For BMRB entry 19737: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 332 (V): N 118.436 118.436 115.022 3.414 RESID 332 (V): HA 4.090 4.090 4.488 -0.398 RESID 332 (V): CA 62.221 62.221 59.815 2.406 RESID 332 (V): CB 32.555 32.555 34.675 -2.120 RESID 332 (V): H 8.152 8.152 7.947 0.205 RESID 333 (S): N 118.633 118.633 116.340 2.293 RESID 333 (S): HA 4.393 4.393 4.187 0.206 RESID 333 (S): CA 57.748 57.748 60.578 -2.830 RESID 333 (S): CB 63.948 63.948 63.181 0.767 RESID 333 (S): H 8.330 8.330 8.861 -0.531 RESID 334 (A): N 125.671 125.671 120.994 4.677 RESID 334 (A): HA 4.280 4.280 4.475 -0.195 RESID 334 (A): CA 52.671 52.671 52.731 -0.060 RESID 334 (A): CB 19.334 19.334 19.849 -0.515 RESID 334 (A): H 8.302 8.302 7.814 0.488 RESID 335 (G): N 106.835 106.835 104.673 2.162 RESID 335 (G): CA 45.204 45.204 45.084 0.119 RESID 335 (G): H 8.216 8.216 7.978 0.238 RESID 336 (G): N 107.412 107.412 109.654 -2.242 RESID 336 (G): CA 45.221 45.221 44.994 0.227 RESID 336 (G): H 8.117 8.117 8.551 -0.434 RESID 337 (N): N 116.088 116.088 116.584 -0.496 RESID 337 (N): HA 4.771 4.771 4.764 0.007 RESID 337 (N): CA 53.610 53.610 53.111 0.499 RESID 337 (N): CB 37.748 37.748 40.279 -2.531 RESID 337 (N): H 8.468 8.468 8.919 -0.451 RESID 338 (T): N 107.842 107.842 109.383 -1.541 RESID 338 (T): HA 3.999 3.999 4.159 -0.160 RESID 338 (T): CA 62.393 62.393 63.084 -0.691 RESID 338 (T): CB 69.303 69.303 68.629 0.674 RESID 338 (T): H 8.064 8.064 8.483 -0.419 RESID 339 (V): N 121.584 121.584 113.735 7.849 RESID 339 (V): CB 32.196 32.196 35.328 -3.131 RESID 339 (V): H 8.432 8.432 7.291 1.141 RESID 340 (L): N 127.153 127.153 123.297 3.856 RESID 340 (L): HA 4.776 4.776 4.661 0.115 RESID 340 (L): CA 52.754 52.754 54.433 -1.679 RESID 340 (L): CB 44.527 44.527 45.538 -1.011 RESID 340 (L): H 9.169 9.169 8.819 0.350 RESID 341 (L): N 122.293 122.293 127.418 -5.125 RESID 341 (L): HA 5.043 5.043 4.830 0.213 RESID 341 (L): CA 53.937 53.937 53.530 0.407 RESID 341 (L): CB 43.440 43.440 44.984 -1.544 RESID 341 (L): H 9.002 9.002 8.770 0.232 RESID 342 (V): N 128.575 128.575 118.358 10.217 RESID 342 (V): HA 5.284 5.284 5.117 0.167 RESID 342 (V): CA 59.533 59.533 59.766 -0.233 RESID 342 (V): CB 33.631 33.631 35.358 -1.727 RESID 342 (V): H 9.443 9.443 8.693 0.750 RESID 343 (S): N 119.193 119.193 117.344 1.849 RESID 343 (S): HA 5.434 5.434 4.859 0.575 RESID 343 (S): CA 57.054 57.054 55.365 1.689 RESID 343 (S): CB 66.320 66.320 65.042 1.278 RESID 343 (S): H 9.365 9.365 8.769 0.596 RESID 344 (N): N 116.394 116.394 118.716 -2.322 RESID 344 (N): HA 4.331 4.331 4.376 -0.045 RESID 344 (N): CA 54.458 54.458 53.623 0.835 RESID 344 (N): CB 39.089 39.089 37.778 1.311 RESID 344 (N): H 8.072 8.072 8.784 -0.712 RESID 345 (L): N 111.879 111.879 116.356 -4.477 RESID 345 (L): HA 4.143 4.143 4.301 -0.158 RESID 345 (L): CA 53.770 53.770 54.600 -0.830 RESID 345 (L): CB 42.368 42.368 42.602 -0.234 RESID 345 (L): H 8.658 8.658 8.128 0.530 RESID 346 (N): N 115.665 115.665 116.665 -1.000 RESID 346 (N): HA 4.413 4.413 4.713 -0.300 RESID 346 (N): CA 52.409 52.409 53.094 -0.685 RESID 346 (N): CB 38.190 38.190 38.711 -0.521 RESID 346 (N): H 8.315 8.315 8.351 -0.036 RESID 347 (E): N 126.441 126.441 116.918 9.523 RESID 347 (E): HA 3.837 3.837 3.913 -0.076 RESID 347 (E): CA 58.990 58.990 57.763 1.227 RESID 347 (E): CB 29.510 29.510 28.601 0.909 RESID 347 (E): H 9.104 9.104 8.633 0.471 RESID 348 (E): N 114.766 114.766 114.955 -0.189 RESID 348 (E): HA 4.130 4.130 4.442 -0.312 RESID 348 (E): CA 57.573 57.573 56.787 0.786 RESID 348 (E): CB 30.426 30.426 30.979 -0.553 RESID 348 (E): H 7.785 7.785 8.640 -0.855 RESID 349 (M): N 112.793 112.793 114.646 -1.853 RESID 349 (M): HA 4.384 4.384 4.605 -0.221 RESID 349 (M): CA 54.717 54.717 56.339 -1.622 RESID 349 (M): CB 34.761 34.761 35.286 -0.525 RESID 349 (M): H 6.924 6.924 8.091 -1.167 RESID 350 (V): N 116.816 116.816 123.283 -6.467 RESID 350 (V): HA 3.835 3.835 4.010 -0.175 RESID 350 (V): CA 64.331 64.331 63.166 1.165 RESID 350 (V): CB 31.894 31.894 29.775 2.119 RESID 350 (V): H 7.763 7.763 7.741 0.022 RESID 351 (T): N 112.273 112.273 117.275 -5.002 RESID 351 (T): HA 4.876 4.876 4.495 0.381 RESID 351 (T): CA 58.264 58.264 63.288 -5.024 RESID 351 (T): H 7.292 7.292 8.135 -0.843 RESID 352 (P): HA 4.189 4.189 4.633 -0.444 RESID 352 (P): CA 66.940 66.940 62.292 4.648 RESID 353 (Q): N 114.210 114.210 117.991 -3.781 RESID 353 (Q): HA 4.033 4.033 4.237 -0.204 RESID 353 (Q): CA 59.273 59.273 59.515 -0.242 RESID 353 (Q): CB 27.519 27.519 27.463 0.056 RESID 353 (Q): H 8.345 8.345 8.974 -0.629 RESID 354 (S): N 115.284 115.284 115.043 0.241 RESID 354 (S): HA 4.414 4.414 4.360 0.054 RESID 354 (S): CA 60.544 60.544 61.429 -0.885 RESID 354 (S): CB 63.176 63.176 62.952 0.224 RESID 354 (S): H 8.188 8.188 8.447 -0.259 RESID 355 (L): N 120.373 120.373 120.791 -0.418 RESID 355 (L): HA 4.199 4.199 4.230 -0.031 RESID 355 (L): CA 57.690 57.690 58.160 -0.470 RESID 355 (L): CB 41.912 41.912 41.400 0.512 RESID 355 (L): H 7.207 7.207 7.563 -0.356 RESID 356 (F): N 119.330 119.330 120.231 -0.901 RESID 356 (F): HA 3.654 3.654 4.341 -0.687 RESID 356 (F): CA 61.539 61.539 60.512 1.027 RESID 356 (F): CB 38.299 38.299 38.977 -0.679 RESID 356 (F): H 8.386 8.386 7.719 0.667 RESID 357 (T): N 114.690 114.690 115.722 -1.032 RESID 357 (T): HA 3.460 3.460 3.849 -0.389 RESID 357 (T): CA 66.041 66.041 64.429 1.612 RESID 357 (T): CB 68.582 68.582 68.556 0.026 RESID 357 (T): H 8.409 8.409 8.641 -0.232 RESID 358 (L): N 118.626 118.626 123.938 -5.312 RESID 358 (L): HA 3.920 3.920 3.938 -0.018 RESID 358 (L): CA 58.493 58.493 58.444 0.049 RESID 358 (L): CB 42.853 42.853 41.391 1.462 RESID 358 (L): H 7.857 7.857 8.004 -0.147 RESID 359 (F): N 113.525 113.525 113.619 -0.094 RESID 359 (F): HA 3.808 3.808 4.325 -0.517 RESID 359 (F): CA 61.696 61.696 60.389 1.308 RESID 359 (F): CB 37.617 37.617 38.562 -0.945 RESID 359 (F): H 8.560 8.560 8.173 0.387 RESID 360 (G): N 107.015 107.015 106.434 0.581 RESID 360 (G): CA 45.118 45.118 45.139 -0.021 RESID 360 (G): H 7.369 7.369 7.719 -0.350 RESID 361 (V): N 117.398 117.398 119.993 -2.595 RESID 361 (V): HA 3.130 3.130 3.976 -0.846 RESID 361 (V): CA 65.171 65.171 64.208 0.963 RESID 361 (V): CB 32.535 32.535 32.797 -0.262 RESID 361 (V): H 6.841 6.841 7.472 -0.631 RESID 362 (Y): N 111.888 111.888 118.384 -6.496 RESID 362 (Y): HA 4.292 4.292 4.488 -0.196 RESID 362 (Y): CA 59.403 59.403 60.120 -0.717 RESID 362 (Y): CB 40.764 40.764 38.374 2.390 RESID 362 (Y): H 7.156 7.156 8.132 -0.976 RESID 363 (G): N 103.160 103.160 103.774 -0.614 RESID 363 (G): CA 43.894 43.894 44.254 -0.360 RESID 363 (G): H 7.473 7.473 7.351 0.122 RESID 364 (D): N 116.898 116.898 120.027 -3.129 RESID 364 (D): HA 4.384 4.384 3.608 0.776 RESID 364 (D): CA 52.647 52.647 55.625 -2.978 RESID 364 (D): H 8.083 8.083 8.037 0.046 RESID 366 (Q): N 125.155 125.155 126.729 -1.574 RESID 366 (Q): HA 4.317 4.317 4.511 -0.194 RESID 366 (Q): CA 56.211 56.211 57.640 -1.429 RESID 366 (Q): CB 29.211 29.211 30.562 -1.351 RESID 366 (Q): H 9.638 9.638 9.023 0.615 RESID 367 (R): N 112.164 112.164 114.683 -2.519 RESID 367 (R): HA 5.321 5.321 4.525 0.796 RESID 367 (R): CA 55.519 55.519 55.342 0.177 RESID 367 (R): CB 35.695 35.695 34.947 0.749 RESID 367 (R): H 7.426 7.426 8.075 -0.649 RESID 368 (V): N 119.377 119.377 117.762 1.615 RESID 368 (V): HA 4.888 4.888 4.756 0.132 RESID 368 (V): CA 60.991 60.991 60.791 0.200 RESID 368 (V): CB 37.192 37.192 36.345 0.847 RESID 368 (V): H 8.564 8.564 8.485 0.079 RESID 369 (K): N 126.587 126.587 122.080 4.507 RESID 369 (K): HA 5.035 5.035 4.967 0.068 RESID 369 (K): CA 54.619 54.619 55.500 -0.881 RESID 369 (K): H 9.065 9.065 8.844 0.221 RESID 370 (I): N 128.806 128.806 121.766 7.040 RESID 370 (I): HA 4.065 4.065 4.341 -0.277 RESID 370 (I): CA 62.798 62.798 60.219 2.579 RESID 370 (I): CB 37.505 37.505 41.846 -4.341 RESID 370 (I): H 8.832 8.832 8.794 0.038 RESID 371 (L): N 127.476 127.476 124.478 2.998 RESID 371 (L): HA 3.937 3.937 4.825 -0.888 RESID 371 (L): CA 55.179 55.179 53.815 1.364 RESID 371 (L): H 8.020 8.020 8.641 -0.621 RESID 376 (D): N 113.413 113.413 126.324 -12.911 RESID 376 (D): HA 4.406 4.406 4.755 -0.349 RESID 376 (D): CA 52.543 52.543 55.308 -2.765 RESID 376 (D): CB 41.506 41.506 41.050 0.456 RESID 376 (D): H 7.764 7.764 8.503 -0.739 RESID 377 (S): N 114.345 114.345 117.621 -3.276 RESID 377 (S): HA 5.792 5.792 5.086 0.706 RESID 377 (S): CA 57.539 57.539 57.301 0.238 RESID 377 (S): CB 68.010 68.010 66.803 1.207 RESID 377 (S): H 8.378 8.378 8.734 -0.356 RESID 378 (A): N 120.230 120.230 121.216 -0.986 RESID 378 (A): HA 5.170 5.170 4.757 0.413 RESID 378 (A): CA 50.108 50.108 51.415 -1.307 RESID 378 (A): CB 24.307 24.307 22.077 2.230 RESID 378 (A): H 9.189 9.189 8.792 0.397 RESID 379 (L): N 118.025 118.025 119.573 -1.548 RESID 379 (L): HA 5.450 5.450 5.233 0.217 RESID 379 (L): CA 52.336 52.336 54.400 -2.064 RESID 379 (L): CB 44.445 44.445 46.925 -2.480 RESID 379 (L): H 8.859 8.859 8.484 0.375 RESID 380 (I): N 119.985 119.985 123.676 -3.691 RESID 380 (I): HA 4.520 4.520 4.543 -0.023 RESID 380 (I): CA 59.377 59.377 59.132 0.245 RESID 380 (I): CB 40.730 40.730 42.203 -1.473 RESID 380 (I): H 8.842 8.842 8.967 -0.125 RESID 381 (Q): N 126.746 126.746 120.992 5.754 RESID 381 (Q): HA 4.956 4.956 4.805 0.151 RESID 381 (Q): CA 54.377 54.377 54.730 -0.353 RESID 381 (Q): CB 31.211 31.211 31.767 -0.556 RESID 381 (Q): H 8.647 8.647 8.627 0.020 RESID 382 (M): N 124.864 124.864 120.185 4.679 RESID 382 (M): HA 5.228 5.228 4.769 0.459 RESID 382 (M): CA 53.089 53.089 54.191 -1.102 RESID 382 (M): CB 32.829 32.829 37.292 -4.463 RESID 382 (M): H 8.870 8.870 8.552 0.318 RESID 383 (A): N 118.520 118.520 121.383 -2.863 RESID 383 (A): HA 4.004 4.004 4.338 -0.334 RESID 383 (A): CA 55.041 55.041 51.978 3.063 RESID 383 (A): CB 19.855 19.855 19.002 0.853 RESID 383 (A): H 7.535 7.535 8.794 -1.259 RESID 384 (D): N 107.044 107.044 117.065 -10.021 RESID 384 (D): HA 4.441 4.441 4.265 0.176 RESID 384 (D): CA 52.858 52.858 54.787 -1.929 RESID 384 (D): CB 42.160 42.160 38.909 3.251 RESID 384 (D): H 7.049 7.049 7.867 -0.818 RESID 385 (G): N 104.559 104.559 103.724 0.835 RESID 385 (G): CA 45.869 45.869 45.599 0.270 RESID 385 (G): H 8.707 8.707 8.597 0.110 RESID 386 (N): N 121.978 121.978 114.748 7.230 RESID 386 (N): HA 4.459 4.459 4.772 -0.313 RESID 386 (N): CA 55.920 55.920 53.308 2.612 RESID 386 (N): CB 38.034 38.034 39.683 -1.649 RESID 386 (N): H 8.443 8.443 8.143 0.300 RESID 387 (Q): N 119.918 119.918 117.703 2.215 RESID 387 (Q): HA 3.860 3.860 4.527 -0.667 RESID 387 (Q): CA 59.168 59.168 57.402 1.766 RESID 387 (Q): H 8.608 8.608 8.319 0.289 RESID 388 (S): N 111.772 111.772 118.044 -6.272 RESID 388 (S): HA 4.063 4.063 4.391 -0.329 RESID 388 (S): CA 61.598 61.598 61.383 0.215 RESID 388 (S): CB 61.327 61.327 62.728 -1.401 RESID 388 (S): H 7.687 7.687 8.751 -1.064 RESID 389 (Q): N 119.765 119.765 120.130 -0.365 RESID 389 (Q): HA 3.757 3.757 4.228 -0.471 RESID 389 (Q): CA 59.390 59.390 58.551 0.839 RESID 389 (Q): CB 28.239 28.239 27.456 0.783 RESID 389 (Q): H 7.313 7.313 8.736 -1.423 RESID 390 (L): N 119.151 119.151 121.981 -2.830 RESID 390 (L): HA 3.809 3.809 4.184 -0.375 RESID 390 (L): CA 58.206 58.206 57.577 0.629 RESID 390 (L): CB 42.739 42.739 40.886 1.853 RESID 390 (L): H 7.873 7.873 7.983 -0.110 RESID 391 (A): N 117.955 117.955 121.411 -3.456 RESID 391 (A): HA 3.488 3.488 4.097 -0.609 RESID 391 (A): CA 55.101 55.101 55.206 -0.105 RESID 391 (A): CB 18.596 18.596 18.334 0.262 RESID 391 (A): H 8.126 8.126 8.338 -0.212 RESID 392 (M): N 115.175 115.175 119.255 -4.080 RESID 392 (M): HA 3.607 3.607 4.086 -0.479 RESID 392 (M): CA 60.013 60.013 59.435 0.577 RESID 392 (M): CB 33.087 33.087 32.689 0.398 RESID 392 (M): H 8.004 8.004 8.141 -0.137 RESID 393 (N): N 114.643 114.643 116.085 -1.442 RESID 393 (N): HA 4.147 4.147 4.433 -0.286 RESID 393 (N): CA 55.844 55.844 56.158 -0.314 RESID 393 (N): CB 38.108 38.108 38.685 -0.577 RESID 393 (N): H 8.059 8.059 8.149 -0.090 RESID 394 (H): N 113.378 113.378 117.121 -3.743 RESID 394 (H): HA 4.569 4.569 4.481 0.088 RESID 394 (H): CA 57.436 57.436 58.908 -1.472 RESID 394 (H): CB 31.380 31.380 30.528 0.852 RESID 394 (H): H 7.410 7.410 8.120 -0.710 RESID 395 (L): N 113.636 113.636 117.870 -4.234 RESID 395 (L): HA 4.311 4.311 4.311 0.000 RESID 395 (L): CA 54.959 54.959 54.974 -0.015 RESID 395 (L): CB 42.445 42.445 41.915 0.530 RESID 395 (L): H 7.928 7.928 8.214 -0.286 RESID 396 (N): N 114.468 114.468 118.841 -4.373 RESID 396 (N): HA 4.192 4.192 4.728 -0.536 RESID 396 (N): CA 56.494 56.494 54.718 1.776 RESID 396 (N): CB 39.606 39.606 39.020 0.586 RESID 396 (N): H 7.337 7.337 8.047 -0.710 RESID 397 (G): N 113.631 113.631 105.453 8.178 RESID 397 (G): CA 45.912 45.912 45.300 0.612 RESID 397 (G): H 8.691 8.691 7.501 1.190 RESID 398 (Q): N 116.743 116.743 118.748 -2.005 RESID 398 (Q): HA 4.304 4.304 4.287 0.017 RESID 398 (Q): CA 53.727 53.727 54.922 -1.195 RESID 398 (Q): CB 27.520 27.520 29.903 -2.383 RESID 398 (Q): H 7.289 7.289 7.992 -0.703 RESID 399 (K): N 118.871 118.871 119.735 -0.864 RESID 399 (K): HA 4.893 4.893 4.301 0.592 RESID 399 (K): CA 55.338 55.338 57.123 -1.785 RESID 399 (K): CB 34.045 34.045 31.381 2.664 RESID 399 (K): H 8.548 8.548 8.102 0.446 RESID 400 (M): N 121.680 121.680 114.231 7.449 RESID 400 (M): HA 4.283 4.283 4.419 -0.136 RESID 400 (M): CA 54.234 54.234 56.073 -1.839 RESID 400 (M): CB 34.079 34.079 31.676 2.403 RESID 400 (M): H 8.832 8.832 8.423 0.409 RESID 401 (Y): N 129.838 129.838 117.193 12.645 RESID 401 (Y): HA 4.367 4.367 4.628 -0.261 RESID 401 (Y): CA 58.517 58.517 59.179 -0.662 RESID 401 (Y): CB 36.199 36.199 40.335 -4.136 RESID 401 (Y): H 10.355 10.355 8.121 2.234 RESID 402 (G): N 102.206 102.206 106.063 -3.857 RESID 402 (G): CA 45.793 45.793 45.083 0.710 RESID 402 (G): H 9.111 9.111 8.253 0.858 RESID 403 (K): N 119.554 119.554 117.359 2.195 RESID 403 (K): HA 4.534 4.534 4.600 -0.066 RESID 403 (K): CA 53.944 53.944 54.909 -0.965 RESID 403 (K): CB 35.262 35.262 34.745 0.517 RESID 403 (K): H 7.511 7.511 7.575 -0.064 RESID 404 (I): N 120.369 120.369 122.024 -1.655 RESID 404 (I): HA 4.028 4.028 3.994 0.034 RESID 404 (I): CA 60.763 60.763 61.040 -0.277 RESID 404 (I): CB 36.887 36.887 37.244 -0.357 RESID 404 (I): H 8.337 8.337 8.878 -0.541 RESID 405 (I): N 125.586 125.586 120.370 5.216 RESID 405 (I): CB 39.713 39.713 36.772 2.942 RESID 405 (I): H 8.724 8.724 7.473 1.251 RESID 406 (R): N 121.668 121.668 123.878 -2.210 RESID 406 (R): HA 5.055 5.055 4.490 0.565 RESID 406 (R): CA 53.736 53.736 56.495 -2.759 RESID 406 (R): CB 31.596 31.596 31.180 0.416 RESID 406 (R): H 8.154 8.154 7.885 0.269 RESID 407 (V): N 124.189 124.189 124.414 -0.225 RESID 407 (V): HA 4.992 4.992 4.948 0.044 RESID 407 (V): CA 61.249 61.249 61.234 0.015 RESID 407 (V): CB 34.454 34.454 36.306 -1.852 RESID 407 (V): H 8.915 8.915 8.279 0.636 RESID 408 (T): N 117.424 117.424 112.275 5.149 RESID 408 (T): HA 4.719 4.719 4.706 0.013 RESID 408 (T): CA 59.339 59.339 59.713 -0.374 RESID 408 (T): CB 71.919 71.919 71.805 0.114 RESID 408 (T): H 8.883 8.883 8.821 0.062 RESID 409 (L): N 120.939 120.939 121.835 -0.896 RESID 409 (L): HA 4.427 4.427 4.358 0.069 RESID 409 (L): CA 55.004 55.004 54.437 0.567 RESID 409 (L): CB 42.524 42.524 41.994 0.530 RESID 409 (L): H 8.268 8.268 8.521 -0.253 RESID 410 (S): N 118.432 118.432 118.388 0.044 RESID 410 (S): HA 4.305 4.305 4.279 0.026 RESID 410 (S): CA 57.162 57.162 58.746 -1.584 RESID 410 (S): CB 64.100 64.100 63.389 0.711 RESID 410 (S): H 8.428 8.428 8.353 0.075 RESID 414 (T): N 108.862 108.862 113.766 -4.904 RESID 414 (T): HA 4.136 4.136 4.210 -0.074 RESID 414 (T): CA 59.816 59.816 61.984 -2.168 RESID 414 (T): CB 70.800 70.800 69.345 1.455 RESID 414 (T): H 7.507 7.507 8.233 -0.726 RESID 415 (V): N 121.621 121.621 120.133 1.488 RESID 415 (V): HA 3.822 3.822 4.009 -0.187 RESID 415 (V): CA 61.506 61.506 62.520 -1.014 RESID 415 (V): CB 32.010 32.010 32.704 -0.694 RESID 415 (V): H 8.146 8.146 7.996 0.150 RESID 416 (Q): N 125.218 125.218 117.239 7.979 RESID 416 (Q): HA 4.094 4.094 4.322 -0.228 RESID 416 (Q): CA 55.773 55.773 55.821 -0.048 RESID 416 (Q): CB 29.525 29.525 28.952 0.573 RESID 416 (Q): H 8.330 8.330 8.206 0.124 RESID 417 (L): N 123.766 123.766 120.240 3.526 RESID 417 (L): HA 4.438 4.438 4.145 0.293 RESID 417 (L): CA 52.059 52.059 55.085 -3.026 RESID 417 (L): CB 40.725 40.725 39.415 1.310 RESID 417 (L): H 8.331 8.331 8.225 0.107 RESID 418 (P): HA 4.320 4.320 4.327 -0.007 RESID 418 (P): CA 62.898 62.898 63.756 -0.858 RESID 418 (P): CB 31.775 31.775 32.181 -0.406 RESID 419 (R): N 120.079 120.079 119.776 0.303 RESID 419 (R): HA 4.143 4.143 4.339 -0.196 RESID 419 (R): CA 56.001 56.001 54.964 1.037 RESID 419 (R): CB 30.528 30.528 30.698 -0.170 RESID 419 (R): H 8.312 8.312 7.894 0.418 RESID 420 (E): N 120.304 120.304 119.245 1.059 RESID 420 (E): HA 4.044 4.044 4.140 -0.096 RESID 420 (E): CA 57.510 57.510 58.389 -0.879 RESID 420 (E): CB 29.326 29.326 29.334 -0.008 RESID 420 (E): H 8.373 8.373 8.682 -0.309 RESID 421 (G): N 110.113 110.113 105.391 4.722 RESID 421 (G): CA 45.492 45.492 44.774 0.718 RESID 421 (G): H 8.435 8.435 8.117 0.318 RESID 422 (L): N 120.215 120.215 121.109 -0.894 RESID 422 (L): HA 4.328 4.328 5.108 -0.780 RESID 422 (L): CA 54.684 54.684 53.728 0.956 RESID 422 (L): CB 42.529 42.529 42.191 0.338 RESID 422 (L): H 7.790 7.790 8.018 -0.228 RESID 423 (D): N 119.671 119.671 118.989 0.682 RESID 423 (D): HA 4.522 4.522 4.300 0.222 RESID 423 (D): CA 53.814 53.814 55.566 -1.752 RESID 423 (D): CB 41.016 41.016 40.381 0.635 RESID 423 (D): H 8.245 8.245 8.513 -0.268 RESID 424 (D): N 120.793 120.793 114.557 6.236 RESID 424 (D): HA 4.445 4.445 4.340 0.105 RESID 424 (D): CA 54.392 54.392 55.214 -0.822 RESID 424 (D): CB 40.887 40.887 40.471 0.416 RESID 424 (D): H 8.216 8.216 8.403 -0.187 RESID 425 (Q): N 117.191 117.191 116.738 0.453 RESID 425 (Q): HA 4.105 4.105 4.559 -0.454 RESID 425 (Q): CA 56.115 56.115 56.458 -0.343 RESID 425 (Q): CB 27.199 27.199 31.515 -4.316 RESID 425 (Q): H 8.380 8.380 8.204 0.176 RESID 426 (G): N 106.974 106.974 108.583 -1.609 RESID 426 (G): CA 45.359 45.359 45.560 -0.201 RESID 426 (G): H 8.240 8.240 8.426 -0.186 RESID 427 (L): N 119.079 119.079 120.436 -1.357 RESID 427 (L): HA 4.296 4.296 4.438 -0.142 RESID 427 (L): CA 55.145 55.145 55.474 -0.329 RESID 427 (L): CB 42.185 42.185 40.166 2.019 RESID 427 (L): H 7.842 7.842 8.180 -0.338 RESID 428 (T): N 114.326 114.326 110.014 4.312 RESID 428 (T): HA 5.180 5.180 4.469 0.711 RESID 428 (T): CA 60.733 60.733 60.780 -0.047 RESID 428 (T): CB 69.920 69.920 71.448 -1.528 RESID 428 (T): H 8.031 8.031 7.409 0.622 RESID 429 (K): N 122.898 122.898 121.626 1.272 RESID 429 (K): HA 4.257 4.257 4.313 -0.056 RESID 429 (K): CA 54.434 54.434 55.626 -1.192 RESID 429 (K): CB 36.499 36.499 33.455 3.044 RESID 429 (K): H 8.787 8.787 8.698 0.089 RESID 430 (D): N 123.273 123.273 124.923 -1.650 RESID 430 (D): HA 4.745 4.745 4.600 0.145 RESID 430 (D): CA 53.195 53.195 52.453 0.742 RESID 430 (D): CB 43.175 43.175 39.825 3.350 RESID 430 (D): H 8.327 8.327 8.706 -0.379 RESID 431 (F): N 123.916 123.916 119.943 3.973 RESID 431 (F): HA 4.518 4.518 4.226 0.292 RESID 431 (F): CA 57.200 57.200 55.814 1.386 RESID 431 (F): CB 40.944 40.944 36.905 4.039 RESID 431 (F): H 8.723 8.723 7.940 0.783 RESID 432 (G): N 108.085 108.085 108.784 -0.699 RESID 432 (G): CA 47.309 47.309 46.443 0.866 RESID 432 (G): H 8.741 8.741 8.459 0.282 RESID 433 (N): N 117.492 117.492 117.870 -0.378 RESID 433 (N): HA 4.772 4.772 4.675 0.097 RESID 433 (N): CA 53.187 53.187 53.602 -0.415 RESID 433 (N): CB 38.024 38.024 38.429 -0.405 RESID 433 (N): H 8.907 8.907 7.917 0.990 RESID 434 (S): N 113.570 113.570 113.944 -0.374 RESID 434 (S): HA 4.336 4.336 4.561 -0.225 RESID 434 (S): CA 56.275 56.275 58.767 -2.492 RESID 434 (S): CB 63.723 63.723 62.432 1.290 RESID 434 (S): H 7.217 7.217 8.251 -1.034 RESID 435 (P): HA 4.505 4.505 4.380 0.125 RESID 435 (P): CA 63.360 63.360 64.130 -0.770 RESID 436 (L): N 116.190 116.190 109.918 6.272 RESID 436 (L): HA 4.223 4.223 5.123 -0.900 RESID 436 (L): CA 54.521 54.521 53.758 0.763 RESID 436 (L): CB 41.964 41.964 42.697 -0.733 RESID 436 (L): H 8.180 8.180 7.602 0.578 RESID 437 (H): N 120.084 120.084 119.124 0.960 RESID 437 (H): HA 4.408 4.408 5.112 -0.704 RESID 437 (H): CA 56.135 56.135 55.933 0.202 RESID 437 (H): CB 31.500 31.500 33.941 -2.442 RESID 437 (H): H 7.079 7.079 7.796 -0.717 RESID 438 (R): N 123.100 123.100 119.629 3.471 RESID 438 (R): H 9.419 9.419 8.765 0.654 RESID 439 (F): N 118.182 118.182 120.690 -2.508 RESID 439 (F): HA 4.327 4.327 4.527 -0.200 RESID 439 (F): CA 58.654 58.654 58.155 0.499 RESID 439 (F): CB 37.270 37.270 39.147 -1.877 RESID 439 (F): H 9.546 9.546 7.852 1.694 RESID 443 (G): N 108.659 108.659 110.243 -1.584 RESID 443 (G): CA 44.948 44.948 45.444 -0.495 RESID 443 (G): H 8.487 8.487 7.975 0.512 RESID 449 (N): N 117.354 117.354 115.586 1.768 RESID 449 (N): H 7.701 7.701 8.620 -0.919 RESID 450 (I): N 119.490 119.490 110.622 8.868 RESID 450 (I): HA 3.925 3.925 4.363 -0.438 RESID 450 (I): CA 60.361 60.361 59.655 0.706 RESID 450 (I): CB 37.986 37.986 41.496 -3.510 RESID 450 (I): H 7.248 7.248 6.829 0.419 RESID 451 (F): N 124.548 124.548 118.173 6.375 RESID 451 (F): CB 40.010 40.010 41.389 -1.379 RESID 451 (F): H 7.718 7.718 7.905 -0.187 RESID 453 (P): HA 1.450 1.450 2.132 -0.682 RESID 453 (P): CA 62.380 62.380 61.589 0.791 RESID 454 (S): N 116.618 116.618 117.156 -0.538 RESID 454 (S): HA 4.415 4.415 4.530 -0.115 RESID 454 (S): CA 55.657 55.657 57.544 -1.887 RESID 454 (S): CB 65.778 65.778 65.629 0.149 RESID 454 (S): H 6.517 6.517 7.673 -1.156 RESID 455 (A): N 119.555 119.555 123.195 -3.640 RESID 455 (A): HA 4.016 4.016 4.437 -0.421 RESID 455 (A): CA 53.527 53.527 53.535 -0.007 RESID 455 (A): CB 18.032 18.032 19.569 -1.537 RESID 455 (A): H 8.333 8.333 8.707 -0.374 RESID 456 (T): N 111.646 111.646 113.969 -2.323 RESID 456 (T): HA 4.432 4.432 5.049 -0.617 RESID 456 (T): CA 62.792 62.792 61.218 1.574 RESID 456 (T): CB 68.470 68.470 71.201 -2.731 RESID 456 (T): H 8.004 8.004 7.579 0.425 RESID 457 (L): N 126.262 126.262 124.909 1.353 RESID 457 (L): HA 4.840 4.840 4.984 -0.144 RESID 457 (L): CA 52.152 52.152 53.932 -1.780 RESID 457 (L): CB 44.472 44.472 43.094 1.378 RESID 457 (L): H 9.281 9.281 9.277 0.004 RESID 458 (H): N 120.612 120.612 124.478 -3.866 RESID 458 (H): HA 4.827 4.827 4.793 0.034 RESID 458 (H): CA 55.127 55.127 56.949 -1.822 RESID 458 (H): CB 33.200 33.200 32.321 0.879 RESID 458 (H): H 8.883 8.883 9.022 -0.139 RESID 459 (L): N 128.382 128.382 118.666 9.716 RESID 459 (L): HA 5.262 5.262 4.793 0.469 RESID 459 (L): CA 53.173 53.173 53.801 -0.628 RESID 459 (L): CB 43.880 43.880 45.270 -1.390 RESID 459 (L): H 9.093 9.093 8.574 0.519 RESID 460 (S): N 112.154 112.154 115.467 -3.313 RESID 460 (S): HA 5.261 5.261 4.623 0.638 RESID 460 (S): CA 57.334 57.334 57.226 0.108 RESID 460 (S): CB 65.964 65.964 63.692 2.272 RESID 460 (S): H 8.927 8.927 8.585 0.342 RESID 461 (N): N 116.860 116.860 122.548 -5.688 RESID 461 (N): HA 4.381 4.381 4.590 -0.209 RESID 461 (N): CA 53.424 53.424 53.799 -0.375 RESID 461 (N): CB 38.181 38.181 39.180 -0.999 RESID 461 (N): H 8.408 8.408 8.468 -0.060 RESID 462 (I): N 117.706 117.706 121.965 -4.259 RESID 462 (I): HA 4.340 4.340 4.458 -0.118 RESID 462 (I): CA 58.677 58.677 57.842 0.835 RESID 462 (I): CB 38.264 38.264 39.784 -1.520 RESID 462 (I): H 7.856 7.856 8.078 -0.222 RESID 464 (P): HA 4.228 4.228 4.433 -0.205 RESID 464 (P): CA 64.305 64.305 64.643 -0.338 RESID 464 (P): CB 31.721 31.721 31.684 0.037 RESID 465 (S): N 108.155 108.155 112.856 -4.701 RESID 465 (S): HA 4.122 4.122 4.506 -0.384 RESID 465 (S): CA 58.395 58.395 57.981 0.414 RESID 465 (S): CB 62.901 62.901 64.137 -1.236 RESID 465 (S): H 7.342 7.342 8.319 -0.977 RESID 466 (V): N 122.606 122.606 121.256 1.350 RESID 466 (V): HA 4.004 4.004 4.114 -0.110 RESID 466 (V): CA 62.816 62.816 61.346 1.470 RESID 466 (V): CB 32.613 32.613 33.538 -0.925 RESID 466 (V): H 7.291 7.291 7.296 -0.005 RESID 467 (A): N 128.651 128.651 128.871 -0.220 RESID 467 (A): HA 4.765 4.765 4.619 0.146 RESID 467 (A): CA 49.998 49.998 51.110 -1.112 RESID 467 (A): CB 21.435 21.435 20.929 0.506 RESID 467 (A): H 8.832 8.832 7.861 0.971 RESID 468 (E): N 121.861 121.861 119.389 2.472 RESID 468 (E): HA 2.942 2.942 3.724 -0.782 RESID 468 (E): CA 59.835 59.835 59.352 0.483 RESID 468 (E): CB 28.137 28.137 29.149 -1.012 RESID 468 (E): H 9.085 9.085 8.822 0.263 RESID 469 (E): N 115.238 115.238 115.902 -0.664 RESID 469 (E): HA 3.636 3.636 4.125 -0.489 RESID 469 (E): CA 59.975 59.975 58.113 1.862 RESID 469 (E): CB 28.975 28.975 28.964 0.011 RESID 469 (E): H 9.127 9.127 8.561 0.566 RESID 470 (D): N 116.539 116.539 117.699 -1.160 RESID 470 (D): HA 4.279 4.279 4.783 -0.504 RESID 470 (D): CA 57.178 57.178 55.345 1.833 RESID 470 (D): CB 41.111 41.111 44.055 -2.944 RESID 470 (D): H 6.845 6.845 7.799 -0.954 RESID 471 (L): N 118.706 118.706 122.415 -3.709 RESID 471 (L): HA 3.995 3.995 3.921 0.074 RESID 471 (L): CA 57.592 57.592 57.700 -0.108 RESID 471 (L): H 7.174 7.174 8.670 -1.496 RESID 472 (R): N 117.480 117.480 117.713 -0.233 RESID 472 (R): HA 3.602 3.602 4.426 -0.824 RESID 472 (R): CA 61.081 61.081 59.281 1.800 RESID 472 (R): CB 29.813 29.813 28.709 1.104 RESID 472 (R): H 8.427 8.427 8.202 0.225 RESID 473 (T): N 114.788 114.788 116.174 -1.386 RESID 473 (T): HA 3.762 3.762 4.050 -0.288 RESID 473 (T): CA 66.512 66.512 65.080 1.432 RESID 473 (T): CB 68.939 68.939 68.532 0.407 RESID 473 (T): H 7.781 7.781 7.540 0.241 RESID 474 (L): N 120.563 120.563 121.073 -0.510 RESID 474 (L): HA 3.768 3.768 3.964 -0.196 RESID 474 (L): CA 58.275 58.275 58.274 0.001 RESID 474 (L): CB 42.664 42.664 41.475 1.189 RESID 474 (L): H 7.467 7.467 7.766 -0.299 RESID 475 (F): N 114.134 114.134 117.999 -3.865 RESID 475 (F): HA 3.770 3.770 4.438 -0.668 RESID 475 (F): CA 61.618 61.618 58.851 2.767 RESID 475 (F): CB 38.122 38.122 38.109 0.013 RESID 475 (F): H 7.983 7.983 8.651 -0.668 RESID 476 (A): N 125.602 125.602 119.953 5.649 RESID 476 (A): HA 4.301 4.301 3.486 0.815 RESID 476 (A): CA 54.154 54.154 52.697 1.456 RESID 476 (A): CB 18.030 18.030 18.356 -0.326 RESID 476 (A): H 8.591 8.591 7.492 1.099 RESID 477 (N): N 115.515 115.515 113.147 2.368 RESID 477 (N): HA 4.533 4.533 4.763 -0.230 RESID 477 (N): CA 54.536 54.536 53.446 1.090 RESID 477 (N): CB 37.899 37.899 39.715 -1.816 RESID 477 (N): H 7.942 7.942 7.640 0.302 RESID 478 (T): N 107.903 107.903 111.995 -4.092 RESID 478 (T): HA 4.315 4.315 4.291 0.024 RESID 478 (T): CA 63.079 63.079 64.275 -1.196 RESID 478 (T): CB 71.023 71.023 69.572 1.451 RESID 478 (T): H 7.250 7.250 7.393 -0.143 RESID 479 (G): N 107.479 107.479 108.311 -0.832 RESID 479 (G): CA 44.851 44.851 44.826 0.025 RESID 479 (G): H 7.945 7.945 7.809 0.136 RESID 480 (G): N 105.949 105.949 108.951 -3.002 RESID 480 (G): CA 43.583 43.583 44.360 -0.777 RESID 480 (G): H 6.830 6.830 7.713 -0.883 RESID 481 (T): N 115.776 115.776 113.183 2.593 RESID 481 (T): HA 4.343 4.343 4.825 -0.482 RESID 481 (T): CA 62.206 62.206 62.728 -0.522 RESID 481 (T): CB 70.754 70.754 69.077 1.677 RESID 481 (T): H 9.195 9.195 8.265 0.930 RESID 482 (V): N 124.673 124.673 121.928 2.745 RESID 482 (V): HA 4.118 4.118 4.300 -0.182 RESID 482 (V): CA 62.500 62.500 62.370 0.130 RESID 482 (V): CB 30.909 30.909 33.473 -2.564 RESID 482 (V): H 8.598 8.598 7.723 0.875 RESID 483 (K): N 127.687 127.687 119.781 7.906 RESID 483 (K): HA 4.153 4.153 3.882 0.271 RESID 483 (K): CA 55.958 55.958 57.076 -1.118 RESID 483 (K): CB 33.242 33.242 29.925 3.317 RESID 483 (K): H 9.126 9.126 8.008 1.118 RESID 484 (A): N 117.315 117.315 121.444 -4.129 RESID 484 (A): HA 4.422 4.422 4.137 0.285 RESID 484 (A): CA 52.026 52.026 52.840 -0.814 RESID 484 (A): CB 22.169 22.169 19.656 2.513 RESID 484 (A): H 7.659 7.659 7.539 0.120 RESID 485 (F): N 120.002 120.002 123.894 -3.892 RESID 485 (F): HA 4.735 4.735 5.490 -0.755 RESID 485 (F): CA 57.371 57.371 55.776 1.595 RESID 485 (F): CB 43.341 43.341 41.809 1.532 RESID 485 (F): H 8.343 8.343 8.291 0.052 RESID 486 (K): N 126.958 126.958 127.635 -0.677 RESID 486 (K): HA 4.146 4.146 4.392 -0.246 RESID 486 (K): CA 56.021 56.021 55.053 0.967 RESID 486 (K): CB 36.627 36.627 35.714 0.913 RESID 486 (K): H 7.970 7.970 8.603 -0.633 RESID 487 (F): N 125.035 125.035 120.346 4.689 RESID 487 (F): HA 4.473 4.473 5.019 -0.546 RESID 487 (F): CA 59.255 59.255 54.743 4.512 RESID 487 (F): CB 40.457 40.457 40.704 -0.247 RESID 487 (F): H 8.775 8.775 7.697 1.078 RESID 492 (K): N 114.927 114.927 118.206 -3.279 RESID 492 (K): CB 32.956 32.956 31.852 1.104 RESID 492 (K): H 8.096 8.096 8.682 -0.586 RESID 493 (M): N 112.539 112.539 114.485 -1.946 RESID 493 (M): HA 5.230 5.230 4.691 0.539 RESID 493 (M): CA 53.413 53.413 54.211 -0.798 RESID 493 (M): CB 32.195 32.195 36.736 -4.541 RESID 493 (M): H 7.738 7.738 7.397 0.341 RESID 494 (A): N 119.907 119.907 120.144 -0.237 RESID 494 (A): CB 24.557 24.557 22.459 2.098 RESID 494 (A): H 8.758 8.758 8.442 0.316 RESID 495 (L): N 118.547 118.547 116.056 2.491 RESID 495 (L): HA 4.430 4.430 5.386 -0.956 RESID 495 (L): CA 55.205 55.205 53.718 1.487 RESID 495 (L): CB 45.542 45.542 45.647 -0.105 RESID 495 (L): H 8.263 8.263 8.439 -0.176 RESID 496 (L): N 120.496 120.496 119.882 0.614 RESID 496 (L): HA 5.089 5.089 5.473 -0.384 RESID 496 (L): CA 52.949 52.949 53.774 -0.825 RESID 496 (L): CB 45.607 45.607 46.017 -0.410 RESID 496 (L): H 8.391 8.391 9.007 -0.616 RESID 497 (Q): N 127.280 127.280 120.635 6.645 RESID 497 (Q): HA 5.087 5.087 5.027 0.060 RESID 497 (Q): CA 54.147 54.147 54.524 -0.377 RESID 497 (Q): CB 32.584 32.584 31.733 0.851 RESID 497 (Q): H 8.728 8.728 8.434 0.294 RESID 498 (M): N 124.717 124.717 123.991 0.726 RESID 498 (M): HA 5.665 5.665 4.626 1.039 RESID 498 (M): CA 52.930 52.930 54.263 -1.333 RESID 498 (M): CB 31.133 31.133 34.188 -3.055 RESID 498 (M): H 8.678 8.678 8.439 0.239 RESID 499 (A): N 118.759 118.759 124.795 -6.036 RESID 499 (A): HA 3.912 3.912 4.284 -0.372 RESID 499 (A): CA 55.801 55.801 54.150 1.651 RESID 499 (A): CB 19.594 19.594 19.320 0.274 RESID 499 (A): H 8.139 8.139 8.591 -0.452 RESID 500 (T): N 99.768 99.768 108.756 -8.988 RESID 500 (T): HA 4.722 4.722 4.487 0.235 RESID 500 (T): CA 58.087 58.087 60.348 -2.261 RESID 500 (T): H 6.939 6.939 7.157 -0.218 RESID 501 (V): N 121.001 121.001 123.993 -2.992 RESID 501 (V): HA 3.372 3.372 3.903 -0.531 RESID 501 (V): CA 66.115 66.115 65.433 0.682 RESID 501 (V): CB 31.556 31.556 32.142 -0.586 RESID 501 (V): H 8.712 8.712 8.653 0.059 RESID 502 (E): N 118.994 118.994 119.729 -0.735 RESID 502 (E): HA 3.891 3.891 4.169 -0.278 RESID 502 (E): CA 61.141 61.141 59.583 1.558 RESID 502 (E): CB 29.023 29.023 28.767 0.256 RESID 502 (E): H 8.602 8.602 8.070 0.532 RESID 503 (E): N 118.481 118.481 119.141 -0.660 RESID 503 (E): HA 3.936 3.936 4.241 -0.305 RESID 503 (E): CA 58.747 58.747 58.612 0.135 RESID 503 (E): CB 28.055 28.055 28.782 -0.727 RESID 503 (E): H 7.921 7.921 8.779 -0.858 RESID 504 (A): N 124.527 124.527 124.242 0.285 RESID 504 (A): HA 4.186 4.186 4.171 0.015 RESID 504 (A): CA 55.880 55.880 55.562 0.318 RESID 504 (A): CB 19.569 19.569 18.546 1.023 RESID 504 (A): H 7.828 7.828 8.238 -0.410 RESID 505 (I): N 117.570 117.570 119.740 -2.170 RESID 505 (I): HA 3.593 3.593 4.003 -0.410 RESID 505 (I): CA 66.680 66.680 65.211 1.469 RESID 505 (I): CB 38.715 38.715 38.173 0.542 RESID 505 (I): H 8.648 8.648 8.645 0.003 RESID 506 (Q): N 115.758 115.758 119.193 -3.435 RESID 506 (Q): HA 3.696 3.696 4.181 -0.485 RESID 506 (Q): CA 58.302 58.302 58.301 0.001 RESID 506 (Q): CB 28.270 28.270 28.270 0.000 RESID 506 (Q): H 7.389 7.389 8.315 -0.926 RESID 507 (A): N 117.991 117.991 123.653 -5.662 RESID 507 (A): HA 3.925 3.925 4.164 -0.239 RESID 507 (A): CA 55.336 55.336 55.432 -0.096 RESID 507 (A): CB 18.673 18.673 18.746 -0.073 RESID 507 (A): H 8.046 8.046 8.256 -0.210 RESID 508 (L): N 119.278 119.278 117.902 1.376 RESID 508 (L): HA 3.592 3.592 4.150 -0.558 RESID 508 (L): CA 60.597 60.597 57.640 2.957 RESID 508 (L): CB 42.028 42.028 40.596 1.432 RESID 508 (L): H 8.303 8.303 8.422 -0.119 RESID 509 (I): N 116.682 116.682 121.141 -4.459 RESID 509 (I): HA 3.397 3.397 3.711 -0.314 RESID 509 (I): CA 66.254 66.254 66.024 0.230 RESID 509 (I): CB 38.282 38.282 37.870 0.412 RESID 509 (I): H 7.923 7.923 8.246 -0.323 RESID 510 (D): N 116.726 116.726 119.849 -3.123 RESID 510 (D): HA 4.517 4.517 4.527 -0.010 RESID 510 (D): CA 57.409 57.409 56.846 0.563 RESID 510 (D): CB 41.673 41.673 41.472 0.201 RESID 510 (D): H 7.985 7.985 7.956 0.029 RESID 511 (L): N 115.930 115.930 117.318 -1.388 RESID 511 (L): HA 4.516 4.516 4.555 -0.039 RESID 511 (L): CA 54.594 54.594 54.575 0.019 RESID 511 (L): CB 42.305 42.305 41.764 0.541 RESID 511 (L): H 8.486 8.486 8.048 0.438 RESID 512 (H): N 120.091 120.091 120.173 -0.082 RESID 512 (H): HA 4.333 4.333 3.801 0.532 RESID 512 (H): CA 60.213 60.213 59.546 0.667 RESID 512 (H): CB 30.717 30.717 29.745 0.972 RESID 512 (H): H 8.426 8.426 7.943 0.483 RESID 513 (N): N 123.067 123.067 113.477 9.590 RESID 513 (N): HA 4.058 4.058 4.576 -0.518 RESID 513 (N): CA 55.184 55.184 52.693 2.491 RESID 513 (N): CB 39.154 39.154 39.212 -0.058 RESID 513 (N): H 8.513 8.513 8.022 0.491 RESID 514 (Y): N 122.626 122.626 121.751 0.875 RESID 514 (Y): HA 3.901 3.901 4.828 -0.927 RESID 514 (Y): CA 60.423 60.423 56.343 4.080 RESID 514 (Y): CB 40.096 40.096 38.208 1.888 RESID 514 (Y): H 8.179 8.179 8.058 0.121 RESID 515 (N): N 124.311 124.311 122.029 2.282 RESID 515 (N): HA 3.976 3.976 4.744 -0.768 RESID 515 (N): CA 53.133 53.133 53.350 -0.217 RESID 515 (N): CB 36.664 36.664 40.171 -3.507 RESID 515 (N): H 7.942 7.942 8.845 -0.903 RESID 516 (L): N 126.151 126.151 118.341 7.810 RESID 516 (L): HA 4.292 4.292 4.184 0.108 RESID 516 (L): CA 54.941 54.941 55.710 -0.769 RESID 516 (L): CB 42.681 42.681 39.084 3.597 RESID 516 (L): H 8.227 8.227 8.517 -0.290 RESID 517 (G): N 106.864 106.864 105.797 1.067 RESID 517 (G): CA 44.123 44.123 44.658 -0.535 RESID 517 (G): H 7.724 7.724 7.567 0.157 RESID 518 (E): N 116.706 116.706 119.976 -3.270 RESID 518 (E): HA 3.790 3.790 4.097 -0.307 RESID 518 (E): CA 57.430 57.430 58.993 -1.563 RESID 518 (E): CB 27.806 27.806 29.593 -1.787 RESID 518 (E): H 8.788 8.788 8.738 0.050 RESID 519 (N): N 112.693 112.693 114.942 -2.249 RESID 519 (N): HA 4.070 4.070 4.692 -0.622 RESID 519 (N): CA 54.406 54.406 53.183 1.223 RESID 519 (N): CB 37.807 37.807 38.336 -0.529 RESID 519 (N): H 8.747 8.747 8.102 0.645 RESID 520 (H): N 117.678 117.678 119.370 -1.692 RESID 520 (H): HA 4.512 4.512 4.210 0.302 RESID 520 (H): CA 55.764 55.764 56.851 -1.087 RESID 520 (H): CB 28.746 28.746 28.161 0.585 RESID 520 (H): H 7.777 7.777 7.666 0.111 RESID 521 (H): N 120.985 120.985 114.625 6.360 RESID 521 (H): HA 4.838 4.838 4.036 0.802 RESID 521 (H): CA 54.557 54.557 56.548 -1.991 RESID 521 (H): CB 28.853 28.853 28.263 0.590 RESID 521 (H): H 8.348 8.348 7.978 0.370 RESID 522 (L): HA 4.215 4.215 4.004 0.211 RESID 522 (L): CA 55.175 55.175 57.364 -2.189 RESID 522 (L): CB 43.513 43.513 42.807 0.706 RESID 523 (R): N 125.142 125.142 111.123 14.019 RESID 523 (R): HA 5.185 5.185 4.138 1.047 RESID 523 (R): CA 54.569 54.569 54.501 0.068 RESID 523 (R): CB 31.066 31.066 31.700 -0.634 RESID 523 (R): H 8.390 8.390 7.818 0.572 RESID 524 (V): N 126.763 126.763 119.753 7.010 RESID 524 (V): HA 4.959 4.959 5.049 -0.090 RESID 524 (V): CA 61.518 61.518 60.150 1.368 RESID 524 (V): CB 34.226 34.226 34.940 -0.714 RESID 524 (V): H 10.635 10.635 7.989 2.647 RESID 525 (S): N 121.217 121.217 117.280 3.937 RESID 525 (S): HA 4.280 4.280 4.327 -0.047 RESID 525 (S): CA 56.945 56.945 56.719 0.226 RESID 525 (S): CB 65.588 65.588 64.794 0.794 RESID 525 (S): H 8.981 8.981 9.010 -0.029 RESID 526 (F): N 118.805 118.805 118.997 -0.192 RESID 526 (F): HA 4.909 4.909 5.343 -0.434 RESID 526 (F): CA 58.345 58.345 57.958 0.387 RESID 526 (F): CB 39.681 39.681 40.870 -1.189 RESID 526 (F): H 7.861 7.861 8.335 -0.474 RESID 527 (S): N 111.583 111.583 114.851 -3.268 RESID 527 (S): HA 4.308 4.308 4.743 -0.435 RESID 527 (S): CA 56.622 56.622 56.376 0.246 RESID 527 (S): CB 64.804 64.804 64.484 0.320 RESID 527 (S): H 8.308 8.308 8.663 -0.355 RESID 528 (K): N 125.762 125.762 122.082 3.680 RESID 528 (K): HA 3.935 3.935 4.386 -0.451 RESID 528 (K): CA 56.234 56.234 56.744 -0.510 RESID 528 (K): CB 32.598 32.598 32.373 0.225 RESID 528 (K): H 7.676 7.676 8.566 -0.890 RESID 529 (S): N 115.630 115.630 116.349 -0.719 RESID 529 (S): HA 4.356 4.356 4.517 -0.161 RESID 529 (S): CA 58.359 58.359 59.131 -0.772 RESID 529 (S): CB 64.509 64.509 64.037 0.472 RESID 529 (S): H 8.056 8.056 7.697 0.359 RESID 530 (T): N 113.182 113.182 110.023 3.159 RESID 530 (T): HA 4.338 4.338 4.761 -0.423 RESID 530 (T): CA 60.579 60.579 60.488 0.091 RESID 530 (T): CB 70.753 70.753 71.400 -0.647 RESID 530 (T): H 7.895 7.895 8.062 -0.167 N HA C CA CB H RESID 333 (S): 2.293 0.206 ----- -2.830 0.767 -0.531 RESID 334 (A): 4.677 -0.195 ----- -0.060 -0.515 0.488 RESID 335 (G): 2.162 ----- ----- 0.119 ----- 0.238 RESID 336 (G): -2.242 ----- ----- 0.227 ----- -0.434 RESID 337 (N): -0.496 0.007 ----- 0.499 -2.531 -0.451 RESID 338 (T): -1.541 -0.160 ----- -0.691 0.674 -0.419 RESID 339 (V): 7.849 ----- ----- ----- -3.131 1.141 RESID 340 (L): 3.856 0.115 ----- -1.679 -1.011 0.350 RESID 341 (L): -5.125 0.213 ----- 0.407 -1.544 0.232 RESID 342 (V): 10.217 0.167 ----- -0.233 -1.727 0.750 RESID 343 (S): 1.849 0.575 ----- 1.689 1.278 0.596 RESID 344 (N): -2.322 -0.045 ----- 0.835 1.311 -0.712 RESID 345 (L): -4.477 -0.158 ----- -0.830 -0.234 0.530 RESID 346 (N): -1.000 -0.300 ----- -0.685 -0.521 -0.036 RESID 347 (E): 9.523 -0.076 ----- 1.227 0.909 0.471 RESID 348 (E): -0.189 -0.312 ----- 0.786 -0.553 -0.855 RESID 349 (M): -1.853 -0.221 ----- -1.622 -0.525 -1.167 RESID 350 (V): -6.467 -0.175 ----- 1.165 2.119 0.022 RESID 351 (T): -5.002 0.381 ----- -5.024 ----- -0.843 RESID 352 (P): ----- -0.444 ----- 4.648 ----- ----- RESID 353 (Q): -3.781 -0.204 ----- -0.242 0.056 -0.629 RESID 354 (S): 0.241 0.054 ----- -0.885 0.224 -0.259 RESID 355 (L): -0.418 -0.031 ----- -0.470 0.512 -0.356 RESID 356 (F): -0.901 -0.687 ----- 1.027 -0.679 0.667 RESID 357 (T): -1.032 -0.389 ----- 1.612 0.026 -0.232 RESID 358 (L): -5.312 -0.018 ----- 0.049 1.462 -0.147 RESID 359 (F): -0.094 -0.517 ----- 1.308 -0.945 0.387 RESID 360 (G): 0.581 ----- ----- -0.021 ----- -0.350 RESID 361 (V): -2.595 -0.846 ----- 0.963 -0.262 -0.631 RESID 362 (Y): -6.496 -0.196 ----- -0.717 2.390 -0.976 RESID 363 (G): -0.614 ----- ----- -0.360 ----- 0.122 RESID 364 (D): -3.129 0.776 ----- -2.978 ----- 0.046 RESID 366 (Q): -1.574 -0.194 ----- -1.429 -1.351 0.615 RESID 367 (R): -2.519 0.796 ----- 0.177 0.749 -0.649 RESID 368 (V): 1.615 0.132 ----- 0.200 0.847 0.079 RESID 369 (K): 4.507 0.068 ----- -0.881 ----- 0.221 RESID 370 (I): 7.040 -0.277 ----- 2.579 -4.341 0.038 RESID 371 (L): 2.998 -0.888 ----- 1.364 ----- -0.621 RESID 376 (D): -12.911 -0.349 ----- -2.765 0.456 -0.739 RESID 377 (S): -3.276 0.706 ----- 0.238 1.207 -0.356 RESID 378 (A): -0.986 0.413 ----- -1.307 2.230 0.397 RESID 379 (L): -1.548 0.217 ----- -2.064 -2.480 0.375 RESID 380 (I): -3.691 -0.023 ----- 0.245 -1.473 -0.125 RESID 381 (Q): 5.754 0.151 ----- -0.353 -0.556 0.020 RESID 382 (M): 4.679 0.459 ----- -1.102 -4.463 0.318 RESID 383 (A): -2.863 -0.334 ----- 3.063 0.853 -1.259 RESID 384 (D): -10.021 0.176 ----- -1.929 3.251 -0.818 RESID 385 (G): 0.835 ----- ----- 0.270 ----- 0.110 RESID 386 (N): 7.230 -0.313 ----- 2.612 -1.649 0.300 RESID 387 (Q): 2.215 -0.667 ----- 1.766 ----- 0.289 RESID 388 (S): -6.272 -0.329 ----- 0.215 -1.401 -1.064 RESID 389 (Q): -0.365 -0.471 ----- 0.839 0.783 -1.423 RESID 390 (L): -2.830 -0.375 ----- 0.629 1.853 -0.110 RESID 391 (A): -3.456 -0.609 ----- -0.105 0.262 -0.212 RESID 392 (M): -4.080 -0.479 ----- 0.577 0.398 -0.137 RESID 393 (N): -1.442 -0.286 ----- -0.314 -0.577 -0.090 RESID 394 (H): -3.743 0.088 ----- -1.472 0.852 -0.710 RESID 395 (L): -4.234 0.000 ----- -0.015 0.530 -0.286 RESID 396 (N): -4.373 -0.536 ----- 1.776 0.586 -0.710 RESID 397 (G): 8.178 ----- ----- 0.612 ----- 1.190 RESID 398 (Q): -2.005 0.017 ----- -1.195 -2.383 -0.703 RESID 399 (K): -0.864 0.592 ----- -1.785 2.664 0.446 RESID 400 (M): 7.449 -0.136 ----- -1.839 2.403 0.409 RESID 401 (Y): 12.645 -0.261 ----- -0.662 -4.136 2.234 RESID 402 (G): -3.857 ----- ----- 0.710 ----- 0.858 RESID 403 (K): 2.195 -0.066 ----- -0.965 0.517 -0.064 RESID 404 (I): -1.655 0.034 ----- -0.277 -0.357 -0.541 RESID 405 (I): 5.216 ----- ----- ----- 2.942 1.251 RESID 406 (R): -2.210 0.565 ----- -2.759 0.416 0.269 RESID 407 (V): -0.225 0.044 ----- 0.015 -1.852 0.636 RESID 408 (T): 5.149 0.013 ----- -0.374 0.114 0.062 RESID 409 (L): -0.896 0.069 ----- 0.567 0.530 -0.253 RESID 410 (S): 0.044 0.026 ----- -1.584 0.711 0.075 RESID 414 (T): -4.904 -0.074 ----- -2.168 1.455 -0.726 RESID 415 (V): 1.488 -0.187 ----- -1.014 -0.694 0.150 RESID 416 (Q): 7.979 -0.228 ----- -0.048 0.573 0.124 RESID 417 (L): 3.526 0.293 ----- -3.026 1.310 0.107 RESID 418 (P): ----- -0.007 ----- -0.858 -0.406 ----- RESID 419 (R): 0.303 -0.196 ----- 1.037 -0.170 0.418 RESID 420 (E): 1.059 -0.096 ----- -0.879 -0.008 -0.309 RESID 421 (G): 4.722 ----- ----- 0.718 ----- 0.318 RESID 422 (L): -0.894 -0.780 ----- 0.956 0.338 -0.228 RESID 423 (D): 0.682 0.222 ----- -1.752 0.635 -0.268 RESID 424 (D): 6.236 0.105 ----- -0.822 0.416 -0.187 RESID 425 (Q): 0.453 -0.454 ----- -0.343 -4.316 0.176 RESID 426 (G): -1.609 ----- ----- -0.201 ----- -0.186 RESID 427 (L): -1.357 -0.142 ----- -0.329 2.019 -0.338 RESID 428 (T): 4.312 0.711 ----- -0.047 -1.528 0.622 RESID 429 (K): 1.272 -0.056 ----- -1.192 3.044 0.089 RESID 430 (D): -1.650 0.145 ----- 0.742 3.350 -0.379 RESID 431 (F): 3.973 0.292 ----- 1.386 4.039 0.783 RESID 432 (G): -0.699 ----- ----- 0.866 ----- 0.282 RESID 433 (N): -0.378 0.097 ----- -0.415 -0.405 0.990 RESID 434 (S): -0.374 -0.225 ----- -2.492 1.290 -1.034 RESID 435 (P): ----- 0.125 ----- -0.770 ----- ----- RESID 436 (L): 6.272 -0.900 ----- 0.763 -0.733 0.578 RESID 437 (H): 0.960 -0.704 ----- 0.202 -2.442 -0.717 RESID 438 (R): 3.471 ----- ----- ----- ----- 0.654 RESID 439 (F): -2.508 -0.200 ----- 0.499 -1.877 1.694 RESID 443 (G): -1.584 ----- ----- -0.495 ----- 0.512 RESID 449 (N): 1.768 ----- ----- ----- ----- -0.919 RESID 450 (I): 8.868 -0.438 ----- 0.706 -3.510 0.419 RESID 451 (F): 6.375 ----- ----- ----- -1.379 -0.187 RESID 453 (P): ----- -0.682 ----- 0.791 ----- ----- RESID 454 (S): -0.538 -0.115 ----- -1.887 0.149 -1.156 RESID 455 (A): -3.640 -0.421 ----- -0.007 -1.537 -0.374 RESID 456 (T): -2.323 -0.617 ----- 1.574 -2.731 0.425 RESID 457 (L): 1.353 -0.144 ----- -1.780 1.378 0.004 RESID 458 (H): -3.866 0.034 ----- -1.822 0.879 -0.139 RESID 459 (L): 9.716 0.469 ----- -0.628 -1.390 0.519 RESID 460 (S): -3.313 0.638 ----- 0.108 2.272 0.342 RESID 461 (N): -5.688 -0.209 ----- -0.375 -0.999 -0.060 RESID 462 (I): -4.259 -0.118 ----- 0.835 -1.520 -0.222 RESID 464 (P): ----- -0.205 ----- -0.338 0.037 ----- RESID 465 (S): -4.701 -0.384 ----- 0.414 -1.236 -0.977 RESID 466 (V): 1.350 -0.110 ----- 1.470 -0.925 -0.005 RESID 467 (A): -0.220 0.146 ----- -1.112 0.506 0.971 RESID 468 (E): 2.472 -0.782 ----- 0.483 -1.012 0.263 RESID 469 (E): -0.664 -0.489 ----- 1.862 0.011 0.566 RESID 470 (D): -1.160 -0.504 ----- 1.833 -2.944 -0.954 RESID 471 (L): -3.709 0.074 ----- -0.108 ----- -1.496 RESID 472 (R): -0.233 -0.824 ----- 1.800 1.104 0.225 RESID 473 (T): -1.386 -0.288 ----- 1.432 0.407 0.241 RESID 474 (L): -0.510 -0.196 ----- 0.001 1.189 -0.299 RESID 475 (F): -3.865 -0.668 ----- 2.767 0.013 -0.668 RESID 476 (A): 5.649 0.815 ----- 1.456 -0.326 1.099 RESID 477 (N): 2.368 -0.230 ----- 1.090 -1.816 0.302 RESID 478 (T): -4.092 0.024 ----- -1.196 1.451 -0.143 RESID 479 (G): -0.832 ----- ----- 0.025 ----- 0.136 RESID 480 (G): -3.002 ----- ----- -0.777 ----- -0.883 RESID 481 (T): 2.593 -0.482 ----- -0.522 1.677 0.930 RESID 482 (V): 2.745 -0.182 ----- 0.130 -2.564 0.875 RESID 483 (K): 7.906 0.271 ----- -1.118 3.317 1.118 RESID 484 (A): -4.129 0.285 ----- -0.814 2.513 0.120 RESID 485 (F): -3.892 -0.755 ----- 1.595 1.532 0.052 RESID 486 (K): -0.677 -0.246 ----- 0.967 0.913 -0.633 RESID 487 (F): 4.689 -0.546 ----- 4.512 -0.247 1.078 RESID 492 (K): -3.279 ----- ----- ----- 1.104 -0.586 RESID 493 (M): -1.946 0.539 ----- -0.798 -4.541 0.341 RESID 494 (A): -0.237 ----- ----- ----- 2.098 0.316 RESID 495 (L): 2.491 -0.956 ----- 1.487 -0.105 -0.176 RESID 496 (L): 0.614 -0.384 ----- -0.825 -0.410 -0.616 RESID 497 (Q): 6.645 0.060 ----- -0.377 0.851 0.294 RESID 498 (M): 0.726 1.039 ----- -1.333 -3.055 0.239 RESID 499 (A): -6.036 -0.372 ----- 1.651 0.274 -0.452 RESID 500 (T): -8.988 0.235 ----- -2.261 ----- -0.218 RESID 501 (V): -2.992 -0.531 ----- 0.682 -0.586 0.059 RESID 502 (E): -0.735 -0.278 ----- 1.558 0.256 0.532 RESID 503 (E): -0.660 -0.305 ----- 0.135 -0.727 -0.858 RESID 504 (A): 0.285 0.015 ----- 0.318 1.023 -0.410 RESID 505 (I): -2.170 -0.410 ----- 1.469 0.542 0.003 RESID 506 (Q): -3.435 -0.485 ----- 0.001 0.000 -0.926 RESID 507 (A): -5.662 -0.239 ----- -0.096 -0.073 -0.210 RESID 508 (L): 1.376 -0.558 ----- 2.957 1.432 -0.119 RESID 509 (I): -4.459 -0.314 ----- 0.230 0.412 -0.323 RESID 510 (D): -3.123 -0.010 ----- 0.563 0.201 0.029 RESID 511 (L): -1.388 -0.039 ----- 0.019 0.541 0.438 RESID 512 (H): -0.082 0.532 ----- 0.667 0.972 0.483 RESID 513 (N): 9.590 -0.518 ----- 2.491 -0.058 0.491 RESID 514 (Y): 0.875 -0.927 ----- 4.080 1.888 0.121 RESID 515 (N): 2.282 -0.768 ----- -0.217 -3.507 -0.903 RESID 516 (L): 7.810 0.108 ----- -0.769 3.597 -0.290 RESID 517 (G): 1.067 ----- ----- -0.535 ----- 0.157 RESID 518 (E): -3.270 -0.307 ----- -1.563 -1.787 0.050 RESID 519 (N): -2.249 -0.622 ----- 1.223 -0.529 0.645 RESID 520 (H): -1.692 0.302 ----- -1.087 0.585 0.111 RESID 521 (H): 6.360 0.802 ----- -1.991 0.590 0.370 RESID 522 (L): ----- 0.211 ----- -2.189 0.706 ----- RESID 523 (R): 14.019 1.047 ----- 0.068 -0.634 0.572 RESID 524 (V): 7.010 -0.090 ----- 1.368 -0.714 2.647 RESID 525 (S): 3.937 -0.047 ----- 0.226 0.794 -0.029 RESID 526 (F): -0.192 -0.434 ----- 0.387 -1.189 -0.474 RESID 527 (S): -3.268 -0.435 ----- 0.246 0.320 -0.355 RESID 528 (K): 3.680 -0.451 ----- -0.510 0.225 -0.890 RESID 529 (S): -0.719 -0.161 ----- -0.772 0.472 0.359 RESID 530 (T): 3.159 -0.423 ----- 0.091 -0.647 -0.167 DATA CS_STAT_INFO N RMS: 4.320 ppm Count: 171 Average Difference: -0.203 +/- 4.328 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 184 Average Difference: 0.110 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.422 ppm Count: 170 Average Difference: -0.019 +/- 1.426 ppm DATA CS_STAT_INFO CB RMS: 1.672 ppm Count: 151 Average Difference: 0.033 +/- 1.677 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 171 Average Difference: -0.003 +/- 0.636 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 332 (V): N 118.436 118.436 116.193 2.243 RESID 332 (V): HA 4.090 4.090 4.384 -0.294 RESID 332 (V): CA 62.221 62.221 58.870 3.351 RESID 332 (V): CB 32.555 32.555 33.592 -1.037 RESID 332 (V): H 8.152 8.152 7.289 0.863 RESID 333 (S): N 118.633 118.633 116.496 2.137 RESID 333 (S): HA 4.393 4.393 4.189 0.204 RESID 333 (S): CA 57.748 57.748 60.654 -2.906 RESID 333 (S): CB 63.948 63.948 63.269 0.679 RESID 333 (S): H 8.330 8.330 8.858 -0.528 RESID 334 (A): N 125.671 125.671 121.603 4.068 RESID 334 (A): HA 4.280 4.280 4.489 -0.209 RESID 334 (A): CA 52.671 52.671 52.384 0.287 RESID 334 (A): CB 19.334 19.334 20.200 -0.866 RESID 334 (A): H 8.302 8.302 7.534 0.768 RESID 335 (G): N 106.835 106.835 105.505 1.330 RESID 335 (G): CA 45.204 45.204 44.773 0.431 RESID 335 (G): H 8.216 8.216 7.814 0.402 RESID 336 (G): N 107.412 107.412 108.755 -1.343 RESID 336 (G): CA 45.221 45.221 45.113 0.108 RESID 336 (G): H 8.117 8.117 8.333 -0.216 RESID 337 (N): N 116.088 116.088 117.613 -1.525 RESID 337 (N): HA 4.771 4.771 4.797 -0.026 RESID 337 (N): CA 53.610 53.610 52.999 0.611 RESID 337 (N): CB 37.748 37.748 39.658 -1.910 RESID 337 (N): H 8.468 8.468 8.958 -0.490 RESID 338 (T): N 107.842 107.842 106.716 1.126 RESID 338 (T): HA 3.999 3.999 4.190 -0.191 RESID 338 (T): CA 62.393 62.393 63.417 -1.024 RESID 338 (T): CB 69.303 69.303 67.868 1.435 RESID 338 (T): H 8.064 8.064 8.552 -0.488 RESID 339 (V): N 121.584 121.584 112.899 8.685 RESID 339 (V): CB 32.196 32.196 36.020 -3.824 RESID 339 (V): H 8.432 8.432 7.261 1.171 RESID 340 (L): N 127.153 127.153 122.551 4.602 RESID 340 (L): HA 4.776 4.776 4.773 0.003 RESID 340 (L): CA 52.754 52.754 53.974 -1.220 RESID 340 (L): CB 44.527 44.527 46.082 -1.555 RESID 340 (L): H 9.169 9.169 8.569 0.600 RESID 341 (L): N 122.293 122.293 125.136 -2.843 RESID 341 (L): HA 5.043 5.043 5.110 -0.067 RESID 341 (L): CA 53.937 53.937 52.993 0.944 RESID 341 (L): CB 43.440 43.440 46.294 -2.854 RESID 341 (L): H 9.002 9.002 9.046 -0.044 RESID 342 (V): N 128.575 128.575 119.342 9.233 RESID 342 (V): HA 5.284 5.284 5.206 0.078 RESID 342 (V): CA 59.533 59.533 59.708 -0.175 RESID 342 (V): CB 33.631 33.631 35.163 -1.532 RESID 342 (V): H 9.443 9.443 8.981 0.462 RESID 343 (S): N 119.193 119.193 117.154 2.039 RESID 343 (S): HA 5.434 5.434 4.944 0.490 RESID 343 (S): CA 57.054 57.054 55.974 1.080 RESID 343 (S): CB 66.320 66.320 66.015 0.305 RESID 343 (S): H 9.365 9.365 8.853 0.512 RESID 344 (N): N 116.394 116.394 118.308 -1.914 RESID 344 (N): HA 4.331 4.331 4.341 -0.010 RESID 344 (N): CA 54.458 54.458 53.921 0.537 RESID 344 (N): CB 39.089 39.089 37.887 1.202 RESID 344 (N): H 8.072 8.072 8.887 -0.815 RESID 345 (L): N 111.879 111.879 116.363 -4.484 RESID 345 (L): HA 4.143 4.143 4.314 -0.171 RESID 345 (L): CA 53.770 53.770 54.510 -0.740 RESID 345 (L): CB 42.368 42.368 42.615 -0.247 RESID 345 (L): H 8.658 8.658 8.154 0.504 RESID 346 (N): N 115.665 115.665 116.209 -0.544 RESID 346 (N): HA 4.413 4.413 4.757 -0.344 RESID 346 (N): CA 52.409 52.409 52.966 -0.557 RESID 346 (N): CB 38.190 38.190 38.907 -0.717 RESID 346 (N): H 8.315 8.315 8.345 -0.030 RESID 347 (E): N 126.441 126.441 117.302 9.139 RESID 347 (E): HA 3.837 3.837 3.933 -0.096 RESID 347 (E): CA 58.990 58.990 57.843 1.147 RESID 347 (E): CB 29.510 29.510 28.429 1.081 RESID 347 (E): H 9.104 9.104 8.826 0.278 RESID 348 (E): N 114.766 114.766 115.047 -0.281 RESID 348 (E): HA 4.130 4.130 4.395 -0.265 RESID 348 (E): CA 57.573 57.573 56.614 0.959 RESID 348 (E): CB 30.426 30.426 31.274 -0.848 RESID 348 (E): H 7.785 7.785 8.790 -1.005 RESID 349 (M): N 112.793 112.793 114.474 -1.681 RESID 349 (M): HA 4.384 4.384 4.599 -0.215 RESID 349 (M): CA 54.717 54.717 56.278 -1.561 RESID 349 (M): CB 34.761 34.761 35.047 -0.286 RESID 349 (M): H 6.924 6.924 8.182 -1.258 RESID 350 (V): N 116.816 116.816 123.338 -6.522 RESID 350 (V): HA 3.835 3.835 4.080 -0.245 RESID 350 (V): CA 64.331 64.331 63.667 0.664 RESID 350 (V): CB 31.894 31.894 29.203 2.691 RESID 350 (V): H 7.763 7.763 7.796 -0.033 RESID 351 (T): N 112.273 112.273 117.284 -5.011 RESID 351 (T): HA 4.876 4.876 4.439 0.437 RESID 351 (T): CA 58.264 58.264 63.648 -5.384 RESID 351 (T): H 7.292 7.292 8.101 -0.809 RESID 352 (P): HA 4.189 4.189 4.625 -0.436 RESID 352 (P): CA 66.940 66.940 62.775 4.165 RESID 353 (Q): N 114.210 114.210 117.925 -3.715 RESID 353 (Q): HA 4.033 4.033 4.247 -0.214 RESID 353 (Q): CA 59.273 59.273 59.552 -0.279 RESID 353 (Q): CB 27.519 27.519 27.401 0.118 RESID 353 (Q): H 8.345 8.345 8.949 -0.604 RESID 354 (S): N 115.284 115.284 114.921 0.363 RESID 354 (S): HA 4.414 4.414 4.263 0.151 RESID 354 (S): CA 60.544 60.544 61.999 -1.455 RESID 354 (S): CB 63.176 63.176 62.719 0.457 RESID 354 (S): H 8.188 8.188 8.499 -0.311 RESID 355 (L): N 120.373 120.373 120.795 -0.422 RESID 355 (L): HA 4.199 4.199 4.253 -0.054 RESID 355 (L): CA 57.690 57.690 58.095 -0.405 RESID 355 (L): CB 41.912 41.912 41.278 0.634 RESID 355 (L): H 7.207 7.207 7.553 -0.346 RESID 356 (F): N 119.330 119.330 119.941 -0.611 RESID 356 (F): HA 3.654 3.654 4.311 -0.657 RESID 356 (F): CA 61.539 61.539 60.486 1.052 RESID 356 (F): CB 38.299 38.299 39.113 -0.814 RESID 356 (F): H 8.386 8.386 7.697 0.689 RESID 357 (T): N 114.690 114.690 115.489 -0.799 RESID 357 (T): HA 3.460 3.460 3.562 -0.102 RESID 357 (T): CA 66.041 66.041 65.482 0.559 RESID 357 (T): CB 68.582 68.582 68.449 0.133 RESID 357 (T): H 8.409 8.409 8.502 -0.093 RESID 358 (L): N 118.626 118.626 123.843 -5.217 RESID 358 (L): HA 3.920 3.920 3.931 -0.011 RESID 358 (L): CA 58.493 58.493 58.373 0.120 RESID 358 (L): CB 42.853 42.853 41.495 1.358 RESID 358 (L): H 7.857 7.857 7.948 -0.091 RESID 359 (F): N 113.525 113.525 114.909 -1.384 RESID 359 (F): HA 3.808 3.808 4.335 -0.527 RESID 359 (F): CA 61.696 61.696 60.831 0.865 RESID 359 (F): CB 37.617 37.617 38.682 -1.065 RESID 359 (F): H 8.560 8.560 8.241 0.319 RESID 360 (G): N 107.015 107.015 105.436 1.579 RESID 360 (G): CA 45.118 45.118 45.931 -0.813 RESID 360 (G): H 7.369 7.369 7.736 -0.367 RESID 361 (V): N 117.398 117.398 120.948 -3.550 RESID 361 (V): HA 3.130 3.130 4.046 -0.916 RESID 361 (V): CA 65.171 65.171 63.966 1.205 RESID 361 (V): CB 32.535 32.535 32.317 0.218 RESID 361 (V): H 6.841 6.841 7.791 -0.950 RESID 362 (Y): N 111.888 111.888 118.807 -6.919 RESID 362 (Y): HA 4.292 4.292 4.436 -0.144 RESID 362 (Y): CA 59.403 59.403 60.244 -0.841 RESID 362 (Y): CB 40.764 40.764 37.711 3.053 RESID 362 (Y): H 7.156 7.156 8.371 -1.215 RESID 363 (G): N 103.160 103.160 105.179 -2.019 RESID 363 (G): CA 43.894 43.894 44.679 -0.785 RESID 363 (G): H 7.473 7.473 7.372 0.101 RESID 364 (D): N 116.898 116.898 119.277 -2.379 RESID 364 (D): HA 4.384 4.384 5.048 -0.664 RESID 364 (D): CA 52.647 52.647 52.711 -0.064 RESID 364 (D): H 8.083 8.083 8.319 -0.236 RESID 366 (Q): N 125.155 125.155 126.120 -0.965 RESID 366 (Q): HA 4.317 4.317 4.465 -0.148 RESID 366 (Q): CA 56.211 56.211 58.262 -2.051 RESID 366 (Q): CB 29.211 29.211 30.197 -0.986 RESID 366 (Q): H 9.638 9.638 9.036 0.602 RESID 367 (R): N 112.164 112.164 114.687 -2.523 RESID 367 (R): HA 5.321 5.321 4.567 0.754 RESID 367 (R): CA 55.519 55.519 55.289 0.230 RESID 367 (R): CB 35.695 35.695 35.044 0.651 RESID 367 (R): H 7.426 7.426 8.078 -0.652 RESID 368 (V): N 119.377 119.377 118.019 1.358 RESID 368 (V): HA 4.888 4.888 4.680 0.208 RESID 368 (V): CA 60.991 60.991 60.833 0.158 RESID 368 (V): CB 37.192 37.192 36.383 0.809 RESID 368 (V): H 8.564 8.564 8.456 0.108 RESID 369 (K): N 126.587 126.587 121.985 4.602 RESID 369 (K): HA 5.035 5.035 4.964 0.071 RESID 369 (K): CA 54.619 54.619 55.456 -0.837 RESID 369 (K): H 9.065 9.065 8.779 0.286 RESID 370 (I): N 128.806 128.806 122.889 5.917 RESID 370 (I): HA 4.065 4.065 4.348 -0.283 RESID 370 (I): CA 62.798 62.798 60.243 2.555 RESID 370 (I): CB 37.505 37.505 41.748 -4.243 RESID 370 (I): H 8.832 8.832 8.722 0.110 RESID 371 (L): N 127.476 127.476 123.506 3.970 RESID 371 (L): HA 3.937 3.937 4.801 -0.864 RESID 371 (L): CA 55.179 55.179 53.967 1.212 RESID 371 (L): H 8.020 8.020 8.697 -0.677 RESID 376 (D): N 113.413 113.413 124.699 -11.286 RESID 376 (D): HA 4.406 4.406 4.675 -0.269 RESID 376 (D): CA 52.543 52.543 55.739 -3.196 RESID 376 (D): CB 41.506 41.506 40.956 0.550 RESID 376 (D): H 7.764 7.764 8.523 -0.759 RESID 377 (S): N 114.345 114.345 117.185 -2.840 RESID 377 (S): HA 5.792 5.792 5.185 0.607 RESID 377 (S): CA 57.539 57.539 57.204 0.335 RESID 377 (S): CB 68.010 68.010 66.964 1.046 RESID 377 (S): H 8.378 8.378 8.683 -0.305 RESID 378 (A): N 120.230 120.230 121.446 -1.216 RESID 378 (A): HA 5.170 5.170 4.732 0.438 RESID 378 (A): CA 50.108 50.108 51.638 -1.530 RESID 378 (A): CB 24.307 24.307 21.674 2.633 RESID 378 (A): H 9.189 9.189 8.825 0.364 RESID 379 (L): N 118.025 118.025 118.127 -0.102 RESID 379 (L): HA 5.450 5.450 5.013 0.437 RESID 379 (L): CA 52.336 52.336 54.691 -2.355 RESID 379 (L): CB 44.445 44.445 47.250 -2.805 RESID 379 (L): H 8.859 8.859 8.545 0.314 RESID 380 (I): N 119.985 119.985 119.964 0.021 RESID 380 (I): HA 4.520 4.520 4.475 0.045 RESID 380 (I): CA 59.377 59.377 59.594 -0.217 RESID 380 (I): CB 40.730 40.730 41.709 -0.979 RESID 380 (I): H 8.842 8.842 8.473 0.369 RESID 381 (Q): N 126.746 126.746 124.411 2.335 RESID 381 (Q): HA 4.956 4.956 4.724 0.232 RESID 381 (Q): CA 54.377 54.377 55.130 -0.753 RESID 381 (Q): CB 31.211 31.211 30.671 0.540 RESID 381 (Q): H 8.647 8.647 8.581 0.066 RESID 382 (M): N 124.864 124.864 120.685 4.179 RESID 382 (M): HA 5.228 5.228 4.809 0.419 RESID 382 (M): CA 53.089 53.089 54.185 -1.096 RESID 382 (M): CB 32.829 32.829 37.496 -4.667 RESID 382 (M): H 8.870 8.870 8.636 0.234 RESID 383 (A): N 118.520 118.520 122.067 -3.547 RESID 383 (A): HA 4.004 4.004 4.234 -0.230 RESID 383 (A): CA 55.041 55.041 52.452 2.589 RESID 383 (A): CB 19.855 19.855 18.903 0.952 RESID 383 (A): H 7.535 7.535 8.671 -1.136 RESID 384 (D): N 107.044 107.044 115.950 -8.906 RESID 384 (D): HA 4.441 4.441 4.285 0.156 RESID 384 (D): CA 52.858 52.858 54.820 -1.962 RESID 384 (D): CB 42.160 42.160 39.025 3.135 RESID 384 (D): H 7.049 7.049 8.247 -1.198 RESID 385 (G): N 104.559 104.559 104.169 0.390 RESID 385 (G): CA 45.869 45.869 45.347 0.522 RESID 385 (G): H 8.707 8.707 8.541 0.166 RESID 386 (N): N 121.978 121.978 113.666 8.312 RESID 386 (N): HA 4.459 4.459 4.866 -0.407 RESID 386 (N): CA 55.920 55.920 53.352 2.568 RESID 386 (N): CB 38.034 38.034 39.936 -1.902 RESID 386 (N): H 8.443 8.443 8.077 0.366 RESID 387 (Q): N 119.918 119.918 117.640 2.278 RESID 387 (Q): HA 3.860 3.860 4.476 -0.616 RESID 387 (Q): CA 59.168 59.168 57.448 1.720 RESID 387 (Q): H 8.608 8.608 8.293 0.315 RESID 388 (S): N 111.772 111.772 117.496 -5.724 RESID 388 (S): HA 4.063 4.063 4.262 -0.199 RESID 388 (S): CA 61.598 61.598 60.973 0.625 RESID 388 (S): CB 61.327 61.327 62.931 -1.605 RESID 388 (S): H 7.687 7.687 8.614 -0.927 RESID 389 (Q): N 119.765 119.765 121.253 -1.488 RESID 389 (Q): HA 3.757 3.757 4.258 -0.501 RESID 389 (Q): CA 59.390 59.390 58.450 0.940 RESID 389 (Q): CB 28.239 28.239 27.622 0.617 RESID 389 (Q): H 7.313 7.313 8.926 -1.613 RESID 390 (L): N 119.151 119.151 121.789 -2.638 RESID 390 (L): HA 3.809 3.809 4.143 -0.334 RESID 390 (L): CA 58.206 58.206 57.641 0.565 RESID 390 (L): CB 42.739 42.739 41.029 1.710 RESID 390 (L): H 7.873 7.873 8.080 -0.207 RESID 391 (A): N 117.955 117.955 121.814 -3.859 RESID 391 (A): HA 3.488 3.488 4.088 -0.600 RESID 391 (A): CA 55.101 55.101 55.243 -0.142 RESID 391 (A): CB 18.596 18.596 18.522 0.074 RESID 391 (A): H 8.126 8.126 8.403 -0.277 RESID 392 (M): N 115.175 115.175 119.314 -4.139 RESID 392 (M): HA 3.607 3.607 4.197 -0.590 RESID 392 (M): CA 60.013 60.013 58.242 1.771 RESID 392 (M): CB 33.087 33.087 31.977 1.110 RESID 392 (M): H 8.004 8.004 8.313 -0.309 RESID 393 (N): N 114.643 114.643 117.368 -2.725 RESID 393 (N): HA 4.147 4.147 4.473 -0.326 RESID 393 (N): CA 55.844 55.844 56.136 -0.292 RESID 393 (N): CB 38.108 38.108 38.660 -0.552 RESID 393 (N): H 8.059 8.059 8.202 -0.143 RESID 394 (H): N 113.378 113.378 117.035 -3.657 RESID 394 (H): HA 4.569 4.569 4.524 0.045 RESID 394 (H): CA 57.436 57.436 59.056 -1.619 RESID 394 (H): CB 31.380 31.380 31.000 0.380 RESID 394 (H): H 7.410 7.410 8.196 -0.786 RESID 395 (L): N 113.636 113.636 118.479 -4.843 RESID 395 (L): HA 4.311 4.311 4.268 0.043 RESID 395 (L): CA 54.959 54.959 54.647 0.312 RESID 395 (L): CB 42.445 42.445 41.450 0.995 RESID 395 (L): H 7.928 7.928 8.199 -0.271 RESID 396 (N): N 114.468 114.468 118.639 -4.171 RESID 396 (N): HA 4.192 4.192 4.715 -0.523 RESID 396 (N): CA 56.494 56.494 54.599 1.895 RESID 396 (N): CB 39.606 39.606 39.048 0.558 RESID 396 (N): H 7.337 7.337 7.989 -0.652 RESID 397 (G): N 113.631 113.631 106.043 7.588 RESID 397 (G): CA 45.912 45.912 45.288 0.624 RESID 397 (G): H 8.691 8.691 7.330 1.361 RESID 398 (Q): N 116.743 116.743 119.797 -3.054 RESID 398 (Q): HA 4.304 4.304 4.298 0.006 RESID 398 (Q): CA 53.727 53.727 54.296 -0.569 RESID 398 (Q): CB 27.520 27.520 29.473 -1.953 RESID 398 (Q): H 7.289 7.289 8.086 -0.797 RESID 399 (K): N 118.871 118.871 118.982 -0.111 RESID 399 (K): HA 4.893 4.893 4.251 0.642 RESID 399 (K): CA 55.338 55.338 57.196 -1.858 RESID 399 (K): CB 34.045 34.045 31.155 2.890 RESID 399 (K): H 8.548 8.548 8.317 0.231 RESID 400 (M): N 121.680 121.680 113.048 8.632 RESID 400 (M): HA 4.283 4.283 4.661 -0.378 RESID 400 (M): CA 54.234 54.234 54.767 -0.533 RESID 400 (M): CB 34.079 34.079 31.844 2.235 RESID 400 (M): H 8.832 8.832 7.957 0.875 RESID 401 (Y): N 129.838 129.838 118.529 11.309 RESID 401 (Y): HA 4.367 4.367 4.680 -0.313 RESID 401 (Y): CA 58.517 58.517 59.105 -0.588 RESID 401 (Y): CB 36.199 36.199 40.845 -4.646 RESID 401 (Y): H 10.355 10.355 7.931 2.424 RESID 402 (G): N 102.206 102.206 106.760 -4.554 RESID 402 (G): CA 45.793 45.793 45.324 0.469 RESID 402 (G): H 9.111 9.111 8.450 0.661 RESID 403 (K): N 119.554 119.554 117.466 2.088 RESID 403 (K): HA 4.534 4.534 4.590 -0.056 RESID 403 (K): CA 53.944 53.944 55.062 -1.118 RESID 403 (K): CB 35.262 35.262 34.755 0.507 RESID 403 (K): H 7.511 7.511 7.496 0.015 RESID 404 (I): N 120.369 120.369 121.785 -1.416 RESID 404 (I): HA 4.028 4.028 4.057 -0.029 RESID 404 (I): CA 60.763 60.763 60.898 -0.135 RESID 404 (I): CB 36.887 36.887 37.280 -0.393 RESID 404 (I): H 8.337 8.337 8.998 -0.661 RESID 405 (I): N 125.586 125.586 120.656 4.930 RESID 405 (I): CB 39.713 39.713 36.812 2.901 RESID 405 (I): H 8.724 8.724 7.469 1.255 RESID 406 (R): N 121.668 121.668 124.383 -2.715 RESID 406 (R): HA 5.055 5.055 4.460 0.595 RESID 406 (R): CA 53.736 53.736 56.511 -2.775 RESID 406 (R): CB 31.596 31.596 31.158 0.438 RESID 406 (R): H 8.154 8.154 7.897 0.257 RESID 407 (V): N 124.189 124.189 125.341 -1.152 RESID 407 (V): HA 4.992 4.992 5.072 -0.080 RESID 407 (V): CA 61.249 61.249 61.079 0.170 RESID 407 (V): CB 34.454 34.454 36.470 -2.016 RESID 407 (V): H 8.915 8.915 8.247 0.668 RESID 408 (T): N 117.424 117.424 115.406 2.018 RESID 408 (T): HA 4.719 4.719 4.571 0.148 RESID 408 (T): CA 59.339 59.339 60.440 -1.101 RESID 408 (T): CB 71.919 71.919 71.520 0.399 RESID 408 (T): H 8.883 8.883 9.061 -0.178 RESID 409 (L): N 120.939 120.939 122.386 -1.447 RESID 409 (L): HA 4.427 4.427 4.380 0.047 RESID 409 (L): CA 55.004 55.004 54.416 0.589 RESID 409 (L): CB 42.524 42.524 42.209 0.315 RESID 409 (L): H 8.268 8.268 8.563 -0.295 RESID 410 (S): N 118.432 118.432 118.854 -0.422 RESID 410 (S): HA 4.305 4.305 4.289 0.016 RESID 410 (S): CA 57.162 57.162 59.264 -2.102 RESID 410 (S): CB 64.100 64.100 63.696 0.404 RESID 410 (S): H 8.428 8.428 8.217 0.211 RESID 414 (T): N 108.862 108.862 111.260 -2.398 RESID 414 (T): HA 4.136 4.136 4.148 -0.012 RESID 414 (T): CA 59.816 59.816 61.139 -1.323 RESID 414 (T): CB 70.800 70.800 69.324 1.476 RESID 414 (T): H 7.507 7.507 8.048 -0.541 RESID 415 (V): N 121.621 121.621 119.800 1.821 RESID 415 (V): HA 3.822 3.822 4.102 -0.280 RESID 415 (V): CA 61.506 61.506 62.336 -0.829 RESID 415 (V): CB 32.010 32.010 32.626 -0.616 RESID 415 (V): H 8.146 8.146 8.383 -0.237 RESID 416 (Q): N 125.218 125.218 117.322 7.896 RESID 416 (Q): HA 4.094 4.094 4.286 -0.192 RESID 416 (Q): CA 55.773 55.773 55.739 0.034 RESID 416 (Q): CB 29.525 29.525 29.307 0.218 RESID 416 (Q): H 8.330 8.330 8.494 -0.164 RESID 417 (L): N 123.766 123.766 119.344 4.422 RESID 417 (L): HA 4.438 4.438 4.139 0.299 RESID 417 (L): CA 52.059 52.059 54.726 -2.667 RESID 417 (L): CB 40.725 40.725 39.468 1.257 RESID 417 (L): H 8.331 8.331 8.334 -0.003 RESID 418 (P): HA 4.320 4.320 4.311 0.009 RESID 418 (P): CA 62.898 62.898 63.875 -0.977 RESID 418 (P): CB 31.775 31.775 32.139 -0.364 RESID 419 (R): N 120.079 120.079 119.513 0.566 RESID 419 (R): HA 4.143 4.143 4.373 -0.230 RESID 419 (R): CA 56.001 56.001 54.836 1.165 RESID 419 (R): CB 30.528 30.528 30.771 -0.243 RESID 419 (R): H 8.312 8.312 7.822 0.490 RESID 420 (E): N 120.304 120.304 119.402 0.902 RESID 420 (E): HA 4.044 4.044 4.144 -0.100 RESID 420 (E): CA 57.510 57.510 58.394 -0.884 RESID 420 (E): CB 29.326 29.326 29.322 0.004 RESID 420 (E): H 8.373 8.373 8.684 -0.311 RESID 421 (G): N 110.113 110.113 105.479 4.634 RESID 421 (G): CA 45.492 45.492 44.778 0.714 RESID 421 (G): H 8.435 8.435 8.076 0.359 RESID 422 (L): N 120.215 120.215 121.170 -0.955 RESID 422 (L): HA 4.328 4.328 5.104 -0.776 RESID 422 (L): CA 54.684 54.684 53.718 0.966 RESID 422 (L): CB 42.529 42.529 42.209 0.320 RESID 422 (L): H 7.790 7.790 8.016 -0.226 RESID 423 (D): N 119.671 119.671 119.183 0.488 RESID 423 (D): HA 4.522 4.522 4.305 0.217 RESID 423 (D): CA 53.814 53.814 55.523 -1.709 RESID 423 (D): CB 41.016 41.016 40.288 0.728 RESID 423 (D): H 8.245 8.245 8.524 -0.279 RESID 424 (D): N 120.793 120.793 114.655 6.138 RESID 424 (D): HA 4.445 4.445 4.336 0.109 RESID 424 (D): CA 54.392 54.392 55.233 -0.842 RESID 424 (D): CB 40.887 40.887 40.464 0.423 RESID 424 (D): H 8.216 8.216 8.406 -0.190 RESID 425 (Q): N 117.191 117.191 116.795 0.396 RESID 425 (Q): HA 4.105 4.105 4.554 -0.449 RESID 425 (Q): CA 56.115 56.115 56.452 -0.337 RESID 425 (Q): CB 27.199 27.199 31.480 -4.281 RESID 425 (Q): H 8.380 8.380 8.201 0.179 RESID 426 (G): N 106.974 106.974 108.917 -1.943 RESID 426 (G): CA 45.359 45.359 45.591 -0.232 RESID 426 (G): H 8.240 8.240 8.304 -0.064 RESID 427 (L): N 119.079 119.079 117.161 1.918 RESID 427 (L): HA 4.296 4.296 4.436 -0.140 RESID 427 (L): CA 55.145 55.145 55.219 -0.075 RESID 427 (L): CB 42.185 42.185 40.288 1.897 RESID 427 (L): H 7.842 7.842 8.150 -0.308 RESID 428 (T): N 114.326 114.326 109.846 4.480 RESID 428 (T): HA 5.180 5.180 4.549 0.631 RESID 428 (T): CA 60.733 60.733 60.698 0.035 RESID 428 (T): CB 69.920 69.920 71.658 -1.738 RESID 428 (T): H 8.031 8.031 7.406 0.625 RESID 429 (K): N 122.898 122.898 121.508 1.390 RESID 429 (K): HA 4.257 4.257 4.358 -0.101 RESID 429 (K): CA 54.434 54.434 55.781 -1.347 RESID 429 (K): CB 36.499 36.499 33.649 2.850 RESID 429 (K): H 8.787 8.787 8.805 -0.018 RESID 430 (D): N 123.273 123.273 124.866 -1.593 RESID 430 (D): HA 4.745 4.745 4.578 0.167 RESID 430 (D): CA 53.195 53.195 52.995 0.200 RESID 430 (D): CB 43.175 43.175 39.888 3.287 RESID 430 (D): H 8.327 8.327 8.625 -0.298 RESID 431 (F): N 123.916 123.916 119.106 4.810 RESID 431 (F): HA 4.518 4.518 4.184 0.334 RESID 431 (F): CA 57.200 57.200 55.998 1.202 RESID 431 (F): CB 40.944 40.944 37.126 3.818 RESID 431 (F): H 8.723 8.723 7.949 0.774 RESID 432 (G): N 108.085 108.085 107.855 0.230 RESID 432 (G): CA 47.309 47.309 46.880 0.429 RESID 432 (G): H 8.741 8.741 8.458 0.283 RESID 433 (N): N 117.492 117.492 116.137 1.355 RESID 433 (N): HA 4.772 4.772 4.886 -0.114 RESID 433 (N): CA 53.187 53.187 52.048 1.139 RESID 433 (N): CB 38.024 38.024 39.748 -1.724 RESID 433 (N): H 8.907 8.907 7.974 0.933 RESID 434 (S): N 113.570 113.570 117.842 -4.272 RESID 434 (S): HA 4.336 4.336 4.652 -0.316 RESID 434 (S): CA 56.275 56.275 56.486 -0.211 RESID 434 (S): CB 63.723 63.723 64.063 -0.340 RESID 434 (S): H 7.217 7.217 8.282 -1.065 RESID 435 (P): HA 4.505 4.505 4.495 0.010 RESID 435 (P): CA 63.360 63.360 63.782 -0.422 RESID 436 (L): N 116.190 116.190 114.120 2.070 RESID 436 (L): HA 4.223 4.223 5.048 -0.825 RESID 436 (L): CA 54.521 54.521 55.146 -0.625 RESID 436 (L): CB 41.964 41.964 42.098 -0.134 RESID 436 (L): H 8.180 8.180 7.344 0.836 RESID 437 (H): N 120.084 120.084 113.647 6.437 RESID 437 (H): HA 4.408 4.408 5.049 -0.641 RESID 437 (H): CA 56.135 56.135 55.143 0.992 RESID 437 (H): CB 31.500 31.500 32.705 -1.205 RESID 437 (H): H 7.079 7.079 7.414 -0.335 RESID 438 (R): N 123.100 123.100 118.672 4.428 RESID 438 (R): H 9.419 9.419 7.913 1.506 RESID 439 (F): N 118.182 118.182 119.400 -1.218 RESID 439 (F): HA 4.327 4.327 4.478 -0.150 RESID 439 (F): CA 58.654 58.654 59.360 -0.706 RESID 439 (F): CB 37.270 37.270 38.651 -1.381 RESID 439 (F): H 9.546 9.546 7.410 2.136 RESID 443 (G): N 108.659 108.659 109.104 -0.445 RESID 443 (G): CA 44.948 44.948 45.264 -0.316 RESID 443 (G): H 8.487 8.487 8.731 -0.244 RESID 449 (N): N 117.354 117.354 116.517 0.837 RESID 449 (N): H 7.701 7.701 8.617 -0.916 RESID 450 (I): N 119.490 119.490 110.108 9.382 RESID 450 (I): HA 3.925 3.925 4.228 -0.303 RESID 450 (I): CA 60.361 60.361 59.407 0.954 RESID 450 (I): CB 37.986 37.986 41.321 -3.335 RESID 450 (I): H 7.248 7.248 6.830 0.418 RESID 451 (F): N 124.548 124.548 118.917 5.631 RESID 451 (F): CB 40.010 40.010 40.688 -0.679 RESID 451 (F): H 7.718 7.718 8.036 -0.318 RESID 453 (P): HA 1.450 1.450 2.985 -1.535 RESID 453 (P): CA 62.380 62.380 62.129 0.251 RESID 454 (S): N 116.618 116.618 118.030 -1.412 RESID 454 (S): HA 4.415 4.415 4.515 -0.100 RESID 454 (S): CA 55.657 55.657 57.171 -1.514 RESID 454 (S): CB 65.778 65.778 65.823 -0.045 RESID 454 (S): H 6.517 6.517 7.371 -0.854 RESID 455 (A): N 119.555 119.555 123.122 -3.567 RESID 455 (A): HA 4.016 4.016 4.450 -0.434 RESID 455 (A): CA 53.527 53.527 53.325 0.202 RESID 455 (A): CB 18.032 18.032 19.424 -1.392 RESID 455 (A): H 8.333 8.333 8.685 -0.352 RESID 456 (T): N 111.646 111.646 114.154 -2.508 RESID 456 (T): HA 4.432 4.432 4.969 -0.537 RESID 456 (T): CA 62.792 62.792 61.883 0.909 RESID 456 (T): CB 68.470 68.470 71.036 -2.566 RESID 456 (T): H 8.004 8.004 7.518 0.486 RESID 457 (L): N 126.262 126.262 123.476 2.786 RESID 457 (L): HA 4.840 4.840 4.593 0.247 RESID 457 (L): CA 52.152 52.152 54.280 -2.128 RESID 457 (L): CB 44.472 44.472 42.904 1.568 RESID 457 (L): H 9.281 9.281 9.292 -0.011 RESID 458 (H): N 120.612 120.612 124.989 -4.377 RESID 458 (H): HA 4.827 4.827 4.741 0.086 RESID 458 (H): CA 55.127 55.127 56.980 -1.853 RESID 458 (H): CB 33.200 33.200 32.421 0.779 RESID 458 (H): H 8.883 8.883 9.057 -0.174 RESID 459 (L): N 128.382 128.382 120.292 8.090 RESID 459 (L): HA 5.262 5.262 5.014 0.248 RESID 459 (L): CA 53.173 53.173 53.315 -0.142 RESID 459 (L): CB 43.880 43.880 45.252 -1.372 RESID 459 (L): H 9.093 9.093 8.604 0.489 RESID 460 (S): N 112.154 112.154 114.822 -2.668 RESID 460 (S): HA 5.261 5.261 4.901 0.360 RESID 460 (S): CA 57.334 57.334 57.530 -0.196 RESID 460 (S): CB 65.964 65.964 63.771 2.193 RESID 460 (S): H 8.927 8.927 8.684 0.243 RESID 461 (N): N 116.860 116.860 123.546 -6.686 RESID 461 (N): HA 4.381 4.381 4.677 -0.296 RESID 461 (N): CA 53.424 53.424 53.260 0.164 RESID 461 (N): CB 38.181 38.181 39.001 -0.820 RESID 461 (N): H 8.408 8.408 8.871 -0.463 RESID 462 (I): N 117.706 117.706 120.120 -2.414 RESID 462 (I): HA 4.340 4.340 4.139 0.201 RESID 462 (I): CA 58.677 58.677 60.991 -2.314 RESID 462 (I): CB 38.264 38.264 37.252 1.012 RESID 462 (I): H 7.856 7.856 7.678 0.178 RESID 464 (P): HA 4.228 4.228 4.460 -0.232 RESID 464 (P): CA 64.305 64.305 64.394 -0.089 RESID 464 (P): CB 31.721 31.721 32.192 -0.471 RESID 465 (S): N 108.155 108.155 113.589 -5.434 RESID 465 (S): HA 4.122 4.122 4.469 -0.347 RESID 465 (S): CA 58.395 58.395 58.148 0.247 RESID 465 (S): CB 62.901 62.901 63.754 -0.853 RESID 465 (S): H 7.342 7.342 8.250 -0.908 RESID 466 (V): N 122.606 122.606 119.922 2.684 RESID 466 (V): HA 4.004 4.004 4.109 -0.105 RESID 466 (V): CA 62.816 62.816 61.735 1.081 RESID 466 (V): CB 32.613 32.613 33.897 -1.284 RESID 466 (V): H 7.291 7.291 7.168 0.123 RESID 467 (A): N 128.651 128.651 128.833 -0.182 RESID 467 (A): HA 4.765 4.765 4.687 0.078 RESID 467 (A): CA 49.998 49.998 51.147 -1.149 RESID 467 (A): CB 21.435 21.435 21.106 0.329 RESID 467 (A): H 8.832 8.832 7.923 0.909 RESID 468 (E): N 121.861 121.861 119.457 2.404 RESID 468 (E): HA 2.942 2.942 3.784 -0.842 RESID 468 (E): CA 59.835 59.835 59.391 0.444 RESID 468 (E): CB 28.137 28.137 29.189 -1.052 RESID 468 (E): H 9.085 9.085 8.921 0.164 RESID 469 (E): N 115.238 115.238 116.014 -0.776 RESID 469 (E): HA 3.636 3.636 4.131 -0.495 RESID 469 (E): CA 59.975 59.975 58.155 1.820 RESID 469 (E): CB 28.975 28.975 28.984 -0.009 RESID 469 (E): H 9.127 9.127 8.587 0.540 RESID 470 (D): N 116.539 116.539 117.719 -1.180 RESID 470 (D): HA 4.279 4.279 4.796 -0.517 RESID 470 (D): CA 57.178 57.178 55.341 1.837 RESID 470 (D): CB 41.111 41.111 44.070 -2.959 RESID 470 (D): H 6.845 6.845 7.822 -0.977 RESID 471 (L): N 118.706 118.706 122.424 -3.718 RESID 471 (L): HA 3.995 3.995 3.938 0.057 RESID 471 (L): CA 57.592 57.592 57.681 -0.089 RESID 471 (L): H 7.174 7.174 8.697 -1.523 RESID 472 (R): N 117.480 117.480 117.763 -0.283 RESID 472 (R): HA 3.602 3.602 4.430 -0.828 RESID 472 (R): CA 61.081 61.081 59.291 1.790 RESID 472 (R): CB 29.813 29.813 28.723 1.090 RESID 472 (R): H 8.427 8.427 8.202 0.225 RESID 473 (T): N 114.788 114.788 116.172 -1.384 RESID 473 (T): HA 3.762 3.762 4.070 -0.308 RESID 473 (T): CA 66.512 66.512 65.084 1.429 RESID 473 (T): CB 68.939 68.939 68.550 0.389 RESID 473 (T): H 7.781 7.781 7.549 0.232 RESID 474 (L): N 120.563 120.563 121.113 -0.550 RESID 474 (L): HA 3.768 3.768 3.984 -0.216 RESID 474 (L): CA 58.275 58.275 58.304 -0.029 RESID 474 (L): CB 42.664 42.664 41.491 1.173 RESID 474 (L): H 7.467 7.467 7.777 -0.310 RESID 475 (F): N 114.134 114.134 117.944 -3.810 RESID 475 (F): HA 3.770 3.770 4.452 -0.682 RESID 475 (F): CA 61.618 61.618 58.723 2.895 RESID 475 (F): CB 38.122 38.122 38.064 0.058 RESID 475 (F): H 7.983 7.983 8.657 -0.674 RESID 476 (A): N 125.602 125.602 120.070 5.532 RESID 476 (A): HA 4.301 4.301 3.500 0.801 RESID 476 (A): CA 54.154 54.154 52.749 1.405 RESID 476 (A): CB 18.030 18.030 18.393 -0.363 RESID 476 (A): H 8.591 8.591 7.537 1.054 RESID 477 (N): N 115.515 115.515 113.455 2.060 RESID 477 (N): HA 4.533 4.533 4.743 -0.210 RESID 477 (N): CA 54.536 54.536 53.478 1.058 RESID 477 (N): CB 37.899 37.899 39.760 -1.861 RESID 477 (N): H 7.942 7.942 7.638 0.304 RESID 478 (T): N 107.903 107.903 112.381 -4.478 RESID 478 (T): HA 4.315 4.315 4.293 0.022 RESID 478 (T): CA 63.079 63.079 64.558 -1.479 RESID 478 (T): CB 71.023 71.023 69.474 1.549 RESID 478 (T): H 7.250 7.250 7.459 -0.209 RESID 479 (G): N 107.479 107.479 108.985 -1.506 RESID 479 (G): CA 44.851 44.851 44.706 0.145 RESID 479 (G): H 7.945 7.945 7.876 0.069 RESID 480 (G): N 105.949 105.949 108.860 -2.911 RESID 480 (G): CA 43.583 43.583 44.524 -0.941 RESID 480 (G): H 6.830 6.830 7.528 -0.698 RESID 481 (T): N 115.776 115.776 113.294 2.482 RESID 481 (T): HA 4.343 4.343 4.740 -0.397 RESID 481 (T): CA 62.206 62.206 62.280 -0.074 RESID 481 (T): CB 70.754 70.754 69.257 1.497 RESID 481 (T): H 9.195 9.195 8.345 0.850 RESID 482 (V): N 124.673 124.673 121.845 2.828 RESID 482 (V): HA 4.118 4.118 4.270 -0.152 RESID 482 (V): CA 62.500 62.500 61.837 0.663 RESID 482 (V): CB 30.909 30.909 33.869 -2.960 RESID 482 (V): H 8.598 8.598 7.708 0.890 RESID 483 (K): N 127.687 127.687 119.597 8.090 RESID 483 (K): HA 4.153 4.153 3.892 0.261 RESID 483 (K): CA 55.958 55.958 57.172 -1.214 RESID 483 (K): CB 33.242 33.242 29.999 3.243 RESID 483 (K): H 9.126 9.126 7.981 1.145 RESID 484 (A): N 117.315 117.315 121.416 -4.101 RESID 484 (A): HA 4.422 4.422 4.129 0.293 RESID 484 (A): CA 52.026 52.026 52.863 -0.837 RESID 484 (A): CB 22.169 22.169 19.650 2.519 RESID 484 (A): H 7.659 7.659 7.544 0.115 RESID 485 (F): N 120.002 120.002 123.904 -3.902 RESID 485 (F): HA 4.735 4.735 5.544 -0.809 RESID 485 (F): CA 57.371 57.371 55.587 1.784 RESID 485 (F): CB 43.341 43.341 41.809 1.532 RESID 485 (F): H 8.343 8.343 8.257 0.086 RESID 486 (K): N 126.958 126.958 127.603 -0.645 RESID 486 (K): HA 4.146 4.146 4.168 -0.022 RESID 486 (K): CA 56.021 56.021 54.822 1.199 RESID 486 (K): CB 36.627 36.627 35.781 0.846 RESID 486 (K): H 7.970 7.970 8.614 -0.644 RESID 487 (F): N 125.035 125.035 120.191 4.844 RESID 487 (F): HA 4.473 4.473 4.985 -0.512 RESID 487 (F): CA 59.255 59.255 54.770 4.485 RESID 487 (F): CB 40.457 40.457 40.509 -0.052 RESID 487 (F): H 8.775 8.775 7.404 1.371 RESID 492 (K): N 114.927 114.927 118.703 -3.776 RESID 492 (K): CB 32.956 32.956 31.925 1.031 RESID 492 (K): H 8.096 8.096 8.016 0.080 RESID 493 (M): N 112.539 112.539 115.280 -2.741 RESID 493 (M): HA 5.230 5.230 4.875 0.355 RESID 493 (M): CA 53.413 53.413 54.694 -1.281 RESID 493 (M): CB 32.195 32.195 36.818 -4.623 RESID 493 (M): H 7.738 7.738 7.764 -0.026 RESID 494 (A): N 119.907 119.907 120.248 -0.341 RESID 494 (A): CB 24.557 24.557 22.372 2.184 RESID 494 (A): H 8.758 8.758 8.617 0.141 RESID 495 (L): N 118.547 118.547 115.937 2.610 RESID 495 (L): HA 4.430 4.430 5.285 -0.855 RESID 495 (L): CA 55.205 55.205 53.847 1.358 RESID 495 (L): CB 45.542 45.542 45.580 -0.037 RESID 495 (L): H 8.263 8.263 8.554 -0.291 RESID 496 (L): N 120.496 120.496 119.559 0.937 RESID 496 (L): HA 5.089 5.089 5.463 -0.374 RESID 496 (L): CA 52.949 52.949 53.837 -0.888 RESID 496 (L): CB 45.607 45.607 46.068 -0.461 RESID 496 (L): H 8.391 8.391 8.995 -0.604 RESID 497 (Q): N 127.280 127.280 120.659 6.621 RESID 497 (Q): HA 5.087 5.087 5.022 0.065 RESID 497 (Q): CA 54.147 54.147 54.533 -0.386 RESID 497 (Q): CB 32.584 32.584 31.775 0.809 RESID 497 (Q): H 8.728 8.728 8.433 0.295 RESID 498 (M): N 124.717 124.717 123.991 0.726 RESID 498 (M): HA 5.665 5.665 4.632 1.033 RESID 498 (M): CA 52.930 52.930 54.248 -1.318 RESID 498 (M): CB 31.133 31.133 34.196 -3.063 RESID 498 (M): H 8.678 8.678 8.508 0.170 RESID 499 (A): N 118.759 118.759 124.745 -5.986 RESID 499 (A): HA 3.912 3.912 4.279 -0.367 RESID 499 (A): CA 55.801 55.801 54.176 1.625 RESID 499 (A): CB 19.594 19.594 19.317 0.277 RESID 499 (A): H 8.139 8.139 8.598 -0.459 RESID 500 (T): N 99.768 99.768 108.776 -9.008 RESID 500 (T): HA 4.722 4.722 4.489 0.233 RESID 500 (T): CA 58.087 58.087 60.318 -2.231 RESID 500 (T): H 6.939 6.939 7.163 -0.224 RESID 501 (V): N 121.001 121.001 124.218 -3.217 RESID 501 (V): HA 3.372 3.372 4.049 -0.677 RESID 501 (V): CA 66.115 66.115 65.371 0.744 RESID 501 (V): CB 31.556 31.556 32.123 -0.567 RESID 501 (V): H 8.712 8.712 8.683 0.029 RESID 502 (E): N 118.994 118.994 119.481 -0.487 RESID 502 (E): HA 3.891 3.891 4.015 -0.124 RESID 502 (E): CA 61.141 61.141 60.283 0.858 RESID 502 (E): CB 29.023 29.023 28.902 0.121 RESID 502 (E): H 8.602 8.602 8.269 0.333 RESID 503 (E): N 118.481 118.481 118.095 0.386 RESID 503 (E): HA 3.936 3.936 4.250 -0.314 RESID 503 (E): CA 58.747 58.747 58.657 0.090 RESID 503 (E): CB 28.055 28.055 28.808 -0.753 RESID 503 (E): H 7.921 7.921 8.735 -0.814 RESID 504 (A): N 124.527 124.527 124.308 0.219 RESID 504 (A): HA 4.186 4.186 4.171 0.015 RESID 504 (A): CA 55.880 55.880 55.565 0.316 RESID 504 (A): CB 19.569 19.569 18.560 1.009 RESID 504 (A): H 7.828 7.828 8.289 -0.461 RESID 505 (I): N 117.570 117.570 119.652 -2.082 RESID 505 (I): HA 3.593 3.593 4.017 -0.424 RESID 505 (I): CA 66.680 66.680 65.064 1.616 RESID 505 (I): CB 38.715 38.715 38.062 0.653 RESID 505 (I): H 8.648 8.648 8.676 -0.028 RESID 506 (Q): N 115.758 115.758 119.494 -3.736 RESID 506 (Q): HA 3.696 3.696 4.212 -0.516 RESID 506 (Q): CA 58.302 58.302 58.346 -0.044 RESID 506 (Q): CB 28.270 28.270 28.271 -0.001 RESID 506 (Q): H 7.389 7.389 8.313 -0.924 RESID 507 (A): N 117.991 117.991 123.489 -5.498 RESID 507 (A): HA 3.925 3.925 4.168 -0.243 RESID 507 (A): CA 55.336 55.336 55.427 -0.091 RESID 507 (A): CB 18.673 18.673 18.739 -0.066 RESID 507 (A): H 8.046 8.046 8.237 -0.191 RESID 508 (L): N 119.278 119.278 117.972 1.306 RESID 508 (L): HA 3.592 3.592 4.155 -0.563 RESID 508 (L): CA 60.597 60.597 57.710 2.887 RESID 508 (L): CB 42.028 42.028 40.641 1.387 RESID 508 (L): H 8.303 8.303 8.480 -0.177 RESID 509 (I): N 116.682 116.682 121.083 -4.401 RESID 509 (I): HA 3.397 3.397 3.720 -0.323 RESID 509 (I): CA 66.254 66.254 66.009 0.245 RESID 509 (I): CB 38.282 38.282 37.827 0.455 RESID 509 (I): H 7.923 7.923 8.230 -0.307 RESID 510 (D): N 116.726 116.726 120.055 -3.329 RESID 510 (D): HA 4.517 4.517 4.542 -0.025 RESID 510 (D): CA 57.409 57.409 57.003 0.406 RESID 510 (D): CB 41.673 41.673 41.506 0.167 RESID 510 (D): H 7.985 7.985 7.983 0.002 RESID 511 (L): N 115.930 115.930 117.599 -1.669 RESID 511 (L): HA 4.516 4.516 4.573 -0.057 RESID 511 (L): CA 54.594 54.594 54.724 -0.130 RESID 511 (L): CB 42.305 42.305 41.735 0.570 RESID 511 (L): H 8.486 8.486 8.082 0.404 RESID 512 (H): N 120.091 120.091 119.929 0.162 RESID 512 (H): HA 4.333 4.333 3.854 0.479 RESID 512 (H): CA 60.213 60.213 59.466 0.747 RESID 512 (H): CB 30.717 30.717 29.813 0.904 RESID 512 (H): H 8.426 8.426 7.968 0.458 RESID 513 (N): N 123.067 123.067 113.974 9.093 RESID 513 (N): HA 4.058 4.058 4.902 -0.844 RESID 513 (N): CA 55.184 55.184 53.030 2.154 RESID 513 (N): CB 39.154 39.154 39.513 -0.359 RESID 513 (N): H 8.513 8.513 8.158 0.355 RESID 514 (Y): N 122.626 122.626 121.982 0.644 RESID 514 (Y): HA 3.901 3.901 4.776 -0.875 RESID 514 (Y): CA 60.423 60.423 56.372 4.051 RESID 514 (Y): CB 40.096 40.096 38.329 1.767 RESID 514 (Y): H 8.179 8.179 8.158 0.021 RESID 515 (N): N 124.311 124.311 122.115 2.196 RESID 515 (N): HA 3.976 3.976 4.654 -0.678 RESID 515 (N): CA 53.133 53.133 53.202 -0.069 RESID 515 (N): CB 36.664 36.664 39.921 -3.257 RESID 515 (N): H 7.942 7.942 8.657 -0.715 RESID 516 (L): N 126.151 126.151 118.127 8.024 RESID 516 (L): HA 4.292 4.292 3.946 0.346 RESID 516 (L): CA 54.941 54.941 55.262 -0.321 RESID 516 (L): CB 42.681 42.681 38.930 3.751 RESID 516 (L): H 8.227 8.227 7.912 0.315 RESID 517 (G): N 106.864 106.864 104.400 2.464 RESID 517 (G): CA 44.123 44.123 44.111 0.012 RESID 517 (G): H 7.724 7.724 7.271 0.453 RESID 518 (E): N 116.706 116.706 120.071 -3.365 RESID 518 (E): HA 3.790 3.790 4.176 -0.386 RESID 518 (E): CA 57.430 57.430 58.867 -1.437 RESID 518 (E): CB 27.806 27.806 29.226 -1.420 RESID 518 (E): H 8.788 8.788 8.844 -0.056 RESID 519 (N): N 112.693 112.693 114.624 -1.931 RESID 519 (N): HA 4.070 4.070 4.724 -0.654 RESID 519 (N): CA 54.406 54.406 52.438 1.968 RESID 519 (N): CB 37.807 37.807 38.472 -0.665 RESID 519 (N): H 8.747 8.747 7.820 0.927 RESID 520 (H): N 117.678 117.678 121.428 -3.750 RESID 520 (H): HA 4.512 4.512 4.269 0.243 RESID 520 (H): CA 55.764 55.764 57.729 -1.965 RESID 520 (H): CB 28.746 28.746 27.776 0.970 RESID 520 (H): H 7.777 7.777 7.774 0.003 RESID 521 (H): N 120.985 120.985 115.432 5.553 RESID 521 (H): HA 4.838 4.838 4.155 0.683 RESID 521 (H): CA 54.557 54.557 56.434 -1.877 RESID 521 (H): CB 28.853 28.853 28.342 0.511 RESID 521 (H): H 8.348 8.348 8.293 0.055 RESID 522 (L): HA 4.215 4.215 4.142 0.073 RESID 522 (L): CA 55.175 55.175 57.206 -2.031 RESID 522 (L): CB 43.513 43.513 43.149 0.364 RESID 523 (R): N 125.142 125.142 112.685 12.457 RESID 523 (R): HA 5.185 5.185 4.442 0.743 RESID 523 (R): CA 54.569 54.569 54.563 0.006 RESID 523 (R): CB 31.066 31.066 32.019 -0.953 RESID 523 (R): H 8.390 8.390 8.035 0.355 RESID 524 (V): N 126.763 126.763 120.342 6.421 RESID 524 (V): HA 4.959 4.959 5.158 -0.199 RESID 524 (V): CA 61.518 61.518 61.297 0.221 RESID 524 (V): CB 34.226 34.226 34.337 -0.111 RESID 524 (V): H 10.635 10.635 8.387 2.248 RESID 525 (S): N 121.217 121.217 119.569 1.648 RESID 525 (S): HA 4.280 4.280 4.355 -0.075 RESID 525 (S): CA 56.945 56.945 56.365 0.580 RESID 525 (S): CB 65.588 65.588 65.077 0.511 RESID 525 (S): H 8.981 8.981 8.920 0.061 RESID 526 (F): N 118.805 118.805 118.587 0.218 RESID 526 (F): HA 4.909 4.909 4.871 0.038 RESID 526 (F): CA 58.345 58.345 58.832 -0.487 RESID 526 (F): CB 39.681 39.681 39.745 -0.064 RESID 526 (F): H 7.861 7.861 7.894 -0.033 RESID 527 (S): N 111.583 111.583 114.433 -2.850 RESID 527 (S): HA 4.308 4.308 4.681 -0.373 RESID 527 (S): CA 56.622 56.622 56.605 0.017 RESID 527 (S): CB 64.804 64.804 65.248 -0.443 RESID 527 (S): H 8.308 8.308 8.482 -0.174 RESID 528 (K): N 125.762 125.762 122.506 3.256 RESID 528 (K): HA 3.935 3.935 4.298 -0.363 RESID 528 (K): CA 56.234 56.234 56.855 -0.621 RESID 528 (K): CB 32.598 32.598 32.530 0.068 RESID 528 (K): H 7.676 7.676 8.504 -0.828 RESID 529 (S): N 115.630 115.630 114.823 0.807 RESID 529 (S): HA 4.356 4.356 4.411 -0.055 RESID 529 (S): CA 58.359 58.359 58.409 -0.050 RESID 529 (S): CB 64.509 64.509 63.902 0.607 RESID 529 (S): H 8.056 8.056 7.657 0.399 RESID 530 (T): N 113.182 113.182 109.586 3.596 RESID 530 (T): HA 4.338 4.338 4.763 -0.425 RESID 530 (T): CA 60.579 60.579 61.045 -0.466 RESID 530 (T): CB 70.753 70.753 70.999 -0.246 RESID 530 (T): H 7.895 7.895 8.236 -0.341 N HA C CA CB H RESID 333 (S): 2.137 0.204 ----- -2.906 0.679 -0.528 RESID 334 (A): 4.068 -0.209 ----- 0.287 -0.866 0.768 RESID 335 (G): 1.330 ----- ----- 0.431 ----- 0.402 RESID 336 (G): -1.343 ----- ----- 0.108 ----- -0.216 RESID 337 (N): -1.525 -0.026 ----- 0.611 -1.910 -0.490 RESID 338 (T): 1.126 -0.191 ----- -1.024 1.435 -0.488 RESID 339 (V): 8.685 ----- ----- ----- -3.824 1.171 RESID 340 (L): 4.602 0.003 ----- -1.220 -1.555 0.600 RESID 341 (L): -2.843 -0.067 ----- 0.944 -2.854 -0.044 RESID 342 (V): 9.233 0.078 ----- -0.175 -1.532 0.462 RESID 343 (S): 2.039 0.490 ----- 1.080 0.305 0.512 RESID 344 (N): -1.914 -0.010 ----- 0.537 1.202 -0.815 RESID 345 (L): -4.484 -0.171 ----- -0.740 -0.247 0.504 RESID 346 (N): -0.544 -0.344 ----- -0.557 -0.717 -0.030 RESID 347 (E): 9.139 -0.096 ----- 1.147 1.081 0.278 RESID 348 (E): -0.281 -0.265 ----- 0.959 -0.848 -1.005 RESID 349 (M): -1.681 -0.215 ----- -1.561 -0.286 -1.258 RESID 350 (V): -6.522 -0.245 ----- 0.664 2.691 -0.033 RESID 351 (T): -5.011 0.437 ----- -5.384 ----- -0.809 RESID 352 (P): ----- -0.436 ----- 4.165 ----- ----- RESID 353 (Q): -3.715 -0.214 ----- -0.279 0.118 -0.604 RESID 354 (S): 0.363 0.151 ----- -1.455 0.457 -0.311 RESID 355 (L): -0.422 -0.054 ----- -0.405 0.634 -0.346 RESID 356 (F): -0.611 -0.657 ----- 1.052 -0.814 0.689 RESID 357 (T): -0.799 -0.102 ----- 0.559 0.133 -0.093 RESID 358 (L): -5.217 -0.011 ----- 0.120 1.358 -0.091 RESID 359 (F): -1.384 -0.527 ----- 0.865 -1.065 0.319 RESID 360 (G): 1.579 ----- ----- -0.813 ----- -0.367 RESID 361 (V): -3.550 -0.916 ----- 1.205 0.218 -0.950 RESID 362 (Y): -6.919 -0.144 ----- -0.841 3.053 -1.215 RESID 363 (G): -2.019 ----- ----- -0.785 ----- 0.101 RESID 364 (D): -2.379 -0.664 ----- -0.064 ----- -0.236 RESID 366 (Q): -0.965 -0.148 ----- -2.051 -0.986 0.602 RESID 367 (R): -2.523 0.754 ----- 0.230 0.651 -0.652 RESID 368 (V): 1.358 0.208 ----- 0.158 0.809 0.108 RESID 369 (K): 4.602 0.071 ----- -0.837 ----- 0.286 RESID 370 (I): 5.917 -0.283 ----- 2.555 -4.243 0.110 RESID 371 (L): 3.970 -0.864 ----- 1.212 ----- -0.677 RESID 376 (D): -11.286 -0.269 ----- -3.196 0.550 -0.759 RESID 377 (S): -2.840 0.607 ----- 0.335 1.046 -0.305 RESID 378 (A): -1.216 0.438 ----- -1.530 2.633 0.364 RESID 379 (L): -0.102 0.437 ----- -2.355 -2.805 0.314 RESID 380 (I): 0.021 0.045 ----- -0.217 -0.979 0.369 RESID 381 (Q): 2.335 0.232 ----- -0.753 0.540 0.066 RESID 382 (M): 4.179 0.419 ----- -1.096 -4.667 0.234 RESID 383 (A): -3.547 -0.230 ----- 2.589 0.952 -1.136 RESID 384 (D): -8.906 0.156 ----- -1.962 3.135 -1.198 RESID 385 (G): 0.390 ----- ----- 0.522 ----- 0.166 RESID 386 (N): 8.312 -0.407 ----- 2.568 -1.902 0.366 RESID 387 (Q): 2.278 -0.616 ----- 1.720 ----- 0.315 RESID 388 (S): -5.724 -0.199 ----- 0.625 -1.605 -0.927 RESID 389 (Q): -1.488 -0.501 ----- 0.940 0.617 -1.613 RESID 390 (L): -2.638 -0.334 ----- 0.565 1.710 -0.207 RESID 391 (A): -3.859 -0.600 ----- -0.142 0.074 -0.277 RESID 392 (M): -4.139 -0.590 ----- 1.771 1.110 -0.309 RESID 393 (N): -2.725 -0.326 ----- -0.292 -0.552 -0.143 RESID 394 (H): -3.657 0.045 ----- -1.619 0.380 -0.786 RESID 395 (L): -4.843 0.043 ----- 0.312 0.995 -0.271 RESID 396 (N): -4.171 -0.523 ----- 1.895 0.558 -0.652 RESID 397 (G): 7.588 ----- ----- 0.624 ----- 1.361 RESID 398 (Q): -3.054 0.006 ----- -0.569 -1.953 -0.797 RESID 399 (K): -0.111 0.642 ----- -1.858 2.890 0.231 RESID 400 (M): 8.632 -0.378 ----- -0.533 2.235 0.875 RESID 401 (Y): 11.309 -0.313 ----- -0.588 -4.646 2.424 RESID 402 (G): -4.554 ----- ----- 0.469 ----- 0.661 RESID 403 (K): 2.088 -0.056 ----- -1.118 0.507 0.015 RESID 404 (I): -1.416 -0.029 ----- -0.135 -0.393 -0.661 RESID 405 (I): 4.930 ----- ----- ----- 2.901 1.255 RESID 406 (R): -2.715 0.595 ----- -2.775 0.438 0.257 RESID 407 (V): -1.152 -0.080 ----- 0.170 -2.016 0.668 RESID 408 (T): 2.018 0.148 ----- -1.101 0.399 -0.178 RESID 409 (L): -1.447 0.047 ----- 0.589 0.315 -0.295 RESID 410 (S): -0.422 0.016 ----- -2.102 0.404 0.211 RESID 414 (T): -2.398 -0.012 ----- -1.323 1.476 -0.541 RESID 415 (V): 1.821 -0.280 ----- -0.829 -0.616 -0.237 RESID 416 (Q): 7.896 -0.192 ----- 0.034 0.218 -0.164 RESID 417 (L): 4.422 0.299 ----- -2.667 1.257 -0.003 RESID 418 (P): ----- 0.009 ----- -0.977 -0.364 ----- RESID 419 (R): 0.566 -0.230 ----- 1.165 -0.243 0.490 RESID 420 (E): 0.902 -0.100 ----- -0.884 0.004 -0.311 RESID 421 (G): 4.634 ----- ----- 0.714 ----- 0.359 RESID 422 (L): -0.955 -0.776 ----- 0.966 0.320 -0.226 RESID 423 (D): 0.488 0.217 ----- -1.709 0.728 -0.279 RESID 424 (D): 6.138 0.109 ----- -0.842 0.423 -0.190 RESID 425 (Q): 0.396 -0.449 ----- -0.337 -4.281 0.179 RESID 426 (G): -1.943 ----- ----- -0.232 ----- -0.064 RESID 427 (L): 1.918 -0.140 ----- -0.075 1.897 -0.308 RESID 428 (T): 4.480 0.631 ----- 0.035 -1.738 0.625 RESID 429 (K): 1.390 -0.101 ----- -1.347 2.850 -0.018 RESID 430 (D): -1.593 0.167 ----- 0.200 3.287 -0.298 RESID 431 (F): 4.810 0.334 ----- 1.202 3.818 0.774 RESID 432 (G): 0.230 ----- ----- 0.429 ----- 0.283 RESID 433 (N): 1.355 -0.114 ----- 1.139 -1.724 0.933 RESID 434 (S): -4.272 -0.316 ----- -0.211 -0.340 -1.065 RESID 435 (P): ----- 0.010 ----- -0.422 ----- ----- RESID 436 (L): 2.070 -0.825 ----- -0.625 -0.134 0.836 RESID 437 (H): 6.437 -0.641 ----- 0.992 -1.205 -0.335 RESID 438 (R): 4.428 ----- ----- ----- ----- 1.506 RESID 439 (F): -1.218 -0.150 ----- -0.706 -1.381 2.136 RESID 443 (G): -0.445 ----- ----- -0.316 ----- -0.244 RESID 449 (N): 0.837 ----- ----- ----- ----- -0.916 RESID 450 (I): 9.382 -0.303 ----- 0.954 -3.335 0.418 RESID 451 (F): 5.631 ----- ----- ----- -0.679 -0.318 RESID 453 (P): ----- -1.535 ----- 0.251 ----- ----- RESID 454 (S): -1.412 -0.100 ----- -1.514 -0.045 -0.854 RESID 455 (A): -3.567 -0.434 ----- 0.202 -1.392 -0.352 RESID 456 (T): -2.508 -0.537 ----- 0.909 -2.566 0.486 RESID 457 (L): 2.786 0.247 ----- -2.128 1.568 -0.011 RESID 458 (H): -4.377 0.086 ----- -1.853 0.779 -0.174 RESID 459 (L): 8.090 0.248 ----- -0.142 -1.372 0.489 RESID 460 (S): -2.668 0.360 ----- -0.196 2.193 0.243 RESID 461 (N): -6.686 -0.296 ----- 0.164 -0.820 -0.463 RESID 462 (I): -2.414 0.201 ----- -2.314 1.012 0.178 RESID 464 (P): ----- -0.232 ----- -0.089 -0.471 ----- RESID 465 (S): -5.434 -0.347 ----- 0.247 -0.853 -0.908 RESID 466 (V): 2.684 -0.105 ----- 1.081 -1.284 0.123 RESID 467 (A): -0.182 0.078 ----- -1.149 0.329 0.909 RESID 468 (E): 2.404 -0.842 ----- 0.444 -1.052 0.164 RESID 469 (E): -0.776 -0.495 ----- 1.820 -0.009 0.540 RESID 470 (D): -1.180 -0.517 ----- 1.837 -2.959 -0.977 RESID 471 (L): -3.718 0.057 ----- -0.089 ----- -1.523 RESID 472 (R): -0.283 -0.828 ----- 1.790 1.090 0.225 RESID 473 (T): -1.384 -0.308 ----- 1.429 0.389 0.232 RESID 474 (L): -0.550 -0.216 ----- -0.029 1.173 -0.310 RESID 475 (F): -3.810 -0.682 ----- 2.895 0.058 -0.674 RESID 476 (A): 5.532 0.801 ----- 1.405 -0.363 1.054 RESID 477 (N): 2.060 -0.210 ----- 1.058 -1.861 0.304 RESID 478 (T): -4.478 0.022 ----- -1.479 1.549 -0.209 RESID 479 (G): -1.506 ----- ----- 0.145 ----- 0.069 RESID 480 (G): -2.911 ----- ----- -0.941 ----- -0.698 RESID 481 (T): 2.482 -0.397 ----- -0.074 1.497 0.850 RESID 482 (V): 2.828 -0.152 ----- 0.663 -2.960 0.890 RESID 483 (K): 8.090 0.261 ----- -1.214 3.243 1.145 RESID 484 (A): -4.101 0.293 ----- -0.837 2.519 0.115 RESID 485 (F): -3.902 -0.809 ----- 1.784 1.532 0.086 RESID 486 (K): -0.645 -0.022 ----- 1.199 0.846 -0.644 RESID 487 (F): 4.844 -0.512 ----- 4.485 -0.052 1.371 RESID 492 (K): -3.776 ----- ----- ----- 1.031 0.080 RESID 493 (M): -2.741 0.355 ----- -1.281 -4.623 -0.026 RESID 494 (A): -0.341 ----- ----- ----- 2.184 0.141 RESID 495 (L): 2.610 -0.855 ----- 1.358 -0.037 -0.291 RESID 496 (L): 0.937 -0.374 ----- -0.888 -0.461 -0.604 RESID 497 (Q): 6.621 0.065 ----- -0.386 0.809 0.295 RESID 498 (M): 0.726 1.033 ----- -1.318 -3.063 0.170 RESID 499 (A): -5.986 -0.367 ----- 1.625 0.277 -0.459 RESID 500 (T): -9.008 0.233 ----- -2.231 ----- -0.224 RESID 501 (V): -3.217 -0.677 ----- 0.744 -0.567 0.029 RESID 502 (E): -0.487 -0.124 ----- 0.858 0.121 0.333 RESID 503 (E): 0.386 -0.314 ----- 0.090 -0.753 -0.814 RESID 504 (A): 0.219 0.015 ----- 0.316 1.009 -0.461 RESID 505 (I): -2.082 -0.424 ----- 1.616 0.653 -0.028 RESID 506 (Q): -3.736 -0.516 ----- -0.044 -0.001 -0.924 RESID 507 (A): -5.498 -0.243 ----- -0.091 -0.066 -0.191 RESID 508 (L): 1.306 -0.563 ----- 2.887 1.387 -0.177 RESID 509 (I): -4.401 -0.323 ----- 0.245 0.455 -0.307 RESID 510 (D): -3.329 -0.025 ----- 0.406 0.167 0.002 RESID 511 (L): -1.669 -0.057 ----- -0.130 0.570 0.404 RESID 512 (H): 0.162 0.479 ----- 0.747 0.904 0.458 RESID 513 (N): 9.093 -0.844 ----- 2.154 -0.359 0.355 RESID 514 (Y): 0.644 -0.875 ----- 4.051 1.767 0.021 RESID 515 (N): 2.196 -0.678 ----- -0.069 -3.257 -0.715 RESID 516 (L): 8.024 0.346 ----- -0.321 3.751 0.315 RESID 517 (G): 2.464 ----- ----- 0.012 ----- 0.453 RESID 518 (E): -3.365 -0.386 ----- -1.437 -1.420 -0.056 RESID 519 (N): -1.931 -0.654 ----- 1.968 -0.665 0.927 RESID 520 (H): -3.750 0.243 ----- -1.965 0.970 0.003 RESID 521 (H): 5.553 0.683 ----- -1.877 0.511 0.055 RESID 522 (L): ----- 0.073 ----- -2.031 0.364 ----- RESID 523 (R): 12.457 0.743 ----- 0.006 -0.953 0.355 RESID 524 (V): 6.421 -0.199 ----- 0.221 -0.111 2.248 RESID 525 (S): 1.648 -0.075 ----- 0.580 0.511 0.061 RESID 526 (F): 0.218 0.038 ----- -0.487 -0.064 -0.033 RESID 527 (S): -2.850 -0.373 ----- 0.017 -0.443 -0.174 RESID 528 (K): 3.256 -0.363 ----- -0.621 0.068 -0.828 RESID 529 (S): 0.807 -0.055 ----- -0.050 0.607 0.399 RESID 530 (T): 3.596 -0.425 ----- -0.466 -0.246 -0.341 DATA CS_STAT_INFO N RMS: 4.188 ppm Count: 171 Average Difference: -0.209 +/- 4.195 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 184 Average Difference: 0.131 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.406 ppm Count: 170 Average Difference: -0.007 +/- 1.410 ppm DATA CS_STAT_INFO CB RMS: 1.679 ppm Count: 151 Average Difference: 0.014 +/- 1.685 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 171 Average Difference: -0.008 +/- 0.659 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 332 (V): N 118.436 118.436 115.175 3.261 RESID 332 (V): HA 4.090 4.090 4.487 -0.397 RESID 332 (V): CA 62.221 62.221 59.512 2.709 RESID 332 (V): CB 32.555 32.555 35.110 -2.555 RESID 332 (V): H 8.152 8.152 7.283 0.869 RESID 333 (S): N 118.633 118.633 116.136 2.497 RESID 333 (S): HA 4.393 4.393 4.277 0.116 RESID 333 (S): CA 57.748 57.748 59.894 -2.146 RESID 333 (S): CB 63.948 63.948 63.236 0.712 RESID 333 (S): H 8.330 8.330 8.674 -0.344 RESID 334 (A): N 125.671 125.671 121.177 4.494 RESID 334 (A): HA 4.280 4.280 4.622 -0.343 RESID 334 (A): CA 52.671 52.671 52.252 0.419 RESID 334 (A): CB 19.334 19.334 20.269 -0.935 RESID 334 (A): H 8.302 8.302 7.835 0.467 RESID 335 (G): N 106.835 106.835 104.942 1.893 RESID 335 (G): CA 45.204 45.204 44.970 0.234 RESID 335 (G): H 8.216 8.216 7.935 0.281 RESID 336 (G): N 107.412 107.412 109.383 -1.971 RESID 336 (G): CA 45.221 45.221 45.418 -0.197 RESID 336 (G): H 8.117 8.117 8.046 0.071 RESID 337 (N): N 116.088 116.088 116.660 -0.572 RESID 337 (N): HA 4.771 4.771 4.894 -0.123 RESID 337 (N): CA 53.610 53.610 52.903 0.707 RESID 337 (N): CB 37.748 37.748 40.437 -2.689 RESID 337 (N): H 8.468 8.468 9.054 -0.586 RESID 338 (T): N 107.842 107.842 109.988 -2.146 RESID 338 (T): HA 3.999 3.999 4.125 -0.126 RESID 338 (T): CA 62.393 62.393 63.230 -0.837 RESID 338 (T): CB 69.303 69.303 67.985 1.318 RESID 338 (T): H 8.064 8.064 7.893 0.171 RESID 339 (V): N 121.584 121.584 112.176 9.408 RESID 339 (V): CB 32.196 32.196 35.942 -3.746 RESID 339 (V): H 8.432 8.432 7.369 1.063 RESID 340 (L): N 127.153 127.153 122.609 4.544 RESID 340 (L): HA 4.776 4.776 4.678 0.098 RESID 340 (L): CA 52.754 52.754 54.577 -1.823 RESID 340 (L): CB 44.527 44.527 45.519 -0.992 RESID 340 (L): H 9.169 9.169 8.712 0.457 RESID 341 (L): N 122.293 122.293 127.892 -5.599 RESID 341 (L): HA 5.043 5.043 4.912 0.131 RESID 341 (L): CA 53.937 53.937 53.656 0.281 RESID 341 (L): CB 43.440 43.440 44.859 -1.419 RESID 341 (L): H 9.002 9.002 8.791 0.211 RESID 342 (V): N 128.575 128.575 118.937 9.638 RESID 342 (V): HA 5.284 5.284 5.103 0.181 RESID 342 (V): CA 59.533 59.533 59.743 -0.210 RESID 342 (V): CB 33.631 33.631 35.315 -1.684 RESID 342 (V): H 9.443 9.443 8.658 0.785 RESID 343 (S): N 119.193 119.193 117.300 1.893 RESID 343 (S): HA 5.434 5.434 4.938 0.496 RESID 343 (S): CA 57.054 57.054 55.445 1.609 RESID 343 (S): CB 66.320 66.320 65.110 1.210 RESID 343 (S): H 9.365 9.365 8.774 0.591 RESID 344 (N): N 116.394 116.394 119.145 -2.751 RESID 344 (N): HA 4.331 4.331 4.342 -0.011 RESID 344 (N): CA 54.458 54.458 54.028 0.430 RESID 344 (N): CB 39.089 39.089 37.865 1.224 RESID 344 (N): H 8.072 8.072 8.770 -0.698 RESID 345 (L): N 111.879 111.879 116.707 -4.828 RESID 345 (L): HA 4.143 4.143 4.302 -0.159 RESID 345 (L): CA 53.770 53.770 54.606 -0.836 RESID 345 (L): CB 42.368 42.368 42.373 -0.005 RESID 345 (L): H 8.658 8.658 7.806 0.852 RESID 346 (N): N 115.665 115.665 116.467 -0.802 RESID 346 (N): HA 4.413 4.413 4.712 -0.299 RESID 346 (N): CA 52.409 52.409 53.088 -0.679 RESID 346 (N): CB 38.190 38.190 38.707 -0.517 RESID 346 (N): H 8.315 8.315 8.336 -0.021 RESID 347 (E): N 126.441 126.441 116.865 9.576 RESID 347 (E): HA 3.837 3.837 3.914 -0.077 RESID 347 (E): CA 58.990 58.990 57.780 1.210 RESID 347 (E): CB 29.510 29.510 28.615 0.895 RESID 347 (E): H 9.104 9.104 8.641 0.463 RESID 348 (E): N 114.766 114.766 114.967 -0.201 RESID 348 (E): HA 4.130 4.130 4.439 -0.309 RESID 348 (E): CA 57.573 57.573 56.746 0.827 RESID 348 (E): CB 30.426 30.426 30.950 -0.524 RESID 348 (E): H 7.785 7.785 8.565 -0.780 RESID 349 (M): N 112.793 112.793 114.229 -1.436 RESID 349 (M): HA 4.384 4.384 4.553 -0.169 RESID 349 (M): CA 54.717 54.717 56.156 -1.439 RESID 349 (M): CB 34.761 34.761 35.059 -0.298 RESID 349 (M): H 6.924 6.924 8.117 -1.193 RESID 350 (V): N 116.816 116.816 123.407 -6.591 RESID 350 (V): HA 3.835 3.835 4.078 -0.243 RESID 350 (V): CA 64.331 64.331 63.663 0.668 RESID 350 (V): CB 31.894 31.894 29.176 2.718 RESID 350 (V): H 7.763 7.763 7.784 -0.021 RESID 351 (T): N 112.273 112.273 117.746 -5.473 RESID 351 (T): HA 4.876 4.876 4.437 0.439 RESID 351 (T): CA 58.264 58.264 63.660 -5.396 RESID 351 (T): H 7.292 7.292 8.103 -0.811 RESID 352 (P): HA 4.189 4.189 4.607 -0.418 RESID 352 (P): CA 66.940 66.940 62.714 4.226 RESID 353 (Q): N 114.210 114.210 118.004 -3.794 RESID 353 (Q): HA 4.033 4.033 4.243 -0.210 RESID 353 (Q): CA 59.273 59.273 59.481 -0.208 RESID 353 (Q): CB 27.519 27.519 27.489 0.030 RESID 353 (Q): H 8.345 8.345 8.951 -0.606 RESID 354 (S): N 115.284 115.284 115.018 0.266 RESID 354 (S): HA 4.414 4.414 4.395 0.019 RESID 354 (S): CA 60.544 60.544 61.362 -0.818 RESID 354 (S): CB 63.176 63.176 62.984 0.192 RESID 354 (S): H 8.188 8.188 8.426 -0.238 RESID 355 (L): N 120.373 120.373 121.247 -0.874 RESID 355 (L): HA 4.199 4.199 4.243 -0.044 RESID 355 (L): CA 57.690 57.690 58.181 -0.491 RESID 355 (L): CB 41.912 41.912 41.432 0.480 RESID 355 (L): H 7.207 7.207 7.662 -0.455 RESID 356 (F): N 119.330 119.330 119.898 -0.568 RESID 356 (F): HA 3.654 3.654 4.322 -0.668 RESID 356 (F): CA 61.539 61.539 60.475 1.064 RESID 356 (F): CB 38.299 38.299 39.139 -0.840 RESID 356 (F): H 8.386 8.386 7.800 0.586 RESID 357 (T): N 114.690 114.690 115.919 -1.229 RESID 357 (T): HA 3.460 3.460 3.834 -0.374 RESID 357 (T): CA 66.041 66.041 64.612 1.429 RESID 357 (T): CB 68.582 68.582 68.475 0.106 RESID 357 (T): H 8.409 8.409 8.693 -0.284 RESID 358 (L): N 118.626 118.626 124.498 -5.872 RESID 358 (L): HA 3.920 3.920 3.930 -0.010 RESID 358 (L): CA 58.493 58.493 58.328 0.166 RESID 358 (L): CB 42.853 42.853 41.393 1.460 RESID 358 (L): H 7.857 7.857 7.886 -0.029 RESID 359 (F): N 113.525 113.525 113.800 -0.275 RESID 359 (F): HA 3.808 3.808 4.316 -0.508 RESID 359 (F): CA 61.696 61.696 60.499 1.197 RESID 359 (F): CB 37.617 37.617 38.555 -0.938 RESID 359 (F): H 8.560 8.560 8.159 0.401 RESID 360 (G): N 107.015 107.015 106.726 0.289 RESID 360 (G): CA 45.118 45.118 45.464 -0.346 RESID 360 (G): H 7.369 7.369 7.683 -0.314 RESID 361 (V): N 117.398 117.398 120.303 -2.905 RESID 361 (V): HA 3.130 3.130 3.737 -0.607 RESID 361 (V): CA 65.171 65.171 64.770 0.401 RESID 361 (V): CB 32.535 32.535 32.327 0.208 RESID 361 (V): H 6.841 6.841 7.703 -0.862 RESID 362 (Y): N 111.888 111.888 117.055 -5.167 RESID 362 (Y): HA 4.292 4.292 4.514 -0.222 RESID 362 (Y): CA 59.403 59.403 59.204 0.199 RESID 362 (Y): CB 40.764 40.764 38.451 2.313 RESID 362 (Y): H 7.156 7.156 8.033 -0.877 RESID 363 (G): N 103.160 103.160 103.598 -0.438 RESID 363 (G): CA 43.894 43.894 44.154 -0.260 RESID 363 (G): H 7.473 7.473 7.007 0.466 RESID 364 (D): N 116.898 116.898 119.243 -2.345 RESID 364 (D): HA 4.384 4.384 4.705 -0.321 RESID 364 (D): CA 52.647 52.647 54.884 -2.237 RESID 364 (D): H 8.083 8.083 8.277 -0.194 RESID 366 (Q): N 125.155 125.155 127.289 -2.134 RESID 366 (Q): HA 4.317 4.317 4.416 -0.099 RESID 366 (Q): CA 56.211 56.211 58.864 -2.653 RESID 366 (Q): CB 29.211 29.211 30.010 -0.799 RESID 366 (Q): H 9.638 9.638 8.978 0.660 RESID 367 (R): N 112.164 112.164 114.258 -2.094 RESID 367 (R): HA 5.321 5.321 4.511 0.810 RESID 367 (R): CA 55.519 55.519 55.384 0.135 RESID 367 (R): CB 35.695 35.695 35.008 0.687 RESID 367 (R): H 7.426 7.426 8.048 -0.622 RESID 368 (V): N 119.377 119.377 118.139 1.238 RESID 368 (V): HA 4.888 4.888 4.695 0.193 RESID 368 (V): CA 60.991 60.991 60.894 0.097 RESID 368 (V): CB 37.192 37.192 36.221 0.971 RESID 368 (V): H 8.564 8.564 8.584 -0.020 RESID 369 (K): N 126.587 126.587 122.289 4.298 RESID 369 (K): HA 5.035 5.035 4.808 0.227 RESID 369 (K): CA 54.619 54.619 55.475 -0.856 RESID 369 (K): H 9.065 9.065 8.769 0.296 RESID 370 (I): N 128.806 128.806 123.284 5.522 RESID 370 (I): HA 4.065 4.065 4.298 -0.233 RESID 370 (I): CA 62.798 62.798 59.759 3.039 RESID 370 (I): CB 37.505 37.505 40.605 -3.099 RESID 370 (I): H 8.832 8.832 8.643 0.189 RESID 371 (L): N 127.476 127.476 123.425 4.051 RESID 371 (L): HA 3.937 3.937 4.789 -0.852 RESID 371 (L): CA 55.179 55.179 54.052 1.127 RESID 371 (L): H 8.020 8.020 8.626 -0.606 RESID 376 (D): N 113.413 113.413 117.894 -4.481 RESID 376 (D): HA 4.406 4.406 4.884 -0.478 RESID 376 (D): CA 52.543 52.543 53.922 -1.379 RESID 376 (D): CB 41.506 41.506 42.075 -0.569 RESID 376 (D): H 7.764 7.764 7.807 -0.043 RESID 377 (S): N 114.345 114.345 115.296 -0.951 RESID 377 (S): HA 5.792 5.792 5.172 0.620 RESID 377 (S): CA 57.539 57.539 56.890 0.649 RESID 377 (S): CB 68.010 68.010 67.068 0.942 RESID 377 (S): H 8.378 8.378 8.549 -0.171 RESID 378 (A): N 120.230 120.230 121.135 -0.905 RESID 378 (A): HA 5.170 5.170 4.788 0.382 RESID 378 (A): CA 50.108 50.108 51.550 -1.442 RESID 378 (A): CB 24.307 24.307 21.877 2.430 RESID 378 (A): H 9.189 9.189 8.799 0.390 RESID 379 (L): N 118.025 118.025 119.503 -1.478 RESID 379 (L): HA 5.450 5.450 5.150 0.300 RESID 379 (L): CA 52.336 52.336 54.526 -2.190 RESID 379 (L): CB 44.445 44.445 46.962 -2.517 RESID 379 (L): H 8.859 8.859 8.529 0.330 RESID 380 (I): N 119.985 119.985 123.898 -3.913 RESID 380 (I): HA 4.520 4.520 4.525 -0.005 RESID 380 (I): CA 59.377 59.377 59.233 0.144 RESID 380 (I): CB 40.730 40.730 42.088 -1.358 RESID 380 (I): H 8.842 8.842 8.945 -0.103 RESID 381 (Q): N 126.746 126.746 121.788 4.958 RESID 381 (Q): HA 4.956 4.956 4.816 0.140 RESID 381 (Q): CA 54.377 54.377 54.803 -0.426 RESID 381 (Q): CB 31.211 31.211 31.464 -0.253 RESID 381 (Q): H 8.647 8.647 8.590 0.057 RESID 382 (M): N 124.864 124.864 120.344 4.520 RESID 382 (M): HA 5.228 5.228 4.848 0.380 RESID 382 (M): CA 53.089 53.089 54.328 -1.239 RESID 382 (M): CB 32.829 32.829 37.393 -4.564 RESID 382 (M): H 8.870 8.870 8.596 0.274 RESID 383 (A): N 118.520 118.520 121.581 -3.061 RESID 383 (A): HA 4.004 4.004 4.428 -0.424 RESID 383 (A): CA 55.041 55.041 51.669 3.372 RESID 383 (A): CB 19.855 19.855 19.241 0.614 RESID 383 (A): H 7.535 7.535 8.771 -1.236 RESID 384 (D): N 107.044 107.044 116.611 -9.567 RESID 384 (D): HA 4.441 4.441 4.252 0.189 RESID 384 (D): CA 52.858 52.858 54.669 -1.811 RESID 384 (D): CB 42.160 42.160 38.994 3.166 RESID 384 (D): H 7.049 7.049 7.882 -0.833 RESID 385 (G): N 104.559 104.559 103.660 0.899 RESID 385 (G): CA 45.869 45.869 45.404 0.465 RESID 385 (G): H 8.707 8.707 8.471 0.236 RESID 386 (N): N 121.978 121.978 113.200 8.778 RESID 386 (N): HA 4.459 4.459 4.749 -0.290 RESID 386 (N): CA 55.920 55.920 53.575 2.345 RESID 386 (N): CB 38.034 38.034 39.583 -1.549 RESID 386 (N): H 8.443 8.443 7.789 0.654 RESID 387 (Q): N 119.918 119.918 116.119 3.799 RESID 387 (Q): HA 3.860 3.860 4.529 -0.669 RESID 387 (Q): CA 59.168 59.168 57.628 1.540 RESID 387 (Q): H 8.608 8.608 8.387 0.221 RESID 388 (S): N 111.772 111.772 117.848 -6.076 RESID 388 (S): HA 4.063 4.063 4.422 -0.359 RESID 388 (S): CA 61.598 61.598 61.289 0.309 RESID 388 (S): CB 61.327 61.327 62.762 -1.435 RESID 388 (S): H 7.687 7.687 8.729 -1.042 RESID 389 (Q): N 119.765 119.765 120.114 -0.349 RESID 389 (Q): HA 3.757 3.757 4.193 -0.436 RESID 389 (Q): CA 59.390 59.390 58.740 0.650 RESID 389 (Q): CB 28.239 28.239 27.030 1.209 RESID 389 (Q): H 7.313 7.313 8.669 -1.356 RESID 390 (L): N 119.151 119.151 121.624 -2.473 RESID 390 (L): HA 3.809 3.809 4.130 -0.321 RESID 390 (L): CA 58.206 58.206 57.710 0.496 RESID 390 (L): CB 42.739 42.739 41.016 1.723 RESID 390 (L): H 7.873 7.873 8.102 -0.229 RESID 391 (A): N 117.955 117.955 121.457 -3.502 RESID 391 (A): HA 3.488 3.488 4.150 -0.662 RESID 391 (A): CA 55.101 55.101 55.327 -0.226 RESID 391 (A): CB 18.596 18.596 18.390 0.206 RESID 391 (A): H 8.126 8.126 8.412 -0.286 RESID 392 (M): N 115.175 115.175 119.576 -4.401 RESID 392 (M): HA 3.607 3.607 4.187 -0.580 RESID 392 (M): CA 60.013 60.013 58.196 1.817 RESID 392 (M): CB 33.087 33.087 31.958 1.129 RESID 392 (M): H 8.004 8.004 8.055 -0.051 RESID 393 (N): N 114.643 114.643 116.648 -2.005 RESID 393 (N): HA 4.147 4.147 4.459 -0.312 RESID 393 (N): CA 55.844 55.844 56.122 -0.278 RESID 393 (N): CB 38.108 38.108 38.755 -0.647 RESID 393 (N): H 8.059 8.059 8.218 -0.159 RESID 394 (H): N 113.378 113.378 116.897 -3.519 RESID 394 (H): HA 4.569 4.569 4.504 0.065 RESID 394 (H): CA 57.436 57.436 58.522 -1.086 RESID 394 (H): CB 31.380 31.380 30.636 0.744 RESID 394 (H): H 7.410 7.410 8.236 -0.826 RESID 395 (L): N 113.636 113.636 117.065 -3.429 RESID 395 (L): HA 4.311 4.311 4.322 -0.011 RESID 395 (L): CA 54.959 54.959 55.024 -0.065 RESID 395 (L): CB 42.445 42.445 42.269 0.176 RESID 395 (L): H 7.928 7.928 8.084 -0.156 RESID 396 (N): N 114.468 114.468 119.606 -5.138 RESID 396 (N): HA 4.192 4.192 4.711 -0.519 RESID 396 (N): CA 56.494 56.494 54.746 1.748 RESID 396 (N): CB 39.606 39.606 39.101 0.505 RESID 396 (N): H 7.337 7.337 8.007 -0.670 RESID 397 (G): N 113.631 113.631 105.213 8.418 RESID 397 (G): CA 45.912 45.912 45.265 0.647 RESID 397 (G): H 8.691 8.691 7.600 1.091 RESID 398 (Q): N 116.743 116.743 118.862 -2.119 RESID 398 (Q): HA 4.304 4.304 4.290 0.014 RESID 398 (Q): CA 53.727 53.727 54.875 -1.148 RESID 398 (Q): CB 27.520 27.520 29.909 -2.389 RESID 398 (Q): H 7.289 7.289 7.991 -0.702 RESID 399 (K): N 118.871 118.871 119.729 -0.858 RESID 399 (K): HA 4.893 4.893 4.298 0.595 RESID 399 (K): CA 55.338 55.338 57.096 -1.758 RESID 399 (K): CB 34.045 34.045 31.376 2.669 RESID 399 (K): H 8.548 8.548 8.121 0.427 RESID 400 (M): N 121.680 121.680 114.386 7.294 RESID 400 (M): HA 4.283 4.283 4.426 -0.143 RESID 400 (M): CA 54.234 54.234 55.972 -1.738 RESID 400 (M): CB 34.079 34.079 31.665 2.414 RESID 400 (M): H 8.832 8.832 8.437 0.395 RESID 401 (Y): N 129.838 129.838 116.757 13.081 RESID 401 (Y): HA 4.367 4.367 4.610 -0.243 RESID 401 (Y): CA 58.517 58.517 59.124 -0.607 RESID 401 (Y): CB 36.199 36.199 40.422 -4.223 RESID 401 (Y): H 10.355 10.355 8.139 2.216 RESID 402 (G): N 102.206 102.206 106.165 -3.959 RESID 402 (G): CA 45.793 45.793 45.081 0.712 RESID 402 (G): H 9.111 9.111 8.253 0.858 RESID 403 (K): N 119.554 119.554 117.511 2.043 RESID 403 (K): HA 4.534 4.534 4.596 -0.062 RESID 403 (K): CA 53.944 53.944 54.925 -0.981 RESID 403 (K): CB 35.262 35.262 34.710 0.552 RESID 403 (K): H 7.511 7.511 7.570 -0.059 RESID 404 (I): N 120.369 120.369 122.127 -1.758 RESID 404 (I): HA 4.028 4.028 3.979 0.049 RESID 404 (I): CA 60.763 60.763 61.122 -0.359 RESID 404 (I): CB 36.887 36.887 37.265 -0.378 RESID 404 (I): H 8.337 8.337 8.892 -0.555 RESID 405 (I): N 125.586 125.586 120.220 5.366 RESID 405 (I): CB 39.713 39.713 36.798 2.915 RESID 405 (I): H 8.724 8.724 7.469 1.255 RESID 406 (R): N 121.668 121.668 124.006 -2.338 RESID 406 (R): HA 5.055 5.055 4.515 0.540 RESID 406 (R): CA 53.736 53.736 56.374 -2.638 RESID 406 (R): CB 31.596 31.596 31.198 0.398 RESID 406 (R): H 8.154 8.154 7.895 0.259 RESID 407 (V): N 124.189 124.189 124.394 -0.205 RESID 407 (V): HA 4.992 4.992 4.923 0.069 RESID 407 (V): CA 61.249 61.249 61.186 0.063 RESID 407 (V): CB 34.454 34.454 36.395 -1.942 RESID 407 (V): H 8.915 8.915 8.230 0.685 RESID 408 (T): N 117.424 117.424 114.542 2.882 RESID 408 (T): HA 4.719 4.719 4.623 0.096 RESID 408 (T): CA 59.339 59.339 60.178 -0.839 RESID 408 (T): CB 71.919 71.919 71.744 0.175 RESID 408 (T): H 8.883 8.883 8.986 -0.103 RESID 409 (L): N 120.939 120.939 123.073 -2.134 RESID 409 (L): HA 4.427 4.427 4.271 0.156 RESID 409 (L): CA 55.004 55.004 55.160 -0.156 RESID 409 (L): CB 42.524 42.524 42.454 0.070 RESID 409 (L): H 8.268 8.268 8.654 -0.386 RESID 410 (S): N 118.432 118.432 116.580 1.852 RESID 410 (S): HA 4.305 4.305 4.823 -0.518 RESID 410 (S): CA 57.162 57.162 56.890 0.272 RESID 410 (S): CB 64.100 64.100 64.344 -0.244 RESID 410 (S): H 8.428 8.428 8.360 0.068 RESID 414 (T): N 108.862 108.862 110.704 -1.842 RESID 414 (T): HA 4.136 4.136 4.580 -0.444 RESID 414 (T): CA 59.816 59.816 60.541 -0.725 RESID 414 (T): CB 70.800 70.800 70.878 -0.078 RESID 414 (T): H 7.507 7.507 8.129 -0.622 RESID 415 (V): N 121.621 121.621 117.110 4.511 RESID 415 (V): HA 3.822 3.822 4.338 -0.516 RESID 415 (V): CA 61.506 61.506 60.604 0.902 RESID 415 (V): CB 32.010 32.010 34.659 -2.649 RESID 415 (V): H 8.146 8.146 7.998 0.148 RESID 416 (Q): N 125.218 125.218 118.418 6.800 RESID 416 (Q): HA 4.094 4.094 4.383 -0.289 RESID 416 (Q): CA 55.773 55.773 56.082 -0.309 RESID 416 (Q): CB 29.525 29.525 28.824 0.701 RESID 416 (Q): H 8.330 8.330 8.326 0.004 RESID 417 (L): N 123.766 123.766 120.411 3.355 RESID 417 (L): HA 4.438 4.438 4.112 0.326 RESID 417 (L): CA 52.059 52.059 54.546 -2.487 RESID 417 (L): CB 40.725 40.725 40.358 0.367 RESID 417 (L): H 8.331 8.331 8.123 0.208 RESID 418 (P): HA 4.320 4.320 4.369 -0.049 RESID 418 (P): CA 62.898 62.898 63.416 -0.518 RESID 418 (P): CB 31.775 31.775 31.973 -0.198 RESID 419 (R): N 120.079 120.079 119.793 0.286 RESID 419 (R): HA 4.143 4.143 4.287 -0.144 RESID 419 (R): CA 56.001 56.001 55.162 0.839 RESID 419 (R): CB 30.528 30.528 30.623 -0.096 RESID 419 (R): H 8.312 8.312 7.899 0.413 RESID 420 (E): N 120.304 120.304 119.150 1.154 RESID 420 (E): HA 4.044 4.044 4.110 -0.066 RESID 420 (E): CA 57.510 57.510 58.491 -0.981 RESID 420 (E): CB 29.326 29.326 29.341 -0.015 RESID 420 (E): H 8.373 8.373 8.676 -0.303 RESID 421 (G): N 110.113 110.113 104.937 5.176 RESID 421 (G): CA 45.492 45.492 44.725 0.767 RESID 421 (G): H 8.435 8.435 8.049 0.386 RESID 422 (L): N 120.215 120.215 120.229 -0.014 RESID 422 (L): HA 4.328 4.328 5.016 -0.688 RESID 422 (L): CA 54.684 54.684 54.641 0.043 RESID 422 (L): CB 42.529 42.529 43.471 -0.942 RESID 422 (L): H 7.790 7.790 7.831 -0.041 RESID 423 (D): N 119.671 119.671 118.977 0.694 RESID 423 (D): HA 4.522 4.522 4.312 0.210 RESID 423 (D): CA 53.814 53.814 55.612 -1.798 RESID 423 (D): CB 41.016 41.016 40.398 0.618 RESID 423 (D): H 8.245 8.245 8.467 -0.222 RESID 424 (D): N 120.793 120.793 113.908 6.885 RESID 424 (D): HA 4.445 4.445 4.250 0.195 RESID 424 (D): CA 54.392 54.392 55.587 -1.195 RESID 424 (D): CB 40.887 40.887 40.446 0.442 RESID 424 (D): H 8.216 8.216 8.503 -0.287 RESID 425 (Q): N 117.191 117.191 116.897 0.294 RESID 425 (Q): HA 4.105 4.105 4.552 -0.447 RESID 425 (Q): CA 56.115 56.115 56.466 -0.351 RESID 425 (Q): CB 27.199 27.199 31.540 -4.341 RESID 425 (Q): H 8.380 8.380 8.277 0.103 RESID 426 (G): N 106.974 106.974 109.186 -2.212 RESID 426 (G): CA 45.359 45.359 45.368 -0.009 RESID 426 (G): H 8.240 8.240 8.283 -0.043 RESID 427 (L): N 119.079 119.079 119.822 -0.743 RESID 427 (L): HA 4.296 4.296 4.563 -0.267 RESID 427 (L): CA 55.145 55.145 55.008 0.137 RESID 427 (L): CB 42.185 42.185 40.413 1.772 RESID 427 (L): H 7.842 7.842 8.184 -0.342 RESID 428 (T): N 114.326 114.326 110.297 4.029 RESID 428 (T): HA 5.180 5.180 4.513 0.667 RESID 428 (T): CA 60.733 60.733 60.616 0.117 RESID 428 (T): CB 69.920 69.920 71.734 -1.814 RESID 428 (T): H 8.031 8.031 7.385 0.646 RESID 429 (K): N 122.898 122.898 121.187 1.711 RESID 429 (K): HA 4.257 4.257 4.541 -0.284 RESID 429 (K): CA 54.434 54.434 55.770 -1.335 RESID 429 (K): CB 36.499 36.499 33.842 2.657 RESID 429 (K): H 8.787 8.787 8.749 0.038 RESID 430 (D): N 123.273 123.273 125.172 -1.899 RESID 430 (D): HA 4.745 4.745 4.614 0.131 RESID 430 (D): CA 53.195 53.195 52.716 0.479 RESID 430 (D): CB 43.175 43.175 39.911 3.264 RESID 430 (D): H 8.327 8.327 8.885 -0.558 RESID 431 (F): N 123.916 123.916 119.602 4.314 RESID 431 (F): HA 4.518 4.518 4.256 0.262 RESID 431 (F): CA 57.200 57.200 56.612 0.588 RESID 431 (F): CB 40.944 40.944 36.800 4.144 RESID 431 (F): H 8.723 8.723 7.981 0.742 RESID 432 (G): N 108.085 108.085 108.915 -0.830 RESID 432 (G): CA 47.309 47.309 46.771 0.538 RESID 432 (G): H 8.741 8.741 8.487 0.254 RESID 433 (N): N 117.492 117.492 118.360 -0.868 RESID 433 (N): HA 4.772 4.772 4.559 0.213 RESID 433 (N): CA 53.187 53.187 53.913 -0.726 RESID 433 (N): CB 38.024 38.024 38.586 -0.562 RESID 433 (N): H 8.907 8.907 7.878 1.029 RESID 434 (S): N 113.570 113.570 113.970 -0.400 RESID 434 (S): HA 4.336 4.336 4.574 -0.238 RESID 434 (S): CA 56.275 56.275 59.550 -3.275 RESID 434 (S): CB 63.723 63.723 61.654 2.069 RESID 434 (S): H 7.217 7.217 8.349 -1.132 RESID 435 (P): HA 4.505 4.505 4.475 0.030 RESID 435 (P): CA 63.360 63.360 64.389 -1.029 RESID 436 (L): N 116.190 116.190 110.188 6.002 RESID 436 (L): HA 4.223 4.223 5.317 -1.094 RESID 436 (L): CA 54.521 54.521 53.995 0.526 RESID 436 (L): CB 41.964 41.964 42.474 -0.510 RESID 436 (L): H 8.180 8.180 7.703 0.477 RESID 437 (H): N 120.084 120.084 119.775 0.309 RESID 437 (H): HA 4.408 4.408 4.920 -0.512 RESID 437 (H): CA 56.135 56.135 57.682 -1.547 RESID 437 (H): CB 31.500 31.500 33.451 -1.951 RESID 437 (H): H 7.079 7.079 8.157 -1.078 RESID 438 (R): N 123.100 123.100 120.457 2.643 RESID 438 (R): H 9.419 9.419 8.412 1.007 RESID 439 (F): N 118.182 118.182 118.105 0.077 RESID 439 (F): HA 4.327 4.327 4.346 -0.019 RESID 439 (F): CA 58.654 58.654 60.112 -1.458 RESID 439 (F): CB 37.270 37.270 39.367 -2.096 RESID 439 (F): H 9.546 9.546 8.845 0.701 RESID 443 (G): N 108.659 108.659 106.959 1.700 RESID 443 (G): CA 44.948 44.948 44.770 0.178 RESID 443 (G): H 8.487 8.487 7.544 0.943 RESID 449 (N): N 117.354 117.354 119.322 -1.968 RESID 449 (N): H 7.701 7.701 8.006 -0.305 RESID 450 (I): N 119.490 119.490 112.955 6.535 RESID 450 (I): HA 3.925 3.925 3.640 0.285 RESID 450 (I): CA 60.361 60.361 62.693 -2.332 RESID 450 (I): CB 37.986 37.986 37.478 0.508 RESID 450 (I): H 7.248 7.248 8.040 -0.792 RESID 451 (F): N 124.548 124.548 118.966 5.582 RESID 451 (F): CB 40.010 40.010 41.009 -0.999 RESID 451 (F): H 7.718 7.718 8.270 -0.552 RESID 453 (P): HA 1.450 1.450 2.347 -0.897 RESID 453 (P): CA 62.380 62.380 61.750 0.630 RESID 454 (S): N 116.618 116.618 116.974 -0.356 RESID 454 (S): HA 4.415 4.415 4.496 -0.081 RESID 454 (S): CA 55.657 55.657 57.663 -2.006 RESID 454 (S): CB 65.778 65.778 65.701 0.077 RESID 454 (S): H 6.517 6.517 7.459 -0.942 RESID 455 (A): N 119.555 119.555 123.090 -3.535 RESID 455 (A): HA 4.016 4.016 4.399 -0.383 RESID 455 (A): CA 53.527 53.527 53.637 -0.110 RESID 455 (A): CB 18.032 18.032 19.400 -1.368 RESID 455 (A): H 8.333 8.333 8.659 -0.326 RESID 456 (T): N 111.646 111.646 114.127 -2.481 RESID 456 (T): HA 4.432 4.432 5.038 -0.606 RESID 456 (T): CA 62.792 62.792 62.254 0.538 RESID 456 (T): CB 68.470 68.470 71.256 -2.786 RESID 456 (T): H 8.004 8.004 7.519 0.485 RESID 457 (L): N 126.262 126.262 124.593 1.669 RESID 457 (L): HA 4.840 4.840 4.844 -0.004 RESID 457 (L): CA 52.152 52.152 54.181 -2.029 RESID 457 (L): CB 44.472 44.472 42.990 1.482 RESID 457 (L): H 9.281 9.281 9.283 -0.002 RESID 458 (H): N 120.612 120.612 124.334 -3.722 RESID 458 (H): HA 4.827 4.827 4.808 0.019 RESID 458 (H): CA 55.127 55.127 57.209 -2.082 RESID 458 (H): CB 33.200 33.200 32.193 1.007 RESID 458 (H): H 8.883 8.883 9.110 -0.227 RESID 459 (L): N 128.382 128.382 119.395 8.987 RESID 459 (L): HA 5.262 5.262 4.802 0.460 RESID 459 (L): CA 53.173 53.173 53.864 -0.691 RESID 459 (L): CB 43.880 43.880 45.591 -1.711 RESID 459 (L): H 9.093 9.093 8.679 0.414 RESID 460 (S): N 112.154 112.154 114.307 -2.153 RESID 460 (S): HA 5.261 5.261 4.966 0.295 RESID 460 (S): CA 57.334 57.334 57.890 -0.556 RESID 460 (S): CB 65.964 65.964 64.554 1.410 RESID 460 (S): H 8.927 8.927 8.512 0.415 RESID 461 (N): N 116.860 116.860 120.172 -3.312 RESID 461 (N): HA 4.381 4.381 4.476 -0.095 RESID 461 (N): CA 53.424 53.424 53.425 -0.001 RESID 461 (N): CB 38.181 38.181 38.969 -0.788 RESID 461 (N): H 8.408 8.408 8.997 -0.589 RESID 462 (I): N 117.706 117.706 120.105 -2.399 RESID 462 (I): HA 4.340 4.340 4.092 0.248 RESID 462 (I): CA 58.677 58.677 60.895 -2.218 RESID 462 (I): CB 38.264 38.264 37.324 0.940 RESID 462 (I): H 7.856 7.856 7.436 0.420 RESID 464 (P): HA 4.228 4.228 4.409 -0.181 RESID 464 (P): CA 64.305 64.305 64.685 -0.380 RESID 464 (P): CB 31.721 31.721 31.962 -0.241 RESID 465 (S): N 108.155 108.155 113.597 -5.442 RESID 465 (S): HA 4.122 4.122 4.494 -0.372 RESID 465 (S): CA 58.395 58.395 58.299 0.096 RESID 465 (S): CB 62.901 62.901 63.575 -0.674 RESID 465 (S): H 7.342 7.342 8.229 -0.887 RESID 466 (V): N 122.606 122.606 120.200 2.406 RESID 466 (V): HA 4.004 4.004 4.122 -0.118 RESID 466 (V): CA 62.816 62.816 61.958 0.858 RESID 466 (V): CB 32.613 32.613 34.354 -1.741 RESID 466 (V): H 7.291 7.291 7.155 0.136 RESID 467 (A): N 128.651 128.651 128.864 -0.213 RESID 467 (A): HA 4.765 4.765 4.694 0.071 RESID 467 (A): CA 49.998 49.998 51.031 -1.033 RESID 467 (A): CB 21.435 21.435 20.905 0.530 RESID 467 (A): H 8.832 8.832 7.741 1.091 RESID 468 (E): N 121.861 121.861 119.417 2.444 RESID 468 (E): HA 2.942 2.942 3.769 -0.827 RESID 468 (E): CA 59.835 59.835 59.364 0.471 RESID 468 (E): CB 28.137 28.137 29.198 -1.061 RESID 468 (E): H 9.085 9.085 8.934 0.151 RESID 469 (E): N 115.238 115.238 116.016 -0.778 RESID 469 (E): HA 3.636 3.636 4.131 -0.495 RESID 469 (E): CA 59.975 59.975 58.149 1.826 RESID 469 (E): CB 28.975 28.975 28.980 -0.005 RESID 469 (E): H 9.127 9.127 8.591 0.536 RESID 470 (D): N 116.539 116.539 117.706 -1.167 RESID 470 (D): HA 4.279 4.279 4.796 -0.517 RESID 470 (D): CA 57.178 57.178 55.243 1.935 RESID 470 (D): CB 41.111 41.111 44.288 -3.176 RESID 470 (D): H 6.845 6.845 7.759 -0.914 RESID 471 (L): N 118.706 118.706 122.459 -3.753 RESID 471 (L): HA 3.995 3.995 3.882 0.113 RESID 471 (L): CA 57.592 57.592 58.344 -0.752 RESID 471 (L): H 7.174 7.174 8.646 -1.472 RESID 472 (R): N 117.480 117.480 117.802 -0.322 RESID 472 (R): HA 3.602 3.602 4.460 -0.858 RESID 472 (R): CA 61.081 61.081 59.422 1.659 RESID 472 (R): CB 29.813 29.813 28.761 1.052 RESID 472 (R): H 8.427 8.427 8.256 0.171 RESID 473 (T): N 114.788 114.788 116.192 -1.404 RESID 473 (T): HA 3.762 3.762 4.058 -0.296 RESID 473 (T): CA 66.512 66.512 65.469 1.043 RESID 473 (T): CB 68.939 68.939 68.502 0.437 RESID 473 (T): H 7.781 7.781 7.573 0.208 RESID 474 (L): N 120.563 120.563 121.180 -0.617 RESID 474 (L): HA 3.768 3.768 4.004 -0.236 RESID 474 (L): CA 58.275 58.275 58.287 -0.012 RESID 474 (L): CB 42.664 42.664 41.504 1.160 RESID 474 (L): H 7.467 7.467 7.741 -0.274 RESID 475 (F): N 114.134 114.134 117.966 -3.832 RESID 475 (F): HA 3.770 3.770 4.457 -0.687 RESID 475 (F): CA 61.618 61.618 58.778 2.840 RESID 475 (F): CB 38.122 38.122 38.085 0.037 RESID 475 (F): H 7.983 7.983 8.764 -0.781 RESID 476 (A): N 125.602 125.602 120.540 5.062 RESID 476 (A): HA 4.301 4.301 3.442 0.859 RESID 476 (A): CA 54.154 54.154 52.961 1.193 RESID 476 (A): CB 18.030 18.030 18.011 0.019 RESID 476 (A): H 8.591 8.591 7.634 0.957 RESID 477 (N): N 115.515 115.515 112.698 2.817 RESID 477 (N): HA 4.533 4.533 4.778 -0.245 RESID 477 (N): CA 54.536 54.536 52.926 1.610 RESID 477 (N): CB 37.899 37.899 39.712 -1.813 RESID 477 (N): H 7.942 7.942 7.812 0.130 RESID 478 (T): N 107.903 107.903 113.020 -5.117 RESID 478 (T): HA 4.315 4.315 4.321 -0.006 RESID 478 (T): CA 63.079 63.079 64.314 -1.235 RESID 478 (T): CB 71.023 71.023 69.451 1.573 RESID 478 (T): H 7.250 7.250 7.422 -0.172 RESID 479 (G): N 107.479 107.479 108.240 -0.761 RESID 479 (G): CA 44.851 44.851 44.852 -0.001 RESID 479 (G): H 7.945 7.945 7.827 0.118 RESID 480 (G): N 105.949 105.949 109.352 -3.403 RESID 480 (G): CA 43.583 43.583 44.293 -0.710 RESID 480 (G): H 6.830 6.830 7.593 -0.763 RESID 481 (T): N 115.776 115.776 113.023 2.753 RESID 481 (T): HA 4.343 4.343 4.845 -0.502 RESID 481 (T): CA 62.206 62.206 62.855 -0.649 RESID 481 (T): CB 70.754 70.754 68.835 1.919 RESID 481 (T): H 9.195 9.195 8.485 0.710 RESID 482 (V): N 124.673 124.673 121.416 3.257 RESID 482 (V): HA 4.118 4.118 4.300 -0.182 RESID 482 (V): CA 62.500 62.500 61.848 0.652 RESID 482 (V): CB 30.909 30.909 33.660 -2.751 RESID 482 (V): H 8.598 8.598 7.658 0.940 RESID 483 (K): N 127.687 127.687 119.517 8.170 RESID 483 (K): HA 4.153 4.153 3.886 0.267 RESID 483 (K): CA 55.958 55.958 57.164 -1.206 RESID 483 (K): CB 33.242 33.242 29.980 3.262 RESID 483 (K): H 9.126 9.126 7.975 1.151 RESID 484 (A): N 117.315 117.315 121.301 -3.986 RESID 484 (A): HA 4.422 4.422 4.111 0.311 RESID 484 (A): CA 52.026 52.026 52.917 -0.891 RESID 484 (A): CB 22.169 22.169 19.600 2.569 RESID 484 (A): H 7.659 7.659 7.534 0.125 RESID 485 (F): N 120.002 120.002 124.812 -4.810 RESID 485 (F): HA 4.735 4.735 5.594 -0.859 RESID 485 (F): CA 57.371 57.371 56.370 1.001 RESID 485 (F): CB 43.341 43.341 41.899 1.442 RESID 485 (F): H 8.343 8.343 8.394 -0.051 RESID 486 (K): N 126.958 126.958 128.123 -1.165 RESID 486 (K): HA 4.146 4.146 4.180 -0.034 RESID 486 (K): CA 56.021 56.021 53.901 2.120 RESID 486 (K): CB 36.627 36.627 35.877 0.750 RESID 486 (K): H 7.970 7.970 8.820 -0.850 RESID 487 (F): N 125.035 125.035 118.925 6.110 RESID 487 (F): HA 4.473 4.473 5.001 -0.528 RESID 487 (F): CA 59.255 59.255 54.752 4.503 RESID 487 (F): CB 40.457 40.457 40.678 -0.221 RESID 487 (F): H 8.775 8.775 7.209 1.566 RESID 492 (K): N 114.927 114.927 121.733 -6.806 RESID 492 (K): CB 32.956 32.956 29.924 3.032 RESID 492 (K): H 8.096 8.096 8.546 -0.450 RESID 493 (M): N 112.539 112.539 114.238 -1.699 RESID 493 (M): HA 5.230 5.230 4.681 0.549 RESID 493 (M): CA 53.413 53.413 54.503 -1.090 RESID 493 (M): CB 32.195 32.195 36.424 -4.229 RESID 493 (M): H 7.738 7.738 7.650 0.088 RESID 494 (A): N 119.907 119.907 121.240 -1.333 RESID 494 (A): CB 24.557 24.557 22.733 1.824 RESID 494 (A): H 8.758 8.758 8.563 0.195 RESID 495 (L): N 118.547 118.547 115.789 2.758 RESID 495 (L): HA 4.430 4.430 5.391 -0.961 RESID 495 (L): CA 55.205 55.205 53.636 1.569 RESID 495 (L): CB 45.542 45.542 45.682 -0.140 RESID 495 (L): H 8.263 8.263 8.607 -0.344 RESID 496 (L): N 120.496 120.496 119.768 0.728 RESID 496 (L): HA 5.089 5.089 5.445 -0.356 RESID 496 (L): CA 52.949 52.949 53.855 -0.906 RESID 496 (L): CB 45.607 45.607 46.096 -0.489 RESID 496 (L): H 8.391 8.391 8.881 -0.490 RESID 497 (Q): N 127.280 127.280 120.720 6.560 RESID 497 (Q): HA 5.087 5.087 5.039 0.048 RESID 497 (Q): CA 54.147 54.147 54.485 -0.338 RESID 497 (Q): CB 32.584 32.584 31.841 0.743 RESID 497 (Q): H 8.728 8.728 8.415 0.313 RESID 498 (M): N 124.717 124.717 123.259 1.458 RESID 498 (M): HA 5.665 5.665 4.557 1.108 RESID 498 (M): CA 52.930 52.930 54.520 -1.591 RESID 498 (M): CB 31.133 31.133 33.751 -2.618 RESID 498 (M): H 8.678 8.678 8.340 0.338 RESID 499 (A): N 118.759 118.759 122.643 -3.884 RESID 499 (A): HA 3.912 3.912 4.301 -0.389 RESID 499 (A): CA 55.801 55.801 53.553 2.248 RESID 499 (A): CB 19.594 19.594 19.646 -0.052 RESID 499 (A): H 8.139 8.139 8.797 -0.658 RESID 500 (T): N 99.768 99.768 108.620 -8.852 RESID 500 (T): HA 4.722 4.722 4.528 0.194 RESID 500 (T): CA 58.087 58.087 59.687 -1.600 RESID 500 (T): H 6.939 6.939 7.375 -0.436 RESID 501 (V): N 121.001 121.001 123.091 -2.090 RESID 501 (V): HA 3.372 3.372 3.788 -0.416 RESID 501 (V): CA 66.115 66.115 66.062 0.053 RESID 501 (V): CB 31.556 31.556 32.029 -0.473 RESID 501 (V): H 8.712 8.712 8.710 0.002 RESID 502 (E): N 118.994 118.994 119.972 -0.978 RESID 502 (E): HA 3.891 3.891 4.167 -0.276 RESID 502 (E): CA 61.141 61.141 59.577 1.564 RESID 502 (E): CB 29.023 29.023 28.880 0.143 RESID 502 (E): H 8.602 8.602 8.260 0.342 RESID 503 (E): N 118.481 118.481 119.997 -1.516 RESID 503 (E): HA 3.936 3.936 4.188 -0.252 RESID 503 (E): CA 58.747 58.747 58.855 -0.108 RESID 503 (E): CB 28.055 28.055 29.281 -1.226 RESID 503 (E): H 7.921 7.921 8.736 -0.815 RESID 504 (A): N 124.527 124.527 124.046 0.481 RESID 504 (A): HA 4.186 4.186 4.160 0.026 RESID 504 (A): CA 55.880 55.880 55.548 0.332 RESID 504 (A): CB 19.569 19.569 18.598 0.971 RESID 504 (A): H 7.828 7.828 8.260 -0.432 RESID 505 (I): N 117.570 117.570 119.585 -2.015 RESID 505 (I): HA 3.593 3.593 3.986 -0.393 RESID 505 (I): CA 66.680 66.680 65.198 1.482 RESID 505 (I): CB 38.715 38.715 38.161 0.554 RESID 505 (I): H 8.648 8.648 8.784 -0.136 RESID 506 (Q): N 115.758 115.758 119.198 -3.440 RESID 506 (Q): HA 3.696 3.696 4.172 -0.476 RESID 506 (Q): CA 58.302 58.302 58.330 -0.028 RESID 506 (Q): CB 28.270 28.270 28.256 0.014 RESID 506 (Q): H 7.389 7.389 8.314 -0.925 RESID 507 (A): N 117.991 117.991 123.634 -5.643 RESID 507 (A): HA 3.925 3.925 4.172 -0.247 RESID 507 (A): CA 55.336 55.336 55.409 -0.073 RESID 507 (A): CB 18.673 18.673 18.769 -0.096 RESID 507 (A): H 8.046 8.046 8.214 -0.168 RESID 508 (L): N 119.278 119.278 117.569 1.709 RESID 508 (L): HA 3.592 3.592 4.161 -0.569 RESID 508 (L): CA 60.597 60.597 57.484 3.113 RESID 508 (L): CB 42.028 42.028 40.553 1.475 RESID 508 (L): H 8.303 8.303 8.410 -0.107 RESID 509 (I): N 116.682 116.682 121.192 -4.510 RESID 509 (I): HA 3.397 3.397 3.723 -0.326 RESID 509 (I): CA 66.254 66.254 66.039 0.215 RESID 509 (I): CB 38.282 38.282 37.889 0.393 RESID 509 (I): H 7.923 7.923 8.244 -0.321 RESID 510 (D): N 116.726 116.726 119.767 -3.041 RESID 510 (D): HA 4.517 4.517 4.516 0.001 RESID 510 (D): CA 57.409 57.409 56.877 0.532 RESID 510 (D): CB 41.673 41.673 41.467 0.206 RESID 510 (D): H 7.985 7.985 7.968 0.017 RESID 511 (L): N 115.930 115.930 117.346 -1.416 RESID 511 (L): HA 4.516 4.516 4.659 -0.143 RESID 511 (L): CA 54.594 54.594 54.498 0.096 RESID 511 (L): CB 42.305 42.305 42.016 0.289 RESID 511 (L): H 8.486 8.486 8.051 0.435 RESID 512 (H): N 120.091 120.091 119.977 0.114 RESID 512 (H): HA 4.333 4.333 3.881 0.452 RESID 512 (H): CA 60.213 60.213 59.430 0.783 RESID 512 (H): CB 30.717 30.717 29.896 0.820 RESID 512 (H): H 8.426 8.426 7.815 0.611 RESID 513 (N): N 123.067 123.067 114.190 8.877 RESID 513 (N): HA 4.058 4.058 4.675 -0.617 RESID 513 (N): CA 55.184 55.184 52.744 2.440 RESID 513 (N): CB 39.154 39.154 39.055 0.099 RESID 513 (N): H 8.513 8.513 7.989 0.524 RESID 514 (Y): N 122.626 122.626 122.179 0.447 RESID 514 (Y): HA 3.901 3.901 4.654 -0.753 RESID 514 (Y): CA 60.423 60.423 56.757 3.666 RESID 514 (Y): CB 40.096 40.096 38.396 1.700 RESID 514 (Y): H 8.179 8.179 7.680 0.499 RESID 515 (N): N 124.311 124.311 119.509 4.802 RESID 515 (N): HA 3.976 3.976 4.806 -0.830 RESID 515 (N): CA 53.133 53.133 53.254 -0.121 RESID 515 (N): CB 36.664 36.664 40.245 -3.581 RESID 515 (N): H 7.942 7.942 8.580 -0.638 RESID 516 (L): N 126.151 126.151 118.638 7.513 RESID 516 (L): HA 4.292 4.292 4.103 0.189 RESID 516 (L): CA 54.941 54.941 55.211 -0.270 RESID 516 (L): CB 42.681 42.681 39.116 3.565 RESID 516 (L): H 8.227 8.227 8.425 -0.198 RESID 517 (G): N 106.864 106.864 104.759 2.105 RESID 517 (G): CA 44.123 44.123 44.449 -0.326 RESID 517 (G): H 7.724 7.724 7.705 0.019 RESID 518 (E): N 116.706 116.706 119.776 -3.070 RESID 518 (E): HA 3.790 3.790 4.207 -0.417 RESID 518 (E): CA 57.430 57.430 58.417 -0.987 RESID 518 (E): CB 27.806 27.806 29.202 -1.396 RESID 518 (E): H 8.788 8.788 8.809 -0.021 RESID 519 (N): N 112.693 112.693 114.288 -1.595 RESID 519 (N): HA 4.070 4.070 4.864 -0.794 RESID 519 (N): CA 54.406 54.406 52.907 1.500 RESID 519 (N): CB 37.807 37.807 39.895 -2.087 RESID 519 (N): H 8.747 8.747 7.952 0.795 RESID 520 (H): N 117.678 117.678 115.881 1.797 RESID 520 (H): HA 4.512 4.512 4.268 0.244 RESID 520 (H): CA 55.764 55.764 57.207 -1.443 RESID 520 (H): CB 28.746 28.746 26.764 1.982 RESID 520 (H): H 7.777 7.777 7.771 0.006 RESID 521 (H): N 120.985 120.985 113.912 7.073 RESID 521 (H): HA 4.838 4.838 4.059 0.779 RESID 521 (H): CA 54.557 54.557 55.935 -1.378 RESID 521 (H): CB 28.853 28.853 28.766 0.087 RESID 521 (H): H 8.348 8.348 7.946 0.402 RESID 522 (L): HA 4.215 4.215 3.902 0.313 RESID 522 (L): CA 55.175 55.175 57.531 -2.356 RESID 522 (L): CB 43.513 43.513 42.341 1.172 RESID 523 (R): N 125.142 125.142 110.500 14.642 RESID 523 (R): HA 5.185 5.185 4.421 0.764 RESID 523 (R): CA 54.569 54.569 54.992 -0.423 RESID 523 (R): CB 31.066 31.066 32.235 -1.169 RESID 523 (R): H 8.390 8.390 7.819 0.571 RESID 524 (V): N 126.763 126.763 118.419 8.344 RESID 524 (V): HA 4.959 4.959 5.034 -0.075 RESID 524 (V): CA 61.518 61.518 61.065 0.453 RESID 524 (V): CB 34.226 34.226 34.886 -0.660 RESID 524 (V): H 10.635 10.635 7.925 2.710 RESID 525 (S): N 121.217 121.217 117.998 3.219 RESID 525 (S): HA 4.280 4.280 4.377 -0.097 RESID 525 (S): CA 56.945 56.945 56.646 0.299 RESID 525 (S): CB 65.588 65.588 65.157 0.431 RESID 525 (S): H 8.981 8.981 8.942 0.039 RESID 526 (F): N 118.805 118.805 118.221 0.584 RESID 526 (F): HA 4.909 4.909 5.215 -0.306 RESID 526 (F): CA 58.345 58.345 58.064 0.281 RESID 526 (F): CB 39.681 39.681 40.177 -0.496 RESID 526 (F): H 7.861 7.861 8.218 -0.357 RESID 527 (S): N 111.583 111.583 114.815 -3.232 RESID 527 (S): HA 4.308 4.308 4.693 -0.385 RESID 527 (S): CA 56.622 56.622 56.753 -0.131 RESID 527 (S): CB 64.804 64.804 65.360 -0.556 RESID 527 (S): H 8.308 8.308 8.343 -0.035 RESID 528 (K): N 125.762 125.762 121.882 3.880 RESID 528 (K): HA 3.935 3.935 4.302 -0.367 RESID 528 (K): CA 56.234 56.234 56.866 -0.632 RESID 528 (K): CB 32.598 32.598 32.573 0.025 RESID 528 (K): H 7.676 7.676 8.462 -0.786 RESID 529 (S): N 115.630 115.630 114.809 0.821 RESID 529 (S): HA 4.356 4.356 4.423 -0.067 RESID 529 (S): CA 58.359 58.359 58.370 -0.011 RESID 529 (S): CB 64.509 64.509 63.910 0.599 RESID 529 (S): H 8.056 8.056 7.662 0.394 RESID 530 (T): N 113.182 113.182 109.676 3.506 RESID 530 (T): HA 4.338 4.338 4.784 -0.446 RESID 530 (T): CA 60.579 60.579 61.021 -0.442 RESID 530 (T): CB 70.753 70.753 71.024 -0.271 RESID 530 (T): H 7.895 7.895 8.233 -0.338 N HA C CA CB H RESID 333 (S): 2.497 0.116 ----- -2.146 0.712 -0.344 RESID 334 (A): 4.494 -0.343 ----- 0.419 -0.935 0.467 RESID 335 (G): 1.893 ----- ----- 0.234 ----- 0.281 RESID 336 (G): -1.971 ----- ----- -0.197 ----- 0.071 RESID 337 (N): -0.572 -0.123 ----- 0.707 -2.689 -0.586 RESID 338 (T): -2.146 -0.126 ----- -0.837 1.318 0.171 RESID 339 (V): 9.408 ----- ----- ----- -3.746 1.063 RESID 340 (L): 4.544 0.098 ----- -1.823 -0.992 0.457 RESID 341 (L): -5.599 0.131 ----- 0.281 -1.419 0.211 RESID 342 (V): 9.638 0.181 ----- -0.210 -1.684 0.785 RESID 343 (S): 1.893 0.496 ----- 1.609 1.210 0.591 RESID 344 (N): -2.751 -0.011 ----- 0.430 1.224 -0.698 RESID 345 (L): -4.828 -0.159 ----- -0.836 -0.005 0.852 RESID 346 (N): -0.802 -0.299 ----- -0.679 -0.517 -0.021 RESID 347 (E): 9.576 -0.077 ----- 1.210 0.895 0.463 RESID 348 (E): -0.201 -0.309 ----- 0.827 -0.524 -0.780 RESID 349 (M): -1.436 -0.169 ----- -1.439 -0.298 -1.193 RESID 350 (V): -6.591 -0.243 ----- 0.668 2.718 -0.021 RESID 351 (T): -5.473 0.439 ----- -5.396 ----- -0.811 RESID 352 (P): ----- -0.418 ----- 4.226 ----- ----- RESID 353 (Q): -3.794 -0.210 ----- -0.208 0.030 -0.606 RESID 354 (S): 0.266 0.019 ----- -0.818 0.192 -0.238 RESID 355 (L): -0.874 -0.044 ----- -0.491 0.480 -0.455 RESID 356 (F): -0.568 -0.668 ----- 1.064 -0.840 0.586 RESID 357 (T): -1.229 -0.374 ----- 1.429 0.106 -0.284 RESID 358 (L): -5.872 -0.010 ----- 0.166 1.460 -0.029 RESID 359 (F): -0.275 -0.508 ----- 1.197 -0.938 0.401 RESID 360 (G): 0.289 ----- ----- -0.346 ----- -0.314 RESID 361 (V): -2.905 -0.607 ----- 0.401 0.208 -0.862 RESID 362 (Y): -5.167 -0.222 ----- 0.199 2.313 -0.877 RESID 363 (G): -0.438 ----- ----- -0.260 ----- 0.466 RESID 364 (D): -2.345 -0.321 ----- -2.237 ----- -0.194 RESID 366 (Q): -2.134 -0.099 ----- -2.653 -0.799 0.660 RESID 367 (R): -2.094 0.810 ----- 0.135 0.687 -0.622 RESID 368 (V): 1.238 0.193 ----- 0.097 0.971 -0.020 RESID 369 (K): 4.298 0.227 ----- -0.856 ----- 0.296 RESID 370 (I): 5.522 -0.233 ----- 3.039 -3.099 0.189 RESID 371 (L): 4.051 -0.852 ----- 1.127 ----- -0.606 RESID 376 (D): -4.481 -0.478 ----- -1.379 -0.569 -0.043 RESID 377 (S): -0.951 0.620 ----- 0.649 0.942 -0.171 RESID 378 (A): -0.905 0.382 ----- -1.442 2.430 0.390 RESID 379 (L): -1.478 0.300 ----- -2.190 -2.517 0.330 RESID 380 (I): -3.913 -0.005 ----- 0.144 -1.358 -0.103 RESID 381 (Q): 4.958 0.140 ----- -0.426 -0.253 0.057 RESID 382 (M): 4.520 0.380 ----- -1.239 -4.564 0.274 RESID 383 (A): -3.061 -0.424 ----- 3.372 0.614 -1.236 RESID 384 (D): -9.567 0.189 ----- -1.811 3.166 -0.833 RESID 385 (G): 0.899 ----- ----- 0.465 ----- 0.236 RESID 386 (N): 8.778 -0.290 ----- 2.345 -1.549 0.654 RESID 387 (Q): 3.799 -0.669 ----- 1.540 ----- 0.221 RESID 388 (S): -6.076 -0.359 ----- 0.309 -1.435 -1.042 RESID 389 (Q): -0.349 -0.436 ----- 0.650 1.209 -1.356 RESID 390 (L): -2.473 -0.321 ----- 0.496 1.723 -0.229 RESID 391 (A): -3.502 -0.662 ----- -0.226 0.206 -0.286 RESID 392 (M): -4.401 -0.580 ----- 1.817 1.129 -0.051 RESID 393 (N): -2.005 -0.312 ----- -0.278 -0.647 -0.159 RESID 394 (H): -3.519 0.065 ----- -1.086 0.744 -0.826 RESID 395 (L): -3.429 -0.011 ----- -0.065 0.176 -0.156 RESID 396 (N): -5.138 -0.519 ----- 1.748 0.505 -0.670 RESID 397 (G): 8.418 ----- ----- 0.647 ----- 1.091 RESID 398 (Q): -2.119 0.014 ----- -1.148 -2.389 -0.702 RESID 399 (K): -0.858 0.595 ----- -1.758 2.669 0.427 RESID 400 (M): 7.294 -0.143 ----- -1.738 2.414 0.395 RESID 401 (Y): 13.081 -0.243 ----- -0.607 -4.223 2.216 RESID 402 (G): -3.959 ----- ----- 0.712 ----- 0.858 RESID 403 (K): 2.043 -0.062 ----- -0.981 0.552 -0.059 RESID 404 (I): -1.758 0.049 ----- -0.359 -0.378 -0.555 RESID 405 (I): 5.366 ----- ----- ----- 2.915 1.255 RESID 406 (R): -2.338 0.540 ----- -2.638 0.398 0.259 RESID 407 (V): -0.205 0.069 ----- 0.063 -1.942 0.685 RESID 408 (T): 2.882 0.096 ----- -0.839 0.175 -0.103 RESID 409 (L): -2.134 0.156 ----- -0.156 0.070 -0.386 RESID 410 (S): 1.852 -0.518 ----- 0.272 -0.244 0.068 RESID 414 (T): -1.842 -0.444 ----- -0.725 -0.078 -0.622 RESID 415 (V): 4.511 -0.516 ----- 0.902 -2.649 0.148 RESID 416 (Q): 6.800 -0.289 ----- -0.309 0.701 0.004 RESID 417 (L): 3.355 0.326 ----- -2.487 0.367 0.208 RESID 418 (P): ----- -0.049 ----- -0.518 -0.198 ----- RESID 419 (R): 0.286 -0.144 ----- 0.839 -0.096 0.413 RESID 420 (E): 1.154 -0.066 ----- -0.981 -0.015 -0.303 RESID 421 (G): 5.176 ----- ----- 0.767 ----- 0.386 RESID 422 (L): -0.014 -0.688 ----- 0.043 -0.942 -0.041 RESID 423 (D): 0.694 0.210 ----- -1.798 0.618 -0.222 RESID 424 (D): 6.885 0.195 ----- -1.195 0.442 -0.287 RESID 425 (Q): 0.294 -0.447 ----- -0.351 -4.341 0.103 RESID 426 (G): -2.212 ----- ----- -0.009 ----- -0.043 RESID 427 (L): -0.743 -0.267 ----- 0.137 1.772 -0.342 RESID 428 (T): 4.029 0.667 ----- 0.117 -1.814 0.646 RESID 429 (K): 1.711 -0.284 ----- -1.335 2.657 0.038 RESID 430 (D): -1.899 0.131 ----- 0.479 3.264 -0.558 RESID 431 (F): 4.314 0.262 ----- 0.588 4.144 0.742 RESID 432 (G): -0.830 ----- ----- 0.538 ----- 0.254 RESID 433 (N): -0.868 0.213 ----- -0.726 -0.562 1.029 RESID 434 (S): -0.400 -0.238 ----- -3.275 2.069 -1.132 RESID 435 (P): ----- 0.030 ----- -1.029 ----- ----- RESID 436 (L): 6.002 -1.094 ----- 0.526 -0.510 0.477 RESID 437 (H): 0.309 -0.512 ----- -1.547 -1.951 -1.078 RESID 438 (R): 2.643 ----- ----- ----- ----- 1.007 RESID 439 (F): 0.077 -0.019 ----- -1.458 -2.096 0.701 RESID 443 (G): 1.700 ----- ----- 0.178 ----- 0.943 RESID 449 (N): -1.968 ----- ----- ----- ----- -0.305 RESID 450 (I): 6.535 0.285 ----- -2.332 0.508 -0.792 RESID 451 (F): 5.582 ----- ----- ----- -0.999 -0.552 RESID 453 (P): ----- -0.897 ----- 0.630 ----- ----- RESID 454 (S): -0.356 -0.081 ----- -2.006 0.077 -0.942 RESID 455 (A): -3.535 -0.383 ----- -0.110 -1.368 -0.326 RESID 456 (T): -2.481 -0.606 ----- 0.538 -2.786 0.485 RESID 457 (L): 1.669 -0.004 ----- -2.029 1.482 -0.002 RESID 458 (H): -3.722 0.019 ----- -2.082 1.007 -0.227 RESID 459 (L): 8.987 0.460 ----- -0.691 -1.711 0.414 RESID 460 (S): -2.153 0.295 ----- -0.556 1.410 0.415 RESID 461 (N): -3.312 -0.095 ----- -0.001 -0.788 -0.589 RESID 462 (I): -2.399 0.248 ----- -2.218 0.940 0.420 RESID 464 (P): ----- -0.181 ----- -0.380 -0.241 ----- RESID 465 (S): -5.442 -0.372 ----- 0.096 -0.674 -0.887 RESID 466 (V): 2.406 -0.118 ----- 0.858 -1.741 0.136 RESID 467 (A): -0.213 0.071 ----- -1.033 0.530 1.091 RESID 468 (E): 2.444 -0.827 ----- 0.471 -1.061 0.151 RESID 469 (E): -0.778 -0.495 ----- 1.826 -0.005 0.536 RESID 470 (D): -1.167 -0.517 ----- 1.935 -3.176 -0.914 RESID 471 (L): -3.753 0.113 ----- -0.752 ----- -1.472 RESID 472 (R): -0.322 -0.858 ----- 1.659 1.052 0.171 RESID 473 (T): -1.404 -0.296 ----- 1.043 0.437 0.208 RESID 474 (L): -0.617 -0.236 ----- -0.012 1.160 -0.274 RESID 475 (F): -3.832 -0.687 ----- 2.840 0.037 -0.781 RESID 476 (A): 5.062 0.859 ----- 1.193 0.019 0.957 RESID 477 (N): 2.817 -0.245 ----- 1.610 -1.813 0.130 RESID 478 (T): -5.117 -0.006 ----- -1.235 1.573 -0.172 RESID 479 (G): -0.761 ----- ----- -0.001 ----- 0.118 RESID 480 (G): -3.403 ----- ----- -0.710 ----- -0.763 RESID 481 (T): 2.753 -0.502 ----- -0.649 1.919 0.710 RESID 482 (V): 3.257 -0.182 ----- 0.652 -2.751 0.940 RESID 483 (K): 8.170 0.267 ----- -1.206 3.262 1.151 RESID 484 (A): -3.986 0.311 ----- -0.891 2.569 0.125 RESID 485 (F): -4.810 -0.859 ----- 1.001 1.442 -0.051 RESID 486 (K): -1.165 -0.034 ----- 2.120 0.750 -0.850 RESID 487 (F): 6.110 -0.528 ----- 4.503 -0.221 1.566 RESID 492 (K): -6.806 ----- ----- ----- 3.032 -0.450 RESID 493 (M): -1.699 0.549 ----- -1.090 -4.229 0.088 RESID 494 (A): -1.333 ----- ----- ----- 1.824 0.195 RESID 495 (L): 2.758 -0.961 ----- 1.569 -0.140 -0.344 RESID 496 (L): 0.728 -0.356 ----- -0.906 -0.489 -0.490 RESID 497 (Q): 6.560 0.048 ----- -0.338 0.743 0.313 RESID 498 (M): 1.458 1.108 ----- -1.591 -2.618 0.338 RESID 499 (A): -3.884 -0.389 ----- 2.248 -0.052 -0.658 RESID 500 (T): -8.852 0.194 ----- -1.600 ----- -0.436 RESID 501 (V): -2.090 -0.416 ----- 0.053 -0.473 0.002 RESID 502 (E): -0.978 -0.276 ----- 1.564 0.143 0.342 RESID 503 (E): -1.516 -0.252 ----- -0.108 -1.226 -0.815 RESID 504 (A): 0.481 0.026 ----- 0.332 0.971 -0.432 RESID 505 (I): -2.015 -0.393 ----- 1.482 0.554 -0.136 RESID 506 (Q): -3.440 -0.476 ----- -0.028 0.014 -0.925 RESID 507 (A): -5.643 -0.247 ----- -0.073 -0.096 -0.168 RESID 508 (L): 1.709 -0.569 ----- 3.113 1.475 -0.107 RESID 509 (I): -4.510 -0.326 ----- 0.215 0.393 -0.321 RESID 510 (D): -3.041 0.001 ----- 0.532 0.206 0.017 RESID 511 (L): -1.416 -0.143 ----- 0.096 0.289 0.435 RESID 512 (H): 0.114 0.452 ----- 0.783 0.820 0.611 RESID 513 (N): 8.877 -0.617 ----- 2.440 0.099 0.524 RESID 514 (Y): 0.447 -0.753 ----- 3.666 1.700 0.499 RESID 515 (N): 4.802 -0.830 ----- -0.121 -3.581 -0.638 RESID 516 (L): 7.513 0.189 ----- -0.270 3.565 -0.198 RESID 517 (G): 2.105 ----- ----- -0.326 ----- 0.019 RESID 518 (E): -3.070 -0.417 ----- -0.987 -1.396 -0.021 RESID 519 (N): -1.595 -0.794 ----- 1.500 -2.087 0.795 RESID 520 (H): 1.797 0.244 ----- -1.443 1.982 0.006 RESID 521 (H): 7.073 0.779 ----- -1.378 0.087 0.402 RESID 522 (L): ----- 0.313 ----- -2.356 1.172 ----- RESID 523 (R): 14.642 0.764 ----- -0.423 -1.169 0.571 RESID 524 (V): 8.344 -0.075 ----- 0.453 -0.660 2.710 RESID 525 (S): 3.219 -0.097 ----- 0.299 0.431 0.039 RESID 526 (F): 0.584 -0.306 ----- 0.281 -0.496 -0.357 RESID 527 (S): -3.232 -0.385 ----- -0.131 -0.556 -0.035 RESID 528 (K): 3.880 -0.367 ----- -0.632 0.025 -0.786 RESID 529 (S): 0.821 -0.067 ----- -0.011 0.599 0.394 RESID 530 (T): 3.506 -0.446 ----- -0.442 -0.271 -0.338 DATA CS_STAT_INFO N RMS: 4.230 ppm Count: 171 Average Difference: -0.378 +/- 4.226 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 184 Average Difference: 0.123 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.416 ppm Count: 170 Average Difference: 0.039 +/- 1.419 ppm DATA CS_STAT_INFO CB RMS: 1.671 ppm Count: 151 Average Difference: 0.029 +/- 1.677 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 171 Average Difference: -0.016 +/- 0.640 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 332 (V): N 118.436 118.436 115.883 2.553 RESID 332 (V): HA 4.090 4.090 4.420 -0.330 RESID 332 (V): CA 62.221 62.221 59.516 2.705 RESID 332 (V): CB 32.555 32.555 34.660 -2.105 RESID 332 (V): H 8.152 8.152 7.652 0.500 RESID 333 (S): N 118.633 118.633 117.372 1.261 RESID 333 (S): HA 4.393 4.393 4.157 0.236 RESID 333 (S): CA 57.748 57.748 60.723 -2.975 RESID 333 (S): CB 63.948 63.948 63.193 0.755 RESID 333 (S): H 8.330 8.330 8.899 -0.569 RESID 334 (A): N 125.671 125.671 120.614 5.057 RESID 334 (A): HA 4.280 4.280 4.426 -0.146 RESID 334 (A): CA 52.671 52.671 53.689 -1.018 RESID 334 (A): CB 19.334 19.334 20.034 -0.700 RESID 334 (A): H 8.302 8.302 7.388 0.914 RESID 335 (G): N 106.835 106.835 102.349 4.486 RESID 335 (G): CA 45.204 45.204 44.963 0.241 RESID 335 (G): H 8.216 8.216 7.693 0.523 RESID 336 (G): N 107.412 107.412 109.186 -1.774 RESID 336 (G): CA 45.221 45.221 45.113 0.108 RESID 336 (G): H 8.117 8.117 7.779 0.338 RESID 337 (N): N 116.088 116.088 118.635 -2.547 RESID 337 (N): HA 4.771 4.771 4.893 -0.122 RESID 337 (N): CA 53.610 53.610 52.431 1.179 RESID 337 (N): CB 37.748 37.748 40.317 -2.569 RESID 337 (N): H 8.468 8.468 9.271 -0.803 RESID 338 (T): N 107.842 107.842 111.333 -3.491 RESID 338 (T): HA 3.999 3.999 4.114 -0.115 RESID 338 (T): CA 62.393 62.393 63.632 -1.239 RESID 338 (T): CB 69.303 69.303 67.938 1.365 RESID 338 (T): H 8.064 8.064 8.235 -0.171 RESID 339 (V): N 121.584 121.584 112.025 9.559 RESID 339 (V): CB 32.196 32.196 36.093 -3.897 RESID 339 (V): H 8.432 8.432 7.375 1.057 RESID 340 (L): N 127.153 127.153 122.076 5.077 RESID 340 (L): HA 4.776 4.776 4.686 0.090 RESID 340 (L): CA 52.754 52.754 54.499 -1.745 RESID 340 (L): CB 44.527 44.527 45.103 -0.576 RESID 340 (L): H 9.169 9.169 8.539 0.630 RESID 341 (L): N 122.293 122.293 127.608 -5.315 RESID 341 (L): HA 5.043 5.043 5.152 -0.109 RESID 341 (L): CA 53.937 53.937 53.435 0.502 RESID 341 (L): CB 43.440 43.440 45.067 -1.627 RESID 341 (L): H 9.002 9.002 8.764 0.238 RESID 342 (V): N 128.575 128.575 118.687 9.888 RESID 342 (V): HA 5.284 5.284 5.141 0.143 RESID 342 (V): CA 59.533 59.533 59.717 -0.184 RESID 342 (V): CB 33.631 33.631 35.456 -1.825 RESID 342 (V): H 9.443 9.443 8.799 0.644 RESID 343 (S): N 119.193 119.193 116.512 2.681 RESID 343 (S): HA 5.434 5.434 4.940 0.494 RESID 343 (S): CA 57.054 57.054 56.010 1.044 RESID 343 (S): CB 66.320 66.320 65.944 0.376 RESID 343 (S): H 9.365 9.365 8.852 0.513 RESID 344 (N): N 116.394 116.394 119.427 -3.033 RESID 344 (N): HA 4.331 4.331 4.431 -0.100 RESID 344 (N): CA 54.458 54.458 54.213 0.245 RESID 344 (N): CB 39.089 39.089 37.633 1.456 RESID 344 (N): H 8.072 8.072 8.854 -0.782 RESID 345 (L): N 111.879 111.879 117.330 -5.451 RESID 345 (L): HA 4.143 4.143 4.386 -0.243 RESID 345 (L): CA 53.770 53.770 53.990 -0.220 RESID 345 (L): CB 42.368 42.368 42.600 -0.232 RESID 345 (L): H 8.658 8.658 8.705 -0.047 RESID 346 (N): N 115.665 115.665 116.261 -0.596 RESID 346 (N): HA 4.413 4.413 4.692 -0.279 RESID 346 (N): CA 52.409 52.409 53.146 -0.737 RESID 346 (N): CB 38.190 38.190 38.829 -0.639 RESID 346 (N): H 8.315 8.315 8.389 -0.074 RESID 347 (E): N 126.441 126.441 116.897 9.544 RESID 347 (E): HA 3.837 3.837 3.931 -0.094 RESID 347 (E): CA 58.990 58.990 57.991 0.999 RESID 347 (E): CB 29.510 29.510 27.809 1.701 RESID 347 (E): H 9.104 9.104 8.332 0.772 RESID 348 (E): N 114.766 114.766 114.856 -0.090 RESID 348 (E): HA 4.130 4.130 4.379 -0.249 RESID 348 (E): CA 57.573 57.573 56.576 0.997 RESID 348 (E): CB 30.426 30.426 31.364 -0.938 RESID 348 (E): H 7.785 7.785 8.724 -0.939 RESID 349 (M): N 112.793 112.793 114.935 -2.142 RESID 349 (M): HA 4.384 4.384 4.591 -0.207 RESID 349 (M): CA 54.717 54.717 56.277 -1.560 RESID 349 (M): CB 34.761 34.761 35.036 -0.275 RESID 349 (M): H 6.924 6.924 8.151 -1.227 RESID 350 (V): N 116.816 116.816 123.500 -6.684 RESID 350 (V): HA 3.835 3.835 4.058 -0.223 RESID 350 (V): CA 64.331 64.331 63.440 0.891 RESID 350 (V): CB 31.894 31.894 29.305 2.589 RESID 350 (V): H 7.763 7.763 7.793 -0.030 RESID 351 (T): N 112.273 112.273 118.045 -5.772 RESID 351 (T): HA 4.876 4.876 4.446 0.430 RESID 351 (T): CA 58.264 58.264 63.143 -4.879 RESID 351 (T): H 7.292 7.292 8.103 -0.811 RESID 352 (P): HA 4.189 4.189 4.636 -0.447 RESID 352 (P): CA 66.940 66.940 62.427 4.513 RESID 353 (Q): N 114.210 114.210 117.770 -3.560 RESID 353 (Q): HA 4.033 4.033 4.236 -0.203 RESID 353 (Q): CA 59.273 59.273 59.312 -0.039 RESID 353 (Q): CB 27.519 27.519 27.273 0.246 RESID 353 (Q): H 8.345 8.345 8.879 -0.534 RESID 354 (S): N 115.284 115.284 115.117 0.167 RESID 354 (S): HA 4.414 4.414 4.407 0.007 RESID 354 (S): CA 60.544 60.544 61.962 -1.419 RESID 354 (S): CB 63.176 63.176 62.741 0.435 RESID 354 (S): H 8.188 8.188 8.451 -0.263 RESID 355 (L): N 120.373 120.373 120.987 -0.614 RESID 355 (L): HA 4.199 4.199 4.231 -0.032 RESID 355 (L): CA 57.690 57.690 58.091 -0.401 RESID 355 (L): CB 41.912 41.912 41.249 0.663 RESID 355 (L): H 7.207 7.207 7.584 -0.377 RESID 356 (F): N 119.330 119.330 119.695 -0.365 RESID 356 (F): HA 3.654 3.654 4.297 -0.643 RESID 356 (F): CA 61.539 61.539 60.970 0.569 RESID 356 (F): CB 38.299 38.299 39.252 -0.953 RESID 356 (F): H 8.386 8.386 7.787 0.599 RESID 357 (T): N 114.690 114.690 115.847 -1.157 RESID 357 (T): HA 3.460 3.460 3.749 -0.289 RESID 357 (T): CA 66.041 66.041 64.491 1.550 RESID 357 (T): CB 68.582 68.582 68.465 0.117 RESID 357 (T): H 8.409 8.409 8.656 -0.247 RESID 358 (L): N 118.626 118.626 124.524 -5.898 RESID 358 (L): HA 3.920 3.920 3.900 0.020 RESID 358 (L): CA 58.493 58.493 58.306 0.187 RESID 358 (L): CB 42.853 42.853 41.367 1.486 RESID 358 (L): H 7.857 7.857 7.973 -0.116 RESID 359 (F): N 113.525 113.525 115.464 -1.939 RESID 359 (F): HA 3.808 3.808 4.277 -0.469 RESID 359 (F): CA 61.696 61.696 60.782 0.914 RESID 359 (F): CB 37.617 37.617 38.368 -0.751 RESID 359 (F): H 8.560 8.560 8.191 0.369 RESID 360 (G): N 107.015 107.015 106.705 0.310 RESID 360 (G): CA 45.118 45.118 45.877 -0.759 RESID 360 (G): H 7.369 7.369 7.626 -0.257 RESID 361 (V): N 117.398 117.398 120.325 -2.927 RESID 361 (V): HA 3.130 3.130 3.605 -0.475 RESID 361 (V): CA 65.171 65.171 64.628 0.543 RESID 361 (V): CB 32.535 32.535 32.078 0.457 RESID 361 (V): H 6.841 6.841 7.523 -0.682 RESID 362 (Y): N 111.888 111.888 116.960 -5.072 RESID 362 (Y): HA 4.292 4.292 4.469 -0.177 RESID 362 (Y): CA 59.403 59.403 59.808 -0.405 RESID 362 (Y): CB 40.764 40.764 38.462 2.302 RESID 362 (Y): H 7.156 7.156 8.061 -0.905 RESID 363 (G): N 103.160 103.160 102.941 0.219 RESID 363 (G): CA 43.894 43.894 43.935 -0.041 RESID 363 (G): H 7.473 7.473 6.831 0.642 RESID 364 (D): N 116.898 116.898 118.852 -1.954 RESID 364 (D): HA 4.384 4.384 4.385 -0.001 RESID 364 (D): CA 52.647 52.647 54.363 -1.716 RESID 364 (D): H 8.083 8.083 7.619 0.464 RESID 366 (Q): N 125.155 125.155 126.455 -1.300 RESID 366 (Q): HA 4.317 4.317 4.474 -0.157 RESID 366 (Q): CA 56.211 56.211 57.882 -1.671 RESID 366 (Q): CB 29.211 29.211 30.285 -1.074 RESID 366 (Q): H 9.638 9.638 8.968 0.670 RESID 367 (R): N 112.164 112.164 114.891 -2.727 RESID 367 (R): HA 5.321 5.321 4.484 0.837 RESID 367 (R): CA 55.519 55.519 55.852 -0.333 RESID 367 (R): CB 35.695 35.695 34.502 1.193 RESID 367 (R): H 7.426 7.426 8.095 -0.669 RESID 368 (V): N 119.377 119.377 118.056 1.321 RESID 368 (V): HA 4.888 4.888 4.603 0.285 RESID 368 (V): CA 60.991 60.991 60.967 0.024 RESID 368 (V): CB 37.192 37.192 36.269 0.923 RESID 368 (V): H 8.564 8.564 8.498 0.066 RESID 369 (K): N 126.587 126.587 123.088 3.499 RESID 369 (K): HA 5.035 5.035 4.824 0.211 RESID 369 (K): CA 54.619 54.619 55.333 -0.714 RESID 369 (K): H 9.065 9.065 8.695 0.370 RESID 370 (I): N 128.806 128.806 121.839 6.967 RESID 370 (I): HA 4.065 4.065 4.363 -0.298 RESID 370 (I): CA 62.798 62.798 58.339 4.459 RESID 370 (I): CB 37.505 37.505 39.441 -1.936 RESID 370 (I): H 8.832 8.832 8.705 0.127 RESID 371 (L): N 127.476 127.476 122.112 5.364 RESID 371 (L): HA 3.937 3.937 4.738 -0.801 RESID 371 (L): CA 55.179 55.179 54.669 0.511 RESID 371 (L): H 8.020 8.020 8.827 -0.807 RESID 376 (D): N 113.413 113.413 122.458 -9.045 RESID 376 (D): HA 4.406 4.406 4.756 -0.350 RESID 376 (D): CA 52.543 52.543 55.349 -2.806 RESID 376 (D): CB 41.506 41.506 40.389 1.117 RESID 376 (D): H 7.764 7.764 8.564 -0.800 RESID 377 (S): N 114.345 114.345 118.271 -3.926 RESID 377 (S): HA 5.792 5.792 5.245 0.547 RESID 377 (S): CA 57.539 57.539 57.535 0.005 RESID 377 (S): CB 68.010 68.010 65.949 2.061 RESID 377 (S): H 8.378 8.378 8.630 -0.252 RESID 378 (A): N 120.230 120.230 122.847 -2.617 RESID 378 (A): HA 5.170 5.170 4.710 0.460 RESID 378 (A): CA 50.108 50.108 51.322 -1.214 RESID 378 (A): CB 24.307 24.307 22.098 2.209 RESID 378 (A): H 9.189 9.189 8.737 0.452 RESID 379 (L): N 118.025 118.025 120.557 -2.532 RESID 379 (L): HA 5.450 5.450 5.091 0.359 RESID 379 (L): CA 52.336 52.336 54.681 -2.345 RESID 379 (L): CB 44.445 44.445 45.733 -1.288 RESID 379 (L): H 8.859 8.859 8.621 0.238 RESID 380 (I): N 119.985 119.985 126.313 -6.328 RESID 380 (I): HA 4.520 4.520 4.332 0.188 RESID 380 (I): CA 59.377 59.377 59.901 -0.524 RESID 380 (I): CB 40.730 40.730 40.184 0.546 RESID 380 (I): H 8.842 8.842 8.907 -0.065 RESID 381 (Q): N 126.746 126.746 120.235 6.511 RESID 381 (Q): HA 4.956 4.956 4.801 0.155 RESID 381 (Q): CA 54.377 54.377 54.706 -0.329 RESID 381 (Q): CB 31.211 31.211 31.961 -0.750 RESID 381 (Q): H 8.647 8.647 8.715 -0.068 RESID 382 (M): N 124.864 124.864 120.155 4.709 RESID 382 (M): HA 5.228 5.228 4.710 0.518 RESID 382 (M): CA 53.089 53.089 54.125 -1.036 RESID 382 (M): CB 32.829 32.829 37.483 -4.654 RESID 382 (M): H 8.870 8.870 8.556 0.314 RESID 383 (A): N 118.520 118.520 121.931 -3.411 RESID 383 (A): HA 4.004 4.004 4.233 -0.229 RESID 383 (A): CA 55.041 55.041 52.585 2.456 RESID 383 (A): CB 19.855 19.855 18.969 0.886 RESID 383 (A): H 7.535 7.535 8.813 -1.278 RESID 384 (D): N 107.044 107.044 114.009 -6.965 RESID 384 (D): HA 4.441 4.441 4.334 0.107 RESID 384 (D): CA 52.858 52.858 54.269 -1.411 RESID 384 (D): CB 42.160 42.160 39.271 2.889 RESID 384 (D): H 7.049 7.049 8.346 -1.297 RESID 385 (G): N 104.559 104.559 104.367 0.192 RESID 385 (G): CA 45.869 45.869 45.424 0.445 RESID 385 (G): H 8.707 8.707 8.368 0.339 RESID 386 (N): N 121.978 121.978 114.838 7.140 RESID 386 (N): HA 4.459 4.459 4.765 -0.306 RESID 386 (N): CA 55.920 55.920 53.228 2.692 RESID 386 (N): CB 38.034 38.034 39.311 -1.277 RESID 386 (N): H 8.443 8.443 8.246 0.197 RESID 387 (Q): N 119.918 119.918 117.202 2.716 RESID 387 (Q): HA 3.860 3.860 4.501 -0.641 RESID 387 (Q): CA 59.168 59.168 57.238 1.930 RESID 387 (Q): H 8.608 8.608 8.368 0.240 RESID 388 (S): N 111.772 111.772 117.186 -5.414 RESID 388 (S): HA 4.063 4.063 4.266 -0.203 RESID 388 (S): CA 61.598 61.598 60.988 0.610 RESID 388 (S): CB 61.327 61.327 62.808 -1.481 RESID 388 (S): H 7.687 7.687 8.580 -0.893 RESID 389 (Q): N 119.765 119.765 121.183 -1.418 RESID 389 (Q): HA 3.757 3.757 4.252 -0.495 RESID 389 (Q): CA 59.390 59.390 58.566 0.824 RESID 389 (Q): CB 28.239 28.239 27.308 0.931 RESID 389 (Q): H 7.313 7.313 8.760 -1.447 RESID 390 (L): N 119.151 119.151 121.461 -2.310 RESID 390 (L): HA 3.809 3.809 4.156 -0.347 RESID 390 (L): CA 58.206 58.206 57.711 0.495 RESID 390 (L): CB 42.739 42.739 41.025 1.714 RESID 390 (L): H 7.873 7.873 8.132 -0.259 RESID 391 (A): N 117.955 117.955 121.399 -3.444 RESID 391 (A): HA 3.488 3.488 4.120 -0.632 RESID 391 (A): CA 55.101 55.101 55.082 0.019 RESID 391 (A): CB 18.596 18.596 18.511 0.085 RESID 391 (A): H 8.126 8.126 8.347 -0.221 RESID 392 (M): N 115.175 115.175 119.761 -4.586 RESID 392 (M): HA 3.607 3.607 4.182 -0.575 RESID 392 (M): CA 60.013 60.013 58.143 1.870 RESID 392 (M): CB 33.087 33.087 31.927 1.160 RESID 392 (M): H 8.004 8.004 8.164 -0.160 RESID 393 (N): N 114.643 114.643 117.274 -2.631 RESID 393 (N): HA 4.147 4.147 4.458 -0.311 RESID 393 (N): CA 55.844 55.844 56.168 -0.324 RESID 393 (N): CB 38.108 38.108 38.658 -0.550 RESID 393 (N): H 8.059 8.059 8.210 -0.151 RESID 394 (H): N 113.378 113.378 116.928 -3.550 RESID 394 (H): HA 4.569 4.569 4.523 0.046 RESID 394 (H): CA 57.436 57.436 59.060 -1.625 RESID 394 (H): CB 31.380 31.380 31.076 0.304 RESID 394 (H): H 7.410 7.410 8.193 -0.783 RESID 395 (L): N 113.636 113.636 118.274 -4.638 RESID 395 (L): HA 4.311 4.311 4.289 0.022 RESID 395 (L): CA 54.959 54.959 55.211 -0.252 RESID 395 (L): CB 42.445 42.445 41.583 0.862 RESID 395 (L): H 7.928 7.928 8.137 -0.209 RESID 396 (N): N 114.468 114.468 118.963 -4.495 RESID 396 (N): HA 4.192 4.192 4.728 -0.536 RESID 396 (N): CA 56.494 56.494 54.703 1.791 RESID 396 (N): CB 39.606 39.606 39.038 0.568 RESID 396 (N): H 7.337 7.337 8.073 -0.736 RESID 397 (G): N 113.631 113.631 105.334 8.297 RESID 397 (G): CA 45.912 45.912 45.268 0.644 RESID 397 (G): H 8.691 8.691 7.401 1.290 RESID 398 (Q): N 116.743 116.743 118.772 -2.029 RESID 398 (Q): HA 4.304 4.304 4.234 0.070 RESID 398 (Q): CA 53.727 53.727 55.166 -1.439 RESID 398 (Q): CB 27.520 27.520 29.233 -1.713 RESID 398 (Q): H 7.289 7.289 7.773 -0.484 RESID 399 (K): N 118.871 118.871 120.011 -1.140 RESID 399 (K): HA 4.893 4.893 4.294 0.599 RESID 399 (K): CA 55.338 55.338 57.288 -1.950 RESID 399 (K): CB 34.045 34.045 31.524 2.521 RESID 399 (K): H 8.548 8.548 8.200 0.348 RESID 400 (M): N 121.680 121.680 114.307 7.373 RESID 400 (M): HA 4.283 4.283 4.830 -0.547 RESID 400 (M): CA 54.234 54.234 54.620 -0.386 RESID 400 (M): CB 34.079 34.079 32.494 1.585 RESID 400 (M): H 8.832 8.832 8.274 0.558 RESID 401 (Y): N 129.838 129.838 119.261 10.577 RESID 401 (Y): HA 4.367 4.367 4.725 -0.358 RESID 401 (Y): CA 58.517 58.517 59.362 -0.845 RESID 401 (Y): CB 36.199 36.199 41.243 -5.044 RESID 401 (Y): H 10.355 10.355 7.836 2.519 RESID 402 (G): N 102.206 102.206 107.285 -5.079 RESID 402 (G): CA 45.793 45.793 45.106 0.687 RESID 402 (G): H 9.111 9.111 8.085 1.026 RESID 403 (K): N 119.554 119.554 117.573 1.981 RESID 403 (K): HA 4.534 4.534 4.600 -0.066 RESID 403 (K): CA 53.944 53.944 55.132 -1.188 RESID 403 (K): CB 35.262 35.262 34.766 0.496 RESID 403 (K): H 7.511 7.511 7.582 -0.071 RESID 404 (I): N 120.369 120.369 121.951 -1.582 RESID 404 (I): HA 4.028 4.028 3.989 0.039 RESID 404 (I): CA 60.763 60.763 61.194 -0.431 RESID 404 (I): CB 36.887 36.887 37.323 -0.436 RESID 404 (I): H 8.337 8.337 8.922 -0.585 RESID 405 (I): N 125.586 125.586 119.795 5.791 RESID 405 (I): CB 39.713 39.713 36.822 2.891 RESID 405 (I): H 8.724 8.724 7.488 1.236 RESID 406 (R): N 121.668 121.668 124.563 -2.895 RESID 406 (R): HA 5.055 5.055 4.520 0.535 RESID 406 (R): CA 53.736 53.736 56.282 -2.546 RESID 406 (R): CB 31.596 31.596 31.201 0.395 RESID 406 (R): H 8.154 8.154 7.922 0.232 RESID 407 (V): N 124.189 124.189 124.833 -0.644 RESID 407 (V): HA 4.992 4.992 4.933 0.059 RESID 407 (V): CA 61.249 61.249 61.214 0.035 RESID 407 (V): CB 34.454 34.454 36.306 -1.853 RESID 407 (V): H 8.915 8.915 8.129 0.786 RESID 408 (T): N 117.424 117.424 114.507 2.917 RESID 408 (T): HA 4.719 4.719 4.635 0.084 RESID 408 (T): CA 59.339 59.339 60.096 -0.757 RESID 408 (T): CB 71.919 71.919 71.857 0.062 RESID 408 (T): H 8.883 8.883 8.994 -0.111 RESID 409 (L): N 120.939 120.939 122.389 -1.450 RESID 409 (L): HA 4.427 4.427 4.552 -0.125 RESID 409 (L): CA 55.004 55.004 53.637 1.367 RESID 409 (L): CB 42.524 42.524 42.111 0.413 RESID 409 (L): H 8.268 8.268 8.450 -0.182 RESID 410 (S): N 118.432 118.432 120.299 -1.867 RESID 410 (S): HA 4.305 4.305 4.399 -0.094 RESID 410 (S): CA 57.162 57.162 58.608 -1.446 RESID 410 (S): CB 64.100 64.100 63.706 0.394 RESID 410 (S): H 8.428 8.428 8.524 -0.096 RESID 414 (T): N 108.862 108.862 109.804 -0.942 RESID 414 (T): HA 4.136 4.136 4.494 -0.358 RESID 414 (T): CA 59.816 59.816 60.746 -0.930 RESID 414 (T): CB 70.800 70.800 70.715 0.085 RESID 414 (T): H 7.507 7.507 8.112 -0.605 RESID 415 (V): N 121.621 121.621 120.335 1.286 RESID 415 (V): HA 3.822 3.822 4.105 -0.283 RESID 415 (V): CA 61.506 61.506 62.601 -1.095 RESID 415 (V): CB 32.010 32.010 32.932 -0.922 RESID 415 (V): H 8.146 8.146 7.962 0.184 RESID 416 (Q): N 125.218 125.218 120.441 4.777 RESID 416 (Q): HA 4.094 4.094 4.387 -0.293 RESID 416 (Q): CA 55.773 55.773 55.827 -0.054 RESID 416 (Q): CB 29.525 29.525 28.440 1.085 RESID 416 (Q): H 8.330 8.330 8.263 0.067 RESID 417 (L): N 123.766 123.766 121.379 2.387 RESID 417 (L): HA 4.438 4.438 4.129 0.309 RESID 417 (L): CA 52.059 52.059 54.648 -2.589 RESID 417 (L): CB 40.725 40.725 40.814 -0.089 RESID 417 (L): H 8.331 8.331 8.090 0.241 RESID 418 (P): HA 4.320 4.320 4.337 -0.017 RESID 418 (P): CA 62.898 62.898 63.707 -0.809 RESID 418 (P): CB 31.775 31.775 32.110 -0.335 RESID 419 (R): N 120.079 120.079 119.361 0.718 RESID 419 (R): HA 4.143 4.143 4.417 -0.274 RESID 419 (R): CA 56.001 56.001 54.658 1.343 RESID 419 (R): CB 30.528 30.528 31.031 -0.503 RESID 419 (R): H 8.312 8.312 7.775 0.537 RESID 420 (E): N 120.304 120.304 119.490 0.814 RESID 420 (E): HA 4.044 4.044 4.150 -0.106 RESID 420 (E): CA 57.510 57.510 58.354 -0.844 RESID 420 (E): CB 29.326 29.326 29.313 0.013 RESID 420 (E): H 8.373 8.373 8.698 -0.325 RESID 421 (G): N 110.113 110.113 105.431 4.682 RESID 421 (G): CA 45.492 45.492 44.767 0.724 RESID 421 (G): H 8.435 8.435 8.048 0.387 RESID 422 (L): N 120.215 120.215 120.454 -0.239 RESID 422 (L): HA 4.328 4.328 4.861 -0.533 RESID 422 (L): CA 54.684 54.684 54.041 0.643 RESID 422 (L): CB 42.529 42.529 42.395 0.134 RESID 422 (L): H 7.790 7.790 7.956 -0.166 RESID 423 (D): N 119.671 119.671 118.730 0.941 RESID 423 (D): HA 4.522 4.522 4.326 0.196 RESID 423 (D): CA 53.814 53.814 55.553 -1.739 RESID 423 (D): CB 41.016 41.016 40.414 0.602 RESID 423 (D): H 8.245 8.245 8.523 -0.278 RESID 424 (D): N 120.793 120.793 115.283 5.510 RESID 424 (D): HA 4.445 4.445 4.340 0.105 RESID 424 (D): CA 54.392 54.392 55.320 -0.928 RESID 424 (D): CB 40.887 40.887 40.339 0.548 RESID 424 (D): H 8.216 8.216 8.689 -0.473 RESID 425 (Q): N 117.191 117.191 116.783 0.408 RESID 425 (Q): HA 4.105 4.105 4.548 -0.443 RESID 425 (Q): CA 56.115 56.115 56.456 -0.341 RESID 425 (Q): CB 27.199 27.199 31.478 -4.279 RESID 425 (Q): H 8.380 8.380 8.197 0.183 RESID 426 (G): N 106.974 106.974 108.573 -1.599 RESID 426 (G): CA 45.359 45.359 45.493 -0.134 RESID 426 (G): H 8.240 8.240 8.231 0.009 RESID 427 (L): N 119.079 119.079 119.580 -0.501 RESID 427 (L): HA 4.296 4.296 4.409 -0.113 RESID 427 (L): CA 55.145 55.145 55.597 -0.452 RESID 427 (L): CB 42.185 42.185 40.289 1.896 RESID 427 (L): H 7.842 7.842 8.015 -0.173 RESID 428 (T): N 114.326 114.326 110.845 3.481 RESID 428 (T): HA 5.180 5.180 4.467 0.713 RESID 428 (T): CA 60.733 60.733 60.671 0.062 RESID 428 (T): CB 69.920 69.920 71.217 -1.297 RESID 428 (T): H 8.031 8.031 7.487 0.544 RESID 429 (K): N 122.898 122.898 120.917 1.981 RESID 429 (K): HA 4.257 4.257 4.328 -0.071 RESID 429 (K): CA 54.434 54.434 55.755 -1.321 RESID 429 (K): CB 36.499 36.499 34.206 2.293 RESID 429 (K): H 8.787 8.787 8.640 0.147 RESID 430 (D): N 123.273 123.273 125.610 -2.337 RESID 430 (D): HA 4.745 4.745 4.615 0.130 RESID 430 (D): CA 53.195 53.195 52.449 0.746 RESID 430 (D): CB 43.175 43.175 39.885 3.290 RESID 430 (D): H 8.327 8.327 8.474 -0.147 RESID 431 (F): N 123.916 123.916 119.763 4.153 RESID 431 (F): HA 4.518 4.518 4.128 0.390 RESID 431 (F): CA 57.200 57.200 55.902 1.298 RESID 431 (F): CB 40.944 40.944 36.941 4.003 RESID 431 (F): H 8.723 8.723 7.988 0.735 RESID 432 (G): N 108.085 108.085 109.290 -1.205 RESID 432 (G): CA 47.309 47.309 46.702 0.607 RESID 432 (G): H 8.741 8.741 8.529 0.212 RESID 433 (N): N 117.492 117.492 118.850 -1.358 RESID 433 (N): HA 4.772 4.772 4.496 0.276 RESID 433 (N): CA 53.187 53.187 53.680 -0.493 RESID 433 (N): CB 38.024 38.024 38.725 -0.701 RESID 433 (N): H 8.907 8.907 7.600 1.307 RESID 434 (S): N 113.570 113.570 114.282 -0.712 RESID 434 (S): HA 4.336 4.336 4.688 -0.352 RESID 434 (S): CA 56.275 56.275 58.456 -2.181 RESID 434 (S): CB 63.723 63.723 62.891 0.832 RESID 434 (S): H 7.217 7.217 8.343 -1.126 RESID 435 (P): HA 4.505 4.505 4.525 -0.020 RESID 435 (P): CA 63.360 63.360 64.070 -0.710 RESID 436 (L): N 116.190 116.190 110.185 6.005 RESID 436 (L): HA 4.223 4.223 5.301 -1.078 RESID 436 (L): CA 54.521 54.521 53.909 0.612 RESID 436 (L): CB 41.964 41.964 42.365 -0.401 RESID 436 (L): H 8.180 8.180 7.610 0.570 RESID 437 (H): N 120.084 120.084 118.729 1.355 RESID 437 (H): HA 4.408 4.408 5.123 -0.715 RESID 437 (H): CA 56.135 56.135 55.853 0.282 RESID 437 (H): CB 31.500 31.500 33.848 -2.348 RESID 437 (H): H 7.079 7.079 7.761 -0.682 RESID 438 (R): N 123.100 123.100 119.954 3.146 RESID 438 (R): H 9.419 9.419 8.842 0.577 RESID 439 (F): N 118.182 118.182 121.396 -3.214 RESID 439 (F): HA 4.327 4.327 4.312 0.015 RESID 439 (F): CA 58.654 58.654 60.165 -1.511 RESID 439 (F): CB 37.270 37.270 39.395 -2.125 RESID 439 (F): H 9.546 9.546 8.851 0.695 RESID 443 (G): N 108.659 108.659 106.711 1.948 RESID 443 (G): CA 44.948 44.948 44.450 0.498 RESID 443 (G): H 8.487 8.487 8.040 0.448 RESID 449 (N): N 117.354 117.354 114.353 3.001 RESID 449 (N): H 7.701 7.701 8.123 -0.422 RESID 450 (I): N 119.490 119.490 111.017 8.473 RESID 450 (I): HA 3.925 3.925 4.622 -0.697 RESID 450 (I): CA 60.361 60.361 59.955 0.406 RESID 450 (I): CB 37.986 37.986 40.197 -2.211 RESID 450 (I): H 7.248 7.248 7.043 0.205 RESID 451 (F): N 124.548 124.548 119.216 5.332 RESID 451 (F): CB 40.010 40.010 40.246 -0.236 RESID 451 (F): H 7.718 7.718 8.412 -0.694 RESID 453 (P): HA 1.450 1.450 2.190 -0.740 RESID 453 (P): CA 62.380 62.380 61.578 0.802 RESID 454 (S): N 116.618 116.618 117.375 -0.757 RESID 454 (S): HA 4.415 4.415 4.579 -0.164 RESID 454 (S): CA 55.657 55.657 57.481 -1.824 RESID 454 (S): CB 65.778 65.778 66.156 -0.378 RESID 454 (S): H 6.517 6.517 7.621 -1.104 RESID 455 (A): N 119.555 119.555 123.028 -3.473 RESID 455 (A): HA 4.016 4.016 4.435 -0.419 RESID 455 (A): CA 53.527 53.527 53.471 0.056 RESID 455 (A): CB 18.032 18.032 19.452 -1.420 RESID 455 (A): H 8.333 8.333 8.658 -0.325 RESID 456 (T): N 111.646 111.646 113.987 -2.341 RESID 456 (T): HA 4.432 4.432 5.009 -0.577 RESID 456 (T): CA 62.792 62.792 61.762 1.030 RESID 456 (T): CB 68.470 68.470 71.322 -2.852 RESID 456 (T): H 8.004 8.004 7.509 0.495 RESID 457 (L): N 126.262 126.262 123.515 2.747 RESID 457 (L): HA 4.840 4.840 4.653 0.187 RESID 457 (L): CA 52.152 52.152 54.336 -2.183 RESID 457 (L): CB 44.472 44.472 42.989 1.483 RESID 457 (L): H 9.281 9.281 9.313 -0.032 RESID 458 (H): N 120.612 120.612 125.102 -4.490 RESID 458 (H): HA 4.827 4.827 4.761 0.066 RESID 458 (H): CA 55.127 55.127 56.868 -1.742 RESID 458 (H): CB 33.200 33.200 32.509 0.691 RESID 458 (H): H 8.883 8.883 9.163 -0.280 RESID 459 (L): N 128.382 128.382 120.309 8.073 RESID 459 (L): HA 5.262 5.262 4.940 0.322 RESID 459 (L): CA 53.173 53.173 53.348 -0.175 RESID 459 (L): CB 43.880 43.880 45.135 -1.255 RESID 459 (L): H 9.093 9.093 8.589 0.504 RESID 460 (S): N 112.154 112.154 115.874 -3.720 RESID 460 (S): HA 5.261 5.261 4.794 0.467 RESID 460 (S): CA 57.334 57.334 57.380 -0.046 RESID 460 (S): CB 65.964 65.964 63.694 2.270 RESID 460 (S): H 8.927 8.927 8.651 0.276 RESID 461 (N): N 116.860 116.860 123.517 -6.657 RESID 461 (N): HA 4.381 4.381 4.685 -0.304 RESID 461 (N): CA 53.424 53.424 53.670 -0.246 RESID 461 (N): CB 38.181 38.181 38.751 -0.570 RESID 461 (N): H 8.408 8.408 8.480 -0.072 RESID 462 (I): N 117.706 117.706 122.139 -4.433 RESID 462 (I): HA 4.340 4.340 4.609 -0.269 RESID 462 (I): CA 58.677 58.677 57.832 0.845 RESID 462 (I): CB 38.264 38.264 39.285 -1.021 RESID 462 (I): H 7.856 7.856 7.824 0.032 RESID 464 (P): HA 4.228 4.228 4.354 -0.126 RESID 464 (P): CA 64.305 64.305 64.288 0.017 RESID 464 (P): CB 31.721 31.721 32.124 -0.403 RESID 465 (S): N 108.155 108.155 113.046 -4.891 RESID 465 (S): HA 4.122 4.122 4.352 -0.230 RESID 465 (S): CA 58.395 58.395 58.558 -0.163 RESID 465 (S): CB 62.901 62.901 63.525 -0.624 RESID 465 (S): H 7.342 7.342 7.756 -0.414 RESID 466 (V): N 122.606 122.606 120.781 1.825 RESID 466 (V): HA 4.004 4.004 4.132 -0.128 RESID 466 (V): CA 62.816 62.816 61.261 1.554 RESID 466 (V): CB 32.613 32.613 33.419 -0.806 RESID 466 (V): H 7.291 7.291 7.251 0.040 RESID 467 (A): N 128.651 128.651 129.138 -0.487 RESID 467 (A): HA 4.765 4.765 4.754 0.011 RESID 467 (A): CA 49.998 49.998 51.062 -1.064 RESID 467 (A): CB 21.435 21.435 21.051 0.384 RESID 467 (A): H 8.832 8.832 7.958 0.874 RESID 468 (E): N 121.861 121.861 119.265 2.596 RESID 468 (E): HA 2.942 2.942 3.810 -0.868 RESID 468 (E): CA 59.835 59.835 59.370 0.465 RESID 468 (E): CB 28.137 28.137 29.236 -1.099 RESID 468 (E): H 9.085 9.085 8.924 0.161 RESID 469 (E): N 115.238 115.238 116.585 -1.347 RESID 469 (E): HA 3.636 3.636 4.214 -0.578 RESID 469 (E): CA 59.975 59.975 58.209 1.766 RESID 469 (E): CB 28.975 28.975 29.140 -0.165 RESID 469 (E): H 9.127 9.127 8.704 0.423 RESID 470 (D): N 116.539 116.539 120.264 -3.725 RESID 470 (D): HA 4.279 4.279 4.814 -0.535 RESID 470 (D): CA 57.178 57.178 55.817 1.361 RESID 470 (D): CB 41.111 41.111 43.728 -2.617 RESID 470 (D): H 6.845 6.845 8.306 -1.461 RESID 471 (L): N 118.706 118.706 122.340 -3.634 RESID 471 (L): HA 3.995 3.995 3.930 0.065 RESID 471 (L): CA 57.592 57.592 57.713 -0.121 RESID 471 (L): H 7.174 7.174 8.698 -1.524 RESID 472 (R): N 117.480 117.480 117.878 -0.398 RESID 472 (R): HA 3.602 3.602 4.413 -0.811 RESID 472 (R): CA 61.081 61.081 59.380 1.701 RESID 472 (R): CB 29.813 29.813 28.712 1.101 RESID 472 (R): H 8.427 8.427 8.218 0.209 RESID 473 (T): N 114.788 114.788 116.210 -1.422 RESID 473 (T): HA 3.762 3.762 4.045 -0.283 RESID 473 (T): CA 66.512 66.512 65.139 1.373 RESID 473 (T): CB 68.939 68.939 68.479 0.460 RESID 473 (T): H 7.781 7.781 7.544 0.237 RESID 474 (L): N 120.563 120.563 120.982 -0.419 RESID 474 (L): HA 3.768 3.768 4.018 -0.250 RESID 474 (L): CA 58.275 58.275 58.267 0.008 RESID 474 (L): CB 42.664 42.664 41.527 1.137 RESID 474 (L): H 7.467 7.467 7.792 -0.325 RESID 475 (F): N 114.134 114.134 118.071 -3.937 RESID 475 (F): HA 3.770 3.770 4.457 -0.687 RESID 475 (F): CA 61.618 61.618 58.826 2.792 RESID 475 (F): CB 38.122 38.122 38.096 0.026 RESID 475 (F): H 7.983 7.983 8.766 -0.783 RESID 476 (A): N 125.602 125.602 120.059 5.543 RESID 476 (A): HA 4.301 4.301 3.501 0.800 RESID 476 (A): CA 54.154 54.154 52.700 1.454 RESID 476 (A): CB 18.030 18.030 18.407 -0.377 RESID 476 (A): H 8.591 8.591 7.624 0.967 RESID 477 (N): N 115.515 115.515 113.307 2.208 RESID 477 (N): HA 4.533 4.533 4.744 -0.211 RESID 477 (N): CA 54.536 54.536 53.614 0.922 RESID 477 (N): CB 37.899 37.899 39.600 -1.701 RESID 477 (N): H 7.942 7.942 7.754 0.188 RESID 478 (T): N 107.903 107.903 112.502 -4.599 RESID 478 (T): HA 4.315 4.315 4.304 0.011 RESID 478 (T): CA 63.079 63.079 64.227 -1.148 RESID 478 (T): CB 71.023 71.023 69.380 1.643 RESID 478 (T): H 7.250 7.250 7.321 -0.071 RESID 479 (G): N 107.479 107.479 107.879 -0.400 RESID 479 (G): CA 44.851 44.851 44.908 -0.057 RESID 479 (G): H 7.945 7.945 7.800 0.145 RESID 480 (G): N 105.949 105.949 109.089 -3.140 RESID 480 (G): CA 43.583 43.583 44.420 -0.837 RESID 480 (G): H 6.830 6.830 7.681 -0.851 RESID 481 (T): N 115.776 115.776 112.922 2.854 RESID 481 (T): HA 4.343 4.343 4.787 -0.444 RESID 481 (T): CA 62.206 62.206 62.722 -0.516 RESID 481 (T): CB 70.754 70.754 69.250 1.504 RESID 481 (T): H 9.195 9.195 8.267 0.928 RESID 482 (V): N 124.673 124.673 121.567 3.106 RESID 482 (V): HA 4.118 4.118 4.344 -0.226 RESID 482 (V): CA 62.500 62.500 62.220 0.280 RESID 482 (V): CB 30.909 30.909 33.400 -2.490 RESID 482 (V): H 8.598 8.598 7.769 0.829 RESID 483 (K): N 127.687 127.687 119.803 7.884 RESID 483 (K): HA 4.153 4.153 3.896 0.257 RESID 483 (K): CA 55.958 55.958 57.093 -1.135 RESID 483 (K): CB 33.242 33.242 29.966 3.276 RESID 483 (K): H 9.126 9.126 8.030 1.096 RESID 484 (A): N 117.315 117.315 121.452 -4.137 RESID 484 (A): HA 4.422 4.422 4.134 0.288 RESID 484 (A): CA 52.026 52.026 52.874 -0.848 RESID 484 (A): CB 22.169 22.169 19.653 2.516 RESID 484 (A): H 7.659 7.659 7.555 0.104 RESID 485 (F): N 120.002 120.002 124.586 -4.584 RESID 485 (F): HA 4.735 4.735 5.567 -0.832 RESID 485 (F): CA 57.371 57.371 56.237 1.134 RESID 485 (F): CB 43.341 43.341 41.942 1.399 RESID 485 (F): H 8.343 8.343 8.399 -0.056 RESID 486 (K): N 126.958 126.958 128.267 -1.309 RESID 486 (K): HA 4.146 4.146 4.245 -0.099 RESID 486 (K): CA 56.021 56.021 54.085 1.936 RESID 486 (K): CB 36.627 36.627 35.374 1.253 RESID 486 (K): H 7.970 7.970 8.767 -0.797 RESID 487 (F): N 125.035 125.035 120.060 4.975 RESID 487 (F): HA 4.473 4.473 4.862 -0.389 RESID 487 (F): CA 59.255 59.255 54.689 4.566 RESID 487 (F): CB 40.457 40.457 40.554 -0.097 RESID 487 (F): H 8.775 8.775 7.205 1.570 RESID 492 (K): N 114.927 114.927 118.426 -3.499 RESID 492 (K): CB 32.956 32.956 31.970 0.986 RESID 492 (K): H 8.096 8.096 8.643 -0.547 RESID 493 (M): N 112.539 112.539 115.227 -2.688 RESID 493 (M): HA 5.230 5.230 4.862 0.368 RESID 493 (M): CA 53.413 53.413 54.295 -0.882 RESID 493 (M): CB 32.195 32.195 37.277 -5.082 RESID 493 (M): H 7.738 7.738 7.637 0.101 RESID 494 (A): N 119.907 119.907 120.317 -0.410 RESID 494 (A): CB 24.557 24.557 22.454 2.103 RESID 494 (A): H 8.758 8.758 8.602 0.156 RESID 495 (L): N 118.547 118.547 115.827 2.720 RESID 495 (L): HA 4.430 4.430 5.298 -0.868 RESID 495 (L): CA 55.205 55.205 53.748 1.457 RESID 495 (L): CB 45.542 45.542 45.534 0.008 RESID 495 (L): H 8.263 8.263 8.417 -0.154 RESID 496 (L): N 120.496 120.496 119.416 1.080 RESID 496 (L): HA 5.089 5.089 5.476 -0.387 RESID 496 (L): CA 52.949 52.949 53.862 -0.913 RESID 496 (L): CB 45.607 45.607 46.043 -0.436 RESID 496 (L): H 8.391 8.391 8.999 -0.608 RESID 497 (Q): N 127.280 127.280 120.623 6.657 RESID 497 (Q): HA 5.087 5.087 5.043 0.044 RESID 497 (Q): CA 54.147 54.147 54.532 -0.385 RESID 497 (Q): CB 32.584 32.584 31.916 0.668 RESID 497 (Q): H 8.728 8.728 8.429 0.299 RESID 498 (M): N 124.717 124.717 123.924 0.793 RESID 498 (M): HA 5.665 5.665 4.643 1.022 RESID 498 (M): CA 52.930 52.930 54.237 -1.307 RESID 498 (M): CB 31.133 31.133 34.208 -3.075 RESID 498 (M): H 8.678 8.678 8.420 0.258 RESID 499 (A): N 118.759 118.759 123.982 -5.223 RESID 499 (A): HA 3.912 3.912 4.299 -0.387 RESID 499 (A): CA 55.801 55.801 53.818 1.983 RESID 499 (A): CB 19.594 19.594 19.411 0.183 RESID 499 (A): H 8.139 8.139 8.568 -0.429 RESID 500 (T): N 99.768 99.768 109.387 -9.619 RESID 500 (T): HA 4.722 4.722 4.521 0.201 RESID 500 (T): CA 58.087 58.087 59.280 -1.193 RESID 500 (T): H 6.939 6.939 7.260 -0.321 RESID 501 (V): N 121.001 121.001 123.511 -2.510 RESID 501 (V): HA 3.372 3.372 3.918 -0.546 RESID 501 (V): CA 66.115 66.115 65.777 0.338 RESID 501 (V): CB 31.556 31.556 31.912 -0.356 RESID 501 (V): H 8.712 8.712 8.695 0.017 RESID 502 (E): N 118.994 118.994 119.041 -0.047 RESID 502 (E): HA 3.891 3.891 4.042 -0.151 RESID 502 (E): CA 61.141 61.141 59.745 1.396 RESID 502 (E): CB 29.023 29.023 28.408 0.615 RESID 502 (E): H 8.602 8.602 8.382 0.220 RESID 503 (E): N 118.481 118.481 119.219 -0.738 RESID 503 (E): HA 3.936 3.936 4.262 -0.326 RESID 503 (E): CA 58.747 58.747 58.659 0.088 RESID 503 (E): CB 28.055 28.055 28.866 -0.811 RESID 503 (E): H 7.921 7.921 8.771 -0.850 RESID 504 (A): N 124.527 124.527 124.316 0.211 RESID 504 (A): HA 4.186 4.186 4.178 0.007 RESID 504 (A): CA 55.880 55.880 55.583 0.297 RESID 504 (A): CB 19.569 19.569 18.557 1.012 RESID 504 (A): H 7.828 7.828 8.336 -0.508 RESID 505 (I): N 117.570 117.570 119.721 -2.151 RESID 505 (I): HA 3.593 3.593 4.017 -0.424 RESID 505 (I): CA 66.680 66.680 64.984 1.696 RESID 505 (I): CB 38.715 38.715 38.077 0.638 RESID 505 (I): H 8.648 8.648 8.674 -0.026 RESID 506 (Q): N 115.758 115.758 119.620 -3.862 RESID 506 (Q): HA 3.696 3.696 4.222 -0.526 RESID 506 (Q): CA 58.302 58.302 58.330 -0.028 RESID 506 (Q): CB 28.270 28.270 28.284 -0.014 RESID 506 (Q): H 7.389 7.389 8.312 -0.923 RESID 507 (A): N 117.991 117.991 123.527 -5.536 RESID 507 (A): HA 3.925 3.925 4.175 -0.250 RESID 507 (A): CA 55.336 55.336 55.430 -0.094 RESID 507 (A): CB 18.673 18.673 18.761 -0.087 RESID 507 (A): H 8.046 8.046 8.266 -0.220 RESID 508 (L): N 119.278 119.278 117.961 1.317 RESID 508 (L): HA 3.592 3.592 4.184 -0.592 RESID 508 (L): CA 60.597 60.597 57.678 2.918 RESID 508 (L): CB 42.028 42.028 40.655 1.373 RESID 508 (L): H 8.303 8.303 8.495 -0.192 RESID 509 (I): N 116.682 116.682 121.097 -4.415 RESID 509 (I): HA 3.397 3.397 3.711 -0.314 RESID 509 (I): CA 66.254 66.254 66.077 0.177 RESID 509 (I): CB 38.282 38.282 37.794 0.488 RESID 509 (I): H 7.923 7.923 8.241 -0.318 RESID 510 (D): N 116.726 116.726 120.042 -3.316 RESID 510 (D): HA 4.517 4.517 4.547 -0.030 RESID 510 (D): CA 57.409 57.409 56.905 0.504 RESID 510 (D): CB 41.673 41.673 41.537 0.136 RESID 510 (D): H 7.985 7.985 8.011 -0.026 RESID 511 (L): N 115.930 115.930 117.474 -1.544 RESID 511 (L): HA 4.516 4.516 4.737 -0.221 RESID 511 (L): CA 54.594 54.594 54.539 0.055 RESID 511 (L): CB 42.305 42.305 41.956 0.349 RESID 511 (L): H 8.486 8.486 8.101 0.385 RESID 512 (H): N 120.091 120.091 120.687 -0.596 RESID 512 (H): HA 4.333 4.333 4.142 0.191 RESID 512 (H): CA 60.213 60.213 59.914 0.298 RESID 512 (H): CB 30.717 30.717 29.982 0.735 RESID 512 (H): H 8.426 8.426 7.899 0.527 RESID 513 (N): N 123.067 123.067 114.641 8.426 RESID 513 (N): HA 4.058 4.058 4.495 -0.437 RESID 513 (N): CA 55.184 55.184 52.695 2.489 RESID 513 (N): CB 39.154 39.154 38.758 0.396 RESID 513 (N): H 8.513 8.513 8.263 0.250 RESID 514 (Y): N 122.626 122.626 121.575 1.051 RESID 514 (Y): HA 3.901 3.901 4.670 -0.769 RESID 514 (Y): CA 60.423 60.423 57.462 2.961 RESID 514 (Y): CB 40.096 40.096 38.628 1.468 RESID 514 (Y): H 8.179 8.179 8.035 0.144 RESID 515 (N): N 124.311 124.311 119.832 4.479 RESID 515 (N): HA 3.976 3.976 4.704 -0.728 RESID 515 (N): CA 53.133 53.133 53.286 -0.153 RESID 515 (N): CB 36.664 36.664 40.060 -3.396 RESID 515 (N): H 7.942 7.942 8.652 -0.710 RESID 516 (L): N 126.151 126.151 118.896 7.255 RESID 516 (L): HA 4.292 4.292 4.226 0.066 RESID 516 (L): CA 54.941 54.941 55.645 -0.703 RESID 516 (L): CB 42.681 42.681 39.157 3.524 RESID 516 (L): H 8.227 8.227 8.681 -0.454 RESID 517 (G): N 106.864 106.864 104.294 2.570 RESID 517 (G): CA 44.123 44.123 44.426 -0.303 RESID 517 (G): H 7.724 7.724 7.247 0.477 RESID 518 (E): N 116.706 116.706 119.286 -2.580 RESID 518 (E): HA 3.790 3.790 3.950 -0.160 RESID 518 (E): CA 57.430 57.430 58.360 -0.930 RESID 518 (E): CB 27.806 27.806 29.031 -1.225 RESID 518 (E): H 8.788 8.788 8.644 0.144 RESID 519 (N): N 112.693 112.693 114.493 -1.800 RESID 519 (N): HA 4.070 4.070 4.836 -0.766 RESID 519 (N): CA 54.406 54.406 52.722 1.684 RESID 519 (N): CB 37.807 37.807 39.977 -2.170 RESID 519 (N): H 8.747 8.747 7.737 1.010 RESID 520 (H): N 117.678 117.678 119.607 -1.929 RESID 520 (H): HA 4.512 4.512 4.053 0.459 RESID 520 (H): CA 55.764 55.764 57.663 -1.899 RESID 520 (H): CB 28.746 28.746 26.684 2.062 RESID 520 (H): H 7.777 7.777 7.637 0.140 RESID 521 (H): N 120.985 120.985 111.409 9.576 RESID 521 (H): HA 4.838 4.838 4.193 0.645 RESID 521 (H): CA 54.557 54.557 55.767 -1.210 RESID 521 (H): CB 28.853 28.853 28.072 0.781 RESID 521 (H): H 8.348 8.348 8.615 -0.267 RESID 522 (L): HA 4.215 4.215 3.973 0.242 RESID 522 (L): CA 55.175 55.175 57.483 -2.308 RESID 522 (L): CB 43.513 43.513 42.280 1.233 RESID 523 (R): N 125.142 125.142 111.446 13.696 RESID 523 (R): HA 5.185 5.185 4.162 1.023 RESID 523 (R): CA 54.569 54.569 54.579 -0.010 RESID 523 (R): CB 31.066 31.066 32.244 -1.178 RESID 523 (R): H 8.390 8.390 7.936 0.454 RESID 524 (V): N 126.763 126.763 119.340 7.423 RESID 524 (V): HA 4.959 4.959 5.120 -0.161 RESID 524 (V): CA 61.518 61.518 60.714 0.804 RESID 524 (V): CB 34.226 34.226 33.630 0.596 RESID 524 (V): H 10.635 10.635 8.152 2.483 RESID 525 (S): N 121.217 121.217 119.089 2.128 RESID 525 (S): HA 4.280 4.280 4.411 -0.131 RESID 525 (S): CA 56.945 56.945 56.416 0.528 RESID 525 (S): CB 65.588 65.588 65.457 0.131 RESID 525 (S): H 8.981 8.981 9.050 -0.069 RESID 526 (F): N 118.805 118.805 120.663 -1.858 RESID 526 (F): HA 4.909 4.909 5.100 -0.191 RESID 526 (F): CA 58.345 58.345 59.203 -0.858 RESID 526 (F): CB 39.681 39.681 39.791 -0.110 RESID 526 (F): H 7.861 7.861 8.376 -0.515 RESID 527 (S): N 111.583 111.583 114.920 -3.337 RESID 527 (S): HA 4.308 4.308 4.696 -0.388 RESID 527 (S): CA 56.622 56.622 56.347 0.275 RESID 527 (S): CB 64.804 64.804 64.618 0.186 RESID 527 (S): H 8.308 8.308 8.490 -0.182 RESID 528 (K): N 125.762 125.762 121.670 4.092 RESID 528 (K): HA 3.935 3.935 4.355 -0.420 RESID 528 (K): CA 56.234 56.234 56.736 -0.502 RESID 528 (K): CB 32.598 32.598 32.328 0.270 RESID 528 (K): H 7.676 7.676 8.477 -0.801 RESID 529 (S): N 115.630 115.630 115.886 -0.256 RESID 529 (S): HA 4.356 4.356 4.458 -0.102 RESID 529 (S): CA 58.359 58.359 59.000 -0.641 RESID 529 (S): CB 64.509 64.509 63.632 0.878 RESID 529 (S): H 8.056 8.056 7.622 0.434 RESID 530 (T): N 113.182 113.182 111.541 1.641 RESID 530 (T): HA 4.338 4.338 4.752 -0.414 RESID 530 (T): CA 60.579 60.579 61.161 -0.582 RESID 530 (T): CB 70.753 70.753 71.146 -0.393 RESID 530 (T): H 7.895 7.895 8.223 -0.328 N HA C CA CB H RESID 333 (S): 1.261 0.236 ----- -2.975 0.755 -0.569 RESID 334 (A): 5.057 -0.146 ----- -1.018 -0.700 0.914 RESID 335 (G): 4.486 ----- ----- 0.241 ----- 0.523 RESID 336 (G): -1.774 ----- ----- 0.108 ----- 0.338 RESID 337 (N): -2.547 -0.122 ----- 1.179 -2.569 -0.803 RESID 338 (T): -3.491 -0.115 ----- -1.239 1.365 -0.171 RESID 339 (V): 9.559 ----- ----- ----- -3.897 1.057 RESID 340 (L): 5.077 0.090 ----- -1.745 -0.576 0.630 RESID 341 (L): -5.315 -0.109 ----- 0.502 -1.627 0.238 RESID 342 (V): 9.888 0.143 ----- -0.184 -1.825 0.644 RESID 343 (S): 2.681 0.494 ----- 1.044 0.376 0.513 RESID 344 (N): -3.033 -0.100 ----- 0.245 1.456 -0.782 RESID 345 (L): -5.451 -0.243 ----- -0.220 -0.232 -0.047 RESID 346 (N): -0.596 -0.279 ----- -0.737 -0.639 -0.074 RESID 347 (E): 9.544 -0.094 ----- 0.999 1.701 0.772 RESID 348 (E): -0.090 -0.249 ----- 0.997 -0.938 -0.939 RESID 349 (M): -2.142 -0.207 ----- -1.560 -0.275 -1.227 RESID 350 (V): -6.684 -0.223 ----- 0.891 2.589 -0.030 RESID 351 (T): -5.772 0.430 ----- -4.879 ----- -0.811 RESID 352 (P): ----- -0.447 ----- 4.513 ----- ----- RESID 353 (Q): -3.560 -0.203 ----- -0.039 0.246 -0.534 RESID 354 (S): 0.167 0.007 ----- -1.419 0.435 -0.263 RESID 355 (L): -0.614 -0.032 ----- -0.401 0.663 -0.377 RESID 356 (F): -0.365 -0.643 ----- 0.569 -0.953 0.599 RESID 357 (T): -1.157 -0.289 ----- 1.550 0.117 -0.247 RESID 358 (L): -5.898 0.020 ----- 0.187 1.486 -0.116 RESID 359 (F): -1.939 -0.469 ----- 0.914 -0.751 0.369 RESID 360 (G): 0.310 ----- ----- -0.759 ----- -0.257 RESID 361 (V): -2.927 -0.475 ----- 0.543 0.457 -0.682 RESID 362 (Y): -5.072 -0.177 ----- -0.405 2.302 -0.905 RESID 363 (G): 0.219 ----- ----- -0.041 ----- 0.642 RESID 364 (D): -1.954 -0.001 ----- -1.716 ----- 0.464 RESID 366 (Q): -1.300 -0.157 ----- -1.671 -1.074 0.670 RESID 367 (R): -2.727 0.837 ----- -0.333 1.193 -0.669 RESID 368 (V): 1.321 0.285 ----- 0.024 0.923 0.066 RESID 369 (K): 3.499 0.211 ----- -0.714 ----- 0.370 RESID 370 (I): 6.967 -0.298 ----- 4.459 -1.936 0.127 RESID 371 (L): 5.364 -0.801 ----- 0.511 ----- -0.807 RESID 376 (D): -9.045 -0.350 ----- -2.806 1.117 -0.800 RESID 377 (S): -3.926 0.547 ----- 0.005 2.061 -0.252 RESID 378 (A): -2.617 0.460 ----- -1.214 2.209 0.452 RESID 379 (L): -2.532 0.359 ----- -2.345 -1.288 0.238 RESID 380 (I): -6.328 0.188 ----- -0.524 0.546 -0.065 RESID 381 (Q): 6.511 0.155 ----- -0.329 -0.750 -0.068 RESID 382 (M): 4.709 0.518 ----- -1.036 -4.654 0.314 RESID 383 (A): -3.411 -0.229 ----- 2.456 0.886 -1.278 RESID 384 (D): -6.965 0.107 ----- -1.411 2.889 -1.297 RESID 385 (G): 0.192 ----- ----- 0.445 ----- 0.339 RESID 386 (N): 7.140 -0.306 ----- 2.692 -1.277 0.197 RESID 387 (Q): 2.716 -0.641 ----- 1.930 ----- 0.240 RESID 388 (S): -5.414 -0.203 ----- 0.610 -1.481 -0.893 RESID 389 (Q): -1.418 -0.495 ----- 0.824 0.931 -1.447 RESID 390 (L): -2.310 -0.347 ----- 0.495 1.714 -0.259 RESID 391 (A): -3.444 -0.632 ----- 0.019 0.085 -0.221 RESID 392 (M): -4.586 -0.575 ----- 1.870 1.160 -0.160 RESID 393 (N): -2.631 -0.311 ----- -0.324 -0.550 -0.151 RESID 394 (H): -3.550 0.046 ----- -1.625 0.304 -0.783 RESID 395 (L): -4.638 0.022 ----- -0.252 0.862 -0.209 RESID 396 (N): -4.495 -0.536 ----- 1.791 0.568 -0.736 RESID 397 (G): 8.297 ----- ----- 0.644 ----- 1.290 RESID 398 (Q): -2.029 0.070 ----- -1.439 -1.713 -0.484 RESID 399 (K): -1.140 0.599 ----- -1.950 2.521 0.348 RESID 400 (M): 7.373 -0.547 ----- -0.386 1.585 0.558 RESID 401 (Y): 10.577 -0.358 ----- -0.845 -5.044 2.519 RESID 402 (G): -5.079 ----- ----- 0.687 ----- 1.026 RESID 403 (K): 1.981 -0.066 ----- -1.188 0.496 -0.071 RESID 404 (I): -1.582 0.039 ----- -0.431 -0.436 -0.585 RESID 405 (I): 5.791 ----- ----- ----- 2.891 1.236 RESID 406 (R): -2.895 0.535 ----- -2.546 0.395 0.232 RESID 407 (V): -0.644 0.059 ----- 0.035 -1.853 0.786 RESID 408 (T): 2.917 0.084 ----- -0.757 0.062 -0.111 RESID 409 (L): -1.450 -0.125 ----- 1.367 0.413 -0.182 RESID 410 (S): -1.867 -0.094 ----- -1.446 0.394 -0.096 RESID 414 (T): -0.942 -0.358 ----- -0.930 0.085 -0.605 RESID 415 (V): 1.286 -0.283 ----- -1.095 -0.922 0.184 RESID 416 (Q): 4.777 -0.293 ----- -0.054 1.085 0.067 RESID 417 (L): 2.387 0.309 ----- -2.589 -0.089 0.241 RESID 418 (P): ----- -0.017 ----- -0.809 -0.335 ----- RESID 419 (R): 0.718 -0.274 ----- 1.343 -0.503 0.537 RESID 420 (E): 0.814 -0.106 ----- -0.844 0.013 -0.325 RESID 421 (G): 4.682 ----- ----- 0.724 ----- 0.387 RESID 422 (L): -0.239 -0.533 ----- 0.643 0.134 -0.166 RESID 423 (D): 0.941 0.196 ----- -1.739 0.602 -0.278 RESID 424 (D): 5.510 0.105 ----- -0.928 0.548 -0.473 RESID 425 (Q): 0.408 -0.443 ----- -0.341 -4.279 0.183 RESID 426 (G): -1.599 ----- ----- -0.134 ----- 0.009 RESID 427 (L): -0.501 -0.113 ----- -0.452 1.896 -0.173 RESID 428 (T): 3.481 0.713 ----- 0.062 -1.297 0.544 RESID 429 (K): 1.981 -0.071 ----- -1.321 2.293 0.147 RESID 430 (D): -2.337 0.130 ----- 0.746 3.290 -0.147 RESID 431 (F): 4.153 0.390 ----- 1.298 4.003 0.735 RESID 432 (G): -1.205 ----- ----- 0.607 ----- 0.212 RESID 433 (N): -1.358 0.276 ----- -0.493 -0.701 1.307 RESID 434 (S): -0.712 -0.352 ----- -2.181 0.832 -1.126 RESID 435 (P): ----- -0.020 ----- -0.710 ----- ----- RESID 436 (L): 6.005 -1.078 ----- 0.612 -0.401 0.570 RESID 437 (H): 1.355 -0.715 ----- 0.282 -2.348 -0.682 RESID 438 (R): 3.146 ----- ----- ----- ----- 0.577 RESID 439 (F): -3.214 0.015 ----- -1.511 -2.125 0.695 RESID 443 (G): 1.948 ----- ----- 0.498 ----- 0.448 RESID 449 (N): 3.001 ----- ----- ----- ----- -0.422 RESID 450 (I): 8.473 -0.697 ----- 0.406 -2.211 0.205 RESID 451 (F): 5.332 ----- ----- ----- -0.236 -0.694 RESID 453 (P): ----- -0.740 ----- 0.802 ----- ----- RESID 454 (S): -0.757 -0.164 ----- -1.824 -0.378 -1.104 RESID 455 (A): -3.473 -0.419 ----- 0.056 -1.420 -0.325 RESID 456 (T): -2.341 -0.577 ----- 1.030 -2.852 0.495 RESID 457 (L): 2.747 0.187 ----- -2.183 1.483 -0.032 RESID 458 (H): -4.490 0.066 ----- -1.742 0.691 -0.280 RESID 459 (L): 8.073 0.322 ----- -0.175 -1.255 0.504 RESID 460 (S): -3.720 0.467 ----- -0.046 2.270 0.276 RESID 461 (N): -6.657 -0.304 ----- -0.246 -0.570 -0.072 RESID 462 (I): -4.433 -0.269 ----- 0.845 -1.021 0.032 RESID 464 (P): ----- -0.126 ----- 0.017 -0.403 ----- RESID 465 (S): -4.891 -0.230 ----- -0.163 -0.624 -0.414 RESID 466 (V): 1.825 -0.128 ----- 1.554 -0.806 0.040 RESID 467 (A): -0.487 0.011 ----- -1.064 0.384 0.874 RESID 468 (E): 2.596 -0.868 ----- 0.465 -1.099 0.161 RESID 469 (E): -1.347 -0.578 ----- 1.766 -0.165 0.423 RESID 470 (D): -3.725 -0.535 ----- 1.361 -2.617 -1.461 RESID 471 (L): -3.634 0.065 ----- -0.121 ----- -1.524 RESID 472 (R): -0.398 -0.811 ----- 1.701 1.101 0.209 RESID 473 (T): -1.422 -0.283 ----- 1.373 0.460 0.237 RESID 474 (L): -0.419 -0.250 ----- 0.008 1.137 -0.325 RESID 475 (F): -3.937 -0.687 ----- 2.792 0.026 -0.783 RESID 476 (A): 5.543 0.800 ----- 1.454 -0.377 0.967 RESID 477 (N): 2.208 -0.211 ----- 0.922 -1.701 0.188 RESID 478 (T): -4.599 0.011 ----- -1.148 1.643 -0.071 RESID 479 (G): -0.400 ----- ----- -0.057 ----- 0.145 RESID 480 (G): -3.140 ----- ----- -0.837 ----- -0.851 RESID 481 (T): 2.854 -0.444 ----- -0.516 1.504 0.928 RESID 482 (V): 3.106 -0.226 ----- 0.280 -2.490 0.829 RESID 483 (K): 7.884 0.257 ----- -1.135 3.276 1.096 RESID 484 (A): -4.137 0.288 ----- -0.848 2.516 0.104 RESID 485 (F): -4.584 -0.832 ----- 1.134 1.399 -0.056 RESID 486 (K): -1.309 -0.099 ----- 1.936 1.253 -0.797 RESID 487 (F): 4.975 -0.389 ----- 4.566 -0.097 1.570 RESID 492 (K): -3.499 ----- ----- ----- 0.986 -0.547 RESID 493 (M): -2.688 0.368 ----- -0.882 -5.082 0.101 RESID 494 (A): -0.410 ----- ----- ----- 2.103 0.156 RESID 495 (L): 2.720 -0.868 ----- 1.457 0.008 -0.154 RESID 496 (L): 1.080 -0.387 ----- -0.913 -0.436 -0.608 RESID 497 (Q): 6.657 0.044 ----- -0.385 0.668 0.299 RESID 498 (M): 0.793 1.022 ----- -1.307 -3.075 0.258 RESID 499 (A): -5.223 -0.387 ----- 1.983 0.183 -0.429 RESID 500 (T): -9.619 0.201 ----- -1.193 ----- -0.321 RESID 501 (V): -2.510 -0.546 ----- 0.338 -0.356 0.017 RESID 502 (E): -0.047 -0.151 ----- 1.396 0.615 0.220 RESID 503 (E): -0.738 -0.326 ----- 0.088 -0.811 -0.850 RESID 504 (A): 0.211 0.007 ----- 0.297 1.012 -0.508 RESID 505 (I): -2.151 -0.424 ----- 1.696 0.638 -0.026 RESID 506 (Q): -3.862 -0.526 ----- -0.028 -0.014 -0.923 RESID 507 (A): -5.536 -0.250 ----- -0.094 -0.087 -0.220 RESID 508 (L): 1.317 -0.592 ----- 2.918 1.373 -0.192 RESID 509 (I): -4.415 -0.314 ----- 0.177 0.488 -0.318 RESID 510 (D): -3.316 -0.030 ----- 0.504 0.136 -0.026 RESID 511 (L): -1.544 -0.221 ----- 0.055 0.349 0.385 RESID 512 (H): -0.596 0.191 ----- 0.298 0.735 0.527 RESID 513 (N): 8.426 -0.437 ----- 2.489 0.396 0.250 RESID 514 (Y): 1.051 -0.769 ----- 2.961 1.468 0.144 RESID 515 (N): 4.479 -0.728 ----- -0.153 -3.396 -0.710 RESID 516 (L): 7.255 0.066 ----- -0.703 3.524 -0.454 RESID 517 (G): 2.570 ----- ----- -0.303 ----- 0.477 RESID 518 (E): -2.580 -0.160 ----- -0.930 -1.225 0.144 RESID 519 (N): -1.800 -0.766 ----- 1.684 -2.170 1.010 RESID 520 (H): -1.929 0.459 ----- -1.899 2.062 0.140 RESID 521 (H): 9.576 0.645 ----- -1.210 0.781 -0.267 RESID 522 (L): ----- 0.242 ----- -2.308 1.233 ----- RESID 523 (R): 13.696 1.023 ----- -0.010 -1.178 0.454 RESID 524 (V): 7.423 -0.161 ----- 0.804 0.596 2.483 RESID 525 (S): 2.128 -0.131 ----- 0.528 0.131 -0.069 RESID 526 (F): -1.858 -0.191 ----- -0.858 -0.110 -0.515 RESID 527 (S): -3.337 -0.388 ----- 0.275 0.186 -0.182 RESID 528 (K): 4.092 -0.420 ----- -0.502 0.270 -0.801 RESID 529 (S): -0.256 -0.102 ----- -0.641 0.878 0.434 RESID 530 (T): 1.641 -0.414 ----- -0.582 -0.393 -0.328 DATA CS_STAT_INFO N RMS: 4.279 ppm Count: 171 Average Difference: -0.121 +/- 4.290 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 184 Average Difference: 0.109 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.394 ppm Count: 170 Average Difference: -0.007 +/- 1.398 ppm DATA CS_STAT_INFO CB RMS: 1.630 ppm Count: 151 Average Difference: -0.027 +/- 1.636 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 171 Average Difference: -0.004 +/- 0.651 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 332 (V): N 118.436 118.436 115.554 2.882 RESID 332 (V): HA 4.090 4.090 4.514 -0.424 RESID 332 (V): CA 62.221 62.221 59.275 2.946 RESID 332 (V): CB 32.555 32.555 34.905 -2.350 RESID 332 (V): H 8.152 8.152 7.272 0.880 RESID 333 (S): N 118.633 118.633 117.490 1.143 RESID 333 (S): HA 4.393 4.393 4.337 0.056 RESID 333 (S): CA 57.748 57.748 60.429 -2.682 RESID 333 (S): CB 63.948 63.948 62.844 1.104 RESID 333 (S): H 8.330 8.330 8.990 -0.660 RESID 334 (A): N 125.671 125.671 119.705 5.966 RESID 334 (A): HA 4.280 4.280 4.569 -0.289 RESID 334 (A): CA 52.671 52.671 52.681 -0.010 RESID 334 (A): CB 19.334 19.334 20.110 -0.776 RESID 334 (A): H 8.302 8.302 7.919 0.383 RESID 335 (G): N 106.835 106.835 104.771 2.064 RESID 335 (G): CA 45.204 45.204 45.086 0.118 RESID 335 (G): H 8.216 8.216 8.181 0.035 RESID 336 (G): N 107.412 107.412 109.013 -1.601 RESID 336 (G): CA 45.221 45.221 45.438 -0.217 RESID 336 (G): H 8.117 8.117 7.864 0.253 RESID 337 (N): N 116.088 116.088 118.440 -2.352 RESID 337 (N): HA 4.771 4.771 4.900 -0.129 RESID 337 (N): CA 53.610 53.610 52.571 1.039 RESID 337 (N): CB 37.748 37.748 40.323 -2.575 RESID 337 (N): H 8.468 8.468 9.181 -0.713 RESID 338 (T): N 107.842 107.842 112.296 -4.454 RESID 338 (T): HA 3.999 3.999 4.042 -0.043 RESID 338 (T): CA 62.393 62.393 63.904 -1.511 RESID 338 (T): CB 69.303 69.303 67.930 1.373 RESID 338 (T): H 8.064 8.064 8.157 -0.093 RESID 339 (V): N 121.584 121.584 111.620 9.964 RESID 339 (V): CB 32.196 32.196 35.955 -3.759 RESID 339 (V): H 8.432 8.432 7.190 1.242 RESID 340 (L): N 127.153 127.153 123.544 3.609 RESID 340 (L): HA 4.776 4.776 4.675 0.101 RESID 340 (L): CA 52.754 52.754 54.466 -1.712 RESID 340 (L): CB 44.527 44.527 45.388 -0.861 RESID 340 (L): H 9.169 9.169 8.601 0.568 RESID 341 (L): N 122.293 122.293 127.567 -5.274 RESID 341 (L): HA 5.043 5.043 4.648 0.395 RESID 341 (L): CA 53.937 53.937 53.782 0.155 RESID 341 (L): CB 43.440 43.440 44.307 -0.867 RESID 341 (L): H 9.002 9.002 8.771 0.231 RESID 342 (V): N 128.575 128.575 117.094 11.481 RESID 342 (V): HA 5.284 5.284 5.107 0.177 RESID 342 (V): CA 59.533 59.533 59.709 -0.176 RESID 342 (V): CB 33.631 33.631 35.219 -1.588 RESID 342 (V): H 9.443 9.443 8.680 0.763 RESID 343 (S): N 119.193 119.193 116.997 2.196 RESID 343 (S): HA 5.434 5.434 4.861 0.573 RESID 343 (S): CA 57.054 57.054 55.743 1.311 RESID 343 (S): CB 66.320 66.320 65.381 0.939 RESID 343 (S): H 9.365 9.365 8.881 0.484 RESID 344 (N): N 116.394 116.394 119.152 -2.758 RESID 344 (N): HA 4.331 4.331 4.369 -0.038 RESID 344 (N): CA 54.458 54.458 53.755 0.703 RESID 344 (N): CB 39.089 39.089 37.675 1.414 RESID 344 (N): H 8.072 8.072 8.698 -0.626 RESID 345 (L): N 111.879 111.879 117.016 -5.137 RESID 345 (L): HA 4.143 4.143 4.413 -0.270 RESID 345 (L): CA 53.770 53.770 54.086 -0.316 RESID 345 (L): CB 42.368 42.368 42.549 -0.181 RESID 345 (L): H 8.658 8.658 7.708 0.950 RESID 346 (N): N 115.665 115.665 116.726 -1.061 RESID 346 (N): HA 4.413 4.413 4.670 -0.258 RESID 346 (N): CA 52.409 52.409 53.102 -0.694 RESID 346 (N): CB 38.190 38.190 38.926 -0.736 RESID 346 (N): H 8.315 8.315 8.393 -0.078 RESID 347 (E): N 126.441 126.441 116.533 9.908 RESID 347 (E): HA 3.837 3.837 3.958 -0.121 RESID 347 (E): CA 58.990 58.990 57.937 1.053 RESID 347 (E): CB 29.510 29.510 28.124 1.386 RESID 347 (E): H 9.104 9.104 8.630 0.474 RESID 348 (E): N 114.766 114.766 114.991 -0.225 RESID 348 (E): HA 4.130 4.130 4.441 -0.311 RESID 348 (E): CA 57.573 57.573 56.786 0.787 RESID 348 (E): CB 30.426 30.426 30.965 -0.539 RESID 348 (E): H 7.785 7.785 8.629 -0.844 RESID 349 (M): N 112.793 112.793 114.145 -1.352 RESID 349 (M): HA 4.384 4.384 4.550 -0.166 RESID 349 (M): CA 54.717 54.717 56.088 -1.371 RESID 349 (M): CB 34.761 34.761 35.047 -0.286 RESID 349 (M): H 6.924 6.924 8.148 -1.224 RESID 350 (V): N 116.816 116.816 123.538 -6.722 RESID 350 (V): HA 3.835 3.835 4.088 -0.253 RESID 350 (V): CA 64.331 64.331 63.177 1.154 RESID 350 (V): CB 31.894 31.894 29.123 2.771 RESID 350 (V): H 7.763 7.763 7.799 -0.036 RESID 351 (T): N 112.273 112.273 118.939 -6.666 RESID 351 (T): HA 4.876 4.876 4.421 0.455 RESID 351 (T): CA 58.264 58.264 63.266 -5.002 RESID 351 (T): H 7.292 7.292 8.099 -0.807 RESID 352 (P): HA 4.189 4.189 4.653 -0.464 RESID 352 (P): CA 66.940 66.940 62.220 4.720 RESID 353 (Q): N 114.210 114.210 117.962 -3.752 RESID 353 (Q): HA 4.033 4.033 4.254 -0.221 RESID 353 (Q): CA 59.273 59.273 59.403 -0.130 RESID 353 (Q): CB 27.519 27.519 27.483 0.036 RESID 353 (Q): H 8.345 8.345 8.960 -0.615 RESID 354 (S): N 115.284 115.284 115.060 0.224 RESID 354 (S): HA 4.414 4.414 4.373 0.041 RESID 354 (S): CA 60.544 60.544 61.381 -0.837 RESID 354 (S): CB 63.176 63.176 62.986 0.190 RESID 354 (S): H 8.188 8.188 8.427 -0.239 RESID 355 (L): N 120.373 120.373 121.219 -0.846 RESID 355 (L): HA 4.199 4.199 4.224 -0.025 RESID 355 (L): CA 57.690 57.690 58.178 -0.488 RESID 355 (L): CB 41.912 41.912 41.410 0.502 RESID 355 (L): H 7.207 7.207 7.615 -0.408 RESID 356 (F): N 119.330 119.330 119.512 -0.182 RESID 356 (F): HA 3.654 3.654 4.331 -0.677 RESID 356 (F): CA 61.539 61.539 60.484 1.054 RESID 356 (F): CB 38.299 38.299 39.167 -0.868 RESID 356 (F): H 8.386 8.386 7.788 0.598 RESID 357 (T): N 114.690 114.690 115.750 -1.060 RESID 357 (T): HA 3.460 3.460 3.647 -0.187 RESID 357 (T): CA 66.041 66.041 64.788 1.253 RESID 357 (T): CB 68.582 68.582 68.447 0.135 RESID 357 (T): H 8.409 8.409 8.647 -0.238 RESID 358 (L): N 118.626 118.626 123.924 -5.298 RESID 358 (L): HA 3.920 3.920 3.903 0.017 RESID 358 (L): CA 58.493 58.493 58.327 0.166 RESID 358 (L): CB 42.853 42.853 41.221 1.632 RESID 358 (L): H 7.857 7.857 7.944 -0.087 RESID 359 (F): N 113.525 113.525 113.551 -0.026 RESID 359 (F): HA 3.808 3.808 4.389 -0.581 RESID 359 (F): CA 61.696 61.696 60.367 1.329 RESID 359 (F): CB 37.617 37.617 38.617 -1.000 RESID 359 (F): H 8.560 8.560 8.154 0.406 RESID 360 (G): N 107.015 107.015 106.646 0.369 RESID 360 (G): CA 45.118 45.118 45.391 -0.273 RESID 360 (G): H 7.369 7.369 7.721 -0.352 RESID 361 (V): N 117.398 117.398 119.368 -1.970 RESID 361 (V): HA 3.130 3.130 4.012 -0.882 RESID 361 (V): CA 65.171 65.171 63.645 1.526 RESID 361 (V): CB 32.535 32.535 32.834 -0.299 RESID 361 (V): H 6.841 6.841 7.593 -0.752 RESID 362 (Y): N 111.888 111.888 118.972 -7.084 RESID 362 (Y): HA 4.292 4.292 4.593 -0.301 RESID 362 (Y): CA 59.403 59.403 59.642 -0.239 RESID 362 (Y): CB 40.764 40.764 38.046 2.718 RESID 362 (Y): H 7.156 7.156 8.179 -1.023 RESID 363 (G): N 103.160 103.160 103.667 -0.507 RESID 363 (G): CA 43.894 43.894 44.422 -0.528 RESID 363 (G): H 7.473 7.473 7.425 0.048 RESID 364 (D): N 116.898 116.898 120.784 -3.886 RESID 364 (D): HA 4.384 4.384 4.995 -0.611 RESID 364 (D): CA 52.647 52.647 55.423 -2.776 RESID 364 (D): H 8.083 8.083 8.213 -0.130 RESID 366 (Q): N 125.155 125.155 120.850 4.305 RESID 366 (Q): HA 4.317 4.317 4.435 -0.118 RESID 366 (Q): CA 56.211 56.211 56.903 -0.692 RESID 366 (Q): CB 29.211 29.211 32.244 -3.033 RESID 366 (Q): H 9.638 9.638 8.885 0.753 RESID 367 (R): N 112.164 112.164 115.877 -3.713 RESID 367 (R): HA 5.321 5.321 4.417 0.904 RESID 367 (R): CA 55.519 55.519 55.856 -0.337 RESID 367 (R): CB 35.695 35.695 33.720 1.975 RESID 367 (R): H 7.426 7.426 7.984 -0.558 RESID 368 (V): N 119.377 119.377 119.280 0.097 RESID 368 (V): HA 4.888 4.888 4.874 0.014 RESID 368 (V): CA 60.991 60.991 60.703 0.288 RESID 368 (V): CB 37.192 37.192 36.303 0.889 RESID 368 (V): H 8.564 8.564 8.473 0.091 RESID 369 (K): N 126.587 126.587 122.612 3.975 RESID 369 (K): HA 5.035 5.035 4.748 0.287 RESID 369 (K): CA 54.619 54.619 55.515 -0.896 RESID 369 (K): H 9.065 9.065 8.926 0.139 RESID 370 (I): N 128.806 128.806 122.277 6.529 RESID 370 (I): HA 4.065 4.065 4.345 -0.280 RESID 370 (I): CA 62.798 62.798 58.688 4.110 RESID 370 (I): CB 37.505 37.505 38.746 -1.241 RESID 370 (I): H 8.832 8.832 8.769 0.063 RESID 371 (L): N 127.476 127.476 122.422 5.054 RESID 371 (L): HA 3.937 3.937 4.835 -0.898 RESID 371 (L): CA 55.179 55.179 53.754 1.425 RESID 371 (L): H 8.020 8.020 8.535 -0.515 RESID 376 (D): N 113.413 113.413 117.963 -4.550 RESID 376 (D): HA 4.406 4.406 4.871 -0.465 RESID 376 (D): CA 52.543 52.543 54.016 -1.473 RESID 376 (D): CB 41.506 41.506 43.745 -2.239 RESID 376 (D): H 7.764 7.764 7.881 -0.117 RESID 377 (S): N 114.345 114.345 115.841 -1.496 RESID 377 (S): HA 5.792 5.792 5.063 0.729 RESID 377 (S): CA 57.539 57.539 57.476 0.063 RESID 377 (S): CB 68.010 68.010 67.449 0.561 RESID 377 (S): H 8.378 8.378 8.554 -0.176 RESID 378 (A): N 120.230 120.230 122.021 -1.791 RESID 378 (A): HA 5.170 5.170 4.715 0.455 RESID 378 (A): CA 50.108 50.108 51.511 -1.403 RESID 378 (A): CB 24.307 24.307 22.028 2.279 RESID 378 (A): H 9.189 9.189 8.925 0.264 RESID 379 (L): N 118.025 118.025 119.693 -1.668 RESID 379 (L): HA 5.450 5.450 5.217 0.233 RESID 379 (L): CA 52.336 52.336 54.028 -1.692 RESID 379 (L): CB 44.445 44.445 46.046 -1.601 RESID 379 (L): H 8.859 8.859 8.639 0.220 RESID 380 (I): N 119.985 119.985 125.429 -5.444 RESID 380 (I): HA 4.520 4.520 4.545 -0.025 RESID 380 (I): CA 59.377 59.377 59.488 -0.111 RESID 380 (I): CB 40.730 40.730 41.599 -0.869 RESID 380 (I): H 8.842 8.842 8.909 -0.067 RESID 381 (Q): N 126.746 126.746 124.290 2.456 RESID 381 (Q): HA 4.956 4.956 4.713 0.243 RESID 381 (Q): CA 54.377 54.377 55.065 -0.688 RESID 381 (Q): CB 31.211 31.211 30.723 0.488 RESID 381 (Q): H 8.647 8.647 8.765 -0.118 RESID 382 (M): N 124.864 124.864 120.645 4.219 RESID 382 (M): HA 5.228 5.228 4.708 0.520 RESID 382 (M): CA 53.089 53.089 54.152 -1.063 RESID 382 (M): CB 32.829 32.829 37.346 -4.517 RESID 382 (M): H 8.870 8.870 8.616 0.254 RESID 383 (A): N 118.520 118.520 121.578 -3.058 RESID 383 (A): HA 4.004 4.004 4.319 -0.315 RESID 383 (A): CA 55.041 55.041 52.522 2.519 RESID 383 (A): CB 19.855 19.855 18.847 1.008 RESID 383 (A): H 7.535 7.535 8.454 -0.919 RESID 384 (D): N 107.044 107.044 116.277 -9.233 RESID 384 (D): HA 4.441 4.441 4.300 0.141 RESID 384 (D): CA 52.858 52.858 54.628 -1.770 RESID 384 (D): CB 42.160 42.160 38.927 3.233 RESID 384 (D): H 7.049 7.049 8.294 -1.245 RESID 385 (G): N 104.559 104.559 103.330 1.229 RESID 385 (G): CA 45.869 45.869 45.628 0.241 RESID 385 (G): H 8.707 8.707 8.505 0.202 RESID 386 (N): N 121.978 121.978 113.999 7.979 RESID 386 (N): HA 4.459 4.459 4.737 -0.278 RESID 386 (N): CA 55.920 55.920 53.462 2.458 RESID 386 (N): CB 38.034 38.034 39.094 -1.060 RESID 386 (N): H 8.443 8.443 8.195 0.248 RESID 387 (Q): N 119.918 119.918 117.574 2.344 RESID 387 (Q): HA 3.860 3.860 4.579 -0.719 RESID 387 (Q): CA 59.168 59.168 57.976 1.192 RESID 387 (Q): H 8.608 8.608 8.559 0.049 RESID 388 (S): N 111.772 111.772 116.118 -4.346 RESID 388 (S): HA 4.063 4.063 4.311 -0.248 RESID 388 (S): CA 61.598 61.598 60.922 0.676 RESID 388 (S): CB 61.327 61.327 63.354 -2.027 RESID 388 (S): H 7.687 7.687 8.401 -0.714 RESID 389 (Q): N 119.765 119.765 121.327 -1.562 RESID 389 (Q): HA 3.757 3.757 4.204 -0.447 RESID 389 (Q): CA 59.390 59.390 58.448 0.942 RESID 389 (Q): CB 28.239 28.239 27.189 1.050 RESID 389 (Q): H 7.313 7.313 8.545 -1.232 RESID 390 (L): N 119.151 119.151 121.532 -2.381 RESID 390 (L): HA 3.809 3.809 4.176 -0.367 RESID 390 (L): CA 58.206 58.206 57.640 0.566 RESID 390 (L): CB 42.739 42.739 40.825 1.914 RESID 390 (L): H 7.873 7.873 8.007 -0.134 RESID 391 (A): N 117.955 117.955 121.481 -3.526 RESID 391 (A): HA 3.488 3.488 4.160 -0.672 RESID 391 (A): CA 55.101 55.101 55.090 0.011 RESID 391 (A): CB 18.596 18.596 18.609 -0.013 RESID 391 (A): H 8.126 8.126 8.474 -0.348 RESID 392 (M): N 115.175 115.175 119.518 -4.343 RESID 392 (M): HA 3.607 3.607 4.085 -0.478 RESID 392 (M): CA 60.013 60.013 59.399 0.614 RESID 392 (M): CB 33.087 33.087 32.709 0.379 RESID 392 (M): H 8.004 8.004 8.162 -0.158 RESID 393 (N): N 114.643 114.643 116.429 -1.786 RESID 393 (N): HA 4.147 4.147 4.432 -0.285 RESID 393 (N): CA 55.844 55.844 56.181 -0.337 RESID 393 (N): CB 38.108 38.108 38.688 -0.580 RESID 393 (N): H 8.059 8.059 8.110 -0.051 RESID 394 (H): N 113.378 113.378 116.654 -3.276 RESID 394 (H): HA 4.569 4.569 4.562 0.007 RESID 394 (H): CA 57.436 57.436 58.362 -0.926 RESID 394 (H): CB 31.380 31.380 30.986 0.394 RESID 394 (H): H 7.410 7.410 8.240 -0.830 RESID 395 (L): N 113.636 113.636 117.338 -3.702 RESID 395 (L): HA 4.311 4.311 4.373 -0.062 RESID 395 (L): CA 54.959 54.959 54.884 0.075 RESID 395 (L): CB 42.445 42.445 42.227 0.218 RESID 395 (L): H 7.928 7.928 8.075 -0.147 RESID 396 (N): N 114.468 114.468 119.868 -5.400 RESID 396 (N): HA 4.192 4.192 4.764 -0.572 RESID 396 (N): CA 56.494 56.494 54.620 1.874 RESID 396 (N): CB 39.606 39.606 39.118 0.488 RESID 396 (N): H 7.337 7.337 8.047 -0.710 RESID 397 (G): N 113.631 113.631 104.733 8.898 RESID 397 (G): CA 45.912 45.912 45.180 0.732 RESID 397 (G): H 8.691 8.691 7.663 1.028 RESID 398 (Q): N 116.743 116.743 119.296 -2.553 RESID 398 (Q): HA 4.304 4.304 4.170 0.134 RESID 398 (Q): CA 53.727 53.727 55.652 -1.925 RESID 398 (Q): CB 27.520 27.520 29.546 -2.026 RESID 398 (Q): H 7.289 7.289 7.783 -0.494 RESID 399 (K): N 118.871 118.871 119.114 -0.243 RESID 399 (K): HA 4.893 4.893 4.288 0.605 RESID 399 (K): CA 55.338 55.338 57.085 -1.747 RESID 399 (K): CB 34.045 34.045 31.312 2.733 RESID 399 (K): H 8.548 8.548 7.984 0.564 RESID 400 (M): N 121.680 121.680 114.294 7.386 RESID 400 (M): HA 4.283 4.283 4.461 -0.178 RESID 400 (M): CA 54.234 54.234 55.842 -1.608 RESID 400 (M): CB 34.079 34.079 31.898 2.182 RESID 400 (M): H 8.832 8.832 8.401 0.431 RESID 401 (Y): N 129.838 129.838 117.508 12.330 RESID 401 (Y): HA 4.367 4.367 4.626 -0.259 RESID 401 (Y): CA 58.517 58.517 59.096 -0.579 RESID 401 (Y): CB 36.199 36.199 40.349 -4.149 RESID 401 (Y): H 10.355 10.355 8.124 2.231 RESID 402 (G): N 102.206 102.206 106.369 -4.163 RESID 402 (G): CA 45.793 45.793 45.038 0.755 RESID 402 (G): H 9.111 9.111 8.260 0.851 RESID 403 (K): N 119.554 119.554 117.489 2.065 RESID 403 (K): HA 4.534 4.534 4.616 -0.082 RESID 403 (K): CA 53.944 53.944 54.971 -1.026 RESID 403 (K): CB 35.262 35.262 34.792 0.470 RESID 403 (K): H 7.511 7.511 7.591 -0.080 RESID 404 (I): N 120.369 120.369 122.058 -1.689 RESID 404 (I): HA 4.028 4.028 3.998 0.030 RESID 404 (I): CA 60.763 60.763 61.018 -0.255 RESID 404 (I): CB 36.887 36.887 37.323 -0.436 RESID 404 (I): H 8.337 8.337 8.901 -0.564 RESID 405 (I): N 125.586 125.586 120.587 4.999 RESID 405 (I): CB 39.713 39.713 36.835 2.878 RESID 405 (I): H 8.724 8.724 7.479 1.246 RESID 406 (R): N 121.668 121.668 124.551 -2.883 RESID 406 (R): HA 5.055 5.055 4.482 0.573 RESID 406 (R): CA 53.736 53.736 56.560 -2.824 RESID 406 (R): CB 31.596 31.596 31.154 0.442 RESID 406 (R): H 8.154 8.154 7.943 0.211 RESID 407 (V): N 124.189 124.189 126.471 -2.282 RESID 407 (V): HA 4.992 4.992 4.970 0.022 RESID 407 (V): CA 61.249 61.249 61.432 -0.183 RESID 407 (V): CB 34.454 34.454 36.515 -2.061 RESID 407 (V): H 8.915 8.915 8.142 0.773 RESID 408 (T): N 117.424 117.424 117.093 0.331 RESID 408 (T): HA 4.719 4.719 4.624 0.095 RESID 408 (T): CA 59.339 59.339 60.571 -1.232 RESID 408 (T): CB 71.919 71.919 72.409 -0.490 RESID 408 (T): H 8.883 8.883 8.817 0.066 RESID 409 (L): N 120.939 120.939 122.247 -1.308 RESID 409 (L): HA 4.427 4.427 4.281 0.146 RESID 409 (L): CA 55.004 55.004 54.755 0.249 RESID 409 (L): CB 42.524 42.524 41.574 0.950 RESID 409 (L): H 8.268 8.268 8.572 -0.304 RESID 410 (S): N 118.432 118.432 117.793 0.639 RESID 410 (S): HA 4.305 4.305 4.560 -0.255 RESID 410 (S): CA 57.162 57.162 57.478 -0.316 RESID 410 (S): CB 64.100 64.100 64.283 -0.183 RESID 410 (S): H 8.428 8.428 8.401 0.027 RESID 414 (T): N 108.862 108.862 111.733 -2.871 RESID 414 (T): HA 4.136 4.136 4.519 -0.383 RESID 414 (T): CA 59.816 59.816 60.309 -0.493 RESID 414 (T): CB 70.800 70.800 71.151 -0.351 RESID 414 (T): H 7.507 7.507 8.106 -0.599 RESID 415 (V): N 121.621 121.621 118.943 2.678 RESID 415 (V): HA 3.822 3.822 3.984 -0.162 RESID 415 (V): CA 61.506 61.506 62.500 -0.994 RESID 415 (V): CB 32.010 32.010 32.534 -0.524 RESID 415 (V): H 8.146 8.146 8.262 -0.116 RESID 416 (Q): N 125.218 125.218 117.523 7.695 RESID 416 (Q): HA 4.094 4.094 4.329 -0.235 RESID 416 (Q): CA 55.773 55.773 55.737 0.036 RESID 416 (Q): CB 29.525 29.525 28.997 0.528 RESID 416 (Q): H 8.330 8.330 8.221 0.109 RESID 417 (L): N 123.766 123.766 120.873 2.893 RESID 417 (L): HA 4.438 4.438 4.120 0.318 RESID 417 (L): CA 52.059 52.059 54.577 -2.518 RESID 417 (L): CB 40.725 40.725 40.495 0.230 RESID 417 (L): H 8.331 8.331 8.115 0.216 RESID 418 (P): HA 4.320 4.320 4.346 -0.026 RESID 418 (P): CA 62.898 62.898 63.574 -0.676 RESID 418 (P): CB 31.775 31.775 32.027 -0.252 RESID 419 (R): N 120.079 120.079 119.679 0.400 RESID 419 (R): HA 4.143 4.143 4.329 -0.186 RESID 419 (R): CA 56.001 56.001 54.999 1.002 RESID 419 (R): CB 30.528 30.528 30.718 -0.190 RESID 419 (R): H 8.312 8.312 7.883 0.429 RESID 420 (E): N 120.304 120.304 119.196 1.108 RESID 420 (E): HA 4.044 4.044 4.142 -0.098 RESID 420 (E): CA 57.510 57.510 58.314 -0.804 RESID 420 (E): CB 29.326 29.326 29.331 -0.005 RESID 420 (E): H 8.373 8.373 8.674 -0.301 RESID 421 (G): N 110.113 110.113 105.468 4.645 RESID 421 (G): CA 45.492 45.492 44.768 0.724 RESID 421 (G): H 8.435 8.435 8.103 0.332 RESID 422 (L): N 120.215 120.215 120.585 -0.370 RESID 422 (L): HA 4.328 4.328 5.041 -0.713 RESID 422 (L): CA 54.684 54.684 53.973 0.711 RESID 422 (L): CB 42.529 42.529 42.392 0.138 RESID 422 (L): H 7.790 7.790 7.973 -0.183 RESID 423 (D): N 119.671 119.671 119.035 0.636 RESID 423 (D): HA 4.522 4.522 4.294 0.228 RESID 423 (D): CA 53.814 53.814 55.533 -1.719 RESID 423 (D): CB 41.016 41.016 40.373 0.643 RESID 423 (D): H 8.245 8.245 8.501 -0.256 RESID 424 (D): N 120.793 120.793 114.612 6.181 RESID 424 (D): HA 4.445 4.445 4.329 0.116 RESID 424 (D): CA 54.392 54.392 55.204 -0.812 RESID 424 (D): CB 40.887 40.887 40.460 0.427 RESID 424 (D): H 8.216 8.216 8.404 -0.188 RESID 425 (Q): N 117.191 117.191 116.762 0.429 RESID 425 (Q): HA 4.105 4.105 4.550 -0.445 RESID 425 (Q): CA 56.115 56.115 56.459 -0.344 RESID 425 (Q): CB 27.199 27.199 31.526 -4.327 RESID 425 (Q): H 8.380 8.380 8.225 0.155 RESID 426 (G): N 106.974 106.974 108.511 -1.537 RESID 426 (G): CA 45.359 45.359 45.462 -0.103 RESID 426 (G): H 8.240 8.240 8.346 -0.106 RESID 427 (L): N 119.079 119.079 120.679 -1.600 RESID 427 (L): HA 4.296 4.296 4.442 -0.146 RESID 427 (L): CA 55.145 55.145 55.299 -0.154 RESID 427 (L): CB 42.185 42.185 40.055 2.130 RESID 427 (L): H 7.842 7.842 8.209 -0.367 RESID 428 (T): N 114.326 114.326 111.232 3.094 RESID 428 (T): HA 5.180 5.180 4.403 0.777 RESID 428 (T): CA 60.733 60.733 60.685 0.048 RESID 428 (T): CB 69.920 69.920 71.469 -1.548 RESID 428 (T): H 8.031 8.031 7.428 0.603 RESID 429 (K): N 122.898 122.898 121.637 1.261 RESID 429 (K): HA 4.257 4.257 4.326 -0.069 RESID 429 (K): CA 54.434 54.434 55.341 -0.907 RESID 429 (K): CB 36.499 36.499 33.251 3.248 RESID 429 (K): H 8.787 8.787 8.577 0.210 RESID 430 (D): N 123.273 123.273 125.301 -2.028 RESID 430 (D): HA 4.745 4.745 4.562 0.183 RESID 430 (D): CA 53.195 53.195 52.732 0.463 RESID 430 (D): CB 43.175 43.175 40.036 3.139 RESID 430 (D): H 8.327 8.327 8.463 -0.136 RESID 431 (F): N 123.916 123.916 119.769 4.147 RESID 431 (F): HA 4.518 4.518 4.166 0.352 RESID 431 (F): CA 57.200 57.200 56.051 1.149 RESID 431 (F): CB 40.944 40.944 37.038 3.906 RESID 431 (F): H 8.723 8.723 7.867 0.856 RESID 432 (G): N 108.085 108.085 108.762 -0.677 RESID 432 (G): CA 47.309 47.309 46.726 0.583 RESID 432 (G): H 8.741 8.741 8.613 0.128 RESID 433 (N): N 117.492 117.492 119.489 -1.997 RESID 433 (N): HA 4.772 4.772 4.574 0.198 RESID 433 (N): CA 53.187 53.187 54.467 -1.280 RESID 433 (N): CB 38.024 38.024 38.762 -0.738 RESID 433 (N): H 8.907 8.907 7.835 1.072 RESID 434 (S): N 113.570 113.570 113.075 0.495 RESID 434 (S): HA 4.336 4.336 4.378 -0.042 RESID 434 (S): CA 56.275 56.275 59.054 -2.779 RESID 434 (S): CB 63.723 63.723 62.029 1.694 RESID 434 (S): H 7.217 7.217 8.469 -1.252 RESID 435 (P): HA 4.505 4.505 4.402 0.103 RESID 435 (P): CA 63.360 63.360 63.981 -0.621 RESID 436 (L): N 116.190 116.190 110.881 5.309 RESID 436 (L): HA 4.223 4.223 5.161 -0.938 RESID 436 (L): CA 54.521 54.521 53.521 1.000 RESID 436 (L): CB 41.964 41.964 42.745 -0.781 RESID 436 (L): H 8.180 8.180 7.472 0.708 RESID 437 (H): N 120.084 120.084 116.241 3.843 RESID 437 (H): HA 4.408 4.408 5.231 -0.823 RESID 437 (H): CA 56.135 56.135 55.128 1.007 RESID 437 (H): CB 31.500 31.500 31.544 -0.044 RESID 437 (H): H 7.079 7.079 7.362 -0.283 RESID 438 (R): N 123.100 123.100 119.764 3.336 RESID 438 (R): H 9.419 9.419 9.125 0.294 RESID 439 (F): N 118.182 118.182 122.353 -4.171 RESID 439 (F): HA 4.327 4.327 4.725 -0.398 RESID 439 (F): CA 58.654 58.654 59.826 -1.172 RESID 439 (F): CB 37.270 37.270 39.420 -2.150 RESID 439 (F): H 9.546 9.546 8.234 1.312 RESID 443 (G): N 108.659 108.659 105.530 3.129 RESID 443 (G): CA 44.948 44.948 45.170 -0.222 RESID 443 (G): H 8.487 8.487 8.308 0.179 RESID 449 (N): N 117.354 117.354 119.993 -2.639 RESID 449 (N): H 7.701 7.701 8.214 -0.513 RESID 450 (I): N 119.490 119.490 112.250 7.240 RESID 450 (I): HA 3.925 3.925 3.676 0.249 RESID 450 (I): CA 60.361 60.361 62.663 -2.303 RESID 450 (I): CB 37.986 37.986 37.439 0.547 RESID 450 (I): H 7.248 7.248 7.752 -0.504 RESID 451 (F): N 124.548 124.548 119.047 5.501 RESID 451 (F): CB 40.010 40.010 41.460 -1.450 RESID 451 (F): H 7.718 7.718 8.215 -0.497 RESID 453 (P): HA 1.450 1.450 2.380 -0.930 RESID 453 (P): CA 62.380 62.380 61.587 0.793 RESID 454 (S): N 116.618 116.618 117.049 -0.431 RESID 454 (S): HA 4.415 4.415 4.535 -0.120 RESID 454 (S): CA 55.657 55.657 57.501 -1.844 RESID 454 (S): CB 65.778 65.778 65.760 0.018 RESID 454 (S): H 6.517 6.517 7.560 -1.043 RESID 455 (A): N 119.555 119.555 123.033 -3.478 RESID 455 (A): HA 4.016 4.016 4.434 -0.418 RESID 455 (A): CA 53.527 53.527 53.418 0.109 RESID 455 (A): CB 18.032 18.032 19.453 -1.421 RESID 455 (A): H 8.333 8.333 8.666 -0.333 RESID 456 (T): N 111.646 111.646 114.122 -2.476 RESID 456 (T): HA 4.432 4.432 4.947 -0.515 RESID 456 (T): CA 62.792 62.792 61.915 0.877 RESID 456 (T): CB 68.470 68.470 71.075 -2.605 RESID 456 (T): H 8.004 8.004 7.521 0.483 RESID 457 (L): N 126.262 126.262 124.044 2.218 RESID 457 (L): HA 4.840 4.840 4.633 0.207 RESID 457 (L): CA 52.152 52.152 54.294 -2.142 RESID 457 (L): CB 44.472 44.472 42.942 1.530 RESID 457 (L): H 9.281 9.281 9.285 -0.004 RESID 458 (H): N 120.612 120.612 125.076 -4.464 RESID 458 (H): HA 4.827 4.827 4.714 0.113 RESID 458 (H): CA 55.127 55.127 56.722 -1.595 RESID 458 (H): CB 33.200 33.200 32.463 0.737 RESID 458 (H): H 8.883 8.883 9.171 -0.288 RESID 459 (L): N 128.382 128.382 120.789 7.593 RESID 459 (L): HA 5.262 5.262 4.865 0.397 RESID 459 (L): CA 53.173 53.173 53.181 -0.008 RESID 459 (L): CB 43.880 43.880 45.149 -1.269 RESID 459 (L): H 9.093 9.093 8.415 0.678 RESID 460 (S): N 112.154 112.154 115.953 -3.799 RESID 460 (S): HA 5.261 5.261 4.671 0.590 RESID 460 (S): CA 57.334 57.334 57.268 0.066 RESID 460 (S): CB 65.964 65.964 63.554 2.410 RESID 460 (S): H 8.927 8.927 8.603 0.324 RESID 461 (N): N 116.860 116.860 122.611 -5.751 RESID 461 (N): HA 4.381 4.381 4.631 -0.250 RESID 461 (N): CA 53.424 53.424 53.840 -0.416 RESID 461 (N): CB 38.181 38.181 38.343 -0.162 RESID 461 (N): H 8.408 8.408 8.364 0.044 RESID 462 (I): N 117.706 117.706 114.969 2.737 RESID 462 (I): HA 4.340 4.340 4.650 -0.310 RESID 462 (I): CA 58.677 58.677 58.279 0.398 RESID 462 (I): CB 38.264 38.264 37.858 0.406 RESID 462 (I): H 7.856 7.856 7.899 -0.043 RESID 464 (P): HA 4.228 4.228 4.369 -0.141 RESID 464 (P): CA 64.305 64.305 64.628 -0.323 RESID 464 (P): CB 31.721 31.721 31.600 0.121 RESID 465 (S): N 108.155 108.155 112.381 -4.226 RESID 465 (S): HA 4.122 4.122 4.395 -0.273 RESID 465 (S): CA 58.395 58.395 58.752 -0.357 RESID 465 (S): CB 62.901 62.901 63.407 -0.506 RESID 465 (S): H 7.342 7.342 7.934 -0.592 RESID 466 (V): N 122.606 122.606 117.800 4.806 RESID 466 (V): HA 4.004 4.004 4.210 -0.206 RESID 466 (V): CA 62.816 62.816 61.159 1.657 RESID 466 (V): CB 32.613 32.613 33.638 -1.025 RESID 466 (V): H 7.291 7.291 7.170 0.121 RESID 467 (A): N 128.651 128.651 129.029 -0.378 RESID 467 (A): HA 4.765 4.765 4.619 0.146 RESID 467 (A): CA 49.998 49.998 51.358 -1.361 RESID 467 (A): CB 21.435 21.435 20.968 0.467 RESID 467 (A): H 8.832 8.832 7.715 1.117 RESID 468 (E): N 121.861 121.861 119.431 2.430 RESID 468 (E): HA 2.942 2.942 3.809 -0.867 RESID 468 (E): CA 59.835 59.835 59.363 0.472 RESID 468 (E): CB 28.137 28.137 29.277 -1.140 RESID 468 (E): H 9.085 9.085 8.903 0.182 RESID 469 (E): N 115.238 115.238 116.763 -1.525 RESID 469 (E): HA 3.636 3.636 4.188 -0.552 RESID 469 (E): CA 59.975 59.975 58.376 1.599 RESID 469 (E): CB 28.975 28.975 29.182 -0.207 RESID 469 (E): H 9.127 9.127 8.695 0.432 RESID 470 (D): N 116.539 116.539 119.752 -3.213 RESID 470 (D): HA 4.279 4.279 4.818 -0.539 RESID 470 (D): CA 57.178 57.178 55.440 1.738 RESID 470 (D): CB 41.111 41.111 43.937 -2.826 RESID 470 (D): H 6.845 6.845 8.110 -1.265 RESID 471 (L): N 118.706 118.706 122.534 -3.828 RESID 471 (L): HA 3.995 3.995 3.901 0.094 RESID 471 (L): CA 57.592 57.592 58.371 -0.779 RESID 471 (L): H 7.174 7.174 8.681 -1.507 RESID 472 (R): N 117.480 117.480 117.661 -0.181 RESID 472 (R): HA 3.602 3.602 4.462 -0.860 RESID 472 (R): CA 61.081 61.081 59.514 1.567 RESID 472 (R): CB 29.813 29.813 28.755 1.058 RESID 472 (R): H 8.427 8.427 8.262 0.165 RESID 473 (T): N 114.788 114.788 116.208 -1.420 RESID 473 (T): HA 3.762 3.762 4.030 -0.268 RESID 473 (T): CA 66.512 66.512 65.505 1.007 RESID 473 (T): CB 68.939 68.939 68.472 0.466 RESID 473 (T): H 7.781 7.781 7.544 0.237 RESID 474 (L): N 120.563 120.563 121.112 -0.549 RESID 474 (L): HA 3.768 3.768 4.018 -0.250 RESID 474 (L): CA 58.275 58.275 58.283 -0.008 RESID 474 (L): CB 42.664 42.664 41.477 1.187 RESID 474 (L): H 7.467 7.467 7.749 -0.282 RESID 475 (F): N 114.134 114.134 118.761 -4.627 RESID 475 (F): HA 3.770 3.770 4.428 -0.658 RESID 475 (F): CA 61.618 61.618 59.529 2.089 RESID 475 (F): CB 38.122 38.122 38.098 0.024 RESID 475 (F): H 7.983 7.983 8.839 -0.856 RESID 476 (A): N 125.602 125.602 120.716 4.886 RESID 476 (A): HA 4.301 4.301 3.424 0.877 RESID 476 (A): CA 54.154 54.154 52.755 1.399 RESID 476 (A): CB 18.030 18.030 18.169 -0.139 RESID 476 (A): H 8.591 8.591 7.596 0.995 RESID 477 (N): N 115.515 115.515 113.127 2.388 RESID 477 (N): HA 4.533 4.533 4.769 -0.236 RESID 477 (N): CA 54.536 54.536 53.453 1.083 RESID 477 (N): CB 37.899 37.899 39.859 -1.960 RESID 477 (N): H 7.942 7.942 7.603 0.339 RESID 478 (T): N 107.903 107.903 112.284 -4.381 RESID 478 (T): HA 4.315 4.315 4.324 -0.009 RESID 478 (T): CA 63.079 63.079 64.348 -1.269 RESID 478 (T): CB 71.023 71.023 69.668 1.355 RESID 478 (T): H 7.250 7.250 7.590 -0.340 RESID 479 (G): N 107.479 107.479 108.693 -1.214 RESID 479 (G): CA 44.851 44.851 44.705 0.146 RESID 479 (G): H 7.945 7.945 7.787 0.158 RESID 480 (G): N 105.949 105.949 109.078 -3.129 RESID 480 (G): CA 43.583 43.583 44.656 -1.073 RESID 480 (G): H 6.830 6.830 7.646 -0.816 RESID 481 (T): N 115.776 115.776 113.100 2.676 RESID 481 (T): HA 4.343 4.343 4.872 -0.529 RESID 481 (T): CA 62.206 62.206 63.097 -0.891 RESID 481 (T): CB 70.754 70.754 69.014 1.740 RESID 481 (T): H 9.195 9.195 8.338 0.857 RESID 482 (V): N 124.673 124.673 120.885 3.788 RESID 482 (V): HA 4.118 4.118 4.261 -0.143 RESID 482 (V): CA 62.500 62.500 61.806 0.694 RESID 482 (V): CB 30.909 30.909 33.259 -2.350 RESID 482 (V): H 8.598 8.598 7.705 0.893 RESID 483 (K): N 127.687 127.687 119.574 8.113 RESID 483 (K): HA 4.153 4.153 3.885 0.268 RESID 483 (K): CA 55.958 55.958 56.997 -1.039 RESID 483 (K): CB 33.242 33.242 29.920 3.322 RESID 483 (K): H 9.126 9.126 7.942 1.184 RESID 484 (A): N 117.315 117.315 121.341 -4.026 RESID 484 (A): HA 4.422 4.422 4.121 0.301 RESID 484 (A): CA 52.026 52.026 52.844 -0.818 RESID 484 (A): CB 22.169 22.169 19.574 2.595 RESID 484 (A): H 7.659 7.659 7.530 0.129 RESID 485 (F): N 120.002 120.002 124.844 -4.842 RESID 485 (F): HA 4.735 4.735 5.569 -0.834 RESID 485 (F): CA 57.371 57.371 56.352 1.019 RESID 485 (F): CB 43.341 43.341 41.765 1.576 RESID 485 (F): H 8.343 8.343 8.421 -0.078 RESID 486 (K): N 126.958 126.958 128.433 -1.475 RESID 486 (K): HA 4.146 4.146 4.326 -0.180 RESID 486 (K): CA 56.021 56.021 54.123 1.898 RESID 486 (K): CB 36.627 36.627 35.455 1.172 RESID 486 (K): H 7.970 7.970 8.849 -0.879 RESID 487 (F): N 125.035 125.035 119.569 5.466 RESID 487 (F): HA 4.473 4.473 4.733 -0.260 RESID 487 (F): CA 59.255 59.255 54.828 4.427 RESID 487 (F): CB 40.457 40.457 40.658 -0.202 RESID 487 (F): H 8.775 8.775 7.252 1.523 RESID 492 (K): N 114.927 114.927 118.127 -3.200 RESID 492 (K): CB 32.956 32.956 31.486 1.470 RESID 492 (K): H 8.096 8.096 8.347 -0.251 RESID 493 (M): N 112.539 112.539 114.416 -1.877 RESID 493 (M): HA 5.230 5.230 4.741 0.489 RESID 493 (M): CA 53.413 53.413 54.348 -0.935 RESID 493 (M): CB 32.195 32.195 37.000 -4.805 RESID 493 (M): H 7.738 7.738 7.553 0.185 RESID 494 (A): N 119.907 119.907 120.120 -0.213 RESID 494 (A): CB 24.557 24.557 22.456 2.101 RESID 494 (A): H 8.758 8.758 8.626 0.132 RESID 495 (L): N 118.547 118.547 115.929 2.618 RESID 495 (L): HA 4.430 4.430 5.199 -0.769 RESID 495 (L): CA 55.205 55.205 53.786 1.419 RESID 495 (L): CB 45.542 45.542 45.549 -0.007 RESID 495 (L): H 8.263 8.263 8.473 -0.210 RESID 496 (L): N 120.496 120.496 119.581 0.915 RESID 496 (L): HA 5.089 5.089 5.426 -0.337 RESID 496 (L): CA 52.949 52.949 53.836 -0.887 RESID 496 (L): CB 45.607 45.607 46.126 -0.519 RESID 496 (L): H 8.391 8.391 8.954 -0.563 RESID 497 (Q): N 127.280 127.280 120.560 6.720 RESID 497 (Q): HA 5.087 5.087 5.002 0.085 RESID 497 (Q): CA 54.147 54.147 54.534 -0.387 RESID 497 (Q): CB 32.584 32.584 32.036 0.548 RESID 497 (Q): H 8.728 8.728 8.398 0.330 RESID 498 (M): N 124.717 124.717 123.973 0.744 RESID 498 (M): HA 5.665 5.665 4.625 1.040 RESID 498 (M): CA 52.930 52.930 54.202 -1.272 RESID 498 (M): CB 31.133 31.133 34.199 -3.066 RESID 498 (M): H 8.678 8.678 8.497 0.181 RESID 499 (A): N 118.759 118.759 124.671 -5.912 RESID 499 (A): HA 3.912 3.912 4.287 -0.375 RESID 499 (A): CA 55.801 55.801 54.113 1.688 RESID 499 (A): CB 19.594 19.594 19.331 0.264 RESID 499 (A): H 8.139 8.139 8.588 -0.449 RESID 500 (T): N 99.768 99.768 108.916 -9.148 RESID 500 (T): HA 4.722 4.722 4.488 0.234 RESID 500 (T): CA 58.087 58.087 60.330 -2.243 RESID 500 (T): H 6.939 6.939 7.154 -0.215 RESID 501 (V): N 121.001 121.001 124.287 -3.286 RESID 501 (V): HA 3.372 3.372 4.026 -0.654 RESID 501 (V): CA 66.115 66.115 65.440 0.675 RESID 501 (V): CB 31.556 31.556 32.083 -0.527 RESID 501 (V): H 8.712 8.712 8.688 0.024 RESID 502 (E): N 118.994 118.994 120.318 -1.324 RESID 502 (E): HA 3.891 3.891 4.142 -0.251 RESID 502 (E): CA 61.141 61.141 59.934 1.207 RESID 502 (E): CB 29.023 29.023 29.172 -0.149 RESID 502 (E): H 8.602 8.602 7.898 0.704 RESID 503 (E): N 118.481 118.481 118.021 0.460 RESID 503 (E): HA 3.936 3.936 4.228 -0.292 RESID 503 (E): CA 58.747 58.747 58.702 0.045 RESID 503 (E): CB 28.055 28.055 28.735 -0.680 RESID 503 (E): H 7.921 7.921 8.743 -0.822 RESID 504 (A): N 124.527 124.527 124.261 0.266 RESID 504 (A): HA 4.186 4.186 4.171 0.015 RESID 504 (A): CA 55.880 55.880 55.550 0.330 RESID 504 (A): CB 19.569 19.569 18.557 1.012 RESID 504 (A): H 7.828 7.828 8.255 -0.427 RESID 505 (I): N 117.570 117.570 119.700 -2.130 RESID 505 (I): HA 3.593 3.593 4.008 -0.415 RESID 505 (I): CA 66.680 66.680 65.107 1.573 RESID 505 (I): CB 38.715 38.715 38.077 0.638 RESID 505 (I): H 8.648 8.648 8.733 -0.085 RESID 506 (Q): N 115.758 115.758 119.352 -3.594 RESID 506 (Q): HA 3.696 3.696 4.160 -0.464 RESID 506 (Q): CA 58.302 58.302 58.414 -0.112 RESID 506 (Q): CB 28.270 28.270 28.285 -0.015 RESID 506 (Q): H 7.389 7.389 8.363 -0.974 RESID 507 (A): N 117.991 117.991 123.559 -5.568 RESID 507 (A): HA 3.925 3.925 4.176 -0.251 RESID 507 (A): CA 55.336 55.336 55.428 -0.092 RESID 507 (A): CB 18.673 18.673 18.758 -0.085 RESID 507 (A): H 8.046 8.046 8.276 -0.230 RESID 508 (L): N 119.278 119.278 118.068 1.210 RESID 508 (L): HA 3.592 3.592 4.144 -0.552 RESID 508 (L): CA 60.597 60.597 57.681 2.917 RESID 508 (L): CB 42.028 42.028 40.611 1.417 RESID 508 (L): H 8.303 8.303 8.431 -0.128 RESID 509 (I): N 116.682 116.682 121.182 -4.500 RESID 509 (I): HA 3.397 3.397 3.692 -0.295 RESID 509 (I): CA 66.254 66.254 66.095 0.159 RESID 509 (I): CB 38.282 38.282 37.885 0.398 RESID 509 (I): H 7.923 7.923 8.228 -0.305 RESID 510 (D): N 116.726 116.726 119.643 -2.917 RESID 510 (D): HA 4.517 4.517 4.514 0.003 RESID 510 (D): CA 57.409 57.409 56.813 0.596 RESID 510 (D): CB 41.673 41.673 41.486 0.187 RESID 510 (D): H 7.985 7.985 7.972 0.013 RESID 511 (L): N 115.930 115.930 117.269 -1.339 RESID 511 (L): HA 4.516 4.516 4.683 -0.167 RESID 511 (L): CA 54.594 54.594 54.434 0.160 RESID 511 (L): CB 42.305 42.305 42.023 0.282 RESID 511 (L): H 8.486 8.486 8.081 0.405 RESID 512 (H): N 120.091 120.091 120.257 -0.166 RESID 512 (H): HA 4.333 4.333 3.963 0.370 RESID 512 (H): CA 60.213 60.213 59.443 0.770 RESID 512 (H): CB 30.717 30.717 29.937 0.780 RESID 512 (H): H 8.426 8.426 7.917 0.509 RESID 513 (N): N 123.067 123.067 113.849 9.218 RESID 513 (N): HA 4.058 4.058 4.681 -0.623 RESID 513 (N): CA 55.184 55.184 52.778 2.406 RESID 513 (N): CB 39.154 39.154 39.183 -0.029 RESID 513 (N): H 8.513 8.513 8.010 0.503 RESID 514 (Y): N 122.626 122.626 122.294 0.332 RESID 514 (Y): HA 3.901 3.901 4.655 -0.754 RESID 514 (Y): CA 60.423 60.423 56.633 3.790 RESID 514 (Y): CB 40.096 40.096 38.145 1.951 RESID 514 (Y): H 8.179 8.179 7.670 0.509 RESID 515 (N): N 124.311 124.311 119.746 4.565 RESID 515 (N): HA 3.976 3.976 4.795 -0.819 RESID 515 (N): CA 53.133 53.133 53.301 -0.168 RESID 515 (N): CB 36.664 36.664 40.414 -3.750 RESID 515 (N): H 7.942 7.942 8.540 -0.598 RESID 516 (L): N 126.151 126.151 118.861 7.290 RESID 516 (L): HA 4.292 4.292 4.101 0.191 RESID 516 (L): CA 54.941 54.941 55.273 -0.332 RESID 516 (L): CB 42.681 42.681 39.359 3.322 RESID 516 (L): H 8.227 8.227 8.518 -0.291 RESID 517 (G): N 106.864 106.864 105.143 1.721 RESID 517 (G): CA 44.123 44.123 44.603 -0.480 RESID 517 (G): H 7.724 7.724 7.763 -0.039 RESID 518 (E): N 116.706 116.706 119.711 -3.005 RESID 518 (E): HA 3.790 3.790 4.157 -0.367 RESID 518 (E): CA 57.430 57.430 58.394 -0.964 RESID 518 (E): CB 27.806 27.806 29.348 -1.542 RESID 518 (E): H 8.788 8.788 8.864 -0.076 RESID 519 (N): N 112.693 112.693 114.058 -1.365 RESID 519 (N): HA 4.070 4.070 4.889 -0.819 RESID 519 (N): CA 54.406 54.406 53.126 1.280 RESID 519 (N): CB 37.807 37.807 39.906 -2.099 RESID 519 (N): H 8.747 8.747 7.889 0.858 RESID 520 (H): N 117.678 117.678 115.520 2.158 RESID 520 (H): HA 4.512 4.512 4.249 0.263 RESID 520 (H): CA 55.764 55.764 56.985 -1.221 RESID 520 (H): CB 28.746 28.746 26.791 1.955 RESID 520 (H): H 7.777 7.777 7.727 0.050 RESID 521 (H): N 120.985 120.985 113.424 7.561 RESID 521 (H): HA 4.838 4.838 4.208 0.630 RESID 521 (H): CA 54.557 54.557 56.228 -1.671 RESID 521 (H): CB 28.853 28.853 28.524 0.329 RESID 521 (H): H 8.348 8.348 7.893 0.455 RESID 522 (L): HA 4.215 4.215 3.940 0.275 RESID 522 (L): CA 55.175 55.175 57.418 -2.243 RESID 522 (L): CB 43.513 43.513 42.323 1.190 RESID 523 (R): N 125.142 125.142 111.092 14.050 RESID 523 (R): HA 5.185 5.185 4.511 0.674 RESID 523 (R): CA 54.569 54.569 54.942 -0.373 RESID 523 (R): CB 31.066 31.066 32.507 -1.441 RESID 523 (R): H 8.390 8.390 7.709 0.681 RESID 524 (V): N 126.763 126.763 119.109 7.654 RESID 524 (V): HA 4.959 4.959 5.042 -0.083 RESID 524 (V): CA 61.518 61.518 61.004 0.514 RESID 524 (V): CB 34.226 34.226 34.795 -0.569 RESID 524 (V): H 10.635 10.635 8.177 2.458 RESID 525 (S): N 121.217 121.217 119.591 1.626 RESID 525 (S): HA 4.280 4.280 4.405 -0.125 RESID 525 (S): CA 56.945 56.945 56.651 0.293 RESID 525 (S): CB 65.588 65.588 65.235 0.353 RESID 525 (S): H 8.981 8.981 8.911 0.070 RESID 526 (F): N 118.805 118.805 118.904 -0.099 RESID 526 (F): HA 4.909 4.909 5.080 -0.171 RESID 526 (F): CA 58.345 58.345 58.775 -0.430 RESID 526 (F): CB 39.681 39.681 39.850 -0.169 RESID 526 (F): H 7.861 7.861 8.050 -0.189 RESID 527 (S): N 111.583 111.583 115.260 -3.677 RESID 527 (S): HA 4.308 4.308 4.715 -0.407 RESID 527 (S): CA 56.622 56.622 56.474 0.148 RESID 527 (S): CB 64.804 64.804 65.268 -0.464 RESID 527 (S): H 8.308 8.308 8.434 -0.126 RESID 528 (K): N 125.762 125.762 122.471 3.291 RESID 528 (K): HA 3.935 3.935 4.264 -0.329 RESID 528 (K): CA 56.234 56.234 57.231 -0.997 RESID 528 (K): CB 32.598 32.598 32.650 -0.052 RESID 528 (K): H 7.676 7.676 8.459 -0.783 RESID 529 (S): N 115.630 115.630 114.823 0.807 RESID 529 (S): HA 4.356 4.356 4.415 -0.059 RESID 529 (S): CA 58.359 58.359 58.410 -0.051 RESID 529 (S): CB 64.509 64.509 63.929 0.580 RESID 529 (S): H 8.056 8.056 7.661 0.395 RESID 530 (T): N 113.182 113.182 109.192 3.990 RESID 530 (T): HA 4.338 4.338 4.772 -0.434 RESID 530 (T): CA 60.579 60.579 60.389 0.190 RESID 530 (T): CB 70.753 70.753 71.057 -0.304 RESID 530 (T): H 7.895 7.895 8.207 -0.312 N HA C CA CB H RESID 333 (S): 1.143 0.056 ----- -2.682 1.104 -0.660 RESID 334 (A): 5.966 -0.289 ----- -0.010 -0.776 0.383 RESID 335 (G): 2.064 ----- ----- 0.118 ----- 0.035 RESID 336 (G): -1.601 ----- ----- -0.217 ----- 0.253 RESID 337 (N): -2.352 -0.129 ----- 1.039 -2.575 -0.713 RESID 338 (T): -4.454 -0.043 ----- -1.511 1.373 -0.093 RESID 339 (V): 9.964 ----- ----- ----- -3.759 1.242 RESID 340 (L): 3.609 0.101 ----- -1.712 -0.861 0.568 RESID 341 (L): -5.274 0.395 ----- 0.155 -0.867 0.231 RESID 342 (V): 11.481 0.177 ----- -0.176 -1.588 0.763 RESID 343 (S): 2.196 0.573 ----- 1.311 0.939 0.484 RESID 344 (N): -2.758 -0.038 ----- 0.703 1.414 -0.626 RESID 345 (L): -5.137 -0.270 ----- -0.316 -0.181 0.950 RESID 346 (N): -1.061 -0.258 ----- -0.694 -0.736 -0.078 RESID 347 (E): 9.908 -0.121 ----- 1.053 1.386 0.474 RESID 348 (E): -0.225 -0.311 ----- 0.787 -0.539 -0.844 RESID 349 (M): -1.352 -0.166 ----- -1.371 -0.286 -1.224 RESID 350 (V): -6.722 -0.253 ----- 1.154 2.771 -0.036 RESID 351 (T): -6.666 0.455 ----- -5.002 ----- -0.807 RESID 352 (P): ----- -0.464 ----- 4.720 ----- ----- RESID 353 (Q): -3.752 -0.221 ----- -0.130 0.036 -0.615 RESID 354 (S): 0.224 0.041 ----- -0.837 0.190 -0.239 RESID 355 (L): -0.846 -0.025 ----- -0.488 0.502 -0.408 RESID 356 (F): -0.182 -0.677 ----- 1.054 -0.868 0.598 RESID 357 (T): -1.060 -0.187 ----- 1.253 0.135 -0.238 RESID 358 (L): -5.298 0.017 ----- 0.166 1.632 -0.087 RESID 359 (F): -0.026 -0.581 ----- 1.329 -1.000 0.406 RESID 360 (G): 0.369 ----- ----- -0.273 ----- -0.352 RESID 361 (V): -1.970 -0.882 ----- 1.526 -0.299 -0.752 RESID 362 (Y): -7.084 -0.301 ----- -0.239 2.718 -1.023 RESID 363 (G): -0.507 ----- ----- -0.528 ----- 0.048 RESID 364 (D): -3.886 -0.611 ----- -2.776 ----- -0.130 RESID 366 (Q): 4.305 -0.118 ----- -0.692 -3.033 0.753 RESID 367 (R): -3.713 0.904 ----- -0.337 1.975 -0.558 RESID 368 (V): 0.097 0.014 ----- 0.288 0.889 0.091 RESID 369 (K): 3.975 0.287 ----- -0.896 ----- 0.139 RESID 370 (I): 6.529 -0.280 ----- 4.110 -1.241 0.063 RESID 371 (L): 5.054 -0.898 ----- 1.425 ----- -0.515 RESID 376 (D): -4.550 -0.465 ----- -1.473 -2.239 -0.117 RESID 377 (S): -1.496 0.729 ----- 0.063 0.561 -0.176 RESID 378 (A): -1.791 0.455 ----- -1.403 2.279 0.264 RESID 379 (L): -1.668 0.233 ----- -1.692 -1.601 0.220 RESID 380 (I): -5.444 -0.025 ----- -0.111 -0.869 -0.067 RESID 381 (Q): 2.456 0.243 ----- -0.688 0.488 -0.118 RESID 382 (M): 4.219 0.520 ----- -1.063 -4.517 0.254 RESID 383 (A): -3.058 -0.315 ----- 2.519 1.008 -0.919 RESID 384 (D): -9.233 0.141 ----- -1.770 3.233 -1.245 RESID 385 (G): 1.229 ----- ----- 0.241 ----- 0.202 RESID 386 (N): 7.979 -0.278 ----- 2.458 -1.060 0.248 RESID 387 (Q): 2.344 -0.719 ----- 1.192 ----- 0.049 RESID 388 (S): -4.346 -0.248 ----- 0.676 -2.027 -0.714 RESID 389 (Q): -1.562 -0.447 ----- 0.942 1.050 -1.232 RESID 390 (L): -2.381 -0.367 ----- 0.566 1.914 -0.134 RESID 391 (A): -3.526 -0.672 ----- 0.011 -0.013 -0.348 RESID 392 (M): -4.343 -0.478 ----- 0.614 0.379 -0.158 RESID 393 (N): -1.786 -0.285 ----- -0.337 -0.580 -0.051 RESID 394 (H): -3.276 0.007 ----- -0.926 0.394 -0.830 RESID 395 (L): -3.702 -0.062 ----- 0.075 0.218 -0.147 RESID 396 (N): -5.400 -0.572 ----- 1.874 0.488 -0.710 RESID 397 (G): 8.898 ----- ----- 0.732 ----- 1.028 RESID 398 (Q): -2.553 0.134 ----- -1.925 -2.026 -0.494 RESID 399 (K): -0.243 0.605 ----- -1.747 2.733 0.564 RESID 400 (M): 7.386 -0.178 ----- -1.608 2.182 0.431 RESID 401 (Y): 12.330 -0.259 ----- -0.579 -4.149 2.231 RESID 402 (G): -4.163 ----- ----- 0.755 ----- 0.851 RESID 403 (K): 2.065 -0.082 ----- -1.026 0.470 -0.080 RESID 404 (I): -1.689 0.030 ----- -0.255 -0.436 -0.564 RESID 405 (I): 4.999 ----- ----- ----- 2.878 1.246 RESID 406 (R): -2.883 0.573 ----- -2.824 0.442 0.211 RESID 407 (V): -2.282 0.022 ----- -0.183 -2.061 0.773 RESID 408 (T): 0.331 0.095 ----- -1.232 -0.490 0.066 RESID 409 (L): -1.308 0.146 ----- 0.249 0.950 -0.304 RESID 410 (S): 0.639 -0.255 ----- -0.316 -0.183 0.027 RESID 414 (T): -2.871 -0.383 ----- -0.493 -0.351 -0.599 RESID 415 (V): 2.678 -0.162 ----- -0.994 -0.524 -0.116 RESID 416 (Q): 7.695 -0.235 ----- 0.036 0.528 0.109 RESID 417 (L): 2.893 0.318 ----- -2.518 0.230 0.216 RESID 418 (P): ----- -0.026 ----- -0.676 -0.252 ----- RESID 419 (R): 0.400 -0.186 ----- 1.002 -0.190 0.429 RESID 420 (E): 1.108 -0.098 ----- -0.804 -0.005 -0.301 RESID 421 (G): 4.645 ----- ----- 0.724 ----- 0.332 RESID 422 (L): -0.370 -0.713 ----- 0.711 0.138 -0.183 RESID 423 (D): 0.636 0.228 ----- -1.719 0.643 -0.256 RESID 424 (D): 6.181 0.116 ----- -0.812 0.427 -0.188 RESID 425 (Q): 0.429 -0.445 ----- -0.344 -4.327 0.155 RESID 426 (G): -1.537 ----- ----- -0.103 ----- -0.106 RESID 427 (L): -1.600 -0.146 ----- -0.154 2.130 -0.367 RESID 428 (T): 3.094 0.777 ----- 0.048 -1.548 0.603 RESID 429 (K): 1.261 -0.069 ----- -0.907 3.248 0.210 RESID 430 (D): -2.028 0.183 ----- 0.463 3.139 -0.136 RESID 431 (F): 4.147 0.352 ----- 1.149 3.906 0.856 RESID 432 (G): -0.677 ----- ----- 0.583 ----- 0.128 RESID 433 (N): -1.997 0.198 ----- -1.280 -0.738 1.072 RESID 434 (S): 0.495 -0.042 ----- -2.779 1.694 -1.252 RESID 435 (P): ----- 0.103 ----- -0.621 ----- ----- RESID 436 (L): 5.309 -0.938 ----- 1.000 -0.781 0.708 RESID 437 (H): 3.843 -0.823 ----- 1.007 -0.044 -0.283 RESID 438 (R): 3.336 ----- ----- ----- ----- 0.294 RESID 439 (F): -4.171 -0.398 ----- -1.172 -2.150 1.312 RESID 443 (G): 3.129 ----- ----- -0.222 ----- 0.179 RESID 449 (N): -2.639 ----- ----- ----- ----- -0.513 RESID 450 (I): 7.240 0.249 ----- -2.303 0.547 -0.504 RESID 451 (F): 5.501 ----- ----- ----- -1.450 -0.497 RESID 453 (P): ----- -0.930 ----- 0.793 ----- ----- RESID 454 (S): -0.431 -0.120 ----- -1.844 0.018 -1.043 RESID 455 (A): -3.478 -0.418 ----- 0.109 -1.421 -0.333 RESID 456 (T): -2.476 -0.515 ----- 0.877 -2.605 0.483 RESID 457 (L): 2.218 0.207 ----- -2.142 1.530 -0.004 RESID 458 (H): -4.464 0.113 ----- -1.595 0.737 -0.288 RESID 459 (L): 7.593 0.397 ----- -0.008 -1.269 0.678 RESID 460 (S): -3.799 0.590 ----- 0.066 2.410 0.324 RESID 461 (N): -5.751 -0.250 ----- -0.416 -0.162 0.044 RESID 462 (I): 2.737 -0.310 ----- 0.398 0.406 -0.043 RESID 464 (P): ----- -0.141 ----- -0.323 0.121 ----- RESID 465 (S): -4.226 -0.273 ----- -0.357 -0.506 -0.592 RESID 466 (V): 4.806 -0.206 ----- 1.657 -1.025 0.121 RESID 467 (A): -0.378 0.146 ----- -1.361 0.467 1.117 RESID 468 (E): 2.430 -0.867 ----- 0.472 -1.140 0.182 RESID 469 (E): -1.525 -0.552 ----- 1.599 -0.207 0.432 RESID 470 (D): -3.213 -0.539 ----- 1.738 -2.826 -1.265 RESID 471 (L): -3.828 0.094 ----- -0.779 ----- -1.507 RESID 472 (R): -0.181 -0.860 ----- 1.567 1.058 0.165 RESID 473 (T): -1.420 -0.268 ----- 1.007 0.466 0.237 RESID 474 (L): -0.549 -0.250 ----- -0.008 1.187 -0.282 RESID 475 (F): -4.627 -0.658 ----- 2.089 0.024 -0.856 RESID 476 (A): 4.886 0.877 ----- 1.399 -0.139 0.995 RESID 477 (N): 2.388 -0.236 ----- 1.083 -1.960 0.339 RESID 478 (T): -4.381 -0.009 ----- -1.269 1.355 -0.340 RESID 479 (G): -1.214 ----- ----- 0.146 ----- 0.158 RESID 480 (G): -3.129 ----- ----- -1.073 ----- -0.816 RESID 481 (T): 2.676 -0.529 ----- -0.891 1.740 0.857 RESID 482 (V): 3.788 -0.143 ----- 0.694 -2.350 0.893 RESID 483 (K): 8.113 0.268 ----- -1.039 3.322 1.184 RESID 484 (A): -4.026 0.301 ----- -0.818 2.595 0.129 RESID 485 (F): -4.842 -0.834 ----- 1.019 1.576 -0.078 RESID 486 (K): -1.475 -0.180 ----- 1.898 1.172 -0.879 RESID 487 (F): 5.466 -0.260 ----- 4.427 -0.202 1.523 RESID 492 (K): -3.200 ----- ----- ----- 1.470 -0.251 RESID 493 (M): -1.877 0.489 ----- -0.935 -4.805 0.185 RESID 494 (A): -0.213 ----- ----- ----- 2.101 0.132 RESID 495 (L): 2.618 -0.769 ----- 1.419 -0.007 -0.210 RESID 496 (L): 0.915 -0.337 ----- -0.887 -0.519 -0.563 RESID 497 (Q): 6.720 0.085 ----- -0.387 0.548 0.330 RESID 498 (M): 0.744 1.040 ----- -1.272 -3.066 0.181 RESID 499 (A): -5.912 -0.375 ----- 1.688 0.264 -0.449 RESID 500 (T): -9.148 0.234 ----- -2.243 ----- -0.215 RESID 501 (V): -3.286 -0.654 ----- 0.675 -0.527 0.024 RESID 502 (E): -1.324 -0.251 ----- 1.207 -0.149 0.704 RESID 503 (E): 0.460 -0.292 ----- 0.045 -0.680 -0.822 RESID 504 (A): 0.266 0.015 ----- 0.330 1.012 -0.427 RESID 505 (I): -2.130 -0.415 ----- 1.573 0.638 -0.085 RESID 506 (Q): -3.594 -0.464 ----- -0.112 -0.015 -0.974 RESID 507 (A): -5.568 -0.251 ----- -0.092 -0.085 -0.230 RESID 508 (L): 1.210 -0.552 ----- 2.917 1.417 -0.128 RESID 509 (I): -4.500 -0.295 ----- 0.159 0.398 -0.305 RESID 510 (D): -2.917 0.003 ----- 0.596 0.187 0.013 RESID 511 (L): -1.339 -0.167 ----- 0.160 0.282 0.405 RESID 512 (H): -0.166 0.370 ----- 0.770 0.780 0.509 RESID 513 (N): 9.218 -0.623 ----- 2.406 -0.029 0.503 RESID 514 (Y): 0.332 -0.754 ----- 3.790 1.951 0.509 RESID 515 (N): 4.565 -0.819 ----- -0.168 -3.750 -0.598 RESID 516 (L): 7.290 0.191 ----- -0.332 3.322 -0.291 RESID 517 (G): 1.721 ----- ----- -0.480 ----- -0.039 RESID 518 (E): -3.005 -0.367 ----- -0.964 -1.542 -0.076 RESID 519 (N): -1.365 -0.819 ----- 1.280 -2.099 0.858 RESID 520 (H): 2.158 0.263 ----- -1.221 1.955 0.050 RESID 521 (H): 7.561 0.630 ----- -1.671 0.329 0.455 RESID 522 (L): ----- 0.275 ----- -2.243 1.190 ----- RESID 523 (R): 14.050 0.674 ----- -0.373 -1.441 0.681 RESID 524 (V): 7.654 -0.083 ----- 0.514 -0.569 2.458 RESID 525 (S): 1.626 -0.125 ----- 0.293 0.353 0.070 RESID 526 (F): -0.099 -0.171 ----- -0.430 -0.169 -0.189 RESID 527 (S): -3.677 -0.407 ----- 0.148 -0.464 -0.126 RESID 528 (K): 3.291 -0.329 ----- -0.997 -0.052 -0.783 RESID 529 (S): 0.807 -0.059 ----- -0.051 0.580 0.395 RESID 530 (T): 3.990 -0.434 ----- 0.190 -0.304 -0.312 DATA CS_STAT_INFO N RMS: 4.308 ppm Count: 171 Average Difference: -0.256 +/- 4.313 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 184 Average Difference: 0.116 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.391 ppm Count: 170 Average Difference: 0.004 +/- 1.395 ppm DATA CS_STAT_INFO CB RMS: 1.651 ppm Count: 151 Average Difference: -0.018 +/- 1.656 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 171 Average Difference: -0.017 +/- 0.629 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 332 (V): N 118.436 118.436 115.924 2.512 RESID 332 (V): HA 4.090 4.090 4.522 -0.432 RESID 332 (V): CA 62.221 62.221 60.261 1.960 RESID 332 (V): CB 32.555 32.555 35.032 -2.477 RESID 332 (V): H 8.152 8.152 7.844 0.308 RESID 333 (S): N 118.633 118.633 117.441 1.192 RESID 333 (S): HA 4.393 4.393 4.204 0.189 RESID 333 (S): CA 57.748 57.748 60.690 -2.942 RESID 333 (S): CB 63.948 63.948 63.281 0.667 RESID 333 (S): H 8.330 8.330 8.906 -0.576 RESID 334 (A): N 125.671 125.671 120.925 4.746 RESID 334 (A): HA 4.280 4.280 4.563 -0.283 RESID 334 (A): CA 52.671 52.671 52.595 0.076 RESID 334 (A): CB 19.334 19.334 19.942 -0.608 RESID 334 (A): H 8.302 8.302 7.983 0.319 RESID 335 (G): N 106.835 106.835 104.695 2.140 RESID 335 (G): CA 45.204 45.204 45.108 0.096 RESID 335 (G): H 8.216 8.216 7.814 0.402 RESID 336 (G): N 107.412 107.412 109.331 -1.919 RESID 336 (G): CA 45.221 45.221 45.115 0.106 RESID 336 (G): H 8.117 8.117 8.812 -0.695 RESID 337 (N): N 116.088 116.088 117.207 -1.119 RESID 337 (N): HA 4.771 4.771 4.794 -0.023 RESID 337 (N): CA 53.610 53.610 52.902 0.708 RESID 337 (N): CB 37.748 37.748 39.383 -1.635 RESID 337 (N): H 8.468 8.468 8.943 -0.475 RESID 338 (T): N 107.842 107.842 108.729 -0.887 RESID 338 (T): HA 3.999 3.999 4.060 -0.061 RESID 338 (T): CA 62.393 62.393 62.772 -0.379 RESID 338 (T): CB 69.303 69.303 68.222 1.081 RESID 338 (T): H 8.064 8.064 7.558 0.506 RESID 339 (V): N 121.584 121.584 112.267 9.317 RESID 339 (V): CB 32.196 32.196 35.483 -3.287 RESID 339 (V): H 8.432 8.432 7.247 1.185 RESID 340 (L): N 127.153 127.153 123.084 4.069 RESID 340 (L): HA 4.776 4.776 4.633 0.143 RESID 340 (L): CA 52.754 52.754 54.684 -1.930 RESID 340 (L): CB 44.527 44.527 45.386 -0.859 RESID 340 (L): H 9.169 9.169 8.731 0.438 RESID 341 (L): N 122.293 122.293 127.547 -5.254 RESID 341 (L): HA 5.043 5.043 5.038 0.005 RESID 341 (L): CA 53.937 53.937 53.407 0.530 RESID 341 (L): CB 43.440 43.440 44.816 -1.377 RESID 341 (L): H 9.002 9.002 8.740 0.262 RESID 342 (V): N 128.575 128.575 117.557 11.018 RESID 342 (V): HA 5.284 5.284 5.124 0.160 RESID 342 (V): CA 59.533 59.533 59.635 -0.102 RESID 342 (V): CB 33.631 33.631 35.308 -1.677 RESID 342 (V): H 9.443 9.443 8.809 0.634 RESID 343 (S): N 119.193 119.193 116.985 2.208 RESID 343 (S): HA 5.434 5.434 4.937 0.497 RESID 343 (S): CA 57.054 57.054 56.012 1.042 RESID 343 (S): CB 66.320 66.320 66.096 0.224 RESID 343 (S): H 9.365 9.365 8.988 0.377 RESID 344 (N): N 116.394 116.394 118.218 -1.824 RESID 344 (N): HA 4.331 4.331 4.485 -0.154 RESID 344 (N): CA 54.458 54.458 54.206 0.252 RESID 344 (N): CB 39.089 39.089 37.776 1.313 RESID 344 (N): H 8.072 8.072 8.602 -0.530 RESID 345 (L): N 111.879 111.879 117.331 -5.452 RESID 345 (L): HA 4.143 4.143 4.407 -0.264 RESID 345 (L): CA 53.770 53.770 53.921 -0.151 RESID 345 (L): CB 42.368 42.368 42.653 -0.285 RESID 345 (L): H 8.658 8.658 8.604 0.054 RESID 346 (N): N 115.665 115.665 116.462 -0.797 RESID 346 (N): HA 4.413 4.413 4.688 -0.275 RESID 346 (N): CA 52.409 52.409 52.948 -0.539 RESID 346 (N): CB 38.190 38.190 38.955 -0.765 RESID 346 (N): H 8.315 8.315 8.409 -0.094 RESID 347 (E): N 126.441 126.441 117.113 9.328 RESID 347 (E): HA 3.837 3.837 3.958 -0.121 RESID 347 (E): CA 58.990 58.990 57.958 1.032 RESID 347 (E): CB 29.510 29.510 28.125 1.385 RESID 347 (E): H 9.104 9.104 8.437 0.667 RESID 348 (E): N 114.766 114.766 115.034 -0.268 RESID 348 (E): HA 4.130 4.130 4.377 -0.247 RESID 348 (E): CA 57.573 57.573 56.598 0.975 RESID 348 (E): CB 30.426 30.426 31.218 -0.792 RESID 348 (E): H 7.785 7.785 8.667 -0.882 RESID 349 (M): N 112.793 112.793 114.664 -1.871 RESID 349 (M): HA 4.384 4.384 4.594 -0.210 RESID 349 (M): CA 54.717 54.717 56.306 -1.589 RESID 349 (M): CB 34.761 34.761 35.041 -0.279 RESID 349 (M): H 6.924 6.924 8.106 -1.182 RESID 350 (V): N 116.816 116.816 123.541 -6.725 RESID 350 (V): HA 3.835 3.835 4.094 -0.259 RESID 350 (V): CA 64.331 64.331 63.411 0.920 RESID 350 (V): CB 31.894 31.894 29.316 2.579 RESID 350 (V): H 7.763 7.763 7.834 -0.071 RESID 351 (T): N 112.273 112.273 117.125 -4.852 RESID 351 (T): HA 4.876 4.876 4.474 0.402 RESID 351 (T): CA 58.264 58.264 63.894 -5.630 RESID 351 (T): H 7.292 7.292 8.161 -0.869 RESID 352 (P): HA 4.189 4.189 4.688 -0.498 RESID 352 (P): CA 66.940 66.940 62.630 4.310 RESID 353 (Q): N 114.210 114.210 117.926 -3.716 RESID 353 (Q): HA 4.033 4.033 4.240 -0.207 RESID 353 (Q): CA 59.273 59.273 59.499 -0.227 RESID 353 (Q): CB 27.519 27.519 27.332 0.187 RESID 353 (Q): H 8.345 8.345 8.912 -0.567 RESID 354 (S): N 115.284 115.284 114.866 0.418 RESID 354 (S): HA 4.414 4.414 4.268 0.146 RESID 354 (S): CA 60.544 60.544 61.954 -1.410 RESID 354 (S): CB 63.176 63.176 62.715 0.461 RESID 354 (S): H 8.188 8.188 8.485 -0.297 RESID 355 (L): N 120.373 120.373 120.834 -0.461 RESID 355 (L): HA 4.199 4.199 4.267 -0.068 RESID 355 (L): CA 57.690 57.690 58.108 -0.418 RESID 355 (L): CB 41.912 41.912 41.278 0.634 RESID 355 (L): H 7.207 7.207 7.616 -0.409 RESID 356 (F): N 119.330 119.330 119.912 -0.582 RESID 356 (F): HA 3.654 3.654 4.370 -0.716 RESID 356 (F): CA 61.539 61.539 60.249 1.290 RESID 356 (F): CB 38.299 38.299 39.145 -0.846 RESID 356 (F): H 8.386 8.386 7.730 0.656 RESID 357 (T): N 114.690 114.690 116.040 -1.350 RESID 357 (T): HA 3.460 3.460 3.848 -0.388 RESID 357 (T): CA 66.041 66.041 64.694 1.347 RESID 357 (T): CB 68.582 68.582 68.499 0.083 RESID 357 (T): H 8.409 8.409 8.694 -0.285 RESID 358 (L): N 118.626 118.626 124.414 -5.788 RESID 358 (L): HA 3.920 3.920 3.974 -0.054 RESID 358 (L): CA 58.493 58.493 58.414 0.079 RESID 358 (L): CB 42.853 42.853 41.464 1.389 RESID 358 (L): H 7.857 7.857 7.916 -0.059 RESID 359 (F): N 113.525 113.525 113.550 -0.025 RESID 359 (F): HA 3.808 3.808 4.396 -0.588 RESID 359 (F): CA 61.696 61.696 60.486 1.210 RESID 359 (F): CB 37.617 37.617 38.525 -0.908 RESID 359 (F): H 8.560 8.560 8.213 0.347 RESID 360 (G): N 107.015 107.015 106.906 0.109 RESID 360 (G): CA 45.118 45.118 45.673 -0.555 RESID 360 (G): H 7.369 7.369 7.820 -0.451 RESID 361 (V): N 117.398 117.398 120.410 -3.012 RESID 361 (V): HA 3.130 3.130 4.105 -0.975 RESID 361 (V): CA 65.171 65.171 64.957 0.214 RESID 361 (V): CB 32.535 32.535 32.686 -0.151 RESID 361 (V): H 6.841 6.841 7.648 -0.807 RESID 362 (Y): N 111.888 111.888 118.243 -6.355 RESID 362 (Y): HA 4.292 4.292 4.559 -0.267 RESID 362 (Y): CA 59.403 59.403 60.024 -0.621 RESID 362 (Y): CB 40.764 40.764 38.232 2.532 RESID 362 (Y): H 7.156 7.156 8.114 -0.958 RESID 363 (G): N 103.160 103.160 103.100 0.060 RESID 363 (G): CA 43.894 43.894 44.261 -0.367 RESID 363 (G): H 7.473 7.473 7.381 0.092 RESID 364 (D): N 116.898 116.898 119.495 -2.597 RESID 364 (D): HA 4.384 4.384 4.222 0.162 RESID 364 (D): CA 52.647 52.647 55.136 -2.489 RESID 364 (D): H 8.083 8.083 8.248 -0.165 RESID 366 (Q): N 125.155 125.155 123.998 1.157 RESID 366 (Q): HA 4.317 4.317 4.626 -0.309 RESID 366 (Q): CA 56.211 56.211 56.837 -0.626 RESID 366 (Q): CB 29.211 29.211 32.210 -2.999 RESID 366 (Q): H 9.638 9.638 9.104 0.534 RESID 367 (R): N 112.164 112.164 115.360 -3.196 RESID 367 (R): HA 5.321 5.321 4.514 0.807 RESID 367 (R): CA 55.519 55.519 55.457 0.062 RESID 367 (R): CB 35.695 35.695 34.837 0.858 RESID 367 (R): H 7.426 7.426 8.105 -0.679 RESID 368 (V): N 119.377 119.377 117.999 1.378 RESID 368 (V): HA 4.888 4.888 4.454 0.434 RESID 368 (V): CA 60.991 60.991 60.959 0.033 RESID 368 (V): CB 37.192 37.192 36.164 1.028 RESID 368 (V): H 8.564 8.564 8.504 0.060 RESID 369 (K): N 126.587 126.587 122.983 3.604 RESID 369 (K): HA 5.035 5.035 4.825 0.210 RESID 369 (K): CA 54.619 54.619 55.381 -0.762 RESID 369 (K): H 9.065 9.065 8.703 0.362 RESID 370 (I): N 128.806 128.806 121.999 6.807 RESID 370 (I): HA 4.065 4.065 4.416 -0.351 RESID 370 (I): CA 62.798 62.798 58.420 4.378 RESID 370 (I): CB 37.505 37.505 39.785 -2.280 RESID 370 (I): H 8.832 8.832 8.744 0.088 RESID 371 (L): N 127.476 127.476 122.492 4.984 RESID 371 (L): HA 3.937 3.937 4.688 -0.751 RESID 371 (L): CA 55.179 55.179 54.520 0.659 RESID 371 (L): H 8.020 8.020 8.890 -0.870 RESID 376 (D): N 113.413 113.413 121.464 -8.051 RESID 376 (D): HA 4.406 4.406 4.657 -0.251 RESID 376 (D): CA 52.543 52.543 54.571 -2.028 RESID 376 (D): CB 41.506 41.506 40.488 1.018 RESID 376 (D): H 7.764 7.764 8.512 -0.748 RESID 377 (S): N 114.345 114.345 116.145 -1.800 RESID 377 (S): HA 5.792 5.792 5.250 0.542 RESID 377 (S): CA 57.539 57.539 57.416 0.123 RESID 377 (S): CB 68.010 68.010 66.854 1.156 RESID 377 (S): H 8.378 8.378 8.685 -0.307 RESID 378 (A): N 120.230 120.230 121.505 -1.275 RESID 378 (A): HA 5.170 5.170 4.711 0.459 RESID 378 (A): CA 50.108 50.108 51.351 -1.243 RESID 378 (A): CB 24.307 24.307 22.250 2.057 RESID 378 (A): H 9.189 9.189 8.795 0.394 RESID 379 (L): N 118.025 118.025 120.555 -2.530 RESID 379 (L): HA 5.450 5.450 5.178 0.272 RESID 379 (L): CA 52.336 52.336 54.313 -1.977 RESID 379 (L): CB 44.445 44.445 44.756 -0.311 RESID 379 (L): H 8.859 8.859 8.585 0.274 RESID 380 (I): N 119.985 119.985 126.398 -6.413 RESID 380 (I): HA 4.520 4.520 4.322 0.198 RESID 380 (I): CA 59.377 59.377 59.923 -0.547 RESID 380 (I): CB 40.730 40.730 40.527 0.203 RESID 380 (I): H 8.842 8.842 9.012 -0.170 RESID 381 (Q): N 126.746 126.746 121.801 4.945 RESID 381 (Q): HA 4.956 4.956 4.766 0.190 RESID 381 (Q): CA 54.377 54.377 54.668 -0.291 RESID 381 (Q): CB 31.211 31.211 31.534 -0.323 RESID 381 (Q): H 8.647 8.647 8.694 -0.047 RESID 382 (M): N 124.864 124.864 120.990 3.874 RESID 382 (M): HA 5.228 5.228 4.829 0.399 RESID 382 (M): CA 53.089 53.089 53.324 -0.235 RESID 382 (M): CB 32.829 32.829 36.711 -3.882 RESID 382 (M): H 8.870 8.870 8.703 0.167 RESID 383 (A): N 118.520 118.520 121.849 -3.329 RESID 383 (A): HA 4.004 4.004 4.201 -0.197 RESID 383 (A): CA 55.041 55.041 52.414 2.627 RESID 383 (A): CB 19.855 19.855 19.005 0.850 RESID 383 (A): H 7.535 7.535 8.080 -0.545 RESID 384 (D): N 107.044 107.044 115.596 -8.552 RESID 384 (D): HA 4.441 4.441 4.286 0.155 RESID 384 (D): CA 52.858 52.858 54.746 -1.888 RESID 384 (D): CB 42.160 42.160 40.093 2.067 RESID 384 (D): H 7.049 7.049 8.248 -1.199 RESID 385 (G): N 104.559 104.559 105.856 -1.297 RESID 385 (G): CA 45.869 45.869 45.744 0.125 RESID 385 (G): H 8.707 8.707 8.126 0.581 RESID 386 (N): N 121.978 121.978 116.390 5.588 RESID 386 (N): HA 4.459 4.459 4.781 -0.322 RESID 386 (N): CA 55.920 55.920 53.340 2.580 RESID 386 (N): CB 38.034 38.034 40.511 -2.477 RESID 386 (N): H 8.443 8.443 8.395 0.048 RESID 387 (Q): N 119.918 119.918 118.480 1.438 RESID 387 (Q): HA 3.860 3.860 4.518 -0.658 RESID 387 (Q): CA 59.168 59.168 57.535 1.633 RESID 387 (Q): H 8.608 8.608 8.409 0.199 RESID 388 (S): N 111.772 111.772 117.379 -5.607 RESID 388 (S): HA 4.063 4.063 4.226 -0.163 RESID 388 (S): CA 61.598 61.598 61.043 0.555 RESID 388 (S): CB 61.327 61.327 62.589 -1.262 RESID 388 (S): H 7.687 7.687 8.524 -0.837 RESID 389 (Q): N 119.765 119.765 120.616 -0.851 RESID 389 (Q): HA 3.757 3.757 4.204 -0.447 RESID 389 (Q): CA 59.390 59.390 58.550 0.840 RESID 389 (Q): CB 28.239 28.239 27.483 0.756 RESID 389 (Q): H 7.313 7.313 8.840 -1.527 RESID 390 (L): N 119.151 119.151 121.713 -2.562 RESID 390 (L): HA 3.809 3.809 4.160 -0.351 RESID 390 (L): CA 58.206 58.206 57.580 0.626 RESID 390 (L): CB 42.739 42.739 40.808 1.931 RESID 390 (L): H 7.873 7.873 8.012 -0.139 RESID 391 (A): N 117.955 117.955 121.509 -3.554 RESID 391 (A): HA 3.488 3.488 4.076 -0.588 RESID 391 (A): CA 55.101 55.101 55.227 -0.126 RESID 391 (A): CB 18.596 18.596 18.546 0.050 RESID 391 (A): H 8.126 8.126 8.246 -0.120 RESID 392 (M): N 115.175 115.175 119.183 -4.008 RESID 392 (M): HA 3.607 3.607 4.091 -0.484 RESID 392 (M): CA 60.013 60.013 59.427 0.586 RESID 392 (M): CB 33.087 33.087 32.695 0.392 RESID 392 (M): H 8.004 8.004 8.187 -0.183 RESID 393 (N): N 114.643 114.643 116.261 -1.618 RESID 393 (N): HA 4.147 4.147 4.495 -0.348 RESID 393 (N): CA 55.844 55.844 55.990 -0.146 RESID 393 (N): CB 38.108 38.108 38.809 -0.701 RESID 393 (N): H 8.059 8.059 8.218 -0.159 RESID 394 (H): N 113.378 113.378 116.100 -2.722 RESID 394 (H): HA 4.569 4.569 4.557 0.012 RESID 394 (H): CA 57.436 57.436 58.500 -1.064 RESID 394 (H): CB 31.380 31.380 30.208 1.172 RESID 394 (H): H 7.410 7.410 8.370 -0.960 RESID 395 (L): N 113.636 113.636 117.414 -3.778 RESID 395 (L): HA 4.311 4.311 4.375 -0.064 RESID 395 (L): CA 54.959 54.959 54.662 0.297 RESID 395 (L): CB 42.445 42.445 42.273 0.172 RESID 395 (L): H 7.928 7.928 8.231 -0.303 RESID 396 (N): N 114.468 114.468 119.440 -4.972 RESID 396 (N): HA 4.192 4.192 4.763 -0.571 RESID 396 (N): CA 56.494 56.494 54.591 1.903 RESID 396 (N): CB 39.606 39.606 39.100 0.506 RESID 396 (N): H 7.337 7.337 8.033 -0.696 RESID 397 (G): N 113.631 113.631 105.477 8.154 RESID 397 (G): CA 45.912 45.912 45.279 0.633 RESID 397 (G): H 8.691 8.691 7.642 1.049 RESID 398 (Q): N 116.743 116.743 119.261 -2.518 RESID 398 (Q): HA 4.304 4.304 4.365 -0.061 RESID 398 (Q): CA 53.727 53.727 54.822 -1.095 RESID 398 (Q): CB 27.520 27.520 29.872 -2.352 RESID 398 (Q): H 7.289 7.289 8.045 -0.756 RESID 399 (K): N 118.871 118.871 119.636 -0.765 RESID 399 (K): HA 4.893 4.893 4.312 0.581 RESID 399 (K): CA 55.338 55.338 57.302 -1.964 RESID 399 (K): CB 34.045 34.045 31.617 2.428 RESID 399 (K): H 8.548 8.548 8.334 0.214 RESID 400 (M): N 121.680 121.680 113.149 8.531 RESID 400 (M): HA 4.283 4.283 4.586 -0.303 RESID 400 (M): CA 54.234 54.234 55.219 -0.985 RESID 400 (M): CB 34.079 34.079 31.684 2.395 RESID 400 (M): H 8.832 8.832 8.190 0.642 RESID 401 (Y): N 129.838 129.838 118.669 11.169 RESID 401 (Y): HA 4.367 4.367 4.696 -0.329 RESID 401 (Y): CA 58.517 58.517 59.354 -0.837 RESID 401 (Y): CB 36.199 36.199 41.200 -5.002 RESID 401 (Y): H 10.355 10.355 7.786 2.569 RESID 402 (G): N 102.206 102.206 107.171 -4.965 RESID 402 (G): CA 45.793 45.793 45.142 0.651 RESID 402 (G): H 9.111 9.111 8.088 1.023 RESID 403 (K): N 119.554 119.554 117.535 2.019 RESID 403 (K): HA 4.534 4.534 4.602 -0.068 RESID 403 (K): CA 53.944 53.944 55.088 -1.144 RESID 403 (K): CB 35.262 35.262 34.764 0.498 RESID 403 (K): H 7.511 7.511 7.587 -0.076 RESID 404 (I): N 120.369 120.369 121.963 -1.594 RESID 404 (I): HA 4.028 4.028 4.007 0.021 RESID 404 (I): CA 60.763 60.763 61.142 -0.379 RESID 404 (I): CB 36.887 36.887 37.270 -0.383 RESID 404 (I): H 8.337 8.337 8.930 -0.593 RESID 405 (I): N 125.586 125.586 119.872 5.714 RESID 405 (I): CB 39.713 39.713 36.770 2.943 RESID 405 (I): H 8.724 8.724 7.507 1.217 RESID 406 (R): N 121.668 121.668 124.135 -2.467 RESID 406 (R): HA 5.055 5.055 4.511 0.544 RESID 406 (R): CA 53.736 53.736 56.383 -2.647 RESID 406 (R): CB 31.596 31.596 31.199 0.397 RESID 406 (R): H 8.154 8.154 7.923 0.231 RESID 407 (V): N 124.189 124.189 124.417 -0.228 RESID 407 (V): HA 4.992 4.992 4.924 0.068 RESID 407 (V): CA 61.249 61.249 61.131 0.118 RESID 407 (V): CB 34.454 34.454 36.264 -1.810 RESID 407 (V): H 8.915 8.915 8.163 0.752 RESID 408 (T): N 117.424 117.424 113.151 4.273 RESID 408 (T): HA 4.719 4.719 4.685 0.034 RESID 408 (T): CA 59.339 59.339 59.969 -0.630 RESID 408 (T): CB 71.919 71.919 71.923 -0.004 RESID 408 (T): H 8.883 8.883 8.946 -0.063 RESID 409 (L): N 120.939 120.939 122.203 -1.264 RESID 409 (L): HA 4.427 4.427 4.415 0.012 RESID 409 (L): CA 55.004 55.004 54.486 0.518 RESID 409 (L): CB 42.524 42.524 42.095 0.429 RESID 409 (L): H 8.268 8.268 8.649 -0.381 RESID 410 (S): N 118.432 118.432 119.526 -1.094 RESID 410 (S): HA 4.305 4.305 4.303 0.002 RESID 410 (S): CA 57.162 57.162 59.111 -1.949 RESID 410 (S): CB 64.100 64.100 63.653 0.447 RESID 410 (S): H 8.428 8.428 8.547 -0.119 RESID 414 (T): N 108.862 108.862 111.230 -2.368 RESID 414 (T): HA 4.136 4.136 4.214 -0.078 RESID 414 (T): CA 59.816 59.816 61.841 -2.025 RESID 414 (T): CB 70.800 70.800 69.427 1.373 RESID 414 (T): H 7.507 7.507 8.288 -0.781 RESID 415 (V): N 121.621 121.621 121.125 0.496 RESID 415 (V): HA 3.822 3.822 4.023 -0.201 RESID 415 (V): CA 61.506 61.506 63.206 -1.700 RESID 415 (V): CB 32.010 32.010 32.449 -0.439 RESID 415 (V): H 8.146 8.146 8.020 0.126 RESID 416 (Q): N 125.218 125.218 118.676 6.542 RESID 416 (Q): HA 4.094 4.094 4.269 -0.175 RESID 416 (Q): CA 55.773 55.773 55.944 -0.171 RESID 416 (Q): CB 29.525 29.525 29.256 0.269 RESID 416 (Q): H 8.330 8.330 8.539 -0.209 RESID 417 (L): N 123.766 123.766 117.057 6.709 RESID 417 (L): HA 4.438 4.438 4.340 0.098 RESID 417 (L): CA 52.059 52.059 54.368 -2.309 RESID 417 (L): CB 40.725 40.725 40.303 0.422 RESID 417 (L): H 8.331 8.331 8.067 0.264 RESID 418 (P): HA 4.320 4.320 4.390 -0.070 RESID 418 (P): CA 62.898 62.898 63.410 -0.512 RESID 418 (P): CB 31.775 31.775 31.858 -0.083 RESID 419 (R): N 120.079 120.079 120.019 0.060 RESID 419 (R): HA 4.143 4.143 4.231 -0.088 RESID 419 (R): CA 56.001 56.001 55.366 0.635 RESID 419 (R): CB 30.528 30.528 30.513 0.015 RESID 419 (R): H 8.312 8.312 7.928 0.384 RESID 420 (E): N 120.304 120.304 118.881 1.423 RESID 420 (E): HA 4.044 4.044 4.117 -0.073 RESID 420 (E): CA 57.510 57.510 58.406 -0.895 RESID 420 (E): CB 29.326 29.326 29.316 0.010 RESID 420 (E): H 8.373 8.373 8.670 -0.297 RESID 421 (G): N 110.113 110.113 105.331 4.782 RESID 421 (G): CA 45.492 45.492 44.802 0.690 RESID 421 (G): H 8.435 8.435 8.144 0.291 RESID 422 (L): N 120.215 120.215 120.348 -0.133 RESID 422 (L): HA 4.328 4.328 5.106 -0.778 RESID 422 (L): CA 54.684 54.684 53.434 1.250 RESID 422 (L): CB 42.529 42.529 41.826 0.703 RESID 422 (L): H 7.790 7.790 7.920 -0.130 RESID 423 (D): N 119.671 119.671 119.495 0.176 RESID 423 (D): HA 4.522 4.522 4.285 0.237 RESID 423 (D): CA 53.814 53.814 55.478 -1.664 RESID 423 (D): CB 41.016 41.016 40.626 0.390 RESID 423 (D): H 8.245 8.245 8.499 -0.254 RESID 424 (D): N 120.793 120.793 114.737 6.056 RESID 424 (D): HA 4.445 4.445 4.339 0.106 RESID 424 (D): CA 54.392 54.392 55.149 -0.757 RESID 424 (D): CB 40.887 40.887 40.434 0.453 RESID 424 (D): H 8.216 8.216 8.403 -0.187 RESID 425 (Q): N 117.191 117.191 117.616 -0.425 RESID 425 (Q): HA 4.105 4.105 4.538 -0.433 RESID 425 (Q): CA 56.115 56.115 56.382 -0.267 RESID 425 (Q): CB 27.199 27.199 31.364 -4.165 RESID 425 (Q): H 8.380 8.380 8.020 0.360 RESID 426 (G): N 106.974 106.974 108.934 -1.960 RESID 426 (G): CA 45.359 45.359 45.414 -0.055 RESID 426 (G): H 8.240 8.240 8.110 0.130 RESID 427 (L): N 119.079 119.079 113.723 5.356 RESID 427 (L): HA 4.296 4.296 4.895 -0.599 RESID 427 (L): CA 55.145 55.145 54.317 0.828 RESID 427 (L): CB 42.185 42.185 42.083 0.102 RESID 427 (L): H 7.842 7.842 7.952 -0.110 RESID 428 (T): N 114.326 114.326 111.628 2.698 RESID 428 (T): HA 5.180 5.180 4.480 0.700 RESID 428 (T): CA 60.733 60.733 60.641 0.092 RESID 428 (T): CB 69.920 69.920 70.876 -0.956 RESID 428 (T): H 8.031 8.031 7.468 0.563 RESID 429 (K): N 122.898 122.898 120.970 1.928 RESID 429 (K): HA 4.257 4.257 4.578 -0.321 RESID 429 (K): CA 54.434 54.434 55.759 -1.325 RESID 429 (K): CB 36.499 36.499 33.968 2.530 RESID 429 (K): H 8.787 8.787 8.692 0.095 RESID 430 (D): N 123.273 123.273 125.098 -1.825 RESID 430 (D): HA 4.745 4.745 4.598 0.147 RESID 430 (D): CA 53.195 53.195 52.632 0.563 RESID 430 (D): CB 43.175 43.175 39.834 3.341 RESID 430 (D): H 8.327 8.327 8.893 -0.566 RESID 431 (F): N 123.916 123.916 119.841 4.075 RESID 431 (F): HA 4.518 4.518 4.291 0.227 RESID 431 (F): CA 57.200 57.200 56.540 0.660 RESID 431 (F): CB 40.944 40.944 36.838 4.106 RESID 431 (F): H 8.723 8.723 8.044 0.679 RESID 432 (G): N 108.085 108.085 108.589 -0.504 RESID 432 (G): CA 47.309 47.309 46.524 0.785 RESID 432 (G): H 8.741 8.741 8.381 0.360 RESID 433 (N): N 117.492 117.492 118.586 -1.094 RESID 433 (N): HA 4.772 4.772 4.609 0.163 RESID 433 (N): CA 53.187 53.187 53.834 -0.647 RESID 433 (N): CB 38.024 38.024 38.728 -0.704 RESID 433 (N): H 8.907 8.907 8.021 0.886 RESID 434 (S): N 113.570 113.570 114.053 -0.483 RESID 434 (S): HA 4.336 4.336 4.644 -0.308 RESID 434 (S): CA 56.275 56.275 58.909 -2.634 RESID 434 (S): CB 63.723 63.723 62.304 1.419 RESID 434 (S): H 7.217 7.217 8.454 -1.237 RESID 435 (P): HA 4.505 4.505 4.509 -0.004 RESID 435 (P): CA 63.360 63.360 64.525 -1.165 RESID 436 (L): N 116.190 116.190 111.246 4.944 RESID 436 (L): HA 4.223 4.223 5.503 -1.280 RESID 436 (L): CA 54.521 54.521 53.641 0.880 RESID 436 (L): CB 41.964 41.964 42.780 -0.816 RESID 436 (L): H 8.180 8.180 7.760 0.420 RESID 437 (H): N 120.084 120.084 118.893 1.191 RESID 437 (H): HA 4.408 4.408 5.182 -0.774 RESID 437 (H): CA 56.135 56.135 55.314 0.821 RESID 437 (H): CB 31.500 31.500 33.903 -2.403 RESID 437 (H): H 7.079 7.079 7.813 -0.734 RESID 438 (R): N 123.100 123.100 123.205 -0.105 RESID 438 (R): H 9.419 9.419 8.602 0.817 RESID 439 (F): N 118.182 118.182 114.886 3.296 RESID 439 (F): HA 4.327 4.327 4.453 -0.126 RESID 439 (F): CA 58.654 58.654 58.730 -0.076 RESID 439 (F): CB 37.270 37.270 37.609 -0.339 RESID 439 (F): H 9.546 9.546 8.036 1.510 RESID 443 (G): N 108.659 108.659 108.487 0.172 RESID 443 (G): CA 44.948 44.948 44.806 0.143 RESID 443 (G): H 8.487 8.487 8.241 0.246 RESID 449 (N): N 117.354 117.354 116.979 0.375 RESID 449 (N): H 7.701 7.701 7.433 0.268 RESID 450 (I): N 119.490 119.490 114.799 4.691 RESID 450 (I): HA 3.925 3.925 3.567 0.358 RESID 450 (I): CA 60.361 60.361 62.587 -2.226 RESID 450 (I): CB 37.986 37.986 37.690 0.296 RESID 450 (I): H 7.248 7.248 8.058 -0.810 RESID 451 (F): N 124.548 124.548 118.794 5.754 RESID 451 (F): CB 40.010 40.010 41.270 -1.260 RESID 451 (F): H 7.718 7.718 8.203 -0.485 RESID 453 (P): HA 1.450 1.450 2.876 -1.426 RESID 453 (P): CA 62.380 62.380 63.411 -1.031 RESID 454 (S): N 116.618 116.618 118.703 -2.085 RESID 454 (S): HA 4.415 4.415 4.548 -0.133 RESID 454 (S): CA 55.657 55.657 57.574 -1.917 RESID 454 (S): CB 65.778 65.778 65.576 0.202 RESID 454 (S): H 6.517 6.517 7.306 -0.789 RESID 455 (A): N 119.555 119.555 122.942 -3.387 RESID 455 (A): HA 4.016 4.016 4.421 -0.405 RESID 455 (A): CA 53.527 53.527 53.384 0.143 RESID 455 (A): CB 18.032 18.032 19.346 -1.314 RESID 455 (A): H 8.333 8.333 8.573 -0.240 RESID 456 (T): N 111.646 111.646 114.165 -2.519 RESID 456 (T): HA 4.432 4.432 4.995 -0.563 RESID 456 (T): CA 62.792 62.792 62.288 0.504 RESID 456 (T): CB 68.470 68.470 71.062 -2.592 RESID 456 (T): H 8.004 8.004 7.478 0.526 RESID 457 (L): N 126.262 126.262 124.262 2.000 RESID 457 (L): HA 4.840 4.840 4.553 0.287 RESID 457 (L): CA 52.152 52.152 54.166 -2.014 RESID 457 (L): CB 44.472 44.472 43.164 1.308 RESID 457 (L): H 9.281 9.281 9.272 0.009 RESID 458 (H): N 120.612 120.612 125.144 -4.532 RESID 458 (H): HA 4.827 4.827 4.752 0.075 RESID 458 (H): CA 55.127 55.127 56.644 -1.517 RESID 458 (H): CB 33.200 33.200 32.457 0.743 RESID 458 (H): H 8.883 8.883 9.108 -0.225 RESID 459 (L): N 128.382 128.382 121.006 7.376 RESID 459 (L): HA 5.262 5.262 4.859 0.403 RESID 459 (L): CA 53.173 53.173 53.177 -0.004 RESID 459 (L): CB 43.880 43.880 45.203 -1.323 RESID 459 (L): H 9.093 9.093 8.495 0.598 RESID 460 (S): N 112.154 112.154 114.954 -2.800 RESID 460 (S): HA 5.261 5.261 5.121 0.140 RESID 460 (S): CA 57.334 57.334 57.350 -0.016 RESID 460 (S): CB 65.964 65.964 63.774 2.190 RESID 460 (S): H 8.927 8.927 8.510 0.417 RESID 461 (N): N 116.860 116.860 123.330 -6.470 RESID 461 (N): HA 4.381 4.381 4.572 -0.191 RESID 461 (N): CA 53.424 53.424 53.542 -0.118 RESID 461 (N): CB 38.181 38.181 38.543 -0.362 RESID 461 (N): H 8.408 8.408 9.062 -0.654 RESID 462 (I): N 117.706 117.706 125.035 -7.329 RESID 462 (I): HA 4.340 4.340 4.119 0.221 RESID 462 (I): CA 58.677 58.677 59.739 -1.062 RESID 462 (I): CB 38.264 38.264 38.647 -0.383 RESID 462 (I): H 7.856 7.856 7.553 0.302 RESID 464 (P): HA 4.228 4.228 4.449 -0.221 RESID 464 (P): CA 64.305 64.305 64.996 -0.691 RESID 464 (P): CB 31.721 31.721 31.766 -0.045 RESID 465 (S): N 108.155 108.155 113.689 -5.534 RESID 465 (S): HA 4.122 4.122 4.500 -0.378 RESID 465 (S): CA 58.395 58.395 58.606 -0.211 RESID 465 (S): CB 62.901 62.901 63.576 -0.675 RESID 465 (S): H 7.342 7.342 8.234 -0.892 RESID 466 (V): N 122.606 122.606 120.248 2.358 RESID 466 (V): HA 4.004 4.004 4.135 -0.131 RESID 466 (V): CA 62.816 62.816 61.815 1.001 RESID 466 (V): CB 32.613 32.613 34.611 -1.998 RESID 466 (V): H 7.291 7.291 7.204 0.087 RESID 467 (A): N 128.651 128.651 128.831 -0.180 RESID 467 (A): HA 4.765 4.765 4.807 -0.042 RESID 467 (A): CA 49.998 49.998 51.091 -1.093 RESID 467 (A): CB 21.435 21.435 20.905 0.530 RESID 467 (A): H 8.832 8.832 7.762 1.070 RESID 468 (E): N 121.861 121.861 119.519 2.342 RESID 468 (E): HA 2.942 2.942 3.797 -0.855 RESID 468 (E): CA 59.835 59.835 59.404 0.431 RESID 468 (E): CB 28.137 28.137 29.185 -1.048 RESID 468 (E): H 9.085 9.085 8.991 0.094 RESID 469 (E): N 115.238 115.238 116.118 -0.880 RESID 469 (E): HA 3.636 3.636 4.131 -0.495 RESID 469 (E): CA 59.975 59.975 58.197 1.778 RESID 469 (E): CB 28.975 28.975 29.000 -0.025 RESID 469 (E): H 9.127 9.127 8.597 0.530 RESID 470 (D): N 116.539 116.539 117.872 -1.333 RESID 470 (D): HA 4.279 4.279 4.790 -0.510 RESID 470 (D): CA 57.178 57.178 55.453 1.725 RESID 470 (D): CB 41.111 41.111 44.066 -2.955 RESID 470 (D): H 6.845 6.845 7.807 -0.962 RESID 471 (L): N 118.706 118.706 122.112 -3.406 RESID 471 (L): HA 3.995 3.995 3.857 0.138 RESID 471 (L): CA 57.592 57.592 57.759 -0.167 RESID 471 (L): H 7.174 7.174 8.563 -1.389 RESID 472 (R): N 117.480 117.480 117.552 -0.072 RESID 472 (R): HA 3.602 3.602 4.417 -0.815 RESID 472 (R): CA 61.081 61.081 59.369 1.712 RESID 472 (R): CB 29.813 29.813 28.684 1.129 RESID 472 (R): H 8.427 8.427 8.231 0.196 RESID 473 (T): N 114.788 114.788 116.243 -1.455 RESID 473 (T): HA 3.762 3.762 4.041 -0.279 RESID 473 (T): CA 66.512 66.512 65.484 1.028 RESID 473 (T): CB 68.939 68.939 68.460 0.479 RESID 473 (T): H 7.781 7.781 7.520 0.261 RESID 474 (L): N 120.563 120.563 120.983 -0.420 RESID 474 (L): HA 3.768 3.768 4.008 -0.240 RESID 474 (L): CA 58.275 58.275 58.197 0.078 RESID 474 (L): CB 42.664 42.664 41.400 1.264 RESID 474 (L): H 7.467 7.467 7.725 -0.258 RESID 475 (F): N 114.134 114.134 118.091 -3.957 RESID 475 (F): HA 3.770 3.770 4.417 -0.647 RESID 475 (F): CA 61.618 61.618 58.841 2.777 RESID 475 (F): CB 38.122 38.122 38.169 -0.047 RESID 475 (F): H 7.983 7.983 8.592 -0.609 RESID 476 (A): N 125.602 125.602 119.918 5.684 RESID 476 (A): HA 4.301 4.301 3.479 0.822 RESID 476 (A): CA 54.154 54.154 52.682 1.472 RESID 476 (A): CB 18.030 18.030 18.359 -0.329 RESID 476 (A): H 8.591 8.591 7.501 1.090 RESID 477 (N): N 115.515 115.515 113.145 2.370 RESID 477 (N): HA 4.533 4.533 4.762 -0.229 RESID 477 (N): CA 54.536 54.536 53.444 1.092 RESID 477 (N): CB 37.899 37.899 39.799 -1.900 RESID 477 (N): H 7.942 7.942 7.597 0.345 RESID 478 (T): N 107.903 107.903 112.238 -4.335 RESID 478 (T): HA 4.315 4.315 4.267 0.048 RESID 478 (T): CA 63.079 63.079 64.376 -1.296 RESID 478 (T): CB 71.023 71.023 69.565 1.458 RESID 478 (T): H 7.250 7.250 7.510 -0.260 RESID 479 (G): N 107.479 107.479 108.283 -0.804 RESID 479 (G): CA 44.851 44.851 44.811 0.040 RESID 479 (G): H 7.945 7.945 7.869 0.076 RESID 480 (G): N 105.949 105.949 109.261 -3.312 RESID 480 (G): CA 43.583 43.583 44.399 -0.816 RESID 480 (G): H 6.830 6.830 7.671 -0.841 RESID 481 (T): N 115.776 115.776 113.075 2.701 RESID 481 (T): HA 4.343 4.343 4.794 -0.451 RESID 481 (T): CA 62.206 62.206 62.943 -0.737 RESID 481 (T): CB 70.754 70.754 68.962 1.792 RESID 481 (T): H 9.195 9.195 8.315 0.880 RESID 482 (V): N 124.673 124.673 121.010 3.663 RESID 482 (V): HA 4.118 4.118 4.332 -0.214 RESID 482 (V): CA 62.500 62.500 61.786 0.714 RESID 482 (V): CB 30.909 30.909 33.281 -2.372 RESID 482 (V): H 8.598 8.598 7.712 0.886 RESID 483 (K): N 127.687 127.687 119.634 8.053 RESID 483 (K): HA 4.153 4.153 3.858 0.295 RESID 483 (K): CA 55.958 55.958 56.967 -1.009 RESID 483 (K): CB 33.242 33.242 29.950 3.292 RESID 483 (K): H 9.126 9.126 7.945 1.181 RESID 484 (A): N 117.315 117.315 121.343 -4.028 RESID 484 (A): HA 4.422 4.422 4.064 0.358 RESID 484 (A): CA 52.026 52.026 52.785 -0.759 RESID 484 (A): CB 22.169 22.169 19.591 2.578 RESID 484 (A): H 7.659 7.659 7.500 0.159 RESID 485 (F): N 120.002 120.002 124.388 -4.386 RESID 485 (F): HA 4.735 4.735 5.392 -0.657 RESID 485 (F): CA 57.371 57.371 56.031 1.340 RESID 485 (F): CB 43.341 43.341 41.735 1.606 RESID 485 (F): H 8.343 8.343 8.288 0.055 RESID 486 (K): N 126.958 126.958 127.589 -0.631 RESID 486 (K): HA 4.146 4.146 3.653 0.493 RESID 486 (K): CA 56.021 56.021 53.468 2.553 RESID 486 (K): CB 36.627 36.627 34.934 1.693 RESID 486 (K): H 7.970 7.970 8.488 -0.518 RESID 487 (F): N 125.035 125.035 120.525 4.510 RESID 487 (F): HA 4.473 4.473 4.161 0.312 RESID 487 (F): CA 59.255 59.255 55.466 3.789 RESID 487 (F): CB 40.457 40.457 39.642 0.815 RESID 487 (F): H 8.775 8.775 6.838 1.937 RESID 492 (K): N 114.927 114.927 115.394 -0.467 RESID 492 (K): CB 32.956 32.956 31.960 0.996 RESID 492 (K): H 8.096 8.096 8.040 0.056 RESID 493 (M): N 112.539 112.539 115.689 -3.150 RESID 493 (M): HA 5.230 5.230 4.901 0.329 RESID 493 (M): CA 53.413 53.413 54.621 -1.208 RESID 493 (M): CB 32.195 32.195 36.896 -4.701 RESID 493 (M): H 7.738 7.738 7.673 0.065 RESID 494 (A): N 119.907 119.907 121.810 -1.903 RESID 494 (A): CB 24.557 24.557 22.287 2.270 RESID 494 (A): H 8.758 8.758 8.694 0.064 RESID 495 (L): N 118.547 118.547 116.180 2.367 RESID 495 (L): HA 4.430 4.430 5.210 -0.780 RESID 495 (L): CA 55.205 55.205 53.720 1.485 RESID 495 (L): CB 45.542 45.542 45.674 -0.132 RESID 495 (L): H 8.263 8.263 8.012 0.251 RESID 496 (L): N 120.496 120.496 119.550 0.946 RESID 496 (L): HA 5.089 5.089 5.374 -0.285 RESID 496 (L): CA 52.949 52.949 53.757 -0.808 RESID 496 (L): CB 45.607 45.607 45.981 -0.374 RESID 496 (L): H 8.391 8.391 8.970 -0.579 RESID 497 (Q): N 127.280 127.280 120.495 6.785 RESID 497 (Q): HA 5.087 5.087 5.008 0.079 RESID 497 (Q): CA 54.147 54.147 54.502 -0.355 RESID 497 (Q): CB 32.584 32.584 31.887 0.697 RESID 497 (Q): H 8.728 8.728 8.375 0.353 RESID 498 (M): N 124.717 124.717 123.871 0.846 RESID 498 (M): HA 5.665 5.665 4.598 1.067 RESID 498 (M): CA 52.930 52.930 54.287 -1.357 RESID 498 (M): CB 31.133 31.133 34.129 -2.996 RESID 498 (M): H 8.678 8.678 8.428 0.250 RESID 499 (A): N 118.759 118.759 124.800 -6.041 RESID 499 (A): HA 3.912 3.912 4.256 -0.344 RESID 499 (A): CA 55.801 55.801 53.914 1.887 RESID 499 (A): CB 19.594 19.594 19.128 0.466 RESID 499 (A): H 8.139 8.139 8.620 -0.481 RESID 500 (T): N 99.768 99.768 108.782 -9.014 RESID 500 (T): HA 4.722 4.722 4.458 0.264 RESID 500 (T): CA 58.087 58.087 60.013 -1.926 RESID 500 (T): H 6.939 6.939 7.219 -0.280 RESID 501 (V): N 121.001 121.001 124.271 -3.270 RESID 501 (V): HA 3.372 3.372 4.058 -0.686 RESID 501 (V): CA 66.115 66.115 65.578 0.537 RESID 501 (V): CB 31.556 31.556 31.947 -0.391 RESID 501 (V): H 8.712 8.712 8.665 0.047 RESID 502 (E): N 118.994 118.994 119.912 -0.918 RESID 502 (E): HA 3.891 3.891 4.059 -0.168 RESID 502 (E): CA 61.141 61.141 60.322 0.819 RESID 502 (E): CB 29.023 29.023 28.796 0.227 RESID 502 (E): H 8.602 8.602 8.212 0.390 RESID 503 (E): N 118.481 118.481 118.066 0.415 RESID 503 (E): HA 3.936 3.936 4.234 -0.298 RESID 503 (E): CA 58.747 58.747 58.713 0.034 RESID 503 (E): CB 28.055 28.055 28.817 -0.762 RESID 503 (E): H 7.921 7.921 8.728 -0.807 RESID 504 (A): N 124.527 124.527 124.284 0.243 RESID 504 (A): HA 4.186 4.186 4.161 0.025 RESID 504 (A): CA 55.880 55.880 55.557 0.323 RESID 504 (A): CB 19.569 19.569 18.561 1.008 RESID 504 (A): H 7.828 7.828 8.317 -0.489 RESID 505 (I): N 117.570 117.570 119.756 -2.186 RESID 505 (I): HA 3.593 3.593 4.004 -0.411 RESID 505 (I): CA 66.680 66.680 64.885 1.795 RESID 505 (I): CB 38.715 38.715 38.061 0.654 RESID 505 (I): H 8.648 8.648 8.618 0.030 RESID 506 (Q): N 115.758 115.758 119.627 -3.869 RESID 506 (Q): HA 3.696 3.696 4.217 -0.521 RESID 506 (Q): CA 58.302 58.302 58.346 -0.044 RESID 506 (Q): CB 28.270 28.270 28.256 0.014 RESID 506 (Q): H 7.389 7.389 8.333 -0.944 RESID 507 (A): N 117.991 117.991 123.507 -5.516 RESID 507 (A): HA 3.925 3.925 4.155 -0.230 RESID 507 (A): CA 55.336 55.336 55.439 -0.103 RESID 507 (A): CB 18.673 18.673 18.692 -0.019 RESID 507 (A): H 8.046 8.046 8.229 -0.183 RESID 508 (L): N 119.278 119.278 117.556 1.722 RESID 508 (L): HA 3.592 3.592 4.175 -0.583 RESID 508 (L): CA 60.597 60.597 57.515 3.082 RESID 508 (L): CB 42.028 42.028 40.630 1.398 RESID 508 (L): H 8.303 8.303 8.404 -0.101 RESID 509 (I): N 116.682 116.682 121.464 -4.782 RESID 509 (I): HA 3.397 3.397 3.718 -0.321 RESID 509 (I): CA 66.254 66.254 66.088 0.166 RESID 509 (I): CB 38.282 38.282 37.852 0.430 RESID 509 (I): H 7.923 7.923 8.206 -0.283 RESID 510 (D): N 116.726 116.726 119.944 -3.218 RESID 510 (D): HA 4.517 4.517 4.532 -0.015 RESID 510 (D): CA 57.409 57.409 56.831 0.577 RESID 510 (D): CB 41.673 41.673 41.418 0.255 RESID 510 (D): H 7.985 7.985 8.129 -0.144 RESID 511 (L): N 115.930 115.930 118.154 -2.224 RESID 511 (L): HA 4.516 4.516 4.662 -0.146 RESID 511 (L): CA 54.594 54.594 54.694 -0.100 RESID 511 (L): CB 42.305 42.305 41.964 0.341 RESID 511 (L): H 8.486 8.486 8.082 0.404 RESID 512 (H): N 120.091 120.091 120.556 -0.465 RESID 512 (H): HA 4.333 4.333 4.137 0.196 RESID 512 (H): CA 60.213 60.213 59.869 0.344 RESID 512 (H): CB 30.717 30.717 30.031 0.686 RESID 512 (H): H 8.426 8.426 7.886 0.540 RESID 513 (N): N 123.067 123.067 114.791 8.276 RESID 513 (N): HA 4.058 4.058 4.504 -0.446 RESID 513 (N): CA 55.184 55.184 52.924 2.260 RESID 513 (N): CB 39.154 39.154 38.762 0.392 RESID 513 (N): H 8.513 8.513 8.338 0.175 RESID 514 (Y): N 122.626 122.626 120.909 1.717 RESID 514 (Y): HA 3.901 3.901 4.687 -0.786 RESID 514 (Y): CA 60.423 60.423 57.539 2.884 RESID 514 (Y): CB 40.096 40.096 38.600 1.496 RESID 514 (Y): H 8.179 8.179 7.956 0.223 RESID 515 (N): N 124.311 124.311 120.501 3.810 RESID 515 (N): HA 3.976 3.976 4.727 -0.751 RESID 515 (N): CA 53.133 53.133 53.395 -0.263 RESID 515 (N): CB 36.664 36.664 39.660 -2.996 RESID 515 (N): H 7.942 7.942 8.790 -0.848 RESID 516 (L): N 126.151 126.151 118.436 7.715 RESID 516 (L): HA 4.292 4.292 4.124 0.168 RESID 516 (L): CA 54.941 54.941 55.621 -0.680 RESID 516 (L): CB 42.681 42.681 39.312 3.369 RESID 516 (L): H 8.227 8.227 8.392 -0.165 RESID 517 (G): N 106.864 106.864 105.933 0.931 RESID 517 (G): CA 44.123 44.123 44.539 -0.416 RESID 517 (G): H 7.724 7.724 7.701 0.023 RESID 518 (E): N 116.706 116.706 119.946 -3.240 RESID 518 (E): HA 3.790 3.790 4.235 -0.445 RESID 518 (E): CA 57.430 57.430 58.269 -0.839 RESID 518 (E): CB 27.806 27.806 29.015 -1.209 RESID 518 (E): H 8.788 8.788 8.780 0.008 RESID 519 (N): N 112.693 112.693 114.687 -1.994 RESID 519 (N): HA 4.070 4.070 4.734 -0.664 RESID 519 (N): CA 54.406 54.406 52.761 1.645 RESID 519 (N): CB 37.807 37.807 40.231 -2.424 RESID 519 (N): H 8.747 8.747 7.991 0.756 RESID 520 (H): N 117.678 117.678 115.833 1.845 RESID 520 (H): HA 4.512 4.512 3.930 0.582 RESID 520 (H): CA 55.764 55.764 56.219 -0.455 RESID 520 (H): CB 28.746 28.746 26.249 2.497 RESID 520 (H): H 7.777 7.777 7.858 -0.081 RESID 521 (H): N 120.985 120.985 113.023 7.962 RESID 521 (H): HA 4.838 4.838 3.958 0.880 RESID 521 (H): CA 54.557 54.557 55.570 -1.013 RESID 521 (H): CB 28.853 28.853 27.014 1.839 RESID 521 (H): H 8.348 8.348 8.504 -0.156 RESID 522 (L): HA 4.215 4.215 3.849 0.366 RESID 522 (L): CA 55.175 55.175 57.884 -2.709 RESID 522 (L): CB 43.513 43.513 42.603 0.909 RESID 523 (R): N 125.142 125.142 109.865 15.277 RESID 523 (R): HA 5.185 5.185 4.128 1.057 RESID 523 (R): CA 54.569 54.569 54.644 -0.075 RESID 523 (R): CB 31.066 31.066 32.303 -1.237 RESID 523 (R): H 8.390 8.390 7.674 0.716 RESID 524 (V): N 126.763 126.763 119.417 7.346 RESID 524 (V): HA 4.959 4.959 4.924 0.035 RESID 524 (V): CA 61.518 61.518 60.876 0.642 RESID 524 (V): CB 34.226 34.226 34.343 -0.117 RESID 524 (V): H 10.635 10.635 7.911 2.724 RESID 525 (S): N 121.217 121.217 119.970 1.247 RESID 525 (S): HA 4.280 4.280 4.320 -0.040 RESID 525 (S): CA 56.945 56.945 56.563 0.382 RESID 525 (S): CB 65.588 65.588 65.069 0.519 RESID 525 (S): H 8.981 8.981 8.802 0.179 RESID 526 (F): N 118.805 118.805 120.539 -1.734 RESID 526 (F): HA 4.909 4.909 5.003 -0.094 RESID 526 (F): CA 58.345 58.345 59.212 -0.868 RESID 526 (F): CB 39.681 39.681 39.652 0.029 RESID 526 (F): H 7.861 7.861 8.050 -0.189 RESID 527 (S): N 111.583 111.583 114.942 -3.359 RESID 527 (S): HA 4.308 4.308 4.627 -0.319 RESID 527 (S): CA 56.622 56.622 56.613 0.009 RESID 527 (S): CB 64.804 64.804 64.814 -0.010 RESID 527 (S): H 8.308 8.308 8.141 0.167 RESID 528 (K): N 125.762 125.762 122.116 3.646 RESID 528 (K): HA 3.935 3.935 4.263 -0.328 RESID 528 (K): CA 56.234 56.234 57.094 -0.860 RESID 528 (K): CB 32.598 32.598 32.569 0.029 RESID 528 (K): H 7.676 7.676 8.468 -0.792 RESID 529 (S): N 115.630 115.630 115.441 0.189 RESID 529 (S): HA 4.356 4.356 4.441 -0.085 RESID 529 (S): CA 58.359 58.359 59.168 -0.809 RESID 529 (S): CB 64.509 64.509 63.771 0.738 RESID 529 (S): H 8.056 8.056 7.658 0.398 RESID 530 (T): N 113.182 113.182 110.311 2.871 RESID 530 (T): HA 4.338 4.338 4.739 -0.401 RESID 530 (T): CA 60.579 60.579 60.329 0.250 RESID 530 (T): CB 70.753 70.753 71.023 -0.270 RESID 530 (T): H 7.895 7.895 8.186 -0.291 N HA C CA CB H RESID 333 (S): 1.192 0.189 ----- -2.942 0.667 -0.576 RESID 334 (A): 4.746 -0.283 ----- 0.076 -0.608 0.319 RESID 335 (G): 2.140 ----- ----- 0.096 ----- 0.402 RESID 336 (G): -1.919 ----- ----- 0.106 ----- -0.695 RESID 337 (N): -1.119 -0.023 ----- 0.708 -1.635 -0.475 RESID 338 (T): -0.887 -0.061 ----- -0.379 1.081 0.506 RESID 339 (V): 9.317 ----- ----- ----- -3.287 1.185 RESID 340 (L): 4.069 0.143 ----- -1.930 -0.859 0.438 RESID 341 (L): -5.254 0.005 ----- 0.530 -1.377 0.262 RESID 342 (V): 11.018 0.160 ----- -0.102 -1.677 0.634 RESID 343 (S): 2.208 0.497 ----- 1.042 0.224 0.377 RESID 344 (N): -1.824 -0.154 ----- 0.252 1.313 -0.530 RESID 345 (L): -5.452 -0.264 ----- -0.151 -0.285 0.054 RESID 346 (N): -0.797 -0.275 ----- -0.539 -0.765 -0.094 RESID 347 (E): 9.328 -0.121 ----- 1.032 1.385 0.667 RESID 348 (E): -0.268 -0.247 ----- 0.975 -0.792 -0.882 RESID 349 (M): -1.871 -0.210 ----- -1.589 -0.279 -1.182 RESID 350 (V): -6.725 -0.259 ----- 0.920 2.579 -0.071 RESID 351 (T): -4.852 0.402 ----- -5.630 ----- -0.869 RESID 352 (P): ----- -0.498 ----- 4.310 ----- ----- RESID 353 (Q): -3.716 -0.207 ----- -0.227 0.187 -0.567 RESID 354 (S): 0.418 0.146 ----- -1.410 0.461 -0.297 RESID 355 (L): -0.461 -0.068 ----- -0.418 0.634 -0.409 RESID 356 (F): -0.582 -0.716 ----- 1.290 -0.846 0.656 RESID 357 (T): -1.350 -0.388 ----- 1.347 0.083 -0.285 RESID 358 (L): -5.788 -0.054 ----- 0.079 1.389 -0.059 RESID 359 (F): -0.025 -0.588 ----- 1.210 -0.908 0.347 RESID 360 (G): 0.109 ----- ----- -0.555 ----- -0.451 RESID 361 (V): -3.012 -0.975 ----- 0.214 -0.151 -0.807 RESID 362 (Y): -6.355 -0.267 ----- -0.621 2.532 -0.958 RESID 363 (G): 0.060 ----- ----- -0.367 ----- 0.092 RESID 364 (D): -2.597 0.162 ----- -2.489 ----- -0.165 RESID 366 (Q): 1.157 -0.309 ----- -0.626 -2.999 0.534 RESID 367 (R): -3.196 0.807 ----- 0.062 0.858 -0.679 RESID 368 (V): 1.378 0.434 ----- 0.033 1.028 0.060 RESID 369 (K): 3.604 0.210 ----- -0.762 ----- 0.362 RESID 370 (I): 6.807 -0.351 ----- 4.378 -2.280 0.088 RESID 371 (L): 4.984 -0.751 ----- 0.659 ----- -0.870 RESID 376 (D): -8.051 -0.251 ----- -2.028 1.018 -0.748 RESID 377 (S): -1.800 0.542 ----- 0.123 1.156 -0.307 RESID 378 (A): -1.275 0.459 ----- -1.243 2.057 0.394 RESID 379 (L): -2.530 0.272 ----- -1.977 -0.311 0.274 RESID 380 (I): -6.413 0.198 ----- -0.547 0.203 -0.170 RESID 381 (Q): 4.945 0.190 ----- -0.291 -0.323 -0.047 RESID 382 (M): 3.874 0.399 ----- -0.235 -3.882 0.167 RESID 383 (A): -3.329 -0.197 ----- 2.627 0.850 -0.545 RESID 384 (D): -8.552 0.155 ----- -1.888 2.067 -1.199 RESID 385 (G): -1.297 ----- ----- 0.125 ----- 0.581 RESID 386 (N): 5.588 -0.322 ----- 2.580 -2.477 0.048 RESID 387 (Q): 1.438 -0.658 ----- 1.633 ----- 0.199 RESID 388 (S): -5.607 -0.163 ----- 0.555 -1.262 -0.837 RESID 389 (Q): -0.851 -0.447 ----- 0.840 0.756 -1.527 RESID 390 (L): -2.562 -0.351 ----- 0.626 1.931 -0.139 RESID 391 (A): -3.554 -0.588 ----- -0.126 0.050 -0.120 RESID 392 (M): -4.008 -0.484 ----- 0.586 0.392 -0.183 RESID 393 (N): -1.618 -0.348 ----- -0.146 -0.701 -0.159 RESID 394 (H): -2.722 0.012 ----- -1.064 1.172 -0.960 RESID 395 (L): -3.778 -0.064 ----- 0.297 0.172 -0.303 RESID 396 (N): -4.972 -0.571 ----- 1.903 0.506 -0.696 RESID 397 (G): 8.154 ----- ----- 0.633 ----- 1.049 RESID 398 (Q): -2.518 -0.061 ----- -1.095 -2.352 -0.756 RESID 399 (K): -0.765 0.581 ----- -1.964 2.428 0.214 RESID 400 (M): 8.531 -0.303 ----- -0.985 2.395 0.642 RESID 401 (Y): 11.169 -0.329 ----- -0.837 -5.002 2.569 RESID 402 (G): -4.965 ----- ----- 0.651 ----- 1.023 RESID 403 (K): 2.019 -0.068 ----- -1.144 0.498 -0.076 RESID 404 (I): -1.594 0.021 ----- -0.379 -0.383 -0.593 RESID 405 (I): 5.714 ----- ----- ----- 2.943 1.217 RESID 406 (R): -2.467 0.544 ----- -2.647 0.397 0.231 RESID 407 (V): -0.228 0.068 ----- 0.118 -1.810 0.752 RESID 408 (T): 4.273 0.034 ----- -0.630 -0.004 -0.063 RESID 409 (L): -1.264 0.012 ----- 0.518 0.429 -0.381 RESID 410 (S): -1.094 0.002 ----- -1.949 0.447 -0.119 RESID 414 (T): -2.368 -0.078 ----- -2.025 1.373 -0.781 RESID 415 (V): 0.496 -0.201 ----- -1.700 -0.439 0.126 RESID 416 (Q): 6.542 -0.175 ----- -0.171 0.269 -0.209 RESID 417 (L): 6.709 0.098 ----- -2.309 0.422 0.264 RESID 418 (P): ----- -0.070 ----- -0.512 -0.083 ----- RESID 419 (R): 0.060 -0.088 ----- 0.635 0.015 0.384 RESID 420 (E): 1.423 -0.073 ----- -0.895 0.010 -0.297 RESID 421 (G): 4.782 ----- ----- 0.690 ----- 0.291 RESID 422 (L): -0.133 -0.778 ----- 1.250 0.703 -0.130 RESID 423 (D): 0.176 0.237 ----- -1.664 0.390 -0.254 RESID 424 (D): 6.056 0.106 ----- -0.757 0.453 -0.187 RESID 425 (Q): -0.425 -0.433 ----- -0.267 -4.165 0.360 RESID 426 (G): -1.960 ----- ----- -0.055 ----- 0.130 RESID 427 (L): 5.356 -0.599 ----- 0.828 0.102 -0.110 RESID 428 (T): 2.698 0.700 ----- 0.092 -0.956 0.563 RESID 429 (K): 1.928 -0.321 ----- -1.325 2.530 0.095 RESID 430 (D): -1.825 0.147 ----- 0.563 3.341 -0.566 RESID 431 (F): 4.075 0.227 ----- 0.660 4.106 0.679 RESID 432 (G): -0.504 ----- ----- 0.785 ----- 0.360 RESID 433 (N): -1.094 0.163 ----- -0.647 -0.704 0.886 RESID 434 (S): -0.483 -0.308 ----- -2.634 1.419 -1.237 RESID 435 (P): ----- -0.004 ----- -1.165 ----- ----- RESID 436 (L): 4.944 -1.280 ----- 0.880 -0.816 0.420 RESID 437 (H): 1.191 -0.774 ----- 0.821 -2.403 -0.734 RESID 438 (R): -0.105 ----- ----- ----- ----- 0.817 RESID 439 (F): 3.296 -0.126 ----- -0.076 -0.339 1.510 RESID 443 (G): 0.172 ----- ----- 0.143 ----- 0.246 RESID 449 (N): 0.375 ----- ----- ----- ----- 0.268 RESID 450 (I): 4.691 0.358 ----- -2.226 0.296 -0.810 RESID 451 (F): 5.754 ----- ----- ----- -1.260 -0.485 RESID 453 (P): ----- -1.426 ----- -1.031 ----- ----- RESID 454 (S): -2.085 -0.133 ----- -1.917 0.202 -0.789 RESID 455 (A): -3.387 -0.405 ----- 0.143 -1.314 -0.240 RESID 456 (T): -2.519 -0.563 ----- 0.504 -2.592 0.526 RESID 457 (L): 2.000 0.287 ----- -2.014 1.308 0.009 RESID 458 (H): -4.532 0.075 ----- -1.517 0.743 -0.225 RESID 459 (L): 7.376 0.403 ----- -0.004 -1.323 0.598 RESID 460 (S): -2.800 0.140 ----- -0.016 2.190 0.417 RESID 461 (N): -6.470 -0.191 ----- -0.118 -0.362 -0.654 RESID 462 (I): -7.329 0.221 ----- -1.062 -0.383 0.302 RESID 464 (P): ----- -0.221 ----- -0.691 -0.045 ----- RESID 465 (S): -5.534 -0.378 ----- -0.211 -0.675 -0.892 RESID 466 (V): 2.358 -0.131 ----- 1.001 -1.998 0.087 RESID 467 (A): -0.180 -0.042 ----- -1.093 0.530 1.070 RESID 468 (E): 2.342 -0.855 ----- 0.431 -1.048 0.094 RESID 469 (E): -0.880 -0.495 ----- 1.778 -0.025 0.530 RESID 470 (D): -1.333 -0.510 ----- 1.725 -2.955 -0.962 RESID 471 (L): -3.406 0.138 ----- -0.167 ----- -1.389 RESID 472 (R): -0.072 -0.815 ----- 1.712 1.129 0.196 RESID 473 (T): -1.455 -0.279 ----- 1.028 0.479 0.261 RESID 474 (L): -0.420 -0.240 ----- 0.078 1.264 -0.258 RESID 475 (F): -3.957 -0.647 ----- 2.777 -0.047 -0.609 RESID 476 (A): 5.684 0.822 ----- 1.472 -0.329 1.090 RESID 477 (N): 2.370 -0.229 ----- 1.092 -1.900 0.345 RESID 478 (T): -4.335 0.048 ----- -1.296 1.458 -0.260 RESID 479 (G): -0.804 ----- ----- 0.040 ----- 0.076 RESID 480 (G): -3.312 ----- ----- -0.816 ----- -0.841 RESID 481 (T): 2.701 -0.451 ----- -0.737 1.792 0.880 RESID 482 (V): 3.663 -0.214 ----- 0.714 -2.372 0.886 RESID 483 (K): 8.053 0.295 ----- -1.009 3.292 1.181 RESID 484 (A): -4.028 0.358 ----- -0.759 2.578 0.159 RESID 485 (F): -4.386 -0.657 ----- 1.340 1.606 0.055 RESID 486 (K): -0.631 0.493 ----- 2.553 1.693 -0.518 RESID 487 (F): 4.510 0.312 ----- 3.789 0.815 1.937 RESID 492 (K): -0.467 ----- ----- ----- 0.996 0.056 RESID 493 (M): -3.150 0.329 ----- -1.208 -4.701 0.065 RESID 494 (A): -1.903 ----- ----- ----- 2.270 0.064 RESID 495 (L): 2.367 -0.780 ----- 1.485 -0.132 0.251 RESID 496 (L): 0.946 -0.285 ----- -0.808 -0.374 -0.579 RESID 497 (Q): 6.785 0.079 ----- -0.355 0.697 0.353 RESID 498 (M): 0.846 1.067 ----- -1.357 -2.996 0.250 RESID 499 (A): -6.041 -0.344 ----- 1.887 0.466 -0.481 RESID 500 (T): -9.014 0.264 ----- -1.926 ----- -0.280 RESID 501 (V): -3.270 -0.686 ----- 0.537 -0.391 0.047 RESID 502 (E): -0.918 -0.168 ----- 0.819 0.227 0.390 RESID 503 (E): 0.415 -0.298 ----- 0.034 -0.762 -0.807 RESID 504 (A): 0.243 0.025 ----- 0.323 1.008 -0.489 RESID 505 (I): -2.186 -0.411 ----- 1.795 0.654 0.030 RESID 506 (Q): -3.869 -0.521 ----- -0.044 0.014 -0.944 RESID 507 (A): -5.516 -0.230 ----- -0.103 -0.019 -0.183 RESID 508 (L): 1.722 -0.583 ----- 3.082 1.398 -0.101 RESID 509 (I): -4.782 -0.321 ----- 0.166 0.430 -0.283 RESID 510 (D): -3.218 -0.015 ----- 0.577 0.255 -0.144 RESID 511 (L): -2.224 -0.146 ----- -0.100 0.341 0.404 RESID 512 (H): -0.465 0.196 ----- 0.344 0.686 0.540 RESID 513 (N): 8.276 -0.446 ----- 2.260 0.392 0.175 RESID 514 (Y): 1.717 -0.786 ----- 2.884 1.496 0.223 RESID 515 (N): 3.810 -0.751 ----- -0.263 -2.996 -0.848 RESID 516 (L): 7.715 0.168 ----- -0.680 3.369 -0.165 RESID 517 (G): 0.931 ----- ----- -0.416 ----- 0.023 RESID 518 (E): -3.240 -0.445 ----- -0.839 -1.209 0.008 RESID 519 (N): -1.994 -0.664 ----- 1.645 -2.424 0.756 RESID 520 (H): 1.845 0.582 ----- -0.455 2.497 -0.081 RESID 521 (H): 7.962 0.880 ----- -1.013 1.839 -0.156 RESID 522 (L): ----- 0.366 ----- -2.709 0.909 ----- RESID 523 (R): 15.277 1.057 ----- -0.075 -1.237 0.716 RESID 524 (V): 7.346 0.035 ----- 0.642 -0.117 2.724 RESID 525 (S): 1.247 -0.040 ----- 0.382 0.519 0.179 RESID 526 (F): -1.734 -0.094 ----- -0.868 0.029 -0.189 RESID 527 (S): -3.359 -0.319 ----- 0.009 -0.010 0.167 RESID 528 (K): 3.646 -0.328 ----- -0.860 0.029 -0.792 RESID 529 (S): 0.189 -0.085 ----- -0.809 0.738 0.398 RESID 530 (T): 2.871 -0.401 ----- 0.250 -0.270 -0.291 DATA CS_STAT_INFO N RMS: 4.251 ppm Count: 171 Average Difference: -0.191 +/- 4.259 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 184 Average Difference: 0.115 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.383 ppm Count: 170 Average Difference: 0.035 +/- 1.387 ppm DATA CS_STAT_INFO CB RMS: 1.603 ppm Count: 151 Average Difference: -0.054 +/- 1.607 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 171 Average Difference: -0.009 +/- 0.653 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 332 (V): N 118.436 118.436 113.935 4.501 RESID 332 (V): HA 4.090 4.090 4.651 -0.561 RESID 332 (V): CA 62.221 62.221 60.337 1.884 RESID 332 (V): CB 32.555 32.555 34.647 -2.092 RESID 332 (V): H 8.152 8.152 8.026 0.126 RESID 333 (S): N 118.633 118.633 115.202 3.431 RESID 333 (S): HA 4.393 4.393 4.643 -0.250 RESID 333 (S): CA 57.748 57.748 58.749 -1.001 RESID 333 (S): CB 63.948 63.948 64.014 -0.066 RESID 333 (S): H 8.330 8.330 8.684 -0.354 RESID 334 (A): N 125.671 125.671 124.161 1.510 RESID 334 (A): HA 4.280 4.280 4.604 -0.324 RESID 334 (A): CA 52.671 52.671 52.397 0.274 RESID 334 (A): CB 19.334 19.334 20.426 -1.092 RESID 334 (A): H 8.302 8.302 7.668 0.634 RESID 335 (G): N 106.835 106.835 105.850 0.985 RESID 335 (G): CA 45.204 45.204 45.249 -0.046 RESID 335 (G): H 8.216 8.216 7.767 0.449 RESID 336 (G): N 107.412 107.412 109.762 -2.350 RESID 336 (G): CA 45.221 45.221 45.006 0.215 RESID 336 (G): H 8.117 8.117 8.331 -0.214 RESID 337 (N): N 116.088 116.088 117.692 -1.604 RESID 337 (N): HA 4.771 4.771 4.788 -0.017 RESID 337 (N): CA 53.610 53.610 53.310 0.300 RESID 337 (N): CB 37.748 37.748 40.306 -2.558 RESID 337 (N): H 8.468 8.468 8.788 -0.320 RESID 338 (T): N 107.842 107.842 109.482 -1.640 RESID 338 (T): HA 3.999 3.999 4.078 -0.079 RESID 338 (T): CA 62.393 62.393 63.216 -0.823 RESID 338 (T): CB 69.303 69.303 68.242 1.061 RESID 338 (T): H 8.064 8.064 8.077 -0.013 RESID 339 (V): N 121.584 121.584 113.219 8.365 RESID 339 (V): CB 32.196 32.196 35.827 -3.631 RESID 339 (V): H 8.432 8.432 7.444 0.988 RESID 340 (L): N 127.153 127.153 122.059 5.094 RESID 340 (L): HA 4.776 4.776 4.643 0.133 RESID 340 (L): CA 52.754 52.754 54.300 -1.546 RESID 340 (L): CB 44.527 44.527 45.831 -1.304 RESID 340 (L): H 9.169 9.169 8.630 0.539 RESID 341 (L): N 122.293 122.293 128.260 -5.967 RESID 341 (L): HA 5.043 5.043 5.135 -0.092 RESID 341 (L): CA 53.937 53.937 53.188 0.749 RESID 341 (L): CB 43.440 43.440 44.495 -1.054 RESID 341 (L): H 9.002 9.002 8.667 0.335 RESID 342 (V): N 128.575 128.575 118.077 10.498 RESID 342 (V): HA 5.284 5.284 5.050 0.234 RESID 342 (V): CA 59.533 59.533 59.618 -0.085 RESID 342 (V): CB 33.631 33.631 35.441 -1.810 RESID 342 (V): H 9.443 9.443 8.815 0.628 RESID 343 (S): N 119.193 119.193 116.406 2.787 RESID 343 (S): HA 5.434 5.434 4.935 0.499 RESID 343 (S): CA 57.054 57.054 56.047 1.006 RESID 343 (S): CB 66.320 66.320 66.055 0.265 RESID 343 (S): H 9.365 9.365 8.936 0.429 RESID 344 (N): N 116.394 116.394 118.245 -1.851 RESID 344 (N): HA 4.331 4.331 4.468 -0.137 RESID 344 (N): CA 54.458 54.458 54.200 0.258 RESID 344 (N): CB 39.089 39.089 37.706 1.383 RESID 344 (N): H 8.072 8.072 8.542 -0.470 RESID 345 (L): N 111.879 111.879 117.403 -5.524 RESID 345 (L): HA 4.143 4.143 4.413 -0.270 RESID 345 (L): CA 53.770 53.770 53.935 -0.165 RESID 345 (L): CB 42.368 42.368 42.658 -0.290 RESID 345 (L): H 8.658 8.658 8.742 -0.084 RESID 346 (N): N 115.665 115.665 116.369 -0.704 RESID 346 (N): HA 4.413 4.413 4.713 -0.300 RESID 346 (N): CA 52.409 52.409 52.898 -0.489 RESID 346 (N): CB 38.190 38.190 39.026 -0.836 RESID 346 (N): H 8.315 8.315 8.414 -0.099 RESID 347 (E): N 126.441 126.441 116.959 9.482 RESID 347 (E): HA 3.837 3.837 3.966 -0.129 RESID 347 (E): CA 58.990 58.990 58.046 0.944 RESID 347 (E): CB 29.510 29.510 28.330 1.180 RESID 347 (E): H 9.104 9.104 8.384 0.720 RESID 348 (E): N 114.766 114.766 115.028 -0.262 RESID 348 (E): HA 4.130 4.130 4.456 -0.326 RESID 348 (E): CA 57.573 57.573 56.855 0.718 RESID 348 (E): CB 30.426 30.426 31.036 -0.610 RESID 348 (E): H 7.785 7.785 8.735 -0.950 RESID 349 (M): N 112.793 112.793 114.488 -1.695 RESID 349 (M): HA 4.384 4.384 4.607 -0.223 RESID 349 (M): CA 54.717 54.717 56.303 -1.586 RESID 349 (M): CB 34.761 34.761 35.256 -0.495 RESID 349 (M): H 6.924 6.924 8.137 -1.213 RESID 350 (V): N 116.816 116.816 123.128 -6.312 RESID 350 (V): HA 3.835 3.835 4.026 -0.191 RESID 350 (V): CA 64.331 64.331 63.052 1.279 RESID 350 (V): CB 31.894 31.894 29.794 2.100 RESID 350 (V): H 7.763 7.763 7.754 0.009 RESID 351 (T): N 112.273 112.273 116.934 -4.661 RESID 351 (T): HA 4.876 4.876 4.483 0.393 RESID 351 (T): CA 58.264 58.264 63.179 -4.915 RESID 351 (T): H 7.292 7.292 8.090 -0.798 RESID 352 (P): HA 4.189 4.189 4.707 -0.518 RESID 352 (P): CA 66.940 66.940 62.230 4.710 RESID 353 (Q): N 114.210 114.210 117.916 -3.706 RESID 353 (Q): HA 4.033 4.033 4.341 -0.308 RESID 353 (Q): CA 59.273 59.273 59.479 -0.206 RESID 353 (Q): CB 27.519 27.519 27.344 0.175 RESID 353 (Q): H 8.345 8.345 8.936 -0.591 RESID 354 (S): N 115.284 115.284 115.173 0.111 RESID 354 (S): HA 4.414 4.414 4.435 -0.021 RESID 354 (S): CA 60.544 60.544 62.014 -1.470 RESID 354 (S): CB 63.176 63.176 62.734 0.442 RESID 354 (S): H 8.188 8.188 8.482 -0.294 RESID 355 (L): N 120.373 120.373 121.469 -1.096 RESID 355 (L): HA 4.199 4.199 4.240 -0.041 RESID 355 (L): CA 57.690 57.690 58.082 -0.392 RESID 355 (L): CB 41.912 41.912 41.304 0.608 RESID 355 (L): H 7.207 7.207 7.571 -0.364 RESID 356 (F): N 119.330 119.330 119.490 -0.160 RESID 356 (F): HA 3.654 3.654 4.349 -0.695 RESID 356 (F): CA 61.539 61.539 60.916 0.623 RESID 356 (F): CB 38.299 38.299 39.321 -1.022 RESID 356 (F): H 8.386 8.386 7.784 0.602 RESID 357 (T): N 114.690 114.690 116.101 -1.411 RESID 357 (T): HA 3.460 3.460 3.627 -0.167 RESID 357 (T): CA 66.041 66.041 64.964 1.077 RESID 357 (T): CB 68.582 68.582 68.310 0.272 RESID 357 (T): H 8.409 8.409 8.651 -0.242 RESID 358 (L): N 118.626 118.626 123.428 -4.802 RESID 358 (L): HA 3.920 3.920 3.881 0.039 RESID 358 (L): CA 58.493 58.493 58.606 -0.113 RESID 358 (L): CB 42.853 42.853 41.670 1.183 RESID 358 (L): H 7.857 7.857 8.013 -0.156 RESID 359 (F): N 113.525 113.525 113.648 -0.123 RESID 359 (F): HA 3.808 3.808 4.363 -0.555 RESID 359 (F): CA 61.696 61.696 60.121 1.575 RESID 359 (F): CB 37.617 37.617 38.626 -1.009 RESID 359 (F): H 8.560 8.560 8.211 0.349 RESID 360 (G): N 107.015 107.015 106.498 0.517 RESID 360 (G): CA 45.118 45.118 45.259 -0.141 RESID 360 (G): H 7.369 7.369 7.769 -0.400 RESID 361 (V): N 117.398 117.398 119.571 -2.173 RESID 361 (V): HA 3.130 3.130 4.125 -0.995 RESID 361 (V): CA 65.171 65.171 62.552 2.619 RESID 361 (V): CB 32.535 32.535 33.236 -0.701 RESID 361 (V): H 6.841 6.841 7.542 -0.701 RESID 362 (Y): N 111.888 111.888 119.229 -7.341 RESID 362 (Y): HA 4.292 4.292 4.660 -0.368 RESID 362 (Y): CA 59.403 59.403 59.334 0.069 RESID 362 (Y): CB 40.764 40.764 38.232 2.532 RESID 362 (Y): H 7.156 7.156 8.165 -1.009 RESID 363 (G): N 103.160 103.160 103.674 -0.514 RESID 363 (G): CA 43.894 43.894 44.133 -0.239 RESID 363 (G): H 7.473 7.473 7.307 0.166 RESID 364 (D): N 116.898 116.898 118.084 -1.186 RESID 364 (D): HA 4.384 4.384 3.102 1.282 RESID 364 (D): CA 52.647 52.647 54.780 -2.133 RESID 364 (D): H 8.083 8.083 7.979 0.104 RESID 366 (Q): N 125.155 125.155 127.273 -2.118 RESID 366 (Q): HA 4.317 4.317 4.458 -0.141 RESID 366 (Q): CA 56.211 56.211 58.017 -1.806 RESID 366 (Q): CB 29.211 29.211 30.491 -1.280 RESID 366 (Q): H 9.638 9.638 8.933 0.705 RESID 367 (R): N 112.164 112.164 114.029 -1.865 RESID 367 (R): HA 5.321 5.321 4.506 0.815 RESID 367 (R): CA 55.519 55.519 55.554 -0.035 RESID 367 (R): CB 35.695 35.695 34.793 0.902 RESID 367 (R): H 7.426 7.426 8.070 -0.644 RESID 368 (V): N 119.377 119.377 117.555 1.822 RESID 368 (V): HA 4.888 4.888 4.577 0.311 RESID 368 (V): CA 60.991 60.991 60.859 0.132 RESID 368 (V): CB 37.192 37.192 36.222 0.970 RESID 368 (V): H 8.564 8.564 8.496 0.068 RESID 369 (K): N 126.587 126.587 122.232 4.355 RESID 369 (K): HA 5.035 5.035 4.611 0.424 RESID 369 (K): CA 54.619 54.619 55.320 -0.701 RESID 369 (K): H 9.065 9.065 8.534 0.531 RESID 370 (I): N 128.806 128.806 122.453 6.353 RESID 370 (I): HA 4.065 4.065 4.400 -0.335 RESID 370 (I): CA 62.798 62.798 58.506 4.292 RESID 370 (I): CB 37.505 37.505 39.863 -2.358 RESID 370 (I): H 8.832 8.832 8.826 0.006 RESID 371 (L): N 127.476 127.476 122.142 5.334 RESID 371 (L): HA 3.937 3.937 4.711 -0.774 RESID 371 (L): CA 55.179 55.179 54.361 0.818 RESID 371 (L): H 8.020 8.020 8.569 -0.549 RESID 376 (D): N 113.413 113.413 124.273 -10.860 RESID 376 (D): HA 4.406 4.406 4.695 -0.289 RESID 376 (D): CA 52.543 52.543 54.852 -2.309 RESID 376 (D): CB 41.506 41.506 41.198 0.308 RESID 376 (D): H 7.764 7.764 8.442 -0.678 RESID 377 (S): N 114.345 114.345 117.604 -3.259 RESID 377 (S): HA 5.792 5.792 5.133 0.659 RESID 377 (S): CA 57.539 57.539 57.554 -0.015 RESID 377 (S): CB 68.010 68.010 65.728 2.283 RESID 377 (S): H 8.378 8.378 8.621 -0.243 RESID 378 (A): N 120.230 120.230 122.772 -2.542 RESID 378 (A): HA 5.170 5.170 4.715 0.455 RESID 378 (A): CA 50.108 50.108 51.270 -1.162 RESID 378 (A): CB 24.307 24.307 22.190 2.117 RESID 378 (A): H 9.189 9.189 8.736 0.453 RESID 379 (L): N 118.025 118.025 120.675 -2.650 RESID 379 (L): HA 5.450 5.450 5.147 0.303 RESID 379 (L): CA 52.336 52.336 54.677 -2.341 RESID 379 (L): CB 44.445 44.445 45.535 -1.090 RESID 379 (L): H 8.859 8.859 8.623 0.236 RESID 380 (I): N 119.985 119.985 126.379 -6.394 RESID 380 (I): HA 4.520 4.520 4.149 0.371 RESID 380 (I): CA 59.377 59.377 60.430 -1.053 RESID 380 (I): CB 40.730 40.730 39.639 1.091 RESID 380 (I): H 8.842 8.842 8.819 0.023 RESID 381 (Q): N 126.746 126.746 120.509 6.237 RESID 381 (Q): HA 4.956 4.956 4.833 0.123 RESID 381 (Q): CA 54.377 54.377 54.747 -0.370 RESID 381 (Q): CB 31.211 31.211 31.537 -0.326 RESID 381 (Q): H 8.647 8.647 8.786 -0.139 RESID 382 (M): N 124.864 124.864 120.438 4.426 RESID 382 (M): HA 5.228 5.228 4.722 0.506 RESID 382 (M): CA 53.089 53.089 54.224 -1.135 RESID 382 (M): CB 32.829 32.829 37.422 -4.593 RESID 382 (M): H 8.870 8.870 8.573 0.297 RESID 383 (A): N 118.520 118.520 121.738 -3.218 RESID 383 (A): HA 4.004 4.004 4.397 -0.393 RESID 383 (A): CA 55.041 55.041 51.920 3.121 RESID 383 (A): CB 19.855 19.855 19.009 0.846 RESID 383 (A): H 7.535 7.535 8.703 -1.168 RESID 384 (D): N 107.044 107.044 116.700 -9.656 RESID 384 (D): HA 4.441 4.441 4.271 0.170 RESID 384 (D): CA 52.858 52.858 54.785 -1.927 RESID 384 (D): CB 42.160 42.160 38.683 3.477 RESID 384 (D): H 7.049 7.049 7.910 -0.861 RESID 385 (G): N 104.559 104.559 104.444 0.115 RESID 385 (G): CA 45.869 45.869 45.648 0.221 RESID 385 (G): H 8.707 8.707 8.639 0.068 RESID 386 (N): N 121.978 121.978 113.614 8.364 RESID 386 (N): HA 4.459 4.459 4.836 -0.377 RESID 386 (N): CA 55.920 55.920 53.418 2.502 RESID 386 (N): CB 38.034 38.034 39.453 -1.419 RESID 386 (N): H 8.443 8.443 8.054 0.389 RESID 387 (Q): N 119.918 119.918 116.078 3.840 RESID 387 (Q): HA 3.860 3.860 4.438 -0.578 RESID 387 (Q): CA 59.168 59.168 57.690 1.478 RESID 387 (Q): H 8.608 8.608 8.350 0.258 RESID 388 (S): N 111.772 111.772 117.932 -6.160 RESID 388 (S): HA 4.063 4.063 4.394 -0.331 RESID 388 (S): CA 61.598 61.598 61.380 0.217 RESID 388 (S): CB 61.327 61.327 62.796 -1.469 RESID 388 (S): H 7.687 7.687 8.775 -1.088 RESID 389 (Q): N 119.765 119.765 120.653 -0.888 RESID 389 (Q): HA 3.757 3.757 4.321 -0.564 RESID 389 (Q): CA 59.390 59.390 58.270 1.120 RESID 389 (Q): CB 28.239 28.239 27.819 0.420 RESID 389 (Q): H 7.313 7.313 8.717 -1.404 RESID 390 (L): N 119.151 119.151 122.111 -2.960 RESID 390 (L): HA 3.809 3.809 4.182 -0.373 RESID 390 (L): CA 58.206 58.206 57.594 0.612 RESID 390 (L): CB 42.739 42.739 40.929 1.810 RESID 390 (L): H 7.873 7.873 8.008 -0.135 RESID 391 (A): N 117.955 117.955 121.342 -3.387 RESID 391 (A): HA 3.488 3.488 4.054 -0.566 RESID 391 (A): CA 55.101 55.101 55.247 -0.146 RESID 391 (A): CB 18.596 18.596 18.529 0.067 RESID 391 (A): H 8.126 8.126 8.519 -0.393 RESID 392 (M): N 115.175 115.175 119.583 -4.408 RESID 392 (M): HA 3.607 3.607 4.177 -0.570 RESID 392 (M): CA 60.013 60.013 57.705 2.308 RESID 392 (M): CB 33.087 33.087 32.048 1.039 RESID 392 (M): H 8.004 8.004 7.974 0.030 RESID 393 (N): N 114.643 114.643 116.114 -1.471 RESID 393 (N): HA 4.147 4.147 4.451 -0.304 RESID 393 (N): CA 55.844 55.844 56.203 -0.358 RESID 393 (N): CB 38.108 38.108 38.691 -0.583 RESID 393 (N): H 8.059 8.059 8.109 -0.050 RESID 394 (H): N 113.378 113.378 117.015 -3.637 RESID 394 (H): HA 4.569 4.569 4.522 0.047 RESID 394 (H): CA 57.436 57.436 58.655 -1.219 RESID 394 (H): CB 31.380 31.380 30.499 0.881 RESID 394 (H): H 7.410 7.410 8.137 -0.728 RESID 395 (L): N 113.636 113.636 117.363 -3.727 RESID 395 (L): HA 4.311 4.311 4.349 -0.038 RESID 395 (L): CA 54.959 54.959 54.560 0.399 RESID 395 (L): CB 42.445 42.445 41.942 0.503 RESID 395 (L): H 7.928 7.928 8.186 -0.258 RESID 396 (N): N 114.468 114.468 119.388 -4.920 RESID 396 (N): HA 4.192 4.192 4.722 -0.530 RESID 396 (N): CA 56.494 56.494 54.631 1.863 RESID 396 (N): CB 39.606 39.606 39.099 0.507 RESID 396 (N): H 7.337 7.337 7.997 -0.660 RESID 397 (G): N 113.631 113.631 105.548 8.083 RESID 397 (G): CA 45.912 45.912 45.260 0.652 RESID 397 (G): H 8.691 8.691 7.522 1.169 RESID 398 (Q): N 116.743 116.743 119.689 -2.946 RESID 398 (Q): HA 4.304 4.304 4.341 -0.037 RESID 398 (Q): CA 53.727 53.727 54.921 -1.194 RESID 398 (Q): CB 27.520 27.520 30.102 -2.582 RESID 398 (Q): H 7.289 7.289 8.052 -0.763 RESID 399 (K): N 118.871 118.871 119.483 -0.612 RESID 399 (K): HA 4.893 4.893 4.305 0.588 RESID 399 (K): CA 55.338 55.338 57.301 -1.963 RESID 399 (K): CB 34.045 34.045 31.577 2.468 RESID 399 (K): H 8.548 8.548 8.317 0.231 RESID 400 (M): N 121.680 121.680 113.156 8.524 RESID 400 (M): HA 4.283 4.283 4.573 -0.290 RESID 400 (M): CA 54.234 54.234 55.435 -1.201 RESID 400 (M): CB 34.079 34.079 31.747 2.332 RESID 400 (M): H 8.832 8.832 8.192 0.640 RESID 401 (Y): N 129.838 129.838 118.928 10.910 RESID 401 (Y): HA 4.367 4.367 4.591 -0.224 RESID 401 (Y): CA 58.517 58.517 58.362 0.155 RESID 401 (Y): CB 36.199 36.199 41.406 -5.207 RESID 401 (Y): H 10.355 10.355 8.100 2.255 RESID 402 (G): N 102.206 102.206 108.234 -6.028 RESID 402 (G): CA 45.793 45.793 44.918 0.875 RESID 402 (G): H 9.111 9.111 8.091 1.020 RESID 403 (K): N 119.554 119.554 117.546 2.008 RESID 403 (K): HA 4.534 4.534 4.599 -0.065 RESID 403 (K): CA 53.944 53.944 55.099 -1.155 RESID 403 (K): CB 35.262 35.262 34.763 0.499 RESID 403 (K): H 7.511 7.511 7.580 -0.069 RESID 404 (I): N 120.369 120.369 122.101 -1.732 RESID 404 (I): HA 4.028 4.028 3.996 0.032 RESID 404 (I): CA 60.763 60.763 61.155 -0.392 RESID 404 (I): CB 36.887 36.887 37.255 -0.368 RESID 404 (I): H 8.337 8.337 8.945 -0.608 RESID 405 (I): N 125.586 125.586 119.912 5.674 RESID 405 (I): CB 39.713 39.713 36.749 2.964 RESID 405 (I): H 8.724 8.724 7.501 1.223 RESID 406 (R): N 121.668 121.668 123.741 -2.073 RESID 406 (R): HA 5.055 5.055 4.506 0.549 RESID 406 (R): CA 53.736 53.736 56.407 -2.671 RESID 406 (R): CB 31.596 31.596 31.233 0.363 RESID 406 (R): H 8.154 8.154 7.895 0.259 RESID 407 (V): N 124.189 124.189 124.553 -0.364 RESID 407 (V): HA 4.992 4.992 4.927 0.065 RESID 407 (V): CA 61.249 61.249 61.152 0.097 RESID 407 (V): CB 34.454 34.454 36.496 -2.042 RESID 407 (V): H 8.915 8.915 8.220 0.695 RESID 408 (T): N 117.424 117.424 116.654 0.770 RESID 408 (T): HA 4.719 4.719 4.608 0.111 RESID 408 (T): CA 59.339 59.339 60.671 -1.332 RESID 408 (T): CB 71.919 71.919 71.638 0.281 RESID 408 (T): H 8.883 8.883 9.005 -0.122 RESID 409 (L): N 120.939 120.939 122.862 -1.923 RESID 409 (L): HA 4.427 4.427 4.229 0.198 RESID 409 (L): CA 55.004 55.004 55.313 -0.309 RESID 409 (L): CB 42.524 42.524 42.352 0.172 RESID 409 (L): H 8.268 8.268 8.617 -0.349 RESID 410 (S): N 118.432 118.432 115.207 3.225 RESID 410 (S): HA 4.305 4.305 4.740 -0.435 RESID 410 (S): CA 57.162 57.162 56.817 0.345 RESID 410 (S): CB 64.100 64.100 64.409 -0.309 RESID 410 (S): H 8.428 8.428 8.359 0.069 RESID 414 (T): N 108.862 108.862 109.195 -0.333 RESID 414 (T): HA 4.136 4.136 4.570 -0.434 RESID 414 (T): CA 59.816 59.816 60.279 -0.463 RESID 414 (T): CB 70.800 70.800 70.834 -0.034 RESID 414 (T): H 7.507 7.507 8.046 -0.539 RESID 415 (V): N 121.621 121.621 117.949 3.672 RESID 415 (V): HA 3.822 3.822 4.468 -0.646 RESID 415 (V): CA 61.506 61.506 60.259 1.247 RESID 415 (V): CB 32.010 32.010 35.092 -3.082 RESID 415 (V): H 8.146 8.146 8.263 -0.117 RESID 416 (Q): N 125.218 125.218 118.365 6.853 RESID 416 (Q): HA 4.094 4.094 4.322 -0.228 RESID 416 (Q): CA 55.773 55.773 55.908 -0.135 RESID 416 (Q): CB 29.525 29.525 29.288 0.237 RESID 416 (Q): H 8.330 8.330 8.525 -0.195 RESID 417 (L): N 123.766 123.766 119.419 4.347 RESID 417 (L): HA 4.438 4.438 4.143 0.295 RESID 417 (L): CA 52.059 52.059 54.761 -2.702 RESID 417 (L): CB 40.725 40.725 39.504 1.221 RESID 417 (L): H 8.331 8.331 8.344 -0.013 RESID 418 (P): HA 4.320 4.320 4.316 0.004 RESID 418 (P): CA 62.898 62.898 63.845 -0.947 RESID 418 (P): CB 31.775 31.775 32.145 -0.370 RESID 419 (R): N 120.079 120.079 119.595 0.484 RESID 419 (R): HA 4.143 4.143 4.362 -0.219 RESID 419 (R): CA 56.001 56.001 54.881 1.120 RESID 419 (R): CB 30.528 30.528 30.774 -0.246 RESID 419 (R): H 8.312 8.312 7.833 0.479 RESID 420 (E): N 120.304 120.304 119.354 0.950 RESID 420 (E): HA 4.044 4.044 4.138 -0.094 RESID 420 (E): CA 57.510 57.510 58.416 -0.906 RESID 420 (E): CB 29.326 29.326 29.320 0.006 RESID 420 (E): H 8.373 8.373 8.687 -0.314 RESID 421 (G): N 110.113 110.113 105.499 4.614 RESID 421 (G): CA 45.492 45.492 44.778 0.714 RESID 421 (G): H 8.435 8.435 8.071 0.364 RESID 422 (L): N 120.215 120.215 120.860 -0.645 RESID 422 (L): HA 4.328 4.328 4.915 -0.587 RESID 422 (L): CA 54.684 54.684 53.939 0.745 RESID 422 (L): CB 42.529 42.529 42.303 0.226 RESID 422 (L): H 7.790 7.790 7.984 -0.194 RESID 423 (D): N 119.671 119.671 119.132 0.539 RESID 423 (D): HA 4.522 4.522 4.302 0.220 RESID 423 (D): CA 53.814 53.814 55.527 -1.713 RESID 423 (D): CB 41.016 41.016 40.284 0.732 RESID 423 (D): H 8.245 8.245 8.516 -0.271 RESID 424 (D): N 120.793 120.793 114.584 6.209 RESID 424 (D): HA 4.445 4.445 4.329 0.116 RESID 424 (D): CA 54.392 54.392 55.220 -0.828 RESID 424 (D): CB 40.887 40.887 40.463 0.424 RESID 424 (D): H 8.216 8.216 8.389 -0.173 RESID 425 (Q): N 117.191 117.191 116.742 0.449 RESID 425 (Q): HA 4.105 4.105 4.540 -0.435 RESID 425 (Q): CA 56.115 56.115 56.436 -0.321 RESID 425 (Q): CB 27.199 27.199 31.489 -4.290 RESID 425 (Q): H 8.380 8.380 8.203 0.177 RESID 426 (G): N 106.974 106.974 108.601 -1.627 RESID 426 (G): CA 45.359 45.359 45.599 -0.240 RESID 426 (G): H 8.240 8.240 8.449 -0.209 RESID 427 (L): N 119.079 119.079 120.141 -1.062 RESID 427 (L): HA 4.296 4.296 4.362 -0.066 RESID 427 (L): CA 55.145 55.145 55.619 -0.474 RESID 427 (L): CB 42.185 42.185 40.143 2.042 RESID 427 (L): H 7.842 7.842 8.111 -0.269 RESID 428 (T): N 114.326 114.326 110.325 4.001 RESID 428 (T): HA 5.180 5.180 4.312 0.868 RESID 428 (T): CA 60.733 60.733 61.145 -0.412 RESID 428 (T): CB 69.920 69.920 70.396 -0.476 RESID 428 (T): H 8.031 8.031 7.497 0.534 RESID 429 (K): N 122.898 122.898 120.095 2.803 RESID 429 (K): HA 4.257 4.257 4.458 -0.201 RESID 429 (K): CA 54.434 54.434 54.775 -0.341 RESID 429 (K): CB 36.499 36.499 32.881 3.618 RESID 429 (K): H 8.787 8.787 8.504 0.283 RESID 430 (D): N 123.273 123.273 125.131 -1.858 RESID 430 (D): HA 4.745 4.745 4.613 0.132 RESID 430 (D): CA 53.195 53.195 52.455 0.740 RESID 430 (D): CB 43.175 43.175 39.804 3.371 RESID 430 (D): H 8.327 8.327 8.375 -0.048 RESID 431 (F): N 123.916 123.916 119.302 4.614 RESID 431 (F): HA 4.518 4.518 4.343 0.175 RESID 431 (F): CA 57.200 57.200 56.089 1.111 RESID 431 (F): CB 40.944 40.944 36.759 4.185 RESID 431 (F): H 8.723 8.723 7.854 0.869 RESID 432 (G): N 108.085 108.085 107.765 0.320 RESID 432 (G): CA 47.309 47.309 46.968 0.341 RESID 432 (G): H 8.741 8.741 8.582 0.159 RESID 433 (N): N 117.492 117.492 118.528 -1.036 RESID 433 (N): HA 4.772 4.772 4.529 0.243 RESID 433 (N): CA 53.187 53.187 53.394 -0.207 RESID 433 (N): CB 38.024 38.024 37.679 0.345 RESID 433 (N): H 8.907 8.907 7.718 1.189 RESID 434 (S): N 113.570 113.570 114.629 -1.059 RESID 434 (S): HA 4.336 4.336 4.420 -0.084 RESID 434 (S): CA 56.275 56.275 59.186 -2.911 RESID 434 (S): CB 63.723 63.723 61.820 1.903 RESID 434 (S): H 7.217 7.217 8.370 -1.153 RESID 435 (P): HA 4.505 4.505 4.399 0.106 RESID 435 (P): CA 63.360 63.360 63.946 -0.586 RESID 436 (L): N 116.190 116.190 110.533 5.657 RESID 436 (L): HA 4.223 4.223 5.429 -1.206 RESID 436 (L): CA 54.521 54.521 53.669 0.852 RESID 436 (L): CB 41.964 41.964 42.898 -0.933 RESID 436 (L): H 8.180 8.180 7.411 0.769 RESID 437 (H): N 120.084 120.084 115.126 4.958 RESID 437 (H): HA 4.408 4.408 5.177 -0.769 RESID 437 (H): CA 56.135 56.135 54.597 1.538 RESID 437 (H): CB 31.500 31.500 31.931 -0.431 RESID 437 (H): H 7.079 7.079 7.308 -0.229 RESID 438 (R): N 123.100 123.100 122.198 0.902 RESID 438 (R): H 9.419 9.419 8.813 0.606 RESID 439 (F): N 118.182 118.182 116.246 1.936 RESID 439 (F): HA 4.327 4.327 4.647 -0.320 RESID 439 (F): CA 58.654 58.654 59.120 -0.466 RESID 439 (F): CB 37.270 37.270 38.447 -1.177 RESID 439 (F): H 9.546 9.546 7.990 1.556 RESID 443 (G): N 108.659 108.659 105.760 2.899 RESID 443 (G): CA 44.948 44.948 45.517 -0.569 RESID 443 (G): H 8.487 8.487 8.492 -0.005 RESID 449 (N): N 117.354 117.354 119.365 -2.011 RESID 449 (N): H 7.701 7.701 8.479 -0.778 RESID 450 (I): N 119.490 119.490 111.938 7.552 RESID 450 (I): HA 3.925 3.925 3.783 0.142 RESID 450 (I): CA 60.361 60.361 62.801 -2.440 RESID 450 (I): CB 37.986 37.986 37.599 0.387 RESID 450 (I): H 7.248 7.248 7.882 -0.634 RESID 451 (F): N 124.548 124.548 119.352 5.196 RESID 451 (F): CB 40.010 40.010 41.447 -1.437 RESID 451 (F): H 7.718 7.718 8.181 -0.463 RESID 453 (P): HA 1.450 1.450 2.352 -0.902 RESID 453 (P): CA 62.380 62.380 61.819 0.561 RESID 454 (S): N 116.618 116.618 116.436 0.182 RESID 454 (S): HA 4.415 4.415 4.513 -0.098 RESID 454 (S): CA 55.657 55.657 57.715 -2.058 RESID 454 (S): CB 65.778 65.778 65.311 0.467 RESID 454 (S): H 6.517 6.517 7.467 -0.950 RESID 455 (A): N 119.555 119.555 122.992 -3.437 RESID 455 (A): HA 4.016 4.016 4.426 -0.410 RESID 455 (A): CA 53.527 53.527 53.401 0.126 RESID 455 (A): CB 18.032 18.032 19.464 -1.432 RESID 455 (A): H 8.333 8.333 8.649 -0.316 RESID 456 (T): N 111.646 111.646 114.027 -2.381 RESID 456 (T): HA 4.432 4.432 5.044 -0.612 RESID 456 (T): CA 62.792 62.792 61.209 1.583 RESID 456 (T): CB 68.470 68.470 71.130 -2.660 RESID 456 (T): H 8.004 8.004 7.544 0.460 RESID 457 (L): N 126.262 126.262 123.879 2.383 RESID 457 (L): HA 4.840 4.840 4.659 0.181 RESID 457 (L): CA 52.152 52.152 54.240 -2.088 RESID 457 (L): CB 44.472 44.472 42.948 1.524 RESID 457 (L): H 9.281 9.281 9.289 -0.008 RESID 458 (H): N 120.612 120.612 125.225 -4.613 RESID 458 (H): HA 4.827 4.827 4.746 0.081 RESID 458 (H): CA 55.127 55.127 56.730 -1.603 RESID 458 (H): CB 33.200 33.200 32.514 0.687 RESID 458 (H): H 8.883 8.883 9.163 -0.280 RESID 459 (L): N 128.382 128.382 120.910 7.472 RESID 459 (L): HA 5.262 5.262 5.015 0.247 RESID 459 (L): CA 53.173 53.173 53.197 -0.024 RESID 459 (L): CB 43.880 43.880 45.348 -1.468 RESID 459 (L): H 9.093 9.093 8.468 0.625 RESID 460 (S): N 112.154 112.154 115.365 -3.211 RESID 460 (S): HA 5.261 5.261 4.802 0.459 RESID 460 (S): CA 57.334 57.334 57.583 -0.249 RESID 460 (S): CB 65.964 65.964 63.662 2.302 RESID 460 (S): H 8.927 8.927 8.793 0.134 RESID 461 (N): N 116.860 116.860 123.080 -6.220 RESID 461 (N): HA 4.381 4.381 4.701 -0.320 RESID 461 (N): CA 53.424 53.424 53.481 -0.057 RESID 461 (N): CB 38.181 38.181 38.187 -0.006 RESID 461 (N): H 8.408 8.408 8.542 -0.134 RESID 462 (I): N 117.706 117.706 122.810 -5.104 RESID 462 (I): HA 4.340 4.340 4.626 -0.286 RESID 462 (I): CA 58.677 58.677 57.416 1.261 RESID 462 (I): CB 38.264 38.264 39.606 -1.342 RESID 462 (I): H 7.856 7.856 7.971 -0.115 RESID 464 (P): HA 4.228 4.228 4.468 -0.240 RESID 464 (P): CA 64.305 64.305 64.404 -0.099 RESID 464 (P): CB 31.721 31.721 32.069 -0.348 RESID 465 (S): N 108.155 108.155 113.162 -5.007 RESID 465 (S): HA 4.122 4.122 4.403 -0.281 RESID 465 (S): CA 58.395 58.395 58.506 -0.111 RESID 465 (S): CB 62.901 62.901 63.701 -0.800 RESID 465 (S): H 7.342 7.342 8.057 -0.715 RESID 466 (V): N 122.606 122.606 120.132 2.474 RESID 466 (V): HA 4.004 4.004 4.159 -0.155 RESID 466 (V): CA 62.816 62.816 61.336 1.480 RESID 466 (V): CB 32.613 32.613 33.517 -0.904 RESID 466 (V): H 7.291 7.291 7.186 0.105 RESID 467 (A): N 128.651 128.651 128.802 -0.151 RESID 467 (A): HA 4.765 4.765 4.583 0.182 RESID 467 (A): CA 49.998 49.998 51.027 -1.029 RESID 467 (A): CB 21.435 21.435 20.751 0.684 RESID 467 (A): H 8.832 8.832 7.801 1.031 RESID 468 (E): N 121.861 121.861 119.376 2.485 RESID 468 (E): HA 2.942 2.942 3.728 -0.786 RESID 468 (E): CA 59.835 59.835 59.325 0.510 RESID 468 (E): CB 28.137 28.137 29.143 -1.006 RESID 468 (E): H 9.085 9.085 8.805 0.280 RESID 469 (E): N 115.238 115.238 116.789 -1.551 RESID 469 (E): HA 3.636 3.636 4.149 -0.513 RESID 469 (E): CA 59.975 59.975 58.415 1.560 RESID 469 (E): CB 28.975 28.975 29.104 -0.129 RESID 469 (E): H 9.127 9.127 8.668 0.459 RESID 470 (D): N 116.539 116.539 119.599 -3.060 RESID 470 (D): HA 4.279 4.279 4.794 -0.515 RESID 470 (D): CA 57.178 57.178 55.653 1.525 RESID 470 (D): CB 41.111 41.111 43.655 -2.544 RESID 470 (D): H 6.845 6.845 8.052 -1.207 RESID 471 (L): N 118.706 118.706 122.199 -3.493 RESID 471 (L): HA 3.995 3.995 3.895 0.100 RESID 471 (L): CA 57.592 57.592 57.593 -0.001 RESID 471 (L): H 7.174 7.174 8.621 -1.447 RESID 472 (R): N 117.480 117.480 117.530 -0.050 RESID 472 (R): HA 3.602 3.602 4.420 -0.818 RESID 472 (R): CA 61.081 61.081 59.428 1.653 RESID 472 (R): CB 29.813 29.813 28.731 1.082 RESID 472 (R): H 8.427 8.427 8.194 0.233 RESID 473 (T): N 114.788 114.788 116.324 -1.536 RESID 473 (T): HA 3.762 3.762 4.025 -0.263 RESID 473 (T): CA 66.512 66.512 65.527 0.985 RESID 473 (T): CB 68.939 68.939 68.420 0.519 RESID 473 (T): H 7.781 7.781 7.525 0.256 RESID 474 (L): N 120.563 120.563 121.069 -0.506 RESID 474 (L): HA 3.768 3.768 3.952 -0.184 RESID 474 (L): CA 58.275 58.275 58.225 0.050 RESID 474 (L): CB 42.664 42.664 41.350 1.314 RESID 474 (L): H 7.467 7.467 7.691 -0.224 RESID 475 (F): N 114.134 114.134 118.602 -4.468 RESID 475 (F): HA 3.770 3.770 4.446 -0.676 RESID 475 (F): CA 61.618 61.618 59.138 2.480 RESID 475 (F): CB 38.122 38.122 37.990 0.132 RESID 475 (F): H 7.983 7.983 8.642 -0.659 RESID 476 (A): N 125.602 125.602 121.790 3.812 RESID 476 (A): HA 4.301 4.301 3.433 0.868 RESID 476 (A): CA 54.154 54.154 53.047 1.107 RESID 476 (A): CB 18.030 18.030 17.743 0.287 RESID 476 (A): H 8.591 8.591 7.849 0.742 RESID 477 (N): N 115.515 115.515 112.925 2.590 RESID 477 (N): HA 4.533 4.533 4.780 -0.247 RESID 477 (N): CA 54.536 54.536 52.845 1.691 RESID 477 (N): CB 37.899 37.899 39.982 -2.083 RESID 477 (N): H 7.942 7.942 7.819 0.123 RESID 478 (T): N 107.903 107.903 113.203 -5.300 RESID 478 (T): HA 4.315 4.315 4.464 -0.149 RESID 478 (T): CA 63.079 63.079 63.948 -0.869 RESID 478 (T): CB 71.023 71.023 70.116 0.907 RESID 478 (T): H 7.250 7.250 7.496 -0.246 RESID 479 (G): N 107.479 107.479 108.091 -0.612 RESID 479 (G): CA 44.851 44.851 45.038 -0.187 RESID 479 (G): H 7.945 7.945 7.837 0.108 RESID 480 (G): N 105.949 105.949 109.284 -3.335 RESID 480 (G): CA 43.583 43.583 43.968 -0.384 RESID 480 (G): H 6.830 6.830 7.613 -0.783 RESID 481 (T): N 115.776 115.776 113.275 2.501 RESID 481 (T): HA 4.343 4.343 4.859 -0.516 RESID 481 (T): CA 62.206 62.206 62.600 -0.394 RESID 481 (T): CB 70.754 70.754 68.598 2.156 RESID 481 (T): H 9.195 9.195 8.452 0.743 RESID 482 (V): N 124.673 124.673 121.846 2.827 RESID 482 (V): HA 4.118 4.118 4.264 -0.146 RESID 482 (V): CA 62.500 62.500 62.006 0.494 RESID 482 (V): CB 30.909 30.909 33.796 -2.887 RESID 482 (V): H 8.598 8.598 7.635 0.963 RESID 483 (K): N 127.687 127.687 119.572 8.115 RESID 483 (K): HA 4.153 4.153 3.891 0.262 RESID 483 (K): CA 55.958 55.958 57.163 -1.205 RESID 483 (K): CB 33.242 33.242 29.996 3.246 RESID 483 (K): H 9.126 9.126 7.973 1.153 RESID 484 (A): N 117.315 117.315 121.432 -4.117 RESID 484 (A): HA 4.422 4.422 4.136 0.286 RESID 484 (A): CA 52.026 52.026 52.903 -0.877 RESID 484 (A): CB 22.169 22.169 19.605 2.564 RESID 484 (A): H 7.659 7.659 7.553 0.106 RESID 485 (F): N 120.002 120.002 124.739 -4.737 RESID 485 (F): HA 4.735 4.735 5.569 -0.834 RESID 485 (F): CA 57.371 57.371 56.433 0.938 RESID 485 (F): CB 43.341 43.341 41.980 1.361 RESID 485 (F): H 8.343 8.343 8.409 -0.066 RESID 486 (K): N 126.958 126.958 128.647 -1.689 RESID 486 (K): HA 4.146 4.146 4.556 -0.410 RESID 486 (K): CA 56.021 56.021 54.288 1.733 RESID 486 (K): CB 36.627 36.627 35.077 1.550 RESID 486 (K): H 7.970 7.970 8.795 -0.825 RESID 487 (F): N 125.035 125.035 119.785 5.250 RESID 487 (F): HA 4.473 4.473 4.926 -0.453 RESID 487 (F): CA 59.255 59.255 54.347 4.908 RESID 487 (F): CB 40.457 40.457 40.706 -0.249 RESID 487 (F): H 8.775 8.775 7.716 1.059 RESID 492 (K): N 114.927 114.927 118.027 -3.100 RESID 492 (K): CB 32.956 32.956 32.530 0.426 RESID 492 (K): H 8.096 8.096 8.168 -0.072 RESID 493 (M): N 112.539 112.539 115.744 -3.205 RESID 493 (M): HA 5.230 5.230 4.866 0.364 RESID 493 (M): CA 53.413 53.413 54.714 -1.301 RESID 493 (M): CB 32.195 32.195 36.828 -4.633 RESID 493 (M): H 7.738 7.738 7.729 0.009 RESID 494 (A): N 119.907 119.907 119.663 0.244 RESID 494 (A): CB 24.557 24.557 22.294 2.263 RESID 494 (A): H 8.758 8.758 8.535 0.223 RESID 495 (L): N 118.547 118.547 116.075 2.472 RESID 495 (L): HA 4.430 4.430 5.220 -0.790 RESID 495 (L): CA 55.205 55.205 53.778 1.427 RESID 495 (L): CB 45.542 45.542 45.592 -0.050 RESID 495 (L): H 8.263 8.263 8.389 -0.126 RESID 496 (L): N 120.496 120.496 119.482 1.014 RESID 496 (L): HA 5.089 5.089 5.452 -0.363 RESID 496 (L): CA 52.949 52.949 53.841 -0.892 RESID 496 (L): CB 45.607 45.607 46.023 -0.416 RESID 496 (L): H 8.391 8.391 9.027 -0.636 RESID 497 (Q): N 127.280 127.280 120.647 6.633 RESID 497 (Q): HA 5.087 5.087 5.035 0.052 RESID 497 (Q): CA 54.147 54.147 54.536 -0.389 RESID 497 (Q): CB 32.584 32.584 31.917 0.667 RESID 497 (Q): H 8.728 8.728 8.423 0.305 RESID 498 (M): N 124.717 124.717 123.446 1.271 RESID 498 (M): HA 5.665 5.665 4.573 1.092 RESID 498 (M): CA 52.930 52.930 54.438 -1.508 RESID 498 (M): CB 31.133 31.133 33.834 -2.701 RESID 498 (M): H 8.678 8.678 8.410 0.268 RESID 499 (A): N 118.759 118.759 123.185 -4.426 RESID 499 (A): HA 3.912 3.912 4.314 -0.402 RESID 499 (A): CA 55.801 55.801 53.536 2.265 RESID 499 (A): CB 19.594 19.594 19.571 0.023 RESID 499 (A): H 8.139 8.139 8.753 -0.614 RESID 500 (T): N 99.768 99.768 108.488 -8.720 RESID 500 (T): HA 4.722 4.722 4.505 0.217 RESID 500 (T): CA 58.087 58.087 59.538 -1.451 RESID 500 (T): H 6.939 6.939 7.356 -0.417 RESID 501 (V): N 121.001 121.001 123.764 -2.763 RESID 501 (V): HA 3.372 3.372 4.054 -0.682 RESID 501 (V): CA 66.115 66.115 65.868 0.247 RESID 501 (V): CB 31.556 31.556 31.870 -0.314 RESID 501 (V): H 8.712 8.712 8.749 -0.037 RESID 502 (E): N 118.994 118.994 120.112 -1.118 RESID 502 (E): HA 3.891 3.891 4.096 -0.205 RESID 502 (E): CA 61.141 61.141 60.372 0.769 RESID 502 (E): CB 29.023 29.023 28.987 0.036 RESID 502 (E): H 8.602 8.602 8.340 0.262 RESID 503 (E): N 118.481 118.481 119.341 -0.860 RESID 503 (E): HA 3.936 3.936 4.207 -0.271 RESID 503 (E): CA 58.747 58.747 59.146 -0.399 RESID 503 (E): CB 28.055 28.055 29.381 -1.325 RESID 503 (E): H 7.921 7.921 8.746 -0.825 RESID 504 (A): N 124.527 124.527 124.132 0.395 RESID 504 (A): HA 4.186 4.186 4.165 0.021 RESID 504 (A): CA 55.880 55.880 55.578 0.303 RESID 504 (A): CB 19.569 19.569 18.605 0.964 RESID 504 (A): H 7.828 7.828 8.360 -0.532 RESID 505 (I): N 117.570 117.570 120.041 -2.471 RESID 505 (I): HA 3.593 3.593 4.013 -0.420 RESID 505 (I): CA 66.680 66.680 64.983 1.697 RESID 505 (I): CB 38.715 38.715 38.111 0.604 RESID 505 (I): H 8.648 8.648 8.657 -0.009 RESID 506 (Q): N 115.758 115.758 120.283 -4.525 RESID 506 (Q): HA 3.696 3.696 4.216 -0.520 RESID 506 (Q): CA 58.302 58.302 58.602 -0.300 RESID 506 (Q): CB 28.270 28.270 27.869 0.401 RESID 506 (Q): H 7.389 7.389 8.393 -1.004 RESID 507 (A): N 117.991 117.991 123.591 -5.600 RESID 507 (A): HA 3.925 3.925 4.140 -0.215 RESID 507 (A): CA 55.336 55.336 55.455 -0.118 RESID 507 (A): CB 18.673 18.673 18.674 -0.001 RESID 507 (A): H 8.046 8.046 8.326 -0.280 RESID 508 (L): N 119.278 119.278 117.450 1.828 RESID 508 (L): HA 3.592 3.592 4.174 -0.582 RESID 508 (L): CA 60.597 60.597 57.571 3.026 RESID 508 (L): CB 42.028 42.028 40.595 1.433 RESID 508 (L): H 8.303 8.303 8.446 -0.143 RESID 509 (I): N 116.682 116.682 121.584 -4.902 RESID 509 (I): HA 3.397 3.397 3.761 -0.364 RESID 509 (I): CA 66.254 66.254 66.156 0.098 RESID 509 (I): CB 38.282 38.282 37.877 0.405 RESID 509 (I): H 7.923 7.923 8.165 -0.242 RESID 510 (D): N 116.726 116.726 120.176 -3.450 RESID 510 (D): HA 4.517 4.517 4.572 -0.055 RESID 510 (D): CA 57.409 57.409 56.886 0.523 RESID 510 (D): CB 41.673 41.673 41.598 0.075 RESID 510 (D): H 7.985 7.985 8.308 -0.323 RESID 511 (L): N 115.930 115.930 117.727 -1.797 RESID 511 (L): HA 4.516 4.516 4.723 -0.207 RESID 511 (L): CA 54.594 54.594 54.601 -0.007 RESID 511 (L): CB 42.305 42.305 41.921 0.384 RESID 511 (L): H 8.486 8.486 8.122 0.364 RESID 512 (H): N 120.091 120.091 120.514 -0.423 RESID 512 (H): HA 4.333 4.333 4.196 0.137 RESID 512 (H): CA 60.213 60.213 59.775 0.438 RESID 512 (H): CB 30.717 30.717 30.021 0.696 RESID 512 (H): H 8.426 8.426 7.931 0.495 RESID 513 (N): N 123.067 123.067 114.511 8.556 RESID 513 (N): HA 4.058 4.058 4.625 -0.567 RESID 513 (N): CA 55.184 55.184 52.811 2.373 RESID 513 (N): CB 39.154 39.154 39.066 0.088 RESID 513 (N): H 8.513 8.513 8.291 0.222 RESID 514 (Y): N 122.626 122.626 121.218 1.408 RESID 514 (Y): HA 3.901 3.901 4.680 -0.779 RESID 514 (Y): CA 60.423 60.423 57.623 2.800 RESID 514 (Y): CB 40.096 40.096 38.529 1.567 RESID 514 (Y): H 8.179 8.179 8.040 0.139 RESID 515 (N): N 124.311 124.311 120.660 3.651 RESID 515 (N): HA 3.976 3.976 4.737 -0.761 RESID 515 (N): CA 53.133 53.133 53.364 -0.230 RESID 515 (N): CB 36.664 36.664 39.594 -2.930 RESID 515 (N): H 7.942 7.942 8.782 -0.840 RESID 516 (L): N 126.151 126.151 118.606 7.545 RESID 516 (L): HA 4.292 4.292 4.111 0.181 RESID 516 (L): CA 54.941 54.941 55.403 -0.462 RESID 516 (L): CB 42.681 42.681 39.141 3.540 RESID 516 (L): H 8.227 8.227 8.423 -0.196 RESID 517 (G): N 106.864 106.864 104.515 2.349 RESID 517 (G): CA 44.123 44.123 44.475 -0.352 RESID 517 (G): H 7.724 7.724 7.542 0.182 RESID 518 (E): N 116.706 116.706 120.036 -3.330 RESID 518 (E): HA 3.790 3.790 4.191 -0.401 RESID 518 (E): CA 57.430 57.430 58.366 -0.936 RESID 518 (E): CB 27.806 27.806 29.141 -1.335 RESID 518 (E): H 8.788 8.788 8.807 -0.019 RESID 519 (N): N 112.693 112.693 114.333 -1.640 RESID 519 (N): HA 4.070 4.070 4.864 -0.794 RESID 519 (N): CA 54.406 54.406 52.813 1.593 RESID 519 (N): CB 37.807 37.807 39.801 -1.994 RESID 519 (N): H 8.747 8.747 8.022 0.725 RESID 520 (H): N 117.678 117.678 116.628 1.050 RESID 520 (H): HA 4.512 4.512 4.034 0.478 RESID 520 (H): CA 55.764 55.764 56.423 -0.659 RESID 520 (H): CB 28.746 28.746 26.438 2.308 RESID 520 (H): H 7.777 7.777 7.844 -0.067 RESID 521 (H): N 120.985 120.985 112.773 8.212 RESID 521 (H): HA 4.838 4.838 4.027 0.811 RESID 521 (H): CA 54.557 54.557 55.808 -1.251 RESID 521 (H): CB 28.853 28.853 27.473 1.380 RESID 521 (H): H 8.348 8.348 8.561 -0.213 RESID 522 (L): HA 4.215 4.215 3.843 0.372 RESID 522 (L): CA 55.175 55.175 57.498 -2.323 RESID 522 (L): CB 43.513 43.513 42.172 1.341 RESID 523 (R): N 125.142 125.142 110.685 14.457 RESID 523 (R): HA 5.185 5.185 4.633 0.552 RESID 523 (R): CA 54.569 54.569 54.796 -0.227 RESID 523 (R): CB 31.066 31.066 32.467 -1.401 RESID 523 (R): H 8.390 8.390 7.859 0.531 RESID 524 (V): N 126.763 126.763 119.683 7.080 RESID 524 (V): HA 4.959 4.959 5.026 -0.067 RESID 524 (V): CA 61.518 61.518 60.978 0.540 RESID 524 (V): CB 34.226 34.226 34.302 -0.076 RESID 524 (V): H 10.635 10.635 8.084 2.551 RESID 525 (S): N 121.217 121.217 119.758 1.459 RESID 525 (S): HA 4.280 4.280 4.458 -0.178 RESID 525 (S): CA 56.945 56.945 56.424 0.521 RESID 525 (S): CB 65.588 65.588 65.499 0.089 RESID 525 (S): H 8.981 8.981 8.846 0.135 RESID 526 (F): N 118.805 118.805 120.146 -1.341 RESID 526 (F): HA 4.909 4.909 5.113 -0.204 RESID 526 (F): CA 58.345 58.345 59.222 -0.877 RESID 526 (F): CB 39.681 39.681 39.754 -0.073 RESID 526 (F): H 7.861 7.861 8.328 -0.467 RESID 527 (S): N 111.583 111.583 114.933 -3.350 RESID 527 (S): HA 4.308 4.308 4.712 -0.404 RESID 527 (S): CA 56.622 56.622 56.516 0.106 RESID 527 (S): CB 64.804 64.804 64.673 0.131 RESID 527 (S): H 8.308 8.308 8.440 -0.132 RESID 528 (K): N 125.762 125.762 121.839 3.923 RESID 528 (K): HA 3.935 3.935 4.242 -0.307 RESID 528 (K): CA 56.234 56.234 57.285 -1.050 RESID 528 (K): CB 32.598 32.598 32.630 -0.032 RESID 528 (K): H 7.676 7.676 8.465 -0.789 RESID 529 (S): N 115.630 115.630 116.204 -0.574 RESID 529 (S): HA 4.356 4.356 4.472 -0.116 RESID 529 (S): CA 58.359 58.359 59.334 -0.975 RESID 529 (S): CB 64.509 64.509 63.815 0.694 RESID 529 (S): H 8.056 8.056 7.691 0.365 RESID 530 (T): N 113.182 113.182 111.356 1.826 RESID 530 (T): HA 4.338 4.338 4.742 -0.404 RESID 530 (T): CA 60.579 60.579 60.776 -0.197 RESID 530 (T): CB 70.753 70.753 70.876 -0.123 RESID 530 (T): H 7.895 7.895 8.180 -0.285 N HA C CA CB H RESID 333 (S): 3.431 -0.250 ----- -1.001 -0.066 -0.354 RESID 334 (A): 1.510 -0.324 ----- 0.274 -1.092 0.634 RESID 335 (G): 0.985 ----- ----- -0.046 ----- 0.449 RESID 336 (G): -2.350 ----- ----- 0.215 ----- -0.214 RESID 337 (N): -1.604 -0.017 ----- 0.300 -2.558 -0.320 RESID 338 (T): -1.640 -0.079 ----- -0.823 1.061 -0.013 RESID 339 (V): 8.365 ----- ----- ----- -3.631 0.988 RESID 340 (L): 5.094 0.133 ----- -1.546 -1.304 0.539 RESID 341 (L): -5.967 -0.092 ----- 0.749 -1.054 0.335 RESID 342 (V): 10.498 0.234 ----- -0.085 -1.810 0.628 RESID 343 (S): 2.787 0.499 ----- 1.006 0.265 0.429 RESID 344 (N): -1.851 -0.137 ----- 0.258 1.383 -0.470 RESID 345 (L): -5.524 -0.270 ----- -0.165 -0.290 -0.084 RESID 346 (N): -0.704 -0.300 ----- -0.489 -0.836 -0.099 RESID 347 (E): 9.482 -0.129 ----- 0.944 1.180 0.720 RESID 348 (E): -0.262 -0.326 ----- 0.718 -0.610 -0.950 RESID 349 (M): -1.695 -0.223 ----- -1.586 -0.495 -1.213 RESID 350 (V): -6.312 -0.191 ----- 1.279 2.100 0.009 RESID 351 (T): -4.661 0.393 ----- -4.915 ----- -0.798 RESID 352 (P): ----- -0.518 ----- 4.710 ----- ----- RESID 353 (Q): -3.706 -0.308 ----- -0.206 0.175 -0.591 RESID 354 (S): 0.111 -0.021 ----- -1.470 0.442 -0.294 RESID 355 (L): -1.096 -0.041 ----- -0.392 0.608 -0.364 RESID 356 (F): -0.160 -0.695 ----- 0.623 -1.022 0.602 RESID 357 (T): -1.411 -0.167 ----- 1.077 0.272 -0.242 RESID 358 (L): -4.802 0.039 ----- -0.113 1.183 -0.156 RESID 359 (F): -0.123 -0.555 ----- 1.575 -1.009 0.349 RESID 360 (G): 0.517 ----- ----- -0.141 ----- -0.400 RESID 361 (V): -2.173 -0.995 ----- 2.619 -0.701 -0.701 RESID 362 (Y): -7.341 -0.368 ----- 0.069 2.532 -1.009 RESID 363 (G): -0.514 ----- ----- -0.239 ----- 0.166 RESID 364 (D): -1.186 1.282 ----- -2.133 ----- 0.104 RESID 366 (Q): -2.118 -0.141 ----- -1.806 -1.280 0.705 RESID 367 (R): -1.865 0.815 ----- -0.035 0.902 -0.644 RESID 368 (V): 1.822 0.311 ----- 0.132 0.970 0.068 RESID 369 (K): 4.355 0.424 ----- -0.701 ----- 0.531 RESID 370 (I): 6.353 -0.335 ----- 4.292 -2.358 0.006 RESID 371 (L): 5.334 -0.774 ----- 0.818 ----- -0.549 RESID 376 (D): -10.860 -0.289 ----- -2.309 0.308 -0.678 RESID 377 (S): -3.259 0.659 ----- -0.015 2.283 -0.243 RESID 378 (A): -2.542 0.455 ----- -1.162 2.117 0.453 RESID 379 (L): -2.650 0.303 ----- -2.341 -1.090 0.236 RESID 380 (I): -6.394 0.371 ----- -1.053 1.091 0.023 RESID 381 (Q): 6.237 0.123 ----- -0.370 -0.326 -0.139 RESID 382 (M): 4.426 0.506 ----- -1.135 -4.593 0.297 RESID 383 (A): -3.218 -0.393 ----- 3.121 0.846 -1.168 RESID 384 (D): -9.656 0.170 ----- -1.927 3.477 -0.861 RESID 385 (G): 0.115 ----- ----- 0.221 ----- 0.068 RESID 386 (N): 8.364 -0.377 ----- 2.502 -1.419 0.389 RESID 387 (Q): 3.840 -0.578 ----- 1.478 ----- 0.258 RESID 388 (S): -6.160 -0.331 ----- 0.217 -1.469 -1.088 RESID 389 (Q): -0.888 -0.564 ----- 1.120 0.420 -1.404 RESID 390 (L): -2.960 -0.373 ----- 0.612 1.810 -0.135 RESID 391 (A): -3.387 -0.566 ----- -0.146 0.067 -0.393 RESID 392 (M): -4.408 -0.570 ----- 2.308 1.039 0.030 RESID 393 (N): -1.471 -0.304 ----- -0.358 -0.583 -0.050 RESID 394 (H): -3.637 0.047 ----- -1.219 0.881 -0.728 RESID 395 (L): -3.727 -0.038 ----- 0.399 0.503 -0.258 RESID 396 (N): -4.920 -0.530 ----- 1.863 0.507 -0.660 RESID 397 (G): 8.083 ----- ----- 0.652 ----- 1.169 RESID 398 (Q): -2.946 -0.037 ----- -1.194 -2.582 -0.763 RESID 399 (K): -0.612 0.588 ----- -1.963 2.468 0.231 RESID 400 (M): 8.524 -0.290 ----- -1.201 2.332 0.640 RESID 401 (Y): 10.910 -0.224 ----- 0.155 -5.207 2.255 RESID 402 (G): -6.028 ----- ----- 0.875 ----- 1.020 RESID 403 (K): 2.008 -0.065 ----- -1.155 0.499 -0.069 RESID 404 (I): -1.732 0.032 ----- -0.392 -0.368 -0.608 RESID 405 (I): 5.674 ----- ----- ----- 2.964 1.223 RESID 406 (R): -2.073 0.549 ----- -2.671 0.363 0.259 RESID 407 (V): -0.364 0.065 ----- 0.097 -2.042 0.695 RESID 408 (T): 0.770 0.111 ----- -1.332 0.281 -0.122 RESID 409 (L): -1.923 0.198 ----- -0.309 0.172 -0.349 RESID 410 (S): 3.225 -0.435 ----- 0.345 -0.309 0.069 RESID 414 (T): -0.333 -0.434 ----- -0.463 -0.034 -0.539 RESID 415 (V): 3.672 -0.646 ----- 1.247 -3.082 -0.117 RESID 416 (Q): 6.853 -0.228 ----- -0.135 0.237 -0.195 RESID 417 (L): 4.347 0.295 ----- -2.702 1.221 -0.013 RESID 418 (P): ----- 0.004 ----- -0.947 -0.370 ----- RESID 419 (R): 0.484 -0.219 ----- 1.120 -0.246 0.479 RESID 420 (E): 0.950 -0.094 ----- -0.906 0.006 -0.314 RESID 421 (G): 4.614 ----- ----- 0.714 ----- 0.364 RESID 422 (L): -0.645 -0.587 ----- 0.745 0.226 -0.194 RESID 423 (D): 0.539 0.220 ----- -1.713 0.732 -0.271 RESID 424 (D): 6.209 0.116 ----- -0.828 0.424 -0.173 RESID 425 (Q): 0.449 -0.435 ----- -0.321 -4.290 0.177 RESID 426 (G): -1.627 ----- ----- -0.240 ----- -0.209 RESID 427 (L): -1.062 -0.066 ----- -0.474 2.042 -0.269 RESID 428 (T): 4.001 0.868 ----- -0.412 -0.476 0.534 RESID 429 (K): 2.803 -0.201 ----- -0.341 3.618 0.283 RESID 430 (D): -1.858 0.132 ----- 0.740 3.371 -0.048 RESID 431 (F): 4.614 0.175 ----- 1.111 4.185 0.869 RESID 432 (G): 0.320 ----- ----- 0.341 ----- 0.159 RESID 433 (N): -1.036 0.243 ----- -0.207 0.345 1.189 RESID 434 (S): -1.059 -0.084 ----- -2.911 1.903 -1.153 RESID 435 (P): ----- 0.106 ----- -0.586 ----- ----- RESID 436 (L): 5.657 -1.206 ----- 0.852 -0.933 0.769 RESID 437 (H): 4.958 -0.769 ----- 1.538 -0.431 -0.229 RESID 438 (R): 0.902 ----- ----- ----- ----- 0.606 RESID 439 (F): 1.936 -0.320 ----- -0.466 -1.177 1.556 RESID 443 (G): 2.899 ----- ----- -0.569 ----- -0.005 RESID 449 (N): -2.011 ----- ----- ----- ----- -0.778 RESID 450 (I): 7.552 0.142 ----- -2.440 0.387 -0.634 RESID 451 (F): 5.196 ----- ----- ----- -1.437 -0.463 RESID 453 (P): ----- -0.902 ----- 0.561 ----- ----- RESID 454 (S): 0.182 -0.098 ----- -2.058 0.467 -0.950 RESID 455 (A): -3.437 -0.410 ----- 0.126 -1.432 -0.316 RESID 456 (T): -2.381 -0.612 ----- 1.583 -2.660 0.460 RESID 457 (L): 2.383 0.181 ----- -2.088 1.524 -0.008 RESID 458 (H): -4.613 0.081 ----- -1.603 0.687 -0.280 RESID 459 (L): 7.472 0.247 ----- -0.024 -1.468 0.625 RESID 460 (S): -3.211 0.459 ----- -0.249 2.302 0.134 RESID 461 (N): -6.220 -0.320 ----- -0.057 -0.006 -0.134 RESID 462 (I): -5.104 -0.286 ----- 1.261 -1.342 -0.115 RESID 464 (P): ----- -0.240 ----- -0.099 -0.348 ----- RESID 465 (S): -5.007 -0.281 ----- -0.111 -0.800 -0.715 RESID 466 (V): 2.474 -0.155 ----- 1.480 -0.904 0.105 RESID 467 (A): -0.151 0.182 ----- -1.029 0.684 1.031 RESID 468 (E): 2.485 -0.786 ----- 0.510 -1.006 0.280 RESID 469 (E): -1.551 -0.513 ----- 1.560 -0.129 0.459 RESID 470 (D): -3.060 -0.515 ----- 1.525 -2.544 -1.207 RESID 471 (L): -3.493 0.100 ----- -0.001 ----- -1.447 RESID 472 (R): -0.050 -0.818 ----- 1.653 1.082 0.233 RESID 473 (T): -1.536 -0.263 ----- 0.985 0.519 0.256 RESID 474 (L): -0.506 -0.184 ----- 0.050 1.314 -0.224 RESID 475 (F): -4.468 -0.676 ----- 2.480 0.132 -0.659 RESID 476 (A): 3.812 0.868 ----- 1.107 0.287 0.742 RESID 477 (N): 2.590 -0.247 ----- 1.691 -2.083 0.123 RESID 478 (T): -5.300 -0.149 ----- -0.869 0.907 -0.246 RESID 479 (G): -0.612 ----- ----- -0.187 ----- 0.108 RESID 480 (G): -3.335 ----- ----- -0.384 ----- -0.783 RESID 481 (T): 2.501 -0.516 ----- -0.394 2.156 0.743 RESID 482 (V): 2.827 -0.146 ----- 0.494 -2.887 0.963 RESID 483 (K): 8.115 0.262 ----- -1.205 3.246 1.153 RESID 484 (A): -4.117 0.286 ----- -0.877 2.564 0.106 RESID 485 (F): -4.737 -0.834 ----- 0.938 1.361 -0.066 RESID 486 (K): -1.689 -0.410 ----- 1.733 1.550 -0.825 RESID 487 (F): 5.250 -0.453 ----- 4.908 -0.249 1.059 RESID 492 (K): -3.100 ----- ----- ----- 0.426 -0.072 RESID 493 (M): -3.205 0.364 ----- -1.301 -4.633 0.009 RESID 494 (A): 0.244 ----- ----- ----- 2.263 0.223 RESID 495 (L): 2.472 -0.790 ----- 1.427 -0.050 -0.126 RESID 496 (L): 1.014 -0.363 ----- -0.892 -0.416 -0.636 RESID 497 (Q): 6.633 0.052 ----- -0.389 0.667 0.305 RESID 498 (M): 1.271 1.092 ----- -1.508 -2.701 0.268 RESID 499 (A): -4.426 -0.402 ----- 2.265 0.023 -0.614 RESID 500 (T): -8.720 0.217 ----- -1.451 ----- -0.417 RESID 501 (V): -2.763 -0.682 ----- 0.247 -0.314 -0.037 RESID 502 (E): -1.118 -0.205 ----- 0.769 0.036 0.262 RESID 503 (E): -0.860 -0.271 ----- -0.399 -1.325 -0.825 RESID 504 (A): 0.395 0.021 ----- 0.303 0.964 -0.532 RESID 505 (I): -2.471 -0.420 ----- 1.697 0.604 -0.009 RESID 506 (Q): -4.525 -0.520 ----- -0.300 0.401 -1.004 RESID 507 (A): -5.600 -0.215 ----- -0.118 -0.001 -0.280 RESID 508 (L): 1.828 -0.582 ----- 3.026 1.433 -0.143 RESID 509 (I): -4.902 -0.364 ----- 0.098 0.405 -0.242 RESID 510 (D): -3.450 -0.055 ----- 0.523 0.075 -0.323 RESID 511 (L): -1.797 -0.207 ----- -0.007 0.384 0.364 RESID 512 (H): -0.423 0.137 ----- 0.438 0.696 0.495 RESID 513 (N): 8.556 -0.567 ----- 2.373 0.088 0.222 RESID 514 (Y): 1.408 -0.779 ----- 2.800 1.567 0.139 RESID 515 (N): 3.651 -0.761 ----- -0.230 -2.930 -0.840 RESID 516 (L): 7.545 0.181 ----- -0.462 3.540 -0.196 RESID 517 (G): 2.349 ----- ----- -0.352 ----- 0.182 RESID 518 (E): -3.330 -0.401 ----- -0.936 -1.335 -0.019 RESID 519 (N): -1.640 -0.794 ----- 1.593 -1.994 0.725 RESID 520 (H): 1.050 0.478 ----- -0.659 2.308 -0.067 RESID 521 (H): 8.212 0.811 ----- -1.251 1.380 -0.213 RESID 522 (L): ----- 0.372 ----- -2.323 1.341 ----- RESID 523 (R): 14.457 0.552 ----- -0.227 -1.401 0.531 RESID 524 (V): 7.080 -0.067 ----- 0.540 -0.076 2.551 RESID 525 (S): 1.459 -0.178 ----- 0.521 0.089 0.135 RESID 526 (F): -1.341 -0.204 ----- -0.877 -0.073 -0.467 RESID 527 (S): -3.350 -0.404 ----- 0.106 0.131 -0.132 RESID 528 (K): 3.923 -0.307 ----- -1.050 -0.032 -0.789 RESID 529 (S): -0.574 -0.116 ----- -0.975 0.694 0.365 RESID 530 (T): 1.826 -0.404 ----- -0.197 -0.123 -0.285 DATA CS_STAT_INFO N RMS: 4.350 ppm Count: 171 Average Difference: -0.205 +/- 4.358 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 184 Average Difference: 0.127 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.399 ppm Count: 170 Average Difference: -0.043 +/- 1.403 ppm DATA CS_STAT_INFO CB RMS: 1.663 ppm Count: 151 Average Difference: -0.043 +/- 1.668 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 171 Average Difference: 0.012 +/- 0.623 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 332 (V): N 118.436 118.436 116.062 2.374 RESID 332 (V): HA 4.090 4.090 4.455 -0.365 RESID 332 (V): CA 62.221 62.221 59.563 2.658 RESID 332 (V): CB 32.555 32.555 34.502 -1.947 RESID 332 (V): H 8.152 8.152 7.756 0.396 RESID 333 (S): N 118.633 118.633 117.108 1.525 RESID 333 (S): HA 4.393 4.393 4.208 0.185 RESID 333 (S): CA 57.748 57.748 60.633 -2.885 RESID 333 (S): CB 63.948 63.948 63.170 0.778 RESID 333 (S): H 8.330 8.330 8.910 -0.580 RESID 334 (A): N 125.671 125.671 121.645 4.026 RESID 334 (A): HA 4.280 4.280 4.515 -0.235 RESID 334 (A): CA 52.671 52.671 52.535 0.136 RESID 334 (A): CB 19.334 19.334 20.140 -0.806 RESID 334 (A): H 8.302 8.302 7.602 0.700 RESID 335 (G): N 106.835 106.835 103.416 3.419 RESID 335 (G): CA 45.204 45.204 44.916 0.288 RESID 335 (G): H 8.216 8.216 7.949 0.267 RESID 336 (G): N 107.412 107.412 109.198 -1.786 RESID 336 (G): CA 45.221 45.221 45.334 -0.113 RESID 336 (G): H 8.117 8.117 8.415 -0.298 RESID 337 (N): N 116.088 116.088 116.320 -0.232 RESID 337 (N): HA 4.771 4.771 4.786 -0.015 RESID 337 (N): CA 53.610 53.610 52.943 0.667 RESID 337 (N): CB 37.748 37.748 40.261 -2.513 RESID 337 (N): H 8.468 8.468 8.840 -0.372 RESID 338 (T): N 107.842 107.842 110.326 -2.484 RESID 338 (T): HA 3.999 3.999 4.071 -0.072 RESID 338 (T): CA 62.393 62.393 63.551 -1.158 RESID 338 (T): CB 69.303 69.303 67.775 1.528 RESID 338 (T): H 8.064 8.064 8.196 -0.132 RESID 339 (V): N 121.584 121.584 112.924 8.660 RESID 339 (V): CB 32.196 32.196 36.347 -4.151 RESID 339 (V): H 8.432 8.432 7.370 1.062 RESID 340 (L): N 127.153 127.153 122.565 4.588 RESID 340 (L): HA 4.776 4.776 4.597 0.179 RESID 340 (L): CA 52.754 52.754 54.631 -1.877 RESID 340 (L): CB 44.527 44.527 44.760 -0.233 RESID 340 (L): H 9.169 9.169 8.504 0.665 RESID 341 (L): N 122.293 122.293 128.199 -5.906 RESID 341 (L): HA 5.043 5.043 4.798 0.245 RESID 341 (L): CA 53.937 53.937 54.280 -0.343 RESID 341 (L): CB 43.440 43.440 44.248 -0.809 RESID 341 (L): H 9.002 9.002 8.760 0.242 RESID 342 (V): N 128.575 128.575 118.163 10.412 RESID 342 (V): HA 5.284 5.284 5.091 0.193 RESID 342 (V): CA 59.533 59.533 60.018 -0.485 RESID 342 (V): CB 33.631 33.631 35.330 -1.699 RESID 342 (V): H 9.443 9.443 8.657 0.786 RESID 343 (S): N 119.193 119.193 117.799 1.394 RESID 343 (S): HA 5.434 5.434 4.913 0.521 RESID 343 (S): CA 57.054 57.054 55.318 1.736 RESID 343 (S): CB 66.320 66.320 65.089 1.231 RESID 343 (S): H 9.365 9.365 8.810 0.555 RESID 344 (N): N 116.394 116.394 118.809 -2.415 RESID 344 (N): HA 4.331 4.331 4.388 -0.057 RESID 344 (N): CA 54.458 54.458 53.692 0.766 RESID 344 (N): CB 39.089 39.089 37.752 1.337 RESID 344 (N): H 8.072 8.072 8.811 -0.739 RESID 345 (L): N 111.879 111.879 116.377 -4.498 RESID 345 (L): HA 4.143 4.143 4.309 -0.166 RESID 345 (L): CA 53.770 53.770 54.608 -0.838 RESID 345 (L): CB 42.368 42.368 42.569 -0.201 RESID 345 (L): H 8.658 8.658 8.178 0.480 RESID 346 (N): N 115.665 115.665 116.275 -0.610 RESID 346 (N): HA 4.413 4.413 4.745 -0.332 RESID 346 (N): CA 52.409 52.409 53.002 -0.592 RESID 346 (N): CB 38.190 38.190 38.840 -0.650 RESID 346 (N): H 8.315 8.315 8.343 -0.028 RESID 347 (E): N 126.441 126.441 117.068 9.373 RESID 347 (E): HA 3.837 3.837 3.891 -0.054 RESID 347 (E): CA 58.990 58.990 57.763 1.227 RESID 347 (E): CB 29.510 29.510 28.570 0.940 RESID 347 (E): H 9.104 9.104 8.673 0.431 RESID 348 (E): N 114.766 114.766 115.072 -0.306 RESID 348 (E): HA 4.130 4.130 4.429 -0.299 RESID 348 (E): CA 57.573 57.573 56.816 0.758 RESID 348 (E): CB 30.426 30.426 30.993 -0.567 RESID 348 (E): H 7.785 7.785 8.667 -0.882 RESID 349 (M): N 112.793 112.793 114.125 -1.332 RESID 349 (M): HA 4.384 4.384 4.581 -0.197 RESID 349 (M): CA 54.717 54.717 56.220 -1.503 RESID 349 (M): CB 34.761 34.761 35.272 -0.510 RESID 349 (M): H 6.924 6.924 8.066 -1.142 RESID 350 (V): N 116.816 116.816 123.242 -6.426 RESID 350 (V): HA 3.835 3.835 4.002 -0.167 RESID 350 (V): CA 64.331 64.331 63.437 0.894 RESID 350 (V): CB 31.894 31.894 29.964 1.930 RESID 350 (V): H 7.763 7.763 7.764 -0.001 RESID 351 (T): N 112.273 112.273 116.816 -4.543 RESID 351 (T): HA 4.876 4.876 4.427 0.449 RESID 351 (T): CA 58.264 58.264 63.896 -5.632 RESID 351 (T): H 7.292 7.292 8.212 -0.920 RESID 352 (P): HA 4.189 4.189 4.671 -0.482 RESID 352 (P): CA 66.940 66.940 62.627 4.313 RESID 353 (Q): N 114.210 114.210 117.898 -3.688 RESID 353 (Q): HA 4.033 4.033 4.248 -0.215 RESID 353 (Q): CA 59.273 59.273 59.478 -0.205 RESID 353 (Q): CB 27.519 27.519 27.450 0.070 RESID 353 (Q): H 8.345 8.345 8.936 -0.591 RESID 354 (S): N 115.284 115.284 115.147 0.137 RESID 354 (S): HA 4.414 4.414 4.402 0.012 RESID 354 (S): CA 60.544 60.544 61.377 -0.833 RESID 354 (S): CB 63.176 63.176 62.966 0.210 RESID 354 (S): H 8.188 8.188 8.409 -0.221 RESID 355 (L): N 120.373 120.373 121.169 -0.796 RESID 355 (L): HA 4.199 4.199 4.187 0.012 RESID 355 (L): CA 57.690 57.690 58.117 -0.427 RESID 355 (L): CB 41.912 41.912 41.439 0.473 RESID 355 (L): H 7.207 7.207 7.585 -0.378 RESID 356 (F): N 119.330 119.330 119.636 -0.306 RESID 356 (F): HA 3.654 3.654 4.327 -0.673 RESID 356 (F): CA 61.539 61.539 60.884 0.655 RESID 356 (F): CB 38.299 38.299 39.201 -0.902 RESID 356 (F): H 8.386 8.386 7.757 0.629 RESID 357 (T): N 114.690 114.690 116.044 -1.354 RESID 357 (T): HA 3.460 3.460 3.725 -0.265 RESID 357 (T): CA 66.041 66.041 64.515 1.526 RESID 357 (T): CB 68.582 68.582 68.304 0.278 RESID 357 (T): H 8.409 8.409 8.614 -0.205 RESID 358 (L): N 118.626 118.626 124.013 -5.387 RESID 358 (L): HA 3.920 3.920 3.896 0.024 RESID 358 (L): CA 58.493 58.493 58.331 0.162 RESID 358 (L): CB 42.853 42.853 41.182 1.671 RESID 358 (L): H 7.857 7.857 7.826 0.031 RESID 359 (F): N 113.525 113.525 113.202 0.323 RESID 359 (F): HA 3.808 3.808 4.342 -0.534 RESID 359 (F): CA 61.696 61.696 60.259 1.437 RESID 359 (F): CB 37.617 37.617 38.385 -0.768 RESID 359 (F): H 8.560 8.560 8.025 0.535 RESID 360 (G): N 107.015 107.015 106.660 0.355 RESID 360 (G): CA 45.118 45.118 45.450 -0.332 RESID 360 (G): H 7.369 7.369 7.680 -0.311 RESID 361 (V): N 117.398 117.398 119.475 -2.077 RESID 361 (V): HA 3.130 3.130 4.000 -0.870 RESID 361 (V): CA 65.171 65.171 62.468 2.703 RESID 361 (V): CB 32.535 32.535 33.120 -0.585 RESID 361 (V): H 6.841 6.841 7.490 -0.649 RESID 362 (Y): N 111.888 111.888 119.183 -7.295 RESID 362 (Y): HA 4.292 4.292 4.604 -0.312 RESID 362 (Y): CA 59.403 59.403 59.403 0.000 RESID 362 (Y): CB 40.764 40.764 38.304 2.460 RESID 362 (Y): H 7.156 7.156 8.096 -0.940 RESID 363 (G): N 103.160 103.160 103.753 -0.593 RESID 363 (G): CA 43.894 43.894 44.380 -0.486 RESID 363 (G): H 7.473 7.473 7.341 0.132 RESID 364 (D): N 116.898 116.898 120.460 -3.562 RESID 364 (D): HA 4.384 4.384 4.427 -0.043 RESID 364 (D): CA 52.647 52.647 54.627 -1.980 RESID 364 (D): H 8.083 8.083 8.166 -0.083 RESID 366 (Q): N 125.155 125.155 122.374 2.781 RESID 366 (Q): HA 4.317 4.317 4.592 -0.275 RESID 366 (Q): CA 56.211 56.211 56.832 -0.621 RESID 366 (Q): CB 29.211 29.211 31.745 -2.534 RESID 366 (Q): H 9.638 9.638 9.031 0.607 RESID 367 (R): N 112.164 112.164 116.082 -3.918 RESID 367 (R): HA 5.321 5.321 4.538 0.783 RESID 367 (R): CA 55.519 55.519 55.979 -0.460 RESID 367 (R): CB 35.695 35.695 34.806 0.888 RESID 367 (R): H 7.426 7.426 8.074 -0.648 RESID 368 (V): N 119.377 119.377 117.895 1.482 RESID 368 (V): HA 4.888 4.888 4.710 0.178 RESID 368 (V): CA 60.991 60.991 60.995 -0.004 RESID 368 (V): CB 37.192 37.192 36.421 0.771 RESID 368 (V): H 8.564 8.564 8.591 -0.027 RESID 369 (K): N 126.587 126.587 122.206 4.381 RESID 369 (K): HA 5.035 5.035 4.804 0.231 RESID 369 (K): CA 54.619 54.619 55.485 -0.866 RESID 369 (K): H 9.065 9.065 8.758 0.307 RESID 370 (I): N 128.806 128.806 121.758 7.048 RESID 370 (I): HA 4.065 4.065 4.326 -0.261 RESID 370 (I): CA 62.798 62.798 60.093 2.705 RESID 370 (I): CB 37.505 37.505 41.910 -4.405 RESID 370 (I): H 8.832 8.832 8.689 0.143 RESID 371 (L): N 127.476 127.476 121.962 5.514 RESID 371 (L): HA 3.937 3.937 4.762 -0.825 RESID 371 (L): CA 55.179 55.179 54.236 0.943 RESID 371 (L): H 8.020 8.020 8.978 -0.958 RESID 376 (D): N 113.413 113.413 122.269 -8.856 RESID 376 (D): HA 4.406 4.406 4.795 -0.389 RESID 376 (D): CA 52.543 52.543 55.977 -3.434 RESID 376 (D): CB 41.506 41.506 40.866 0.640 RESID 376 (D): H 7.764 7.764 8.681 -0.917 RESID 377 (S): N 114.345 114.345 118.273 -3.928 RESID 377 (S): HA 5.792 5.792 5.067 0.725 RESID 377 (S): CA 57.539 57.539 56.924 0.615 RESID 377 (S): CB 68.010 68.010 65.395 2.615 RESID 377 (S): H 8.378 8.378 8.593 -0.215 RESID 378 (A): N 120.230 120.230 123.181 -2.951 RESID 378 (A): HA 5.170 5.170 4.758 0.412 RESID 378 (A): CA 50.108 50.108 51.230 -1.121 RESID 378 (A): CB 24.307 24.307 22.272 2.035 RESID 378 (A): H 9.189 9.189 8.802 0.387 RESID 379 (L): N 118.025 118.025 119.885 -1.860 RESID 379 (L): HA 5.450 5.450 5.019 0.431 RESID 379 (L): CA 52.336 52.336 54.542 -2.206 RESID 379 (L): CB 44.445 44.445 46.602 -2.157 RESID 379 (L): H 8.859 8.859 8.351 0.508 RESID 380 (I): N 119.985 119.985 124.286 -4.301 RESID 380 (I): HA 4.520 4.520 4.472 0.048 RESID 380 (I): CA 59.377 59.377 59.232 0.145 RESID 380 (I): CB 40.730 40.730 41.674 -0.944 RESID 380 (I): H 8.842 8.842 8.819 0.023 RESID 381 (Q): N 126.746 126.746 121.235 5.511 RESID 381 (Q): HA 4.956 4.956 4.797 0.159 RESID 381 (Q): CA 54.377 54.377 54.536 -0.159 RESID 381 (Q): CB 31.211 31.211 31.713 -0.502 RESID 381 (Q): H 8.647 8.647 8.750 -0.103 RESID 382 (M): N 124.864 124.864 120.753 4.111 RESID 382 (M): HA 5.228 5.228 4.777 0.451 RESID 382 (M): CA 53.089 53.089 53.318 -0.229 RESID 382 (M): CB 32.829 32.829 36.909 -4.080 RESID 382 (M): H 8.870 8.870 8.641 0.229 RESID 383 (A): N 118.520 118.520 121.831 -3.311 RESID 383 (A): HA 4.004 4.004 4.274 -0.270 RESID 383 (A): CA 55.041 55.041 52.522 2.519 RESID 383 (A): CB 19.855 19.855 18.877 0.978 RESID 383 (A): H 7.535 7.535 8.643 -1.108 RESID 384 (D): N 107.044 107.044 115.928 -8.884 RESID 384 (D): HA 4.441 4.441 4.272 0.169 RESID 384 (D): CA 52.858 52.858 54.820 -1.962 RESID 384 (D): CB 42.160 42.160 38.996 3.164 RESID 384 (D): H 7.049 7.049 8.172 -1.123 RESID 385 (G): N 104.559 104.559 104.230 0.329 RESID 385 (G): CA 45.869 45.869 45.379 0.490 RESID 385 (G): H 8.707 8.707 8.520 0.187 RESID 386 (N): N 121.978 121.978 114.631 7.347 RESID 386 (N): HA 4.459 4.459 4.774 -0.315 RESID 386 (N): CA 55.920 55.920 53.432 2.487 RESID 386 (N): CB 38.034 38.034 39.600 -1.566 RESID 386 (N): H 8.443 8.443 8.156 0.287 RESID 387 (Q): N 119.918 119.918 118.690 1.228 RESID 387 (Q): HA 3.860 3.860 4.517 -0.657 RESID 387 (Q): CA 59.168 59.168 57.480 1.688 RESID 387 (Q): H 8.608 8.608 8.409 0.199 RESID 388 (S): N 111.772 111.772 117.513 -5.741 RESID 388 (S): HA 4.063 4.063 4.114 -0.051 RESID 388 (S): CA 61.598 61.598 61.406 0.192 RESID 388 (S): CB 61.327 61.327 62.617 -1.290 RESID 388 (S): H 7.687 7.687 8.648 -0.961 RESID 389 (Q): N 119.765 119.765 121.209 -1.444 RESID 389 (Q): HA 3.757 3.757 4.272 -0.515 RESID 389 (Q): CA 59.390 59.390 58.425 0.965 RESID 389 (Q): CB 28.239 28.239 27.654 0.585 RESID 389 (Q): H 7.313 7.313 8.915 -1.602 RESID 390 (L): N 119.151 119.151 121.889 -2.738 RESID 390 (L): HA 3.809 3.809 4.228 -0.419 RESID 390 (L): CA 58.206 58.206 57.573 0.633 RESID 390 (L): CB 42.739 42.739 40.835 1.904 RESID 390 (L): H 7.873 7.873 7.992 -0.119 RESID 391 (A): N 117.955 117.955 121.677 -3.722 RESID 391 (A): HA 3.488 3.488 4.115 -0.627 RESID 391 (A): CA 55.101 55.101 55.390 -0.289 RESID 391 (A): CB 18.596 18.596 18.560 0.036 RESID 391 (A): H 8.126 8.126 8.362 -0.236 RESID 392 (M): N 115.175 115.175 119.199 -4.024 RESID 392 (M): HA 3.607 3.607 4.177 -0.570 RESID 392 (M): CA 60.013 60.013 58.087 1.926 RESID 392 (M): CB 33.087 33.087 31.920 1.167 RESID 392 (M): H 8.004 8.004 8.178 -0.174 RESID 393 (N): N 114.643 114.643 116.928 -2.285 RESID 393 (N): HA 4.147 4.147 4.479 -0.332 RESID 393 (N): CA 55.844 55.844 55.944 -0.100 RESID 393 (N): CB 38.108 38.108 38.800 -0.692 RESID 393 (N): H 8.059 8.059 8.280 -0.221 RESID 394 (H): N 113.378 113.378 116.065 -2.687 RESID 394 (H): HA 4.569 4.569 4.531 0.038 RESID 394 (H): CA 57.436 57.436 58.632 -1.196 RESID 394 (H): CB 31.380 31.380 30.335 1.045 RESID 394 (H): H 7.410 7.410 8.388 -0.978 RESID 395 (L): N 113.636 113.636 115.805 -2.169 RESID 395 (L): HA 4.311 4.311 4.395 -0.084 RESID 395 (L): CA 54.959 54.959 54.512 0.447 RESID 395 (L): CB 42.445 42.445 42.212 0.233 RESID 395 (L): H 7.928 7.928 8.167 -0.239 RESID 396 (N): N 114.468 114.468 119.646 -5.178 RESID 396 (N): HA 4.192 4.192 4.780 -0.588 RESID 396 (N): CA 56.494 56.494 54.635 1.859 RESID 396 (N): CB 39.606 39.606 38.989 0.617 RESID 396 (N): H 7.337 7.337 8.081 -0.744 RESID 397 (G): N 113.631 113.631 105.122 8.509 RESID 397 (G): CA 45.912 45.912 45.538 0.374 RESID 397 (G): H 8.691 8.691 7.876 0.815 RESID 398 (Q): N 116.743 116.743 120.002 -3.259 RESID 398 (Q): HA 4.304 4.304 4.174 0.130 RESID 398 (Q): CA 53.727 53.727 55.649 -1.922 RESID 398 (Q): CB 27.520 27.520 29.282 -1.762 RESID 398 (Q): H 7.289 7.289 7.656 -0.367 RESID 399 (K): N 118.871 118.871 118.478 0.393 RESID 399 (K): HA 4.893 4.893 4.318 0.575 RESID 399 (K): CA 55.338 55.338 57.011 -1.673 RESID 399 (K): CB 34.045 34.045 31.326 2.719 RESID 399 (K): H 8.548 8.548 8.176 0.372 RESID 400 (M): N 121.680 121.680 114.954 6.726 RESID 400 (M): HA 4.283 4.283 4.484 -0.201 RESID 400 (M): CA 54.234 54.234 55.415 -1.181 RESID 400 (M): CB 34.079 34.079 31.993 2.086 RESID 400 (M): H 8.832 8.832 8.004 0.828 RESID 401 (Y): N 129.838 129.838 117.160 12.678 RESID 401 (Y): HA 4.367 4.367 4.630 -0.263 RESID 401 (Y): CA 58.517 58.517 59.557 -1.040 RESID 401 (Y): CB 36.199 36.199 41.173 -4.974 RESID 401 (Y): H 10.355 10.355 7.926 2.429 RESID 402 (G): N 102.206 102.206 107.245 -5.039 RESID 402 (G): CA 45.793 45.793 45.093 0.700 RESID 402 (G): H 9.111 9.111 8.077 1.034 RESID 403 (K): N 119.554 119.554 117.528 2.026 RESID 403 (K): HA 4.534 4.534 4.616 -0.082 RESID 403 (K): CA 53.944 53.944 55.015 -1.071 RESID 403 (K): CB 35.262 35.262 34.752 0.510 RESID 403 (K): H 7.511 7.511 7.602 -0.091 RESID 404 (I): N 120.369 120.369 122.016 -1.647 RESID 404 (I): HA 4.028 4.028 4.010 0.018 RESID 404 (I): CA 60.763 60.763 61.064 -0.301 RESID 404 (I): CB 36.887 36.887 37.346 -0.459 RESID 404 (I): H 8.337 8.337 8.891 -0.554 RESID 405 (I): N 125.586 125.586 120.416 5.170 RESID 405 (I): CB 39.713 39.713 36.892 2.821 RESID 405 (I): H 8.724 8.724 7.478 1.246 RESID 406 (R): N 121.668 121.668 124.670 -3.002 RESID 406 (R): HA 5.055 5.055 4.510 0.545 RESID 406 (R): CA 53.736 53.736 56.368 -2.632 RESID 406 (R): CB 31.596 31.596 31.202 0.394 RESID 406 (R): H 8.154 8.154 7.951 0.203 RESID 407 (V): N 124.189 124.189 125.674 -1.485 RESID 407 (V): HA 4.992 4.992 4.867 0.125 RESID 407 (V): CA 61.249 61.249 61.545 -0.296 RESID 407 (V): CB 34.454 34.454 36.272 -1.818 RESID 407 (V): H 8.915 8.915 8.078 0.837 RESID 408 (T): N 117.424 117.424 118.708 -1.284 RESID 408 (T): HA 4.719 4.719 4.619 0.100 RESID 408 (T): CA 59.339 59.339 60.790 -1.451 RESID 408 (T): CB 71.919 71.919 71.833 0.086 RESID 408 (T): H 8.883 8.883 8.840 0.043 RESID 409 (L): N 120.939 120.939 122.081 -1.142 RESID 409 (L): HA 4.427 4.427 4.195 0.232 RESID 409 (L): CA 55.004 55.004 55.348 -0.344 RESID 409 (L): CB 42.524 42.524 42.306 0.218 RESID 409 (L): H 8.268 8.268 8.568 -0.300 RESID 410 (S): N 118.432 118.432 113.939 4.493 RESID 410 (S): HA 4.305 4.305 4.801 -0.496 RESID 410 (S): CA 57.162 57.162 56.908 0.253 RESID 410 (S): CB 64.100 64.100 64.241 -0.141 RESID 410 (S): H 8.428 8.428 8.403 0.025 RESID 414 (T): N 108.862 108.862 112.505 -3.643 RESID 414 (T): HA 4.136 4.136 4.585 -0.449 RESID 414 (T): CA 59.816 59.816 60.424 -0.608 RESID 414 (T): CB 70.800 70.800 71.077 -0.277 RESID 414 (T): H 7.507 7.507 7.995 -0.488 RESID 415 (V): N 121.621 121.621 117.502 4.119 RESID 415 (V): HA 3.822 3.822 4.321 -0.499 RESID 415 (V): CA 61.506 61.506 60.550 0.956 RESID 415 (V): CB 32.010 32.010 34.966 -2.956 RESID 415 (V): H 8.146 8.146 8.315 -0.169 RESID 416 (Q): N 125.218 125.218 117.986 7.232 RESID 416 (Q): HA 4.094 4.094 4.342 -0.248 RESID 416 (Q): CA 55.773 55.773 55.987 -0.214 RESID 416 (Q): CB 29.525 29.525 28.915 0.610 RESID 416 (Q): H 8.330 8.330 8.360 -0.030 RESID 417 (L): N 123.766 123.766 120.307 3.459 RESID 417 (L): HA 4.438 4.438 4.108 0.330 RESID 417 (L): CA 52.059 52.059 54.554 -2.495 RESID 417 (L): CB 40.725 40.725 40.318 0.407 RESID 417 (L): H 8.331 8.331 8.126 0.205 RESID 418 (P): HA 4.320 4.320 4.369 -0.049 RESID 418 (P): CA 62.898 62.898 63.405 -0.507 RESID 418 (P): CB 31.775 31.775 31.957 -0.182 RESID 419 (R): N 120.079 120.079 119.874 0.205 RESID 419 (R): HA 4.143 4.143 4.279 -0.136 RESID 419 (R): CA 56.001 56.001 55.247 0.754 RESID 419 (R): CB 30.528 30.528 30.618 -0.090 RESID 419 (R): H 8.312 8.312 7.927 0.385 RESID 420 (E): N 120.304 120.304 119.139 1.165 RESID 420 (E): HA 4.044 4.044 4.123 -0.079 RESID 420 (E): CA 57.510 57.510 58.413 -0.903 RESID 420 (E): CB 29.326 29.326 29.325 0.001 RESID 420 (E): H 8.373 8.373 8.675 -0.302 RESID 421 (G): N 110.113 110.113 105.328 4.785 RESID 421 (G): CA 45.492 45.492 44.754 0.738 RESID 421 (G): H 8.435 8.435 8.099 0.336 RESID 422 (L): N 120.215 120.215 120.955 -0.740 RESID 422 (L): HA 4.328 4.328 5.089 -0.761 RESID 422 (L): CA 54.684 54.684 53.742 0.942 RESID 422 (L): CB 42.529 42.529 42.207 0.322 RESID 422 (L): H 7.790 7.790 8.001 -0.211 RESID 423 (D): N 119.671 119.671 119.098 0.573 RESID 423 (D): HA 4.522 4.522 4.303 0.219 RESID 423 (D): CA 53.814 53.814 55.610 -1.796 RESID 423 (D): CB 41.016 41.016 40.391 0.625 RESID 423 (D): H 8.245 8.245 8.515 -0.270 RESID 424 (D): N 120.793 120.793 114.524 6.269 RESID 424 (D): HA 4.445 4.445 4.334 0.111 RESID 424 (D): CA 54.392 54.392 55.173 -0.781 RESID 424 (D): CB 40.887 40.887 40.455 0.432 RESID 424 (D): H 8.216 8.216 8.403 -0.187 RESID 425 (Q): N 117.191 117.191 116.812 0.379 RESID 425 (Q): HA 4.105 4.105 4.553 -0.448 RESID 425 (Q): CA 56.115 56.115 56.457 -0.342 RESID 425 (Q): CB 27.199 27.199 31.516 -4.317 RESID 425 (Q): H 8.380 8.380 8.214 0.166 RESID 426 (G): N 106.974 106.974 108.650 -1.676 RESID 426 (G): CA 45.359 45.359 45.456 -0.097 RESID 426 (G): H 8.240 8.240 8.313 -0.073 RESID 427 (L): N 119.079 119.079 118.139 0.940 RESID 427 (L): HA 4.296 4.296 4.358 -0.062 RESID 427 (L): CA 55.145 55.145 55.271 -0.126 RESID 427 (L): CB 42.185 42.185 40.109 2.076 RESID 427 (L): H 7.842 7.842 8.056 -0.214 RESID 428 (T): N 114.326 114.326 109.242 5.084 RESID 428 (T): HA 5.180 5.180 4.483 0.697 RESID 428 (T): CA 60.733 60.733 60.418 0.315 RESID 428 (T): CB 69.920 69.920 71.090 -1.170 RESID 428 (T): H 8.031 8.031 7.379 0.652 RESID 429 (K): N 122.898 122.898 121.273 1.625 RESID 429 (K): HA 4.257 4.257 4.635 -0.378 RESID 429 (K): CA 54.434 54.434 55.788 -1.354 RESID 429 (K): CB 36.499 36.499 34.644 1.855 RESID 429 (K): H 8.787 8.787 8.635 0.152 RESID 430 (D): N 123.273 123.273 125.607 -2.334 RESID 430 (D): HA 4.745 4.745 4.662 0.083 RESID 430 (D): CA 53.195 53.195 52.554 0.641 RESID 430 (D): CB 43.175 43.175 39.866 3.309 RESID 430 (D): H 8.327 8.327 9.006 -0.679 RESID 431 (F): N 123.916 123.916 119.591 4.325 RESID 431 (F): HA 4.518 4.518 4.109 0.409 RESID 431 (F): CA 57.200 57.200 56.289 0.911 RESID 431 (F): CB 40.944 40.944 37.229 3.715 RESID 431 (F): H 8.723 8.723 7.925 0.798 RESID 432 (G): N 108.085 108.085 108.249 -0.164 RESID 432 (G): CA 47.309 47.309 46.656 0.653 RESID 432 (G): H 8.741 8.741 8.641 0.100 RESID 433 (N): N 117.492 117.492 119.289 -1.797 RESID 433 (N): HA 4.772 4.772 4.586 0.186 RESID 433 (N): CA 53.187 53.187 54.236 -1.050 RESID 433 (N): CB 38.024 38.024 38.660 -0.636 RESID 433 (N): H 8.907 8.907 7.700 1.207 RESID 434 (S): N 113.570 113.570 113.891 -0.321 RESID 434 (S): HA 4.336 4.336 4.743 -0.407 RESID 434 (S): CA 56.275 56.275 59.442 -3.167 RESID 434 (S): CB 63.723 63.723 62.536 1.187 RESID 434 (S): H 7.217 7.217 8.376 -1.159 RESID 435 (P): HA 4.505 4.505 4.527 -0.022 RESID 435 (P): CA 63.360 63.360 64.678 -1.318 RESID 436 (L): N 116.190 116.190 112.025 4.165 RESID 436 (L): HA 4.223 4.223 5.327 -1.104 RESID 436 (L): CA 54.521 54.521 53.811 0.710 RESID 436 (L): CB 41.964 41.964 42.154 -0.190 RESID 436 (L): H 8.180 8.180 7.954 0.226 RESID 437 (H): N 120.084 120.084 119.050 1.034 RESID 437 (H): HA 4.408 4.408 5.217 -0.809 RESID 437 (H): CA 56.135 56.135 55.376 0.759 RESID 437 (H): CB 31.500 31.500 34.495 -2.995 RESID 437 (H): H 7.079 7.079 7.848 -0.769 RESID 438 (R): N 123.100 123.100 121.818 1.282 RESID 438 (R): H 9.419 9.419 8.910 0.509 RESID 439 (F): N 118.182 118.182 119.574 -1.392 RESID 439 (F): HA 4.327 4.327 4.470 -0.143 RESID 439 (F): CA 58.654 58.654 58.532 0.122 RESID 439 (F): CB 37.270 37.270 38.722 -1.452 RESID 439 (F): H 9.546 9.546 8.416 1.130 RESID 443 (G): N 108.659 108.659 107.678 0.981 RESID 443 (G): CA 44.948 44.948 45.514 -0.566 RESID 443 (G): H 8.487 8.487 8.183 0.304 RESID 449 (N): N 117.354 117.354 116.571 0.783 RESID 449 (N): H 7.701 7.701 8.736 -1.035 RESID 450 (I): N 119.490 119.490 111.057 8.433 RESID 450 (I): HA 3.925 3.925 4.529 -0.604 RESID 450 (I): CA 60.361 60.361 60.031 0.330 RESID 450 (I): CB 37.986 37.986 41.553 -3.567 RESID 450 (I): H 7.248 7.248 6.819 0.429 RESID 451 (F): N 124.548 124.548 118.638 5.910 RESID 451 (F): CB 40.010 40.010 41.775 -1.765 RESID 451 (F): H 7.718 7.718 7.849 -0.131 RESID 453 (P): HA 1.450 1.450 2.485 -1.035 RESID 453 (P): CA 62.380 62.380 61.865 0.515 RESID 454 (S): N 116.618 116.618 117.885 -1.267 RESID 454 (S): HA 4.415 4.415 4.542 -0.127 RESID 454 (S): CA 55.657 55.657 57.484 -1.827 RESID 454 (S): CB 65.778 65.778 65.743 0.035 RESID 454 (S): H 6.517 6.517 7.545 -1.028 RESID 455 (A): N 119.555 119.555 123.000 -3.445 RESID 455 (A): HA 4.016 4.016 4.464 -0.448 RESID 455 (A): CA 53.527 53.527 53.641 -0.114 RESID 455 (A): CB 18.032 18.032 19.478 -1.446 RESID 455 (A): H 8.333 8.333 8.652 -0.319 RESID 456 (T): N 111.646 111.646 114.287 -2.641 RESID 456 (T): HA 4.432 4.432 4.975 -0.543 RESID 456 (T): CA 62.792 62.792 62.549 0.243 RESID 456 (T): CB 68.470 68.470 70.775 -2.305 RESID 456 (T): H 8.004 8.004 7.530 0.474 RESID 457 (L): N 126.262 126.262 123.484 2.778 RESID 457 (L): HA 4.840 4.840 4.537 0.303 RESID 457 (L): CA 52.152 52.152 54.341 -2.189 RESID 457 (L): CB 44.472 44.472 42.928 1.544 RESID 457 (L): H 9.281 9.281 9.329 -0.048 RESID 458 (H): N 120.612 120.612 125.218 -4.606 RESID 458 (H): HA 4.827 4.827 4.732 0.095 RESID 458 (H): CA 55.127 55.127 56.834 -1.707 RESID 458 (H): CB 33.200 33.200 32.377 0.823 RESID 458 (H): H 8.883 8.883 9.160 -0.277 RESID 459 (L): N 128.382 128.382 121.052 7.330 RESID 459 (L): HA 5.262 5.262 5.018 0.244 RESID 459 (L): CA 53.173 53.173 53.259 -0.086 RESID 459 (L): CB 43.880 43.880 45.340 -1.460 RESID 459 (L): H 9.093 9.093 8.496 0.597 RESID 460 (S): N 112.154 112.154 116.071 -3.917 RESID 460 (S): HA 5.261 5.261 4.796 0.465 RESID 460 (S): CA 57.334 57.334 58.220 -0.886 RESID 460 (S): CB 65.964 65.964 64.078 1.886 RESID 460 (S): H 8.927 8.927 8.912 0.015 RESID 461 (N): N 116.860 116.860 120.247 -3.387 RESID 461 (N): HA 4.381 4.381 4.850 -0.469 RESID 461 (N): CA 53.424 53.424 53.641 -0.217 RESID 461 (N): CB 38.181 38.181 37.783 0.398 RESID 461 (N): H 8.408 8.408 8.559 -0.151 RESID 462 (I): N 117.706 117.706 122.101 -4.395 RESID 462 (I): HA 4.340 4.340 4.673 -0.333 RESID 462 (I): CA 58.677 58.677 57.147 1.530 RESID 462 (I): CB 38.264 38.264 39.694 -1.431 RESID 462 (I): H 7.856 7.856 7.495 0.361 RESID 464 (P): HA 4.228 4.228 4.404 -0.176 RESID 464 (P): CA 64.305 64.305 64.637 -0.332 RESID 464 (P): CB 31.721 31.721 31.820 -0.099 RESID 465 (S): N 108.155 108.155 113.466 -5.311 RESID 465 (S): HA 4.122 4.122 4.500 -0.378 RESID 465 (S): CA 58.395 58.395 58.309 0.086 RESID 465 (S): CB 62.901 62.901 63.617 -0.716 RESID 465 (S): H 7.342 7.342 8.204 -0.862 RESID 466 (V): N 122.606 122.606 120.310 2.296 RESID 466 (V): HA 4.004 4.004 4.123 -0.119 RESID 466 (V): CA 62.816 62.816 61.947 0.869 RESID 466 (V): CB 32.613 32.613 34.558 -1.945 RESID 466 (V): H 7.291 7.291 7.170 0.121 RESID 467 (A): N 128.651 128.651 128.732 -0.081 RESID 467 (A): HA 4.765 4.765 4.671 0.094 RESID 467 (A): CA 49.998 49.998 51.259 -1.261 RESID 467 (A): CB 21.435 21.435 20.887 0.548 RESID 467 (A): H 8.832 8.832 7.782 1.050 RESID 468 (E): N 121.861 121.861 119.386 2.475 RESID 468 (E): HA 2.942 2.942 3.753 -0.811 RESID 468 (E): CA 59.835 59.835 59.348 0.487 RESID 468 (E): CB 28.137 28.137 29.155 -1.018 RESID 468 (E): H 9.085 9.085 8.873 0.212 RESID 469 (E): N 115.238 115.238 116.878 -1.640 RESID 469 (E): HA 3.636 3.636 4.146 -0.510 RESID 469 (E): CA 59.975 59.975 58.408 1.567 RESID 469 (E): CB 28.975 28.975 29.086 -0.111 RESID 469 (E): H 9.127 9.127 8.691 0.436 RESID 470 (D): N 116.539 116.539 119.618 -3.079 RESID 470 (D): HA 4.279 4.279 4.803 -0.524 RESID 470 (D): CA 57.178 57.178 55.472 1.706 RESID 470 (D): CB 41.111 41.111 44.028 -2.917 RESID 470 (D): H 6.845 6.845 8.097 -1.252 RESID 471 (L): N 118.706 118.706 122.394 -3.688 RESID 471 (L): HA 3.995 3.995 3.859 0.136 RESID 471 (L): CA 57.592 57.592 58.317 -0.725 RESID 471 (L): H 7.174 7.174 8.620 -1.446 RESID 472 (R): N 117.480 117.480 117.721 -0.241 RESID 472 (R): HA 3.602 3.602 4.436 -0.834 RESID 472 (R): CA 61.081 61.081 59.314 1.767 RESID 472 (R): CB 29.813 29.813 28.830 0.983 RESID 472 (R): H 8.427 8.427 8.225 0.203 RESID 473 (T): N 114.788 114.788 116.189 -1.401 RESID 473 (T): HA 3.762 3.762 4.032 -0.270 RESID 473 (T): CA 66.512 66.512 65.094 1.418 RESID 473 (T): CB 68.939 68.939 68.478 0.461 RESID 473 (T): H 7.781 7.781 7.522 0.259 RESID 474 (L): N 120.563 120.563 121.010 -0.447 RESID 474 (L): HA 3.768 3.768 3.951 -0.183 RESID 474 (L): CA 58.275 58.275 58.262 0.013 RESID 474 (L): CB 42.664 42.664 41.410 1.254 RESID 474 (L): H 7.467 7.467 7.753 -0.286 RESID 475 (F): N 114.134 114.134 117.956 -3.822 RESID 475 (F): HA 3.770 3.770 4.428 -0.658 RESID 475 (F): CA 61.618 61.618 58.839 2.779 RESID 475 (F): CB 38.122 38.122 38.069 0.053 RESID 475 (F): H 7.983 7.983 8.600 -0.617 RESID 476 (A): N 125.602 125.602 119.931 5.671 RESID 476 (A): HA 4.301 4.301 3.480 0.821 RESID 476 (A): CA 54.154 54.154 52.673 1.481 RESID 476 (A): CB 18.030 18.030 18.360 -0.330 RESID 476 (A): H 8.591 8.591 7.596 0.995 RESID 477 (N): N 115.515 115.515 113.190 2.325 RESID 477 (N): HA 4.533 4.533 4.760 -0.227 RESID 477 (N): CA 54.536 54.536 53.494 1.042 RESID 477 (N): CB 37.899 37.899 39.726 -1.827 RESID 477 (N): H 7.942 7.942 7.646 0.296 RESID 478 (T): N 107.903 107.903 112.060 -4.157 RESID 478 (T): HA 4.315 4.315 4.360 -0.045 RESID 478 (T): CA 63.079 63.079 64.154 -1.075 RESID 478 (T): CB 71.023 71.023 69.946 1.077 RESID 478 (T): H 7.250 7.250 7.392 -0.142 RESID 479 (G): N 107.479 107.479 108.427 -0.948 RESID 479 (G): CA 44.851 44.851 44.855 -0.004 RESID 479 (G): H 7.945 7.945 7.845 0.100 RESID 480 (G): N 105.949 105.949 109.345 -3.396 RESID 480 (G): CA 43.583 43.583 44.363 -0.780 RESID 480 (G): H 6.830 6.830 7.676 -0.846 RESID 481 (T): N 115.776 115.776 112.887 2.889 RESID 481 (T): HA 4.343 4.343 4.816 -0.473 RESID 481 (T): CA 62.206 62.206 62.797 -0.591 RESID 481 (T): CB 70.754 70.754 69.252 1.502 RESID 481 (T): H 9.195 9.195 8.251 0.944 RESID 482 (V): N 124.673 124.673 121.514 3.159 RESID 482 (V): HA 4.118 4.118 4.291 -0.173 RESID 482 (V): CA 62.500 62.500 62.180 0.320 RESID 482 (V): CB 30.909 30.909 33.358 -2.449 RESID 482 (V): H 8.598 8.598 7.748 0.850 RESID 483 (K): N 127.687 127.687 119.777 7.910 RESID 483 (K): HA 4.153 4.153 3.866 0.287 RESID 483 (K): CA 55.958 55.958 57.056 -1.099 RESID 483 (K): CB 33.242 33.242 29.898 3.345 RESID 483 (K): H 9.126 9.126 7.997 1.129 RESID 484 (A): N 117.315 117.315 121.379 -4.064 RESID 484 (A): HA 4.422 4.422 4.106 0.316 RESID 484 (A): CA 52.026 52.026 52.871 -0.845 RESID 484 (A): CB 22.169 22.169 19.568 2.601 RESID 484 (A): H 7.659 7.659 7.530 0.129 RESID 485 (F): N 120.002 120.002 124.649 -4.647 RESID 485 (F): HA 4.735 4.735 5.509 -0.774 RESID 485 (F): CA 57.371 57.371 56.372 0.999 RESID 485 (F): CB 43.341 43.341 41.955 1.386 RESID 485 (F): H 8.343 8.343 8.387 -0.044 RESID 486 (K): N 126.958 126.958 128.386 -1.428 RESID 486 (K): HA 4.146 4.146 4.140 0.006 RESID 486 (K): CA 56.021 56.021 53.956 2.065 RESID 486 (K): CB 36.627 36.627 34.846 1.781 RESID 486 (K): H 7.970 7.970 8.698 -0.728 RESID 487 (F): N 125.035 125.035 120.651 4.384 RESID 487 (F): HA 4.473 4.473 4.725 -0.252 RESID 487 (F): CA 59.255 59.255 54.983 4.272 RESID 487 (F): CB 40.457 40.457 40.579 -0.122 RESID 487 (F): H 8.775 8.775 6.959 1.816 RESID 492 (K): N 114.927 114.927 118.561 -3.634 RESID 492 (K): CB 32.956 32.956 32.526 0.430 RESID 492 (K): H 8.096 8.096 8.611 -0.515 RESID 493 (M): N 112.539 112.539 115.832 -3.293 RESID 493 (M): HA 5.230 5.230 4.934 0.296 RESID 493 (M): CA 53.413 53.413 54.932 -1.519 RESID 493 (M): CB 32.195 32.195 37.044 -4.849 RESID 493 (M): H 7.738 7.738 7.830 -0.092 RESID 494 (A): N 119.907 119.907 119.763 0.144 RESID 494 (A): CB 24.557 24.557 22.315 2.242 RESID 494 (A): H 8.758 8.758 8.685 0.073 RESID 495 (L): N 118.547 118.547 116.207 2.340 RESID 495 (L): HA 4.430 4.430 5.196 -0.766 RESID 495 (L): CA 55.205 55.205 53.783 1.422 RESID 495 (L): CB 45.542 45.542 45.624 -0.082 RESID 495 (L): H 8.263 8.263 8.224 0.039 RESID 496 (L): N 120.496 120.496 119.574 0.922 RESID 496 (L): HA 5.089 5.089 5.424 -0.335 RESID 496 (L): CA 52.949 52.949 53.822 -0.873 RESID 496 (L): CB 45.607 45.607 46.063 -0.456 RESID 496 (L): H 8.391 8.391 9.027 -0.636 RESID 497 (Q): N 127.280 127.280 120.604 6.676 RESID 497 (Q): HA 5.087 5.087 5.023 0.064 RESID 497 (Q): CA 54.147 54.147 54.536 -0.389 RESID 497 (Q): CB 32.584 32.584 31.847 0.737 RESID 497 (Q): H 8.728 8.728 8.409 0.319 RESID 498 (M): N 124.717 124.717 124.022 0.695 RESID 498 (M): HA 5.665 5.665 4.613 1.052 RESID 498 (M): CA 52.930 52.930 54.277 -1.347 RESID 498 (M): CB 31.133 31.133 34.150 -3.017 RESID 498 (M): H 8.678 8.678 8.524 0.154 RESID 499 (A): N 118.759 118.759 124.811 -6.052 RESID 499 (A): HA 3.912 3.912 4.255 -0.343 RESID 499 (A): CA 55.801 55.801 53.767 2.034 RESID 499 (A): CB 19.594 19.594 19.190 0.404 RESID 499 (A): H 8.139 8.139 8.628 -0.489 RESID 500 (T): N 99.768 99.768 110.111 -10.343 RESID 500 (T): HA 4.722 4.722 4.476 0.246 RESID 500 (T): CA 58.087 58.087 60.295 -2.208 RESID 500 (T): H 6.939 6.939 7.269 -0.330 RESID 501 (V): N 121.001 121.001 124.089 -3.088 RESID 501 (V): HA 3.372 3.372 3.940 -0.568 RESID 501 (V): CA 66.115 66.115 66.033 0.082 RESID 501 (V): CB 31.556 31.556 32.088 -0.532 RESID 501 (V): H 8.712 8.712 8.721 -0.009 RESID 502 (E): N 118.994 118.994 120.543 -1.549 RESID 502 (E): HA 3.891 3.891 4.154 -0.263 RESID 502 (E): CA 61.141 61.141 59.938 1.204 RESID 502 (E): CB 29.023 29.023 29.172 -0.149 RESID 502 (E): H 8.602 8.602 7.965 0.637 RESID 503 (E): N 118.481 118.481 118.164 0.317 RESID 503 (E): HA 3.936 3.936 4.229 -0.293 RESID 503 (E): CA 58.747 58.747 58.802 -0.055 RESID 503 (E): CB 28.055 28.055 28.758 -0.703 RESID 503 (E): H 7.921 7.921 8.748 -0.827 RESID 504 (A): N 124.527 124.527 124.339 0.188 RESID 504 (A): HA 4.186 4.186 4.175 0.011 RESID 504 (A): CA 55.880 55.880 55.568 0.312 RESID 504 (A): CB 19.569 19.569 18.559 1.010 RESID 504 (A): H 7.828 7.828 8.302 -0.474 RESID 505 (I): N 117.570 117.570 120.009 -2.439 RESID 505 (I): HA 3.593 3.593 4.017 -0.424 RESID 505 (I): CA 66.680 66.680 65.006 1.674 RESID 505 (I): CB 38.715 38.715 38.128 0.587 RESID 505 (I): H 8.648 8.648 8.525 0.123 RESID 506 (Q): N 115.758 115.758 119.827 -4.069 RESID 506 (Q): HA 3.696 3.696 4.178 -0.482 RESID 506 (Q): CA 58.302 58.302 58.505 -0.203 RESID 506 (Q): CB 28.270 28.270 27.817 0.453 RESID 506 (Q): H 7.389 7.389 8.378 -0.989 RESID 507 (A): N 117.991 117.991 123.800 -5.809 RESID 507 (A): HA 3.925 3.925 4.143 -0.218 RESID 507 (A): CA 55.336 55.336 55.455 -0.119 RESID 507 (A): CB 18.673 18.673 18.698 -0.025 RESID 507 (A): H 8.046 8.046 8.384 -0.338 RESID 508 (L): N 119.278 119.278 117.631 1.647 RESID 508 (L): HA 3.592 3.592 4.149 -0.557 RESID 508 (L): CA 60.597 60.597 57.634 2.963 RESID 508 (L): CB 42.028 42.028 40.585 1.443 RESID 508 (L): H 8.303 8.303 8.411 -0.108 RESID 509 (I): N 116.682 116.682 121.381 -4.699 RESID 509 (I): HA 3.397 3.397 3.702 -0.305 RESID 509 (I): CA 66.254 66.254 66.172 0.082 RESID 509 (I): CB 38.282 38.282 37.857 0.425 RESID 509 (I): H 7.923 7.923 8.129 -0.206 RESID 510 (D): N 116.726 116.726 119.948 -3.222 RESID 510 (D): HA 4.517 4.517 4.551 -0.034 RESID 510 (D): CA 57.409 57.409 56.904 0.505 RESID 510 (D): CB 41.673 41.673 41.583 0.090 RESID 510 (D): H 7.985 7.985 8.251 -0.266 RESID 511 (L): N 115.930 115.930 117.655 -1.725 RESID 511 (L): HA 4.516 4.516 4.732 -0.216 RESID 511 (L): CA 54.594 54.594 54.558 0.036 RESID 511 (L): CB 42.305 42.305 41.978 0.327 RESID 511 (L): H 8.486 8.486 8.107 0.379 RESID 512 (H): N 120.091 120.091 120.622 -0.531 RESID 512 (H): HA 4.333 4.333 4.133 0.201 RESID 512 (H): CA 60.213 60.213 59.862 0.351 RESID 512 (H): CB 30.717 30.717 29.981 0.736 RESID 512 (H): H 8.426 8.426 7.948 0.478 RESID 513 (N): N 123.067 123.067 114.587 8.480 RESID 513 (N): HA 4.058 4.058 4.621 -0.563 RESID 513 (N): CA 55.184 55.184 52.748 2.436 RESID 513 (N): CB 39.154 39.154 38.808 0.346 RESID 513 (N): H 8.513 8.513 8.284 0.228 RESID 514 (Y): N 122.626 122.626 121.377 1.249 RESID 514 (Y): HA 3.901 3.901 4.681 -0.780 RESID 514 (Y): CA 60.423 60.423 57.503 2.920 RESID 514 (Y): CB 40.096 40.096 38.462 1.633 RESID 514 (Y): H 8.179 8.179 8.046 0.133 RESID 515 (N): N 124.311 124.311 121.617 2.694 RESID 515 (N): HA 3.976 3.976 4.744 -0.768 RESID 515 (N): CA 53.133 53.133 53.280 -0.147 RESID 515 (N): CB 36.664 36.664 39.984 -3.321 RESID 515 (N): H 7.942 7.942 8.783 -0.841 RESID 516 (L): N 126.151 126.151 118.498 7.653 RESID 516 (L): HA 4.292 4.292 4.107 0.185 RESID 516 (L): CA 54.941 54.941 55.397 -0.456 RESID 516 (L): CB 42.681 42.681 39.227 3.454 RESID 516 (L): H 8.227 8.227 8.424 -0.197 RESID 517 (G): N 106.864 106.864 104.610 2.254 RESID 517 (G): CA 44.123 44.123 44.512 -0.389 RESID 517 (G): H 7.724 7.724 7.598 0.126 RESID 518 (E): N 116.706 116.706 119.732 -3.026 RESID 518 (E): HA 3.790 3.790 4.193 -0.403 RESID 518 (E): CA 57.430 57.430 58.261 -0.831 RESID 518 (E): CB 27.806 27.806 28.968 -1.163 RESID 518 (E): H 8.788 8.788 8.926 -0.138 RESID 519 (N): N 112.693 112.693 113.631 -0.938 RESID 519 (N): HA 4.070 4.070 4.691 -0.621 RESID 519 (N): CA 54.406 54.406 52.131 2.275 RESID 519 (N): CB 37.807 37.807 38.734 -0.927 RESID 519 (N): H 8.747 8.747 7.878 0.869 RESID 520 (H): N 117.678 117.678 117.523 0.155 RESID 520 (H): HA 4.512 4.512 4.034 0.478 RESID 520 (H): CA 55.764 55.764 56.334 -0.570 RESID 520 (H): CB 28.746 28.746 26.286 2.460 RESID 520 (H): H 7.777 7.777 7.849 -0.072 RESID 521 (H): N 120.985 120.985 112.495 8.490 RESID 521 (H): HA 4.838 4.838 3.979 0.859 RESID 521 (H): CA 54.557 54.557 55.695 -1.138 RESID 521 (H): CB 28.853 28.853 27.391 1.462 RESID 521 (H): H 8.348 8.348 8.567 -0.219 RESID 522 (L): HA 4.215 4.215 3.867 0.348 RESID 522 (L): CA 55.175 55.175 57.543 -2.368 RESID 522 (L): CB 43.513 43.513 42.558 0.955 RESID 523 (R): N 125.142 125.142 108.780 16.362 RESID 523 (R): HA 5.185 5.185 4.295 0.890 RESID 523 (R): CA 54.569 54.569 54.772 -0.203 RESID 523 (R): CB 31.066 31.066 32.008 -0.942 RESID 523 (R): H 8.390 8.390 7.697 0.693 RESID 524 (V): N 126.763 126.763 119.361 7.402 RESID 524 (V): HA 4.959 4.959 5.084 -0.125 RESID 524 (V): CA 61.518 61.518 60.790 0.728 RESID 524 (V): CB 34.226 34.226 34.333 -0.107 RESID 524 (V): H 10.635 10.635 8.049 2.586 RESID 525 (S): N 121.217 121.217 119.039 2.178 RESID 525 (S): HA 4.280 4.280 4.389 -0.109 RESID 525 (S): CA 56.945 56.945 56.414 0.531 RESID 525 (S): CB 65.588 65.588 65.259 0.329 RESID 525 (S): H 8.981 8.981 8.934 0.047 RESID 526 (F): N 118.805 118.805 120.224 -1.419 RESID 526 (F): HA 4.909 4.909 5.072 -0.163 RESID 526 (F): CA 58.345 58.345 59.254 -0.909 RESID 526 (F): CB 39.681 39.681 39.780 -0.099 RESID 526 (F): H 7.861 7.861 8.279 -0.418 RESID 527 (S): N 111.583 111.583 114.714 -3.131 RESID 527 (S): HA 4.308 4.308 4.753 -0.445 RESID 527 (S): CA 56.622 56.622 56.519 0.103 RESID 527 (S): CB 64.804 64.804 64.592 0.212 RESID 527 (S): H 8.308 8.308 8.443 -0.135 RESID 528 (K): N 125.762 125.762 121.591 4.171 RESID 528 (K): HA 3.935 3.935 4.256 -0.321 RESID 528 (K): CA 56.234 56.234 57.484 -1.250 RESID 528 (K): CB 32.598 32.598 32.562 0.036 RESID 528 (K): H 7.676 7.676 8.597 -0.921 RESID 529 (S): N 115.630 115.630 115.885 -0.255 RESID 529 (S): HA 4.356 4.356 4.495 -0.139 RESID 529 (S): CA 58.359 58.359 59.578 -1.219 RESID 529 (S): CB 64.509 64.509 63.927 0.582 RESID 529 (S): H 8.056 8.056 7.653 0.403 RESID 530 (T): N 113.182 113.182 110.086 3.096 RESID 530 (T): HA 4.338 4.338 4.743 -0.405 RESID 530 (T): CA 60.579 60.579 60.277 0.302 RESID 530 (T): CB 70.753 70.753 71.273 -0.520 RESID 530 (T): H 7.895 7.895 8.113 -0.218 N HA C CA CB H RESID 333 (S): 1.525 0.185 ----- -2.885 0.778 -0.580 RESID 334 (A): 4.026 -0.235 ----- 0.136 -0.806 0.700 RESID 335 (G): 3.419 ----- ----- 0.288 ----- 0.267 RESID 336 (G): -1.786 ----- ----- -0.113 ----- -0.298 RESID 337 (N): -0.232 -0.015 ----- 0.667 -2.513 -0.372 RESID 338 (T): -2.484 -0.072 ----- -1.158 1.528 -0.132 RESID 339 (V): 8.660 ----- ----- ----- -4.151 1.062 RESID 340 (L): 4.588 0.179 ----- -1.877 -0.233 0.665 RESID 341 (L): -5.906 0.245 ----- -0.343 -0.809 0.242 RESID 342 (V): 10.412 0.193 ----- -0.485 -1.699 0.786 RESID 343 (S): 1.394 0.521 ----- 1.736 1.231 0.555 RESID 344 (N): -2.415 -0.057 ----- 0.766 1.337 -0.739 RESID 345 (L): -4.498 -0.166 ----- -0.838 -0.201 0.480 RESID 346 (N): -0.610 -0.332 ----- -0.592 -0.650 -0.028 RESID 347 (E): 9.373 -0.054 ----- 1.227 0.940 0.431 RESID 348 (E): -0.306 -0.299 ----- 0.758 -0.567 -0.882 RESID 349 (M): -1.332 -0.197 ----- -1.503 -0.510 -1.142 RESID 350 (V): -6.426 -0.167 ----- 0.894 1.930 -0.001 RESID 351 (T): -4.543 0.449 ----- -5.632 ----- -0.920 RESID 352 (P): ----- -0.482 ----- 4.313 ----- ----- RESID 353 (Q): -3.688 -0.215 ----- -0.205 0.070 -0.591 RESID 354 (S): 0.137 0.012 ----- -0.833 0.210 -0.221 RESID 355 (L): -0.796 0.012 ----- -0.427 0.473 -0.378 RESID 356 (F): -0.306 -0.673 ----- 0.655 -0.902 0.629 RESID 357 (T): -1.354 -0.265 ----- 1.526 0.278 -0.205 RESID 358 (L): -5.387 0.024 ----- 0.162 1.671 0.031 RESID 359 (F): 0.323 -0.534 ----- 1.437 -0.768 0.535 RESID 360 (G): 0.355 ----- ----- -0.332 ----- -0.311 RESID 361 (V): -2.077 -0.870 ----- 2.703 -0.585 -0.649 RESID 362 (Y): -7.295 -0.312 ----- 0.000 2.460 -0.940 RESID 363 (G): -0.593 ----- ----- -0.486 ----- 0.132 RESID 364 (D): -3.562 -0.043 ----- -1.980 ----- -0.083 RESID 366 (Q): 2.781 -0.275 ----- -0.621 -2.534 0.607 RESID 367 (R): -3.918 0.783 ----- -0.460 0.888 -0.648 RESID 368 (V): 1.482 0.178 ----- -0.004 0.771 -0.027 RESID 369 (K): 4.381 0.231 ----- -0.866 ----- 0.307 RESID 370 (I): 7.048 -0.261 ----- 2.705 -4.405 0.143 RESID 371 (L): 5.514 -0.825 ----- 0.943 ----- -0.958 RESID 376 (D): -8.856 -0.389 ----- -3.434 0.640 -0.917 RESID 377 (S): -3.928 0.725 ----- 0.615 2.615 -0.215 RESID 378 (A): -2.951 0.412 ----- -1.121 2.035 0.387 RESID 379 (L): -1.860 0.431 ----- -2.206 -2.157 0.508 RESID 380 (I): -4.301 0.048 ----- 0.145 -0.944 0.023 RESID 381 (Q): 5.511 0.159 ----- -0.159 -0.502 -0.103 RESID 382 (M): 4.111 0.451 ----- -0.229 -4.080 0.229 RESID 383 (A): -3.311 -0.270 ----- 2.519 0.978 -1.108 RESID 384 (D): -8.884 0.169 ----- -1.962 3.164 -1.123 RESID 385 (G): 0.329 ----- ----- 0.490 ----- 0.187 RESID 386 (N): 7.347 -0.315 ----- 2.487 -1.566 0.287 RESID 387 (Q): 1.228 -0.657 ----- 1.688 ----- 0.199 RESID 388 (S): -5.741 -0.051 ----- 0.192 -1.290 -0.961 RESID 389 (Q): -1.444 -0.515 ----- 0.965 0.585 -1.602 RESID 390 (L): -2.738 -0.419 ----- 0.633 1.904 -0.119 RESID 391 (A): -3.722 -0.627 ----- -0.289 0.036 -0.236 RESID 392 (M): -4.024 -0.570 ----- 1.926 1.167 -0.174 RESID 393 (N): -2.285 -0.332 ----- -0.100 -0.692 -0.221 RESID 394 (H): -2.687 0.038 ----- -1.196 1.045 -0.978 RESID 395 (L): -2.169 -0.084 ----- 0.447 0.233 -0.239 RESID 396 (N): -5.178 -0.588 ----- 1.859 0.617 -0.744 RESID 397 (G): 8.509 ----- ----- 0.374 ----- 0.815 RESID 398 (Q): -3.259 0.130 ----- -1.922 -1.762 -0.367 RESID 399 (K): 0.393 0.575 ----- -1.673 2.719 0.372 RESID 400 (M): 6.726 -0.201 ----- -1.181 2.086 0.828 RESID 401 (Y): 12.678 -0.263 ----- -1.040 -4.974 2.429 RESID 402 (G): -5.039 ----- ----- 0.700 ----- 1.034 RESID 403 (K): 2.026 -0.082 ----- -1.071 0.510 -0.091 RESID 404 (I): -1.647 0.018 ----- -0.301 -0.459 -0.554 RESID 405 (I): 5.170 ----- ----- ----- 2.821 1.246 RESID 406 (R): -3.002 0.545 ----- -2.632 0.394 0.203 RESID 407 (V): -1.485 0.125 ----- -0.296 -1.818 0.837 RESID 408 (T): -1.284 0.100 ----- -1.451 0.086 0.043 RESID 409 (L): -1.142 0.232 ----- -0.344 0.218 -0.300 RESID 410 (S): 4.493 -0.496 ----- 0.253 -0.141 0.025 RESID 414 (T): -3.643 -0.449 ----- -0.608 -0.277 -0.488 RESID 415 (V): 4.119 -0.499 ----- 0.956 -2.956 -0.169 RESID 416 (Q): 7.232 -0.248 ----- -0.214 0.610 -0.030 RESID 417 (L): 3.459 0.330 ----- -2.495 0.407 0.205 RESID 418 (P): ----- -0.049 ----- -0.507 -0.182 ----- RESID 419 (R): 0.205 -0.136 ----- 0.754 -0.090 0.385 RESID 420 (E): 1.165 -0.079 ----- -0.903 0.001 -0.302 RESID 421 (G): 4.785 ----- ----- 0.738 ----- 0.336 RESID 422 (L): -0.740 -0.761 ----- 0.942 0.322 -0.211 RESID 423 (D): 0.573 0.219 ----- -1.796 0.625 -0.270 RESID 424 (D): 6.269 0.111 ----- -0.781 0.432 -0.187 RESID 425 (Q): 0.379 -0.448 ----- -0.342 -4.317 0.166 RESID 426 (G): -1.676 ----- ----- -0.097 ----- -0.073 RESID 427 (L): 0.940 -0.062 ----- -0.126 2.076 -0.214 RESID 428 (T): 5.084 0.697 ----- 0.315 -1.170 0.652 RESID 429 (K): 1.625 -0.378 ----- -1.354 1.855 0.152 RESID 430 (D): -2.334 0.083 ----- 0.641 3.309 -0.679 RESID 431 (F): 4.325 0.409 ----- 0.911 3.715 0.798 RESID 432 (G): -0.164 ----- ----- 0.653 ----- 0.100 RESID 433 (N): -1.797 0.186 ----- -1.050 -0.636 1.207 RESID 434 (S): -0.321 -0.407 ----- -3.167 1.187 -1.159 RESID 435 (P): ----- -0.022 ----- -1.318 ----- ----- RESID 436 (L): 4.165 -1.104 ----- 0.710 -0.190 0.226 RESID 437 (H): 1.034 -0.809 ----- 0.759 -2.995 -0.769 RESID 438 (R): 1.282 ----- ----- ----- ----- 0.509 RESID 439 (F): -1.392 -0.143 ----- 0.122 -1.452 1.130 RESID 443 (G): 0.981 ----- ----- -0.566 ----- 0.304 RESID 449 (N): 0.783 ----- ----- ----- ----- -1.035 RESID 450 (I): 8.433 -0.604 ----- 0.330 -3.567 0.429 RESID 451 (F): 5.910 ----- ----- ----- -1.765 -0.131 RESID 453 (P): ----- -1.035 ----- 0.515 ----- ----- RESID 454 (S): -1.267 -0.127 ----- -1.827 0.035 -1.028 RESID 455 (A): -3.445 -0.448 ----- -0.114 -1.446 -0.319 RESID 456 (T): -2.641 -0.543 ----- 0.243 -2.305 0.474 RESID 457 (L): 2.778 0.303 ----- -2.189 1.544 -0.048 RESID 458 (H): -4.606 0.095 ----- -1.707 0.823 -0.277 RESID 459 (L): 7.330 0.244 ----- -0.086 -1.460 0.597 RESID 460 (S): -3.917 0.465 ----- -0.886 1.886 0.015 RESID 461 (N): -3.387 -0.469 ----- -0.217 0.398 -0.151 RESID 462 (I): -4.395 -0.333 ----- 1.530 -1.431 0.361 RESID 464 (P): ----- -0.176 ----- -0.332 -0.099 ----- RESID 465 (S): -5.311 -0.378 ----- 0.086 -0.716 -0.862 RESID 466 (V): 2.296 -0.119 ----- 0.869 -1.945 0.121 RESID 467 (A): -0.081 0.094 ----- -1.261 0.548 1.050 RESID 468 (E): 2.475 -0.811 ----- 0.487 -1.018 0.212 RESID 469 (E): -1.640 -0.510 ----- 1.567 -0.111 0.436 RESID 470 (D): -3.079 -0.524 ----- 1.706 -2.917 -1.252 RESID 471 (L): -3.688 0.136 ----- -0.725 ----- -1.446 RESID 472 (R): -0.241 -0.834 ----- 1.767 0.983 0.203 RESID 473 (T): -1.401 -0.270 ----- 1.418 0.461 0.259 RESID 474 (L): -0.447 -0.183 ----- 0.013 1.254 -0.286 RESID 475 (F): -3.822 -0.658 ----- 2.779 0.053 -0.617 RESID 476 (A): 5.671 0.821 ----- 1.481 -0.330 0.995 RESID 477 (N): 2.325 -0.227 ----- 1.042 -1.827 0.296 RESID 478 (T): -4.157 -0.045 ----- -1.075 1.077 -0.142 RESID 479 (G): -0.948 ----- ----- -0.004 ----- 0.100 RESID 480 (G): -3.396 ----- ----- -0.780 ----- -0.846 RESID 481 (T): 2.889 -0.473 ----- -0.591 1.502 0.944 RESID 482 (V): 3.159 -0.173 ----- 0.320 -2.449 0.850 RESID 483 (K): 7.910 0.287 ----- -1.099 3.345 1.129 RESID 484 (A): -4.064 0.316 ----- -0.845 2.601 0.129 RESID 485 (F): -4.647 -0.774 ----- 0.999 1.386 -0.044 RESID 486 (K): -1.428 0.006 ----- 2.065 1.781 -0.728 RESID 487 (F): 4.384 -0.252 ----- 4.272 -0.122 1.816 RESID 492 (K): -3.634 ----- ----- ----- 0.430 -0.515 RESID 493 (M): -3.293 0.296 ----- -1.519 -4.849 -0.092 RESID 494 (A): 0.144 ----- ----- ----- 2.242 0.073 RESID 495 (L): 2.340 -0.766 ----- 1.422 -0.082 0.039 RESID 496 (L): 0.922 -0.335 ----- -0.873 -0.456 -0.636 RESID 497 (Q): 6.676 0.064 ----- -0.389 0.737 0.319 RESID 498 (M): 0.695 1.052 ----- -1.347 -3.017 0.154 RESID 499 (A): -6.052 -0.343 ----- 2.034 0.404 -0.489 RESID 500 (T): -10.343 0.246 ----- -2.208 ----- -0.330 RESID 501 (V): -3.088 -0.568 ----- 0.082 -0.532 -0.009 RESID 502 (E): -1.549 -0.263 ----- 1.204 -0.149 0.637 RESID 503 (E): 0.317 -0.293 ----- -0.055 -0.703 -0.827 RESID 504 (A): 0.188 0.011 ----- 0.312 1.010 -0.474 RESID 505 (I): -2.439 -0.424 ----- 1.674 0.587 0.123 RESID 506 (Q): -4.069 -0.482 ----- -0.203 0.453 -0.989 RESID 507 (A): -5.809 -0.218 ----- -0.119 -0.025 -0.338 RESID 508 (L): 1.647 -0.557 ----- 2.963 1.443 -0.108 RESID 509 (I): -4.699 -0.305 ----- 0.082 0.425 -0.206 RESID 510 (D): -3.222 -0.034 ----- 0.505 0.090 -0.266 RESID 511 (L): -1.725 -0.216 ----- 0.036 0.327 0.379 RESID 512 (H): -0.531 0.201 ----- 0.351 0.736 0.478 RESID 513 (N): 8.480 -0.563 ----- 2.436 0.346 0.228 RESID 514 (Y): 1.249 -0.780 ----- 2.920 1.633 0.133 RESID 515 (N): 2.694 -0.768 ----- -0.147 -3.321 -0.841 RESID 516 (L): 7.653 0.185 ----- -0.456 3.454 -0.197 RESID 517 (G): 2.254 ----- ----- -0.389 ----- 0.126 RESID 518 (E): -3.026 -0.403 ----- -0.831 -1.163 -0.138 RESID 519 (N): -0.938 -0.621 ----- 2.275 -0.927 0.869 RESID 520 (H): 0.155 0.478 ----- -0.570 2.460 -0.072 RESID 521 (H): 8.490 0.859 ----- -1.138 1.462 -0.219 RESID 522 (L): ----- 0.348 ----- -2.368 0.955 ----- RESID 523 (R): 16.362 0.890 ----- -0.203 -0.942 0.693 RESID 524 (V): 7.402 -0.125 ----- 0.728 -0.107 2.586 RESID 525 (S): 2.178 -0.109 ----- 0.531 0.329 0.047 RESID 526 (F): -1.419 -0.163 ----- -0.909 -0.099 -0.418 RESID 527 (S): -3.131 -0.445 ----- 0.103 0.212 -0.135 RESID 528 (K): 4.171 -0.321 ----- -1.250 0.036 -0.921 RESID 529 (S): -0.255 -0.139 ----- -1.219 0.582 0.403 RESID 530 (T): 3.096 -0.405 ----- 0.302 -0.520 -0.218 DATA CS_STAT_INFO N RMS: 4.344 ppm Count: 171 Average Difference: -0.197 +/- 4.353 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 184 Average Difference: 0.120 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.411 ppm Count: 170 Average Difference: -0.002 +/- 1.415 ppm DATA CS_STAT_INFO CB RMS: 1.697 ppm Count: 151 Average Difference: 0.035 +/- 1.702 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 171 Average Difference: 0.005 +/- 0.653 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 332 (V): N 118.436 118.436 115.480 2.956 RESID 332 (V): HA 4.090 4.090 4.482 -0.392 RESID 332 (V): CA 62.221 62.221 59.590 2.631 RESID 332 (V): CB 32.555 32.555 34.463 -1.908 RESID 332 (V): H 8.152 8.152 7.790 0.362 RESID 333 (S): N 118.633 118.633 117.000 1.633 RESID 333 (S): HA 4.393 4.393 4.172 0.221 RESID 333 (S): CA 57.748 57.748 60.728 -2.980 RESID 333 (S): CB 63.948 63.948 63.138 0.810 RESID 333 (S): H 8.330 8.330 8.883 -0.553 RESID 334 (A): N 125.671 125.671 121.760 3.911 RESID 334 (A): HA 4.280 4.280 4.513 -0.233 RESID 334 (A): CA 52.671 52.671 52.422 0.249 RESID 334 (A): CB 19.334 19.334 20.279 -0.945 RESID 334 (A): H 8.302 8.302 7.491 0.811 RESID 335 (G): N 106.835 106.835 105.040 1.795 RESID 335 (G): CA 45.204 45.204 44.803 0.401 RESID 335 (G): H 8.216 8.216 7.740 0.476 RESID 336 (G): N 107.412 107.412 109.800 -2.388 RESID 336 (G): CA 45.221 45.221 44.995 0.227 RESID 336 (G): H 8.117 8.117 8.597 -0.480 RESID 337 (N): N 116.088 116.088 115.541 0.547 RESID 337 (N): HA 4.771 4.771 4.813 -0.042 RESID 337 (N): CA 53.610 53.610 53.169 0.441 RESID 337 (N): CB 37.748 37.748 40.677 -2.929 RESID 337 (N): H 8.468 8.468 8.794 -0.326 RESID 338 (T): N 107.842 107.842 109.998 -2.156 RESID 338 (T): HA 3.999 3.999 4.154 -0.155 RESID 338 (T): CA 62.393 62.393 63.373 -0.980 RESID 338 (T): CB 69.303 69.303 67.847 1.456 RESID 338 (T): H 8.064 8.064 8.605 -0.541 RESID 339 (V): N 121.584 121.584 112.356 9.228 RESID 339 (V): CB 32.196 32.196 35.378 -3.182 RESID 339 (V): H 8.432 8.432 7.371 1.061 RESID 340 (L): N 127.153 127.153 123.193 3.960 RESID 340 (L): HA 4.776 4.776 4.669 0.107 RESID 340 (L): CA 52.754 52.754 54.705 -1.951 RESID 340 (L): CB 44.527 44.527 45.395 -0.868 RESID 340 (L): H 9.169 9.169 8.650 0.519 RESID 341 (L): N 122.293 122.293 127.401 -5.108 RESID 341 (L): HA 5.043 5.043 4.687 0.356 RESID 341 (L): CA 53.937 53.937 54.079 -0.142 RESID 341 (L): CB 43.440 43.440 44.523 -1.083 RESID 341 (L): H 9.002 9.002 8.820 0.182 RESID 342 (V): N 128.575 128.575 117.831 10.744 RESID 342 (V): HA 5.284 5.284 5.109 0.175 RESID 342 (V): CA 59.533 59.533 59.897 -0.364 RESID 342 (V): CB 33.631 33.631 35.417 -1.786 RESID 342 (V): H 9.443 9.443 8.653 0.790 RESID 343 (S): N 119.193 119.193 117.401 1.792 RESID 343 (S): HA 5.434 5.434 4.919 0.515 RESID 343 (S): CA 57.054 57.054 55.445 1.609 RESID 343 (S): CB 66.320 66.320 65.103 1.218 RESID 343 (S): H 9.365 9.365 8.785 0.580 RESID 344 (N): N 116.394 116.394 118.930 -2.536 RESID 344 (N): HA 4.331 4.331 4.374 -0.043 RESID 344 (N): CA 54.458 54.458 53.789 0.669 RESID 344 (N): CB 39.089 39.089 37.742 1.347 RESID 344 (N): H 8.072 8.072 8.747 -0.675 RESID 345 (L): N 111.879 111.879 116.659 -4.780 RESID 345 (L): HA 4.143 4.143 4.321 -0.178 RESID 345 (L): CA 53.770 53.770 54.544 -0.774 RESID 345 (L): CB 42.368 42.368 42.485 -0.117 RESID 345 (L): H 8.658 8.658 8.087 0.571 RESID 346 (N): N 115.665 115.665 116.354 -0.689 RESID 346 (N): HA 4.413 4.413 4.734 -0.321 RESID 346 (N): CA 52.409 52.409 53.020 -0.611 RESID 346 (N): CB 38.190 38.190 38.791 -0.601 RESID 346 (N): H 8.315 8.315 8.341 -0.026 RESID 347 (E): N 126.441 126.441 117.066 9.375 RESID 347 (E): HA 3.837 3.837 3.908 -0.071 RESID 347 (E): CA 58.990 58.990 57.792 1.198 RESID 347 (E): CB 29.510 29.510 28.603 0.907 RESID 347 (E): H 9.104 9.104 8.647 0.457 RESID 348 (E): N 114.766 114.766 114.977 -0.211 RESID 348 (E): HA 4.130 4.130 4.437 -0.307 RESID 348 (E): CA 57.573 57.573 56.746 0.827 RESID 348 (E): CB 30.426 30.426 30.972 -0.546 RESID 348 (E): H 7.785 7.785 8.620 -0.835 RESID 349 (M): N 112.793 112.793 114.408 -1.615 RESID 349 (M): HA 4.384 4.384 4.598 -0.214 RESID 349 (M): CA 54.717 54.717 56.279 -1.562 RESID 349 (M): CB 34.761 34.761 35.297 -0.536 RESID 349 (M): H 6.924 6.924 8.088 -1.164 RESID 350 (V): N 116.816 116.816 123.194 -6.378 RESID 350 (V): HA 3.835 3.835 4.026 -0.191 RESID 350 (V): CA 64.331 64.331 63.144 1.187 RESID 350 (V): CB 31.894 31.894 29.832 2.062 RESID 350 (V): H 7.763 7.763 7.728 0.035 RESID 351 (T): N 112.273 112.273 118.505 -6.232 RESID 351 (T): HA 4.876 4.876 4.412 0.464 RESID 351 (T): CA 58.264 58.264 63.428 -5.164 RESID 351 (T): H 7.292 7.292 8.208 -0.916 RESID 352 (P): HA 4.189 4.189 4.640 -0.451 RESID 352 (P): CA 66.940 66.940 62.325 4.614 RESID 353 (Q): N 114.210 114.210 117.868 -3.658 RESID 353 (Q): HA 4.033 4.033 4.276 -0.243 RESID 353 (Q): CA 59.273 59.273 59.437 -0.164 RESID 353 (Q): CB 27.519 27.519 27.522 -0.003 RESID 353 (Q): H 8.345 8.345 8.968 -0.623 RESID 354 (S): N 115.284 115.284 115.082 0.202 RESID 354 (S): HA 4.414 4.414 4.241 0.173 RESID 354 (S): CA 60.544 60.544 61.436 -0.892 RESID 354 (S): CB 63.176 63.176 62.979 0.197 RESID 354 (S): H 8.188 8.188 8.425 -0.237 RESID 355 (L): N 120.373 120.373 120.801 -0.428 RESID 355 (L): HA 4.199 4.199 4.268 -0.069 RESID 355 (L): CA 57.690 57.690 58.123 -0.433 RESID 355 (L): CB 41.912 41.912 41.419 0.493 RESID 355 (L): H 7.207 7.207 7.626 -0.419 RESID 356 (F): N 119.330 119.330 120.331 -1.001 RESID 356 (F): HA 3.654 3.654 4.408 -0.754 RESID 356 (F): CA 61.539 61.539 59.674 1.865 RESID 356 (F): CB 38.299 38.299 38.786 -0.487 RESID 356 (F): H 8.386 8.386 7.768 0.618 RESID 357 (T): N 114.690 114.690 115.927 -1.237 RESID 357 (T): HA 3.460 3.460 3.982 -0.522 RESID 357 (T): CA 66.041 66.041 64.577 1.464 RESID 357 (T): CB 68.582 68.582 68.578 0.004 RESID 357 (T): H 8.409 8.409 8.622 -0.213 RESID 358 (L): N 118.626 118.626 124.218 -5.592 RESID 358 (L): HA 3.920 3.920 3.986 -0.066 RESID 358 (L): CA 58.493 58.493 58.522 -0.029 RESID 358 (L): CB 42.853 42.853 41.450 1.403 RESID 358 (L): H 7.857 7.857 8.067 -0.210 RESID 359 (F): N 113.525 113.525 113.515 0.010 RESID 359 (F): HA 3.808 3.808 4.379 -0.571 RESID 359 (F): CA 61.696 61.696 60.440 1.256 RESID 359 (F): CB 37.617 37.617 38.535 -0.918 RESID 359 (F): H 8.560 8.560 8.283 0.277 RESID 360 (G): N 107.015 107.015 106.946 0.069 RESID 360 (G): CA 45.118 45.118 45.557 -0.439 RESID 360 (G): H 7.369 7.369 7.911 -0.542 RESID 361 (V): N 117.398 117.398 120.177 -2.779 RESID 361 (V): HA 3.130 3.130 4.232 -1.102 RESID 361 (V): CA 65.171 65.171 64.611 0.560 RESID 361 (V): CB 32.535 32.535 32.349 0.187 RESID 361 (V): H 6.841 6.841 7.745 -0.904 RESID 362 (Y): N 111.888 111.888 118.108 -6.220 RESID 362 (Y): HA 4.292 4.292 4.525 -0.233 RESID 362 (Y): CA 59.403 59.403 59.924 -0.521 RESID 362 (Y): CB 40.764 40.764 38.160 2.604 RESID 362 (Y): H 7.156 7.156 8.184 -1.028 RESID 363 (G): N 103.160 103.160 104.186 -1.026 RESID 363 (G): CA 43.894 43.894 44.349 -0.455 RESID 363 (G): H 7.473 7.473 7.134 0.339 RESID 364 (D): N 116.898 116.898 119.131 -2.233 RESID 364 (D): HA 4.384 4.384 3.820 0.564 RESID 364 (D): CA 52.647 52.647 54.679 -2.033 RESID 364 (D): H 8.083 8.083 8.065 0.018 RESID 366 (Q): N 125.155 125.155 124.537 0.618 RESID 366 (Q): HA 4.317 4.317 4.618 -0.301 RESID 366 (Q): CA 56.211 56.211 57.458 -1.247 RESID 366 (Q): CB 29.211 29.211 31.191 -1.980 RESID 366 (Q): H 9.638 9.638 9.178 0.460 RESID 367 (R): N 112.164 112.164 115.024 -2.860 RESID 367 (R): HA 5.321 5.321 4.491 0.830 RESID 367 (R): CA 55.519 55.519 55.291 0.228 RESID 367 (R): CB 35.695 35.695 35.078 0.617 RESID 367 (R): H 7.426 7.426 8.076 -0.650 RESID 368 (V): N 119.377 119.377 117.631 1.746 RESID 368 (V): HA 4.888 4.888 4.766 0.122 RESID 368 (V): CA 60.991 60.991 60.331 0.660 RESID 368 (V): CB 37.192 37.192 36.153 1.039 RESID 368 (V): H 8.564 8.564 8.523 0.041 RESID 369 (K): N 126.587 126.587 122.209 4.378 RESID 369 (K): HA 5.035 5.035 4.795 0.240 RESID 369 (K): CA 54.619 54.619 55.550 -0.931 RESID 369 (K): H 9.065 9.065 8.838 0.227 RESID 370 (I): N 128.806 128.806 121.729 7.077 RESID 370 (I): HA 4.065 4.065 4.364 -0.299 RESID 370 (I): CA 62.798 62.798 60.140 2.658 RESID 370 (I): CB 37.505 37.505 42.246 -4.741 RESID 370 (I): H 8.832 8.832 8.791 0.041 RESID 371 (L): N 127.476 127.476 124.254 3.222 RESID 371 (L): HA 3.937 3.937 4.769 -0.832 RESID 371 (L): CA 55.179 55.179 54.248 0.931 RESID 371 (L): H 8.020 8.020 8.974 -0.954 RESID 376 (D): N 113.413 113.413 120.783 -7.370 RESID 376 (D): HA 4.406 4.406 5.144 -0.738 RESID 376 (D): CA 52.543 52.543 53.901 -1.358 RESID 376 (D): CB 41.506 41.506 41.887 -0.381 RESID 376 (D): H 7.764 7.764 8.531 -0.767 RESID 377 (S): N 114.345 114.345 116.745 -2.400 RESID 377 (S): HA 5.792 5.792 5.189 0.603 RESID 377 (S): CA 57.539 57.539 57.098 0.441 RESID 377 (S): CB 68.010 68.010 66.994 1.016 RESID 377 (S): H 8.378 8.378 8.780 -0.402 RESID 378 (A): N 120.230 120.230 121.282 -1.052 RESID 378 (A): HA 5.170 5.170 4.748 0.422 RESID 378 (A): CA 50.108 50.108 51.326 -1.218 RESID 378 (A): CB 24.307 24.307 22.111 2.196 RESID 378 (A): H 9.189 9.189 8.811 0.378 RESID 379 (L): N 118.025 118.025 119.552 -1.527 RESID 379 (L): HA 5.450 5.450 5.094 0.356 RESID 379 (L): CA 52.336 52.336 54.334 -1.998 RESID 379 (L): CB 44.445 44.445 46.802 -2.357 RESID 379 (L): H 8.859 8.859 8.428 0.431 RESID 380 (I): N 119.985 119.985 123.795 -3.810 RESID 380 (I): HA 4.520 4.520 4.513 0.007 RESID 380 (I): CA 59.377 59.377 59.230 0.147 RESID 380 (I): CB 40.730 40.730 42.296 -1.566 RESID 380 (I): H 8.842 8.842 8.848 -0.006 RESID 381 (Q): N 126.746 126.746 121.612 5.134 RESID 381 (Q): HA 4.956 4.956 4.777 0.179 RESID 381 (Q): CA 54.377 54.377 54.623 -0.246 RESID 381 (Q): CB 31.211 31.211 31.668 -0.457 RESID 381 (Q): H 8.647 8.647 8.713 -0.066 RESID 382 (M): N 124.864 124.864 120.820 4.044 RESID 382 (M): HA 5.228 5.228 4.831 0.397 RESID 382 (M): CA 53.089 53.089 53.379 -0.290 RESID 382 (M): CB 32.829 32.829 36.761 -3.932 RESID 382 (M): H 8.870 8.870 8.676 0.194 RESID 383 (A): N 118.520 118.520 122.050 -3.530 RESID 383 (A): HA 4.004 4.004 4.265 -0.261 RESID 383 (A): CA 55.041 55.041 52.457 2.584 RESID 383 (A): CB 19.855 19.855 19.195 0.660 RESID 383 (A): H 7.535 7.535 8.626 -1.091 RESID 384 (D): N 107.044 107.044 115.894 -8.850 RESID 384 (D): HA 4.441 4.441 4.276 0.165 RESID 384 (D): CA 52.858 52.858 54.825 -1.967 RESID 384 (D): CB 42.160 42.160 39.045 3.115 RESID 384 (D): H 7.049 7.049 8.206 -1.157 RESID 385 (G): N 104.559 104.559 104.210 0.349 RESID 385 (G): CA 45.869 45.869 45.331 0.538 RESID 385 (G): H 8.707 8.707 8.527 0.180 RESID 386 (N): N 121.978 121.978 113.622 8.356 RESID 386 (N): HA 4.459 4.459 4.836 -0.377 RESID 386 (N): CA 55.920 55.920 53.300 2.620 RESID 386 (N): CB 38.034 38.034 39.879 -1.845 RESID 386 (N): H 8.443 8.443 8.047 0.396 RESID 387 (Q): N 119.918 119.918 117.518 2.400 RESID 387 (Q): HA 3.860 3.860 4.440 -0.580 RESID 387 (Q): CA 59.168 59.168 57.423 1.744 RESID 387 (Q): H 8.608 8.608 8.261 0.347 RESID 388 (S): N 111.772 111.772 117.614 -5.842 RESID 388 (S): HA 4.063 4.063 4.124 -0.061 RESID 388 (S): CA 61.598 61.598 61.440 0.158 RESID 388 (S): CB 61.327 61.327 62.616 -1.289 RESID 388 (S): H 7.687 7.687 8.651 -0.964 RESID 389 (Q): N 119.765 119.765 118.976 0.789 RESID 389 (Q): HA 3.757 3.757 4.208 -0.451 RESID 389 (Q): CA 59.390 59.390 58.744 0.646 RESID 389 (Q): CB 28.239 28.239 27.704 0.535 RESID 389 (Q): H 7.313 7.313 8.744 -1.431 RESID 390 (L): N 119.151 119.151 122.321 -3.170 RESID 390 (L): HA 3.809 3.809 4.290 -0.481 RESID 390 (L): CA 58.206 58.206 57.302 0.904 RESID 390 (L): CB 42.739 42.739 40.925 1.814 RESID 390 (L): H 7.873 7.873 7.605 0.268 RESID 391 (A): N 117.955 117.955 121.674 -3.719 RESID 391 (A): HA 3.488 3.488 4.106 -0.618 RESID 391 (A): CA 55.101 55.101 55.210 -0.109 RESID 391 (A): CB 18.596 18.596 18.610 -0.014 RESID 391 (A): H 8.126 8.126 8.382 -0.256 RESID 392 (M): N 115.175 115.175 119.133 -3.958 RESID 392 (M): HA 3.607 3.607 4.085 -0.478 RESID 392 (M): CA 60.013 60.013 59.450 0.562 RESID 392 (M): CB 33.087 33.087 32.718 0.369 RESID 392 (M): H 8.004 8.004 8.222 -0.218 RESID 393 (N): N 114.643 114.643 116.053 -1.410 RESID 393 (N): HA 4.147 4.147 4.472 -0.325 RESID 393 (N): CA 55.844 55.844 55.841 0.003 RESID 393 (N): CB 38.108 38.108 38.790 -0.682 RESID 393 (N): H 8.059 8.059 8.194 -0.135 RESID 394 (H): N 113.378 113.378 115.602 -2.224 RESID 394 (H): HA 4.569 4.569 4.569 -0.000 RESID 394 (H): CA 57.436 57.436 58.230 -0.794 RESID 394 (H): CB 31.380 31.380 30.395 0.985 RESID 394 (H): H 7.410 7.410 8.274 -0.864 RESID 395 (L): N 113.636 113.636 116.342 -2.706 RESID 395 (L): HA 4.311 4.311 4.353 -0.042 RESID 395 (L): CA 54.959 54.959 54.577 0.382 RESID 395 (L): CB 42.445 42.445 42.586 -0.141 RESID 395 (L): H 7.928 7.928 7.989 -0.061 RESID 396 (N): N 114.468 114.468 120.071 -5.603 RESID 396 (N): HA 4.192 4.192 4.772 -0.580 RESID 396 (N): CA 56.494 56.494 54.642 1.852 RESID 396 (N): CB 39.606 39.606 39.155 0.451 RESID 396 (N): H 7.337 7.337 8.075 -0.738 RESID 397 (G): N 113.631 113.631 105.361 8.270 RESID 397 (G): CA 45.912 45.912 45.330 0.583 RESID 397 (G): H 8.691 8.691 8.081 0.610 RESID 398 (Q): N 116.743 116.743 118.646 -1.903 RESID 398 (Q): HA 4.304 4.304 4.350 -0.046 RESID 398 (Q): CA 53.727 53.727 54.623 -0.896 RESID 398 (Q): CB 27.520 27.520 29.396 -1.876 RESID 398 (Q): H 7.289 7.289 8.069 -0.780 RESID 399 (K): N 118.871 118.871 119.151 -0.280 RESID 399 (K): HA 4.893 4.893 4.275 0.618 RESID 399 (K): CA 55.338 55.338 57.239 -1.901 RESID 399 (K): CB 34.045 34.045 31.136 2.909 RESID 399 (K): H 8.548 8.548 8.102 0.446 RESID 400 (M): N 121.680 121.680 114.785 6.895 RESID 400 (M): HA 4.283 4.283 4.412 -0.129 RESID 400 (M): CA 54.234 54.234 55.781 -1.547 RESID 400 (M): CB 34.079 34.079 31.848 2.231 RESID 400 (M): H 8.832 8.832 8.765 0.067 RESID 401 (Y): N 129.838 129.838 117.585 12.253 RESID 401 (Y): HA 4.367 4.367 4.634 -0.267 RESID 401 (Y): CA 58.517 58.517 58.790 -0.273 RESID 401 (Y): CB 36.199 36.199 40.913 -4.714 RESID 401 (Y): H 10.355 10.355 7.894 2.461 RESID 402 (G): N 102.206 102.206 107.192 -4.986 RESID 402 (G): CA 45.793 45.793 45.420 0.373 RESID 402 (G): H 9.111 9.111 8.606 0.505 RESID 403 (K): N 119.554 119.554 118.045 1.509 RESID 403 (K): HA 4.534 4.534 4.632 -0.098 RESID 403 (K): CA 53.944 53.944 54.538 -0.594 RESID 403 (K): CB 35.262 35.262 34.999 0.263 RESID 403 (K): H 7.511 7.511 7.606 -0.095 RESID 404 (I): N 120.369 120.369 121.835 -1.466 RESID 404 (I): HA 4.028 4.028 4.075 -0.047 RESID 404 (I): CA 60.763 60.763 60.913 -0.149 RESID 404 (I): CB 36.887 36.887 37.316 -0.429 RESID 404 (I): H 8.337 8.337 9.010 -0.673 RESID 405 (I): N 125.586 125.586 120.638 4.948 RESID 405 (I): CB 39.713 39.713 36.802 2.911 RESID 405 (I): H 8.724 8.724 7.489 1.235 RESID 406 (R): N 121.668 121.668 123.968 -2.300 RESID 406 (R): HA 5.055 5.055 4.526 0.529 RESID 406 (R): CA 53.736 53.736 56.445 -2.709 RESID 406 (R): CB 31.596 31.596 31.175 0.421 RESID 406 (R): H 8.154 8.154 7.925 0.229 RESID 407 (V): N 124.189 124.189 125.616 -1.427 RESID 407 (V): HA 4.992 4.992 4.943 0.049 RESID 407 (V): CA 61.249 61.249 61.185 0.064 RESID 407 (V): CB 34.454 34.454 36.525 -2.071 RESID 407 (V): H 8.915 8.915 8.199 0.716 RESID 408 (T): N 117.424 117.424 113.184 4.240 RESID 408 (T): HA 4.719 4.719 4.652 0.067 RESID 408 (T): CA 59.339 59.339 59.579 -0.240 RESID 408 (T): CB 71.919 71.919 71.839 0.080 RESID 408 (T): H 8.883 8.883 8.805 0.078 RESID 409 (L): N 120.939 120.939 122.349 -1.410 RESID 409 (L): HA 4.427 4.427 4.305 0.122 RESID 409 (L): CA 55.004 55.004 55.006 -0.002 RESID 409 (L): CB 42.524 42.524 41.823 0.701 RESID 409 (L): H 8.268 8.268 8.712 -0.444 RESID 410 (S): N 118.432 118.432 120.027 -1.595 RESID 410 (S): HA 4.305 4.305 4.234 0.071 RESID 410 (S): CA 57.162 57.162 58.664 -1.502 RESID 410 (S): CB 64.100 64.100 62.997 1.103 RESID 410 (S): H 8.428 8.428 8.620 -0.192 RESID 414 (T): N 108.862 108.862 112.105 -3.243 RESID 414 (T): HA 4.136 4.136 4.088 0.048 RESID 414 (T): CA 59.816 59.816 62.623 -2.807 RESID 414 (T): CB 70.800 70.800 69.533 1.267 RESID 414 (T): H 7.507 7.507 7.740 -0.233 RESID 415 (V): N 121.621 121.621 119.647 1.974 RESID 415 (V): HA 3.822 3.822 4.346 -0.524 RESID 415 (V): CA 61.506 61.506 60.319 1.187 RESID 415 (V): CB 32.010 32.010 34.309 -2.299 RESID 415 (V): H 8.146 8.146 7.880 0.266 RESID 416 (Q): N 125.218 125.218 118.455 6.763 RESID 416 (Q): HA 4.094 4.094 4.342 -0.248 RESID 416 (Q): CA 55.773 55.773 56.142 -0.369 RESID 416 (Q): CB 29.525 29.525 28.823 0.702 RESID 416 (Q): H 8.330 8.330 8.398 -0.068 RESID 417 (L): N 123.766 123.766 120.061 3.705 RESID 417 (L): HA 4.438 4.438 4.104 0.334 RESID 417 (L): CA 52.059 52.059 54.518 -2.459 RESID 417 (L): CB 40.725 40.725 40.201 0.524 RESID 417 (L): H 8.331 8.331 8.179 0.152 RESID 418 (P): HA 4.320 4.320 4.364 -0.044 RESID 418 (P): CA 62.898 62.898 63.437 -0.539 RESID 418 (P): CB 31.775 31.775 31.969 -0.194 RESID 419 (R): N 120.079 120.079 119.800 0.279 RESID 419 (R): HA 4.143 4.143 4.311 -0.168 RESID 419 (R): CA 56.001 56.001 55.055 0.946 RESID 419 (R): CB 30.528 30.528 30.666 -0.138 RESID 419 (R): H 8.312 8.312 7.896 0.416 RESID 420 (E): N 120.304 120.304 119.212 1.092 RESID 420 (E): HA 4.044 4.044 4.134 -0.090 RESID 420 (E): CA 57.510 57.510 58.404 -0.894 RESID 420 (E): CB 29.326 29.326 29.331 -0.005 RESID 420 (E): H 8.373 8.373 8.690 -0.317 RESID 421 (G): N 110.113 110.113 105.396 4.717 RESID 421 (G): CA 45.492 45.492 44.785 0.707 RESID 421 (G): H 8.435 8.435 8.122 0.313 RESID 422 (L): N 120.215 120.215 121.081 -0.866 RESID 422 (L): HA 4.328 4.328 5.113 -0.785 RESID 422 (L): CA 54.684 54.684 53.790 0.894 RESID 422 (L): CB 42.529 42.529 42.258 0.271 RESID 422 (L): H 7.790 7.790 8.023 -0.233 RESID 423 (D): N 119.671 119.671 118.915 0.756 RESID 423 (D): HA 4.522 4.522 4.321 0.201 RESID 423 (D): CA 53.814 53.814 55.608 -1.794 RESID 423 (D): CB 41.016 41.016 40.409 0.607 RESID 423 (D): H 8.245 8.245 8.559 -0.314 RESID 424 (D): N 120.793 120.793 115.085 5.708 RESID 424 (D): HA 4.445 4.445 4.355 0.090 RESID 424 (D): CA 54.392 54.392 55.321 -0.929 RESID 424 (D): CB 40.887 40.887 40.350 0.537 RESID 424 (D): H 8.216 8.216 8.657 -0.441 RESID 425 (Q): N 117.191 117.191 116.737 0.454 RESID 425 (Q): HA 4.105 4.105 4.562 -0.457 RESID 425 (Q): CA 56.115 56.115 56.458 -0.343 RESID 425 (Q): CB 27.199 27.199 31.523 -4.324 RESID 425 (Q): H 8.380 8.380 8.217 0.163 RESID 426 (G): N 106.974 106.974 108.488 -1.514 RESID 426 (G): CA 45.359 45.359 45.603 -0.244 RESID 426 (G): H 8.240 8.240 8.436 -0.196 RESID 427 (L): N 119.079 119.079 119.899 -0.820 RESID 427 (L): HA 4.296 4.296 4.509 -0.213 RESID 427 (L): CA 55.145 55.145 55.223 -0.078 RESID 427 (L): CB 42.185 42.185 40.150 2.035 RESID 427 (L): H 7.842 7.842 8.137 -0.295 RESID 428 (T): N 114.326 114.326 110.465 3.861 RESID 428 (T): HA 5.180 5.180 4.446 0.734 RESID 428 (T): CA 60.733 60.733 60.836 -0.103 RESID 428 (T): CB 69.920 69.920 71.332 -1.412 RESID 428 (T): H 8.031 8.031 7.448 0.583 RESID 429 (K): N 122.898 122.898 121.327 1.571 RESID 429 (K): HA 4.257 4.257 4.366 -0.109 RESID 429 (K): CA 54.434 54.434 55.613 -1.179 RESID 429 (K): CB 36.499 36.499 33.489 3.010 RESID 429 (K): H 8.787 8.787 8.652 0.135 RESID 430 (D): N 123.273 123.273 124.939 -1.666 RESID 430 (D): HA 4.745 4.745 4.578 0.167 RESID 430 (D): CA 53.195 53.195 52.677 0.518 RESID 430 (D): CB 43.175 43.175 39.917 3.257 RESID 430 (D): H 8.327 8.327 8.851 -0.524 RESID 431 (F): N 123.916 123.916 119.738 4.178 RESID 431 (F): HA 4.518 4.518 4.293 0.225 RESID 431 (F): CA 57.200 57.200 56.105 1.095 RESID 431 (F): CB 40.944 40.944 37.209 3.735 RESID 431 (F): H 8.723 8.723 7.943 0.780 RESID 432 (G): N 108.085 108.085 108.849 -0.764 RESID 432 (G): CA 47.309 47.309 46.628 0.681 RESID 432 (G): H 8.741 8.741 8.581 0.160 RESID 433 (N): N 117.492 117.492 119.083 -1.591 RESID 433 (N): HA 4.772 4.772 4.526 0.246 RESID 433 (N): CA 53.187 53.187 53.687 -0.500 RESID 433 (N): CB 38.024 38.024 38.693 -0.669 RESID 433 (N): H 8.907 8.907 7.857 1.050 RESID 434 (S): N 113.570 113.570 113.319 0.251 RESID 434 (S): HA 4.336 4.336 4.520 -0.184 RESID 434 (S): CA 56.275 56.275 59.044 -2.768 RESID 434 (S): CB 63.723 63.723 61.731 1.992 RESID 434 (S): H 7.217 7.217 8.309 -1.092 RESID 435 (P): HA 4.505 4.505 4.425 0.080 RESID 435 (P): CA 63.360 63.360 64.289 -0.929 RESID 436 (L): N 116.190 116.190 110.949 5.241 RESID 436 (L): HA 4.223 4.223 5.206 -0.983 RESID 436 (L): CA 54.521 54.521 53.844 0.677 RESID 436 (L): CB 41.964 41.964 42.900 -0.936 RESID 436 (L): H 8.180 8.180 7.680 0.500 RESID 437 (H): N 120.084 120.084 118.577 1.507 RESID 437 (H): HA 4.408 4.408 5.067 -0.659 RESID 437 (H): CA 56.135 56.135 55.682 0.453 RESID 437 (H): CB 31.500 31.500 33.730 -2.230 RESID 437 (H): H 7.079 7.079 7.759 -0.680 RESID 438 (R): N 123.100 123.100 120.173 2.927 RESID 438 (R): H 9.419 9.419 8.700 0.719 RESID 439 (F): N 118.182 118.182 119.745 -1.563 RESID 439 (F): HA 4.327 4.327 4.406 -0.079 RESID 439 (F): CA 58.654 58.654 59.030 -0.376 RESID 439 (F): CB 37.270 37.270 38.289 -1.019 RESID 439 (F): H 9.546 9.546 8.058 1.488 RESID 443 (G): N 108.659 108.659 107.249 1.410 RESID 443 (G): CA 44.948 44.948 45.014 -0.066 RESID 443 (G): H 8.487 8.487 8.461 0.026 RESID 449 (N): N 117.354 117.354 113.721 3.633 RESID 449 (N): H 7.701 7.701 6.950 0.751 RESID 450 (I): N 119.490 119.490 109.496 9.994 RESID 450 (I): HA 3.925 3.925 4.914 -0.989 RESID 450 (I): CA 60.361 60.361 59.439 0.922 RESID 450 (I): CB 37.986 37.986 41.308 -3.322 RESID 450 (I): H 7.248 7.248 6.774 0.474 RESID 451 (F): N 124.548 124.548 118.215 6.333 RESID 451 (F): CB 40.010 40.010 41.562 -1.552 RESID 451 (F): H 7.718 7.718 7.940 -0.222 RESID 453 (P): HA 1.450 1.450 2.567 -1.117 RESID 453 (P): CA 62.380 62.380 62.051 0.329 RESID 454 (S): N 116.618 116.618 116.716 -0.098 RESID 454 (S): HA 4.415 4.415 4.494 -0.079 RESID 454 (S): CA 55.657 55.657 57.711 -2.054 RESID 454 (S): CB 65.778 65.778 65.290 0.488 RESID 454 (S): H 6.517 6.517 7.438 -0.921 RESID 455 (A): N 119.555 119.555 122.661 -3.106 RESID 455 (A): HA 4.016 4.016 4.411 -0.395 RESID 455 (A): CA 53.527 53.527 53.594 -0.068 RESID 455 (A): CB 18.032 18.032 19.481 -1.449 RESID 455 (A): H 8.333 8.333 8.583 -0.250 RESID 456 (T): N 111.646 111.646 114.329 -2.683 RESID 456 (T): HA 4.432 4.432 4.987 -0.555 RESID 456 (T): CA 62.792 62.792 62.420 0.372 RESID 456 (T): CB 68.470 68.470 70.927 -2.457 RESID 456 (T): H 8.004 8.004 7.527 0.477 RESID 457 (L): N 126.262 126.262 123.630 2.632 RESID 457 (L): HA 4.840 4.840 4.625 0.215 RESID 457 (L): CA 52.152 52.152 54.297 -2.145 RESID 457 (L): CB 44.472 44.472 42.943 1.529 RESID 457 (L): H 9.281 9.281 9.310 -0.029 RESID 458 (H): N 120.612 120.612 125.079 -4.467 RESID 458 (H): HA 4.827 4.827 4.705 0.122 RESID 458 (H): CA 55.127 55.127 56.979 -1.852 RESID 458 (H): CB 33.200 33.200 32.416 0.784 RESID 458 (H): H 8.883 8.883 9.069 -0.186 RESID 459 (L): N 128.382 128.382 120.186 8.196 RESID 459 (L): HA 5.262 5.262 4.869 0.393 RESID 459 (L): CA 53.173 53.173 53.333 -0.160 RESID 459 (L): CB 43.880 43.880 45.087 -1.207 RESID 459 (L): H 9.093 9.093 8.480 0.613 RESID 460 (S): N 112.154 112.154 115.728 -3.574 RESID 460 (S): HA 5.261 5.261 4.657 0.604 RESID 460 (S): CA 57.334 57.334 57.301 0.033 RESID 460 (S): CB 65.964 65.964 63.599 2.365 RESID 460 (S): H 8.927 8.927 8.638 0.289 RESID 461 (N): N 116.860 116.860 123.261 -6.401 RESID 461 (N): HA 4.381 4.381 4.623 -0.242 RESID 461 (N): CA 53.424 53.424 53.589 -0.165 RESID 461 (N): CB 38.181 38.181 39.203 -1.022 RESID 461 (N): H 8.408 8.408 8.472 -0.064 RESID 462 (I): N 117.706 117.706 122.082 -4.376 RESID 462 (I): HA 4.340 4.340 4.554 -0.214 RESID 462 (I): CA 58.677 58.677 57.969 0.708 RESID 462 (I): CB 38.264 38.264 39.332 -1.068 RESID 462 (I): H 7.856 7.856 8.111 -0.255 RESID 464 (P): HA 4.228 4.228 4.437 -0.209 RESID 464 (P): CA 64.305 64.305 64.484 -0.179 RESID 464 (P): CB 31.721 31.721 31.784 -0.063 RESID 465 (S): N 108.155 108.155 113.162 -5.007 RESID 465 (S): HA 4.122 4.122 4.519 -0.397 RESID 465 (S): CA 58.395 58.395 58.180 0.215 RESID 465 (S): CB 62.901 62.901 63.722 -0.821 RESID 465 (S): H 7.342 7.342 8.100 -0.758 RESID 466 (V): N 122.606 122.606 120.440 2.166 RESID 466 (V): HA 4.004 4.004 4.108 -0.104 RESID 466 (V): CA 62.816 62.816 61.939 0.877 RESID 466 (V): CB 32.613 32.613 34.479 -1.866 RESID 466 (V): H 7.291 7.291 7.159 0.132 RESID 467 (A): N 128.651 128.651 128.757 -0.106 RESID 467 (A): HA 4.765 4.765 4.565 0.200 RESID 467 (A): CA 49.998 49.998 51.579 -1.581 RESID 467 (A): CB 21.435 21.435 20.940 0.495 RESID 467 (A): H 8.832 8.832 7.755 1.077 RESID 468 (E): N 121.861 121.861 119.328 2.533 RESID 468 (E): HA 2.942 2.942 3.712 -0.770 RESID 468 (E): CA 59.835 59.835 59.322 0.513 RESID 468 (E): CB 28.137 28.137 29.152 -1.015 RESID 468 (E): H 9.085 9.085 8.807 0.278 RESID 469 (E): N 115.238 115.238 116.774 -1.536 RESID 469 (E): HA 3.636 3.636 4.151 -0.515 RESID 469 (E): CA 59.975 59.975 58.349 1.626 RESID 469 (E): CB 28.975 28.975 29.078 -0.103 RESID 469 (E): H 9.127 9.127 8.681 0.446 RESID 470 (D): N 116.539 116.539 119.655 -3.116 RESID 470 (D): HA 4.279 4.279 4.797 -0.518 RESID 470 (D): CA 57.178 57.178 55.436 1.742 RESID 470 (D): CB 41.111 41.111 44.080 -2.969 RESID 470 (D): H 6.845 6.845 8.122 -1.277 RESID 471 (L): N 118.706 118.706 122.501 -3.795 RESID 471 (L): HA 3.995 3.995 3.868 0.127 RESID 471 (L): CA 57.592 57.592 58.330 -0.738 RESID 471 (L): H 7.174 7.174 8.607 -1.433 RESID 472 (R): N 117.480 117.480 117.894 -0.414 RESID 472 (R): HA 3.602 3.602 4.429 -0.827 RESID 472 (R): CA 61.081 61.081 59.493 1.588 RESID 472 (R): CB 29.813 29.813 28.794 1.019 RESID 472 (R): H 8.427 8.427 8.211 0.216 RESID 473 (T): N 114.788 114.788 116.066 -1.278 RESID 473 (T): HA 3.762 3.762 3.999 -0.237 RESID 473 (T): CA 66.512 66.512 65.164 1.348 RESID 473 (T): CB 68.939 68.939 68.621 0.319 RESID 473 (T): H 7.781 7.781 7.552 0.229 RESID 474 (L): N 120.563 120.563 121.419 -0.856 RESID 474 (L): HA 3.768 3.768 3.998 -0.230 RESID 474 (L): CA 58.275 58.275 58.261 0.014 RESID 474 (L): CB 42.664 42.664 41.620 1.044 RESID 474 (L): H 7.467 7.467 7.706 -0.239 RESID 475 (F): N 114.134 114.134 118.048 -3.914 RESID 475 (F): HA 3.770 3.770 4.416 -0.646 RESID 475 (F): CA 61.618 61.618 58.999 2.619 RESID 475 (F): CB 38.122 38.122 38.152 -0.030 RESID 475 (F): H 7.983 7.983 8.703 -0.720 RESID 476 (A): N 125.602 125.602 119.823 5.779 RESID 476 (A): HA 4.301 4.301 3.466 0.835 RESID 476 (A): CA 54.154 54.154 52.622 1.532 RESID 476 (A): CB 18.030 18.030 18.352 -0.322 RESID 476 (A): H 8.591 8.591 7.472 1.119 RESID 477 (N): N 115.515 115.515 113.519 1.996 RESID 477 (N): HA 4.533 4.533 4.746 -0.213 RESID 477 (N): CA 54.536 54.536 53.445 1.091 RESID 477 (N): CB 37.899 37.899 39.943 -2.043 RESID 477 (N): H 7.942 7.942 7.618 0.324 RESID 478 (T): N 107.903 107.903 112.940 -5.037 RESID 478 (T): HA 4.315 4.315 4.372 -0.057 RESID 478 (T): CA 63.079 63.079 64.511 -1.432 RESID 478 (T): CB 71.023 71.023 69.883 1.140 RESID 478 (T): H 7.250 7.250 7.542 -0.292 RESID 479 (G): N 107.479 107.479 108.904 -1.425 RESID 479 (G): CA 44.851 44.851 45.006 -0.155 RESID 479 (G): H 7.945 7.945 7.901 0.044 RESID 480 (G): N 105.949 105.949 109.015 -3.066 RESID 480 (G): CA 43.583 43.583 44.330 -0.747 RESID 480 (G): H 6.830 6.830 7.702 -0.872 RESID 481 (T): N 115.776 115.776 113.181 2.595 RESID 481 (T): HA 4.343 4.343 4.848 -0.505 RESID 481 (T): CA 62.206 62.206 62.765 -0.559 RESID 481 (T): CB 70.754 70.754 69.091 1.663 RESID 481 (T): H 9.195 9.195 8.267 0.928 RESID 482 (V): N 124.673 124.673 121.881 2.792 RESID 482 (V): HA 4.118 4.118 4.273 -0.155 RESID 482 (V): CA 62.500 62.500 62.350 0.150 RESID 482 (V): CB 30.909 30.909 33.460 -2.551 RESID 482 (V): H 8.598 8.598 7.718 0.880 RESID 483 (K): N 127.687 127.687 119.753 7.934 RESID 483 (K): HA 4.153 4.153 3.864 0.289 RESID 483 (K): CA 55.958 55.958 57.050 -1.092 RESID 483 (K): CB 33.242 33.242 29.890 3.352 RESID 483 (K): H 9.126 9.126 7.988 1.138 RESID 484 (A): N 117.315 117.315 121.418 -4.103 RESID 484 (A): HA 4.422 4.422 4.121 0.301 RESID 484 (A): CA 52.026 52.026 52.850 -0.824 RESID 484 (A): CB 22.169 22.169 19.577 2.592 RESID 484 (A): H 7.659 7.659 7.517 0.142 RESID 485 (F): N 120.002 120.002 124.837 -4.835 RESID 485 (F): HA 4.735 4.735 5.571 -0.836 RESID 485 (F): CA 57.371 57.371 56.548 0.823 RESID 485 (F): CB 43.341 43.341 42.172 1.169 RESID 485 (F): H 8.343 8.343 8.391 -0.048 RESID 486 (K): N 126.958 126.958 127.815 -0.857 RESID 486 (K): HA 4.146 4.146 4.459 -0.313 RESID 486 (K): CA 56.021 56.021 54.364 1.657 RESID 486 (K): CB 36.627 36.627 35.453 1.174 RESID 486 (K): H 7.970 7.970 8.668 -0.698 RESID 487 (F): N 125.035 125.035 119.985 5.050 RESID 487 (F): HA 4.473 4.473 4.995 -0.522 RESID 487 (F): CA 59.255 59.255 54.169 5.086 RESID 487 (F): CB 40.457 40.457 40.565 -0.108 RESID 487 (F): H 8.775 8.775 7.492 1.283 RESID 492 (K): N 114.927 114.927 120.252 -5.325 RESID 492 (K): CB 32.956 32.956 30.712 2.244 RESID 492 (K): H 8.096 8.096 8.638 -0.542 RESID 493 (M): N 112.539 112.539 113.949 -1.410 RESID 493 (M): HA 5.230 5.230 4.676 0.554 RESID 493 (M): CA 53.413 53.413 54.442 -1.029 RESID 493 (M): CB 32.195 32.195 36.580 -4.385 RESID 493 (M): H 7.738 7.738 7.222 0.516 RESID 494 (A): N 119.907 119.907 120.164 -0.257 RESID 494 (A): CB 24.557 24.557 22.319 2.238 RESID 494 (A): H 8.758 8.758 8.537 0.221 RESID 495 (L): N 118.547 118.547 115.964 2.583 RESID 495 (L): HA 4.430 4.430 5.211 -0.781 RESID 495 (L): CA 55.205 55.205 53.702 1.503 RESID 495 (L): CB 45.542 45.542 45.585 -0.043 RESID 495 (L): H 8.263 8.263 8.320 -0.057 RESID 496 (L): N 120.496 120.496 119.553 0.943 RESID 496 (L): HA 5.089 5.089 5.415 -0.326 RESID 496 (L): CA 52.949 52.949 53.808 -0.859 RESID 496 (L): CB 45.607 45.607 46.021 -0.414 RESID 496 (L): H 8.391 8.391 8.985 -0.594 RESID 497 (Q): N 127.280 127.280 120.743 6.537 RESID 497 (Q): HA 5.087 5.087 5.011 0.076 RESID 497 (Q): CA 54.147 54.147 54.517 -0.371 RESID 497 (Q): CB 32.584 32.584 31.797 0.787 RESID 497 (Q): H 8.728 8.728 8.406 0.322 RESID 498 (M): N 124.717 124.717 124.248 0.469 RESID 498 (M): HA 5.665 5.665 4.588 1.077 RESID 498 (M): CA 52.930 52.930 54.150 -1.220 RESID 498 (M): CB 31.133 31.133 34.130 -2.997 RESID 498 (M): H 8.678 8.678 8.312 0.366 RESID 499 (A): N 118.759 118.759 124.016 -5.257 RESID 499 (A): HA 3.912 3.912 4.279 -0.367 RESID 499 (A): CA 55.801 55.801 53.797 2.004 RESID 499 (A): CB 19.594 19.594 19.262 0.332 RESID 499 (A): H 8.139 8.139 8.649 -0.510 RESID 500 (T): N 99.768 99.768 108.538 -8.770 RESID 500 (T): HA 4.722 4.722 4.432 0.290 RESID 500 (T): CA 58.087 58.087 60.632 -2.545 RESID 500 (T): H 6.939 6.939 7.321 -0.382 RESID 501 (V): N 121.001 121.001 124.234 -3.233 RESID 501 (V): HA 3.372 3.372 3.956 -0.584 RESID 501 (V): CA 66.115 66.115 66.013 0.102 RESID 501 (V): CB 31.556 31.556 32.083 -0.527 RESID 501 (V): H 8.712 8.712 8.650 0.062 RESID 502 (E): N 118.994 118.994 119.702 -0.708 RESID 502 (E): HA 3.891 3.891 4.181 -0.290 RESID 502 (E): CA 61.141 61.141 59.471 1.670 RESID 502 (E): CB 29.023 29.023 28.767 0.256 RESID 502 (E): H 8.602 8.602 8.206 0.396 RESID 503 (E): N 118.481 118.481 119.217 -0.736 RESID 503 (E): HA 3.936 3.936 4.233 -0.297 RESID 503 (E): CA 58.747 58.747 58.727 0.020 RESID 503 (E): CB 28.055 28.055 28.767 -0.712 RESID 503 (E): H 7.921 7.921 8.776 -0.855 RESID 504 (A): N 124.527 124.527 124.348 0.179 RESID 504 (A): HA 4.186 4.186 4.167 0.019 RESID 504 (A): CA 55.880 55.880 55.580 0.300 RESID 504 (A): CB 19.569 19.569 18.540 1.029 RESID 504 (A): H 7.828 7.828 8.281 -0.453 RESID 505 (I): N 117.570 117.570 119.925 -2.355 RESID 505 (I): HA 3.593 3.593 4.010 -0.416 RESID 505 (I): CA 66.680 66.680 65.025 1.655 RESID 505 (I): CB 38.715 38.715 38.170 0.545 RESID 505 (I): H 8.648 8.648 8.595 0.053 RESID 506 (Q): N 115.758 115.758 119.803 -4.045 RESID 506 (Q): HA 3.696 3.696 4.213 -0.517 RESID 506 (Q): CA 58.302 58.302 58.519 -0.217 RESID 506 (Q): CB 28.270 28.270 27.824 0.446 RESID 506 (Q): H 7.389 7.389 8.396 -1.007 RESID 507 (A): N 117.991 117.991 123.871 -5.880 RESID 507 (A): HA 3.925 3.925 4.152 -0.227 RESID 507 (A): CA 55.336 55.336 55.458 -0.122 RESID 507 (A): CB 18.673 18.673 18.715 -0.042 RESID 507 (A): H 8.046 8.046 8.395 -0.349 RESID 508 (L): N 119.278 119.278 117.593 1.685 RESID 508 (L): HA 3.592 3.592 4.162 -0.570 RESID 508 (L): CA 60.597 60.597 57.652 2.945 RESID 508 (L): CB 42.028 42.028 40.614 1.414 RESID 508 (L): H 8.303 8.303 8.445 -0.142 RESID 509 (I): N 116.682 116.682 121.498 -4.816 RESID 509 (I): HA 3.397 3.397 3.715 -0.318 RESID 509 (I): CA 66.254 66.254 66.099 0.155 RESID 509 (I): CB 38.282 38.282 37.868 0.414 RESID 509 (I): H 7.923 7.923 8.119 -0.196 RESID 510 (D): N 116.726 116.726 120.019 -3.293 RESID 510 (D): HA 4.517 4.517 4.538 -0.021 RESID 510 (D): CA 57.409 57.409 56.980 0.429 RESID 510 (D): CB 41.673 41.673 41.528 0.145 RESID 510 (D): H 7.985 7.985 8.270 -0.285 RESID 511 (L): N 115.930 115.930 117.880 -1.950 RESID 511 (L): HA 4.516 4.516 4.645 -0.129 RESID 511 (L): CA 54.594 54.594 54.758 -0.164 RESID 511 (L): CB 42.305 42.305 41.861 0.444 RESID 511 (L): H 8.486 8.486 8.099 0.387 RESID 512 (H): N 120.091 120.091 120.079 0.012 RESID 512 (H): HA 4.333 4.333 4.114 0.219 RESID 512 (H): CA 60.213 60.213 59.541 0.672 RESID 512 (H): CB 30.717 30.717 29.898 0.819 RESID 512 (H): H 8.426 8.426 7.918 0.508 RESID 513 (N): N 123.067 123.067 113.899 9.168 RESID 513 (N): HA 4.058 4.058 3.971 0.087 RESID 513 (N): CA 55.184 55.184 52.441 2.743 RESID 513 (N): CB 39.154 39.154 39.232 -0.078 RESID 513 (N): H 8.513 8.513 8.041 0.472 RESID 514 (Y): N 122.626 122.626 121.475 1.151 RESID 514 (Y): HA 3.901 3.901 4.624 -0.723 RESID 514 (Y): CA 60.423 60.423 57.539 2.884 RESID 514 (Y): CB 40.096 40.096 38.818 1.278 RESID 514 (Y): H 8.179 8.179 7.867 0.312 RESID 515 (N): N 124.311 124.311 120.252 4.059 RESID 515 (N): HA 3.976 3.976 4.691 -0.715 RESID 515 (N): CA 53.133 53.133 53.320 -0.187 RESID 515 (N): CB 36.664 36.664 40.036 -3.372 RESID 515 (N): H 7.942 7.942 8.650 -0.708 RESID 516 (L): N 126.151 126.151 119.285 6.866 RESID 516 (L): HA 4.292 4.292 4.015 0.277 RESID 516 (L): CA 54.941 54.941 55.582 -0.641 RESID 516 (L): CB 42.681 42.681 39.131 3.550 RESID 516 (L): H 8.227 8.227 8.598 -0.371 RESID 517 (G): N 106.864 106.864 104.488 2.376 RESID 517 (G): CA 44.123 44.123 44.461 -0.338 RESID 517 (G): H 7.724 7.724 7.624 0.100 RESID 518 (E): N 116.706 116.706 119.765 -3.059 RESID 518 (E): HA 3.790 3.790 4.129 -0.339 RESID 518 (E): CA 57.430 57.430 58.325 -0.895 RESID 518 (E): CB 27.806 27.806 29.098 -1.292 RESID 518 (E): H 8.788 8.788 8.855 -0.067 RESID 519 (N): N 112.693 112.693 114.191 -1.498 RESID 519 (N): HA 4.070 4.070 4.829 -0.759 RESID 519 (N): CA 54.406 54.406 52.849 1.557 RESID 519 (N): CB 37.807 37.807 40.246 -2.439 RESID 519 (N): H 8.747 8.747 7.912 0.835 RESID 520 (H): N 117.678 117.678 117.059 0.619 RESID 520 (H): HA 4.512 4.512 4.015 0.497 RESID 520 (H): CA 55.764 55.764 56.328 -0.564 RESID 520 (H): CB 28.746 28.746 26.704 2.042 RESID 520 (H): H 7.777 7.777 7.957 -0.180 RESID 521 (H): N 120.985 120.985 109.867 11.118 RESID 521 (H): HA 4.838 4.838 4.069 0.769 RESID 521 (H): CA 54.557 54.557 55.758 -1.201 RESID 521 (H): CB 28.853 28.853 27.608 1.245 RESID 521 (H): H 8.348 8.348 8.246 0.102 RESID 522 (L): HA 4.215 4.215 3.679 0.536 RESID 522 (L): CA 55.175 55.175 57.591 -2.416 RESID 522 (L): CB 43.513 43.513 42.401 1.112 RESID 523 (R): N 125.142 125.142 112.014 13.128 RESID 523 (R): HA 5.185 5.185 4.083 1.102 RESID 523 (R): CA 54.569 54.569 54.458 0.111 RESID 523 (R): CB 31.066 31.066 32.133 -1.067 RESID 523 (R): H 8.390 8.390 7.853 0.537 RESID 524 (V): N 126.763 126.763 120.227 6.536 RESID 524 (V): HA 4.959 4.959 5.095 -0.136 RESID 524 (V): CA 61.518 61.518 60.550 0.968 RESID 524 (V): CB 34.226 34.226 34.289 -0.063 RESID 524 (V): H 10.635 10.635 8.074 2.561 RESID 525 (S): N 121.217 121.217 117.556 3.661 RESID 525 (S): HA 4.280 4.280 4.362 -0.082 RESID 525 (S): CA 56.945 56.945 56.139 0.806 RESID 525 (S): CB 65.588 65.588 65.074 0.514 RESID 525 (S): H 8.981 8.981 8.979 0.002 RESID 526 (F): N 118.805 118.805 119.578 -0.773 RESID 526 (F): HA 4.909 4.909 5.020 -0.111 RESID 526 (F): CA 58.345 58.345 59.161 -0.816 RESID 526 (F): CB 39.681 39.681 39.928 -0.247 RESID 526 (F): H 7.861 7.861 8.240 -0.379 RESID 527 (S): N 111.583 111.583 114.928 -3.345 RESID 527 (S): HA 4.308 4.308 4.716 -0.408 RESID 527 (S): CA 56.622 56.622 56.324 0.298 RESID 527 (S): CB 64.804 64.804 64.741 0.063 RESID 527 (S): H 8.308 8.308 8.492 -0.183 RESID 528 (K): N 125.762 125.762 122.054 3.708 RESID 528 (K): HA 3.935 3.935 4.265 -0.330 RESID 528 (K): CA 56.234 56.234 57.166 -0.932 RESID 528 (K): CB 32.598 32.598 32.640 -0.042 RESID 528 (K): H 7.676 7.676 8.456 -0.780 RESID 529 (S): N 115.630 115.630 115.614 0.016 RESID 529 (S): HA 4.356 4.356 4.447 -0.091 RESID 529 (S): CA 58.359 58.359 58.876 -0.517 RESID 529 (S): CB 64.509 64.509 63.600 0.909 RESID 529 (S): H 8.056 8.056 7.696 0.360 RESID 530 (T): N 113.182 113.182 111.902 1.280 RESID 530 (T): HA 4.338 4.338 4.730 -0.392 RESID 530 (T): CA 60.579 60.579 60.929 -0.350 RESID 530 (T): CB 70.753 70.753 71.121 -0.368 RESID 530 (T): H 7.895 7.895 8.177 -0.282 N HA C CA CB H RESID 333 (S): 1.633 0.221 ----- -2.980 0.810 -0.553 RESID 334 (A): 3.911 -0.233 ----- 0.249 -0.945 0.811 RESID 335 (G): 1.795 ----- ----- 0.401 ----- 0.476 RESID 336 (G): -2.388 ----- ----- 0.227 ----- -0.480 RESID 337 (N): 0.547 -0.042 ----- 0.441 -2.929 -0.326 RESID 338 (T): -2.156 -0.155 ----- -0.980 1.456 -0.541 RESID 339 (V): 9.228 ----- ----- ----- -3.182 1.061 RESID 340 (L): 3.960 0.107 ----- -1.951 -0.868 0.519 RESID 341 (L): -5.108 0.356 ----- -0.142 -1.083 0.182 RESID 342 (V): 10.744 0.175 ----- -0.364 -1.786 0.790 RESID 343 (S): 1.792 0.515 ----- 1.609 1.218 0.580 RESID 344 (N): -2.536 -0.043 ----- 0.669 1.347 -0.675 RESID 345 (L): -4.780 -0.178 ----- -0.774 -0.117 0.571 RESID 346 (N): -0.689 -0.321 ----- -0.611 -0.601 -0.026 RESID 347 (E): 9.375 -0.071 ----- 1.198 0.907 0.457 RESID 348 (E): -0.211 -0.307 ----- 0.827 -0.546 -0.835 RESID 349 (M): -1.615 -0.214 ----- -1.562 -0.536 -1.164 RESID 350 (V): -6.378 -0.191 ----- 1.187 2.062 0.035 RESID 351 (T): -6.232 0.464 ----- -5.164 ----- -0.916 RESID 352 (P): ----- -0.451 ----- 4.614 ----- ----- RESID 353 (Q): -3.658 -0.243 ----- -0.164 -0.003 -0.623 RESID 354 (S): 0.202 0.173 ----- -0.892 0.197 -0.237 RESID 355 (L): -0.428 -0.069 ----- -0.433 0.493 -0.419 RESID 356 (F): -1.001 -0.754 ----- 1.865 -0.487 0.618 RESID 357 (T): -1.237 -0.522 ----- 1.464 0.004 -0.213 RESID 358 (L): -5.592 -0.066 ----- -0.029 1.403 -0.210 RESID 359 (F): 0.010 -0.571 ----- 1.256 -0.918 0.277 RESID 360 (G): 0.069 ----- ----- -0.439 ----- -0.542 RESID 361 (V): -2.779 -1.102 ----- 0.560 0.187 -0.904 RESID 362 (Y): -6.220 -0.233 ----- -0.521 2.604 -1.028 RESID 363 (G): -1.026 ----- ----- -0.455 ----- 0.339 RESID 364 (D): -2.233 0.564 ----- -2.033 ----- 0.018 RESID 366 (Q): 0.618 -0.301 ----- -1.247 -1.980 0.460 RESID 367 (R): -2.860 0.830 ----- 0.228 0.617 -0.650 RESID 368 (V): 1.746 0.122 ----- 0.660 1.039 0.041 RESID 369 (K): 4.378 0.240 ----- -0.931 ----- 0.227 RESID 370 (I): 7.077 -0.299 ----- 2.658 -4.741 0.041 RESID 371 (L): 3.222 -0.832 ----- 0.931 ----- -0.954 RESID 376 (D): -7.370 -0.738 ----- -1.358 -0.381 -0.767 RESID 377 (S): -2.400 0.603 ----- 0.441 1.016 -0.402 RESID 378 (A): -1.052 0.422 ----- -1.218 2.196 0.378 RESID 379 (L): -1.527 0.356 ----- -1.998 -2.357 0.431 RESID 380 (I): -3.810 0.007 ----- 0.147 -1.566 -0.006 RESID 381 (Q): 5.134 0.179 ----- -0.246 -0.457 -0.066 RESID 382 (M): 4.044 0.397 ----- -0.290 -3.932 0.194 RESID 383 (A): -3.530 -0.261 ----- 2.584 0.660 -1.091 RESID 384 (D): -8.850 0.165 ----- -1.967 3.115 -1.157 RESID 385 (G): 0.349 ----- ----- 0.538 ----- 0.180 RESID 386 (N): 8.356 -0.377 ----- 2.620 -1.845 0.396 RESID 387 (Q): 2.400 -0.580 ----- 1.744 ----- 0.347 RESID 388 (S): -5.842 -0.061 ----- 0.158 -1.289 -0.964 RESID 389 (Q): 0.789 -0.451 ----- 0.646 0.535 -1.431 RESID 390 (L): -3.170 -0.481 ----- 0.904 1.814 0.268 RESID 391 (A): -3.719 -0.618 ----- -0.109 -0.014 -0.256 RESID 392 (M): -3.958 -0.478 ----- 0.562 0.369 -0.218 RESID 393 (N): -1.410 -0.325 ----- 0.003 -0.682 -0.135 RESID 394 (H): -2.224 -0.000 ----- -0.794 0.985 -0.864 RESID 395 (L): -2.706 -0.042 ----- 0.382 -0.141 -0.061 RESID 396 (N): -5.603 -0.580 ----- 1.852 0.451 -0.738 RESID 397 (G): 8.270 ----- ----- 0.583 ----- 0.610 RESID 398 (Q): -1.903 -0.046 ----- -0.896 -1.876 -0.780 RESID 399 (K): -0.280 0.618 ----- -1.901 2.909 0.446 RESID 400 (M): 6.895 -0.129 ----- -1.547 2.231 0.067 RESID 401 (Y): 12.253 -0.267 ----- -0.273 -4.714 2.461 RESID 402 (G): -4.986 ----- ----- 0.373 ----- 0.505 RESID 403 (K): 1.509 -0.098 ----- -0.594 0.263 -0.095 RESID 404 (I): -1.466 -0.047 ----- -0.149 -0.429 -0.673 RESID 405 (I): 4.948 ----- ----- ----- 2.911 1.235 RESID 406 (R): -2.300 0.529 ----- -2.709 0.421 0.229 RESID 407 (V): -1.427 0.049 ----- 0.064 -2.071 0.716 RESID 408 (T): 4.240 0.067 ----- -0.240 0.080 0.078 RESID 409 (L): -1.410 0.122 ----- -0.002 0.701 -0.444 RESID 410 (S): -1.595 0.071 ----- -1.502 1.103 -0.192 RESID 414 (T): -3.243 0.048 ----- -2.807 1.267 -0.233 RESID 415 (V): 1.974 -0.524 ----- 1.187 -2.299 0.266 RESID 416 (Q): 6.763 -0.248 ----- -0.369 0.702 -0.068 RESID 417 (L): 3.705 0.334 ----- -2.459 0.524 0.152 RESID 418 (P): ----- -0.044 ----- -0.539 -0.194 ----- RESID 419 (R): 0.279 -0.168 ----- 0.946 -0.138 0.416 RESID 420 (E): 1.092 -0.090 ----- -0.894 -0.005 -0.317 RESID 421 (G): 4.717 ----- ----- 0.707 ----- 0.313 RESID 422 (L): -0.866 -0.785 ----- 0.894 0.271 -0.233 RESID 423 (D): 0.756 0.201 ----- -1.794 0.607 -0.314 RESID 424 (D): 5.708 0.090 ----- -0.929 0.537 -0.441 RESID 425 (Q): 0.454 -0.457 ----- -0.343 -4.324 0.163 RESID 426 (G): -1.514 ----- ----- -0.244 ----- -0.196 RESID 427 (L): -0.820 -0.213 ----- -0.078 2.035 -0.295 RESID 428 (T): 3.861 0.734 ----- -0.103 -1.412 0.583 RESID 429 (K): 1.571 -0.109 ----- -1.179 3.010 0.135 RESID 430 (D): -1.666 0.167 ----- 0.518 3.257 -0.524 RESID 431 (F): 4.178 0.225 ----- 1.095 3.735 0.780 RESID 432 (G): -0.764 ----- ----- 0.681 ----- 0.160 RESID 433 (N): -1.591 0.246 ----- -0.500 -0.669 1.050 RESID 434 (S): 0.251 -0.184 ----- -2.768 1.992 -1.092 RESID 435 (P): ----- 0.080 ----- -0.929 ----- ----- RESID 436 (L): 5.241 -0.983 ----- 0.677 -0.936 0.500 RESID 437 (H): 1.507 -0.659 ----- 0.453 -2.230 -0.680 RESID 438 (R): 2.927 ----- ----- ----- ----- 0.719 RESID 439 (F): -1.563 -0.079 ----- -0.376 -1.019 1.488 RESID 443 (G): 1.410 ----- ----- -0.066 ----- 0.026 RESID 449 (N): 3.633 ----- ----- ----- ----- 0.751 RESID 450 (I): 9.994 -0.989 ----- 0.922 -3.322 0.474 RESID 451 (F): 6.333 ----- ----- ----- -1.552 -0.222 RESID 453 (P): ----- -1.117 ----- 0.329 ----- ----- RESID 454 (S): -0.098 -0.079 ----- -2.054 0.488 -0.921 RESID 455 (A): -3.106 -0.395 ----- -0.068 -1.449 -0.250 RESID 456 (T): -2.683 -0.555 ----- 0.372 -2.457 0.477 RESID 457 (L): 2.632 0.215 ----- -2.145 1.529 -0.029 RESID 458 (H): -4.467 0.122 ----- -1.852 0.784 -0.186 RESID 459 (L): 8.196 0.393 ----- -0.160 -1.207 0.613 RESID 460 (S): -3.574 0.604 ----- 0.033 2.365 0.289 RESID 461 (N): -6.401 -0.242 ----- -0.165 -1.022 -0.064 RESID 462 (I): -4.376 -0.214 ----- 0.708 -1.068 -0.255 RESID 464 (P): ----- -0.209 ----- -0.179 -0.063 ----- RESID 465 (S): -5.007 -0.397 ----- 0.215 -0.821 -0.758 RESID 466 (V): 2.166 -0.104 ----- 0.877 -1.866 0.132 RESID 467 (A): -0.106 0.200 ----- -1.581 0.495 1.077 RESID 468 (E): 2.533 -0.770 ----- 0.513 -1.015 0.278 RESID 469 (E): -1.536 -0.515 ----- 1.626 -0.103 0.446 RESID 470 (D): -3.116 -0.518 ----- 1.742 -2.969 -1.277 RESID 471 (L): -3.795 0.127 ----- -0.738 ----- -1.433 RESID 472 (R): -0.414 -0.827 ----- 1.588 1.019 0.216 RESID 473 (T): -1.278 -0.237 ----- 1.348 0.319 0.229 RESID 474 (L): -0.856 -0.230 ----- 0.014 1.044 -0.239 RESID 475 (F): -3.914 -0.646 ----- 2.619 -0.030 -0.720 RESID 476 (A): 5.779 0.835 ----- 1.532 -0.322 1.119 RESID 477 (N): 1.996 -0.213 ----- 1.091 -2.043 0.324 RESID 478 (T): -5.037 -0.057 ----- -1.432 1.140 -0.292 RESID 479 (G): -1.425 ----- ----- -0.155 ----- 0.044 RESID 480 (G): -3.066 ----- ----- -0.747 ----- -0.872 RESID 481 (T): 2.595 -0.505 ----- -0.559 1.663 0.928 RESID 482 (V): 2.792 -0.155 ----- 0.150 -2.551 0.880 RESID 483 (K): 7.934 0.289 ----- -1.092 3.352 1.138 RESID 484 (A): -4.103 0.301 ----- -0.824 2.592 0.142 RESID 485 (F): -4.835 -0.836 ----- 0.823 1.169 -0.048 RESID 486 (K): -0.857 -0.313 ----- 1.657 1.174 -0.698 RESID 487 (F): 5.050 -0.522 ----- 5.086 -0.108 1.283 RESID 492 (K): -5.325 ----- ----- ----- 2.244 -0.542 RESID 493 (M): -1.410 0.554 ----- -1.029 -4.385 0.516 RESID 494 (A): -0.257 ----- ----- ----- 2.238 0.221 RESID 495 (L): 2.583 -0.781 ----- 1.503 -0.043 -0.057 RESID 496 (L): 0.943 -0.326 ----- -0.859 -0.414 -0.594 RESID 497 (Q): 6.537 0.076 ----- -0.371 0.787 0.322 RESID 498 (M): 0.469 1.077 ----- -1.220 -2.997 0.366 RESID 499 (A): -5.257 -0.367 ----- 2.004 0.332 -0.510 RESID 500 (T): -8.770 0.290 ----- -2.545 ----- -0.382 RESID 501 (V): -3.233 -0.584 ----- 0.102 -0.527 0.062 RESID 502 (E): -0.708 -0.290 ----- 1.670 0.256 0.396 RESID 503 (E): -0.736 -0.297 ----- 0.020 -0.712 -0.855 RESID 504 (A): 0.179 0.019 ----- 0.300 1.029 -0.453 RESID 505 (I): -2.355 -0.416 ----- 1.655 0.545 0.053 RESID 506 (Q): -4.045 -0.517 ----- -0.217 0.446 -1.007 RESID 507 (A): -5.880 -0.227 ----- -0.122 -0.042 -0.349 RESID 508 (L): 1.685 -0.570 ----- 2.945 1.414 -0.142 RESID 509 (I): -4.816 -0.318 ----- 0.155 0.414 -0.196 RESID 510 (D): -3.293 -0.021 ----- 0.429 0.145 -0.285 RESID 511 (L): -1.950 -0.129 ----- -0.164 0.444 0.387 RESID 512 (H): 0.012 0.219 ----- 0.672 0.819 0.508 RESID 513 (N): 9.168 0.087 ----- 2.743 -0.078 0.472 RESID 514 (Y): 1.151 -0.723 ----- 2.884 1.278 0.312 RESID 515 (N): 4.059 -0.715 ----- -0.187 -3.372 -0.708 RESID 516 (L): 6.866 0.277 ----- -0.641 3.550 -0.371 RESID 517 (G): 2.376 ----- ----- -0.338 ----- 0.100 RESID 518 (E): -3.059 -0.339 ----- -0.895 -1.292 -0.067 RESID 519 (N): -1.498 -0.759 ----- 1.557 -2.439 0.835 RESID 520 (H): 0.619 0.497 ----- -0.564 2.042 -0.180 RESID 521 (H): 11.118 0.769 ----- -1.201 1.245 0.102 RESID 522 (L): ----- 0.536 ----- -2.416 1.112 ----- RESID 523 (R): 13.128 1.102 ----- 0.111 -1.067 0.537 RESID 524 (V): 6.536 -0.136 ----- 0.968 -0.063 2.561 RESID 525 (S): 3.661 -0.082 ----- 0.806 0.514 0.002 RESID 526 (F): -0.773 -0.111 ----- -0.816 -0.247 -0.379 RESID 527 (S): -3.345 -0.408 ----- 0.298 0.063 -0.183 RESID 528 (K): 3.708 -0.330 ----- -0.932 -0.042 -0.780 RESID 529 (S): 0.016 -0.091 ----- -0.517 0.909 0.360 RESID 530 (T): 1.280 -0.392 ----- -0.350 -0.368 -0.282 DATA CS_STAT_INFO N RMS: 4.279 ppm Count: 171 Average Difference: -0.246 +/- 4.285 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 184 Average Difference: 0.112 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.384 ppm Count: 170 Average Difference: -0.021 +/- 1.388 ppm DATA CS_STAT_INFO CB RMS: 1.696 ppm Count: 151 Average Difference: 0.031 +/- 1.701 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 171 Average Difference: 0.003 +/- 0.643 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 332 (V): N 118.436 118.436 115.672 2.764 RESID 332 (V): HA 4.090 4.090 4.507 -0.417 RESID 332 (V): CA 62.221 62.221 59.539 2.682 RESID 332 (V): CB 32.555 32.555 34.683 -2.128 RESID 332 (V): H 8.152 8.152 7.313 0.839 RESID 333 (S): N 118.633 118.633 117.328 1.305 RESID 333 (S): HA 4.393 4.393 4.345 0.048 RESID 333 (S): CA 57.748 57.748 59.930 -2.182 RESID 333 (S): CB 63.948 63.948 63.078 0.870 RESID 333 (S): H 8.330 8.330 8.403 -0.073 RESID 334 (A): N 125.671 125.671 120.749 4.922 RESID 334 (A): HA 4.280 4.280 4.529 -0.249 RESID 334 (A): CA 52.671 52.671 52.440 0.231 RESID 334 (A): CB 19.334 19.334 20.077 -0.743 RESID 334 (A): H 8.302 8.302 7.832 0.470 RESID 335 (G): N 106.835 106.835 104.949 1.886 RESID 335 (G): CA 45.204 45.204 44.850 0.354 RESID 335 (G): H 8.216 8.216 8.272 -0.056 RESID 336 (G): N 107.412 107.412 108.472 -1.060 RESID 336 (G): CA 45.221 45.221 44.998 0.223 RESID 336 (G): H 8.117 8.117 7.749 0.368 RESID 337 (N): N 116.088 116.088 119.185 -3.097 RESID 337 (N): HA 4.771 4.771 4.854 -0.083 RESID 337 (N): CA 53.610 53.610 53.310 0.300 RESID 337 (N): CB 37.748 37.748 41.244 -3.496 RESID 337 (N): H 8.468 8.468 9.271 -0.803 RESID 338 (T): N 107.842 107.842 111.095 -3.253 RESID 338 (T): HA 3.999 3.999 4.033 -0.034 RESID 338 (T): CA 62.393 62.393 63.679 -1.286 RESID 338 (T): CB 69.303 69.303 67.768 1.535 RESID 338 (T): H 8.064 8.064 8.100 -0.036 RESID 339 (V): N 121.584 121.584 112.674 8.910 RESID 339 (V): CB 32.196 32.196 35.813 -3.617 RESID 339 (V): H 8.432 8.432 7.439 0.993 RESID 340 (L): N 127.153 127.153 124.166 2.987 RESID 340 (L): HA 4.776 4.776 4.687 0.089 RESID 340 (L): CA 52.754 52.754 54.272 -1.518 RESID 340 (L): CB 44.527 44.527 45.192 -0.665 RESID 340 (L): H 9.169 9.169 8.586 0.583 RESID 341 (L): N 122.293 122.293 127.880 -5.587 RESID 341 (L): HA 5.043 5.043 4.900 0.143 RESID 341 (L): CA 53.937 53.937 53.862 0.075 RESID 341 (L): CB 43.440 43.440 44.809 -1.369 RESID 341 (L): H 9.002 9.002 8.783 0.219 RESID 342 (V): N 128.575 128.575 118.641 9.934 RESID 342 (V): HA 5.284 5.284 5.139 0.145 RESID 342 (V): CA 59.533 59.533 59.831 -0.298 RESID 342 (V): CB 33.631 33.631 35.268 -1.637 RESID 342 (V): H 9.443 9.443 8.698 0.745 RESID 343 (S): N 119.193 119.193 117.077 2.116 RESID 343 (S): HA 5.434 5.434 4.912 0.522 RESID 343 (S): CA 57.054 57.054 56.109 0.945 RESID 343 (S): CB 66.320 66.320 65.931 0.388 RESID 343 (S): H 9.365 9.365 8.865 0.500 RESID 344 (N): N 116.394 116.394 118.617 -2.223 RESID 344 (N): HA 4.331 4.331 4.376 -0.045 RESID 344 (N): CA 54.458 54.458 53.779 0.679 RESID 344 (N): CB 39.089 39.089 37.888 1.202 RESID 344 (N): H 8.072 8.072 8.708 -0.636 RESID 345 (L): N 111.879 111.879 116.260 -4.381 RESID 345 (L): HA 4.143 4.143 4.281 -0.138 RESID 345 (L): CA 53.770 53.770 54.727 -0.957 RESID 345 (L): CB 42.368 42.368 42.516 -0.148 RESID 345 (L): H 8.658 8.658 8.138 0.520 RESID 346 (N): N 115.665 115.665 116.437 -0.772 RESID 346 (N): HA 4.413 4.413 4.720 -0.307 RESID 346 (N): CA 52.409 52.409 53.058 -0.649 RESID 346 (N): CB 38.190 38.190 38.791 -0.601 RESID 346 (N): H 8.315 8.315 8.341 -0.026 RESID 347 (E): N 126.441 126.441 117.068 9.373 RESID 347 (E): HA 3.837 3.837 3.918 -0.081 RESID 347 (E): CA 58.990 58.990 57.771 1.219 RESID 347 (E): CB 29.510 29.510 28.410 1.100 RESID 347 (E): H 9.104 9.104 8.821 0.283 RESID 348 (E): N 114.766 114.766 115.017 -0.251 RESID 348 (E): HA 4.130 4.130 4.378 -0.248 RESID 348 (E): CA 57.573 57.573 56.507 1.066 RESID 348 (E): CB 30.426 30.426 31.202 -0.776 RESID 348 (E): H 7.785 7.785 8.667 -0.882 RESID 349 (M): N 112.793 112.793 114.601 -1.808 RESID 349 (M): HA 4.384 4.384 4.581 -0.197 RESID 349 (M): CA 54.717 54.717 56.288 -1.571 RESID 349 (M): CB 34.761 34.761 35.089 -0.328 RESID 349 (M): H 6.924 6.924 8.099 -1.175 RESID 350 (V): N 116.816 116.816 123.481 -6.665 RESID 350 (V): HA 3.835 3.835 4.078 -0.243 RESID 350 (V): CA 64.331 64.331 63.275 1.056 RESID 350 (V): CB 31.894 31.894 29.152 2.742 RESID 350 (V): H 7.763 7.763 7.802 -0.039 RESID 351 (T): N 112.273 112.273 118.737 -6.464 RESID 351 (T): HA 4.876 4.876 4.418 0.458 RESID 351 (T): CA 58.264 58.264 63.339 -5.075 RESID 351 (T): H 7.292 7.292 8.108 -0.817 RESID 352 (P): HA 4.189 4.189 4.637 -0.448 RESID 352 (P): CA 66.940 66.940 62.258 4.682 RESID 353 (Q): N 114.210 114.210 117.941 -3.731 RESID 353 (Q): HA 4.033 4.033 4.258 -0.225 RESID 353 (Q): CA 59.273 59.273 59.414 -0.142 RESID 353 (Q): CB 27.519 27.519 27.422 0.097 RESID 353 (Q): H 8.345 8.345 8.960 -0.615 RESID 354 (S): N 115.284 115.284 115.128 0.156 RESID 354 (S): HA 4.414 4.414 4.418 -0.004 RESID 354 (S): CA 60.544 60.544 61.373 -0.829 RESID 354 (S): CB 63.176 63.176 62.965 0.211 RESID 354 (S): H 8.188 8.188 8.426 -0.238 RESID 355 (L): N 120.373 120.373 120.944 -0.571 RESID 355 (L): HA 4.199 4.199 4.237 -0.038 RESID 355 (L): CA 57.690 57.690 58.136 -0.446 RESID 355 (L): CB 41.912 41.912 41.442 0.470 RESID 355 (L): H 7.207 7.207 7.561 -0.354 RESID 356 (F): N 119.330 119.330 119.736 -0.406 RESID 356 (F): HA 3.654 3.654 4.324 -0.670 RESID 356 (F): CA 61.539 61.539 60.510 1.029 RESID 356 (F): CB 38.299 38.299 39.139 -0.840 RESID 356 (F): H 8.386 8.386 7.778 0.608 RESID 357 (T): N 114.690 114.690 116.042 -1.352 RESID 357 (T): HA 3.460 3.460 3.844 -0.384 RESID 357 (T): CA 66.041 66.041 64.493 1.548 RESID 357 (T): CB 68.582 68.582 68.287 0.295 RESID 357 (T): H 8.409 8.409 8.662 -0.253 RESID 358 (L): N 118.626 118.626 124.287 -5.661 RESID 358 (L): HA 3.920 3.920 3.956 -0.036 RESID 358 (L): CA 58.493 58.493 58.412 0.081 RESID 358 (L): CB 42.853 42.853 41.267 1.586 RESID 358 (L): H 7.857 7.857 7.894 -0.037 RESID 359 (F): N 113.525 113.525 113.496 0.029 RESID 359 (F): HA 3.808 3.808 4.333 -0.525 RESID 359 (F): CA 61.696 61.696 60.466 1.230 RESID 359 (F): CB 37.617 37.617 38.497 -0.880 RESID 359 (F): H 8.560 8.560 8.215 0.345 RESID 360 (G): N 107.015 107.015 106.519 0.496 RESID 360 (G): CA 45.118 45.118 45.370 -0.252 RESID 360 (G): H 7.369 7.369 7.752 -0.383 RESID 361 (V): N 117.398 117.398 120.007 -2.609 RESID 361 (V): HA 3.130 3.130 3.992 -0.862 RESID 361 (V): CA 65.171 65.171 64.172 0.999 RESID 361 (V): CB 32.535 32.535 32.728 -0.193 RESID 361 (V): H 6.841 6.841 7.522 -0.681 RESID 362 (Y): N 111.888 111.888 118.140 -6.252 RESID 362 (Y): HA 4.292 4.292 4.571 -0.279 RESID 362 (Y): CA 59.403 59.403 59.682 -0.279 RESID 362 (Y): CB 40.764 40.764 38.494 2.270 RESID 362 (Y): H 7.156 7.156 8.087 -0.931 RESID 363 (G): N 103.160 103.160 103.628 -0.468 RESID 363 (G): CA 43.894 43.894 44.415 -0.521 RESID 363 (G): H 7.473 7.473 7.405 0.068 RESID 364 (D): N 116.898 116.898 120.577 -3.679 RESID 364 (D): HA 4.384 4.384 4.525 -0.141 RESID 364 (D): CA 52.647 52.647 54.842 -2.195 RESID 364 (D): H 8.083 8.083 8.210 -0.127 RESID 366 (Q): N 125.155 125.155 124.110 1.045 RESID 366 (Q): HA 4.317 4.317 4.674 -0.357 RESID 366 (Q): CA 56.211 56.211 57.151 -0.940 RESID 366 (Q): CB 29.211 29.211 32.221 -3.010 RESID 366 (Q): H 9.638 9.638 8.992 0.646 RESID 367 (R): N 112.164 112.164 115.228 -3.064 RESID 367 (R): HA 5.321 5.321 4.514 0.807 RESID 367 (R): CA 55.519 55.519 55.389 0.130 RESID 367 (R): CB 35.695 35.695 34.887 0.808 RESID 367 (R): H 7.426 7.426 8.061 -0.635 RESID 368 (V): N 119.377 119.377 118.052 1.325 RESID 368 (V): HA 4.888 4.888 4.756 0.132 RESID 368 (V): CA 60.991 60.991 60.766 0.226 RESID 368 (V): CB 37.192 37.192 36.307 0.885 RESID 368 (V): H 8.564 8.564 8.540 0.024 RESID 369 (K): N 126.587 126.587 122.253 4.334 RESID 369 (K): HA 5.035 5.035 4.895 0.140 RESID 369 (K): CA 54.619 54.619 55.428 -0.809 RESID 369 (K): H 9.065 9.065 8.814 0.251 RESID 370 (I): N 128.806 128.806 121.698 7.108 RESID 370 (I): HA 4.065 4.065 4.322 -0.257 RESID 370 (I): CA 62.798 62.798 60.149 2.649 RESID 370 (I): CB 37.505 37.505 41.850 -4.346 RESID 370 (I): H 8.832 8.832 8.711 0.121 RESID 371 (L): N 127.476 127.476 123.594 3.882 RESID 371 (L): HA 3.937 3.937 4.781 -0.844 RESID 371 (L): CA 55.179 55.179 54.382 0.797 RESID 371 (L): H 8.020 8.020 9.054 -1.034 RESID 376 (D): N 113.413 113.413 122.697 -9.284 RESID 376 (D): HA 4.406 4.406 4.645 -0.239 RESID 376 (D): CA 52.543 52.543 55.645 -3.102 RESID 376 (D): CB 41.506 41.506 40.405 1.101 RESID 376 (D): H 7.764 7.764 8.560 -0.796 RESID 377 (S): N 114.345 114.345 118.664 -4.319 RESID 377 (S): HA 5.792 5.792 5.091 0.701 RESID 377 (S): CA 57.539 57.539 57.055 0.484 RESID 377 (S): CB 68.010 68.010 65.261 2.749 RESID 377 (S): H 8.378 8.378 8.711 -0.333 RESID 378 (A): N 120.230 120.230 123.146 -2.916 RESID 378 (A): HA 5.170 5.170 4.687 0.483 RESID 378 (A): CA 50.108 50.108 51.333 -1.225 RESID 378 (A): CB 24.307 24.307 22.118 2.189 RESID 378 (A): H 9.189 9.189 8.799 0.390 RESID 379 (L): N 118.025 118.025 119.685 -1.660 RESID 379 (L): HA 5.450 5.450 5.098 0.352 RESID 379 (L): CA 52.336 52.336 54.402 -2.066 RESID 379 (L): CB 44.445 44.445 47.128 -2.683 RESID 379 (L): H 8.859 8.859 8.502 0.357 RESID 380 (I): N 119.985 119.985 124.168 -4.183 RESID 380 (I): HA 4.520 4.520 4.545 -0.025 RESID 380 (I): CA 59.377 59.377 59.412 -0.035 RESID 380 (I): CB 40.730 40.730 41.409 -0.679 RESID 380 (I): H 8.842 8.842 8.846 -0.004 RESID 381 (Q): N 126.746 126.746 125.708 1.038 RESID 381 (Q): HA 4.956 4.956 4.658 0.298 RESID 381 (Q): CA 54.377 54.377 55.367 -0.990 RESID 381 (Q): CB 31.211 31.211 30.451 0.760 RESID 381 (Q): H 8.647 8.647 8.466 0.181 RESID 382 (M): N 124.864 124.864 120.684 4.180 RESID 382 (M): HA 5.228 5.228 4.725 0.503 RESID 382 (M): CA 53.089 53.089 53.508 -0.419 RESID 382 (M): CB 32.829 32.829 36.916 -4.087 RESID 382 (M): H 8.870 8.870 8.623 0.247 RESID 383 (A): N 118.520 118.520 121.986 -3.466 RESID 383 (A): HA 4.004 4.004 4.299 -0.295 RESID 383 (A): CA 55.041 55.041 52.494 2.547 RESID 383 (A): CB 19.855 19.855 18.866 0.989 RESID 383 (A): H 7.535 7.535 8.223 -0.688 RESID 384 (D): N 107.044 107.044 116.208 -9.164 RESID 384 (D): HA 4.441 4.441 4.289 0.152 RESID 384 (D): CA 52.858 52.858 54.588 -1.730 RESID 384 (D): CB 42.160 42.160 38.893 3.267 RESID 384 (D): H 7.049 7.049 8.254 -1.205 RESID 385 (G): N 104.559 104.559 103.635 0.924 RESID 385 (G): CA 45.869 45.869 45.567 0.302 RESID 385 (G): H 8.707 8.707 8.476 0.231 RESID 386 (N): N 121.978 121.978 114.449 7.529 RESID 386 (N): HA 4.459 4.459 4.718 -0.259 RESID 386 (N): CA 55.920 55.920 53.335 2.585 RESID 386 (N): CB 38.034 38.034 39.580 -1.546 RESID 386 (N): H 8.443 8.443 8.403 0.040 RESID 387 (Q): N 119.918 119.918 117.554 2.364 RESID 387 (Q): HA 3.860 3.860 4.553 -0.693 RESID 387 (Q): CA 59.168 59.168 57.854 1.314 RESID 387 (Q): H 8.608 8.608 8.428 0.180 RESID 388 (S): N 111.772 111.772 117.188 -5.416 RESID 388 (S): HA 4.063 4.063 4.263 -0.200 RESID 388 (S): CA 61.598 61.598 61.010 0.588 RESID 388 (S): CB 61.327 61.327 62.623 -1.296 RESID 388 (S): H 7.687 7.687 8.480 -0.793 RESID 389 (Q): N 119.765 119.765 120.193 -0.428 RESID 389 (Q): HA 3.757 3.757 4.210 -0.453 RESID 389 (Q): CA 59.390 59.390 58.685 0.705 RESID 389 (Q): CB 28.239 28.239 27.212 1.027 RESID 389 (Q): H 7.313 7.313 8.837 -1.524 RESID 390 (L): N 119.151 119.151 121.989 -2.838 RESID 390 (L): HA 3.809 3.809 4.154 -0.345 RESID 390 (L): CA 58.206 58.206 57.405 0.801 RESID 390 (L): CB 42.739 42.739 40.895 1.844 RESID 390 (L): H 7.873 7.873 7.927 -0.054 RESID 391 (A): N 117.955 117.955 121.612 -3.657 RESID 391 (A): HA 3.488 3.488 4.150 -0.662 RESID 391 (A): CA 55.101 55.101 55.221 -0.120 RESID 391 (A): CB 18.596 18.596 18.525 0.071 RESID 391 (A): H 8.126 8.126 8.344 -0.218 RESID 392 (M): N 115.175 115.175 119.497 -4.322 RESID 392 (M): HA 3.607 3.607 4.206 -0.599 RESID 392 (M): CA 60.013 60.013 58.158 1.855 RESID 392 (M): CB 33.087 33.087 31.921 1.166 RESID 392 (M): H 8.004 8.004 8.176 -0.172 RESID 393 (N): N 114.643 114.643 117.285 -2.642 RESID 393 (N): HA 4.147 4.147 4.418 -0.271 RESID 393 (N): CA 55.844 55.844 56.290 -0.446 RESID 393 (N): CB 38.108 38.108 38.704 -0.596 RESID 393 (N): H 8.059 8.059 8.187 -0.128 RESID 394 (H): N 113.378 113.378 117.197 -3.819 RESID 394 (H): HA 4.569 4.569 4.486 0.083 RESID 394 (H): CA 57.436 57.436 59.064 -1.628 RESID 394 (H): CB 31.380 31.380 30.968 0.412 RESID 394 (H): H 7.410 7.410 8.178 -0.768 RESID 395 (L): N 113.636 113.636 119.189 -5.553 RESID 395 (L): HA 4.311 4.311 4.249 0.062 RESID 395 (L): CA 54.959 54.959 55.007 -0.048 RESID 395 (L): CB 42.445 42.445 41.218 1.227 RESID 395 (L): H 7.928 7.928 8.248 -0.321 RESID 396 (N): N 114.468 114.468 118.184 -3.716 RESID 396 (N): HA 4.192 4.192 4.711 -0.519 RESID 396 (N): CA 56.494 56.494 54.749 1.745 RESID 396 (N): CB 39.606 39.606 39.023 0.583 RESID 396 (N): H 7.337 7.337 8.028 -0.691 RESID 397 (G): N 113.631 113.631 105.764 7.867 RESID 397 (G): CA 45.912 45.912 45.337 0.576 RESID 397 (G): H 8.691 8.691 7.360 1.331 RESID 398 (Q): N 116.743 116.743 119.339 -2.596 RESID 398 (Q): HA 4.304 4.304 4.280 0.024 RESID 398 (Q): CA 53.727 53.727 54.952 -1.225 RESID 398 (Q): CB 27.520 27.520 29.888 -2.368 RESID 398 (Q): H 7.289 7.289 7.933 -0.644 RESID 399 (K): N 118.871 118.871 119.529 -0.658 RESID 399 (K): HA 4.893 4.893 4.291 0.602 RESID 399 (K): CA 55.338 55.338 57.249 -1.911 RESID 399 (K): CB 34.045 34.045 31.583 2.462 RESID 399 (K): H 8.548 8.548 8.269 0.279 RESID 400 (M): N 121.680 121.680 113.206 8.474 RESID 400 (M): HA 4.283 4.283 4.580 -0.297 RESID 400 (M): CA 54.234 54.234 55.418 -1.184 RESID 400 (M): CB 34.079 34.079 31.703 2.376 RESID 400 (M): H 8.832 8.832 8.182 0.650 RESID 401 (Y): N 129.838 129.838 118.882 10.956 RESID 401 (Y): HA 4.367 4.367 4.727 -0.360 RESID 401 (Y): CA 58.517 58.517 59.271 -0.754 RESID 401 (Y): CB 36.199 36.199 41.227 -5.028 RESID 401 (Y): H 10.355 10.355 7.770 2.585 RESID 402 (G): N 102.206 102.206 107.012 -4.806 RESID 402 (G): CA 45.793 45.793 45.131 0.662 RESID 402 (G): H 9.111 9.111 8.067 1.044 RESID 403 (K): N 119.554 119.554 117.461 2.093 RESID 403 (K): HA 4.534 4.534 4.586 -0.052 RESID 403 (K): CA 53.944 53.944 54.989 -1.045 RESID 403 (K): CB 35.262 35.262 34.675 0.587 RESID 403 (K): H 7.511 7.511 7.564 -0.053 RESID 404 (I): N 120.369 120.369 122.050 -1.681 RESID 404 (I): HA 4.028 4.028 3.979 0.049 RESID 404 (I): CA 60.763 60.763 61.170 -0.407 RESID 404 (I): CB 36.887 36.887 37.293 -0.406 RESID 404 (I): H 8.337 8.337 8.893 -0.556 RESID 405 (I): N 125.586 125.586 120.282 5.304 RESID 405 (I): CB 39.713 39.713 36.812 2.901 RESID 405 (I): H 8.724 8.724 7.470 1.254 RESID 406 (R): N 121.668 121.668 124.449 -2.781 RESID 406 (R): HA 5.055 5.055 4.488 0.567 RESID 406 (R): CA 53.736 53.736 56.378 -2.642 RESID 406 (R): CB 31.596 31.596 31.207 0.389 RESID 406 (R): H 8.154 8.154 7.889 0.265 RESID 407 (V): N 124.189 124.189 124.386 -0.197 RESID 407 (V): HA 4.992 4.992 4.918 0.074 RESID 407 (V): CA 61.249 61.249 61.275 -0.026 RESID 407 (V): CB 34.454 34.454 36.364 -1.910 RESID 407 (V): H 8.915 8.915 8.285 0.630 RESID 408 (T): N 117.424 117.424 114.480 2.944 RESID 408 (T): HA 4.719 4.719 4.628 0.091 RESID 408 (T): CA 59.339 59.339 60.202 -0.862 RESID 408 (T): CB 71.919 71.919 71.634 0.285 RESID 408 (T): H 8.883 8.883 8.903 -0.020 RESID 409 (L): N 120.939 120.939 122.001 -1.062 RESID 409 (L): HA 4.427 4.427 4.248 0.179 RESID 409 (L): CA 55.004 55.004 55.224 -0.219 RESID 409 (L): CB 42.524 42.524 42.466 0.058 RESID 409 (L): H 8.268 8.268 8.623 -0.355 RESID 410 (S): N 118.432 118.432 114.893 3.539 RESID 410 (S): HA 4.305 4.305 4.742 -0.437 RESID 410 (S): CA 57.162 57.162 56.951 0.211 RESID 410 (S): CB 64.100 64.100 64.499 -0.399 RESID 410 (S): H 8.428 8.428 8.128 0.300 RESID 414 (T): N 108.862 108.862 114.189 -5.327 RESID 414 (T): HA 4.136 4.136 4.189 -0.053 RESID 414 (T): CA 59.816 59.816 61.376 -1.560 RESID 414 (T): CB 70.800 70.800 69.484 1.316 RESID 414 (T): H 7.507 7.507 7.900 -0.393 RESID 415 (V): N 121.621 121.621 119.730 1.891 RESID 415 (V): HA 3.822 3.822 3.987 -0.165 RESID 415 (V): CA 61.506 61.506 62.390 -0.884 RESID 415 (V): CB 32.010 32.010 32.999 -0.989 RESID 415 (V): H 8.146 8.146 7.919 0.227 RESID 416 (Q): N 125.218 125.218 117.826 7.392 RESID 416 (Q): HA 4.094 4.094 4.317 -0.223 RESID 416 (Q): CA 55.773 55.773 55.838 -0.065 RESID 416 (Q): CB 29.525 29.525 28.837 0.688 RESID 416 (Q): H 8.330 8.330 8.216 0.114 RESID 417 (L): N 123.766 123.766 120.466 3.300 RESID 417 (L): HA 4.438 4.438 4.146 0.292 RESID 417 (L): CA 52.059 52.059 55.003 -2.944 RESID 417 (L): CB 40.725 40.725 39.508 1.217 RESID 417 (L): H 8.331 8.331 8.210 0.121 RESID 418 (P): HA 4.320 4.320 4.322 -0.002 RESID 418 (P): CA 62.898 62.898 63.733 -0.835 RESID 418 (P): CB 31.775 31.775 32.145 -0.371 RESID 419 (R): N 120.079 120.079 119.662 0.417 RESID 419 (R): HA 4.143 4.143 4.330 -0.187 RESID 419 (R): CA 56.001 56.001 54.977 1.024 RESID 419 (R): CB 30.528 30.528 30.700 -0.172 RESID 419 (R): H 8.312 8.312 7.873 0.439 RESID 420 (E): N 120.304 120.304 119.210 1.094 RESID 420 (E): HA 4.044 4.044 4.127 -0.083 RESID 420 (E): CA 57.510 57.510 58.484 -0.974 RESID 420 (E): CB 29.326 29.326 29.336 -0.010 RESID 420 (E): H 8.373 8.373 8.686 -0.313 RESID 421 (G): N 110.113 110.113 104.914 5.199 RESID 421 (G): CA 45.492 45.492 44.750 0.742 RESID 421 (G): H 8.435 8.435 8.056 0.379 RESID 422 (L): N 120.215 120.215 120.145 0.070 RESID 422 (L): HA 4.328 4.328 4.999 -0.671 RESID 422 (L): CA 54.684 54.684 54.656 0.028 RESID 422 (L): CB 42.529 42.529 43.496 -0.967 RESID 422 (L): H 7.790 7.790 7.832 -0.043 RESID 423 (D): N 119.671 119.671 118.903 0.768 RESID 423 (D): HA 4.522 4.522 4.312 0.210 RESID 423 (D): CA 53.814 53.814 55.595 -1.781 RESID 423 (D): CB 41.016 41.016 40.411 0.605 RESID 423 (D): H 8.245 8.245 8.469 -0.224 RESID 424 (D): N 120.793 120.793 114.673 6.120 RESID 424 (D): HA 4.445 4.445 4.342 0.103 RESID 424 (D): CA 54.392 54.392 55.160 -0.768 RESID 424 (D): CB 40.887 40.887 40.455 0.432 RESID 424 (D): H 8.216 8.216 8.409 -0.193 RESID 425 (Q): N 117.191 117.191 116.889 0.302 RESID 425 (Q): HA 4.105 4.105 4.564 -0.459 RESID 425 (Q): CA 56.115 56.115 56.465 -0.350 RESID 425 (Q): CB 27.199 27.199 31.521 -4.322 RESID 425 (Q): H 8.380 8.380 8.244 0.136 RESID 426 (G): N 106.974 106.974 108.426 -1.452 RESID 426 (G): CA 45.359 45.359 45.523 -0.164 RESID 426 (G): H 8.240 8.240 8.337 -0.097 RESID 427 (L): N 119.079 119.079 120.556 -1.477 RESID 427 (L): HA 4.296 4.296 4.457 -0.161 RESID 427 (L): CA 55.145 55.145 55.389 -0.243 RESID 427 (L): CB 42.185 42.185 40.160 2.025 RESID 427 (L): H 7.842 7.842 8.138 -0.296 RESID 428 (T): N 114.326 114.326 109.128 5.198 RESID 428 (T): HA 5.180 5.180 4.485 0.695 RESID 428 (T): CA 60.733 60.733 60.427 0.306 RESID 428 (T): CB 69.920 69.920 70.994 -1.074 RESID 428 (T): H 8.031 8.031 7.373 0.658 RESID 429 (K): N 122.898 122.898 121.724 1.174 RESID 429 (K): HA 4.257 4.257 4.393 -0.136 RESID 429 (K): CA 54.434 54.434 55.793 -1.359 RESID 429 (K): CB 36.499 36.499 33.779 2.720 RESID 429 (K): H 8.787 8.787 8.730 0.057 RESID 430 (D): N 123.273 123.273 125.027 -1.754 RESID 430 (D): HA 4.745 4.745 4.604 0.141 RESID 430 (D): CA 53.195 53.195 52.492 0.703 RESID 430 (D): CB 43.175 43.175 39.834 3.341 RESID 430 (D): H 8.327 8.327 8.983 -0.656 RESID 431 (F): N 123.916 123.916 119.965 3.951 RESID 431 (F): HA 4.518 4.518 4.174 0.344 RESID 431 (F): CA 57.200 57.200 56.100 1.100 RESID 431 (F): CB 40.944 40.944 36.965 3.979 RESID 431 (F): H 8.723 8.723 7.969 0.754 RESID 432 (G): N 108.085 108.085 108.700 -0.615 RESID 432 (G): CA 47.309 47.309 46.773 0.536 RESID 432 (G): H 8.741 8.741 8.638 0.103 RESID 433 (N): N 117.492 117.492 119.717 -2.225 RESID 433 (N): HA 4.772 4.772 4.599 0.173 RESID 433 (N): CA 53.187 53.187 54.240 -1.053 RESID 433 (N): CB 38.024 38.024 38.717 -0.693 RESID 433 (N): H 8.907 8.907 7.790 1.117 RESID 434 (S): N 113.570 113.570 113.417 0.153 RESID 434 (S): HA 4.336 4.336 4.627 -0.291 RESID 434 (S): CA 56.275 56.275 59.724 -3.449 RESID 434 (S): CB 63.723 63.723 62.517 1.206 RESID 434 (S): H 7.217 7.217 8.551 -1.334 RESID 435 (P): HA 4.505 4.505 4.420 0.085 RESID 435 (P): CA 63.360 63.360 64.024 -0.664 RESID 436 (L): N 116.190 116.190 109.973 6.217 RESID 436 (L): HA 4.223 4.223 5.193 -0.970 RESID 436 (L): CA 54.521 54.521 53.701 0.820 RESID 436 (L): CB 41.964 41.964 42.737 -0.773 RESID 436 (L): H 8.180 8.180 7.641 0.539 RESID 437 (H): N 120.084 120.084 118.802 1.282 RESID 437 (H): HA 4.408 4.408 5.138 -0.730 RESID 437 (H): CA 56.135 56.135 55.575 0.560 RESID 437 (H): CB 31.500 31.500 34.330 -2.830 RESID 437 (H): H 7.079 7.079 7.778 -0.699 RESID 438 (R): N 123.100 123.100 120.801 2.299 RESID 438 (R): H 9.419 9.419 8.931 0.488 RESID 439 (F): N 118.182 118.182 120.074 -1.892 RESID 439 (F): HA 4.327 4.327 4.468 -0.141 RESID 439 (F): CA 58.654 58.654 58.621 0.033 RESID 439 (F): CB 37.270 37.270 38.651 -1.381 RESID 439 (F): H 9.546 9.546 8.487 1.059 RESID 443 (G): N 108.659 108.659 108.393 0.266 RESID 443 (G): CA 44.948 44.948 45.193 -0.245 RESID 443 (G): H 8.487 8.487 8.255 0.232 RESID 449 (N): N 117.354 117.354 117.545 -0.191 RESID 449 (N): H 7.701 7.701 8.428 -0.727 RESID 450 (I): N 119.490 119.490 111.482 8.008 RESID 450 (I): HA 3.925 3.925 3.718 0.207 RESID 450 (I): CA 60.361 60.361 62.567 -2.206 RESID 450 (I): CB 37.986 37.986 37.587 0.399 RESID 450 (I): H 7.248 7.248 7.781 -0.533 RESID 451 (F): N 124.548 124.548 119.348 5.200 RESID 451 (F): CB 40.010 40.010 41.201 -1.191 RESID 451 (F): H 7.718 7.718 8.288 -0.570 RESID 453 (P): HA 1.450 1.450 2.165 -0.715 RESID 453 (P): CA 62.380 62.380 61.573 0.807 RESID 454 (S): N 116.618 116.618 116.824 -0.206 RESID 454 (S): HA 4.415 4.415 4.525 -0.110 RESID 454 (S): CA 55.657 55.657 57.498 -1.841 RESID 454 (S): CB 65.778 65.778 65.668 0.110 RESID 454 (S): H 6.517 6.517 7.598 -1.081 RESID 455 (A): N 119.555 119.555 123.211 -3.656 RESID 455 (A): HA 4.016 4.016 4.439 -0.423 RESID 455 (A): CA 53.527 53.527 53.513 0.014 RESID 455 (A): CB 18.032 18.032 19.537 -1.505 RESID 455 (A): H 8.333 8.333 8.698 -0.365 RESID 456 (T): N 111.646 111.646 113.939 -2.293 RESID 456 (T): HA 4.432 4.432 5.016 -0.584 RESID 456 (T): CA 62.792 62.792 61.286 1.506 RESID 456 (T): CB 68.470 68.470 71.049 -2.579 RESID 456 (T): H 8.004 8.004 7.537 0.467 RESID 457 (L): N 126.262 126.262 124.374 1.888 RESID 457 (L): HA 4.840 4.840 4.697 0.143 RESID 457 (L): CA 52.152 52.152 54.196 -2.044 RESID 457 (L): CB 44.472 44.472 42.896 1.576 RESID 457 (L): H 9.281 9.281 9.288 -0.007 RESID 458 (H): N 120.612 120.612 125.018 -4.406 RESID 458 (H): HA 4.827 4.827 4.731 0.096 RESID 458 (H): CA 55.127 55.127 56.920 -1.793 RESID 458 (H): CB 33.200 33.200 32.449 0.751 RESID 458 (H): H 8.883 8.883 9.227 -0.344 RESID 459 (L): N 128.382 128.382 120.283 8.099 RESID 459 (L): HA 5.262 5.262 4.908 0.354 RESID 459 (L): CA 53.173 53.173 53.303 -0.130 RESID 459 (L): CB 43.880 43.880 45.122 -1.242 RESID 459 (L): H 9.093 9.093 8.527 0.566 RESID 460 (S): N 112.154 112.154 115.752 -3.598 RESID 460 (S): HA 5.261 5.261 4.706 0.555 RESID 460 (S): CA 57.334 57.334 57.327 0.007 RESID 460 (S): CB 65.964 65.964 63.674 2.290 RESID 460 (S): H 8.927 8.927 8.598 0.329 RESID 461 (N): N 116.860 116.860 123.856 -6.996 RESID 461 (N): HA 4.381 4.381 4.664 -0.283 RESID 461 (N): CA 53.424 53.424 53.568 -0.144 RESID 461 (N): CB 38.181 38.181 38.675 -0.494 RESID 461 (N): H 8.408 8.408 8.305 0.103 RESID 462 (I): N 117.706 117.706 115.592 2.114 RESID 462 (I): HA 4.340 4.340 4.724 -0.384 RESID 462 (I): CA 58.677 58.677 58.556 0.120 RESID 462 (I): CB 38.264 38.264 37.772 0.492 RESID 462 (I): H 7.856 7.856 7.803 0.053 RESID 464 (P): HA 4.228 4.228 4.408 -0.180 RESID 464 (P): CA 64.305 64.305 64.518 -0.213 RESID 464 (P): CB 31.721 31.721 31.842 -0.121 RESID 465 (S): N 108.155 108.155 113.442 -5.287 RESID 465 (S): HA 4.122 4.122 4.467 -0.345 RESID 465 (S): CA 58.395 58.395 58.067 0.328 RESID 465 (S): CB 62.901 62.901 63.740 -0.839 RESID 465 (S): H 7.342 7.342 8.178 -0.836 RESID 466 (V): N 122.606 122.606 120.830 1.776 RESID 466 (V): HA 4.004 4.004 4.107 -0.103 RESID 466 (V): CA 62.816 62.816 61.788 1.028 RESID 466 (V): CB 32.613 32.613 34.108 -1.495 RESID 466 (V): H 7.291 7.291 7.241 0.050 RESID 467 (A): N 128.651 128.651 128.896 -0.245 RESID 467 (A): HA 4.765 4.765 4.571 0.194 RESID 467 (A): CA 49.998 49.998 51.525 -1.527 RESID 467 (A): CB 21.435 21.435 21.115 0.320 RESID 467 (A): H 8.832 8.832 7.935 0.897 RESID 468 (E): N 121.861 121.861 119.306 2.555 RESID 468 (E): HA 2.942 2.942 3.708 -0.766 RESID 468 (E): CA 59.835 59.835 59.312 0.523 RESID 468 (E): CB 28.137 28.137 29.186 -1.049 RESID 468 (E): H 9.085 9.085 8.825 0.260 RESID 469 (E): N 115.238 115.238 115.936 -0.698 RESID 469 (E): HA 3.636 3.636 4.127 -0.491 RESID 469 (E): CA 59.975 59.975 58.087 1.888 RESID 469 (E): CB 28.975 28.975 28.947 0.028 RESID 469 (E): H 9.127 9.127 8.562 0.565 RESID 470 (D): N 116.539 116.539 117.572 -1.033 RESID 470 (D): HA 4.279 4.279 4.790 -0.511 RESID 470 (D): CA 57.178 57.178 55.177 2.001 RESID 470 (D): CB 41.111 41.111 44.282 -3.171 RESID 470 (D): H 6.845 6.845 7.767 -0.922 RESID 471 (L): N 118.706 118.706 122.535 -3.829 RESID 471 (L): HA 3.995 3.995 3.910 0.085 RESID 471 (L): CA 57.592 57.592 58.402 -0.810 RESID 471 (L): H 7.174 7.174 8.640 -1.466 RESID 472 (R): N 117.480 117.480 117.676 -0.196 RESID 472 (R): HA 3.602 3.602 4.471 -0.869 RESID 472 (R): CA 61.081 61.081 59.421 1.660 RESID 472 (R): CB 29.813 29.813 28.693 1.120 RESID 472 (R): H 8.427 8.427 8.255 0.172 RESID 473 (T): N 114.788 114.788 116.153 -1.365 RESID 473 (T): HA 3.762 3.762 4.035 -0.273 RESID 473 (T): CA 66.512 66.512 65.462 1.050 RESID 473 (T): CB 68.939 68.939 68.451 0.488 RESID 473 (T): H 7.781 7.781 7.519 0.262 RESID 474 (L): N 120.563 120.563 121.054 -0.491 RESID 474 (L): HA 3.768 3.768 4.058 -0.290 RESID 474 (L): CA 58.275 58.275 58.274 0.001 RESID 474 (L): CB 42.664 42.664 41.479 1.185 RESID 474 (L): H 7.467 7.467 7.746 -0.279 RESID 475 (F): N 114.134 114.134 118.245 -4.111 RESID 475 (F): HA 3.770 3.770 4.439 -0.669 RESID 475 (F): CA 61.618 61.618 59.206 2.412 RESID 475 (F): CB 38.122 38.122 38.237 -0.115 RESID 475 (F): H 7.983 7.983 8.663 -0.680 RESID 476 (A): N 125.602 125.602 119.755 5.847 RESID 476 (A): HA 4.301 4.301 3.448 0.853 RESID 476 (A): CA 54.154 54.154 52.657 1.497 RESID 476 (A): CB 18.030 18.030 18.320 -0.290 RESID 476 (A): H 8.591 8.591 7.458 1.133 RESID 477 (N): N 115.515 115.515 113.423 2.092 RESID 477 (N): HA 4.533 4.533 4.745 -0.212 RESID 477 (N): CA 54.536 54.536 53.428 1.107 RESID 477 (N): CB 37.899 37.899 39.955 -2.056 RESID 477 (N): H 7.942 7.942 7.617 0.325 RESID 478 (T): N 107.903 107.903 112.805 -4.902 RESID 478 (T): HA 4.315 4.315 4.386 -0.071 RESID 478 (T): CA 63.079 63.079 64.515 -1.436 RESID 478 (T): CB 71.023 71.023 69.924 1.099 RESID 478 (T): H 7.250 7.250 7.587 -0.337 RESID 479 (G): N 107.479 107.479 108.973 -1.494 RESID 479 (G): CA 44.851 44.851 44.964 -0.113 RESID 479 (G): H 7.945 7.945 7.791 0.154 RESID 480 (G): N 105.949 105.949 109.065 -3.116 RESID 480 (G): CA 43.583 43.583 44.337 -0.754 RESID 480 (G): H 6.830 6.830 7.721 -0.891 RESID 481 (T): N 115.776 115.776 113.153 2.623 RESID 481 (T): HA 4.343 4.343 4.866 -0.523 RESID 481 (T): CA 62.206 62.206 62.833 -0.627 RESID 481 (T): CB 70.754 70.754 69.083 1.671 RESID 481 (T): H 9.195 9.195 8.321 0.874 RESID 482 (V): N 124.673 124.673 121.703 2.970 RESID 482 (V): HA 4.118 4.118 4.208 -0.090 RESID 482 (V): CA 62.500 62.500 62.041 0.459 RESID 482 (V): CB 30.909 30.909 33.758 -2.849 RESID 482 (V): H 8.598 8.598 7.592 1.006 RESID 483 (K): N 127.687 127.687 119.539 8.148 RESID 483 (K): HA 4.153 4.153 3.855 0.298 RESID 483 (K): CA 55.958 55.958 57.099 -1.141 RESID 483 (K): CB 33.242 33.242 29.948 3.294 RESID 483 (K): H 9.126 9.126 7.921 1.205 RESID 484 (A): N 117.315 117.315 121.514 -4.199 RESID 484 (A): HA 4.422 4.422 4.119 0.303 RESID 484 (A): CA 52.026 52.026 52.809 -0.782 RESID 484 (A): CB 22.169 22.169 19.621 2.548 RESID 484 (A): H 7.659 7.659 7.639 0.020 RESID 485 (F): N 120.002 120.002 123.888 -3.886 RESID 485 (F): HA 4.735 4.735 5.538 -0.803 RESID 485 (F): CA 57.371 57.371 55.618 1.753 RESID 485 (F): CB 43.341 43.341 41.988 1.353 RESID 485 (F): H 8.343 8.343 8.187 0.156 RESID 486 (K): N 126.958 126.958 127.429 -0.471 RESID 486 (K): HA 4.146 4.146 4.275 -0.129 RESID 486 (K): CA 56.021 56.021 54.901 1.121 RESID 486 (K): CB 36.627 36.627 35.807 0.820 RESID 486 (K): H 7.970 7.970 8.566 -0.596 RESID 487 (F): N 125.035 125.035 120.035 5.000 RESID 487 (F): HA 4.473 4.473 4.905 -0.432 RESID 487 (F): CA 59.255 59.255 55.011 4.244 RESID 487 (F): CB 40.457 40.457 40.660 -0.203 RESID 487 (F): H 8.775 8.775 7.462 1.313 RESID 492 (K): N 114.927 114.927 117.633 -2.706 RESID 492 (K): CB 32.956 32.956 31.806 1.150 RESID 492 (K): H 8.096 8.096 8.513 -0.417 RESID 493 (M): N 112.539 112.539 115.517 -2.978 RESID 493 (M): HA 5.230 5.230 4.821 0.409 RESID 493 (M): CA 53.413 53.413 54.523 -1.110 RESID 493 (M): CB 32.195 32.195 36.632 -4.437 RESID 493 (M): H 7.738 7.738 7.657 0.081 RESID 494 (A): N 119.907 119.907 120.050 -0.143 RESID 494 (A): CB 24.557 24.557 22.354 2.203 RESID 494 (A): H 8.758 8.758 8.596 0.162 RESID 495 (L): N 118.547 118.547 115.799 2.748 RESID 495 (L): HA 4.430 4.430 5.255 -0.825 RESID 495 (L): CA 55.205 55.205 53.822 1.383 RESID 495 (L): CB 45.542 45.542 45.563 -0.021 RESID 495 (L): H 8.263 8.263 8.520 -0.257 RESID 496 (L): N 120.496 120.496 119.411 1.085 RESID 496 (L): HA 5.089 5.089 5.434 -0.345 RESID 496 (L): CA 52.949 52.949 53.868 -0.919 RESID 496 (L): CB 45.607 45.607 46.131 -0.524 RESID 496 (L): H 8.391 8.391 8.954 -0.563 RESID 497 (Q): N 127.280 127.280 120.589 6.691 RESID 497 (Q): HA 5.087 5.087 5.031 0.056 RESID 497 (Q): CA 54.147 54.147 54.517 -0.369 RESID 497 (Q): CB 32.584 32.584 31.841 0.743 RESID 497 (Q): H 8.728 8.728 8.420 0.308 RESID 498 (M): N 124.717 124.717 124.187 0.530 RESID 498 (M): HA 5.665 5.665 4.581 1.084 RESID 498 (M): CA 52.930 52.930 54.176 -1.246 RESID 498 (M): CB 31.133 31.133 34.144 -3.011 RESID 498 (M): H 8.678 8.678 8.318 0.360 RESID 499 (A): N 118.759 118.759 124.013 -5.254 RESID 499 (A): HA 3.912 3.912 4.269 -0.357 RESID 499 (A): CA 55.801 55.801 53.851 1.950 RESID 499 (A): CB 19.594 19.594 19.259 0.335 RESID 499 (A): H 8.139 8.139 8.654 -0.515 RESID 500 (T): N 99.768 99.768 108.260 -8.492 RESID 500 (T): HA 4.722 4.722 4.441 0.281 RESID 500 (T): CA 58.087 58.087 60.766 -2.679 RESID 500 (T): H 6.939 6.939 7.254 -0.315 RESID 501 (V): N 121.001 121.001 124.079 -3.078 RESID 501 (V): HA 3.372 3.372 3.880 -0.508 RESID 501 (V): CA 66.115 66.115 65.595 0.520 RESID 501 (V): CB 31.556 31.556 32.110 -0.554 RESID 501 (V): H 8.712 8.712 8.685 0.027 RESID 502 (E): N 118.994 118.994 119.807 -0.813 RESID 502 (E): HA 3.891 3.891 4.057 -0.166 RESID 502 (E): CA 61.141 61.141 60.301 0.840 RESID 502 (E): CB 29.023 29.023 28.834 0.189 RESID 502 (E): H 8.602 8.602 8.283 0.319 RESID 503 (E): N 118.481 118.481 118.220 0.261 RESID 503 (E): HA 3.936 3.936 4.247 -0.311 RESID 503 (E): CA 58.747 58.747 58.816 -0.069 RESID 503 (E): CB 28.055 28.055 28.833 -0.778 RESID 503 (E): H 7.921 7.921 8.744 -0.823 RESID 504 (A): N 124.527 124.527 124.283 0.244 RESID 504 (A): HA 4.186 4.186 4.181 0.005 RESID 504 (A): CA 55.880 55.880 55.576 0.304 RESID 504 (A): CB 19.569 19.569 18.559 1.010 RESID 504 (A): H 7.828 7.828 8.334 -0.506 RESID 505 (I): N 117.570 117.570 119.980 -2.410 RESID 505 (I): HA 3.593 3.593 4.046 -0.453 RESID 505 (I): CA 66.680 66.680 65.056 1.624 RESID 505 (I): CB 38.715 38.715 38.204 0.511 RESID 505 (I): H 8.648 8.648 8.643 0.005 RESID 506 (Q): N 115.758 115.758 119.935 -4.177 RESID 506 (Q): HA 3.696 3.696 4.238 -0.542 RESID 506 (Q): CA 58.302 58.302 58.608 -0.306 RESID 506 (Q): CB 28.270 28.270 27.788 0.482 RESID 506 (Q): H 7.389 7.389 8.402 -1.013 RESID 507 (A): N 117.991 117.991 123.962 -5.971 RESID 507 (A): HA 3.925 3.925 4.159 -0.234 RESID 507 (A): CA 55.336 55.336 55.468 -0.132 RESID 507 (A): CB 18.673 18.673 18.690 -0.017 RESID 507 (A): H 8.046 8.046 8.337 -0.291 RESID 508 (L): N 119.278 119.278 117.335 1.943 RESID 508 (L): HA 3.592 3.592 4.181 -0.589 RESID 508 (L): CA 60.597 60.597 57.512 3.085 RESID 508 (L): CB 42.028 42.028 40.619 1.409 RESID 508 (L): H 8.303 8.303 8.326 -0.023 RESID 509 (I): N 116.682 116.682 121.847 -5.165 RESID 509 (I): HA 3.397 3.397 3.702 -0.305 RESID 509 (I): CA 66.254 66.254 66.242 0.012 RESID 509 (I): CB 38.282 38.282 37.911 0.371 RESID 509 (I): H 7.923 7.923 8.146 -0.223 RESID 510 (D): N 116.726 116.726 120.050 -3.324 RESID 510 (D): HA 4.517 4.517 4.523 -0.006 RESID 510 (D): CA 57.409 57.409 56.857 0.552 RESID 510 (D): CB 41.673 41.673 41.424 0.249 RESID 510 (D): H 7.985 7.985 8.346 -0.361 RESID 511 (L): N 115.930 115.930 118.397 -2.467 RESID 511 (L): HA 4.516 4.516 4.563 -0.047 RESID 511 (L): CA 54.594 54.594 54.653 -0.059 RESID 511 (L): CB 42.305 42.305 41.882 0.423 RESID 511 (L): H 8.486 8.486 8.056 0.430 RESID 512 (H): N 120.091 120.091 119.850 0.241 RESID 512 (H): HA 4.333 4.333 3.924 0.409 RESID 512 (H): CA 60.213 60.213 59.353 0.860 RESID 512 (H): CB 30.717 30.717 29.908 0.809 RESID 512 (H): H 8.426 8.426 7.780 0.646 RESID 513 (N): N 123.067 123.067 113.970 9.097 RESID 513 (N): HA 4.058 4.058 4.515 -0.457 RESID 513 (N): CA 55.184 55.184 52.575 2.609 RESID 513 (N): CB 39.154 39.154 39.025 0.129 RESID 513 (N): H 8.513 8.513 7.929 0.584 RESID 514 (Y): N 122.626 122.626 121.761 0.865 RESID 514 (Y): HA 3.901 3.901 4.707 -0.806 RESID 514 (Y): CA 60.423 60.423 56.724 3.699 RESID 514 (Y): CB 40.096 40.096 37.874 2.222 RESID 514 (Y): H 8.179 8.179 7.502 0.677 RESID 515 (N): N 124.311 124.311 119.228 5.083 RESID 515 (N): HA 3.976 3.976 4.754 -0.778 RESID 515 (N): CA 53.133 53.133 53.331 -0.198 RESID 515 (N): CB 36.664 36.664 40.479 -3.815 RESID 515 (N): H 7.942 7.942 8.508 -0.566 RESID 516 (L): N 126.151 126.151 118.747 7.404 RESID 516 (L): HA 4.292 4.292 4.189 0.103 RESID 516 (L): CA 54.941 54.941 55.586 -0.645 RESID 516 (L): CB 42.681 42.681 38.787 3.894 RESID 516 (L): H 8.227 8.227 8.635 -0.408 RESID 517 (G): N 106.864 106.864 105.015 1.849 RESID 517 (G): CA 44.123 44.123 44.459 -0.336 RESID 517 (G): H 7.724 7.724 7.653 0.071 RESID 518 (E): N 116.706 116.706 119.708 -3.002 RESID 518 (E): HA 3.790 3.790 4.181 -0.391 RESID 518 (E): CA 57.430 57.430 58.508 -1.078 RESID 518 (E): CB 27.806 27.806 28.798 -0.992 RESID 518 (E): H 8.788 8.788 8.896 -0.108 RESID 519 (N): N 112.693 112.693 114.289 -1.596 RESID 519 (N): HA 4.070 4.070 4.763 -0.693 RESID 519 (N): CA 54.406 54.406 52.333 2.073 RESID 519 (N): CB 37.807 37.807 38.137 -0.330 RESID 519 (N): H 8.747 8.747 7.747 1.000 RESID 520 (H): N 117.678 117.678 120.220 -2.542 RESID 520 (H): HA 4.512 4.512 4.210 0.301 RESID 520 (H): CA 55.764 55.764 57.149 -1.385 RESID 520 (H): CB 28.746 28.746 27.506 1.240 RESID 520 (H): H 7.777 7.777 7.753 0.024 RESID 521 (H): N 120.985 120.985 113.021 7.964 RESID 521 (H): HA 4.838 4.838 4.064 0.774 RESID 521 (H): CA 54.557 54.557 56.138 -1.581 RESID 521 (H): CB 28.853 28.853 28.697 0.156 RESID 521 (H): H 8.348 8.348 8.180 0.168 RESID 522 (L): HA 4.215 4.215 4.054 0.161 RESID 522 (L): CA 55.175 55.175 57.288 -2.113 RESID 522 (L): CB 43.513 43.513 42.843 0.670 RESID 523 (R): N 125.142 125.142 111.661 13.481 RESID 523 (R): HA 5.185 5.185 4.194 0.991 RESID 523 (R): CA 54.569 54.569 54.349 0.220 RESID 523 (R): CB 31.066 31.066 31.692 -0.626 RESID 523 (R): H 8.390 8.390 7.807 0.583 RESID 524 (V): N 126.763 126.763 119.093 7.670 RESID 524 (V): HA 4.959 4.959 5.124 -0.165 RESID 524 (V): CA 61.518 61.518 61.281 0.237 RESID 524 (V): CB 34.226 34.226 34.377 -0.151 RESID 524 (V): H 10.635 10.635 7.913 2.722 RESID 525 (S): N 121.217 121.217 118.877 2.340 RESID 525 (S): HA 4.280 4.280 4.405 -0.125 RESID 525 (S): CA 56.945 56.945 56.458 0.487 RESID 525 (S): CB 65.588 65.588 65.258 0.330 RESID 525 (S): H 8.981 8.981 8.970 0.011 RESID 526 (F): N 118.805 118.805 120.093 -1.288 RESID 526 (F): HA 4.909 4.909 5.150 -0.241 RESID 526 (F): CA 58.345 58.345 58.737 -0.392 RESID 526 (F): CB 39.681 39.681 39.842 -0.161 RESID 526 (F): H 7.861 7.861 8.259 -0.398 RESID 527 (S): N 111.583 111.583 115.085 -3.502 RESID 527 (S): HA 4.308 4.308 4.697 -0.389 RESID 527 (S): CA 56.622 56.622 56.655 -0.033 RESID 527 (S): CB 64.804 64.804 64.530 0.274 RESID 527 (S): H 8.308 8.308 8.442 -0.134 RESID 528 (K): N 125.762 125.762 122.197 3.565 RESID 528 (K): HA 3.935 3.935 4.262 -0.327 RESID 528 (K): CA 56.234 56.234 57.200 -0.966 RESID 528 (K): CB 32.598 32.598 32.633 -0.035 RESID 528 (K): H 7.676 7.676 8.542 -0.866 RESID 529 (S): N 115.630 115.630 114.409 1.221 RESID 529 (S): HA 4.356 4.356 4.440 -0.084 RESID 529 (S): CA 58.359 58.359 58.329 0.030 RESID 529 (S): CB 64.509 64.509 63.954 0.555 RESID 529 (S): H 8.056 8.056 7.629 0.427 RESID 530 (T): N 113.182 113.182 109.137 4.045 RESID 530 (T): HA 4.338 4.338 4.755 -0.417 RESID 530 (T): CA 60.579 60.579 60.407 0.172 RESID 530 (T): CB 70.753 70.753 71.067 -0.314 RESID 530 (T): H 7.895 7.895 8.212 -0.317 N HA C CA CB H RESID 333 (S): 1.305 0.048 ----- -2.182 0.870 -0.073 RESID 334 (A): 4.922 -0.249 ----- 0.231 -0.743 0.470 RESID 335 (G): 1.886 ----- ----- 0.354 ----- -0.056 RESID 336 (G): -1.060 ----- ----- 0.223 ----- 0.368 RESID 337 (N): -3.097 -0.083 ----- 0.300 -3.496 -0.803 RESID 338 (T): -3.253 -0.034 ----- -1.286 1.535 -0.036 RESID 339 (V): 8.910 ----- ----- ----- -3.617 0.993 RESID 340 (L): 2.987 0.089 ----- -1.518 -0.665 0.583 RESID 341 (L): -5.587 0.143 ----- 0.075 -1.369 0.219 RESID 342 (V): 9.934 0.145 ----- -0.298 -1.637 0.745 RESID 343 (S): 2.116 0.522 ----- 0.945 0.388 0.500 RESID 344 (N): -2.223 -0.045 ----- 0.679 1.202 -0.636 RESID 345 (L): -4.381 -0.138 ----- -0.957 -0.148 0.520 RESID 346 (N): -0.772 -0.307 ----- -0.649 -0.601 -0.026 RESID 347 (E): 9.373 -0.081 ----- 1.219 1.100 0.283 RESID 348 (E): -0.251 -0.248 ----- 1.066 -0.776 -0.882 RESID 349 (M): -1.808 -0.197 ----- -1.571 -0.328 -1.175 RESID 350 (V): -6.665 -0.243 ----- 1.056 2.742 -0.039 RESID 351 (T): -6.464 0.458 ----- -5.075 ----- -0.817 RESID 352 (P): ----- -0.448 ----- 4.682 ----- ----- RESID 353 (Q): -3.731 -0.225 ----- -0.142 0.097 -0.615 RESID 354 (S): 0.156 -0.004 ----- -0.829 0.211 -0.238 RESID 355 (L): -0.571 -0.038 ----- -0.446 0.470 -0.354 RESID 356 (F): -0.406 -0.670 ----- 1.029 -0.840 0.608 RESID 357 (T): -1.352 -0.384 ----- 1.548 0.295 -0.253 RESID 358 (L): -5.661 -0.036 ----- 0.081 1.586 -0.037 RESID 359 (F): 0.029 -0.525 ----- 1.230 -0.880 0.345 RESID 360 (G): 0.496 ----- ----- -0.252 ----- -0.383 RESID 361 (V): -2.609 -0.862 ----- 0.999 -0.193 -0.681 RESID 362 (Y): -6.252 -0.279 ----- -0.279 2.270 -0.931 RESID 363 (G): -0.468 ----- ----- -0.521 ----- 0.068 RESID 364 (D): -3.679 -0.141 ----- -2.195 ----- -0.127 RESID 366 (Q): 1.045 -0.357 ----- -0.940 -3.010 0.646 RESID 367 (R): -3.064 0.807 ----- 0.130 0.808 -0.635 RESID 368 (V): 1.325 0.132 ----- 0.226 0.885 0.024 RESID 369 (K): 4.334 0.140 ----- -0.809 ----- 0.251 RESID 370 (I): 7.108 -0.257 ----- 2.649 -4.346 0.121 RESID 371 (L): 3.882 -0.844 ----- 0.797 ----- -1.034 RESID 376 (D): -9.284 -0.239 ----- -3.102 1.101 -0.796 RESID 377 (S): -4.319 0.701 ----- 0.484 2.749 -0.333 RESID 378 (A): -2.916 0.483 ----- -1.225 2.189 0.390 RESID 379 (L): -1.660 0.352 ----- -2.066 -2.683 0.357 RESID 380 (I): -4.183 -0.025 ----- -0.035 -0.679 -0.004 RESID 381 (Q): 1.038 0.298 ----- -0.990 0.760 0.181 RESID 382 (M): 4.180 0.503 ----- -0.419 -4.087 0.247 RESID 383 (A): -3.466 -0.295 ----- 2.547 0.989 -0.688 RESID 384 (D): -9.164 0.152 ----- -1.730 3.267 -1.205 RESID 385 (G): 0.924 ----- ----- 0.302 ----- 0.231 RESID 386 (N): 7.529 -0.259 ----- 2.585 -1.546 0.040 RESID 387 (Q): 2.364 -0.693 ----- 1.314 ----- 0.180 RESID 388 (S): -5.416 -0.200 ----- 0.588 -1.296 -0.793 RESID 389 (Q): -0.428 -0.453 ----- 0.705 1.027 -1.524 RESID 390 (L): -2.838 -0.345 ----- 0.801 1.844 -0.054 RESID 391 (A): -3.657 -0.662 ----- -0.120 0.071 -0.218 RESID 392 (M): -4.322 -0.599 ----- 1.855 1.166 -0.172 RESID 393 (N): -2.642 -0.271 ----- -0.446 -0.596 -0.128 RESID 394 (H): -3.819 0.083 ----- -1.628 0.412 -0.768 RESID 395 (L): -5.553 0.062 ----- -0.048 1.227 -0.321 RESID 396 (N): -3.716 -0.519 ----- 1.745 0.583 -0.691 RESID 397 (G): 7.867 ----- ----- 0.576 ----- 1.331 RESID 398 (Q): -2.596 0.024 ----- -1.225 -2.368 -0.644 RESID 399 (K): -0.658 0.602 ----- -1.911 2.462 0.279 RESID 400 (M): 8.474 -0.297 ----- -1.184 2.376 0.650 RESID 401 (Y): 10.956 -0.360 ----- -0.754 -5.028 2.585 RESID 402 (G): -4.806 ----- ----- 0.662 ----- 1.044 RESID 403 (K): 2.093 -0.052 ----- -1.045 0.587 -0.053 RESID 404 (I): -1.681 0.049 ----- -0.407 -0.406 -0.556 RESID 405 (I): 5.304 ----- ----- ----- 2.901 1.254 RESID 406 (R): -2.781 0.567 ----- -2.642 0.389 0.265 RESID 407 (V): -0.197 0.074 ----- -0.026 -1.910 0.630 RESID 408 (T): 2.944 0.091 ----- -0.862 0.285 -0.020 RESID 409 (L): -1.062 0.179 ----- -0.219 0.058 -0.355 RESID 410 (S): 3.539 -0.437 ----- 0.211 -0.399 0.300 RESID 414 (T): -5.327 -0.053 ----- -1.560 1.316 -0.393 RESID 415 (V): 1.891 -0.165 ----- -0.884 -0.989 0.227 RESID 416 (Q): 7.392 -0.223 ----- -0.065 0.688 0.114 RESID 417 (L): 3.300 0.292 ----- -2.944 1.217 0.121 RESID 418 (P): ----- -0.002 ----- -0.835 -0.371 ----- RESID 419 (R): 0.417 -0.187 ----- 1.024 -0.172 0.439 RESID 420 (E): 1.094 -0.083 ----- -0.974 -0.010 -0.313 RESID 421 (G): 5.199 ----- ----- 0.742 ----- 0.379 RESID 422 (L): 0.070 -0.671 ----- 0.028 -0.967 -0.043 RESID 423 (D): 0.768 0.210 ----- -1.781 0.605 -0.224 RESID 424 (D): 6.120 0.103 ----- -0.768 0.432 -0.193 RESID 425 (Q): 0.302 -0.459 ----- -0.350 -4.322 0.136 RESID 426 (G): -1.452 ----- ----- -0.164 ----- -0.097 RESID 427 (L): -1.477 -0.161 ----- -0.243 2.025 -0.296 RESID 428 (T): 5.198 0.695 ----- 0.306 -1.074 0.658 RESID 429 (K): 1.174 -0.136 ----- -1.359 2.720 0.057 RESID 430 (D): -1.754 0.141 ----- 0.703 3.341 -0.656 RESID 431 (F): 3.951 0.344 ----- 1.100 3.979 0.754 RESID 432 (G): -0.615 ----- ----- 0.536 ----- 0.103 RESID 433 (N): -2.225 0.173 ----- -1.053 -0.693 1.117 RESID 434 (S): 0.153 -0.291 ----- -3.449 1.206 -1.334 RESID 435 (P): ----- 0.085 ----- -0.664 ----- ----- RESID 436 (L): 6.217 -0.970 ----- 0.820 -0.773 0.539 RESID 437 (H): 1.282 -0.730 ----- 0.560 -2.830 -0.699 RESID 438 (R): 2.299 ----- ----- ----- ----- 0.488 RESID 439 (F): -1.892 -0.141 ----- 0.033 -1.381 1.059 RESID 443 (G): 0.266 ----- ----- -0.245 ----- 0.232 RESID 449 (N): -0.191 ----- ----- ----- ----- -0.727 RESID 450 (I): 8.008 0.207 ----- -2.206 0.399 -0.533 RESID 451 (F): 5.200 ----- ----- ----- -1.191 -0.570 RESID 453 (P): ----- -0.715 ----- 0.807 ----- ----- RESID 454 (S): -0.206 -0.110 ----- -1.841 0.110 -1.081 RESID 455 (A): -3.656 -0.423 ----- 0.014 -1.505 -0.365 RESID 456 (T): -2.293 -0.584 ----- 1.506 -2.579 0.467 RESID 457 (L): 1.888 0.143 ----- -2.044 1.576 -0.007 RESID 458 (H): -4.406 0.096 ----- -1.793 0.751 -0.344 RESID 459 (L): 8.099 0.354 ----- -0.130 -1.242 0.566 RESID 460 (S): -3.598 0.555 ----- 0.007 2.290 0.329 RESID 461 (N): -6.996 -0.283 ----- -0.144 -0.494 0.103 RESID 462 (I): 2.114 -0.384 ----- 0.120 0.492 0.053 RESID 464 (P): ----- -0.180 ----- -0.213 -0.121 ----- RESID 465 (S): -5.287 -0.345 ----- 0.328 -0.839 -0.836 RESID 466 (V): 1.776 -0.103 ----- 1.028 -1.495 0.050 RESID 467 (A): -0.245 0.194 ----- -1.527 0.320 0.897 RESID 468 (E): 2.555 -0.766 ----- 0.523 -1.049 0.260 RESID 469 (E): -0.698 -0.491 ----- 1.888 0.028 0.565 RESID 470 (D): -1.033 -0.511 ----- 2.001 -3.171 -0.922 RESID 471 (L): -3.829 0.085 ----- -0.810 ----- -1.466 RESID 472 (R): -0.196 -0.869 ----- 1.660 1.120 0.172 RESID 473 (T): -1.365 -0.273 ----- 1.050 0.488 0.262 RESID 474 (L): -0.491 -0.290 ----- 0.001 1.185 -0.279 RESID 475 (F): -4.111 -0.669 ----- 2.412 -0.115 -0.680 RESID 476 (A): 5.847 0.853 ----- 1.497 -0.290 1.133 RESID 477 (N): 2.092 -0.212 ----- 1.107 -2.056 0.325 RESID 478 (T): -4.902 -0.071 ----- -1.436 1.099 -0.337 RESID 479 (G): -1.494 ----- ----- -0.113 ----- 0.154 RESID 480 (G): -3.116 ----- ----- -0.754 ----- -0.891 RESID 481 (T): 2.623 -0.523 ----- -0.627 1.671 0.874 RESID 482 (V): 2.970 -0.090 ----- 0.459 -2.849 1.006 RESID 483 (K): 8.148 0.298 ----- -1.141 3.294 1.205 RESID 484 (A): -4.199 0.303 ----- -0.782 2.548 0.020 RESID 485 (F): -3.886 -0.803 ----- 1.753 1.353 0.156 RESID 486 (K): -0.471 -0.129 ----- 1.121 0.820 -0.596 RESID 487 (F): 5.000 -0.432 ----- 4.244 -0.203 1.313 RESID 492 (K): -2.706 ----- ----- ----- 1.150 -0.417 RESID 493 (M): -2.978 0.409 ----- -1.110 -4.437 0.081 RESID 494 (A): -0.143 ----- ----- ----- 2.203 0.162 RESID 495 (L): 2.748 -0.825 ----- 1.383 -0.021 -0.257 RESID 496 (L): 1.085 -0.345 ----- -0.919 -0.524 -0.563 RESID 497 (Q): 6.691 0.056 ----- -0.369 0.743 0.308 RESID 498 (M): 0.530 1.084 ----- -1.246 -3.011 0.360 RESID 499 (A): -5.254 -0.357 ----- 1.950 0.335 -0.515 RESID 500 (T): -8.492 0.281 ----- -2.679 ----- -0.315 RESID 501 (V): -3.078 -0.508 ----- 0.520 -0.554 0.027 RESID 502 (E): -0.813 -0.166 ----- 0.840 0.189 0.319 RESID 503 (E): 0.261 -0.311 ----- -0.069 -0.778 -0.823 RESID 504 (A): 0.244 0.005 ----- 0.304 1.010 -0.506 RESID 505 (I): -2.410 -0.453 ----- 1.624 0.511 0.005 RESID 506 (Q): -4.177 -0.542 ----- -0.306 0.482 -1.013 RESID 507 (A): -5.971 -0.234 ----- -0.132 -0.017 -0.291 RESID 508 (L): 1.943 -0.589 ----- 3.085 1.409 -0.023 RESID 509 (I): -5.165 -0.305 ----- 0.012 0.371 -0.223 RESID 510 (D): -3.324 -0.006 ----- 0.552 0.249 -0.361 RESID 511 (L): -2.467 -0.047 ----- -0.059 0.423 0.430 RESID 512 (H): 0.241 0.409 ----- 0.860 0.809 0.646 RESID 513 (N): 9.097 -0.457 ----- 2.609 0.129 0.584 RESID 514 (Y): 0.865 -0.806 ----- 3.699 2.222 0.677 RESID 515 (N): 5.083 -0.778 ----- -0.198 -3.815 -0.566 RESID 516 (L): 7.404 0.103 ----- -0.645 3.894 -0.408 RESID 517 (G): 1.849 ----- ----- -0.336 ----- 0.071 RESID 518 (E): -3.002 -0.391 ----- -1.078 -0.992 -0.108 RESID 519 (N): -1.596 -0.693 ----- 2.073 -0.330 1.000 RESID 520 (H): -2.542 0.301 ----- -1.385 1.240 0.024 RESID 521 (H): 7.964 0.774 ----- -1.581 0.156 0.168 RESID 522 (L): ----- 0.161 ----- -2.113 0.670 ----- RESID 523 (R): 13.481 0.991 ----- 0.220 -0.626 0.583 RESID 524 (V): 7.670 -0.165 ----- 0.237 -0.151 2.722 RESID 525 (S): 2.340 -0.125 ----- 0.487 0.330 0.011 RESID 526 (F): -1.288 -0.241 ----- -0.392 -0.161 -0.398 RESID 527 (S): -3.502 -0.389 ----- -0.033 0.274 -0.134 RESID 528 (K): 3.565 -0.327 ----- -0.966 -0.035 -0.866 RESID 529 (S): 1.221 -0.084 ----- 0.030 0.555 0.427 RESID 530 (T): 4.045 -0.417 ----- 0.172 -0.314 -0.317 DATA CS_STAT_INFO N RMS: 4.280 ppm Count: 171 Average Difference: -0.156 +/- 4.290 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 184 Average Difference: 0.115 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.401 ppm Count: 170 Average Difference: 0.023 +/- 1.405 ppm DATA CS_STAT_INFO CB RMS: 1.704 ppm Count: 151 Average Difference: -0.020 +/- 1.709 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 171 Average Difference: -0.008 +/- 0.650 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 332 (V): N 118.436 118.436 115.702 2.734 RESID 332 (V): HA 4.090 4.090 4.530 -0.440 RESID 332 (V): CA 62.221 62.221 59.390 2.831 RESID 332 (V): CB 32.555 32.555 34.750 -2.195 RESID 332 (V): H 8.152 8.152 7.241 0.911 RESID 333 (S): N 118.633 118.633 116.828 1.805 RESID 333 (S): HA 4.393 4.393 4.332 0.061 RESID 333 (S): CA 57.748 57.748 60.056 -2.308 RESID 333 (S): CB 63.948 63.948 63.115 0.833 RESID 333 (S): H 8.330 8.330 8.896 -0.566 RESID 334 (A): N 125.671 125.671 120.770 4.901 RESID 334 (A): HA 4.280 4.280 4.545 -0.265 RESID 334 (A): CA 52.671 52.671 52.573 0.098 RESID 334 (A): CB 19.334 19.334 20.331 -0.997 RESID 334 (A): H 8.302 8.302 7.874 0.428 RESID 335 (G): N 106.835 106.835 104.788 2.047 RESID 335 (G): CA 45.204 45.204 45.148 0.056 RESID 335 (G): H 8.216 8.216 8.098 0.118 RESID 336 (G): N 107.412 107.412 109.061 -1.649 RESID 336 (G): CA 45.221 45.221 45.425 -0.204 RESID 336 (G): H 8.117 8.117 7.874 0.243 RESID 337 (N): N 116.088 116.088 118.069 -1.981 RESID 337 (N): HA 4.771 4.771 4.844 -0.073 RESID 337 (N): CA 53.610 53.610 52.732 0.878 RESID 337 (N): CB 37.748 37.748 40.144 -2.396 RESID 337 (N): H 8.468 8.468 9.180 -0.712 RESID 338 (T): N 107.842 107.842 111.626 -3.784 RESID 338 (T): HA 3.999 3.999 4.136 -0.137 RESID 338 (T): CA 62.393 62.393 63.297 -0.904 RESID 338 (T): CB 69.303 69.303 68.633 0.670 RESID 338 (T): H 8.064 8.064 7.811 0.253 RESID 339 (V): N 121.584 121.584 113.429 8.155 RESID 339 (V): CB 32.196 32.196 35.164 -2.968 RESID 339 (V): H 8.432 8.432 7.264 1.168 RESID 340 (L): N 127.153 127.153 123.325 3.828 RESID 340 (L): HA 4.776 4.776 4.740 0.036 RESID 340 (L): CA 52.754 52.754 54.090 -1.336 RESID 340 (L): CB 44.527 44.527 45.964 -1.437 RESID 340 (L): H 9.169 9.169 8.871 0.298 RESID 341 (L): N 122.293 122.293 126.362 -4.069 RESID 341 (L): HA 5.043 5.043 5.053 -0.010 RESID 341 (L): CA 53.937 53.937 52.953 0.984 RESID 341 (L): CB 43.440 43.440 46.019 -2.579 RESID 341 (L): H 9.002 9.002 8.942 0.060 RESID 342 (V): N 128.575 128.575 119.375 9.200 RESID 342 (V): HA 5.284 5.284 5.152 0.132 RESID 342 (V): CA 59.533 59.533 59.695 -0.162 RESID 342 (V): CB 33.631 33.631 35.291 -1.659 RESID 342 (V): H 9.443 9.443 8.689 0.754 RESID 343 (S): N 119.193 119.193 117.691 1.502 RESID 343 (S): HA 5.434 5.434 4.873 0.561 RESID 343 (S): CA 57.054 57.054 55.335 1.719 RESID 343 (S): CB 66.320 66.320 65.082 1.238 RESID 343 (S): H 9.365 9.365 8.780 0.585 RESID 344 (N): N 116.394 116.394 118.873 -2.479 RESID 344 (N): HA 4.331 4.331 4.353 -0.022 RESID 344 (N): CA 54.458 54.458 53.752 0.706 RESID 344 (N): CB 39.089 39.089 37.692 1.397 RESID 344 (N): H 8.072 8.072 8.752 -0.680 RESID 345 (L): N 111.879 111.879 116.441 -4.562 RESID 345 (L): HA 4.143 4.143 4.287 -0.144 RESID 345 (L): CA 53.770 53.770 54.522 -0.752 RESID 345 (L): CB 42.368 42.368 42.468 -0.100 RESID 345 (L): H 8.658 8.658 8.005 0.653 RESID 346 (N): N 115.665 115.665 115.808 -0.143 RESID 346 (N): HA 4.413 4.413 4.732 -0.319 RESID 346 (N): CA 52.409 52.409 52.946 -0.537 RESID 346 (N): CB 38.190 38.190 38.980 -0.790 RESID 346 (N): H 8.315 8.315 8.276 0.039 RESID 347 (E): N 126.441 126.441 117.254 9.187 RESID 347 (E): HA 3.837 3.837 3.904 -0.067 RESID 347 (E): CA 58.990 58.990 57.829 1.161 RESID 347 (E): CB 29.510 29.510 28.559 0.951 RESID 347 (E): H 9.104 9.104 8.656 0.448 RESID 348 (E): N 114.766 114.766 114.998 -0.232 RESID 348 (E): HA 4.130 4.130 4.450 -0.320 RESID 348 (E): CA 57.573 57.573 56.859 0.714 RESID 348 (E): CB 30.426 30.426 31.026 -0.600 RESID 348 (E): H 7.785 7.785 8.724 -0.939 RESID 349 (M): N 112.793 112.793 114.426 -1.633 RESID 349 (M): HA 4.384 4.384 4.599 -0.215 RESID 349 (M): CA 54.717 54.717 56.349 -1.632 RESID 349 (M): CB 34.761 34.761 35.228 -0.467 RESID 349 (M): H 6.924 6.924 8.087 -1.163 RESID 350 (V): N 116.816 116.816 122.708 -5.892 RESID 350 (V): HA 3.835 3.835 3.967 -0.132 RESID 350 (V): CA 64.331 64.331 63.443 0.888 RESID 350 (V): CB 31.894 31.894 29.680 2.214 RESID 350 (V): H 7.763 7.763 7.706 0.057 RESID 351 (T): N 112.273 112.273 117.208 -4.935 RESID 351 (T): HA 4.876 4.876 4.416 0.460 RESID 351 (T): CA 58.264 58.264 62.912 -4.648 RESID 351 (T): H 7.292 7.292 8.144 -0.852 RESID 352 (P): HA 4.189 4.189 4.600 -0.411 RESID 352 (P): CA 66.940 66.940 62.491 4.449 RESID 353 (Q): N 114.210 114.210 117.845 -3.635 RESID 353 (Q): HA 4.033 4.033 4.163 -0.130 RESID 353 (Q): CA 59.273 59.273 59.481 -0.208 RESID 353 (Q): CB 27.519 27.519 27.706 -0.187 RESID 353 (Q): H 8.345 8.345 8.899 -0.554 RESID 354 (S): N 115.284 115.284 115.117 0.167 RESID 354 (S): HA 4.414 4.414 4.255 0.159 RESID 354 (S): CA 60.544 60.544 61.468 -0.924 RESID 354 (S): CB 63.176 63.176 62.985 0.191 RESID 354 (S): H 8.188 8.188 8.416 -0.228 RESID 355 (L): N 120.373 120.373 120.879 -0.506 RESID 355 (L): HA 4.199 4.199 4.178 0.021 RESID 355 (L): CA 57.690 57.690 57.997 -0.307 RESID 355 (L): CB 41.912 41.912 41.130 0.782 RESID 355 (L): H 7.207 7.207 7.623 -0.416 RESID 356 (F): N 119.330 119.330 117.785 1.545 RESID 356 (F): HA 3.654 3.654 4.193 -0.539 RESID 356 (F): CA 61.539 61.539 62.459 -0.919 RESID 356 (F): CB 38.299 38.299 38.703 -0.404 RESID 356 (F): H 8.386 8.386 7.808 0.578 RESID 357 (T): N 114.690 114.690 115.371 -0.681 RESID 357 (T): HA 3.460 3.460 4.301 -0.841 RESID 357 (T): CA 66.041 66.041 64.805 1.236 RESID 357 (T): CB 68.582 68.582 68.730 -0.148 RESID 357 (T): H 8.409 8.409 8.413 -0.004 RESID 358 (L): N 118.626 118.626 124.425 -5.799 RESID 358 (L): HA 3.920 3.920 4.008 -0.088 RESID 358 (L): CA 58.493 58.493 58.479 0.014 RESID 358 (L): CB 42.853 42.853 41.317 1.536 RESID 358 (L): H 7.857 7.857 8.072 -0.215 RESID 359 (F): N 113.525 113.525 113.570 -0.045 RESID 359 (F): HA 3.808 3.808 4.400 -0.592 RESID 359 (F): CA 61.696 61.696 60.370 1.326 RESID 359 (F): CB 37.617 37.617 38.506 -0.889 RESID 359 (F): H 8.560 8.560 8.161 0.399 RESID 360 (G): N 107.015 107.015 106.775 0.240 RESID 360 (G): CA 45.118 45.118 45.789 -0.671 RESID 360 (G): H 7.369 7.369 7.960 -0.591 RESID 361 (V): N 117.398 117.398 120.467 -3.069 RESID 361 (V): HA 3.130 3.130 4.390 -1.260 RESID 361 (V): CA 65.171 65.171 64.414 0.757 RESID 361 (V): CB 32.535 32.535 32.626 -0.091 RESID 361 (V): H 6.841 6.841 7.769 -0.928 RESID 362 (Y): N 111.888 111.888 117.666 -5.778 RESID 362 (Y): HA 4.292 4.292 4.583 -0.291 RESID 362 (Y): CA 59.403 59.403 59.695 -0.292 RESID 362 (Y): CB 40.764 40.764 38.561 2.203 RESID 362 (Y): H 7.156 7.156 8.288 -1.132 RESID 363 (G): N 103.160 103.160 103.649 -0.489 RESID 363 (G): CA 43.894 43.894 43.850 0.044 RESID 363 (G): H 7.473 7.473 7.209 0.264 RESID 364 (D): N 116.898 116.898 118.654 -1.756 RESID 364 (D): HA 4.384 4.384 4.550 -0.166 RESID 364 (D): CA 52.647 52.647 54.208 -1.561 RESID 364 (D): H 8.083 8.083 7.587 0.496 RESID 366 (Q): N 125.155 125.155 123.887 1.268 RESID 366 (Q): HA 4.317 4.317 4.440 -0.123 RESID 366 (Q): CA 56.211 56.211 57.185 -0.974 RESID 366 (Q): CB 29.211 29.211 30.760 -1.549 RESID 366 (Q): H 9.638 9.638 8.932 0.706 RESID 367 (R): N 112.164 112.164 114.524 -2.360 RESID 367 (R): HA 5.321 5.321 4.552 0.769 RESID 367 (R): CA 55.519 55.519 55.587 -0.068 RESID 367 (R): CB 35.695 35.695 34.837 0.858 RESID 367 (R): H 7.426 7.426 7.963 -0.537 RESID 368 (V): N 119.377 119.377 117.596 1.781 RESID 368 (V): HA 4.888 4.888 4.314 0.574 RESID 368 (V): CA 60.991 60.991 61.136 -0.145 RESID 368 (V): CB 37.192 37.192 36.199 0.993 RESID 368 (V): H 8.564 8.564 8.714 -0.150 RESID 369 (K): N 126.587 126.587 122.364 4.223 RESID 369 (K): HA 5.035 5.035 4.957 0.078 RESID 369 (K): CA 54.619 54.619 55.402 -0.783 RESID 369 (K): H 9.065 9.065 8.619 0.446 RESID 370 (I): N 128.806 128.806 123.387 5.419 RESID 370 (I): HA 4.065 4.065 4.356 -0.291 RESID 370 (I): CA 62.798 62.798 60.237 2.561 RESID 370 (I): CB 37.505 37.505 41.101 -3.596 RESID 370 (I): H 8.832 8.832 8.864 -0.032 RESID 371 (L): N 127.476 127.476 125.845 1.631 RESID 371 (L): HA 3.937 3.937 4.814 -0.877 RESID 371 (L): CA 55.179 55.179 53.841 1.338 RESID 371 (L): H 8.020 8.020 8.698 -0.678 RESID 376 (D): N 113.413 113.413 123.359 -9.946 RESID 376 (D): HA 4.406 4.406 4.806 -0.400 RESID 376 (D): CA 52.543 52.543 55.150 -2.607 RESID 376 (D): CB 41.506 41.506 41.478 0.028 RESID 376 (D): H 7.764 7.764 8.551 -0.787 RESID 377 (S): N 114.345 114.345 115.976 -1.631 RESID 377 (S): HA 5.792 5.792 5.055 0.737 RESID 377 (S): CA 57.539 57.539 57.223 0.316 RESID 377 (S): CB 68.010 68.010 66.850 1.160 RESID 377 (S): H 8.378 8.378 8.762 -0.384 RESID 378 (A): N 120.230 120.230 121.275 -1.045 RESID 378 (A): HA 5.170 5.170 4.715 0.455 RESID 378 (A): CA 50.108 50.108 51.462 -1.354 RESID 378 (A): CB 24.307 24.307 22.312 1.995 RESID 378 (A): H 9.189 9.189 8.787 0.402 RESID 379 (L): N 118.025 118.025 121.097 -3.072 RESID 379 (L): HA 5.450 5.450 5.206 0.244 RESID 379 (L): CA 52.336 52.336 54.511 -2.175 RESID 379 (L): CB 44.445 44.445 45.791 -1.346 RESID 379 (L): H 8.859 8.859 8.326 0.533 RESID 380 (I): N 119.985 119.985 124.514 -4.529 RESID 380 (I): HA 4.520 4.520 4.359 0.161 RESID 380 (I): CA 59.377 59.377 59.497 -0.120 RESID 380 (I): CB 40.730 40.730 41.889 -1.159 RESID 380 (I): H 8.842 8.842 9.049 -0.207 RESID 381 (Q): N 126.746 126.746 119.370 7.376 RESID 381 (Q): HA 4.956 4.956 4.754 0.202 RESID 381 (Q): CA 54.377 54.377 54.818 -0.441 RESID 381 (Q): CB 31.211 31.211 32.475 -1.264 RESID 381 (Q): H 8.647 8.647 8.550 0.097 RESID 382 (M): N 124.864 124.864 120.455 4.409 RESID 382 (M): HA 5.228 5.228 4.718 0.510 RESID 382 (M): CA 53.089 53.089 54.177 -1.088 RESID 382 (M): CB 32.829 32.829 37.421 -4.592 RESID 382 (M): H 8.870 8.870 8.592 0.278 RESID 383 (A): N 118.520 118.520 121.995 -3.475 RESID 383 (A): HA 4.004 4.004 4.356 -0.352 RESID 383 (A): CA 55.041 55.041 51.878 3.163 RESID 383 (A): CB 19.855 19.855 18.858 0.997 RESID 383 (A): H 7.535 7.535 8.590 -1.055 RESID 384 (D): N 107.044 107.044 116.174 -9.130 RESID 384 (D): HA 4.441 4.441 4.253 0.188 RESID 384 (D): CA 52.858 52.858 54.624 -1.766 RESID 384 (D): CB 42.160 42.160 38.813 3.347 RESID 384 (D): H 7.049 7.049 7.899 -0.850 RESID 385 (G): N 104.559 104.559 104.443 0.116 RESID 385 (G): CA 45.869 45.869 45.706 0.163 RESID 385 (G): H 8.707 8.707 8.439 0.268 RESID 386 (N): N 121.978 121.978 113.969 8.009 RESID 386 (N): HA 4.459 4.459 4.754 -0.295 RESID 386 (N): CA 55.920 55.920 54.039 1.881 RESID 386 (N): CB 38.034 38.034 39.715 -1.681 RESID 386 (N): H 8.443 8.443 8.155 0.288 RESID 387 (Q): N 119.918 119.918 116.167 3.751 RESID 387 (Q): HA 3.860 3.860 4.540 -0.680 RESID 387 (Q): CA 59.168 59.168 57.618 1.550 RESID 387 (Q): H 8.608 8.608 8.467 0.141 RESID 388 (S): N 111.772 111.772 118.736 -6.964 RESID 388 (S): HA 4.063 4.063 4.388 -0.325 RESID 388 (S): CA 61.598 61.598 61.388 0.210 RESID 388 (S): CB 61.327 61.327 62.457 -1.130 RESID 388 (S): H 7.687 7.687 8.665 -0.978 RESID 389 (Q): N 119.765 119.765 120.885 -1.120 RESID 389 (Q): HA 3.757 3.757 4.132 -0.375 RESID 389 (Q): CA 59.390 59.390 58.804 0.586 RESID 389 (Q): CB 28.239 28.239 27.030 1.209 RESID 389 (Q): H 7.313 7.313 8.767 -1.454 RESID 390 (L): N 119.151 119.151 120.875 -1.724 RESID 390 (L): HA 3.809 3.809 4.165 -0.356 RESID 390 (L): CA 58.206 58.206 57.522 0.684 RESID 390 (L): CB 42.739 42.739 40.735 2.004 RESID 390 (L): H 7.873 7.873 7.999 -0.126 RESID 391 (A): N 117.955 117.955 122.428 -4.473 RESID 391 (A): HA 3.488 3.488 4.088 -0.600 RESID 391 (A): CA 55.101 55.101 55.223 -0.122 RESID 391 (A): CB 18.596 18.596 18.728 -0.132 RESID 391 (A): H 8.126 8.126 8.224 -0.098 RESID 392 (M): N 115.175 115.175 117.807 -2.632 RESID 392 (M): HA 3.607 3.607 4.059 -0.452 RESID 392 (M): CA 60.013 60.013 60.011 0.002 RESID 392 (M): CB 33.087 33.087 32.529 0.558 RESID 392 (M): H 8.004 8.004 8.601 -0.597 RESID 393 (N): N 114.643 114.643 116.869 -2.226 RESID 393 (N): HA 4.147 4.147 4.455 -0.308 RESID 393 (N): CA 55.844 55.844 56.180 -0.336 RESID 393 (N): CB 38.108 38.108 38.732 -0.624 RESID 393 (N): H 8.059 8.059 8.123 -0.064 RESID 394 (H): N 113.378 113.378 117.159 -3.781 RESID 394 (H): HA 4.569 4.569 4.524 0.045 RESID 394 (H): CA 57.436 57.436 59.129 -1.693 RESID 394 (H): CB 31.380 31.380 31.083 0.297 RESID 394 (H): H 7.410 7.410 8.195 -0.785 RESID 395 (L): N 113.636 113.636 119.462 -5.826 RESID 395 (L): HA 4.311 4.311 4.182 0.129 RESID 395 (L): CA 54.959 54.959 55.036 -0.077 RESID 395 (L): CB 42.445 42.445 41.234 1.211 RESID 395 (L): H 7.928 7.928 8.307 -0.379 RESID 396 (N): N 114.468 114.468 118.112 -3.644 RESID 396 (N): HA 4.192 4.192 4.693 -0.501 RESID 396 (N): CA 56.494 56.494 54.697 1.796 RESID 396 (N): CB 39.606 39.606 38.994 0.612 RESID 396 (N): H 7.337 7.337 7.999 -0.662 RESID 397 (G): N 113.631 113.631 105.771 7.860 RESID 397 (G): CA 45.912 45.912 45.344 0.568 RESID 397 (G): H 8.691 8.691 7.324 1.367 RESID 398 (Q): N 116.743 116.743 119.090 -2.347 RESID 398 (Q): HA 4.304 4.304 4.290 0.014 RESID 398 (Q): CA 53.727 53.727 54.853 -1.126 RESID 398 (Q): CB 27.520 27.520 29.882 -2.362 RESID 398 (Q): H 7.289 7.289 7.923 -0.634 RESID 399 (K): N 118.871 118.871 119.680 -0.809 RESID 399 (K): HA 4.893 4.893 4.298 0.595 RESID 399 (K): CA 55.338 55.338 57.249 -1.911 RESID 399 (K): CB 34.045 34.045 31.590 2.455 RESID 399 (K): H 8.548 8.548 8.291 0.257 RESID 400 (M): N 121.680 121.680 113.001 8.679 RESID 400 (M): HA 4.283 4.283 4.683 -0.400 RESID 400 (M): CA 54.234 54.234 54.908 -0.674 RESID 400 (M): CB 34.079 34.079 31.862 2.217 RESID 400 (M): H 8.832 8.832 8.188 0.644 RESID 401 (Y): N 129.838 129.838 118.750 11.088 RESID 401 (Y): HA 4.367 4.367 4.694 -0.327 RESID 401 (Y): CA 58.517 58.517 59.332 -0.815 RESID 401 (Y): CB 36.199 36.199 41.238 -5.039 RESID 401 (Y): H 10.355 10.355 7.796 2.559 RESID 402 (G): N 102.206 102.206 107.166 -4.960 RESID 402 (G): CA 45.793 45.793 45.120 0.673 RESID 402 (G): H 9.111 9.111 8.073 1.038 RESID 403 (K): N 119.554 119.554 117.504 2.050 RESID 403 (K): HA 4.534 4.534 4.583 -0.049 RESID 403 (K): CA 53.944 53.944 55.104 -1.160 RESID 403 (K): CB 35.262 35.262 34.744 0.518 RESID 403 (K): H 7.511 7.511 7.568 -0.057 RESID 404 (I): N 120.369 120.369 121.934 -1.565 RESID 404 (I): HA 4.028 4.028 3.985 0.043 RESID 404 (I): CA 60.763 60.763 61.167 -0.404 RESID 404 (I): CB 36.887 36.887 37.280 -0.393 RESID 404 (I): H 8.337 8.337 8.914 -0.577 RESID 405 (I): N 125.586 125.586 119.702 5.884 RESID 405 (I): CB 39.713 39.713 36.838 2.875 RESID 405 (I): H 8.724 8.724 7.482 1.242 RESID 406 (R): N 121.668 121.668 124.631 -2.963 RESID 406 (R): HA 5.055 5.055 4.511 0.544 RESID 406 (R): CA 53.736 53.736 56.268 -2.532 RESID 406 (R): CB 31.596 31.596 31.193 0.403 RESID 406 (R): H 8.154 8.154 7.885 0.269 RESID 407 (V): N 124.189 124.189 125.124 -0.935 RESID 407 (V): HA 4.992 4.992 5.039 -0.047 RESID 407 (V): CA 61.249 61.249 61.349 -0.100 RESID 407 (V): CB 34.454 34.454 36.466 -2.012 RESID 407 (V): H 8.915 8.915 8.128 0.787 RESID 408 (T): N 117.424 117.424 116.197 1.227 RESID 408 (T): HA 4.719 4.719 4.675 0.044 RESID 408 (T): CA 59.339 59.339 60.826 -1.487 RESID 408 (T): CB 71.919 71.919 71.917 0.002 RESID 408 (T): H 8.883 8.883 8.856 0.027 RESID 409 (L): N 120.939 120.939 123.153 -2.214 RESID 409 (L): HA 4.427 4.427 4.229 0.198 RESID 409 (L): CA 55.004 55.004 55.001 0.003 RESID 409 (L): CB 42.524 42.524 41.724 0.800 RESID 409 (L): H 8.268 8.268 8.615 -0.347 RESID 410 (S): N 118.432 118.432 120.548 -2.116 RESID 410 (S): HA 4.305 4.305 4.248 0.057 RESID 410 (S): CA 57.162 57.162 59.220 -2.058 RESID 410 (S): CB 64.100 64.100 63.772 0.328 RESID 410 (S): H 8.428 8.428 8.550 -0.122 RESID 414 (T): N 108.862 108.862 110.356 -1.494 RESID 414 (T): HA 4.136 4.136 4.130 0.006 RESID 414 (T): CA 59.816 59.816 61.805 -1.989 RESID 414 (T): CB 70.800 70.800 69.124 1.676 RESID 414 (T): H 7.507 7.507 8.133 -0.626 RESID 415 (V): N 121.621 121.621 120.477 1.144 RESID 415 (V): HA 3.822 3.822 3.900 -0.078 RESID 415 (V): CA 61.506 61.506 63.223 -1.717 RESID 415 (V): CB 32.010 32.010 32.947 -0.938 RESID 415 (V): H 8.146 8.146 8.260 -0.114 RESID 416 (Q): N 125.218 125.218 118.444 6.774 RESID 416 (Q): HA 4.094 4.094 4.324 -0.230 RESID 416 (Q): CA 55.773 55.773 55.874 -0.101 RESID 416 (Q): CB 29.525 29.525 28.846 0.679 RESID 416 (Q): H 8.330 8.330 8.209 0.121 RESID 417 (L): N 123.766 123.766 120.928 2.838 RESID 417 (L): HA 4.438 4.438 4.146 0.292 RESID 417 (L): CA 52.059 52.059 54.584 -2.525 RESID 417 (L): CB 40.725 40.725 40.572 0.153 RESID 417 (L): H 8.331 8.331 8.137 0.194 RESID 418 (P): HA 4.320 4.320 4.350 -0.030 RESID 418 (P): CA 62.898 62.898 63.619 -0.721 RESID 418 (P): CB 31.775 31.775 32.028 -0.253 RESID 419 (R): N 120.079 120.079 119.612 0.467 RESID 419 (R): HA 4.143 4.143 4.367 -0.224 RESID 419 (R): CA 56.001 56.001 54.874 1.127 RESID 419 (R): CB 30.528 30.528 30.743 -0.215 RESID 419 (R): H 8.312 8.312 7.868 0.444 RESID 420 (E): N 120.304 120.304 118.481 1.823 RESID 420 (E): HA 4.044 4.044 4.132 -0.088 RESID 420 (E): CA 57.510 57.510 58.086 -0.576 RESID 420 (E): CB 29.326 29.326 29.417 -0.091 RESID 420 (E): H 8.373 8.373 8.651 -0.278 RESID 421 (G): N 110.113 110.113 106.251 3.862 RESID 421 (G): CA 45.492 45.492 44.739 0.753 RESID 421 (G): H 8.435 8.435 8.171 0.264 RESID 422 (L): N 120.215 120.215 119.847 0.368 RESID 422 (L): HA 4.328 4.328 5.112 -0.784 RESID 422 (L): CA 54.684 54.684 53.952 0.732 RESID 422 (L): CB 42.529 42.529 42.279 0.250 RESID 422 (L): H 7.790 7.790 7.945 -0.155 RESID 423 (D): N 119.671 119.671 118.912 0.759 RESID 423 (D): HA 4.522 4.522 4.340 0.182 RESID 423 (D): CA 53.814 53.814 55.616 -1.802 RESID 423 (D): CB 41.016 41.016 40.465 0.551 RESID 423 (D): H 8.245 8.245 8.585 -0.340 RESID 424 (D): N 120.793 120.793 115.164 5.629 RESID 424 (D): HA 4.445 4.445 4.359 0.086 RESID 424 (D): CA 54.392 54.392 55.328 -0.936 RESID 424 (D): CB 40.887 40.887 40.354 0.533 RESID 424 (D): H 8.216 8.216 8.668 -0.452 RESID 425 (Q): N 117.191 117.191 116.814 0.377 RESID 425 (Q): HA 4.105 4.105 4.566 -0.461 RESID 425 (Q): CA 56.115 56.115 56.462 -0.347 RESID 425 (Q): CB 27.199 27.199 31.493 -4.294 RESID 425 (Q): H 8.380 8.380 8.194 0.186 RESID 426 (G): N 106.974 106.974 108.614 -1.640 RESID 426 (G): CA 45.359 45.359 45.616 -0.257 RESID 426 (G): H 8.240 8.240 8.350 -0.110 RESID 427 (L): N 119.079 119.079 120.186 -1.107 RESID 427 (L): HA 4.296 4.296 4.473 -0.177 RESID 427 (L): CA 55.145 55.145 55.455 -0.310 RESID 427 (L): CB 42.185 42.185 40.176 2.009 RESID 427 (L): H 7.842 7.842 8.151 -0.309 RESID 428 (T): N 114.326 114.326 110.233 4.093 RESID 428 (T): HA 5.180 5.180 4.650 0.530 RESID 428 (T): CA 60.733 60.733 60.842 -0.109 RESID 428 (T): CB 69.920 69.920 71.683 -1.763 RESID 428 (T): H 8.031 8.031 7.480 0.551 RESID 429 (K): N 122.898 122.898 119.717 3.181 RESID 429 (K): HA 4.257 4.257 4.856 -0.599 RESID 429 (K): CA 54.434 54.434 56.097 -1.663 RESID 429 (K): CB 36.499 36.499 37.244 -0.745 RESID 429 (K): H 8.787 8.787 9.008 -0.221 RESID 430 (D): N 123.273 123.273 121.589 1.684 RESID 430 (D): HA 4.745 4.745 5.014 -0.269 RESID 430 (D): CA 53.195 53.195 52.834 0.361 RESID 430 (D): CB 43.175 43.175 40.877 2.298 RESID 430 (D): H 8.327 8.327 9.098 -0.771 RESID 431 (F): N 123.916 123.916 120.043 3.873 RESID 431 (F): HA 4.518 4.518 4.489 0.029 RESID 431 (F): CA 57.200 57.200 56.846 0.354 RESID 431 (F): CB 40.944 40.944 37.443 3.501 RESID 431 (F): H 8.723 8.723 8.905 -0.182 RESID 432 (G): N 108.085 108.085 108.186 -0.101 RESID 432 (G): CA 47.309 47.309 46.313 0.996 RESID 432 (G): H 8.741 8.741 7.644 1.097 RESID 433 (N): N 117.492 117.492 118.130 -0.638 RESID 433 (N): HA 4.772 4.772 4.602 0.170 RESID 433 (N): CA 53.187 53.187 53.642 -0.455 RESID 433 (N): CB 38.024 38.024 39.090 -1.066 RESID 433 (N): H 8.907 8.907 8.075 0.832 RESID 434 (S): N 113.570 113.570 114.535 -0.965 RESID 434 (S): HA 4.336 4.336 4.387 -0.051 RESID 434 (S): CA 56.275 56.275 58.824 -2.549 RESID 434 (S): CB 63.723 63.723 62.400 1.323 RESID 434 (S): H 7.217 7.217 8.310 -1.093 RESID 435 (P): HA 4.505 4.505 4.430 0.075 RESID 435 (P): CA 63.360 63.360 64.338 -0.978 RESID 436 (L): N 116.190 116.190 110.060 6.130 RESID 436 (L): HA 4.223 4.223 5.360 -1.137 RESID 436 (L): CA 54.521 54.521 53.682 0.839 RESID 436 (L): CB 41.964 41.964 42.771 -0.807 RESID 436 (L): H 8.180 8.180 7.660 0.520 RESID 437 (H): N 120.084 120.084 118.777 1.307 RESID 437 (H): HA 4.408 4.408 5.127 -0.719 RESID 437 (H): CA 56.135 56.135 55.893 0.242 RESID 437 (H): CB 31.500 31.500 33.680 -2.180 RESID 437 (H): H 7.079 7.079 7.819 -0.740 RESID 438 (R): N 123.100 123.100 120.701 2.399 RESID 438 (R): H 9.419 9.419 8.405 1.014 RESID 439 (F): N 118.182 118.182 121.426 -3.244 RESID 439 (F): HA 4.327 4.327 4.473 -0.146 RESID 439 (F): CA 58.654 58.654 57.942 0.712 RESID 439 (F): CB 37.270 37.270 39.416 -2.146 RESID 439 (F): H 9.546 9.546 8.008 1.538 RESID 443 (G): N 108.659 108.659 108.383 0.276 RESID 443 (G): CA 44.948 44.948 44.776 0.172 RESID 443 (G): H 8.487 8.487 8.348 0.139 RESID 449 (N): N 117.354 117.354 116.858 0.496 RESID 449 (N): H 7.701 7.701 7.760 -0.059 RESID 450 (I): N 119.490 119.490 110.634 8.856 RESID 450 (I): HA 3.925 3.925 3.862 0.063 RESID 450 (I): CA 60.361 60.361 62.834 -2.473 RESID 450 (I): CB 37.986 37.986 37.686 0.300 RESID 450 (I): H 7.248 7.248 8.042 -0.794 RESID 451 (F): N 124.548 124.548 119.794 4.754 RESID 451 (F): CB 40.010 40.010 40.213 -0.203 RESID 451 (F): H 7.718 7.718 8.329 -0.611 RESID 453 (P): HA 1.450 1.450 2.400 -0.950 RESID 453 (P): CA 62.380 62.380 63.031 -0.651 RESID 454 (S): N 116.618 116.618 117.864 -1.246 RESID 454 (S): HA 4.415 4.415 4.542 -0.127 RESID 454 (S): CA 55.657 55.657 57.377 -1.720 RESID 454 (S): CB 65.778 65.778 65.875 -0.097 RESID 454 (S): H 6.517 6.517 7.643 -1.126 RESID 455 (A): N 119.555 119.555 123.282 -3.727 RESID 455 (A): HA 4.016 4.016 4.458 -0.442 RESID 455 (A): CA 53.527 53.527 53.397 0.130 RESID 455 (A): CB 18.032 18.032 19.452 -1.420 RESID 455 (A): H 8.333 8.333 8.714 -0.381 RESID 456 (T): N 111.646 111.646 113.948 -2.302 RESID 456 (T): HA 4.432 4.432 5.059 -0.627 RESID 456 (T): CA 62.792 62.792 61.154 1.638 RESID 456 (T): CB 68.470 68.470 71.211 -2.741 RESID 456 (T): H 8.004 8.004 7.528 0.476 RESID 457 (L): N 126.262 126.262 123.596 2.666 RESID 457 (L): HA 4.840 4.840 4.647 0.193 RESID 457 (L): CA 52.152 52.152 54.266 -2.114 RESID 457 (L): CB 44.472 44.472 42.855 1.617 RESID 457 (L): H 9.281 9.281 9.291 -0.010 RESID 458 (H): N 120.612 120.612 125.155 -4.543 RESID 458 (H): HA 4.827 4.827 4.784 0.043 RESID 458 (H): CA 55.127 55.127 56.867 -1.740 RESID 458 (H): CB 33.200 33.200 32.453 0.747 RESID 458 (H): H 8.883 8.883 9.155 -0.272 RESID 459 (L): N 128.382 128.382 120.337 8.045 RESID 459 (L): HA 5.262 5.262 4.772 0.490 RESID 459 (L): CA 53.173 53.173 53.569 -0.396 RESID 459 (L): CB 43.880 43.880 44.762 -0.882 RESID 459 (L): H 9.093 9.093 8.616 0.477 RESID 460 (S): N 112.154 112.154 114.713 -2.559 RESID 460 (S): HA 5.261 5.261 5.159 0.102 RESID 460 (S): CA 57.334 57.334 58.845 -1.511 RESID 460 (S): CB 65.964 65.964 65.076 0.887 RESID 460 (S): H 8.927 8.927 8.494 0.433 RESID 461 (N): N 116.860 116.860 119.038 -2.178 RESID 461 (N): HA 4.381 4.381 4.581 -0.200 RESID 461 (N): CA 53.424 53.424 53.617 -0.193 RESID 461 (N): CB 38.181 38.181 38.793 -0.612 RESID 461 (N): H 8.408 8.408 8.884 -0.476 RESID 462 (I): N 117.706 117.706 118.887 -1.181 RESID 462 (I): HA 4.340 4.340 4.381 -0.041 RESID 462 (I): CA 58.677 58.677 60.804 -2.127 RESID 462 (I): CB 38.264 38.264 37.725 0.539 RESID 462 (I): H 7.856 7.856 7.499 0.357 RESID 464 (P): HA 4.228 4.228 4.433 -0.205 RESID 464 (P): CA 64.305 64.305 64.715 -0.409 RESID 464 (P): CB 31.721 31.721 31.911 -0.190 RESID 465 (S): N 108.155 108.155 113.582 -5.427 RESID 465 (S): HA 4.122 4.122 4.508 -0.386 RESID 465 (S): CA 58.395 58.395 58.282 0.113 RESID 465 (S): CB 62.901 62.901 63.600 -0.699 RESID 465 (S): H 7.342 7.342 8.232 -0.890 RESID 466 (V): N 122.606 122.606 120.288 2.318 RESID 466 (V): HA 4.004 4.004 4.138 -0.134 RESID 466 (V): CA 62.816 62.816 61.998 0.818 RESID 466 (V): CB 32.613 32.613 34.280 -1.667 RESID 466 (V): H 7.291 7.291 7.194 0.097 RESID 467 (A): N 128.651 128.651 128.914 -0.263 RESID 467 (A): HA 4.765 4.765 4.735 0.030 RESID 467 (A): CA 49.998 49.998 51.100 -1.102 RESID 467 (A): CB 21.435 21.435 20.857 0.578 RESID 467 (A): H 8.832 8.832 7.722 1.110 RESID 468 (E): N 121.861 121.861 119.467 2.394 RESID 468 (E): HA 2.942 2.942 3.759 -0.817 RESID 468 (E): CA 59.835 59.835 59.356 0.479 RESID 468 (E): CB 28.137 28.137 29.204 -1.067 RESID 468 (E): H 9.085 9.085 8.958 0.127 RESID 469 (E): N 115.238 115.238 116.770 -1.532 RESID 469 (E): HA 3.636 3.636 4.165 -0.529 RESID 469 (E): CA 59.975 59.975 58.384 1.591 RESID 469 (E): CB 28.975 28.975 29.110 -0.136 RESID 469 (E): H 9.127 9.127 8.701 0.426 RESID 470 (D): N 116.539 116.539 119.476 -2.937 RESID 470 (D): HA 4.279 4.279 4.809 -0.530 RESID 470 (D): CA 57.178 57.178 55.573 1.605 RESID 470 (D): CB 41.111 41.111 43.775 -2.664 RESID 470 (D): H 6.845 6.845 8.125 -1.280 RESID 471 (L): N 118.706 118.706 122.128 -3.422 RESID 471 (L): HA 3.995 3.995 3.868 0.127 RESID 471 (L): CA 57.592 57.592 57.763 -0.171 RESID 471 (L): H 7.174 7.174 8.560 -1.386 RESID 472 (R): N 117.480 117.480 118.024 -0.544 RESID 472 (R): HA 3.602 3.602 4.405 -0.803 RESID 472 (R): CA 61.081 61.081 59.554 1.527 RESID 472 (R): CB 29.813 29.813 28.720 1.093 RESID 472 (R): H 8.427 8.427 8.187 0.240 RESID 473 (T): N 114.788 114.788 116.016 -1.228 RESID 473 (T): HA 3.762 3.762 4.006 -0.244 RESID 473 (T): CA 66.512 66.512 65.234 1.278 RESID 473 (T): CB 68.939 68.939 68.593 0.346 RESID 473 (T): H 7.781 7.781 7.478 0.303 RESID 474 (L): N 120.563 120.563 121.246 -0.683 RESID 474 (L): HA 3.768 3.768 4.063 -0.295 RESID 474 (L): CA 58.275 58.275 58.200 0.075 RESID 474 (L): CB 42.664 42.664 41.634 1.030 RESID 474 (L): H 7.467 7.467 7.716 -0.249 RESID 475 (F): N 114.134 114.134 118.113 -3.979 RESID 475 (F): HA 3.770 3.770 4.444 -0.674 RESID 475 (F): CA 61.618 61.618 58.970 2.648 RESID 475 (F): CB 38.122 38.122 38.176 -0.054 RESID 475 (F): H 7.983 7.983 8.654 -0.671 RESID 476 (A): N 125.602 125.602 119.934 5.668 RESID 476 (A): HA 4.301 4.301 3.497 0.804 RESID 476 (A): CA 54.154 54.154 52.651 1.503 RESID 476 (A): CB 18.030 18.030 18.379 -0.349 RESID 476 (A): H 8.591 8.591 7.527 1.064 RESID 477 (N): N 115.515 115.515 113.340 2.175 RESID 477 (N): HA 4.533 4.533 4.747 -0.214 RESID 477 (N): CA 54.536 54.536 53.576 0.960 RESID 477 (N): CB 37.899 37.899 39.660 -1.761 RESID 477 (N): H 7.942 7.942 7.720 0.222 RESID 478 (T): N 107.903 107.903 112.747 -4.844 RESID 478 (T): HA 4.315 4.315 4.284 0.031 RESID 478 (T): CA 63.079 63.079 64.339 -1.260 RESID 478 (T): CB 71.023 71.023 69.454 1.569 RESID 478 (T): H 7.250 7.250 7.378 -0.128 RESID 479 (G): N 107.479 107.479 108.008 -0.529 RESID 479 (G): CA 44.851 44.851 44.898 -0.047 RESID 479 (G): H 7.945 7.945 7.845 0.100 RESID 480 (G): N 105.949 105.949 109.298 -3.349 RESID 480 (G): CA 43.583 43.583 44.422 -0.839 RESID 480 (G): H 6.830 6.830 7.694 -0.864 RESID 481 (T): N 115.776 115.776 113.033 2.743 RESID 481 (T): HA 4.343 4.343 4.810 -0.467 RESID 481 (T): CA 62.206 62.206 62.979 -0.773 RESID 481 (T): CB 70.754 70.754 68.985 1.769 RESID 481 (T): H 9.195 9.195 8.333 0.862 RESID 482 (V): N 124.673 124.673 120.983 3.690 RESID 482 (V): HA 4.118 4.118 4.344 -0.226 RESID 482 (V): CA 62.500 62.500 61.823 0.677 RESID 482 (V): CB 30.909 30.909 33.303 -2.394 RESID 482 (V): H 8.598 8.598 7.731 0.867 RESID 483 (K): N 127.687 127.687 119.663 8.024 RESID 483 (K): HA 4.153 4.153 3.946 0.207 RESID 483 (K): CA 55.958 55.958 56.983 -1.025 RESID 483 (K): CB 33.242 33.242 29.937 3.305 RESID 483 (K): H 9.126 9.126 7.961 1.165 RESID 484 (A): N 117.315 117.315 121.432 -4.117 RESID 484 (A): HA 4.422 4.422 4.081 0.341 RESID 484 (A): CA 52.026 52.026 52.873 -0.847 RESID 484 (A): CB 22.169 22.169 19.509 2.660 RESID 484 (A): H 7.659 7.659 7.519 0.140 RESID 485 (F): N 120.002 120.002 124.658 -4.656 RESID 485 (F): HA 4.735 4.735 5.512 -0.777 RESID 485 (F): CA 57.371 57.371 55.641 1.730 RESID 485 (F): CB 43.341 43.341 41.345 1.996 RESID 485 (F): H 8.343 8.343 8.268 0.075 RESID 486 (K): N 126.958 126.958 126.744 0.214 RESID 486 (K): HA 4.146 4.146 3.614 0.532 RESID 486 (K): CA 56.021 56.021 54.253 1.768 RESID 486 (K): CB 36.627 36.627 36.152 0.475 RESID 486 (K): H 7.970 7.970 8.334 -0.364 RESID 487 (F): N 125.035 125.035 119.336 5.699 RESID 487 (F): HA 4.473 4.473 4.658 -0.185 RESID 487 (F): CA 59.255 59.255 54.981 4.274 RESID 487 (F): CB 40.457 40.457 40.523 -0.066 RESID 487 (F): H 8.775 8.775 6.904 1.871 RESID 492 (K): N 114.927 114.927 111.452 3.475 RESID 492 (K): CB 32.956 32.956 32.994 -0.038 RESID 492 (K): H 8.096 8.096 7.915 0.181 RESID 493 (M): N 112.539 112.539 115.756 -3.217 RESID 493 (M): HA 5.230 5.230 4.901 0.329 RESID 493 (M): CA 53.413 53.413 54.917 -1.504 RESID 493 (M): CB 32.195 32.195 36.875 -4.680 RESID 493 (M): H 7.738 7.738 7.795 -0.057 RESID 494 (A): N 119.907 119.907 121.066 -1.159 RESID 494 (A): CB 24.557 24.557 22.397 2.160 RESID 494 (A): H 8.758 8.758 8.692 0.066 RESID 495 (L): N 118.547 118.547 116.128 2.419 RESID 495 (L): HA 4.430 4.430 5.293 -0.863 RESID 495 (L): CA 55.205 55.205 53.860 1.345 RESID 495 (L): CB 45.542 45.542 45.691 -0.148 RESID 495 (L): H 8.263 8.263 8.499 -0.236 RESID 496 (L): N 120.496 120.496 119.926 0.570 RESID 496 (L): HA 5.089 5.089 5.298 -0.209 RESID 496 (L): CA 52.949 52.949 53.807 -0.858 RESID 496 (L): CB 45.607 45.607 46.012 -0.405 RESID 496 (L): H 8.391 8.391 9.005 -0.614 RESID 497 (Q): N 127.280 127.280 120.843 6.437 RESID 497 (Q): HA 5.087 5.087 5.041 0.046 RESID 497 (Q): CA 54.147 54.147 54.490 -0.343 RESID 497 (Q): CB 32.584 32.584 31.772 0.812 RESID 497 (Q): H 8.728 8.728 8.378 0.350 RESID 498 (M): N 124.717 124.717 123.959 0.758 RESID 498 (M): HA 5.665 5.665 4.619 1.046 RESID 498 (M): CA 52.930 52.930 54.323 -1.393 RESID 498 (M): CB 31.133 31.133 34.127 -2.994 RESID 498 (M): H 8.678 8.678 8.423 0.255 RESID 499 (A): N 118.759 118.759 124.597 -5.838 RESID 499 (A): HA 3.912 3.912 4.256 -0.344 RESID 499 (A): CA 55.801 55.801 53.670 2.131 RESID 499 (A): CB 19.594 19.594 19.217 0.377 RESID 499 (A): H 8.139 8.139 8.655 -0.516 RESID 500 (T): N 99.768 99.768 109.722 -9.954 RESID 500 (T): HA 4.722 4.722 4.512 0.210 RESID 500 (T): CA 58.087 58.087 59.394 -1.307 RESID 500 (T): H 6.939 6.939 7.274 -0.335 RESID 501 (V): N 121.001 121.001 123.416 -2.415 RESID 501 (V): HA 3.372 3.372 3.826 -0.454 RESID 501 (V): CA 66.115 66.115 65.991 0.124 RESID 501 (V): CB 31.556 31.556 32.079 -0.523 RESID 501 (V): H 8.712 8.712 8.740 -0.028 RESID 502 (E): N 118.994 118.994 119.981 -0.987 RESID 502 (E): HA 3.891 3.891 4.089 -0.198 RESID 502 (E): CA 61.141 61.141 60.314 0.827 RESID 502 (E): CB 29.023 29.023 28.852 0.171 RESID 502 (E): H 8.602 8.602 8.429 0.173 RESID 503 (E): N 118.481 118.481 118.017 0.464 RESID 503 (E): HA 3.936 3.936 4.265 -0.329 RESID 503 (E): CA 58.747 58.747 58.641 0.106 RESID 503 (E): CB 28.055 28.055 28.815 -0.760 RESID 503 (E): H 7.921 7.921 8.758 -0.837 RESID 504 (A): N 124.527 124.527 124.347 0.180 RESID 504 (A): HA 4.186 4.186 4.196 -0.010 RESID 504 (A): CA 55.880 55.880 55.575 0.305 RESID 504 (A): CB 19.569 19.569 18.592 0.977 RESID 504 (A): H 7.828 7.828 8.279 -0.451 RESID 505 (I): N 117.570 117.570 119.646 -2.076 RESID 505 (I): HA 3.593 3.593 4.040 -0.447 RESID 505 (I): CA 66.680 66.680 65.145 1.535 RESID 505 (I): CB 38.715 38.715 38.122 0.593 RESID 505 (I): H 8.648 8.648 8.809 -0.161 RESID 506 (Q): N 115.758 115.758 119.561 -3.803 RESID 506 (Q): HA 3.696 3.696 4.241 -0.545 RESID 506 (Q): CA 58.302 58.302 58.343 -0.041 RESID 506 (Q): CB 28.270 28.270 28.274 -0.004 RESID 506 (Q): H 7.389 7.389 8.329 -0.940 RESID 507 (A): N 117.991 117.991 123.607 -5.616 RESID 507 (A): HA 3.925 3.925 4.178 -0.253 RESID 507 (A): CA 55.336 55.336 55.478 -0.142 RESID 507 (A): CB 18.673 18.673 18.709 -0.036 RESID 507 (A): H 8.046 8.046 8.250 -0.204 RESID 508 (L): N 119.278 119.278 117.726 1.552 RESID 508 (L): HA 3.592 3.592 4.210 -0.618 RESID 508 (L): CA 60.597 60.597 57.653 2.944 RESID 508 (L): CB 42.028 42.028 40.709 1.319 RESID 508 (L): H 8.303 8.303 8.497 -0.194 RESID 509 (I): N 116.682 116.682 121.266 -4.584 RESID 509 (I): HA 3.397 3.397 3.744 -0.347 RESID 509 (I): CA 66.254 66.254 66.108 0.146 RESID 509 (I): CB 38.282 38.282 37.857 0.425 RESID 509 (I): H 7.923 7.923 8.230 -0.307 RESID 510 (D): N 116.726 116.726 119.787 -3.061 RESID 510 (D): HA 4.517 4.517 4.545 -0.028 RESID 510 (D): CA 57.409 57.409 56.826 0.583 RESID 510 (D): CB 41.673 41.673 41.432 0.241 RESID 510 (D): H 7.985 7.985 8.050 -0.065 RESID 511 (L): N 115.930 115.930 118.231 -2.301 RESID 511 (L): HA 4.516 4.516 4.683 -0.167 RESID 511 (L): CA 54.594 54.594 54.746 -0.152 RESID 511 (L): CB 42.305 42.305 42.034 0.271 RESID 511 (L): H 8.486 8.486 8.002 0.484 RESID 512 (H): N 120.091 120.091 120.384 -0.293 RESID 512 (H): HA 4.333 4.333 4.201 0.132 RESID 512 (H): CA 60.213 60.213 59.663 0.551 RESID 512 (H): CB 30.717 30.717 30.151 0.566 RESID 512 (H): H 8.426 8.426 8.002 0.424 RESID 513 (N): N 123.067 123.067 114.488 8.579 RESID 513 (N): HA 4.058 4.058 4.512 -0.454 RESID 513 (N): CA 55.184 55.184 52.657 2.527 RESID 513 (N): CB 39.154 39.154 38.825 0.328 RESID 513 (N): H 8.513 8.513 8.203 0.310 RESID 514 (Y): N 122.626 122.626 121.178 1.448 RESID 514 (Y): HA 3.901 3.901 4.654 -0.753 RESID 514 (Y): CA 60.423 60.423 57.458 2.965 RESID 514 (Y): CB 40.096 40.096 39.050 1.046 RESID 514 (Y): H 8.179 8.179 7.804 0.375 RESID 515 (N): N 124.311 124.311 120.485 3.826 RESID 515 (N): HA 3.976 3.976 4.738 -0.762 RESID 515 (N): CA 53.133 53.133 53.322 -0.189 RESID 515 (N): CB 36.664 36.664 40.036 -3.372 RESID 515 (N): H 7.942 7.942 8.718 -0.776 RESID 516 (L): N 126.151 126.151 119.699 6.452 RESID 516 (L): HA 4.292 4.292 4.052 0.240 RESID 516 (L): CA 54.941 54.941 55.591 -0.650 RESID 516 (L): CB 42.681 42.681 39.123 3.558 RESID 516 (L): H 8.227 8.227 8.627 -0.400 RESID 517 (G): N 106.864 106.864 104.541 2.323 RESID 517 (G): CA 44.123 44.123 44.511 -0.388 RESID 517 (G): H 7.724 7.724 7.698 0.026 RESID 518 (E): N 116.706 116.706 119.898 -3.192 RESID 518 (E): HA 3.790 3.790 4.182 -0.392 RESID 518 (E): CA 57.430 57.430 58.526 -1.096 RESID 518 (E): CB 27.806 27.806 29.265 -1.460 RESID 518 (E): H 8.788 8.788 8.817 -0.029 RESID 519 (N): N 112.693 112.693 114.216 -1.523 RESID 519 (N): HA 4.070 4.070 4.854 -0.784 RESID 519 (N): CA 54.406 54.406 52.708 1.698 RESID 519 (N): CB 37.807 37.807 39.747 -1.940 RESID 519 (N): H 8.747 8.747 8.037 0.710 RESID 520 (H): N 117.678 117.678 116.352 1.326 RESID 520 (H): HA 4.512 4.512 4.033 0.479 RESID 520 (H): CA 55.764 55.764 56.419 -0.655 RESID 520 (H): CB 28.746 28.746 26.465 2.281 RESID 520 (H): H 7.777 7.777 7.854 -0.077 RESID 521 (H): N 120.985 120.985 112.426 8.559 RESID 521 (H): HA 4.838 4.838 4.135 0.703 RESID 521 (H): CA 54.557 54.557 55.758 -1.201 RESID 521 (H): CB 28.853 28.853 27.770 1.083 RESID 521 (H): H 8.348 8.348 8.388 -0.040 RESID 522 (L): HA 4.215 4.215 3.799 0.416 RESID 522 (L): CA 55.175 55.175 57.619 -2.444 RESID 522 (L): CB 43.513 43.513 42.325 1.188 RESID 523 (R): N 125.142 125.142 109.883 15.259 RESID 523 (R): HA 5.185 5.185 4.114 1.071 RESID 523 (R): CA 54.569 54.569 54.649 -0.080 RESID 523 (R): CB 31.066 31.066 32.340 -1.274 RESID 523 (R): H 8.390 8.390 7.807 0.583 RESID 524 (V): N 126.763 126.763 119.031 7.732 RESID 524 (V): HA 4.959 4.959 5.104 -0.145 RESID 524 (V): CA 61.518 61.518 60.921 0.597 RESID 524 (V): CB 34.226 34.226 34.582 -0.356 RESID 524 (V): H 10.635 10.635 8.058 2.577 RESID 525 (S): N 121.217 121.217 118.206 3.011 RESID 525 (S): HA 4.280 4.280 4.485 -0.205 RESID 525 (S): CA 56.945 56.945 56.354 0.591 RESID 525 (S): CB 65.588 65.588 65.735 -0.147 RESID 525 (S): H 8.981 8.981 9.080 -0.099 RESID 526 (F): N 118.805 118.805 120.430 -1.625 RESID 526 (F): HA 4.909 4.909 5.076 -0.167 RESID 526 (F): CA 58.345 58.345 60.018 -1.673 RESID 526 (F): CB 39.681 39.681 39.722 -0.041 RESID 526 (F): H 7.861 7.861 8.400 -0.539 RESID 527 (S): N 111.583 111.583 114.362 -2.779 RESID 527 (S): HA 4.308 4.308 4.665 -0.357 RESID 527 (S): CA 56.622 56.622 57.029 -0.406 RESID 527 (S): CB 64.804 64.804 65.086 -0.282 RESID 527 (S): H 8.308 8.308 8.186 0.122 RESID 528 (K): N 125.762 125.762 123.625 2.137 RESID 528 (K): HA 3.935 3.935 4.287 -0.352 RESID 528 (K): CA 56.234 56.234 56.776 -0.542 RESID 528 (K): CB 32.598 32.598 32.499 0.099 RESID 528 (K): H 7.676 7.676 8.495 -0.819 RESID 529 (S): N 115.630 115.630 115.518 0.112 RESID 529 (S): HA 4.356 4.356 4.426 -0.070 RESID 529 (S): CA 58.359 58.359 59.137 -0.778 RESID 529 (S): CB 64.509 64.509 64.087 0.422 RESID 529 (S): H 8.056 8.056 7.700 0.356 RESID 530 (T): N 113.182 113.182 108.893 4.289 RESID 530 (T): HA 4.338 4.338 4.787 -0.449 RESID 530 (T): CA 60.579 60.579 60.998 -0.419 RESID 530 (T): CB 70.753 70.753 71.229 -0.476 RESID 530 (T): H 7.895 7.895 8.247 -0.352 N HA C CA CB H RESID 333 (S): 1.805 0.061 ----- -2.308 0.833 -0.566 RESID 334 (A): 4.901 -0.265 ----- 0.098 -0.997 0.428 RESID 335 (G): 2.047 ----- ----- 0.056 ----- 0.118 RESID 336 (G): -1.649 ----- ----- -0.204 ----- 0.243 RESID 337 (N): -1.981 -0.073 ----- 0.878 -2.396 -0.712 RESID 338 (T): -3.784 -0.137 ----- -0.904 0.670 0.253 RESID 339 (V): 8.155 ----- ----- ----- -2.968 1.168 RESID 340 (L): 3.828 0.036 ----- -1.336 -1.437 0.298 RESID 341 (L): -4.069 -0.010 ----- 0.984 -2.579 0.060 RESID 342 (V): 9.200 0.132 ----- -0.162 -1.659 0.754 RESID 343 (S): 1.502 0.561 ----- 1.719 1.238 0.585 RESID 344 (N): -2.479 -0.022 ----- 0.706 1.397 -0.680 RESID 345 (L): -4.562 -0.144 ----- -0.752 -0.100 0.653 RESID 346 (N): -0.143 -0.319 ----- -0.537 -0.790 0.039 RESID 347 (E): 9.187 -0.067 ----- 1.161 0.951 0.448 RESID 348 (E): -0.232 -0.320 ----- 0.714 -0.600 -0.939 RESID 349 (M): -1.633 -0.215 ----- -1.632 -0.467 -1.163 RESID 350 (V): -5.892 -0.132 ----- 0.888 2.214 0.057 RESID 351 (T): -4.935 0.460 ----- -4.648 ----- -0.852 RESID 352 (P): ----- -0.411 ----- 4.449 ----- ----- RESID 353 (Q): -3.635 -0.130 ----- -0.208 -0.187 -0.554 RESID 354 (S): 0.167 0.159 ----- -0.924 0.191 -0.228 RESID 355 (L): -0.506 0.021 ----- -0.307 0.782 -0.416 RESID 356 (F): 1.545 -0.539 ----- -0.919 -0.404 0.578 RESID 357 (T): -0.681 -0.841 ----- 1.236 -0.148 -0.004 RESID 358 (L): -5.799 -0.088 ----- 0.014 1.536 -0.215 RESID 359 (F): -0.045 -0.592 ----- 1.326 -0.889 0.399 RESID 360 (G): 0.240 ----- ----- -0.671 ----- -0.591 RESID 361 (V): -3.069 -1.260 ----- 0.757 -0.091 -0.928 RESID 362 (Y): -5.778 -0.291 ----- -0.292 2.203 -1.132 RESID 363 (G): -0.489 ----- ----- 0.044 ----- 0.264 RESID 364 (D): -1.756 -0.166 ----- -1.561 ----- 0.496 RESID 366 (Q): 1.268 -0.123 ----- -0.974 -1.549 0.706 RESID 367 (R): -2.360 0.769 ----- -0.068 0.858 -0.537 RESID 368 (V): 1.781 0.574 ----- -0.145 0.993 -0.150 RESID 369 (K): 4.223 0.078 ----- -0.783 ----- 0.446 RESID 370 (I): 5.419 -0.291 ----- 2.561 -3.596 -0.032 RESID 371 (L): 1.631 -0.877 ----- 1.338 ----- -0.678 RESID 376 (D): -9.946 -0.400 ----- -2.607 0.028 -0.787 RESID 377 (S): -1.631 0.737 ----- 0.316 1.160 -0.384 RESID 378 (A): -1.045 0.455 ----- -1.354 1.995 0.402 RESID 379 (L): -3.072 0.244 ----- -2.175 -1.346 0.533 RESID 380 (I): -4.529 0.161 ----- -0.120 -1.159 -0.207 RESID 381 (Q): 7.376 0.202 ----- -0.441 -1.264 0.097 RESID 382 (M): 4.409 0.510 ----- -1.088 -4.592 0.278 RESID 383 (A): -3.475 -0.352 ----- 3.163 0.997 -1.055 RESID 384 (D): -9.130 0.188 ----- -1.766 3.347 -0.850 RESID 385 (G): 0.116 ----- ----- 0.163 ----- 0.268 RESID 386 (N): 8.009 -0.295 ----- 1.881 -1.681 0.288 RESID 387 (Q): 3.751 -0.680 ----- 1.550 ----- 0.141 RESID 388 (S): -6.964 -0.325 ----- 0.210 -1.130 -0.978 RESID 389 (Q): -1.120 -0.375 ----- 0.586 1.209 -1.454 RESID 390 (L): -1.724 -0.356 ----- 0.684 2.004 -0.126 RESID 391 (A): -4.473 -0.600 ----- -0.122 -0.132 -0.098 RESID 392 (M): -2.632 -0.452 ----- 0.002 0.558 -0.597 RESID 393 (N): -2.226 -0.308 ----- -0.336 -0.624 -0.064 RESID 394 (H): -3.781 0.045 ----- -1.693 0.297 -0.785 RESID 395 (L): -5.826 0.129 ----- -0.077 1.211 -0.379 RESID 396 (N): -3.644 -0.501 ----- 1.796 0.612 -0.662 RESID 397 (G): 7.860 ----- ----- 0.568 ----- 1.367 RESID 398 (Q): -2.347 0.014 ----- -1.126 -2.362 -0.634 RESID 399 (K): -0.809 0.595 ----- -1.911 2.455 0.257 RESID 400 (M): 8.679 -0.400 ----- -0.674 2.217 0.644 RESID 401 (Y): 11.088 -0.327 ----- -0.815 -5.039 2.559 RESID 402 (G): -4.960 ----- ----- 0.673 ----- 1.038 RESID 403 (K): 2.050 -0.049 ----- -1.160 0.518 -0.057 RESID 404 (I): -1.565 0.043 ----- -0.404 -0.393 -0.577 RESID 405 (I): 5.884 ----- ----- ----- 2.875 1.242 RESID 406 (R): -2.963 0.544 ----- -2.532 0.403 0.269 RESID 407 (V): -0.935 -0.047 ----- -0.100 -2.012 0.787 RESID 408 (T): 1.227 0.044 ----- -1.487 0.002 0.027 RESID 409 (L): -2.214 0.198 ----- 0.003 0.800 -0.347 RESID 410 (S): -2.116 0.057 ----- -2.058 0.328 -0.122 RESID 414 (T): -1.494 0.006 ----- -1.989 1.676 -0.626 RESID 415 (V): 1.144 -0.078 ----- -1.717 -0.938 -0.114 RESID 416 (Q): 6.774 -0.230 ----- -0.101 0.679 0.121 RESID 417 (L): 2.838 0.292 ----- -2.525 0.153 0.194 RESID 418 (P): ----- -0.030 ----- -0.721 -0.253 ----- RESID 419 (R): 0.467 -0.224 ----- 1.127 -0.215 0.444 RESID 420 (E): 1.823 -0.088 ----- -0.576 -0.091 -0.278 RESID 421 (G): 3.862 ----- ----- 0.753 ----- 0.264 RESID 422 (L): 0.368 -0.784 ----- 0.732 0.250 -0.155 RESID 423 (D): 0.759 0.182 ----- -1.802 0.551 -0.340 RESID 424 (D): 5.629 0.086 ----- -0.936 0.533 -0.452 RESID 425 (Q): 0.377 -0.461 ----- -0.347 -4.294 0.186 RESID 426 (G): -1.640 ----- ----- -0.257 ----- -0.110 RESID 427 (L): -1.107 -0.177 ----- -0.310 2.009 -0.309 RESID 428 (T): 4.093 0.530 ----- -0.109 -1.763 0.551 RESID 429 (K): 3.181 -0.599 ----- -1.663 -0.745 -0.221 RESID 430 (D): 1.684 -0.269 ----- 0.361 2.298 -0.771 RESID 431 (F): 3.873 0.029 ----- 0.354 3.501 -0.182 RESID 432 (G): -0.101 ----- ----- 0.996 ----- 1.097 RESID 433 (N): -0.638 0.170 ----- -0.455 -1.066 0.832 RESID 434 (S): -0.965 -0.051 ----- -2.549 1.323 -1.093 RESID 435 (P): ----- 0.075 ----- -0.978 ----- ----- RESID 436 (L): 6.130 -1.137 ----- 0.839 -0.807 0.520 RESID 437 (H): 1.307 -0.719 ----- 0.242 -2.180 -0.740 RESID 438 (R): 2.399 ----- ----- ----- ----- 1.014 RESID 439 (F): -3.244 -0.146 ----- 0.712 -2.146 1.538 RESID 443 (G): 0.276 ----- ----- 0.172 ----- 0.139 RESID 449 (N): 0.496 ----- ----- ----- ----- -0.059 RESID 450 (I): 8.856 0.063 ----- -2.473 0.300 -0.794 RESID 451 (F): 4.754 ----- ----- ----- -0.203 -0.611 RESID 453 (P): ----- -0.950 ----- -0.651 ----- ----- RESID 454 (S): -1.246 -0.127 ----- -1.720 -0.097 -1.126 RESID 455 (A): -3.727 -0.442 ----- 0.130 -1.420 -0.381 RESID 456 (T): -2.302 -0.627 ----- 1.638 -2.741 0.476 RESID 457 (L): 2.666 0.193 ----- -2.114 1.617 -0.010 RESID 458 (H): -4.543 0.043 ----- -1.740 0.747 -0.272 RESID 459 (L): 8.045 0.490 ----- -0.396 -0.882 0.477 RESID 460 (S): -2.559 0.102 ----- -1.511 0.887 0.433 RESID 461 (N): -2.178 -0.200 ----- -0.193 -0.612 -0.476 RESID 462 (I): -1.181 -0.041 ----- -2.127 0.539 0.357 RESID 464 (P): ----- -0.205 ----- -0.409 -0.190 ----- RESID 465 (S): -5.427 -0.386 ----- 0.113 -0.699 -0.890 RESID 466 (V): 2.318 -0.134 ----- 0.818 -1.667 0.097 RESID 467 (A): -0.263 0.030 ----- -1.102 0.578 1.110 RESID 468 (E): 2.394 -0.817 ----- 0.479 -1.067 0.127 RESID 469 (E): -1.532 -0.529 ----- 1.591 -0.136 0.426 RESID 470 (D): -2.937 -0.530 ----- 1.605 -2.664 -1.280 RESID 471 (L): -3.422 0.127 ----- -0.171 ----- -1.386 RESID 472 (R): -0.544 -0.803 ----- 1.527 1.093 0.240 RESID 473 (T): -1.228 -0.244 ----- 1.278 0.346 0.303 RESID 474 (L): -0.683 -0.295 ----- 0.075 1.030 -0.249 RESID 475 (F): -3.979 -0.674 ----- 2.648 -0.054 -0.671 RESID 476 (A): 5.668 0.804 ----- 1.503 -0.349 1.064 RESID 477 (N): 2.175 -0.214 ----- 0.960 -1.761 0.222 RESID 478 (T): -4.844 0.031 ----- -1.260 1.569 -0.128 RESID 479 (G): -0.529 ----- ----- -0.047 ----- 0.100 RESID 480 (G): -3.349 ----- ----- -0.839 ----- -0.864 RESID 481 (T): 2.743 -0.467 ----- -0.773 1.769 0.862 RESID 482 (V): 3.690 -0.226 ----- 0.677 -2.394 0.867 RESID 483 (K): 8.024 0.207 ----- -1.025 3.305 1.165 RESID 484 (A): -4.117 0.341 ----- -0.847 2.660 0.140 RESID 485 (F): -4.656 -0.777 ----- 1.730 1.996 0.075 RESID 486 (K): 0.214 0.532 ----- 1.768 0.475 -0.364 RESID 487 (F): 5.699 -0.185 ----- 4.274 -0.066 1.871 RESID 492 (K): 3.475 ----- ----- ----- -0.038 0.181 RESID 493 (M): -3.217 0.329 ----- -1.504 -4.680 -0.057 RESID 494 (A): -1.159 ----- ----- ----- 2.160 0.066 RESID 495 (L): 2.419 -0.863 ----- 1.345 -0.148 -0.236 RESID 496 (L): 0.570 -0.209 ----- -0.858 -0.405 -0.614 RESID 497 (Q): 6.437 0.046 ----- -0.343 0.812 0.350 RESID 498 (M): 0.758 1.046 ----- -1.393 -2.994 0.255 RESID 499 (A): -5.838 -0.344 ----- 2.131 0.377 -0.516 RESID 500 (T): -9.954 0.210 ----- -1.307 ----- -0.335 RESID 501 (V): -2.415 -0.454 ----- 0.124 -0.523 -0.028 RESID 502 (E): -0.987 -0.198 ----- 0.827 0.171 0.173 RESID 503 (E): 0.464 -0.329 ----- 0.106 -0.760 -0.837 RESID 504 (A): 0.180 -0.010 ----- 0.305 0.977 -0.451 RESID 505 (I): -2.076 -0.447 ----- 1.535 0.593 -0.161 RESID 506 (Q): -3.803 -0.545 ----- -0.041 -0.004 -0.940 RESID 507 (A): -5.616 -0.253 ----- -0.142 -0.036 -0.204 RESID 508 (L): 1.552 -0.618 ----- 2.944 1.319 -0.194 RESID 509 (I): -4.584 -0.347 ----- 0.146 0.425 -0.307 RESID 510 (D): -3.061 -0.028 ----- 0.583 0.241 -0.065 RESID 511 (L): -2.301 -0.167 ----- -0.152 0.271 0.484 RESID 512 (H): -0.293 0.132 ----- 0.551 0.566 0.424 RESID 513 (N): 8.579 -0.454 ----- 2.527 0.328 0.310 RESID 514 (Y): 1.448 -0.753 ----- 2.965 1.046 0.375 RESID 515 (N): 3.826 -0.762 ----- -0.189 -3.372 -0.776 RESID 516 (L): 6.452 0.240 ----- -0.650 3.558 -0.400 RESID 517 (G): 2.323 ----- ----- -0.388 ----- 0.026 RESID 518 (E): -3.192 -0.392 ----- -1.096 -1.460 -0.029 RESID 519 (N): -1.523 -0.784 ----- 1.698 -1.940 0.710 RESID 520 (H): 1.326 0.479 ----- -0.655 2.281 -0.077 RESID 521 (H): 8.559 0.703 ----- -1.201 1.083 -0.040 RESID 522 (L): ----- 0.416 ----- -2.444 1.188 ----- RESID 523 (R): 15.259 1.071 ----- -0.080 -1.274 0.583 RESID 524 (V): 7.732 -0.145 ----- 0.597 -0.356 2.577 RESID 525 (S): 3.011 -0.205 ----- 0.591 -0.147 -0.099 RESID 526 (F): -1.625 -0.167 ----- -1.673 -0.041 -0.539 RESID 527 (S): -2.779 -0.357 ----- -0.406 -0.282 0.122 RESID 528 (K): 2.137 -0.352 ----- -0.542 0.099 -0.819 RESID 529 (S): 0.112 -0.070 ----- -0.778 0.422 0.356 RESID 530 (T): 4.289 -0.449 ----- -0.419 -0.476 -0.352 DATA CS_STAT_INFO N RMS: 4.233 ppm Count: 171 Average Difference: -0.282 +/- 4.236 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 184 Average Difference: 0.117 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.371 ppm Count: 170 Average Difference: 0.086 +/- 1.372 ppm DATA CS_STAT_INFO CB RMS: 1.608 ppm Count: 151 Average Difference: 0.057 +/- 1.612 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 171 Average Difference: 0.001 +/- 0.669 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 332 (V): N 118.436 118.436 118.427 0.009 RESID 332 (V): HA 4.090 4.090 4.095 -0.005 RESID 332 (V): CA 62.221 62.221 61.104 1.117 RESID 332 (V): CB 32.555 32.555 32.477 0.078 RESID 332 (V): H 8.152 8.152 7.324 0.828 RESID 333 (S): N 118.633 118.633 116.438 2.195 RESID 333 (S): HA 4.393 4.393 4.226 0.167 RESID 333 (S): CA 57.748 57.748 60.755 -3.006 RESID 333 (S): CB 63.948 63.948 62.938 1.010 RESID 333 (S): H 8.330 8.330 8.767 -0.437 RESID 334 (A): N 125.671 125.671 121.385 4.286 RESID 334 (A): HA 4.280 4.280 4.473 -0.193 RESID 334 (A): CA 52.671 52.671 52.835 -0.164 RESID 334 (A): CB 19.334 19.334 20.408 -1.074 RESID 334 (A): H 8.302 8.302 7.745 0.557 RESID 335 (G): N 106.835 106.835 103.853 2.982 RESID 335 (G): CA 45.204 45.204 45.292 -0.088 RESID 335 (G): H 8.216 8.216 8.034 0.182 RESID 336 (G): N 107.412 107.412 108.865 -1.453 RESID 336 (G): CA 45.221 45.221 45.376 -0.155 RESID 336 (G): H 8.117 8.117 7.903 0.214 RESID 337 (N): N 116.088 116.088 117.226 -1.138 RESID 337 (N): HA 4.771 4.771 4.855 -0.084 RESID 337 (N): CA 53.610 53.610 53.205 0.405 RESID 337 (N): CB 37.748 37.748 40.515 -2.767 RESID 337 (N): H 8.468 8.468 8.944 -0.476 RESID 338 (T): N 107.842 107.842 112.364 -4.522 RESID 338 (T): HA 3.999 3.999 4.021 -0.022 RESID 338 (T): CA 62.393 62.393 63.304 -0.911 RESID 338 (T): CB 69.303 69.303 68.487 0.816 RESID 338 (T): H 8.064 8.064 8.101 -0.037 RESID 339 (V): N 121.584 121.584 113.419 8.165 RESID 339 (V): CB 32.196 32.196 35.308 -3.112 RESID 339 (V): H 8.432 8.432 7.318 1.114 RESID 340 (L): N 127.153 127.153 122.990 4.163 RESID 340 (L): HA 4.776 4.776 4.621 0.155 RESID 340 (L): CA 52.754 52.754 54.741 -1.987 RESID 340 (L): CB 44.527 44.527 45.321 -0.794 RESID 340 (L): H 9.169 9.169 8.622 0.547 RESID 341 (L): N 122.293 122.293 127.437 -5.144 RESID 341 (L): HA 5.043 5.043 4.746 0.297 RESID 341 (L): CA 53.937 53.937 53.834 0.103 RESID 341 (L): CB 43.440 43.440 44.768 -1.328 RESID 341 (L): H 9.002 9.002 8.767 0.235 RESID 342 (V): N 128.575 128.575 118.023 10.552 RESID 342 (V): HA 5.284 5.284 5.117 0.167 RESID 342 (V): CA 59.533 59.533 59.886 -0.353 RESID 342 (V): CB 33.631 33.631 35.414 -1.783 RESID 342 (V): H 9.443 9.443 8.681 0.762 RESID 343 (S): N 119.193 119.193 117.583 1.610 RESID 343 (S): HA 5.434 5.434 4.853 0.581 RESID 343 (S): CA 57.054 57.054 55.371 1.683 RESID 343 (S): CB 66.320 66.320 65.090 1.230 RESID 343 (S): H 9.365 9.365 8.825 0.540 RESID 344 (N): N 116.394 116.394 118.693 -2.299 RESID 344 (N): HA 4.331 4.331 4.482 -0.151 RESID 344 (N): CA 54.458 54.458 54.118 0.340 RESID 344 (N): CB 39.089 39.089 37.621 1.468 RESID 344 (N): H 8.072 8.072 8.656 -0.584 RESID 345 (L): N 111.879 111.879 117.283 -5.404 RESID 345 (L): HA 4.143 4.143 4.408 -0.265 RESID 345 (L): CA 53.770 53.770 53.886 -0.116 RESID 345 (L): CB 42.368 42.368 42.657 -0.289 RESID 345 (L): H 8.658 8.658 8.466 0.192 RESID 346 (N): N 115.665 115.665 116.631 -0.966 RESID 346 (N): HA 4.413 4.413 4.655 -0.242 RESID 346 (N): CA 52.409 52.409 53.117 -0.708 RESID 346 (N): CB 38.190 38.190 38.823 -0.633 RESID 346 (N): H 8.315 8.315 8.430 -0.115 RESID 347 (E): N 126.441 126.441 116.966 9.475 RESID 347 (E): HA 3.837 3.837 3.958 -0.121 RESID 347 (E): CA 58.990 58.990 57.894 1.096 RESID 347 (E): CB 29.510 29.510 28.109 1.401 RESID 347 (E): H 9.104 9.104 8.395 0.709 RESID 348 (E): N 114.766 114.766 115.005 -0.239 RESID 348 (E): HA 4.130 4.130 4.370 -0.240 RESID 348 (E): CA 57.573 57.573 56.531 1.042 RESID 348 (E): CB 30.426 30.426 31.203 -0.777 RESID 348 (E): H 7.785 7.785 8.660 -0.875 RESID 349 (M): N 112.793 112.793 114.884 -2.091 RESID 349 (M): HA 4.384 4.384 4.617 -0.233 RESID 349 (M): CA 54.717 54.717 56.467 -1.750 RESID 349 (M): CB 34.761 34.761 35.409 -0.648 RESID 349 (M): H 6.924 6.924 8.056 -1.132 RESID 350 (V): N 116.816 116.816 122.989 -6.173 RESID 350 (V): HA 3.835 3.835 3.996 -0.161 RESID 350 (V): CA 64.331 64.331 63.567 0.764 RESID 350 (V): CB 31.894 31.894 29.771 2.123 RESID 350 (V): H 7.763 7.763 7.709 0.054 RESID 351 (T): N 112.273 112.273 117.049 -4.776 RESID 351 (T): HA 4.876 4.876 4.462 0.414 RESID 351 (T): CA 58.264 58.264 62.714 -4.450 RESID 351 (T): H 7.292 7.292 8.060 -0.768 RESID 352 (P): HA 4.189 4.189 4.608 -0.419 RESID 352 (P): CA 66.940 66.940 62.523 4.417 RESID 353 (Q): N 114.210 114.210 117.900 -3.690 RESID 353 (Q): HA 4.033 4.033 4.205 -0.172 RESID 353 (Q): CA 59.273 59.273 59.530 -0.257 RESID 353 (Q): CB 27.519 27.519 27.452 0.067 RESID 353 (Q): H 8.345 8.345 8.968 -0.623 RESID 354 (S): N 115.284 115.284 114.986 0.298 RESID 354 (S): HA 4.414 4.414 4.215 0.199 RESID 354 (S): CA 60.544 60.544 61.420 -0.876 RESID 354 (S): CB 63.176 63.176 62.935 0.241 RESID 354 (S): H 8.188 8.188 8.428 -0.240 RESID 355 (L): N 120.373 120.373 120.788 -0.415 RESID 355 (L): HA 4.199 4.199 4.243 -0.044 RESID 355 (L): CA 57.690 57.690 58.146 -0.456 RESID 355 (L): CB 41.912 41.912 41.417 0.495 RESID 355 (L): H 7.207 7.207 7.615 -0.408 RESID 356 (F): N 119.330 119.330 119.672 -0.342 RESID 356 (F): HA 3.654 3.654 4.355 -0.701 RESID 356 (F): CA 61.539 61.539 60.140 1.399 RESID 356 (F): CB 38.299 38.299 39.114 -0.815 RESID 356 (F): H 8.386 8.386 7.716 0.670 RESID 357 (T): N 114.690 114.690 115.778 -1.088 RESID 357 (T): HA 3.460 3.460 3.681 -0.221 RESID 357 (T): CA 66.041 66.041 65.201 0.840 RESID 357 (T): CB 68.582 68.582 68.625 -0.043 RESID 357 (T): H 8.409 8.409 8.712 -0.303 RESID 358 (L): N 118.626 118.626 123.799 -5.173 RESID 358 (L): HA 3.920 3.920 3.947 -0.027 RESID 358 (L): CA 58.493 58.493 58.395 0.097 RESID 358 (L): CB 42.853 42.853 41.311 1.542 RESID 358 (L): H 7.857 7.857 7.995 -0.138 RESID 359 (F): N 113.525 113.525 113.428 0.097 RESID 359 (F): HA 3.808 3.808 4.409 -0.601 RESID 359 (F): CA 61.696 61.696 60.393 1.303 RESID 359 (F): CB 37.617 37.617 38.566 -0.948 RESID 359 (F): H 8.560 8.560 8.272 0.288 RESID 360 (G): N 107.015 107.015 106.725 0.290 RESID 360 (G): CA 45.118 45.118 45.592 -0.474 RESID 360 (G): H 7.369 7.369 7.849 -0.480 RESID 361 (V): N 117.398 117.398 119.733 -2.335 RESID 361 (V): HA 3.130 3.130 4.093 -0.963 RESID 361 (V): CA 65.171 65.171 63.697 1.474 RESID 361 (V): CB 32.535 32.535 33.009 -0.474 RESID 361 (V): H 6.841 6.841 7.641 -0.800 RESID 362 (Y): N 111.888 111.888 118.910 -7.022 RESID 362 (Y): HA 4.292 4.292 4.556 -0.264 RESID 362 (Y): CA 59.403 59.403 59.784 -0.381 RESID 362 (Y): CB 40.764 40.764 38.101 2.663 RESID 362 (Y): H 7.156 7.156 8.090 -0.934 RESID 363 (G): N 103.160 103.160 103.801 -0.641 RESID 363 (G): CA 43.894 43.894 44.288 -0.394 RESID 363 (G): H 7.473 7.473 7.302 0.171 RESID 364 (D): N 116.898 116.898 118.877 -1.979 RESID 364 (D): HA 4.384 4.384 4.627 -0.243 RESID 364 (D): CA 52.647 52.647 53.919 -1.272 RESID 364 (D): H 8.083 8.083 8.113 -0.030 RESID 366 (Q): N 125.155 125.155 119.931 5.224 RESID 366 (Q): HA 4.317 4.317 4.716 -0.399 RESID 366 (Q): CA 56.211 56.211 56.933 -0.722 RESID 366 (Q): CB 29.211 29.211 32.300 -3.089 RESID 366 (Q): H 9.638 9.638 9.008 0.630 RESID 367 (R): N 112.164 112.164 115.343 -3.179 RESID 367 (R): HA 5.321 5.321 4.494 0.827 RESID 367 (R): CA 55.519 55.519 55.459 0.060 RESID 367 (R): CB 35.695 35.695 34.857 0.838 RESID 367 (R): H 7.426 7.426 8.095 -0.669 RESID 368 (V): N 119.377 119.377 117.781 1.596 RESID 368 (V): HA 4.888 4.888 4.716 0.172 RESID 368 (V): CA 60.991 60.991 60.743 0.248 RESID 368 (V): CB 37.192 37.192 36.263 0.929 RESID 368 (V): H 8.564 8.564 8.436 0.128 RESID 369 (K): N 126.587 126.587 121.906 4.681 RESID 369 (K): HA 5.035 5.035 4.887 0.148 RESID 369 (K): CA 54.619 54.619 55.601 -0.982 RESID 369 (K): H 9.065 9.065 8.829 0.236 RESID 370 (I): N 128.806 128.806 122.241 6.565 RESID 370 (I): HA 4.065 4.065 4.362 -0.297 RESID 370 (I): CA 62.798 62.798 60.180 2.618 RESID 370 (I): CB 37.505 37.505 42.027 -4.522 RESID 370 (I): H 8.832 8.832 8.745 0.087 RESID 371 (L): N 127.476 127.476 123.295 4.181 RESID 371 (L): HA 3.937 3.937 4.755 -0.818 RESID 371 (L): CA 55.179 55.179 54.196 0.983 RESID 371 (L): H 8.020 8.020 8.713 -0.693 RESID 376 (D): N 113.413 113.413 122.924 -9.511 RESID 376 (D): HA 4.406 4.406 4.590 -0.184 RESID 376 (D): CA 52.543 52.543 54.935 -2.392 RESID 376 (D): CB 41.506 41.506 40.615 0.891 RESID 376 (D): H 7.764 7.764 8.476 -0.712 RESID 377 (S): N 114.345 114.345 116.788 -2.443 RESID 377 (S): HA 5.792 5.792 5.064 0.728 RESID 377 (S): CA 57.539 57.539 57.473 0.066 RESID 377 (S): CB 68.010 68.010 66.985 1.025 RESID 377 (S): H 8.378 8.378 8.589 -0.211 RESID 378 (A): N 120.230 120.230 121.202 -0.972 RESID 378 (A): HA 5.170 5.170 4.705 0.465 RESID 378 (A): CA 50.108 50.108 51.528 -1.420 RESID 378 (A): CB 24.307 24.307 21.898 2.409 RESID 378 (A): H 9.189 9.189 8.862 0.327 RESID 379 (L): N 118.025 118.025 119.520 -1.495 RESID 379 (L): HA 5.450 5.450 5.173 0.277 RESID 379 (L): CA 52.336 52.336 54.339 -2.002 RESID 379 (L): CB 44.445 44.445 46.975 -2.530 RESID 379 (L): H 8.859 8.859 8.539 0.320 RESID 380 (I): N 119.985 119.985 123.597 -3.612 RESID 380 (I): HA 4.520 4.520 4.507 0.013 RESID 380 (I): CA 59.377 59.377 59.304 0.073 RESID 380 (I): CB 40.730 40.730 42.328 -1.597 RESID 380 (I): H 8.842 8.842 8.921 -0.079 RESID 381 (Q): N 126.746 126.746 122.057 4.689 RESID 381 (Q): HA 4.956 4.956 4.767 0.189 RESID 381 (Q): CA 54.377 54.377 54.657 -0.280 RESID 381 (Q): CB 31.211 31.211 31.540 -0.329 RESID 381 (Q): H 8.647 8.647 8.698 -0.051 RESID 382 (M): N 124.864 124.864 120.881 3.983 RESID 382 (M): HA 5.228 5.228 4.847 0.381 RESID 382 (M): CA 53.089 53.089 53.275 -0.186 RESID 382 (M): CB 32.829 32.829 36.854 -4.025 RESID 382 (M): H 8.870 8.870 8.700 0.170 RESID 383 (A): N 118.520 118.520 122.302 -3.782 RESID 383 (A): HA 4.004 4.004 4.264 -0.260 RESID 383 (A): CA 55.041 55.041 52.343 2.698 RESID 383 (A): CB 19.855 19.855 19.064 0.791 RESID 383 (A): H 7.535 7.535 8.392 -0.857 RESID 384 (D): N 107.044 107.044 115.000 -7.956 RESID 384 (D): HA 4.441 4.441 4.303 0.138 RESID 384 (D): CA 52.858 52.858 54.384 -1.526 RESID 384 (D): CB 42.160 42.160 38.882 3.278 RESID 384 (D): H 7.049 7.049 8.272 -1.223 RESID 385 (G): N 104.559 104.559 103.566 0.993 RESID 385 (G): CA 45.869 45.869 45.431 0.438 RESID 385 (G): H 8.707 8.707 8.316 0.391 RESID 386 (N): N 121.978 121.978 113.932 8.046 RESID 386 (N): HA 4.459 4.459 4.752 -0.293 RESID 386 (N): CA 55.920 55.920 53.369 2.551 RESID 386 (N): CB 38.034 38.034 39.362 -1.328 RESID 386 (N): H 8.443 8.443 8.181 0.262 RESID 387 (Q): N 119.918 119.918 118.455 1.463 RESID 387 (Q): HA 3.860 3.860 4.525 -0.665 RESID 387 (Q): CA 59.168 59.168 57.869 1.299 RESID 387 (Q): H 8.608 8.608 8.621 -0.013 RESID 388 (S): N 111.772 111.772 117.501 -5.729 RESID 388 (S): HA 4.063 4.063 4.179 -0.116 RESID 388 (S): CA 61.598 61.598 61.387 0.211 RESID 388 (S): CB 61.327 61.327 62.694 -1.367 RESID 388 (S): H 7.687 7.687 8.624 -0.937 RESID 389 (Q): N 119.765 119.765 120.020 -0.255 RESID 389 (Q): HA 3.757 3.757 4.186 -0.429 RESID 389 (Q): CA 59.390 59.390 58.734 0.656 RESID 389 (Q): CB 28.239 28.239 27.439 0.800 RESID 389 (Q): H 7.313 7.313 8.897 -1.584 RESID 390 (L): N 119.151 119.151 122.087 -2.936 RESID 390 (L): HA 3.809 3.809 4.174 -0.365 RESID 390 (L): CA 58.206 58.206 57.300 0.906 RESID 390 (L): CB 42.739 42.739 40.890 1.849 RESID 390 (L): H 7.873 7.873 7.908 -0.035 RESID 391 (A): N 117.955 117.955 121.814 -3.859 RESID 391 (A): HA 3.488 3.488 4.180 -0.692 RESID 391 (A): CA 55.101 55.101 55.367 -0.266 RESID 391 (A): CB 18.596 18.596 18.434 0.162 RESID 391 (A): H 8.126 8.126 8.340 -0.214 RESID 392 (M): N 115.175 115.175 119.614 -4.439 RESID 392 (M): HA 3.607 3.607 4.196 -0.589 RESID 392 (M): CA 60.013 60.013 58.131 1.882 RESID 392 (M): CB 33.087 33.087 31.931 1.156 RESID 392 (M): H 8.004 8.004 8.417 -0.413 RESID 393 (N): N 114.643 114.643 116.558 -1.915 RESID 393 (N): HA 4.147 4.147 4.446 -0.299 RESID 393 (N): CA 55.844 55.844 56.174 -0.330 RESID 393 (N): CB 38.108 38.108 38.733 -0.625 RESID 393 (N): H 8.059 8.059 8.213 -0.154 RESID 394 (H): N 113.378 113.378 117.071 -3.693 RESID 394 (H): HA 4.569 4.569 4.514 0.055 RESID 394 (H): CA 57.436 57.436 58.808 -1.372 RESID 394 (H): CB 31.380 31.380 30.942 0.438 RESID 394 (H): H 7.410 7.410 8.269 -0.859 RESID 395 (L): N 113.636 113.636 116.460 -2.824 RESID 395 (L): HA 4.311 4.311 4.214 0.097 RESID 395 (L): CA 54.959 54.959 55.266 -0.306 RESID 395 (L): CB 42.445 42.445 41.813 0.632 RESID 395 (L): H 7.928 7.928 8.145 -0.217 RESID 396 (N): N 114.468 114.468 119.077 -4.609 RESID 396 (N): HA 4.192 4.192 4.736 -0.544 RESID 396 (N): CA 56.494 56.494 54.872 1.622 RESID 396 (N): CB 39.606 39.606 38.946 0.660 RESID 396 (N): H 7.337 7.337 8.136 -0.799 RESID 397 (G): N 113.631 113.631 104.717 8.914 RESID 397 (G): CA 45.912 45.912 45.473 0.439 RESID 397 (G): H 8.691 8.691 7.508 1.183 RESID 398 (Q): N 116.743 116.743 120.849 -4.106 RESID 398 (Q): HA 4.304 4.304 4.004 0.300 RESID 398 (Q): CA 53.727 53.727 57.220 -3.493 RESID 398 (Q): CB 27.520 27.520 29.338 -1.818 RESID 398 (Q): H 7.289 7.289 7.660 -0.371 RESID 399 (K): N 118.871 118.871 117.986 0.885 RESID 399 (K): HA 4.893 4.893 4.292 0.601 RESID 399 (K): CA 55.338 55.338 57.055 -1.717 RESID 399 (K): CB 34.045 34.045 31.413 2.632 RESID 399 (K): H 8.548 8.548 7.898 0.650 RESID 400 (M): N 121.680 121.680 114.601 7.079 RESID 400 (M): HA 4.283 4.283 4.501 -0.218 RESID 400 (M): CA 54.234 54.234 55.459 -1.226 RESID 400 (M): CB 34.079 34.079 31.579 2.500 RESID 400 (M): H 8.832 8.832 8.414 0.418 RESID 401 (Y): N 129.838 129.838 117.181 12.657 RESID 401 (Y): HA 4.367 4.367 4.622 -0.255 RESID 401 (Y): CA 58.517 58.517 59.105 -0.588 RESID 401 (Y): CB 36.199 36.199 40.407 -4.208 RESID 401 (Y): H 10.355 10.355 8.168 2.187 RESID 402 (G): N 102.206 102.206 106.319 -4.113 RESID 402 (G): CA 45.793 45.793 45.053 0.740 RESID 402 (G): H 9.111 9.111 8.281 0.830 RESID 403 (K): N 119.554 119.554 117.603 1.951 RESID 403 (K): HA 4.534 4.534 4.606 -0.072 RESID 403 (K): CA 53.944 53.944 54.991 -1.047 RESID 403 (K): CB 35.262 35.262 34.763 0.499 RESID 403 (K): H 7.511 7.511 7.608 -0.097 RESID 404 (I): N 120.369 120.369 121.964 -1.595 RESID 404 (I): HA 4.028 4.028 3.969 0.059 RESID 404 (I): CA 60.763 60.763 61.173 -0.410 RESID 404 (I): CB 36.887 36.887 37.348 -0.461 RESID 404 (I): H 8.337 8.337 8.871 -0.534 RESID 405 (I): N 125.586 125.586 119.550 6.036 RESID 405 (I): CB 39.713 39.713 36.761 2.952 RESID 405 (I): H 8.724 8.724 7.508 1.216 RESID 406 (R): N 121.668 121.668 123.993 -2.325 RESID 406 (R): HA 5.055 5.055 4.529 0.526 RESID 406 (R): CA 53.736 53.736 56.349 -2.613 RESID 406 (R): CB 31.596 31.596 31.187 0.409 RESID 406 (R): H 8.154 8.154 7.929 0.225 RESID 407 (V): N 124.189 124.189 124.958 -0.769 RESID 407 (V): HA 4.992 4.992 4.913 0.079 RESID 407 (V): CA 61.249 61.249 61.339 -0.090 RESID 407 (V): CB 34.454 34.454 36.265 -1.811 RESID 407 (V): H 8.915 8.915 8.150 0.765 RESID 408 (T): N 117.424 117.424 114.711 2.713 RESID 408 (T): HA 4.719 4.719 4.630 0.089 RESID 408 (T): CA 59.339 59.339 60.083 -0.744 RESID 408 (T): CB 71.919 71.919 71.657 0.262 RESID 408 (T): H 8.883 8.883 8.908 -0.025 RESID 409 (L): N 120.939 120.939 121.839 -0.900 RESID 409 (L): HA 4.427 4.427 4.310 0.117 RESID 409 (L): CA 55.004 55.004 54.672 0.332 RESID 409 (L): CB 42.524 42.524 42.038 0.485 RESID 409 (L): H 8.268 8.268 8.483 -0.215 RESID 410 (S): N 118.432 118.432 117.508 0.924 RESID 410 (S): HA 4.305 4.305 4.233 0.072 RESID 410 (S): CA 57.162 57.162 58.827 -1.665 RESID 410 (S): CB 64.100 64.100 63.293 0.807 RESID 410 (S): H 8.428 8.428 8.384 0.044 RESID 414 (T): N 108.862 108.862 111.964 -3.102 RESID 414 (T): HA 4.136 4.136 4.197 -0.061 RESID 414 (T): CA 59.816 59.816 61.828 -2.012 RESID 414 (T): CB 70.800 70.800 69.332 1.468 RESID 414 (T): H 7.507 7.507 8.158 -0.651 RESID 415 (V): N 121.621 121.621 119.713 1.908 RESID 415 (V): HA 3.822 3.822 4.059 -0.237 RESID 415 (V): CA 61.506 61.506 61.875 -0.369 RESID 415 (V): CB 32.010 32.010 32.758 -0.748 RESID 415 (V): H 8.146 8.146 8.102 0.044 RESID 416 (Q): N 125.218 125.218 117.499 7.719 RESID 416 (Q): HA 4.094 4.094 4.319 -0.225 RESID 416 (Q): CA 55.773 55.773 55.833 -0.060 RESID 416 (Q): CB 29.525 29.525 28.831 0.694 RESID 416 (Q): H 8.330 8.330 8.291 0.039 RESID 417 (L): N 123.766 123.766 120.265 3.501 RESID 417 (L): HA 4.438 4.438 4.145 0.293 RESID 417 (L): CA 52.059 52.059 55.083 -3.024 RESID 417 (L): CB 40.725 40.725 39.432 1.293 RESID 417 (L): H 8.331 8.331 8.222 0.109 RESID 418 (P): HA 4.320 4.320 4.320 -0.000 RESID 418 (P): CA 62.898 62.898 63.788 -0.890 RESID 418 (P): CB 31.775 31.775 32.159 -0.384 RESID 419 (R): N 120.079 120.079 119.683 0.396 RESID 419 (R): HA 4.143 4.143 4.348 -0.205 RESID 419 (R): CA 56.001 56.001 54.928 1.073 RESID 419 (R): CB 30.528 30.528 30.727 -0.199 RESID 419 (R): H 8.312 8.312 7.878 0.434 RESID 420 (E): N 120.304 120.304 119.287 1.017 RESID 420 (E): HA 4.044 4.044 4.144 -0.100 RESID 420 (E): CA 57.510 57.510 58.401 -0.891 RESID 420 (E): CB 29.326 29.326 29.334 -0.008 RESID 420 (E): H 8.373 8.373 8.690 -0.317 RESID 421 (G): N 110.113 110.113 105.403 4.710 RESID 421 (G): CA 45.492 45.492 44.788 0.704 RESID 421 (G): H 8.435 8.435 8.113 0.322 RESID 422 (L): N 120.215 120.215 121.073 -0.858 RESID 422 (L): HA 4.328 4.328 5.096 -0.768 RESID 422 (L): CA 54.684 54.684 53.757 0.927 RESID 422 (L): CB 42.529 42.529 42.222 0.307 RESID 422 (L): H 7.790 7.790 8.015 -0.225 RESID 423 (D): N 119.671 119.671 118.974 0.697 RESID 423 (D): HA 4.522 4.522 4.298 0.224 RESID 423 (D): CA 53.814 53.814 55.567 -1.753 RESID 423 (D): CB 41.016 41.016 40.389 0.627 RESID 423 (D): H 8.245 8.245 8.520 -0.275 RESID 424 (D): N 120.793 120.793 114.563 6.230 RESID 424 (D): HA 4.445 4.445 4.340 0.105 RESID 424 (D): CA 54.392 54.392 55.211 -0.819 RESID 424 (D): CB 40.887 40.887 40.463 0.424 RESID 424 (D): H 8.216 8.216 8.396 -0.180 RESID 425 (Q): N 117.191 117.191 116.756 0.435 RESID 425 (Q): HA 4.105 4.105 4.561 -0.456 RESID 425 (Q): CA 56.115 56.115 56.462 -0.347 RESID 425 (Q): CB 27.199 27.199 31.523 -4.324 RESID 425 (Q): H 8.380 8.380 8.205 0.175 RESID 426 (G): N 106.974 106.974 108.485 -1.511 RESID 426 (G): CA 45.359 45.359 45.558 -0.199 RESID 426 (G): H 8.240 8.240 8.394 -0.154 RESID 427 (L): N 119.079 119.079 119.924 -0.845 RESID 427 (L): HA 4.296 4.296 4.408 -0.112 RESID 427 (L): CA 55.145 55.145 55.453 -0.308 RESID 427 (L): CB 42.185 42.185 40.248 1.937 RESID 427 (L): H 7.842 7.842 8.071 -0.229 RESID 428 (T): N 114.326 114.326 109.331 4.995 RESID 428 (T): HA 5.180 5.180 4.444 0.736 RESID 428 (T): CA 60.733 60.733 60.615 0.118 RESID 428 (T): CB 69.920 69.920 70.725 -0.805 RESID 428 (T): H 8.031 8.031 7.417 0.614 RESID 429 (K): N 122.898 122.898 121.709 1.189 RESID 429 (K): HA 4.257 4.257 4.348 -0.091 RESID 429 (K): CA 54.434 54.434 55.596 -1.162 RESID 429 (K): CB 36.499 36.499 33.511 2.988 RESID 429 (K): H 8.787 8.787 8.626 0.161 RESID 430 (D): N 123.273 123.273 124.448 -1.175 RESID 430 (D): HA 4.745 4.745 4.552 0.193 RESID 430 (D): CA 53.195 53.195 53.083 0.112 RESID 430 (D): CB 43.175 43.175 39.826 3.349 RESID 430 (D): H 8.327 8.327 8.548 -0.221 RESID 431 (F): N 123.916 123.916 117.912 6.004 RESID 431 (F): HA 4.518 4.518 4.347 0.171 RESID 431 (F): CA 57.200 57.200 56.377 0.823 RESID 431 (F): CB 40.944 40.944 37.094 3.850 RESID 431 (F): H 8.723 8.723 7.700 1.023 RESID 432 (G): N 108.085 108.085 107.359 0.726 RESID 432 (G): CA 47.309 47.309 46.379 0.930 RESID 432 (G): H 8.741 8.741 8.586 0.155 RESID 433 (N): N 117.492 117.492 115.980 1.512 RESID 433 (N): HA 4.772 4.772 4.978 -0.206 RESID 433 (N): CA 53.187 53.187 52.337 0.849 RESID 433 (N): CB 38.024 38.024 39.761 -1.738 RESID 433 (N): H 8.907 8.907 7.578 1.329 RESID 434 (S): N 113.570 113.570 118.891 -5.321 RESID 434 (S): HA 4.336 4.336 4.624 -0.288 RESID 434 (S): CA 56.275 56.275 58.859 -2.584 RESID 434 (S): CB 63.723 63.723 63.475 0.248 RESID 434 (S): H 7.217 7.217 8.333 -1.116 RESID 435 (P): HA 4.505 4.505 4.370 0.135 RESID 435 (P): CA 63.360 63.360 63.800 -0.440 RESID 436 (L): N 116.190 116.190 114.682 1.508 RESID 436 (L): HA 4.223 4.223 5.209 -0.986 RESID 436 (L): CA 54.521 54.521 54.706 -0.186 RESID 436 (L): CB 41.964 41.964 41.296 0.668 RESID 436 (L): H 8.180 8.180 7.964 0.216 RESID 437 (H): N 120.084 120.084 114.773 5.311 RESID 437 (H): HA 4.408 4.408 5.042 -0.634 RESID 437 (H): CA 56.135 56.135 54.877 1.258 RESID 437 (H): CB 31.500 31.500 32.356 -0.856 RESID 437 (H): H 7.079 7.079 7.021 0.058 RESID 438 (R): N 123.100 123.100 118.354 4.746 RESID 438 (R): H 9.419 9.419 8.378 1.041 RESID 439 (F): N 118.182 118.182 119.908 -1.726 RESID 439 (F): HA 4.327 4.327 4.876 -0.549 RESID 439 (F): CA 58.654 58.654 56.818 1.836 RESID 439 (F): CB 37.270 37.270 41.670 -4.400 RESID 439 (F): H 9.546 9.546 8.173 1.373 RESID 443 (G): N 108.659 108.659 103.310 5.349 RESID 443 (G): CA 44.948 44.948 45.378 -0.430 RESID 443 (G): H 8.487 8.487 8.025 0.462 RESID 449 (N): N 117.354 117.354 119.508 -2.154 RESID 449 (N): H 7.701 7.701 8.125 -0.424 RESID 450 (I): N 119.490 119.490 110.006 9.484 RESID 450 (I): HA 3.925 3.925 3.590 0.335 RESID 450 (I): CA 60.361 60.361 62.798 -2.438 RESID 450 (I): CB 37.986 37.986 37.538 0.449 RESID 450 (I): H 7.248 7.248 7.611 -0.363 RESID 451 (F): N 124.548 124.548 119.182 5.366 RESID 451 (F): CB 40.010 40.010 41.358 -1.348 RESID 451 (F): H 7.718 7.718 8.130 -0.412 RESID 453 (P): HA 1.450 1.450 2.430 -0.980 RESID 453 (P): CA 62.380 62.380 61.691 0.689 RESID 454 (S): N 116.618 116.618 115.071 1.547 RESID 454 (S): HA 4.415 4.415 4.511 -0.096 RESID 454 (S): CA 55.657 55.657 57.425 -1.768 RESID 454 (S): CB 65.778 65.778 64.694 1.084 RESID 454 (S): H 6.517 6.517 7.607 -1.090 RESID 455 (A): N 119.555 119.555 123.048 -3.493 RESID 455 (A): HA 4.016 4.016 4.526 -0.510 RESID 455 (A): CA 53.527 53.527 53.270 0.257 RESID 455 (A): CB 18.032 18.032 19.511 -1.479 RESID 455 (A): H 8.333 8.333 8.709 -0.376 RESID 456 (T): N 111.646 111.646 114.127 -2.481 RESID 456 (T): HA 4.432 4.432 5.040 -0.608 RESID 456 (T): CA 62.792 62.792 61.370 1.422 RESID 456 (T): CB 68.470 68.470 70.869 -2.399 RESID 456 (T): H 8.004 8.004 7.560 0.444 RESID 457 (L): N 126.262 126.262 123.760 2.502 RESID 457 (L): HA 4.840 4.840 4.570 0.270 RESID 457 (L): CA 52.152 52.152 54.236 -2.084 RESID 457 (L): CB 44.472 44.472 42.931 1.542 RESID 457 (L): H 9.281 9.281 9.229 0.052 RESID 458 (H): N 120.612 120.612 125.084 -4.472 RESID 458 (H): HA 4.827 4.827 4.760 0.067 RESID 458 (H): CA 55.127 55.127 56.867 -1.740 RESID 458 (H): CB 33.200 33.200 32.550 0.650 RESID 458 (H): H 8.883 8.883 9.127 -0.244 RESID 459 (L): N 128.382 128.382 120.121 8.261 RESID 459 (L): HA 5.262 5.262 4.893 0.369 RESID 459 (L): CA 53.173 53.173 53.555 -0.382 RESID 459 (L): CB 43.880 43.880 45.205 -1.325 RESID 459 (L): H 9.093 9.093 8.607 0.486 RESID 460 (S): N 112.154 112.154 114.951 -2.797 RESID 460 (S): HA 5.261 5.261 5.048 0.213 RESID 460 (S): CA 57.334 57.334 58.160 -0.826 RESID 460 (S): CB 65.964 65.964 64.516 1.448 RESID 460 (S): H 8.927 8.927 8.574 0.353 RESID 461 (N): N 116.860 116.860 119.211 -2.351 RESID 461 (N): HA 4.381 4.381 4.620 -0.239 RESID 461 (N): CA 53.424 53.424 53.649 -0.225 RESID 461 (N): CB 38.181 38.181 38.843 -0.662 RESID 461 (N): H 8.408 8.408 8.820 -0.412 RESID 462 (I): N 117.706 117.706 124.621 -6.915 RESID 462 (I): HA 4.340 4.340 4.175 0.165 RESID 462 (I): CA 58.677 58.677 59.720 -1.043 RESID 462 (I): CB 38.264 38.264 38.298 -0.034 RESID 462 (I): H 7.856 7.856 7.625 0.231 RESID 464 (P): HA 4.228 4.228 4.393 -0.165 RESID 464 (P): CA 64.305 64.305 64.624 -0.318 RESID 464 (P): CB 31.721 31.721 31.979 -0.258 RESID 465 (S): N 108.155 108.155 113.016 -4.861 RESID 465 (S): HA 4.122 4.122 4.484 -0.362 RESID 465 (S): CA 58.395 58.395 57.960 0.435 RESID 465 (S): CB 62.901 62.901 63.874 -0.973 RESID 465 (S): H 7.342 7.342 8.296 -0.954 RESID 466 (V): N 122.606 122.606 120.703 1.903 RESID 466 (V): HA 4.004 4.004 4.136 -0.132 RESID 466 (V): CA 62.816 62.816 61.374 1.442 RESID 466 (V): CB 32.613 32.613 33.550 -0.937 RESID 466 (V): H 7.291 7.291 7.190 0.101 RESID 467 (A): N 128.651 128.651 128.741 -0.090 RESID 467 (A): HA 4.765 4.765 4.582 0.183 RESID 467 (A): CA 49.998 49.998 51.057 -1.060 RESID 467 (A): CB 21.435 21.435 20.734 0.701 RESID 467 (A): H 8.832 8.832 7.753 1.079 RESID 468 (E): N 121.861 121.861 119.299 2.562 RESID 468 (E): HA 2.942 2.942 3.678 -0.736 RESID 468 (E): CA 59.835 59.835 59.282 0.553 RESID 468 (E): CB 28.137 28.137 29.115 -0.978 RESID 468 (E): H 9.085 9.085 8.768 0.317 RESID 469 (E): N 115.238 115.238 116.927 -1.689 RESID 469 (E): HA 3.636 3.636 4.129 -0.493 RESID 469 (E): CA 59.975 59.975 58.422 1.553 RESID 469 (E): CB 28.975 28.975 29.055 -0.080 RESID 469 (E): H 9.127 9.127 8.650 0.477 RESID 470 (D): N 116.539 116.539 119.558 -3.019 RESID 470 (D): HA 4.279 4.279 4.814 -0.535 RESID 470 (D): CA 57.178 57.178 55.534 1.644 RESID 470 (D): CB 41.111 41.111 43.496 -2.385 RESID 470 (D): H 6.845 6.845 8.171 -1.326 RESID 471 (L): N 118.706 118.706 121.083 -2.377 RESID 471 (L): HA 3.995 3.995 3.896 0.099 RESID 471 (L): CA 57.592 57.592 58.055 -0.463 RESID 471 (L): H 7.174 7.174 8.663 -1.489 RESID 472 (R): N 117.480 117.480 118.624 -1.144 RESID 472 (R): HA 3.602 3.602 4.399 -0.797 RESID 472 (R): CA 61.081 61.081 59.496 1.585 RESID 472 (R): CB 29.813 29.813 28.826 0.987 RESID 472 (R): H 8.427 8.427 8.218 0.209 RESID 473 (T): N 114.788 114.788 116.149 -1.361 RESID 473 (T): HA 3.762 3.762 4.007 -0.245 RESID 473 (T): CA 66.512 66.512 65.224 1.288 RESID 473 (T): CB 68.939 68.939 68.626 0.313 RESID 473 (T): H 7.781 7.781 7.537 0.244 RESID 474 (L): N 120.563 120.563 121.229 -0.666 RESID 474 (L): HA 3.768 3.768 4.013 -0.245 RESID 474 (L): CA 58.275 58.275 58.194 0.082 RESID 474 (L): CB 42.664 42.664 41.577 1.087 RESID 474 (L): H 7.467 7.467 7.709 -0.242 RESID 475 (F): N 114.134 114.134 118.156 -4.022 RESID 475 (F): HA 3.770 3.770 4.449 -0.679 RESID 475 (F): CA 61.618 61.618 58.895 2.723 RESID 475 (F): CB 38.122 38.122 38.215 -0.093 RESID 475 (F): H 7.983 7.983 8.706 -0.723 RESID 476 (A): N 125.602 125.602 120.489 5.113 RESID 476 (A): HA 4.301 4.301 3.416 0.885 RESID 476 (A): CA 54.154 54.154 52.956 1.198 RESID 476 (A): CB 18.030 18.030 18.030 0.000 RESID 476 (A): H 8.591 8.591 7.583 1.008 RESID 477 (N): N 115.515 115.515 112.794 2.721 RESID 477 (N): HA 4.533 4.533 4.776 -0.243 RESID 477 (N): CA 54.536 54.536 52.904 1.632 RESID 477 (N): CB 37.899 37.899 39.698 -1.799 RESID 477 (N): H 7.942 7.942 7.780 0.162 RESID 478 (T): N 107.903 107.903 112.950 -5.047 RESID 478 (T): HA 4.315 4.315 4.287 0.028 RESID 478 (T): CA 63.079 63.079 64.397 -1.319 RESID 478 (T): CB 71.023 71.023 69.487 1.536 RESID 478 (T): H 7.250 7.250 7.445 -0.195 RESID 479 (G): N 107.479 107.479 108.153 -0.674 RESID 479 (G): CA 44.851 44.851 44.953 -0.102 RESID 479 (G): H 7.945 7.945 7.746 0.199 RESID 480 (G): N 105.949 105.949 109.284 -3.335 RESID 480 (G): CA 43.583 43.583 43.969 -0.386 RESID 480 (G): H 6.830 6.830 7.650 -0.820 RESID 481 (T): N 115.776 115.776 113.212 2.564 RESID 481 (T): HA 4.343 4.343 4.878 -0.535 RESID 481 (T): CA 62.206 62.206 62.738 -0.532 RESID 481 (T): CB 70.754 70.754 68.398 2.356 RESID 481 (T): H 9.195 9.195 8.406 0.789 RESID 482 (V): N 124.673 124.673 121.285 3.388 RESID 482 (V): HA 4.118 4.118 4.306 -0.188 RESID 482 (V): CA 62.500 62.500 61.767 0.734 RESID 482 (V): CB 30.909 30.909 33.273 -2.364 RESID 482 (V): H 8.598 8.598 7.693 0.905 RESID 483 (K): N 127.687 127.687 119.650 8.037 RESID 483 (K): HA 4.153 4.153 3.901 0.252 RESID 483 (K): CA 55.958 55.958 57.002 -1.044 RESID 483 (K): CB 33.242 33.242 29.983 3.259 RESID 483 (K): H 9.126 9.126 7.963 1.163 RESID 484 (A): N 117.315 117.315 121.469 -4.154 RESID 484 (A): HA 4.422 4.422 4.140 0.282 RESID 484 (A): CA 52.026 52.026 52.853 -0.827 RESID 484 (A): CB 22.169 22.169 19.645 2.524 RESID 484 (A): H 7.659 7.659 7.534 0.125 RESID 485 (F): N 120.002 120.002 124.103 -4.101 RESID 485 (F): HA 4.735 4.735 5.600 -0.865 RESID 485 (F): CA 57.371 57.371 55.745 1.625 RESID 485 (F): CB 43.341 43.341 42.329 1.012 RESID 485 (F): H 8.343 8.343 8.256 0.087 RESID 486 (K): N 126.958 126.958 127.868 -0.910 RESID 486 (K): HA 4.146 4.146 4.349 -0.203 RESID 486 (K): CA 56.021 56.021 54.452 1.569 RESID 486 (K): CB 36.627 36.627 35.306 1.321 RESID 486 (K): H 7.970 7.970 8.411 -0.441 RESID 487 (F): N 125.035 125.035 120.940 4.095 RESID 487 (F): HA 4.473 4.473 5.107 -0.634 RESID 487 (F): CA 59.255 59.255 54.621 4.634 RESID 487 (F): CB 40.457 40.457 40.911 -0.454 RESID 487 (F): H 8.775 8.775 7.617 1.158 RESID 492 (K): N 114.927 114.927 117.951 -3.024 RESID 492 (K): CB 32.956 32.956 32.165 0.791 RESID 492 (K): H 8.096 8.096 8.562 -0.466 RESID 493 (M): N 112.539 112.539 115.370 -2.831 RESID 493 (M): HA 5.230 5.230 4.839 0.391 RESID 493 (M): CA 53.413 53.413 54.299 -0.886 RESID 493 (M): CB 32.195 32.195 37.200 -5.005 RESID 493 (M): H 7.738 7.738 7.657 0.081 RESID 494 (A): N 119.907 119.907 120.250 -0.343 RESID 494 (A): CB 24.557 24.557 22.334 2.223 RESID 494 (A): H 8.758 8.758 8.651 0.107 RESID 495 (L): N 118.547 118.547 115.655 2.892 RESID 495 (L): HA 4.430 4.430 5.272 -0.842 RESID 495 (L): CA 55.205 55.205 53.647 1.558 RESID 495 (L): CB 45.542 45.542 45.526 0.016 RESID 495 (L): H 8.263 8.263 8.374 -0.111 RESID 496 (L): N 120.496 120.496 119.279 1.217 RESID 496 (L): HA 5.089 5.089 5.435 -0.346 RESID 496 (L): CA 52.949 52.949 53.845 -0.896 RESID 496 (L): CB 45.607 45.607 45.951 -0.344 RESID 496 (L): H 8.391 8.391 9.009 -0.618 RESID 497 (Q): N 127.280 127.280 120.798 6.482 RESID 497 (Q): HA 5.087 5.087 5.042 0.045 RESID 497 (Q): CA 54.147 54.147 54.510 -0.363 RESID 497 (Q): CB 32.584 32.584 31.630 0.954 RESID 497 (Q): H 8.728 8.728 8.423 0.305 RESID 498 (M): N 124.717 124.717 123.649 1.068 RESID 498 (M): HA 5.665 5.665 4.559 1.106 RESID 498 (M): CA 52.930 52.930 54.443 -1.513 RESID 498 (M): CB 31.133 31.133 33.841 -2.708 RESID 498 (M): H 8.678 8.678 8.537 0.141 RESID 499 (A): N 118.759 118.759 123.579 -4.820 RESID 499 (A): HA 3.912 3.912 4.298 -0.386 RESID 499 (A): CA 55.801 55.801 53.745 2.056 RESID 499 (A): CB 19.594 19.594 19.525 0.069 RESID 499 (A): H 8.139 8.139 8.707 -0.568 RESID 500 (T): N 99.768 99.768 108.677 -8.909 RESID 500 (T): HA 4.722 4.722 4.510 0.212 RESID 500 (T): CA 58.087 58.087 60.511 -2.424 RESID 500 (T): H 6.939 6.939 7.347 -0.408 RESID 501 (V): N 121.001 121.001 124.693 -3.692 RESID 501 (V): HA 3.372 3.372 4.108 -0.736 RESID 501 (V): CA 66.115 66.115 65.602 0.513 RESID 501 (V): CB 31.556 31.556 31.911 -0.355 RESID 501 (V): H 8.712 8.712 8.711 0.001 RESID 502 (E): N 118.994 118.994 120.596 -1.602 RESID 502 (E): HA 3.891 3.891 4.166 -0.275 RESID 502 (E): CA 61.141 61.141 60.240 0.901 RESID 502 (E): CB 29.023 29.023 29.292 -0.269 RESID 502 (E): H 8.602 8.602 7.972 0.630 RESID 503 (E): N 118.481 118.481 119.116 -0.635 RESID 503 (E): HA 3.936 3.936 4.169 -0.233 RESID 503 (E): CA 58.747 58.747 59.014 -0.267 RESID 503 (E): CB 28.055 28.055 29.280 -1.225 RESID 503 (E): H 7.921 7.921 8.753 -0.832 RESID 504 (A): N 124.527 124.527 124.095 0.432 RESID 504 (A): HA 4.186 4.186 4.171 0.015 RESID 504 (A): CA 55.880 55.880 55.546 0.334 RESID 504 (A): CB 19.569 19.569 18.613 0.956 RESID 504 (A): H 7.828 7.828 8.274 -0.446 RESID 505 (I): N 117.570 117.570 119.864 -2.294 RESID 505 (I): HA 3.593 3.593 4.002 -0.409 RESID 505 (I): CA 66.680 66.680 64.960 1.720 RESID 505 (I): CB 38.715 38.715 38.062 0.653 RESID 505 (I): H 8.648 8.648 8.574 0.074 RESID 506 (Q): N 115.758 115.758 119.367 -3.609 RESID 506 (Q): HA 3.696 3.696 4.160 -0.464 RESID 506 (Q): CA 58.302 58.302 58.407 -0.106 RESID 506 (Q): CB 28.270 28.270 28.231 0.039 RESID 506 (Q): H 7.389 7.389 8.359 -0.970 RESID 507 (A): N 117.991 117.991 123.523 -5.532 RESID 507 (A): HA 3.925 3.925 4.172 -0.247 RESID 507 (A): CA 55.336 55.336 55.458 -0.122 RESID 507 (A): CB 18.673 18.673 18.699 -0.026 RESID 507 (A): H 8.046 8.046 8.239 -0.193 RESID 508 (L): N 119.278 119.278 117.594 1.684 RESID 508 (L): HA 3.592 3.592 4.216 -0.624 RESID 508 (L): CA 60.597 60.597 57.548 3.049 RESID 508 (L): CB 42.028 42.028 40.654 1.374 RESID 508 (L): H 8.303 8.303 8.457 -0.154 RESID 509 (I): N 116.682 116.682 121.570 -4.888 RESID 509 (I): HA 3.397 3.397 3.704 -0.307 RESID 509 (I): CA 66.254 66.254 66.177 0.077 RESID 509 (I): CB 38.282 38.282 37.889 0.394 RESID 509 (I): H 7.923 7.923 8.224 -0.301 RESID 510 (D): N 116.726 116.726 119.693 -2.967 RESID 510 (D): HA 4.517 4.517 4.530 -0.013 RESID 510 (D): CA 57.409 57.409 56.882 0.527 RESID 510 (D): CB 41.673 41.673 41.416 0.257 RESID 510 (D): H 7.985 7.985 8.126 -0.141 RESID 511 (L): N 115.930 115.930 118.198 -2.268 RESID 511 (L): HA 4.516 4.516 4.686 -0.170 RESID 511 (L): CA 54.594 54.594 54.696 -0.102 RESID 511 (L): CB 42.305 42.305 41.974 0.331 RESID 511 (L): H 8.486 8.486 8.014 0.472 RESID 512 (H): N 120.091 120.091 120.419 -0.328 RESID 512 (H): HA 4.333 4.333 4.207 0.126 RESID 512 (H): CA 60.213 60.213 59.788 0.426 RESID 512 (H): CB 30.717 30.717 30.143 0.574 RESID 512 (H): H 8.426 8.426 7.958 0.468 RESID 513 (N): N 123.067 123.067 114.352 8.715 RESID 513 (N): HA 4.058 4.058 4.594 -0.536 RESID 513 (N): CA 55.184 55.184 52.645 2.539 RESID 513 (N): CB 39.154 39.154 38.968 0.186 RESID 513 (N): H 8.513 8.513 8.199 0.314 RESID 514 (Y): N 122.626 122.626 121.196 1.430 RESID 514 (Y): HA 3.901 3.901 4.714 -0.813 RESID 514 (Y): CA 60.423 60.423 57.594 2.829 RESID 514 (Y): CB 40.096 40.096 38.582 1.514 RESID 514 (Y): H 8.179 8.179 7.988 0.191 RESID 515 (N): N 124.311 124.311 120.320 3.991 RESID 515 (N): HA 3.976 3.976 4.670 -0.694 RESID 515 (N): CA 53.133 53.133 53.269 -0.136 RESID 515 (N): CB 36.664 36.664 39.927 -3.263 RESID 515 (N): H 7.942 7.942 8.803 -0.861 RESID 516 (L): N 126.151 126.151 119.449 6.702 RESID 516 (L): HA 4.292 4.292 4.256 0.036 RESID 516 (L): CA 54.941 54.941 55.505 -0.564 RESID 516 (L): CB 42.681 42.681 38.933 3.748 RESID 516 (L): H 8.227 8.227 8.391 -0.164 RESID 517 (G): N 106.864 106.864 103.813 3.051 RESID 517 (G): CA 44.123 44.123 44.013 0.110 RESID 517 (G): H 7.724 7.724 7.255 0.469 RESID 518 (E): N 116.706 116.706 119.492 -2.786 RESID 518 (E): HA 3.790 3.790 4.022 -0.232 RESID 518 (E): CA 57.430 57.430 58.485 -1.055 RESID 518 (E): CB 27.806 27.806 28.960 -1.154 RESID 518 (E): H 8.788 8.788 8.608 0.180 RESID 519 (N): N 112.693 112.693 114.662 -1.969 RESID 519 (N): HA 4.070 4.070 4.805 -0.735 RESID 519 (N): CA 54.406 54.406 52.791 1.615 RESID 519 (N): CB 37.807 37.807 39.753 -1.946 RESID 519 (N): H 8.747 8.747 7.749 0.998 RESID 520 (H): N 117.678 117.678 119.021 -1.343 RESID 520 (H): HA 4.512 4.512 4.155 0.357 RESID 520 (H): CA 55.764 55.764 57.732 -1.968 RESID 520 (H): CB 28.746 28.746 26.605 2.141 RESID 520 (H): H 7.777 7.777 7.596 0.181 RESID 521 (H): N 120.985 120.985 111.159 9.826 RESID 521 (H): HA 4.838 4.838 4.235 0.603 RESID 521 (H): CA 54.557 54.557 55.961 -1.404 RESID 521 (H): CB 28.853 28.853 27.437 1.416 RESID 521 (H): H 8.348 8.348 8.286 0.062 RESID 522 (L): HA 4.215 4.215 4.178 0.037 RESID 522 (L): CA 55.175 55.175 57.819 -2.644 RESID 522 (L): CB 43.513 43.513 42.410 1.103 RESID 523 (R): N 125.142 125.142 112.238 12.904 RESID 523 (R): HA 5.185 5.185 4.304 0.881 RESID 523 (R): CA 54.569 54.569 54.375 0.194 RESID 523 (R): CB 31.066 31.066 32.177 -1.111 RESID 523 (R): H 8.390 8.390 7.894 0.496 RESID 524 (V): N 126.763 126.763 119.977 6.786 RESID 524 (V): HA 4.959 4.959 5.064 -0.105 RESID 524 (V): CA 61.518 61.518 61.347 0.171 RESID 524 (V): CB 34.226 34.226 34.560 -0.334 RESID 524 (V): H 10.635 10.635 8.024 2.611 RESID 525 (S): N 121.217 121.217 118.827 2.390 RESID 525 (S): HA 4.280 4.280 4.489 -0.209 RESID 525 (S): CA 56.945 56.945 56.597 0.348 RESID 525 (S): CB 65.588 65.588 65.367 0.221 RESID 525 (S): H 8.981 8.981 8.864 0.117 RESID 526 (F): N 118.805 118.805 119.694 -0.889 RESID 526 (F): HA 4.909 4.909 5.101 -0.192 RESID 526 (F): CA 58.345 58.345 59.288 -0.943 RESID 526 (F): CB 39.681 39.681 39.761 -0.081 RESID 526 (F): H 7.861 7.861 8.327 -0.466 RESID 527 (S): N 111.583 111.583 114.104 -2.521 RESID 527 (S): HA 4.308 4.308 4.715 -0.407 RESID 527 (S): CA 56.622 56.622 56.820 -0.198 RESID 527 (S): CB 64.804 64.804 64.905 -0.101 RESID 527 (S): H 8.308 8.308 8.307 0.001 RESID 528 (K): N 125.762 125.762 122.751 3.011 RESID 528 (K): HA 3.935 3.935 4.269 -0.334 RESID 528 (K): CA 56.234 56.234 57.354 -1.120 RESID 528 (K): CB 32.598 32.598 32.500 0.098 RESID 528 (K): H 7.676 7.676 8.529 -0.853 RESID 529 (S): N 115.630 115.630 115.785 -0.155 RESID 529 (S): HA 4.356 4.356 4.465 -0.110 RESID 529 (S): CA 58.359 58.359 59.322 -0.963 RESID 529 (S): CB 64.509 64.509 63.786 0.723 RESID 529 (S): H 8.056 8.056 7.599 0.457 RESID 530 (T): N 113.182 113.182 111.547 1.635 RESID 530 (T): HA 4.338 4.338 4.737 -0.399 RESID 530 (T): CA 60.579 60.579 61.011 -0.432 RESID 530 (T): CB 70.753 70.753 71.272 -0.519 RESID 530 (T): H 7.895 7.895 8.156 -0.262 N HA C CA CB H RESID 333 (S): 2.195 0.167 ----- -3.006 1.010 -0.437 RESID 334 (A): 4.286 -0.193 ----- -0.164 -1.074 0.557 RESID 335 (G): 2.982 ----- ----- -0.088 ----- 0.182 RESID 336 (G): -1.453 ----- ----- -0.155 ----- 0.214 RESID 337 (N): -1.138 -0.084 ----- 0.405 -2.767 -0.476 RESID 338 (T): -4.522 -0.022 ----- -0.911 0.816 -0.037 RESID 339 (V): 8.165 ----- ----- ----- -3.112 1.114 RESID 340 (L): 4.163 0.155 ----- -1.987 -0.794 0.547 RESID 341 (L): -5.144 0.297 ----- 0.103 -1.328 0.235 RESID 342 (V): 10.552 0.167 ----- -0.353 -1.783 0.762 RESID 343 (S): 1.610 0.581 ----- 1.683 1.230 0.540 RESID 344 (N): -2.299 -0.151 ----- 0.340 1.468 -0.584 RESID 345 (L): -5.404 -0.265 ----- -0.116 -0.289 0.192 RESID 346 (N): -0.966 -0.242 ----- -0.708 -0.633 -0.115 RESID 347 (E): 9.475 -0.121 ----- 1.096 1.401 0.709 RESID 348 (E): -0.239 -0.240 ----- 1.042 -0.777 -0.875 RESID 349 (M): -2.091 -0.233 ----- -1.750 -0.648 -1.132 RESID 350 (V): -6.173 -0.161 ----- 0.764 2.123 0.054 RESID 351 (T): -4.776 0.414 ----- -4.450 ----- -0.768 RESID 352 (P): ----- -0.419 ----- 4.417 ----- ----- RESID 353 (Q): -3.690 -0.172 ----- -0.257 0.067 -0.623 RESID 354 (S): 0.298 0.199 ----- -0.876 0.241 -0.240 RESID 355 (L): -0.415 -0.044 ----- -0.456 0.495 -0.408 RESID 356 (F): -0.342 -0.701 ----- 1.399 -0.815 0.670 RESID 357 (T): -1.088 -0.221 ----- 0.840 -0.043 -0.303 RESID 358 (L): -5.173 -0.027 ----- 0.097 1.542 -0.138 RESID 359 (F): 0.097 -0.601 ----- 1.303 -0.948 0.288 RESID 360 (G): 0.290 ----- ----- -0.474 ----- -0.480 RESID 361 (V): -2.335 -0.963 ----- 1.474 -0.474 -0.800 RESID 362 (Y): -7.022 -0.264 ----- -0.381 2.663 -0.934 RESID 363 (G): -0.641 ----- ----- -0.394 ----- 0.171 RESID 364 (D): -1.979 -0.243 ----- -1.272 ----- -0.030 RESID 366 (Q): 5.224 -0.399 ----- -0.722 -3.089 0.630 RESID 367 (R): -3.179 0.827 ----- 0.060 0.838 -0.669 RESID 368 (V): 1.596 0.172 ----- 0.248 0.929 0.128 RESID 369 (K): 4.681 0.148 ----- -0.982 ----- 0.236 RESID 370 (I): 6.565 -0.297 ----- 2.618 -4.522 0.087 RESID 371 (L): 4.181 -0.818 ----- 0.983 ----- -0.693 RESID 376 (D): -9.511 -0.184 ----- -2.392 0.891 -0.712 RESID 377 (S): -2.443 0.728 ----- 0.066 1.025 -0.211 RESID 378 (A): -0.972 0.465 ----- -1.420 2.409 0.327 RESID 379 (L): -1.495 0.277 ----- -2.002 -2.530 0.320 RESID 380 (I): -3.612 0.013 ----- 0.073 -1.597 -0.079 RESID 381 (Q): 4.689 0.189 ----- -0.280 -0.329 -0.051 RESID 382 (M): 3.983 0.381 ----- -0.186 -4.025 0.170 RESID 383 (A): -3.782 -0.260 ----- 2.698 0.791 -0.857 RESID 384 (D): -7.956 0.138 ----- -1.526 3.278 -1.223 RESID 385 (G): 0.993 ----- ----- 0.438 ----- 0.391 RESID 386 (N): 8.046 -0.293 ----- 2.551 -1.328 0.262 RESID 387 (Q): 1.463 -0.665 ----- 1.299 ----- -0.013 RESID 388 (S): -5.729 -0.116 ----- 0.211 -1.367 -0.937 RESID 389 (Q): -0.255 -0.429 ----- 0.656 0.800 -1.584 RESID 390 (L): -2.936 -0.365 ----- 0.906 1.849 -0.035 RESID 391 (A): -3.859 -0.692 ----- -0.266 0.162 -0.214 RESID 392 (M): -4.439 -0.589 ----- 1.882 1.156 -0.413 RESID 393 (N): -1.915 -0.299 ----- -0.330 -0.625 -0.154 RESID 394 (H): -3.693 0.055 ----- -1.372 0.438 -0.859 RESID 395 (L): -2.824 0.097 ----- -0.306 0.632 -0.217 RESID 396 (N): -4.609 -0.544 ----- 1.622 0.660 -0.799 RESID 397 (G): 8.914 ----- ----- 0.439 ----- 1.183 RESID 398 (Q): -4.106 0.300 ----- -3.493 -1.818 -0.371 RESID 399 (K): 0.885 0.601 ----- -1.717 2.632 0.650 RESID 400 (M): 7.079 -0.218 ----- -1.226 2.500 0.418 RESID 401 (Y): 12.657 -0.255 ----- -0.588 -4.208 2.187 RESID 402 (G): -4.113 ----- ----- 0.740 ----- 0.830 RESID 403 (K): 1.951 -0.072 ----- -1.047 0.499 -0.097 RESID 404 (I): -1.595 0.059 ----- -0.410 -0.461 -0.534 RESID 405 (I): 6.036 ----- ----- ----- 2.952 1.216 RESID 406 (R): -2.325 0.526 ----- -2.613 0.409 0.225 RESID 407 (V): -0.769 0.079 ----- -0.090 -1.811 0.765 RESID 408 (T): 2.713 0.089 ----- -0.744 0.262 -0.025 RESID 409 (L): -0.900 0.117 ----- 0.332 0.485 -0.215 RESID 410 (S): 0.924 0.072 ----- -1.665 0.807 0.044 RESID 414 (T): -3.102 -0.061 ----- -2.012 1.468 -0.651 RESID 415 (V): 1.908 -0.237 ----- -0.369 -0.748 0.044 RESID 416 (Q): 7.719 -0.225 ----- -0.060 0.694 0.039 RESID 417 (L): 3.501 0.293 ----- -3.024 1.293 0.109 RESID 418 (P): ----- -0.000 ----- -0.890 -0.384 ----- RESID 419 (R): 0.396 -0.205 ----- 1.073 -0.199 0.434 RESID 420 (E): 1.017 -0.100 ----- -0.891 -0.008 -0.317 RESID 421 (G): 4.710 ----- ----- 0.704 ----- 0.322 RESID 422 (L): -0.858 -0.768 ----- 0.927 0.307 -0.225 RESID 423 (D): 0.697 0.224 ----- -1.753 0.627 -0.275 RESID 424 (D): 6.230 0.105 ----- -0.819 0.424 -0.180 RESID 425 (Q): 0.435 -0.456 ----- -0.347 -4.324 0.175 RESID 426 (G): -1.511 ----- ----- -0.199 ----- -0.154 RESID 427 (L): -0.845 -0.112 ----- -0.308 1.937 -0.229 RESID 428 (T): 4.995 0.736 ----- 0.118 -0.805 0.614 RESID 429 (K): 1.189 -0.091 ----- -1.162 2.988 0.161 RESID 430 (D): -1.175 0.193 ----- 0.112 3.349 -0.221 RESID 431 (F): 6.004 0.171 ----- 0.823 3.850 1.023 RESID 432 (G): 0.726 ----- ----- 0.930 ----- 0.155 RESID 433 (N): 1.512 -0.206 ----- 0.849 -1.738 1.329 RESID 434 (S): -5.321 -0.288 ----- -2.584 0.248 -1.116 RESID 435 (P): ----- 0.135 ----- -0.440 ----- ----- RESID 436 (L): 1.508 -0.986 ----- -0.186 0.668 0.216 RESID 437 (H): 5.311 -0.634 ----- 1.258 -0.856 0.058 RESID 438 (R): 4.746 ----- ----- ----- ----- 1.041 RESID 439 (F): -1.726 -0.549 ----- 1.836 -4.400 1.373 RESID 443 (G): 5.349 ----- ----- -0.430 ----- 0.462 RESID 449 (N): -2.154 ----- ----- ----- ----- -0.424 RESID 450 (I): 9.484 0.335 ----- -2.438 0.449 -0.363 RESID 451 (F): 5.366 ----- ----- ----- -1.348 -0.412 RESID 453 (P): ----- -0.980 ----- 0.689 ----- ----- RESID 454 (S): 1.547 -0.096 ----- -1.768 1.084 -1.090 RESID 455 (A): -3.493 -0.510 ----- 0.257 -1.479 -0.376 RESID 456 (T): -2.481 -0.608 ----- 1.422 -2.399 0.444 RESID 457 (L): 2.502 0.270 ----- -2.084 1.542 0.052 RESID 458 (H): -4.472 0.067 ----- -1.740 0.650 -0.244 RESID 459 (L): 8.261 0.369 ----- -0.382 -1.325 0.486 RESID 460 (S): -2.797 0.213 ----- -0.826 1.448 0.353 RESID 461 (N): -2.351 -0.239 ----- -0.225 -0.662 -0.412 RESID 462 (I): -6.915 0.165 ----- -1.043 -0.034 0.231 RESID 464 (P): ----- -0.165 ----- -0.318 -0.258 ----- RESID 465 (S): -4.861 -0.362 ----- 0.435 -0.973 -0.954 RESID 466 (V): 1.903 -0.132 ----- 1.442 -0.937 0.101 RESID 467 (A): -0.090 0.183 ----- -1.060 0.701 1.079 RESID 468 (E): 2.562 -0.736 ----- 0.553 -0.978 0.317 RESID 469 (E): -1.689 -0.493 ----- 1.553 -0.080 0.477 RESID 470 (D): -3.019 -0.535 ----- 1.644 -2.385 -1.326 RESID 471 (L): -2.377 0.099 ----- -0.463 ----- -1.489 RESID 472 (R): -1.144 -0.797 ----- 1.585 0.987 0.209 RESID 473 (T): -1.361 -0.245 ----- 1.288 0.313 0.244 RESID 474 (L): -0.666 -0.245 ----- 0.082 1.087 -0.242 RESID 475 (F): -4.022 -0.679 ----- 2.723 -0.093 -0.723 RESID 476 (A): 5.113 0.885 ----- 1.198 0.000 1.008 RESID 477 (N): 2.721 -0.243 ----- 1.632 -1.799 0.162 RESID 478 (T): -5.047 0.028 ----- -1.319 1.536 -0.195 RESID 479 (G): -0.674 ----- ----- -0.102 ----- 0.199 RESID 480 (G): -3.335 ----- ----- -0.386 ----- -0.820 RESID 481 (T): 2.564 -0.535 ----- -0.532 2.356 0.789 RESID 482 (V): 3.388 -0.188 ----- 0.734 -2.364 0.905 RESID 483 (K): 8.037 0.252 ----- -1.044 3.259 1.163 RESID 484 (A): -4.154 0.282 ----- -0.827 2.524 0.125 RESID 485 (F): -4.101 -0.865 ----- 1.625 1.012 0.087 RESID 486 (K): -0.910 -0.203 ----- 1.569 1.321 -0.441 RESID 487 (F): 4.095 -0.634 ----- 4.634 -0.454 1.158 RESID 492 (K): -3.024 ----- ----- ----- 0.791 -0.466 RESID 493 (M): -2.831 0.391 ----- -0.886 -5.005 0.081 RESID 494 (A): -0.343 ----- ----- ----- 2.223 0.107 RESID 495 (L): 2.892 -0.842 ----- 1.558 0.016 -0.111 RESID 496 (L): 1.217 -0.346 ----- -0.896 -0.344 -0.618 RESID 497 (Q): 6.482 0.045 ----- -0.363 0.954 0.305 RESID 498 (M): 1.068 1.106 ----- -1.513 -2.708 0.141 RESID 499 (A): -4.820 -0.386 ----- 2.056 0.069 -0.568 RESID 500 (T): -8.909 0.212 ----- -2.424 ----- -0.408 RESID 501 (V): -3.692 -0.736 ----- 0.513 -0.355 0.001 RESID 502 (E): -1.602 -0.275 ----- 0.901 -0.269 0.630 RESID 503 (E): -0.635 -0.233 ----- -0.267 -1.225 -0.832 RESID 504 (A): 0.432 0.015 ----- 0.334 0.956 -0.446 RESID 505 (I): -2.294 -0.409 ----- 1.720 0.653 0.074 RESID 506 (Q): -3.609 -0.464 ----- -0.106 0.039 -0.970 RESID 507 (A): -5.532 -0.247 ----- -0.122 -0.026 -0.193 RESID 508 (L): 1.684 -0.624 ----- 3.049 1.374 -0.154 RESID 509 (I): -4.888 -0.307 ----- 0.077 0.394 -0.301 RESID 510 (D): -2.967 -0.013 ----- 0.527 0.257 -0.141 RESID 511 (L): -2.268 -0.170 ----- -0.102 0.331 0.472 RESID 512 (H): -0.328 0.126 ----- 0.426 0.574 0.468 RESID 513 (N): 8.715 -0.536 ----- 2.539 0.186 0.314 RESID 514 (Y): 1.430 -0.813 ----- 2.829 1.514 0.191 RESID 515 (N): 3.991 -0.694 ----- -0.136 -3.263 -0.861 RESID 516 (L): 6.702 0.036 ----- -0.564 3.748 -0.164 RESID 517 (G): 3.051 ----- ----- 0.110 ----- 0.469 RESID 518 (E): -2.786 -0.232 ----- -1.055 -1.154 0.180 RESID 519 (N): -1.969 -0.735 ----- 1.615 -1.946 0.998 RESID 520 (H): -1.343 0.357 ----- -1.968 2.141 0.181 RESID 521 (H): 9.826 0.603 ----- -1.404 1.416 0.062 RESID 522 (L): ----- 0.037 ----- -2.644 1.103 ----- RESID 523 (R): 12.904 0.881 ----- 0.194 -1.111 0.496 RESID 524 (V): 6.786 -0.105 ----- 0.171 -0.334 2.611 RESID 525 (S): 2.390 -0.209 ----- 0.348 0.221 0.117 RESID 526 (F): -0.889 -0.192 ----- -0.943 -0.081 -0.466 RESID 527 (S): -2.521 -0.407 ----- -0.198 -0.101 0.001 RESID 528 (K): 3.011 -0.334 ----- -1.120 0.098 -0.853 RESID 529 (S): -0.155 -0.110 ----- -0.963 0.723 0.457 RESID 530 (T): 1.635 -0.399 ----- -0.432 -0.519 -0.262 DATA CS_STAT_INFO N RMS: 4.310 ppm Count: 171 Average Difference: -0.283 +/- 4.314 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 184 Average Difference: 0.116 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.396 ppm Count: 170 Average Difference: 0.040 +/- 1.400 ppm DATA CS_STAT_INFO CB RMS: 1.675 ppm Count: 151 Average Difference: -0.032 +/- 1.680 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 171 Average Difference: -0.015 +/- 0.640 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 332 (V): N 118.436 118.436 114.764 3.672 RESID 332 (V): HA 4.090 4.090 4.446 -0.356 RESID 332 (V): CA 62.221 62.221 59.624 2.597 RESID 332 (V): CB 32.555 32.555 34.555 -2.000 RESID 332 (V): H 8.152 8.152 7.904 0.248 RESID 333 (S): N 118.633 118.633 116.110 2.523 RESID 333 (S): HA 4.393 4.393 4.180 0.213 RESID 333 (S): CA 57.748 57.748 60.470 -2.722 RESID 333 (S): CB 63.948 63.948 63.191 0.756 RESID 333 (S): H 8.330 8.330 8.789 -0.459 RESID 334 (A): N 125.671 125.671 121.004 4.667 RESID 334 (A): HA 4.280 4.280 4.482 -0.202 RESID 334 (A): CA 52.671 52.671 52.779 -0.108 RESID 334 (A): CB 19.334 19.334 20.030 -0.697 RESID 334 (A): H 8.302 8.302 7.701 0.601 RESID 335 (G): N 106.835 106.835 104.726 2.109 RESID 335 (G): CA 45.204 45.204 45.124 0.080 RESID 335 (G): H 8.216 8.216 7.973 0.243 RESID 336 (G): N 107.412 107.412 108.940 -1.528 RESID 336 (G): CA 45.221 45.221 45.128 0.093 RESID 336 (G): H 8.117 8.117 8.412 -0.295 RESID 337 (N): N 116.088 116.088 117.132 -1.044 RESID 337 (N): HA 4.771 4.771 4.810 -0.039 RESID 337 (N): CA 53.610 53.610 53.201 0.409 RESID 337 (N): CB 37.748 37.748 39.993 -2.245 RESID 337 (N): H 8.468 8.468 8.830 -0.362 RESID 338 (T): N 107.842 107.842 107.507 0.335 RESID 338 (T): HA 3.999 3.999 4.115 -0.116 RESID 338 (T): CA 62.393 62.393 63.376 -0.983 RESID 338 (T): CB 69.303 69.303 67.598 1.705 RESID 338 (T): H 8.064 8.064 8.492 -0.428 RESID 339 (V): N 121.584 121.584 112.434 9.150 RESID 339 (V): CB 32.196 32.196 35.864 -3.668 RESID 339 (V): H 8.432 8.432 7.408 1.024 RESID 340 (L): N 127.153 127.153 123.708 3.445 RESID 340 (L): HA 4.776 4.776 4.753 0.023 RESID 340 (L): CA 52.754 52.754 54.265 -1.511 RESID 340 (L): CB 44.527 44.527 45.597 -1.070 RESID 340 (L): H 9.169 9.169 8.937 0.232 RESID 341 (L): N 122.293 122.293 127.778 -5.485 RESID 341 (L): HA 5.043 5.043 4.923 0.120 RESID 341 (L): CA 53.937 53.937 53.455 0.482 RESID 341 (L): CB 43.440 43.440 44.771 -1.331 RESID 341 (L): H 9.002 9.002 8.782 0.220 RESID 342 (V): N 128.575 128.575 117.999 10.576 RESID 342 (V): HA 5.284 5.284 5.131 0.153 RESID 342 (V): CA 59.533 59.533 59.700 -0.167 RESID 342 (V): CB 33.631 33.631 35.093 -1.462 RESID 342 (V): H 9.443 9.443 8.712 0.731 RESID 343 (S): N 119.193 119.193 117.449 1.744 RESID 343 (S): HA 5.434 5.434 4.849 0.585 RESID 343 (S): CA 57.054 57.054 55.593 1.461 RESID 343 (S): CB 66.320 66.320 65.317 1.003 RESID 343 (S): H 9.365 9.365 8.864 0.501 RESID 344 (N): N 116.394 116.394 118.419 -2.025 RESID 344 (N): HA 4.331 4.331 4.352 -0.021 RESID 344 (N): CA 54.458 54.458 53.734 0.723 RESID 344 (N): CB 39.089 39.089 37.795 1.294 RESID 344 (N): H 8.072 8.072 8.902 -0.830 RESID 345 (L): N 111.879 111.879 116.212 -4.333 RESID 345 (L): HA 4.143 4.143 4.306 -0.163 RESID 345 (L): CA 53.770 53.770 54.515 -0.745 RESID 345 (L): CB 42.368 42.368 42.573 -0.205 RESID 345 (L): H 8.658 8.658 8.104 0.554 RESID 346 (N): N 115.665 115.665 116.150 -0.485 RESID 346 (N): HA 4.413 4.413 4.728 -0.315 RESID 346 (N): CA 52.409 52.409 53.006 -0.597 RESID 346 (N): CB 38.190 38.190 38.955 -0.765 RESID 346 (N): H 8.315 8.315 8.307 0.008 RESID 347 (E): N 126.441 126.441 117.277 9.164 RESID 347 (E): HA 3.837 3.837 3.922 -0.085 RESID 347 (E): CA 58.990 58.990 57.798 1.192 RESID 347 (E): CB 29.510 29.510 28.427 1.083 RESID 347 (E): H 9.104 9.104 8.818 0.286 RESID 348 (E): N 114.766 114.766 115.071 -0.305 RESID 348 (E): HA 4.130 4.130 4.386 -0.256 RESID 348 (E): CA 57.573 57.573 56.615 0.958 RESID 348 (E): CB 30.426 30.426 31.251 -0.825 RESID 348 (E): H 7.785 7.785 8.724 -0.939 RESID 349 (M): N 112.793 112.793 114.467 -1.674 RESID 349 (M): HA 4.384 4.384 4.593 -0.209 RESID 349 (M): CA 54.717 54.717 56.273 -1.556 RESID 349 (M): CB 34.761 34.761 35.014 -0.253 RESID 349 (M): H 6.924 6.924 8.121 -1.197 RESID 350 (V): N 116.816 116.816 123.340 -6.524 RESID 350 (V): HA 3.835 3.835 4.074 -0.239 RESID 350 (V): CA 64.331 64.331 63.712 0.619 RESID 350 (V): CB 31.894 31.894 29.219 2.675 RESID 350 (V): H 7.763 7.763 7.778 -0.015 RESID 351 (T): N 112.273 112.273 118.394 -6.121 RESID 351 (T): HA 4.876 4.876 4.442 0.434 RESID 351 (T): CA 58.264 58.264 62.795 -4.531 RESID 351 (T): H 7.292 7.292 8.011 -0.719 RESID 352 (P): HA 4.189 4.189 4.679 -0.490 RESID 352 (P): CA 66.940 66.940 62.497 4.443 RESID 353 (Q): N 114.210 114.210 118.064 -3.854 RESID 353 (Q): HA 4.033 4.033 4.288 -0.255 RESID 353 (Q): CA 59.273 59.273 59.503 -0.230 RESID 353 (Q): CB 27.519 27.519 27.480 0.039 RESID 353 (Q): H 8.345 8.345 8.979 -0.634 RESID 354 (S): N 115.284 115.284 115.071 0.213 RESID 354 (S): HA 4.414 4.414 4.226 0.188 RESID 354 (S): CA 60.544 60.544 61.474 -0.930 RESID 354 (S): CB 63.176 63.176 62.933 0.243 RESID 354 (S): H 8.188 8.188 8.453 -0.265 RESID 355 (L): N 120.373 120.373 120.917 -0.544 RESID 355 (L): HA 4.199 4.199 4.255 -0.056 RESID 355 (L): CA 57.690 57.690 58.131 -0.441 RESID 355 (L): CB 41.912 41.912 41.453 0.459 RESID 355 (L): H 7.207 7.207 7.607 -0.400 RESID 356 (F): N 119.330 119.330 120.030 -0.700 RESID 356 (F): HA 3.654 3.654 4.364 -0.710 RESID 356 (F): CA 61.539 61.539 60.502 1.037 RESID 356 (F): CB 38.299 38.299 39.256 -0.957 RESID 356 (F): H 8.386 8.386 7.737 0.649 RESID 357 (T): N 114.690 114.690 115.918 -1.228 RESID 357 (T): HA 3.460 3.460 3.746 -0.286 RESID 357 (T): CA 66.041 66.041 65.037 1.004 RESID 357 (T): CB 68.582 68.582 68.615 -0.033 RESID 357 (T): H 8.409 8.409 8.677 -0.268 RESID 358 (L): N 118.626 118.626 123.896 -5.270 RESID 358 (L): HA 3.920 3.920 3.972 -0.052 RESID 358 (L): CA 58.493 58.493 58.382 0.111 RESID 358 (L): CB 42.853 42.853 41.546 1.307 RESID 358 (L): H 7.857 7.857 7.990 -0.133 RESID 359 (F): N 113.525 113.525 113.555 -0.030 RESID 359 (F): HA 3.808 3.808 4.401 -0.593 RESID 359 (F): CA 61.696 61.696 60.392 1.304 RESID 359 (F): CB 37.617 37.617 38.590 -0.973 RESID 359 (F): H 8.560 8.560 8.231 0.329 RESID 360 (G): N 107.015 107.015 106.615 0.400 RESID 360 (G): CA 45.118 45.118 45.365 -0.247 RESID 360 (G): H 7.369 7.369 7.750 -0.381 RESID 361 (V): N 117.398 117.398 119.468 -2.070 RESID 361 (V): HA 3.130 3.130 4.260 -1.130 RESID 361 (V): CA 65.171 65.171 62.707 2.464 RESID 361 (V): CB 32.535 32.535 33.213 -0.678 RESID 361 (V): H 6.841 6.841 7.544 -0.703 RESID 362 (Y): N 111.888 111.888 118.737 -6.849 RESID 362 (Y): HA 4.292 4.292 4.611 -0.319 RESID 362 (Y): CA 59.403 59.403 59.090 0.313 RESID 362 (Y): CB 40.764 40.764 38.423 2.341 RESID 362 (Y): H 7.156 7.156 8.238 -1.082 RESID 363 (G): N 103.160 103.160 104.092 -0.932 RESID 363 (G): CA 43.894 43.894 44.393 -0.499 RESID 363 (G): H 7.473 7.473 7.388 0.085 RESID 364 (D): N 116.898 116.898 119.396 -2.498 RESID 364 (D): HA 4.384 4.384 4.688 -0.304 RESID 364 (D): CA 52.647 52.647 54.992 -2.345 RESID 364 (D): H 8.083 8.083 8.368 -0.285 RESID 366 (Q): N 125.155 125.155 125.465 -0.310 RESID 366 (Q): HA 4.317 4.317 4.425 -0.108 RESID 366 (Q): CA 56.211 56.211 57.921 -1.710 RESID 366 (Q): CB 29.211 29.211 30.041 -0.830 RESID 366 (Q): H 9.638 9.638 9.027 0.611 RESID 367 (R): N 112.164 112.164 115.166 -3.002 RESID 367 (R): HA 5.321 5.321 4.490 0.831 RESID 367 (R): CA 55.519 55.519 55.391 0.128 RESID 367 (R): CB 35.695 35.695 34.466 1.229 RESID 367 (R): H 7.426 7.426 8.014 -0.588 RESID 368 (V): N 119.377 119.377 118.552 0.825 RESID 368 (V): HA 4.888 4.888 4.678 0.210 RESID 368 (V): CA 60.991 60.991 60.924 0.067 RESID 368 (V): CB 37.192 37.192 36.457 0.735 RESID 368 (V): H 8.564 8.564 8.534 0.030 RESID 369 (K): N 126.587 126.587 122.054 4.533 RESID 369 (K): HA 5.035 5.035 4.791 0.244 RESID 369 (K): CA 54.619 54.619 55.504 -0.885 RESID 369 (K): H 9.065 9.065 8.773 0.292 RESID 370 (I): N 128.806 128.806 121.874 6.932 RESID 370 (I): HA 4.065 4.065 4.324 -0.259 RESID 370 (I): CA 62.798 62.798 60.317 2.481 RESID 370 (I): CB 37.505 37.505 41.627 -4.122 RESID 370 (I): H 8.832 8.832 8.745 0.087 RESID 371 (L): N 127.476 127.476 124.810 2.666 RESID 371 (L): HA 3.937 3.937 4.754 -0.817 RESID 371 (L): CA 55.179 55.179 53.691 1.488 RESID 371 (L): H 8.020 8.020 9.031 -1.011 RESID 376 (D): N 113.413 113.413 121.329 -7.916 RESID 376 (D): HA 4.406 4.406 4.905 -0.499 RESID 376 (D): CA 52.543 52.543 54.611 -2.068 RESID 376 (D): CB 41.506 41.506 42.104 -0.598 RESID 376 (D): H 7.764 7.764 8.471 -0.707 RESID 377 (S): N 114.345 114.345 116.088 -1.743 RESID 377 (S): HA 5.792 5.792 5.064 0.728 RESID 377 (S): CA 57.539 57.539 57.150 0.389 RESID 377 (S): CB 68.010 68.010 66.884 1.126 RESID 377 (S): H 8.378 8.378 8.764 -0.386 RESID 378 (A): N 120.230 120.230 121.089 -0.859 RESID 378 (A): HA 5.170 5.170 4.694 0.476 RESID 378 (A): CA 50.108 50.108 51.523 -1.415 RESID 378 (A): CB 24.307 24.307 21.839 2.468 RESID 378 (A): H 9.189 9.189 8.833 0.356 RESID 379 (L): N 118.025 118.025 119.598 -1.573 RESID 379 (L): HA 5.450 5.450 5.285 0.165 RESID 379 (L): CA 52.336 52.336 54.418 -2.082 RESID 379 (L): CB 44.445 44.445 46.965 -2.520 RESID 379 (L): H 8.859 8.859 8.339 0.520 RESID 380 (I): N 119.985 119.985 123.330 -3.345 RESID 380 (I): HA 4.520 4.520 4.508 0.012 RESID 380 (I): CA 59.377 59.377 59.242 0.135 RESID 380 (I): CB 40.730 40.730 42.208 -1.478 RESID 380 (I): H 8.842 8.842 8.921 -0.079 RESID 381 (Q): N 126.746 126.746 121.051 5.695 RESID 381 (Q): HA 4.956 4.956 4.859 0.097 RESID 381 (Q): CA 54.377 54.377 54.739 -0.362 RESID 381 (Q): CB 31.211 31.211 31.675 -0.464 RESID 381 (Q): H 8.647 8.647 8.655 -0.008 RESID 382 (M): N 124.864 124.864 120.647 4.217 RESID 382 (M): HA 5.228 5.228 4.926 0.302 RESID 382 (M): CA 53.089 53.089 54.225 -1.136 RESID 382 (M): CB 32.829 32.829 37.578 -4.749 RESID 382 (M): H 8.870 8.870 8.666 0.204 RESID 383 (A): N 118.520 118.520 121.886 -3.366 RESID 383 (A): HA 4.004 4.004 4.325 -0.321 RESID 383 (A): CA 55.041 55.041 52.472 2.568 RESID 383 (A): CB 19.855 19.855 19.117 0.738 RESID 383 (A): H 7.535 7.535 8.762 -1.227 RESID 384 (D): N 107.044 107.044 114.890 -7.846 RESID 384 (D): HA 4.441 4.441 4.321 0.120 RESID 384 (D): CA 52.858 52.858 54.423 -1.565 RESID 384 (D): CB 42.160 42.160 38.985 3.175 RESID 384 (D): H 7.049 7.049 8.342 -1.293 RESID 385 (G): N 104.559 104.559 103.783 0.776 RESID 385 (G): CA 45.869 45.869 45.457 0.412 RESID 385 (G): H 8.707 8.707 8.350 0.357 RESID 386 (N): N 121.978 121.978 113.656 8.322 RESID 386 (N): HA 4.459 4.459 4.780 -0.321 RESID 386 (N): CA 55.920 55.920 53.388 2.532 RESID 386 (N): CB 38.034 38.034 39.315 -1.281 RESID 386 (N): H 8.443 8.443 8.060 0.383 RESID 387 (Q): N 119.918 119.918 117.412 2.506 RESID 387 (Q): HA 3.860 3.860 4.463 -0.603 RESID 387 (Q): CA 59.168 59.168 58.004 1.164 RESID 387 (Q): H 8.608 8.608 8.510 0.098 RESID 388 (S): N 111.772 111.772 117.343 -5.571 RESID 388 (S): HA 4.063 4.063 4.310 -0.247 RESID 388 (S): CA 61.598 61.598 60.943 0.655 RESID 388 (S): CB 61.327 61.327 63.082 -1.755 RESID 388 (S): H 7.687 7.687 8.618 -0.931 RESID 389 (Q): N 119.765 119.765 120.536 -0.771 RESID 389 (Q): HA 3.757 3.757 4.230 -0.473 RESID 389 (Q): CA 59.390 59.390 58.537 0.853 RESID 389 (Q): CB 28.239 28.239 27.471 0.768 RESID 389 (Q): H 7.313 7.313 8.858 -1.545 RESID 390 (L): N 119.151 119.151 121.799 -2.648 RESID 390 (L): HA 3.809 3.809 4.192 -0.383 RESID 390 (L): CA 58.206 58.206 57.601 0.605 RESID 390 (L): CB 42.739 42.739 40.908 1.831 RESID 390 (L): H 7.873 7.873 8.026 -0.153 RESID 391 (A): N 117.955 117.955 121.488 -3.533 RESID 391 (A): HA 3.488 3.488 4.129 -0.641 RESID 391 (A): CA 55.101 55.101 55.170 -0.069 RESID 391 (A): CB 18.596 18.596 18.402 0.194 RESID 391 (A): H 8.126 8.126 8.287 -0.161 RESID 392 (M): N 115.175 115.175 119.428 -4.253 RESID 392 (M): HA 3.607 3.607 4.092 -0.485 RESID 392 (M): CA 60.013 60.013 59.487 0.526 RESID 392 (M): CB 33.087 33.087 32.749 0.338 RESID 392 (M): H 8.004 8.004 8.296 -0.292 RESID 393 (N): N 114.643 114.643 115.985 -1.342 RESID 393 (N): HA 4.147 4.147 4.455 -0.308 RESID 393 (N): CA 55.844 55.844 56.106 -0.262 RESID 393 (N): CB 38.108 38.108 38.715 -0.607 RESID 393 (N): H 8.059 8.059 8.159 -0.100 RESID 394 (H): N 113.378 113.378 116.862 -3.484 RESID 394 (H): HA 4.569 4.569 4.516 0.053 RESID 394 (H): CA 57.436 57.436 58.509 -1.073 RESID 394 (H): CB 31.380 31.380 30.637 0.743 RESID 394 (H): H 7.410 7.410 8.168 -0.758 RESID 395 (L): N 113.636 113.636 116.909 -3.273 RESID 395 (L): HA 4.311 4.311 4.334 -0.023 RESID 395 (L): CA 54.959 54.959 54.917 0.042 RESID 395 (L): CB 42.445 42.445 42.295 0.149 RESID 395 (L): H 7.928 7.928 8.067 -0.139 RESID 396 (N): N 114.468 114.468 119.664 -5.196 RESID 396 (N): HA 4.192 4.192 4.746 -0.554 RESID 396 (N): CA 56.494 56.494 54.594 1.900 RESID 396 (N): CB 39.606 39.606 39.182 0.424 RESID 396 (N): H 7.337 7.337 8.004 -0.667 RESID 397 (G): N 113.631 113.631 105.550 8.081 RESID 397 (G): CA 45.912 45.912 45.284 0.628 RESID 397 (G): H 8.691 8.691 7.559 1.132 RESID 398 (Q): N 116.743 116.743 119.362 -2.619 RESID 398 (Q): HA 4.304 4.304 4.349 -0.045 RESID 398 (Q): CA 53.727 53.727 54.812 -1.085 RESID 398 (Q): CB 27.520 27.520 30.039 -2.519 RESID 398 (Q): H 7.289 7.289 8.036 -0.747 RESID 399 (K): N 118.871 118.871 119.662 -0.791 RESID 399 (K): HA 4.893 4.893 4.315 0.578 RESID 399 (K): CA 55.338 55.338 57.300 -1.962 RESID 399 (K): CB 34.045 34.045 31.594 2.451 RESID 399 (K): H 8.548 8.548 8.330 0.218 RESID 400 (M): N 121.680 121.680 112.695 8.985 RESID 400 (M): HA 4.283 4.283 4.668 -0.385 RESID 400 (M): CA 54.234 54.234 54.959 -0.725 RESID 400 (M): CB 34.079 34.079 31.762 2.317 RESID 400 (M): H 8.832 8.832 8.215 0.617 RESID 401 (Y): N 129.838 129.838 118.844 10.994 RESID 401 (Y): HA 4.367 4.367 4.716 -0.349 RESID 401 (Y): CA 58.517 58.517 59.373 -0.856 RESID 401 (Y): CB 36.199 36.199 41.236 -5.037 RESID 401 (Y): H 10.355 10.355 7.795 2.560 RESID 402 (G): N 102.206 102.206 107.132 -4.926 RESID 402 (G): CA 45.793 45.793 45.141 0.652 RESID 402 (G): H 9.111 9.111 8.083 1.028 RESID 403 (K): N 119.554 119.554 117.452 2.102 RESID 403 (K): HA 4.534 4.534 4.592 -0.058 RESID 403 (K): CA 53.944 53.944 55.119 -1.175 RESID 403 (K): CB 35.262 35.262 34.780 0.482 RESID 403 (K): H 7.511 7.511 7.587 -0.076 RESID 404 (I): N 120.369 120.369 121.970 -1.601 RESID 404 (I): HA 4.028 4.028 4.000 0.028 RESID 404 (I): CA 60.763 60.763 61.146 -0.383 RESID 404 (I): CB 36.887 36.887 37.284 -0.397 RESID 404 (I): H 8.337 8.337 8.908 -0.571 RESID 405 (I): N 125.586 125.586 120.341 5.245 RESID 405 (I): CB 39.713 39.713 36.841 2.872 RESID 405 (I): H 8.724 8.724 7.488 1.236 RESID 406 (R): N 121.668 121.668 124.340 -2.672 RESID 406 (R): HA 5.055 5.055 4.538 0.517 RESID 406 (R): CA 53.736 53.736 56.280 -2.544 RESID 406 (R): CB 31.596 31.596 31.226 0.370 RESID 406 (R): H 8.154 8.154 7.939 0.215 RESID 407 (V): N 124.189 124.189 124.841 -0.652 RESID 407 (V): HA 4.992 4.992 4.953 0.039 RESID 407 (V): CA 61.249 61.249 61.272 -0.023 RESID 407 (V): CB 34.454 34.454 36.329 -1.875 RESID 407 (V): H 8.915 8.915 8.123 0.792 RESID 408 (T): N 117.424 117.424 112.624 4.800 RESID 408 (T): HA 4.719 4.719 4.721 -0.002 RESID 408 (T): CA 59.339 59.339 59.732 -0.393 RESID 408 (T): CB 71.919 71.919 71.891 0.028 RESID 408 (T): H 8.883 8.883 8.900 -0.017 RESID 409 (L): N 120.939 120.939 122.078 -1.139 RESID 409 (L): HA 4.427 4.427 4.349 0.078 RESID 409 (L): CA 55.004 55.004 54.672 0.332 RESID 409 (L): CB 42.524 42.524 42.715 -0.191 RESID 409 (L): H 8.268 8.268 8.561 -0.293 RESID 410 (S): N 118.432 118.432 115.616 2.816 RESID 410 (S): HA 4.305 4.305 4.664 -0.359 RESID 410 (S): CA 57.162 57.162 56.684 0.478 RESID 410 (S): CB 64.100 64.100 64.189 -0.090 RESID 410 (S): H 8.428 8.428 8.057 0.371 RESID 414 (T): N 108.862 108.862 114.028 -5.166 RESID 414 (T): HA 4.136 4.136 4.255 -0.119 RESID 414 (T): CA 59.816 59.816 61.470 -1.654 RESID 414 (T): CB 70.800 70.800 69.552 1.248 RESID 414 (T): H 7.507 7.507 8.093 -0.586 RESID 415 (V): N 121.621 121.621 120.247 1.374 RESID 415 (V): HA 3.822 3.822 3.946 -0.124 RESID 415 (V): CA 61.506 61.506 62.745 -1.239 RESID 415 (V): CB 32.010 32.010 32.416 -0.406 RESID 415 (V): H 8.146 8.146 8.321 -0.175 RESID 416 (Q): N 125.218 125.218 117.179 8.039 RESID 416 (Q): HA 4.094 4.094 4.344 -0.250 RESID 416 (Q): CA 55.773 55.773 55.720 0.053 RESID 416 (Q): CB 29.525 29.525 28.979 0.546 RESID 416 (Q): H 8.330 8.330 8.163 0.167 RESID 417 (L): N 123.766 123.766 120.115 3.651 RESID 417 (L): HA 4.438 4.438 4.146 0.292 RESID 417 (L): CA 52.059 52.059 55.050 -2.991 RESID 417 (L): CB 40.725 40.725 39.371 1.354 RESID 417 (L): H 8.331 8.331 8.250 0.081 RESID 418 (P): HA 4.320 4.320 4.323 -0.003 RESID 418 (P): CA 62.898 62.898 63.719 -0.821 RESID 418 (P): CB 31.775 31.775 32.134 -0.359 RESID 419 (R): N 120.079 120.079 119.675 0.404 RESID 419 (R): HA 4.143 4.143 4.344 -0.201 RESID 419 (R): CA 56.001 56.001 54.838 1.163 RESID 419 (R): CB 30.528 30.528 30.716 -0.188 RESID 419 (R): H 8.312 8.312 7.837 0.475 RESID 420 (E): N 120.304 120.304 119.267 1.037 RESID 420 (E): HA 4.044 4.044 4.114 -0.070 RESID 420 (E): CA 57.510 57.510 58.477 -0.967 RESID 420 (E): CB 29.326 29.326 29.314 0.012 RESID 420 (E): H 8.373 8.373 8.673 -0.300 RESID 421 (G): N 110.113 110.113 104.935 5.178 RESID 421 (G): CA 45.492 45.492 44.722 0.770 RESID 421 (G): H 8.435 8.435 8.028 0.407 RESID 422 (L): N 120.215 120.215 119.973 0.242 RESID 422 (L): HA 4.328 4.328 4.964 -0.636 RESID 422 (L): CA 54.684 54.684 54.676 0.008 RESID 422 (L): CB 42.529 42.529 43.569 -1.040 RESID 422 (L): H 7.790 7.790 7.783 0.007 RESID 423 (D): N 119.671 119.671 118.982 0.689 RESID 423 (D): HA 4.522 4.522 4.303 0.219 RESID 423 (D): CA 53.814 53.814 55.559 -1.745 RESID 423 (D): CB 41.016 41.016 40.355 0.661 RESID 423 (D): H 8.245 8.245 8.435 -0.190 RESID 424 (D): N 120.793 120.793 114.638 6.155 RESID 424 (D): HA 4.445 4.445 4.327 0.118 RESID 424 (D): CA 54.392 54.392 55.121 -0.730 RESID 424 (D): CB 40.887 40.887 40.441 0.445 RESID 424 (D): H 8.216 8.216 8.391 -0.175 RESID 425 (Q): N 117.191 117.191 116.936 0.255 RESID 425 (Q): HA 4.105 4.105 4.537 -0.432 RESID 425 (Q): CA 56.115 56.115 56.427 -0.312 RESID 425 (Q): CB 27.199 27.199 31.464 -4.265 RESID 425 (Q): H 8.380 8.380 8.220 0.160 RESID 426 (G): N 106.974 106.974 108.482 -1.508 RESID 426 (G): CA 45.359 45.359 45.531 -0.172 RESID 426 (G): H 8.240 8.240 8.318 -0.078 RESID 427 (L): N 119.079 119.079 117.983 1.096 RESID 427 (L): HA 4.296 4.296 4.503 -0.207 RESID 427 (L): CA 55.145 55.145 54.820 0.325 RESID 427 (L): CB 42.185 42.185 40.284 1.901 RESID 427 (L): H 7.842 7.842 8.086 -0.244 RESID 428 (T): N 114.326 114.326 110.565 3.761 RESID 428 (T): HA 5.180 5.180 4.429 0.751 RESID 428 (T): CA 60.733 60.733 60.667 0.066 RESID 428 (T): CB 69.920 69.920 71.512 -1.592 RESID 428 (T): H 8.031 8.031 7.423 0.608 RESID 429 (K): N 122.898 122.898 120.947 1.951 RESID 429 (K): HA 4.257 4.257 4.418 -0.161 RESID 429 (K): CA 54.434 54.434 54.807 -0.373 RESID 429 (K): CB 36.499 36.499 32.867 3.632 RESID 429 (K): H 8.787 8.787 8.769 0.018 RESID 430 (D): N 123.273 123.273 125.356 -2.083 RESID 430 (D): HA 4.745 4.745 4.624 0.121 RESID 430 (D): CA 53.195 53.195 52.367 0.828 RESID 430 (D): CB 43.175 43.175 39.641 3.534 RESID 430 (D): H 8.327 8.327 8.761 -0.434 RESID 431 (F): N 123.916 123.916 120.072 3.844 RESID 431 (F): HA 4.518 4.518 4.137 0.381 RESID 431 (F): CA 57.200 57.200 55.732 1.468 RESID 431 (F): CB 40.944 40.944 37.017 3.927 RESID 431 (F): H 8.723 8.723 8.184 0.539 RESID 432 (G): N 108.085 108.085 108.161 -0.076 RESID 432 (G): CA 47.309 47.309 46.781 0.528 RESID 432 (G): H 8.741 8.741 8.123 0.618 RESID 433 (N): N 117.492 117.492 118.935 -1.443 RESID 433 (N): HA 4.772 4.772 4.340 0.432 RESID 433 (N): CA 53.187 53.187 53.484 -0.297 RESID 433 (N): CB 38.024 38.024 38.657 -0.633 RESID 433 (N): H 8.907 8.907 7.667 1.240 RESID 434 (S): N 113.570 113.570 113.496 0.074 RESID 434 (S): HA 4.336 4.336 4.613 -0.277 RESID 434 (S): CA 56.275 56.275 59.121 -2.846 RESID 434 (S): CB 63.723 63.723 61.975 1.748 RESID 434 (S): H 7.217 7.217 8.299 -1.082 RESID 435 (P): HA 4.505 4.505 4.384 0.121 RESID 435 (P): CA 63.360 63.360 63.926 -0.566 RESID 436 (L): N 116.190 116.190 110.126 6.064 RESID 436 (L): HA 4.223 4.223 5.163 -0.940 RESID 436 (L): CA 54.521 54.521 53.952 0.569 RESID 436 (L): CB 41.964 41.964 42.817 -0.853 RESID 436 (L): H 8.180 8.180 7.668 0.512 RESID 437 (H): N 120.084 120.084 119.320 0.764 RESID 437 (H): HA 4.408 4.408 5.027 -0.619 RESID 437 (H): CA 56.135 56.135 55.986 0.149 RESID 437 (H): CB 31.500 31.500 34.525 -3.025 RESID 437 (H): H 7.079 7.079 7.913 -0.834 RESID 438 (R): N 123.100 123.100 122.875 0.225 RESID 438 (R): H 9.419 9.419 8.788 0.631 RESID 439 (F): N 118.182 118.182 123.717 -5.535 RESID 439 (F): HA 4.327 4.327 4.673 -0.346 RESID 439 (F): CA 58.654 58.654 58.146 0.508 RESID 439 (F): CB 37.270 37.270 41.756 -4.486 RESID 439 (F): H 9.546 9.546 8.386 1.160 RESID 443 (G): N 108.659 108.659 105.969 2.690 RESID 443 (G): CA 44.948 44.948 45.536 -0.588 RESID 443 (G): H 8.487 8.487 7.983 0.504 RESID 449 (N): N 117.354 117.354 119.867 -2.513 RESID 449 (N): H 7.701 7.701 8.092 -0.391 RESID 450 (I): N 119.490 119.490 111.667 7.823 RESID 450 (I): HA 3.925 3.925 3.631 0.294 RESID 450 (I): CA 60.361 60.361 62.642 -2.281 RESID 450 (I): CB 37.986 37.986 37.579 0.407 RESID 450 (I): H 7.248 7.248 7.798 -0.550 RESID 451 (F): N 124.548 124.548 119.998 4.550 RESID 451 (F): CB 40.010 40.010 40.373 -0.363 RESID 451 (F): H 7.718 7.718 8.263 -0.545 RESID 453 (P): HA 1.450 1.450 2.211 -0.761 RESID 453 (P): CA 62.380 62.380 61.642 0.738 RESID 454 (S): N 116.618 116.618 116.780 -0.162 RESID 454 (S): HA 4.415 4.415 4.545 -0.130 RESID 454 (S): CA 55.657 55.657 57.536 -1.879 RESID 454 (S): CB 65.778 65.778 65.666 0.112 RESID 454 (S): H 6.517 6.517 7.741 -1.224 RESID 455 (A): N 119.555 119.555 123.221 -3.666 RESID 455 (A): HA 4.016 4.016 4.445 -0.429 RESID 455 (A): CA 53.527 53.527 53.489 0.038 RESID 455 (A): CB 18.032 18.032 19.503 -1.471 RESID 455 (A): H 8.333 8.333 8.706 -0.373 RESID 456 (T): N 111.646 111.646 113.984 -2.338 RESID 456 (T): HA 4.432 4.432 5.047 -0.615 RESID 456 (T): CA 62.792 62.792 61.190 1.602 RESID 456 (T): CB 68.470 68.470 71.176 -2.706 RESID 456 (T): H 8.004 8.004 7.546 0.458 RESID 457 (L): N 126.262 126.262 124.029 2.233 RESID 457 (L): HA 4.840 4.840 4.659 0.181 RESID 457 (L): CA 52.152 52.152 54.222 -2.070 RESID 457 (L): CB 44.472 44.472 42.935 1.537 RESID 457 (L): H 9.281 9.281 9.271 0.010 RESID 458 (H): N 120.612 120.612 125.180 -4.568 RESID 458 (H): HA 4.827 4.827 4.731 0.096 RESID 458 (H): CA 55.127 55.127 56.767 -1.640 RESID 458 (H): CB 33.200 33.200 32.454 0.746 RESID 458 (H): H 8.883 8.883 9.136 -0.253 RESID 459 (L): N 128.382 128.382 120.642 7.740 RESID 459 (L): HA 5.262 5.262 4.945 0.317 RESID 459 (L): CA 53.173 53.173 53.168 0.005 RESID 459 (L): CB 43.880 43.880 45.264 -1.384 RESID 459 (L): H 9.093 9.093 8.501 0.592 RESID 460 (S): N 112.154 112.154 115.715 -3.561 RESID 460 (S): HA 5.261 5.261 4.586 0.675 RESID 460 (S): CA 57.334 57.334 57.276 0.058 RESID 460 (S): CB 65.964 65.964 63.536 2.428 RESID 460 (S): H 8.927 8.927 8.629 0.298 RESID 461 (N): N 116.860 116.860 122.578 -5.718 RESID 461 (N): HA 4.381 4.381 4.615 -0.234 RESID 461 (N): CA 53.424 53.424 53.937 -0.513 RESID 461 (N): CB 38.181 38.181 38.870 -0.689 RESID 461 (N): H 8.408 8.408 8.421 -0.013 RESID 462 (I): N 117.706 117.706 121.312 -3.606 RESID 462 (I): HA 4.340 4.340 4.559 -0.219 RESID 462 (I): CA 58.677 58.677 57.589 1.089 RESID 462 (I): CB 38.264 38.264 39.042 -0.778 RESID 462 (I): H 7.856 7.856 8.009 -0.153 RESID 464 (P): HA 4.228 4.228 4.421 -0.193 RESID 464 (P): CA 64.305 64.305 64.591 -0.286 RESID 464 (P): CB 31.721 31.721 31.718 0.003 RESID 465 (S): N 108.155 108.155 111.875 -3.720 RESID 465 (S): HA 4.122 4.122 4.545 -0.423 RESID 465 (S): CA 58.395 58.395 58.303 0.092 RESID 465 (S): CB 62.901 62.901 63.813 -0.912 RESID 465 (S): H 7.342 7.342 7.836 -0.494 RESID 466 (V): N 122.606 122.606 118.451 4.155 RESID 466 (V): HA 4.004 4.004 4.243 -0.239 RESID 466 (V): CA 62.816 62.816 61.205 1.611 RESID 466 (V): CB 32.613 32.613 33.669 -1.056 RESID 466 (V): H 7.291 7.291 7.179 0.112 RESID 467 (A): N 128.651 128.651 129.352 -0.701 RESID 467 (A): HA 4.765 4.765 4.567 0.198 RESID 467 (A): CA 49.998 49.998 51.446 -1.448 RESID 467 (A): CB 21.435 21.435 20.984 0.451 RESID 467 (A): H 8.832 8.832 7.782 1.050 RESID 468 (E): N 121.861 121.861 119.392 2.469 RESID 468 (E): HA 2.942 2.942 3.740 -0.798 RESID 468 (E): CA 59.835 59.835 59.303 0.532 RESID 468 (E): CB 28.137 28.137 29.194 -1.057 RESID 468 (E): H 9.085 9.085 8.807 0.278 RESID 469 (E): N 115.238 115.238 116.105 -0.867 RESID 469 (E): HA 3.636 3.636 4.124 -0.488 RESID 469 (E): CA 59.975 59.975 58.150 1.825 RESID 469 (E): CB 28.975 28.975 29.012 -0.036 RESID 469 (E): H 9.127 9.127 8.538 0.589 RESID 470 (D): N 116.539 116.539 117.569 -1.030 RESID 470 (D): HA 4.279 4.279 4.795 -0.516 RESID 470 (D): CA 57.178 57.178 55.144 2.034 RESID 470 (D): CB 41.111 41.111 44.264 -3.153 RESID 470 (D): H 6.845 6.845 7.750 -0.905 RESID 471 (L): N 118.706 118.706 122.506 -3.800 RESID 471 (L): HA 3.995 3.995 3.870 0.125 RESID 471 (L): CA 57.592 57.592 58.355 -0.763 RESID 471 (L): H 7.174 7.174 8.635 -1.461 RESID 472 (R): N 117.480 117.480 117.761 -0.281 RESID 472 (R): HA 3.602 3.602 4.451 -0.849 RESID 472 (R): CA 61.081 61.081 59.272 1.810 RESID 472 (R): CB 29.813 29.813 28.792 1.021 RESID 472 (R): H 8.427 8.427 8.205 0.222 RESID 473 (T): N 114.788 114.788 116.077 -1.289 RESID 473 (T): HA 3.762 3.762 4.053 -0.291 RESID 473 (T): CA 66.512 66.512 65.056 1.456 RESID 473 (T): CB 68.939 68.939 68.548 0.391 RESID 473 (T): H 7.781 7.781 7.532 0.249 RESID 474 (L): N 120.563 120.563 121.172 -0.609 RESID 474 (L): HA 3.768 3.768 3.990 -0.222 RESID 474 (L): CA 58.275 58.275 58.292 -0.017 RESID 474 (L): CB 42.664 42.664 41.531 1.133 RESID 474 (L): H 7.467 7.467 7.768 -0.301 RESID 475 (F): N 114.134 114.134 117.987 -3.853 RESID 475 (F): HA 3.770 3.770 4.438 -0.668 RESID 475 (F): CA 61.618 61.618 58.904 2.714 RESID 475 (F): CB 38.122 38.122 38.134 -0.012 RESID 475 (F): H 7.983 7.983 8.707 -0.724 RESID 476 (A): N 125.602 125.602 119.955 5.647 RESID 476 (A): HA 4.301 4.301 3.476 0.825 RESID 476 (A): CA 54.154 54.154 52.692 1.462 RESID 476 (A): CB 18.030 18.030 18.357 -0.327 RESID 476 (A): H 8.591 8.591 7.491 1.100 RESID 477 (N): N 115.515 115.515 113.217 2.298 RESID 477 (N): HA 4.533 4.533 4.743 -0.210 RESID 477 (N): CA 54.536 54.536 53.559 0.977 RESID 477 (N): CB 37.899 37.899 39.755 -1.856 RESID 477 (N): H 7.942 7.942 7.697 0.245 RESID 478 (T): N 107.903 107.903 112.961 -5.058 RESID 478 (T): HA 4.315 4.315 4.284 0.031 RESID 478 (T): CA 63.079 63.079 64.368 -1.289 RESID 478 (T): CB 71.023 71.023 69.499 1.524 RESID 478 (T): H 7.250 7.250 7.452 -0.202 RESID 479 (G): N 107.479 107.479 108.006 -0.527 RESID 479 (G): CA 44.851 44.851 44.910 -0.059 RESID 479 (G): H 7.945 7.945 7.787 0.158 RESID 480 (G): N 105.949 105.949 109.226 -3.277 RESID 480 (G): CA 43.583 43.583 44.415 -0.832 RESID 480 (G): H 6.830 6.830 7.689 -0.859 RESID 481 (T): N 115.776 115.776 112.934 2.842 RESID 481 (T): HA 4.343 4.343 4.810 -0.467 RESID 481 (T): CA 62.206 62.206 62.764 -0.558 RESID 481 (T): CB 70.754 70.754 69.270 1.484 RESID 481 (T): H 9.195 9.195 8.261 0.934 RESID 482 (V): N 124.673 124.673 121.543 3.130 RESID 482 (V): HA 4.118 4.118 4.314 -0.196 RESID 482 (V): CA 62.500 62.500 62.194 0.306 RESID 482 (V): CB 30.909 30.909 33.383 -2.474 RESID 482 (V): H 8.598 8.598 7.757 0.841 RESID 483 (K): N 127.687 127.687 119.801 7.886 RESID 483 (K): HA 4.153 4.153 3.879 0.274 RESID 483 (K): CA 55.958 55.958 57.070 -1.112 RESID 483 (K): CB 33.242 33.242 29.922 3.320 RESID 483 (K): H 9.126 9.126 8.007 1.119 RESID 484 (A): N 117.315 117.315 121.533 -4.218 RESID 484 (A): HA 4.422 4.422 4.113 0.309 RESID 484 (A): CA 52.026 52.026 52.847 -0.821 RESID 484 (A): CB 22.169 22.169 19.595 2.574 RESID 484 (A): H 7.659 7.659 7.669 -0.010 RESID 485 (F): N 120.002 120.002 124.863 -4.861 RESID 485 (F): HA 4.735 4.735 5.582 -0.847 RESID 485 (F): CA 57.371 57.371 56.146 1.225 RESID 485 (F): CB 43.341 43.341 42.378 0.963 RESID 485 (F): H 8.343 8.343 8.177 0.166 RESID 486 (K): N 126.958 126.958 128.042 -1.084 RESID 486 (K): HA 4.146 4.146 4.496 -0.350 RESID 486 (K): CA 56.021 56.021 54.355 1.666 RESID 486 (K): CB 36.627 36.627 35.396 1.231 RESID 486 (K): H 7.970 7.970 8.692 -0.722 RESID 487 (F): N 125.035 125.035 119.557 5.478 RESID 487 (F): HA 4.473 4.473 4.989 -0.516 RESID 487 (F): CA 59.255 59.255 54.470 4.785 RESID 487 (F): CB 40.457 40.457 40.626 -0.169 RESID 487 (F): H 8.775 8.775 7.389 1.386 RESID 492 (K): N 114.927 114.927 117.908 -2.981 RESID 492 (K): CB 32.956 32.956 31.906 1.050 RESID 492 (K): H 8.096 8.096 8.527 -0.431 RESID 493 (M): N 112.539 112.539 114.671 -2.132 RESID 493 (M): HA 5.230 5.230 4.686 0.544 RESID 493 (M): CA 53.413 53.413 54.307 -0.894 RESID 493 (M): CB 32.195 32.195 36.641 -4.446 RESID 493 (M): H 7.738 7.738 7.430 0.308 RESID 494 (A): N 119.907 119.907 119.818 0.089 RESID 494 (A): CB 24.557 24.557 22.320 2.237 RESID 494 (A): H 8.758 8.758 8.591 0.167 RESID 495 (L): N 118.547 118.547 115.810 2.737 RESID 495 (L): HA 4.430 4.430 5.229 -0.799 RESID 495 (L): CA 55.205 55.205 53.705 1.500 RESID 495 (L): CB 45.542 45.542 45.541 0.001 RESID 495 (L): H 8.263 8.263 8.454 -0.191 RESID 496 (L): N 120.496 120.496 119.467 1.029 RESID 496 (L): HA 5.089 5.089 5.439 -0.350 RESID 496 (L): CA 52.949 52.949 53.816 -0.867 RESID 496 (L): CB 45.607 45.607 45.963 -0.356 RESID 496 (L): H 8.391 8.391 9.009 -0.618 RESID 497 (Q): N 127.280 127.280 120.807 6.473 RESID 497 (Q): HA 5.087 5.087 5.030 0.057 RESID 497 (Q): CA 54.147 54.147 54.506 -0.359 RESID 497 (Q): CB 32.584 32.584 31.771 0.813 RESID 497 (Q): H 8.728 8.728 8.417 0.311 RESID 498 (M): N 124.717 124.717 123.978 0.739 RESID 498 (M): HA 5.665 5.665 4.620 1.045 RESID 498 (M): CA 52.930 52.930 54.334 -1.404 RESID 498 (M): CB 31.133 31.133 34.129 -2.995 RESID 498 (M): H 8.678 8.678 8.434 0.244 RESID 499 (A): N 118.759 118.759 124.698 -5.939 RESID 499 (A): HA 3.912 3.912 4.286 -0.374 RESID 499 (A): CA 55.801 55.801 54.168 1.633 RESID 499 (A): CB 19.594 19.594 19.321 0.273 RESID 499 (A): H 8.139 8.139 8.589 -0.450 RESID 500 (T): N 99.768 99.768 108.798 -9.030 RESID 500 (T): HA 4.722 4.722 4.474 0.248 RESID 500 (T): CA 58.087 58.087 60.016 -1.929 RESID 500 (T): H 6.939 6.939 7.239 -0.300 RESID 501 (V): N 121.001 121.001 124.012 -3.011 RESID 501 (V): HA 3.372 3.372 3.916 -0.544 RESID 501 (V): CA 66.115 66.115 65.726 0.389 RESID 501 (V): CB 31.556 31.556 31.980 -0.424 RESID 501 (V): H 8.712 8.712 8.670 0.042 RESID 502 (E): N 118.994 118.994 119.921 -0.927 RESID 502 (E): HA 3.891 3.891 4.096 -0.205 RESID 502 (E): CA 61.141 61.141 60.322 0.819 RESID 502 (E): CB 29.023 29.023 28.845 0.178 RESID 502 (E): H 8.602 8.602 8.241 0.361 RESID 503 (E): N 118.481 118.481 118.046 0.435 RESID 503 (E): HA 3.936 3.936 4.264 -0.328 RESID 503 (E): CA 58.747 58.747 58.656 0.091 RESID 503 (E): CB 28.055 28.055 28.847 -0.792 RESID 503 (E): H 7.921 7.921 8.742 -0.821 RESID 504 (A): N 124.527 124.527 124.332 0.195 RESID 504 (A): HA 4.186 4.186 4.180 0.006 RESID 504 (A): CA 55.880 55.880 55.569 0.311 RESID 504 (A): CB 19.569 19.569 18.573 0.996 RESID 504 (A): H 7.828 7.828 8.299 -0.471 RESID 505 (I): N 117.570 117.570 119.798 -2.228 RESID 505 (I): HA 3.593 3.593 4.021 -0.428 RESID 505 (I): CA 66.680 66.680 65.016 1.665 RESID 505 (I): CB 38.715 38.715 38.014 0.701 RESID 505 (I): H 8.648 8.648 8.670 -0.022 RESID 506 (Q): N 115.758 115.758 119.599 -3.841 RESID 506 (Q): HA 3.696 3.696 4.223 -0.527 RESID 506 (Q): CA 58.302 58.302 58.353 -0.051 RESID 506 (Q): CB 28.270 28.270 28.265 0.005 RESID 506 (Q): H 7.389 7.389 8.328 -0.939 RESID 507 (A): N 117.991 117.991 123.481 -5.490 RESID 507 (A): HA 3.925 3.925 4.173 -0.248 RESID 507 (A): CA 55.336 55.336 55.434 -0.098 RESID 507 (A): CB 18.673 18.673 18.738 -0.065 RESID 507 (A): H 8.046 8.046 8.222 -0.176 RESID 508 (L): N 119.278 119.278 117.903 1.375 RESID 508 (L): HA 3.592 3.592 4.186 -0.594 RESID 508 (L): CA 60.597 60.597 57.653 2.944 RESID 508 (L): CB 42.028 42.028 40.627 1.401 RESID 508 (L): H 8.303 8.303 8.482 -0.179 RESID 509 (I): N 116.682 116.682 121.227 -4.545 RESID 509 (I): HA 3.397 3.397 3.720 -0.323 RESID 509 (I): CA 66.254 66.254 66.022 0.232 RESID 509 (I): CB 38.282 38.282 37.831 0.451 RESID 509 (I): H 7.923 7.923 8.234 -0.311 RESID 510 (D): N 116.726 116.726 119.797 -3.071 RESID 510 (D): HA 4.517 4.517 4.530 -0.013 RESID 510 (D): CA 57.409 57.409 56.973 0.436 RESID 510 (D): CB 41.673 41.673 41.487 0.186 RESID 510 (D): H 7.985 7.985 7.981 0.004 RESID 511 (L): N 115.930 115.930 117.642 -1.712 RESID 511 (L): HA 4.516 4.516 4.656 -0.140 RESID 511 (L): CA 54.594 54.594 54.710 -0.116 RESID 511 (L): CB 42.305 42.305 41.875 0.430 RESID 511 (L): H 8.486 8.486 8.101 0.385 RESID 512 (H): N 120.091 120.091 119.951 0.140 RESID 512 (H): HA 4.333 4.333 4.016 0.317 RESID 512 (H): CA 60.213 60.213 59.313 0.900 RESID 512 (H): CB 30.717 30.717 29.837 0.880 RESID 512 (H): H 8.426 8.426 7.880 0.546 RESID 513 (N): N 123.067 123.067 114.040 9.027 RESID 513 (N): HA 4.058 4.058 4.527 -0.469 RESID 513 (N): CA 55.184 55.184 52.727 2.457 RESID 513 (N): CB 39.154 39.154 39.218 -0.064 RESID 513 (N): H 8.513 8.513 8.019 0.494 RESID 514 (Y): N 122.626 122.626 121.681 0.945 RESID 514 (Y): HA 3.901 3.901 4.608 -0.707 RESID 514 (Y): CA 60.423 60.423 57.649 2.774 RESID 514 (Y): CB 40.096 40.096 38.724 1.371 RESID 514 (Y): H 8.179 8.179 7.899 0.280 RESID 515 (N): N 124.311 124.311 120.257 4.054 RESID 515 (N): HA 3.976 3.976 4.684 -0.708 RESID 515 (N): CA 53.133 53.133 53.312 -0.180 RESID 515 (N): CB 36.664 36.664 39.725 -3.061 RESID 515 (N): H 7.942 7.942 8.620 -0.678 RESID 516 (L): N 126.151 126.151 119.008 7.143 RESID 516 (L): HA 4.292 4.292 4.013 0.279 RESID 516 (L): CA 54.941 54.941 55.384 -0.443 RESID 516 (L): CB 42.681 42.681 39.469 3.212 RESID 516 (L): H 8.227 8.227 8.302 -0.075 RESID 517 (G): N 106.864 106.864 104.791 2.073 RESID 517 (G): CA 44.123 44.123 44.503 -0.380 RESID 517 (G): H 7.724 7.724 7.723 0.001 RESID 518 (E): N 116.706 116.706 119.637 -2.931 RESID 518 (E): HA 3.790 3.790 4.163 -0.373 RESID 518 (E): CA 57.430 57.430 58.347 -0.917 RESID 518 (E): CB 27.806 27.806 29.094 -1.288 RESID 518 (E): H 8.788 8.788 8.879 -0.091 RESID 519 (N): N 112.693 112.693 114.172 -1.479 RESID 519 (N): HA 4.070 4.070 4.756 -0.686 RESID 519 (N): CA 54.406 54.406 52.792 1.614 RESID 519 (N): CB 37.807 37.807 40.258 -2.451 RESID 519 (N): H 8.747 8.747 7.853 0.894 RESID 520 (H): N 117.678 117.678 114.885 2.793 RESID 520 (H): HA 4.512 4.512 4.262 0.250 RESID 520 (H): CA 55.764 55.764 56.713 -0.949 RESID 520 (H): CB 28.746 28.746 26.687 2.059 RESID 520 (H): H 7.777 7.777 7.763 0.014 RESID 521 (H): N 120.985 120.985 114.424 6.561 RESID 521 (H): HA 4.838 4.838 4.017 0.821 RESID 521 (H): CA 54.557 54.557 56.298 -1.741 RESID 521 (H): CB 28.853 28.853 29.145 -0.292 RESID 521 (H): H 8.348 8.348 7.879 0.469 RESID 522 (L): HA 4.215 4.215 3.974 0.241 RESID 522 (L): CA 55.175 55.175 56.397 -1.222 RESID 522 (L): CB 43.513 43.513 42.515 0.998 RESID 523 (R): N 125.142 125.142 112.397 12.745 RESID 523 (R): HA 5.185 5.185 3.832 1.353 RESID 523 (R): CA 54.569 54.569 54.117 0.452 RESID 523 (R): CB 31.066 31.066 32.034 -0.968 RESID 523 (R): H 8.390 8.390 7.351 1.039 RESID 524 (V): N 126.763 126.763 119.717 7.046 RESID 524 (V): HA 4.959 4.959 5.093 -0.134 RESID 524 (V): CA 61.518 61.518 61.450 0.068 RESID 524 (V): CB 34.226 34.226 34.116 0.110 RESID 524 (V): H 10.635 10.635 8.160 2.475 RESID 525 (S): N 121.217 121.217 119.208 2.009 RESID 525 (S): HA 4.280 4.280 4.379 -0.099 RESID 525 (S): CA 56.945 56.945 56.008 0.937 RESID 525 (S): CB 65.588 65.588 64.978 0.610 RESID 525 (S): H 8.981 8.981 8.958 0.023 RESID 526 (F): N 118.805 118.805 120.231 -1.426 RESID 526 (F): HA 4.909 4.909 5.064 -0.155 RESID 526 (F): CA 58.345 58.345 59.395 -1.050 RESID 526 (F): CB 39.681 39.681 39.848 -0.167 RESID 526 (F): H 7.861 7.861 8.350 -0.489 RESID 527 (S): N 111.583 111.583 114.591 -3.008 RESID 527 (S): HA 4.308 4.308 4.714 -0.406 RESID 527 (S): CA 56.622 56.622 56.471 0.151 RESID 527 (S): CB 64.804 64.804 64.525 0.279 RESID 527 (S): H 8.308 8.308 8.476 -0.168 RESID 528 (K): N 125.762 125.762 122.149 3.613 RESID 528 (K): HA 3.935 3.935 4.273 -0.338 RESID 528 (K): CA 56.234 56.234 57.326 -1.092 RESID 528 (K): CB 32.598 32.598 32.648 -0.050 RESID 528 (K): H 7.676 7.676 8.531 -0.855 RESID 529 (S): N 115.630 115.630 116.140 -0.510 RESID 529 (S): HA 4.356 4.356 4.484 -0.128 RESID 529 (S): CA 58.359 58.359 59.153 -0.794 RESID 529 (S): CB 64.509 64.509 63.776 0.733 RESID 529 (S): H 8.056 8.056 7.605 0.451 RESID 530 (T): N 113.182 113.182 110.685 2.497 RESID 530 (T): HA 4.338 4.338 4.739 -0.401 RESID 530 (T): CA 60.579 60.579 60.998 -0.419 RESID 530 (T): CB 70.753 70.753 70.766 -0.013 RESID 530 (T): H 7.895 7.895 8.222 -0.327 N HA C CA CB H RESID 333 (S): 2.523 0.213 ----- -2.722 0.756 -0.459 RESID 334 (A): 4.667 -0.202 ----- -0.108 -0.697 0.601 RESID 335 (G): 2.109 ----- ----- 0.080 ----- 0.243 RESID 336 (G): -1.528 ----- ----- 0.093 ----- -0.295 RESID 337 (N): -1.044 -0.039 ----- 0.409 -2.245 -0.362 RESID 338 (T): 0.335 -0.116 ----- -0.983 1.705 -0.428 RESID 339 (V): 9.150 ----- ----- ----- -3.668 1.024 RESID 340 (L): 3.445 0.023 ----- -1.511 -1.070 0.232 RESID 341 (L): -5.485 0.120 ----- 0.482 -1.331 0.220 RESID 342 (V): 10.576 0.153 ----- -0.167 -1.462 0.731 RESID 343 (S): 1.744 0.585 ----- 1.461 1.003 0.501 RESID 344 (N): -2.025 -0.021 ----- 0.723 1.294 -0.830 RESID 345 (L): -4.333 -0.163 ----- -0.745 -0.205 0.554 RESID 346 (N): -0.485 -0.315 ----- -0.597 -0.765 0.008 RESID 347 (E): 9.164 -0.085 ----- 1.192 1.083 0.286 RESID 348 (E): -0.305 -0.256 ----- 0.958 -0.825 -0.939 RESID 349 (M): -1.674 -0.209 ----- -1.556 -0.253 -1.197 RESID 350 (V): -6.524 -0.239 ----- 0.619 2.675 -0.015 RESID 351 (T): -6.121 0.434 ----- -4.531 ----- -0.719 RESID 352 (P): ----- -0.490 ----- 4.443 ----- ----- RESID 353 (Q): -3.854 -0.255 ----- -0.230 0.039 -0.634 RESID 354 (S): 0.213 0.188 ----- -0.930 0.243 -0.265 RESID 355 (L): -0.544 -0.056 ----- -0.441 0.459 -0.400 RESID 356 (F): -0.700 -0.710 ----- 1.037 -0.957 0.649 RESID 357 (T): -1.228 -0.286 ----- 1.004 -0.033 -0.268 RESID 358 (L): -5.270 -0.052 ----- 0.111 1.307 -0.133 RESID 359 (F): -0.030 -0.593 ----- 1.304 -0.973 0.329 RESID 360 (G): 0.400 ----- ----- -0.247 ----- -0.381 RESID 361 (V): -2.070 -1.130 ----- 2.464 -0.678 -0.703 RESID 362 (Y): -6.849 -0.319 ----- 0.313 2.341 -1.082 RESID 363 (G): -0.932 ----- ----- -0.499 ----- 0.085 RESID 364 (D): -2.498 -0.304 ----- -2.345 ----- -0.285 RESID 366 (Q): -0.310 -0.108 ----- -1.710 -0.830 0.611 RESID 367 (R): -3.002 0.831 ----- 0.128 1.229 -0.588 RESID 368 (V): 0.825 0.210 ----- 0.067 0.735 0.030 RESID 369 (K): 4.533 0.244 ----- -0.885 ----- 0.292 RESID 370 (I): 6.932 -0.259 ----- 2.481 -4.122 0.087 RESID 371 (L): 2.666 -0.817 ----- 1.488 ----- -1.011 RESID 376 (D): -7.916 -0.499 ----- -2.068 -0.598 -0.707 RESID 377 (S): -1.743 0.728 ----- 0.389 1.126 -0.386 RESID 378 (A): -0.859 0.476 ----- -1.415 2.468 0.356 RESID 379 (L): -1.573 0.165 ----- -2.082 -2.520 0.520 RESID 380 (I): -3.345 0.012 ----- 0.135 -1.478 -0.079 RESID 381 (Q): 5.695 0.097 ----- -0.362 -0.464 -0.008 RESID 382 (M): 4.217 0.302 ----- -1.136 -4.749 0.204 RESID 383 (A): -3.366 -0.321 ----- 2.568 0.738 -1.227 RESID 384 (D): -7.846 0.120 ----- -1.565 3.175 -1.293 RESID 385 (G): 0.776 ----- ----- 0.412 ----- 0.357 RESID 386 (N): 8.322 -0.321 ----- 2.532 -1.281 0.383 RESID 387 (Q): 2.506 -0.603 ----- 1.164 ----- 0.098 RESID 388 (S): -5.571 -0.247 ----- 0.655 -1.755 -0.931 RESID 389 (Q): -0.771 -0.473 ----- 0.853 0.768 -1.545 RESID 390 (L): -2.648 -0.383 ----- 0.605 1.831 -0.153 RESID 391 (A): -3.533 -0.641 ----- -0.069 0.194 -0.161 RESID 392 (M): -4.253 -0.485 ----- 0.526 0.338 -0.292 RESID 393 (N): -1.342 -0.308 ----- -0.262 -0.607 -0.100 RESID 394 (H): -3.484 0.053 ----- -1.073 0.743 -0.758 RESID 395 (L): -3.273 -0.023 ----- 0.042 0.149 -0.139 RESID 396 (N): -5.196 -0.554 ----- 1.900 0.424 -0.667 RESID 397 (G): 8.081 ----- ----- 0.628 ----- 1.132 RESID 398 (Q): -2.619 -0.045 ----- -1.085 -2.519 -0.747 RESID 399 (K): -0.791 0.578 ----- -1.962 2.451 0.218 RESID 400 (M): 8.985 -0.385 ----- -0.725 2.317 0.617 RESID 401 (Y): 10.994 -0.349 ----- -0.856 -5.037 2.560 RESID 402 (G): -4.926 ----- ----- 0.652 ----- 1.028 RESID 403 (K): 2.102 -0.058 ----- -1.175 0.482 -0.076 RESID 404 (I): -1.601 0.028 ----- -0.383 -0.397 -0.571 RESID 405 (I): 5.245 ----- ----- ----- 2.872 1.236 RESID 406 (R): -2.672 0.517 ----- -2.544 0.370 0.215 RESID 407 (V): -0.652 0.039 ----- -0.023 -1.875 0.792 RESID 408 (T): 4.800 -0.002 ----- -0.393 0.028 -0.017 RESID 409 (L): -1.139 0.078 ----- 0.332 -0.191 -0.293 RESID 410 (S): 2.816 -0.359 ----- 0.478 -0.090 0.371 RESID 414 (T): -5.166 -0.119 ----- -1.654 1.248 -0.586 RESID 415 (V): 1.374 -0.124 ----- -1.239 -0.406 -0.175 RESID 416 (Q): 8.039 -0.250 ----- 0.053 0.546 0.167 RESID 417 (L): 3.651 0.292 ----- -2.991 1.354 0.081 RESID 418 (P): ----- -0.003 ----- -0.821 -0.359 ----- RESID 419 (R): 0.404 -0.201 ----- 1.163 -0.188 0.475 RESID 420 (E): 1.037 -0.070 ----- -0.967 0.012 -0.300 RESID 421 (G): 5.178 ----- ----- 0.770 ----- 0.407 RESID 422 (L): 0.242 -0.636 ----- 0.008 -1.040 0.007 RESID 423 (D): 0.689 0.219 ----- -1.745 0.661 -0.190 RESID 424 (D): 6.155 0.118 ----- -0.730 0.445 -0.175 RESID 425 (Q): 0.255 -0.432 ----- -0.312 -4.265 0.160 RESID 426 (G): -1.508 ----- ----- -0.172 ----- -0.078 RESID 427 (L): 1.096 -0.207 ----- 0.325 1.901 -0.244 RESID 428 (T): 3.761 0.751 ----- 0.066 -1.592 0.608 RESID 429 (K): 1.951 -0.161 ----- -0.373 3.632 0.018 RESID 430 (D): -2.083 0.121 ----- 0.828 3.534 -0.434 RESID 431 (F): 3.844 0.381 ----- 1.468 3.927 0.539 RESID 432 (G): -0.076 ----- ----- 0.528 ----- 0.618 RESID 433 (N): -1.443 0.432 ----- -0.297 -0.633 1.240 RESID 434 (S): 0.074 -0.277 ----- -2.846 1.748 -1.082 RESID 435 (P): ----- 0.121 ----- -0.566 ----- ----- RESID 436 (L): 6.064 -0.940 ----- 0.569 -0.853 0.512 RESID 437 (H): 0.764 -0.619 ----- 0.149 -3.025 -0.834 RESID 438 (R): 0.225 ----- ----- ----- ----- 0.631 RESID 439 (F): -5.535 -0.346 ----- 0.508 -4.486 1.160 RESID 443 (G): 2.690 ----- ----- -0.588 ----- 0.504 RESID 449 (N): -2.513 ----- ----- ----- ----- -0.391 RESID 450 (I): 7.823 0.294 ----- -2.281 0.407 -0.550 RESID 451 (F): 4.550 ----- ----- ----- -0.363 -0.545 RESID 453 (P): ----- -0.761 ----- 0.738 ----- ----- RESID 454 (S): -0.162 -0.130 ----- -1.879 0.112 -1.224 RESID 455 (A): -3.666 -0.429 ----- 0.038 -1.471 -0.373 RESID 456 (T): -2.338 -0.615 ----- 1.602 -2.706 0.458 RESID 457 (L): 2.233 0.181 ----- -2.070 1.537 0.010 RESID 458 (H): -4.568 0.096 ----- -1.640 0.746 -0.253 RESID 459 (L): 7.740 0.317 ----- 0.005 -1.384 0.592 RESID 460 (S): -3.561 0.675 ----- 0.058 2.428 0.298 RESID 461 (N): -5.718 -0.234 ----- -0.513 -0.689 -0.013 RESID 462 (I): -3.606 -0.219 ----- 1.089 -0.778 -0.153 RESID 464 (P): ----- -0.193 ----- -0.286 0.003 ----- RESID 465 (S): -3.720 -0.423 ----- 0.092 -0.912 -0.494 RESID 466 (V): 4.155 -0.239 ----- 1.611 -1.056 0.112 RESID 467 (A): -0.701 0.198 ----- -1.448 0.451 1.050 RESID 468 (E): 2.469 -0.798 ----- 0.532 -1.057 0.278 RESID 469 (E): -0.867 -0.488 ----- 1.825 -0.036 0.589 RESID 470 (D): -1.030 -0.516 ----- 2.034 -3.153 -0.905 RESID 471 (L): -3.800 0.125 ----- -0.763 ----- -1.461 RESID 472 (R): -0.281 -0.849 ----- 1.810 1.021 0.222 RESID 473 (T): -1.289 -0.291 ----- 1.456 0.391 0.249 RESID 474 (L): -0.609 -0.222 ----- -0.017 1.133 -0.301 RESID 475 (F): -3.853 -0.668 ----- 2.714 -0.012 -0.724 RESID 476 (A): 5.647 0.825 ----- 1.462 -0.327 1.100 RESID 477 (N): 2.298 -0.210 ----- 0.977 -1.856 0.245 RESID 478 (T): -5.058 0.031 ----- -1.289 1.524 -0.202 RESID 479 (G): -0.527 ----- ----- -0.059 ----- 0.158 RESID 480 (G): -3.277 ----- ----- -0.832 ----- -0.859 RESID 481 (T): 2.842 -0.467 ----- -0.558 1.484 0.934 RESID 482 (V): 3.130 -0.196 ----- 0.306 -2.474 0.841 RESID 483 (K): 7.886 0.274 ----- -1.112 3.320 1.119 RESID 484 (A): -4.218 0.309 ----- -0.821 2.574 -0.010 RESID 485 (F): -4.861 -0.847 ----- 1.225 0.963 0.166 RESID 486 (K): -1.084 -0.350 ----- 1.666 1.231 -0.722 RESID 487 (F): 5.478 -0.516 ----- 4.785 -0.169 1.386 RESID 492 (K): -2.981 ----- ----- ----- 1.050 -0.431 RESID 493 (M): -2.132 0.544 ----- -0.894 -4.446 0.308 RESID 494 (A): 0.089 ----- ----- ----- 2.237 0.167 RESID 495 (L): 2.737 -0.799 ----- 1.500 0.001 -0.191 RESID 496 (L): 1.029 -0.350 ----- -0.867 -0.356 -0.618 RESID 497 (Q): 6.473 0.057 ----- -0.359 0.813 0.311 RESID 498 (M): 0.739 1.045 ----- -1.404 -2.995 0.244 RESID 499 (A): -5.939 -0.374 ----- 1.633 0.273 -0.450 RESID 500 (T): -9.030 0.248 ----- -1.929 ----- -0.300 RESID 501 (V): -3.011 -0.544 ----- 0.389 -0.424 0.042 RESID 502 (E): -0.927 -0.205 ----- 0.819 0.178 0.361 RESID 503 (E): 0.435 -0.328 ----- 0.091 -0.792 -0.821 RESID 504 (A): 0.195 0.006 ----- 0.311 0.996 -0.471 RESID 505 (I): -2.228 -0.428 ----- 1.665 0.701 -0.022 RESID 506 (Q): -3.841 -0.527 ----- -0.051 0.005 -0.939 RESID 507 (A): -5.490 -0.248 ----- -0.098 -0.065 -0.176 RESID 508 (L): 1.375 -0.594 ----- 2.944 1.401 -0.179 RESID 509 (I): -4.545 -0.323 ----- 0.232 0.451 -0.311 RESID 510 (D): -3.071 -0.013 ----- 0.436 0.186 0.004 RESID 511 (L): -1.712 -0.140 ----- -0.116 0.430 0.385 RESID 512 (H): 0.140 0.317 ----- 0.900 0.880 0.546 RESID 513 (N): 9.027 -0.469 ----- 2.457 -0.064 0.494 RESID 514 (Y): 0.945 -0.707 ----- 2.774 1.371 0.280 RESID 515 (N): 4.054 -0.708 ----- -0.180 -3.061 -0.678 RESID 516 (L): 7.143 0.279 ----- -0.443 3.212 -0.075 RESID 517 (G): 2.073 ----- ----- -0.380 ----- 0.001 RESID 518 (E): -2.931 -0.373 ----- -0.917 -1.288 -0.091 RESID 519 (N): -1.479 -0.686 ----- 1.614 -2.451 0.894 RESID 520 (H): 2.793 0.250 ----- -0.949 2.059 0.014 RESID 521 (H): 6.561 0.821 ----- -1.741 -0.292 0.469 RESID 522 (L): ----- 0.241 ----- -1.222 0.998 ----- RESID 523 (R): 12.745 1.353 ----- 0.452 -0.968 1.039 RESID 524 (V): 7.046 -0.134 ----- 0.068 0.110 2.475 RESID 525 (S): 2.009 -0.099 ----- 0.937 0.610 0.023 RESID 526 (F): -1.426 -0.155 ----- -1.050 -0.167 -0.489 RESID 527 (S): -3.008 -0.406 ----- 0.151 0.279 -0.168 RESID 528 (K): 3.613 -0.338 ----- -1.092 -0.050 -0.855 RESID 529 (S): -0.510 -0.128 ----- -0.794 0.733 0.451 RESID 530 (T): 2.497 -0.401 ----- -0.419 -0.013 -0.327 DATA CS_STAT_INFO N RMS: 4.203 ppm Count: 171 Average Difference: -0.267 +/- 4.207 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 184 Average Difference: 0.114 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.360 ppm Count: 170 Average Difference: -0.024 +/- 1.364 ppm DATA CS_STAT_INFO CB RMS: 1.712 ppm Count: 151 Average Difference: 0.038 +/- 1.717 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 171 Average Difference: -0.001 +/- 0.648 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 332 (V): N 118.436 118.436 115.979 2.457 RESID 332 (V): HA 4.090 4.090 4.512 -0.422 RESID 332 (V): CA 62.221 62.221 60.719 1.502 RESID 332 (V): CB 32.555 32.555 34.623 -2.068 RESID 332 (V): H 8.152 8.152 7.963 0.189 RESID 333 (S): N 118.633 118.633 116.720 1.913 RESID 333 (S): HA 4.393 4.393 4.264 0.129 RESID 333 (S): CA 57.748 57.748 61.098 -3.350 RESID 333 (S): CB 63.948 63.948 63.331 0.617 RESID 333 (S): H 8.330 8.330 8.672 -0.342 RESID 334 (A): N 125.671 125.671 120.827 4.844 RESID 334 (A): HA 4.280 4.280 4.570 -0.290 RESID 334 (A): CA 52.671 52.671 52.337 0.334 RESID 334 (A): CB 19.334 19.334 20.312 -0.978 RESID 334 (A): H 8.302 8.302 7.828 0.474 RESID 335 (G): N 106.835 106.835 107.087 -0.252 RESID 335 (G): CA 45.204 45.204 45.246 -0.042 RESID 335 (G): H 8.216 8.216 7.927 0.289 RESID 336 (G): N 107.412 107.412 108.734 -1.322 RESID 336 (G): CA 45.221 45.221 45.088 0.133 RESID 336 (G): H 8.117 8.117 7.695 0.422 RESID 337 (N): N 116.088 116.088 121.885 -5.797 RESID 337 (N): HA 4.771 4.771 4.802 -0.031 RESID 337 (N): CA 53.610 53.610 53.049 0.561 RESID 337 (N): CB 37.748 37.748 40.533 -2.785 RESID 337 (N): H 8.468 8.468 9.125 -0.657 RESID 338 (T): N 107.842 107.842 112.545 -4.703 RESID 338 (T): HA 3.999 3.999 4.255 -0.256 RESID 338 (T): CA 62.393 62.393 63.614 -1.222 RESID 338 (T): CB 69.303 69.303 67.672 1.631 RESID 338 (T): H 8.064 8.064 8.764 -0.700 RESID 339 (V): N 121.584 121.584 111.825 9.759 RESID 339 (V): CB 32.196 32.196 35.274 -3.078 RESID 339 (V): H 8.432 8.432 7.440 0.992 RESID 340 (L): N 127.153 127.153 124.138 3.015 RESID 340 (L): HA 4.776 4.776 4.716 0.060 RESID 340 (L): CA 52.754 52.754 54.352 -1.598 RESID 340 (L): CB 44.527 44.527 45.507 -0.980 RESID 340 (L): H 9.169 9.169 8.904 0.265 RESID 341 (L): N 122.293 122.293 127.592 -5.299 RESID 341 (L): HA 5.043 5.043 4.786 0.257 RESID 341 (L): CA 53.937 53.937 53.660 0.277 RESID 341 (L): CB 43.440 43.440 44.805 -1.365 RESID 341 (L): H 9.002 9.002 8.795 0.207 RESID 342 (V): N 128.575 128.575 118.402 10.173 RESID 342 (V): HA 5.284 5.284 5.103 0.181 RESID 342 (V): CA 59.533 59.533 59.770 -0.237 RESID 342 (V): CB 33.631 33.631 35.416 -1.785 RESID 342 (V): H 9.443 9.443 8.656 0.787 RESID 343 (S): N 119.193 119.193 116.904 2.289 RESID 343 (S): HA 5.434 5.434 5.083 0.351 RESID 343 (S): CA 57.054 57.054 55.500 1.554 RESID 343 (S): CB 66.320 66.320 65.174 1.146 RESID 343 (S): H 9.365 9.365 8.799 0.566 RESID 344 (N): N 116.394 116.394 118.962 -2.568 RESID 344 (N): HA 4.331 4.331 4.369 -0.038 RESID 344 (N): CA 54.458 54.458 53.897 0.561 RESID 344 (N): CB 39.089 39.089 37.723 1.366 RESID 344 (N): H 8.072 8.072 8.599 -0.527 RESID 345 (L): N 111.879 111.879 116.877 -4.998 RESID 345 (L): HA 4.143 4.143 4.319 -0.176 RESID 345 (L): CA 53.770 53.770 54.505 -0.735 RESID 345 (L): CB 42.368 42.368 42.448 -0.080 RESID 345 (L): H 8.658 8.658 7.626 1.032 RESID 346 (N): N 115.665 115.665 116.138 -0.473 RESID 346 (N): HA 4.413 4.413 4.713 -0.300 RESID 346 (N): CA 52.409 52.409 53.139 -0.730 RESID 346 (N): CB 38.190 38.190 38.724 -0.534 RESID 346 (N): H 8.315 8.315 8.327 -0.012 RESID 347 (E): N 126.441 126.441 117.099 9.342 RESID 347 (E): HA 3.837 3.837 3.906 -0.069 RESID 347 (E): CA 58.990 58.990 57.728 1.262 RESID 347 (E): CB 29.510 29.510 28.007 1.503 RESID 347 (E): H 9.104 9.104 8.759 0.345 RESID 348 (E): N 114.766 114.766 114.920 -0.154 RESID 348 (E): HA 4.130 4.130 4.367 -0.237 RESID 348 (E): CA 57.573 57.573 56.508 1.065 RESID 348 (E): CB 30.426 30.426 31.307 -0.881 RESID 348 (E): H 7.785 7.785 8.708 -0.923 RESID 349 (M): N 112.793 112.793 113.842 -1.049 RESID 349 (M): HA 4.384 4.384 4.577 -0.193 RESID 349 (M): CA 54.717 54.717 56.412 -1.695 RESID 349 (M): CB 34.761 34.761 35.398 -0.637 RESID 349 (M): H 6.924 6.924 8.056 -1.132 RESID 350 (V): N 116.816 116.816 123.306 -6.490 RESID 350 (V): HA 3.835 3.835 4.081 -0.246 RESID 350 (V): CA 64.331 64.331 63.233 1.098 RESID 350 (V): CB 31.894 31.894 29.091 2.803 RESID 350 (V): H 7.763 7.763 7.799 -0.036 RESID 351 (T): N 112.273 112.273 117.476 -5.203 RESID 351 (T): HA 4.876 4.876 4.517 0.359 RESID 351 (T): CA 58.264 58.264 62.895 -4.631 RESID 351 (T): H 7.292 7.292 8.094 -0.802 RESID 352 (P): HA 4.189 4.189 4.616 -0.427 RESID 352 (P): CA 66.940 66.940 62.431 4.509 RESID 353 (Q): N 114.210 114.210 117.872 -3.662 RESID 353 (Q): HA 4.033 4.033 4.244 -0.211 RESID 353 (Q): CA 59.273 59.273 59.290 -0.017 RESID 353 (Q): CB 27.519 27.519 27.410 0.109 RESID 353 (Q): H 8.345 8.345 8.893 -0.548 RESID 354 (S): N 115.284 115.284 115.275 0.009 RESID 354 (S): HA 4.414 4.414 4.418 -0.004 RESID 354 (S): CA 60.544 60.544 61.374 -0.830 RESID 354 (S): CB 63.176 63.176 62.969 0.207 RESID 354 (S): H 8.188 8.188 8.402 -0.214 RESID 355 (L): N 120.373 120.373 121.061 -0.688 RESID 355 (L): HA 4.199 4.199 4.185 0.014 RESID 355 (L): CA 57.690 57.690 58.137 -0.447 RESID 355 (L): CB 41.912 41.912 41.406 0.506 RESID 355 (L): H 7.207 7.207 7.507 -0.300 RESID 356 (F): N 119.330 119.330 119.838 -0.508 RESID 356 (F): HA 3.654 3.654 4.279 -0.625 RESID 356 (F): CA 61.539 61.539 61.184 0.355 RESID 356 (F): CB 38.299 38.299 39.210 -0.911 RESID 356 (F): H 8.386 8.386 7.757 0.629 RESID 357 (T): N 114.690 114.690 115.362 -0.672 RESID 357 (T): HA 3.460 3.460 3.488 -0.028 RESID 357 (T): CA 66.041 66.041 64.965 1.076 RESID 357 (T): CB 68.582 68.582 68.353 0.229 RESID 357 (T): H 8.409 8.409 8.598 -0.189 RESID 358 (L): N 118.626 118.626 123.605 -4.979 RESID 358 (L): HA 3.920 3.920 3.805 0.115 RESID 358 (L): CA 58.493 58.493 58.466 0.027 RESID 358 (L): CB 42.853 42.853 41.653 1.200 RESID 358 (L): H 7.857 7.857 7.879 -0.022 RESID 359 (F): N 113.525 113.525 113.838 -0.313 RESID 359 (F): HA 3.808 3.808 4.285 -0.477 RESID 359 (F): CA 61.696 61.696 60.179 1.517 RESID 359 (F): CB 37.617 37.617 38.558 -0.941 RESID 359 (F): H 8.560 8.560 8.162 0.398 RESID 360 (G): N 107.015 107.015 106.623 0.392 RESID 360 (G): CA 45.118 45.118 45.507 -0.389 RESID 360 (G): H 7.369 7.369 7.693 -0.324 RESID 361 (V): N 117.398 117.398 119.358 -1.960 RESID 361 (V): HA 3.130 3.130 3.919 -0.789 RESID 361 (V): CA 65.171 65.171 63.903 1.268 RESID 361 (V): CB 32.535 32.535 32.668 -0.133 RESID 361 (V): H 6.841 6.841 7.454 -0.613 RESID 362 (Y): N 111.888 111.888 117.979 -6.091 RESID 362 (Y): HA 4.292 4.292 4.411 -0.119 RESID 362 (Y): CA 59.403 59.403 59.260 0.143 RESID 362 (Y): CB 40.764 40.764 38.253 2.511 RESID 362 (Y): H 7.156 7.156 8.071 -0.915 RESID 363 (G): N 103.160 103.160 104.155 -0.995 RESID 363 (G): CA 43.894 43.894 44.007 -0.113 RESID 363 (G): H 7.473 7.473 7.037 0.436 RESID 364 (D): N 116.898 116.898 119.085 -2.187 RESID 364 (D): HA 4.384 4.384 4.765 -0.381 RESID 364 (D): CA 52.647 52.647 54.935 -2.288 RESID 364 (D): H 8.083 8.083 8.557 -0.474 RESID 366 (Q): N 125.155 125.155 127.341 -2.186 RESID 366 (Q): HA 4.317 4.317 4.321 -0.004 RESID 366 (Q): CA 56.211 56.211 58.813 -2.602 RESID 366 (Q): CB 29.211 29.211 29.685 -0.474 RESID 366 (Q): H 9.638 9.638 8.698 0.940 RESID 367 (R): N 112.164 112.164 113.957 -1.793 RESID 367 (R): HA 5.321 5.321 4.493 0.828 RESID 367 (R): CA 55.519 55.519 55.879 -0.360 RESID 367 (R): CB 35.695 35.695 33.636 2.059 RESID 367 (R): H 7.426 7.426 8.021 -0.595 RESID 368 (V): N 119.377 119.377 118.771 0.606 RESID 368 (V): HA 4.888 4.888 4.825 0.063 RESID 368 (V): CA 60.991 60.991 60.731 0.260 RESID 368 (V): CB 37.192 37.192 36.573 0.619 RESID 368 (V): H 8.564 8.564 8.483 0.081 RESID 369 (K): N 126.587 126.587 121.717 4.870 RESID 369 (K): HA 5.035 5.035 5.002 0.033 RESID 369 (K): CA 54.619 54.619 55.380 -0.761 RESID 369 (K): H 9.065 9.065 8.868 0.197 RESID 370 (I): N 128.806 128.806 122.304 6.502 RESID 370 (I): HA 4.065 4.065 4.328 -0.263 RESID 370 (I): CA 62.798 62.798 60.407 2.392 RESID 370 (I): CB 37.505 37.505 41.850 -4.345 RESID 370 (I): H 8.832 8.832 8.854 -0.022 RESID 371 (L): N 127.476 127.476 126.035 1.441 RESID 371 (L): HA 3.937 3.937 4.609 -0.672 RESID 371 (L): CA 55.179 55.179 53.959 1.220 RESID 371 (L): H 8.020 8.020 8.702 -0.682 RESID 376 (D): N 113.413 113.413 121.066 -7.653 RESID 376 (D): HA 4.406 4.406 4.331 0.075 RESID 376 (D): CA 52.543 52.543 55.853 -3.310 RESID 376 (D): CB 41.506 41.506 39.675 1.831 RESID 376 (D): H 7.764 7.764 7.947 -0.183 RESID 377 (S): N 114.345 114.345 111.747 2.598 RESID 377 (S): HA 5.792 5.792 5.169 0.623 RESID 377 (S): CA 57.539 57.539 56.930 0.609 RESID 377 (S): CB 68.010 68.010 67.277 0.733 RESID 377 (S): H 8.378 8.378 7.902 0.476 RESID 378 (A): N 120.230 120.230 120.784 -0.554 RESID 378 (A): HA 5.170 5.170 4.737 0.433 RESID 378 (A): CA 50.108 50.108 51.453 -1.345 RESID 378 (A): CB 24.307 24.307 21.598 2.709 RESID 378 (A): H 9.189 9.189 8.793 0.396 RESID 379 (L): N 118.025 118.025 119.424 -1.399 RESID 379 (L): HA 5.450 5.450 5.221 0.229 RESID 379 (L): CA 52.336 52.336 54.380 -2.044 RESID 379 (L): CB 44.445 44.445 46.886 -2.441 RESID 379 (L): H 8.859 8.859 8.367 0.492 RESID 380 (I): N 119.985 119.985 123.475 -3.490 RESID 380 (I): HA 4.520 4.520 4.628 -0.108 RESID 380 (I): CA 59.377 59.377 59.229 0.148 RESID 380 (I): CB 40.730 40.730 42.382 -1.652 RESID 380 (I): H 8.842 8.842 8.998 -0.156 RESID 381 (Q): N 126.746 126.746 119.774 6.972 RESID 381 (Q): HA 4.956 4.956 4.770 0.186 RESID 381 (Q): CA 54.377 54.377 55.078 -0.701 RESID 381 (Q): CB 31.211 31.211 31.923 -0.712 RESID 381 (Q): H 8.647 8.647 8.875 -0.228 RESID 382 (M): N 124.864 124.864 121.937 2.927 RESID 382 (M): HA 5.228 5.228 4.993 0.235 RESID 382 (M): CA 53.089 53.089 54.653 -1.564 RESID 382 (M): CB 32.829 32.829 36.922 -4.093 RESID 382 (M): H 8.870 8.870 8.614 0.256 RESID 383 (A): N 118.520 118.520 120.888 -2.368 RESID 383 (A): HA 4.004 4.004 4.611 -0.607 RESID 383 (A): CA 55.041 55.041 51.184 3.857 RESID 383 (A): CB 19.855 19.855 19.818 0.037 RESID 383 (A): H 7.535 7.535 8.763 -1.228 RESID 384 (D): N 107.044 107.044 117.413 -10.369 RESID 384 (D): HA 4.441 4.441 4.268 0.173 RESID 384 (D): CA 52.858 52.858 54.690 -1.832 RESID 384 (D): CB 42.160 42.160 39.230 2.929 RESID 384 (D): H 7.049 7.049 8.002 -0.953 RESID 385 (G): N 104.559 104.559 105.612 -1.053 RESID 385 (G): CA 45.869 45.869 45.958 -0.089 RESID 385 (G): H 8.707 8.707 8.743 -0.036 RESID 386 (N): N 121.978 121.978 115.055 6.923 RESID 386 (N): HA 4.459 4.459 4.809 -0.350 RESID 386 (N): CA 55.920 55.920 53.576 2.344 RESID 386 (N): CB 38.034 38.034 40.009 -1.975 RESID 386 (N): H 8.443 8.443 8.379 0.064 RESID 387 (Q): N 119.918 119.918 117.807 2.111 RESID 387 (Q): HA 3.860 3.860 4.510 -0.650 RESID 387 (Q): CA 59.168 59.168 57.280 1.888 RESID 387 (Q): H 8.608 8.608 8.352 0.256 RESID 388 (S): N 111.772 111.772 118.004 -6.232 RESID 388 (S): HA 4.063 4.063 4.417 -0.354 RESID 388 (S): CA 61.598 61.598 61.398 0.200 RESID 388 (S): CB 61.327 61.327 62.819 -1.492 RESID 388 (S): H 7.687 7.687 8.781 -1.094 RESID 389 (Q): N 119.765 119.765 120.778 -1.013 RESID 389 (Q): HA 3.757 3.757 4.332 -0.575 RESID 389 (Q): CA 59.390 59.390 58.355 1.034 RESID 389 (Q): CB 28.239 28.239 27.804 0.435 RESID 389 (Q): H 7.313 7.313 8.715 -1.402 RESID 390 (L): N 119.151 119.151 122.022 -2.871 RESID 390 (L): HA 3.809 3.809 4.168 -0.359 RESID 390 (L): CA 58.206 58.206 57.652 0.554 RESID 390 (L): CB 42.739 42.739 40.900 1.839 RESID 390 (L): H 7.873 7.873 8.028 -0.155 RESID 391 (A): N 117.955 117.955 121.337 -3.382 RESID 391 (A): HA 3.488 3.488 4.123 -0.635 RESID 391 (A): CA 55.101 55.101 55.185 -0.084 RESID 391 (A): CB 18.596 18.596 18.366 0.230 RESID 391 (A): H 8.126 8.126 8.276 -0.150 RESID 392 (M): N 115.175 115.175 119.279 -4.104 RESID 392 (M): HA 3.607 3.607 4.085 -0.478 RESID 392 (M): CA 60.013 60.013 59.447 0.566 RESID 392 (M): CB 33.087 33.087 32.714 0.373 RESID 392 (M): H 8.004 8.004 8.110 -0.106 RESID 393 (N): N 114.643 114.643 115.946 -1.303 RESID 393 (N): HA 4.147 4.147 4.451 -0.304 RESID 393 (N): CA 55.844 55.844 56.108 -0.264 RESID 393 (N): CB 38.108 38.108 38.714 -0.606 RESID 393 (N): H 8.059 8.059 8.158 -0.099 RESID 394 (H): N 113.378 113.378 116.885 -3.507 RESID 394 (H): HA 4.569 4.569 4.506 0.063 RESID 394 (H): CA 57.436 57.436 58.478 -1.042 RESID 394 (H): CB 31.380 31.380 30.572 0.808 RESID 394 (H): H 7.410 7.410 8.135 -0.725 RESID 395 (L): N 113.636 113.636 116.740 -3.104 RESID 395 (L): HA 4.311 4.311 4.337 -0.026 RESID 395 (L): CA 54.959 54.959 54.927 0.032 RESID 395 (L): CB 42.445 42.445 42.376 0.069 RESID 395 (L): H 7.928 7.928 8.082 -0.154 RESID 396 (N): N 114.468 114.468 119.800 -5.332 RESID 396 (N): HA 4.192 4.192 4.754 -0.562 RESID 396 (N): CA 56.494 56.494 54.591 1.903 RESID 396 (N): CB 39.606 39.606 39.175 0.430 RESID 396 (N): H 7.337 7.337 8.022 -0.685 RESID 397 (G): N 113.631 113.631 105.239 8.392 RESID 397 (G): CA 45.912 45.912 45.258 0.654 RESID 397 (G): H 8.691 8.691 7.645 1.046 RESID 398 (Q): N 116.743 116.743 118.841 -2.098 RESID 398 (Q): HA 4.304 4.304 4.273 0.031 RESID 398 (Q): CA 53.727 53.727 54.919 -1.192 RESID 398 (Q): CB 27.520 27.520 29.860 -2.340 RESID 398 (Q): H 7.289 7.289 7.991 -0.702 RESID 399 (K): N 118.871 118.871 119.671 -0.800 RESID 399 (K): HA 4.893 4.893 4.290 0.603 RESID 399 (K): CA 55.338 55.338 57.090 -1.752 RESID 399 (K): CB 34.045 34.045 31.352 2.693 RESID 399 (K): H 8.548 8.548 8.093 0.455 RESID 400 (M): N 121.680 121.680 114.551 7.129 RESID 400 (M): HA 4.283 4.283 4.436 -0.153 RESID 400 (M): CA 54.234 54.234 55.777 -1.543 RESID 400 (M): CB 34.079 34.079 31.565 2.514 RESID 400 (M): H 8.832 8.832 8.411 0.421 RESID 401 (Y): N 129.838 129.838 116.783 13.055 RESID 401 (Y): HA 4.367 4.367 4.622 -0.255 RESID 401 (Y): CA 58.517 58.517 59.513 -0.996 RESID 401 (Y): CB 36.199 36.199 41.181 -4.981 RESID 401 (Y): H 10.355 10.355 7.891 2.464 RESID 402 (G): N 102.206 102.206 107.241 -5.035 RESID 402 (G): CA 45.793 45.793 45.101 0.692 RESID 402 (G): H 9.111 9.111 8.063 1.048 RESID 403 (K): N 119.554 119.554 117.477 2.077 RESID 403 (K): HA 4.534 4.534 4.599 -0.065 RESID 403 (K): CA 53.944 53.944 54.996 -1.052 RESID 403 (K): CB 35.262 35.262 34.730 0.532 RESID 403 (K): H 7.511 7.511 7.586 -0.075 RESID 404 (I): N 120.369 120.369 122.027 -1.658 RESID 404 (I): HA 4.028 4.028 3.992 0.036 RESID 404 (I): CA 60.763 60.763 61.053 -0.290 RESID 404 (I): CB 36.887 36.887 37.269 -0.382 RESID 404 (I): H 8.337 8.337 8.901 -0.564 RESID 405 (I): N 125.586 125.586 120.433 5.153 RESID 405 (I): CB 39.713 39.713 36.799 2.914 RESID 405 (I): H 8.724 8.724 7.473 1.251 RESID 406 (R): N 121.668 121.668 124.195 -2.527 RESID 406 (R): HA 5.055 5.055 4.527 0.528 RESID 406 (R): CA 53.736 53.736 56.333 -2.597 RESID 406 (R): CB 31.596 31.596 31.184 0.412 RESID 406 (R): H 8.154 8.154 7.921 0.233 RESID 407 (V): N 124.189 124.189 124.958 -0.769 RESID 407 (V): HA 4.992 4.992 4.875 0.117 RESID 407 (V): CA 61.249 61.249 61.330 -0.081 RESID 407 (V): CB 34.454 34.454 36.260 -1.806 RESID 407 (V): H 8.915 8.915 8.052 0.863 RESID 408 (T): N 117.424 117.424 112.489 4.935 RESID 408 (T): HA 4.719 4.719 4.712 0.007 RESID 408 (T): CA 59.339 59.339 59.632 -0.293 RESID 408 (T): CB 71.919 71.919 71.906 0.013 RESID 408 (T): H 8.883 8.883 8.831 0.052 RESID 409 (L): N 120.939 120.939 122.517 -1.578 RESID 409 (L): HA 4.427 4.427 4.293 0.134 RESID 409 (L): CA 55.004 55.004 54.770 0.234 RESID 409 (L): CB 42.524 42.524 41.919 0.605 RESID 409 (L): H 8.268 8.268 8.579 -0.311 RESID 410 (S): N 118.432 118.432 120.082 -1.650 RESID 410 (S): HA 4.305 4.305 4.304 0.001 RESID 410 (S): CA 57.162 57.162 58.903 -1.741 RESID 410 (S): CB 64.100 64.100 63.702 0.398 RESID 410 (S): H 8.428 8.428 8.529 -0.101 RESID 414 (T): N 108.862 108.862 111.576 -2.714 RESID 414 (T): HA 4.136 4.136 4.160 -0.024 RESID 414 (T): CA 59.816 59.816 61.788 -1.972 RESID 414 (T): CB 70.800 70.800 69.180 1.620 RESID 414 (T): H 7.507 7.507 8.086 -0.579 RESID 415 (V): N 121.621 121.621 120.643 0.978 RESID 415 (V): HA 3.822 3.822 3.913 -0.091 RESID 415 (V): CA 61.506 61.506 62.663 -1.157 RESID 415 (V): CB 32.010 32.010 32.716 -0.706 RESID 415 (V): H 8.146 8.146 7.976 0.170 RESID 416 (Q): N 125.218 125.218 116.810 8.408 RESID 416 (Q): HA 4.094 4.094 4.299 -0.205 RESID 416 (Q): CA 55.773 55.773 55.528 0.245 RESID 416 (Q): CB 29.525 29.525 29.099 0.426 RESID 416 (Q): H 8.330 8.330 8.108 0.222 RESID 417 (L): N 123.766 123.766 120.357 3.409 RESID 417 (L): HA 4.438 4.438 4.148 0.290 RESID 417 (L): CA 52.059 52.059 55.061 -3.002 RESID 417 (L): CB 40.725 40.725 39.471 1.254 RESID 417 (L): H 8.331 8.331 8.205 0.126 RESID 418 (P): HA 4.320 4.320 4.312 0.008 RESID 418 (P): CA 62.898 62.898 63.826 -0.928 RESID 418 (P): CB 31.775 31.775 32.197 -0.422 RESID 419 (R): N 120.079 120.079 119.679 0.400 RESID 419 (R): HA 4.143 4.143 4.353 -0.210 RESID 419 (R): CA 56.001 56.001 54.915 1.086 RESID 419 (R): CB 30.528 30.528 30.735 -0.207 RESID 419 (R): H 8.312 8.312 7.873 0.439 RESID 420 (E): N 120.304 120.304 119.301 1.003 RESID 420 (E): HA 4.044 4.044 4.145 -0.101 RESID 420 (E): CA 57.510 57.510 58.334 -0.824 RESID 420 (E): CB 29.326 29.326 29.337 -0.011 RESID 420 (E): H 8.373 8.373 8.674 -0.301 RESID 421 (G): N 110.113 110.113 105.422 4.691 RESID 421 (G): CA 45.492 45.492 44.765 0.727 RESID 421 (G): H 8.435 8.435 8.092 0.343 RESID 422 (L): N 120.215 120.215 120.638 -0.423 RESID 422 (L): HA 4.328 4.328 5.045 -0.717 RESID 422 (L): CA 54.684 54.684 53.933 0.751 RESID 422 (L): CB 42.529 42.529 42.324 0.205 RESID 422 (L): H 7.790 7.790 7.980 -0.190 RESID 423 (D): N 119.671 119.671 119.036 0.635 RESID 423 (D): HA 4.522 4.522 4.297 0.225 RESID 423 (D): CA 53.814 53.814 55.545 -1.732 RESID 423 (D): CB 41.016 41.016 40.382 0.634 RESID 423 (D): H 8.245 8.245 8.509 -0.264 RESID 424 (D): N 120.793 120.793 114.630 6.163 RESID 424 (D): HA 4.445 4.445 4.332 0.113 RESID 424 (D): CA 54.392 54.392 55.208 -0.816 RESID 424 (D): CB 40.887 40.887 40.462 0.424 RESID 424 (D): H 8.216 8.216 8.391 -0.175 RESID 425 (Q): N 117.191 117.191 116.793 0.398 RESID 425 (Q): HA 4.105 4.105 4.555 -0.450 RESID 425 (Q): CA 56.115 56.115 56.462 -0.347 RESID 425 (Q): CB 27.199 27.199 31.505 -4.306 RESID 425 (Q): H 8.380 8.380 8.225 0.155 RESID 426 (G): N 106.974 106.974 108.472 -1.498 RESID 426 (G): CA 45.359 45.359 45.522 -0.163 RESID 426 (G): H 8.240 8.240 8.311 -0.071 RESID 427 (L): N 119.079 119.079 119.799 -0.720 RESID 427 (L): HA 4.296 4.296 4.401 -0.105 RESID 427 (L): CA 55.145 55.145 55.433 -0.288 RESID 427 (L): CB 42.185 42.185 40.208 1.977 RESID 427 (L): H 7.842 7.842 8.063 -0.221 RESID 428 (T): N 114.326 114.326 109.146 5.180 RESID 428 (T): HA 5.180 5.180 4.476 0.704 RESID 428 (T): CA 60.733 60.733 60.607 0.126 RESID 428 (T): CB 69.920 69.920 70.757 -0.837 RESID 428 (T): H 8.031 8.031 7.416 0.615 RESID 429 (K): N 122.898 122.898 121.677 1.221 RESID 429 (K): HA 4.257 4.257 4.349 -0.092 RESID 429 (K): CA 54.434 54.434 55.749 -1.315 RESID 429 (K): CB 36.499 36.499 33.689 2.810 RESID 429 (K): H 8.787 8.787 8.770 0.017 RESID 430 (D): N 123.273 123.273 124.785 -1.512 RESID 430 (D): HA 4.745 4.745 4.613 0.132 RESID 430 (D): CA 53.195 53.195 52.708 0.487 RESID 430 (D): CB 43.175 43.175 39.854 3.321 RESID 430 (D): H 8.327 8.327 8.449 -0.122 RESID 431 (F): N 123.916 123.916 119.413 4.503 RESID 431 (F): HA 4.518 4.518 4.471 0.047 RESID 431 (F): CA 57.200 57.200 56.026 1.174 RESID 431 (F): CB 40.944 40.944 36.587 4.357 RESID 431 (F): H 8.723 8.723 8.037 0.686 RESID 432 (G): N 108.085 108.085 108.649 -0.564 RESID 432 (G): CA 47.309 47.309 46.600 0.709 RESID 432 (G): H 8.741 8.741 8.690 0.051 RESID 433 (N): N 117.492 117.492 118.208 -0.716 RESID 433 (N): HA 4.772 4.772 4.528 0.244 RESID 433 (N): CA 53.187 53.187 53.333 -0.146 RESID 433 (N): CB 38.024 38.024 37.661 0.363 RESID 433 (N): H 8.907 8.907 7.809 1.098 RESID 434 (S): N 113.570 113.570 114.546 -0.976 RESID 434 (S): HA 4.336 4.336 4.525 -0.189 RESID 434 (S): CA 56.275 56.275 59.128 -2.853 RESID 434 (S): CB 63.723 63.723 61.823 1.900 RESID 434 (S): H 7.217 7.217 8.102 -0.885 RESID 435 (P): HA 4.505 4.505 4.412 0.093 RESID 435 (P): CA 63.360 63.360 64.045 -0.685 RESID 436 (L): N 116.190 116.190 110.740 5.450 RESID 436 (L): HA 4.223 4.223 5.317 -1.094 RESID 436 (L): CA 54.521 54.521 53.849 0.673 RESID 436 (L): CB 41.964 41.964 41.736 0.228 RESID 436 (L): H 8.180 8.180 7.778 0.402 RESID 437 (H): N 120.084 120.084 115.750 4.334 RESID 437 (H): HA 4.408 4.408 5.136 -0.728 RESID 437 (H): CA 56.135 56.135 55.543 0.592 RESID 437 (H): CB 31.500 31.500 32.749 -1.249 RESID 437 (H): H 7.079 7.079 7.454 -0.375 RESID 438 (R): N 123.100 123.100 117.300 5.800 RESID 438 (R): H 9.419 9.419 8.664 0.755 RESID 439 (F): N 118.182 118.182 122.777 -4.595 RESID 439 (F): HA 4.327 4.327 4.497 -0.170 RESID 439 (F): CA 58.654 58.654 59.582 -0.928 RESID 439 (F): CB 37.270 37.270 40.122 -2.852 RESID 439 (F): H 9.546 9.546 8.233 1.313 RESID 443 (G): N 108.659 108.659 105.017 3.642 RESID 443 (G): CA 44.948 44.948 44.392 0.556 RESID 443 (G): H 8.487 8.487 7.619 0.868 RESID 449 (N): N 117.354 117.354 116.832 0.522 RESID 449 (N): H 7.701 7.701 8.017 -0.316 RESID 450 (I): N 119.490 119.490 113.602 5.888 RESID 450 (I): HA 3.925 3.925 3.263 0.662 RESID 450 (I): CA 60.361 60.361 62.387 -2.026 RESID 450 (I): CB 37.986 37.986 37.607 0.379 RESID 450 (I): H 7.248 7.248 7.796 -0.548 RESID 451 (F): N 124.548 124.548 118.956 5.592 RESID 451 (F): CB 40.010 40.010 41.266 -1.256 RESID 451 (F): H 7.718 7.718 8.010 -0.292 RESID 453 (P): HA 1.450 1.450 2.224 -0.774 RESID 453 (P): CA 62.380 62.380 61.708 0.672 RESID 454 (S): N 116.618 116.618 116.677 -0.059 RESID 454 (S): HA 4.415 4.415 4.495 -0.080 RESID 454 (S): CA 55.657 55.657 57.658 -2.001 RESID 454 (S): CB 65.778 65.778 65.648 0.130 RESID 454 (S): H 6.517 6.517 7.458 -0.941 RESID 455 (A): N 119.555 119.555 122.979 -3.424 RESID 455 (A): HA 4.016 4.016 4.402 -0.386 RESID 455 (A): CA 53.527 53.527 53.699 -0.172 RESID 455 (A): CB 18.032 18.032 19.503 -1.471 RESID 455 (A): H 8.333 8.333 8.646 -0.313 RESID 456 (T): N 111.646 111.646 114.231 -2.585 RESID 456 (T): HA 4.432 4.432 4.987 -0.555 RESID 456 (T): CA 62.792 62.792 62.446 0.346 RESID 456 (T): CB 68.470 68.470 70.886 -2.416 RESID 456 (T): H 8.004 8.004 7.524 0.480 RESID 457 (L): N 126.262 126.262 124.336 1.926 RESID 457 (L): HA 4.840 4.840 4.588 0.252 RESID 457 (L): CA 52.152 52.152 54.142 -1.990 RESID 457 (L): CB 44.472 44.472 43.036 1.436 RESID 457 (L): H 9.281 9.281 9.268 0.013 RESID 458 (H): N 120.612 120.612 124.338 -3.726 RESID 458 (H): HA 4.827 4.827 4.737 0.090 RESID 458 (H): CA 55.127 55.127 57.097 -1.970 RESID 458 (H): CB 33.200 33.200 32.516 0.684 RESID 458 (H): H 8.883 8.883 9.001 -0.118 RESID 459 (L): N 128.382 128.382 118.202 10.180 RESID 459 (L): HA 5.262 5.262 4.802 0.460 RESID 459 (L): CA 53.173 53.173 54.042 -0.869 RESID 459 (L): CB 43.880 43.880 45.127 -1.247 RESID 459 (L): H 9.093 9.093 8.458 0.635 RESID 460 (S): N 112.154 112.154 116.274 -4.120 RESID 460 (S): HA 5.261 5.261 4.639 0.622 RESID 460 (S): CA 57.334 57.334 57.819 -0.485 RESID 460 (S): CB 65.964 65.964 63.889 2.075 RESID 460 (S): H 8.927 8.927 8.592 0.335 RESID 461 (N): N 116.860 116.860 119.951 -3.091 RESID 461 (N): HA 4.381 4.381 4.562 -0.181 RESID 461 (N): CA 53.424 53.424 53.512 -0.088 RESID 461 (N): CB 38.181 38.181 39.213 -1.032 RESID 461 (N): H 8.408 8.408 8.240 0.168 RESID 462 (I): N 117.706 117.706 121.825 -4.119 RESID 462 (I): HA 4.340 4.340 4.465 -0.125 RESID 462 (I): CA 58.677 58.677 57.713 0.964 RESID 462 (I): CB 38.264 38.264 39.933 -1.669 RESID 462 (I): H 7.856 7.856 8.042 -0.186 RESID 464 (P): HA 4.228 4.228 4.395 -0.167 RESID 464 (P): CA 64.305 64.305 64.216 0.089 RESID 464 (P): CB 31.721 31.721 32.201 -0.480 RESID 465 (S): N 108.155 108.155 113.828 -5.673 RESID 465 (S): HA 4.122 4.122 4.365 -0.243 RESID 465 (S): CA 58.395 58.395 58.449 -0.054 RESID 465 (S): CB 62.901 62.901 63.448 -0.547 RESID 465 (S): H 7.342 7.342 7.740 -0.398 RESID 466 (V): N 122.606 122.606 120.113 2.493 RESID 466 (V): HA 4.004 4.004 4.084 -0.080 RESID 466 (V): CA 62.816 62.816 61.946 0.870 RESID 466 (V): CB 32.613 32.613 34.295 -1.682 RESID 466 (V): H 7.291 7.291 7.147 0.144 RESID 467 (A): N 128.651 128.651 128.781 -0.130 RESID 467 (A): HA 4.765 4.765 4.585 0.180 RESID 467 (A): CA 49.998 49.998 51.072 -1.074 RESID 467 (A): CB 21.435 21.435 20.909 0.526 RESID 467 (A): H 8.832 8.832 7.779 1.053 RESID 468 (E): N 121.861 121.861 119.294 2.567 RESID 468 (E): HA 2.942 2.942 3.721 -0.779 RESID 468 (E): CA 59.835 59.835 59.337 0.498 RESID 468 (E): CB 28.137 28.137 29.148 -1.011 RESID 468 (E): H 9.085 9.085 8.801 0.284 RESID 469 (E): N 115.238 115.238 115.918 -0.680 RESID 469 (E): HA 3.636 3.636 4.122 -0.486 RESID 469 (E): CA 59.975 59.975 58.117 1.858 RESID 469 (E): CB 28.975 28.975 28.968 0.007 RESID 469 (E): H 9.127 9.127 8.551 0.576 RESID 470 (D): N 116.539 116.539 117.763 -1.224 RESID 470 (D): HA 4.279 4.279 4.778 -0.499 RESID 470 (D): CA 57.178 57.178 55.358 1.819 RESID 470 (D): CB 41.111 41.111 44.035 -2.924 RESID 470 (D): H 6.845 6.845 7.787 -0.942 RESID 471 (L): N 118.706 118.706 122.375 -3.669 RESID 471 (L): HA 3.995 3.995 3.927 0.068 RESID 471 (L): CA 57.592 57.592 57.708 -0.116 RESID 471 (L): H 7.174 7.174 8.670 -1.496 RESID 472 (R): N 117.480 117.480 117.819 -0.339 RESID 472 (R): HA 3.602 3.602 4.423 -0.821 RESID 472 (R): CA 61.081 61.081 59.420 1.661 RESID 472 (R): CB 29.813 29.813 28.734 1.079 RESID 472 (R): H 8.427 8.427 8.186 0.241 RESID 473 (T): N 114.788 114.788 116.097 -1.309 RESID 473 (T): HA 3.762 3.762 4.033 -0.271 RESID 473 (T): CA 66.512 66.512 65.184 1.328 RESID 473 (T): CB 68.939 68.939 68.662 0.277 RESID 473 (T): H 7.781 7.781 7.578 0.203 RESID 474 (L): N 120.563 120.563 121.504 -0.941 RESID 474 (L): HA 3.768 3.768 4.052 -0.284 RESID 474 (L): CA 58.275 58.275 58.326 -0.051 RESID 474 (L): CB 42.664 42.664 41.681 0.983 RESID 474 (L): H 7.467 7.467 7.730 -0.263 RESID 475 (F): N 114.134 114.134 117.942 -3.808 RESID 475 (F): HA 3.770 3.770 4.445 -0.675 RESID 475 (F): CA 61.618 61.618 58.808 2.810 RESID 475 (F): CB 38.122 38.122 38.073 0.049 RESID 475 (F): H 7.983 7.983 8.607 -0.624 RESID 476 (A): N 125.602 125.602 120.000 5.602 RESID 476 (A): HA 4.301 4.301 3.496 0.805 RESID 476 (A): CA 54.154 54.154 52.700 1.454 RESID 476 (A): CB 18.030 18.030 18.392 -0.362 RESID 476 (A): H 8.591 8.591 7.608 0.983 RESID 477 (N): N 115.515 115.515 113.547 1.968 RESID 477 (N): HA 4.533 4.533 4.737 -0.204 RESID 477 (N): CA 54.536 54.536 53.503 1.033 RESID 477 (N): CB 37.899 37.899 39.713 -1.814 RESID 477 (N): H 7.942 7.942 7.646 0.296 RESID 478 (T): N 107.903 107.903 112.379 -4.476 RESID 478 (T): HA 4.315 4.315 4.378 -0.063 RESID 478 (T): CA 63.079 63.079 64.474 -1.395 RESID 478 (T): CB 71.023 71.023 69.797 1.226 RESID 478 (T): H 7.250 7.250 7.372 -0.122 RESID 479 (G): N 107.479 107.479 108.916 -1.437 RESID 479 (G): CA 44.851 44.851 44.948 -0.097 RESID 479 (G): H 7.945 7.945 7.821 0.124 RESID 480 (G): N 105.949 105.949 108.990 -3.041 RESID 480 (G): CA 43.583 43.583 44.319 -0.736 RESID 480 (G): H 6.830 6.830 7.706 -0.876 RESID 481 (T): N 115.776 115.776 113.074 2.702 RESID 481 (T): HA 4.343 4.343 4.802 -0.459 RESID 481 (T): CA 62.206 62.206 62.789 -0.583 RESID 481 (T): CB 70.754 70.754 69.092 1.662 RESID 481 (T): H 9.195 9.195 8.311 0.884 RESID 482 (V): N 124.673 124.673 121.809 2.864 RESID 482 (V): HA 4.118 4.118 4.272 -0.154 RESID 482 (V): CA 62.500 62.500 62.070 0.430 RESID 482 (V): CB 30.909 30.909 33.795 -2.886 RESID 482 (V): H 8.598 8.598 7.625 0.973 RESID 483 (K): N 127.687 127.687 119.589 8.098 RESID 483 (K): HA 4.153 4.153 3.891 0.262 RESID 483 (K): CA 55.958 55.958 57.161 -1.203 RESID 483 (K): CB 33.242 33.242 29.984 3.258 RESID 483 (K): H 9.126 9.126 7.971 1.155 RESID 484 (A): N 117.315 117.315 121.486 -4.171 RESID 484 (A): HA 4.422 4.422 4.139 0.283 RESID 484 (A): CA 52.026 52.026 52.860 -0.834 RESID 484 (A): CB 22.169 22.169 19.611 2.558 RESID 484 (A): H 7.659 7.659 7.544 0.115 RESID 485 (F): N 120.002 120.002 124.037 -4.035 RESID 485 (F): HA 4.735 4.735 5.488 -0.753 RESID 485 (F): CA 57.371 57.371 55.715 1.656 RESID 485 (F): CB 43.341 43.341 41.750 1.591 RESID 485 (F): H 8.343 8.343 8.299 0.044 RESID 486 (K): N 126.958 126.958 127.661 -0.703 RESID 486 (K): HA 4.146 4.146 4.407 -0.261 RESID 486 (K): CA 56.021 56.021 55.076 0.945 RESID 486 (K): CB 36.627 36.627 35.649 0.978 RESID 486 (K): H 7.970 7.970 8.609 -0.639 RESID 487 (F): N 125.035 125.035 120.331 4.704 RESID 487 (F): HA 4.473 4.473 5.046 -0.573 RESID 487 (F): CA 59.255 59.255 54.734 4.521 RESID 487 (F): CB 40.457 40.457 40.643 -0.186 RESID 487 (F): H 8.775 8.775 7.731 1.044 RESID 492 (K): N 114.927 114.927 118.069 -3.142 RESID 492 (K): CB 32.956 32.956 32.363 0.593 RESID 492 (K): H 8.096 8.096 8.266 -0.170 RESID 493 (M): N 112.539 112.539 113.992 -1.453 RESID 493 (M): HA 5.230 5.230 4.670 0.560 RESID 493 (M): CA 53.413 53.413 54.135 -0.722 RESID 493 (M): CB 32.195 32.195 36.722 -4.527 RESID 493 (M): H 7.738 7.738 7.368 0.370 RESID 494 (A): N 119.907 119.907 120.162 -0.255 RESID 494 (A): CB 24.557 24.557 22.504 2.053 RESID 494 (A): H 8.758 8.758 8.450 0.308 RESID 495 (L): N 118.547 118.547 116.460 2.087 RESID 495 (L): HA 4.430 4.430 5.256 -0.826 RESID 495 (L): CA 55.205 55.205 53.933 1.272 RESID 495 (L): CB 45.542 45.542 45.597 -0.055 RESID 495 (L): H 8.263 8.263 8.352 -0.089 RESID 496 (L): N 120.496 120.496 120.300 0.196 RESID 496 (L): HA 5.089 5.089 5.468 -0.379 RESID 496 (L): CA 52.949 52.949 53.801 -0.852 RESID 496 (L): CB 45.607 45.607 46.136 -0.529 RESID 496 (L): H 8.391 8.391 8.961 -0.570 RESID 497 (Q): N 127.280 127.280 120.552 6.728 RESID 497 (Q): HA 5.087 5.087 5.030 0.057 RESID 497 (Q): CA 54.147 54.147 54.529 -0.383 RESID 497 (Q): CB 32.584 32.584 31.857 0.727 RESID 497 (Q): H 8.728 8.728 8.412 0.316 RESID 498 (M): N 124.717 124.717 124.012 0.705 RESID 498 (M): HA 5.665 5.665 4.625 1.040 RESID 498 (M): CA 52.930 52.930 54.269 -1.339 RESID 498 (M): CB 31.133 31.133 34.178 -3.045 RESID 498 (M): H 8.678 8.678 8.489 0.189 RESID 499 (A): N 118.759 118.759 125.026 -6.267 RESID 499 (A): HA 3.912 3.912 4.268 -0.356 RESID 499 (A): CA 55.801 55.801 53.908 1.893 RESID 499 (A): CB 19.594 19.594 19.142 0.452 RESID 499 (A): H 8.139 8.139 8.649 -0.510 RESID 500 (T): N 99.768 99.768 108.885 -9.117 RESID 500 (T): HA 4.722 4.722 4.486 0.236 RESID 500 (T): CA 58.087 58.087 60.346 -2.259 RESID 500 (T): H 6.939 6.939 7.155 -0.216 RESID 501 (V): N 121.001 121.001 124.205 -3.204 RESID 501 (V): HA 3.372 3.372 4.016 -0.644 RESID 501 (V): CA 66.115 66.115 65.472 0.643 RESID 501 (V): CB 31.556 31.556 32.085 -0.529 RESID 501 (V): H 8.712 8.712 8.682 0.030 RESID 502 (E): N 118.994 118.994 120.271 -1.277 RESID 502 (E): HA 3.891 3.891 4.157 -0.266 RESID 502 (E): CA 61.141 61.141 59.848 1.293 RESID 502 (E): CB 29.023 29.023 29.154 -0.130 RESID 502 (E): H 8.602 8.602 7.923 0.679 RESID 503 (E): N 118.481 118.481 118.114 0.367 RESID 503 (E): HA 3.936 3.936 4.227 -0.291 RESID 503 (E): CA 58.747 58.747 58.741 0.006 RESID 503 (E): CB 28.055 28.055 28.720 -0.665 RESID 503 (E): H 7.921 7.921 8.747 -0.826 RESID 504 (A): N 124.527 124.527 124.378 0.149 RESID 504 (A): HA 4.186 4.186 4.174 0.012 RESID 504 (A): CA 55.880 55.880 55.569 0.311 RESID 504 (A): CB 19.569 19.569 18.548 1.021 RESID 504 (A): H 7.828 7.828 8.253 -0.425 RESID 505 (I): N 117.570 117.570 120.040 -2.470 RESID 505 (I): HA 3.593 3.593 4.004 -0.411 RESID 505 (I): CA 66.680 66.680 65.050 1.630 RESID 505 (I): CB 38.715 38.715 38.122 0.593 RESID 505 (I): H 8.648 8.648 8.606 0.042 RESID 506 (Q): N 115.758 115.758 119.748 -3.990 RESID 506 (Q): HA 3.696 3.696 4.170 -0.474 RESID 506 (Q): CA 58.302 58.302 58.518 -0.216 RESID 506 (Q): CB 28.270 28.270 27.818 0.452 RESID 506 (Q): H 7.389 7.389 8.367 -0.978 RESID 507 (A): N 117.991 117.991 123.849 -5.858 RESID 507 (A): HA 3.925 3.925 4.144 -0.219 RESID 507 (A): CA 55.336 55.336 55.460 -0.124 RESID 507 (A): CB 18.673 18.673 18.704 -0.031 RESID 507 (A): H 8.046 8.046 8.376 -0.330 RESID 508 (L): N 119.278 119.278 117.613 1.665 RESID 508 (L): HA 3.592 3.592 4.152 -0.560 RESID 508 (L): CA 60.597 60.597 57.617 2.979 RESID 508 (L): CB 42.028 42.028 40.582 1.446 RESID 508 (L): H 8.303 8.303 8.390 -0.087 RESID 509 (I): N 116.682 116.682 121.543 -4.861 RESID 509 (I): HA 3.397 3.397 3.703 -0.306 RESID 509 (I): CA 66.254 66.254 66.179 0.075 RESID 509 (I): CB 38.282 38.282 37.891 0.391 RESID 509 (I): H 7.923 7.923 8.138 -0.215 RESID 510 (D): N 116.726 116.726 120.002 -3.276 RESID 510 (D): HA 4.517 4.517 4.523 -0.006 RESID 510 (D): CA 57.409 57.409 56.892 0.517 RESID 510 (D): CB 41.673 41.673 41.543 0.130 RESID 510 (D): H 7.985 7.985 8.274 -0.289 RESID 511 (L): N 115.930 115.930 117.473 -1.543 RESID 511 (L): HA 4.516 4.516 4.665 -0.149 RESID 511 (L): CA 54.594 54.594 54.472 0.122 RESID 511 (L): CB 42.305 42.305 42.008 0.297 RESID 511 (L): H 8.486 8.486 8.078 0.408 RESID 512 (H): N 120.091 120.091 120.301 -0.210 RESID 512 (H): HA 4.333 4.333 4.008 0.325 RESID 512 (H): CA 60.213 60.213 59.601 0.612 RESID 512 (H): CB 30.717 30.717 29.956 0.761 RESID 512 (H): H 8.426 8.426 7.814 0.612 RESID 513 (N): N 123.067 123.067 113.738 9.329 RESID 513 (N): HA 4.058 4.058 4.666 -0.608 RESID 513 (N): CA 55.184 55.184 52.730 2.454 RESID 513 (N): CB 39.154 39.154 39.130 0.024 RESID 513 (N): H 8.513 8.513 7.985 0.528 RESID 514 (Y): N 122.626 122.626 122.304 0.322 RESID 514 (Y): HA 3.901 3.901 4.643 -0.742 RESID 514 (Y): CA 60.423 60.423 56.566 3.857 RESID 514 (Y): CB 40.096 40.096 38.077 2.019 RESID 514 (Y): H 8.179 8.179 7.524 0.655 RESID 515 (N): N 124.311 124.311 119.344 4.967 RESID 515 (N): HA 3.976 3.976 4.748 -0.772 RESID 515 (N): CA 53.133 53.133 53.229 -0.096 RESID 515 (N): CB 36.664 36.664 40.435 -3.771 RESID 515 (N): H 7.942 7.942 8.469 -0.527 RESID 516 (L): N 126.151 126.151 118.973 7.178 RESID 516 (L): HA 4.292 4.292 4.231 0.061 RESID 516 (L): CA 54.941 54.941 55.428 -0.487 RESID 516 (L): CB 42.681 42.681 38.946 3.735 RESID 516 (L): H 8.227 8.227 8.371 -0.144 RESID 517 (G): N 106.864 106.864 104.488 2.376 RESID 517 (G): CA 44.123 44.123 44.316 -0.193 RESID 517 (G): H 7.724 7.724 7.281 0.443 RESID 518 (E): N 116.706 116.706 118.672 -1.966 RESID 518 (E): HA 3.790 3.790 3.984 -0.194 RESID 518 (E): CA 57.430 57.430 58.292 -0.862 RESID 518 (E): CB 27.806 27.806 29.097 -1.291 RESID 518 (E): H 8.788 8.788 8.834 -0.046 RESID 519 (N): N 112.693 112.693 112.581 0.112 RESID 519 (N): HA 4.070 4.070 4.784 -0.714 RESID 519 (N): CA 54.406 54.406 52.278 2.128 RESID 519 (N): CB 37.807 37.807 39.144 -1.337 RESID 519 (N): H 8.747 8.747 7.547 1.200 RESID 520 (H): N 117.678 117.678 117.626 0.052 RESID 520 (H): HA 4.512 4.512 4.300 0.212 RESID 520 (H): CA 55.764 55.764 57.865 -2.101 RESID 520 (H): CB 28.746 28.746 26.790 1.956 RESID 520 (H): H 7.777 7.777 7.461 0.316 RESID 521 (H): N 120.985 120.985 113.641 7.344 RESID 521 (H): HA 4.838 4.838 4.125 0.713 RESID 521 (H): CA 54.557 54.557 56.417 -1.861 RESID 521 (H): CB 28.853 28.853 28.546 0.307 RESID 521 (H): H 8.348 8.348 8.345 0.003 RESID 522 (L): HA 4.215 4.215 4.114 0.101 RESID 522 (L): CA 55.175 55.175 57.815 -2.640 RESID 522 (L): CB 43.513 43.513 42.688 0.826 RESID 523 (R): N 125.142 125.142 110.662 14.480 RESID 523 (R): HA 5.185 5.185 4.632 0.553 RESID 523 (R): CA 54.569 54.569 54.817 -0.248 RESID 523 (R): CB 31.066 31.066 32.553 -1.487 RESID 523 (R): H 8.390 8.390 7.843 0.547 RESID 524 (V): N 126.763 126.763 118.921 7.842 RESID 524 (V): HA 4.959 4.959 5.126 -0.167 RESID 524 (V): CA 61.518 61.518 60.659 0.859 RESID 524 (V): CB 34.226 34.226 34.834 -0.608 RESID 524 (V): H 10.635 10.635 8.109 2.526 RESID 525 (S): N 121.217 121.217 116.961 4.256 RESID 525 (S): HA 4.280 4.280 4.300 -0.019 RESID 525 (S): CA 56.945 56.945 56.588 0.357 RESID 525 (S): CB 65.588 65.588 64.960 0.628 RESID 525 (S): H 8.981 8.981 9.041 -0.060 RESID 526 (F): N 118.805 118.805 119.782 -0.977 RESID 526 (F): HA 4.909 4.909 4.932 -0.023 RESID 526 (F): CA 58.345 58.345 59.288 -0.943 RESID 526 (F): CB 39.681 39.681 39.709 -0.028 RESID 526 (F): H 7.861 7.861 8.260 -0.399 RESID 527 (S): N 111.583 111.583 115.283 -3.700 RESID 527 (S): HA 4.308 4.308 4.740 -0.432 RESID 527 (S): CA 56.622 56.622 56.672 -0.049 RESID 527 (S): CB 64.804 64.804 65.235 -0.431 RESID 527 (S): H 8.308 8.308 8.373 -0.065 RESID 528 (K): N 125.762 125.762 122.634 3.128 RESID 528 (K): HA 3.935 3.935 4.280 -0.345 RESID 528 (K): CA 56.234 56.234 57.397 -1.163 RESID 528 (K): CB 32.598 32.598 32.512 0.086 RESID 528 (K): H 7.676 7.676 8.547 -0.871 RESID 529 (S): N 115.630 115.630 115.756 -0.126 RESID 529 (S): HA 4.356 4.356 4.499 -0.143 RESID 529 (S): CA 58.359 58.359 59.197 -0.838 RESID 529 (S): CB 64.509 64.509 63.816 0.693 RESID 529 (S): H 8.056 8.056 7.777 0.279 RESID 530 (T): N 113.182 113.182 111.051 2.131 RESID 530 (T): HA 4.338 4.338 4.760 -0.422 RESID 530 (T): CA 60.579 60.579 61.000 -0.421 RESID 530 (T): CB 70.753 70.753 71.446 -0.693 RESID 530 (T): H 7.895 7.895 8.142 -0.247 N HA C CA CB H RESID 333 (S): 1.913 0.129 ----- -3.350 0.617 -0.342 RESID 334 (A): 4.844 -0.290 ----- 0.334 -0.978 0.474 RESID 335 (G): -0.252 ----- ----- -0.042 ----- 0.289 RESID 336 (G): -1.322 ----- ----- 0.133 ----- 0.422 RESID 337 (N): -5.797 -0.031 ----- 0.561 -2.785 -0.657 RESID 338 (T): -4.703 -0.256 ----- -1.222 1.631 -0.700 RESID 339 (V): 9.759 ----- ----- ----- -3.078 0.992 RESID 340 (L): 3.015 0.060 ----- -1.598 -0.980 0.265 RESID 341 (L): -5.299 0.257 ----- 0.277 -1.365 0.207 RESID 342 (V): 10.173 0.181 ----- -0.237 -1.785 0.787 RESID 343 (S): 2.289 0.351 ----- 1.554 1.146 0.566 RESID 344 (N): -2.568 -0.038 ----- 0.561 1.366 -0.527 RESID 345 (L): -4.998 -0.176 ----- -0.735 -0.080 1.032 RESID 346 (N): -0.473 -0.300 ----- -0.730 -0.534 -0.012 RESID 347 (E): 9.342 -0.069 ----- 1.262 1.503 0.345 RESID 348 (E): -0.154 -0.237 ----- 1.065 -0.881 -0.923 RESID 349 (M): -1.049 -0.193 ----- -1.695 -0.637 -1.132 RESID 350 (V): -6.490 -0.246 ----- 1.098 2.803 -0.036 RESID 351 (T): -5.203 0.359 ----- -4.631 ----- -0.802 RESID 352 (P): ----- -0.427 ----- 4.509 ----- ----- RESID 353 (Q): -3.662 -0.211 ----- -0.017 0.109 -0.548 RESID 354 (S): 0.009 -0.004 ----- -0.830 0.207 -0.214 RESID 355 (L): -0.688 0.014 ----- -0.447 0.506 -0.300 RESID 356 (F): -0.508 -0.625 ----- 0.355 -0.911 0.629 RESID 357 (T): -0.672 -0.028 ----- 1.076 0.229 -0.189 RESID 358 (L): -4.979 0.115 ----- 0.027 1.200 -0.022 RESID 359 (F): -0.313 -0.477 ----- 1.517 -0.941 0.398 RESID 360 (G): 0.392 ----- ----- -0.389 ----- -0.324 RESID 361 (V): -1.960 -0.789 ----- 1.268 -0.133 -0.613 RESID 362 (Y): -6.091 -0.119 ----- 0.143 2.511 -0.915 RESID 363 (G): -0.995 ----- ----- -0.113 ----- 0.436 RESID 364 (D): -2.187 -0.381 ----- -2.288 ----- -0.474 RESID 366 (Q): -2.186 -0.004 ----- -2.602 -0.474 0.940 RESID 367 (R): -1.793 0.828 ----- -0.360 2.059 -0.595 RESID 368 (V): 0.606 0.063 ----- 0.260 0.619 0.081 RESID 369 (K): 4.870 0.033 ----- -0.761 ----- 0.197 RESID 370 (I): 6.502 -0.263 ----- 2.392 -4.345 -0.022 RESID 371 (L): 1.441 -0.672 ----- 1.220 ----- -0.682 RESID 376 (D): -7.653 0.075 ----- -3.310 1.831 -0.183 RESID 377 (S): 2.598 0.623 ----- 0.609 0.733 0.476 RESID 378 (A): -0.554 0.433 ----- -1.345 2.709 0.396 RESID 379 (L): -1.399 0.229 ----- -2.044 -2.441 0.492 RESID 380 (I): -3.490 -0.108 ----- 0.148 -1.652 -0.156 RESID 381 (Q): 6.972 0.186 ----- -0.701 -0.712 -0.228 RESID 382 (M): 2.927 0.235 ----- -1.564 -4.093 0.256 RESID 383 (A): -2.368 -0.607 ----- 3.857 0.037 -1.228 RESID 384 (D): -10.369 0.173 ----- -1.832 2.929 -0.953 RESID 385 (G): -1.053 ----- ----- -0.089 ----- -0.036 RESID 386 (N): 6.923 -0.350 ----- 2.344 -1.975 0.064 RESID 387 (Q): 2.111 -0.650 ----- 1.888 ----- 0.256 RESID 388 (S): -6.232 -0.354 ----- 0.200 -1.492 -1.094 RESID 389 (Q): -1.013 -0.575 ----- 1.034 0.435 -1.402 RESID 390 (L): -2.871 -0.359 ----- 0.554 1.839 -0.155 RESID 391 (A): -3.382 -0.635 ----- -0.084 0.230 -0.150 RESID 392 (M): -4.104 -0.478 ----- 0.566 0.373 -0.106 RESID 393 (N): -1.303 -0.304 ----- -0.264 -0.606 -0.099 RESID 394 (H): -3.507 0.063 ----- -1.042 0.808 -0.725 RESID 395 (L): -3.104 -0.026 ----- 0.032 0.069 -0.154 RESID 396 (N): -5.332 -0.562 ----- 1.903 0.430 -0.685 RESID 397 (G): 8.392 ----- ----- 0.654 ----- 1.046 RESID 398 (Q): -2.098 0.031 ----- -1.192 -2.340 -0.702 RESID 399 (K): -0.800 0.603 ----- -1.752 2.693 0.455 RESID 400 (M): 7.129 -0.153 ----- -1.543 2.514 0.421 RESID 401 (Y): 13.055 -0.255 ----- -0.996 -4.981 2.464 RESID 402 (G): -5.035 ----- ----- 0.692 ----- 1.048 RESID 403 (K): 2.077 -0.065 ----- -1.052 0.532 -0.075 RESID 404 (I): -1.658 0.036 ----- -0.290 -0.382 -0.564 RESID 405 (I): 5.153 ----- ----- ----- 2.914 1.251 RESID 406 (R): -2.527 0.528 ----- -2.597 0.412 0.233 RESID 407 (V): -0.769 0.117 ----- -0.081 -1.806 0.863 RESID 408 (T): 4.935 0.007 ----- -0.293 0.013 0.052 RESID 409 (L): -1.578 0.134 ----- 0.234 0.605 -0.311 RESID 410 (S): -1.650 0.001 ----- -1.741 0.398 -0.101 RESID 414 (T): -2.714 -0.024 ----- -1.972 1.620 -0.579 RESID 415 (V): 0.978 -0.091 ----- -1.157 -0.706 0.170 RESID 416 (Q): 8.408 -0.205 ----- 0.245 0.426 0.222 RESID 417 (L): 3.409 0.290 ----- -3.002 1.254 0.126 RESID 418 (P): ----- 0.008 ----- -0.928 -0.422 ----- RESID 419 (R): 0.400 -0.210 ----- 1.086 -0.207 0.439 RESID 420 (E): 1.003 -0.101 ----- -0.824 -0.011 -0.301 RESID 421 (G): 4.691 ----- ----- 0.727 ----- 0.343 RESID 422 (L): -0.423 -0.717 ----- 0.751 0.205 -0.190 RESID 423 (D): 0.635 0.225 ----- -1.732 0.634 -0.264 RESID 424 (D): 6.163 0.113 ----- -0.816 0.424 -0.175 RESID 425 (Q): 0.398 -0.450 ----- -0.347 -4.306 0.155 RESID 426 (G): -1.498 ----- ----- -0.163 ----- -0.071 RESID 427 (L): -0.720 -0.105 ----- -0.288 1.977 -0.221 RESID 428 (T): 5.180 0.704 ----- 0.126 -0.837 0.615 RESID 429 (K): 1.221 -0.092 ----- -1.315 2.810 0.017 RESID 430 (D): -1.512 0.132 ----- 0.487 3.321 -0.122 RESID 431 (F): 4.503 0.047 ----- 1.174 4.357 0.686 RESID 432 (G): -0.564 ----- ----- 0.709 ----- 0.051 RESID 433 (N): -0.716 0.244 ----- -0.146 0.363 1.098 RESID 434 (S): -0.976 -0.189 ----- -2.853 1.900 -0.885 RESID 435 (P): ----- 0.093 ----- -0.685 ----- ----- RESID 436 (L): 5.450 -1.094 ----- 0.673 0.228 0.402 RESID 437 (H): 4.334 -0.728 ----- 0.592 -1.249 -0.375 RESID 438 (R): 5.800 ----- ----- ----- ----- 0.755 RESID 439 (F): -4.595 -0.170 ----- -0.928 -2.852 1.313 RESID 443 (G): 3.642 ----- ----- 0.556 ----- 0.868 RESID 449 (N): 0.522 ----- ----- ----- ----- -0.316 RESID 450 (I): 5.888 0.662 ----- -2.026 0.379 -0.548 RESID 451 (F): 5.592 ----- ----- ----- -1.256 -0.292 RESID 453 (P): ----- -0.774 ----- 0.672 ----- ----- RESID 454 (S): -0.059 -0.080 ----- -2.001 0.130 -0.941 RESID 455 (A): -3.424 -0.386 ----- -0.172 -1.471 -0.313 RESID 456 (T): -2.585 -0.555 ----- 0.346 -2.416 0.480 RESID 457 (L): 1.926 0.252 ----- -1.990 1.436 0.013 RESID 458 (H): -3.726 0.090 ----- -1.970 0.684 -0.118 RESID 459 (L): 10.180 0.460 ----- -0.869 -1.247 0.635 RESID 460 (S): -4.120 0.622 ----- -0.485 2.075 0.335 RESID 461 (N): -3.091 -0.181 ----- -0.088 -1.032 0.168 RESID 462 (I): -4.119 -0.125 ----- 0.964 -1.669 -0.186 RESID 464 (P): ----- -0.167 ----- 0.089 -0.480 ----- RESID 465 (S): -5.673 -0.243 ----- -0.054 -0.547 -0.398 RESID 466 (V): 2.493 -0.080 ----- 0.870 -1.682 0.144 RESID 467 (A): -0.130 0.180 ----- -1.074 0.526 1.053 RESID 468 (E): 2.567 -0.779 ----- 0.498 -1.011 0.284 RESID 469 (E): -0.680 -0.486 ----- 1.858 0.007 0.576 RESID 470 (D): -1.224 -0.499 ----- 1.819 -2.924 -0.942 RESID 471 (L): -3.669 0.068 ----- -0.116 ----- -1.496 RESID 472 (R): -0.339 -0.821 ----- 1.661 1.079 0.241 RESID 473 (T): -1.309 -0.271 ----- 1.328 0.277 0.203 RESID 474 (L): -0.941 -0.284 ----- -0.051 0.983 -0.263 RESID 475 (F): -3.808 -0.675 ----- 2.810 0.049 -0.624 RESID 476 (A): 5.602 0.805 ----- 1.454 -0.362 0.983 RESID 477 (N): 1.968 -0.204 ----- 1.033 -1.814 0.296 RESID 478 (T): -4.476 -0.063 ----- -1.395 1.226 -0.122 RESID 479 (G): -1.437 ----- ----- -0.097 ----- 0.124 RESID 480 (G): -3.041 ----- ----- -0.736 ----- -0.876 RESID 481 (T): 2.702 -0.459 ----- -0.583 1.662 0.884 RESID 482 (V): 2.864 -0.154 ----- 0.430 -2.886 0.973 RESID 483 (K): 8.098 0.262 ----- -1.203 3.258 1.155 RESID 484 (A): -4.171 0.283 ----- -0.834 2.558 0.115 RESID 485 (F): -4.035 -0.753 ----- 1.656 1.591 0.044 RESID 486 (K): -0.703 -0.261 ----- 0.945 0.978 -0.639 RESID 487 (F): 4.704 -0.573 ----- 4.521 -0.186 1.044 RESID 492 (K): -3.142 ----- ----- ----- 0.593 -0.170 RESID 493 (M): -1.453 0.560 ----- -0.722 -4.527 0.370 RESID 494 (A): -0.255 ----- ----- ----- 2.053 0.308 RESID 495 (L): 2.087 -0.826 ----- 1.272 -0.055 -0.089 RESID 496 (L): 0.196 -0.379 ----- -0.852 -0.529 -0.570 RESID 497 (Q): 6.728 0.057 ----- -0.383 0.727 0.316 RESID 498 (M): 0.705 1.040 ----- -1.339 -3.045 0.189 RESID 499 (A): -6.267 -0.356 ----- 1.893 0.452 -0.510 RESID 500 (T): -9.117 0.236 ----- -2.259 ----- -0.216 RESID 501 (V): -3.204 -0.644 ----- 0.643 -0.529 0.030 RESID 502 (E): -1.277 -0.266 ----- 1.293 -0.130 0.679 RESID 503 (E): 0.367 -0.291 ----- 0.006 -0.665 -0.826 RESID 504 (A): 0.149 0.012 ----- 0.311 1.021 -0.425 RESID 505 (I): -2.470 -0.411 ----- 1.630 0.593 0.042 RESID 506 (Q): -3.990 -0.474 ----- -0.216 0.452 -0.978 RESID 507 (A): -5.858 -0.219 ----- -0.124 -0.031 -0.330 RESID 508 (L): 1.665 -0.560 ----- 2.979 1.446 -0.087 RESID 509 (I): -4.861 -0.306 ----- 0.075 0.391 -0.215 RESID 510 (D): -3.276 -0.006 ----- 0.517 0.130 -0.289 RESID 511 (L): -1.543 -0.149 ----- 0.122 0.297 0.408 RESID 512 (H): -0.210 0.325 ----- 0.612 0.761 0.612 RESID 513 (N): 9.329 -0.608 ----- 2.454 0.024 0.528 RESID 514 (Y): 0.322 -0.742 ----- 3.857 2.019 0.655 RESID 515 (N): 4.967 -0.772 ----- -0.096 -3.771 -0.527 RESID 516 (L): 7.178 0.061 ----- -0.487 3.735 -0.144 RESID 517 (G): 2.376 ----- ----- -0.193 ----- 0.443 RESID 518 (E): -1.966 -0.194 ----- -0.862 -1.291 -0.046 RESID 519 (N): 0.112 -0.714 ----- 2.128 -1.337 1.200 RESID 520 (H): 0.052 0.212 ----- -2.101 1.956 0.316 RESID 521 (H): 7.344 0.713 ----- -1.861 0.307 0.003 RESID 522 (L): ----- 0.101 ----- -2.640 0.826 ----- RESID 523 (R): 14.480 0.553 ----- -0.248 -1.487 0.547 RESID 524 (V): 7.842 -0.167 ----- 0.859 -0.608 2.526 RESID 525 (S): 4.256 -0.019 ----- 0.357 0.628 -0.060 RESID 526 (F): -0.977 -0.023 ----- -0.943 -0.028 -0.399 RESID 527 (S): -3.700 -0.432 ----- -0.049 -0.431 -0.065 RESID 528 (K): 3.128 -0.345 ----- -1.163 0.086 -0.871 RESID 529 (S): -0.126 -0.143 ----- -0.838 0.693 0.279 RESID 530 (T): 2.131 -0.422 ----- -0.421 -0.693 -0.247 DATA CS_STAT_INFO N RMS: 4.327 ppm Count: 171 Average Difference: -0.259 +/- 4.332 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 184 Average Difference: 0.107 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.440 ppm Count: 170 Average Difference: 0.057 +/- 1.444 ppm DATA CS_STAT_INFO CB RMS: 1.693 ppm Count: 151 Average Difference: -0.009 +/- 1.699 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 171 Average Difference: -0.041 +/- 0.630 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 332 (V): N 118.436 118.436 114.806 3.630 RESID 332 (V): HA 4.090 4.090 4.468 -0.378 RESID 332 (V): CA 62.221 62.221 59.237 2.983 RESID 332 (V): CB 32.555 32.555 34.872 -2.317 RESID 332 (V): H 8.152 8.152 7.276 0.876 RESID 333 (S): N 118.633 118.633 116.391 2.242 RESID 333 (S): HA 4.393 4.393 4.468 -0.075 RESID 333 (S): CA 57.748 57.748 60.307 -2.559 RESID 333 (S): CB 63.948 63.948 62.754 1.194 RESID 333 (S): H 8.330 8.330 8.599 -0.269 RESID 334 (A): N 125.671 125.671 119.705 5.966 RESID 334 (A): HA 4.280 4.280 4.588 -0.308 RESID 334 (A): CA 52.671 52.671 52.600 0.071 RESID 334 (A): CB 19.334 19.334 20.298 -0.964 RESID 334 (A): H 8.302 8.302 7.863 0.439 RESID 335 (G): N 106.835 106.835 105.620 1.215 RESID 335 (G): CA 45.204 45.204 45.021 0.183 RESID 335 (G): H 8.216 8.216 8.177 0.039 RESID 336 (G): N 107.412 107.412 108.849 -1.437 RESID 336 (G): CA 45.221 45.221 45.200 0.021 RESID 336 (G): H 8.117 8.117 7.906 0.211 RESID 337 (N): N 116.088 116.088 118.644 -2.556 RESID 337 (N): HA 4.771 4.771 4.871 -0.100 RESID 337 (N): CA 53.610 53.610 52.721 0.889 RESID 337 (N): CB 37.748 37.748 39.974 -2.226 RESID 337 (N): H 8.468 8.468 9.259 -0.791 RESID 338 (T): N 107.842 107.842 109.784 -1.942 RESID 338 (T): HA 3.999 3.999 4.163 -0.164 RESID 338 (T): CA 62.393 62.393 63.542 -1.149 RESID 338 (T): CB 69.303 69.303 68.060 1.243 RESID 338 (T): H 8.064 8.064 7.785 0.279 RESID 339 (V): N 121.584 121.584 112.765 8.819 RESID 339 (V): CB 32.196 32.196 36.080 -3.884 RESID 339 (V): H 8.432 8.432 7.177 1.255 RESID 340 (L): N 127.153 127.153 123.773 3.380 RESID 340 (L): HA 4.776 4.776 4.704 0.072 RESID 340 (L): CA 52.754 52.754 54.463 -1.709 RESID 340 (L): CB 44.527 44.527 45.441 -0.914 RESID 340 (L): H 9.169 9.169 8.885 0.284 RESID 341 (L): N 122.293 122.293 127.601 -5.308 RESID 341 (L): HA 5.043 5.043 4.911 0.132 RESID 341 (L): CA 53.937 53.937 53.539 0.398 RESID 341 (L): CB 43.440 43.440 44.941 -1.501 RESID 341 (L): H 9.002 9.002 8.802 0.200 RESID 342 (V): N 128.575 128.575 118.555 10.020 RESID 342 (V): HA 5.284 5.284 5.135 0.149 RESID 342 (V): CA 59.533 59.533 59.753 -0.220 RESID 342 (V): CB 33.631 33.631 35.199 -1.568 RESID 342 (V): H 9.443 9.443 8.703 0.740 RESID 343 (S): N 119.193 119.193 116.745 2.448 RESID 343 (S): HA 5.434 5.434 5.129 0.305 RESID 343 (S): CA 57.054 57.054 55.981 1.073 RESID 343 (S): CB 66.320 66.320 66.016 0.304 RESID 343 (S): H 9.365 9.365 8.857 0.508 RESID 344 (N): N 116.394 116.394 118.651 -2.257 RESID 344 (N): HA 4.331 4.331 4.376 -0.045 RESID 344 (N): CA 54.458 54.458 53.980 0.478 RESID 344 (N): CB 39.089 39.089 37.917 1.172 RESID 344 (N): H 8.072 8.072 8.640 -0.568 RESID 345 (L): N 111.879 111.879 116.743 -4.864 RESID 345 (L): HA 4.143 4.143 4.299 -0.156 RESID 345 (L): CA 53.770 53.770 54.528 -0.757 RESID 345 (L): CB 42.368 42.368 42.410 -0.042 RESID 345 (L): H 8.658 8.658 7.748 0.910 RESID 346 (N): N 115.665 115.665 116.341 -0.676 RESID 346 (N): HA 4.413 4.413 4.703 -0.290 RESID 346 (N): CA 52.409 52.409 53.047 -0.638 RESID 346 (N): CB 38.190 38.190 38.704 -0.514 RESID 346 (N): H 8.315 8.315 8.308 0.007 RESID 347 (E): N 126.441 126.441 116.952 9.489 RESID 347 (E): HA 3.837 3.837 3.907 -0.070 RESID 347 (E): CA 58.990 58.990 57.772 1.218 RESID 347 (E): CB 29.510 29.510 28.618 0.892 RESID 347 (E): H 9.104 9.104 8.618 0.486 RESID 348 (E): N 114.766 114.766 114.895 -0.129 RESID 348 (E): HA 4.130 4.130 4.436 -0.306 RESID 348 (E): CA 57.573 57.573 56.755 0.818 RESID 348 (E): CB 30.426 30.426 30.960 -0.534 RESID 348 (E): H 7.785 7.785 8.577 -0.792 RESID 349 (M): N 112.793 112.793 114.724 -1.931 RESID 349 (M): HA 4.384 4.384 4.589 -0.205 RESID 349 (M): CA 54.717 54.717 56.337 -1.620 RESID 349 (M): CB 34.761 34.761 35.286 -0.525 RESID 349 (M): H 6.924 6.924 8.066 -1.142 RESID 350 (V): N 116.816 116.816 122.897 -6.081 RESID 350 (V): HA 3.835 3.835 3.974 -0.139 RESID 350 (V): CA 64.331 64.331 63.503 0.828 RESID 350 (V): CB 31.894 31.894 29.733 2.161 RESID 350 (V): H 7.763 7.763 7.693 0.070 RESID 351 (T): N 112.273 112.273 117.852 -5.579 RESID 351 (T): HA 4.876 4.876 4.424 0.452 RESID 351 (T): CA 58.264 58.264 62.824 -4.559 RESID 351 (T): H 7.292 7.292 8.083 -0.791 RESID 352 (P): HA 4.189 4.189 4.606 -0.417 RESID 352 (P): CA 66.940 66.940 62.690 4.250 RESID 353 (Q): N 114.210 114.210 117.408 -3.198 RESID 353 (Q): HA 4.033 4.033 3.685 0.348 RESID 353 (Q): CA 59.273 59.273 58.711 0.562 RESID 353 (Q): CB 27.519 27.519 27.526 -0.007 RESID 353 (Q): H 8.345 8.345 8.842 -0.497 RESID 354 (S): N 115.284 115.284 116.609 -1.325 RESID 354 (S): HA 4.414 4.414 4.302 0.112 RESID 354 (S): CA 60.544 60.544 61.788 -1.244 RESID 354 (S): CB 63.176 63.176 62.525 0.651 RESID 354 (S): H 8.188 8.188 8.278 -0.090 RESID 355 (L): N 120.373 120.373 120.556 -0.183 RESID 355 (L): HA 4.199 4.199 4.166 0.033 RESID 355 (L): CA 57.690 57.690 58.011 -0.322 RESID 355 (L): CB 41.912 41.912 41.123 0.789 RESID 355 (L): H 7.207 7.207 7.497 -0.289 RESID 356 (F): N 119.330 119.330 119.690 -0.360 RESID 356 (F): HA 3.654 3.654 4.133 -0.479 RESID 356 (F): CA 61.539 61.539 60.510 1.029 RESID 356 (F): CB 38.299 38.299 38.602 -0.303 RESID 356 (F): H 8.386 8.386 7.502 0.884 RESID 357 (T): N 114.690 114.690 115.317 -0.627 RESID 357 (T): HA 3.460 3.460 3.466 -0.006 RESID 357 (T): CA 66.041 66.041 64.822 1.219 RESID 357 (T): CB 68.582 68.582 68.463 0.119 RESID 357 (T): H 8.409 8.409 8.400 0.009 RESID 358 (L): N 118.626 118.626 123.865 -5.239 RESID 358 (L): HA 3.920 3.920 3.854 0.066 RESID 358 (L): CA 58.493 58.493 58.253 0.240 RESID 358 (L): CB 42.853 42.853 41.405 1.448 RESID 358 (L): H 7.857 7.857 7.854 0.003 RESID 359 (F): N 113.525 113.525 113.442 0.083 RESID 359 (F): HA 3.808 3.808 4.316 -0.508 RESID 359 (F): CA 61.696 61.696 60.298 1.398 RESID 359 (F): CB 37.617 37.617 38.526 -0.909 RESID 359 (F): H 8.560 8.560 8.069 0.491 RESID 360 (G): N 107.015 107.015 106.365 0.650 RESID 360 (G): CA 45.118 45.118 45.200 -0.082 RESID 360 (G): H 7.369 7.369 7.632 -0.263 RESID 361 (V): N 117.398 117.398 119.761 -2.363 RESID 361 (V): HA 3.130 3.130 3.789 -0.659 RESID 361 (V): CA 65.171 65.171 63.832 1.339 RESID 361 (V): CB 32.535 32.535 32.742 -0.207 RESID 361 (V): H 6.841 6.841 7.391 -0.550 RESID 362 (Y): N 111.888 111.888 118.458 -6.570 RESID 362 (Y): HA 4.292 4.292 4.456 -0.164 RESID 362 (Y): CA 59.403 59.403 59.935 -0.532 RESID 362 (Y): CB 40.764 40.764 38.325 2.439 RESID 362 (Y): H 7.156 7.156 8.077 -0.921 RESID 363 (G): N 103.160 103.160 103.730 -0.570 RESID 363 (G): CA 43.894 43.894 44.227 -0.333 RESID 363 (G): H 7.473 7.473 7.144 0.329 RESID 364 (D): N 116.898 116.898 119.287 -2.389 RESID 364 (D): HA 4.384 4.384 4.493 -0.109 RESID 364 (D): CA 52.647 52.647 53.993 -1.346 RESID 364 (D): H 8.083 8.083 7.952 0.131 RESID 366 (Q): N 125.155 125.155 124.864 0.291 RESID 366 (Q): HA 4.317 4.317 4.498 -0.181 RESID 366 (Q): CA 56.211 56.211 57.126 -0.915 RESID 366 (Q): CB 29.211 29.211 30.538 -1.327 RESID 366 (Q): H 9.638 9.638 9.032 0.606 RESID 367 (R): N 112.164 112.164 114.116 -1.952 RESID 367 (R): HA 5.321 5.321 4.612 0.709 RESID 367 (R): CA 55.519 55.519 54.026 1.493 RESID 367 (R): CB 35.695 35.695 34.672 1.023 RESID 367 (R): H 7.426 7.426 7.944 -0.518 RESID 368 (V): N 119.377 119.377 118.428 0.949 RESID 368 (V): HA 4.888 4.888 4.747 0.141 RESID 368 (V): CA 60.991 60.991 61.025 -0.034 RESID 368 (V): CB 37.192 37.192 36.303 0.889 RESID 368 (V): H 8.564 8.564 8.695 -0.131 RESID 369 (K): N 126.587 126.587 122.101 4.486 RESID 369 (K): HA 5.035 5.035 4.870 0.165 RESID 369 (K): CA 54.619 54.619 55.664 -1.046 RESID 369 (K): H 9.065 9.065 8.863 0.202 RESID 370 (I): N 128.806 128.806 121.797 7.009 RESID 370 (I): HA 4.065 4.065 4.319 -0.254 RESID 370 (I): CA 62.798 62.798 59.955 2.844 RESID 370 (I): CB 37.505 37.505 40.638 -3.133 RESID 370 (I): H 8.832 8.832 8.692 0.140 RESID 371 (L): N 127.476 127.476 123.563 3.913 RESID 371 (L): HA 3.937 3.937 4.799 -0.862 RESID 371 (L): CA 55.179 55.179 54.178 1.001 RESID 371 (L): H 8.020 8.020 8.914 -0.894 RESID 376 (D): N 113.413 113.413 117.773 -4.360 RESID 376 (D): HA 4.406 4.406 4.846 -0.440 RESID 376 (D): CA 52.543 52.543 53.941 -1.398 RESID 376 (D): CB 41.506 41.506 41.709 -0.203 RESID 376 (D): H 7.764 7.764 7.942 -0.178 RESID 377 (S): N 114.345 114.345 114.070 0.275 RESID 377 (S): HA 5.792 5.792 5.240 0.552 RESID 377 (S): CA 57.539 57.539 56.804 0.735 RESID 377 (S): CB 68.010 68.010 67.128 0.882 RESID 377 (S): H 8.378 8.378 8.402 -0.024 RESID 378 (A): N 120.230 120.230 121.111 -0.881 RESID 378 (A): HA 5.170 5.170 4.807 0.363 RESID 378 (A): CA 50.108 50.108 51.514 -1.405 RESID 378 (A): CB 24.307 24.307 21.918 2.389 RESID 378 (A): H 9.189 9.189 8.804 0.385 RESID 379 (L): N 118.025 118.025 119.486 -1.461 RESID 379 (L): HA 5.450 5.450 5.213 0.237 RESID 379 (L): CA 52.336 52.336 54.478 -2.142 RESID 379 (L): CB 44.445 44.445 46.917 -2.473 RESID 379 (L): H 8.859 8.859 8.494 0.365 RESID 380 (I): N 119.985 119.985 123.436 -3.451 RESID 380 (I): HA 4.520 4.520 4.561 -0.041 RESID 380 (I): CA 59.377 59.377 59.187 0.190 RESID 380 (I): CB 40.730 40.730 42.341 -1.611 RESID 380 (I): H 8.842 8.842 8.956 -0.114 RESID 381 (Q): N 126.746 126.746 120.848 5.898 RESID 381 (Q): HA 4.956 4.956 4.825 0.131 RESID 381 (Q): CA 54.377 54.377 54.718 -0.341 RESID 381 (Q): CB 31.211 31.211 31.880 -0.668 RESID 381 (Q): H 8.647 8.647 8.654 -0.007 RESID 382 (M): N 124.864 124.864 120.482 4.382 RESID 382 (M): HA 5.228 5.228 4.776 0.452 RESID 382 (M): CA 53.089 53.089 54.131 -1.042 RESID 382 (M): CB 32.829 32.829 37.367 -4.538 RESID 382 (M): H 8.870 8.870 8.628 0.242 RESID 383 (A): N 118.520 118.520 121.897 -3.377 RESID 383 (A): HA 4.004 4.004 4.283 -0.279 RESID 383 (A): CA 55.041 55.041 52.464 2.577 RESID 383 (A): CB 19.855 19.855 18.994 0.861 RESID 383 (A): H 7.535 7.535 8.690 -1.155 RESID 384 (D): N 107.044 107.044 116.302 -9.258 RESID 384 (D): HA 4.441 4.441 4.295 0.146 RESID 384 (D): CA 52.858 52.858 54.795 -1.937 RESID 384 (D): CB 42.160 42.160 39.047 3.112 RESID 384 (D): H 7.049 7.049 8.212 -1.163 RESID 385 (G): N 104.559 104.559 104.979 -0.420 RESID 385 (G): CA 45.869 45.869 45.509 0.360 RESID 385 (G): H 8.707 8.707 8.634 0.073 RESID 386 (N): N 121.978 121.978 113.744 8.234 RESID 386 (N): HA 4.459 4.459 4.797 -0.338 RESID 386 (N): CA 55.920 55.920 53.315 2.606 RESID 386 (N): CB 38.034 38.034 39.573 -1.539 RESID 386 (N): H 8.443 8.443 8.332 0.111 RESID 387 (Q): N 119.918 119.918 116.882 3.036 RESID 387 (Q): HA 3.860 3.860 4.500 -0.640 RESID 387 (Q): CA 59.168 59.168 57.333 1.835 RESID 387 (Q): H 8.608 8.608 8.207 0.401 RESID 388 (S): N 111.772 111.772 116.214 -4.442 RESID 388 (S): HA 4.063 4.063 4.281 -0.218 RESID 388 (S): CA 61.598 61.598 60.941 0.657 RESID 388 (S): CB 61.327 61.327 63.323 -1.996 RESID 388 (S): H 7.687 7.687 8.405 -0.718 RESID 389 (Q): N 119.765 119.765 121.985 -2.220 RESID 389 (Q): HA 3.757 3.757 4.216 -0.459 RESID 389 (Q): CA 59.390 59.390 58.414 0.976 RESID 389 (Q): CB 28.239 28.239 27.425 0.814 RESID 389 (Q): H 7.313 7.313 8.611 -1.298 RESID 390 (L): N 119.151 119.151 121.614 -2.463 RESID 390 (L): HA 3.809 3.809 4.186 -0.377 RESID 390 (L): CA 58.206 58.206 57.650 0.556 RESID 390 (L): CB 42.739 42.739 40.731 2.008 RESID 390 (L): H 7.873 7.873 7.988 -0.115 RESID 391 (A): N 117.955 117.955 121.516 -3.561 RESID 391 (A): HA 3.488 3.488 4.062 -0.574 RESID 391 (A): CA 55.101 55.101 55.337 -0.236 RESID 391 (A): CB 18.596 18.596 18.503 0.093 RESID 391 (A): H 8.126 8.126 8.484 -0.358 RESID 392 (M): N 115.175 115.175 119.261 -4.086 RESID 392 (M): HA 3.607 3.607 4.187 -0.580 RESID 392 (M): CA 60.013 60.013 58.110 1.903 RESID 392 (M): CB 33.087 33.087 31.934 1.153 RESID 392 (M): H 8.004 8.004 8.169 -0.165 RESID 393 (N): N 114.643 114.643 117.058 -2.415 RESID 393 (N): HA 4.147 4.147 4.472 -0.325 RESID 393 (N): CA 55.844 55.844 55.931 -0.086 RESID 393 (N): CB 38.108 38.108 38.799 -0.691 RESID 393 (N): H 8.059 8.059 8.291 -0.232 RESID 394 (H): N 113.378 113.378 116.060 -2.682 RESID 394 (H): HA 4.569 4.569 4.511 0.058 RESID 394 (H): CA 57.436 57.436 58.599 -1.163 RESID 394 (H): CB 31.380 31.380 30.306 1.074 RESID 394 (H): H 7.410 7.410 8.362 -0.952 RESID 395 (L): N 113.636 113.636 115.801 -2.165 RESID 395 (L): HA 4.311 4.311 4.346 -0.035 RESID 395 (L): CA 54.959 54.959 54.513 0.446 RESID 395 (L): CB 42.445 42.445 42.178 0.267 RESID 395 (L): H 7.928 7.928 8.137 -0.209 RESID 396 (N): N 114.468 114.468 119.597 -5.129 RESID 396 (N): HA 4.192 4.192 4.751 -0.559 RESID 396 (N): CA 56.494 56.494 54.689 1.805 RESID 396 (N): CB 39.606 39.606 38.943 0.663 RESID 396 (N): H 7.337 7.337 8.052 -0.715 RESID 397 (G): N 113.631 113.631 104.994 8.637 RESID 397 (G): CA 45.912 45.912 45.515 0.397 RESID 397 (G): H 8.691 8.691 7.848 0.843 RESID 398 (Q): N 116.743 116.743 119.958 -3.215 RESID 398 (Q): HA 4.304 4.304 4.154 0.150 RESID 398 (Q): CA 53.727 53.727 55.657 -1.930 RESID 398 (Q): CB 27.520 27.520 29.237 -1.717 RESID 398 (Q): H 7.289 7.289 7.615 -0.326 RESID 399 (K): N 118.871 118.871 118.576 0.295 RESID 399 (K): HA 4.893 4.893 4.301 0.592 RESID 399 (K): CA 55.338 55.338 57.009 -1.671 RESID 399 (K): CB 34.045 34.045 31.353 2.692 RESID 399 (K): H 8.548 8.548 8.111 0.437 RESID 400 (M): N 121.680 121.680 114.585 7.095 RESID 400 (M): HA 4.283 4.283 4.457 -0.174 RESID 400 (M): CA 54.234 54.234 55.671 -1.437 RESID 400 (M): CB 34.079 34.079 32.221 1.858 RESID 400 (M): H 8.832 8.832 8.046 0.786 RESID 401 (Y): N 129.838 129.838 117.130 12.708 RESID 401 (Y): HA 4.367 4.367 4.559 -0.192 RESID 401 (Y): CA 58.517 58.517 58.557 -0.040 RESID 401 (Y): CB 36.199 36.199 40.735 -4.536 RESID 401 (Y): H 10.355 10.355 8.054 2.301 RESID 402 (G): N 102.206 102.206 106.457 -4.251 RESID 402 (G): CA 45.793 45.793 44.965 0.828 RESID 402 (G): H 9.111 9.111 8.174 0.937 RESID 403 (K): N 119.554 119.554 117.475 2.079 RESID 403 (K): HA 4.534 4.534 4.608 -0.074 RESID 403 (K): CA 53.944 53.944 54.979 -1.035 RESID 403 (K): CB 35.262 35.262 34.735 0.527 RESID 403 (K): H 7.511 7.511 7.599 -0.088 RESID 404 (I): N 120.369 120.369 121.983 -1.614 RESID 404 (I): HA 4.028 4.028 3.995 0.033 RESID 404 (I): CA 60.763 60.763 61.094 -0.331 RESID 404 (I): CB 36.887 36.887 37.354 -0.467 RESID 404 (I): H 8.337 8.337 8.879 -0.542 RESID 405 (I): N 125.586 125.586 120.393 5.193 RESID 405 (I): CB 39.713 39.713 36.857 2.856 RESID 405 (I): H 8.724 8.724 7.457 1.267 RESID 406 (R): N 121.668 121.668 124.763 -3.095 RESID 406 (R): HA 5.055 5.055 4.495 0.560 RESID 406 (R): CA 53.736 53.736 56.346 -2.610 RESID 406 (R): CB 31.596 31.596 31.172 0.424 RESID 406 (R): H 8.154 8.154 7.911 0.243 RESID 407 (V): N 124.189 124.189 125.677 -1.488 RESID 407 (V): HA 4.992 4.992 4.983 0.009 RESID 407 (V): CA 61.249 61.249 61.142 0.107 RESID 407 (V): CB 34.454 34.454 36.504 -2.050 RESID 407 (V): H 8.915 8.915 8.141 0.774 RESID 408 (T): N 117.424 117.424 115.567 1.857 RESID 408 (T): HA 4.719 4.719 4.555 0.164 RESID 408 (T): CA 59.339 59.339 60.522 -1.183 RESID 408 (T): CB 71.919 71.919 71.526 0.393 RESID 408 (T): H 8.883 8.883 8.954 -0.071 RESID 409 (L): N 120.939 120.939 122.814 -1.875 RESID 409 (L): HA 4.427 4.427 4.238 0.189 RESID 409 (L): CA 55.004 55.004 54.838 0.166 RESID 409 (L): CB 42.524 42.524 41.757 0.767 RESID 409 (L): H 8.268 8.268 8.580 -0.312 RESID 410 (S): N 118.432 118.432 118.906 -0.474 RESID 410 (S): HA 4.305 4.305 4.251 0.054 RESID 410 (S): CA 57.162 57.162 59.227 -2.065 RESID 410 (S): CB 64.100 64.100 63.851 0.249 RESID 410 (S): H 8.428 8.428 8.375 0.053 RESID 414 (T): N 108.862 108.862 111.013 -2.151 RESID 414 (T): HA 4.136 4.136 4.205 -0.069 RESID 414 (T): CA 59.816 59.816 61.684 -1.868 RESID 414 (T): CB 70.800 70.800 69.141 1.659 RESID 414 (T): H 7.507 7.507 8.102 -0.595 RESID 415 (V): N 121.621 121.621 121.240 0.381 RESID 415 (V): HA 3.822 3.822 3.951 -0.129 RESID 415 (V): CA 61.506 61.506 63.138 -1.632 RESID 415 (V): CB 32.010 32.010 32.243 -0.233 RESID 415 (V): H 8.146 8.146 7.984 0.162 RESID 416 (Q): N 125.218 125.218 118.232 6.986 RESID 416 (Q): HA 4.094 4.094 4.363 -0.269 RESID 416 (Q): CA 55.773 55.773 55.920 -0.147 RESID 416 (Q): CB 29.525 29.525 28.793 0.732 RESID 416 (Q): H 8.330 8.330 8.224 0.106 RESID 417 (L): N 123.766 123.766 120.507 3.259 RESID 417 (L): HA 4.438 4.438 4.129 0.309 RESID 417 (L): CA 52.059 52.059 54.556 -2.497 RESID 417 (L): CB 40.725 40.725 40.413 0.312 RESID 417 (L): H 8.331 8.331 8.132 0.199 RESID 418 (P): HA 4.320 4.320 4.350 -0.030 RESID 418 (P): CA 62.898 62.898 63.534 -0.636 RESID 418 (P): CB 31.775 31.775 32.016 -0.241 RESID 419 (R): N 120.079 120.079 119.819 0.260 RESID 419 (R): HA 4.143 4.143 4.323 -0.180 RESID 419 (R): CA 56.001 56.001 54.985 1.016 RESID 419 (R): CB 30.528 30.528 30.661 -0.133 RESID 419 (R): H 8.312 8.312 7.908 0.404 RESID 420 (E): N 120.304 120.304 119.244 1.060 RESID 420 (E): HA 4.044 4.044 4.119 -0.075 RESID 420 (E): CA 57.510 57.510 58.326 -0.816 RESID 420 (E): CB 29.326 29.326 29.312 0.014 RESID 420 (E): H 8.373 8.373 8.653 -0.280 RESID 421 (G): N 110.113 110.113 105.209 4.904 RESID 421 (G): CA 45.492 45.492 44.704 0.788 RESID 421 (G): H 8.435 8.435 8.039 0.396 RESID 422 (L): N 120.215 120.215 119.814 0.401 RESID 422 (L): HA 4.328 4.328 5.051 -0.723 RESID 422 (L): CA 54.684 54.684 53.847 0.837 RESID 422 (L): CB 42.529 42.529 42.173 0.356 RESID 422 (L): H 7.790 7.790 7.901 -0.111 RESID 423 (D): N 119.671 119.671 119.043 0.628 RESID 423 (D): HA 4.522 4.522 4.305 0.217 RESID 423 (D): CA 53.814 53.814 55.595 -1.781 RESID 423 (D): CB 41.016 41.016 40.406 0.610 RESID 423 (D): H 8.245 8.245 8.511 -0.266 RESID 424 (D): N 120.793 120.793 114.510 6.283 RESID 424 (D): HA 4.445 4.445 4.328 0.117 RESID 424 (D): CA 54.392 54.392 55.182 -0.790 RESID 424 (D): CB 40.887 40.887 40.452 0.435 RESID 424 (D): H 8.216 8.216 8.380 -0.164 RESID 425 (Q): N 117.191 117.191 116.817 0.374 RESID 425 (Q): HA 4.105 4.105 4.553 -0.448 RESID 425 (Q): CA 56.115 56.115 56.455 -0.340 RESID 425 (Q): CB 27.199 27.199 31.508 -4.309 RESID 425 (Q): H 8.380 8.380 8.174 0.206 RESID 426 (G): N 106.974 106.974 108.548 -1.574 RESID 426 (G): CA 45.359 45.359 45.565 -0.206 RESID 426 (G): H 8.240 8.240 8.331 -0.091 RESID 427 (L): N 119.079 119.079 120.162 -1.083 RESID 427 (L): HA 4.296 4.296 4.487 -0.191 RESID 427 (L): CA 55.145 55.145 55.243 -0.098 RESID 427 (L): CB 42.185 42.185 40.145 2.039 RESID 427 (L): H 7.842 7.842 8.142 -0.300 RESID 428 (T): N 114.326 114.326 110.286 4.040 RESID 428 (T): HA 5.180 5.180 4.605 0.575 RESID 428 (T): CA 60.733 60.733 60.774 -0.041 RESID 428 (T): CB 69.920 69.920 71.724 -1.804 RESID 428 (T): H 8.031 8.031 7.472 0.559 RESID 429 (K): N 122.898 122.898 119.332 3.566 RESID 429 (K): HA 4.257 4.257 4.781 -0.524 RESID 429 (K): CA 54.434 54.434 55.903 -1.469 RESID 429 (K): CB 36.499 36.499 37.345 -0.846 RESID 429 (K): H 8.787 8.787 8.878 -0.091 RESID 430 (D): N 123.273 123.273 121.516 1.757 RESID 430 (D): HA 4.745 4.745 4.843 -0.098 RESID 430 (D): CA 53.195 53.195 52.663 0.532 RESID 430 (D): CB 43.175 43.175 40.644 2.531 RESID 430 (D): H 8.327 8.327 8.777 -0.450 RESID 431 (F): N 123.916 123.916 120.993 2.923 RESID 431 (F): HA 4.518 4.518 4.245 0.273 RESID 431 (F): CA 57.200 57.200 57.134 0.066 RESID 431 (F): CB 40.944 40.944 37.446 3.498 RESID 431 (F): H 8.723 8.723 8.125 0.598 RESID 432 (G): N 108.085 108.085 108.665 -0.580 RESID 432 (G): CA 47.309 47.309 47.007 0.302 RESID 432 (G): H 8.741 8.741 8.146 0.595 RESID 433 (N): N 117.492 117.492 118.836 -1.344 RESID 433 (N): HA 4.772 4.772 4.542 0.230 RESID 433 (N): CA 53.187 53.187 53.442 -0.255 RESID 433 (N): CB 38.024 38.024 38.683 -0.659 RESID 433 (N): H 8.907 8.907 7.964 0.943 RESID 434 (S): N 113.570 113.570 113.661 -0.091 RESID 434 (S): HA 4.336 4.336 4.269 0.067 RESID 434 (S): CA 56.275 56.275 58.811 -2.536 RESID 434 (S): CB 63.723 63.723 61.828 1.895 RESID 434 (S): H 7.217 7.217 8.503 -1.286 RESID 435 (P): HA 4.505 4.505 4.166 0.339 RESID 435 (P): CA 63.360 63.360 63.791 -0.431 RESID 436 (L): N 116.190 116.190 110.195 5.995 RESID 436 (L): HA 4.223 4.223 5.187 -0.964 RESID 436 (L): CA 54.521 54.521 53.797 0.724 RESID 436 (L): CB 41.964 41.964 42.779 -0.815 RESID 436 (L): H 8.180 8.180 7.427 0.753 RESID 437 (H): N 120.084 120.084 116.393 3.691 RESID 437 (H): HA 4.408 4.408 5.506 -1.098 RESID 437 (H): CA 56.135 56.135 55.161 0.974 RESID 437 (H): CB 31.500 31.500 31.823 -0.324 RESID 437 (H): H 7.079 7.079 7.575 -0.496 RESID 438 (R): N 123.100 123.100 120.622 2.478 RESID 438 (R): H 9.419 9.419 8.714 0.705 RESID 439 (F): N 118.182 118.182 122.984 -4.802 RESID 439 (F): HA 4.327 4.327 4.840 -0.513 RESID 439 (F): CA 58.654 58.654 58.657 -0.003 RESID 439 (F): CB 37.270 37.270 40.087 -2.817 RESID 439 (F): H 9.546 9.546 8.891 0.655 RESID 443 (G): N 108.659 108.659 110.509 -1.850 RESID 443 (G): CA 44.948 44.948 45.881 -0.933 RESID 443 (G): H 8.487 8.487 8.938 -0.451 RESID 449 (N): N 117.354 117.354 110.931 6.423 RESID 449 (N): H 7.701 7.701 8.522 -0.821 RESID 450 (I): N 119.490 119.490 110.090 9.400 RESID 450 (I): HA 3.925 3.925 4.543 -0.618 RESID 450 (I): CA 60.361 60.361 59.220 1.141 RESID 450 (I): CB 37.986 37.986 42.150 -4.164 RESID 450 (I): H 7.248 7.248 6.761 0.486 RESID 451 (F): N 124.548 124.548 119.072 5.476 RESID 451 (F): CB 40.010 40.010 40.982 -0.972 RESID 451 (F): H 7.718 7.718 7.827 -0.109 RESID 453 (P): HA 1.450 1.450 2.305 -0.855 RESID 453 (P): CA 62.380 62.380 61.579 0.801 RESID 454 (S): N 116.618 116.618 114.458 2.160 RESID 454 (S): HA 4.415 4.415 4.466 -0.051 RESID 454 (S): CA 55.657 55.657 57.393 -1.736 RESID 454 (S): CB 65.778 65.778 64.646 1.132 RESID 454 (S): H 6.517 6.517 7.327 -0.810 RESID 455 (A): N 119.555 119.555 122.962 -3.407 RESID 455 (A): HA 4.016 4.016 4.550 -0.534 RESID 455 (A): CA 53.527 53.527 53.329 0.198 RESID 455 (A): CB 18.032 18.032 19.445 -1.413 RESID 455 (A): H 8.333 8.333 8.663 -0.330 RESID 456 (T): N 111.646 111.646 114.434 -2.788 RESID 456 (T): HA 4.432 4.432 4.968 -0.536 RESID 456 (T): CA 62.792 62.792 62.560 0.232 RESID 456 (T): CB 68.470 68.470 70.775 -2.304 RESID 456 (T): H 8.004 8.004 7.546 0.458 RESID 457 (L): N 126.262 126.262 123.273 2.989 RESID 457 (L): HA 4.840 4.840 4.638 0.202 RESID 457 (L): CA 52.152 52.152 54.371 -2.219 RESID 457 (L): CB 44.472 44.472 42.853 1.619 RESID 457 (L): H 9.281 9.281 9.301 -0.020 RESID 458 (H): N 120.612 120.612 125.065 -4.453 RESID 458 (H): HA 4.827 4.827 4.757 0.070 RESID 458 (H): CA 55.127 55.127 56.887 -1.760 RESID 458 (H): CB 33.200 33.200 32.446 0.754 RESID 458 (H): H 8.883 8.883 9.155 -0.272 RESID 459 (L): N 128.382 128.382 120.760 7.622 RESID 459 (L): HA 5.262 5.262 5.019 0.243 RESID 459 (L): CA 53.173 53.173 53.285 -0.112 RESID 459 (L): CB 43.880 43.880 45.345 -1.465 RESID 459 (L): H 9.093 9.093 8.531 0.562 RESID 460 (S): N 112.154 112.154 116.150 -3.996 RESID 460 (S): HA 5.261 5.261 4.796 0.465 RESID 460 (S): CA 57.334 57.334 58.013 -0.679 RESID 460 (S): CB 65.964 65.964 64.214 1.750 RESID 460 (S): H 8.927 8.927 8.803 0.124 RESID 461 (N): N 116.860 116.860 119.889 -3.029 RESID 461 (N): HA 4.381 4.381 4.757 -0.376 RESID 461 (N): CA 53.424 53.424 53.957 -0.533 RESID 461 (N): CB 38.181 38.181 38.410 -0.229 RESID 461 (N): H 8.408 8.408 8.433 -0.025 RESID 462 (I): N 117.706 117.706 115.240 2.466 RESID 462 (I): HA 4.340 4.340 4.616 -0.276 RESID 462 (I): CA 58.677 58.677 58.154 0.523 RESID 462 (I): CB 38.264 38.264 37.725 0.539 RESID 462 (I): H 7.856 7.856 7.787 0.069 RESID 464 (P): HA 4.228 4.228 4.364 -0.136 RESID 464 (P): CA 64.305 64.305 64.614 -0.309 RESID 464 (P): CB 31.721 31.721 31.831 -0.110 RESID 465 (S): N 108.155 108.155 112.547 -4.392 RESID 465 (S): HA 4.122 4.122 4.553 -0.431 RESID 465 (S): CA 58.395 58.395 57.911 0.484 RESID 465 (S): CB 62.901 62.901 63.619 -0.718 RESID 465 (S): H 7.342 7.342 8.054 -0.712 RESID 466 (V): N 122.606 122.606 119.787 2.819 RESID 466 (V): HA 4.004 4.004 4.193 -0.189 RESID 466 (V): CA 62.816 62.816 61.216 1.600 RESID 466 (V): CB 32.613 32.613 33.306 -0.693 RESID 466 (V): H 7.291 7.291 7.265 0.026 RESID 467 (A): N 128.651 128.651 129.628 -0.977 RESID 467 (A): HA 4.765 4.765 4.632 0.133 RESID 467 (A): CA 49.998 49.998 51.365 -1.367 RESID 467 (A): CB 21.435 21.435 20.654 0.781 RESID 467 (A): H 8.832 8.832 7.679 1.153 RESID 468 (E): N 121.861 121.861 119.463 2.398 RESID 468 (E): HA 2.942 2.942 3.767 -0.825 RESID 468 (E): CA 59.835 59.835 59.329 0.506 RESID 468 (E): CB 28.137 28.137 29.231 -1.094 RESID 468 (E): H 9.085 9.085 8.865 0.220 RESID 469 (E): N 115.238 115.238 116.094 -0.856 RESID 469 (E): HA 3.636 3.636 4.133 -0.497 RESID 469 (E): CA 59.975 59.975 58.176 1.799 RESID 469 (E): CB 28.975 28.975 29.020 -0.045 RESID 469 (E): H 9.127 9.127 8.564 0.563 RESID 470 (D): N 116.539 116.539 117.604 -1.065 RESID 470 (D): HA 4.279 4.279 4.800 -0.521 RESID 470 (D): CA 57.178 57.178 55.244 1.934 RESID 470 (D): CB 41.111 41.111 44.045 -2.934 RESID 470 (D): H 6.845 6.845 7.793 -0.948 RESID 471 (L): N 118.706 118.706 122.463 -3.757 RESID 471 (L): HA 3.995 3.995 3.934 0.061 RESID 471 (L): CA 57.592 57.592 57.738 -0.146 RESID 471 (L): H 7.174 7.174 8.685 -1.511 RESID 472 (R): N 117.480 117.480 117.746 -0.266 RESID 472 (R): HA 3.602 3.602 4.430 -0.828 RESID 472 (R): CA 61.081 61.081 59.481 1.600 RESID 472 (R): CB 29.813 29.813 28.730 1.083 RESID 472 (R): H 8.427 8.427 8.216 0.211 RESID 473 (T): N 114.788 114.788 116.126 -1.338 RESID 473 (T): HA 3.762 3.762 4.027 -0.265 RESID 473 (T): CA 66.512 66.512 65.194 1.318 RESID 473 (T): CB 68.939 68.939 68.650 0.290 RESID 473 (T): H 7.781 7.781 7.541 0.240 RESID 474 (L): N 120.563 120.563 121.314 -0.751 RESID 474 (L): HA 3.768 3.768 4.063 -0.295 RESID 474 (L): CA 58.275 58.275 58.239 0.036 RESID 474 (L): CB 42.664 42.664 41.623 1.041 RESID 474 (L): H 7.467 7.467 7.726 -0.259 RESID 475 (F): N 114.134 114.134 118.145 -4.011 RESID 475 (F): HA 3.770 3.770 4.453 -0.683 RESID 475 (F): CA 61.618 61.618 58.936 2.682 RESID 475 (F): CB 38.122 38.122 38.162 -0.040 RESID 475 (F): H 7.983 7.983 8.646 -0.663 RESID 476 (A): N 125.602 125.602 120.452 5.150 RESID 476 (A): HA 4.301 4.301 3.443 0.858 RESID 476 (A): CA 54.154 54.154 52.911 1.243 RESID 476 (A): CB 18.030 18.030 17.997 0.033 RESID 476 (A): H 8.591 8.591 7.660 0.931 RESID 477 (N): N 115.515 115.515 112.818 2.697 RESID 477 (N): HA 4.533 4.533 4.785 -0.252 RESID 477 (N): CA 54.536 54.536 52.942 1.594 RESID 477 (N): CB 37.899 37.899 39.795 -1.896 RESID 477 (N): H 7.942 7.942 7.780 0.162 RESID 478 (T): N 107.903 107.903 112.176 -4.273 RESID 478 (T): HA 4.315 4.315 4.268 0.047 RESID 478 (T): CA 63.079 63.079 64.428 -1.349 RESID 478 (T): CB 71.023 71.023 69.532 1.491 RESID 478 (T): H 7.250 7.250 7.485 -0.235 RESID 479 (G): N 107.479 107.479 108.548 -1.069 RESID 479 (G): CA 44.851 44.851 44.724 0.127 RESID 479 (G): H 7.945 7.945 7.768 0.177 RESID 480 (G): N 105.949 105.949 109.035 -3.086 RESID 480 (G): CA 43.583 43.583 44.061 -0.478 RESID 480 (G): H 6.830 6.830 7.611 -0.781 RESID 481 (T): N 115.776 115.776 113.212 2.564 RESID 481 (T): HA 4.343 4.343 4.867 -0.524 RESID 481 (T): CA 62.206 62.206 62.605 -0.399 RESID 481 (T): CB 70.754 70.754 68.553 2.201 RESID 481 (T): H 9.195 9.195 8.461 0.734 RESID 482 (V): N 124.673 124.673 121.829 2.844 RESID 482 (V): HA 4.118 4.118 4.255 -0.137 RESID 482 (V): CA 62.500 62.500 62.012 0.488 RESID 482 (V): CB 30.909 30.909 33.780 -2.871 RESID 482 (V): H 8.598 8.598 7.622 0.976 RESID 483 (K): N 127.687 127.687 119.565 8.122 RESID 483 (K): HA 4.153 4.153 3.892 0.261 RESID 483 (K): CA 55.958 55.958 57.155 -1.197 RESID 483 (K): CB 33.242 33.242 29.991 3.251 RESID 483 (K): H 9.126 9.126 7.967 1.159 RESID 484 (A): N 117.315 117.315 121.434 -4.119 RESID 484 (A): HA 4.422 4.422 4.137 0.285 RESID 484 (A): CA 52.026 52.026 52.892 -0.866 RESID 484 (A): CB 22.169 22.169 19.614 2.555 RESID 484 (A): H 7.659 7.659 7.548 0.111 RESID 485 (F): N 120.002 120.002 124.959 -4.957 RESID 485 (F): HA 4.735 4.735 5.608 -0.873 RESID 485 (F): CA 57.371 57.371 56.359 1.012 RESID 485 (F): CB 43.341 43.341 42.175 1.166 RESID 485 (F): H 8.343 8.343 8.375 -0.032 RESID 486 (K): N 126.958 126.958 128.289 -1.331 RESID 486 (K): HA 4.146 4.146 4.379 -0.233 RESID 486 (K): CA 56.021 56.021 54.291 1.730 RESID 486 (K): CB 36.627 36.627 35.441 1.185 RESID 486 (K): H 7.970 7.970 8.779 -0.809 RESID 487 (F): N 125.035 125.035 119.381 5.654 RESID 487 (F): HA 4.473 4.473 4.924 -0.451 RESID 487 (F): CA 59.255 59.255 54.722 4.533 RESID 487 (F): CB 40.457 40.457 40.599 -0.142 RESID 487 (F): H 8.775 8.775 7.206 1.569 RESID 492 (K): N 114.927 114.927 118.477 -3.550 RESID 492 (K): CB 32.956 32.956 32.244 0.712 RESID 492 (K): H 8.096 8.096 8.102 -0.006 RESID 493 (M): N 112.539 112.539 114.696 -2.157 RESID 493 (M): HA 5.230 5.230 4.885 0.345 RESID 493 (M): CA 53.413 53.413 54.541 -1.128 RESID 493 (M): CB 32.195 32.195 37.170 -4.976 RESID 493 (M): H 7.738 7.738 7.741 -0.003 RESID 494 (A): N 119.907 119.907 119.985 -0.078 RESID 494 (A): CB 24.557 24.557 22.459 2.098 RESID 494 (A): H 8.758 8.758 8.705 0.053 RESID 495 (L): N 118.547 118.547 116.000 2.547 RESID 495 (L): HA 4.430 4.430 5.263 -0.833 RESID 495 (L): CA 55.205 55.205 53.748 1.457 RESID 495 (L): CB 45.542 45.542 45.676 -0.134 RESID 495 (L): H 8.263 8.263 8.592 -0.329 RESID 496 (L): N 120.496 120.496 119.433 1.063 RESID 496 (L): HA 5.089 5.089 5.460 -0.371 RESID 496 (L): CA 52.949 52.949 53.845 -0.896 RESID 496 (L): CB 45.607 45.607 46.100 -0.493 RESID 496 (L): H 8.391 8.391 9.002 -0.611 RESID 497 (Q): N 127.280 127.280 120.596 6.684 RESID 497 (Q): HA 5.087 5.087 5.030 0.057 RESID 497 (Q): CA 54.147 54.147 54.549 -0.402 RESID 497 (Q): CB 32.584 32.584 31.824 0.760 RESID 497 (Q): H 8.728 8.728 8.421 0.307 RESID 498 (M): N 124.717 124.717 123.488 1.229 RESID 498 (M): HA 5.665 5.665 4.575 1.090 RESID 498 (M): CA 52.930 52.930 54.404 -1.474 RESID 498 (M): CB 31.133 31.133 33.868 -2.736 RESID 498 (M): H 8.678 8.678 8.532 0.146 RESID 499 (A): N 118.759 118.759 123.134 -4.375 RESID 499 (A): HA 3.912 3.912 4.290 -0.378 RESID 499 (A): CA 55.801 55.801 53.791 2.010 RESID 499 (A): CB 19.594 19.594 19.555 0.039 RESID 499 (A): H 8.139 8.139 8.763 -0.624 RESID 500 (T): N 99.768 99.768 108.451 -8.683 RESID 500 (T): HA 4.722 4.722 4.517 0.205 RESID 500 (T): CA 58.087 58.087 60.518 -2.431 RESID 500 (T): H 6.939 6.939 7.310 -0.371 RESID 501 (V): N 121.001 121.001 124.389 -3.388 RESID 501 (V): HA 3.372 3.372 3.920 -0.548 RESID 501 (V): CA 66.115 66.115 65.645 0.469 RESID 501 (V): CB 31.556 31.556 32.073 -0.517 RESID 501 (V): H 8.712 8.712 8.647 0.065 RESID 502 (E): N 118.994 118.994 119.946 -0.952 RESID 502 (E): HA 3.891 3.891 4.163 -0.272 RESID 502 (E): CA 61.141 61.141 59.506 1.635 RESID 502 (E): CB 29.023 29.023 28.883 0.140 RESID 502 (E): H 8.602 8.602 8.197 0.405 RESID 503 (E): N 118.481 118.481 120.153 -1.672 RESID 503 (E): HA 3.936 3.936 4.195 -0.259 RESID 503 (E): CA 58.747 58.747 58.918 -0.171 RESID 503 (E): CB 28.055 28.055 29.283 -1.228 RESID 503 (E): H 7.921 7.921 8.740 -0.819 RESID 504 (A): N 124.527 124.527 123.956 0.571 RESID 504 (A): HA 4.186 4.186 4.167 0.019 RESID 504 (A): CA 55.880 55.880 55.535 0.345 RESID 504 (A): CB 19.569 19.569 18.606 0.963 RESID 504 (A): H 7.828 7.828 8.218 -0.390 RESID 505 (I): N 117.570 117.570 119.791 -2.221 RESID 505 (I): HA 3.593 3.593 3.989 -0.396 RESID 505 (I): CA 66.680 66.680 65.083 1.597 RESID 505 (I): CB 38.715 38.715 38.136 0.579 RESID 505 (I): H 8.648 8.648 8.598 0.050 RESID 506 (Q): N 115.758 115.758 119.291 -3.533 RESID 506 (Q): HA 3.696 3.696 4.144 -0.448 RESID 506 (Q): CA 58.302 58.302 58.352 -0.050 RESID 506 (Q): CB 28.270 28.270 28.236 0.034 RESID 506 (Q): H 7.389 7.389 8.337 -0.948 RESID 507 (A): N 117.991 117.991 123.748 -5.757 RESID 507 (A): HA 3.925 3.925 4.154 -0.229 RESID 507 (A): CA 55.336 55.336 55.471 -0.135 RESID 507 (A): CB 18.673 18.673 18.674 -0.000 RESID 507 (A): H 8.046 8.046 8.187 -0.141 RESID 508 (L): N 119.278 119.278 117.577 1.701 RESID 508 (L): HA 3.592 3.592 4.184 -0.592 RESID 508 (L): CA 60.597 60.597 57.572 3.025 RESID 508 (L): CB 42.028 42.028 40.623 1.405 RESID 508 (L): H 8.303 8.303 8.353 -0.050 RESID 509 (I): N 116.682 116.682 121.436 -4.754 RESID 509 (I): HA 3.397 3.397 3.691 -0.294 RESID 509 (I): CA 66.254 66.254 66.043 0.211 RESID 509 (I): CB 38.282 38.282 37.860 0.422 RESID 509 (I): H 7.923 7.923 8.212 -0.289 RESID 510 (D): N 116.726 116.726 119.854 -3.128 RESID 510 (D): HA 4.517 4.517 4.494 0.023 RESID 510 (D): CA 57.409 57.409 56.858 0.551 RESID 510 (D): CB 41.673 41.673 41.374 0.298 RESID 510 (D): H 7.985 7.985 8.005 -0.020 RESID 511 (L): N 115.930 115.930 118.307 -2.377 RESID 511 (L): HA 4.516 4.516 4.591 -0.075 RESID 511 (L): CA 54.594 54.594 54.657 -0.063 RESID 511 (L): CB 42.305 42.305 41.968 0.337 RESID 511 (L): H 8.486 8.486 8.049 0.437 RESID 512 (H): N 120.091 120.091 119.491 0.600 RESID 512 (H): HA 4.333 4.333 4.024 0.309 RESID 512 (H): CA 60.213 60.213 59.225 0.988 RESID 512 (H): CB 30.717 30.717 29.971 0.746 RESID 512 (H): H 8.426 8.426 7.900 0.526 RESID 513 (N): N 123.067 123.067 114.299 8.768 RESID 513 (N): HA 4.058 4.058 4.793 -0.735 RESID 513 (N): CA 55.184 55.184 52.134 3.050 RESID 513 (N): CB 39.154 39.154 38.795 0.359 RESID 513 (N): H 8.513 8.513 7.827 0.686 RESID 514 (Y): N 122.626 122.626 121.502 1.124 RESID 514 (Y): HA 3.901 3.901 4.689 -0.788 RESID 514 (Y): CA 60.423 60.423 56.989 3.434 RESID 514 (Y): CB 40.096 40.096 38.396 1.700 RESID 514 (Y): H 8.179 8.179 7.538 0.641 RESID 515 (N): N 124.311 124.311 119.906 4.405 RESID 515 (N): HA 3.976 3.976 4.792 -0.816 RESID 515 (N): CA 53.133 53.133 53.337 -0.204 RESID 515 (N): CB 36.664 36.664 39.915 -3.251 RESID 515 (N): H 7.942 7.942 8.556 -0.614 RESID 516 (L): N 126.151 126.151 118.884 7.267 RESID 516 (L): HA 4.292 4.292 4.131 0.161 RESID 516 (L): CA 54.941 54.941 55.236 -0.295 RESID 516 (L): CB 42.681 42.681 39.097 3.584 RESID 516 (L): H 8.227 8.227 8.430 -0.203 RESID 517 (G): N 106.864 106.864 104.860 2.004 RESID 517 (G): CA 44.123 44.123 44.496 -0.373 RESID 517 (G): H 7.724 7.724 7.674 0.050 RESID 518 (E): N 116.706 116.706 119.587 -2.881 RESID 518 (E): HA 3.790 3.790 4.125 -0.335 RESID 518 (E): CA 57.430 57.430 58.301 -0.871 RESID 518 (E): CB 27.806 27.806 29.236 -1.430 RESID 518 (E): H 8.788 8.788 8.935 -0.147 RESID 519 (N): N 112.693 112.693 114.004 -1.311 RESID 519 (N): HA 4.070 4.070 4.477 -0.407 RESID 519 (N): CA 54.406 54.406 52.199 2.207 RESID 519 (N): CB 37.807 37.807 38.694 -0.887 RESID 519 (N): H 8.747 8.747 7.825 0.922 RESID 520 (H): N 117.678 117.678 115.257 2.421 RESID 520 (H): HA 4.512 4.512 4.184 0.328 RESID 520 (H): CA 55.764 55.764 56.844 -1.081 RESID 520 (H): CB 28.746 28.746 26.554 2.192 RESID 520 (H): H 7.777 7.777 7.718 0.059 RESID 521 (H): N 120.985 120.985 115.491 5.494 RESID 521 (H): HA 4.838 4.838 4.185 0.653 RESID 521 (H): CA 54.557 54.557 56.228 -1.671 RESID 521 (H): CB 28.853 28.853 29.062 -0.209 RESID 521 (H): H 8.348 8.348 8.279 0.069 RESID 522 (L): HA 4.215 4.215 4.158 0.057 RESID 522 (L): CA 55.175 55.175 57.517 -2.342 RESID 522 (L): CB 43.513 43.513 42.372 1.141 RESID 523 (R): N 125.142 125.142 112.534 12.608 RESID 523 (R): HA 5.185 5.185 4.491 0.694 RESID 523 (R): CA 54.569 54.569 54.644 -0.075 RESID 523 (R): CB 31.066 31.066 32.203 -1.137 RESID 523 (R): H 8.390 8.390 7.979 0.411 RESID 524 (V): N 126.763 126.763 120.184 6.579 RESID 524 (V): HA 4.959 4.959 5.080 -0.121 RESID 524 (V): CA 61.518 61.518 60.863 0.655 RESID 524 (V): CB 34.226 34.226 34.550 -0.324 RESID 524 (V): H 10.635 10.635 8.120 2.515 RESID 525 (S): N 121.217 121.217 119.231 1.986 RESID 525 (S): HA 4.280 4.280 4.379 -0.099 RESID 525 (S): CA 56.945 56.945 56.349 0.596 RESID 525 (S): CB 65.588 65.588 65.120 0.468 RESID 525 (S): H 8.981 8.981 9.004 -0.023 RESID 526 (F): N 118.805 118.805 120.043 -1.238 RESID 526 (F): HA 4.909 4.909 5.077 -0.168 RESID 526 (F): CA 58.345 58.345 59.323 -0.978 RESID 526 (F): CB 39.681 39.681 39.821 -0.140 RESID 526 (F): H 7.861 7.861 8.334 -0.473 RESID 527 (S): N 111.583 111.583 114.555 -2.972 RESID 527 (S): HA 4.308 4.308 4.719 -0.411 RESID 527 (S): CA 56.622 56.622 56.520 0.102 RESID 527 (S): CB 64.804 64.804 64.716 0.088 RESID 527 (S): H 8.308 8.308 8.348 -0.040 RESID 528 (K): N 125.762 125.762 122.846 2.916 RESID 528 (K): HA 3.935 3.935 4.243 -0.308 RESID 528 (K): CA 56.234 56.234 57.231 -0.997 RESID 528 (K): CB 32.598 32.598 32.816 -0.218 RESID 528 (K): H 7.676 7.676 8.578 -0.902 RESID 529 (S): N 115.630 115.630 115.526 0.104 RESID 529 (S): HA 4.356 4.356 4.476 -0.120 RESID 529 (S): CA 58.359 58.359 59.271 -0.912 RESID 529 (S): CB 64.509 64.509 63.798 0.711 RESID 529 (S): H 8.056 8.056 7.680 0.376 RESID 530 (T): N 113.182 113.182 110.292 2.890 RESID 530 (T): HA 4.338 4.338 4.738 -0.400 RESID 530 (T): CA 60.579 60.579 60.325 0.254 RESID 530 (T): CB 70.753 70.753 71.046 -0.294 RESID 530 (T): H 7.895 7.895 8.202 -0.307 N HA C CA CB H RESID 333 (S): 2.242 -0.075 ----- -2.559 1.194 -0.269 RESID 334 (A): 5.966 -0.308 ----- 0.071 -0.964 0.439 RESID 335 (G): 1.215 ----- ----- 0.183 ----- 0.039 RESID 336 (G): -1.437 ----- ----- 0.021 ----- 0.211 RESID 337 (N): -2.556 -0.100 ----- 0.889 -2.226 -0.791 RESID 338 (T): -1.942 -0.164 ----- -1.149 1.243 0.279 RESID 339 (V): 8.819 ----- ----- ----- -3.884 1.255 RESID 340 (L): 3.380 0.072 ----- -1.709 -0.914 0.284 RESID 341 (L): -5.308 0.132 ----- 0.398 -1.501 0.200 RESID 342 (V): 10.020 0.149 ----- -0.220 -1.568 0.740 RESID 343 (S): 2.448 0.305 ----- 1.073 0.304 0.508 RESID 344 (N): -2.257 -0.045 ----- 0.478 1.172 -0.568 RESID 345 (L): -4.864 -0.156 ----- -0.757 -0.042 0.910 RESID 346 (N): -0.676 -0.290 ----- -0.638 -0.514 0.007 RESID 347 (E): 9.489 -0.070 ----- 1.218 0.892 0.486 RESID 348 (E): -0.129 -0.306 ----- 0.818 -0.534 -0.792 RESID 349 (M): -1.931 -0.205 ----- -1.620 -0.525 -1.142 RESID 350 (V): -6.081 -0.139 ----- 0.828 2.161 0.070 RESID 351 (T): -5.579 0.452 ----- -4.559 ----- -0.791 RESID 352 (P): ----- -0.417 ----- 4.250 ----- ----- RESID 353 (Q): -3.198 0.348 ----- 0.562 -0.007 -0.497 RESID 354 (S): -1.325 0.112 ----- -1.244 0.651 -0.090 RESID 355 (L): -0.183 0.033 ----- -0.322 0.789 -0.289 RESID 356 (F): -0.360 -0.479 ----- 1.029 -0.303 0.884 RESID 357 (T): -0.627 -0.006 ----- 1.219 0.119 0.009 RESID 358 (L): -5.239 0.066 ----- 0.240 1.448 0.003 RESID 359 (F): 0.083 -0.508 ----- 1.398 -0.909 0.491 RESID 360 (G): 0.650 ----- ----- -0.082 ----- -0.263 RESID 361 (V): -2.363 -0.659 ----- 1.339 -0.207 -0.550 RESID 362 (Y): -6.570 -0.164 ----- -0.532 2.439 -0.921 RESID 363 (G): -0.570 ----- ----- -0.333 ----- 0.329 RESID 364 (D): -2.389 -0.109 ----- -1.346 ----- 0.131 RESID 366 (Q): 0.291 -0.181 ----- -0.915 -1.327 0.606 RESID 367 (R): -1.952 0.709 ----- 1.493 1.023 -0.518 RESID 368 (V): 0.949 0.141 ----- -0.034 0.889 -0.131 RESID 369 (K): 4.486 0.165 ----- -1.046 ----- 0.202 RESID 370 (I): 7.009 -0.254 ----- 2.844 -3.133 0.140 RESID 371 (L): 3.913 -0.862 ----- 1.001 ----- -0.894 RESID 376 (D): -4.360 -0.440 ----- -1.398 -0.203 -0.178 RESID 377 (S): 0.275 0.552 ----- 0.735 0.882 -0.024 RESID 378 (A): -0.881 0.363 ----- -1.405 2.389 0.385 RESID 379 (L): -1.461 0.237 ----- -2.142 -2.473 0.365 RESID 380 (I): -3.451 -0.041 ----- 0.190 -1.611 -0.114 RESID 381 (Q): 5.898 0.131 ----- -0.341 -0.668 -0.007 RESID 382 (M): 4.382 0.452 ----- -1.042 -4.538 0.242 RESID 383 (A): -3.377 -0.279 ----- 2.577 0.861 -1.155 RESID 384 (D): -9.258 0.146 ----- -1.937 3.112 -1.163 RESID 385 (G): -0.420 ----- ----- 0.360 ----- 0.073 RESID 386 (N): 8.234 -0.338 ----- 2.606 -1.539 0.111 RESID 387 (Q): 3.036 -0.640 ----- 1.835 ----- 0.401 RESID 388 (S): -4.442 -0.218 ----- 0.657 -1.996 -0.718 RESID 389 (Q): -2.220 -0.459 ----- 0.976 0.814 -1.298 RESID 390 (L): -2.463 -0.377 ----- 0.556 2.008 -0.115 RESID 391 (A): -3.561 -0.574 ----- -0.236 0.093 -0.358 RESID 392 (M): -4.086 -0.580 ----- 1.903 1.153 -0.165 RESID 393 (N): -2.415 -0.325 ----- -0.086 -0.691 -0.232 RESID 394 (H): -2.682 0.058 ----- -1.163 1.074 -0.952 RESID 395 (L): -2.165 -0.035 ----- 0.446 0.267 -0.209 RESID 396 (N): -5.129 -0.559 ----- 1.805 0.663 -0.715 RESID 397 (G): 8.637 ----- ----- 0.397 ----- 0.843 RESID 398 (Q): -3.215 0.150 ----- -1.930 -1.717 -0.326 RESID 399 (K): 0.295 0.592 ----- -1.671 2.692 0.437 RESID 400 (M): 7.095 -0.174 ----- -1.437 1.858 0.786 RESID 401 (Y): 12.708 -0.192 ----- -0.040 -4.536 2.301 RESID 402 (G): -4.251 ----- ----- 0.828 ----- 0.937 RESID 403 (K): 2.079 -0.074 ----- -1.035 0.527 -0.088 RESID 404 (I): -1.614 0.033 ----- -0.331 -0.467 -0.542 RESID 405 (I): 5.193 ----- ----- ----- 2.856 1.267 RESID 406 (R): -3.095 0.560 ----- -2.610 0.424 0.243 RESID 407 (V): -1.488 0.009 ----- 0.107 -2.050 0.774 RESID 408 (T): 1.857 0.164 ----- -1.183 0.393 -0.071 RESID 409 (L): -1.875 0.189 ----- 0.166 0.767 -0.312 RESID 410 (S): -0.474 0.054 ----- -2.065 0.249 0.053 RESID 414 (T): -2.151 -0.069 ----- -1.868 1.659 -0.595 RESID 415 (V): 0.381 -0.129 ----- -1.632 -0.233 0.162 RESID 416 (Q): 6.986 -0.269 ----- -0.147 0.732 0.106 RESID 417 (L): 3.259 0.309 ----- -2.497 0.312 0.199 RESID 418 (P): ----- -0.030 ----- -0.636 -0.241 ----- RESID 419 (R): 0.260 -0.180 ----- 1.016 -0.133 0.404 RESID 420 (E): 1.060 -0.075 ----- -0.816 0.014 -0.280 RESID 421 (G): 4.904 ----- ----- 0.788 ----- 0.396 RESID 422 (L): 0.401 -0.723 ----- 0.837 0.356 -0.111 RESID 423 (D): 0.628 0.217 ----- -1.781 0.610 -0.266 RESID 424 (D): 6.283 0.117 ----- -0.790 0.435 -0.164 RESID 425 (Q): 0.374 -0.448 ----- -0.340 -4.309 0.206 RESID 426 (G): -1.574 ----- ----- -0.206 ----- -0.091 RESID 427 (L): -1.083 -0.191 ----- -0.098 2.039 -0.300 RESID 428 (T): 4.040 0.575 ----- -0.041 -1.804 0.559 RESID 429 (K): 3.566 -0.524 ----- -1.469 -0.846 -0.091 RESID 430 (D): 1.757 -0.098 ----- 0.532 2.531 -0.450 RESID 431 (F): 2.923 0.273 ----- 0.066 3.498 0.598 RESID 432 (G): -0.580 ----- ----- 0.302 ----- 0.595 RESID 433 (N): -1.344 0.230 ----- -0.255 -0.659 0.943 RESID 434 (S): -0.091 0.067 ----- -2.536 1.895 -1.286 RESID 435 (P): ----- 0.339 ----- -0.431 ----- ----- RESID 436 (L): 5.995 -0.964 ----- 0.724 -0.815 0.753 RESID 437 (H): 3.691 -1.098 ----- 0.974 -0.324 -0.496 RESID 438 (R): 2.478 ----- ----- ----- ----- 0.705 RESID 439 (F): -4.802 -0.513 ----- -0.003 -2.817 0.655 RESID 443 (G): -1.850 ----- ----- -0.933 ----- -0.451 RESID 449 (N): 6.423 ----- ----- ----- ----- -0.821 RESID 450 (I): 9.400 -0.618 ----- 1.141 -4.164 0.486 RESID 451 (F): 5.476 ----- ----- ----- -0.972 -0.109 RESID 453 (P): ----- -0.855 ----- 0.801 ----- ----- RESID 454 (S): 2.160 -0.051 ----- -1.736 1.132 -0.810 RESID 455 (A): -3.407 -0.534 ----- 0.198 -1.413 -0.330 RESID 456 (T): -2.788 -0.536 ----- 0.232 -2.304 0.458 RESID 457 (L): 2.989 0.202 ----- -2.219 1.619 -0.020 RESID 458 (H): -4.453 0.070 ----- -1.760 0.754 -0.272 RESID 459 (L): 7.622 0.243 ----- -0.112 -1.465 0.562 RESID 460 (S): -3.996 0.465 ----- -0.679 1.750 0.124 RESID 461 (N): -3.029 -0.376 ----- -0.533 -0.229 -0.025 RESID 462 (I): 2.466 -0.276 ----- 0.523 0.539 0.069 RESID 464 (P): ----- -0.136 ----- -0.309 -0.110 ----- RESID 465 (S): -4.392 -0.431 ----- 0.484 -0.718 -0.712 RESID 466 (V): 2.819 -0.189 ----- 1.600 -0.693 0.026 RESID 467 (A): -0.977 0.133 ----- -1.367 0.781 1.153 RESID 468 (E): 2.398 -0.825 ----- 0.506 -1.094 0.220 RESID 469 (E): -0.856 -0.497 ----- 1.799 -0.045 0.563 RESID 470 (D): -1.065 -0.521 ----- 1.934 -2.934 -0.948 RESID 471 (L): -3.757 0.061 ----- -0.146 ----- -1.511 RESID 472 (R): -0.266 -0.828 ----- 1.600 1.083 0.211 RESID 473 (T): -1.338 -0.265 ----- 1.318 0.290 0.240 RESID 474 (L): -0.751 -0.295 ----- 0.036 1.041 -0.259 RESID 475 (F): -4.011 -0.683 ----- 2.682 -0.040 -0.663 RESID 476 (A): 5.150 0.858 ----- 1.243 0.033 0.931 RESID 477 (N): 2.697 -0.252 ----- 1.594 -1.896 0.162 RESID 478 (T): -4.273 0.047 ----- -1.349 1.491 -0.235 RESID 479 (G): -1.069 ----- ----- 0.127 ----- 0.177 RESID 480 (G): -3.086 ----- ----- -0.478 ----- -0.781 RESID 481 (T): 2.564 -0.524 ----- -0.399 2.201 0.734 RESID 482 (V): 2.844 -0.137 ----- 0.488 -2.871 0.976 RESID 483 (K): 8.122 0.261 ----- -1.197 3.251 1.159 RESID 484 (A): -4.119 0.285 ----- -0.866 2.555 0.111 RESID 485 (F): -4.957 -0.873 ----- 1.012 1.166 -0.032 RESID 486 (K): -1.331 -0.233 ----- 1.730 1.185 -0.809 RESID 487 (F): 5.654 -0.451 ----- 4.533 -0.142 1.569 RESID 492 (K): -3.550 ----- ----- ----- 0.712 -0.006 RESID 493 (M): -2.157 0.345 ----- -1.128 -4.976 -0.003 RESID 494 (A): -0.078 ----- ----- ----- 2.098 0.053 RESID 495 (L): 2.547 -0.833 ----- 1.457 -0.134 -0.329 RESID 496 (L): 1.063 -0.371 ----- -0.896 -0.493 -0.611 RESID 497 (Q): 6.684 0.057 ----- -0.402 0.760 0.307 RESID 498 (M): 1.229 1.090 ----- -1.474 -2.736 0.146 RESID 499 (A): -4.375 -0.378 ----- 2.010 0.039 -0.624 RESID 500 (T): -8.683 0.205 ----- -2.431 ----- -0.371 RESID 501 (V): -3.388 -0.548 ----- 0.469 -0.517 0.065 RESID 502 (E): -0.952 -0.272 ----- 1.635 0.140 0.405 RESID 503 (E): -1.672 -0.259 ----- -0.171 -1.228 -0.819 RESID 504 (A): 0.571 0.019 ----- 0.345 0.963 -0.390 RESID 505 (I): -2.221 -0.396 ----- 1.597 0.579 0.050 RESID 506 (Q): -3.533 -0.448 ----- -0.050 0.034 -0.948 RESID 507 (A): -5.757 -0.229 ----- -0.135 -0.000 -0.141 RESID 508 (L): 1.701 -0.592 ----- 3.025 1.405 -0.050 RESID 509 (I): -4.754 -0.294 ----- 0.211 0.422 -0.289 RESID 510 (D): -3.128 0.023 ----- 0.551 0.298 -0.020 RESID 511 (L): -2.377 -0.075 ----- -0.063 0.337 0.437 RESID 512 (H): 0.600 0.309 ----- 0.988 0.746 0.526 RESID 513 (N): 8.768 -0.735 ----- 3.050 0.359 0.686 RESID 514 (Y): 1.124 -0.788 ----- 3.434 1.700 0.641 RESID 515 (N): 4.405 -0.816 ----- -0.204 -3.251 -0.614 RESID 516 (L): 7.267 0.161 ----- -0.295 3.584 -0.203 RESID 517 (G): 2.004 ----- ----- -0.373 ----- 0.050 RESID 518 (E): -2.881 -0.335 ----- -0.871 -1.430 -0.147 RESID 519 (N): -1.311 -0.407 ----- 2.207 -0.887 0.922 RESID 520 (H): 2.421 0.328 ----- -1.081 2.192 0.059 RESID 521 (H): 5.494 0.653 ----- -1.671 -0.209 0.069 RESID 522 (L): ----- 0.057 ----- -2.342 1.141 ----- RESID 523 (R): 12.608 0.694 ----- -0.075 -1.137 0.411 RESID 524 (V): 6.579 -0.121 ----- 0.655 -0.324 2.515 RESID 525 (S): 1.986 -0.099 ----- 0.596 0.468 -0.023 RESID 526 (F): -1.238 -0.168 ----- -0.978 -0.140 -0.473 RESID 527 (S): -2.972 -0.411 ----- 0.102 0.088 -0.040 RESID 528 (K): 2.916 -0.308 ----- -0.997 -0.218 -0.902 RESID 529 (S): 0.104 -0.120 ----- -0.912 0.711 0.376 RESID 530 (T): 2.890 -0.400 ----- 0.254 -0.294 -0.307 DATA CS_STAT_INFO N RMS: 4.157 ppm Count: 171 Average Difference: -0.390 +/- 4.151 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 184 Average Difference: 0.121 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.394 ppm Count: 170 Average Difference: -0.039 +/- 1.398 ppm DATA CS_STAT_INFO CB RMS: 1.643 ppm Count: 151 Average Difference: 0.023 +/- 1.648 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 171 Average Difference: -0.028 +/- 0.624 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 332 (V): N 118.436 118.436 114.560 3.876 RESID 332 (V): HA 4.090 4.090 4.532 -0.442 RESID 332 (V): CA 62.221 62.221 60.405 1.816 RESID 332 (V): CB 32.555 32.555 35.252 -2.696 RESID 332 (V): H 8.152 8.152 7.919 0.233 RESID 333 (S): N 118.633 118.633 116.789 1.844 RESID 333 (S): HA 4.393 4.393 4.334 0.059 RESID 333 (S): CA 57.748 57.748 59.494 -1.746 RESID 333 (S): CB 63.948 63.948 62.975 0.973 RESID 333 (S): H 8.330 8.330 8.683 -0.353 RESID 334 (A): N 125.671 125.671 120.903 4.768 RESID 334 (A): HA 4.280 4.280 4.607 -0.327 RESID 334 (A): CA 52.671 52.671 52.258 0.414 RESID 334 (A): CB 19.334 19.334 20.241 -0.906 RESID 334 (A): H 8.302 8.302 7.653 0.649 RESID 335 (G): N 106.835 106.835 105.727 1.108 RESID 335 (G): CA 45.204 45.204 44.675 0.528 RESID 335 (G): H 8.216 8.216 8.267 -0.051 RESID 336 (G): N 107.412 107.412 108.490 -1.078 RESID 336 (G): CA 45.221 45.221 45.583 -0.362 RESID 336 (G): H 8.117 8.117 8.173 -0.056 RESID 337 (N): N 116.088 116.088 119.188 -3.100 RESID 337 (N): HA 4.771 4.771 4.867 -0.096 RESID 337 (N): CA 53.610 53.610 53.131 0.479 RESID 337 (N): CB 37.748 37.748 41.262 -3.514 RESID 337 (N): H 8.468 8.468 9.262 -0.794 RESID 338 (T): N 107.842 107.842 111.798 -3.956 RESID 338 (T): HA 3.999 3.999 4.026 -0.027 RESID 338 (T): CA 62.393 62.393 63.925 -1.532 RESID 338 (T): CB 69.303 69.303 67.769 1.534 RESID 338 (T): H 8.064 8.064 8.245 -0.181 RESID 339 (V): N 121.584 121.584 112.466 9.118 RESID 339 (V): CB 32.196 32.196 35.628 -3.432 RESID 339 (V): H 8.432 8.432 7.393 1.039 RESID 340 (L): N 127.153 127.153 122.865 4.288 RESID 340 (L): HA 4.776 4.776 4.692 0.084 RESID 340 (L): CA 52.754 52.754 54.425 -1.671 RESID 340 (L): CB 44.527 44.527 45.531 -1.004 RESID 340 (L): H 9.169 9.169 8.584 0.585 RESID 341 (L): N 122.293 122.293 127.801 -5.508 RESID 341 (L): HA 5.043 5.043 4.910 0.133 RESID 341 (L): CA 53.937 53.937 53.572 0.365 RESID 341 (L): CB 43.440 43.440 44.740 -1.300 RESID 341 (L): H 9.002 9.002 8.786 0.216 RESID 342 (V): N 128.575 128.575 119.804 8.771 RESID 342 (V): HA 5.284 5.284 5.147 0.137 RESID 342 (V): CA 59.533 59.533 59.627 -0.094 RESID 342 (V): CB 33.631 33.631 35.022 -1.391 RESID 342 (V): H 9.443 9.443 8.629 0.814 RESID 343 (S): N 119.193 119.193 117.993 1.200 RESID 343 (S): HA 5.434 5.434 5.117 0.317 RESID 343 (S): CA 57.054 57.054 55.319 1.735 RESID 343 (S): CB 66.320 66.320 65.213 1.107 RESID 343 (S): H 9.365 9.365 8.813 0.552 RESID 344 (N): N 116.394 116.394 118.919 -2.525 RESID 344 (N): HA 4.331 4.331 4.367 -0.036 RESID 344 (N): CA 54.458 54.458 53.884 0.574 RESID 344 (N): CB 39.089 39.089 37.736 1.353 RESID 344 (N): H 8.072 8.072 8.623 -0.551 RESID 345 (L): N 111.879 111.879 116.816 -4.937 RESID 345 (L): HA 4.143 4.143 4.312 -0.169 RESID 345 (L): CA 53.770 53.770 54.468 -0.698 RESID 345 (L): CB 42.368 42.368 42.449 -0.081 RESID 345 (L): H 8.658 8.658 7.801 0.857 RESID 346 (N): N 115.665 115.665 116.091 -0.426 RESID 346 (N): HA 4.413 4.413 4.742 -0.329 RESID 346 (N): CA 52.409 52.409 52.941 -0.532 RESID 346 (N): CB 38.190 38.190 38.866 -0.676 RESID 346 (N): H 8.315 8.315 8.313 0.002 RESID 347 (E): N 126.441 126.441 117.053 9.388 RESID 347 (E): HA 3.837 3.837 3.839 -0.002 RESID 347 (E): CA 58.990 58.990 57.778 1.212 RESID 347 (E): CB 29.510 29.510 28.513 0.997 RESID 347 (E): H 9.104 9.104 8.648 0.456 RESID 348 (E): N 114.766 114.766 115.026 -0.260 RESID 348 (E): HA 4.130 4.130 4.396 -0.266 RESID 348 (E): CA 57.573 57.573 56.812 0.761 RESID 348 (E): CB 30.426 30.426 30.943 -0.517 RESID 348 (E): H 7.785 7.785 8.644 -0.859 RESID 349 (M): N 112.793 112.793 114.076 -1.283 RESID 349 (M): HA 4.384 4.384 4.536 -0.152 RESID 349 (M): CA 54.717 54.717 56.132 -1.415 RESID 349 (M): CB 34.761 34.761 35.036 -0.275 RESID 349 (M): H 6.924 6.924 8.098 -1.174 RESID 350 (V): N 116.816 116.816 123.414 -6.598 RESID 350 (V): HA 3.835 3.835 4.061 -0.226 RESID 350 (V): CA 64.331 64.331 63.348 0.983 RESID 350 (V): CB 31.894 31.894 29.268 2.626 RESID 350 (V): H 7.763 7.763 7.794 -0.031 RESID 351 (T): N 112.273 112.273 117.368 -5.095 RESID 351 (T): HA 4.876 4.876 4.439 0.437 RESID 351 (T): CA 58.264 58.264 63.222 -4.958 RESID 351 (T): H 7.292 7.292 8.085 -0.793 RESID 352 (P): HA 4.189 4.189 4.660 -0.471 RESID 352 (P): CA 66.940 66.940 62.462 4.478 RESID 353 (Q): N 114.210 114.210 118.058 -3.848 RESID 353 (Q): HA 4.033 4.033 4.032 0.002 RESID 353 (Q): CA 59.273 59.273 59.283 -0.010 RESID 353 (Q): CB 27.519 27.519 27.440 0.079 RESID 353 (Q): H 8.345 8.345 8.893 -0.548 RESID 354 (S): N 115.284 115.284 115.236 0.048 RESID 354 (S): HA 4.414 4.414 4.390 0.024 RESID 354 (S): CA 60.544 60.544 61.476 -0.932 RESID 354 (S): CB 63.176 63.176 62.975 0.201 RESID 354 (S): H 8.188 8.188 8.401 -0.213 RESID 355 (L): N 120.373 120.373 120.736 -0.363 RESID 355 (L): HA 4.199 4.199 4.205 -0.006 RESID 355 (L): CA 57.690 57.690 58.142 -0.452 RESID 355 (L): CB 41.912 41.912 41.218 0.694 RESID 355 (L): H 7.207 7.207 7.689 -0.482 RESID 356 (F): N 119.330 119.330 117.665 1.665 RESID 356 (F): HA 3.654 3.654 4.330 -0.676 RESID 356 (F): CA 61.539 61.539 61.915 -0.376 RESID 356 (F): CB 38.299 38.299 38.325 -0.026 RESID 356 (F): H 8.386 8.386 8.072 0.314 RESID 357 (T): N 114.690 114.690 114.984 -0.294 RESID 357 (T): HA 3.460 3.460 4.226 -0.766 RESID 357 (T): CA 66.041 66.041 64.452 1.589 RESID 357 (T): CB 68.582 68.582 68.813 -0.231 RESID 357 (T): H 8.409 8.409 8.413 -0.004 RESID 358 (L): N 118.626 118.626 123.988 -5.362 RESID 358 (L): HA 3.920 3.920 4.009 -0.089 RESID 358 (L): CA 58.493 58.493 58.503 -0.010 RESID 358 (L): CB 42.853 42.853 41.425 1.428 RESID 358 (L): H 7.857 7.857 8.080 -0.223 RESID 359 (F): N 113.525 113.525 115.059 -1.534 RESID 359 (F): HA 3.808 3.808 4.432 -0.624 RESID 359 (F): CA 61.696 61.696 60.808 0.888 RESID 359 (F): CB 37.617 37.617 38.651 -1.034 RESID 359 (F): H 8.560 8.560 8.253 0.307 RESID 360 (G): N 107.015 107.015 105.518 1.497 RESID 360 (G): CA 45.118 45.118 45.986 -0.868 RESID 360 (G): H 7.369 7.369 7.909 -0.540 RESID 361 (V): N 117.398 117.398 120.483 -3.085 RESID 361 (V): HA 3.130 3.130 4.254 -1.124 RESID 361 (V): CA 65.171 65.171 64.234 0.937 RESID 361 (V): CB 32.535 32.535 33.274 -0.739 RESID 361 (V): H 6.841 6.841 7.828 -0.987 RESID 362 (Y): N 111.888 111.888 118.260 -6.372 RESID 362 (Y): HA 4.292 4.292 4.585 -0.293 RESID 362 (Y): CA 59.403 59.403 60.169 -0.766 RESID 362 (Y): CB 40.764 40.764 38.330 2.434 RESID 362 (Y): H 7.156 7.156 8.394 -1.238 RESID 363 (G): N 103.160 103.160 105.907 -2.747 RESID 363 (G): CA 43.894 43.894 44.750 -0.856 RESID 363 (G): H 7.473 7.473 7.588 -0.115 RESID 364 (D): N 116.898 116.898 119.759 -2.861 RESID 364 (D): HA 4.384 4.384 4.854 -0.470 RESID 364 (D): CA 52.647 52.647 52.551 0.096 RESID 364 (D): H 8.083 8.083 8.492 -0.409 RESID 366 (Q): N 125.155 125.155 127.052 -1.897 RESID 366 (Q): HA 4.317 4.317 4.342 -0.025 RESID 366 (Q): CA 56.211 56.211 58.210 -1.999 RESID 366 (Q): CB 29.211 29.211 29.887 -0.676 RESID 366 (Q): H 9.638 9.638 8.866 0.772 RESID 367 (R): N 112.164 112.164 114.616 -2.452 RESID 367 (R): HA 5.321 5.321 4.537 0.784 RESID 367 (R): CA 55.519 55.519 55.892 -0.373 RESID 367 (R): CB 35.695 35.695 34.489 1.206 RESID 367 (R): H 7.426 7.426 8.048 -0.622 RESID 368 (V): N 119.377 119.377 118.055 1.322 RESID 368 (V): HA 4.888 4.888 4.612 0.276 RESID 368 (V): CA 60.991 60.991 60.975 0.016 RESID 368 (V): CB 37.192 37.192 36.556 0.636 RESID 368 (V): H 8.564 8.564 8.660 -0.096 RESID 369 (K): N 126.587 126.587 122.297 4.290 RESID 369 (K): HA 5.035 5.035 4.660 0.375 RESID 369 (K): CA 54.619 54.619 55.765 -1.146 RESID 369 (K): H 9.065 9.065 8.867 0.198 RESID 370 (I): N 128.806 128.806 123.437 5.369 RESID 370 (I): HA 4.065 4.065 4.381 -0.316 RESID 370 (I): CA 62.798 62.798 58.483 4.315 RESID 370 (I): CB 37.505 37.505 39.803 -2.298 RESID 370 (I): H 8.832 8.832 8.939 -0.107 RESID 371 (L): N 127.476 127.476 124.809 2.667 RESID 371 (L): HA 3.937 3.937 4.495 -0.558 RESID 371 (L): CA 55.179 55.179 54.912 0.267 RESID 371 (L): H 8.020 8.020 8.656 -0.636 RESID 376 (D): N 113.413 113.413 117.319 -3.906 RESID 376 (D): HA 4.406 4.406 4.369 0.037 RESID 376 (D): CA 52.543 52.543 55.553 -3.010 RESID 376 (D): CB 41.506 41.506 39.839 1.667 RESID 376 (D): H 7.764 7.764 8.348 -0.584 RESID 377 (S): N 114.345 114.345 113.851 0.494 RESID 377 (S): HA 5.792 5.792 5.288 0.504 RESID 377 (S): CA 57.539 57.539 56.912 0.627 RESID 377 (S): CB 68.010 68.010 67.416 0.594 RESID 377 (S): H 8.378 8.378 8.094 0.284 RESID 378 (A): N 120.230 120.230 120.979 -0.749 RESID 378 (A): HA 5.170 5.170 4.748 0.422 RESID 378 (A): CA 50.108 50.108 51.453 -1.345 RESID 378 (A): CB 24.307 24.307 21.661 2.646 RESID 378 (A): H 9.189 9.189 8.753 0.436 RESID 379 (L): N 118.025 118.025 119.184 -1.159 RESID 379 (L): HA 5.450 5.450 5.280 0.170 RESID 379 (L): CA 52.336 52.336 54.274 -1.938 RESID 379 (L): CB 44.445 44.445 47.216 -2.771 RESID 379 (L): H 8.859 8.859 8.645 0.214 RESID 380 (I): N 119.985 119.985 123.748 -3.763 RESID 380 (I): HA 4.520 4.520 4.432 0.088 RESID 380 (I): CA 59.377 59.377 59.453 -0.076 RESID 380 (I): CB 40.730 40.730 41.981 -1.251 RESID 380 (I): H 8.842 8.842 8.888 -0.046 RESID 381 (Q): N 126.746 126.746 123.359 3.387 RESID 381 (Q): HA 4.956 4.956 4.766 0.190 RESID 381 (Q): CA 54.377 54.377 54.871 -0.494 RESID 381 (Q): CB 31.211 31.211 30.954 0.257 RESID 381 (Q): H 8.647 8.647 8.776 -0.129 RESID 382 (M): N 124.864 124.864 121.348 3.516 RESID 382 (M): HA 5.228 5.228 4.982 0.246 RESID 382 (M): CA 53.089 53.089 53.999 -0.910 RESID 382 (M): CB 32.829 32.829 37.621 -4.792 RESID 382 (M): H 8.870 8.870 8.627 0.243 RESID 383 (A): N 118.520 118.520 121.693 -3.173 RESID 383 (A): HA 4.004 4.004 4.296 -0.292 RESID 383 (A): CA 55.041 55.041 52.079 2.962 RESID 383 (A): CB 19.855 19.855 18.960 0.895 RESID 383 (A): H 7.535 7.535 8.673 -1.138 RESID 384 (D): N 107.044 107.044 115.189 -8.145 RESID 384 (D): HA 4.441 4.441 4.342 0.099 RESID 384 (D): CA 52.858 52.858 54.415 -1.557 RESID 384 (D): CB 42.160 42.160 38.952 3.208 RESID 384 (D): H 7.049 7.049 8.194 -1.145 RESID 385 (G): N 104.559 104.559 104.695 -0.136 RESID 385 (G): CA 45.869 45.869 45.500 0.369 RESID 385 (G): H 8.707 8.707 8.373 0.334 RESID 386 (N): N 121.978 121.978 115.882 6.096 RESID 386 (N): HA 4.459 4.459 4.821 -0.362 RESID 386 (N): CA 55.920 55.920 53.212 2.708 RESID 386 (N): CB 38.034 38.034 39.846 -1.812 RESID 386 (N): H 8.443 8.443 8.433 0.010 RESID 387 (Q): N 119.918 119.918 117.426 2.492 RESID 387 (Q): HA 3.860 3.860 4.634 -0.774 RESID 387 (Q): CA 59.168 59.168 57.382 1.786 RESID 387 (Q): H 8.608 8.608 8.328 0.280 RESID 388 (S): N 111.772 111.772 116.171 -4.399 RESID 388 (S): HA 4.063 4.063 4.435 -0.372 RESID 388 (S): CA 61.598 61.598 60.534 1.064 RESID 388 (S): CB 61.327 61.327 63.218 -1.891 RESID 388 (S): H 7.687 7.687 8.594 -0.907 RESID 389 (Q): N 119.765 119.765 120.666 -0.901 RESID 389 (Q): HA 3.757 3.757 4.253 -0.496 RESID 389 (Q): CA 59.390 59.390 58.511 0.879 RESID 389 (Q): CB 28.239 28.239 27.098 1.141 RESID 389 (Q): H 7.313 7.313 8.706 -1.393 RESID 390 (L): N 119.151 119.151 121.716 -2.565 RESID 390 (L): HA 3.809 3.809 4.143 -0.334 RESID 390 (L): CA 58.206 58.206 57.768 0.438 RESID 390 (L): CB 42.739 42.739 41.054 1.685 RESID 390 (L): H 7.873 7.873 8.164 -0.291 RESID 391 (A): N 117.955 117.955 121.647 -3.692 RESID 391 (A): HA 3.488 3.488 4.130 -0.642 RESID 391 (A): CA 55.101 55.101 55.360 -0.259 RESID 391 (A): CB 18.596 18.596 18.478 0.118 RESID 391 (A): H 8.126 8.126 8.324 -0.198 RESID 392 (M): N 115.175 115.175 119.282 -4.107 RESID 392 (M): HA 3.607 3.607 4.205 -0.598 RESID 392 (M): CA 60.013 60.013 58.117 1.896 RESID 392 (M): CB 33.087 33.087 31.926 1.161 RESID 392 (M): H 8.004 8.004 8.052 -0.048 RESID 393 (N): N 114.643 114.643 117.375 -2.732 RESID 393 (N): HA 4.147 4.147 4.449 -0.302 RESID 393 (N): CA 55.844 55.844 56.239 -0.394 RESID 393 (N): CB 38.108 38.108 38.625 -0.517 RESID 393 (N): H 8.059 8.059 8.220 -0.161 RESID 394 (H): N 113.378 113.378 118.552 -5.174 RESID 394 (H): HA 4.569 4.569 4.512 0.057 RESID 394 (H): CA 57.436 57.436 59.469 -2.034 RESID 394 (H): CB 31.380 31.380 31.058 0.322 RESID 394 (H): H 7.410 7.410 8.182 -0.772 RESID 395 (L): N 113.636 113.636 119.390 -5.754 RESID 395 (L): HA 4.311 4.311 4.225 0.086 RESID 395 (L): CA 54.959 54.959 55.163 -0.204 RESID 395 (L): CB 42.445 42.445 40.998 1.447 RESID 395 (L): H 7.928 7.928 8.285 -0.357 RESID 396 (N): N 114.468 114.468 118.251 -3.783 RESID 396 (N): HA 4.192 4.192 4.719 -0.527 RESID 396 (N): CA 56.494 56.494 54.853 1.641 RESID 396 (N): CB 39.606 39.606 38.881 0.725 RESID 396 (N): H 7.337 7.337 8.126 -0.789 RESID 397 (G): N 113.631 113.631 104.962 8.669 RESID 397 (G): CA 45.912 45.912 45.548 0.364 RESID 397 (G): H 8.691 8.691 7.391 1.300 RESID 398 (Q): N 116.743 116.743 120.700 -3.957 RESID 398 (Q): HA 4.304 4.304 3.974 0.330 RESID 398 (Q): CA 53.727 53.727 57.132 -3.405 RESID 398 (Q): CB 27.520 27.520 29.317 -1.797 RESID 398 (Q): H 7.289 7.289 7.602 -0.313 RESID 399 (K): N 118.871 118.871 117.919 0.952 RESID 399 (K): HA 4.893 4.893 4.299 0.594 RESID 399 (K): CA 55.338 55.338 57.048 -1.710 RESID 399 (K): CB 34.045 34.045 31.392 2.654 RESID 399 (K): H 8.548 8.548 7.957 0.591 RESID 400 (M): N 121.680 121.680 114.537 7.143 RESID 400 (M): HA 4.283 4.283 4.504 -0.221 RESID 400 (M): CA 54.234 54.234 55.427 -1.193 RESID 400 (M): CB 34.079 34.079 31.567 2.511 RESID 400 (M): H 8.832 8.832 8.378 0.454 RESID 401 (Y): N 129.838 129.838 117.514 12.324 RESID 401 (Y): HA 4.367 4.367 4.622 -0.255 RESID 401 (Y): CA 58.517 58.517 59.166 -0.649 RESID 401 (Y): CB 36.199 36.199 40.340 -4.141 RESID 401 (Y): H 10.355 10.355 8.131 2.224 RESID 402 (G): N 102.206 102.206 106.253 -4.047 RESID 402 (G): CA 45.793 45.793 45.042 0.751 RESID 402 (G): H 9.111 9.111 8.284 0.827 RESID 403 (K): N 119.554 119.554 117.516 2.038 RESID 403 (K): HA 4.534 4.534 4.595 -0.061 RESID 403 (K): CA 53.944 53.944 55.074 -1.130 RESID 403 (K): CB 35.262 35.262 34.794 0.468 RESID 403 (K): H 7.511 7.511 7.587 -0.076 RESID 404 (I): N 120.369 120.369 121.857 -1.488 RESID 404 (I): HA 4.028 4.028 3.976 0.052 RESID 404 (I): CA 60.763 60.763 61.184 -0.421 RESID 404 (I): CB 36.887 36.887 37.297 -0.410 RESID 404 (I): H 8.337 8.337 8.885 -0.548 RESID 405 (I): N 125.586 125.586 120.101 5.485 RESID 405 (I): CB 39.713 39.713 36.790 2.923 RESID 405 (I): H 8.724 8.724 7.458 1.266 RESID 406 (R): N 121.668 121.668 124.196 -2.528 RESID 406 (R): HA 5.055 5.055 4.501 0.554 RESID 406 (R): CA 53.736 53.736 56.373 -2.637 RESID 406 (R): CB 31.596 31.596 31.185 0.411 RESID 406 (R): H 8.154 8.154 7.896 0.258 RESID 407 (V): N 124.189 124.189 125.254 -1.065 RESID 407 (V): HA 4.992 4.992 5.036 -0.044 RESID 407 (V): CA 61.249 61.249 61.362 -0.113 RESID 407 (V): CB 34.454 34.454 36.406 -1.952 RESID 407 (V): H 8.915 8.915 8.180 0.735 RESID 408 (T): N 117.424 117.424 118.158 -0.734 RESID 408 (T): HA 4.719 4.719 4.631 0.088 RESID 408 (T): CA 59.339 59.339 60.791 -1.452 RESID 408 (T): CB 71.919 71.919 71.874 0.045 RESID 408 (T): H 8.883 8.883 8.881 0.002 RESID 409 (L): N 120.939 120.939 122.461 -1.522 RESID 409 (L): HA 4.427 4.427 4.237 0.190 RESID 409 (L): CA 55.004 55.004 55.215 -0.211 RESID 409 (L): CB 42.524 42.524 42.367 0.157 RESID 409 (L): H 8.268 8.268 8.614 -0.346 RESID 410 (S): N 118.432 118.432 115.747 2.685 RESID 410 (S): HA 4.305 4.305 4.684 -0.379 RESID 410 (S): CA 57.162 57.162 57.068 0.094 RESID 410 (S): CB 64.100 64.100 64.423 -0.323 RESID 410 (S): H 8.428 8.428 8.144 0.284 RESID 414 (T): N 108.862 108.862 113.283 -4.421 RESID 414 (T): HA 4.136 4.136 4.111 0.025 RESID 414 (T): CA 59.816 59.816 62.815 -2.999 RESID 414 (T): CB 70.800 70.800 69.474 1.327 RESID 414 (T): H 7.507 7.507 7.732 -0.225 RESID 415 (V): N 121.621 121.621 119.163 2.458 RESID 415 (V): HA 3.822 3.822 4.303 -0.481 RESID 415 (V): CA 61.506 61.506 60.402 1.104 RESID 415 (V): CB 32.010 32.010 34.677 -2.667 RESID 415 (V): H 8.146 8.146 7.870 0.276 RESID 416 (Q): N 125.218 125.218 117.654 7.564 RESID 416 (Q): HA 4.094 4.094 4.412 -0.318 RESID 416 (Q): CA 55.773 55.773 56.010 -0.237 RESID 416 (Q): CB 29.525 29.525 28.814 0.711 RESID 416 (Q): H 8.330 8.330 8.204 0.126 RESID 417 (L): N 123.766 123.766 120.520 3.246 RESID 417 (L): HA 4.438 4.438 4.127 0.311 RESID 417 (L): CA 52.059 52.059 54.549 -2.490 RESID 417 (L): CB 40.725 40.725 40.379 0.346 RESID 417 (L): H 8.331 8.331 8.139 0.192 RESID 418 (P): HA 4.320 4.320 4.372 -0.052 RESID 418 (P): CA 62.898 62.898 63.413 -0.514 RESID 418 (P): CB 31.775 31.775 31.962 -0.187 RESID 419 (R): N 120.079 120.079 119.778 0.301 RESID 419 (R): HA 4.143 4.143 4.288 -0.145 RESID 419 (R): CA 56.001 56.001 55.206 0.794 RESID 419 (R): CB 30.528 30.528 30.624 -0.096 RESID 419 (R): H 8.312 8.312 7.895 0.417 RESID 420 (E): N 120.304 120.304 119.118 1.186 RESID 420 (E): HA 4.044 4.044 4.131 -0.087 RESID 420 (E): CA 57.510 57.510 58.392 -0.882 RESID 420 (E): CB 29.326 29.326 29.334 -0.008 RESID 420 (E): H 8.373 8.373 8.680 -0.307 RESID 421 (G): N 110.113 110.113 105.404 4.709 RESID 421 (G): CA 45.492 45.492 44.796 0.696 RESID 421 (G): H 8.435 8.435 8.124 0.311 RESID 422 (L): N 120.215 120.215 120.936 -0.721 RESID 422 (L): HA 4.328 4.328 5.129 -0.801 RESID 422 (L): CA 54.684 54.684 53.865 0.819 RESID 422 (L): CB 42.529 42.529 42.280 0.249 RESID 422 (L): H 7.790 7.790 8.028 -0.238 RESID 423 (D): N 119.671 119.671 119.003 0.668 RESID 423 (D): HA 4.522 4.522 4.333 0.189 RESID 423 (D): CA 53.814 53.814 55.602 -1.788 RESID 423 (D): CB 41.016 41.016 40.419 0.597 RESID 423 (D): H 8.245 8.245 8.569 -0.324 RESID 424 (D): N 120.793 120.793 115.079 5.714 RESID 424 (D): HA 4.445 4.445 4.357 0.088 RESID 424 (D): CA 54.392 54.392 55.309 -0.917 RESID 424 (D): CB 40.887 40.887 40.350 0.537 RESID 424 (D): H 8.216 8.216 8.662 -0.446 RESID 425 (Q): N 117.191 117.191 116.827 0.364 RESID 425 (Q): HA 4.105 4.105 4.561 -0.456 RESID 425 (Q): CA 56.115 56.115 56.467 -0.352 RESID 425 (Q): CB 27.199 27.199 31.542 -4.343 RESID 425 (Q): H 8.380 8.380 8.202 0.178 RESID 426 (G): N 106.974 106.974 108.452 -1.478 RESID 426 (G): CA 45.359 45.359 45.556 -0.197 RESID 426 (G): H 8.240 8.240 8.409 -0.169 RESID 427 (L): N 119.079 119.079 118.455 0.624 RESID 427 (L): HA 4.296 4.296 4.491 -0.195 RESID 427 (L): CA 55.145 55.145 54.929 0.216 RESID 427 (L): CB 42.185 42.185 40.269 1.916 RESID 427 (L): H 7.842 7.842 8.016 -0.174 RESID 428 (T): N 114.326 114.326 110.219 4.107 RESID 428 (T): HA 5.180 5.180 4.458 0.722 RESID 428 (T): CA 60.733 60.733 60.805 -0.072 RESID 428 (T): CB 69.920 69.920 70.880 -0.960 RESID 428 (T): H 8.031 8.031 7.476 0.555 RESID 429 (K): N 122.898 122.898 121.101 1.797 RESID 429 (K): HA 4.257 4.257 4.697 -0.440 RESID 429 (K): CA 54.434 54.434 55.099 -0.665 RESID 429 (K): CB 36.499 36.499 33.499 3.000 RESID 429 (K): H 8.787 8.787 8.709 0.078 RESID 430 (D): N 123.273 123.273 125.255 -1.982 RESID 430 (D): HA 4.745 4.745 4.740 0.005 RESID 430 (D): CA 53.195 53.195 52.847 0.347 RESID 430 (D): CB 43.175 43.175 39.984 3.191 RESID 430 (D): H 8.327 8.327 8.902 -0.575 RESID 431 (F): N 123.916 123.916 119.907 4.009 RESID 431 (F): HA 4.518 4.518 4.499 0.019 RESID 431 (F): CA 57.200 57.200 56.529 0.671 RESID 431 (F): CB 40.944 40.944 37.555 3.389 RESID 431 (F): H 8.723 8.723 8.267 0.456 RESID 432 (G): N 108.085 108.085 108.589 -0.504 RESID 432 (G): CA 47.309 47.309 46.068 1.241 RESID 432 (G): H 8.741 8.741 8.604 0.137 RESID 433 (N): N 117.492 117.492 118.771 -1.279 RESID 433 (N): HA 4.772 4.772 4.598 0.174 RESID 433 (N): CA 53.187 53.187 53.493 -0.306 RESID 433 (N): CB 38.024 38.024 39.004 -0.980 RESID 433 (N): H 8.907 8.907 7.799 1.108 RESID 434 (S): N 113.570 113.570 113.706 -0.136 RESID 434 (S): HA 4.336 4.336 4.319 0.017 RESID 434 (S): CA 56.275 56.275 58.844 -2.569 RESID 434 (S): CB 63.723 63.723 62.418 1.305 RESID 434 (S): H 7.217 7.217 8.204 -0.987 RESID 435 (P): HA 4.505 4.505 4.334 0.171 RESID 435 (P): CA 63.360 63.360 63.994 -0.634 RESID 436 (L): N 116.190 116.190 110.640 5.550 RESID 436 (L): HA 4.223 4.223 4.888 -0.665 RESID 436 (L): CA 54.521 54.521 53.869 0.652 RESID 436 (L): CB 41.964 41.964 41.741 0.223 RESID 436 (L): H 8.180 8.180 7.625 0.555 RESID 437 (H): N 120.084 120.084 119.009 1.075 RESID 437 (H): HA 4.408 4.408 4.940 -0.532 RESID 437 (H): CA 56.135 56.135 55.434 0.701 RESID 437 (H): CB 31.500 31.500 34.222 -2.722 RESID 437 (H): H 7.079 7.079 7.937 -0.858 RESID 438 (R): N 123.100 123.100 118.971 4.129 RESID 438 (R): H 9.419 9.419 8.223 1.196 RESID 439 (F): N 118.182 118.182 120.144 -1.962 RESID 439 (F): HA 4.327 4.327 4.716 -0.389 RESID 439 (F): CA 58.654 58.654 58.684 -0.030 RESID 439 (F): CB 37.270 37.270 38.342 -1.072 RESID 439 (F): H 9.546 9.546 8.171 1.375 RESID 443 (G): N 108.659 108.659 111.505 -2.846 RESID 443 (G): CA 44.948 44.948 45.267 -0.319 RESID 443 (G): H 8.487 8.487 8.665 -0.178 RESID 449 (N): N 117.354 117.354 116.085 1.269 RESID 449 (N): H 7.701 7.701 6.866 0.835 RESID 450 (I): N 119.490 119.490 113.417 6.073 RESID 450 (I): HA 3.925 3.925 3.655 0.270 RESID 450 (I): CA 60.361 60.361 62.478 -2.117 RESID 450 (I): CB 37.986 37.986 37.821 0.165 RESID 450 (I): H 7.248 7.248 7.831 -0.583 RESID 451 (F): N 124.548 124.548 120.418 4.130 RESID 451 (F): CB 40.010 40.010 40.443 -0.433 RESID 451 (F): H 7.718 7.718 8.179 -0.461 RESID 453 (P): HA 1.450 1.450 2.334 -0.884 RESID 453 (P): CA 62.380 62.380 61.848 0.532 RESID 454 (S): N 116.618 116.618 117.281 -0.663 RESID 454 (S): HA 4.415 4.415 4.542 -0.127 RESID 454 (S): CA 55.657 55.657 57.442 -1.785 RESID 454 (S): CB 65.778 65.778 65.760 0.018 RESID 454 (S): H 6.517 6.517 7.527 -1.010 RESID 455 (A): N 119.555 119.555 123.236 -3.681 RESID 455 (A): HA 4.016 4.016 4.467 -0.451 RESID 455 (A): CA 53.527 53.527 53.458 0.070 RESID 455 (A): CB 18.032 18.032 19.518 -1.486 RESID 455 (A): H 8.333 8.333 8.713 -0.380 RESID 456 (T): N 111.646 111.646 114.002 -2.356 RESID 456 (T): HA 4.432 4.432 5.034 -0.602 RESID 456 (T): CA 62.792 62.792 61.193 1.599 RESID 456 (T): CB 68.470 68.470 71.159 -2.689 RESID 456 (T): H 8.004 8.004 7.538 0.466 RESID 457 (L): N 126.262 126.262 123.956 2.306 RESID 457 (L): HA 4.840 4.840 4.693 0.147 RESID 457 (L): CA 52.152 52.152 54.247 -2.095 RESID 457 (L): CB 44.472 44.472 42.954 1.518 RESID 457 (L): H 9.281 9.281 9.297 -0.016 RESID 458 (H): N 120.612 120.612 125.159 -4.547 RESID 458 (H): HA 4.827 4.827 4.731 0.096 RESID 458 (H): CA 55.127 55.127 56.937 -1.810 RESID 458 (H): CB 33.200 33.200 32.407 0.793 RESID 458 (H): H 8.883 8.883 9.147 -0.264 RESID 459 (L): N 128.382 128.382 120.558 7.824 RESID 459 (L): HA 5.262 5.262 4.968 0.294 RESID 459 (L): CA 53.173 53.173 53.325 -0.152 RESID 459 (L): CB 43.880 43.880 45.224 -1.344 RESID 459 (L): H 9.093 9.093 8.490 0.603 RESID 460 (S): N 112.154 112.154 116.194 -4.040 RESID 460 (S): HA 5.261 5.261 4.746 0.515 RESID 460 (S): CA 57.334 57.334 57.972 -0.638 RESID 460 (S): CB 65.964 65.964 63.893 2.071 RESID 460 (S): H 8.927 8.927 8.727 0.200 RESID 461 (N): N 116.860 116.860 121.467 -4.607 RESID 461 (N): HA 4.381 4.381 4.602 -0.221 RESID 461 (N): CA 53.424 53.424 53.564 -0.140 RESID 461 (N): CB 38.181 38.181 39.072 -0.891 RESID 461 (N): H 8.408 8.408 8.436 -0.028 RESID 462 (I): N 117.706 117.706 122.290 -4.584 RESID 462 (I): HA 4.340 4.340 4.513 -0.173 RESID 462 (I): CA 58.677 58.677 57.740 0.937 RESID 462 (I): CB 38.264 38.264 39.436 -1.172 RESID 462 (I): H 7.856 7.856 7.886 -0.030 RESID 464 (P): HA 4.228 4.228 4.419 -0.191 RESID 464 (P): CA 64.305 64.305 64.282 0.023 RESID 464 (P): CB 31.721 31.721 31.934 -0.213 RESID 465 (S): N 108.155 108.155 112.634 -4.479 RESID 465 (S): HA 4.122 4.122 4.503 -0.381 RESID 465 (S): CA 58.395 58.395 57.819 0.576 RESID 465 (S): CB 62.901 62.901 64.183 -1.282 RESID 465 (S): H 7.342 7.342 7.907 -0.565 RESID 466 (V): N 122.606 122.606 121.216 1.390 RESID 466 (V): HA 4.004 4.004 4.133 -0.129 RESID 466 (V): CA 62.816 62.816 61.335 1.481 RESID 466 (V): CB 32.613 32.613 33.651 -1.038 RESID 466 (V): H 7.291 7.291 7.269 0.022 RESID 467 (A): N 128.651 128.651 128.904 -0.253 RESID 467 (A): HA 4.765 4.765 4.616 0.149 RESID 467 (A): CA 49.998 49.998 51.458 -1.460 RESID 467 (A): CB 21.435 21.435 21.040 0.396 RESID 467 (A): H 8.832 8.832 7.918 0.914 RESID 468 (E): N 121.861 121.861 119.310 2.551 RESID 468 (E): HA 2.942 2.942 3.728 -0.786 RESID 468 (E): CA 59.835 59.835 59.362 0.473 RESID 468 (E): CB 28.137 28.137 29.143 -1.006 RESID 468 (E): H 9.085 9.085 8.839 0.246 RESID 469 (E): N 115.238 115.238 116.040 -0.802 RESID 469 (E): HA 3.636 3.636 4.113 -0.477 RESID 469 (E): CA 59.975 59.975 58.164 1.810 RESID 469 (E): CB 28.975 28.975 28.939 0.037 RESID 469 (E): H 9.127 9.127 8.550 0.577 RESID 470 (D): N 116.539 116.539 117.623 -1.084 RESID 470 (D): HA 4.279 4.279 4.765 -0.486 RESID 470 (D): CA 57.178 57.178 55.397 1.781 RESID 470 (D): CB 41.111 41.111 44.101 -2.990 RESID 470 (D): H 6.845 6.845 7.779 -0.934 RESID 471 (L): N 118.706 118.706 120.998 -2.292 RESID 471 (L): HA 3.995 3.995 3.847 0.148 RESID 471 (L): CA 57.592 57.592 58.402 -0.810 RESID 471 (L): H 7.174 7.174 8.678 -1.504 RESID 472 (R): N 117.480 117.480 118.442 -0.962 RESID 472 (R): HA 3.602 3.602 4.476 -0.874 RESID 472 (R): CA 61.081 61.081 59.370 1.711 RESID 472 (R): CB 29.813 29.813 28.818 0.995 RESID 472 (R): H 8.427 8.427 8.251 0.176 RESID 473 (T): N 114.788 114.788 116.271 -1.483 RESID 473 (T): HA 3.762 3.762 4.047 -0.285 RESID 473 (T): CA 66.512 66.512 65.505 1.007 RESID 473 (T): CB 68.939 68.939 68.455 0.484 RESID 473 (T): H 7.781 7.781 7.547 0.234 RESID 474 (L): N 120.563 120.563 121.137 -0.574 RESID 474 (L): HA 3.768 3.768 4.041 -0.273 RESID 474 (L): CA 58.275 58.275 58.324 -0.049 RESID 474 (L): CB 42.664 42.664 41.534 1.130 RESID 474 (L): H 7.467 7.467 7.786 -0.319 RESID 475 (F): N 114.134 114.134 118.016 -3.882 RESID 475 (F): HA 3.770 3.770 4.455 -0.685 RESID 475 (F): CA 61.618 61.618 58.910 2.708 RESID 475 (F): CB 38.122 38.122 38.129 -0.007 RESID 475 (F): H 7.983 7.983 8.627 -0.644 RESID 476 (A): N 125.602 125.602 119.987 5.615 RESID 476 (A): HA 4.301 4.301 3.497 0.804 RESID 476 (A): CA 54.154 54.154 52.707 1.447 RESID 476 (A): CB 18.030 18.030 18.368 -0.338 RESID 476 (A): H 8.591 8.591 7.501 1.090 RESID 477 (N): N 115.515 115.515 113.201 2.314 RESID 477 (N): HA 4.533 4.533 4.765 -0.232 RESID 477 (N): CA 54.536 54.536 53.475 1.060 RESID 477 (N): CB 37.899 37.899 39.680 -1.781 RESID 477 (N): H 7.942 7.942 7.669 0.273 RESID 478 (T): N 107.903 107.903 111.893 -3.990 RESID 478 (T): HA 4.315 4.315 4.294 0.021 RESID 478 (T): CA 63.079 63.079 64.274 -1.195 RESID 478 (T): CB 71.023 71.023 69.572 1.451 RESID 478 (T): H 7.250 7.250 7.370 -0.120 RESID 479 (G): N 107.479 107.479 108.398 -0.919 RESID 479 (G): CA 44.851 44.851 44.836 0.015 RESID 479 (G): H 7.945 7.945 7.839 0.106 RESID 480 (G): N 105.949 105.949 108.993 -3.044 RESID 480 (G): CA 43.583 43.583 44.379 -0.796 RESID 480 (G): H 6.830 6.830 7.741 -0.911 RESID 481 (T): N 115.776 115.776 113.110 2.666 RESID 481 (T): HA 4.343 4.343 4.820 -0.477 RESID 481 (T): CA 62.206 62.206 62.725 -0.519 RESID 481 (T): CB 70.754 70.754 69.086 1.668 RESID 481 (T): H 9.195 9.195 8.269 0.926 RESID 482 (V): N 124.673 124.673 121.945 2.728 RESID 482 (V): HA 4.118 4.118 4.306 -0.188 RESID 482 (V): CA 62.500 62.500 62.362 0.138 RESID 482 (V): CB 30.909 30.909 33.476 -2.567 RESID 482 (V): H 8.598 8.598 7.725 0.873 RESID 483 (K): N 127.687 127.687 119.766 7.921 RESID 483 (K): HA 4.153 4.153 3.881 0.272 RESID 483 (K): CA 55.958 55.958 57.078 -1.120 RESID 483 (K): CB 33.242 33.242 29.908 3.334 RESID 483 (K): H 9.126 9.126 8.014 1.112 RESID 484 (A): N 117.315 117.315 121.493 -4.178 RESID 484 (A): HA 4.422 4.422 4.099 0.323 RESID 484 (A): CA 52.026 52.026 52.805 -0.779 RESID 484 (A): CB 22.169 22.169 19.575 2.594 RESID 484 (A): H 7.659 7.659 7.642 0.017 RESID 485 (F): N 120.002 120.002 124.727 -4.725 RESID 485 (F): HA 4.735 4.735 5.509 -0.774 RESID 485 (F): CA 57.371 57.371 56.149 1.222 RESID 485 (F): CB 43.341 43.341 42.097 1.244 RESID 485 (F): H 8.343 8.343 8.181 0.162 RESID 486 (K): N 126.958 126.958 128.226 -1.268 RESID 486 (K): HA 4.146 4.146 4.170 -0.024 RESID 486 (K): CA 56.021 56.021 54.003 2.018 RESID 486 (K): CB 36.627 36.627 34.958 1.669 RESID 486 (K): H 7.970 7.970 8.683 -0.713 RESID 487 (F): N 125.035 125.035 119.374 5.661 RESID 487 (F): HA 4.473 4.473 4.511 -0.038 RESID 487 (F): CA 59.255 59.255 54.639 4.615 RESID 487 (F): CB 40.457 40.457 40.596 -0.139 RESID 487 (F): H 8.775 8.775 7.024 1.751 RESID 492 (K): N 114.927 114.927 117.825 -2.898 RESID 492 (K): CB 32.956 32.956 31.744 1.212 RESID 492 (K): H 8.096 8.096 8.649 -0.553 RESID 493 (M): N 112.539 112.539 115.870 -3.331 RESID 493 (M): HA 5.230 5.230 4.873 0.357 RESID 493 (M): CA 53.413 53.413 54.585 -1.172 RESID 493 (M): CB 32.195 32.195 36.796 -4.601 RESID 493 (M): H 7.738 7.738 7.809 -0.071 RESID 494 (A): N 119.907 119.907 119.924 -0.017 RESID 494 (A): CB 24.557 24.557 22.087 2.470 RESID 494 (A): H 8.758 8.758 8.718 0.040 RESID 495 (L): N 118.547 118.547 116.156 2.391 RESID 495 (L): HA 4.430 4.430 5.200 -0.770 RESID 495 (L): CA 55.205 55.205 53.765 1.440 RESID 495 (L): CB 45.542 45.542 45.614 -0.072 RESID 495 (L): H 8.263 8.263 8.174 0.089 RESID 496 (L): N 120.496 120.496 119.634 0.862 RESID 496 (L): HA 5.089 5.089 5.425 -0.336 RESID 496 (L): CA 52.949 52.949 53.840 -0.891 RESID 496 (L): CB 45.607 45.607 46.140 -0.533 RESID 496 (L): H 8.391 8.391 8.989 -0.598 RESID 497 (Q): N 127.280 127.280 120.603 6.677 RESID 497 (Q): HA 5.087 5.087 5.028 0.059 RESID 497 (Q): CA 54.147 54.147 54.522 -0.375 RESID 497 (Q): CB 32.584 32.584 32.026 0.558 RESID 497 (Q): H 8.728 8.728 8.398 0.330 RESID 498 (M): N 124.717 124.717 123.950 0.767 RESID 498 (M): HA 5.665 5.665 4.641 1.024 RESID 498 (M): CA 52.930 52.930 54.231 -1.301 RESID 498 (M): CB 31.133 31.133 34.207 -3.074 RESID 498 (M): H 8.678 8.678 8.454 0.224 RESID 499 (A): N 118.759 118.759 124.777 -6.018 RESID 499 (A): HA 3.912 3.912 4.291 -0.379 RESID 499 (A): CA 55.801 55.801 54.142 1.659 RESID 499 (A): CB 19.594 19.594 19.328 0.266 RESID 499 (A): H 8.139 8.139 8.597 -0.458 RESID 500 (T): N 99.768 99.768 108.921 -9.153 RESID 500 (T): HA 4.722 4.722 4.496 0.226 RESID 500 (T): CA 58.087 58.087 60.333 -2.246 RESID 500 (T): H 6.939 6.939 7.165 -0.226 RESID 501 (V): N 121.001 121.001 124.171 -3.170 RESID 501 (V): HA 3.372 3.372 4.038 -0.666 RESID 501 (V): CA 66.115 66.115 65.434 0.681 RESID 501 (V): CB 31.556 31.556 32.108 -0.552 RESID 501 (V): H 8.712 8.712 8.688 0.024 RESID 502 (E): N 118.994 118.994 120.324 -1.330 RESID 502 (E): HA 3.891 3.891 4.145 -0.254 RESID 502 (E): CA 61.141 61.141 59.967 1.174 RESID 502 (E): CB 29.023 29.023 29.128 -0.105 RESID 502 (E): H 8.602 8.602 7.919 0.683 RESID 503 (E): N 118.481 118.481 117.993 0.488 RESID 503 (E): HA 3.936 3.936 4.241 -0.305 RESID 503 (E): CA 58.747 58.747 58.675 0.072 RESID 503 (E): CB 28.055 28.055 28.707 -0.652 RESID 503 (E): H 7.921 7.921 8.764 -0.843 RESID 504 (A): N 124.527 124.527 124.252 0.275 RESID 504 (A): HA 4.186 4.186 4.196 -0.010 RESID 504 (A): CA 55.880 55.880 55.572 0.308 RESID 504 (A): CB 19.569 19.569 18.575 0.994 RESID 504 (A): H 7.828 7.828 8.309 -0.481 RESID 505 (I): N 117.570 117.570 119.635 -2.065 RESID 505 (I): HA 3.593 3.593 4.049 -0.456 RESID 505 (I): CA 66.680 66.680 65.139 1.541 RESID 505 (I): CB 38.715 38.715 38.164 0.551 RESID 505 (I): H 8.648 8.648 8.692 -0.044 RESID 506 (Q): N 115.758 115.758 119.201 -3.443 RESID 506 (Q): HA 3.696 3.696 4.194 -0.498 RESID 506 (Q): CA 58.302 58.302 58.352 -0.050 RESID 506 (Q): CB 28.270 28.270 28.290 -0.020 RESID 506 (Q): H 7.389 7.389 8.365 -0.976 RESID 507 (A): N 117.991 117.991 123.621 -5.630 RESID 507 (A): HA 3.925 3.925 4.190 -0.265 RESID 507 (A): CA 55.336 55.336 55.437 -0.101 RESID 507 (A): CB 18.673 18.673 18.773 -0.100 RESID 507 (A): H 8.046 8.046 8.262 -0.216 RESID 508 (L): N 119.278 119.278 118.167 1.111 RESID 508 (L): HA 3.592 3.592 4.187 -0.595 RESID 508 (L): CA 60.597 60.597 57.790 2.807 RESID 508 (L): CB 42.028 42.028 40.680 1.348 RESID 508 (L): H 8.303 8.303 8.447 -0.144 RESID 509 (I): N 116.682 116.682 121.078 -4.396 RESID 509 (I): HA 3.397 3.397 3.744 -0.347 RESID 509 (I): CA 66.254 66.254 66.081 0.173 RESID 509 (I): CB 38.282 38.282 37.896 0.386 RESID 509 (I): H 7.923 7.923 8.272 -0.349 RESID 510 (D): N 116.726 116.726 119.728 -3.002 RESID 510 (D): HA 4.517 4.517 4.516 0.001 RESID 510 (D): CA 57.409 57.409 56.798 0.611 RESID 510 (D): CB 41.673 41.673 41.464 0.209 RESID 510 (D): H 7.985 7.985 7.995 -0.010 RESID 511 (L): N 115.930 115.930 117.317 -1.387 RESID 511 (L): HA 4.516 4.516 4.601 -0.085 RESID 511 (L): CA 54.594 54.594 54.498 0.096 RESID 511 (L): CB 42.305 42.305 41.998 0.307 RESID 511 (L): H 8.486 8.486 8.052 0.434 RESID 512 (H): N 120.091 120.091 120.449 -0.358 RESID 512 (H): HA 4.333 4.333 4.101 0.232 RESID 512 (H): CA 60.213 60.213 59.632 0.582 RESID 512 (H): CB 30.717 30.717 29.976 0.741 RESID 512 (H): H 8.426 8.426 7.978 0.448 RESID 513 (N): N 123.067 123.067 113.523 9.544 RESID 513 (N): HA 4.058 4.058 4.730 -0.672 RESID 513 (N): CA 55.184 55.184 52.697 2.487 RESID 513 (N): CB 39.154 39.154 39.364 -0.210 RESID 513 (N): H 8.513 8.513 8.066 0.447 RESID 514 (Y): N 122.626 122.626 122.448 0.178 RESID 514 (Y): HA 3.901 3.901 4.551 -0.650 RESID 514 (Y): CA 60.423 60.423 56.608 3.815 RESID 514 (Y): CB 40.096 40.096 37.849 2.248 RESID 514 (Y): H 8.179 8.179 7.626 0.553 RESID 515 (N): N 124.311 124.311 120.064 4.247 RESID 515 (N): HA 3.976 3.976 4.756 -0.780 RESID 515 (N): CA 53.133 53.133 53.318 -0.185 RESID 515 (N): CB 36.664 36.664 40.426 -3.762 RESID 515 (N): H 7.942 7.942 8.417 -0.475 RESID 516 (L): N 126.151 126.151 118.764 7.387 RESID 516 (L): HA 4.292 4.292 4.063 0.229 RESID 516 (L): CA 54.941 54.941 55.339 -0.398 RESID 516 (L): CB 42.681 42.681 39.116 3.565 RESID 516 (L): H 8.227 8.227 8.510 -0.283 RESID 517 (G): N 106.864 106.864 104.951 1.913 RESID 517 (G): CA 44.123 44.123 44.448 -0.325 RESID 517 (G): H 7.724 7.724 7.761 -0.037 RESID 518 (E): N 116.706 116.706 119.673 -2.967 RESID 518 (E): HA 3.790 3.790 4.135 -0.345 RESID 518 (E): CA 57.430 57.430 58.759 -1.329 RESID 518 (E): CB 27.806 27.806 29.362 -1.556 RESID 518 (E): H 8.788 8.788 8.755 0.033 RESID 519 (N): N 112.693 112.693 113.236 -0.543 RESID 519 (N): HA 4.070 4.070 4.658 -0.588 RESID 519 (N): CA 54.406 54.406 53.075 1.331 RESID 519 (N): CB 37.807 37.807 38.592 -0.785 RESID 519 (N): H 8.747 8.747 8.269 0.478 RESID 520 (H): N 117.678 117.678 114.517 3.161 RESID 520 (H): HA 4.512 4.512 4.255 0.257 RESID 520 (H): CA 55.764 55.764 56.949 -1.185 RESID 520 (H): CB 28.746 28.746 26.580 2.166 RESID 520 (H): H 7.777 7.777 7.775 0.002 RESID 521 (H): N 120.985 120.985 114.025 6.960 RESID 521 (H): HA 4.838 4.838 3.974 0.864 RESID 521 (H): CA 54.557 54.557 56.268 -1.711 RESID 521 (H): CB 28.853 28.853 28.541 0.312 RESID 521 (H): H 8.348 8.348 8.116 0.232 RESID 522 (L): HA 4.215 4.215 3.676 0.539 RESID 522 (L): CA 55.175 55.175 57.834 -2.659 RESID 522 (L): CB 43.513 43.513 42.301 1.212 RESID 523 (R): N 125.142 125.142 111.049 14.093 RESID 523 (R): HA 5.185 5.185 4.176 1.009 RESID 523 (R): CA 54.569 54.569 54.708 -0.139 RESID 523 (R): CB 31.066 31.066 32.522 -1.456 RESID 523 (R): H 8.390 8.390 7.617 0.773 RESID 524 (V): N 126.763 126.763 119.236 7.527 RESID 524 (V): HA 4.959 4.959 5.157 -0.198 RESID 524 (V): CA 61.518 61.518 61.018 0.500 RESID 524 (V): CB 34.226 34.226 35.075 -0.849 RESID 524 (V): H 10.635 10.635 8.257 2.378 RESID 525 (S): N 121.217 121.217 117.994 3.223 RESID 525 (S): HA 4.280 4.280 4.520 -0.240 RESID 525 (S): CA 56.945 56.945 56.227 0.718 RESID 525 (S): CB 65.588 65.588 65.663 -0.075 RESID 525 (S): H 8.981 8.981 9.000 -0.019 RESID 526 (F): N 118.805 118.805 119.976 -1.171 RESID 526 (F): HA 4.909 4.909 5.077 -0.168 RESID 526 (F): CA 58.345 58.345 59.478 -1.133 RESID 526 (F): CB 39.681 39.681 39.828 -0.147 RESID 526 (F): H 7.861 7.861 8.310 -0.449 RESID 527 (S): N 111.583 111.583 114.916 -3.333 RESID 527 (S): HA 4.308 4.308 4.716 -0.408 RESID 527 (S): CA 56.622 56.622 56.489 0.133 RESID 527 (S): CB 64.804 64.804 64.571 0.233 RESID 527 (S): H 8.308 8.308 8.491 -0.183 RESID 528 (K): N 125.762 125.762 122.575 3.187 RESID 528 (K): HA 3.935 3.935 4.278 -0.343 RESID 528 (K): CA 56.234 56.234 57.304 -1.070 RESID 528 (K): CB 32.598 32.598 32.669 -0.071 RESID 528 (K): H 7.676 7.676 8.485 -0.809 RESID 529 (S): N 115.630 115.630 114.921 0.709 RESID 529 (S): HA 4.356 4.356 4.434 -0.078 RESID 529 (S): CA 58.359 58.359 58.383 -0.024 RESID 529 (S): CB 64.509 64.509 63.879 0.630 RESID 529 (S): H 8.056 8.056 7.655 0.401 RESID 530 (T): N 113.182 113.182 110.284 2.898 RESID 530 (T): HA 4.338 4.338 4.852 -0.514 RESID 530 (T): CA 60.579 60.579 61.233 -0.654 RESID 530 (T): CB 70.753 70.753 71.603 -0.850 RESID 530 (T): H 7.895 7.895 8.105 -0.210 N HA C CA CB H RESID 333 (S): 1.844 0.059 ----- -1.746 0.973 -0.353 RESID 334 (A): 4.768 -0.327 ----- 0.414 -0.906 0.649 RESID 335 (G): 1.108 ----- ----- 0.528 ----- -0.051 RESID 336 (G): -1.078 ----- ----- -0.362 ----- -0.056 RESID 337 (N): -3.100 -0.096 ----- 0.479 -3.514 -0.794 RESID 338 (T): -3.956 -0.027 ----- -1.532 1.534 -0.181 RESID 339 (V): 9.118 ----- ----- ----- -3.432 1.039 RESID 340 (L): 4.288 0.084 ----- -1.671 -1.004 0.585 RESID 341 (L): -5.508 0.133 ----- 0.365 -1.300 0.216 RESID 342 (V): 8.771 0.137 ----- -0.094 -1.391 0.814 RESID 343 (S): 1.200 0.317 ----- 1.735 1.107 0.552 RESID 344 (N): -2.525 -0.036 ----- 0.574 1.353 -0.551 RESID 345 (L): -4.937 -0.169 ----- -0.698 -0.081 0.857 RESID 346 (N): -0.426 -0.329 ----- -0.532 -0.676 0.002 RESID 347 (E): 9.388 -0.002 ----- 1.212 0.997 0.456 RESID 348 (E): -0.260 -0.266 ----- 0.761 -0.517 -0.859 RESID 349 (M): -1.283 -0.152 ----- -1.415 -0.275 -1.174 RESID 350 (V): -6.598 -0.226 ----- 0.983 2.626 -0.031 RESID 351 (T): -5.095 0.437 ----- -4.958 ----- -0.793 RESID 352 (P): ----- -0.471 ----- 4.478 ----- ----- RESID 353 (Q): -3.848 0.002 ----- -0.010 0.079 -0.548 RESID 354 (S): 0.048 0.024 ----- -0.932 0.201 -0.213 RESID 355 (L): -0.363 -0.006 ----- -0.452 0.694 -0.482 RESID 356 (F): 1.665 -0.676 ----- -0.376 -0.026 0.314 RESID 357 (T): -0.294 -0.766 ----- 1.589 -0.231 -0.004 RESID 358 (L): -5.362 -0.089 ----- -0.010 1.428 -0.223 RESID 359 (F): -1.534 -0.624 ----- 0.888 -1.034 0.307 RESID 360 (G): 1.497 ----- ----- -0.868 ----- -0.540 RESID 361 (V): -3.085 -1.124 ----- 0.937 -0.739 -0.987 RESID 362 (Y): -6.372 -0.293 ----- -0.766 2.434 -1.238 RESID 363 (G): -2.747 ----- ----- -0.856 ----- -0.115 RESID 364 (D): -2.861 -0.470 ----- 0.096 ----- -0.409 RESID 366 (Q): -1.897 -0.025 ----- -1.999 -0.676 0.772 RESID 367 (R): -2.452 0.784 ----- -0.373 1.206 -0.622 RESID 368 (V): 1.322 0.276 ----- 0.016 0.636 -0.096 RESID 369 (K): 4.290 0.375 ----- -1.146 ----- 0.198 RESID 370 (I): 5.369 -0.316 ----- 4.315 -2.298 -0.107 RESID 371 (L): 2.667 -0.558 ----- 0.267 ----- -0.636 RESID 376 (D): -3.906 0.037 ----- -3.010 1.667 -0.584 RESID 377 (S): 0.494 0.504 ----- 0.627 0.594 0.284 RESID 378 (A): -0.749 0.422 ----- -1.345 2.646 0.436 RESID 379 (L): -1.159 0.170 ----- -1.938 -2.771 0.214 RESID 380 (I): -3.763 0.088 ----- -0.076 -1.251 -0.046 RESID 381 (Q): 3.387 0.190 ----- -0.494 0.257 -0.129 RESID 382 (M): 3.516 0.246 ----- -0.910 -4.792 0.243 RESID 383 (A): -3.173 -0.292 ----- 2.962 0.895 -1.138 RESID 384 (D): -8.145 0.099 ----- -1.557 3.208 -1.145 RESID 385 (G): -0.136 ----- ----- 0.369 ----- 0.334 RESID 386 (N): 6.096 -0.362 ----- 2.708 -1.812 0.010 RESID 387 (Q): 2.492 -0.774 ----- 1.786 ----- 0.280 RESID 388 (S): -4.399 -0.372 ----- 1.064 -1.891 -0.907 RESID 389 (Q): -0.901 -0.496 ----- 0.879 1.141 -1.393 RESID 390 (L): -2.565 -0.334 ----- 0.438 1.685 -0.291 RESID 391 (A): -3.692 -0.642 ----- -0.259 0.118 -0.198 RESID 392 (M): -4.107 -0.598 ----- 1.896 1.161 -0.048 RESID 393 (N): -2.732 -0.302 ----- -0.394 -0.517 -0.161 RESID 394 (H): -5.174 0.057 ----- -2.034 0.322 -0.772 RESID 395 (L): -5.754 0.086 ----- -0.204 1.447 -0.357 RESID 396 (N): -3.783 -0.527 ----- 1.641 0.725 -0.789 RESID 397 (G): 8.669 ----- ----- 0.364 ----- 1.300 RESID 398 (Q): -3.957 0.330 ----- -3.405 -1.797 -0.313 RESID 399 (K): 0.952 0.594 ----- -1.710 2.654 0.591 RESID 400 (M): 7.143 -0.221 ----- -1.193 2.511 0.454 RESID 401 (Y): 12.324 -0.255 ----- -0.649 -4.141 2.224 RESID 402 (G): -4.047 ----- ----- 0.751 ----- 0.827 RESID 403 (K): 2.038 -0.061 ----- -1.130 0.468 -0.076 RESID 404 (I): -1.488 0.052 ----- -0.421 -0.410 -0.548 RESID 405 (I): 5.485 ----- ----- ----- 2.923 1.266 RESID 406 (R): -2.528 0.554 ----- -2.637 0.411 0.258 RESID 407 (V): -1.065 -0.044 ----- -0.113 -1.952 0.735 RESID 408 (T): -0.734 0.088 ----- -1.452 0.045 0.002 RESID 409 (L): -1.522 0.190 ----- -0.211 0.157 -0.346 RESID 410 (S): 2.685 -0.379 ----- 0.094 -0.323 0.284 RESID 414 (T): -4.421 0.025 ----- -2.999 1.327 -0.225 RESID 415 (V): 2.458 -0.481 ----- 1.104 -2.667 0.276 RESID 416 (Q): 7.564 -0.318 ----- -0.237 0.711 0.126 RESID 417 (L): 3.246 0.311 ----- -2.490 0.346 0.192 RESID 418 (P): ----- -0.052 ----- -0.514 -0.187 ----- RESID 419 (R): 0.301 -0.145 ----- 0.794 -0.096 0.417 RESID 420 (E): 1.186 -0.087 ----- -0.882 -0.008 -0.307 RESID 421 (G): 4.709 ----- ----- 0.696 ----- 0.311 RESID 422 (L): -0.721 -0.801 ----- 0.819 0.249 -0.238 RESID 423 (D): 0.668 0.189 ----- -1.788 0.597 -0.324 RESID 424 (D): 5.714 0.088 ----- -0.917 0.537 -0.446 RESID 425 (Q): 0.364 -0.456 ----- -0.352 -4.343 0.178 RESID 426 (G): -1.478 ----- ----- -0.197 ----- -0.169 RESID 427 (L): 0.624 -0.195 ----- 0.216 1.916 -0.174 RESID 428 (T): 4.107 0.722 ----- -0.072 -0.960 0.555 RESID 429 (K): 1.797 -0.440 ----- -0.665 3.000 0.078 RESID 430 (D): -1.982 0.005 ----- 0.347 3.191 -0.575 RESID 431 (F): 4.009 0.019 ----- 0.671 3.389 0.456 RESID 432 (G): -0.504 ----- ----- 1.241 ----- 0.137 RESID 433 (N): -1.279 0.174 ----- -0.306 -0.980 1.108 RESID 434 (S): -0.136 0.017 ----- -2.569 1.305 -0.987 RESID 435 (P): ----- 0.171 ----- -0.634 ----- ----- RESID 436 (L): 5.550 -0.665 ----- 0.652 0.223 0.555 RESID 437 (H): 1.075 -0.532 ----- 0.701 -2.722 -0.858 RESID 438 (R): 4.129 ----- ----- ----- ----- 1.196 RESID 439 (F): -1.962 -0.389 ----- -0.030 -1.072 1.375 RESID 443 (G): -2.846 ----- ----- -0.319 ----- -0.178 RESID 449 (N): 1.269 ----- ----- ----- ----- 0.835 RESID 450 (I): 6.073 0.270 ----- -2.117 0.165 -0.583 RESID 451 (F): 4.130 ----- ----- ----- -0.433 -0.461 RESID 453 (P): ----- -0.884 ----- 0.532 ----- ----- RESID 454 (S): -0.663 -0.127 ----- -1.785 0.018 -1.010 RESID 455 (A): -3.681 -0.451 ----- 0.070 -1.486 -0.380 RESID 456 (T): -2.356 -0.602 ----- 1.599 -2.689 0.466 RESID 457 (L): 2.306 0.147 ----- -2.095 1.518 -0.016 RESID 458 (H): -4.547 0.096 ----- -1.810 0.793 -0.264 RESID 459 (L): 7.824 0.294 ----- -0.152 -1.344 0.603 RESID 460 (S): -4.040 0.515 ----- -0.638 2.071 0.200 RESID 461 (N): -4.607 -0.221 ----- -0.140 -0.891 -0.028 RESID 462 (I): -4.584 -0.173 ----- 0.937 -1.172 -0.030 RESID 464 (P): ----- -0.191 ----- 0.023 -0.213 ----- RESID 465 (S): -4.479 -0.381 ----- 0.576 -1.282 -0.565 RESID 466 (V): 1.390 -0.129 ----- 1.481 -1.038 0.022 RESID 467 (A): -0.253 0.149 ----- -1.460 0.396 0.914 RESID 468 (E): 2.551 -0.786 ----- 0.473 -1.006 0.246 RESID 469 (E): -0.802 -0.477 ----- 1.810 0.037 0.577 RESID 470 (D): -1.084 -0.486 ----- 1.781 -2.990 -0.934 RESID 471 (L): -2.292 0.148 ----- -0.810 ----- -1.504 RESID 472 (R): -0.962 -0.874 ----- 1.711 0.995 0.176 RESID 473 (T): -1.483 -0.285 ----- 1.007 0.484 0.234 RESID 474 (L): -0.574 -0.273 ----- -0.049 1.130 -0.319 RESID 475 (F): -3.882 -0.685 ----- 2.708 -0.007 -0.644 RESID 476 (A): 5.615 0.804 ----- 1.447 -0.338 1.090 RESID 477 (N): 2.314 -0.232 ----- 1.060 -1.781 0.273 RESID 478 (T): -3.990 0.021 ----- -1.195 1.451 -0.120 RESID 479 (G): -0.919 ----- ----- 0.015 ----- 0.106 RESID 480 (G): -3.044 ----- ----- -0.796 ----- -0.911 RESID 481 (T): 2.666 -0.477 ----- -0.519 1.668 0.926 RESID 482 (V): 2.728 -0.188 ----- 0.138 -2.567 0.873 RESID 483 (K): 7.921 0.272 ----- -1.120 3.334 1.112 RESID 484 (A): -4.178 0.323 ----- -0.779 2.594 0.017 RESID 485 (F): -4.725 -0.774 ----- 1.222 1.244 0.162 RESID 486 (K): -1.268 -0.024 ----- 2.018 1.669 -0.713 RESID 487 (F): 5.661 -0.038 ----- 4.615 -0.139 1.751 RESID 492 (K): -2.898 ----- ----- ----- 1.212 -0.553 RESID 493 (M): -3.331 0.357 ----- -1.172 -4.601 -0.071 RESID 494 (A): -0.017 ----- ----- ----- 2.470 0.040 RESID 495 (L): 2.391 -0.770 ----- 1.440 -0.072 0.089 RESID 496 (L): 0.862 -0.336 ----- -0.891 -0.533 -0.598 RESID 497 (Q): 6.677 0.059 ----- -0.375 0.558 0.330 RESID 498 (M): 0.767 1.024 ----- -1.301 -3.074 0.224 RESID 499 (A): -6.018 -0.379 ----- 1.659 0.266 -0.458 RESID 500 (T): -9.153 0.226 ----- -2.246 ----- -0.226 RESID 501 (V): -3.170 -0.666 ----- 0.681 -0.552 0.024 RESID 502 (E): -1.330 -0.254 ----- 1.174 -0.105 0.683 RESID 503 (E): 0.488 -0.305 ----- 0.072 -0.652 -0.843 RESID 504 (A): 0.275 -0.010 ----- 0.308 0.994 -0.481 RESID 505 (I): -2.065 -0.456 ----- 1.541 0.551 -0.044 RESID 506 (Q): -3.443 -0.498 ----- -0.050 -0.020 -0.976 RESID 507 (A): -5.630 -0.265 ----- -0.101 -0.100 -0.216 RESID 508 (L): 1.111 -0.595 ----- 2.807 1.348 -0.144 RESID 509 (I): -4.396 -0.347 ----- 0.173 0.386 -0.349 RESID 510 (D): -3.002 0.001 ----- 0.611 0.209 -0.010 RESID 511 (L): -1.387 -0.085 ----- 0.096 0.307 0.434 RESID 512 (H): -0.358 0.232 ----- 0.582 0.741 0.448 RESID 513 (N): 9.544 -0.672 ----- 2.487 -0.210 0.447 RESID 514 (Y): 0.178 -0.650 ----- 3.815 2.248 0.553 RESID 515 (N): 4.247 -0.780 ----- -0.185 -3.762 -0.475 RESID 516 (L): 7.387 0.229 ----- -0.398 3.565 -0.283 RESID 517 (G): 1.913 ----- ----- -0.325 ----- -0.037 RESID 518 (E): -2.967 -0.345 ----- -1.329 -1.556 0.033 RESID 519 (N): -0.543 -0.588 ----- 1.331 -0.785 0.478 RESID 520 (H): 3.161 0.257 ----- -1.185 2.166 0.002 RESID 521 (H): 6.960 0.864 ----- -1.711 0.312 0.232 RESID 522 (L): ----- 0.539 ----- -2.659 1.212 ----- RESID 523 (R): 14.093 1.009 ----- -0.139 -1.456 0.773 RESID 524 (V): 7.527 -0.198 ----- 0.500 -0.849 2.378 RESID 525 (S): 3.223 -0.240 ----- 0.718 -0.075 -0.019 RESID 526 (F): -1.171 -0.168 ----- -1.133 -0.147 -0.449 RESID 527 (S): -3.333 -0.408 ----- 0.133 0.233 -0.183 RESID 528 (K): 3.187 -0.343 ----- -1.070 -0.071 -0.809 RESID 529 (S): 0.709 -0.078 ----- -0.024 0.630 0.401 RESID 530 (T): 2.898 -0.514 ----- -0.654 -0.850 -0.210 DATA CS_STAT_INFO N RMS: 4.112 ppm Count: 171 Average Difference: -0.181 +/- 4.120 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 184 Average Difference: 0.123 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.443 ppm Count: 170 Average Difference: 0.022 +/- 1.447 ppm DATA CS_STAT_INFO CB RMS: 1.674 ppm Count: 151 Average Difference: -0.011 +/- 1.679 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 171 Average Difference: -0.007 +/- 0.639 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 332 (V): N 118.436 118.436 115.963 2.473 RESID 332 (V): HA 4.090 4.090 4.444 -0.354 RESID 332 (V): CA 62.221 62.221 59.657 2.564 RESID 332 (V): CB 32.555 32.555 34.496 -1.941 RESID 332 (V): H 8.152 8.152 7.783 0.369 RESID 333 (S): N 118.633 118.633 117.078 1.555 RESID 333 (S): HA 4.393 4.393 4.202 0.191 RESID 333 (S): CA 57.748 57.748 60.684 -2.937 RESID 333 (S): CB 63.948 63.948 63.132 0.816 RESID 333 (S): H 8.330 8.330 8.885 -0.555 RESID 334 (A): N 125.671 125.671 120.878 4.793 RESID 334 (A): HA 4.280 4.280 4.501 -0.221 RESID 334 (A): CA 52.671 52.671 52.717 -0.046 RESID 334 (A): CB 19.334 19.334 19.944 -0.610 RESID 334 (A): H 8.302 8.302 7.787 0.515 RESID 335 (G): N 106.835 106.835 104.914 1.921 RESID 335 (G): CA 45.204 45.204 45.203 0.001 RESID 335 (G): H 8.216 8.216 7.945 0.271 RESID 336 (G): N 107.412 107.412 109.942 -2.530 RESID 336 (G): CA 45.221 45.221 45.026 0.195 RESID 336 (G): H 8.117 8.117 8.641 -0.524 RESID 337 (N): N 116.088 116.088 116.788 -0.700 RESID 337 (N): HA 4.771 4.771 4.789 -0.018 RESID 337 (N): CA 53.610 53.610 53.171 0.439 RESID 337 (N): CB 37.748 37.748 40.076 -2.328 RESID 337 (N): H 8.468 8.468 8.869 -0.401 RESID 338 (T): N 107.842 107.842 107.165 0.677 RESID 338 (T): HA 3.999 3.999 4.178 -0.179 RESID 338 (T): CA 62.393 62.393 63.365 -0.972 RESID 338 (T): CB 69.303 69.303 67.683 1.620 RESID 338 (T): H 8.064 8.064 8.478 -0.414 RESID 339 (V): N 121.584 121.584 112.375 9.209 RESID 339 (V): CB 32.196 32.196 35.977 -3.781 RESID 339 (V): H 8.432 8.432 7.366 1.066 RESID 340 (L): N 127.153 127.153 121.982 5.171 RESID 340 (L): HA 4.776 4.776 4.647 0.129 RESID 340 (L): CA 52.754 52.754 54.462 -1.708 RESID 340 (L): CB 44.527 44.527 45.399 -0.872 RESID 340 (L): H 9.169 9.169 8.560 0.609 RESID 341 (L): N 122.293 122.293 127.691 -5.398 RESID 341 (L): HA 5.043 5.043 4.999 0.044 RESID 341 (L): CA 53.937 53.937 53.553 0.384 RESID 341 (L): CB 43.440 43.440 44.968 -1.528 RESID 341 (L): H 9.002 9.002 8.759 0.243 RESID 342 (V): N 128.575 128.575 118.760 9.815 RESID 342 (V): HA 5.284 5.284 5.137 0.147 RESID 342 (V): CA 59.533 59.533 59.194 0.339 RESID 342 (V): CB 33.631 33.631 35.154 -1.523 RESID 342 (V): H 9.443 9.443 8.743 0.700 RESID 343 (S): N 119.193 119.193 117.155 2.038 RESID 343 (S): HA 5.434 5.434 5.085 0.349 RESID 343 (S): CA 57.054 57.054 55.784 1.270 RESID 343 (S): CB 66.320 66.320 65.173 1.147 RESID 343 (S): H 9.365 9.365 8.840 0.525 RESID 344 (N): N 116.394 116.394 118.696 -2.302 RESID 344 (N): HA 4.331 4.331 4.368 -0.037 RESID 344 (N): CA 54.458 54.458 53.937 0.521 RESID 344 (N): CB 39.089 39.089 37.788 1.301 RESID 344 (N): H 8.072 8.072 8.589 -0.517 RESID 345 (L): N 111.879 111.879 116.677 -4.798 RESID 345 (L): HA 4.143 4.143 4.282 -0.139 RESID 345 (L): CA 53.770 53.770 54.707 -0.937 RESID 345 (L): CB 42.368 42.368 42.315 0.053 RESID 345 (L): H 8.658 8.658 7.639 1.019 RESID 346 (N): N 115.665 115.665 116.518 -0.853 RESID 346 (N): HA 4.413 4.413 4.697 -0.284 RESID 346 (N): CA 52.409 52.409 53.087 -0.677 RESID 346 (N): CB 38.190 38.190 38.694 -0.504 RESID 346 (N): H 8.315 8.315 8.320 -0.005 RESID 347 (E): N 126.441 126.441 116.868 9.573 RESID 347 (E): HA 3.837 3.837 3.848 -0.011 RESID 347 (E): CA 58.990 58.990 57.729 1.261 RESID 347 (E): CB 29.510 29.510 28.568 0.942 RESID 347 (E): H 9.104 9.104 8.610 0.494 RESID 348 (E): N 114.766 114.766 114.863 -0.097 RESID 348 (E): HA 4.130 4.130 4.425 -0.295 RESID 348 (E): CA 57.573 57.573 56.727 0.846 RESID 348 (E): CB 30.426 30.426 30.968 -0.542 RESID 348 (E): H 7.785 7.785 8.558 -0.773 RESID 349 (M): N 112.793 112.793 114.036 -1.243 RESID 349 (M): HA 4.384 4.384 4.568 -0.184 RESID 349 (M): CA 54.717 54.717 56.521 -1.804 RESID 349 (M): CB 34.761 34.761 35.335 -0.574 RESID 349 (M): H 6.924 6.924 8.095 -1.171 RESID 350 (V): N 116.816 116.816 123.248 -6.432 RESID 350 (V): HA 3.835 3.835 4.079 -0.244 RESID 350 (V): CA 64.331 64.331 63.203 1.128 RESID 350 (V): CB 31.894 31.894 29.037 2.857 RESID 350 (V): H 7.763 7.763 7.809 -0.046 RESID 351 (T): N 112.273 112.273 117.188 -4.915 RESID 351 (T): HA 4.876 4.876 4.461 0.415 RESID 351 (T): CA 58.264 58.264 62.850 -4.586 RESID 351 (T): H 7.292 7.292 8.070 -0.778 RESID 352 (P): HA 4.189 4.189 4.711 -0.522 RESID 352 (P): CA 66.940 66.940 62.521 4.419 RESID 353 (Q): N 114.210 114.210 117.735 -3.525 RESID 353 (Q): HA 4.033 4.033 4.293 -0.260 RESID 353 (Q): CA 59.273 59.273 59.358 -0.085 RESID 353 (Q): CB 27.519 27.519 27.417 0.102 RESID 353 (Q): H 8.345 8.345 8.950 -0.605 RESID 354 (S): N 115.284 115.284 115.251 0.033 RESID 354 (S): HA 4.414 4.414 4.217 0.197 RESID 354 (S): CA 60.544 60.544 61.490 -0.946 RESID 354 (S): CB 63.176 63.176 62.941 0.235 RESID 354 (S): H 8.188 8.188 8.435 -0.247 RESID 355 (L): N 120.373 120.373 120.943 -0.570 RESID 355 (L): HA 4.199 4.199 4.187 0.012 RESID 355 (L): CA 57.690 57.690 58.147 -0.457 RESID 355 (L): CB 41.912 41.912 41.386 0.526 RESID 355 (L): H 7.207 7.207 7.545 -0.338 RESID 356 (F): N 119.330 119.330 119.354 -0.024 RESID 356 (F): HA 3.654 3.654 4.307 -0.653 RESID 356 (F): CA 61.539 61.539 61.171 0.368 RESID 356 (F): CB 38.299 38.299 39.353 -1.054 RESID 356 (F): H 8.386 8.386 7.711 0.675 RESID 357 (T): N 114.690 114.690 115.909 -1.219 RESID 357 (T): HA 3.460 3.460 3.555 -0.095 RESID 357 (T): CA 66.041 66.041 65.352 0.689 RESID 357 (T): CB 68.582 68.582 68.534 0.048 RESID 357 (T): H 8.409 8.409 8.737 -0.328 RESID 358 (L): N 118.626 118.626 123.251 -4.625 RESID 358 (L): HA 3.920 3.920 3.850 0.070 RESID 358 (L): CA 58.493 58.493 58.573 -0.080 RESID 358 (L): CB 42.853 42.853 41.580 1.273 RESID 358 (L): H 7.857 7.857 7.999 -0.142 RESID 359 (F): N 113.525 113.525 113.644 -0.119 RESID 359 (F): HA 3.808 3.808 4.379 -0.571 RESID 359 (F): CA 61.696 61.696 60.155 1.541 RESID 359 (F): CB 37.617 37.617 38.643 -1.026 RESID 359 (F): H 8.560 8.560 8.200 0.360 RESID 360 (G): N 107.015 107.015 106.401 0.614 RESID 360 (G): CA 45.118 45.118 45.349 -0.231 RESID 360 (G): H 7.369 7.369 7.752 -0.383 RESID 361 (V): N 117.398 117.398 119.896 -2.498 RESID 361 (V): HA 3.130 3.130 4.077 -0.947 RESID 361 (V): CA 65.171 65.171 63.585 1.586 RESID 361 (V): CB 32.535 32.535 32.520 0.015 RESID 361 (V): H 6.841 6.841 7.720 -0.879 RESID 362 (Y): N 111.888 111.888 118.132 -6.244 RESID 362 (Y): HA 4.292 4.292 4.553 -0.261 RESID 362 (Y): CA 59.403 59.403 59.945 -0.542 RESID 362 (Y): CB 40.764 40.764 38.382 2.382 RESID 362 (Y): H 7.156 7.156 8.271 -1.115 RESID 363 (G): N 103.160 103.160 103.947 -0.787 RESID 363 (G): CA 43.894 43.894 44.436 -0.542 RESID 363 (G): H 7.473 7.473 7.425 0.048 RESID 364 (D): N 116.898 116.898 119.106 -2.208 RESID 364 (D): HA 4.384 4.384 4.644 -0.260 RESID 364 (D): CA 52.647 52.647 54.687 -2.040 RESID 364 (D): H 8.083 8.083 8.295 -0.212 RESID 366 (Q): N 125.155 125.155 127.056 -1.901 RESID 366 (Q): HA 4.317 4.317 4.324 -0.007 RESID 366 (Q): CA 56.211 56.211 57.832 -1.621 RESID 366 (Q): CB 29.211 29.211 30.059 -0.848 RESID 366 (Q): H 9.638 9.638 8.807 0.831 RESID 367 (R): N 112.164 112.164 114.555 -2.391 RESID 367 (R): HA 5.321 5.321 4.487 0.834 RESID 367 (R): CA 55.519 55.519 55.882 -0.363 RESID 367 (R): CB 35.695 35.695 34.588 1.107 RESID 367 (R): H 7.426 7.426 8.090 -0.664 RESID 368 (V): N 119.377 119.377 117.644 1.733 RESID 368 (V): HA 4.888 4.888 4.480 0.408 RESID 368 (V): CA 60.991 60.991 60.810 0.181 RESID 368 (V): CB 37.192 37.192 36.294 0.898 RESID 368 (V): H 8.564 8.564 8.464 0.100 RESID 369 (K): N 126.587 126.587 122.347 4.240 RESID 369 (K): HA 5.035 5.035 4.649 0.386 RESID 369 (K): CA 54.619 54.619 55.361 -0.742 RESID 369 (K): H 9.065 9.065 8.661 0.404 RESID 370 (I): N 128.806 128.806 122.009 6.797 RESID 370 (I): HA 4.065 4.065 4.395 -0.330 RESID 370 (I): CA 62.798 62.798 58.258 4.540 RESID 370 (I): CB 37.505 37.505 39.698 -2.193 RESID 370 (I): H 8.832 8.832 8.886 -0.054 RESID 371 (L): N 127.476 127.476 124.968 2.508 RESID 371 (L): HA 3.937 3.937 4.769 -0.832 RESID 371 (L): CA 55.179 55.179 54.959 0.221 RESID 371 (L): H 8.020 8.020 8.791 -0.771 RESID 376 (D): N 113.413 113.413 121.184 -7.771 RESID 376 (D): HA 4.406 4.406 5.044 -0.638 RESID 376 (D): CA 52.543 52.543 53.973 -1.430 RESID 376 (D): CB 41.506 41.506 41.480 0.026 RESID 376 (D): H 7.764 7.764 8.564 -0.800 RESID 377 (S): N 114.345 114.345 116.356 -2.011 RESID 377 (S): HA 5.792 5.792 5.273 0.519 RESID 377 (S): CA 57.539 57.539 57.185 0.354 RESID 377 (S): CB 68.010 68.010 67.764 0.245 RESID 377 (S): H 8.378 8.378 8.641 -0.263 RESID 378 (A): N 120.230 120.230 121.871 -1.641 RESID 378 (A): HA 5.170 5.170 4.725 0.445 RESID 378 (A): CA 50.108 50.108 51.342 -1.234 RESID 378 (A): CB 24.307 24.307 22.028 2.279 RESID 378 (A): H 9.189 9.189 8.800 0.389 RESID 379 (L): N 118.025 118.025 120.307 -2.282 RESID 379 (L): HA 5.450 5.450 5.087 0.363 RESID 379 (L): CA 52.336 52.336 54.846 -2.510 RESID 379 (L): CB 44.445 44.445 45.629 -1.184 RESID 379 (L): H 8.859 8.859 8.545 0.314 RESID 380 (I): N 119.985 119.985 126.306 -6.321 RESID 380 (I): HA 4.520 4.520 4.169 0.351 RESID 380 (I): CA 59.377 59.377 60.212 -0.836 RESID 380 (I): CB 40.730 40.730 39.868 0.862 RESID 380 (I): H 8.842 8.842 8.956 -0.114 RESID 381 (Q): N 126.746 126.746 119.826 6.920 RESID 381 (Q): HA 4.956 4.956 4.803 0.153 RESID 381 (Q): CA 54.377 54.377 54.770 -0.393 RESID 381 (Q): CB 31.211 31.211 31.866 -0.655 RESID 381 (Q): H 8.647 8.647 8.694 -0.047 RESID 382 (M): N 124.864 124.864 120.600 4.264 RESID 382 (M): HA 5.228 5.228 4.756 0.472 RESID 382 (M): CA 53.089 53.089 54.304 -1.215 RESID 382 (M): CB 32.829 32.829 37.327 -4.498 RESID 382 (M): H 8.870 8.870 8.573 0.297 RESID 383 (A): N 118.520 118.520 121.547 -3.027 RESID 383 (A): HA 4.004 4.004 4.444 -0.440 RESID 383 (A): CA 55.041 55.041 51.674 3.367 RESID 383 (A): CB 19.855 19.855 19.433 0.422 RESID 383 (A): H 7.535 7.535 8.802 -1.267 RESID 384 (D): N 107.044 107.044 116.644 -9.600 RESID 384 (D): HA 4.441 4.441 4.293 0.148 RESID 384 (D): CA 52.858 52.858 54.715 -1.857 RESID 384 (D): CB 42.160 42.160 39.023 3.137 RESID 384 (D): H 7.049 7.049 7.902 -0.853 RESID 385 (G): N 104.559 104.559 103.945 0.614 RESID 385 (G): CA 45.869 45.869 45.544 0.325 RESID 385 (G): H 8.707 8.707 8.649 0.058 RESID 386 (N): N 121.978 121.978 113.780 8.198 RESID 386 (N): HA 4.459 4.459 4.802 -0.343 RESID 386 (N): CA 55.920 55.920 53.351 2.569 RESID 386 (N): CB 38.034 38.034 40.173 -2.139 RESID 386 (N): H 8.443 8.443 8.154 0.289 RESID 387 (Q): N 119.918 119.918 117.486 2.432 RESID 387 (Q): HA 3.860 3.860 4.518 -0.658 RESID 387 (Q): CA 59.168 59.168 57.983 1.185 RESID 387 (Q): H 8.608 8.608 8.452 0.156 RESID 388 (S): N 111.772 111.772 118.061 -6.289 RESID 388 (S): HA 4.063 4.063 4.443 -0.380 RESID 388 (S): CA 61.598 61.598 61.365 0.232 RESID 388 (S): CB 61.327 61.327 62.827 -1.500 RESID 388 (S): H 7.687 7.687 8.781 -1.094 RESID 389 (Q): N 119.765 119.765 120.131 -0.366 RESID 389 (Q): HA 3.757 3.757 4.262 -0.505 RESID 389 (Q): CA 59.390 59.390 58.559 0.831 RESID 389 (Q): CB 28.239 28.239 27.478 0.761 RESID 389 (Q): H 7.313 7.313 8.759 -1.446 RESID 390 (L): N 119.151 119.151 121.986 -2.835 RESID 390 (L): HA 3.809 3.809 4.208 -0.399 RESID 390 (L): CA 58.206 58.206 57.570 0.636 RESID 390 (L): CB 42.739 42.739 40.912 1.827 RESID 390 (L): H 7.873 7.873 8.009 -0.136 RESID 391 (A): N 117.955 117.955 121.763 -3.808 RESID 391 (A): HA 3.488 3.488 4.173 -0.685 RESID 391 (A): CA 55.101 55.101 55.173 -0.072 RESID 391 (A): CB 18.596 18.596 18.592 0.004 RESID 391 (A): H 8.126 8.126 8.479 -0.353 RESID 392 (M): N 115.175 115.175 119.275 -4.100 RESID 392 (M): HA 3.607 3.607 4.101 -0.494 RESID 392 (M): CA 60.013 60.013 59.465 0.548 RESID 392 (M): CB 33.087 33.087 32.708 0.379 RESID 392 (M): H 8.004 8.004 8.153 -0.149 RESID 393 (N): N 114.643 114.643 116.539 -1.896 RESID 393 (N): HA 4.147 4.147 4.427 -0.280 RESID 393 (N): CA 55.844 55.844 56.284 -0.440 RESID 393 (N): CB 38.108 38.108 38.653 -0.545 RESID 393 (N): H 8.059 8.059 8.108 -0.049 RESID 394 (H): N 113.378 113.378 117.218 -3.840 RESID 394 (H): HA 4.569 4.569 4.506 0.063 RESID 394 (H): CA 57.436 57.436 58.888 -1.452 RESID 394 (H): CB 31.380 31.380 30.914 0.466 RESID 394 (H): H 7.410 7.410 8.207 -0.797 RESID 395 (L): N 113.636 113.636 118.419 -4.783 RESID 395 (L): HA 4.311 4.311 4.282 0.029 RESID 395 (L): CA 54.959 54.959 54.661 0.298 RESID 395 (L): CB 42.445 42.445 41.405 1.040 RESID 395 (L): H 7.928 7.928 8.226 -0.298 RESID 396 (N): N 114.468 114.468 118.709 -4.241 RESID 396 (N): HA 4.192 4.192 4.726 -0.534 RESID 396 (N): CA 56.494 56.494 54.645 1.849 RESID 396 (N): CB 39.606 39.606 39.074 0.532 RESID 396 (N): H 7.337 7.337 8.040 -0.703 RESID 397 (G): N 113.631 113.631 105.710 7.921 RESID 397 (G): CA 45.912 45.912 45.319 0.593 RESID 397 (G): H 8.691 8.691 7.374 1.317 RESID 398 (Q): N 116.743 116.743 119.210 -2.467 RESID 398 (Q): HA 4.304 4.304 4.304 0.000 RESID 398 (Q): CA 53.727 53.727 54.879 -1.152 RESID 398 (Q): CB 27.520 27.520 30.057 -2.537 RESID 398 (Q): H 7.289 7.289 7.998 -0.709 RESID 399 (K): N 118.871 118.871 119.588 -0.717 RESID 399 (K): HA 4.893 4.893 4.286 0.607 RESID 399 (K): CA 55.338 55.338 57.303 -1.965 RESID 399 (K): CB 34.045 34.045 31.598 2.447 RESID 399 (K): H 8.548 8.548 8.269 0.279 RESID 400 (M): N 121.680 121.680 113.136 8.544 RESID 400 (M): HA 4.283 4.283 4.550 -0.267 RESID 400 (M): CA 54.234 54.234 55.408 -1.174 RESID 400 (M): CB 34.079 34.079 31.632 2.447 RESID 400 (M): H 8.832 8.832 8.195 0.637 RESID 401 (Y): N 129.838 129.838 118.523 11.315 RESID 401 (Y): HA 4.367 4.367 4.687 -0.320 RESID 401 (Y): CA 58.517 58.517 59.300 -0.783 RESID 401 (Y): CB 36.199 36.199 41.179 -4.980 RESID 401 (Y): H 10.355 10.355 7.821 2.534 RESID 402 (G): N 102.206 102.206 107.207 -5.001 RESID 402 (G): CA 45.793 45.793 45.135 0.658 RESID 402 (G): H 9.111 9.111 8.080 1.031 RESID 403 (K): N 119.554 119.554 117.457 2.097 RESID 403 (K): HA 4.534 4.534 4.593 -0.059 RESID 403 (K): CA 53.944 53.944 55.003 -1.059 RESID 403 (K): CB 35.262 35.262 34.691 0.571 RESID 403 (K): H 7.511 7.511 7.597 -0.086 RESID 404 (I): N 120.369 120.369 122.016 -1.647 RESID 404 (I): HA 4.028 4.028 3.980 0.048 RESID 404 (I): CA 60.763 60.763 61.218 -0.455 RESID 404 (I): CB 36.887 36.887 37.318 -0.431 RESID 404 (I): H 8.337 8.337 8.885 -0.548 RESID 405 (I): N 125.586 125.586 120.192 5.394 RESID 405 (I): CB 39.713 39.713 36.785 2.928 RESID 405 (I): H 8.724 8.724 7.475 1.249 RESID 406 (R): N 121.668 121.668 124.098 -2.430 RESID 406 (R): HA 5.055 5.055 4.500 0.555 RESID 406 (R): CA 53.736 53.736 56.362 -2.626 RESID 406 (R): CB 31.596 31.596 31.213 0.383 RESID 406 (R): H 8.154 8.154 7.911 0.243 RESID 407 (V): N 124.189 124.189 124.424 -0.235 RESID 407 (V): HA 4.992 4.992 4.946 0.046 RESID 407 (V): CA 61.249 61.249 61.170 0.078 RESID 407 (V): CB 34.454 34.454 36.334 -1.880 RESID 407 (V): H 8.915 8.915 8.215 0.700 RESID 408 (T): N 117.424 117.424 112.042 5.382 RESID 408 (T): HA 4.719 4.719 4.721 -0.002 RESID 408 (T): CA 59.339 59.339 59.772 -0.433 RESID 408 (T): CB 71.919 71.919 72.020 -0.101 RESID 408 (T): H 8.883 8.883 8.915 -0.032 RESID 409 (L): N 120.939 120.939 122.493 -1.554 RESID 409 (L): HA 4.427 4.427 4.618 -0.191 RESID 409 (L): CA 55.004 55.004 53.509 1.495 RESID 409 (L): CB 42.524 42.524 42.405 0.119 RESID 409 (L): H 8.268 8.268 8.540 -0.272 RESID 410 (S): N 118.432 118.432 118.642 -0.210 RESID 410 (S): HA 4.305 4.305 4.496 -0.191 RESID 410 (S): CA 57.162 57.162 58.512 -1.350 RESID 410 (S): CB 64.100 64.100 63.701 0.399 RESID 410 (S): H 8.428 8.428 8.495 -0.067 RESID 414 (T): N 108.862 108.862 110.967 -2.105 RESID 414 (T): HA 4.136 4.136 4.524 -0.388 RESID 414 (T): CA 59.816 59.816 60.269 -0.453 RESID 414 (T): CB 70.800 70.800 70.870 -0.070 RESID 414 (T): H 7.507 7.507 8.197 -0.690 RESID 415 (V): N 121.621 121.621 121.457 0.164 RESID 415 (V): HA 3.822 3.822 4.213 -0.391 RESID 415 (V): CA 61.506 61.506 62.230 -0.723 RESID 415 (V): CB 32.010 32.010 32.414 -0.404 RESID 415 (V): H 8.146 8.146 8.279 -0.133 RESID 416 (Q): N 125.218 125.218 119.304 5.914 RESID 416 (Q): HA 4.094 4.094 4.335 -0.241 RESID 416 (Q): CA 55.773 55.773 55.775 -0.002 RESID 416 (Q): CB 29.525 29.525 29.139 0.386 RESID 416 (Q): H 8.330 8.330 8.511 -0.181 RESID 417 (L): N 123.766 123.766 119.880 3.886 RESID 417 (L): HA 4.438 4.438 4.145 0.293 RESID 417 (L): CA 52.059 52.059 54.697 -2.638 RESID 417 (L): CB 40.725 40.725 39.550 1.175 RESID 417 (L): H 8.331 8.331 8.308 0.023 RESID 418 (P): HA 4.320 4.320 4.290 0.030 RESID 418 (P): CA 62.898 62.898 64.017 -1.119 RESID 418 (P): CB 31.775 31.775 32.188 -0.413 RESID 419 (R): N 120.079 120.079 119.083 0.996 RESID 419 (R): HA 4.143 4.143 4.452 -0.309 RESID 419 (R): CA 56.001 56.001 54.594 1.407 RESID 419 (R): CB 30.528 30.528 31.146 -0.618 RESID 419 (R): H 8.312 8.312 7.666 0.646 RESID 420 (E): N 120.304 120.304 119.475 0.829 RESID 420 (E): HA 4.044 4.044 4.155 -0.111 RESID 420 (E): CA 57.510 57.510 58.342 -0.832 RESID 420 (E): CB 29.326 29.326 29.286 0.040 RESID 420 (E): H 8.373 8.373 8.701 -0.328 RESID 421 (G): N 110.113 110.113 105.495 4.618 RESID 421 (G): CA 45.492 45.492 44.758 0.734 RESID 421 (G): H 8.435 8.435 8.040 0.395 RESID 422 (L): N 120.215 120.215 120.554 -0.339 RESID 422 (L): HA 4.328 4.328 4.898 -0.570 RESID 422 (L): CA 54.684 54.684 54.029 0.655 RESID 422 (L): CB 42.529 42.529 42.217 0.312 RESID 422 (L): H 7.790 7.790 7.951 -0.161 RESID 423 (D): N 119.671 119.671 118.958 0.713 RESID 423 (D): HA 4.522 4.522 4.302 0.220 RESID 423 (D): CA 53.814 53.814 55.471 -1.657 RESID 423 (D): CB 41.016 41.016 40.257 0.759 RESID 423 (D): H 8.245 8.245 8.441 -0.196 RESID 424 (D): N 120.793 120.793 114.129 6.664 RESID 424 (D): HA 4.445 4.445 4.291 0.154 RESID 424 (D): CA 54.392 54.392 55.490 -1.098 RESID 424 (D): CB 40.887 40.887 40.459 0.428 RESID 424 (D): H 8.216 8.216 8.381 -0.165 RESID 425 (Q): N 117.191 117.191 116.607 0.584 RESID 425 (Q): HA 4.105 4.105 4.463 -0.358 RESID 425 (Q): CA 56.115 56.115 56.157 -0.042 RESID 425 (Q): CB 27.199 27.199 31.664 -4.465 RESID 425 (Q): H 8.380 8.380 8.122 0.258 RESID 426 (G): N 106.974 106.974 108.471 -1.497 RESID 426 (G): CA 45.359 45.359 45.572 -0.213 RESID 426 (G): H 8.240 8.240 8.383 -0.143 RESID 427 (L): N 119.079 119.079 118.815 0.264 RESID 427 (L): HA 4.296 4.296 4.490 -0.194 RESID 427 (L): CA 55.145 55.145 55.519 -0.374 RESID 427 (L): CB 42.185 42.185 39.998 2.187 RESID 427 (L): H 7.842 7.842 8.054 -0.212 RESID 428 (T): N 114.326 114.326 110.419 3.907 RESID 428 (T): HA 5.180 5.180 4.328 0.852 RESID 428 (T): CA 60.733 60.733 61.075 -0.342 RESID 428 (T): CB 69.920 69.920 70.387 -0.467 RESID 428 (T): H 8.031 8.031 7.564 0.467 RESID 429 (K): N 122.898 122.898 121.214 1.684 RESID 429 (K): HA 4.257 4.257 4.453 -0.196 RESID 429 (K): CA 54.434 54.434 54.203 0.231 RESID 429 (K): CB 36.499 36.499 32.906 3.593 RESID 429 (K): H 8.787 8.787 8.556 0.231 RESID 430 (D): N 123.273 123.273 124.622 -1.349 RESID 430 (D): HA 4.745 4.745 4.574 0.171 RESID 430 (D): CA 53.195 53.195 52.910 0.285 RESID 430 (D): CB 43.175 43.175 39.837 3.337 RESID 430 (D): H 8.327 8.327 8.377 -0.050 RESID 431 (F): N 123.916 123.916 117.786 6.130 RESID 431 (F): HA 4.518 4.518 4.129 0.389 RESID 431 (F): CA 57.200 57.200 56.314 0.886 RESID 431 (F): CB 40.944 40.944 37.269 3.675 RESID 431 (F): H 8.723 8.723 7.629 1.094 RESID 432 (G): N 108.085 108.085 106.068 2.017 RESID 432 (G): CA 47.309 47.309 45.910 1.399 RESID 432 (G): H 8.741 8.741 8.521 0.220 RESID 433 (N): N 117.492 117.492 116.968 0.524 RESID 433 (N): HA 4.772 4.772 4.916 -0.144 RESID 433 (N): CA 53.187 53.187 52.509 0.678 RESID 433 (N): CB 38.024 38.024 39.983 -1.958 RESID 433 (N): H 8.907 8.907 7.772 1.135 RESID 434 (S): N 113.570 113.570 117.219 -3.649 RESID 434 (S): HA 4.336 4.336 4.538 -0.202 RESID 434 (S): CA 56.275 56.275 57.723 -1.448 RESID 434 (S): CB 63.723 63.723 63.569 0.154 RESID 434 (S): H 7.217 7.217 8.163 -0.946 RESID 435 (P): HA 4.505 4.505 4.417 0.088 RESID 435 (P): CA 63.360 63.360 63.629 -0.269 RESID 436 (L): N 116.190 116.190 114.492 1.698 RESID 436 (L): HA 4.223 4.223 5.054 -0.831 RESID 436 (L): CA 54.521 54.521 54.523 -0.002 RESID 436 (L): CB 41.964 41.964 40.475 1.489 RESID 436 (L): H 8.180 8.180 8.037 0.143 RESID 437 (H): N 120.084 120.084 115.280 4.804 RESID 437 (H): HA 4.408 4.408 5.091 -0.683 RESID 437 (H): CA 56.135 56.135 54.729 1.406 RESID 437 (H): CB 31.500 31.500 32.134 -0.634 RESID 437 (H): H 7.079 7.079 7.125 -0.046 RESID 438 (R): N 123.100 123.100 119.261 3.839 RESID 438 (R): H 9.419 9.419 8.939 0.480 RESID 439 (F): N 118.182 118.182 122.507 -4.325 RESID 439 (F): HA 4.327 4.327 4.444 -0.117 RESID 439 (F): CA 58.654 58.654 59.566 -0.912 RESID 439 (F): CB 37.270 37.270 39.834 -2.563 RESID 439 (F): H 9.546 9.546 8.114 1.432 RESID 443 (G): N 108.659 108.659 104.367 4.292 RESID 443 (G): CA 44.948 44.948 45.093 -0.145 RESID 443 (G): H 8.487 8.487 7.902 0.585 RESID 449 (N): N 117.354 117.354 119.610 -2.256 RESID 449 (N): H 7.701 7.701 8.409 -0.708 RESID 450 (I): N 119.490 119.490 111.842 7.648 RESID 450 (I): HA 3.925 3.925 3.737 0.188 RESID 450 (I): CA 60.361 60.361 62.426 -2.065 RESID 450 (I): CB 37.986 37.986 37.541 0.445 RESID 450 (I): H 7.248 7.248 7.775 -0.527 RESID 451 (F): N 124.548 124.548 120.251 4.297 RESID 451 (F): CB 40.010 40.010 40.355 -0.345 RESID 451 (F): H 7.718 7.718 8.334 -0.616 RESID 453 (P): HA 1.450 1.450 2.393 -0.943 RESID 453 (P): CA 62.380 62.380 61.864 0.516 RESID 454 (S): N 116.618 116.618 116.485 0.133 RESID 454 (S): HA 4.415 4.415 4.523 -0.108 RESID 454 (S): CA 55.657 55.657 57.685 -2.028 RESID 454 (S): CB 65.778 65.778 65.320 0.458 RESID 454 (S): H 6.517 6.517 7.569 -1.052 RESID 455 (A): N 119.555 119.555 122.778 -3.223 RESID 455 (A): HA 4.016 4.016 4.411 -0.395 RESID 455 (A): CA 53.527 53.527 53.469 0.057 RESID 455 (A): CB 18.032 18.032 19.369 -1.337 RESID 455 (A): H 8.333 8.333 8.600 -0.267 RESID 456 (T): N 111.646 111.646 114.100 -2.454 RESID 456 (T): HA 4.432 4.432 4.981 -0.549 RESID 456 (T): CA 62.792 62.792 61.762 1.030 RESID 456 (T): CB 68.470 68.470 71.296 -2.826 RESID 456 (T): H 8.004 8.004 7.500 0.504 RESID 457 (L): N 126.262 126.262 124.245 2.017 RESID 457 (L): HA 4.840 4.840 4.663 0.177 RESID 457 (L): CA 52.152 52.152 54.292 -2.140 RESID 457 (L): CB 44.472 44.472 43.043 1.429 RESID 457 (L): H 9.281 9.281 9.315 -0.034 RESID 458 (H): N 120.612 120.612 125.247 -4.635 RESID 458 (H): HA 4.827 4.827 4.756 0.071 RESID 458 (H): CA 55.127 55.127 56.728 -1.601 RESID 458 (H): CB 33.200 33.200 32.465 0.735 RESID 458 (H): H 8.883 8.883 9.259 -0.376 RESID 459 (L): N 128.382 128.382 120.971 7.411 RESID 459 (L): HA 5.262 5.262 4.884 0.378 RESID 459 (L): CA 53.173 53.173 53.181 -0.008 RESID 459 (L): CB 43.880 43.880 45.223 -1.343 RESID 459 (L): H 9.093 9.093 8.429 0.664 RESID 460 (S): N 112.154 112.154 114.765 -2.611 RESID 460 (S): HA 5.261 5.261 4.855 0.406 RESID 460 (S): CA 57.334 57.334 57.399 -0.065 RESID 460 (S): CB 65.964 65.964 63.588 2.376 RESID 460 (S): H 8.927 8.927 8.637 0.290 RESID 461 (N): N 116.860 116.860 123.383 -6.523 RESID 461 (N): HA 4.381 4.381 4.494 -0.113 RESID 461 (N): CA 53.424 53.424 53.174 0.250 RESID 461 (N): CB 38.181 38.181 38.807 -0.626 RESID 461 (N): H 8.408 8.408 8.772 -0.364 RESID 462 (I): N 117.706 117.706 120.058 -2.352 RESID 462 (I): HA 4.340 4.340 4.098 0.242 RESID 462 (I): CA 58.677 58.677 61.060 -2.383 RESID 462 (I): CB 38.264 38.264 37.160 1.104 RESID 462 (I): H 7.856 7.856 7.472 0.384 RESID 464 (P): HA 4.228 4.228 4.440 -0.212 RESID 464 (P): CA 64.305 64.305 64.584 -0.279 RESID 464 (P): CB 31.721 31.721 32.045 -0.324 RESID 465 (S): N 108.155 108.155 113.566 -5.411 RESID 465 (S): HA 4.122 4.122 4.519 -0.397 RESID 465 (S): CA 58.395 58.395 58.154 0.241 RESID 465 (S): CB 62.901 62.901 63.780 -0.879 RESID 465 (S): H 7.342 7.342 8.210 -0.868 RESID 466 (V): N 122.606 122.606 120.300 2.306 RESID 466 (V): HA 4.004 4.004 4.110 -0.106 RESID 466 (V): CA 62.816 62.816 61.780 1.036 RESID 466 (V): CB 32.613 32.613 33.914 -1.301 RESID 466 (V): H 7.291 7.291 7.163 0.128 RESID 467 (A): N 128.651 128.651 128.861 -0.210 RESID 467 (A): HA 4.765 4.765 4.635 0.130 RESID 467 (A): CA 49.998 49.998 51.205 -1.207 RESID 467 (A): CB 21.435 21.435 21.087 0.348 RESID 467 (A): H 8.832 8.832 7.890 0.942 RESID 468 (E): N 121.861 121.861 119.426 2.435 RESID 468 (E): HA 2.942 2.942 3.742 -0.800 RESID 468 (E): CA 59.835 59.835 59.358 0.477 RESID 468 (E): CB 28.137 28.137 29.180 -1.042 RESID 468 (E): H 9.085 9.085 8.899 0.186 RESID 469 (E): N 115.238 115.238 115.979 -0.741 RESID 469 (E): HA 3.636 3.636 4.128 -0.492 RESID 469 (E): CA 59.975 59.975 58.130 1.845 RESID 469 (E): CB 28.975 28.975 28.974 0.002 RESID 469 (E): H 9.127 9.127 8.578 0.549 RESID 470 (D): N 116.539 116.539 117.600 -1.061 RESID 470 (D): HA 4.279 4.279 4.795 -0.516 RESID 470 (D): CA 57.178 57.178 55.176 2.002 RESID 470 (D): CB 41.111 41.111 44.310 -3.199 RESID 470 (D): H 6.845 6.845 7.779 -0.934 RESID 471 (L): N 118.706 118.706 122.535 -3.829 RESID 471 (L): HA 3.995 3.995 3.880 0.115 RESID 471 (L): CA 57.592 57.592 58.351 -0.759 RESID 471 (L): H 7.174 7.174 8.664 -1.490 RESID 472 (R): N 117.480 117.480 117.796 -0.316 RESID 472 (R): HA 3.602 3.602 4.470 -0.868 RESID 472 (R): CA 61.081 61.081 59.427 1.654 RESID 472 (R): CB 29.813 29.813 28.722 1.091 RESID 472 (R): H 8.427 8.427 8.258 0.169 RESID 473 (T): N 114.788 114.788 116.129 -1.341 RESID 473 (T): HA 3.762 3.762 4.050 -0.288 RESID 473 (T): CA 66.512 66.512 65.418 1.094 RESID 473 (T): CB 68.939 68.939 68.484 0.455 RESID 473 (T): H 7.781 7.781 7.550 0.231 RESID 474 (L): N 120.563 120.563 121.195 -0.632 RESID 474 (L): HA 3.768 3.768 4.013 -0.245 RESID 474 (L): CA 58.275 58.275 58.284 -0.009 RESID 474 (L): CB 42.664 42.664 41.523 1.141 RESID 474 (L): H 7.467 7.467 7.748 -0.281 RESID 475 (F): N 114.134 114.134 117.934 -3.800 RESID 475 (F): HA 3.770 3.770 4.448 -0.678 RESID 475 (F): CA 61.618 61.618 58.888 2.730 RESID 475 (F): CB 38.122 38.122 38.108 0.014 RESID 475 (F): H 7.983 7.983 8.802 -0.819 RESID 476 (A): N 125.602 125.602 120.494 5.108 RESID 476 (A): HA 4.301 4.301 3.449 0.852 RESID 476 (A): CA 54.154 54.154 52.912 1.242 RESID 476 (A): CB 18.030 18.030 17.985 0.045 RESID 476 (A): H 8.591 8.591 7.629 0.962 RESID 477 (N): N 115.515 115.515 112.372 3.143 RESID 477 (N): HA 4.533 4.533 4.777 -0.244 RESID 477 (N): CA 54.536 54.536 52.811 1.725 RESID 477 (N): CB 37.899 37.899 39.920 -2.022 RESID 477 (N): H 7.942 7.942 7.782 0.160 RESID 478 (T): N 107.903 107.903 112.698 -4.795 RESID 478 (T): HA 4.315 4.315 4.332 -0.017 RESID 478 (T): CA 63.079 63.079 64.572 -1.493 RESID 478 (T): CB 71.023 71.023 69.563 1.460 RESID 478 (T): H 7.250 7.250 7.531 -0.281 RESID 479 (G): N 107.479 107.479 108.687 -1.208 RESID 479 (G): CA 44.851 44.851 45.047 -0.195 RESID 479 (G): H 7.945 7.945 7.797 0.148 RESID 480 (G): N 105.949 105.949 109.258 -3.309 RESID 480 (G): CA 43.583 43.583 43.992 -0.409 RESID 480 (G): H 6.830 6.830 7.571 -0.741 RESID 481 (T): N 115.776 115.776 113.655 2.121 RESID 481 (T): HA 4.343 4.343 4.801 -0.458 RESID 481 (T): CA 62.206 62.206 62.091 0.115 RESID 481 (T): CB 70.754 70.754 68.890 1.864 RESID 481 (T): H 9.195 9.195 8.438 0.757 RESID 482 (V): N 124.673 124.673 122.147 2.526 RESID 482 (V): HA 4.118 4.118 4.289 -0.171 RESID 482 (V): CA 62.500 62.500 62.084 0.416 RESID 482 (V): CB 30.909 30.909 33.492 -2.583 RESID 482 (V): H 8.598 8.598 7.782 0.816 RESID 483 (K): N 127.687 127.687 119.723 7.964 RESID 483 (K): HA 4.153 4.153 3.880 0.273 RESID 483 (K): CA 55.958 55.958 57.073 -1.115 RESID 483 (K): CB 33.242 33.242 29.905 3.337 RESID 483 (K): H 9.126 9.126 8.017 1.109 RESID 484 (A): N 117.315 117.315 121.339 -4.024 RESID 484 (A): HA 4.422 4.422 4.120 0.302 RESID 484 (A): CA 52.026 52.026 52.878 -0.852 RESID 484 (A): CB 22.169 22.169 19.580 2.589 RESID 484 (A): H 7.659 7.659 7.542 0.117 RESID 485 (F): N 120.002 120.002 124.903 -4.901 RESID 485 (F): HA 4.735 4.735 5.591 -0.856 RESID 485 (F): CA 57.371 57.371 56.377 0.994 RESID 485 (F): CB 43.341 43.341 41.832 1.509 RESID 485 (F): H 8.343 8.343 8.414 -0.071 RESID 486 (K): N 126.958 126.958 128.402 -1.444 RESID 486 (K): HA 4.146 4.146 4.273 -0.127 RESID 486 (K): CA 56.021 56.021 54.078 1.943 RESID 486 (K): CB 36.627 36.627 35.608 1.019 RESID 486 (K): H 7.970 7.970 8.839 -0.869 RESID 487 (F): N 125.035 125.035 119.349 5.686 RESID 487 (F): HA 4.473 4.473 4.938 -0.465 RESID 487 (F): CA 59.255 59.255 54.463 4.792 RESID 487 (F): CB 40.457 40.457 40.341 0.116 RESID 487 (F): H 8.775 8.775 7.344 1.431 RESID 492 (K): N 114.927 114.927 120.731 -5.804 RESID 492 (K): CB 32.956 32.956 30.858 2.098 RESID 492 (K): H 8.096 8.096 8.329 -0.233 RESID 493 (M): N 112.539 112.539 113.272 -0.733 RESID 493 (M): HA 5.230 5.230 4.582 0.648 RESID 493 (M): CA 53.413 53.413 54.158 -0.745 RESID 493 (M): CB 32.195 32.195 36.543 -4.348 RESID 493 (M): H 7.738 7.738 7.274 0.464 RESID 494 (A): N 119.907 119.907 120.536 -0.629 RESID 494 (A): CB 24.557 24.557 22.490 2.067 RESID 494 (A): H 8.758 8.758 8.522 0.236 RESID 495 (L): N 118.547 118.547 115.935 2.612 RESID 495 (L): HA 4.430 4.430 5.258 -0.828 RESID 495 (L): CA 55.205 55.205 53.748 1.457 RESID 495 (L): CB 45.542 45.542 45.602 -0.060 RESID 495 (L): H 8.263 8.263 8.488 -0.225 RESID 496 (L): N 120.496 120.496 119.427 1.069 RESID 496 (L): HA 5.089 5.089 5.414 -0.325 RESID 496 (L): CA 52.949 52.949 53.914 -0.965 RESID 496 (L): CB 45.607 45.607 46.118 -0.511 RESID 496 (L): H 8.391 8.391 8.967 -0.576 RESID 497 (Q): N 127.280 127.280 120.767 6.513 RESID 497 (Q): HA 5.087 5.087 5.031 0.056 RESID 497 (Q): CA 54.147 54.147 54.509 -0.362 RESID 497 (Q): CB 32.584 32.584 31.963 0.621 RESID 497 (Q): H 8.728 8.728 8.408 0.320 RESID 498 (M): N 124.717 124.717 123.386 1.331 RESID 498 (M): HA 5.665 5.665 4.579 1.086 RESID 498 (M): CA 52.930 52.930 54.404 -1.474 RESID 498 (M): CB 31.133 31.133 33.844 -2.711 RESID 498 (M): H 8.678 8.678 8.369 0.309 RESID 499 (A): N 118.759 118.759 122.906 -4.147 RESID 499 (A): HA 3.912 3.912 4.315 -0.403 RESID 499 (A): CA 55.801 55.801 53.687 2.114 RESID 499 (A): CB 19.594 19.594 19.593 0.001 RESID 499 (A): H 8.139 8.139 8.750 -0.611 RESID 500 (T): N 99.768 99.768 108.230 -8.462 RESID 500 (T): HA 4.722 4.722 4.502 0.220 RESID 500 (T): CA 58.087 58.087 60.405 -2.318 RESID 500 (T): H 6.939 6.939 7.298 -0.359 RESID 501 (V): N 121.001 121.001 123.879 -2.878 RESID 501 (V): HA 3.372 3.372 3.914 -0.542 RESID 501 (V): CA 66.115 66.115 65.846 0.269 RESID 501 (V): CB 31.556 31.556 31.940 -0.384 RESID 501 (V): H 8.712 8.712 8.684 0.028 RESID 502 (E): N 118.994 118.994 120.057 -1.063 RESID 502 (E): HA 3.891 3.891 4.109 -0.218 RESID 502 (E): CA 61.141 61.141 60.330 0.812 RESID 502 (E): CB 29.023 29.023 29.018 0.005 RESID 502 (E): H 8.602 8.602 8.392 0.210 RESID 503 (E): N 118.481 118.481 119.140 -0.659 RESID 503 (E): HA 3.936 3.936 4.211 -0.275 RESID 503 (E): CA 58.747 58.747 58.998 -0.251 RESID 503 (E): CB 28.055 28.055 29.400 -1.345 RESID 503 (E): H 7.921 7.921 8.749 -0.828 RESID 504 (A): N 124.527 124.527 124.055 0.472 RESID 504 (A): HA 4.186 4.186 4.179 0.007 RESID 504 (A): CA 55.880 55.880 55.543 0.337 RESID 504 (A): CB 19.569 19.569 18.616 0.953 RESID 504 (A): H 7.828 7.828 8.274 -0.446 RESID 505 (I): N 117.570 117.570 119.884 -2.314 RESID 505 (I): HA 3.593 3.593 4.001 -0.408 RESID 505 (I): CA 66.680 66.680 65.171 1.509 RESID 505 (I): CB 38.715 38.715 38.111 0.604 RESID 505 (I): H 8.648 8.648 8.727 -0.079 RESID 506 (Q): N 115.758 115.758 119.440 -3.682 RESID 506 (Q): HA 3.696 3.696 4.216 -0.520 RESID 506 (Q): CA 58.302 58.302 58.337 -0.036 RESID 506 (Q): CB 28.270 28.270 28.263 0.007 RESID 506 (Q): H 7.389 7.389 8.320 -0.931 RESID 507 (A): N 117.991 117.991 123.659 -5.668 RESID 507 (A): HA 3.925 3.925 4.176 -0.251 RESID 507 (A): CA 55.336 55.336 55.438 -0.102 RESID 507 (A): CB 18.673 18.673 18.734 -0.061 RESID 507 (A): H 8.046 8.046 8.161 -0.115 RESID 508 (L): N 119.278 119.278 117.571 1.707 RESID 508 (L): HA 3.592 3.592 4.208 -0.616 RESID 508 (L): CA 60.597 60.597 57.632 2.965 RESID 508 (L): CB 42.028 42.028 40.649 1.379 RESID 508 (L): H 8.303 8.303 8.427 -0.124 RESID 509 (I): N 116.682 116.682 121.086 -4.404 RESID 509 (I): HA 3.397 3.397 3.737 -0.340 RESID 509 (I): CA 66.254 66.254 65.926 0.328 RESID 509 (I): CB 38.282 38.282 37.825 0.457 RESID 509 (I): H 7.923 7.923 8.254 -0.331 RESID 510 (D): N 116.726 116.726 119.859 -3.133 RESID 510 (D): HA 4.517 4.517 4.531 -0.014 RESID 510 (D): CA 57.409 57.409 56.922 0.487 RESID 510 (D): CB 41.673 41.673 41.448 0.225 RESID 510 (D): H 7.985 7.985 8.002 -0.017 RESID 511 (L): N 115.930 115.930 117.352 -1.422 RESID 511 (L): HA 4.516 4.516 4.719 -0.203 RESID 511 (L): CA 54.594 54.594 54.703 -0.109 RESID 511 (L): CB 42.305 42.305 42.015 0.290 RESID 511 (L): H 8.486 8.486 8.103 0.383 RESID 512 (H): N 120.091 120.091 119.942 0.149 RESID 512 (H): HA 4.333 4.333 3.997 0.336 RESID 512 (H): CA 60.213 60.213 59.419 0.795 RESID 512 (H): CB 30.717 30.717 29.882 0.835 RESID 512 (H): H 8.426 8.426 7.923 0.503 RESID 513 (N): N 123.067 123.067 113.839 9.228 RESID 513 (N): HA 4.058 4.058 4.538 -0.480 RESID 513 (N): CA 55.184 55.184 52.698 2.486 RESID 513 (N): CB 39.154 39.154 39.209 -0.055 RESID 513 (N): H 8.513 8.513 8.068 0.445 RESID 514 (Y): N 122.626 122.626 122.271 0.355 RESID 514 (Y): HA 3.901 3.901 4.648 -0.747 RESID 514 (Y): CA 60.423 60.423 57.507 2.916 RESID 514 (Y): CB 40.096 40.096 38.733 1.363 RESID 514 (Y): H 8.179 8.179 8.011 0.168 RESID 515 (N): N 124.311 124.311 120.891 3.420 RESID 515 (N): HA 3.976 3.976 4.723 -0.747 RESID 515 (N): CA 53.133 53.133 53.296 -0.163 RESID 515 (N): CB 36.664 36.664 40.058 -3.394 RESID 515 (N): H 7.942 7.942 8.744 -0.802 RESID 516 (L): N 126.151 126.151 119.169 6.982 RESID 516 (L): HA 4.292 4.292 4.035 0.257 RESID 516 (L): CA 54.941 54.941 55.398 -0.457 RESID 516 (L): CB 42.681 42.681 39.402 3.279 RESID 516 (L): H 8.227 8.227 8.345 -0.118 RESID 517 (G): N 106.864 106.864 104.763 2.101 RESID 517 (G): CA 44.123 44.123 44.454 -0.331 RESID 517 (G): H 7.724 7.724 7.797 -0.073 RESID 518 (E): N 116.706 116.706 119.792 -3.086 RESID 518 (E): HA 3.790 3.790 4.150 -0.360 RESID 518 (E): CA 57.430 57.430 58.431 -1.001 RESID 518 (E): CB 27.806 27.806 29.315 -1.509 RESID 518 (E): H 8.788 8.788 8.759 0.029 RESID 519 (N): N 112.693 112.693 113.928 -1.235 RESID 519 (N): HA 4.070 4.070 4.526 -0.456 RESID 519 (N): CA 54.406 54.406 53.303 1.103 RESID 519 (N): CB 37.807 37.807 38.231 -0.424 RESID 519 (N): H 8.747 8.747 8.283 0.464 RESID 520 (H): N 117.678 117.678 113.084 4.594 RESID 520 (H): HA 4.512 4.512 4.247 0.265 RESID 520 (H): CA 55.764 55.764 56.858 -1.095 RESID 520 (H): CB 28.746 28.746 26.923 1.823 RESID 520 (H): H 7.777 7.777 7.704 0.073 RESID 521 (H): N 120.985 120.985 114.970 6.015 RESID 521 (H): HA 4.838 4.838 4.119 0.719 RESID 521 (H): CA 54.557 54.557 56.079 -1.522 RESID 521 (H): CB 28.853 28.853 29.432 -0.579 RESID 521 (H): H 8.348 8.348 7.992 0.356 RESID 522 (L): HA 4.215 4.215 4.101 0.114 RESID 522 (L): CA 55.175 55.175 57.118 -1.943 RESID 522 (L): CB 43.513 43.513 42.858 0.655 RESID 523 (R): N 125.142 125.142 110.913 14.229 RESID 523 (R): HA 5.185 5.185 4.555 0.630 RESID 523 (R): CA 54.569 54.569 54.994 -0.425 RESID 523 (R): CB 31.066 31.066 32.263 -1.197 RESID 523 (R): H 8.390 8.390 7.736 0.654 RESID 524 (V): N 126.763 126.763 119.213 7.550 RESID 524 (V): HA 4.959 4.959 5.101 -0.142 RESID 524 (V): CA 61.518 61.518 61.629 -0.111 RESID 524 (V): CB 34.226 34.226 34.980 -0.754 RESID 524 (V): H 10.635 10.635 8.344 2.291 RESID 525 (S): N 121.217 121.217 119.478 1.739 RESID 525 (S): HA 4.280 4.280 4.459 -0.179 RESID 525 (S): CA 56.945 56.945 56.491 0.454 RESID 525 (S): CB 65.588 65.588 66.753 -1.165 RESID 525 (S): H 8.981 8.981 9.163 -0.182 RESID 526 (F): N 118.805 118.805 120.361 -1.556 RESID 526 (F): HA 4.909 4.909 4.996 -0.087 RESID 526 (F): CA 58.345 58.345 59.218 -0.873 RESID 526 (F): CB 39.681 39.681 39.960 -0.279 RESID 526 (F): H 7.861 7.861 8.461 -0.600 RESID 527 (S): N 111.583 111.583 115.099 -3.516 RESID 527 (S): HA 4.308 4.308 4.703 -0.395 RESID 527 (S): CA 56.622 56.622 56.554 0.068 RESID 527 (S): CB 64.804 64.804 64.639 0.165 RESID 527 (S): H 8.308 8.308 8.492 -0.184 RESID 528 (K): N 125.762 125.762 122.042 3.720 RESID 528 (K): HA 3.935 3.935 4.248 -0.313 RESID 528 (K): CA 56.234 56.234 57.116 -0.882 RESID 528 (K): CB 32.598 32.598 32.609 -0.012 RESID 528 (K): H 7.676 7.676 8.424 -0.748 RESID 529 (S): N 115.630 115.630 115.574 0.056 RESID 529 (S): HA 4.356 4.356 4.446 -0.090 RESID 529 (S): CA 58.359 58.359 58.771 -0.412 RESID 529 (S): CB 64.509 64.509 63.639 0.870 RESID 529 (S): H 8.056 8.056 7.596 0.460 RESID 530 (T): N 113.182 113.182 111.689 1.493 RESID 530 (T): HA 4.338 4.338 4.743 -0.405 RESID 530 (T): CA 60.579 60.579 61.139 -0.560 RESID 530 (T): CB 70.753 70.753 71.122 -0.369 RESID 530 (T): H 7.895 7.895 8.205 -0.310 N HA C CA CB H RESID 333 (S): 1.555 0.191 ----- -2.937 0.816 -0.555 RESID 334 (A): 4.793 -0.221 ----- -0.046 -0.610 0.515 RESID 335 (G): 1.921 ----- ----- 0.001 ----- 0.271 RESID 336 (G): -2.530 ----- ----- 0.195 ----- -0.524 RESID 337 (N): -0.700 -0.018 ----- 0.439 -2.328 -0.401 RESID 338 (T): 0.677 -0.179 ----- -0.972 1.620 -0.414 RESID 339 (V): 9.209 ----- ----- ----- -3.781 1.066 RESID 340 (L): 5.171 0.129 ----- -1.708 -0.872 0.609 RESID 341 (L): -5.398 0.044 ----- 0.384 -1.528 0.243 RESID 342 (V): 9.815 0.147 ----- 0.339 -1.523 0.700 RESID 343 (S): 2.038 0.349 ----- 1.270 1.147 0.525 RESID 344 (N): -2.302 -0.037 ----- 0.521 1.301 -0.517 RESID 345 (L): -4.798 -0.139 ----- -0.937 0.053 1.019 RESID 346 (N): -0.853 -0.284 ----- -0.677 -0.504 -0.005 RESID 347 (E): 9.573 -0.011 ----- 1.261 0.942 0.494 RESID 348 (E): -0.097 -0.295 ----- 0.846 -0.542 -0.773 RESID 349 (M): -1.243 -0.184 ----- -1.804 -0.574 -1.171 RESID 350 (V): -6.432 -0.244 ----- 1.128 2.857 -0.046 RESID 351 (T): -4.915 0.415 ----- -4.586 ----- -0.778 RESID 352 (P): ----- -0.522 ----- 4.419 ----- ----- RESID 353 (Q): -3.525 -0.260 ----- -0.085 0.102 -0.605 RESID 354 (S): 0.033 0.197 ----- -0.946 0.235 -0.247 RESID 355 (L): -0.570 0.012 ----- -0.457 0.526 -0.338 RESID 356 (F): -0.024 -0.653 ----- 0.368 -1.054 0.675 RESID 357 (T): -1.219 -0.095 ----- 0.689 0.048 -0.328 RESID 358 (L): -4.625 0.070 ----- -0.080 1.273 -0.142 RESID 359 (F): -0.119 -0.571 ----- 1.541 -1.026 0.360 RESID 360 (G): 0.614 ----- ----- -0.231 ----- -0.383 RESID 361 (V): -2.498 -0.947 ----- 1.586 0.015 -0.879 RESID 362 (Y): -6.244 -0.261 ----- -0.542 2.382 -1.115 RESID 363 (G): -0.787 ----- ----- -0.542 ----- 0.048 RESID 364 (D): -2.208 -0.260 ----- -2.040 ----- -0.212 RESID 366 (Q): -1.901 -0.007 ----- -1.621 -0.848 0.831 RESID 367 (R): -2.391 0.834 ----- -0.363 1.107 -0.664 RESID 368 (V): 1.733 0.408 ----- 0.181 0.898 0.100 RESID 369 (K): 4.240 0.386 ----- -0.742 ----- 0.404 RESID 370 (I): 6.797 -0.330 ----- 4.540 -2.193 -0.054 RESID 371 (L): 2.508 -0.832 ----- 0.221 ----- -0.771 RESID 376 (D): -7.771 -0.638 ----- -1.430 0.026 -0.800 RESID 377 (S): -2.011 0.519 ----- 0.354 0.245 -0.263 RESID 378 (A): -1.641 0.445 ----- -1.234 2.279 0.389 RESID 379 (L): -2.282 0.363 ----- -2.510 -1.184 0.314 RESID 380 (I): -6.321 0.351 ----- -0.836 0.862 -0.114 RESID 381 (Q): 6.920 0.153 ----- -0.393 -0.655 -0.047 RESID 382 (M): 4.264 0.472 ----- -1.215 -4.498 0.297 RESID 383 (A): -3.027 -0.440 ----- 3.367 0.422 -1.267 RESID 384 (D): -9.600 0.148 ----- -1.857 3.137 -0.853 RESID 385 (G): 0.614 ----- ----- 0.325 ----- 0.058 RESID 386 (N): 8.198 -0.343 ----- 2.569 -2.139 0.289 RESID 387 (Q): 2.432 -0.658 ----- 1.185 ----- 0.156 RESID 388 (S): -6.289 -0.380 ----- 0.232 -1.500 -1.094 RESID 389 (Q): -0.366 -0.505 ----- 0.831 0.761 -1.446 RESID 390 (L): -2.835 -0.399 ----- 0.636 1.827 -0.136 RESID 391 (A): -3.808 -0.685 ----- -0.072 0.004 -0.353 RESID 392 (M): -4.100 -0.494 ----- 0.548 0.379 -0.149 RESID 393 (N): -1.896 -0.280 ----- -0.440 -0.545 -0.049 RESID 394 (H): -3.840 0.063 ----- -1.452 0.466 -0.797 RESID 395 (L): -4.783 0.029 ----- 0.298 1.040 -0.298 RESID 396 (N): -4.241 -0.534 ----- 1.849 0.532 -0.703 RESID 397 (G): 7.921 ----- ----- 0.593 ----- 1.317 RESID 398 (Q): -2.467 0.000 ----- -1.152 -2.537 -0.709 RESID 399 (K): -0.717 0.607 ----- -1.965 2.447 0.279 RESID 400 (M): 8.544 -0.267 ----- -1.174 2.447 0.637 RESID 401 (Y): 11.315 -0.320 ----- -0.783 -4.980 2.534 RESID 402 (G): -5.001 ----- ----- 0.658 ----- 1.031 RESID 403 (K): 2.097 -0.059 ----- -1.059 0.571 -0.086 RESID 404 (I): -1.647 0.048 ----- -0.455 -0.431 -0.548 RESID 405 (I): 5.394 ----- ----- ----- 2.928 1.249 RESID 406 (R): -2.430 0.555 ----- -2.626 0.383 0.243 RESID 407 (V): -0.235 0.046 ----- 0.078 -1.880 0.700 RESID 408 (T): 5.382 -0.002 ----- -0.433 -0.101 -0.032 RESID 409 (L): -1.554 -0.191 ----- 1.495 0.119 -0.272 RESID 410 (S): -0.210 -0.191 ----- -1.350 0.399 -0.067 RESID 414 (T): -2.105 -0.388 ----- -0.453 -0.070 -0.690 RESID 415 (V): 0.164 -0.391 ----- -0.723 -0.404 -0.133 RESID 416 (Q): 5.914 -0.241 ----- -0.002 0.386 -0.181 RESID 417 (L): 3.886 0.293 ----- -2.638 1.175 0.023 RESID 418 (P): ----- 0.030 ----- -1.119 -0.413 ----- RESID 419 (R): 0.996 -0.309 ----- 1.407 -0.618 0.646 RESID 420 (E): 0.829 -0.111 ----- -0.832 0.040 -0.328 RESID 421 (G): 4.618 ----- ----- 0.734 ----- 0.395 RESID 422 (L): -0.339 -0.570 ----- 0.655 0.312 -0.161 RESID 423 (D): 0.713 0.220 ----- -1.657 0.759 -0.196 RESID 424 (D): 6.664 0.154 ----- -1.098 0.428 -0.165 RESID 425 (Q): 0.584 -0.358 ----- -0.042 -4.465 0.258 RESID 426 (G): -1.497 ----- ----- -0.213 ----- -0.143 RESID 427 (L): 0.264 -0.194 ----- -0.374 2.187 -0.212 RESID 428 (T): 3.907 0.852 ----- -0.342 -0.467 0.467 RESID 429 (K): 1.684 -0.196 ----- 0.231 3.593 0.231 RESID 430 (D): -1.349 0.171 ----- 0.285 3.337 -0.050 RESID 431 (F): 6.130 0.389 ----- 0.886 3.675 1.094 RESID 432 (G): 2.017 ----- ----- 1.399 ----- 0.220 RESID 433 (N): 0.524 -0.144 ----- 0.678 -1.958 1.135 RESID 434 (S): -3.649 -0.202 ----- -1.448 0.154 -0.946 RESID 435 (P): ----- 0.088 ----- -0.269 ----- ----- RESID 436 (L): 1.698 -0.831 ----- -0.002 1.489 0.143 RESID 437 (H): 4.804 -0.683 ----- 1.406 -0.634 -0.046 RESID 438 (R): 3.839 ----- ----- ----- ----- 0.480 RESID 439 (F): -4.325 -0.117 ----- -0.912 -2.563 1.432 RESID 443 (G): 4.292 ----- ----- -0.145 ----- 0.585 RESID 449 (N): -2.256 ----- ----- ----- ----- -0.708 RESID 450 (I): 7.648 0.188 ----- -2.065 0.445 -0.527 RESID 451 (F): 4.297 ----- ----- ----- -0.345 -0.616 RESID 453 (P): ----- -0.943 ----- 0.516 ----- ----- RESID 454 (S): 0.133 -0.108 ----- -2.028 0.458 -1.052 RESID 455 (A): -3.223 -0.395 ----- 0.057 -1.337 -0.267 RESID 456 (T): -2.454 -0.549 ----- 1.030 -2.826 0.504 RESID 457 (L): 2.017 0.177 ----- -2.140 1.429 -0.034 RESID 458 (H): -4.635 0.071 ----- -1.601 0.735 -0.376 RESID 459 (L): 7.411 0.378 ----- -0.008 -1.343 0.664 RESID 460 (S): -2.611 0.406 ----- -0.065 2.376 0.290 RESID 461 (N): -6.523 -0.113 ----- 0.250 -0.626 -0.364 RESID 462 (I): -2.352 0.242 ----- -2.383 1.104 0.384 RESID 464 (P): ----- -0.212 ----- -0.279 -0.324 ----- RESID 465 (S): -5.411 -0.397 ----- 0.241 -0.879 -0.868 RESID 466 (V): 2.306 -0.106 ----- 1.036 -1.301 0.128 RESID 467 (A): -0.210 0.130 ----- -1.207 0.348 0.942 RESID 468 (E): 2.435 -0.800 ----- 0.477 -1.042 0.186 RESID 469 (E): -0.741 -0.492 ----- 1.845 0.002 0.549 RESID 470 (D): -1.061 -0.516 ----- 2.002 -3.199 -0.934 RESID 471 (L): -3.829 0.115 ----- -0.759 ----- -1.490 RESID 472 (R): -0.316 -0.868 ----- 1.654 1.091 0.169 RESID 473 (T): -1.341 -0.288 ----- 1.094 0.455 0.231 RESID 474 (L): -0.632 -0.245 ----- -0.009 1.141 -0.281 RESID 475 (F): -3.800 -0.678 ----- 2.730 0.014 -0.819 RESID 476 (A): 5.108 0.852 ----- 1.242 0.045 0.962 RESID 477 (N): 3.143 -0.244 ----- 1.725 -2.022 0.160 RESID 478 (T): -4.795 -0.017 ----- -1.493 1.460 -0.281 RESID 479 (G): -1.208 ----- ----- -0.195 ----- 0.148 RESID 480 (G): -3.309 ----- ----- -0.409 ----- -0.741 RESID 481 (T): 2.121 -0.458 ----- 0.115 1.864 0.757 RESID 482 (V): 2.526 -0.171 ----- 0.416 -2.583 0.816 RESID 483 (K): 7.964 0.273 ----- -1.115 3.337 1.109 RESID 484 (A): -4.024 0.302 ----- -0.852 2.589 0.117 RESID 485 (F): -4.901 -0.856 ----- 0.994 1.509 -0.071 RESID 486 (K): -1.444 -0.127 ----- 1.943 1.019 -0.869 RESID 487 (F): 5.686 -0.465 ----- 4.792 0.116 1.431 RESID 492 (K): -5.804 ----- ----- ----- 2.098 -0.233 RESID 493 (M): -0.733 0.648 ----- -0.745 -4.348 0.464 RESID 494 (A): -0.629 ----- ----- ----- 2.067 0.236 RESID 495 (L): 2.612 -0.828 ----- 1.457 -0.060 -0.225 RESID 496 (L): 1.069 -0.325 ----- -0.965 -0.511 -0.576 RESID 497 (Q): 6.513 0.056 ----- -0.362 0.621 0.320 RESID 498 (M): 1.331 1.086 ----- -1.474 -2.711 0.309 RESID 499 (A): -4.147 -0.403 ----- 2.114 0.001 -0.611 RESID 500 (T): -8.462 0.220 ----- -2.318 ----- -0.359 RESID 501 (V): -2.878 -0.542 ----- 0.269 -0.384 0.028 RESID 502 (E): -1.063 -0.218 ----- 0.812 0.005 0.210 RESID 503 (E): -0.659 -0.275 ----- -0.251 -1.345 -0.828 RESID 504 (A): 0.472 0.007 ----- 0.337 0.953 -0.446 RESID 505 (I): -2.314 -0.408 ----- 1.509 0.604 -0.079 RESID 506 (Q): -3.682 -0.520 ----- -0.036 0.007 -0.931 RESID 507 (A): -5.668 -0.251 ----- -0.102 -0.061 -0.115 RESID 508 (L): 1.707 -0.616 ----- 2.965 1.379 -0.124 RESID 509 (I): -4.404 -0.340 ----- 0.328 0.457 -0.331 RESID 510 (D): -3.133 -0.014 ----- 0.487 0.225 -0.017 RESID 511 (L): -1.422 -0.203 ----- -0.109 0.290 0.383 RESID 512 (H): 0.149 0.336 ----- 0.795 0.835 0.503 RESID 513 (N): 9.228 -0.480 ----- 2.486 -0.055 0.445 RESID 514 (Y): 0.355 -0.747 ----- 2.916 1.363 0.168 RESID 515 (N): 3.420 -0.747 ----- -0.163 -3.394 -0.802 RESID 516 (L): 6.982 0.257 ----- -0.457 3.279 -0.118 RESID 517 (G): 2.101 ----- ----- -0.331 ----- -0.073 RESID 518 (E): -3.086 -0.360 ----- -1.001 -1.509 0.029 RESID 519 (N): -1.235 -0.456 ----- 1.103 -0.424 0.464 RESID 520 (H): 4.594 0.265 ----- -1.095 1.823 0.073 RESID 521 (H): 6.015 0.719 ----- -1.522 -0.579 0.356 RESID 522 (L): ----- 0.114 ----- -1.943 0.655 ----- RESID 523 (R): 14.229 0.630 ----- -0.425 -1.197 0.654 RESID 524 (V): 7.550 -0.142 ----- -0.111 -0.754 2.291 RESID 525 (S): 1.739 -0.179 ----- 0.454 -1.165 -0.182 RESID 526 (F): -1.556 -0.087 ----- -0.873 -0.279 -0.600 RESID 527 (S): -3.516 -0.395 ----- 0.068 0.165 -0.184 RESID 528 (K): 3.720 -0.313 ----- -0.882 -0.012 -0.748 RESID 529 (S): 0.056 -0.090 ----- -0.412 0.870 0.460 RESID 530 (T): 1.493 -0.405 ----- -0.560 -0.369 -0.310 DATA CS_STAT_INFO N RMS: 4.251 ppm Count: 171 Average Difference: -0.261 +/- 4.255 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 184 Average Difference: 0.123 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.396 ppm Count: 170 Average Difference: 0.008 +/- 1.400 ppm DATA CS_STAT_INFO CB RMS: 1.631 ppm Count: 151 Average Difference: -0.033 +/- 1.636 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 171 Average Difference: 0.004 +/- 0.643 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 332 (V): N 118.436 118.436 115.669 2.767 RESID 332 (V): HA 4.090 4.090 4.544 -0.454 RESID 332 (V): CA 62.221 62.221 60.370 1.851 RESID 332 (V): CB 32.555 32.555 34.840 -2.285 RESID 332 (V): H 8.152 8.152 7.817 0.335 RESID 333 (S): N 118.633 118.633 117.181 1.452 RESID 333 (S): HA 4.393 4.393 4.258 0.135 RESID 333 (S): CA 57.748 57.748 61.054 -3.306 RESID 333 (S): CB 63.948 63.948 63.305 0.643 RESID 333 (S): H 8.330 8.330 8.563 -0.233 RESID 334 (A): N 125.671 125.671 120.853 4.818 RESID 334 (A): HA 4.280 4.280 4.538 -0.258 RESID 334 (A): CA 52.671 52.671 52.662 0.009 RESID 334 (A): CB 19.334 19.334 20.213 -0.879 RESID 334 (A): H 8.302 8.302 7.896 0.406 RESID 335 (G): N 106.835 106.835 105.604 1.231 RESID 335 (G): CA 45.204 45.204 45.203 0.001 RESID 335 (G): H 8.216 8.216 7.861 0.355 RESID 336 (G): N 107.412 107.412 109.516 -2.104 RESID 336 (G): CA 45.221 45.221 45.532 -0.311 RESID 336 (G): H 8.117 8.117 7.719 0.398 RESID 337 (N): N 116.088 116.088 119.397 -3.309 RESID 337 (N): HA 4.771 4.771 4.925 -0.154 RESID 337 (N): CA 53.610 53.610 52.395 1.215 RESID 337 (N): CB 37.748 37.748 40.462 -2.714 RESID 337 (N): H 8.468 8.468 9.317 -0.849 RESID 338 (T): N 107.842 107.842 111.990 -4.148 RESID 338 (T): HA 3.999 3.999 4.110 -0.111 RESID 338 (T): CA 62.393 62.393 63.664 -1.271 RESID 338 (T): CB 69.303 69.303 67.501 1.802 RESID 338 (T): H 8.064 8.064 8.490 -0.426 RESID 339 (V): N 121.584 121.584 112.136 9.448 RESID 339 (V): CB 32.196 32.196 36.012 -3.816 RESID 339 (V): H 8.432 8.432 7.313 1.119 RESID 340 (L): N 127.153 127.153 121.968 5.185 RESID 340 (L): HA 4.776 4.776 4.613 0.163 RESID 340 (L): CA 52.754 52.754 54.595 -1.841 RESID 340 (L): CB 44.527 44.527 45.198 -0.671 RESID 340 (L): H 9.169 9.169 8.583 0.586 RESID 341 (L): N 122.293 122.293 127.103 -4.810 RESID 341 (L): HA 5.043 5.043 4.956 0.087 RESID 341 (L): CA 53.937 53.937 54.147 -0.210 RESID 341 (L): CB 43.440 43.440 44.532 -1.091 RESID 341 (L): H 9.002 9.002 8.719 0.283 RESID 342 (V): N 128.575 128.575 117.896 10.679 RESID 342 (V): HA 5.284 5.284 5.070 0.214 RESID 342 (V): CA 59.533 59.533 59.861 -0.327 RESID 342 (V): CB 33.631 33.631 35.600 -1.969 RESID 342 (V): H 9.443 9.443 8.725 0.718 RESID 343 (S): N 119.193 119.193 116.711 2.482 RESID 343 (S): HA 5.434 5.434 4.911 0.523 RESID 343 (S): CA 57.054 57.054 55.513 1.541 RESID 343 (S): CB 66.320 66.320 65.051 1.269 RESID 343 (S): H 9.365 9.365 8.777 0.588 RESID 344 (N): N 116.394 116.394 118.661 -2.267 RESID 344 (N): HA 4.331 4.331 4.355 -0.024 RESID 344 (N): CA 54.458 54.458 53.869 0.589 RESID 344 (N): CB 39.089 39.089 37.845 1.244 RESID 344 (N): H 8.072 8.072 8.840 -0.768 RESID 345 (L): N 111.879 111.879 116.418 -4.539 RESID 345 (L): HA 4.143 4.143 4.311 -0.168 RESID 345 (L): CA 53.770 53.770 54.481 -0.711 RESID 345 (L): CB 42.368 42.368 42.453 -0.085 RESID 345 (L): H 8.658 8.658 8.029 0.629 RESID 346 (N): N 115.665 115.665 116.458 -0.793 RESID 346 (N): HA 4.413 4.413 4.694 -0.281 RESID 346 (N): CA 52.409 52.409 53.095 -0.686 RESID 346 (N): CB 38.190 38.190 38.775 -0.585 RESID 346 (N): H 8.315 8.315 8.310 0.005 RESID 347 (E): N 126.441 126.441 116.962 9.479 RESID 347 (E): HA 3.837 3.837 3.913 -0.076 RESID 347 (E): CA 58.990 58.990 57.800 1.190 RESID 347 (E): CB 29.510 29.510 28.599 0.911 RESID 347 (E): H 9.104 9.104 8.636 0.468 RESID 348 (E): N 114.766 114.766 114.890 -0.124 RESID 348 (E): HA 4.130 4.130 4.459 -0.329 RESID 348 (E): CA 57.573 57.573 56.794 0.780 RESID 348 (E): CB 30.426 30.426 31.014 -0.588 RESID 348 (E): H 7.785 7.785 8.618 -0.833 RESID 349 (M): N 112.793 112.793 114.880 -2.087 RESID 349 (M): HA 4.384 4.384 4.608 -0.224 RESID 349 (M): CA 54.717 54.717 56.421 -1.704 RESID 349 (M): CB 34.761 34.761 35.207 -0.446 RESID 349 (M): H 6.924 6.924 8.094 -1.170 RESID 350 (V): N 116.816 116.816 122.933 -6.117 RESID 350 (V): HA 3.835 3.835 3.996 -0.161 RESID 350 (V): CA 64.331 64.331 63.533 0.798 RESID 350 (V): CB 31.894 31.894 29.766 2.128 RESID 350 (V): H 7.763 7.763 7.714 0.049 RESID 351 (T): N 112.273 112.273 118.148 -5.875 RESID 351 (T): HA 4.876 4.876 4.433 0.443 RESID 351 (T): CA 58.264 58.264 62.774 -4.510 RESID 351 (T): H 7.292 7.292 8.127 -0.835 RESID 352 (P): HA 4.189 4.189 4.663 -0.474 RESID 352 (P): CA 66.940 66.940 62.526 4.414 RESID 353 (Q): N 114.210 114.210 117.874 -3.664 RESID 353 (Q): HA 4.033 4.033 4.265 -0.232 RESID 353 (Q): CA 59.273 59.273 59.506 -0.233 RESID 353 (Q): CB 27.519 27.519 27.421 0.098 RESID 353 (Q): H 8.345 8.345 8.986 -0.641 RESID 354 (S): N 115.284 115.284 115.109 0.175 RESID 354 (S): HA 4.414 4.414 4.381 0.033 RESID 354 (S): CA 60.544 60.544 61.417 -0.873 RESID 354 (S): CB 63.176 63.176 62.972 0.204 RESID 354 (S): H 8.188 8.188 8.438 -0.250 RESID 355 (L): N 120.373 120.373 121.000 -0.627 RESID 355 (L): HA 4.199 4.199 4.232 -0.033 RESID 355 (L): CA 57.690 57.690 58.141 -0.451 RESID 355 (L): CB 41.912 41.912 41.414 0.498 RESID 355 (L): H 7.207 7.207 7.591 -0.384 RESID 356 (F): N 119.330 119.330 119.608 -0.278 RESID 356 (F): HA 3.654 3.654 4.304 -0.650 RESID 356 (F): CA 61.539 61.539 60.722 0.817 RESID 356 (F): CB 38.299 38.299 39.192 -0.893 RESID 356 (F): H 8.386 8.386 7.686 0.700 RESID 357 (T): N 114.690 114.690 115.213 -0.523 RESID 357 (T): HA 3.460 3.460 3.594 -0.134 RESID 357 (T): CA 66.041 66.041 64.723 1.318 RESID 357 (T): CB 68.582 68.582 68.497 0.085 RESID 357 (T): H 8.409 8.409 8.636 -0.227 RESID 358 (L): N 118.626 118.626 124.042 -5.416 RESID 358 (L): HA 3.920 3.920 3.946 -0.026 RESID 358 (L): CA 58.493 58.493 58.373 0.120 RESID 358 (L): CB 42.853 42.853 41.264 1.589 RESID 358 (L): H 7.857 7.857 7.959 -0.102 RESID 359 (F): N 113.525 113.525 113.430 0.095 RESID 359 (F): HA 3.808 3.808 4.378 -0.570 RESID 359 (F): CA 61.696 61.696 60.438 1.258 RESID 359 (F): CB 37.617 37.617 38.491 -0.874 RESID 359 (F): H 8.560 8.560 8.211 0.349 RESID 360 (G): N 107.015 107.015 106.778 0.237 RESID 360 (G): CA 45.118 45.118 45.669 -0.551 RESID 360 (G): H 7.369 7.369 7.771 -0.402 RESID 361 (V): N 117.398 117.398 120.162 -2.764 RESID 361 (V): HA 3.130 3.130 4.086 -0.956 RESID 361 (V): CA 65.171 65.171 64.112 1.059 RESID 361 (V): CB 32.535 32.535 32.727 -0.192 RESID 361 (V): H 6.841 6.841 7.668 -0.827 RESID 362 (Y): N 111.888 111.888 118.832 -6.944 RESID 362 (Y): HA 4.292 4.292 4.585 -0.293 RESID 362 (Y): CA 59.403 59.403 59.811 -0.408 RESID 362 (Y): CB 40.764 40.764 38.145 2.619 RESID 362 (Y): H 7.156 7.156 8.146 -0.990 RESID 363 (G): N 103.160 103.160 103.526 -0.366 RESID 363 (G): CA 43.894 43.894 44.443 -0.549 RESID 363 (G): H 7.473 7.473 7.496 -0.023 RESID 364 (D): N 116.898 116.898 119.789 -2.891 RESID 364 (D): HA 4.384 4.384 4.991 -0.607 RESID 364 (D): CA 52.647 52.647 55.178 -2.531 RESID 364 (D): H 8.083 8.083 8.358 -0.275 RESID 366 (Q): N 125.155 125.155 121.170 3.985 RESID 366 (Q): HA 4.317 4.317 4.633 -0.316 RESID 366 (Q): CA 56.211 56.211 56.571 -0.360 RESID 366 (Q): CB 29.211 29.211 32.231 -3.020 RESID 366 (Q): H 9.638 9.638 9.122 0.516 RESID 367 (R): N 112.164 112.164 115.542 -3.378 RESID 367 (R): HA 5.321 5.321 4.582 0.739 RESID 367 (R): CA 55.519 55.519 55.494 0.025 RESID 367 (R): CB 35.695 35.695 34.862 0.833 RESID 367 (R): H 7.426 7.426 8.071 -0.645 RESID 368 (V): N 119.377 119.377 117.417 1.960 RESID 368 (V): HA 4.888 4.888 4.576 0.312 RESID 368 (V): CA 60.991 60.991 60.959 0.032 RESID 368 (V): CB 37.192 37.192 36.301 0.891 RESID 368 (V): H 8.564 8.564 8.493 0.071 RESID 369 (K): N 126.587 126.587 122.760 3.827 RESID 369 (K): HA 5.035 5.035 4.797 0.238 RESID 369 (K): CA 54.619 54.619 55.221 -0.602 RESID 369 (K): H 9.065 9.065 8.644 0.421 RESID 370 (I): N 128.806 128.806 122.997 5.809 RESID 370 (I): HA 4.065 4.065 4.303 -0.238 RESID 370 (I): CA 62.798 62.798 60.193 2.605 RESID 370 (I): CB 37.505 37.505 40.736 -3.231 RESID 370 (I): H 8.832 8.832 8.744 0.088 RESID 371 (L): N 127.476 127.476 124.702 2.774 RESID 371 (L): HA 3.937 3.937 4.845 -0.908 RESID 371 (L): CA 55.179 55.179 54.283 0.896 RESID 371 (L): H 8.020 8.020 8.543 -0.523 RESID 376 (D): N 113.413 113.413 121.223 -7.810 RESID 376 (D): HA 4.406 4.406 4.726 -0.320 RESID 376 (D): CA 52.543 52.543 55.161 -2.618 RESID 376 (D): CB 41.506 41.506 41.461 0.045 RESID 376 (D): H 7.764 7.764 8.523 -0.759 RESID 377 (S): N 114.345 114.345 115.666 -1.321 RESID 377 (S): HA 5.792 5.792 5.140 0.652 RESID 377 (S): CA 57.539 57.539 57.185 0.354 RESID 377 (S): CB 68.010 68.010 66.960 1.050 RESID 377 (S): H 8.378 8.378 8.667 -0.289 RESID 378 (A): N 120.230 120.230 121.456 -1.226 RESID 378 (A): HA 5.170 5.170 4.772 0.398 RESID 378 (A): CA 50.108 50.108 51.475 -1.367 RESID 378 (A): CB 24.307 24.307 22.205 2.102 RESID 378 (A): H 9.189 9.189 8.825 0.364 RESID 379 (L): N 118.025 118.025 120.426 -2.401 RESID 379 (L): HA 5.450 5.450 4.965 0.485 RESID 379 (L): CA 52.336 52.336 54.769 -2.433 RESID 379 (L): CB 44.445 44.445 45.644 -1.199 RESID 379 (L): H 8.859 8.859 8.513 0.346 RESID 380 (I): N 119.985 119.985 126.573 -6.588 RESID 380 (I): HA 4.520 4.520 4.148 0.372 RESID 380 (I): CA 59.377 59.377 60.284 -0.907 RESID 380 (I): CB 40.730 40.730 39.681 1.049 RESID 380 (I): H 8.842 8.842 8.825 0.017 RESID 381 (Q): N 126.746 126.746 121.664 5.082 RESID 381 (Q): HA 4.956 4.956 4.803 0.153 RESID 381 (Q): CA 54.377 54.377 54.585 -0.208 RESID 381 (Q): CB 31.211 31.211 31.623 -0.412 RESID 381 (Q): H 8.647 8.647 8.780 -0.133 RESID 382 (M): N 124.864 124.864 121.028 3.836 RESID 382 (M): HA 5.228 5.228 4.853 0.375 RESID 382 (M): CA 53.089 53.089 53.370 -0.281 RESID 382 (M): CB 32.829 32.829 36.720 -3.891 RESID 382 (M): H 8.870 8.870 8.699 0.171 RESID 383 (A): N 118.520 118.520 121.853 -3.333 RESID 383 (A): HA 4.004 4.004 4.306 -0.302 RESID 383 (A): CA 55.041 55.041 52.562 2.479 RESID 383 (A): CB 19.855 19.855 18.993 0.862 RESID 383 (A): H 7.535 7.535 8.537 -1.002 RESID 384 (D): N 107.044 107.044 115.184 -8.140 RESID 384 (D): HA 4.441 4.441 4.328 0.113 RESID 384 (D): CA 52.858 52.858 54.295 -1.437 RESID 384 (D): CB 42.160 42.160 38.926 3.234 RESID 384 (D): H 7.049 7.049 8.285 -1.236 RESID 385 (G): N 104.559 104.559 104.471 0.088 RESID 385 (G): CA 45.869 45.869 45.476 0.393 RESID 385 (G): H 8.707 8.707 8.430 0.277 RESID 386 (N): N 121.978 121.978 114.638 7.340 RESID 386 (N): HA 4.459 4.459 4.756 -0.297 RESID 386 (N): CA 55.920 55.920 53.208 2.712 RESID 386 (N): CB 38.034 38.034 39.402 -1.368 RESID 386 (N): H 8.443 8.443 8.289 0.154 RESID 387 (Q): N 119.918 119.918 118.285 1.633 RESID 387 (Q): HA 3.860 3.860 4.569 -0.709 RESID 387 (Q): CA 59.168 59.168 57.462 1.706 RESID 387 (Q): H 8.608 8.608 8.383 0.225 RESID 388 (S): N 111.772 111.772 117.310 -5.538 RESID 388 (S): HA 4.063 4.063 4.197 -0.134 RESID 388 (S): CA 61.598 61.598 61.347 0.251 RESID 388 (S): CB 61.327 61.327 62.751 -1.424 RESID 388 (S): H 7.687 7.687 8.686 -0.999 RESID 389 (Q): N 119.765 119.765 120.281 -0.516 RESID 389 (Q): HA 3.757 3.757 4.269 -0.512 RESID 389 (Q): CA 59.390 59.390 58.428 0.961 RESID 389 (Q): CB 28.239 28.239 27.519 0.720 RESID 389 (Q): H 7.313 7.313 8.851 -1.538 RESID 390 (L): N 119.151 119.151 122.084 -2.933 RESID 390 (L): HA 3.809 3.809 4.177 -0.368 RESID 390 (L): CA 58.206 58.206 57.624 0.582 RESID 390 (L): CB 42.739 42.739 40.886 1.853 RESID 390 (L): H 7.873 7.873 7.930 -0.057 RESID 391 (A): N 117.955 117.955 121.598 -3.643 RESID 391 (A): HA 3.488 3.488 4.102 -0.614 RESID 391 (A): CA 55.101 55.101 55.142 -0.041 RESID 391 (A): CB 18.596 18.596 18.578 0.018 RESID 391 (A): H 8.126 8.126 8.375 -0.249 RESID 392 (M): N 115.175 115.175 118.983 -3.808 RESID 392 (M): HA 3.607 3.607 4.048 -0.441 RESID 392 (M): CA 60.013 60.013 59.779 0.234 RESID 392 (M): CB 33.087 33.087 32.705 0.382 RESID 392 (M): H 8.004 8.004 8.193 -0.189 RESID 393 (N): N 114.643 114.643 116.497 -1.854 RESID 393 (N): HA 4.147 4.147 4.425 -0.278 RESID 393 (N): CA 55.844 55.844 56.200 -0.356 RESID 393 (N): CB 38.108 38.108 38.666 -0.558 RESID 393 (N): H 8.059 8.059 8.116 -0.057 RESID 394 (H): N 113.378 113.378 117.304 -3.926 RESID 394 (H): HA 4.569 4.569 4.544 0.025 RESID 394 (H): CA 57.436 57.436 58.568 -1.132 RESID 394 (H): CB 31.380 31.380 30.967 0.413 RESID 394 (H): H 7.410 7.410 8.216 -0.806 RESID 395 (L): N 113.636 113.636 117.354 -3.718 RESID 395 (L): HA 4.311 4.311 4.361 -0.050 RESID 395 (L): CA 54.959 54.959 54.821 0.138 RESID 395 (L): CB 42.445 42.445 42.129 0.316 RESID 395 (L): H 7.928 7.928 8.068 -0.140 RESID 396 (N): N 114.468 114.468 119.790 -5.322 RESID 396 (N): HA 4.192 4.192 4.742 -0.550 RESID 396 (N): CA 56.494 56.494 54.663 1.831 RESID 396 (N): CB 39.606 39.606 39.101 0.505 RESID 396 (N): H 7.337 7.337 8.037 -0.700 RESID 397 (G): N 113.631 113.631 105.356 8.275 RESID 397 (G): CA 45.912 45.912 45.532 0.380 RESID 397 (G): H 8.691 8.691 7.729 0.962 RESID 398 (Q): N 116.743 116.743 119.563 -2.820 RESID 398 (Q): HA 4.304 4.304 4.171 0.133 RESID 398 (Q): CA 53.727 53.727 54.915 -1.188 RESID 398 (Q): CB 27.520 27.520 28.914 -1.394 RESID 398 (Q): H 7.289 7.289 7.892 -0.603 RESID 399 (K): N 118.871 118.871 120.059 -1.188 RESID 399 (K): HA 4.893 4.893 4.311 0.582 RESID 399 (K): CA 55.338 55.338 57.240 -1.902 RESID 399 (K): CB 34.045 34.045 31.534 2.511 RESID 399 (K): H 8.548 8.548 8.236 0.312 RESID 400 (M): N 121.680 121.680 115.252 6.428 RESID 400 (M): HA 4.283 4.283 4.718 -0.435 RESID 400 (M): CA 54.234 54.234 54.790 -0.556 RESID 400 (M): CB 34.079 34.079 32.182 1.897 RESID 400 (M): H 8.832 8.832 8.317 0.515 RESID 401 (Y): N 129.838 129.838 119.344 10.494 RESID 401 (Y): HA 4.367 4.367 4.720 -0.353 RESID 401 (Y): CA 58.517 58.517 59.357 -0.840 RESID 401 (Y): CB 36.199 36.199 41.246 -5.048 RESID 401 (Y): H 10.355 10.355 7.888 2.467 RESID 402 (G): N 102.206 102.206 107.289 -5.083 RESID 402 (G): CA 45.793 45.793 45.111 0.682 RESID 402 (G): H 9.111 9.111 8.085 1.026 RESID 403 (K): N 119.554 119.554 117.498 2.056 RESID 403 (K): HA 4.534 4.534 4.600 -0.066 RESID 403 (K): CA 53.944 53.944 55.050 -1.106 RESID 403 (K): CB 35.262 35.262 34.737 0.525 RESID 403 (K): H 7.511 7.511 7.601 -0.090 RESID 404 (I): N 120.369 120.369 122.014 -1.645 RESID 404 (I): HA 4.028 4.028 3.989 0.039 RESID 404 (I): CA 60.763 60.763 61.142 -0.379 RESID 404 (I): CB 36.887 36.887 37.361 -0.474 RESID 404 (I): H 8.337 8.337 8.885 -0.548 RESID 405 (I): N 125.586 125.586 120.324 5.262 RESID 405 (I): CB 39.713 39.713 36.901 2.812 RESID 405 (I): H 8.724 8.724 7.476 1.248 RESID 406 (R): N 121.668 121.668 124.831 -3.163 RESID 406 (R): HA 5.055 5.055 4.542 0.513 RESID 406 (R): CA 53.736 53.736 56.195 -2.459 RESID 406 (R): CB 31.596 31.596 31.250 0.346 RESID 406 (R): H 8.154 8.154 7.943 0.211 RESID 407 (V): N 124.189 124.189 124.895 -0.706 RESID 407 (V): HA 4.992 4.992 4.766 0.226 RESID 407 (V): CA 61.249 61.249 61.268 -0.019 RESID 407 (V): CB 34.454 34.454 36.222 -1.768 RESID 407 (V): H 8.915 8.915 8.105 0.810 RESID 408 (T): N 117.424 117.424 114.064 3.360 RESID 408 (T): HA 4.719 4.719 4.660 0.059 RESID 408 (T): CA 59.339 59.339 60.321 -0.981 RESID 408 (T): CB 71.919 71.919 72.040 -0.121 RESID 408 (T): H 8.883 8.883 8.782 0.101 RESID 409 (L): N 120.939 120.939 123.105 -2.166 RESID 409 (L): HA 4.427 4.427 4.277 0.150 RESID 409 (L): CA 55.004 55.004 55.016 -0.012 RESID 409 (L): CB 42.524 42.524 42.538 -0.014 RESID 409 (L): H 8.268 8.268 8.363 -0.095 RESID 410 (S): N 118.432 118.432 114.543 3.889 RESID 410 (S): HA 4.305 4.305 4.634 -0.329 RESID 410 (S): CA 57.162 57.162 57.102 0.060 RESID 410 (S): CB 64.100 64.100 64.212 -0.112 RESID 410 (S): H 8.428 8.428 8.454 -0.026 RESID 414 (T): N 108.862 108.862 113.000 -4.138 RESID 414 (T): HA 4.136 4.136 4.613 -0.477 RESID 414 (T): CA 59.816 59.816 60.682 -0.866 RESID 414 (T): CB 70.800 70.800 71.166 -0.366 RESID 414 (T): H 7.507 7.507 8.148 -0.641 RESID 415 (V): N 121.621 121.621 118.273 3.348 RESID 415 (V): HA 3.822 3.822 4.480 -0.658 RESID 415 (V): CA 61.506 61.506 60.012 1.494 RESID 415 (V): CB 32.010 32.010 34.798 -2.788 RESID 415 (V): H 8.146 8.146 8.263 -0.117 RESID 416 (Q): N 125.218 125.218 117.777 7.441 RESID 416 (Q): HA 4.094 4.094 4.358 -0.264 RESID 416 (Q): CA 55.773 55.773 56.031 -0.258 RESID 416 (Q): CB 29.525 29.525 28.806 0.719 RESID 416 (Q): H 8.330 8.330 8.324 0.006 RESID 417 (L): N 123.766 123.766 120.242 3.524 RESID 417 (L): HA 4.438 4.438 4.105 0.333 RESID 417 (L): CA 52.059 52.059 54.551 -2.492 RESID 417 (L): CB 40.725 40.725 40.361 0.364 RESID 417 (L): H 8.331 8.331 8.114 0.217 RESID 418 (P): HA 4.320 4.320 4.360 -0.040 RESID 418 (P): CA 62.898 62.898 63.418 -0.520 RESID 418 (P): CB 31.775 31.775 32.000 -0.225 RESID 419 (R): N 120.079 120.079 119.918 0.161 RESID 419 (R): HA 4.143 4.143 4.282 -0.139 RESID 419 (R): CA 56.001 56.001 55.199 0.802 RESID 419 (R): CB 30.528 30.528 30.642 -0.114 RESID 419 (R): H 8.312 8.312 7.929 0.383 RESID 420 (E): N 120.304 120.304 119.160 1.144 RESID 420 (E): HA 4.044 4.044 4.124 -0.080 RESID 420 (E): CA 57.510 57.510 58.383 -0.873 RESID 420 (E): CB 29.326 29.326 29.341 -0.015 RESID 420 (E): H 8.373 8.373 8.675 -0.302 RESID 421 (G): N 110.113 110.113 105.338 4.775 RESID 421 (G): CA 45.492 45.492 44.762 0.730 RESID 421 (G): H 8.435 8.435 8.096 0.339 RESID 422 (L): N 120.215 120.215 121.058 -0.843 RESID 422 (L): HA 4.328 4.328 5.087 -0.759 RESID 422 (L): CA 54.684 54.684 53.705 0.979 RESID 422 (L): CB 42.529 42.529 42.189 0.340 RESID 422 (L): H 7.790 7.790 8.005 -0.215 RESID 423 (D): N 119.671 119.671 119.091 0.580 RESID 423 (D): HA 4.522 4.522 4.295 0.227 RESID 423 (D): CA 53.814 53.814 55.596 -1.782 RESID 423 (D): CB 41.016 41.016 40.387 0.629 RESID 423 (D): H 8.245 8.245 8.515 -0.270 RESID 424 (D): N 120.793 120.793 114.520 6.273 RESID 424 (D): HA 4.445 4.445 4.334 0.111 RESID 424 (D): CA 54.392 54.392 55.181 -0.789 RESID 424 (D): CB 40.887 40.887 40.452 0.435 RESID 424 (D): H 8.216 8.216 8.388 -0.172 RESID 425 (Q): N 117.191 117.191 116.742 0.449 RESID 425 (Q): HA 4.105 4.105 4.558 -0.453 RESID 425 (Q): CA 56.115 56.115 56.463 -0.348 RESID 425 (Q): CB 27.199 27.199 31.542 -4.343 RESID 425 (Q): H 8.380 8.380 8.245 0.135 RESID 426 (G): N 106.974 106.974 108.410 -1.436 RESID 426 (G): CA 45.359 45.359 45.546 -0.187 RESID 426 (G): H 8.240 8.240 8.371 -0.131 RESID 427 (L): N 119.079 119.079 119.992 -0.913 RESID 427 (L): HA 4.296 4.296 4.407 -0.111 RESID 427 (L): CA 55.145 55.145 55.219 -0.074 RESID 427 (L): CB 42.185 42.185 40.158 2.027 RESID 427 (L): H 7.842 7.842 8.058 -0.216 RESID 428 (T): N 114.326 114.326 109.472 4.854 RESID 428 (T): HA 5.180 5.180 4.453 0.727 RESID 428 (T): CA 60.733 60.733 60.544 0.189 RESID 428 (T): CB 69.920 69.920 70.891 -0.972 RESID 428 (T): H 8.031 8.031 7.395 0.636 RESID 429 (K): N 122.898 122.898 121.327 1.571 RESID 429 (K): HA 4.257 4.257 4.541 -0.284 RESID 429 (K): CA 54.434 54.434 55.732 -1.298 RESID 429 (K): CB 36.499 36.499 33.999 2.500 RESID 429 (K): H 8.787 8.787 8.644 0.143 RESID 430 (D): N 123.273 123.273 125.063 -1.790 RESID 430 (D): HA 4.745 4.745 4.602 0.143 RESID 430 (D): CA 53.195 53.195 52.509 0.686 RESID 430 (D): CB 43.175 43.175 39.778 3.397 RESID 430 (D): H 8.327 8.327 8.848 -0.521 RESID 431 (F): N 123.916 123.916 118.622 5.294 RESID 431 (F): HA 4.518 4.518 4.109 0.409 RESID 431 (F): CA 57.200 57.200 56.353 0.847 RESID 431 (F): CB 40.944 40.944 37.126 3.818 RESID 431 (F): H 8.723 8.723 7.652 1.071 RESID 432 (G): N 108.085 108.085 106.295 1.790 RESID 432 (G): CA 47.309 47.309 46.096 1.214 RESID 432 (G): H 8.741 8.741 8.502 0.239 RESID 433 (N): N 117.492 117.492 116.424 1.068 RESID 433 (N): HA 4.772 4.772 4.862 -0.090 RESID 433 (N): CA 53.187 53.187 52.419 0.768 RESID 433 (N): CB 38.024 38.024 39.751 -1.727 RESID 433 (N): H 8.907 8.907 7.899 1.008 RESID 434 (S): N 113.570 113.570 117.904 -4.334 RESID 434 (S): HA 4.336 4.336 4.557 -0.221 RESID 434 (S): CA 56.275 56.275 56.889 -0.614 RESID 434 (S): CB 63.723 63.723 64.500 -0.777 RESID 434 (S): H 7.217 7.217 8.284 -1.067 RESID 435 (P): HA 4.505 4.505 4.669 -0.164 RESID 435 (P): CA 63.360 63.360 63.803 -0.443 RESID 436 (L): N 116.190 116.190 115.358 0.832 RESID 436 (L): HA 4.223 4.223 5.117 -0.894 RESID 436 (L): CA 54.521 54.521 55.434 -0.913 RESID 436 (L): CB 41.964 41.964 42.161 -0.197 RESID 436 (L): H 8.180 8.180 7.519 0.661 RESID 437 (H): N 120.084 120.084 113.493 6.591 RESID 437 (H): HA 4.408 4.408 5.128 -0.720 RESID 437 (H): CA 56.135 56.135 54.813 1.322 RESID 437 (H): CB 31.500 31.500 32.093 -0.593 RESID 437 (H): H 7.079 7.079 7.500 -0.421 RESID 438 (R): N 123.100 123.100 117.331 5.769 RESID 438 (R): H 9.419 9.419 8.620 0.798 RESID 439 (F): N 118.182 118.182 119.290 -1.108 RESID 439 (F): HA 4.327 4.327 4.788 -0.461 RESID 439 (F): CA 58.654 58.654 57.734 0.919 RESID 439 (F): CB 37.270 37.270 41.192 -3.922 RESID 439 (F): H 9.546 9.546 8.415 1.131 RESID 443 (G): N 108.659 108.659 106.336 2.323 RESID 443 (G): CA 44.948 44.948 45.114 -0.166 RESID 443 (G): H 8.487 8.487 8.221 0.266 RESID 449 (N): N 117.354 117.354 115.361 1.993 RESID 449 (N): H 7.701 7.701 6.852 0.849 RESID 450 (I): N 119.490 119.490 111.200 8.290 RESID 450 (I): HA 3.925 3.925 4.486 -0.561 RESID 450 (I): CA 60.361 60.361 59.700 0.661 RESID 450 (I): CB 37.986 37.986 41.716 -3.730 RESID 450 (I): H 7.248 7.248 6.882 0.366 RESID 451 (F): N 124.548 124.548 118.798 5.750 RESID 451 (F): CB 40.010 40.010 41.496 -1.486 RESID 451 (F): H 7.718 7.718 8.148 -0.430 RESID 453 (P): HA 1.450 1.450 2.153 -0.703 RESID 453 (P): CA 62.380 62.380 61.519 0.861 RESID 454 (S): N 116.618 116.618 116.269 0.349 RESID 454 (S): HA 4.415 4.415 4.525 -0.110 RESID 454 (S): CA 55.657 55.657 57.534 -1.877 RESID 454 (S): CB 65.778 65.778 65.633 0.145 RESID 454 (S): H 6.517 6.517 7.636 -1.119 RESID 455 (A): N 119.555 119.555 123.069 -3.514 RESID 455 (A): HA 4.016 4.016 4.449 -0.433 RESID 455 (A): CA 53.527 53.527 53.630 -0.103 RESID 455 (A): CB 18.032 18.032 19.432 -1.400 RESID 455 (A): H 8.333 8.333 8.650 -0.317 RESID 456 (T): N 111.646 111.646 114.201 -2.555 RESID 456 (T): HA 4.432 4.432 5.034 -0.602 RESID 456 (T): CA 62.792 62.792 62.284 0.508 RESID 456 (T): CB 68.470 68.470 71.187 -2.717 RESID 456 (T): H 8.004 8.004 7.516 0.488 RESID 457 (L): N 126.262 126.262 123.887 2.375 RESID 457 (L): HA 4.840 4.840 4.666 0.174 RESID 457 (L): CA 52.152 52.152 54.328 -2.176 RESID 457 (L): CB 44.472 44.472 42.971 1.501 RESID 457 (L): H 9.281 9.281 9.299 -0.018 RESID 458 (H): N 120.612 120.612 125.101 -4.489 RESID 458 (H): HA 4.827 4.827 4.751 0.076 RESID 458 (H): CA 55.127 55.127 56.971 -1.844 RESID 458 (H): CB 33.200 33.200 32.401 0.799 RESID 458 (H): H 8.883 8.883 9.195 -0.312 RESID 459 (L): N 128.382 128.382 120.454 7.928 RESID 459 (L): HA 5.262 5.262 4.848 0.414 RESID 459 (L): CA 53.173 53.173 53.365 -0.192 RESID 459 (L): CB 43.880 43.880 45.080 -1.200 RESID 459 (L): H 9.093 9.093 8.677 0.416 RESID 460 (S): N 112.154 112.154 116.002 -3.848 RESID 460 (S): HA 5.261 5.261 4.881 0.380 RESID 460 (S): CA 57.334 57.334 58.252 -0.918 RESID 460 (S): CB 65.964 65.964 64.662 1.302 RESID 460 (S): H 8.927 8.927 8.589 0.338 RESID 461 (N): N 116.860 116.860 119.789 -2.929 RESID 461 (N): HA 4.381 4.381 4.579 -0.198 RESID 461 (N): CA 53.424 53.424 53.940 -0.516 RESID 461 (N): CB 38.181 38.181 38.704 -0.523 RESID 461 (N): H 8.408 8.408 8.746 -0.338 RESID 462 (I): N 117.706 117.706 122.157 -4.451 RESID 462 (I): HA 4.340 4.340 4.577 -0.237 RESID 462 (I): CA 58.677 58.677 57.452 1.225 RESID 462 (I): CB 38.264 38.264 39.449 -1.185 RESID 462 (I): H 7.856 7.856 7.955 -0.099 RESID 464 (P): HA 4.228 4.228 4.369 -0.141 RESID 464 (P): CA 64.305 64.305 64.292 0.013 RESID 464 (P): CB 31.721 31.721 32.161 -0.440 RESID 465 (S): N 108.155 108.155 113.072 -4.917 RESID 465 (S): HA 4.122 4.122 4.375 -0.253 RESID 465 (S): CA 58.395 58.395 58.537 -0.142 RESID 465 (S): CB 62.901 62.901 63.572 -0.671 RESID 465 (S): H 7.342 7.342 7.787 -0.445 RESID 466 (V): N 122.606 122.606 120.645 1.961 RESID 466 (V): HA 4.004 4.004 4.148 -0.144 RESID 466 (V): CA 62.816 62.816 61.299 1.517 RESID 466 (V): CB 32.613 32.613 33.526 -0.913 RESID 466 (V): H 7.291 7.291 7.271 0.020 RESID 467 (A): N 128.651 128.651 129.004 -0.353 RESID 467 (A): HA 4.765 4.765 4.735 0.030 RESID 467 (A): CA 49.998 49.998 51.078 -1.080 RESID 467 (A): CB 21.435 21.435 21.051 0.384 RESID 467 (A): H 8.832 8.832 7.912 0.920 RESID 468 (E): N 121.861 121.861 119.390 2.471 RESID 468 (E): HA 2.942 2.942 3.793 -0.851 RESID 468 (E): CA 59.835 59.835 59.406 0.429 RESID 468 (E): CB 28.137 28.137 29.183 -1.046 RESID 468 (E): H 9.085 9.085 8.918 0.167 RESID 469 (E): N 115.238 115.238 115.954 -0.716 RESID 469 (E): HA 3.636 3.636 4.134 -0.498 RESID 469 (E): CA 59.975 59.975 58.133 1.842 RESID 469 (E): CB 28.975 28.975 28.980 -0.005 RESID 469 (E): H 9.127 9.127 8.592 0.535 RESID 470 (D): N 116.539 116.539 117.702 -1.163 RESID 470 (D): HA 4.279 4.279 4.802 -0.523 RESID 470 (D): CA 57.178 57.178 55.235 1.943 RESID 470 (D): CB 41.111 41.111 44.278 -3.167 RESID 470 (D): H 6.845 6.845 7.794 -0.949 RESID 471 (L): N 118.706 118.706 122.524 -3.818 RESID 471 (L): HA 3.995 3.995 3.897 0.098 RESID 471 (L): CA 57.592 57.592 58.396 -0.804 RESID 471 (L): H 7.174 7.174 8.689 -1.515 RESID 472 (R): N 117.480 117.480 117.799 -0.319 RESID 472 (R): HA 3.602 3.602 4.464 -0.862 RESID 472 (R): CA 61.081 61.081 59.433 1.648 RESID 472 (R): CB 29.813 29.813 28.750 1.062 RESID 472 (R): H 8.427 8.427 8.275 0.152 RESID 473 (T): N 114.788 114.788 116.184 -1.396 RESID 473 (T): HA 3.762 3.762 4.057 -0.295 RESID 473 (T): CA 66.512 66.512 65.463 1.050 RESID 473 (T): CB 68.939 68.939 68.488 0.451 RESID 473 (T): H 7.781 7.781 7.572 0.209 RESID 474 (L): N 120.563 120.563 121.169 -0.606 RESID 474 (L): HA 3.768 3.768 4.006 -0.238 RESID 474 (L): CA 58.275 58.275 58.276 -0.000 RESID 474 (L): CB 42.664 42.664 41.505 1.159 RESID 474 (L): H 7.467 7.467 7.743 -0.276 RESID 475 (F): N 114.134 114.134 117.975 -3.841 RESID 475 (F): HA 3.770 3.770 4.459 -0.689 RESID 475 (F): CA 61.618 61.618 58.772 2.846 RESID 475 (F): CB 38.122 38.122 38.079 0.043 RESID 475 (F): H 7.983 7.983 8.784 -0.801 RESID 476 (A): N 125.602 125.602 120.544 5.058 RESID 476 (A): HA 4.301 4.301 3.450 0.851 RESID 476 (A): CA 54.154 54.154 52.914 1.240 RESID 476 (A): CB 18.030 18.030 18.000 0.030 RESID 476 (A): H 8.591 8.591 7.568 1.023 RESID 477 (N): N 115.515 115.515 112.864 2.651 RESID 477 (N): HA 4.533 4.533 4.755 -0.222 RESID 477 (N): CA 54.536 54.536 52.986 1.550 RESID 477 (N): CB 37.899 37.899 39.523 -1.624 RESID 477 (N): H 7.942 7.942 7.831 0.111 RESID 478 (T): N 107.903 107.903 112.584 -4.681 RESID 478 (T): HA 4.315 4.315 4.265 0.050 RESID 478 (T): CA 63.079 63.079 64.428 -1.349 RESID 478 (T): CB 71.023 71.023 69.382 1.641 RESID 478 (T): H 7.250 7.250 7.332 -0.082 RESID 479 (G): N 107.479 107.479 107.885 -0.406 RESID 479 (G): CA 44.851 44.851 44.956 -0.105 RESID 479 (G): H 7.945 7.945 7.744 0.201 RESID 480 (G): N 105.949 105.949 109.216 -3.267 RESID 480 (G): CA 43.583 43.583 43.913 -0.330 RESID 480 (G): H 6.830 6.830 7.560 -0.730 RESID 481 (T): N 115.776 115.776 113.638 2.138 RESID 481 (T): HA 4.343 4.343 4.782 -0.439 RESID 481 (T): CA 62.206 62.206 62.089 0.117 RESID 481 (T): CB 70.754 70.754 68.847 1.907 RESID 481 (T): H 9.195 9.195 8.440 0.755 RESID 482 (V): N 124.673 124.673 122.144 2.529 RESID 482 (V): HA 4.118 4.118 4.294 -0.176 RESID 482 (V): CA 62.500 62.500 62.087 0.413 RESID 482 (V): CB 30.909 30.909 33.502 -2.593 RESID 482 (V): H 8.598 8.598 7.787 0.811 RESID 483 (K): N 127.687 127.687 119.731 7.956 RESID 483 (K): HA 4.153 4.153 3.883 0.270 RESID 483 (K): CA 55.958 55.958 57.080 -1.122 RESID 483 (K): CB 33.242 33.242 29.935 3.307 RESID 483 (K): H 9.126 9.126 8.013 1.113 RESID 484 (A): N 117.315 117.315 121.524 -4.209 RESID 484 (A): HA 4.422 4.422 4.094 0.328 RESID 484 (A): CA 52.026 52.026 52.812 -0.786 RESID 484 (A): CB 22.169 22.169 19.593 2.576 RESID 484 (A): H 7.659 7.659 7.656 0.003 RESID 485 (F): N 120.002 120.002 124.811 -4.809 RESID 485 (F): HA 4.735 4.735 5.507 -0.772 RESID 485 (F): CA 57.371 57.371 55.919 1.452 RESID 485 (F): CB 43.341 43.341 42.368 0.973 RESID 485 (F): H 8.343 8.343 8.142 0.201 RESID 486 (K): N 126.958 126.958 127.877 -0.919 RESID 486 (K): HA 4.146 4.146 4.094 0.052 RESID 486 (K): CA 56.021 56.021 54.026 1.995 RESID 486 (K): CB 36.627 36.627 35.113 1.514 RESID 486 (K): H 7.970 7.970 8.632 -0.662 RESID 487 (F): N 125.035 125.035 120.361 4.674 RESID 487 (F): HA 4.473 4.473 4.690 -0.217 RESID 487 (F): CA 59.255 59.255 54.702 4.553 RESID 487 (F): CB 40.457 40.457 40.943 -0.486 RESID 487 (F): H 8.775 8.775 6.799 1.976 RESID 492 (K): N 114.927 114.927 117.813 -2.886 RESID 492 (K): CB 32.956 32.956 31.504 1.452 RESID 492 (K): H 8.096 8.096 8.704 -0.608 RESID 493 (M): N 112.539 112.539 115.796 -3.257 RESID 493 (M): HA 5.230 5.230 4.908 0.322 RESID 493 (M): CA 53.413 53.413 54.950 -1.537 RESID 493 (M): CB 32.195 32.195 37.095 -4.900 RESID 493 (M): H 7.738 7.738 7.839 -0.101 RESID 494 (A): N 119.907 119.907 120.182 -0.275 RESID 494 (A): CB 24.557 24.557 22.346 2.211 RESID 494 (A): H 8.758 8.758 8.746 0.012 RESID 495 (L): N 118.547 118.547 115.706 2.841 RESID 495 (L): HA 4.430 4.430 5.281 -0.851 RESID 495 (L): CA 55.205 55.205 53.638 1.567 RESID 495 (L): CB 45.542 45.542 45.570 -0.028 RESID 495 (L): H 8.263 8.263 8.363 -0.100 RESID 496 (L): N 120.496 120.496 119.446 1.050 RESID 496 (L): HA 5.089 5.089 5.432 -0.343 RESID 496 (L): CA 52.949 52.949 53.814 -0.865 RESID 496 (L): CB 45.607 45.607 45.974 -0.367 RESID 496 (L): H 8.391 8.391 8.968 -0.577 RESID 497 (Q): N 127.280 127.280 120.742 6.538 RESID 497 (Q): HA 5.087 5.087 5.014 0.073 RESID 497 (Q): CA 54.147 54.147 54.521 -0.374 RESID 497 (Q): CB 32.584 32.584 31.864 0.720 RESID 497 (Q): H 8.728 8.728 8.412 0.316 RESID 498 (M): N 124.717 124.717 123.502 1.215 RESID 498 (M): HA 5.665 5.665 4.593 1.072 RESID 498 (M): CA 52.930 52.930 54.316 -1.386 RESID 498 (M): CB 31.133 31.133 33.967 -2.833 RESID 498 (M): H 8.678 8.678 8.391 0.287 RESID 499 (A): N 118.759 118.759 123.051 -4.292 RESID 499 (A): HA 3.912 3.912 4.294 -0.382 RESID 499 (A): CA 55.801 55.801 53.768 2.033 RESID 499 (A): CB 19.594 19.594 19.544 0.050 RESID 499 (A): H 8.139 8.139 8.730 -0.591 RESID 500 (T): N 99.768 99.768 108.148 -8.380 RESID 500 (T): HA 4.722 4.722 4.517 0.205 RESID 500 (T): CA 58.087 58.087 60.670 -2.583 RESID 500 (T): H 6.939 6.939 7.229 -0.290 RESID 501 (V): N 121.001 121.001 123.271 -2.270 RESID 501 (V): HA 3.372 3.372 3.882 -0.510 RESID 501 (V): CA 66.115 66.115 65.793 0.321 RESID 501 (V): CB 31.556 31.556 32.033 -0.477 RESID 501 (V): H 8.712 8.712 8.671 0.041 RESID 502 (E): N 118.994 118.994 119.551 -0.557 RESID 502 (E): HA 3.891 3.891 4.081 -0.190 RESID 502 (E): CA 61.141 61.141 59.602 1.540 RESID 502 (E): CB 29.023 29.023 29.036 -0.013 RESID 502 (E): H 8.602 8.602 8.466 0.136 RESID 503 (E): N 118.481 118.481 119.302 -0.821 RESID 503 (E): HA 3.936 3.936 4.237 -0.301 RESID 503 (E): CA 58.747 58.747 58.938 -0.191 RESID 503 (E): CB 28.055 28.055 29.378 -1.323 RESID 503 (E): H 7.921 7.921 8.780 -0.859 RESID 504 (A): N 124.527 124.527 124.038 0.489 RESID 504 (A): HA 4.186 4.186 4.174 0.012 RESID 504 (A): CA 55.880 55.880 55.539 0.341 RESID 504 (A): CB 19.569 19.569 18.612 0.957 RESID 504 (A): H 7.828 7.828 8.262 -0.434 RESID 505 (I): N 117.570 117.570 119.884 -2.314 RESID 505 (I): HA 3.593 3.593 4.024 -0.431 RESID 505 (I): CA 66.680 66.680 65.085 1.595 RESID 505 (I): CB 38.715 38.715 38.032 0.683 RESID 505 (I): H 8.648 8.648 8.679 -0.031 RESID 506 (Q): N 115.758 115.758 119.454 -3.696 RESID 506 (Q): HA 3.696 3.696 4.210 -0.514 RESID 506 (Q): CA 58.302 58.302 58.337 -0.035 RESID 506 (Q): CB 28.270 28.270 28.233 0.037 RESID 506 (Q): H 7.389 7.389 8.321 -0.932 RESID 507 (A): N 117.991 117.991 123.545 -5.554 RESID 507 (A): HA 3.925 3.925 4.177 -0.252 RESID 507 (A): CA 55.336 55.336 55.411 -0.075 RESID 507 (A): CB 18.673 18.673 18.727 -0.054 RESID 507 (A): H 8.046 8.046 8.122 -0.076 RESID 508 (L): N 119.278 119.278 117.885 1.393 RESID 508 (L): HA 3.592 3.592 4.181 -0.589 RESID 508 (L): CA 60.597 60.597 57.630 2.967 RESID 508 (L): CB 42.028 42.028 40.610 1.418 RESID 508 (L): H 8.303 8.303 8.443 -0.140 RESID 509 (I): N 116.682 116.682 121.344 -4.662 RESID 509 (I): HA 3.397 3.397 3.716 -0.319 RESID 509 (I): CA 66.254 66.254 66.119 0.135 RESID 509 (I): CB 38.282 38.282 37.907 0.375 RESID 509 (I): H 7.923 7.923 8.257 -0.334 RESID 510 (D): N 116.726 116.726 119.811 -3.085 RESID 510 (D): HA 4.517 4.517 4.529 -0.012 RESID 510 (D): CA 57.409 57.409 56.903 0.506 RESID 510 (D): CB 41.673 41.673 41.504 0.169 RESID 510 (D): H 7.985 7.985 8.001 -0.016 RESID 511 (L): N 115.930 115.930 117.505 -1.575 RESID 511 (L): HA 4.516 4.516 4.666 -0.150 RESID 511 (L): CA 54.594 54.594 54.487 0.107 RESID 511 (L): CB 42.305 42.305 41.972 0.333 RESID 511 (L): H 8.486 8.486 8.065 0.421 RESID 512 (H): N 120.091 120.091 120.006 0.085 RESID 512 (H): HA 4.333 4.333 3.971 0.362 RESID 512 (H): CA 60.213 60.213 59.426 0.787 RESID 512 (H): CB 30.717 30.717 29.931 0.786 RESID 512 (H): H 8.426 8.426 7.845 0.581 RESID 513 (N): N 123.067 123.067 114.210 8.857 RESID 513 (N): HA 4.058 4.058 4.672 -0.614 RESID 513 (N): CA 55.184 55.184 52.739 2.445 RESID 513 (N): CB 39.154 39.154 39.097 0.057 RESID 513 (N): H 8.513 8.513 7.975 0.538 RESID 514 (Y): N 122.626 122.626 121.968 0.658 RESID 514 (Y): HA 3.901 3.901 4.664 -0.763 RESID 514 (Y): CA 60.423 60.423 56.835 3.588 RESID 514 (Y): CB 40.096 40.096 38.561 1.535 RESID 514 (Y): H 8.179 8.179 7.610 0.569 RESID 515 (N): N 124.311 124.311 119.875 4.436 RESID 515 (N): HA 3.976 3.976 4.793 -0.817 RESID 515 (N): CA 53.133 53.133 53.152 -0.019 RESID 515 (N): CB 36.664 36.664 40.714 -4.050 RESID 515 (N): H 7.942 7.942 8.576 -0.634 RESID 516 (L): N 126.151 126.151 118.884 7.267 RESID 516 (L): HA 4.292 4.292 4.061 0.231 RESID 516 (L): CA 54.941 54.941 55.428 -0.487 RESID 516 (L): CB 42.681 42.681 39.193 3.488 RESID 516 (L): H 8.227 8.227 8.433 -0.206 RESID 517 (G): N 106.864 106.864 105.129 1.735 RESID 517 (G): CA 44.123 44.123 44.705 -0.582 RESID 517 (G): H 7.724 7.724 7.620 0.104 RESID 518 (E): N 116.706 116.706 119.776 -3.070 RESID 518 (E): HA 3.790 3.790 4.246 -0.456 RESID 518 (E): CA 57.430 57.430 58.305 -0.875 RESID 518 (E): CB 27.806 27.806 28.953 -1.147 RESID 518 (E): H 8.788 8.788 8.799 -0.011 RESID 519 (N): N 112.693 112.693 114.683 -1.990 RESID 519 (N): HA 4.070 4.070 4.796 -0.726 RESID 519 (N): CA 54.406 54.406 52.978 1.428 RESID 519 (N): CB 37.807 37.807 40.414 -2.607 RESID 519 (N): H 8.747 8.747 7.941 0.806 RESID 520 (H): N 117.678 117.678 115.152 2.526 RESID 520 (H): HA 4.512 4.512 4.213 0.299 RESID 520 (H): CA 55.764 55.764 56.994 -1.230 RESID 520 (H): CB 28.746 28.746 26.674 2.072 RESID 520 (H): H 7.777 7.777 7.819 -0.042 RESID 521 (H): N 120.985 120.985 112.894 8.091 RESID 521 (H): HA 4.838 4.838 4.238 0.600 RESID 521 (H): CA 54.557 54.557 56.224 -1.667 RESID 521 (H): CB 28.853 28.853 28.518 0.335 RESID 521 (H): H 8.348 8.348 7.907 0.441 RESID 522 (L): HA 4.215 4.215 4.044 0.171 RESID 522 (L): CA 55.175 55.175 57.384 -2.209 RESID 522 (L): CB 43.513 43.513 42.428 1.085 RESID 523 (R): N 125.142 125.142 112.625 12.517 RESID 523 (R): HA 5.185 5.185 4.497 0.688 RESID 523 (R): CA 54.569 54.569 54.671 -0.102 RESID 523 (R): CB 31.066 31.066 32.305 -1.239 RESID 523 (R): H 8.390 8.390 7.865 0.525 RESID 524 (V): N 126.763 126.763 119.242 7.521 RESID 524 (V): HA 4.959 4.959 5.134 -0.175 RESID 524 (V): CA 61.518 61.518 61.407 0.111 RESID 524 (V): CB 34.226 34.226 34.382 -0.156 RESID 524 (V): H 10.635 10.635 8.151 2.484 RESID 525 (S): N 121.217 121.217 119.027 2.190 RESID 525 (S): HA 4.280 4.280 4.408 -0.128 RESID 525 (S): CA 56.945 56.945 56.461 0.484 RESID 525 (S): CB 65.588 65.588 65.289 0.299 RESID 525 (S): H 8.981 8.981 8.990 -0.009 RESID 526 (F): N 118.805 118.805 120.446 -1.641 RESID 526 (F): HA 4.909 4.909 5.133 -0.224 RESID 526 (F): CA 58.345 58.345 59.013 -0.668 RESID 526 (F): CB 39.681 39.681 39.746 -0.065 RESID 526 (F): H 7.861 7.861 8.241 -0.380 RESID 527 (S): N 111.583 111.583 114.803 -3.220 RESID 527 (S): HA 4.308 4.308 4.706 -0.398 RESID 527 (S): CA 56.622 56.622 56.524 0.098 RESID 527 (S): CB 64.804 64.804 64.490 0.313 RESID 527 (S): H 8.308 8.308 8.484 -0.176 RESID 528 (K): N 125.762 125.762 122.093 3.669 RESID 528 (K): HA 3.935 3.935 4.282 -0.347 RESID 528 (K): CA 56.234 56.234 57.277 -1.043 RESID 528 (K): CB 32.598 32.598 32.626 -0.028 RESID 528 (K): H 7.676 7.676 8.517 -0.841 RESID 529 (S): N 115.630 115.630 116.276 -0.646 RESID 529 (S): HA 4.356 4.356 4.477 -0.121 RESID 529 (S): CA 58.359 58.359 59.341 -0.982 RESID 529 (S): CB 64.509 64.509 63.819 0.691 RESID 529 (S): H 8.056 8.056 7.691 0.365 RESID 530 (T): N 113.182 113.182 111.328 1.854 RESID 530 (T): HA 4.338 4.338 4.729 -0.391 RESID 530 (T): CA 60.579 60.579 60.843 -0.264 RESID 530 (T): CB 70.753 70.753 70.849 -0.096 RESID 530 (T): H 7.895 7.895 8.188 -0.293 N HA C CA CB H RESID 333 (S): 1.452 0.135 ----- -3.306 0.643 -0.233 RESID 334 (A): 4.818 -0.258 ----- 0.009 -0.879 0.406 RESID 335 (G): 1.231 ----- ----- 0.001 ----- 0.355 RESID 336 (G): -2.104 ----- ----- -0.311 ----- 0.398 RESID 337 (N): -3.309 -0.154 ----- 1.215 -2.714 -0.849 RESID 338 (T): -4.148 -0.111 ----- -1.271 1.802 -0.426 RESID 339 (V): 9.448 ----- ----- ----- -3.816 1.119 RESID 340 (L): 5.185 0.163 ----- -1.841 -0.671 0.586 RESID 341 (L): -4.810 0.087 ----- -0.210 -1.091 0.283 RESID 342 (V): 10.679 0.214 ----- -0.327 -1.969 0.718 RESID 343 (S): 2.482 0.523 ----- 1.541 1.269 0.588 RESID 344 (N): -2.267 -0.024 ----- 0.589 1.244 -0.768 RESID 345 (L): -4.539 -0.168 ----- -0.711 -0.085 0.629 RESID 346 (N): -0.793 -0.281 ----- -0.686 -0.585 0.005 RESID 347 (E): 9.479 -0.076 ----- 1.190 0.911 0.468 RESID 348 (E): -0.124 -0.329 ----- 0.780 -0.588 -0.833 RESID 349 (M): -2.087 -0.224 ----- -1.704 -0.446 -1.170 RESID 350 (V): -6.117 -0.161 ----- 0.798 2.128 0.049 RESID 351 (T): -5.875 0.443 ----- -4.510 ----- -0.835 RESID 352 (P): ----- -0.474 ----- 4.414 ----- ----- RESID 353 (Q): -3.664 -0.232 ----- -0.233 0.098 -0.641 RESID 354 (S): 0.175 0.033 ----- -0.873 0.204 -0.250 RESID 355 (L): -0.627 -0.033 ----- -0.451 0.498 -0.384 RESID 356 (F): -0.278 -0.650 ----- 0.817 -0.893 0.700 RESID 357 (T): -0.523 -0.134 ----- 1.318 0.085 -0.227 RESID 358 (L): -5.416 -0.026 ----- 0.120 1.589 -0.102 RESID 359 (F): 0.095 -0.570 ----- 1.258 -0.874 0.349 RESID 360 (G): 0.237 ----- ----- -0.551 ----- -0.402 RESID 361 (V): -2.764 -0.956 ----- 1.059 -0.192 -0.827 RESID 362 (Y): -6.944 -0.293 ----- -0.408 2.619 -0.990 RESID 363 (G): -0.366 ----- ----- -0.549 ----- -0.023 RESID 364 (D): -2.891 -0.607 ----- -2.531 ----- -0.275 RESID 366 (Q): 3.985 -0.316 ----- -0.360 -3.020 0.516 RESID 367 (R): -3.378 0.739 ----- 0.025 0.833 -0.645 RESID 368 (V): 1.960 0.312 ----- 0.032 0.891 0.071 RESID 369 (K): 3.827 0.238 ----- -0.602 ----- 0.421 RESID 370 (I): 5.809 -0.238 ----- 2.605 -3.231 0.088 RESID 371 (L): 2.774 -0.908 ----- 0.896 ----- -0.523 RESID 376 (D): -7.810 -0.320 ----- -2.618 0.045 -0.759 RESID 377 (S): -1.321 0.652 ----- 0.354 1.050 -0.289 RESID 378 (A): -1.226 0.398 ----- -1.367 2.102 0.364 RESID 379 (L): -2.401 0.485 ----- -2.433 -1.199 0.346 RESID 380 (I): -6.588 0.372 ----- -0.907 1.049 0.017 RESID 381 (Q): 5.082 0.153 ----- -0.208 -0.412 -0.133 RESID 382 (M): 3.836 0.375 ----- -0.281 -3.891 0.171 RESID 383 (A): -3.333 -0.302 ----- 2.479 0.862 -1.002 RESID 384 (D): -8.140 0.113 ----- -1.437 3.234 -1.236 RESID 385 (G): 0.088 ----- ----- 0.393 ----- 0.277 RESID 386 (N): 7.340 -0.297 ----- 2.712 -1.368 0.154 RESID 387 (Q): 1.633 -0.709 ----- 1.706 ----- 0.225 RESID 388 (S): -5.538 -0.134 ----- 0.251 -1.424 -0.999 RESID 389 (Q): -0.516 -0.512 ----- 0.961 0.720 -1.538 RESID 390 (L): -2.933 -0.368 ----- 0.582 1.853 -0.057 RESID 391 (A): -3.643 -0.614 ----- -0.041 0.018 -0.249 RESID 392 (M): -3.808 -0.441 ----- 0.234 0.382 -0.189 RESID 393 (N): -1.854 -0.278 ----- -0.356 -0.558 -0.057 RESID 394 (H): -3.926 0.025 ----- -1.132 0.413 -0.806 RESID 395 (L): -3.718 -0.050 ----- 0.138 0.316 -0.140 RESID 396 (N): -5.322 -0.550 ----- 1.831 0.505 -0.700 RESID 397 (G): 8.275 ----- ----- 0.380 ----- 0.962 RESID 398 (Q): -2.820 0.133 ----- -1.188 -1.394 -0.603 RESID 399 (K): -1.188 0.582 ----- -1.902 2.511 0.312 RESID 400 (M): 6.428 -0.435 ----- -0.556 1.897 0.515 RESID 401 (Y): 10.494 -0.353 ----- -0.840 -5.048 2.467 RESID 402 (G): -5.083 ----- ----- 0.682 ----- 1.026 RESID 403 (K): 2.056 -0.066 ----- -1.106 0.525 -0.090 RESID 404 (I): -1.645 0.039 ----- -0.379 -0.474 -0.548 RESID 405 (I): 5.262 ----- ----- ----- 2.812 1.248 RESID 406 (R): -3.163 0.513 ----- -2.459 0.346 0.211 RESID 407 (V): -0.706 0.226 ----- -0.019 -1.768 0.810 RESID 408 (T): 3.360 0.059 ----- -0.981 -0.121 0.101 RESID 409 (L): -2.166 0.150 ----- -0.012 -0.014 -0.095 RESID 410 (S): 3.889 -0.329 ----- 0.060 -0.112 -0.026 RESID 414 (T): -4.138 -0.477 ----- -0.866 -0.366 -0.641 RESID 415 (V): 3.348 -0.658 ----- 1.494 -2.788 -0.117 RESID 416 (Q): 7.441 -0.264 ----- -0.258 0.719 0.006 RESID 417 (L): 3.524 0.333 ----- -2.492 0.364 0.217 RESID 418 (P): ----- -0.040 ----- -0.520 -0.225 ----- RESID 419 (R): 0.161 -0.139 ----- 0.802 -0.114 0.383 RESID 420 (E): 1.144 -0.080 ----- -0.873 -0.015 -0.302 RESID 421 (G): 4.775 ----- ----- 0.730 ----- 0.339 RESID 422 (L): -0.843 -0.759 ----- 0.979 0.340 -0.215 RESID 423 (D): 0.580 0.227 ----- -1.782 0.629 -0.270 RESID 424 (D): 6.273 0.111 ----- -0.789 0.435 -0.172 RESID 425 (Q): 0.449 -0.453 ----- -0.348 -4.343 0.135 RESID 426 (G): -1.436 ----- ----- -0.187 ----- -0.131 RESID 427 (L): -0.913 -0.111 ----- -0.074 2.027 -0.216 RESID 428 (T): 4.854 0.727 ----- 0.189 -0.972 0.636 RESID 429 (K): 1.571 -0.284 ----- -1.298 2.500 0.143 RESID 430 (D): -1.790 0.143 ----- 0.686 3.397 -0.521 RESID 431 (F): 5.294 0.409 ----- 0.847 3.818 1.071 RESID 432 (G): 1.790 ----- ----- 1.214 ----- 0.239 RESID 433 (N): 1.068 -0.090 ----- 0.768 -1.727 1.008 RESID 434 (S): -4.334 -0.221 ----- -0.614 -0.777 -1.067 RESID 435 (P): ----- -0.164 ----- -0.443 ----- ----- RESID 436 (L): 0.832 -0.894 ----- -0.913 -0.197 0.661 RESID 437 (H): 6.591 -0.720 ----- 1.322 -0.593 -0.421 RESID 438 (R): 5.769 ----- ----- ----- ----- 0.798 RESID 439 (F): -1.108 -0.461 ----- 0.919 -3.922 1.131 RESID 443 (G): 2.323 ----- ----- -0.166 ----- 0.266 RESID 449 (N): 1.993 ----- ----- ----- ----- 0.849 RESID 450 (I): 8.290 -0.561 ----- 0.661 -3.730 0.366 RESID 451 (F): 5.750 ----- ----- ----- -1.486 -0.430 RESID 453 (P): ----- -0.703 ----- 0.861 ----- ----- RESID 454 (S): 0.349 -0.110 ----- -1.877 0.145 -1.119 RESID 455 (A): -3.514 -0.433 ----- -0.103 -1.400 -0.317 RESID 456 (T): -2.555 -0.602 ----- 0.508 -2.717 0.488 RESID 457 (L): 2.375 0.174 ----- -2.176 1.501 -0.018 RESID 458 (H): -4.489 0.076 ----- -1.844 0.799 -0.312 RESID 459 (L): 7.928 0.414 ----- -0.192 -1.200 0.416 RESID 460 (S): -3.848 0.380 ----- -0.918 1.302 0.338 RESID 461 (N): -2.929 -0.198 ----- -0.516 -0.523 -0.338 RESID 462 (I): -4.451 -0.237 ----- 1.225 -1.185 -0.099 RESID 464 (P): ----- -0.141 ----- 0.013 -0.440 ----- RESID 465 (S): -4.917 -0.253 ----- -0.142 -0.671 -0.445 RESID 466 (V): 1.961 -0.144 ----- 1.517 -0.913 0.020 RESID 467 (A): -0.353 0.030 ----- -1.080 0.384 0.920 RESID 468 (E): 2.471 -0.851 ----- 0.429 -1.046 0.167 RESID 469 (E): -0.716 -0.498 ----- 1.842 -0.005 0.535 RESID 470 (D): -1.163 -0.523 ----- 1.943 -3.167 -0.949 RESID 471 (L): -3.818 0.098 ----- -0.804 ----- -1.515 RESID 472 (R): -0.319 -0.862 ----- 1.648 1.062 0.152 RESID 473 (T): -1.396 -0.295 ----- 1.050 0.451 0.209 RESID 474 (L): -0.606 -0.238 ----- -0.000 1.159 -0.276 RESID 475 (F): -3.841 -0.689 ----- 2.846 0.043 -0.801 RESID 476 (A): 5.058 0.851 ----- 1.240 0.030 1.023 RESID 477 (N): 2.651 -0.222 ----- 1.550 -1.624 0.111 RESID 478 (T): -4.681 0.050 ----- -1.349 1.641 -0.082 RESID 479 (G): -0.406 ----- ----- -0.105 ----- 0.201 RESID 480 (G): -3.267 ----- ----- -0.330 ----- -0.730 RESID 481 (T): 2.138 -0.439 ----- 0.117 1.907 0.755 RESID 482 (V): 2.529 -0.176 ----- 0.413 -2.593 0.811 RESID 483 (K): 7.956 0.270 ----- -1.122 3.307 1.113 RESID 484 (A): -4.209 0.328 ----- -0.786 2.576 0.003 RESID 485 (F): -4.809 -0.772 ----- 1.452 0.973 0.201 RESID 486 (K): -0.919 0.052 ----- 1.995 1.514 -0.662 RESID 487 (F): 4.674 -0.217 ----- 4.553 -0.486 1.976 RESID 492 (K): -2.886 ----- ----- ----- 1.452 -0.608 RESID 493 (M): -3.257 0.322 ----- -1.537 -4.900 -0.101 RESID 494 (A): -0.275 ----- ----- ----- 2.211 0.012 RESID 495 (L): 2.841 -0.851 ----- 1.567 -0.028 -0.100 RESID 496 (L): 1.050 -0.343 ----- -0.865 -0.367 -0.577 RESID 497 (Q): 6.538 0.073 ----- -0.374 0.720 0.316 RESID 498 (M): 1.215 1.072 ----- -1.386 -2.833 0.287 RESID 499 (A): -4.292 -0.382 ----- 2.033 0.050 -0.591 RESID 500 (T): -8.380 0.205 ----- -2.583 ----- -0.290 RESID 501 (V): -2.270 -0.510 ----- 0.321 -0.477 0.041 RESID 502 (E): -0.557 -0.190 ----- 1.540 -0.013 0.136 RESID 503 (E): -0.821 -0.301 ----- -0.191 -1.323 -0.859 RESID 504 (A): 0.489 0.012 ----- 0.341 0.957 -0.434 RESID 505 (I): -2.314 -0.431 ----- 1.595 0.683 -0.031 RESID 506 (Q): -3.696 -0.514 ----- -0.035 0.037 -0.932 RESID 507 (A): -5.554 -0.252 ----- -0.075 -0.054 -0.076 RESID 508 (L): 1.393 -0.589 ----- 2.967 1.418 -0.140 RESID 509 (I): -4.662 -0.319 ----- 0.135 0.375 -0.334 RESID 510 (D): -3.085 -0.012 ----- 0.506 0.169 -0.016 RESID 511 (L): -1.575 -0.150 ----- 0.107 0.333 0.421 RESID 512 (H): 0.085 0.362 ----- 0.787 0.786 0.581 RESID 513 (N): 8.857 -0.614 ----- 2.445 0.057 0.538 RESID 514 (Y): 0.658 -0.763 ----- 3.588 1.535 0.569 RESID 515 (N): 4.436 -0.817 ----- -0.019 -4.050 -0.634 RESID 516 (L): 7.267 0.231 ----- -0.487 3.488 -0.206 RESID 517 (G): 1.735 ----- ----- -0.582 ----- 0.104 RESID 518 (E): -3.070 -0.456 ----- -0.875 -1.147 -0.011 RESID 519 (N): -1.990 -0.726 ----- 1.428 -2.607 0.806 RESID 520 (H): 2.526 0.299 ----- -1.230 2.072 -0.042 RESID 521 (H): 8.091 0.600 ----- -1.667 0.335 0.441 RESID 522 (L): ----- 0.171 ----- -2.209 1.085 ----- RESID 523 (R): 12.517 0.688 ----- -0.102 -1.239 0.525 RESID 524 (V): 7.521 -0.175 ----- 0.111 -0.156 2.484 RESID 525 (S): 2.190 -0.128 ----- 0.484 0.299 -0.009 RESID 526 (F): -1.641 -0.224 ----- -0.668 -0.065 -0.380 RESID 527 (S): -3.220 -0.398 ----- 0.098 0.313 -0.176 RESID 528 (K): 3.669 -0.347 ----- -1.043 -0.028 -0.841 RESID 529 (S): -0.646 -0.121 ----- -0.982 0.691 0.365 RESID 530 (T): 1.854 -0.391 ----- -0.264 -0.096 -0.293 DATA CS_STAT_INFO N RMS: 4.229 ppm Count: 171 Average Difference: -0.264 +/- 4.233 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 184 Average Difference: 0.140 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.359 ppm Count: 170 Average Difference: -0.031 +/- 1.363 ppm DATA CS_STAT_INFO CB RMS: 1.696 ppm Count: 151 Average Difference: 0.081 +/- 1.700 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 171 Average Difference: -0.017 +/- 0.641 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 332 (V): N 118.436 118.436 115.476 2.960 RESID 332 (V): HA 4.090 4.090 4.507 -0.417 RESID 332 (V): CA 62.221 62.221 60.017 2.204 RESID 332 (V): CB 32.555 32.555 35.055 -2.500 RESID 332 (V): H 8.152 8.152 7.885 0.267 RESID 333 (S): N 118.633 118.633 117.345 1.288 RESID 333 (S): HA 4.393 4.393 4.218 0.175 RESID 333 (S): CA 57.748 57.748 60.765 -3.017 RESID 333 (S): CB 63.948 63.948 63.206 0.742 RESID 333 (S): H 8.330 8.330 8.545 -0.215 RESID 334 (A): N 125.671 125.671 121.123 4.548 RESID 334 (A): HA 4.280 4.280 4.567 -0.287 RESID 334 (A): CA 52.671 52.671 52.567 0.104 RESID 334 (A): CB 19.334 19.334 19.936 -0.603 RESID 334 (A): H 8.302 8.302 7.819 0.483 RESID 335 (G): N 106.835 106.835 104.775 2.060 RESID 335 (G): CA 45.204 45.204 45.095 0.109 RESID 335 (G): H 8.216 8.216 7.931 0.285 RESID 336 (G): N 107.412 107.412 109.364 -1.952 RESID 336 (G): CA 45.221 45.221 45.104 0.117 RESID 336 (G): H 8.117 8.117 8.885 -0.768 RESID 337 (N): N 116.088 116.088 116.648 -0.560 RESID 337 (N): HA 4.771 4.771 4.792 -0.021 RESID 337 (N): CA 53.610 53.610 52.971 0.639 RESID 337 (N): CB 37.748 37.748 39.842 -2.094 RESID 337 (N): H 8.468 8.468 8.899 -0.431 RESID 338 (T): N 107.842 107.842 108.351 -0.509 RESID 338 (T): HA 3.999 3.999 4.087 -0.088 RESID 338 (T): CA 62.393 62.393 62.757 -0.364 RESID 338 (T): CB 69.303 69.303 67.983 1.320 RESID 338 (T): H 8.064 8.064 8.301 -0.237 RESID 339 (V): N 121.584 121.584 112.112 9.472 RESID 339 (V): CB 32.196 32.196 35.458 -3.261 RESID 339 (V): H 8.432 8.432 7.237 1.195 RESID 340 (L): N 127.153 127.153 123.494 3.659 RESID 340 (L): HA 4.776 4.776 4.656 0.120 RESID 340 (L): CA 52.754 52.754 54.554 -1.800 RESID 340 (L): CB 44.527 44.527 45.217 -0.690 RESID 340 (L): H 9.169 9.169 8.794 0.375 RESID 341 (L): N 122.293 122.293 127.932 -5.639 RESID 341 (L): HA 5.043 5.043 4.589 0.454 RESID 341 (L): CA 53.937 53.937 54.185 -0.248 RESID 341 (L): CB 43.440 43.440 44.386 -0.946 RESID 341 (L): H 9.002 9.002 8.828 0.174 RESID 342 (V): N 128.575 128.575 118.058 10.517 RESID 342 (V): HA 5.284 5.284 5.122 0.162 RESID 342 (V): CA 59.533 59.533 59.330 0.203 RESID 342 (V): CB 33.631 33.631 34.965 -1.335 RESID 342 (V): H 9.443 9.443 8.643 0.800 RESID 343 (S): N 119.193 119.193 117.917 1.276 RESID 343 (S): HA 5.434 5.434 4.817 0.617 RESID 343 (S): CA 57.054 57.054 55.605 1.449 RESID 343 (S): CB 66.320 66.320 65.073 1.247 RESID 343 (S): H 9.365 9.365 8.820 0.545 RESID 344 (N): N 116.394 116.394 118.718 -2.324 RESID 344 (N): HA 4.331 4.331 4.359 -0.028 RESID 344 (N): CA 54.458 54.458 53.746 0.712 RESID 344 (N): CB 39.089 39.089 37.708 1.381 RESID 344 (N): H 8.072 8.072 8.790 -0.718 RESID 345 (L): N 111.879 111.879 116.342 -4.463 RESID 345 (L): HA 4.143 4.143 4.287 -0.144 RESID 345 (L): CA 53.770 53.770 54.629 -0.859 RESID 345 (L): CB 42.368 42.368 42.513 -0.145 RESID 345 (L): H 8.658 8.658 8.101 0.557 RESID 346 (N): N 115.665 115.665 116.296 -0.631 RESID 346 (N): HA 4.413 4.413 4.712 -0.299 RESID 346 (N): CA 52.409 52.409 53.038 -0.629 RESID 346 (N): CB 38.190 38.190 38.747 -0.557 RESID 346 (N): H 8.315 8.315 8.310 0.005 RESID 347 (E): N 126.441 126.441 117.098 9.343 RESID 347 (E): HA 3.837 3.837 3.921 -0.084 RESID 347 (E): CA 58.990 58.990 57.791 1.200 RESID 347 (E): CB 29.510 29.510 28.423 1.087 RESID 347 (E): H 9.104 9.104 8.812 0.292 RESID 348 (E): N 114.766 114.766 114.938 -0.172 RESID 348 (E): HA 4.130 4.130 4.376 -0.246 RESID 348 (E): CA 57.573 57.573 56.551 1.022 RESID 348 (E): CB 30.426 30.426 31.232 -0.806 RESID 348 (E): H 7.785 7.785 8.630 -0.845 RESID 349 (M): N 112.793 112.793 114.475 -1.682 RESID 349 (M): HA 4.384 4.384 4.604 -0.220 RESID 349 (M): CA 54.717 54.717 56.665 -1.948 RESID 349 (M): CB 34.761 34.761 35.423 -0.662 RESID 349 (M): H 6.924 6.924 8.072 -1.148 RESID 350 (V): N 116.816 116.816 123.277 -6.461 RESID 350 (V): HA 3.835 3.835 4.081 -0.246 RESID 350 (V): CA 64.331 64.331 63.165 1.166 RESID 350 (V): CB 31.894 31.894 28.997 2.897 RESID 350 (V): H 7.763 7.763 7.807 -0.044 RESID 351 (T): N 112.273 112.273 118.387 -6.114 RESID 351 (T): HA 4.876 4.876 4.443 0.433 RESID 351 (T): CA 58.264 58.264 63.186 -4.922 RESID 351 (T): H 7.292 7.292 8.130 -0.838 RESID 352 (P): HA 4.189 4.189 4.598 -0.409 RESID 352 (P): CA 66.940 66.940 62.690 4.250 RESID 353 (Q): N 114.210 114.210 118.693 -4.483 RESID 353 (Q): HA 4.033 4.033 3.935 0.098 RESID 353 (Q): CA 59.273 59.273 59.189 0.084 RESID 353 (Q): CB 27.519 27.519 27.203 0.316 RESID 353 (Q): H 8.345 8.345 9.032 -0.687 RESID 354 (S): N 115.284 115.284 116.667 -1.383 RESID 354 (S): HA 4.414 4.414 4.199 0.215 RESID 354 (S): CA 60.544 60.544 61.137 -0.593 RESID 354 (S): CB 63.176 63.176 62.814 0.362 RESID 354 (S): H 8.188 8.188 8.229 -0.041 RESID 355 (L): N 120.373 120.373 120.432 -0.059 RESID 355 (L): HA 4.199 4.199 4.159 0.040 RESID 355 (L): CA 57.690 57.690 58.055 -0.365 RESID 355 (L): CB 41.912 41.912 41.292 0.620 RESID 355 (L): H 7.207 7.207 7.530 -0.323 RESID 356 (F): N 119.330 119.330 119.336 -0.006 RESID 356 (F): HA 3.654 3.654 4.231 -0.577 RESID 356 (F): CA 61.539 61.539 60.856 0.683 RESID 356 (F): CB 38.299 38.299 38.970 -0.671 RESID 356 (F): H 8.386 8.386 7.573 0.813 RESID 357 (T): N 114.690 114.690 116.375 -1.685 RESID 357 (T): HA 3.460 3.460 3.787 -0.327 RESID 357 (T): CA 66.041 66.041 64.946 1.095 RESID 357 (T): CB 68.582 68.582 68.317 0.265 RESID 357 (T): H 8.409 8.409 8.637 -0.228 RESID 358 (L): N 118.626 118.626 123.629 -5.003 RESID 358 (L): HA 3.920 3.920 3.852 0.068 RESID 358 (L): CA 58.493 58.493 58.636 -0.143 RESID 358 (L): CB 42.853 42.853 41.511 1.342 RESID 358 (L): H 7.857 7.857 8.008 -0.151 RESID 359 (F): N 113.525 113.525 113.676 -0.151 RESID 359 (F): HA 3.808 3.808 4.366 -0.558 RESID 359 (F): CA 61.696 61.696 60.210 1.486 RESID 359 (F): CB 37.617 37.617 38.524 -0.907 RESID 359 (F): H 8.560 8.560 8.116 0.444 RESID 360 (G): N 107.015 107.015 106.708 0.307 RESID 360 (G): CA 45.118 45.118 45.457 -0.339 RESID 360 (G): H 7.369 7.369 7.690 -0.321 RESID 361 (V): N 117.398 117.398 120.170 -2.772 RESID 361 (V): HA 3.130 3.130 3.951 -0.821 RESID 361 (V): CA 65.171 65.171 64.381 0.790 RESID 361 (V): CB 32.535 32.535 32.339 0.196 RESID 361 (V): H 6.841 6.841 7.482 -0.641 RESID 362 (Y): N 111.888 111.888 117.702 -5.814 RESID 362 (Y): HA 4.292 4.292 4.502 -0.210 RESID 362 (Y): CA 59.403 59.403 59.844 -0.441 RESID 362 (Y): CB 40.764 40.764 38.513 2.251 RESID 362 (Y): H 7.156 7.156 8.173 -1.017 RESID 363 (G): N 103.160 103.160 103.569 -0.409 RESID 363 (G): CA 43.894 43.894 44.421 -0.527 RESID 363 (G): H 7.473 7.473 7.330 0.143 RESID 364 (D): N 116.898 116.898 119.966 -3.068 RESID 364 (D): HA 4.384 4.384 4.678 -0.294 RESID 364 (D): CA 52.647 52.647 55.312 -2.665 RESID 364 (D): H 8.083 8.083 8.413 -0.330 RESID 366 (Q): N 125.155 125.155 127.645 -2.490 RESID 366 (Q): HA 4.317 4.317 4.613 -0.296 RESID 366 (Q): CA 56.211 56.211 57.434 -1.223 RESID 366 (Q): CB 29.211 29.211 30.925 -1.714 RESID 366 (Q): H 9.638 9.638 9.096 0.542 RESID 367 (R): N 112.164 112.164 114.621 -2.457 RESID 367 (R): HA 5.321 5.321 4.506 0.815 RESID 367 (R): CA 55.519 55.519 55.496 0.023 RESID 367 (R): CB 35.695 35.695 34.751 0.944 RESID 367 (R): H 7.426 7.426 8.049 -0.623 RESID 368 (V): N 119.377 119.377 117.608 1.769 RESID 368 (V): HA 4.888 4.888 4.772 0.116 RESID 368 (V): CA 60.991 60.991 60.835 0.156 RESID 368 (V): CB 37.192 37.192 36.353 0.839 RESID 368 (V): H 8.564 8.564 8.625 -0.061 RESID 369 (K): N 126.587 126.587 121.658 4.929 RESID 369 (K): HA 5.035 5.035 4.884 0.151 RESID 369 (K): CA 54.619 54.619 55.729 -1.110 RESID 369 (K): H 9.065 9.065 8.847 0.218 RESID 370 (I): N 128.806 128.806 121.832 6.974 RESID 370 (I): HA 4.065 4.065 4.354 -0.289 RESID 370 (I): CA 62.798 62.798 60.186 2.612 RESID 370 (I): CB 37.505 37.505 41.783 -4.278 RESID 370 (I): H 8.832 8.832 8.822 0.010 RESID 371 (L): N 127.476 127.476 124.687 2.789 RESID 371 (L): HA 3.937 3.937 4.858 -0.921 RESID 371 (L): CA 55.179 55.179 53.610 1.569 RESID 371 (L): H 8.020 8.020 8.654 -0.634 RESID 376 (D): N 113.413 113.413 123.548 -10.135 RESID 376 (D): HA 4.406 4.406 4.776 -0.370 RESID 376 (D): CA 52.543 52.543 55.151 -2.608 RESID 376 (D): CB 41.506 41.506 41.170 0.336 RESID 376 (D): H 7.764 7.764 8.552 -0.788 RESID 377 (S): N 114.345 114.345 118.060 -3.715 RESID 377 (S): HA 5.792 5.792 4.869 0.923 RESID 377 (S): CA 57.539 57.539 57.553 -0.014 RESID 377 (S): CB 68.010 68.010 67.411 0.599 RESID 377 (S): H 8.378 8.378 8.709 -0.331 RESID 378 (A): N 120.230 120.230 121.991 -1.761 RESID 378 (A): HA 5.170 5.170 4.740 0.430 RESID 378 (A): CA 50.108 50.108 51.283 -1.175 RESID 378 (A): CB 24.307 24.307 22.148 2.159 RESID 378 (A): H 9.189 9.189 8.875 0.314 RESID 379 (L): N 118.025 118.025 119.323 -1.298 RESID 379 (L): HA 5.450 5.450 5.137 0.313 RESID 379 (L): CA 52.336 52.336 54.461 -2.125 RESID 379 (L): CB 44.445 44.445 46.866 -2.421 RESID 379 (L): H 8.859 8.859 8.460 0.399 RESID 380 (I): N 119.985 119.985 122.875 -2.890 RESID 380 (I): HA 4.520 4.520 4.607 -0.087 RESID 380 (I): CA 59.377 59.377 59.187 0.190 RESID 380 (I): CB 40.730 40.730 42.518 -1.788 RESID 380 (I): H 8.842 8.842 8.848 -0.006 RESID 381 (Q): N 126.746 126.746 120.313 6.433 RESID 381 (Q): HA 4.956 4.956 4.817 0.139 RESID 381 (Q): CA 54.377 54.377 54.708 -0.331 RESID 381 (Q): CB 31.211 31.211 31.945 -0.734 RESID 381 (Q): H 8.647 8.647 8.765 -0.118 RESID 382 (M): N 124.864 124.864 120.638 4.226 RESID 382 (M): HA 5.228 5.228 4.797 0.431 RESID 382 (M): CA 53.089 53.089 54.151 -1.062 RESID 382 (M): CB 32.829 32.829 37.279 -4.450 RESID 382 (M): H 8.870 8.870 8.624 0.246 RESID 383 (A): N 118.520 118.520 121.560 -3.040 RESID 383 (A): HA 4.004 4.004 4.257 -0.253 RESID 383 (A): CA 55.041 55.041 52.347 2.694 RESID 383 (A): CB 19.855 19.855 19.018 0.837 RESID 383 (A): H 7.535 7.535 8.520 -0.985 RESID 384 (D): N 107.044 107.044 117.418 -10.374 RESID 384 (D): HA 4.441 4.441 4.300 0.141 RESID 384 (D): CA 52.858 52.858 54.925 -2.067 RESID 384 (D): CB 42.160 42.160 40.371 1.789 RESID 384 (D): H 7.049 7.049 8.182 -1.133 RESID 385 (G): N 104.559 104.559 106.404 -1.845 RESID 385 (G): CA 45.869 45.869 45.754 0.115 RESID 385 (G): H 8.707 8.707 8.683 0.024 RESID 386 (N): N 121.978 121.978 115.057 6.921 RESID 386 (N): HA 4.459 4.459 4.823 -0.364 RESID 386 (N): CA 55.920 55.920 53.436 2.484 RESID 386 (N): CB 38.034 38.034 39.669 -1.635 RESID 386 (N): H 8.443 8.443 8.365 0.078 RESID 387 (Q): N 119.918 119.918 118.185 1.733 RESID 387 (Q): HA 3.860 3.860 4.578 -0.718 RESID 387 (Q): CA 59.168 59.168 57.514 1.654 RESID 387 (Q): H 8.608 8.608 8.436 0.172 RESID 388 (S): N 111.772 111.772 117.184 -5.412 RESID 388 (S): HA 4.063 4.063 4.306 -0.243 RESID 388 (S): CA 61.598 61.598 60.877 0.721 RESID 388 (S): CB 61.327 61.327 63.003 -1.676 RESID 388 (S): H 7.687 7.687 8.620 -0.933 RESID 389 (Q): N 119.765 119.765 121.740 -1.975 RESID 389 (Q): HA 3.757 3.757 4.294 -0.537 RESID 389 (Q): CA 59.390 59.390 58.415 0.975 RESID 389 (Q): CB 28.239 28.239 27.293 0.946 RESID 389 (Q): H 7.313 7.313 8.878 -1.565 RESID 390 (L): N 119.151 119.151 121.760 -2.609 RESID 390 (L): HA 3.809 3.809 4.124 -0.315 RESID 390 (L): CA 58.206 58.206 57.770 0.436 RESID 390 (L): CB 42.739 42.739 41.023 1.716 RESID 390 (L): H 7.873 7.873 8.107 -0.234 RESID 391 (A): N 117.955 117.955 121.623 -3.668 RESID 391 (A): HA 3.488 3.488 4.139 -0.651 RESID 391 (A): CA 55.101 55.101 55.401 -0.300 RESID 391 (A): CB 18.596 18.596 18.415 0.181 RESID 391 (A): H 8.126 8.126 8.361 -0.235 RESID 392 (M): N 115.175 115.175 119.250 -4.075 RESID 392 (M): HA 3.607 3.607 4.185 -0.578 RESID 392 (M): CA 60.013 60.013 58.222 1.791 RESID 392 (M): CB 33.087 33.087 31.969 1.118 RESID 392 (M): H 8.004 8.004 8.125 -0.121 RESID 393 (N): N 114.643 114.643 116.774 -2.131 RESID 393 (N): HA 4.147 4.147 4.462 -0.315 RESID 393 (N): CA 55.844 55.844 56.147 -0.303 RESID 393 (N): CB 38.108 38.108 38.728 -0.620 RESID 393 (N): H 8.059 8.059 8.250 -0.191 RESID 394 (H): N 113.378 113.378 116.898 -3.520 RESID 394 (H): HA 4.569 4.569 4.536 0.033 RESID 394 (H): CA 57.436 57.436 58.650 -1.214 RESID 394 (H): CB 31.380 31.380 30.561 0.819 RESID 394 (H): H 7.410 7.410 8.146 -0.736 RESID 395 (L): N 113.636 113.636 117.533 -3.897 RESID 395 (L): HA 4.311 4.311 4.360 -0.049 RESID 395 (L): CA 54.959 54.959 54.692 0.267 RESID 395 (L): CB 42.445 42.445 42.050 0.395 RESID 395 (L): H 7.928 7.928 8.233 -0.305 RESID 396 (N): N 114.468 114.468 119.286 -4.818 RESID 396 (N): HA 4.192 4.192 4.719 -0.527 RESID 396 (N): CA 56.494 56.494 54.666 1.828 RESID 396 (N): CB 39.606 39.606 39.055 0.551 RESID 396 (N): H 7.337 7.337 7.998 -0.661 RESID 397 (G): N 113.631 113.631 105.543 8.088 RESID 397 (G): CA 45.912 45.912 45.266 0.646 RESID 397 (G): H 8.691 8.691 7.528 1.163 RESID 398 (Q): N 116.743 116.743 119.768 -3.025 RESID 398 (Q): HA 4.304 4.304 4.357 -0.053 RESID 398 (Q): CA 53.727 53.727 54.913 -1.185 RESID 398 (Q): CB 27.520 27.520 30.059 -2.539 RESID 398 (Q): H 7.289 7.289 8.069 -0.780 RESID 399 (K): N 118.871 118.871 119.560 -0.689 RESID 399 (K): HA 4.893 4.893 4.303 0.590 RESID 399 (K): CA 55.338 55.338 57.305 -1.967 RESID 399 (K): CB 34.045 34.045 31.609 2.436 RESID 399 (K): H 8.548 8.548 8.318 0.230 RESID 400 (M): N 121.680 121.680 113.093 8.587 RESID 400 (M): HA 4.283 4.283 4.564 -0.281 RESID 400 (M): CA 54.234 54.234 55.311 -1.077 RESID 400 (M): CB 34.079 34.079 31.643 2.436 RESID 400 (M): H 8.832 8.832 8.199 0.633 RESID 401 (Y): N 129.838 129.838 119.068 10.770 RESID 401 (Y): HA 4.367 4.367 4.572 -0.205 RESID 401 (Y): CA 58.517 58.517 58.467 0.050 RESID 401 (Y): CB 36.199 36.199 41.481 -5.282 RESID 401 (Y): H 10.355 10.355 8.103 2.252 RESID 402 (G): N 102.206 102.206 108.268 -6.062 RESID 402 (G): CA 45.793 45.793 44.961 0.832 RESID 402 (G): H 9.111 9.111 8.086 1.025 RESID 403 (K): N 119.554 119.554 117.443 2.111 RESID 403 (K): HA 4.534 4.534 4.593 -0.059 RESID 403 (K): CA 53.944 53.944 54.957 -1.013 RESID 403 (K): CB 35.262 35.262 34.669 0.593 RESID 403 (K): H 7.511 7.511 7.572 -0.061 RESID 404 (I): N 120.369 120.369 122.115 -1.746 RESID 404 (I): HA 4.028 4.028 3.979 0.049 RESID 404 (I): CA 60.763 60.763 61.135 -0.372 RESID 404 (I): CB 36.887 36.887 37.245 -0.358 RESID 404 (I): H 8.337 8.337 8.904 -0.567 RESID 405 (I): N 125.586 125.586 120.153 5.433 RESID 405 (I): CB 39.713 39.713 36.756 2.957 RESID 405 (I): H 8.724 8.724 7.470 1.254 RESID 406 (R): N 121.668 121.668 123.867 -2.199 RESID 406 (R): HA 5.055 5.055 4.505 0.550 RESID 406 (R): CA 53.736 53.736 56.368 -2.632 RESID 406 (R): CB 31.596 31.596 31.224 0.372 RESID 406 (R): H 8.154 8.154 7.892 0.262 RESID 407 (V): N 124.189 124.189 124.369 -0.180 RESID 407 (V): HA 4.992 4.992 4.964 0.028 RESID 407 (V): CA 61.249 61.249 61.170 0.079 RESID 407 (V): CB 34.454 34.454 36.355 -1.901 RESID 407 (V): H 8.915 8.915 8.229 0.686 RESID 408 (T): N 117.424 117.424 114.328 3.096 RESID 408 (T): HA 4.719 4.719 4.614 0.105 RESID 408 (T): CA 59.339 59.339 60.153 -0.814 RESID 408 (T): CB 71.919 71.919 71.641 0.278 RESID 408 (T): H 8.883 8.883 8.901 -0.018 RESID 409 (L): N 120.939 120.939 121.601 -0.662 RESID 409 (L): HA 4.427 4.427 4.408 0.019 RESID 409 (L): CA 55.004 55.004 54.567 0.437 RESID 409 (L): CB 42.524 42.524 41.815 0.709 RESID 409 (L): H 8.268 8.268 8.453 -0.185 RESID 410 (S): N 118.432 118.432 118.801 -0.369 RESID 410 (S): HA 4.305 4.305 4.341 -0.036 RESID 410 (S): CA 57.162 57.162 58.126 -0.964 RESID 410 (S): CB 64.100 64.100 63.971 0.129 RESID 410 (S): H 8.428 8.428 8.404 0.024 RESID 414 (T): N 108.862 108.862 110.124 -1.262 RESID 414 (T): HA 4.136 4.136 4.568 -0.432 RESID 414 (T): CA 59.816 59.816 60.117 -0.301 RESID 414 (T): CB 70.800 70.800 70.963 -0.163 RESID 414 (T): H 7.507 7.507 8.225 -0.718 RESID 415 (V): N 121.621 121.621 120.439 1.182 RESID 415 (V): HA 3.822 3.822 4.145 -0.323 RESID 415 (V): CA 61.506 61.506 61.592 -0.086 RESID 415 (V): CB 32.010 32.010 32.708 -0.698 RESID 415 (V): H 8.146 8.146 8.101 0.045 RESID 416 (Q): N 125.218 125.218 117.759 7.459 RESID 416 (Q): HA 4.094 4.094 4.320 -0.226 RESID 416 (Q): CA 55.773 55.773 55.869 -0.096 RESID 416 (Q): CB 29.525 29.525 28.901 0.624 RESID 416 (Q): H 8.330 8.330 8.265 0.065 RESID 417 (L): N 123.766 123.766 120.348 3.418 RESID 417 (L): HA 4.438 4.438 4.148 0.290 RESID 417 (L): CA 52.059 52.059 55.065 -3.006 RESID 417 (L): CB 40.725 40.725 39.430 1.295 RESID 417 (L): H 8.331 8.331 8.241 0.090 RESID 418 (P): HA 4.320 4.320 4.321 -0.001 RESID 418 (P): CA 62.898 62.898 63.718 -0.820 RESID 418 (P): CB 31.775 31.775 32.140 -0.365 RESID 419 (R): N 120.079 120.079 119.672 0.407 RESID 419 (R): HA 4.143 4.143 4.315 -0.172 RESID 419 (R): CA 56.001 56.001 55.000 1.001 RESID 419 (R): CB 30.528 30.528 30.673 -0.145 RESID 419 (R): H 8.312 8.312 7.887 0.425 RESID 420 (E): N 120.304 120.304 119.174 1.130 RESID 420 (E): HA 4.044 4.044 4.115 -0.071 RESID 420 (E): CA 57.510 57.510 58.372 -0.862 RESID 420 (E): CB 29.326 29.326 29.306 0.020 RESID 420 (E): H 8.373 8.373 8.666 -0.293 RESID 421 (G): N 110.113 110.113 105.119 4.994 RESID 421 (G): CA 45.492 45.492 44.716 0.776 RESID 421 (G): H 8.435 8.435 8.050 0.385 RESID 422 (L): N 120.215 120.215 119.774 0.441 RESID 422 (L): HA 4.328 4.328 5.058 -0.730 RESID 422 (L): CA 54.684 54.684 53.906 0.778 RESID 422 (L): CB 42.529 42.529 42.249 0.280 RESID 422 (L): H 7.790 7.790 7.914 -0.124 RESID 423 (D): N 119.671 119.671 118.913 0.758 RESID 423 (D): HA 4.522 4.522 4.324 0.198 RESID 423 (D): CA 53.814 53.814 55.615 -1.802 RESID 423 (D): CB 41.016 41.016 40.456 0.560 RESID 423 (D): H 8.245 8.245 8.558 -0.313 RESID 424 (D): N 120.793 120.793 115.133 5.660 RESID 424 (D): HA 4.445 4.445 4.347 0.098 RESID 424 (D): CA 54.392 54.392 55.309 -0.917 RESID 424 (D): CB 40.887 40.887 40.328 0.560 RESID 424 (D): H 8.216 8.216 8.645 -0.429 RESID 425 (Q): N 117.191 117.191 116.833 0.358 RESID 425 (Q): HA 4.105 4.105 4.563 -0.458 RESID 425 (Q): CA 56.115 56.115 56.460 -0.345 RESID 425 (Q): CB 27.199 27.199 31.520 -4.321 RESID 425 (Q): H 8.380 8.380 8.185 0.195 RESID 426 (G): N 106.974 106.974 108.501 -1.527 RESID 426 (G): CA 45.359 45.359 45.590 -0.231 RESID 426 (G): H 8.240 8.240 8.390 -0.150 RESID 427 (L): N 119.079 119.079 119.861 -0.782 RESID 427 (L): HA 4.296 4.296 4.450 -0.154 RESID 427 (L): CA 55.145 55.145 55.339 -0.194 RESID 427 (L): CB 42.185 42.185 40.256 1.929 RESID 427 (L): H 7.842 7.842 8.093 -0.251 RESID 428 (T): N 114.326 114.326 109.341 4.985 RESID 428 (T): HA 5.180 5.180 4.548 0.632 RESID 428 (T): CA 60.733 60.733 60.620 0.113 RESID 428 (T): CB 69.920 69.920 71.070 -1.150 RESID 428 (T): H 8.031 8.031 7.443 0.588 RESID 429 (K): N 122.898 122.898 119.504 3.394 RESID 429 (K): HA 4.257 4.257 4.905 -0.648 RESID 429 (K): CA 54.434 54.434 56.075 -1.641 RESID 429 (K): CB 36.499 36.499 37.122 -0.623 RESID 429 (K): H 8.787 8.787 8.773 0.014 RESID 430 (D): N 123.273 123.273 121.538 1.735 RESID 430 (D): HA 4.745 4.745 4.895 -0.150 RESID 430 (D): CA 53.195 53.195 52.527 0.668 RESID 430 (D): CB 43.175 43.175 40.779 2.396 RESID 430 (D): H 8.327 8.327 8.888 -0.561 RESID 431 (F): N 123.916 123.916 119.544 4.372 RESID 431 (F): HA 4.518 4.518 4.363 0.155 RESID 431 (F): CA 57.200 57.200 57.264 -0.064 RESID 431 (F): CB 40.944 40.944 37.372 3.572 RESID 431 (F): H 8.723 8.723 8.438 0.285 RESID 432 (G): N 108.085 108.085 108.139 -0.054 RESID 432 (G): CA 47.309 47.309 47.207 0.102 RESID 432 (G): H 8.741 8.741 8.413 0.328 RESID 433 (N): N 117.492 117.492 118.198 -0.706 RESID 433 (N): HA 4.772 4.772 4.542 0.230 RESID 433 (N): CA 53.187 53.187 53.231 -0.044 RESID 433 (N): CB 38.024 38.024 37.794 0.230 RESID 433 (N): H 8.907 8.907 7.706 1.201 RESID 434 (S): N 113.570 113.570 115.448 -1.878 RESID 434 (S): HA 4.336 4.336 4.662 -0.326 RESID 434 (S): CA 56.275 56.275 59.415 -3.140 RESID 434 (S): CB 63.723 63.723 62.363 1.360 RESID 434 (S): H 7.217 7.217 8.574 -1.357 RESID 435 (P): HA 4.505 4.505 4.406 0.099 RESID 435 (P): CA 63.360 63.360 64.046 -0.687 RESID 436 (L): N 116.190 116.190 110.017 6.173 RESID 436 (L): HA 4.223 4.223 5.327 -1.104 RESID 436 (L): CA 54.521 54.521 53.877 0.644 RESID 436 (L): CB 41.964 41.964 42.704 -0.740 RESID 436 (L): H 8.180 8.180 7.733 0.447 RESID 437 (H): N 120.084 120.084 118.567 1.517 RESID 437 (H): HA 4.408 4.408 5.178 -0.770 RESID 437 (H): CA 56.135 56.135 55.979 0.156 RESID 437 (H): CB 31.500 31.500 33.896 -2.396 RESID 437 (H): H 7.079 7.079 7.842 -0.763 RESID 438 (R): N 123.100 123.100 119.858 3.242 RESID 438 (R): H 9.419 9.419 8.849 0.570 RESID 439 (F): N 118.182 118.182 121.225 -3.043 RESID 439 (F): HA 4.327 4.327 4.449 -0.122 RESID 439 (F): CA 58.654 58.654 58.970 -0.316 RESID 439 (F): CB 37.270 37.270 39.472 -2.202 RESID 439 (F): H 9.546 9.546 8.695 0.851 RESID 443 (G): N 108.659 108.659 106.630 2.029 RESID 443 (G): CA 44.948 44.948 44.684 0.264 RESID 443 (G): H 8.487 8.487 8.239 0.248 RESID 449 (N): N 117.354 117.354 114.044 3.310 RESID 449 (N): H 7.701 7.701 8.245 -0.544 RESID 450 (I): N 119.490 119.490 110.437 9.053 RESID 450 (I): HA 3.925 3.925 4.395 -0.470 RESID 450 (I): CA 60.361 60.361 59.806 0.555 RESID 450 (I): CB 37.986 37.986 40.884 -2.898 RESID 450 (I): H 7.248 7.248 6.894 0.354 RESID 451 (F): N 124.548 124.548 118.302 6.246 RESID 451 (F): CB 40.010 40.010 40.771 -0.761 RESID 451 (F): H 7.718 7.718 8.171 -0.453 RESID 453 (P): HA 1.450 1.450 2.256 -0.806 RESID 453 (P): CA 62.380 62.380 61.724 0.656 RESID 454 (S): N 116.618 116.618 116.626 -0.008 RESID 454 (S): HA 4.415 4.415 4.530 -0.115 RESID 454 (S): CA 55.657 55.657 57.439 -1.782 RESID 454 (S): CB 65.778 65.778 65.675 0.103 RESID 454 (S): H 6.517 6.517 7.565 -1.048 RESID 455 (A): N 119.555 119.555 123.078 -3.523 RESID 455 (A): HA 4.016 4.016 4.446 -0.430 RESID 455 (A): CA 53.527 53.527 53.594 -0.067 RESID 455 (A): CB 18.032 18.032 19.400 -1.368 RESID 455 (A): H 8.333 8.333 8.646 -0.313 RESID 456 (T): N 111.646 111.646 114.163 -2.517 RESID 456 (T): HA 4.432 4.432 4.998 -0.566 RESID 456 (T): CA 62.792 62.792 62.253 0.539 RESID 456 (T): CB 68.470 68.470 71.174 -2.704 RESID 456 (T): H 8.004 8.004 7.495 0.509 RESID 457 (L): N 126.262 126.262 123.558 2.704 RESID 457 (L): HA 4.840 4.840 4.617 0.223 RESID 457 (L): CA 52.152 52.152 54.299 -2.147 RESID 457 (L): CB 44.472 44.472 42.876 1.596 RESID 457 (L): H 9.281 9.281 9.298 -0.017 RESID 458 (H): N 120.612 120.612 125.062 -4.450 RESID 458 (H): HA 4.827 4.827 4.728 0.099 RESID 458 (H): CA 55.127 55.127 56.775 -1.648 RESID 458 (H): CB 33.200 33.200 32.467 0.733 RESID 458 (H): H 8.883 8.883 9.094 -0.211 RESID 459 (L): N 128.382 128.382 120.350 8.032 RESID 459 (L): HA 5.262 5.262 4.825 0.437 RESID 459 (L): CA 53.173 53.173 53.319 -0.146 RESID 459 (L): CB 43.880 43.880 45.040 -1.160 RESID 459 (L): H 9.093 9.093 8.523 0.570 RESID 460 (S): N 112.154 112.154 114.890 -2.736 RESID 460 (S): HA 5.261 5.261 4.768 0.493 RESID 460 (S): CA 57.334 57.334 57.509 -0.175 RESID 460 (S): CB 65.964 65.964 63.718 2.246 RESID 460 (S): H 8.927 8.927 8.439 0.488 RESID 461 (N): N 116.860 116.860 123.059 -6.199 RESID 461 (N): HA 4.381 4.381 4.649 -0.268 RESID 461 (N): CA 53.424 53.424 53.275 0.149 RESID 461 (N): CB 38.181 38.181 38.564 -0.383 RESID 461 (N): H 8.408 8.408 8.543 -0.135 RESID 462 (I): N 117.706 117.706 119.181 -1.475 RESID 462 (I): HA 4.340 4.340 4.210 0.130 RESID 462 (I): CA 58.677 58.677 60.984 -2.307 RESID 462 (I): CB 38.264 38.264 37.402 0.862 RESID 462 (I): H 7.856 7.856 7.690 0.166 RESID 464 (P): HA 4.228 4.228 4.490 -0.262 RESID 464 (P): CA 64.305 64.305 64.071 0.234 RESID 464 (P): CB 31.721 31.721 32.287 -0.566 RESID 465 (S): N 108.155 108.155 113.957 -5.802 RESID 465 (S): HA 4.122 4.122 4.484 -0.362 RESID 465 (S): CA 58.395 58.395 58.277 0.118 RESID 465 (S): CB 62.901 62.901 63.816 -0.915 RESID 465 (S): H 7.342 7.342 8.354 -1.012 RESID 466 (V): N 122.606 122.606 119.979 2.627 RESID 466 (V): HA 4.004 4.004 4.103 -0.099 RESID 466 (V): CA 62.816 62.816 61.724 1.092 RESID 466 (V): CB 32.613 32.613 33.793 -1.180 RESID 466 (V): H 7.291 7.291 7.197 0.094 RESID 467 (A): N 128.651 128.651 128.877 -0.226 RESID 467 (A): HA 4.765 4.765 4.639 0.126 RESID 467 (A): CA 49.998 49.998 50.923 -0.925 RESID 467 (A): CB 21.435 21.435 21.136 0.299 RESID 467 (A): H 8.832 8.832 7.909 0.923 RESID 468 (E): N 121.861 121.861 119.356 2.505 RESID 468 (E): HA 2.942 2.942 3.784 -0.842 RESID 468 (E): CA 59.835 59.835 59.389 0.446 RESID 468 (E): CB 28.137 28.137 29.173 -1.036 RESID 468 (E): H 9.085 9.085 8.879 0.206 RESID 469 (E): N 115.238 115.238 115.893 -0.655 RESID 469 (E): HA 3.636 3.636 4.140 -0.504 RESID 469 (E): CA 59.975 59.975 58.084 1.891 RESID 469 (E): CB 28.975 28.975 29.001 -0.026 RESID 469 (E): H 9.127 9.127 8.572 0.555 RESID 470 (D): N 116.539 116.539 117.613 -1.074 RESID 470 (D): HA 4.279 4.279 4.800 -0.521 RESID 470 (D): CA 57.178 57.178 55.158 2.019 RESID 470 (D): CB 41.111 41.111 44.292 -3.181 RESID 470 (D): H 6.845 6.845 7.827 -0.982 RESID 471 (L): N 118.706 118.706 122.266 -3.560 RESID 471 (L): HA 3.995 3.995 3.848 0.147 RESID 471 (L): CA 57.592 57.592 58.347 -0.755 RESID 471 (L): H 7.174 7.174 8.727 -1.553 RESID 472 (R): N 117.480 117.480 117.606 -0.126 RESID 472 (R): HA 3.602 3.602 4.464 -0.862 RESID 472 (R): CA 61.081 61.081 59.415 1.666 RESID 472 (R): CB 29.813 29.813 28.732 1.081 RESID 472 (R): H 8.427 8.427 8.245 0.182 RESID 473 (T): N 114.788 114.788 116.152 -1.364 RESID 473 (T): HA 3.762 3.762 4.053 -0.291 RESID 473 (T): CA 66.512 66.512 65.437 1.075 RESID 473 (T): CB 68.939 68.939 68.488 0.451 RESID 473 (T): H 7.781 7.781 7.551 0.230 RESID 474 (L): N 120.563 120.563 121.161 -0.598 RESID 474 (L): HA 3.768 3.768 4.011 -0.243 RESID 474 (L): CA 58.275 58.275 58.277 -0.002 RESID 474 (L): CB 42.664 42.664 41.481 1.183 RESID 474 (L): H 7.467 7.467 7.749 -0.282 RESID 475 (F): N 114.134 114.134 117.997 -3.863 RESID 475 (F): HA 3.770 3.770 4.449 -0.679 RESID 475 (F): CA 61.618 61.618 58.811 2.807 RESID 475 (F): CB 38.122 38.122 38.055 0.067 RESID 475 (F): H 7.983 7.983 8.708 -0.725 RESID 476 (A): N 125.602 125.602 120.530 5.072 RESID 476 (A): HA 4.301 4.301 3.427 0.874 RESID 476 (A): CA 54.154 54.154 52.947 1.207 RESID 476 (A): CB 18.030 18.030 17.997 0.033 RESID 476 (A): H 8.591 8.591 7.563 1.028 RESID 477 (N): N 115.515 115.515 112.368 3.147 RESID 477 (N): HA 4.533 4.533 4.761 -0.228 RESID 477 (N): CA 54.536 54.536 52.852 1.684 RESID 477 (N): CB 37.899 37.899 39.830 -1.931 RESID 477 (N): H 7.942 7.942 7.782 0.160 RESID 478 (T): N 107.903 107.903 112.472 -4.569 RESID 478 (T): HA 4.315 4.315 4.290 0.025 RESID 478 (T): CA 63.079 63.079 64.570 -1.491 RESID 478 (T): CB 71.023 71.023 69.476 1.547 RESID 478 (T): H 7.250 7.250 7.474 -0.224 RESID 479 (G): N 107.479 107.479 108.642 -1.163 RESID 479 (G): CA 44.851 44.851 45.041 -0.190 RESID 479 (G): H 7.945 7.945 7.734 0.211 RESID 480 (G): N 105.949 105.949 109.124 -3.175 RESID 480 (G): CA 43.583 43.583 44.013 -0.430 RESID 480 (G): H 6.830 6.830 7.615 -0.785 RESID 481 (T): N 115.776 115.776 113.293 2.483 RESID 481 (T): HA 4.343 4.343 4.877 -0.534 RESID 481 (T): CA 62.206 62.206 62.557 -0.351 RESID 481 (T): CB 70.754 70.754 68.505 2.249 RESID 481 (T): H 9.195 9.195 8.395 0.800 RESID 482 (V): N 124.673 124.673 121.910 2.763 RESID 482 (V): HA 4.118 4.118 4.289 -0.171 RESID 482 (V): CA 62.500 62.500 62.339 0.161 RESID 482 (V): CB 30.909 30.909 33.471 -2.562 RESID 482 (V): H 8.598 8.598 7.725 0.873 RESID 483 (K): N 127.687 127.687 119.751 7.936 RESID 483 (K): HA 4.153 4.153 3.876 0.277 RESID 483 (K): CA 55.958 55.958 57.081 -1.123 RESID 483 (K): CB 33.242 33.242 29.913 3.329 RESID 483 (K): H 9.126 9.126 8.009 1.117 RESID 484 (A): N 117.315 117.315 121.382 -4.067 RESID 484 (A): HA 4.422 4.422 4.129 0.293 RESID 484 (A): CA 52.026 52.026 52.864 -0.837 RESID 484 (A): CB 22.169 22.169 19.624 2.545 RESID 484 (A): H 7.659 7.659 7.546 0.113 RESID 485 (F): N 120.002 120.002 124.795 -4.793 RESID 485 (F): HA 4.735 4.735 5.579 -0.844 RESID 485 (F): CA 57.371 57.371 56.266 1.105 RESID 485 (F): CB 43.341 43.341 41.852 1.489 RESID 485 (F): H 8.343 8.343 8.407 -0.064 RESID 486 (K): N 126.958 126.958 128.664 -1.706 RESID 486 (K): HA 4.146 4.146 4.433 -0.287 RESID 486 (K): CA 56.021 56.021 54.174 1.847 RESID 486 (K): CB 36.627 36.627 35.271 1.356 RESID 486 (K): H 7.970 7.970 8.854 -0.884 RESID 487 (F): N 125.035 125.035 119.564 5.471 RESID 487 (F): HA 4.473 4.473 4.934 -0.461 RESID 487 (F): CA 59.255 59.255 54.684 4.571 RESID 487 (F): CB 40.457 40.457 40.620 -0.163 RESID 487 (F): H 8.775 8.775 7.424 1.351 RESID 492 (K): N 114.927 114.927 118.226 -3.299 RESID 492 (K): CB 32.956 32.956 31.809 1.147 RESID 492 (K): H 8.096 8.096 8.685 -0.589 RESID 493 (M): N 112.539 112.539 114.914 -2.375 RESID 493 (M): HA 5.230 5.230 4.691 0.539 RESID 493 (M): CA 53.413 53.413 54.268 -0.855 RESID 493 (M): CB 32.195 32.195 36.653 -4.458 RESID 493 (M): H 7.738 7.738 7.409 0.329 RESID 494 (A): N 119.907 119.907 119.822 0.085 RESID 494 (A): CB 24.557 24.557 22.360 2.197 RESID 494 (A): H 8.758 8.758 8.479 0.279 RESID 495 (L): N 118.547 118.547 115.790 2.757 RESID 495 (L): HA 4.430 4.430 5.258 -0.828 RESID 495 (L): CA 55.205 55.205 53.714 1.491 RESID 495 (L): CB 45.542 45.542 45.525 0.017 RESID 495 (L): H 8.263 8.263 8.486 -0.223 RESID 496 (L): N 120.496 120.496 119.425 1.071 RESID 496 (L): HA 5.089 5.089 5.444 -0.355 RESID 496 (L): CA 52.949 52.949 53.847 -0.898 RESID 496 (L): CB 45.607 45.607 46.018 -0.411 RESID 496 (L): H 8.391 8.391 8.983 -0.592 RESID 497 (Q): N 127.280 127.280 120.653 6.627 RESID 497 (Q): HA 5.087 5.087 5.013 0.074 RESID 497 (Q): CA 54.147 54.147 54.517 -0.370 RESID 497 (Q): CB 32.584 32.584 31.950 0.634 RESID 497 (Q): H 8.728 8.728 8.409 0.319 RESID 498 (M): N 124.717 124.717 123.332 1.385 RESID 498 (M): HA 5.665 5.665 4.577 1.088 RESID 498 (M): CA 52.930 52.930 54.382 -1.452 RESID 498 (M): CB 31.133 31.133 33.848 -2.715 RESID 498 (M): H 8.678 8.678 8.356 0.322 RESID 499 (A): N 118.759 118.759 122.895 -4.136 RESID 499 (A): HA 3.912 3.912 4.305 -0.393 RESID 499 (A): CA 55.801 55.801 53.696 2.105 RESID 499 (A): CB 19.594 19.594 19.590 0.004 RESID 499 (A): H 8.139 8.139 8.764 -0.625 RESID 500 (T): N 99.768 99.768 108.154 -8.386 RESID 500 (T): HA 4.722 4.722 4.497 0.225 RESID 500 (T): CA 58.087 58.087 60.404 -2.317 RESID 500 (T): H 6.939 6.939 7.301 -0.362 RESID 501 (V): N 121.001 121.001 123.691 -2.690 RESID 501 (V): HA 3.372 3.372 3.896 -0.524 RESID 501 (V): CA 66.115 66.115 65.885 0.230 RESID 501 (V): CB 31.556 31.556 31.934 -0.378 RESID 501 (V): H 8.712 8.712 8.669 0.043 RESID 502 (E): N 118.994 118.994 120.015 -1.021 RESID 502 (E): HA 3.891 3.891 4.079 -0.188 RESID 502 (E): CA 61.141 61.141 60.347 0.794 RESID 502 (E): CB 29.023 29.023 28.946 0.077 RESID 502 (E): H 8.602 8.602 8.423 0.179 RESID 503 (E): N 118.481 118.481 119.184 -0.703 RESID 503 (E): HA 3.936 3.936 4.188 -0.252 RESID 503 (E): CA 58.747 58.747 59.048 -0.301 RESID 503 (E): CB 28.055 28.055 29.380 -1.325 RESID 503 (E): H 7.921 7.921 8.737 -0.816 RESID 504 (A): N 124.527 124.527 123.966 0.561 RESID 504 (A): HA 4.186 4.186 4.159 0.027 RESID 504 (A): CA 55.880 55.880 55.529 0.351 RESID 504 (A): CB 19.569 19.569 18.599 0.970 RESID 504 (A): H 7.828 7.828 8.238 -0.410 RESID 505 (I): N 117.570 117.570 119.870 -2.300 RESID 505 (I): HA 3.593 3.593 3.987 -0.394 RESID 505 (I): CA 66.680 66.680 65.145 1.535 RESID 505 (I): CB 38.715 38.715 38.095 0.620 RESID 505 (I): H 8.648 8.648 8.670 -0.022 RESID 506 (Q): N 115.758 115.758 119.427 -3.669 RESID 506 (Q): HA 3.696 3.696 4.207 -0.511 RESID 506 (Q): CA 58.302 58.302 58.338 -0.036 RESID 506 (Q): CB 28.270 28.270 28.256 0.014 RESID 506 (Q): H 7.389 7.389 8.327 -0.938 RESID 507 (A): N 117.991 117.991 123.559 -5.568 RESID 507 (A): HA 3.925 3.925 4.165 -0.240 RESID 507 (A): CA 55.336 55.336 55.416 -0.080 RESID 507 (A): CB 18.673 18.673 18.730 -0.057 RESID 507 (A): H 8.046 8.046 8.172 -0.126 RESID 508 (L): N 119.278 119.278 117.531 1.747 RESID 508 (L): HA 3.592 3.592 4.167 -0.575 RESID 508 (L): CA 60.597 60.597 57.441 3.156 RESID 508 (L): CB 42.028 42.028 40.531 1.497 RESID 508 (L): H 8.303 8.303 8.345 -0.042 RESID 509 (I): N 116.682 116.682 121.303 -4.621 RESID 509 (I): HA 3.397 3.397 3.724 -0.327 RESID 509 (I): CA 66.254 66.254 66.147 0.107 RESID 509 (I): CB 38.282 38.282 37.866 0.416 RESID 509 (I): H 7.923 7.923 8.254 -0.331 RESID 510 (D): N 116.726 116.726 119.774 -3.048 RESID 510 (D): HA 4.517 4.517 4.535 -0.018 RESID 510 (D): CA 57.409 57.409 57.017 0.392 RESID 510 (D): CB 41.673 41.673 41.502 0.171 RESID 510 (D): H 7.985 7.985 7.975 0.010 RESID 511 (L): N 115.930 115.930 117.453 -1.523 RESID 511 (L): HA 4.516 4.516 4.715 -0.199 RESID 511 (L): CA 54.594 54.594 54.597 -0.003 RESID 511 (L): CB 42.305 42.305 41.864 0.441 RESID 511 (L): H 8.486 8.486 8.104 0.382 RESID 512 (H): N 120.091 120.091 120.066 0.025 RESID 512 (H): HA 4.333 4.333 4.163 0.170 RESID 512 (H): CA 60.213 60.213 59.748 0.466 RESID 512 (H): CB 30.717 30.717 29.932 0.785 RESID 512 (H): H 8.426 8.426 8.069 0.357 RESID 513 (N): N 123.067 123.067 114.630 8.437 RESID 513 (N): HA 4.058 4.058 4.574 -0.516 RESID 513 (N): CA 55.184 55.184 52.651 2.533 RESID 513 (N): CB 39.154 39.154 39.265 -0.111 RESID 513 (N): H 8.513 8.513 8.113 0.400 RESID 514 (Y): N 122.626 122.626 121.201 1.425 RESID 514 (Y): HA 3.901 3.901 4.680 -0.779 RESID 514 (Y): CA 60.423 60.423 57.583 2.840 RESID 514 (Y): CB 40.096 40.096 38.518 1.578 RESID 514 (Y): H 8.179 8.179 8.102 0.077 RESID 515 (N): N 124.311 124.311 120.565 3.746 RESID 515 (N): HA 3.976 3.976 4.729 -0.753 RESID 515 (N): CA 53.133 53.133 53.380 -0.247 RESID 515 (N): CB 36.664 36.664 39.718 -3.054 RESID 515 (N): H 7.942 7.942 8.752 -0.810 RESID 516 (L): N 126.151 126.151 118.827 7.324 RESID 516 (L): HA 4.292 4.292 4.121 0.171 RESID 516 (L): CA 54.941 54.941 55.440 -0.499 RESID 516 (L): CB 42.681 42.681 39.239 3.442 RESID 516 (L): H 8.227 8.227 8.444 -0.217 RESID 517 (G): N 106.864 106.864 104.454 2.410 RESID 517 (G): CA 44.123 44.123 44.687 -0.564 RESID 517 (G): H 7.724 7.724 7.537 0.187 RESID 518 (E): N 116.706 116.706 119.731 -3.025 RESID 518 (E): HA 3.790 3.790 4.086 -0.296 RESID 518 (E): CA 57.430 57.430 58.345 -0.915 RESID 518 (E): CB 27.806 27.806 29.132 -1.326 RESID 518 (E): H 8.788 8.788 8.713 0.075 RESID 519 (N): N 112.693 112.693 115.437 -2.744 RESID 519 (N): HA 4.070 4.070 4.549 -0.479 RESID 519 (N): CA 54.406 54.406 52.582 1.824 RESID 519 (N): CB 37.807 37.807 39.074 -1.267 RESID 519 (N): H 8.747 8.747 7.966 0.781 RESID 520 (H): N 117.678 117.678 116.198 1.480 RESID 520 (H): HA 4.512 4.512 4.049 0.463 RESID 520 (H): CA 55.764 55.764 56.232 -0.468 RESID 520 (H): CB 28.746 28.746 26.275 2.471 RESID 520 (H): H 7.777 7.777 7.628 0.149 RESID 521 (H): N 120.985 120.985 111.045 9.940 RESID 521 (H): HA 4.838 4.838 4.178 0.660 RESID 521 (H): CA 54.557 54.557 55.728 -1.171 RESID 521 (H): CB 28.853 28.853 27.410 1.444 RESID 521 (H): H 8.348 8.348 8.455 -0.107 RESID 522 (L): HA 4.215 4.215 4.000 0.215 RESID 522 (L): CA 55.175 55.175 57.816 -2.640 RESID 522 (L): CB 43.513 43.513 42.691 0.822 RESID 523 (R): N 125.142 125.142 111.357 13.785 RESID 523 (R): HA 5.185 5.185 4.276 0.909 RESID 523 (R): CA 54.569 54.569 54.285 0.284 RESID 523 (R): CB 31.066 31.066 32.514 -1.448 RESID 523 (R): H 8.390 8.390 7.896 0.494 RESID 524 (V): N 126.763 126.763 119.293 7.470 RESID 524 (V): HA 4.959 4.959 5.036 -0.077 RESID 524 (V): CA 61.518 61.518 60.718 0.801 RESID 524 (V): CB 34.226 34.226 33.428 0.798 RESID 524 (V): H 10.635 10.635 8.061 2.574 RESID 525 (S): N 121.217 121.217 118.676 2.541 RESID 525 (S): HA 4.280 4.280 4.299 -0.019 RESID 525 (S): CA 56.945 56.945 56.106 0.839 RESID 525 (S): CB 65.588 65.588 65.373 0.215 RESID 525 (S): H 8.981 8.981 8.962 0.019 RESID 526 (F): N 118.805 118.805 120.127 -1.322 RESID 526 (F): HA 4.909 4.909 5.031 -0.122 RESID 526 (F): CA 58.345 58.345 59.285 -0.940 RESID 526 (F): CB 39.681 39.681 39.782 -0.101 RESID 526 (F): H 7.861 7.861 8.261 -0.400 RESID 527 (S): N 111.583 111.583 114.734 -3.151 RESID 527 (S): HA 4.308 4.308 4.600 -0.292 RESID 527 (S): CA 56.622 56.622 56.435 0.187 RESID 527 (S): CB 64.804 64.804 64.471 0.333 RESID 527 (S): H 8.308 8.308 8.423 -0.115 RESID 528 (K): N 125.762 125.762 122.142 3.620 RESID 528 (K): HA 3.935 3.935 4.230 -0.295 RESID 528 (K): CA 56.234 56.234 57.309 -1.075 RESID 528 (K): CB 32.598 32.598 32.563 0.035 RESID 528 (K): H 7.676 7.676 8.409 -0.733 RESID 529 (S): N 115.630 115.630 116.512 -0.882 RESID 529 (S): HA 4.356 4.356 4.512 -0.156 RESID 529 (S): CA 58.359 58.359 59.755 -1.395 RESID 529 (S): CB 64.509 64.509 63.811 0.698 RESID 529 (S): H 8.056 8.056 7.635 0.421 RESID 530 (T): N 113.182 113.182 109.405 3.777 RESID 530 (T): HA 4.338 4.338 4.750 -0.412 RESID 530 (T): CA 60.579 60.579 60.266 0.313 RESID 530 (T): CB 70.753 70.753 71.288 -0.535 RESID 530 (T): H 7.895 7.895 8.159 -0.264 N HA C CA CB H RESID 333 (S): 1.288 0.175 ----- -3.017 0.742 -0.215 RESID 334 (A): 4.548 -0.287 ----- 0.104 -0.603 0.483 RESID 335 (G): 2.060 ----- ----- 0.109 ----- 0.285 RESID 336 (G): -1.952 ----- ----- 0.117 ----- -0.768 RESID 337 (N): -0.560 -0.021 ----- 0.639 -2.094 -0.431 RESID 338 (T): -0.509 -0.088 ----- -0.364 1.320 -0.237 RESID 339 (V): 9.472 ----- ----- ----- -3.261 1.195 RESID 340 (L): 3.659 0.120 ----- -1.800 -0.690 0.375 RESID 341 (L): -5.639 0.454 ----- -0.248 -0.946 0.174 RESID 342 (V): 10.517 0.162 ----- 0.203 -1.335 0.800 RESID 343 (S): 1.276 0.617 ----- 1.449 1.247 0.545 RESID 344 (N): -2.324 -0.028 ----- 0.712 1.381 -0.718 RESID 345 (L): -4.463 -0.144 ----- -0.859 -0.145 0.557 RESID 346 (N): -0.631 -0.299 ----- -0.629 -0.557 0.005 RESID 347 (E): 9.343 -0.084 ----- 1.200 1.087 0.292 RESID 348 (E): -0.172 -0.246 ----- 1.022 -0.806 -0.845 RESID 349 (M): -1.682 -0.220 ----- -1.948 -0.662 -1.148 RESID 350 (V): -6.461 -0.246 ----- 1.166 2.897 -0.044 RESID 351 (T): -6.114 0.433 ----- -4.922 ----- -0.838 RESID 352 (P): ----- -0.409 ----- 4.250 ----- ----- RESID 353 (Q): -4.483 0.098 ----- 0.084 0.316 -0.687 RESID 354 (S): -1.383 0.215 ----- -0.593 0.362 -0.041 RESID 355 (L): -0.059 0.040 ----- -0.365 0.620 -0.323 RESID 356 (F): -0.006 -0.577 ----- 0.683 -0.671 0.813 RESID 357 (T): -1.685 -0.327 ----- 1.095 0.265 -0.228 RESID 358 (L): -5.003 0.068 ----- -0.143 1.342 -0.151 RESID 359 (F): -0.151 -0.558 ----- 1.486 -0.907 0.444 RESID 360 (G): 0.307 ----- ----- -0.339 ----- -0.321 RESID 361 (V): -2.772 -0.821 ----- 0.790 0.196 -0.641 RESID 362 (Y): -5.814 -0.210 ----- -0.441 2.251 -1.017 RESID 363 (G): -0.409 ----- ----- -0.527 ----- 0.143 RESID 364 (D): -3.068 -0.294 ----- -2.665 ----- -0.330 RESID 366 (Q): -2.490 -0.296 ----- -1.223 -1.714 0.542 RESID 367 (R): -2.457 0.815 ----- 0.023 0.944 -0.623 RESID 368 (V): 1.769 0.116 ----- 0.156 0.839 -0.061 RESID 369 (K): 4.929 0.151 ----- -1.110 ----- 0.218 RESID 370 (I): 6.974 -0.289 ----- 2.612 -4.278 0.010 RESID 371 (L): 2.789 -0.921 ----- 1.569 ----- -0.634 RESID 376 (D): -10.135 -0.370 ----- -2.608 0.336 -0.788 RESID 377 (S): -3.715 0.923 ----- -0.014 0.599 -0.331 RESID 378 (A): -1.761 0.430 ----- -1.175 2.159 0.314 RESID 379 (L): -1.298 0.313 ----- -2.125 -2.421 0.399 RESID 380 (I): -2.890 -0.087 ----- 0.190 -1.788 -0.006 RESID 381 (Q): 6.433 0.139 ----- -0.331 -0.734 -0.118 RESID 382 (M): 4.226 0.431 ----- -1.062 -4.450 0.246 RESID 383 (A): -3.040 -0.253 ----- 2.694 0.837 -0.985 RESID 384 (D): -10.374 0.141 ----- -2.067 1.789 -1.133 RESID 385 (G): -1.845 ----- ----- 0.115 ----- 0.024 RESID 386 (N): 6.921 -0.364 ----- 2.484 -1.635 0.078 RESID 387 (Q): 1.733 -0.718 ----- 1.654 ----- 0.172 RESID 388 (S): -5.412 -0.243 ----- 0.721 -1.676 -0.933 RESID 389 (Q): -1.975 -0.537 ----- 0.975 0.946 -1.565 RESID 390 (L): -2.609 -0.315 ----- 0.436 1.716 -0.234 RESID 391 (A): -3.668 -0.651 ----- -0.300 0.181 -0.235 RESID 392 (M): -4.075 -0.578 ----- 1.791 1.118 -0.121 RESID 393 (N): -2.131 -0.315 ----- -0.303 -0.620 -0.191 RESID 394 (H): -3.520 0.033 ----- -1.214 0.819 -0.736 RESID 395 (L): -3.897 -0.049 ----- 0.267 0.395 -0.305 RESID 396 (N): -4.818 -0.527 ----- 1.828 0.551 -0.661 RESID 397 (G): 8.088 ----- ----- 0.646 ----- 1.163 RESID 398 (Q): -3.025 -0.053 ----- -1.185 -2.539 -0.780 RESID 399 (K): -0.689 0.590 ----- -1.967 2.436 0.230 RESID 400 (M): 8.587 -0.281 ----- -1.077 2.436 0.633 RESID 401 (Y): 10.770 -0.205 ----- 0.050 -5.282 2.252 RESID 402 (G): -6.062 ----- ----- 0.832 ----- 1.025 RESID 403 (K): 2.111 -0.059 ----- -1.013 0.593 -0.061 RESID 404 (I): -1.746 0.049 ----- -0.372 -0.358 -0.567 RESID 405 (I): 5.433 ----- ----- ----- 2.957 1.254 RESID 406 (R): -2.199 0.550 ----- -2.632 0.372 0.262 RESID 407 (V): -0.180 0.028 ----- 0.079 -1.901 0.686 RESID 408 (T): 3.096 0.105 ----- -0.814 0.278 -0.018 RESID 409 (L): -0.662 0.019 ----- 0.437 0.709 -0.185 RESID 410 (S): -0.369 -0.036 ----- -0.964 0.129 0.024 RESID 414 (T): -1.262 -0.432 ----- -0.301 -0.163 -0.718 RESID 415 (V): 1.182 -0.323 ----- -0.086 -0.698 0.045 RESID 416 (Q): 7.459 -0.226 ----- -0.096 0.624 0.065 RESID 417 (L): 3.418 0.290 ----- -3.006 1.295 0.090 RESID 418 (P): ----- -0.001 ----- -0.820 -0.365 ----- RESID 419 (R): 0.407 -0.172 ----- 1.001 -0.145 0.425 RESID 420 (E): 1.130 -0.071 ----- -0.862 0.020 -0.293 RESID 421 (G): 4.994 ----- ----- 0.776 ----- 0.385 RESID 422 (L): 0.441 -0.730 ----- 0.778 0.280 -0.124 RESID 423 (D): 0.758 0.198 ----- -1.802 0.560 -0.313 RESID 424 (D): 5.660 0.098 ----- -0.917 0.560 -0.429 RESID 425 (Q): 0.358 -0.458 ----- -0.345 -4.321 0.195 RESID 426 (G): -1.527 ----- ----- -0.231 ----- -0.150 RESID 427 (L): -0.782 -0.154 ----- -0.194 1.929 -0.251 RESID 428 (T): 4.985 0.632 ----- 0.113 -1.150 0.588 RESID 429 (K): 3.394 -0.648 ----- -1.641 -0.623 0.014 RESID 430 (D): 1.735 -0.150 ----- 0.668 2.396 -0.561 RESID 431 (F): 4.372 0.155 ----- -0.064 3.572 0.285 RESID 432 (G): -0.054 ----- ----- 0.102 ----- 0.328 RESID 433 (N): -0.706 0.230 ----- -0.044 0.230 1.201 RESID 434 (S): -1.878 -0.326 ----- -3.140 1.360 -1.357 RESID 435 (P): ----- 0.099 ----- -0.687 ----- ----- RESID 436 (L): 6.173 -1.104 ----- 0.644 -0.740 0.447 RESID 437 (H): 1.517 -0.770 ----- 0.156 -2.396 -0.763 RESID 438 (R): 3.242 ----- ----- ----- ----- 0.570 RESID 439 (F): -3.043 -0.122 ----- -0.316 -2.202 0.851 RESID 443 (G): 2.029 ----- ----- 0.264 ----- 0.248 RESID 449 (N): 3.310 ----- ----- ----- ----- -0.544 RESID 450 (I): 9.053 -0.470 ----- 0.555 -2.898 0.354 RESID 451 (F): 6.246 ----- ----- ----- -0.761 -0.453 RESID 453 (P): ----- -0.806 ----- 0.656 ----- ----- RESID 454 (S): -0.008 -0.115 ----- -1.782 0.103 -1.048 RESID 455 (A): -3.523 -0.430 ----- -0.067 -1.368 -0.313 RESID 456 (T): -2.517 -0.566 ----- 0.539 -2.704 0.509 RESID 457 (L): 2.704 0.223 ----- -2.147 1.596 -0.017 RESID 458 (H): -4.450 0.099 ----- -1.648 0.733 -0.211 RESID 459 (L): 8.032 0.437 ----- -0.146 -1.160 0.570 RESID 460 (S): -2.736 0.493 ----- -0.175 2.246 0.488 RESID 461 (N): -6.199 -0.268 ----- 0.149 -0.383 -0.135 RESID 462 (I): -1.475 0.130 ----- -2.307 0.862 0.166 RESID 464 (P): ----- -0.262 ----- 0.234 -0.566 ----- RESID 465 (S): -5.802 -0.362 ----- 0.118 -0.915 -1.012 RESID 466 (V): 2.627 -0.099 ----- 1.092 -1.180 0.094 RESID 467 (A): -0.226 0.126 ----- -0.925 0.299 0.923 RESID 468 (E): 2.505 -0.842 ----- 0.446 -1.036 0.206 RESID 469 (E): -0.655 -0.504 ----- 1.891 -0.026 0.555 RESID 470 (D): -1.074 -0.521 ----- 2.019 -3.181 -0.982 RESID 471 (L): -3.560 0.147 ----- -0.755 ----- -1.553 RESID 472 (R): -0.126 -0.862 ----- 1.666 1.081 0.182 RESID 473 (T): -1.364 -0.291 ----- 1.075 0.451 0.230 RESID 474 (L): -0.598 -0.243 ----- -0.002 1.183 -0.282 RESID 475 (F): -3.863 -0.679 ----- 2.807 0.067 -0.725 RESID 476 (A): 5.072 0.874 ----- 1.207 0.033 1.028 RESID 477 (N): 3.147 -0.228 ----- 1.684 -1.931 0.160 RESID 478 (T): -4.569 0.025 ----- -1.491 1.547 -0.224 RESID 479 (G): -1.163 ----- ----- -0.190 ----- 0.211 RESID 480 (G): -3.175 ----- ----- -0.430 ----- -0.785 RESID 481 (T): 2.483 -0.534 ----- -0.351 2.249 0.800 RESID 482 (V): 2.763 -0.171 ----- 0.161 -2.562 0.873 RESID 483 (K): 7.936 0.277 ----- -1.123 3.329 1.117 RESID 484 (A): -4.067 0.293 ----- -0.837 2.545 0.113 RESID 485 (F): -4.793 -0.844 ----- 1.105 1.489 -0.064 RESID 486 (K): -1.706 -0.287 ----- 1.847 1.356 -0.884 RESID 487 (F): 5.471 -0.461 ----- 4.571 -0.163 1.351 RESID 492 (K): -3.299 ----- ----- ----- 1.147 -0.589 RESID 493 (M): -2.375 0.539 ----- -0.855 -4.458 0.329 RESID 494 (A): 0.085 ----- ----- ----- 2.197 0.279 RESID 495 (L): 2.757 -0.828 ----- 1.491 0.017 -0.223 RESID 496 (L): 1.071 -0.355 ----- -0.898 -0.411 -0.592 RESID 497 (Q): 6.627 0.074 ----- -0.370 0.634 0.319 RESID 498 (M): 1.385 1.088 ----- -1.452 -2.715 0.322 RESID 499 (A): -4.136 -0.393 ----- 2.105 0.004 -0.625 RESID 500 (T): -8.386 0.225 ----- -2.317 ----- -0.362 RESID 501 (V): -2.690 -0.524 ----- 0.230 -0.378 0.043 RESID 502 (E): -1.021 -0.188 ----- 0.794 0.077 0.179 RESID 503 (E): -0.703 -0.252 ----- -0.301 -1.325 -0.816 RESID 504 (A): 0.561 0.027 ----- 0.351 0.970 -0.410 RESID 505 (I): -2.300 -0.394 ----- 1.535 0.620 -0.022 RESID 506 (Q): -3.669 -0.511 ----- -0.036 0.014 -0.938 RESID 507 (A): -5.568 -0.240 ----- -0.080 -0.057 -0.126 RESID 508 (L): 1.747 -0.575 ----- 3.156 1.497 -0.042 RESID 509 (I): -4.621 -0.327 ----- 0.107 0.416 -0.331 RESID 510 (D): -3.048 -0.018 ----- 0.392 0.171 0.010 RESID 511 (L): -1.523 -0.199 ----- -0.003 0.441 0.382 RESID 512 (H): 0.025 0.170 ----- 0.466 0.785 0.357 RESID 513 (N): 8.437 -0.516 ----- 2.533 -0.111 0.400 RESID 514 (Y): 1.425 -0.779 ----- 2.840 1.578 0.077 RESID 515 (N): 3.746 -0.753 ----- -0.247 -3.054 -0.810 RESID 516 (L): 7.324 0.171 ----- -0.499 3.442 -0.217 RESID 517 (G): 2.410 ----- ----- -0.564 ----- 0.187 RESID 518 (E): -3.025 -0.296 ----- -0.915 -1.326 0.075 RESID 519 (N): -2.744 -0.479 ----- 1.824 -1.267 0.781 RESID 520 (H): 1.480 0.463 ----- -0.468 2.471 0.149 RESID 521 (H): 9.940 0.660 ----- -1.171 1.444 -0.107 RESID 522 (L): ----- 0.215 ----- -2.640 0.822 ----- RESID 523 (R): 13.785 0.909 ----- 0.284 -1.448 0.494 RESID 524 (V): 7.470 -0.077 ----- 0.801 0.798 2.574 RESID 525 (S): 2.541 -0.019 ----- 0.839 0.215 0.019 RESID 526 (F): -1.322 -0.122 ----- -0.940 -0.101 -0.400 RESID 527 (S): -3.151 -0.292 ----- 0.187 0.333 -0.115 RESID 528 (K): 3.620 -0.295 ----- -1.075 0.035 -0.733 RESID 529 (S): -0.882 -0.156 ----- -1.395 0.698 0.421 RESID 530 (T): 3.777 -0.412 ----- 0.313 -0.535 -0.264 DATA CS_STAT_INFO N RMS: 4.308 ppm Count: 171 Average Difference: -0.294 +/- 4.310 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 184 Average Difference: 0.120 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.384 ppm Count: 170 Average Difference: 0.012 +/- 1.388 ppm DATA CS_STAT_INFO CB RMS: 1.642 ppm Count: 151 Average Difference: 0.023 +/- 1.647 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 171 Average Difference: 0.019 +/- 0.629 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 332 (V): N 118.436 118.436 113.470 4.966 RESID 332 (V): HA 4.090 4.090 4.647 -0.557 RESID 332 (V): CA 62.221 62.221 59.798 2.423 RESID 332 (V): CB 32.555 32.555 33.953 -1.398 RESID 332 (V): H 8.152 8.152 7.542 0.610 RESID 333 (S): N 118.633 118.633 114.922 3.711 RESID 333 (S): HA 4.393 4.393 4.605 -0.212 RESID 333 (S): CA 57.748 57.748 58.933 -1.185 RESID 333 (S): CB 63.948 63.948 63.777 0.171 RESID 333 (S): H 8.330 8.330 8.620 -0.290 RESID 334 (A): N 125.671 125.671 122.961 2.710 RESID 334 (A): HA 4.280 4.280 4.514 -0.234 RESID 334 (A): CA 52.671 52.671 52.525 0.146 RESID 334 (A): CB 19.334 19.334 20.023 -0.689 RESID 334 (A): H 8.302 8.302 8.214 0.088 RESID 335 (G): N 106.835 106.835 104.747 2.088 RESID 335 (G): CA 45.204 45.204 45.086 0.118 RESID 335 (G): H 8.216 8.216 7.722 0.494 RESID 336 (G): N 107.412 107.412 109.535 -2.123 RESID 336 (G): CA 45.221 45.221 45.370 -0.149 RESID 336 (G): H 8.117 8.117 9.251 -1.134 RESID 337 (N): N 116.088 116.088 116.407 -0.319 RESID 337 (N): HA 4.771 4.771 4.936 -0.165 RESID 337 (N): CA 53.610 53.610 53.257 0.353 RESID 337 (N): CB 37.748 37.748 39.803 -2.055 RESID 337 (N): H 8.468 8.468 8.762 -0.294 RESID 338 (T): N 107.842 107.842 107.979 -0.137 RESID 338 (T): HA 3.999 3.999 4.015 -0.016 RESID 338 (T): CA 62.393 62.393 63.115 -0.722 RESID 338 (T): CB 69.303 69.303 67.915 1.388 RESID 338 (T): H 8.064 8.064 7.588 0.476 RESID 339 (V): N 121.584 121.584 112.191 9.393 RESID 339 (V): CB 32.196 32.196 35.766 -3.570 RESID 339 (V): H 8.432 8.432 7.280 1.152 RESID 340 (L): N 127.153 127.153 121.679 5.474 RESID 340 (L): HA 4.776 4.776 4.563 0.213 RESID 340 (L): CA 52.754 52.754 54.669 -1.915 RESID 340 (L): CB 44.527 44.527 44.892 -0.365 RESID 340 (L): H 9.169 9.169 8.419 0.750 RESID 341 (L): N 122.293 122.293 127.678 -5.385 RESID 341 (L): HA 5.043 5.043 4.492 0.551 RESID 341 (L): CA 53.937 53.937 54.304 -0.367 RESID 341 (L): CB 43.440 43.440 44.205 -0.765 RESID 341 (L): H 9.002 9.002 8.711 0.291 RESID 342 (V): N 128.575 128.575 118.203 10.372 RESID 342 (V): HA 5.284 5.284 5.122 0.162 RESID 342 (V): CA 59.533 59.533 59.279 0.254 RESID 342 (V): CB 33.631 33.631 34.976 -1.345 RESID 342 (V): H 9.443 9.443 8.625 0.818 RESID 343 (S): N 119.193 119.193 117.880 1.313 RESID 343 (S): HA 5.434 5.434 4.787 0.647 RESID 343 (S): CA 57.054 57.054 55.728 1.326 RESID 343 (S): CB 66.320 66.320 65.083 1.237 RESID 343 (S): H 9.365 9.365 8.825 0.540 RESID 344 (N): N 116.394 116.394 119.691 -3.297 RESID 344 (N): HA 4.331 4.331 4.431 -0.100 RESID 344 (N): CA 54.458 54.458 54.051 0.407 RESID 344 (N): CB 39.089 39.089 37.477 1.613 RESID 344 (N): H 8.072 8.072 8.698 -0.626 RESID 345 (L): N 111.879 111.879 117.130 -5.251 RESID 345 (L): HA 4.143 4.143 4.367 -0.224 RESID 345 (L): CA 53.770 53.770 53.922 -0.152 RESID 345 (L): CB 42.368 42.368 42.641 -0.273 RESID 345 (L): H 8.658 8.658 8.147 0.511 RESID 346 (N): N 115.665 115.665 116.343 -0.678 RESID 346 (N): HA 4.413 4.413 4.652 -0.239 RESID 346 (N): CA 52.409 52.409 53.051 -0.642 RESID 346 (N): CB 38.190 38.190 38.821 -0.631 RESID 346 (N): H 8.315 8.315 8.395 -0.080 RESID 347 (E): N 126.441 126.441 116.814 9.627 RESID 347 (E): HA 3.837 3.837 3.954 -0.117 RESID 347 (E): CA 58.990 58.990 57.991 0.999 RESID 347 (E): CB 29.510 29.510 28.349 1.161 RESID 347 (E): H 9.104 9.104 8.327 0.777 RESID 348 (E): N 114.766 114.766 114.956 -0.190 RESID 348 (E): HA 4.130 4.130 4.432 -0.302 RESID 348 (E): CA 57.573 57.573 56.755 0.818 RESID 348 (E): CB 30.426 30.426 30.987 -0.561 RESID 348 (E): H 7.785 7.785 8.611 -0.826 RESID 349 (M): N 112.793 112.793 114.162 -1.369 RESID 349 (M): HA 4.384 4.384 4.540 -0.156 RESID 349 (M): CA 54.717 54.717 56.057 -1.340 RESID 349 (M): CB 34.761 34.761 35.035 -0.274 RESID 349 (M): H 6.924 6.924 8.132 -1.208 RESID 350 (V): N 116.816 116.816 123.575 -6.759 RESID 350 (V): HA 3.835 3.835 4.047 -0.212 RESID 350 (V): CA 64.331 64.331 63.194 1.137 RESID 350 (V): CB 31.894 31.894 29.095 2.799 RESID 350 (V): H 7.763 7.763 7.770 -0.007 RESID 351 (T): N 112.273 112.273 118.461 -6.188 RESID 351 (T): HA 4.876 4.876 4.415 0.461 RESID 351 (T): CA 58.264 58.264 63.389 -5.125 RESID 351 (T): H 7.292 7.292 8.072 -0.780 RESID 352 (P): HA 4.189 4.189 4.614 -0.425 RESID 352 (P): CA 66.940 66.940 62.372 4.568 RESID 353 (Q): N 114.210 114.210 119.476 -5.266 RESID 353 (Q): HA 4.033 4.033 3.973 0.060 RESID 353 (Q): CA 59.273 59.273 58.970 0.303 RESID 353 (Q): CB 27.519 27.519 27.633 -0.114 RESID 353 (Q): H 8.345 8.345 9.008 -0.663 RESID 354 (S): N 115.284 115.284 115.351 -0.067 RESID 354 (S): HA 4.414 4.414 4.167 0.247 RESID 354 (S): CA 60.544 60.544 61.341 -0.797 RESID 354 (S): CB 63.176 63.176 62.772 0.404 RESID 354 (S): H 8.188 8.188 8.479 -0.291 RESID 355 (L): N 120.373 120.373 120.564 -0.191 RESID 355 (L): HA 4.199 4.199 4.152 0.047 RESID 355 (L): CA 57.690 57.690 58.071 -0.381 RESID 355 (L): CB 41.912 41.912 41.202 0.710 RESID 355 (L): H 7.207 7.207 7.613 -0.406 RESID 356 (F): N 119.330 119.330 118.500 0.830 RESID 356 (F): HA 3.654 3.654 4.085 -0.431 RESID 356 (F): CA 61.539 61.539 62.621 -1.082 RESID 356 (F): CB 38.299 38.299 38.526 -0.228 RESID 356 (F): H 8.386 8.386 7.665 0.721 RESID 357 (T): N 114.690 114.690 114.968 -0.278 RESID 357 (T): HA 3.460 3.460 3.841 -0.381 RESID 357 (T): CA 66.041 66.041 65.683 0.358 RESID 357 (T): CB 68.582 68.582 68.654 -0.072 RESID 357 (T): H 8.409 8.409 8.738 -0.329 RESID 358 (L): N 118.626 118.626 123.531 -4.905 RESID 358 (L): HA 3.920 3.920 3.916 0.004 RESID 358 (L): CA 58.493 58.493 58.307 0.186 RESID 358 (L): CB 42.853 42.853 41.429 1.424 RESID 358 (L): H 7.857 7.857 7.875 -0.018 RESID 359 (F): N 113.525 113.525 113.252 0.273 RESID 359 (F): HA 3.808 3.808 4.331 -0.523 RESID 359 (F): CA 61.696 61.696 60.194 1.502 RESID 359 (F): CB 37.617 37.617 38.391 -0.774 RESID 359 (F): H 8.560 8.560 8.056 0.504 RESID 360 (G): N 107.015 107.015 106.837 0.178 RESID 360 (G): CA 45.118 45.118 45.579 -0.461 RESID 360 (G): H 7.369 7.369 7.978 -0.609 RESID 361 (V): N 117.398 117.398 120.196 -2.798 RESID 361 (V): HA 3.130 3.130 4.263 -1.133 RESID 361 (V): CA 65.171 65.171 64.026 1.145 RESID 361 (V): CB 32.535 32.535 32.777 -0.242 RESID 361 (V): H 6.841 6.841 7.710 -0.869 RESID 362 (Y): N 111.888 111.888 118.820 -6.932 RESID 362 (Y): HA 4.292 4.292 4.615 -0.323 RESID 362 (Y): CA 59.403 59.403 59.638 -0.235 RESID 362 (Y): CB 40.764 40.764 38.062 2.702 RESID 362 (Y): H 7.156 7.156 8.242 -1.086 RESID 363 (G): N 103.160 103.160 103.971 -0.811 RESID 363 (G): CA 43.894 43.894 44.119 -0.225 RESID 363 (G): H 7.473 7.473 7.300 0.173 RESID 364 (D): N 116.898 116.898 118.465 -1.567 RESID 364 (D): HA 4.384 4.384 4.139 0.245 RESID 364 (D): CA 52.647 52.647 53.495 -0.848 RESID 364 (D): H 8.083 8.083 7.573 0.510 RESID 366 (Q): N 125.155 125.155 124.315 0.840 RESID 366 (Q): HA 4.317 4.317 4.418 -0.101 RESID 366 (Q): CA 56.211 56.211 57.581 -1.370 RESID 366 (Q): CB 29.211 29.211 30.720 -1.509 RESID 366 (Q): H 9.638 9.638 9.027 0.611 RESID 367 (R): N 112.164 112.164 114.198 -2.034 RESID 367 (R): HA 5.321 5.321 4.559 0.762 RESID 367 (R): CA 55.519 55.519 55.473 0.046 RESID 367 (R): CB 35.695 35.695 34.862 0.833 RESID 367 (R): H 7.426 7.426 7.916 -0.490 RESID 368 (V): N 119.377 119.377 117.244 2.133 RESID 368 (V): HA 4.888 4.888 4.574 0.314 RESID 368 (V): CA 60.991 60.991 60.855 0.136 RESID 368 (V): CB 37.192 37.192 36.165 1.027 RESID 368 (V): H 8.564 8.564 8.678 -0.114 RESID 369 (K): N 126.587 126.587 121.414 5.173 RESID 369 (K): HA 5.035 5.035 4.912 0.123 RESID 369 (K): CA 54.619 54.619 55.614 -0.995 RESID 369 (K): H 9.065 9.065 8.812 0.253 RESID 370 (I): N 128.806 128.806 122.123 6.683 RESID 370 (I): HA 4.065 4.065 4.282 -0.217 RESID 370 (I): CA 62.798 62.798 60.047 2.751 RESID 370 (I): CB 37.505 37.505 41.334 -3.829 RESID 370 (I): H 8.832 8.832 8.629 0.203 RESID 371 (L): N 127.476 127.476 123.461 4.015 RESID 371 (L): HA 3.937 3.937 4.741 -0.804 RESID 371 (L): CA 55.179 55.179 54.024 1.155 RESID 371 (L): H 8.020 8.020 8.893 -0.873 RESID 376 (D): N 113.413 113.413 119.694 -6.281 RESID 376 (D): HA 4.406 4.406 4.475 -0.069 RESID 376 (D): CA 52.543 52.543 55.286 -2.743 RESID 376 (D): CB 41.506 41.506 40.352 1.154 RESID 376 (D): H 7.764 7.764 8.509 -0.745 RESID 377 (S): N 114.345 114.345 119.004 -4.659 RESID 377 (S): HA 5.792 5.792 4.987 0.805 RESID 377 (S): CA 57.539 57.539 57.791 -0.252 RESID 377 (S): CB 68.010 68.010 67.779 0.231 RESID 377 (S): H 8.378 8.378 8.602 -0.224 RESID 378 (A): N 120.230 120.230 121.852 -1.622 RESID 378 (A): HA 5.170 5.170 4.670 0.500 RESID 378 (A): CA 50.108 50.108 51.410 -1.302 RESID 378 (A): CB 24.307 24.307 21.848 2.459 RESID 378 (A): H 9.189 9.189 8.879 0.310 RESID 379 (L): N 118.025 118.025 119.168 -1.143 RESID 379 (L): HA 5.450 5.450 5.024 0.426 RESID 379 (L): CA 52.336 52.336 54.264 -1.928 RESID 379 (L): CB 44.445 44.445 46.912 -2.467 RESID 379 (L): H 8.859 8.859 8.507 0.352 RESID 380 (I): N 119.985 119.985 123.147 -3.162 RESID 380 (I): HA 4.520 4.520 4.398 0.122 RESID 380 (I): CA 59.377 59.377 59.239 0.139 RESID 380 (I): CB 40.730 40.730 42.378 -1.648 RESID 380 (I): H 8.842 8.842 8.608 0.234 RESID 381 (Q): N 126.746 126.746 121.244 5.502 RESID 381 (Q): HA 4.956 4.956 4.715 0.241 RESID 381 (Q): CA 54.377 54.377 54.505 -0.128 RESID 381 (Q): CB 31.211 31.211 31.618 -0.407 RESID 381 (Q): H 8.647 8.647 8.739 -0.092 RESID 382 (M): N 124.864 124.864 120.895 3.969 RESID 382 (M): HA 5.228 5.228 4.719 0.509 RESID 382 (M): CA 53.089 53.089 53.158 -0.069 RESID 382 (M): CB 32.829 32.829 36.397 -3.568 RESID 382 (M): H 8.870 8.870 8.603 0.267 RESID 383 (A): N 118.520 118.520 121.562 -3.042 RESID 383 (A): HA 4.004 4.004 4.157 -0.153 RESID 383 (A): CA 55.041 55.041 52.081 2.960 RESID 383 (A): CB 19.855 19.855 18.963 0.892 RESID 383 (A): H 7.535 7.535 8.556 -1.021 RESID 384 (D): N 107.044 107.044 115.526 -8.482 RESID 384 (D): HA 4.441 4.441 4.251 0.190 RESID 384 (D): CA 52.858 52.858 54.751 -1.893 RESID 384 (D): CB 42.160 42.160 40.053 2.107 RESID 384 (D): H 7.049 7.049 8.151 -1.102 RESID 385 (G): N 104.559 104.559 105.694 -1.135 RESID 385 (G): CA 45.869 45.869 45.648 0.221 RESID 385 (G): H 8.707 8.707 8.073 0.634 RESID 386 (N): N 121.978 121.978 114.893 7.085 RESID 386 (N): HA 4.459 4.459 4.888 -0.429 RESID 386 (N): CA 55.920 55.920 53.150 2.770 RESID 386 (N): CB 38.034 38.034 39.526 -1.492 RESID 386 (N): H 8.443 8.443 7.988 0.455 RESID 387 (Q): N 119.918 119.918 118.132 1.786 RESID 387 (Q): HA 3.860 3.860 4.443 -0.583 RESID 387 (Q): CA 59.168 59.168 58.117 1.051 RESID 387 (Q): H 8.608 8.608 8.399 0.209 RESID 388 (S): N 111.772 111.772 117.528 -5.756 RESID 388 (S): HA 4.063 4.063 4.106 -0.043 RESID 388 (S): CA 61.598 61.598 61.394 0.204 RESID 388 (S): CB 61.327 61.327 62.639 -1.312 RESID 388 (S): H 7.687 7.687 8.614 -0.927 RESID 389 (Q): N 119.765 119.765 121.440 -1.675 RESID 389 (Q): HA 3.757 3.757 4.215 -0.458 RESID 389 (Q): CA 59.390 59.390 58.499 0.891 RESID 389 (Q): CB 28.239 28.239 27.613 0.626 RESID 389 (Q): H 7.313 7.313 8.920 -1.607 RESID 390 (L): N 119.151 119.151 121.688 -2.537 RESID 390 (L): HA 3.809 3.809 4.151 -0.342 RESID 390 (L): CA 58.206 58.206 57.652 0.554 RESID 390 (L): CB 42.739 42.739 41.070 1.669 RESID 390 (L): H 7.873 7.873 8.081 -0.208 RESID 391 (A): N 117.955 117.955 121.790 -3.835 RESID 391 (A): HA 3.488 3.488 4.176 -0.688 RESID 391 (A): CA 55.101 55.101 55.369 -0.268 RESID 391 (A): CB 18.596 18.596 18.458 0.138 RESID 391 (A): H 8.126 8.126 8.463 -0.337 RESID 392 (M): N 115.175 115.175 119.405 -4.230 RESID 392 (M): HA 3.607 3.607 4.153 -0.546 RESID 392 (M): CA 60.013 60.013 58.231 1.782 RESID 392 (M): CB 33.087 33.087 31.999 1.088 RESID 392 (M): H 8.004 8.004 8.358 -0.354 RESID 393 (N): N 114.643 114.643 116.733 -2.090 RESID 393 (N): HA 4.147 4.147 4.455 -0.308 RESID 393 (N): CA 55.844 55.844 56.144 -0.300 RESID 393 (N): CB 38.108 38.108 38.736 -0.628 RESID 393 (N): H 8.059 8.059 8.218 -0.159 RESID 394 (H): N 113.378 113.378 116.835 -3.457 RESID 394 (H): HA 4.569 4.569 4.525 0.044 RESID 394 (H): CA 57.436 57.436 58.477 -1.040 RESID 394 (H): CB 31.380 31.380 30.663 0.717 RESID 394 (H): H 7.410 7.410 8.191 -0.781 RESID 395 (L): N 113.636 113.636 117.005 -3.369 RESID 395 (L): HA 4.311 4.311 4.330 -0.020 RESID 395 (L): CA 54.959 54.959 54.962 -0.003 RESID 395 (L): CB 42.445 42.445 42.340 0.105 RESID 395 (L): H 7.928 7.928 8.081 -0.153 RESID 396 (N): N 114.468 114.468 119.668 -5.200 RESID 396 (N): HA 4.192 4.192 4.714 -0.522 RESID 396 (N): CA 56.494 56.494 54.650 1.844 RESID 396 (N): CB 39.606 39.606 39.130 0.476 RESID 396 (N): H 7.337 7.337 7.994 -0.657 RESID 397 (G): N 113.631 113.631 105.296 8.335 RESID 397 (G): CA 45.912 45.912 45.263 0.649 RESID 397 (G): H 8.691 8.691 7.605 1.086 RESID 398 (Q): N 116.743 116.743 119.061 -2.318 RESID 398 (Q): HA 4.304 4.304 4.289 0.015 RESID 398 (Q): CA 53.727 53.727 54.900 -1.173 RESID 398 (Q): CB 27.520 27.520 29.921 -2.401 RESID 398 (Q): H 7.289 7.289 7.984 -0.695 RESID 399 (K): N 118.871 118.871 119.644 -0.773 RESID 399 (K): HA 4.893 4.893 4.294 0.599 RESID 399 (K): CA 55.338 55.338 57.095 -1.757 RESID 399 (K): CB 34.045 34.045 31.349 2.696 RESID 399 (K): H 8.548 8.548 8.131 0.417 RESID 400 (M): N 121.680 121.680 114.457 7.223 RESID 400 (M): HA 4.283 4.283 4.430 -0.147 RESID 400 (M): CA 54.234 54.234 55.954 -1.720 RESID 400 (M): CB 34.079 34.079 31.743 2.336 RESID 400 (M): H 8.832 8.832 8.435 0.397 RESID 401 (Y): N 129.838 129.838 116.790 13.048 RESID 401 (Y): HA 4.367 4.367 4.614 -0.247 RESID 401 (Y): CA 58.517 58.517 59.056 -0.539 RESID 401 (Y): CB 36.199 36.199 40.401 -4.202 RESID 401 (Y): H 10.355 10.355 8.158 2.197 RESID 402 (G): N 102.206 102.206 106.258 -4.052 RESID 402 (G): CA 45.793 45.793 45.042 0.751 RESID 402 (G): H 9.111 9.111 8.257 0.854 RESID 403 (K): N 119.554 119.554 117.495 2.059 RESID 403 (K): HA 4.534 4.534 4.596 -0.062 RESID 403 (K): CA 53.944 53.944 54.979 -1.035 RESID 403 (K): CB 35.262 35.262 34.717 0.545 RESID 403 (K): H 7.511 7.511 7.586 -0.075 RESID 404 (I): N 120.369 120.369 122.132 -1.763 RESID 404 (I): HA 4.028 4.028 3.983 0.045 RESID 404 (I): CA 60.763 60.763 61.094 -0.331 RESID 404 (I): CB 36.887 36.887 37.263 -0.376 RESID 404 (I): H 8.337 8.337 8.910 -0.573 RESID 405 (I): N 125.586 125.586 119.859 5.727 RESID 405 (I): CB 39.713 39.713 36.731 2.982 RESID 405 (I): H 8.724 8.724 7.487 1.237 RESID 406 (R): N 121.668 121.668 123.883 -2.215 RESID 406 (R): HA 5.055 5.055 4.509 0.546 RESID 406 (R): CA 53.736 53.736 56.304 -2.568 RESID 406 (R): CB 31.596 31.596 31.194 0.402 RESID 406 (R): H 8.154 8.154 7.909 0.245 RESID 407 (V): N 124.189 124.189 124.506 -0.317 RESID 407 (V): HA 4.992 4.992 4.928 0.064 RESID 407 (V): CA 61.249 61.249 61.067 0.182 RESID 407 (V): CB 34.454 34.454 36.302 -1.848 RESID 407 (V): H 8.915 8.915 8.094 0.821 RESID 408 (T): N 117.424 117.424 115.704 1.720 RESID 408 (T): HA 4.719 4.719 4.561 0.158 RESID 408 (T): CA 59.339 59.339 60.480 -1.141 RESID 408 (T): CB 71.919 71.919 71.926 -0.007 RESID 408 (T): H 8.883 8.883 8.852 0.031 RESID 409 (L): N 120.939 120.939 122.448 -1.509 RESID 409 (L): HA 4.427 4.427 4.540 -0.113 RESID 409 (L): CA 55.004 55.004 53.642 1.362 RESID 409 (L): CB 42.524 42.524 42.222 0.302 RESID 409 (L): H 8.268 8.268 8.463 -0.195 RESID 410 (S): N 118.432 118.432 121.297 -2.865 RESID 410 (S): HA 4.305 4.305 4.392 -0.087 RESID 410 (S): CA 57.162 57.162 58.736 -1.574 RESID 410 (S): CB 64.100 64.100 63.758 0.342 RESID 410 (S): H 8.428 8.428 8.631 -0.203 RESID 414 (T): N 108.862 108.862 112.300 -3.438 RESID 414 (T): HA 4.136 4.136 4.133 0.003 RESID 414 (T): CA 59.816 59.816 62.300 -2.485 RESID 414 (T): CB 70.800 70.800 69.572 1.228 RESID 414 (T): H 7.507 7.507 7.875 -0.368 RESID 415 (V): N 121.621 121.621 118.684 2.937 RESID 415 (V): HA 3.822 3.822 4.266 -0.444 RESID 415 (V): CA 61.506 61.506 60.334 1.172 RESID 415 (V): CB 32.010 32.010 34.818 -2.808 RESID 415 (V): H 8.146 8.146 7.932 0.214 RESID 416 (Q): N 125.218 125.218 118.473 6.745 RESID 416 (Q): HA 4.094 4.094 4.350 -0.256 RESID 416 (Q): CA 55.773 55.773 56.084 -0.311 RESID 416 (Q): CB 29.525 29.525 28.792 0.733 RESID 416 (Q): H 8.330 8.330 8.374 -0.044 RESID 417 (L): N 123.766 123.766 120.483 3.283 RESID 417 (L): HA 4.438 4.438 4.151 0.287 RESID 417 (L): CA 52.059 52.059 55.046 -2.987 RESID 417 (L): CB 40.725 40.725 39.525 1.200 RESID 417 (L): H 8.331 8.331 8.230 0.101 RESID 418 (P): HA 4.320 4.320 4.328 -0.008 RESID 418 (P): CA 62.898 62.898 63.722 -0.825 RESID 418 (P): CB 31.775 31.775 32.130 -0.355 RESID 419 (R): N 120.079 120.079 119.675 0.404 RESID 419 (R): HA 4.143 4.143 4.325 -0.182 RESID 419 (R): CA 56.001 56.001 55.029 0.972 RESID 419 (R): CB 30.528 30.528 30.666 -0.138 RESID 419 (R): H 8.312 8.312 7.878 0.434 RESID 420 (E): N 120.304 120.304 119.247 1.057 RESID 420 (E): HA 4.044 4.044 4.133 -0.089 RESID 420 (E): CA 57.510 57.510 58.391 -0.881 RESID 420 (E): CB 29.326 29.326 29.313 0.013 RESID 420 (E): H 8.373 8.373 8.677 -0.304 RESID 421 (G): N 110.113 110.113 105.203 4.910 RESID 421 (G): CA 45.492 45.492 44.739 0.753 RESID 421 (G): H 8.435 8.435 8.060 0.375 RESID 422 (L): N 120.215 120.215 119.894 0.321 RESID 422 (L): HA 4.328 4.328 5.122 -0.794 RESID 422 (L): CA 54.684 54.684 53.972 0.712 RESID 422 (L): CB 42.529 42.529 42.326 0.203 RESID 422 (L): H 7.790 7.790 7.939 -0.149 RESID 423 (D): N 119.671 119.671 118.900 0.771 RESID 423 (D): HA 4.522 4.522 4.333 0.189 RESID 423 (D): CA 53.814 53.814 55.629 -1.815 RESID 423 (D): CB 41.016 41.016 40.455 0.562 RESID 423 (D): H 8.245 8.245 8.574 -0.329 RESID 424 (D): N 120.793 120.793 115.143 5.650 RESID 424 (D): HA 4.445 4.445 4.358 0.087 RESID 424 (D): CA 54.392 54.392 55.323 -0.931 RESID 424 (D): CB 40.887 40.887 40.337 0.550 RESID 424 (D): H 8.216 8.216 8.664 -0.448 RESID 425 (Q): N 117.191 117.191 116.813 0.378 RESID 425 (Q): HA 4.105 4.105 4.570 -0.465 RESID 425 (Q): CA 56.115 56.115 56.463 -0.348 RESID 425 (Q): CB 27.199 27.199 31.506 -4.307 RESID 425 (Q): H 8.380 8.380 8.169 0.211 RESID 426 (G): N 106.974 106.974 108.655 -1.681 RESID 426 (G): CA 45.359 45.359 45.592 -0.233 RESID 426 (G): H 8.240 8.240 8.341 -0.101 RESID 427 (L): N 119.079 119.079 120.687 -1.608 RESID 427 (L): HA 4.296 4.296 4.449 -0.153 RESID 427 (L): CA 55.145 55.145 55.638 -0.493 RESID 427 (L): CB 42.185 42.185 40.267 1.918 RESID 427 (L): H 7.842 7.842 8.151 -0.309 RESID 428 (T): N 114.326 114.326 108.903 5.423 RESID 428 (T): HA 5.180 5.180 4.628 0.552 RESID 428 (T): CA 60.733 60.733 60.597 0.136 RESID 428 (T): CB 69.920 69.920 71.211 -1.291 RESID 428 (T): H 8.031 8.031 7.442 0.589 RESID 429 (K): N 122.898 122.898 119.749 3.149 RESID 429 (K): HA 4.257 4.257 4.981 -0.724 RESID 429 (K): CA 54.434 54.434 55.911 -1.477 RESID 429 (K): CB 36.499 36.499 37.516 -1.017 RESID 429 (K): H 8.787 8.787 8.903 -0.116 RESID 430 (D): N 123.273 123.273 121.124 2.149 RESID 430 (D): HA 4.745 4.745 5.009 -0.264 RESID 430 (D): CA 53.195 53.195 52.681 0.514 RESID 430 (D): CB 43.175 43.175 40.968 2.207 RESID 430 (D): H 8.327 8.327 9.028 -0.701 RESID 431 (F): N 123.916 123.916 118.640 5.276 RESID 431 (F): HA 4.518 4.518 4.430 0.088 RESID 431 (F): CA 57.200 57.200 56.381 0.819 RESID 431 (F): CB 40.944 40.944 37.728 3.216 RESID 431 (F): H 8.723 8.723 8.650 0.073 RESID 432 (G): N 108.085 108.085 107.972 0.113 RESID 432 (G): CA 47.309 47.309 45.981 1.328 RESID 432 (G): H 8.741 8.741 8.118 0.623 RESID 433 (N): N 117.492 117.492 117.595 -0.103 RESID 433 (N): HA 4.772 4.772 4.903 -0.131 RESID 433 (N): CA 53.187 53.187 52.651 0.536 RESID 433 (N): CB 38.024 38.024 40.078 -2.054 RESID 433 (N): H 8.907 8.907 7.727 1.180 RESID 434 (S): N 113.570 113.570 117.693 -4.123 RESID 434 (S): HA 4.336 4.336 4.646 -0.310 RESID 434 (S): CA 56.275 56.275 57.801 -1.526 RESID 434 (S): CB 63.723 63.723 63.835 -0.112 RESID 434 (S): H 7.217 7.217 8.006 -0.789 RESID 435 (P): HA 4.505 4.505 4.445 0.060 RESID 435 (P): CA 63.360 63.360 63.583 -0.223 RESID 436 (L): N 116.190 116.190 114.656 1.534 RESID 436 (L): HA 4.223 4.223 5.111 -0.888 RESID 436 (L): CA 54.521 54.521 54.538 -0.016 RESID 436 (L): CB 41.964 41.964 40.651 1.313 RESID 436 (L): H 8.180 8.180 8.051 0.129 RESID 437 (H): N 120.084 120.084 115.310 4.774 RESID 437 (H): HA 4.408 4.408 5.119 -0.711 RESID 437 (H): CA 56.135 56.135 55.458 0.677 RESID 437 (H): CB 31.500 31.500 33.061 -1.561 RESID 437 (H): H 7.079 7.079 7.181 -0.102 RESID 438 (R): N 123.100 123.100 119.032 4.068 RESID 438 (R): H 9.419 9.419 8.715 0.704 RESID 439 (F): N 118.182 118.182 123.639 -5.457 RESID 439 (F): HA 4.327 4.327 4.561 -0.234 RESID 439 (F): CA 58.654 58.654 58.929 -0.275 RESID 439 (F): CB 37.270 37.270 40.720 -3.450 RESID 439 (F): H 9.546 9.546 8.206 1.340 RESID 443 (G): N 108.659 108.659 108.263 0.396 RESID 443 (G): CA 44.948 44.948 45.096 -0.147 RESID 443 (G): H 8.487 8.487 8.232 0.255 RESID 449 (N): N 117.354 117.354 116.368 0.986 RESID 449 (N): H 7.701 7.701 8.388 -0.687 RESID 450 (I): N 119.490 119.490 111.336 8.154 RESID 450 (I): HA 3.925 3.925 3.845 0.080 RESID 450 (I): CA 60.361 60.361 62.948 -2.587 RESID 450 (I): CB 37.986 37.986 37.625 0.361 RESID 450 (I): H 7.248 7.248 8.056 -0.808 RESID 451 (F): N 124.548 124.548 119.065 5.483 RESID 451 (F): CB 40.010 40.010 41.637 -1.627 RESID 451 (F): H 7.718 7.718 8.147 -0.429 RESID 453 (P): HA 1.450 1.450 2.402 -0.952 RESID 453 (P): CA 62.380 62.380 61.635 0.745 RESID 454 (S): N 116.618 116.618 117.101 -0.483 RESID 454 (S): HA 4.415 4.415 4.538 -0.123 RESID 454 (S): CA 55.657 55.657 57.512 -1.855 RESID 454 (S): CB 65.778 65.778 65.743 0.035 RESID 454 (S): H 6.517 6.517 7.568 -1.051 RESID 455 (A): N 119.555 119.555 123.083 -3.528 RESID 455 (A): HA 4.016 4.016 4.432 -0.416 RESID 455 (A): CA 53.527 53.527 53.457 0.070 RESID 455 (A): CB 18.032 18.032 19.438 -1.406 RESID 455 (A): H 8.333 8.333 8.677 -0.344 RESID 456 (T): N 111.646 111.646 114.111 -2.465 RESID 456 (T): HA 4.432 4.432 4.977 -0.545 RESID 456 (T): CA 62.792 62.792 61.861 0.931 RESID 456 (T): CB 68.470 68.470 71.158 -2.688 RESID 456 (T): H 8.004 8.004 7.535 0.469 RESID 457 (L): N 126.262 126.262 123.999 2.263 RESID 457 (L): HA 4.840 4.840 4.650 0.190 RESID 457 (L): CA 52.152 52.152 54.321 -2.169 RESID 457 (L): CB 44.472 44.472 43.007 1.465 RESID 457 (L): H 9.281 9.281 9.321 -0.040 RESID 458 (H): N 120.612 120.612 125.200 -4.588 RESID 458 (H): HA 4.827 4.827 4.723 0.104 RESID 458 (H): CA 55.127 55.127 56.746 -1.619 RESID 458 (H): CB 33.200 33.200 32.437 0.763 RESID 458 (H): H 8.883 8.883 9.176 -0.293 RESID 459 (L): N 128.382 128.382 121.057 7.325 RESID 459 (L): HA 5.262 5.262 5.065 0.197 RESID 459 (L): CA 53.173 53.173 53.141 0.033 RESID 459 (L): CB 43.880 43.880 45.358 -1.478 RESID 459 (L): H 9.093 9.093 8.437 0.656 RESID 460 (S): N 112.154 112.154 115.476 -3.322 RESID 460 (S): HA 5.261 5.261 4.789 0.472 RESID 460 (S): CA 57.334 57.334 57.514 -0.180 RESID 460 (S): CB 65.964 65.964 63.569 2.394 RESID 460 (S): H 8.927 8.927 8.886 0.041 RESID 461 (N): N 116.860 116.860 123.246 -6.386 RESID 461 (N): HA 4.381 4.381 4.852 -0.471 RESID 461 (N): CA 53.424 53.424 53.655 -0.231 RESID 461 (N): CB 38.181 38.181 38.431 -0.250 RESID 461 (N): H 8.408 8.408 8.538 -0.130 RESID 462 (I): N 117.706 117.706 122.581 -4.875 RESID 462 (I): HA 4.340 4.340 4.636 -0.296 RESID 462 (I): CA 58.677 58.677 57.389 1.288 RESID 462 (I): CB 38.264 38.264 39.432 -1.168 RESID 462 (I): H 7.856 7.856 8.062 -0.206 RESID 464 (P): HA 4.228 4.228 4.446 -0.218 RESID 464 (P): CA 64.305 64.305 64.454 -0.149 RESID 464 (P): CB 31.721 31.721 32.009 -0.288 RESID 465 (S): N 108.155 108.155 114.025 -5.870 RESID 465 (S): HA 4.122 4.122 4.396 -0.274 RESID 465 (S): CA 58.395 58.395 58.527 -0.132 RESID 465 (S): CB 62.901 62.901 63.760 -0.859 RESID 465 (S): H 7.342 7.342 7.997 -0.655 RESID 466 (V): N 122.606 122.606 119.691 2.915 RESID 466 (V): HA 4.004 4.004 4.101 -0.097 RESID 466 (V): CA 62.816 62.816 61.648 1.168 RESID 466 (V): CB 32.613 32.613 33.979 -1.366 RESID 466 (V): H 7.291 7.291 7.144 0.147 RESID 467 (A): N 128.651 128.651 128.788 -0.137 RESID 467 (A): HA 4.765 4.765 4.700 0.065 RESID 467 (A): CA 49.998 49.998 51.316 -1.318 RESID 467 (A): CB 21.435 21.435 21.037 0.398 RESID 467 (A): H 8.832 8.832 7.932 0.900 RESID 468 (E): N 121.861 121.861 119.498 2.363 RESID 468 (E): HA 2.942 2.942 3.813 -0.871 RESID 468 (E): CA 59.835 59.835 59.383 0.452 RESID 468 (E): CB 28.137 28.137 29.177 -1.040 RESID 468 (E): H 9.085 9.085 8.920 0.165 RESID 469 (E): N 115.238 115.238 116.204 -0.966 RESID 469 (E): HA 3.636 3.636 4.130 -0.494 RESID 469 (E): CA 59.975 59.975 58.202 1.773 RESID 469 (E): CB 28.975 28.975 28.987 -0.012 RESID 469 (E): H 9.127 9.127 8.586 0.541 RESID 470 (D): N 116.539 116.539 117.722 -1.183 RESID 470 (D): HA 4.279 4.279 4.798 -0.519 RESID 470 (D): CA 57.178 57.178 55.284 1.894 RESID 470 (D): CB 41.111 41.111 44.315 -3.204 RESID 470 (D): H 6.845 6.845 7.786 -0.941 RESID 471 (L): N 118.706 118.706 122.443 -3.737 RESID 471 (L): HA 3.995 3.995 3.892 0.103 RESID 471 (L): CA 57.592 57.592 58.365 -0.773 RESID 471 (L): H 7.174 7.174 8.663 -1.489 RESID 472 (R): N 117.480 117.480 117.727 -0.247 RESID 472 (R): HA 3.602 3.602 4.469 -0.867 RESID 472 (R): CA 61.081 61.081 59.442 1.639 RESID 472 (R): CB 29.813 29.813 28.739 1.074 RESID 472 (R): H 8.427 8.427 8.280 0.147 RESID 473 (T): N 114.788 114.788 116.200 -1.412 RESID 473 (T): HA 3.762 3.762 4.045 -0.283 RESID 473 (T): CA 66.512 66.512 65.472 1.040 RESID 473 (T): CB 68.939 68.939 68.496 0.443 RESID 473 (T): H 7.781 7.781 7.533 0.248 RESID 474 (L): N 120.563 120.563 121.199 -0.636 RESID 474 (L): HA 3.768 3.768 3.997 -0.229 RESID 474 (L): CA 58.275 58.275 58.294 -0.019 RESID 474 (L): CB 42.664 42.664 41.425 1.239 RESID 474 (L): H 7.467 7.467 7.733 -0.266 RESID 475 (F): N 114.134 114.134 118.681 -4.547 RESID 475 (F): HA 3.770 3.770 4.391 -0.621 RESID 475 (F): CA 61.618 61.618 59.580 2.038 RESID 475 (F): CB 38.122 38.122 38.026 0.096 RESID 475 (F): H 7.983 7.983 8.825 -0.842 RESID 476 (A): N 125.602 125.602 121.565 4.037 RESID 476 (A): HA 4.301 4.301 3.389 0.912 RESID 476 (A): CA 54.154 54.154 53.031 1.123 RESID 476 (A): CB 18.030 18.030 17.616 0.414 RESID 476 (A): H 8.591 8.591 7.790 0.801 RESID 477 (N): N 115.515 115.515 113.075 2.440 RESID 477 (N): HA 4.533 4.533 4.791 -0.258 RESID 477 (N): CA 54.536 54.536 52.885 1.651 RESID 477 (N): CB 37.899 37.899 39.962 -2.063 RESID 477 (N): H 7.942 7.942 7.741 0.201 RESID 478 (T): N 107.903 107.903 112.276 -4.373 RESID 478 (T): HA 4.315 4.315 4.354 -0.039 RESID 478 (T): CA 63.079 63.079 64.289 -1.210 RESID 478 (T): CB 71.023 71.023 69.774 1.249 RESID 478 (T): H 7.250 7.250 7.631 -0.381 RESID 479 (G): N 107.479 107.479 108.296 -0.817 RESID 479 (G): CA 44.851 44.851 44.951 -0.100 RESID 479 (G): H 7.945 7.945 7.770 0.175 RESID 480 (G): N 105.949 105.949 109.491 -3.542 RESID 480 (G): CA 43.583 43.583 44.102 -0.519 RESID 480 (G): H 6.830 6.830 7.623 -0.793 RESID 481 (T): N 115.776 115.776 113.147 2.629 RESID 481 (T): HA 4.343 4.343 4.903 -0.560 RESID 481 (T): CA 62.206 62.206 62.967 -0.761 RESID 481 (T): CB 70.754 70.754 68.877 1.877 RESID 481 (T): H 9.195 9.195 8.503 0.692 RESID 482 (V): N 124.673 124.673 121.404 3.269 RESID 482 (V): HA 4.118 4.118 4.260 -0.142 RESID 482 (V): CA 62.500 62.500 61.782 0.718 RESID 482 (V): CB 30.909 30.909 33.645 -2.736 RESID 482 (V): H 8.598 8.598 7.627 0.971 RESID 483 (K): N 127.687 127.687 119.537 8.150 RESID 483 (K): HA 4.153 4.153 3.885 0.268 RESID 483 (K): CA 55.958 55.958 57.149 -1.191 RESID 483 (K): CB 33.242 33.242 30.005 3.237 RESID 483 (K): H 9.126 9.126 7.960 1.166 RESID 484 (A): N 117.315 117.315 121.387 -4.072 RESID 484 (A): HA 4.422 4.422 4.122 0.300 RESID 484 (A): CA 52.026 52.026 52.909 -0.883 RESID 484 (A): CB 22.169 22.169 19.578 2.591 RESID 484 (A): H 7.659 7.659 7.546 0.113 RESID 485 (F): N 120.002 120.002 124.731 -4.729 RESID 485 (F): HA 4.735 4.735 5.588 -0.853 RESID 485 (F): CA 57.371 57.371 56.353 1.018 RESID 485 (F): CB 43.341 43.341 41.962 1.379 RESID 485 (F): H 8.343 8.343 8.408 -0.065 RESID 486 (K): N 126.958 126.958 128.170 -1.212 RESID 486 (K): HA 4.146 4.146 4.285 -0.139 RESID 486 (K): CA 56.021 56.021 54.080 1.941 RESID 486 (K): CB 36.627 36.627 35.502 1.125 RESID 486 (K): H 7.970 7.970 8.755 -0.785 RESID 487 (F): N 125.035 125.035 119.476 5.559 RESID 487 (F): HA 4.473 4.473 4.741 -0.268 RESID 487 (F): CA 59.255 59.255 54.762 4.493 RESID 487 (F): CB 40.457 40.457 40.673 -0.216 RESID 487 (F): H 8.775 8.775 7.218 1.557 RESID 492 (K): N 114.927 114.927 118.311 -3.384 RESID 492 (K): CB 32.956 32.956 31.898 1.058 RESID 492 (K): H 8.096 8.096 8.330 -0.234 RESID 493 (M): N 112.539 112.539 115.379 -2.840 RESID 493 (M): HA 5.230 5.230 4.803 0.427 RESID 493 (M): CA 53.413 53.413 54.382 -0.969 RESID 493 (M): CB 32.195 32.195 37.098 -4.903 RESID 493 (M): H 7.738 7.738 7.675 0.063 RESID 494 (A): N 119.907 119.907 120.202 -0.295 RESID 494 (A): CB 24.557 24.557 22.342 2.215 RESID 494 (A): H 8.758 8.758 8.550 0.208 RESID 495 (L): N 118.547 118.547 116.118 2.429 RESID 495 (L): HA 4.430 4.430 5.189 -0.759 RESID 495 (L): CA 55.205 55.205 53.840 1.365 RESID 495 (L): CB 45.542 45.542 45.565 -0.023 RESID 495 (L): H 8.263 8.263 8.374 -0.111 RESID 496 (L): N 120.496 120.496 119.528 0.968 RESID 496 (L): HA 5.089 5.089 5.456 -0.367 RESID 496 (L): CA 52.949 52.949 53.860 -0.911 RESID 496 (L): CB 45.607 45.607 46.100 -0.493 RESID 496 (L): H 8.391 8.391 8.994 -0.603 RESID 497 (Q): N 127.280 127.280 120.540 6.740 RESID 497 (Q): HA 5.087 5.087 5.026 0.061 RESID 497 (Q): CA 54.147 54.147 54.536 -0.389 RESID 497 (Q): CB 32.584 32.584 32.000 0.584 RESID 497 (Q): H 8.728 8.728 8.406 0.322 RESID 498 (M): N 124.717 124.717 123.263 1.454 RESID 498 (M): HA 5.665 5.665 4.567 1.098 RESID 498 (M): CA 52.930 52.930 54.449 -1.519 RESID 498 (M): CB 31.133 31.133 33.811 -2.678 RESID 498 (M): H 8.678 8.678 8.413 0.265 RESID 499 (A): N 118.759 118.759 122.582 -3.823 RESID 499 (A): HA 3.912 3.912 4.315 -0.403 RESID 499 (A): CA 55.801 55.801 53.490 2.311 RESID 499 (A): CB 19.594 19.594 19.664 -0.070 RESID 499 (A): H 8.139 8.139 8.785 -0.646 RESID 500 (T): N 99.768 99.768 108.771 -9.003 RESID 500 (T): HA 4.722 4.722 4.532 0.190 RESID 500 (T): CA 58.087 58.087 59.802 -1.715 RESID 500 (T): H 6.939 6.939 7.317 -0.378 RESID 501 (V): N 121.001 121.001 123.659 -2.658 RESID 501 (V): HA 3.372 3.372 4.023 -0.651 RESID 501 (V): CA 66.115 66.115 65.806 0.309 RESID 501 (V): CB 31.556 31.556 32.003 -0.447 RESID 501 (V): H 8.712 8.712 8.760 -0.048 RESID 502 (E): N 118.994 118.994 120.471 -1.477 RESID 502 (E): HA 3.891 3.891 4.167 -0.276 RESID 502 (E): CA 61.141 61.141 60.049 1.092 RESID 502 (E): CB 29.023 29.023 29.404 -0.381 RESID 502 (E): H 8.602 8.602 7.976 0.626 RESID 503 (E): N 118.481 118.481 119.195 -0.714 RESID 503 (E): HA 3.936 3.936 4.159 -0.223 RESID 503 (E): CA 58.747 58.747 59.074 -0.327 RESID 503 (E): CB 28.055 28.055 29.297 -1.242 RESID 503 (E): H 7.921 7.921 8.744 -0.823 RESID 504 (A): N 124.527 124.527 124.045 0.482 RESID 504 (A): HA 4.186 4.186 4.164 0.022 RESID 504 (A): CA 55.880 55.880 55.562 0.318 RESID 504 (A): CB 19.569 19.569 18.600 0.969 RESID 504 (A): H 7.828 7.828 8.306 -0.478 RESID 505 (I): N 117.570 117.570 119.806 -2.236 RESID 505 (I): HA 3.593 3.593 3.989 -0.396 RESID 505 (I): CA 66.680 66.680 65.144 1.536 RESID 505 (I): CB 38.715 38.715 38.120 0.595 RESID 505 (I): H 8.648 8.648 8.606 0.042 RESID 506 (Q): N 115.758 115.758 119.335 -3.577 RESID 506 (Q): HA 3.696 3.696 4.165 -0.469 RESID 506 (Q): CA 58.302 58.302 58.371 -0.069 RESID 506 (Q): CB 28.270 28.270 28.272 -0.002 RESID 506 (Q): H 7.389 7.389 8.346 -0.957 RESID 507 (A): N 117.991 117.991 123.567 -5.576 RESID 507 (A): HA 3.925 3.925 4.172 -0.247 RESID 507 (A): CA 55.336 55.336 55.444 -0.109 RESID 507 (A): CB 18.673 18.673 18.753 -0.080 RESID 507 (A): H 8.046 8.046 8.272 -0.226 RESID 508 (L): N 119.278 119.278 117.963 1.315 RESID 508 (L): HA 3.592 3.592 4.183 -0.591 RESID 508 (L): CA 60.597 60.597 57.680 2.917 RESID 508 (L): CB 42.028 42.028 40.635 1.393 RESID 508 (L): H 8.303 8.303 8.523 -0.220 RESID 509 (I): N 116.682 116.682 121.094 -4.412 RESID 509 (I): HA 3.397 3.397 3.720 -0.323 RESID 509 (I): CA 66.254 66.254 66.017 0.237 RESID 509 (I): CB 38.282 38.282 37.815 0.467 RESID 509 (I): H 7.923 7.923 8.237 -0.314 RESID 510 (D): N 116.726 116.726 119.958 -3.232 RESID 510 (D): HA 4.517 4.517 4.538 -0.021 RESID 510 (D): CA 57.409 57.409 56.851 0.558 RESID 510 (D): CB 41.673 41.673 41.481 0.192 RESID 510 (D): H 7.985 7.985 7.989 -0.004 RESID 511 (L): N 115.930 115.930 117.461 -1.531 RESID 511 (L): HA 4.516 4.516 4.742 -0.227 RESID 511 (L): CA 54.594 54.594 54.548 0.046 RESID 511 (L): CB 42.305 42.305 41.950 0.355 RESID 511 (L): H 8.486 8.486 8.103 0.383 RESID 512 (H): N 120.091 120.091 120.590 -0.499 RESID 512 (H): HA 4.333 4.333 4.185 0.148 RESID 512 (H): CA 60.213 60.213 59.869 0.344 RESID 512 (H): CB 30.717 30.717 30.048 0.669 RESID 512 (H): H 8.426 8.426 8.032 0.394 RESID 513 (N): N 123.067 123.067 114.575 8.492 RESID 513 (N): HA 4.058 4.058 4.577 -0.519 RESID 513 (N): CA 55.184 55.184 52.671 2.513 RESID 513 (N): CB 39.154 39.154 38.849 0.305 RESID 513 (N): H 8.513 8.513 8.269 0.244 RESID 514 (Y): N 122.626 122.626 121.384 1.242 RESID 514 (Y): HA 3.901 3.901 4.739 -0.838 RESID 514 (Y): CA 60.423 60.423 57.675 2.748 RESID 514 (Y): CB 40.096 40.096 38.867 1.230 RESID 514 (Y): H 8.179 8.179 8.084 0.095 RESID 515 (N): N 124.311 124.311 121.584 2.727 RESID 515 (N): HA 3.976 3.976 4.693 -0.717 RESID 515 (N): CA 53.133 53.133 53.156 -0.023 RESID 515 (N): CB 36.664 36.664 40.173 -3.510 RESID 515 (N): H 7.942 7.942 8.737 -0.795 RESID 516 (L): N 126.151 126.151 119.127 7.024 RESID 516 (L): HA 4.292 4.292 4.312 -0.020 RESID 516 (L): CA 54.941 54.941 55.627 -0.686 RESID 516 (L): CB 42.681 42.681 39.235 3.446 RESID 516 (L): H 8.227 8.227 8.435 -0.208 RESID 517 (G): N 106.864 106.864 105.364 1.500 RESID 517 (G): CA 44.123 44.123 43.954 0.169 RESID 517 (G): H 7.724 7.724 7.367 0.357 RESID 518 (E): N 116.706 116.706 119.071 -2.365 RESID 518 (E): HA 3.790 3.790 3.938 -0.148 RESID 518 (E): CA 57.430 57.430 58.312 -0.882 RESID 518 (E): CB 27.806 27.806 28.921 -1.115 RESID 518 (E): H 8.788 8.788 8.747 0.041 RESID 519 (N): N 112.693 112.693 113.844 -1.151 RESID 519 (N): HA 4.070 4.070 4.699 -0.629 RESID 519 (N): CA 54.406 54.406 51.998 2.408 RESID 519 (N): CB 37.807 37.807 38.656 -0.849 RESID 519 (N): H 8.747 8.747 7.638 1.109 RESID 520 (H): N 117.678 117.678 119.922 -2.244 RESID 520 (H): HA 4.512 4.512 4.064 0.448 RESID 520 (H): CA 55.764 55.764 57.662 -1.898 RESID 520 (H): CB 28.746 28.746 26.613 2.133 RESID 520 (H): H 7.777 7.777 7.508 0.269 RESID 521 (H): N 120.985 120.985 112.063 8.922 RESID 521 (H): HA 4.838 4.838 4.048 0.790 RESID 521 (H): CA 54.557 54.557 55.634 -1.077 RESID 521 (H): CB 28.853 28.853 27.661 1.192 RESID 521 (H): H 8.348 8.348 8.624 -0.276 RESID 522 (L): HA 4.215 4.215 4.087 0.128 RESID 522 (L): CA 55.175 55.175 57.584 -2.409 RESID 522 (L): CB 43.513 43.513 42.821 0.692 RESID 523 (R): N 125.142 125.142 110.486 14.656 RESID 523 (R): HA 5.185 5.185 4.383 0.802 RESID 523 (R): CA 54.569 54.569 55.022 -0.453 RESID 523 (R): CB 31.066 31.066 32.399 -1.333 RESID 523 (R): H 8.390 8.390 7.919 0.471 RESID 524 (V): N 126.763 126.763 119.175 7.588 RESID 524 (V): HA 4.959 4.959 5.119 -0.160 RESID 524 (V): CA 61.518 61.518 60.936 0.582 RESID 524 (V): CB 34.226 34.226 34.048 0.178 RESID 524 (V): H 10.635 10.635 8.296 2.339 RESID 525 (S): N 121.217 121.217 118.488 2.729 RESID 525 (S): HA 4.280 4.280 4.414 -0.134 RESID 525 (S): CA 56.945 56.945 56.280 0.665 RESID 525 (S): CB 65.588 65.588 65.160 0.428 RESID 525 (S): H 8.981 8.981 8.908 0.073 RESID 526 (F): N 118.805 118.805 120.593 -1.788 RESID 526 (F): HA 4.909 4.909 5.167 -0.258 RESID 526 (F): CA 58.345 58.345 59.072 -0.727 RESID 526 (F): CB 39.681 39.681 39.722 -0.041 RESID 526 (F): H 7.861 7.861 8.247 -0.386 RESID 527 (S): N 111.583 111.583 114.721 -3.138 RESID 527 (S): HA 4.308 4.308 4.693 -0.385 RESID 527 (S): CA 56.622 56.622 56.359 0.263 RESID 527 (S): CB 64.804 64.804 64.550 0.254 RESID 527 (S): H 8.308 8.308 8.528 -0.220 RESID 528 (K): N 125.762 125.762 121.985 3.777 RESID 528 (K): HA 3.935 3.935 4.343 -0.408 RESID 528 (K): CA 56.234 56.234 56.795 -0.561 RESID 528 (K): CB 32.598 32.598 32.426 0.172 RESID 528 (K): H 7.676 7.676 8.501 -0.825 RESID 529 (S): N 115.630 115.630 116.354 -0.724 RESID 529 (S): HA 4.356 4.356 4.485 -0.129 RESID 529 (S): CA 58.359 58.359 59.540 -1.181 RESID 529 (S): CB 64.509 64.509 63.834 0.675 RESID 529 (S): H 8.056 8.056 7.695 0.361 RESID 530 (T): N 113.182 113.182 111.387 1.795 RESID 530 (T): HA 4.338 4.338 4.740 -0.402 RESID 530 (T): CA 60.579 60.579 60.800 -0.221 RESID 530 (T): CB 70.753 70.753 70.855 -0.102 RESID 530 (T): H 7.895 7.895 8.175 -0.280 N HA C CA CB H RESID 333 (S): 3.711 -0.212 ----- -1.185 0.171 -0.290 RESID 334 (A): 2.710 -0.234 ----- 0.146 -0.689 0.088 RESID 335 (G): 2.088 ----- ----- 0.118 ----- 0.494 RESID 336 (G): -2.123 ----- ----- -0.149 ----- -1.134 RESID 337 (N): -0.319 -0.165 ----- 0.353 -2.055 -0.294 RESID 338 (T): -0.137 -0.016 ----- -0.722 1.388 0.476 RESID 339 (V): 9.393 ----- ----- ----- -3.570 1.152 RESID 340 (L): 5.474 0.213 ----- -1.915 -0.365 0.750 RESID 341 (L): -5.385 0.551 ----- -0.367 -0.765 0.291 RESID 342 (V): 10.372 0.162 ----- 0.254 -1.345 0.818 RESID 343 (S): 1.313 0.647 ----- 1.326 1.237 0.540 RESID 344 (N): -3.297 -0.100 ----- 0.407 1.613 -0.626 RESID 345 (L): -5.251 -0.224 ----- -0.152 -0.273 0.511 RESID 346 (N): -0.678 -0.239 ----- -0.642 -0.631 -0.080 RESID 347 (E): 9.627 -0.117 ----- 0.999 1.161 0.777 RESID 348 (E): -0.190 -0.302 ----- 0.818 -0.561 -0.826 RESID 349 (M): -1.369 -0.156 ----- -1.340 -0.274 -1.208 RESID 350 (V): -6.759 -0.212 ----- 1.137 2.799 -0.007 RESID 351 (T): -6.188 0.461 ----- -5.125 ----- -0.780 RESID 352 (P): ----- -0.425 ----- 4.568 ----- ----- RESID 353 (Q): -5.266 0.060 ----- 0.303 -0.114 -0.663 RESID 354 (S): -0.067 0.247 ----- -0.797 0.404 -0.291 RESID 355 (L): -0.191 0.047 ----- -0.381 0.710 -0.406 RESID 356 (F): 0.830 -0.431 ----- -1.082 -0.228 0.721 RESID 357 (T): -0.278 -0.381 ----- 0.358 -0.072 -0.329 RESID 358 (L): -4.905 0.004 ----- 0.186 1.424 -0.018 RESID 359 (F): 0.273 -0.523 ----- 1.502 -0.774 0.504 RESID 360 (G): 0.178 ----- ----- -0.461 ----- -0.609 RESID 361 (V): -2.798 -1.133 ----- 1.145 -0.242 -0.869 RESID 362 (Y): -6.932 -0.323 ----- -0.235 2.702 -1.086 RESID 363 (G): -0.811 ----- ----- -0.225 ----- 0.173 RESID 364 (D): -1.567 0.245 ----- -0.848 ----- 0.510 RESID 366 (Q): 0.840 -0.101 ----- -1.370 -1.509 0.611 RESID 367 (R): -2.034 0.762 ----- 0.046 0.833 -0.490 RESID 368 (V): 2.133 0.314 ----- 0.136 1.027 -0.114 RESID 369 (K): 5.173 0.123 ----- -0.995 ----- 0.253 RESID 370 (I): 6.683 -0.217 ----- 2.751 -3.829 0.203 RESID 371 (L): 4.015 -0.804 ----- 1.155 ----- -0.873 RESID 376 (D): -6.281 -0.069 ----- -2.743 1.154 -0.745 RESID 377 (S): -4.659 0.805 ----- -0.252 0.231 -0.224 RESID 378 (A): -1.622 0.500 ----- -1.302 2.459 0.310 RESID 379 (L): -1.143 0.426 ----- -1.928 -2.467 0.352 RESID 380 (I): -3.162 0.122 ----- 0.139 -1.648 0.234 RESID 381 (Q): 5.502 0.241 ----- -0.128 -0.407 -0.092 RESID 382 (M): 3.969 0.509 ----- -0.069 -3.568 0.267 RESID 383 (A): -3.042 -0.153 ----- 2.960 0.892 -1.021 RESID 384 (D): -8.482 0.190 ----- -1.893 2.107 -1.102 RESID 385 (G): -1.135 ----- ----- 0.221 ----- 0.634 RESID 386 (N): 7.085 -0.429 ----- 2.770 -1.492 0.455 RESID 387 (Q): 1.786 -0.583 ----- 1.051 ----- 0.209 RESID 388 (S): -5.756 -0.043 ----- 0.204 -1.312 -0.927 RESID 389 (Q): -1.675 -0.458 ----- 0.891 0.626 -1.607 RESID 390 (L): -2.537 -0.342 ----- 0.554 1.669 -0.208 RESID 391 (A): -3.835 -0.688 ----- -0.268 0.138 -0.337 RESID 392 (M): -4.230 -0.546 ----- 1.782 1.088 -0.354 RESID 393 (N): -2.090 -0.308 ----- -0.300 -0.628 -0.159 RESID 394 (H): -3.457 0.044 ----- -1.040 0.717 -0.781 RESID 395 (L): -3.369 -0.020 ----- -0.003 0.105 -0.153 RESID 396 (N): -5.200 -0.522 ----- 1.844 0.476 -0.657 RESID 397 (G): 8.335 ----- ----- 0.649 ----- 1.086 RESID 398 (Q): -2.318 0.015 ----- -1.173 -2.401 -0.695 RESID 399 (K): -0.773 0.599 ----- -1.757 2.696 0.417 RESID 400 (M): 7.223 -0.147 ----- -1.720 2.336 0.397 RESID 401 (Y): 13.048 -0.247 ----- -0.539 -4.202 2.197 RESID 402 (G): -4.052 ----- ----- 0.751 ----- 0.854 RESID 403 (K): 2.059 -0.062 ----- -1.035 0.545 -0.075 RESID 404 (I): -1.763 0.045 ----- -0.331 -0.376 -0.573 RESID 405 (I): 5.727 ----- ----- ----- 2.982 1.237 RESID 406 (R): -2.215 0.546 ----- -2.568 0.402 0.245 RESID 407 (V): -0.317 0.064 ----- 0.182 -1.848 0.821 RESID 408 (T): 1.720 0.158 ----- -1.141 -0.007 0.031 RESID 409 (L): -1.509 -0.113 ----- 1.362 0.302 -0.195 RESID 410 (S): -2.865 -0.087 ----- -1.574 0.342 -0.203 RESID 414 (T): -3.438 0.003 ----- -2.485 1.228 -0.368 RESID 415 (V): 2.937 -0.444 ----- 1.172 -2.808 0.214 RESID 416 (Q): 6.745 -0.256 ----- -0.311 0.733 -0.044 RESID 417 (L): 3.283 0.287 ----- -2.987 1.200 0.101 RESID 418 (P): ----- -0.008 ----- -0.825 -0.355 ----- RESID 419 (R): 0.404 -0.182 ----- 0.972 -0.138 0.434 RESID 420 (E): 1.057 -0.089 ----- -0.881 0.013 -0.304 RESID 421 (G): 4.910 ----- ----- 0.753 ----- 0.375 RESID 422 (L): 0.321 -0.794 ----- 0.712 0.203 -0.149 RESID 423 (D): 0.771 0.189 ----- -1.815 0.562 -0.329 RESID 424 (D): 5.650 0.087 ----- -0.931 0.550 -0.448 RESID 425 (Q): 0.378 -0.465 ----- -0.348 -4.307 0.211 RESID 426 (G): -1.681 ----- ----- -0.233 ----- -0.101 RESID 427 (L): -1.608 -0.153 ----- -0.493 1.918 -0.309 RESID 428 (T): 5.423 0.552 ----- 0.136 -1.291 0.589 RESID 429 (K): 3.149 -0.724 ----- -1.477 -1.017 -0.116 RESID 430 (D): 2.149 -0.264 ----- 0.514 2.207 -0.701 RESID 431 (F): 5.276 0.088 ----- 0.819 3.216 0.073 RESID 432 (G): 0.113 ----- ----- 1.328 ----- 0.623 RESID 433 (N): -0.103 -0.131 ----- 0.536 -2.054 1.180 RESID 434 (S): -4.123 -0.310 ----- -1.526 -0.112 -0.789 RESID 435 (P): ----- 0.060 ----- -0.223 ----- ----- RESID 436 (L): 1.534 -0.888 ----- -0.016 1.313 0.129 RESID 437 (H): 4.774 -0.711 ----- 0.677 -1.561 -0.102 RESID 438 (R): 4.068 ----- ----- ----- ----- 0.704 RESID 439 (F): -5.457 -0.234 ----- -0.275 -3.450 1.340 RESID 443 (G): 0.396 ----- ----- -0.147 ----- 0.255 RESID 449 (N): 0.986 ----- ----- ----- ----- -0.687 RESID 450 (I): 8.154 0.080 ----- -2.587 0.361 -0.808 RESID 451 (F): 5.483 ----- ----- ----- -1.627 -0.429 RESID 453 (P): ----- -0.952 ----- 0.745 ----- ----- RESID 454 (S): -0.483 -0.123 ----- -1.855 0.035 -1.051 RESID 455 (A): -3.528 -0.416 ----- 0.070 -1.406 -0.344 RESID 456 (T): -2.465 -0.545 ----- 0.931 -2.688 0.469 RESID 457 (L): 2.263 0.190 ----- -2.169 1.465 -0.040 RESID 458 (H): -4.588 0.104 ----- -1.619 0.763 -0.293 RESID 459 (L): 7.325 0.197 ----- 0.033 -1.478 0.656 RESID 460 (S): -3.322 0.472 ----- -0.180 2.394 0.041 RESID 461 (N): -6.386 -0.471 ----- -0.231 -0.250 -0.130 RESID 462 (I): -4.875 -0.296 ----- 1.288 -1.168 -0.206 RESID 464 (P): ----- -0.218 ----- -0.149 -0.288 ----- RESID 465 (S): -5.870 -0.274 ----- -0.132 -0.859 -0.655 RESID 466 (V): 2.915 -0.097 ----- 1.168 -1.366 0.147 RESID 467 (A): -0.137 0.065 ----- -1.318 0.398 0.900 RESID 468 (E): 2.363 -0.871 ----- 0.452 -1.040 0.165 RESID 469 (E): -0.966 -0.494 ----- 1.773 -0.012 0.541 RESID 470 (D): -1.183 -0.519 ----- 1.894 -3.204 -0.941 RESID 471 (L): -3.737 0.103 ----- -0.773 ----- -1.489 RESID 472 (R): -0.247 -0.867 ----- 1.639 1.074 0.147 RESID 473 (T): -1.412 -0.283 ----- 1.040 0.443 0.248 RESID 474 (L): -0.636 -0.229 ----- -0.019 1.239 -0.266 RESID 475 (F): -4.547 -0.621 ----- 2.038 0.096 -0.842 RESID 476 (A): 4.037 0.912 ----- 1.123 0.414 0.801 RESID 477 (N): 2.440 -0.258 ----- 1.651 -2.063 0.201 RESID 478 (T): -4.373 -0.039 ----- -1.210 1.249 -0.381 RESID 479 (G): -0.817 ----- ----- -0.100 ----- 0.175 RESID 480 (G): -3.542 ----- ----- -0.519 ----- -0.793 RESID 481 (T): 2.629 -0.560 ----- -0.761 1.877 0.692 RESID 482 (V): 3.269 -0.142 ----- 0.718 -2.736 0.971 RESID 483 (K): 8.150 0.268 ----- -1.191 3.237 1.166 RESID 484 (A): -4.072 0.300 ----- -0.883 2.591 0.113 RESID 485 (F): -4.729 -0.853 ----- 1.018 1.379 -0.065 RESID 486 (K): -1.212 -0.139 ----- 1.941 1.125 -0.785 RESID 487 (F): 5.559 -0.268 ----- 4.493 -0.216 1.557 RESID 492 (K): -3.384 ----- ----- ----- 1.058 -0.234 RESID 493 (M): -2.840 0.427 ----- -0.969 -4.903 0.063 RESID 494 (A): -0.295 ----- ----- ----- 2.215 0.208 RESID 495 (L): 2.429 -0.759 ----- 1.365 -0.023 -0.111 RESID 496 (L): 0.968 -0.367 ----- -0.911 -0.493 -0.603 RESID 497 (Q): 6.740 0.061 ----- -0.389 0.584 0.322 RESID 498 (M): 1.454 1.098 ----- -1.519 -2.678 0.265 RESID 499 (A): -3.823 -0.403 ----- 2.311 -0.070 -0.646 RESID 500 (T): -9.003 0.190 ----- -1.715 ----- -0.378 RESID 501 (V): -2.658 -0.651 ----- 0.309 -0.447 -0.048 RESID 502 (E): -1.477 -0.276 ----- 1.092 -0.381 0.626 RESID 503 (E): -0.714 -0.223 ----- -0.327 -1.242 -0.823 RESID 504 (A): 0.482 0.022 ----- 0.318 0.969 -0.478 RESID 505 (I): -2.236 -0.396 ----- 1.536 0.595 0.042 RESID 506 (Q): -3.577 -0.469 ----- -0.069 -0.002 -0.957 RESID 507 (A): -5.576 -0.247 ----- -0.109 -0.080 -0.226 RESID 508 (L): 1.315 -0.591 ----- 2.917 1.393 -0.220 RESID 509 (I): -4.412 -0.323 ----- 0.237 0.467 -0.314 RESID 510 (D): -3.232 -0.021 ----- 0.558 0.192 -0.004 RESID 511 (L): -1.531 -0.227 ----- 0.046 0.355 0.383 RESID 512 (H): -0.499 0.148 ----- 0.344 0.669 0.394 RESID 513 (N): 8.492 -0.519 ----- 2.513 0.305 0.244 RESID 514 (Y): 1.242 -0.838 ----- 2.748 1.230 0.095 RESID 515 (N): 2.727 -0.717 ----- -0.023 -3.510 -0.795 RESID 516 (L): 7.024 -0.020 ----- -0.686 3.446 -0.208 RESID 517 (G): 1.500 ----- ----- 0.169 ----- 0.357 RESID 518 (E): -2.365 -0.148 ----- -0.882 -1.115 0.041 RESID 519 (N): -1.151 -0.629 ----- 2.408 -0.849 1.109 RESID 520 (H): -2.244 0.448 ----- -1.898 2.133 0.269 RESID 521 (H): 8.922 0.790 ----- -1.077 1.192 -0.276 RESID 522 (L): ----- 0.128 ----- -2.409 0.692 ----- RESID 523 (R): 14.656 0.802 ----- -0.453 -1.333 0.471 RESID 524 (V): 7.588 -0.160 ----- 0.582 0.178 2.339 RESID 525 (S): 2.729 -0.134 ----- 0.665 0.428 0.073 RESID 526 (F): -1.788 -0.258 ----- -0.727 -0.041 -0.386 RESID 527 (S): -3.138 -0.385 ----- 0.263 0.254 -0.220 RESID 528 (K): 3.777 -0.408 ----- -0.561 0.172 -0.825 RESID 529 (S): -0.724 -0.129 ----- -1.181 0.675 0.361 RESID 530 (T): 1.795 -0.402 ----- -0.221 -0.102 -0.280 DATA CS_STAT_INFO N RMS: 4.302 ppm Count: 171 Average Difference: -0.227 +/- 4.309 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 184 Average Difference: 0.115 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.368 ppm Count: 170 Average Difference: -0.006 +/- 1.372 ppm DATA CS_STAT_INFO CB RMS: 1.612 ppm Count: 151 Average Difference: 0.030 +/- 1.617 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 171 Average Difference: 0.006 +/- 0.640 ppm