For BMRB entry 19776: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.468 35.468 39.256 -3.788 RESID 58 (E): N 120.363 120.363 117.694 2.669 RESID 58 (E): H 8.395 8.395 8.658 -0.263 RESID 59 (R): N 122.663 122.663 116.733 5.930 RESID 59 (R): H 8.325 8.325 7.743 0.582 RESID 60 (V): N 123.499 123.499 114.102 9.397 RESID 60 (V): HA 4.104 4.104 4.246 -0.142 RESID 60 (V): CA 58.633 58.633 62.288 -3.655 RESID 60 (V): CB 29.469 29.469 31.953 -2.485 RESID 60 (V): H 8.178 8.178 7.487 0.691 RESID 61 (E): N 125.053 125.053 117.574 7.479 RESID 61 (E): HA 4.227 4.227 4.546 -0.319 RESID 61 (E): CA 53.560 53.560 55.174 -1.614 RESID 61 (E): CB 27.328 27.328 30.441 -3.113 RESID 61 (E): H 8.409 8.409 8.059 0.350 RESID 62 (R): CB 30.083 30.083 30.649 -0.566 RESID 63 (Y): N 119.617 119.617 121.560 -1.943 RESID 63 (Y): HA 5.614 5.614 4.731 0.883 RESID 63 (Y): CA 53.400 53.400 57.428 -4.028 RESID 63 (Y): CB 39.590 39.590 42.293 -2.703 RESID 63 (Y): H 8.834 8.834 8.502 0.332 RESID 64 (S): N 111.147 111.147 115.540 -4.393 RESID 64 (S): H 8.671 8.671 8.313 0.358 RESID 65 (R): N 126.377 126.377 120.894 5.483 RESID 65 (R): HA 4.164 4.164 4.508 -0.344 RESID 65 (R): CA 56.006 56.006 56.561 -0.555 RESID 65 (R): CB 27.010 27.010 30.062 -3.052 RESID 65 (R): H 8.962 8.962 8.821 0.141 RESID 66 (K): N 120.363 120.363 119.781 0.582 RESID 66 (K): HA 5.252 5.252 5.459 -0.207 RESID 66 (K): CA 51.494 51.494 54.716 -3.222 RESID 66 (K): H 8.277 8.277 7.399 0.878 RESID 67 (V): N 127.169 127.169 124.650 2.519 RESID 67 (V): HA 4.381 4.381 4.531 -0.150 RESID 67 (V): CA 57.844 57.844 60.912 -3.068 RESID 67 (V): CB 32.834 32.834 35.580 -2.746 RESID 67 (V): H 9.393 9.393 8.644 0.749 RESID 68 (F): N 127.439 127.439 129.663 -2.224 RESID 68 (F): CB 37.094 37.094 41.255 -4.161 RESID 68 (F): H 7.479 7.479 8.935 -1.456 RESID 69 (V): N 126.365 126.365 122.426 3.939 RESID 69 (V): HA 5.053 5.053 4.677 0.376 RESID 69 (V): CA 56.056 56.056 59.188 -3.132 RESID 69 (V): CB 30.388 30.388 34.110 -3.722 RESID 69 (V): H 7.950 7.950 8.611 -0.661 RESID 70 (G): N 109.507 109.507 112.963 -3.456 RESID 70 (G): H 8.748 8.748 7.580 1.168 RESID 71 (G): N 110.130 110.130 108.097 2.033 RESID 71 (G): CA 42.756 42.756 45.420 -2.664 RESID 71 (G): H 7.877 7.877 8.480 -0.603 RESID 72 (L): HA 3.982 3.982 4.275 -0.293 RESID 72 (L): CA 50.088 50.088 53.911 -3.823 RESID 74 (P): HA 4.334 4.334 4.522 -0.188 RESID 74 (P): CA 60.614 60.614 62.905 -2.291 RESID 75 (D): N 114.536 114.536 116.987 -2.451 RESID 75 (D): HA 3.994 3.994 4.085 -0.091 RESID 75 (D): CA 48.860 48.860 56.178 -7.318 RESID 75 (D): CB 35.751 35.751 40.129 -4.378 RESID 75 (D): H 8.300 8.300 8.160 0.140 RESID 76 (I): N 118.839 118.839 119.283 -0.444 RESID 76 (I): CB 38.025 38.025 38.433 -0.408 RESID 76 (I): H 6.946 6.946 7.850 -0.904 RESID 77 (D): N 124.806 124.806 120.510 4.296 RESID 77 (D): HA 4.970 4.970 4.945 0.025 RESID 77 (D): CA 48.440 48.440 52.863 -4.423 RESID 77 (D): CB 39.635 39.635 42.331 -2.696 RESID 77 (D): H 8.119 8.119 7.937 0.182 RESID 78 (E): N 117.942 117.942 118.769 -0.827 RESID 78 (E): HA 3.865 3.865 4.055 -0.190 RESID 78 (E): CA 57.450 57.450 60.049 -2.599 RESID 78 (E): CB 29.787 29.787 29.858 -0.071 RESID 78 (E): H 8.607 8.607 8.860 -0.253 RESID 79 (D): N 122.190 122.190 117.151 5.039 RESID 79 (D): HA 4.441 4.441 4.398 0.043 RESID 79 (D): CA 54.640 54.640 56.702 -2.062 RESID 79 (D): CB 36.730 36.730 40.375 -3.645 RESID 79 (D): H 8.580 8.580 7.874 0.706 RESID 80 (E): N 123.463 123.463 119.997 3.466 RESID 80 (E): HA 4.251 4.251 4.210 0.041 RESID 80 (E): CA 55.610 55.610 58.097 -2.487 RESID 80 (E): CB 26.515 26.515 29.507 -2.992 RESID 80 (E): H 8.601 8.601 7.891 0.710 RESID 81 (I): N 122.290 122.290 114.734 7.556 RESID 81 (I): HA 3.592 3.592 4.169 -0.577 RESID 81 (I): CA 63.689 63.689 64.426 -0.737 RESID 81 (I): CB 35.100 35.100 37.824 -2.724 RESID 81 (I): H 8.857 8.857 7.483 1.374 RESID 82 (T): N 116.051 116.051 116.547 -0.496 RESID 82 (T): HA 3.669 3.669 4.202 -0.533 RESID 82 (T): CA 65.000 65.000 66.113 -1.113 RESID 82 (T): CB 65.353 65.353 68.561 -3.208 RESID 82 (T): H 8.528 8.528 7.765 0.763 RESID 83 (A): N 121.471 121.471 122.672 -1.201 RESID 83 (A): HA 4.019 4.019 4.593 -0.574 RESID 83 (A): CA 51.995 51.995 53.649 -1.654 RESID 83 (A): CB 15.133 15.133 18.406 -3.273 RESID 83 (A): H 8.349 8.349 7.390 0.959 RESID 84 (S): N 113.400 113.400 115.012 -1.612 RESID 84 (S): HA 4.223 4.223 4.228 -0.005 RESID 84 (S): CA 58.724 58.724 61.507 -2.783 RESID 84 (S): CB 60.389 60.389 63.711 -3.321 RESID 84 (S): H 7.833 7.833 7.548 0.285 RESID 85 (F): N 114.599 114.599 118.563 -3.964 RESID 85 (F): HA 4.963 4.963 4.793 0.170 RESID 85 (F): CA 55.880 55.880 58.526 -2.646 RESID 85 (F): CB 38.832 38.832 38.876 -0.044 RESID 85 (F): H 7.496 7.496 7.917 -0.421 RESID 86 (R): N 121.909 121.909 121.247 0.662 RESID 86 (R): CB 25.880 25.880 29.781 -3.901 RESID 86 (R): H 8.271 8.271 8.524 -0.253 RESID 87 (R): N 117.880 117.880 118.832 -0.952 RESID 87 (R): HA 4.050 4.050 4.075 -0.025 RESID 87 (R): CA 54.220 54.220 58.062 -3.842 RESID 87 (R): CB 25.306 25.306 29.327 -4.021 RESID 87 (R): H 7.910 7.910 7.755 0.155 RESID 88 (F): N 118.900 118.900 118.621 0.279 RESID 88 (F): HA 4.562 4.562 4.795 -0.233 RESID 88 (F): CA 55.800 55.800 57.336 -1.536 RESID 88 (F): CB 35.200 35.200 38.839 -3.639 RESID 88 (F): H 7.683 7.683 7.640 0.043 RESID 89 (G): N 110.827 110.827 107.052 3.775 RESID 89 (G): CA 41.556 41.556 44.207 -2.651 RESID 89 (G): H 7.753 7.753 7.605 0.148 RESID 90 (P): HA 4.343 4.343 4.585 -0.242 RESID 90 (P): CA 60.550 60.550 62.989 -2.439 RESID 90 (P): CB 29.152 29.152 32.371 -3.219 RESID 91 (L): N 121.283 121.283 118.090 3.193 RESID 91 (L): HA 5.067 5.067 4.388 0.679 RESID 91 (L): CA 52.156 52.156 53.092 -0.936 RESID 91 (L): CB 40.629 40.629 44.773 -4.144 RESID 91 (L): H 8.126 8.126 8.078 0.048 RESID 92 (I): N 116.247 116.247 111.347 4.900 RESID 92 (I): HA 4.364 4.364 4.651 -0.287 RESID 92 (I): CA 56.826 56.826 59.245 -2.419 RESID 92 (I): CB 38.677 38.677 41.291 -2.614 RESID 92 (I): H 7.710 7.710 8.024 -0.314 RESID 93 (V): N 123.750 123.750 121.037 2.713 RESID 93 (V): CB 30.370 30.370 34.569 -4.199 RESID 93 (V): H 8.546 8.546 8.401 0.145 RESID 94 (D): N 125.735 125.735 125.764 -0.029 RESID 94 (D): CB 43.406 43.406 45.206 -1.800 RESID 94 (D): H 9.225 9.225 9.085 0.140 RESID 95 (W): N 117.467 117.467 116.338 1.129 RESID 95 (W): H 7.707 7.707 7.859 -0.152 RESID 98 (K): N 123.557 123.557 122.025 1.532 RESID 98 (K): HA 3.705 3.705 3.863 -0.158 RESID 98 (K): CA 57.056 57.056 56.606 0.450 RESID 98 (K): H 7.822 7.822 7.300 0.522 RESID 99 (A): HA 4.117 4.117 4.501 -0.384 RESID 99 (A): CA 50.970 50.970 51.474 -0.504 RESID 99 (A): CB 15.188 15.188 20.362 -5.174 RESID 100 (E): N 116.700 116.700 119.820 -3.120 RESID 100 (E): HA 4.198 4.198 4.263 -0.065 RESID 100 (E): CA 54.314 54.314 57.025 -2.711 RESID 100 (E): H 8.119 8.119 8.656 -0.537 RESID 104 (Y): N 122.500 122.500 118.011 4.489 RESID 104 (Y): H 8.486 8.486 7.555 0.931 RESID 105 (F): N 118.022 118.022 118.592 -0.570 RESID 105 (F): HA 5.030 5.030 4.137 0.893 RESID 105 (F): CA 50.300 50.300 57.625 -7.325 RESID 105 (F): CB 37.016 37.016 39.111 -2.095 RESID 105 (F): H 7.588 7.588 8.623 -1.035 RESID 108 (K): N 117.363 117.363 113.831 3.532 RESID 108 (K): H 8.111 8.111 7.719 0.392 RESID 110 (Y): N 115.171 115.171 116.415 -1.244 RESID 110 (Y): HA 5.311 5.311 4.840 0.471 RESID 110 (Y): CA 51.644 51.644 55.815 -4.171 RESID 110 (Y): H 7.051 7.051 7.091 -0.040 RESID 111 (A): N 118.700 118.700 121.740 -3.040 RESID 111 (A): HA 4.326 4.326 4.383 -0.057 RESID 111 (A): CA 47.220 47.220 51.078 -3.858 RESID 111 (A): CB 19.236 19.236 22.628 -3.393 RESID 111 (A): H 8.436 8.436 8.561 -0.125 RESID 112 (F): N 114.117 114.117 115.393 -1.276 RESID 112 (F): HA 5.427 5.427 5.372 0.055 RESID 112 (F): CA 52.500 52.500 57.060 -4.560 RESID 112 (F): CB 38.500 38.500 42.375 -3.875 RESID 112 (F): H 9.209 9.209 8.278 0.931 RESID 113 (L): N 120.873 120.873 122.735 -1.862 RESID 113 (L): HA 4.370 4.370 4.940 -0.570 RESID 113 (L): CA 49.200 49.200 54.594 -5.394 RESID 113 (L): CB 38.310 38.310 43.662 -5.352 RESID 113 (L): H 9.245 9.245 9.341 -0.096 RESID 114 (L): N 124.400 124.400 121.482 2.918 RESID 114 (L): CB 37.230 37.230 45.412 -8.182 RESID 114 (L): H 8.883 8.883 8.809 0.074 RESID 115 (F): N 124.600 124.600 120.032 4.568 RESID 115 (F): HA 5.162 5.162 4.827 0.335 RESID 115 (F): CA 56.500 56.500 57.570 -1.070 RESID 115 (F): CB 36.456 36.456 42.710 -6.254 RESID 115 (F): H 8.607 8.607 8.644 -0.037 RESID 116 (Q): N 121.736 121.736 118.445 3.291 RESID 116 (Q): HA 3.997 3.997 4.508 -0.511 RESID 116 (Q): CA 55.601 55.601 56.487 -0.886 RESID 116 (Q): CB 26.912 26.912 30.099 -3.187 RESID 116 (Q): H 8.183 8.183 9.085 -0.902 RESID 117 (D): N 117.409 117.409 119.719 -2.310 RESID 117 (D): HA 5.042 5.042 4.960 0.082 RESID 117 (D): CA 49.600 49.600 53.568 -3.968 RESID 117 (D): CB 41.779 41.779 43.331 -1.552 RESID 117 (D): H 8.982 8.982 8.275 0.707 RESID 118 (E): N 125.844 125.844 120.782 5.062 RESID 118 (E): HA 3.825 3.825 4.263 -0.438 RESID 118 (E): CA 57.140 57.140 57.633 -0.493 RESID 118 (E): H 9.323 9.323 8.823 0.500 RESID 119 (S): N 115.927 115.927 111.488 4.439 RESID 119 (S): CB 60.690 60.690 63.743 -3.053 RESID 119 (S): H 8.950 8.950 8.039 0.911 RESID 120 (S): N 119.663 119.663 118.408 1.255 RESID 120 (S): HA 4.149 4.149 4.350 -0.201 RESID 120 (S): CA 58.700 58.700 61.739 -3.039 RESID 120 (S): CB 60.644 60.644 63.413 -2.769 RESID 120 (S): H 7.714 7.714 7.592 0.122 RESID 121 (V): N 120.000 120.000 116.890 3.110 RESID 121 (V): HA 4.155 4.155 3.302 0.853 RESID 121 (V): CA 58.606 58.606 64.787 -6.181 RESID 121 (V): CB 27.800 27.800 31.085 -3.285 RESID 121 (V): H 7.434 7.434 7.425 0.009 RESID 122 (Q): N 117.037 117.037 120.198 -3.161 RESID 122 (Q): HA 3.693 3.693 3.900 -0.207 RESID 122 (Q): CA 55.360 55.360 58.209 -2.849 RESID 122 (Q): CB 25.100 25.100 28.027 -2.927 RESID 122 (Q): H 7.202 7.202 7.701 -0.499 RESID 123 (A): N 120.136 120.136 121.348 -1.212 RESID 123 (A): HA 4.127 4.127 4.078 0.049 RESID 123 (A): CA 51.920 51.920 54.693 -2.772 RESID 123 (A): CB 15.072 15.072 18.693 -3.621 RESID 123 (A): H 7.235 7.235 7.494 -0.259 RESID 124 (L): N 120.600 120.600 114.125 6.475 RESID 124 (L): HA 2.672 2.672 2.514 0.158 RESID 124 (L): CA 54.105 54.105 56.749 -2.644 RESID 124 (L): CB 37.712 37.712 41.186 -3.474 RESID 124 (L): H 7.532 7.532 7.122 0.410 RESID 125 (I): N 120.369 120.369 116.110 4.259 RESID 125 (I): HA 3.446 3.446 3.956 -0.510 RESID 125 (I): CA 62.644 62.644 62.552 0.092 RESID 125 (I): CB 34.600 34.600 38.064 -3.464 RESID 125 (I): H 8.089 8.089 7.025 1.064 RESID 126 (D): N 118.733 118.733 119.775 -1.042 RESID 126 (D): HA 4.359 4.359 4.624 -0.265 RESID 126 (D): CA 53.444 53.444 54.831 -1.387 RESID 126 (D): CB 37.500 37.500 41.986 -4.486 RESID 126 (D): H 8.172 8.172 7.582 0.590 RESID 127 (A): N 120.815 120.815 121.713 -0.898 RESID 127 (A): HA 4.473 4.473 4.619 -0.146 RESID 127 (A): CA 49.200 49.200 52.224 -3.024 RESID 127 (A): CB 17.602 17.602 18.604 -1.002 RESID 127 (A): H 7.514 7.514 7.965 -0.451 RESID 128 (C): N 116.900 116.900 115.256 1.644 RESID 128 (C): HA 4.559 4.559 5.311 -0.752 RESID 128 (C): CA 58.550 58.550 56.165 2.385 RESID 128 (C): CB 26.751 26.751 30.418 -3.667 RESID 128 (C): H 7.384 7.384 7.277 0.107 RESID 129 (I): N 121.600 121.600 121.248 0.352 RESID 129 (I): HA 4.309 4.309 4.367 -0.058 RESID 129 (I): CA 57.200 57.200 60.653 -3.453 RESID 129 (I): CB 36.637 36.637 38.748 -2.111 RESID 129 (I): H 9.127 9.127 8.451 0.676 RESID 130 (E): N 127.148 127.148 121.605 5.543 RESID 130 (E): HA 5.464 5.464 5.031 0.433 RESID 130 (E): CA 51.462 51.462 54.848 -3.386 RESID 130 (E): CB 28.314 28.314 33.501 -5.186 RESID 130 (E): H 8.508 8.508 8.491 0.017 RESID 131 (E): N 127.311 127.311 121.407 5.904 RESID 131 (E): HA 4.571 4.571 4.715 -0.144 RESID 131 (E): CA 52.800 52.800 55.503 -2.703 RESID 131 (E): CB 29.552 29.552 29.504 0.048 RESID 131 (E): H 9.245 9.245 9.035 0.210 RESID 132 (D): HA 4.324 4.324 4.311 0.013 RESID 132 (D): CA 52.216 52.216 54.901 -2.685 RESID 132 (D): CB 36.975 36.975 39.710 -2.735 RESID 133 (G): N 104.248 104.248 104.138 0.110 RESID 133 (G): CA 42.443 42.443 45.230 -2.787 RESID 133 (G): H 8.909 8.909 7.953 0.956 RESID 134 (K): N 122.392 122.392 119.349 3.043 RESID 134 (K): HA 4.450 4.450 4.912 -0.462 RESID 134 (K): CA 51.844 51.844 54.599 -2.755 RESID 134 (K): H 7.931 7.931 7.507 0.424 RESID 135 (L): N 121.990 121.990 117.353 4.637 RESID 135 (L): HA 5.127 5.127 4.864 0.263 RESID 135 (L): CA 50.294 50.294 53.697 -3.403 RESID 135 (L): CB 40.538 40.538 46.205 -5.667 RESID 135 (L): H 8.178 8.178 7.855 0.323 RESID 136 (Y): N 117.324 117.324 116.235 1.089 RESID 136 (Y): HA 5.830 5.830 5.610 0.220 RESID 136 (Y): CA 53.600 53.600 57.111 -3.511 RESID 136 (Y): CB 40.320 40.320 42.594 -2.274 RESID 136 (Y): H 9.047 9.047 8.036 1.011 RESID 137 (L): N 122.045 122.045 120.680 1.365 RESID 137 (L): CB 43.737 43.737 46.728 -2.991 RESID 137 (L): H 8.794 8.794 8.967 -0.173 RESID 138 (C): N 121.348 121.348 118.501 2.847 RESID 138 (C): HA 5.147 5.147 4.997 0.150 RESID 138 (C): CA 56.522 56.522 58.140 -1.618 RESID 138 (C): CB 25.346 25.346 29.616 -4.270 RESID 138 (C): H 8.407 8.407 8.457 -0.050 RESID 139 (V): N 117.725 117.725 114.415 3.310 RESID 139 (V): HA 4.510 4.510 4.380 0.130 RESID 139 (V): CA 56.660 56.660 61.414 -4.754 RESID 139 (V): H 8.569 8.569 9.223 -0.654 RESID 140 (S): N 115.876 115.876 115.933 -0.057 RESID 140 (S): HA 5.462 5.462 4.189 1.273 RESID 140 (S): CA 54.160 54.160 59.790 -5.630 RESID 140 (S): CB 63.074 63.074 61.755 1.319 RESID 140 (S): H 8.381 8.381 8.924 -0.543 RESID 141 (S): N 122.830 122.830 114.660 8.170 RESID 141 (S): H 9.421 9.421 7.919 1.502 RESID 142 (P): HA 4.274 4.274 4.435 -0.161 RESID 142 (P): CA 62.400 62.400 64.375 -1.975 RESID 143 (T): N 103.085 103.085 112.101 -9.016 RESID 143 (T): HA 4.402 4.402 4.300 0.102 RESID 143 (T): CA 58.600 58.600 64.052 -5.452 RESID 143 (T): CB 67.656 67.656 69.465 -1.809 RESID 143 (T): H 7.621 7.621 8.303 -0.682 RESID 144 (I): N 125.180 125.180 117.470 7.710 RESID 144 (I): HA 4.304 4.304 4.447 -0.143 RESID 144 (I): CA 57.040 57.040 58.999 -1.959 RESID 144 (I): CB 36.000 36.000 39.526 -3.526 RESID 144 (I): H 7.588 7.588 7.496 0.092 RESID 145 (K): N 125.600 125.600 119.864 5.736 RESID 145 (K): HA 4.526 4.526 4.082 0.444 RESID 145 (K): CA 51.000 51.000 58.418 -7.418 RESID 145 (K): CB 29.939 29.939 32.770 -2.830 RESID 145 (K): H 8.381 8.381 8.337 0.044 RESID 146 (D): N 123.190 123.190 114.784 8.406 RESID 146 (D): HA 3.844 3.844 4.679 -0.835 RESID 146 (D): CA 52.156 52.156 53.473 -1.317 RESID 146 (D): CB 36.184 36.184 42.708 -6.524 RESID 146 (D): H 8.848 8.848 7.612 1.236 RESID 147 (K): N 122.837 122.837 122.435 0.402 RESID 147 (K): H 8.767 8.767 8.301 0.466 RESID 148 (P): CB 28.212 28.212 31.048 -2.836 RESID 149 (V): N 124.051 124.051 121.926 2.125 RESID 149 (V): HA 5.130 5.130 4.468 0.662 RESID 149 (V): CA 56.522 56.522 60.884 -4.362 RESID 149 (V): CB 29.926 29.926 32.846 -2.920 RESID 149 (V): H 9.184 9.184 8.248 0.936 RESID 150 (Q): N 124.542 124.542 123.796 0.746 RESID 150 (Q): CB 26.000 26.000 31.265 -5.265 RESID 150 (Q): H 8.712 8.712 8.375 0.337 RESID 151 (I): N 128.463 128.463 119.514 8.949 RESID 151 (I): CB 34.800 34.800 41.079 -6.279 RESID 151 (I): H 8.605 8.605 7.949 0.656 RESID 152 (R): N 125.470 125.470 125.086 0.384 RESID 152 (R): HA 5.306 5.306 4.882 0.424 RESID 152 (R): CA 49.760 49.760 53.431 -3.671 RESID 152 (R): H 9.426 9.426 8.828 0.598 RESID 153 (P): HA 5.169 5.169 4.680 0.489 RESID 153 (P): CA 58.800 58.800 62.550 -3.750 RESID 153 (P): CB 30.312 30.312 32.922 -2.610 RESID 154 (W): N 124.495 124.495 121.959 2.536 RESID 154 (W): HA 5.136 5.136 4.755 0.381 RESID 154 (W): CA 53.100 53.100 57.122 -4.022 RESID 154 (W): H 10.817 10.817 8.237 2.580 RESID 155 (N): N 128.500 128.500 119.761 8.739 RESID 155 (N): HA 4.526 4.526 4.581 -0.055 RESID 155 (N): CA 49.280 49.280 51.706 -2.426 RESID 155 (N): CB 35.330 35.330 40.823 -5.493 RESID 155 (N): H 8.287 8.287 7.325 0.962 RESID 156 (L): N 124.100 124.100 122.561 1.539 RESID 156 (L): HA 4.241 4.241 4.562 -0.321 RESID 156 (L): CA 53.940 53.940 55.138 -1.198 RESID 156 (L): CB 38.056 38.056 40.028 -1.972 RESID 156 (L): H 8.416 8.416 8.487 -0.071 RESID 157 (S): N 112.800 112.800 117.465 -4.665 RESID 157 (S): HA 4.323 4.323 4.659 -0.336 RESID 157 (S): CA 57.180 57.180 58.340 -1.161 RESID 157 (S): CB 59.800 59.800 63.903 -4.103 RESID 157 (S): H 8.655 8.655 8.258 0.397 RESID 158 (D): N 119.308 119.308 120.531 -1.223 RESID 158 (D): HA 4.976 4.976 4.889 0.087 RESID 158 (D): CA 52.200 52.200 53.620 -1.420 RESID 158 (D): CB 37.330 37.330 41.576 -4.246 RESID 158 (D): H 7.825 7.825 8.271 -0.446 RESID 159 (S): N 111.663 111.663 116.671 -5.008 RESID 159 (S): HA 4.532 4.532 4.541 -0.009 RESID 159 (S): CA 57.400 57.400 60.905 -3.505 RESID 159 (S): CB 61.000 61.000 63.700 -2.700 RESID 159 (S): H 7.715 7.715 8.863 -1.148 RESID 160 (D): N 118.997 118.997 115.840 3.157 RESID 160 (D): HA 5.342 5.342 4.997 0.345 RESID 160 (D): CA 51.400 51.400 53.181 -1.781 RESID 160 (D): CB 43.560 43.560 43.549 0.011 RESID 160 (D): H 7.428 7.428 7.685 -0.257 RESID 161 (F): N 120.784 120.784 117.879 2.905 RESID 161 (F): CB 38.388 38.388 43.135 -4.747 RESID 161 (F): H 8.805 8.805 8.403 0.402 RESID 162 (V): N 128.592 128.592 119.369 9.223 RESID 162 (V): HA 3.926 3.926 4.605 -0.679 RESID 162 (V): CA 58.800 58.800 59.727 -0.928 RESID 162 (V): CB 28.600 28.600 35.361 -6.761 RESID 162 (V): H 8.126 8.126 7.470 0.656 RESID 163 (M): N 127.730 127.730 122.774 4.956 RESID 163 (M): HA 3.923 3.923 4.673 -0.750 RESID 163 (M): CA 53.600 53.600 55.388 -1.788 RESID 163 (M): CB 31.680 31.680 34.114 -2.434 RESID 163 (M): H 7.323 7.323 8.540 -1.217 RESID 164 (D): N 116.137 116.137 118.576 -2.439 RESID 164 (D): CB 38.550 38.550 43.284 -4.734 RESID 164 (D): H 7.829 7.829 7.692 0.137 RESID 166 (S): N 115.763 115.763 113.754 2.009 RESID 166 (S): HA 4.296 4.296 3.930 0.366 RESID 166 (S): CA 56.444 56.444 58.467 -2.023 RESID 166 (S): H 8.412 8.412 7.609 0.803 RESID 167 (Q): N 120.474 120.474 119.701 0.773 RESID 167 (Q): CB 26.384 26.384 28.236 -1.852 RESID 167 (Q): H 7.057 7.057 7.599 -0.542 RESID 168 (P): HA 4.298 4.298 4.291 0.007 RESID 168 (P): CA 58.851 58.851 63.583 -4.732 RESID 168 (P): CB 29.022 29.022 32.026 -3.005 RESID 169 (L): N 122.858 122.858 124.089 -1.231 RESID 169 (L): HA 3.880 3.880 4.566 -0.686 RESID 169 (L): CA 51.825 51.825 53.769 -1.944 RESID 169 (L): CB 37.644 37.644 44.449 -6.805 RESID 169 (L): H 8.276 8.276 8.269 0.007 RESID 170 (D): N 125.147 125.147 120.471 4.676 RESID 170 (D): HA 5.034 5.034 4.995 0.039 RESID 170 (D): CA 46.658 46.658 52.204 -5.546 RESID 170 (D): CB 39.500 39.500 43.413 -3.913 RESID 170 (D): H 8.526 8.526 8.618 -0.092 RESID 171 (P): HA 4.185 4.185 4.395 -0.210 RESID 171 (P): CA 61.991 61.991 64.389 -2.398 RESID 172 (R): N 114.400 114.400 114.839 -0.439 RESID 172 (R): HA 4.151 4.151 4.304 -0.153 RESID 172 (R): CA 54.264 54.264 56.393 -2.129 RESID 172 (R): CB 26.100 26.100 29.258 -3.158 RESID 172 (R): H 8.021 8.021 8.087 -0.066 RESID 173 (K): N 116.709 116.709 118.252 -1.543 RESID 173 (K): HA 3.399 3.399 4.224 -0.825 RESID 173 (K): CA 52.241 52.241 55.140 -2.899 RESID 173 (K): CB 30.412 30.412 34.023 -3.611 RESID 173 (K): H 7.503 7.503 7.580 -0.077 RESID 174 (T): N 116.000 116.000 115.499 0.501 RESID 174 (T): HA 5.575 5.575 5.190 0.385 RESID 174 (T): CA 58.370 58.370 62.292 -3.922 RESID 174 (T): CB 66.440 66.440 72.043 -5.603 RESID 174 (T): H 7.021 7.021 6.970 0.051 RESID 175 (I): N 118.745 118.745 124.139 -5.394 RESID 175 (I): HA 5.235 5.235 4.907 0.328 RESID 175 (I): CA 56.456 56.456 59.357 -2.901 RESID 175 (I): CB 36.360 36.360 41.825 -5.465 RESID 175 (I): H 9.553 9.553 9.295 0.258 RESID 176 (F): N 123.502 123.502 126.992 -3.490 RESID 176 (F): HA 5.018 5.018 5.252 -0.234 RESID 176 (F): CA 53.856 53.856 55.953 -2.097 RESID 176 (F): CB 38.872 38.872 43.217 -4.345 RESID 176 (F): H 9.532 9.532 9.097 0.435 RESID 177 (V): N 126.300 126.300 123.368 2.932 RESID 177 (V): CB 29.400 29.400 34.831 -5.431 RESID 177 (V): H 8.203 8.203 8.150 0.053 RESID 178 (G): N 113.435 113.435 112.668 0.767 RESID 178 (G): CA 41.712 41.712 44.420 -2.708 RESID 178 (G): H 9.187 9.187 8.729 0.458 RESID 179 (G): N 110.967 110.967 107.206 3.761 RESID 179 (G): CA 42.900 42.900 45.100 -2.200 RESID 179 (G): H 8.183 8.183 8.448 -0.265 RESID 180 (V): N 119.877 119.877 117.358 2.519 RESID 180 (V): HA 3.369 3.369 4.342 -0.973 RESID 180 (V): CA 57.674 57.674 59.441 -1.767 RESID 180 (V): CB 29.469 29.469 30.690 -1.221 RESID 180 (V): H 6.851 6.851 7.625 -0.774 RESID 184 (L): N 120.827 120.827 120.496 0.331 RESID 184 (L): HA 3.971 3.971 4.420 -0.449 RESID 184 (L): CA 53.100 53.100 54.560 -1.460 RESID 184 (L): CB 39.912 39.912 43.406 -3.494 RESID 184 (L): H 7.551 7.551 8.130 -0.579 RESID 185 (R): N 123.737 123.737 119.390 4.347 RESID 185 (R): HA 4.535 4.535 4.013 0.522 RESID 185 (R): CA 52.600 52.600 56.052 -3.452 RESID 185 (R): H 8.489 8.489 8.000 0.489 RESID 186 (A): N 125.300 125.300 126.546 -1.246 RESID 186 (A): HA 3.637 3.637 3.843 -0.206 RESID 186 (A): CA 53.700 53.700 54.888 -1.188 RESID 186 (A): CB 14.628 14.628 18.919 -4.291 RESID 186 (A): H 8.729 8.729 8.328 0.401 RESID 187 (V): N 115.513 115.513 118.344 -2.831 RESID 187 (V): HA 3.045 3.045 2.070 0.975 RESID 187 (V): CA 60.352 60.352 65.386 -5.034 RESID 187 (V): CB 27.370 27.370 31.189 -3.819 RESID 187 (V): H 8.821 8.821 7.564 1.257 RESID 188 (E): N 120.347 120.347 118.192 2.155 RESID 188 (E): HA 3.681 3.681 3.875 -0.194 RESID 188 (E): CA 55.270 55.270 58.330 -3.060 RESID 188 (E): H 6.242 6.242 7.440 -1.198 RESID 189 (L): N 119.337 119.337 121.181 -1.844 RESID 189 (L): HA 3.778 3.778 4.002 -0.224 RESID 189 (L): CA 54.688 54.688 57.864 -3.176 RESID 189 (L): CB 37.744 37.744 41.717 -3.973 RESID 189 (L): H 7.636 7.636 7.771 -0.135 RESID 190 (A): N 118.085 118.085 120.612 -2.527 RESID 190 (A): HA 3.663 3.663 4.037 -0.374 RESID 190 (A): CA 52.445 52.445 54.725 -2.280 RESID 190 (A): CB 15.400 15.400 18.600 -3.200 RESID 190 (A): H 8.230 8.230 7.488 0.742 RESID 191 (M): N 115.808 115.808 117.603 -1.795 RESID 191 (M): HA 3.965 3.965 4.285 -0.320 RESID 191 (M): CA 55.656 55.656 57.809 -2.153 RESID 191 (M): CB 28.888 28.888 32.037 -3.149 RESID 191 (M): H 7.938 7.938 7.365 0.573 RESID 192 (I): N 120.537 120.537 121.159 -0.622 RESID 192 (I): HA 3.637 3.637 3.964 -0.327 RESID 192 (I): CA 62.175 62.175 64.859 -2.683 RESID 192 (I): CB 35.991 35.991 38.171 -2.180 RESID 192 (I): H 8.304 8.304 7.844 0.460 RESID 193 (M): N 115.619 115.619 116.753 -1.134 RESID 193 (M): HA 4.426 4.426 4.476 -0.050 RESID 193 (M): CA 54.156 54.156 56.706 -2.550 RESID 193 (M): CB 28.556 28.556 31.307 -2.751 RESID 193 (M): H 7.742 7.742 7.652 0.090 RESID 194 (D): N 122.357 122.357 119.060 3.297 RESID 194 (D): HA 4.329 4.329 4.726 -0.397 RESID 194 (D): CA 55.200 55.200 56.276 -1.076 RESID 194 (D): CB 39.850 39.850 41.129 -1.278 RESID 194 (D): H 8.895 8.895 7.965 0.930 RESID 195 (R): N 118.759 118.759 119.163 -0.404 RESID 195 (R): HA 4.030 4.030 4.311 -0.281 RESID 195 (R): CA 55.629 55.629 57.247 -1.618 RESID 195 (R): CB 26.909 26.909 30.412 -3.502 RESID 195 (R): H 7.901 7.901 7.698 0.203 RESID 196 (L): N 117.379 117.379 118.100 -0.721 RESID 196 (L): HA 3.876 3.876 4.227 -0.351 RESID 196 (L): CA 54.184 54.184 55.760 -1.576 RESID 196 (L): CB 39.517 39.517 42.744 -3.227 RESID 196 (L): H 7.296 7.296 7.699 -0.403 RESID 197 (Y): N 114.500 114.500 115.666 -1.166 RESID 197 (Y): HA 4.883 4.883 4.640 0.243 RESID 197 (Y): CA 54.949 54.949 58.540 -3.591 RESID 197 (Y): CB 39.000 39.000 40.696 -1.696 RESID 197 (Y): H 8.043 8.043 8.017 0.026 RESID 198 (G): N 110.963 110.963 107.751 3.212 RESID 198 (G): CA 41.400 41.400 45.729 -4.329 RESID 198 (G): H 8.175 8.175 7.989 0.186 RESID 199 (G): N 99.575 99.575 106.883 -7.308 RESID 199 (G): CA 44.301 44.301 45.833 -1.532 RESID 199 (G): H 7.858 7.858 8.567 -0.709 RESID 200 (V): N 121.490 121.490 117.656 3.834 RESID 200 (V): HA 3.786 3.786 3.566 0.220 RESID 200 (V): CA 61.540 61.540 63.938 -2.398 RESID 200 (V): H 8.190 8.190 7.655 0.535 RESID 201 (C): N 120.400 120.400 122.730 -2.330 RESID 201 (C): HA 5.031 5.031 4.561 0.470 RESID 201 (C): CA 53.600 53.600 57.690 -4.090 RESID 201 (C): CB 26.706 26.706 30.156 -3.450 RESID 201 (C): H 9.276 9.276 8.668 0.608 RESID 202 (Y): N 127.221 127.221 120.521 6.700 RESID 202 (Y): HA 5.293 5.293 5.240 0.053 RESID 202 (Y): CA 54.200 54.200 57.133 -2.933 RESID 202 (Y): CB 39.700 39.700 42.102 -2.402 RESID 202 (Y): H 7.854 7.854 7.818 0.036 RESID 203 (A): N 128.063 128.063 124.688 3.375 RESID 203 (A): CB 20.893 20.893 22.716 -1.823 RESID 203 (A): H 8.249 8.249 8.151 0.098 RESID 204 (G): N 106.826 106.826 106.093 0.733 RESID 204 (G): CA 41.300 41.300 45.688 -4.388 RESID 204 (G): H 8.896 8.896 7.946 0.950 RESID 205 (I): N 121.973 121.973 120.064 1.909 RESID 205 (I): HA 3.636 3.636 4.241 -0.605 RESID 205 (I): CA 53.824 53.824 60.472 -6.648 RESID 205 (I): CB 36.219 36.219 39.147 -2.928 RESID 205 (I): H 8.983 8.983 7.876 1.107 RESID 206 (D): N 129.096 129.096 126.461 2.635 RESID 206 (D): CB 37.356 37.356 41.938 -4.582 RESID 206 (D): H 8.867 8.867 8.142 0.725 RESID 207 (T): N 112.733 112.733 113.703 -0.970 RESID 207 (T): CB 69.138 69.138 72.561 -3.423 RESID 207 (T): H 8.198 8.198 8.221 -0.023 RESID 208 (D): N 122.752 122.752 119.758 2.994 RESID 208 (D): CB 38.600 38.600 44.783 -6.183 RESID 208 (D): H 8.705 8.705 8.392 0.313 RESID 209 (P): HA 4.385 4.385 4.476 -0.091 RESID 209 (P): CA 61.536 61.536 64.096 -2.560 RESID 210 (E): N 117.877 117.877 117.770 0.107 RESID 210 (E): HA 4.312 4.312 4.307 0.005 RESID 210 (E): CA 55.400 55.400 57.173 -1.773 RESID 210 (E): CB 27.400 27.400 30.835 -3.435 RESID 210 (E): H 7.912 7.912 8.432 -0.520 RESID 211 (L): N 118.725 118.725 119.288 -0.563 RESID 211 (L): HA 4.475 4.475 4.493 -0.018 RESID 211 (L): CA 51.300 51.300 54.393 -3.093 RESID 211 (L): H 9.869 9.869 8.153 1.716 RESID 212 (K): N 120.489 120.489 115.546 4.943 RESID 212 (K): HA 4.166 4.166 4.111 0.055 RESID 212 (K): CA 53.370 53.370 57.246 -3.876 RESID 212 (K): H 8.177 8.177 7.897 0.280 RESID 213 (Y): N 119.084 119.084 113.515 5.569 RESID 213 (Y): H 7.624 7.624 7.712 -0.088 RESID 214 (P): HA 4.526 4.526 4.457 0.069 RESID 214 (P): CA 60.514 60.514 62.021 -1.507 RESID 215 (K): N 119.227 119.227 120.727 -1.500 RESID 215 (K): HA 4.380 4.380 3.950 0.430 RESID 215 (K): CA 52.600 52.600 55.408 -2.808 RESID 215 (K): CB 30.856 30.856 32.806 -1.950 RESID 215 (K): H 8.486 8.486 8.454 0.032 RESID 216 (G): N 108.763 108.763 107.881 0.882 RESID 216 (G): CA 42.800 42.800 44.497 -1.697 RESID 216 (G): H 8.239 8.239 7.553 0.686 RESID 217 (A): N 121.000 121.000 122.716 -1.716 RESID 217 (A): HA 4.959 4.959 3.775 1.184 RESID 217 (A): CA 47.923 47.923 53.343 -5.420 RESID 217 (A): CB 20.406 20.406 19.116 1.290 RESID 217 (A): H 7.579 7.579 8.246 -0.667 RESID 218 (G): N 106.354 106.354 104.709 1.645 RESID 218 (G): CA 42.433 42.433 44.847 -2.414 RESID 218 (G): H 8.564 8.564 7.808 0.756 RESID 219 (R): N 118.822 118.822 117.351 1.471 RESID 219 (R): HA 5.571 5.571 5.326 0.245 RESID 219 (R): CA 51.556 51.556 54.382 -2.826 RESID 219 (R): CB 32.156 32.156 34.461 -2.305 RESID 219 (R): H 9.130 9.130 8.737 0.393 RESID 220 (V): N 118.600 118.600 119.489 -0.889 RESID 220 (V): CB 31.980 31.980 36.643 -4.663 RESID 220 (V): H 8.255 8.255 8.637 -0.382 RESID 221 (A): N 129.942 129.942 126.035 3.907 RESID 221 (A): HA 5.255 5.255 5.546 -0.291 RESID 221 (A): CA 47.541 47.541 49.707 -2.166 RESID 221 (A): CB 19.670 19.670 22.844 -3.174 RESID 221 (A): H 9.174 9.174 8.986 0.188 RESID 222 (F): N 120.412 120.412 118.379 2.033 RESID 222 (F): HA 5.576 5.576 5.242 0.334 RESID 222 (F): CA 53.756 53.756 56.453 -2.697 RESID 222 (F): CB 40.012 40.012 43.554 -3.542 RESID 222 (F): H 8.593 8.593 8.562 0.031 RESID 223 (S): N 113.626 113.626 115.045 -1.419 RESID 223 (S): HA 4.571 4.571 4.538 0.033 RESID 223 (S): CA 54.656 54.656 58.923 -4.267 RESID 223 (S): CB 61.500 61.500 64.061 -2.561 RESID 223 (S): H 10.174 10.174 8.726 1.448 RESID 224 (N): N 116.627 116.627 119.580 -2.953 RESID 224 (N): HA 5.065 5.065 5.016 0.049 RESID 224 (N): CA 49.080 49.080 52.885 -3.805 RESID 224 (N): CB 39.400 39.400 41.724 -2.324 RESID 224 (N): H 7.408 7.408 7.956 -0.548 RESID 226 (Q): N 119.285 119.285 120.147 -0.862 RESID 226 (Q): HA 3.963 3.963 4.286 -0.323 RESID 226 (Q): CA 56.956 56.956 58.416 -1.460 RESID 226 (Q): CB 24.619 24.619 28.121 -3.502 RESID 226 (Q): H 8.333 8.333 8.522 -0.189 RESID 227 (S): N 119.603 119.603 114.724 4.879 RESID 227 (S): HA 3.980 3.980 4.143 -0.163 RESID 227 (S): CA 59.900 59.900 61.145 -1.245 RESID 227 (S): H 8.552 8.552 8.391 0.161 RESID 228 (Y): N 119.238 119.238 123.189 -3.951 RESID 228 (Y): HA 3.092 3.092 3.709 -0.617 RESID 228 (Y): CA 57.647 57.647 60.554 -2.907 RESID 228 (Y): CB 35.000 35.000 38.216 -3.216 RESID 228 (Y): H 6.406 6.406 7.398 -0.992 RESID 229 (I): N 117.976 117.976 114.239 3.737 RESID 229 (I): HA 3.305 3.305 3.306 -0.001 RESID 229 (I): CA 59.555 59.555 62.951 -3.396 RESID 229 (I): CB 33.770 33.770 37.447 -3.677 RESID 229 (I): H 8.335 8.335 7.284 1.051 RESID 230 (A): N 125.103 125.103 120.232 4.871 RESID 230 (A): HA 3.843 3.843 4.145 -0.302 RESID 230 (A): CA 51.974 51.974 53.740 -1.766 RESID 230 (A): CB 14.870 14.870 18.333 -3.463 RESID 230 (A): H 7.846 7.846 7.327 0.519 RESID 231 (A): N 121.300 121.300 121.087 0.213 RESID 231 (A): HA 2.892 2.892 3.456 -0.564 RESID 231 (A): CA 51.377 51.377 53.613 -2.236 RESID 231 (A): CB 15.256 15.256 19.356 -4.100 RESID 231 (A): H 7.089 7.089 7.053 0.036 RESID 232 (I): N 110.635 110.635 111.453 -0.818 RESID 232 (I): HA 3.606 3.606 4.216 -0.610 RESID 232 (I): CA 59.771 59.771 60.451 -0.680 RESID 232 (I): CB 34.000 34.000 36.998 -2.998 RESID 232 (I): H 7.622 7.622 7.162 0.460 RESID 233 (S): N 116.296 116.296 116.255 0.041 RESID 233 (S): HA 4.114 4.114 4.262 -0.148 RESID 233 (S): CA 57.670 57.670 59.074 -1.404 RESID 233 (S): CB 59.844 59.844 63.718 -3.874 RESID 233 (S): H 7.870 7.870 7.648 0.222 RESID 234 (A): N 124.630 124.630 122.084 2.546 RESID 234 (A): HA 4.325 4.325 4.507 -0.182 RESID 234 (A): CA 50.156 50.156 51.638 -1.482 RESID 234 (A): CB 15.990 15.990 20.461 -4.471 RESID 234 (A): H 7.149 7.149 7.234 -0.085 RESID 235 (R): N 114.759 114.759 119.854 -5.095 RESID 235 (R): HA 3.765 3.765 3.955 -0.190 RESID 235 (R): CA 57.750 57.750 58.023 -0.273 RESID 235 (R): CB 26.700 26.700 30.658 -3.958 RESID 235 (R): H 7.422 7.422 8.524 -1.102 RESID 236 (F): N 117.014 117.014 115.766 1.248 RESID 236 (F): HA 5.663 5.663 5.358 0.305 RESID 236 (F): CA 52.925 52.925 56.272 -3.347 RESID 236 (F): CB 38.604 38.604 40.451 -1.847 RESID 236 (F): H 8.421 8.421 7.658 0.763 RESID 237 (V): N 120.780 120.780 120.797 -0.017 RESID 237 (V): HA 4.319 4.319 4.431 -0.112 RESID 237 (V): CA 57.200 57.200 60.933 -3.733 RESID 237 (V): CB 32.790 32.790 32.365 0.425 RESID 237 (V): H 8.742 8.742 8.012 0.730 RESID 238 (Q): N 126.744 126.744 119.834 6.910 RESID 238 (Q): HA 4.413 4.413 4.608 -0.195 RESID 238 (Q): CA 51.800 51.800 55.393 -3.593 RESID 238 (Q): CB 24.970 24.970 29.995 -5.025 RESID 238 (Q): H 8.605 8.605 8.191 0.414 RESID 239 (L): N 128.655 128.655 122.115 6.540 RESID 239 (L): HA 4.278 4.278 4.699 -0.421 RESID 239 (L): CA 51.400 51.400 53.659 -2.259 RESID 239 (L): CB 38.950 38.950 41.854 -2.904 RESID 239 (L): H 9.109 9.109 8.444 0.665 RESID 240 (Q): N 123.073 123.073 118.345 4.728 RESID 240 (Q): HA 5.158 5.158 4.540 0.618 RESID 240 (Q): CA 51.336 51.336 56.525 -5.189 RESID 240 (Q): CB 27.440 27.440 29.627 -2.187 RESID 240 (Q): H 7.914 7.914 7.638 0.276 RESID 241 (H): N 124.563 124.563 120.457 4.106 RESID 241 (H): HA 4.474 4.474 4.673 -0.199 RESID 241 (H): CA 53.544 53.544 55.911 -2.367 RESID 241 (H): CB 29.380 29.380 31.877 -2.497 RESID 241 (H): H 8.410 8.410 8.453 -0.043 RESID 243 (E): HA 4.184 4.184 4.061 0.123 RESID 243 (E): CA 53.556 53.556 58.498 -4.941 RESID 244 (I): N 122.000 122.000 118.319 3.681 RESID 244 (I): CB 34.812 34.812 41.900 -7.088 RESID 244 (I): H 8.175 8.175 7.432 0.743 RESID 245 (D): N 128.457 128.457 125.651 2.806 RESID 245 (D): HA 5.239 5.239 4.895 0.344 RESID 245 (D): CA 50.399 50.399 53.690 -3.291 RESID 245 (D): CB 38.200 38.200 43.087 -4.886 RESID 245 (D): H 8.367 8.367 8.252 0.115 RESID 246 (K): N 124.528 124.528 121.740 2.788 RESID 246 (K): HA 4.604 4.604 4.652 -0.048 RESID 246 (K): CA 51.500 51.500 55.090 -3.590 RESID 246 (K): CB 33.700 33.700 36.303 -2.603 RESID 246 (K): H 8.604 8.604 8.113 0.491 RESID 247 (R): N 127.781 127.781 118.993 8.788 RESID 247 (R): HA 4.817 4.817 5.020 -0.203 RESID 247 (R): CA 53.000 53.000 55.019 -2.019 RESID 247 (R): CB 28.125 28.125 33.410 -5.285 RESID 247 (R): H 8.563 8.563 8.419 0.144 RESID 248 (V): N 121.150 121.150 118.826 2.324 RESID 248 (V): HA 4.909 4.909 4.407 0.502 RESID 248 (V): CA 56.105 56.105 61.129 -5.024 RESID 248 (V): CB 30.376 30.376 36.486 -6.110 RESID 248 (V): H 9.122 9.122 8.642 0.480 RESID 249 (E): N 121.810 121.810 124.054 -2.244 RESID 249 (E): HA 5.024 5.024 4.896 0.128 RESID 249 (E): CA 51.188 51.188 54.514 -3.326 RESID 249 (E): CB 29.344 29.344 31.609 -2.265 RESID 249 (E): H 8.178 8.178 8.039 0.139 RESID 250 (V): N 124.485 124.485 119.059 5.426 RESID 250 (V): HA 5.101 5.101 5.260 -0.159 RESID 250 (V): CA 57.286 57.286 59.133 -1.847 RESID 250 (V): CB 30.926 30.926 35.250 -4.324 RESID 250 (V): H 9.034 9.034 7.903 1.131 RESID 251 (K): N 123.500 123.500 118.263 5.237 RESID 251 (K): HA 4.954 4.954 4.897 0.057 RESID 251 (K): CA 50.134 50.134 53.191 -3.057 RESID 251 (K): CB 31.500 31.500 32.668 -1.168 RESID 251 (K): H 8.909 8.909 8.579 0.330 RESID 252 (P): HA 4.559 4.559 4.589 -0.030 RESID 252 (P): CA 61.000 61.000 63.611 -2.611 RESID 252 (P): CB 29.156 29.156 31.834 -2.678 RESID 253 (Y): N 124.363 124.363 126.907 -2.544 RESID 253 (Y): HA 4.433 4.433 4.414 0.019 RESID 253 (Y): CA 56.244 56.244 59.679 -3.435 RESID 253 (Y): CB 37.156 37.156 39.737 -2.581 RESID 253 (Y): H 8.558 8.558 8.349 0.209 RESID 254 (V): HA 3.956 3.956 4.135 -0.179 RESID 254 (V): CA 58.105 58.105 60.965 -2.860 RESID 254 (V): CB 29.956 29.956 34.006 -4.050 N HA C CA CB H RESID 58 (E): 2.669 ----- ----- ----- ----- -0.263 RESID 59 (R): 5.930 ----- ----- ----- ----- 0.582 RESID 60 (V): 9.397 -0.142 ----- -3.655 -2.485 0.691 RESID 61 (E): 7.479 -0.319 ----- -1.614 -3.113 0.350 RESID 62 (R): ----- ----- ----- ----- -0.566 ----- RESID 63 (Y): -1.943 0.883 ----- -4.028 -2.703 0.332 RESID 64 (S): -4.393 ----- ----- ----- ----- 0.358 RESID 65 (R): 5.483 -0.344 ----- -0.555 -3.052 0.141 RESID 66 (K): 0.582 -0.207 ----- -3.222 ----- 0.878 RESID 67 (V): 2.519 -0.150 ----- -3.068 -2.746 0.749 RESID 68 (F): -2.224 ----- ----- ----- -4.161 -1.456 RESID 69 (V): 3.939 0.376 ----- -3.132 -3.722 -0.661 RESID 70 (G): -3.456 ----- ----- ----- ----- 1.168 RESID 71 (G): 2.033 ----- ----- -2.664 ----- -0.603 RESID 72 (L): ----- -0.293 ----- -3.823 ----- ----- RESID 74 (P): ----- -0.188 ----- -2.291 ----- ----- RESID 75 (D): -2.451 -0.091 ----- -7.318 -4.378 0.140 RESID 76 (I): -0.444 ----- ----- ----- -0.408 -0.904 RESID 77 (D): 4.296 0.025 ----- -4.423 -2.696 0.182 RESID 78 (E): -0.827 -0.190 ----- -2.599 -0.071 -0.253 RESID 79 (D): 5.039 0.043 ----- -2.062 -3.645 0.706 RESID 80 (E): 3.466 0.041 ----- -2.487 -2.992 0.710 RESID 81 (I): 7.556 -0.577 ----- -0.737 -2.724 1.374 RESID 82 (T): -0.496 -0.533 ----- -1.113 -3.208 0.763 RESID 83 (A): -1.201 -0.574 ----- -1.654 -3.273 0.959 RESID 84 (S): -1.612 -0.005 ----- -2.783 -3.321 0.285 RESID 85 (F): -3.964 0.170 ----- -2.646 -0.044 -0.421 RESID 86 (R): 0.662 ----- ----- ----- -3.901 -0.253 RESID 87 (R): -0.952 -0.025 ----- -3.842 -4.021 0.155 RESID 88 (F): 0.279 -0.233 ----- -1.536 -3.639 0.043 RESID 89 (G): 3.775 ----- ----- -2.651 ----- 0.148 RESID 90 (P): ----- -0.242 ----- -2.439 -3.219 ----- RESID 91 (L): 3.193 0.679 ----- -0.936 -4.144 0.048 RESID 92 (I): 4.900 -0.287 ----- -2.419 -2.614 -0.314 RESID 93 (V): 2.713 ----- ----- ----- -4.199 0.145 RESID 94 (D): -0.029 ----- ----- ----- -1.800 0.140 RESID 95 (W): 1.129 ----- ----- ----- ----- -0.152 RESID 98 (K): 1.532 -0.158 ----- 0.450 ----- 0.522 RESID 99 (A): ----- -0.384 ----- -0.504 -5.174 ----- RESID 100 (E): -3.120 -0.065 ----- -2.711 ----- -0.537 RESID 104 (Y): 4.489 ----- ----- ----- ----- 0.931 RESID 105 (F): -0.570 0.893 ----- -7.325 -2.095 -1.035 RESID 108 (K): 3.532 ----- ----- ----- ----- 0.392 RESID 110 (Y): -1.244 0.471 ----- -4.171 ----- -0.040 RESID 111 (A): -3.040 -0.057 ----- -3.858 -3.393 -0.125 RESID 112 (F): -1.276 0.055 ----- -4.560 -3.875 0.931 RESID 113 (L): -1.862 -0.570 ----- -5.394 -5.352 -0.096 RESID 114 (L): 2.918 ----- ----- ----- -8.182 0.074 RESID 115 (F): 4.568 0.335 ----- -1.070 -6.254 -0.037 RESID 116 (Q): 3.291 -0.511 ----- -0.886 -3.187 -0.902 RESID 117 (D): -2.310 0.082 ----- -3.968 -1.552 0.707 RESID 118 (E): 5.062 -0.438 ----- -0.493 ----- 0.500 RESID 119 (S): 4.439 ----- ----- ----- -3.053 0.911 RESID 120 (S): 1.255 -0.201 ----- -3.039 -2.769 0.122 RESID 121 (V): 3.110 0.853 ----- -6.181 -3.285 0.009 RESID 122 (Q): -3.161 -0.207 ----- -2.849 -2.927 -0.499 RESID 123 (A): -1.212 0.049 ----- -2.772 -3.621 -0.259 RESID 124 (L): 6.475 0.158 ----- -2.644 -3.474 0.410 RESID 125 (I): 4.259 -0.510 ----- 0.092 -3.464 1.064 RESID 126 (D): -1.042 -0.265 ----- -1.387 -4.486 0.590 RESID 127 (A): -0.898 -0.146 ----- -3.024 -1.002 -0.451 RESID 128 (C): 1.644 -0.752 ----- 2.385 -3.667 0.107 RESID 129 (I): 0.352 -0.058 ----- -3.453 -2.111 0.676 RESID 130 (E): 5.543 0.433 ----- -3.386 -5.186 0.017 RESID 131 (E): 5.904 -0.144 ----- -2.703 0.048 0.210 RESID 132 (D): ----- 0.013 ----- -2.685 -2.735 ----- RESID 133 (G): 0.110 ----- ----- -2.787 ----- 0.956 RESID 134 (K): 3.043 -0.462 ----- -2.755 ----- 0.424 RESID 135 (L): 4.637 0.263 ----- -3.403 -5.667 0.323 RESID 136 (Y): 1.089 0.220 ----- -3.511 -2.274 1.011 RESID 137 (L): 1.365 ----- ----- ----- -2.991 -0.173 RESID 138 (C): 2.847 0.150 ----- -1.618 -4.270 -0.050 RESID 139 (V): 3.310 0.130 ----- -4.754 ----- -0.654 RESID 140 (S): -0.057 1.273 ----- -5.630 1.319 -0.543 RESID 141 (S): 8.170 ----- ----- ----- ----- 1.502 RESID 142 (P): ----- -0.161 ----- -1.975 ----- ----- RESID 143 (T): -9.016 0.102 ----- -5.452 -1.809 -0.682 RESID 144 (I): 7.710 -0.143 ----- -1.959 -3.526 0.092 RESID 145 (K): 5.736 0.444 ----- -7.418 -2.830 0.044 RESID 146 (D): 8.406 -0.835 ----- -1.317 -6.524 1.236 RESID 147 (K): 0.402 ----- ----- ----- ----- 0.466 RESID 148 (P): ----- ----- ----- ----- -2.836 ----- RESID 149 (V): 2.125 0.662 ----- -4.362 -2.920 0.936 RESID 150 (Q): 0.746 ----- ----- ----- -5.265 0.337 RESID 151 (I): 8.949 ----- ----- ----- -6.279 0.656 RESID 152 (R): 0.384 0.424 ----- -3.671 ----- 0.598 RESID 153 (P): ----- 0.489 ----- -3.750 -2.610 ----- RESID 154 (W): 2.536 0.381 ----- -4.022 ----- 2.580 RESID 155 (N): 8.739 -0.055 ----- -2.426 -5.493 0.962 RESID 156 (L): 1.539 -0.321 ----- -1.198 -1.972 -0.071 RESID 157 (S): -4.665 -0.336 ----- -1.161 -4.103 0.397 RESID 158 (D): -1.223 0.087 ----- -1.420 -4.246 -0.446 RESID 159 (S): -5.008 -0.009 ----- -3.505 -2.700 -1.148 RESID 160 (D): 3.157 0.345 ----- -1.781 0.011 -0.257 RESID 161 (F): 2.905 ----- ----- ----- -4.747 0.402 RESID 162 (V): 9.223 -0.679 ----- -0.928 -6.761 0.656 RESID 163 (M): 4.956 -0.750 ----- -1.788 -2.434 -1.217 RESID 164 (D): -2.439 ----- ----- ----- -4.734 0.137 RESID 166 (S): 2.009 0.366 ----- -2.023 ----- 0.803 RESID 167 (Q): 0.773 ----- ----- ----- -1.852 -0.542 RESID 168 (P): ----- 0.007 ----- -4.732 -3.005 ----- RESID 169 (L): -1.231 -0.686 ----- -1.944 -6.805 0.007 RESID 170 (D): 4.676 0.039 ----- -5.546 -3.913 -0.092 RESID 171 (P): ----- -0.210 ----- -2.398 ----- ----- RESID 172 (R): -0.439 -0.153 ----- -2.129 -3.158 -0.066 RESID 173 (K): -1.543 -0.825 ----- -2.899 -3.611 -0.077 RESID 174 (T): 0.501 0.385 ----- -3.922 -5.603 0.051 RESID 175 (I): -5.394 0.328 ----- -2.901 -5.465 0.258 RESID 176 (F): -3.490 -0.234 ----- -2.097 -4.345 0.435 RESID 177 (V): 2.932 ----- ----- ----- -5.431 0.053 RESID 178 (G): 0.767 ----- ----- -2.708 ----- 0.458 RESID 179 (G): 3.761 ----- ----- -2.200 ----- -0.265 RESID 180 (V): 2.519 -0.973 ----- -1.767 -1.221 -0.774 RESID 184 (L): 0.331 -0.449 ----- -1.460 -3.494 -0.579 RESID 185 (R): 4.347 0.522 ----- -3.452 ----- 0.489 RESID 186 (A): -1.246 -0.206 ----- -1.188 -4.291 0.401 RESID 187 (V): -2.831 0.975 ----- -5.034 -3.819 1.257 RESID 188 (E): 2.155 -0.194 ----- -3.060 ----- -1.198 RESID 189 (L): -1.844 -0.224 ----- -3.176 -3.973 -0.135 RESID 190 (A): -2.527 -0.374 ----- -2.280 -3.200 0.742 RESID 191 (M): -1.795 -0.320 ----- -2.153 -3.149 0.573 RESID 192 (I): -0.622 -0.327 ----- -2.683 -2.180 0.460 RESID 193 (M): -1.134 -0.050 ----- -2.550 -2.751 0.090 RESID 194 (D): 3.297 -0.397 ----- -1.076 -1.278 0.930 RESID 195 (R): -0.404 -0.281 ----- -1.618 -3.502 0.203 RESID 196 (L): -0.721 -0.351 ----- -1.576 -3.227 -0.403 RESID 197 (Y): -1.166 0.243 ----- -3.591 -1.696 0.026 RESID 198 (G): 3.212 ----- ----- -4.329 ----- 0.186 RESID 199 (G): -7.308 ----- ----- -1.532 ----- -0.709 RESID 200 (V): 3.834 0.220 ----- -2.398 ----- 0.535 RESID 201 (C): -2.330 0.470 ----- -4.090 -3.450 0.608 RESID 202 (Y): 6.700 0.053 ----- -2.933 -2.402 0.036 RESID 203 (A): 3.375 ----- ----- ----- -1.823 0.098 RESID 204 (G): 0.733 ----- ----- -4.388 ----- 0.950 RESID 205 (I): 1.909 -0.605 ----- -6.648 -2.928 1.107 RESID 206 (D): 2.635 ----- ----- ----- -4.582 0.725 RESID 207 (T): -0.970 ----- ----- ----- -3.423 -0.023 RESID 208 (D): 2.994 ----- ----- ----- -6.183 0.313 RESID 209 (P): ----- -0.091 ----- -2.560 ----- ----- RESID 210 (E): 0.107 0.005 ----- -1.773 -3.435 -0.520 RESID 211 (L): -0.563 -0.018 ----- -3.093 ----- 1.716 RESID 212 (K): 4.943 0.055 ----- -3.876 ----- 0.280 RESID 213 (Y): 5.569 ----- ----- ----- ----- -0.088 RESID 214 (P): ----- 0.069 ----- -1.507 ----- ----- RESID 215 (K): -1.500 0.430 ----- -2.808 -1.950 0.032 RESID 216 (G): 0.882 ----- ----- -1.697 ----- 0.686 RESID 217 (A): -1.716 1.184 ----- -5.420 1.290 -0.667 RESID 218 (G): 1.645 ----- ----- -2.414 ----- 0.756 RESID 219 (R): 1.471 0.245 ----- -2.826 -2.305 0.393 RESID 220 (V): -0.889 ----- ----- ----- -4.663 -0.382 RESID 221 (A): 3.907 -0.291 ----- -2.166 -3.174 0.188 RESID 222 (F): 2.033 0.334 ----- -2.697 -3.542 0.031 RESID 223 (S): -1.419 0.033 ----- -4.267 -2.561 1.448 RESID 224 (N): -2.953 0.049 ----- -3.805 -2.324 -0.548 RESID 226 (Q): -0.862 -0.323 ----- -1.460 -3.502 -0.189 RESID 227 (S): 4.879 -0.163 ----- -1.245 ----- 0.161 RESID 228 (Y): -3.951 -0.617 ----- -2.907 -3.216 -0.992 RESID 229 (I): 3.737 -0.001 ----- -3.396 -3.677 1.051 RESID 230 (A): 4.871 -0.302 ----- -1.766 -3.463 0.519 RESID 231 (A): 0.213 -0.564 ----- -2.236 -4.100 0.036 RESID 232 (I): -0.818 -0.610 ----- -0.680 -2.998 0.460 RESID 233 (S): 0.041 -0.148 ----- -1.404 -3.874 0.222 RESID 234 (A): 2.546 -0.182 ----- -1.482 -4.471 -0.085 RESID 235 (R): -5.095 -0.190 ----- -0.273 -3.958 -1.102 RESID 236 (F): 1.248 0.305 ----- -3.347 -1.847 0.763 RESID 237 (V): -0.017 -0.112 ----- -3.733 0.425 0.730 RESID 238 (Q): 6.910 -0.195 ----- -3.593 -5.025 0.414 RESID 239 (L): 6.540 -0.421 ----- -2.259 -2.904 0.665 RESID 240 (Q): 4.728 0.618 ----- -5.189 -2.187 0.276 RESID 241 (H): 4.106 -0.199 ----- -2.367 -2.497 -0.043 RESID 243 (E): ----- 0.123 ----- -4.941 ----- ----- RESID 244 (I): 3.681 ----- ----- ----- -7.088 0.743 RESID 245 (D): 2.806 0.344 ----- -3.291 -4.886 0.115 RESID 246 (K): 2.788 -0.048 ----- -3.590 -2.603 0.491 RESID 247 (R): 8.788 -0.203 ----- -2.019 -5.285 0.144 RESID 248 (V): 2.324 0.502 ----- -5.024 -6.110 0.480 RESID 249 (E): -2.244 0.128 ----- -3.326 -2.265 0.139 RESID 250 (V): 5.426 -0.159 ----- -1.847 -4.324 1.131 RESID 251 (K): 5.237 0.057 ----- -3.057 -1.168 0.330 RESID 252 (P): ----- -0.030 ----- -2.611 -2.678 ----- RESID 253 (Y): -2.544 0.019 ----- -3.435 -2.581 0.209 RESID 254 (V): ----- -0.179 ----- -2.860 -4.050 ----- DATA CS_STAT_INFO N RMS: 3.760 ppm Count: 166 Average Difference: -1.474 +/- 3.469 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 160 Average Difference: 0.017 +/- 0.403 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: 3.186 ppm Count: 150 Average Difference: 2.808 +/- 1.510 ppm DATA CS_STAT_INFO CB RMS: 3.688 ppm Count: 140 Average Difference: 3.327 +/- 1.597 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 166 Average Difference: -0.213 +/- 0.614 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.468 35.468 41.004 -5.536 RESID 58 (E): N 120.363 120.363 117.997 2.366 RESID 58 (E): H 8.395 8.395 8.440 -0.045 RESID 59 (R): N 122.663 122.663 123.447 -0.784 RESID 59 (R): H 8.325 8.325 8.377 -0.052 RESID 60 (V): N 123.499 123.499 115.177 8.322 RESID 60 (V): HA 4.104 4.104 4.179 -0.075 RESID 60 (V): CA 58.633 58.633 62.353 -3.720 RESID 60 (V): CB 29.469 29.469 33.076 -3.607 RESID 60 (V): H 8.178 8.178 8.245 -0.067 RESID 61 (E): N 125.053 125.053 121.045 4.008 RESID 61 (E): HA 4.227 4.227 4.507 -0.280 RESID 61 (E): CA 53.560 53.560 56.933 -3.373 RESID 61 (E): CB 27.328 27.328 29.804 -2.476 RESID 61 (E): H 8.409 8.409 7.823 0.586 RESID 62 (R): CB 30.083 30.083 30.667 -0.584 RESID 63 (Y): N 119.617 119.617 118.749 0.868 RESID 63 (Y): HA 5.614 5.614 4.660 0.954 RESID 63 (Y): CA 53.400 53.400 57.229 -3.829 RESID 63 (Y): CB 39.590 39.590 42.293 -2.703 RESID 63 (Y): H 8.834 8.834 8.099 0.735 RESID 64 (S): N 111.147 111.147 116.308 -5.161 RESID 64 (S): H 8.671 8.671 8.638 0.033 RESID 65 (R): N 126.377 126.377 115.475 10.902 RESID 65 (R): HA 4.164 4.164 3.918 0.246 RESID 65 (R): CA 56.006 56.006 57.598 -1.592 RESID 65 (R): CB 27.010 27.010 28.387 -1.377 RESID 65 (R): H 8.962 8.962 8.253 0.709 RESID 66 (K): N 120.363 120.363 117.349 3.014 RESID 66 (K): HA 5.252 5.252 5.036 0.216 RESID 66 (K): CA 51.494 51.494 54.574 -3.080 RESID 66 (K): H 8.277 8.277 7.262 1.015 RESID 67 (V): N 127.169 127.169 122.977 4.192 RESID 67 (V): HA 4.381 4.381 4.474 -0.093 RESID 67 (V): CA 57.844 57.844 60.784 -2.940 RESID 67 (V): CB 32.834 32.834 35.729 -2.895 RESID 67 (V): H 9.393 9.393 8.210 1.183 RESID 68 (F): N 127.439 127.439 128.890 -1.451 RESID 68 (F): CB 37.094 37.094 41.818 -4.724 RESID 68 (F): H 7.479 7.479 8.881 -1.402 RESID 69 (V): N 126.365 126.365 123.245 3.120 RESID 69 (V): HA 5.053 5.053 4.722 0.331 RESID 69 (V): CA 56.056 56.056 59.572 -3.517 RESID 69 (V): CB 30.388 30.388 33.090 -2.702 RESID 69 (V): H 7.950 7.950 8.695 -0.745 RESID 70 (G): N 109.507 109.507 113.342 -3.835 RESID 70 (G): H 8.748 8.748 7.952 0.796 RESID 71 (G): N 110.130 110.130 107.371 2.759 RESID 71 (G): CA 42.756 42.756 45.436 -2.680 RESID 71 (G): H 7.877 7.877 8.470 -0.593 RESID 72 (L): HA 3.982 3.982 4.397 -0.415 RESID 72 (L): CA 50.088 50.088 53.067 -2.979 RESID 74 (P): HA 4.334 4.334 4.383 -0.049 RESID 74 (P): CA 60.614 60.614 64.364 -3.750 RESID 75 (D): N 114.536 114.536 116.327 -1.791 RESID 75 (D): HA 3.994 3.994 4.591 -0.597 RESID 75 (D): CA 48.860 48.860 54.800 -5.940 RESID 75 (D): CB 35.751 35.751 41.005 -5.254 RESID 75 (D): H 8.300 8.300 8.599 -0.299 RESID 76 (I): N 118.839 118.839 115.965 2.874 RESID 76 (I): CB 38.025 38.025 40.697 -2.672 RESID 76 (I): H 6.946 6.946 7.512 -0.566 RESID 77 (D): N 124.806 124.806 117.907 6.899 RESID 77 (D): HA 4.970 4.970 4.862 0.108 RESID 77 (D): CA 48.440 48.440 52.883 -4.443 RESID 77 (D): CB 39.635 39.635 42.241 -2.606 RESID 77 (D): H 8.119 8.119 8.193 -0.074 RESID 78 (E): N 117.942 117.942 120.390 -2.448 RESID 78 (E): HA 3.865 3.865 4.048 -0.183 RESID 78 (E): CA 57.450 57.450 59.852 -2.402 RESID 78 (E): CB 29.787 29.787 29.793 -0.006 RESID 78 (E): H 8.607 8.607 9.058 -0.451 RESID 79 (D): N 122.190 122.190 119.721 2.469 RESID 79 (D): HA 4.441 4.441 4.429 0.012 RESID 79 (D): CA 54.640 54.640 57.513 -2.873 RESID 79 (D): CB 36.730 36.730 40.991 -4.261 RESID 79 (D): H 8.580 8.580 8.862 -0.282 RESID 80 (E): N 123.463 123.463 119.344 4.119 RESID 80 (E): HA 4.251 4.251 4.185 0.066 RESID 80 (E): CA 55.610 55.610 59.061 -3.451 RESID 80 (E): CB 26.515 26.515 29.711 -3.196 RESID 80 (E): H 8.601 8.601 7.925 0.676 RESID 81 (I): N 122.290 122.290 114.268 8.022 RESID 81 (I): HA 3.592 3.592 4.145 -0.553 RESID 81 (I): CA 63.689 63.689 64.222 -0.533 RESID 81 (I): CB 35.100 35.100 37.435 -2.335 RESID 81 (I): H 8.857 8.857 7.471 1.386 RESID 82 (T): N 116.051 116.051 117.196 -1.145 RESID 82 (T): HA 3.669 3.669 4.145 -0.476 RESID 82 (T): CA 65.000 65.000 66.251 -1.251 RESID 82 (T): CB 65.353 65.353 68.308 -2.955 RESID 82 (T): H 8.528 8.528 8.374 0.154 RESID 83 (A): N 121.471 121.471 121.297 0.174 RESID 83 (A): HA 4.019 4.019 4.612 -0.593 RESID 83 (A): CA 51.995 51.995 53.336 -1.341 RESID 83 (A): CB 15.133 15.133 19.044 -3.910 RESID 83 (A): H 8.349 8.349 7.404 0.945 RESID 84 (S): N 113.400 113.400 114.136 -0.736 RESID 84 (S): HA 4.223 4.223 4.133 0.090 RESID 84 (S): CA 58.724 58.724 60.956 -2.232 RESID 84 (S): CB 60.389 60.389 63.722 -3.333 RESID 84 (S): H 7.833 7.833 7.600 0.233 RESID 85 (F): N 114.599 114.599 115.638 -1.039 RESID 85 (F): HA 4.963 4.963 4.967 -0.004 RESID 85 (F): CA 55.880 55.880 57.397 -1.517 RESID 85 (F): CB 38.832 38.832 40.256 -1.424 RESID 85 (F): H 7.496 7.496 7.617 -0.121 RESID 86 (R): N 121.909 121.909 121.721 0.188 RESID 86 (R): CB 25.880 25.880 30.177 -4.297 RESID 86 (R): H 8.271 8.271 7.908 0.363 RESID 87 (R): N 117.880 117.880 117.563 0.317 RESID 87 (R): HA 4.050 4.050 4.061 -0.011 RESID 87 (R): CA 54.220 54.220 57.853 -3.633 RESID 87 (R): CB 25.306 25.306 29.130 -3.824 RESID 87 (R): H 7.910 7.910 8.170 -0.260 RESID 88 (F): N 118.900 118.900 119.020 -0.120 RESID 88 (F): HA 4.562 4.562 4.772 -0.210 RESID 88 (F): CA 55.800 55.800 56.905 -1.105 RESID 88 (F): CB 35.200 35.200 38.286 -3.086 RESID 88 (F): H 7.683 7.683 7.464 0.219 RESID 89 (G): N 110.827 110.827 107.242 3.585 RESID 89 (G): CA 41.556 41.556 44.170 -2.614 RESID 89 (G): H 7.753 7.753 7.494 0.259 RESID 90 (P): HA 4.343 4.343 4.588 -0.245 RESID 90 (P): CA 60.550 60.550 63.001 -2.451 RESID 90 (P): CB 29.152 29.152 32.248 -3.096 RESID 91 (L): N 121.283 121.283 117.345 3.938 RESID 91 (L): HA 5.067 5.067 4.551 0.516 RESID 91 (L): CA 52.156 52.156 52.520 -0.365 RESID 91 (L): CB 40.629 40.629 44.238 -3.609 RESID 91 (L): H 8.126 8.126 8.050 0.076 RESID 92 (I): N 116.247 116.247 113.706 2.541 RESID 92 (I): HA 4.364 4.364 4.565 -0.201 RESID 92 (I): CA 56.826 56.826 59.777 -2.951 RESID 92 (I): CB 38.677 38.677 40.965 -2.288 RESID 92 (I): H 7.710 7.710 7.775 -0.065 RESID 93 (V): N 123.750 123.750 120.432 3.318 RESID 93 (V): CB 30.370 30.370 34.407 -4.037 RESID 93 (V): H 8.546 8.546 8.289 0.257 RESID 94 (D): N 125.735 125.735 126.139 -0.404 RESID 94 (D): CB 43.406 43.406 46.048 -2.642 RESID 94 (D): H 9.225 9.225 9.109 0.116 RESID 95 (W): N 117.467 117.467 116.453 1.014 RESID 95 (W): H 7.707 7.707 7.803 -0.096 RESID 98 (K): N 123.557 123.557 121.973 1.584 RESID 98 (K): HA 3.705 3.705 3.895 -0.190 RESID 98 (K): CA 57.056 57.056 56.784 0.272 RESID 98 (K): H 7.822 7.822 7.393 0.429 RESID 99 (A): HA 4.117 4.117 4.596 -0.479 RESID 99 (A): CA 50.970 50.970 50.823 0.147 RESID 99 (A): CB 15.188 15.188 20.954 -5.766 RESID 100 (E): N 116.700 116.700 119.477 -2.777 RESID 100 (E): HA 4.198 4.198 4.356 -0.158 RESID 100 (E): CA 54.314 54.314 56.563 -2.249 RESID 100 (E): H 8.119 8.119 8.652 -0.533 RESID 104 (Y): N 122.500 122.500 116.872 5.628 RESID 104 (Y): H 8.486 8.486 6.836 1.650 RESID 105 (F): N 118.022 118.022 119.773 -1.751 RESID 105 (F): HA 5.030 5.030 4.822 0.208 RESID 105 (F): CA 50.300 50.300 55.203 -4.903 RESID 105 (F): CB 37.016 37.016 42.346 -5.330 RESID 105 (F): H 7.588 7.588 8.366 -0.778 RESID 108 (K): N 117.363 117.363 116.342 1.021 RESID 108 (K): H 8.111 8.111 7.773 0.338 RESID 110 (Y): N 115.171 115.171 117.475 -2.304 RESID 110 (Y): HA 5.311 5.311 5.150 0.161 RESID 110 (Y): CA 51.644 51.644 55.568 -3.924 RESID 110 (Y): H 7.051 7.051 7.280 -0.229 RESID 111 (A): N 118.700 118.700 121.864 -3.164 RESID 111 (A): HA 4.326 4.326 4.263 0.063 RESID 111 (A): CA 47.220 47.220 50.854 -3.634 RESID 111 (A): CB 19.236 19.236 22.700 -3.464 RESID 111 (A): H 8.436 8.436 8.644 -0.208 RESID 112 (F): N 114.117 114.117 115.254 -1.137 RESID 112 (F): HA 5.427 5.427 5.399 0.028 RESID 112 (F): CA 52.500 52.500 56.959 -4.459 RESID 112 (F): CB 38.500 38.500 42.117 -3.617 RESID 112 (F): H 9.209 9.209 8.199 1.010 RESID 113 (L): N 120.873 120.873 122.764 -1.891 RESID 113 (L): HA 4.370 4.370 4.983 -0.613 RESID 113 (L): CA 49.200 49.200 54.516 -5.316 RESID 113 (L): CB 38.310 38.310 43.687 -5.377 RESID 113 (L): H 9.245 9.245 9.081 0.164 RESID 114 (L): N 124.400 124.400 121.348 3.052 RESID 114 (L): CB 37.230 37.230 45.115 -7.885 RESID 114 (L): H 8.883 8.883 8.745 0.138 RESID 115 (F): N 124.600 124.600 119.371 5.229 RESID 115 (F): HA 5.162 5.162 4.908 0.254 RESID 115 (F): CA 56.500 56.500 56.973 -0.473 RESID 115 (F): CB 36.456 36.456 43.153 -6.697 RESID 115 (F): H 8.607 8.607 8.195 0.412 RESID 116 (Q): N 121.736 121.736 117.958 3.778 RESID 116 (Q): HA 3.997 3.997 4.509 -0.512 RESID 116 (Q): CA 55.601 55.601 55.975 -0.374 RESID 116 (Q): CB 26.912 26.912 30.608 -3.696 RESID 116 (Q): H 8.183 8.183 8.786 -0.603 RESID 117 (D): N 117.409 117.409 119.459 -2.050 RESID 117 (D): HA 5.042 5.042 4.906 0.136 RESID 117 (D): CA 49.600 49.600 53.101 -3.501 RESID 117 (D): CB 41.779 41.779 44.420 -2.642 RESID 117 (D): H 8.982 8.982 7.726 1.256 RESID 118 (E): N 125.844 125.844 120.365 5.479 RESID 118 (E): HA 3.825 3.825 4.319 -0.494 RESID 118 (E): CA 57.140 57.140 58.241 -1.101 RESID 118 (E): H 9.323 9.323 8.808 0.515 RESID 119 (S): N 115.927 115.927 114.300 1.627 RESID 119 (S): CB 60.690 60.690 62.965 -2.275 RESID 119 (S): H 8.950 8.950 8.394 0.556 RESID 120 (S): N 119.663 119.663 117.586 2.077 RESID 120 (S): HA 4.149 4.149 4.355 -0.206 RESID 120 (S): CA 58.700 58.700 61.598 -2.898 RESID 120 (S): CB 60.644 60.644 63.519 -2.875 RESID 120 (S): H 7.714 7.714 7.477 0.237 RESID 121 (V): N 120.000 120.000 117.765 2.235 RESID 121 (V): HA 4.155 4.155 3.252 0.903 RESID 121 (V): CA 58.606 58.606 64.594 -5.988 RESID 121 (V): CB 27.800 27.800 30.803 -3.003 RESID 121 (V): H 7.434 7.434 7.030 0.404 RESID 122 (Q): N 117.037 117.037 119.751 -2.714 RESID 122 (Q): HA 3.693 3.693 3.909 -0.216 RESID 122 (Q): CA 55.360 55.360 58.047 -2.687 RESID 122 (Q): CB 25.100 25.100 28.104 -3.004 RESID 122 (Q): H 7.202 7.202 7.377 -0.175 RESID 123 (A): N 120.136 120.136 121.350 -1.214 RESID 123 (A): HA 4.127 4.127 4.092 0.035 RESID 123 (A): CA 51.920 51.920 54.643 -2.723 RESID 123 (A): CB 15.072 15.072 18.642 -3.570 RESID 123 (A): H 7.235 7.235 7.382 -0.147 RESID 124 (L): N 120.600 120.600 113.491 7.109 RESID 124 (L): HA 2.672 2.672 2.581 0.091 RESID 124 (L): CA 54.105 54.105 56.304 -2.200 RESID 124 (L): CB 37.712 37.712 41.512 -3.800 RESID 124 (L): H 7.532 7.532 6.965 0.567 RESID 125 (I): N 120.369 120.369 115.352 5.017 RESID 125 (I): HA 3.446 3.446 4.014 -0.568 RESID 125 (I): CA 62.644 62.644 61.867 0.777 RESID 125 (I): CB 34.600 34.600 38.514 -3.914 RESID 125 (I): H 8.089 8.089 6.990 1.099 RESID 126 (D): N 118.733 118.733 120.241 -1.508 RESID 126 (D): HA 4.359 4.359 4.618 -0.259 RESID 126 (D): CA 53.444 53.444 55.017 -1.573 RESID 126 (D): CB 37.500 37.500 41.995 -4.495 RESID 126 (D): H 8.172 8.172 7.581 0.591 RESID 127 (A): N 120.815 120.815 121.469 -0.654 RESID 127 (A): HA 4.473 4.473 4.641 -0.168 RESID 127 (A): CA 49.200 49.200 51.762 -2.562 RESID 127 (A): CB 17.602 17.602 18.766 -1.164 RESID 127 (A): H 7.514 7.514 7.745 -0.231 RESID 128 (C): N 116.900 116.900 116.274 0.626 RESID 128 (C): HA 4.559 4.559 5.301 -0.742 RESID 128 (C): CA 58.550 58.550 56.527 2.023 RESID 128 (C): CB 26.751 26.751 30.880 -4.129 RESID 128 (C): H 7.384 7.384 7.314 0.070 RESID 129 (I): N 121.600 121.600 120.651 0.949 RESID 129 (I): HA 4.309 4.309 4.403 -0.094 RESID 129 (I): CA 57.200 57.200 60.064 -2.864 RESID 129 (I): CB 36.637 36.637 39.063 -2.426 RESID 129 (I): H 9.127 9.127 8.813 0.314 RESID 130 (E): N 127.148 127.148 121.750 5.398 RESID 130 (E): HA 5.464 5.464 4.941 0.523 RESID 130 (E): CA 51.462 51.462 55.186 -3.724 RESID 130 (E): CB 28.314 28.314 32.983 -4.669 RESID 130 (E): H 8.508 8.508 8.633 -0.125 RESID 131 (E): N 127.311 127.311 122.172 5.139 RESID 131 (E): HA 4.571 4.571 4.596 -0.025 RESID 131 (E): CA 52.800 52.800 55.742 -2.942 RESID 131 (E): CB 29.552 29.552 29.606 -0.054 RESID 131 (E): H 9.245 9.245 8.773 0.472 RESID 132 (D): HA 4.324 4.324 4.380 -0.056 RESID 132 (D): CA 52.216 52.216 55.446 -3.229 RESID 132 (D): CB 36.975 36.975 39.922 -2.947 RESID 133 (G): N 104.248 104.248 104.210 0.038 RESID 133 (G): CA 42.443 42.443 45.156 -2.713 RESID 133 (G): H 8.909 8.909 8.027 0.882 RESID 134 (K): N 122.392 122.392 118.938 3.454 RESID 134 (K): HA 4.450 4.450 4.716 -0.266 RESID 134 (K): CA 51.844 51.844 54.288 -2.444 RESID 134 (K): H 7.931 7.931 7.348 0.583 RESID 135 (L): N 121.990 121.990 118.306 3.684 RESID 135 (L): HA 5.127 5.127 5.138 -0.011 RESID 135 (L): CA 50.294 50.294 52.859 -2.565 RESID 135 (L): CB 40.538 40.538 43.888 -3.350 RESID 135 (L): H 8.178 8.178 7.957 0.221 RESID 136 (Y): N 117.324 117.324 118.855 -1.531 RESID 136 (Y): HA 5.830 5.830 5.546 0.284 RESID 136 (Y): CA 53.600 53.600 56.394 -2.794 RESID 136 (Y): CB 40.320 40.320 43.312 -2.992 RESID 136 (Y): H 9.047 9.047 8.838 0.208 RESID 137 (L): N 122.045 122.045 120.778 1.267 RESID 137 (L): CB 43.737 43.737 46.416 -2.679 RESID 137 (L): H 8.794 8.794 9.089 -0.295 RESID 138 (C): N 121.348 121.348 123.360 -2.012 RESID 138 (C): HA 5.147 5.147 4.534 0.613 RESID 138 (C): CA 56.522 56.522 59.040 -2.518 RESID 138 (C): CB 25.346 25.346 28.542 -3.196 RESID 138 (C): H 8.407 8.407 8.733 -0.326 RESID 139 (V): N 117.725 117.725 120.575 -2.850 RESID 139 (V): HA 4.510 4.510 4.415 0.095 RESID 139 (V): CA 56.660 56.660 60.315 -3.655 RESID 139 (V): H 8.569 8.569 7.791 0.778 RESID 140 (S): N 115.876 115.876 116.033 -0.157 RESID 140 (S): HA 5.462 5.462 4.597 0.865 RESID 140 (S): CA 54.160 54.160 59.621 -5.461 RESID 140 (S): CB 63.074 63.074 64.168 -1.094 RESID 140 (S): H 8.381 8.381 9.024 -0.643 RESID 141 (S): N 122.830 122.830 115.956 6.874 RESID 141 (S): H 9.421 9.421 7.676 1.745 RESID 142 (P): HA 4.274 4.274 4.459 -0.185 RESID 142 (P): CA 62.400 62.400 62.728 -0.328 RESID 143 (T): N 103.085 103.085 113.957 -10.872 RESID 143 (T): HA 4.402 4.402 4.308 0.094 RESID 143 (T): CA 58.600 58.600 61.368 -2.768 RESID 143 (T): CB 67.656 67.656 70.201 -2.545 RESID 143 (T): H 7.621 7.621 8.108 -0.487 RESID 144 (I): N 125.180 125.180 121.584 3.596 RESID 144 (I): HA 4.304 4.304 3.617 0.687 RESID 144 (I): CA 57.040 57.040 63.280 -6.240 RESID 144 (I): CB 36.000 36.000 37.321 -1.321 RESID 144 (I): H 7.588 7.588 8.476 -0.888 RESID 145 (K): N 125.600 125.600 121.499 4.101 RESID 145 (K): HA 4.526 4.526 4.431 0.095 RESID 145 (K): CA 51.000 51.000 55.490 -4.490 RESID 145 (K): CB 29.939 29.939 33.882 -3.943 RESID 145 (K): H 8.381 8.381 8.081 0.300 RESID 146 (D): N 123.190 123.190 121.831 1.359 RESID 146 (D): HA 3.844 3.844 4.369 -0.525 RESID 146 (D): CA 52.156 52.156 55.340 -3.184 RESID 146 (D): CB 36.184 36.184 40.233 -4.049 RESID 146 (D): H 8.848 8.848 8.430 0.418 RESID 147 (K): N 122.837 122.837 124.230 -1.393 RESID 147 (K): H 8.767 8.767 8.183 0.584 RESID 148 (P): CB 28.212 28.212 32.484 -4.272 RESID 149 (V): N 124.051 124.051 119.109 4.942 RESID 149 (V): HA 5.130 5.130 4.341 0.789 RESID 149 (V): CA 56.522 56.522 59.454 -2.932 RESID 149 (V): CB 29.926 29.926 35.466 -5.540 RESID 149 (V): H 9.184 9.184 8.653 0.531 RESID 150 (Q): N 124.542 124.542 127.754 -3.212 RESID 150 (Q): CB 26.000 26.000 31.608 -5.608 RESID 150 (Q): H 8.712 8.712 8.845 -0.133 RESID 151 (I): N 128.463 128.463 122.217 6.246 RESID 151 (I): CB 34.800 34.800 41.549 -6.749 RESID 151 (I): H 8.605 8.605 8.210 0.395 RESID 152 (R): N 125.470 125.470 124.192 1.278 RESID 152 (R): HA 5.306 5.306 4.836 0.470 RESID 152 (R): CA 49.760 49.760 53.967 -4.207 RESID 152 (R): H 9.426 9.426 8.983 0.443 RESID 153 (P): HA 5.169 5.169 4.612 0.557 RESID 153 (P): CA 58.800 58.800 62.514 -3.714 RESID 153 (P): CB 30.312 30.312 32.852 -2.540 RESID 154 (W): N 124.495 124.495 121.616 2.879 RESID 154 (W): HA 5.136 5.136 4.827 0.309 RESID 154 (W): CA 53.100 53.100 56.845 -3.745 RESID 154 (W): H 10.817 10.817 8.209 2.608 RESID 155 (N): N 128.500 128.500 121.510 6.990 RESID 155 (N): HA 4.526 4.526 4.714 -0.188 RESID 155 (N): CA 49.280 49.280 51.245 -1.965 RESID 155 (N): CB 35.330 35.330 40.311 -4.981 RESID 155 (N): H 8.287 8.287 7.884 0.403 RESID 156 (L): N 124.100 124.100 122.703 1.397 RESID 156 (L): HA 4.241 4.241 4.499 -0.258 RESID 156 (L): CA 53.940 53.940 55.352 -1.413 RESID 156 (L): CB 38.056 38.056 39.751 -1.695 RESID 156 (L): H 8.416 8.416 8.812 -0.396 RESID 157 (S): N 112.800 112.800 116.453 -3.653 RESID 157 (S): HA 4.323 4.323 4.591 -0.268 RESID 157 (S): CA 57.180 57.180 58.014 -0.834 RESID 157 (S): CB 59.800 59.800 64.511 -4.711 RESID 157 (S): H 8.655 8.655 8.062 0.593 RESID 158 (D): N 119.308 119.308 117.673 1.635 RESID 158 (D): HA 4.976 4.976 4.938 0.038 RESID 158 (D): CA 52.200 52.200 54.647 -2.447 RESID 158 (D): CB 37.330 37.330 43.363 -6.033 RESID 158 (D): H 7.825 7.825 7.544 0.281 RESID 159 (S): N 111.663 111.663 116.473 -4.810 RESID 159 (S): HA 4.532 4.532 4.816 -0.284 RESID 159 (S): CA 57.400 57.400 58.927 -1.527 RESID 159 (S): CB 61.000 61.000 66.051 -5.051 RESID 159 (S): H 7.715 7.715 8.405 -0.690 RESID 160 (D): N 118.997 118.997 118.328 0.669 RESID 160 (D): HA 5.342 5.342 5.115 0.227 RESID 160 (D): CA 51.400 51.400 53.693 -2.292 RESID 160 (D): CB 43.560 43.560 44.046 -0.486 RESID 160 (D): H 7.428 7.428 7.804 -0.376 RESID 161 (F): N 120.784 120.784 118.362 2.422 RESID 161 (F): CB 38.388 38.388 43.131 -4.743 RESID 161 (F): H 8.805 8.805 8.930 -0.125 RESID 162 (V): N 128.592 128.592 116.924 11.668 RESID 162 (V): HA 3.926 3.926 4.451 -0.525 RESID 162 (V): CA 58.800 58.800 59.556 -0.756 RESID 162 (V): CB 28.600 28.600 35.569 -6.969 RESID 162 (V): H 8.126 8.126 7.977 0.149 RESID 163 (M): N 127.730 127.730 121.819 5.911 RESID 163 (M): HA 3.923 3.923 4.534 -0.611 RESID 163 (M): CA 53.600 53.600 55.091 -1.491 RESID 163 (M): CB 31.680 31.680 33.325 -1.645 RESID 163 (M): H 7.323 7.323 8.461 -1.138 RESID 164 (D): N 116.137 116.137 119.576 -3.439 RESID 164 (D): CB 38.550 38.550 43.333 -4.783 RESID 164 (D): H 7.829 7.829 7.780 0.049 RESID 166 (S): N 115.763 115.763 113.122 2.641 RESID 166 (S): HA 4.296 4.296 3.920 0.376 RESID 166 (S): CA 56.444 56.444 58.623 -2.179 RESID 166 (S): H 8.412 8.412 8.236 0.176 RESID 167 (Q): N 120.474 120.474 120.600 -0.126 RESID 167 (Q): CB 26.384 26.384 28.641 -2.257 RESID 167 (Q): H 7.057 7.057 8.448 -1.391 RESID 168 (P): HA 4.298 4.298 4.238 0.060 RESID 168 (P): CA 58.851 58.851 63.826 -4.975 RESID 168 (P): CB 29.022 29.022 31.726 -2.704 RESID 169 (L): N 122.858 122.858 123.611 -0.753 RESID 169 (L): HA 3.880 3.880 4.648 -0.768 RESID 169 (L): CA 51.825 51.825 53.948 -2.123 RESID 169 (L): CB 37.644 37.644 44.905 -7.261 RESID 169 (L): H 8.276 8.276 8.219 0.057 RESID 170 (D): N 125.147 125.147 125.176 -0.029 RESID 170 (D): HA 5.034 5.034 5.036 -0.002 RESID 170 (D): CA 46.658 46.658 52.408 -5.750 RESID 170 (D): CB 39.500 39.500 42.662 -3.162 RESID 170 (D): H 8.526 8.526 8.194 0.332 RESID 171 (P): HA 4.185 4.185 4.367 -0.182 RESID 171 (P): CA 61.991 61.991 65.054 -3.063 RESID 172 (R): N 114.400 114.400 114.878 -0.478 RESID 172 (R): HA 4.151 4.151 4.102 0.049 RESID 172 (R): CA 54.264 54.264 56.974 -2.710 RESID 172 (R): CB 26.100 26.100 29.125 -3.026 RESID 172 (R): H 8.021 8.021 8.335 -0.314 RESID 173 (K): N 116.709 116.709 116.716 -0.007 RESID 173 (K): HA 3.399 3.399 3.875 -0.476 RESID 173 (K): CA 52.241 52.241 54.897 -2.656 RESID 173 (K): CB 30.412 30.412 33.423 -3.011 RESID 173 (K): H 7.503 7.503 7.773 -0.270 RESID 174 (T): N 116.000 116.000 115.535 0.465 RESID 174 (T): HA 5.575 5.575 5.112 0.463 RESID 174 (T): CA 58.370 58.370 61.784 -3.414 RESID 174 (T): CB 66.440 66.440 72.171 -5.731 RESID 174 (T): H 7.021 7.021 7.159 -0.138 RESID 175 (I): N 118.745 118.745 123.571 -4.826 RESID 175 (I): HA 5.235 5.235 4.889 0.346 RESID 175 (I): CA 56.456 56.456 58.969 -2.514 RESID 175 (I): CB 36.360 36.360 42.051 -5.691 RESID 175 (I): H 9.553 9.553 9.323 0.230 RESID 176 (F): N 123.502 123.502 127.071 -3.569 RESID 176 (F): HA 5.018 5.018 5.190 -0.172 RESID 176 (F): CA 53.856 53.856 55.771 -1.915 RESID 176 (F): CB 38.872 38.872 43.358 -4.486 RESID 176 (F): H 9.532 9.532 9.321 0.211 RESID 177 (V): N 126.300 126.300 117.438 8.862 RESID 177 (V): CB 29.400 29.400 35.208 -5.808 RESID 177 (V): H 8.203 8.203 8.049 0.154 RESID 178 (G): N 113.435 113.435 109.412 4.023 RESID 178 (G): CA 41.712 41.712 44.118 -2.406 RESID 178 (G): H 9.187 9.187 8.567 0.620 RESID 179 (G): N 110.967 110.967 107.475 3.492 RESID 179 (G): CA 42.900 42.900 45.608 -2.708 RESID 179 (G): H 8.183 8.183 8.755 -0.572 RESID 180 (V): N 119.877 119.877 121.080 -1.203 RESID 180 (V): HA 3.369 3.369 4.469 -1.100 RESID 180 (V): CA 57.674 57.674 59.340 -1.666 RESID 180 (V): CB 29.469 29.469 33.241 -3.772 RESID 180 (V): H 6.851 6.851 7.911 -1.060 RESID 184 (L): N 120.827 120.827 117.336 3.491 RESID 184 (L): HA 3.971 3.971 4.302 -0.331 RESID 184 (L): CA 53.100 53.100 54.935 -1.835 RESID 184 (L): CB 39.912 39.912 42.189 -2.277 RESID 184 (L): H 7.551 7.551 7.769 -0.218 RESID 185 (R): N 123.737 123.737 118.211 5.526 RESID 185 (R): HA 4.535 4.535 4.168 0.367 RESID 185 (R): CA 52.600 52.600 55.957 -3.357 RESID 185 (R): H 8.489 8.489 7.989 0.500 RESID 186 (A): N 125.300 125.300 126.495 -1.195 RESID 186 (A): HA 3.637 3.637 4.005 -0.368 RESID 186 (A): CA 53.700 53.700 54.920 -1.220 RESID 186 (A): CB 14.628 14.628 19.000 -4.372 RESID 186 (A): H 8.729 8.729 8.995 -0.266 RESID 187 (V): N 115.513 115.513 117.592 -2.079 RESID 187 (V): HA 3.045 3.045 3.603 -0.558 RESID 187 (V): CA 60.352 60.352 67.068 -6.716 RESID 187 (V): CB 27.370 27.370 31.381 -4.011 RESID 187 (V): H 8.821 8.821 7.716 1.105 RESID 188 (E): N 120.347 120.347 118.424 1.923 RESID 188 (E): HA 3.681 3.681 4.093 -0.412 RESID 188 (E): CA 55.270 55.270 58.398 -3.128 RESID 188 (E): H 6.242 6.242 7.690 -1.448 RESID 189 (L): N 119.337 119.337 121.242 -1.905 RESID 189 (L): HA 3.778 3.778 4.110 -0.332 RESID 189 (L): CA 54.688 54.688 57.308 -2.620 RESID 189 (L): CB 37.744 37.744 41.863 -4.119 RESID 189 (L): H 7.636 7.636 8.064 -0.428 RESID 190 (A): N 118.085 118.085 121.582 -3.497 RESID 190 (A): HA 3.663 3.663 4.053 -0.390 RESID 190 (A): CA 52.445 52.445 54.928 -2.483 RESID 190 (A): CB 15.400 15.400 18.552 -3.152 RESID 190 (A): H 8.230 8.230 7.667 0.563 RESID 191 (M): N 115.808 115.808 117.212 -1.404 RESID 191 (M): HA 3.965 3.965 4.342 -0.377 RESID 191 (M): CA 55.656 55.656 57.714 -2.058 RESID 191 (M): CB 28.888 28.888 31.953 -3.064 RESID 191 (M): H 7.938 7.938 7.561 0.377 RESID 192 (I): N 120.537 120.537 121.243 -0.706 RESID 192 (I): HA 3.637 3.637 3.955 -0.319 RESID 192 (I): CA 62.175 62.175 64.832 -2.657 RESID 192 (I): CB 35.991 35.991 38.276 -2.285 RESID 192 (I): H 8.304 8.304 7.582 0.722 RESID 193 (M): N 115.619 115.619 116.806 -1.187 RESID 193 (M): HA 4.426 4.426 4.437 -0.011 RESID 193 (M): CA 54.156 54.156 56.675 -2.519 RESID 193 (M): CB 28.556 28.556 31.395 -2.839 RESID 193 (M): H 7.742 7.742 7.765 -0.023 RESID 194 (D): N 122.357 122.357 118.982 3.375 RESID 194 (D): HA 4.329 4.329 4.704 -0.375 RESID 194 (D): CA 55.200 55.200 55.999 -0.799 RESID 194 (D): CB 39.850 39.850 41.095 -1.245 RESID 194 (D): H 8.895 8.895 7.916 0.979 RESID 195 (R): N 118.759 118.759 118.245 0.514 RESID 195 (R): HA 4.030 4.030 4.262 -0.232 RESID 195 (R): CA 55.629 55.629 56.639 -1.010 RESID 195 (R): CB 26.909 26.909 30.333 -3.424 RESID 195 (R): H 7.901 7.901 7.618 0.283 RESID 196 (L): N 117.379 117.379 118.224 -0.845 RESID 196 (L): HA 3.876 3.876 4.213 -0.337 RESID 196 (L): CA 54.184 54.184 55.750 -1.566 RESID 196 (L): CB 39.517 39.517 42.678 -3.161 RESID 196 (L): H 7.296 7.296 7.672 -0.376 RESID 197 (Y): N 114.500 114.500 115.605 -1.105 RESID 197 (Y): HA 4.883 4.883 4.622 0.261 RESID 197 (Y): CA 54.949 54.949 58.268 -3.319 RESID 197 (Y): CB 39.000 39.000 40.510 -1.510 RESID 197 (Y): H 8.043 8.043 7.999 0.044 RESID 198 (G): N 110.963 110.963 107.658 3.305 RESID 198 (G): CA 41.400 41.400 45.347 -3.947 RESID 198 (G): H 8.175 8.175 8.086 0.089 RESID 199 (G): N 99.575 99.575 105.702 -6.127 RESID 199 (G): CA 44.301 44.301 45.738 -1.437 RESID 199 (G): H 7.858 7.858 8.569 -0.711 RESID 200 (V): N 121.490 121.490 118.881 2.609 RESID 200 (V): HA 3.786 3.786 3.834 -0.048 RESID 200 (V): CA 61.540 61.540 63.929 -2.389 RESID 200 (V): H 8.190 8.190 7.630 0.560 RESID 201 (C): N 120.400 120.400 122.542 -2.142 RESID 201 (C): HA 5.031 5.031 4.731 0.300 RESID 201 (C): CA 53.600 53.600 57.264 -3.664 RESID 201 (C): CB 26.706 26.706 30.787 -4.081 RESID 201 (C): H 9.276 9.276 8.417 0.859 RESID 202 (Y): N 127.221 127.221 121.837 5.384 RESID 202 (Y): HA 5.293 5.293 5.094 0.199 RESID 202 (Y): CA 54.200 54.200 57.537 -3.337 RESID 202 (Y): CB 39.700 39.700 41.623 -1.923 RESID 202 (Y): H 7.854 7.854 7.559 0.295 RESID 203 (A): N 128.063 128.063 124.186 3.877 RESID 203 (A): CB 20.893 20.893 22.433 -1.540 RESID 203 (A): H 8.249 8.249 8.374 -0.125 RESID 204 (G): N 106.826 106.826 106.066 0.760 RESID 204 (G): CA 41.300 41.300 45.708 -4.408 RESID 204 (G): H 8.896 8.896 8.004 0.892 RESID 205 (I): N 121.973 121.973 119.522 2.451 RESID 205 (I): HA 3.636 3.636 4.017 -0.381 RESID 205 (I): CA 53.824 53.824 60.668 -6.844 RESID 205 (I): CB 36.219 36.219 38.640 -2.421 RESID 205 (I): H 8.983 8.983 8.384 0.599 RESID 206 (D): N 129.096 129.096 127.693 1.403 RESID 206 (D): CB 37.356 37.356 41.199 -3.843 RESID 206 (D): H 8.867 8.867 8.176 0.691 RESID 207 (T): N 112.733 112.733 119.985 -7.252 RESID 207 (T): CB 69.138 69.138 70.897 -1.759 RESID 207 (T): H 8.198 8.198 7.815 0.383 RESID 208 (D): N 122.752 122.752 124.683 -1.931 RESID 208 (D): CB 38.600 38.600 44.138 -5.538 RESID 208 (D): H 8.705 8.705 7.828 0.877 RESID 209 (P): HA 4.385 4.385 4.023 0.362 RESID 209 (P): CA 61.536 61.536 63.887 -2.351 RESID 210 (E): N 117.877 117.877 118.557 -0.680 RESID 210 (E): HA 4.312 4.312 4.085 0.227 RESID 210 (E): CA 55.400 55.400 58.352 -2.952 RESID 210 (E): CB 27.400 27.400 30.011 -2.611 RESID 210 (E): H 7.912 7.912 8.030 -0.118 RESID 211 (L): N 118.725 118.725 112.947 5.778 RESID 211 (L): HA 4.475 4.475 4.590 -0.115 RESID 211 (L): CA 51.300 51.300 55.583 -4.283 RESID 211 (L): H 9.869 9.869 7.257 2.612 RESID 212 (K): N 120.489 120.489 117.596 2.893 RESID 212 (K): HA 4.166 4.166 4.466 -0.300 RESID 212 (K): CA 53.370 53.370 56.329 -2.959 RESID 212 (K): H 8.177 8.177 7.141 1.036 RESID 213 (Y): N 119.084 119.084 118.578 0.506 RESID 213 (Y): H 7.624 7.624 7.894 -0.270 RESID 214 (P): HA 4.526 4.526 4.667 -0.141 RESID 214 (P): CA 60.514 60.514 62.108 -1.594 RESID 215 (K): N 119.227 119.227 122.973 -3.746 RESID 215 (K): HA 4.380 4.380 4.157 0.223 RESID 215 (K): CA 52.600 52.600 55.359 -2.759 RESID 215 (K): CB 30.856 30.856 33.374 -2.518 RESID 215 (K): H 8.486 8.486 8.025 0.461 RESID 216 (G): N 108.763 108.763 105.999 2.764 RESID 216 (G): CA 42.800 42.800 44.750 -1.950 RESID 216 (G): H 8.239 8.239 8.397 -0.158 RESID 217 (A): N 121.000 121.000 121.108 -0.108 RESID 217 (A): HA 4.959 4.959 4.408 0.551 RESID 217 (A): CA 47.923 47.923 50.800 -2.877 RESID 217 (A): CB 20.406 20.406 21.528 -1.122 RESID 217 (A): H 7.579 7.579 7.208 0.371 RESID 218 (G): N 106.354 106.354 106.929 -0.575 RESID 218 (G): CA 42.433 42.433 43.058 -0.625 RESID 218 (G): H 8.564 8.564 7.776 0.788 RESID 219 (R): N 118.822 118.822 116.209 2.613 RESID 219 (R): HA 5.571 5.571 5.168 0.403 RESID 219 (R): CA 51.556 51.556 54.671 -3.115 RESID 219 (R): CB 32.156 32.156 34.130 -1.974 RESID 219 (R): H 9.130 9.130 8.840 0.290 RESID 220 (V): N 118.600 118.600 119.183 -0.583 RESID 220 (V): CB 31.980 31.980 36.524 -4.544 RESID 220 (V): H 8.255 8.255 8.777 -0.522 RESID 221 (A): N 129.942 129.942 125.485 4.457 RESID 221 (A): HA 5.255 5.255 5.324 -0.069 RESID 221 (A): CA 47.541 47.541 50.039 -2.498 RESID 221 (A): CB 19.670 19.670 23.317 -3.647 RESID 221 (A): H 9.174 9.174 8.828 0.346 RESID 222 (F): N 120.412 120.412 117.431 2.981 RESID 222 (F): HA 5.576 5.576 5.236 0.340 RESID 222 (F): CA 53.756 53.756 56.730 -2.974 RESID 222 (F): CB 40.012 40.012 43.572 -3.560 RESID 222 (F): H 8.593 8.593 8.309 0.284 RESID 223 (S): N 113.626 113.626 115.870 -2.244 RESID 223 (S): HA 4.571 4.571 4.512 0.059 RESID 223 (S): CA 54.656 54.656 59.010 -4.354 RESID 223 (S): CB 61.500 61.500 64.019 -2.519 RESID 223 (S): H 10.174 10.174 9.089 1.085 RESID 224 (N): N 116.627 116.627 120.019 -3.392 RESID 224 (N): HA 5.065 5.065 4.978 0.087 RESID 224 (N): CA 49.080 49.080 52.745 -3.666 RESID 224 (N): CB 39.400 39.400 41.977 -2.577 RESID 224 (N): H 7.408 7.408 7.929 -0.521 RESID 226 (Q): N 119.285 119.285 120.715 -1.430 RESID 226 (Q): HA 3.963 3.963 4.215 -0.252 RESID 226 (Q): CA 56.956 56.956 58.406 -1.450 RESID 226 (Q): CB 24.619 24.619 28.186 -3.567 RESID 226 (Q): H 8.333 8.333 8.495 -0.162 RESID 227 (S): N 119.603 119.603 115.352 4.251 RESID 227 (S): HA 3.980 3.980 3.986 -0.007 RESID 227 (S): CA 59.900 59.900 60.634 -0.734 RESID 227 (S): H 8.552 8.552 7.866 0.686 RESID 228 (Y): N 119.238 119.238 123.112 -3.874 RESID 228 (Y): HA 3.092 3.092 3.922 -0.830 RESID 228 (Y): CA 57.647 57.647 60.749 -3.102 RESID 228 (Y): CB 35.000 35.000 38.453 -3.453 RESID 228 (Y): H 6.406 6.406 7.434 -1.028 RESID 229 (I): N 117.976 117.976 114.305 3.671 RESID 229 (I): HA 3.305 3.305 3.397 -0.092 RESID 229 (I): CA 59.555 59.555 61.560 -2.005 RESID 229 (I): CB 33.770 33.770 36.935 -3.165 RESID 229 (I): H 8.335 8.335 7.266 1.069 RESID 230 (A): N 125.103 125.103 120.362 4.741 RESID 230 (A): HA 3.843 3.843 4.172 -0.329 RESID 230 (A): CA 51.974 51.974 53.153 -1.179 RESID 230 (A): CB 14.870 14.870 18.486 -3.616 RESID 230 (A): H 7.846 7.846 7.241 0.605 RESID 231 (A): N 121.300 121.300 118.620 2.680 RESID 231 (A): HA 2.892 2.892 3.670 -0.778 RESID 231 (A): CA 51.377 51.377 52.632 -1.255 RESID 231 (A): CB 15.256 15.256 19.870 -4.614 RESID 231 (A): H 7.089 7.089 6.984 0.105 RESID 232 (I): N 110.635 110.635 111.917 -1.282 RESID 232 (I): HA 3.606 3.606 4.390 -0.784 RESID 232 (I): CA 59.771 59.771 60.082 -0.311 RESID 232 (I): CB 34.000 34.000 38.362 -4.362 RESID 232 (I): H 7.622 7.622 7.000 0.622 RESID 233 (S): N 116.296 116.296 116.571 -0.275 RESID 233 (S): HA 4.114 4.114 4.241 -0.127 RESID 233 (S): CA 57.670 57.670 59.458 -1.788 RESID 233 (S): CB 59.844 59.844 63.690 -3.846 RESID 233 (S): H 7.870 7.870 7.872 -0.002 RESID 234 (A): N 124.630 124.630 123.962 0.668 RESID 234 (A): HA 4.325 4.325 4.457 -0.132 RESID 234 (A): CA 50.156 50.156 51.361 -1.205 RESID 234 (A): CB 15.990 15.990 20.488 -4.498 RESID 234 (A): H 7.149 7.149 7.357 -0.208 RESID 235 (R): N 114.759 114.759 119.958 -5.199 RESID 235 (R): HA 3.765 3.765 3.963 -0.198 RESID 235 (R): CA 57.750 57.750 57.974 -0.224 RESID 235 (R): CB 26.700 26.700 30.695 -3.995 RESID 235 (R): H 7.422 7.422 8.519 -1.097 RESID 236 (F): N 117.014 117.014 116.393 0.621 RESID 236 (F): HA 5.663 5.663 5.324 0.339 RESID 236 (F): CA 52.925 52.925 56.303 -3.378 RESID 236 (F): CB 38.604 38.604 40.832 -2.228 RESID 236 (F): H 8.421 8.421 7.655 0.766 RESID 237 (V): N 120.780 120.780 121.018 -0.238 RESID 237 (V): HA 4.319 4.319 4.447 -0.128 RESID 237 (V): CA 57.200 57.200 60.789 -3.589 RESID 237 (V): CB 32.790 32.790 32.700 0.090 RESID 237 (V): H 8.742 8.742 8.102 0.640 RESID 238 (Q): N 126.744 126.744 120.604 6.140 RESID 238 (Q): HA 4.413 4.413 4.511 -0.098 RESID 238 (Q): CA 51.800 51.800 54.975 -3.175 RESID 238 (Q): CB 24.970 24.970 29.411 -4.441 RESID 238 (Q): H 8.605 8.605 8.213 0.392 RESID 239 (L): N 128.655 128.655 123.103 5.552 RESID 239 (L): HA 4.278 4.278 4.642 -0.364 RESID 239 (L): CA 51.400 51.400 53.492 -2.092 RESID 239 (L): CB 38.950 38.950 41.855 -2.905 RESID 239 (L): H 9.109 9.109 8.034 1.075 RESID 240 (Q): N 123.073 123.073 116.926 6.147 RESID 240 (Q): HA 5.158 5.158 4.798 0.360 RESID 240 (Q): CA 51.336 51.336 55.770 -4.434 RESID 240 (Q): CB 27.440 27.440 29.814 -2.374 RESID 240 (Q): H 7.914 7.914 7.530 0.384 RESID 241 (H): N 124.563 124.563 121.224 3.339 RESID 241 (H): HA 4.474 4.474 4.711 -0.237 RESID 241 (H): CA 53.544 53.544 55.850 -2.306 RESID 241 (H): CB 29.380 29.380 31.795 -2.415 RESID 241 (H): H 8.410 8.410 8.362 0.048 RESID 243 (E): HA 4.184 4.184 4.632 -0.448 RESID 243 (E): CA 53.556 53.556 56.360 -2.804 RESID 244 (I): N 122.000 122.000 120.222 1.778 RESID 244 (I): CB 34.812 34.812 42.429 -7.617 RESID 244 (I): H 8.175 8.175 7.578 0.597 RESID 245 (D): N 128.457 128.457 123.627 4.830 RESID 245 (D): HA 5.239 5.239 4.850 0.389 RESID 245 (D): CA 50.399 50.399 53.476 -3.077 RESID 245 (D): CB 38.200 38.200 43.174 -4.974 RESID 245 (D): H 8.367 8.367 8.298 0.069 RESID 246 (K): N 124.528 124.528 121.734 2.794 RESID 246 (K): HA 4.604 4.604 4.653 -0.049 RESID 246 (K): CA 51.500 51.500 55.059 -3.559 RESID 246 (K): CB 33.700 33.700 36.414 -2.714 RESID 246 (K): H 8.604 8.604 8.123 0.481 RESID 247 (R): N 127.781 127.781 118.782 8.999 RESID 247 (R): HA 4.817 4.817 5.281 -0.464 RESID 247 (R): CA 53.000 53.000 55.044 -2.044 RESID 247 (R): CB 28.125 28.125 33.632 -5.507 RESID 247 (R): H 8.563 8.563 8.421 0.142 RESID 248 (V): N 121.150 121.150 119.193 1.957 RESID 248 (V): HA 4.909 4.909 4.427 0.482 RESID 248 (V): CA 56.105 56.105 61.094 -4.989 RESID 248 (V): CB 30.376 30.376 36.439 -6.063 RESID 248 (V): H 9.122 9.122 8.759 0.363 RESID 249 (E): N 121.810 121.810 125.364 -3.554 RESID 249 (E): HA 5.024 5.024 4.662 0.362 RESID 249 (E): CA 51.188 51.188 54.774 -3.586 RESID 249 (E): CB 29.344 29.344 30.932 -1.588 RESID 249 (E): H 8.178 8.178 8.098 0.080 RESID 250 (V): N 124.485 124.485 123.341 1.144 RESID 250 (V): HA 5.101 5.101 5.223 -0.122 RESID 250 (V): CA 57.286 57.286 59.877 -2.591 RESID 250 (V): CB 30.926 30.926 34.672 -3.747 RESID 250 (V): H 9.034 9.034 8.379 0.655 RESID 251 (K): N 123.500 123.500 118.568 4.932 RESID 251 (K): HA 4.954 4.954 4.835 0.119 RESID 251 (K): CA 50.134 50.134 53.344 -3.210 RESID 251 (K): CB 31.500 31.500 32.409 -0.909 RESID 251 (K): H 8.909 8.909 8.947 -0.038 RESID 252 (P): HA 4.559 4.559 4.593 -0.034 RESID 252 (P): CA 61.000 61.000 63.630 -2.630 RESID 252 (P): CB 29.156 29.156 31.985 -2.829 RESID 253 (Y): N 124.363 124.363 126.365 -2.002 RESID 253 (Y): HA 4.433 4.433 4.561 -0.128 RESID 253 (Y): CA 56.244 56.244 58.578 -2.334 RESID 253 (Y): CB 37.156 37.156 40.086 -2.930 RESID 253 (Y): H 8.558 8.558 8.374 0.184 RESID 254 (V): HA 3.956 3.956 4.183 -0.227 RESID 254 (V): CA 58.105 58.105 61.078 -2.973 RESID 254 (V): CB 29.956 29.956 34.321 -4.365 N HA C CA CB H RESID 58 (E): 2.366 ----- ----- ----- ----- -0.045 RESID 59 (R): -0.784 ----- ----- ----- ----- -0.052 RESID 60 (V): 8.322 -0.075 ----- -3.720 -3.607 -0.067 RESID 61 (E): 4.008 -0.280 ----- -3.373 -2.476 0.586 RESID 62 (R): ----- ----- ----- ----- -0.584 ----- RESID 63 (Y): 0.868 0.954 ----- -3.829 -2.703 0.735 RESID 64 (S): -5.161 ----- ----- ----- ----- 0.033 RESID 65 (R): 10.902 0.246 ----- -1.592 -1.377 0.709 RESID 66 (K): 3.014 0.216 ----- -3.080 ----- 1.015 RESID 67 (V): 4.192 -0.093 ----- -2.940 -2.895 1.183 RESID 68 (F): -1.451 ----- ----- ----- -4.724 -1.402 RESID 69 (V): 3.120 0.331 ----- -3.517 -2.702 -0.745 RESID 70 (G): -3.835 ----- ----- ----- ----- 0.796 RESID 71 (G): 2.759 ----- ----- -2.680 ----- -0.593 RESID 72 (L): ----- -0.415 ----- -2.979 ----- ----- RESID 74 (P): ----- -0.049 ----- -3.750 ----- ----- RESID 75 (D): -1.791 -0.597 ----- -5.940 -5.254 -0.299 RESID 76 (I): 2.874 ----- ----- ----- -2.672 -0.566 RESID 77 (D): 6.899 0.108 ----- -4.443 -2.606 -0.074 RESID 78 (E): -2.448 -0.183 ----- -2.402 -0.006 -0.451 RESID 79 (D): 2.469 0.012 ----- -2.873 -4.261 -0.282 RESID 80 (E): 4.119 0.066 ----- -3.451 -3.196 0.676 RESID 81 (I): 8.022 -0.553 ----- -0.533 -2.335 1.386 RESID 82 (T): -1.145 -0.476 ----- -1.251 -2.955 0.154 RESID 83 (A): 0.174 -0.593 ----- -1.341 -3.910 0.945 RESID 84 (S): -0.736 0.090 ----- -2.232 -3.333 0.233 RESID 85 (F): -1.039 -0.004 ----- -1.517 -1.424 -0.121 RESID 86 (R): 0.188 ----- ----- ----- -4.297 0.363 RESID 87 (R): 0.317 -0.011 ----- -3.633 -3.824 -0.260 RESID 88 (F): -0.120 -0.210 ----- -1.105 -3.086 0.219 RESID 89 (G): 3.585 ----- ----- -2.614 ----- 0.259 RESID 90 (P): ----- -0.245 ----- -2.451 -3.096 ----- RESID 91 (L): 3.938 0.516 ----- -0.365 -3.609 0.076 RESID 92 (I): 2.541 -0.201 ----- -2.951 -2.288 -0.065 RESID 93 (V): 3.318 ----- ----- ----- -4.037 0.257 RESID 94 (D): -0.404 ----- ----- ----- -2.642 0.116 RESID 95 (W): 1.014 ----- ----- ----- ----- -0.096 RESID 98 (K): 1.584 -0.190 ----- 0.272 ----- 0.429 RESID 99 (A): ----- -0.479 ----- 0.147 -5.766 ----- RESID 100 (E): -2.777 -0.158 ----- -2.249 ----- -0.533 RESID 104 (Y): 5.628 ----- ----- ----- ----- 1.650 RESID 105 (F): -1.751 0.208 ----- -4.903 -5.330 -0.778 RESID 108 (K): 1.021 ----- ----- ----- ----- 0.338 RESID 110 (Y): -2.304 0.161 ----- -3.924 ----- -0.229 RESID 111 (A): -3.164 0.063 ----- -3.634 -3.464 -0.208 RESID 112 (F): -1.137 0.028 ----- -4.459 -3.617 1.010 RESID 113 (L): -1.891 -0.613 ----- -5.316 -5.377 0.164 RESID 114 (L): 3.052 ----- ----- ----- -7.885 0.138 RESID 115 (F): 5.229 0.254 ----- -0.473 -6.697 0.412 RESID 116 (Q): 3.778 -0.512 ----- -0.374 -3.696 -0.603 RESID 117 (D): -2.050 0.136 ----- -3.501 -2.642 1.256 RESID 118 (E): 5.479 -0.494 ----- -1.101 ----- 0.515 RESID 119 (S): 1.627 ----- ----- ----- -2.275 0.556 RESID 120 (S): 2.077 -0.206 ----- -2.898 -2.875 0.237 RESID 121 (V): 2.235 0.903 ----- -5.988 -3.003 0.404 RESID 122 (Q): -2.714 -0.216 ----- -2.687 -3.004 -0.175 RESID 123 (A): -1.214 0.035 ----- -2.723 -3.570 -0.147 RESID 124 (L): 7.109 0.091 ----- -2.200 -3.800 0.567 RESID 125 (I): 5.017 -0.568 ----- 0.777 -3.914 1.099 RESID 126 (D): -1.508 -0.259 ----- -1.573 -4.495 0.591 RESID 127 (A): -0.654 -0.168 ----- -2.562 -1.164 -0.231 RESID 128 (C): 0.626 -0.742 ----- 2.023 -4.129 0.070 RESID 129 (I): 0.949 -0.094 ----- -2.864 -2.426 0.314 RESID 130 (E): 5.398 0.523 ----- -3.724 -4.669 -0.125 RESID 131 (E): 5.139 -0.025 ----- -2.942 -0.054 0.472 RESID 132 (D): ----- -0.056 ----- -3.229 -2.947 ----- RESID 133 (G): 0.038 ----- ----- -2.713 ----- 0.882 RESID 134 (K): 3.454 -0.266 ----- -2.444 ----- 0.583 RESID 135 (L): 3.684 -0.011 ----- -2.565 -3.350 0.221 RESID 136 (Y): -1.531 0.284 ----- -2.794 -2.992 0.208 RESID 137 (L): 1.267 ----- ----- ----- -2.679 -0.295 RESID 138 (C): -2.012 0.613 ----- -2.518 -3.196 -0.326 RESID 139 (V): -2.850 0.095 ----- -3.655 ----- 0.778 RESID 140 (S): -0.157 0.865 ----- -5.461 -1.094 -0.643 RESID 141 (S): 6.874 ----- ----- ----- ----- 1.745 RESID 142 (P): ----- -0.185 ----- -0.328 ----- ----- RESID 143 (T): -10.872 0.094 ----- -2.768 -2.545 -0.487 RESID 144 (I): 3.596 0.687 ----- -6.240 -1.321 -0.888 RESID 145 (K): 4.101 0.095 ----- -4.490 -3.943 0.300 RESID 146 (D): 1.359 -0.525 ----- -3.184 -4.049 0.418 RESID 147 (K): -1.393 ----- ----- ----- ----- 0.584 RESID 148 (P): ----- ----- ----- ----- -4.272 ----- RESID 149 (V): 4.942 0.789 ----- -2.932 -5.540 0.531 RESID 150 (Q): -3.212 ----- ----- ----- -5.608 -0.133 RESID 151 (I): 6.246 ----- ----- ----- -6.749 0.395 RESID 152 (R): 1.278 0.470 ----- -4.207 ----- 0.443 RESID 153 (P): ----- 0.557 ----- -3.714 -2.540 ----- RESID 154 (W): 2.879 0.309 ----- -3.745 ----- 2.608 RESID 155 (N): 6.990 -0.188 ----- -1.965 -4.981 0.403 RESID 156 (L): 1.397 -0.258 ----- -1.413 -1.695 -0.396 RESID 157 (S): -3.653 -0.268 ----- -0.834 -4.711 0.593 RESID 158 (D): 1.635 0.038 ----- -2.447 -6.033 0.281 RESID 159 (S): -4.810 -0.284 ----- -1.527 -5.051 -0.690 RESID 160 (D): 0.669 0.227 ----- -2.292 -0.486 -0.376 RESID 161 (F): 2.422 ----- ----- ----- -4.743 -0.125 RESID 162 (V): 11.668 -0.525 ----- -0.756 -6.969 0.149 RESID 163 (M): 5.911 -0.611 ----- -1.491 -1.645 -1.138 RESID 164 (D): -3.439 ----- ----- ----- -4.783 0.049 RESID 166 (S): 2.641 0.376 ----- -2.179 ----- 0.176 RESID 167 (Q): -0.126 ----- ----- ----- -2.257 -1.391 RESID 168 (P): ----- 0.060 ----- -4.975 -2.704 ----- RESID 169 (L): -0.753 -0.768 ----- -2.123 -7.261 0.057 RESID 170 (D): -0.029 -0.002 ----- -5.750 -3.162 0.332 RESID 171 (P): ----- -0.182 ----- -3.063 ----- ----- RESID 172 (R): -0.478 0.049 ----- -2.710 -3.026 -0.314 RESID 173 (K): -0.007 -0.476 ----- -2.656 -3.011 -0.270 RESID 174 (T): 0.465 0.463 ----- -3.414 -5.731 -0.138 RESID 175 (I): -4.826 0.346 ----- -2.514 -5.691 0.230 RESID 176 (F): -3.569 -0.172 ----- -1.915 -4.486 0.211 RESID 177 (V): 8.862 ----- ----- ----- -5.808 0.154 RESID 178 (G): 4.023 ----- ----- -2.406 ----- 0.620 RESID 179 (G): 3.492 ----- ----- -2.708 ----- -0.572 RESID 180 (V): -1.203 -1.100 ----- -1.666 -3.772 -1.060 RESID 184 (L): 3.491 -0.331 ----- -1.835 -2.277 -0.218 RESID 185 (R): 5.526 0.367 ----- -3.357 ----- 0.500 RESID 186 (A): -1.195 -0.368 ----- -1.220 -4.372 -0.266 RESID 187 (V): -2.079 -0.558 ----- -6.716 -4.011 1.105 RESID 188 (E): 1.923 -0.412 ----- -3.128 ----- -1.448 RESID 189 (L): -1.905 -0.332 ----- -2.620 -4.119 -0.428 RESID 190 (A): -3.497 -0.390 ----- -2.483 -3.152 0.563 RESID 191 (M): -1.404 -0.377 ----- -2.058 -3.064 0.377 RESID 192 (I): -0.706 -0.319 ----- -2.657 -2.285 0.722 RESID 193 (M): -1.187 -0.011 ----- -2.519 -2.839 -0.023 RESID 194 (D): 3.375 -0.375 ----- -0.799 -1.245 0.979 RESID 195 (R): 0.514 -0.232 ----- -1.010 -3.424 0.283 RESID 196 (L): -0.845 -0.337 ----- -1.566 -3.161 -0.376 RESID 197 (Y): -1.105 0.261 ----- -3.319 -1.510 0.044 RESID 198 (G): 3.305 ----- ----- -3.947 ----- 0.089 RESID 199 (G): -6.127 ----- ----- -1.437 ----- -0.711 RESID 200 (V): 2.609 -0.048 ----- -2.389 ----- 0.560 RESID 201 (C): -2.142 0.300 ----- -3.664 -4.081 0.859 RESID 202 (Y): 5.384 0.199 ----- -3.337 -1.923 0.295 RESID 203 (A): 3.877 ----- ----- ----- -1.540 -0.125 RESID 204 (G): 0.760 ----- ----- -4.408 ----- 0.892 RESID 205 (I): 2.451 -0.381 ----- -6.844 -2.421 0.599 RESID 206 (D): 1.403 ----- ----- ----- -3.843 0.691 RESID 207 (T): -7.252 ----- ----- ----- -1.759 0.383 RESID 208 (D): -1.931 ----- ----- ----- -5.538 0.877 RESID 209 (P): ----- 0.362 ----- -2.351 ----- ----- RESID 210 (E): -0.680 0.227 ----- -2.952 -2.611 -0.118 RESID 211 (L): 5.778 -0.115 ----- -4.283 ----- 2.612 RESID 212 (K): 2.893 -0.300 ----- -2.959 ----- 1.036 RESID 213 (Y): 0.506 ----- ----- ----- ----- -0.270 RESID 214 (P): ----- -0.141 ----- -1.594 ----- ----- RESID 215 (K): -3.746 0.223 ----- -2.759 -2.518 0.461 RESID 216 (G): 2.764 ----- ----- -1.950 ----- -0.158 RESID 217 (A): -0.108 0.551 ----- -2.877 -1.122 0.371 RESID 218 (G): -0.575 ----- ----- -0.625 ----- 0.788 RESID 219 (R): 2.613 0.403 ----- -3.115 -1.974 0.290 RESID 220 (V): -0.583 ----- ----- ----- -4.544 -0.522 RESID 221 (A): 4.457 -0.069 ----- -2.498 -3.647 0.346 RESID 222 (F): 2.981 0.340 ----- -2.974 -3.560 0.284 RESID 223 (S): -2.244 0.059 ----- -4.354 -2.519 1.085 RESID 224 (N): -3.392 0.087 ----- -3.666 -2.577 -0.521 RESID 226 (Q): -1.430 -0.252 ----- -1.450 -3.567 -0.162 RESID 227 (S): 4.251 -0.007 ----- -0.734 ----- 0.686 RESID 228 (Y): -3.874 -0.830 ----- -3.102 -3.453 -1.028 RESID 229 (I): 3.671 -0.092 ----- -2.005 -3.165 1.069 RESID 230 (A): 4.741 -0.329 ----- -1.179 -3.616 0.605 RESID 231 (A): 2.680 -0.778 ----- -1.255 -4.614 0.105 RESID 232 (I): -1.282 -0.784 ----- -0.311 -4.362 0.622 RESID 233 (S): -0.275 -0.127 ----- -1.788 -3.846 -0.002 RESID 234 (A): 0.668 -0.132 ----- -1.205 -4.498 -0.208 RESID 235 (R): -5.199 -0.198 ----- -0.224 -3.995 -1.097 RESID 236 (F): 0.621 0.339 ----- -3.378 -2.228 0.766 RESID 237 (V): -0.238 -0.128 ----- -3.589 0.090 0.640 RESID 238 (Q): 6.140 -0.098 ----- -3.175 -4.441 0.392 RESID 239 (L): 5.552 -0.364 ----- -2.092 -2.905 1.075 RESID 240 (Q): 6.147 0.360 ----- -4.434 -2.374 0.384 RESID 241 (H): 3.339 -0.237 ----- -2.306 -2.415 0.048 RESID 243 (E): ----- -0.448 ----- -2.804 ----- ----- RESID 244 (I): 1.778 ----- ----- ----- -7.617 0.597 RESID 245 (D): 4.830 0.389 ----- -3.077 -4.974 0.069 RESID 246 (K): 2.794 -0.049 ----- -3.559 -2.714 0.481 RESID 247 (R): 8.999 -0.464 ----- -2.044 -5.507 0.142 RESID 248 (V): 1.957 0.482 ----- -4.989 -6.063 0.363 RESID 249 (E): -3.554 0.362 ----- -3.586 -1.588 0.080 RESID 250 (V): 1.144 -0.122 ----- -2.591 -3.747 0.655 RESID 251 (K): 4.932 0.119 ----- -3.210 -0.909 -0.038 RESID 252 (P): ----- -0.034 ----- -2.630 -2.829 ----- RESID 253 (Y): -2.002 -0.128 ----- -2.334 -2.930 0.184 RESID 254 (V): ----- -0.227 ----- -2.973 -4.365 ----- DATA CS_STAT_INFO N RMS: 3.740 ppm Count: 166 Average Difference: -1.206 +/- 3.551 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 160 Average Difference: 0.042 +/- 0.378 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: 3.032 ppm Count: 150 Average Difference: 2.677 +/- 1.429 ppm DATA CS_STAT_INFO CB RMS: 3.786 ppm Count: 140 Average Difference: 3.460 +/- 1.543 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 166 Average Difference: -0.204 +/- 0.634 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.468 35.468 39.604 -4.136 RESID 58 (E): N 120.363 120.363 119.833 0.530 RESID 58 (E): H 8.395 8.395 8.435 -0.040 RESID 59 (R): N 122.663 122.663 124.580 -1.917 RESID 59 (R): H 8.325 8.325 8.599 -0.274 RESID 60 (V): N 123.499 123.499 123.988 -0.489 RESID 60 (V): HA 4.104 4.104 4.261 -0.157 RESID 60 (V): CA 58.633 58.633 62.572 -3.939 RESID 60 (V): CB 29.469 29.469 33.742 -4.273 RESID 60 (V): H 8.178 8.178 8.437 -0.259 RESID 61 (E): N 125.053 125.053 124.237 0.816 RESID 61 (E): HA 4.227 4.227 4.580 -0.353 RESID 61 (E): CA 53.560 53.560 55.429 -1.869 RESID 61 (E): CB 27.328 27.328 31.491 -4.163 RESID 61 (E): H 8.409 8.409 8.262 0.147 RESID 62 (R): CB 30.083 30.083 32.843 -2.760 RESID 63 (Y): N 119.617 119.617 117.816 1.801 RESID 63 (Y): HA 5.614 5.614 5.247 0.367 RESID 63 (Y): CA 53.400 53.400 56.956 -3.556 RESID 63 (Y): CB 39.590 39.590 42.357 -2.767 RESID 63 (Y): H 8.834 8.834 8.668 0.166 RESID 64 (S): N 111.147 111.147 117.764 -6.617 RESID 64 (S): H 8.671 8.671 8.322 0.349 RESID 65 (R): N 126.377 126.377 115.315 11.062 RESID 65 (R): HA 4.164 4.164 4.118 0.046 RESID 65 (R): CA 56.006 56.006 57.483 -1.477 RESID 65 (R): CB 27.010 27.010 27.989 -0.979 RESID 65 (R): H 8.962 8.962 8.535 0.427 RESID 66 (K): N 120.363 120.363 118.830 1.533 RESID 66 (K): HA 5.252 5.252 5.443 -0.191 RESID 66 (K): CA 51.494 51.494 54.774 -3.280 RESID 66 (K): H 8.277 8.277 7.827 0.450 RESID 67 (V): N 127.169 127.169 124.894 2.275 RESID 67 (V): HA 4.381 4.381 4.771 -0.390 RESID 67 (V): CA 57.844 57.844 60.778 -2.934 RESID 67 (V): CB 32.834 32.834 35.184 -2.350 RESID 67 (V): H 9.393 9.393 8.327 1.066 RESID 68 (F): N 127.439 127.439 129.393 -1.954 RESID 68 (F): CB 37.094 37.094 41.698 -4.604 RESID 68 (F): H 7.479 7.479 9.281 -1.802 RESID 69 (V): N 126.365 126.365 128.059 -1.694 RESID 69 (V): HA 5.053 5.053 4.602 0.451 RESID 69 (V): CA 56.056 56.056 59.441 -3.385 RESID 69 (V): CB 30.388 30.388 33.778 -3.390 RESID 69 (V): H 7.950 7.950 8.566 -0.616 RESID 70 (G): N 109.507 109.507 114.345 -4.838 RESID 70 (G): H 8.748 8.748 7.611 1.137 RESID 71 (G): N 110.130 110.130 107.376 2.754 RESID 71 (G): CA 42.756 42.756 45.528 -2.772 RESID 71 (G): H 7.877 7.877 8.386 -0.509 RESID 72 (L): HA 3.982 3.982 4.271 -0.289 RESID 72 (L): CA 50.088 50.088 53.736 -3.648 RESID 74 (P): HA 4.334 4.334 4.427 -0.093 RESID 74 (P): CA 60.614 60.614 63.842 -3.228 RESID 75 (D): N 114.536 114.536 117.414 -2.878 RESID 75 (D): HA 3.994 3.994 4.877 -0.883 RESID 75 (D): CA 48.860 48.860 53.412 -4.552 RESID 75 (D): CB 35.751 35.751 41.662 -5.911 RESID 75 (D): H 8.300 8.300 8.118 0.182 RESID 76 (I): N 118.839 118.839 120.752 -1.913 RESID 76 (I): CB 38.025 38.025 40.864 -2.839 RESID 76 (I): H 6.946 6.946 7.489 -0.543 RESID 77 (D): N 124.806 124.806 122.833 1.973 RESID 77 (D): HA 4.970 4.970 4.855 0.115 RESID 77 (D): CA 48.440 48.440 52.531 -4.091 RESID 77 (D): CB 39.635 39.635 43.113 -3.478 RESID 77 (D): H 8.119 8.119 8.262 -0.143 RESID 78 (E): N 117.942 117.942 119.006 -1.064 RESID 78 (E): HA 3.865 3.865 4.120 -0.255 RESID 78 (E): CA 57.450 57.450 59.816 -2.365 RESID 78 (E): CB 29.787 29.787 29.488 0.299 RESID 78 (E): H 8.607 8.607 9.048 -0.441 RESID 79 (D): N 122.190 122.190 118.602 3.588 RESID 79 (D): HA 4.441 4.441 4.489 -0.048 RESID 79 (D): CA 54.640 54.640 57.173 -2.533 RESID 79 (D): CB 36.730 36.730 41.166 -4.436 RESID 79 (D): H 8.580 8.580 8.660 -0.080 RESID 80 (E): N 123.463 123.463 119.857 3.606 RESID 80 (E): HA 4.251 4.251 4.259 -0.008 RESID 80 (E): CA 55.610 55.610 58.272 -2.662 RESID 80 (E): CB 26.515 26.515 29.281 -2.766 RESID 80 (E): H 8.601 8.601 7.730 0.871 RESID 81 (I): N 122.290 122.290 119.383 2.907 RESID 81 (I): HA 3.592 3.592 4.077 -0.485 RESID 81 (I): CA 63.689 63.689 64.841 -1.152 RESID 81 (I): CB 35.100 35.100 38.163 -3.063 RESID 81 (I): H 8.857 8.857 7.562 1.295 RESID 82 (T): N 116.051 116.051 115.458 0.593 RESID 82 (T): HA 3.669 3.669 4.136 -0.467 RESID 82 (T): CA 65.000 65.000 66.110 -1.110 RESID 82 (T): CB 65.353 65.353 68.215 -2.862 RESID 82 (T): H 8.528 8.528 7.835 0.693 RESID 83 (A): N 121.471 121.471 122.163 -0.692 RESID 83 (A): HA 4.019 4.019 4.579 -0.560 RESID 83 (A): CA 51.995 51.995 53.586 -1.591 RESID 83 (A): CB 15.133 15.133 18.428 -3.295 RESID 83 (A): H 8.349 8.349 7.510 0.839 RESID 84 (S): N 113.400 113.400 115.637 -2.237 RESID 84 (S): HA 4.223 4.223 4.179 0.044 RESID 84 (S): CA 58.724 58.724 61.374 -2.650 RESID 84 (S): CB 60.389 60.389 63.702 -3.313 RESID 84 (S): H 7.833 7.833 7.567 0.266 RESID 85 (F): N 114.599 114.599 115.431 -0.832 RESID 85 (F): HA 4.963 4.963 5.094 -0.131 RESID 85 (F): CA 55.880 55.880 57.013 -1.133 RESID 85 (F): CB 38.832 38.832 39.902 -1.070 RESID 85 (F): H 7.496 7.496 7.703 -0.207 RESID 86 (R): N 121.909 121.909 121.343 0.566 RESID 86 (R): CB 25.880 25.880 30.390 -4.510 RESID 86 (R): H 8.271 8.271 7.795 0.476 RESID 87 (R): N 117.880 117.880 117.411 0.469 RESID 87 (R): HA 4.050 4.050 4.104 -0.054 RESID 87 (R): CA 54.220 54.220 57.350 -3.130 RESID 87 (R): CB 25.306 25.306 28.957 -3.651 RESID 87 (R): H 7.910 7.910 8.152 -0.242 RESID 88 (F): N 118.900 118.900 119.418 -0.518 RESID 88 (F): HA 4.562 4.562 4.783 -0.221 RESID 88 (F): CA 55.800 55.800 57.015 -1.215 RESID 88 (F): CB 35.200 35.200 38.556 -3.356 RESID 88 (F): H 7.683 7.683 7.586 0.097 RESID 89 (G): N 110.827 110.827 107.698 3.129 RESID 89 (G): CA 41.556 41.556 44.181 -2.625 RESID 89 (G): H 7.753 7.753 7.449 0.304 RESID 90 (P): HA 4.343 4.343 4.623 -0.280 RESID 90 (P): CA 60.550 60.550 63.154 -2.604 RESID 90 (P): CB 29.152 29.152 32.435 -3.283 RESID 91 (L): N 121.283 121.283 114.857 6.426 RESID 91 (L): HA 5.067 5.067 4.428 0.639 RESID 91 (L): CA 52.156 52.156 52.812 -0.656 RESID 91 (L): CB 40.629 40.629 45.056 -4.427 RESID 91 (L): H 8.126 8.126 7.805 0.321 RESID 92 (I): N 116.247 116.247 113.384 2.863 RESID 92 (I): HA 4.364 4.364 4.563 -0.199 RESID 92 (I): CA 56.826 56.826 59.491 -2.665 RESID 92 (I): CB 38.677 38.677 41.104 -2.427 RESID 92 (I): H 7.710 7.710 8.035 -0.325 RESID 93 (V): N 123.750 123.750 120.445 3.305 RESID 93 (V): CB 30.370 30.370 35.766 -5.396 RESID 93 (V): H 8.546 8.546 8.319 0.227 RESID 94 (D): N 125.735 125.735 124.350 1.385 RESID 94 (D): CB 43.406 43.406 45.173 -1.767 RESID 94 (D): H 9.225 9.225 9.132 0.093 RESID 95 (W): N 117.467 117.467 117.767 -0.300 RESID 95 (W): H 7.707 7.707 7.583 0.124 RESID 98 (K): N 123.557 123.557 122.165 1.392 RESID 98 (K): HA 3.705 3.705 3.986 -0.281 RESID 98 (K): CA 57.056 57.056 57.034 0.022 RESID 98 (K): H 7.822 7.822 7.492 0.330 RESID 99 (A): HA 4.117 4.117 4.650 -0.533 RESID 99 (A): CA 50.970 50.970 51.405 -0.435 RESID 99 (A): CB 15.188 15.188 21.104 -5.916 RESID 100 (E): N 116.700 116.700 119.606 -2.906 RESID 100 (E): HA 4.198 4.198 4.573 -0.375 RESID 100 (E): CA 54.314 54.314 56.217 -1.903 RESID 100 (E): H 8.119 8.119 8.499 -0.380 RESID 104 (Y): N 122.500 122.500 119.686 2.814 RESID 104 (Y): H 8.486 8.486 8.152 0.334 RESID 105 (F): N 118.022 118.022 123.022 -5.000 RESID 105 (F): HA 5.030 5.030 4.758 0.272 RESID 105 (F): CA 50.300 50.300 54.663 -4.363 RESID 105 (F): CB 37.016 37.016 42.343 -5.327 RESID 105 (F): H 7.588 7.588 8.772 -1.184 RESID 108 (K): N 117.363 117.363 125.026 -7.663 RESID 108 (K): H 8.111 8.111 8.577 -0.466 RESID 110 (Y): N 115.171 115.171 117.766 -2.595 RESID 110 (Y): HA 5.311 5.311 4.981 0.330 RESID 110 (Y): CA 51.644 51.644 54.905 -3.261 RESID 110 (Y): H 7.051 7.051 7.557 -0.506 RESID 111 (A): N 118.700 118.700 121.692 -2.992 RESID 111 (A): HA 4.326 4.326 4.223 0.103 RESID 111 (A): CA 47.220 47.220 51.058 -3.838 RESID 111 (A): CB 19.236 19.236 22.596 -3.360 RESID 111 (A): H 8.436 8.436 8.263 0.173 RESID 112 (F): N 114.117 114.117 113.835 0.282 RESID 112 (F): HA 5.427 5.427 5.389 0.038 RESID 112 (F): CA 52.500 52.500 56.996 -4.496 RESID 112 (F): CB 38.500 38.500 42.933 -4.433 RESID 112 (F): H 9.209 9.209 8.395 0.814 RESID 113 (L): N 120.873 120.873 121.410 -0.537 RESID 113 (L): HA 4.370 4.370 4.917 -0.547 RESID 113 (L): CA 49.200 49.200 54.357 -5.157 RESID 113 (L): CB 38.310 38.310 43.723 -5.413 RESID 113 (L): H 9.245 9.245 9.161 0.084 RESID 114 (L): N 124.400 124.400 121.466 2.934 RESID 114 (L): CB 37.230 37.230 45.027 -7.797 RESID 114 (L): H 8.883 8.883 8.586 0.297 RESID 115 (F): N 124.600 124.600 119.124 5.476 RESID 115 (F): HA 5.162 5.162 4.796 0.366 RESID 115 (F): CA 56.500 56.500 57.547 -1.047 RESID 115 (F): CB 36.456 36.456 42.868 -6.412 RESID 115 (F): H 8.607 8.607 7.991 0.616 RESID 116 (Q): N 121.736 121.736 118.489 3.247 RESID 116 (Q): HA 3.997 3.997 4.453 -0.456 RESID 116 (Q): CA 55.601 55.601 56.807 -1.206 RESID 116 (Q): CB 26.912 26.912 30.203 -3.291 RESID 116 (Q): H 8.183 8.183 9.090 -0.907 RESID 117 (D): N 117.409 117.409 119.037 -1.628 RESID 117 (D): HA 5.042 5.042 4.860 0.182 RESID 117 (D): CA 49.600 49.600 53.290 -3.690 RESID 117 (D): CB 41.779 41.779 43.238 -1.459 RESID 117 (D): H 8.982 8.982 7.860 1.122 RESID 118 (E): N 125.844 125.844 120.524 5.320 RESID 118 (E): HA 3.825 3.825 4.182 -0.357 RESID 118 (E): CA 57.140 57.140 57.799 -0.659 RESID 118 (E): H 9.323 9.323 8.779 0.544 RESID 119 (S): N 115.927 115.927 115.105 0.822 RESID 119 (S): CB 60.690 60.690 62.906 -2.216 RESID 119 (S): H 8.950 8.950 8.303 0.647 RESID 120 (S): N 119.663 119.663 118.411 1.252 RESID 120 (S): HA 4.149 4.149 4.343 -0.194 RESID 120 (S): CA 58.700 58.700 61.615 -2.915 RESID 120 (S): CB 60.644 60.644 63.440 -2.796 RESID 120 (S): H 7.714 7.714 7.354 0.360 RESID 121 (V): N 120.000 120.000 120.274 -0.274 RESID 121 (V): HA 4.155 4.155 3.329 0.826 RESID 121 (V): CA 58.606 58.606 64.100 -5.494 RESID 121 (V): CB 27.800 27.800 30.994 -3.195 RESID 121 (V): H 7.434 7.434 7.144 0.290 RESID 122 (Q): N 117.037 117.037 119.658 -2.621 RESID 122 (Q): HA 3.693 3.693 3.888 -0.195 RESID 122 (Q): CA 55.360 55.360 57.837 -2.477 RESID 122 (Q): CB 25.100 25.100 27.907 -2.807 RESID 122 (Q): H 7.202 7.202 7.347 -0.145 RESID 123 (A): N 120.136 120.136 122.598 -2.462 RESID 123 (A): HA 4.127 4.127 4.137 -0.010 RESID 123 (A): CA 51.920 51.920 54.851 -2.931 RESID 123 (A): CB 15.072 15.072 18.331 -3.259 RESID 123 (A): H 7.235 7.235 7.387 -0.152 RESID 124 (L): N 120.600 120.600 115.996 4.604 RESID 124 (L): HA 2.672 2.672 2.749 -0.077 RESID 124 (L): CA 54.105 54.105 56.869 -2.764 RESID 124 (L): CB 37.712 37.712 40.322 -2.610 RESID 124 (L): H 7.532 7.532 7.224 0.308 RESID 125 (I): N 120.369 120.369 118.044 2.325 RESID 125 (I): HA 3.446 3.446 3.834 -0.388 RESID 125 (I): CA 62.644 62.644 63.354 -0.710 RESID 125 (I): CB 34.600 34.600 37.654 -3.054 RESID 125 (I): H 8.089 8.089 7.281 0.808 RESID 126 (D): N 118.733 118.733 120.304 -1.571 RESID 126 (D): HA 4.359 4.359 4.531 -0.172 RESID 126 (D): CA 53.444 53.444 55.215 -1.771 RESID 126 (D): CB 37.500 37.500 41.132 -3.632 RESID 126 (D): H 8.172 8.172 7.721 0.451 RESID 127 (A): N 120.815 120.815 120.849 -0.034 RESID 127 (A): HA 4.473 4.473 4.545 -0.072 RESID 127 (A): CA 49.200 49.200 52.002 -2.802 RESID 127 (A): CB 17.602 17.602 19.671 -2.069 RESID 127 (A): H 7.514 7.514 7.234 0.280 RESID 128 (C): N 116.900 116.900 116.989 -0.089 RESID 128 (C): HA 4.559 4.559 4.970 -0.411 RESID 128 (C): CA 58.550 58.550 57.266 1.284 RESID 128 (C): CB 26.751 26.751 29.933 -3.182 RESID 128 (C): H 7.384 7.384 7.481 -0.097 RESID 129 (I): N 121.600 121.600 120.369 1.231 RESID 129 (I): HA 4.309 4.309 4.307 0.002 RESID 129 (I): CA 57.200 57.200 60.782 -3.582 RESID 129 (I): CB 36.637 36.637 38.667 -2.030 RESID 129 (I): H 9.127 9.127 8.853 0.274 RESID 130 (E): N 127.148 127.148 123.790 3.358 RESID 130 (E): HA 5.464 5.464 4.905 0.559 RESID 130 (E): CA 51.462 51.462 55.137 -3.675 RESID 130 (E): CB 28.314 28.314 32.938 -4.623 RESID 130 (E): H 8.508 8.508 8.480 0.028 RESID 131 (E): N 127.311 127.311 124.956 2.355 RESID 131 (E): HA 4.571 4.571 4.684 -0.113 RESID 131 (E): CA 52.800 52.800 55.102 -2.302 RESID 131 (E): CB 29.552 29.552 31.657 -2.105 RESID 131 (E): H 9.245 9.245 8.794 0.451 RESID 132 (D): HA 4.324 4.324 4.481 -0.157 RESID 132 (D): CA 52.216 52.216 55.543 -3.327 RESID 132 (D): CB 36.975 36.975 40.485 -3.510 RESID 133 (G): N 104.248 104.248 104.333 -0.085 RESID 133 (G): CA 42.443 42.443 45.080 -2.637 RESID 133 (G): H 8.909 8.909 8.003 0.906 RESID 134 (K): N 122.392 122.392 116.749 5.643 RESID 134 (K): HA 4.450 4.450 4.544 -0.094 RESID 134 (K): CA 51.844 51.844 55.096 -3.252 RESID 134 (K): H 7.931 7.931 7.463 0.468 RESID 135 (L): N 121.990 121.990 118.436 3.554 RESID 135 (L): HA 5.127 5.127 5.072 0.055 RESID 135 (L): CA 50.294 50.294 52.745 -2.451 RESID 135 (L): CB 40.538 40.538 44.688 -4.150 RESID 135 (L): H 8.178 8.178 7.887 0.291 RESID 136 (Y): N 117.324 117.324 117.070 0.254 RESID 136 (Y): HA 5.830 5.830 5.461 0.369 RESID 136 (Y): CA 53.600 53.600 57.292 -3.692 RESID 136 (Y): CB 40.320 40.320 43.220 -2.900 RESID 136 (Y): H 9.047 9.047 8.364 0.683 RESID 137 (L): N 122.045 122.045 119.284 2.761 RESID 137 (L): CB 43.737 43.737 46.729 -2.992 RESID 137 (L): H 8.794 8.794 9.110 -0.316 RESID 138 (C): N 121.348 121.348 125.360 -4.012 RESID 138 (C): HA 5.147 5.147 4.616 0.531 RESID 138 (C): CA 56.522 56.522 58.537 -2.015 RESID 138 (C): CB 25.346 25.346 27.709 -2.363 RESID 138 (C): H 8.407 8.407 8.663 -0.256 RESID 139 (V): N 117.725 117.725 123.778 -6.053 RESID 139 (V): HA 4.510 4.510 4.649 -0.139 RESID 139 (V): CA 56.660 56.660 59.930 -3.270 RESID 139 (V): H 8.569 8.569 8.462 0.107 RESID 140 (S): N 115.876 115.876 117.575 -1.699 RESID 140 (S): HA 5.462 5.462 4.721 0.741 RESID 140 (S): CA 54.160 54.160 57.315 -3.155 RESID 140 (S): CB 63.074 63.074 63.840 -0.766 RESID 140 (S): H 8.381 8.381 8.392 -0.011 RESID 141 (S): N 122.830 122.830 115.375 7.455 RESID 141 (S): H 9.421 9.421 7.963 1.458 RESID 142 (P): HA 4.274 4.274 4.486 -0.212 RESID 142 (P): CA 62.400 62.400 64.695 -2.295 RESID 143 (T): N 103.085 103.085 112.492 -9.407 RESID 143 (T): HA 4.402 4.402 4.305 0.097 RESID 143 (T): CA 58.600 58.600 64.656 -6.056 RESID 143 (T): CB 67.656 67.656 69.859 -2.203 RESID 143 (T): H 7.621 7.621 7.601 0.020 RESID 144 (I): N 125.180 125.180 119.373 5.807 RESID 144 (I): HA 4.304 4.304 4.543 -0.239 RESID 144 (I): CA 57.040 57.040 58.427 -1.387 RESID 144 (I): CB 36.000 36.000 41.135 -5.135 RESID 144 (I): H 7.588 7.588 7.762 -0.174 RESID 145 (K): N 125.600 125.600 120.355 5.245 RESID 145 (K): HA 4.526 4.526 4.089 0.437 RESID 145 (K): CA 51.000 51.000 59.030 -8.030 RESID 145 (K): CB 29.939 29.939 32.612 -2.673 RESID 145 (K): H 8.381 8.381 8.536 -0.155 RESID 146 (D): N 123.190 123.190 114.483 8.707 RESID 146 (D): HA 3.844 3.844 4.872 -1.028 RESID 146 (D): CA 52.156 52.156 53.748 -1.592 RESID 146 (D): CB 36.184 36.184 43.592 -7.408 RESID 146 (D): H 8.848 8.848 7.400 1.448 RESID 147 (K): N 122.837 122.837 123.923 -1.086 RESID 147 (K): H 8.767 8.767 8.832 -0.065 RESID 148 (P): CB 28.212 28.212 31.292 -3.080 RESID 149 (V): N 124.051 124.051 124.934 -0.883 RESID 149 (V): HA 5.130 5.130 4.133 0.997 RESID 149 (V): CA 56.522 56.522 61.870 -5.348 RESID 149 (V): CB 29.926 29.926 33.607 -3.681 RESID 149 (V): H 9.184 9.184 8.410 0.774 RESID 150 (Q): N 124.542 124.542 128.152 -3.610 RESID 150 (Q): CB 26.000 26.000 30.897 -4.897 RESID 150 (Q): H 8.712 8.712 8.665 0.047 RESID 151 (I): N 128.463 128.463 122.078 6.385 RESID 151 (I): CB 34.800 34.800 41.947 -7.147 RESID 151 (I): H 8.605 8.605 8.233 0.372 RESID 152 (R): N 125.470 125.470 124.072 1.398 RESID 152 (R): HA 5.306 5.306 4.933 0.373 RESID 152 (R): CA 49.760 49.760 53.548 -3.788 RESID 152 (R): H 9.426 9.426 8.965 0.461 RESID 153 (P): HA 5.169 5.169 4.736 0.433 RESID 153 (P): CA 58.800 58.800 62.702 -3.902 RESID 153 (P): CB 30.312 30.312 33.056 -2.744 RESID 154 (W): N 124.495 124.495 120.904 3.591 RESID 154 (W): HA 5.136 5.136 4.838 0.298 RESID 154 (W): CA 53.100 53.100 56.501 -3.401 RESID 154 (W): H 10.817 10.817 8.299 2.518 RESID 155 (N): N 128.500 128.500 120.541 7.959 RESID 155 (N): HA 4.526 4.526 5.153 -0.627 RESID 155 (N): CA 49.280 49.280 51.859 -2.579 RESID 155 (N): CB 35.330 35.330 42.031 -6.701 RESID 155 (N): H 8.287 8.287 7.833 0.454 RESID 156 (L): N 124.100 124.100 120.677 3.423 RESID 156 (L): HA 4.241 4.241 4.728 -0.487 RESID 156 (L): CA 53.940 53.940 54.283 -0.343 RESID 156 (L): CB 38.056 38.056 40.684 -2.628 RESID 156 (L): H 8.416 8.416 8.410 0.006 RESID 157 (S): N 112.800 112.800 118.394 -5.594 RESID 157 (S): HA 4.323 4.323 4.645 -0.322 RESID 157 (S): CA 57.180 57.180 59.449 -2.269 RESID 157 (S): CB 59.800 59.800 64.949 -5.149 RESID 157 (S): H 8.655 8.655 8.661 -0.006 RESID 158 (D): N 119.308 119.308 120.451 -1.143 RESID 158 (D): HA 4.976 4.976 5.076 -0.100 RESID 158 (D): CA 52.200 52.200 54.185 -1.986 RESID 158 (D): CB 37.330 37.330 41.919 -4.589 RESID 158 (D): H 7.825 7.825 8.777 -0.952 RESID 159 (S): N 111.663 111.663 115.395 -3.732 RESID 159 (S): HA 4.532 4.532 4.559 -0.027 RESID 159 (S): CA 57.400 57.400 60.378 -2.978 RESID 159 (S): CB 61.000 61.000 63.842 -2.841 RESID 159 (S): H 7.715 7.715 8.542 -0.827 RESID 160 (D): N 118.997 118.997 115.914 3.083 RESID 160 (D): HA 5.342 5.342 5.058 0.284 RESID 160 (D): CA 51.400 51.400 52.953 -1.553 RESID 160 (D): CB 43.560 43.560 43.879 -0.319 RESID 160 (D): H 7.428 7.428 7.683 -0.255 RESID 161 (F): N 120.784 120.784 117.631 3.153 RESID 161 (F): CB 38.388 38.388 43.467 -5.079 RESID 161 (F): H 8.805 8.805 8.493 0.312 RESID 162 (V): N 128.592 128.592 122.250 6.342 RESID 162 (V): HA 3.926 3.926 4.421 -0.495 RESID 162 (V): CA 58.800 58.800 60.757 -1.957 RESID 162 (V): CB 28.600 28.600 34.833 -6.233 RESID 162 (V): H 8.126 8.126 7.162 0.964 RESID 163 (M): N 127.730 127.730 125.852 1.878 RESID 163 (M): HA 3.923 3.923 4.568 -0.645 RESID 163 (M): CA 53.600 53.600 55.729 -2.129 RESID 163 (M): CB 31.680 31.680 34.396 -2.716 RESID 163 (M): H 7.323 7.323 8.445 -1.122 RESID 164 (D): N 116.137 116.137 120.151 -4.014 RESID 164 (D): CB 38.550 38.550 41.362 -2.812 RESID 164 (D): H 7.829 7.829 8.140 -0.311 RESID 166 (S): N 115.763 115.763 113.057 2.706 RESID 166 (S): HA 4.296 4.296 3.885 0.411 RESID 166 (S): CA 56.444 56.444 58.614 -2.170 RESID 166 (S): H 8.412 8.412 8.574 -0.162 RESID 167 (Q): N 120.474 120.474 119.078 1.396 RESID 167 (Q): CB 26.384 26.384 28.576 -2.192 RESID 167 (Q): H 7.057 7.057 8.031 -0.974 RESID 168 (P): HA 4.298 4.298 4.266 0.032 RESID 168 (P): CA 58.851 58.851 63.639 -4.788 RESID 168 (P): CB 29.022 29.022 32.209 -3.187 RESID 169 (L): N 122.858 122.858 122.491 0.367 RESID 169 (L): HA 3.880 3.880 4.550 -0.670 RESID 169 (L): CA 51.825 51.825 53.810 -1.985 RESID 169 (L): CB 37.644 37.644 44.219 -6.575 RESID 169 (L): H 8.276 8.276 8.069 0.207 RESID 170 (D): N 125.147 125.147 120.644 4.503 RESID 170 (D): HA 5.034 5.034 4.996 0.038 RESID 170 (D): CA 46.658 46.658 51.796 -5.138 RESID 170 (D): CB 39.500 39.500 44.291 -4.790 RESID 170 (D): H 8.526 8.526 8.640 -0.114 RESID 171 (P): HA 4.185 4.185 4.472 -0.287 RESID 171 (P): CA 61.991 61.991 64.700 -2.709 RESID 172 (R): N 114.400 114.400 115.619 -1.219 RESID 172 (R): HA 4.151 4.151 4.121 0.030 RESID 172 (R): CA 54.264 54.264 55.806 -1.542 RESID 172 (R): CB 26.100 26.100 29.414 -3.314 RESID 172 (R): H 8.021 8.021 8.438 -0.417 RESID 173 (K): N 116.709 116.709 117.122 -0.413 RESID 173 (K): HA 3.399 3.399 4.096 -0.697 RESID 173 (K): CA 52.241 52.241 55.059 -2.818 RESID 173 (K): CB 30.412 30.412 33.663 -3.251 RESID 173 (K): H 7.503 7.503 7.885 -0.382 RESID 174 (T): N 116.000 116.000 115.604 0.396 RESID 174 (T): HA 5.575 5.575 5.316 0.259 RESID 174 (T): CA 58.370 58.370 61.793 -3.423 RESID 174 (T): CB 66.440 66.440 72.290 -5.850 RESID 174 (T): H 7.021 7.021 7.378 -0.357 RESID 175 (I): N 118.745 118.745 123.989 -5.244 RESID 175 (I): HA 5.235 5.235 4.817 0.418 RESID 175 (I): CA 56.456 56.456 59.120 -2.664 RESID 175 (I): CB 36.360 36.360 42.002 -5.642 RESID 175 (I): H 9.553 9.553 9.278 0.275 RESID 176 (F): N 123.502 123.502 127.627 -4.125 RESID 176 (F): HA 5.018 5.018 5.382 -0.364 RESID 176 (F): CA 53.856 53.856 55.218 -1.361 RESID 176 (F): CB 38.872 38.872 43.138 -4.266 RESID 176 (F): H 9.532 9.532 9.183 0.349 RESID 177 (V): N 126.300 126.300 120.857 5.443 RESID 177 (V): CB 29.400 29.400 34.978 -5.578 RESID 177 (V): H 8.203 8.203 8.298 -0.095 RESID 178 (G): N 113.435 113.435 110.702 2.733 RESID 178 (G): CA 41.712 41.712 44.206 -2.494 RESID 178 (G): H 9.187 9.187 8.648 0.539 RESID 179 (G): N 110.967 110.967 107.602 3.365 RESID 179 (G): CA 42.900 42.900 45.552 -2.652 RESID 179 (G): H 8.183 8.183 8.520 -0.337 RESID 180 (V): N 119.877 119.877 120.573 -0.696 RESID 180 (V): HA 3.369 3.369 4.224 -0.856 RESID 180 (V): CA 57.674 57.674 60.142 -2.468 RESID 180 (V): CB 29.469 29.469 32.750 -3.281 RESID 180 (V): H 6.851 6.851 7.857 -1.006 RESID 184 (L): N 120.827 120.827 119.711 1.116 RESID 184 (L): HA 3.971 3.971 4.529 -0.558 RESID 184 (L): CA 53.100 53.100 54.615 -1.515 RESID 184 (L): CB 39.912 39.912 42.758 -2.846 RESID 184 (L): H 7.551 7.551 8.166 -0.615 RESID 185 (R): N 123.737 123.737 117.373 6.364 RESID 185 (R): HA 4.535 4.535 3.873 0.662 RESID 185 (R): CA 52.600 52.600 56.433 -3.833 RESID 185 (R): H 8.489 8.489 7.818 0.671 RESID 186 (A): N 125.300 125.300 126.081 -0.781 RESID 186 (A): HA 3.637 3.637 4.074 -0.437 RESID 186 (A): CA 53.700 53.700 54.938 -1.238 RESID 186 (A): CB 14.628 14.628 19.000 -4.372 RESID 186 (A): H 8.729 8.729 8.398 0.331 RESID 187 (V): N 115.513 115.513 118.300 -2.787 RESID 187 (V): HA 3.045 3.045 2.812 0.233 RESID 187 (V): CA 60.352 60.352 65.846 -5.494 RESID 187 (V): CB 27.370 27.370 30.993 -3.623 RESID 187 (V): H 8.821 8.821 7.888 0.933 RESID 188 (E): N 120.347 120.347 118.016 2.331 RESID 188 (E): HA 3.681 3.681 3.922 -0.241 RESID 188 (E): CA 55.270 55.270 58.644 -3.374 RESID 188 (E): H 6.242 6.242 7.991 -1.749 RESID 189 (L): N 119.337 119.337 120.953 -1.616 RESID 189 (L): HA 3.778 3.778 4.091 -0.313 RESID 189 (L): CA 54.688 54.688 57.439 -2.751 RESID 189 (L): CB 37.744 37.744 41.687 -3.943 RESID 189 (L): H 7.636 7.636 8.001 -0.365 RESID 190 (A): N 118.085 118.085 121.193 -3.108 RESID 190 (A): HA 3.663 3.663 4.039 -0.376 RESID 190 (A): CA 52.445 52.445 54.758 -2.313 RESID 190 (A): CB 15.400 15.400 18.601 -3.201 RESID 190 (A): H 8.230 8.230 7.380 0.850 RESID 191 (M): N 115.808 115.808 117.211 -1.403 RESID 191 (M): HA 3.965 3.965 4.273 -0.308 RESID 191 (M): CA 55.656 55.656 57.577 -1.921 RESID 191 (M): CB 28.888 28.888 31.988 -3.100 RESID 191 (M): H 7.938 7.938 7.476 0.462 RESID 192 (I): N 120.537 120.537 119.868 0.669 RESID 192 (I): HA 3.637 3.637 3.998 -0.361 RESID 192 (I): CA 62.175 62.175 64.784 -2.609 RESID 192 (I): CB 35.991 35.991 38.030 -2.039 RESID 192 (I): H 8.304 8.304 7.580 0.724 RESID 193 (M): N 115.619 115.619 116.435 -0.816 RESID 193 (M): HA 4.426 4.426 4.546 -0.120 RESID 193 (M): CA 54.156 54.156 56.268 -2.112 RESID 193 (M): CB 28.556 28.556 31.525 -2.969 RESID 193 (M): H 7.742 7.742 7.609 0.133 RESID 194 (D): N 122.357 122.357 119.936 2.421 RESID 194 (D): HA 4.329 4.329 4.696 -0.367 RESID 194 (D): CA 55.200 55.200 55.916 -0.716 RESID 194 (D): CB 39.850 39.850 41.090 -1.240 RESID 194 (D): H 8.895 8.895 7.840 1.055 RESID 195 (R): N 118.759 118.759 118.686 0.073 RESID 195 (R): HA 4.030 4.030 4.232 -0.202 RESID 195 (R): CA 55.629 55.629 57.324 -1.695 RESID 195 (R): CB 26.909 26.909 30.307 -3.398 RESID 195 (R): H 7.901 7.901 7.356 0.545 RESID 196 (L): N 117.379 117.379 117.722 -0.343 RESID 196 (L): HA 3.876 3.876 4.206 -0.330 RESID 196 (L): CA 54.184 54.184 55.534 -1.350 RESID 196 (L): CB 39.517 39.517 43.443 -3.926 RESID 196 (L): H 7.296 7.296 7.646 -0.350 RESID 197 (Y): N 114.500 114.500 117.303 -2.803 RESID 197 (Y): HA 4.883 4.883 4.695 0.188 RESID 197 (Y): CA 54.949 54.949 56.233 -1.284 RESID 197 (Y): CB 39.000 39.000 38.780 0.220 RESID 197 (Y): H 8.043 8.043 7.448 0.595 RESID 198 (G): N 110.963 110.963 108.228 2.735 RESID 198 (G): CA 41.400 41.400 46.166 -4.766 RESID 198 (G): H 8.175 8.175 8.022 0.153 RESID 199 (G): N 99.575 99.575 110.552 -10.977 RESID 199 (G): CA 44.301 44.301 44.837 -0.536 RESID 199 (G): H 7.858 7.858 8.567 -0.709 RESID 200 (V): N 121.490 121.490 120.903 0.587 RESID 200 (V): HA 3.786 3.786 3.975 -0.189 RESID 200 (V): CA 61.540 61.540 64.053 -2.513 RESID 200 (V): H 8.190 8.190 7.872 0.318 RESID 201 (C): N 120.400 120.400 122.189 -1.789 RESID 201 (C): HA 5.031 5.031 4.829 0.202 RESID 201 (C): CA 53.600 53.600 57.646 -4.046 RESID 201 (C): CB 26.706 26.706 31.014 -4.308 RESID 201 (C): H 9.276 9.276 8.830 0.446 RESID 202 (Y): N 127.221 127.221 121.384 5.837 RESID 202 (Y): HA 5.293 5.293 5.091 0.202 RESID 202 (Y): CA 54.200 54.200 57.682 -3.482 RESID 202 (Y): CB 39.700 39.700 41.775 -2.075 RESID 202 (Y): H 7.854 7.854 7.656 0.198 RESID 203 (A): N 128.063 128.063 123.229 4.834 RESID 203 (A): CB 20.893 20.893 22.688 -1.795 RESID 203 (A): H 8.249 8.249 8.147 0.102 RESID 204 (G): N 106.826 106.826 105.893 0.933 RESID 204 (G): CA 41.300 41.300 45.477 -4.177 RESID 204 (G): H 8.896 8.896 8.354 0.542 RESID 205 (I): N 121.973 121.973 119.979 1.994 RESID 205 (I): HA 3.636 3.636 4.576 -0.940 RESID 205 (I): CA 53.824 53.824 57.840 -4.016 RESID 205 (I): CB 36.219 36.219 35.655 0.564 RESID 205 (I): H 8.983 8.983 8.035 0.948 RESID 206 (D): N 129.096 129.096 127.264 1.832 RESID 206 (D): CB 37.356 37.356 40.557 -3.201 RESID 206 (D): H 8.867 8.867 8.779 0.088 RESID 207 (T): N 112.733 112.733 110.377 2.356 RESID 207 (T): CB 69.138 69.138 66.575 2.563 RESID 207 (T): H 8.198 8.198 8.192 0.006 RESID 208 (D): N 122.752 122.752 123.108 -0.356 RESID 208 (D): CB 38.600 38.600 43.076 -4.476 RESID 208 (D): H 8.705 8.705 8.092 0.613 RESID 209 (P): HA 4.385 4.385 4.373 0.012 RESID 209 (P): CA 61.536 61.536 64.150 -2.614 RESID 210 (E): N 117.877 117.877 119.377 -1.500 RESID 210 (E): HA 4.312 4.312 4.232 0.080 RESID 210 (E): CA 55.400 55.400 58.178 -2.778 RESID 210 (E): CB 27.400 27.400 29.940 -2.540 RESID 210 (E): H 7.912 7.912 8.807 -0.895 RESID 211 (L): N 118.725 118.725 117.141 1.584 RESID 211 (L): HA 4.475 4.475 4.615 -0.140 RESID 211 (L): CA 51.300 51.300 54.392 -3.092 RESID 211 (L): H 9.869 9.869 7.545 2.324 RESID 212 (K): N 120.489 120.489 117.315 3.174 RESID 212 (K): HA 4.166 4.166 4.009 0.157 RESID 212 (K): CA 53.370 53.370 57.430 -4.060 RESID 212 (K): H 8.177 8.177 8.158 0.019 RESID 213 (Y): N 119.084 119.084 115.624 3.460 RESID 213 (Y): H 7.624 7.624 7.842 -0.218 RESID 214 (P): HA 4.526 4.526 4.570 -0.044 RESID 214 (P): CA 60.514 60.514 61.631 -1.117 RESID 215 (K): N 119.227 119.227 121.912 -2.685 RESID 215 (K): HA 4.380 4.380 4.069 0.311 RESID 215 (K): CA 52.600 52.600 55.469 -2.869 RESID 215 (K): CB 30.856 30.856 32.306 -1.450 RESID 215 (K): H 8.486 8.486 7.984 0.502 RESID 216 (G): N 108.763 108.763 107.473 1.290 RESID 216 (G): CA 42.800 42.800 44.160 -1.360 RESID 216 (G): H 8.239 8.239 7.420 0.819 RESID 217 (A): N 121.000 121.000 120.120 0.880 RESID 217 (A): HA 4.959 4.959 3.863 1.096 RESID 217 (A): CA 47.923 47.923 52.653 -4.730 RESID 217 (A): CB 20.406 20.406 18.902 1.504 RESID 217 (A): H 7.579 7.579 8.131 -0.552 RESID 218 (G): N 106.354 106.354 106.045 0.309 RESID 218 (G): CA 42.433 42.433 43.921 -1.488 RESID 218 (G): H 8.564 8.564 7.932 0.632 RESID 219 (R): N 118.822 118.822 117.777 1.045 RESID 219 (R): HA 5.571 5.571 5.288 0.283 RESID 219 (R): CA 51.556 51.556 54.639 -3.083 RESID 219 (R): CB 32.156 32.156 34.149 -1.993 RESID 219 (R): H 9.130 9.130 8.700 0.430 RESID 220 (V): N 118.600 118.600 119.713 -1.113 RESID 220 (V): CB 31.980 31.980 36.917 -4.937 RESID 220 (V): H 8.255 8.255 8.461 -0.206 RESID 221 (A): N 129.942 129.942 124.482 5.460 RESID 221 (A): HA 5.255 5.255 5.416 -0.161 RESID 221 (A): CA 47.541 47.541 49.625 -2.084 RESID 221 (A): CB 19.670 19.670 22.669 -2.999 RESID 221 (A): H 9.174 9.174 8.860 0.314 RESID 222 (F): N 120.412 120.412 119.153 1.259 RESID 222 (F): HA 5.576 5.576 5.194 0.382 RESID 222 (F): CA 53.756 53.756 56.498 -2.742 RESID 222 (F): CB 40.012 40.012 43.257 -3.245 RESID 222 (F): H 8.593 8.593 8.875 -0.282 RESID 223 (S): N 113.626 113.626 116.245 -2.619 RESID 223 (S): HA 4.571 4.571 4.405 0.166 RESID 223 (S): CA 54.656 54.656 59.244 -4.588 RESID 223 (S): CB 61.500 61.500 63.712 -2.212 RESID 223 (S): H 10.174 10.174 9.264 0.910 RESID 224 (N): N 116.627 116.627 120.051 -3.424 RESID 224 (N): HA 5.065 5.065 4.986 0.079 RESID 224 (N): CA 49.080 49.080 52.716 -3.636 RESID 224 (N): CB 39.400 39.400 41.360 -1.960 RESID 224 (N): H 7.408 7.408 7.960 -0.552 RESID 226 (Q): N 119.285 119.285 118.871 0.414 RESID 226 (Q): HA 3.963 3.963 4.393 -0.430 RESID 226 (Q): CA 56.956 56.956 58.635 -1.679 RESID 226 (Q): CB 24.619 24.619 28.054 -3.435 RESID 226 (Q): H 8.333 8.333 8.682 -0.349 RESID 227 (S): N 119.603 119.603 115.041 4.562 RESID 227 (S): HA 3.980 3.980 4.091 -0.111 RESID 227 (S): CA 59.900 59.900 61.326 -1.426 RESID 227 (S): H 8.552 8.552 8.458 0.094 RESID 228 (Y): N 119.238 119.238 122.987 -3.749 RESID 228 (Y): HA 3.092 3.092 3.759 -0.667 RESID 228 (Y): CA 57.647 57.647 61.159 -3.512 RESID 228 (Y): CB 35.000 35.000 38.368 -3.368 RESID 228 (Y): H 6.406 6.406 7.388 -0.982 RESID 229 (I): N 117.976 117.976 115.120 2.856 RESID 229 (I): HA 3.305 3.305 3.411 -0.106 RESID 229 (I): CA 59.555 59.555 62.036 -2.481 RESID 229 (I): CB 33.770 33.770 36.987 -3.217 RESID 229 (I): H 8.335 8.335 7.378 0.957 RESID 230 (A): N 125.103 125.103 120.440 4.663 RESID 230 (A): HA 3.843 3.843 4.187 -0.344 RESID 230 (A): CA 51.974 51.974 53.631 -1.657 RESID 230 (A): CB 14.870 14.870 18.268 -3.398 RESID 230 (A): H 7.846 7.846 7.294 0.552 RESID 231 (A): N 121.300 121.300 120.879 0.421 RESID 231 (A): HA 2.892 2.892 3.211 -0.319 RESID 231 (A): CA 51.377 51.377 53.415 -2.038 RESID 231 (A): CB 15.256 15.256 19.190 -3.934 RESID 231 (A): H 7.089 7.089 6.981 0.108 RESID 232 (I): N 110.635 110.635 111.445 -0.810 RESID 232 (I): HA 3.606 3.606 4.266 -0.660 RESID 232 (I): CA 59.771 59.771 59.810 -0.039 RESID 232 (I): CB 34.000 34.000 37.210 -3.210 RESID 232 (I): H 7.622 7.622 7.146 0.476 RESID 233 (S): N 116.296 116.296 116.796 -0.500 RESID 233 (S): HA 4.114 4.114 4.268 -0.154 RESID 233 (S): CA 57.670 57.670 59.710 -2.040 RESID 233 (S): CB 59.844 59.844 63.987 -4.143 RESID 233 (S): H 7.870 7.870 7.655 0.215 RESID 234 (A): N 124.630 124.630 121.732 2.898 RESID 234 (A): HA 4.325 4.325 4.518 -0.193 RESID 234 (A): CA 50.156 50.156 51.550 -1.395 RESID 234 (A): CB 15.990 15.990 20.629 -4.639 RESID 234 (A): H 7.149 7.149 7.018 0.132 RESID 235 (R): N 114.759 114.759 119.924 -5.165 RESID 235 (R): HA 3.765 3.765 3.982 -0.217 RESID 235 (R): CA 57.750 57.750 58.010 -0.260 RESID 235 (R): CB 26.700 26.700 30.788 -4.088 RESID 235 (R): H 7.422 7.422 8.503 -1.081 RESID 236 (F): N 117.014 117.014 116.510 0.504 RESID 236 (F): HA 5.663 5.663 5.461 0.202 RESID 236 (F): CA 52.925 52.925 56.724 -3.799 RESID 236 (F): CB 38.604 38.604 41.174 -2.570 RESID 236 (F): H 8.421 8.421 7.651 0.770 RESID 237 (V): N 120.780 120.780 120.320 0.460 RESID 237 (V): HA 4.319 4.319 4.579 -0.260 RESID 237 (V): CA 57.200 57.200 59.494 -2.294 RESID 237 (V): CB 32.790 32.790 33.125 -0.335 RESID 237 (V): H 8.742 8.742 8.033 0.709 RESID 238 (Q): N 126.744 126.744 120.019 6.725 RESID 238 (Q): HA 4.413 4.413 4.623 -0.210 RESID 238 (Q): CA 51.800 51.800 55.843 -4.043 RESID 238 (Q): CB 24.970 24.970 29.679 -4.709 RESID 238 (Q): H 8.605 8.605 8.659 -0.054 RESID 239 (L): N 128.655 128.655 125.885 2.770 RESID 239 (L): HA 4.278 4.278 4.731 -0.454 RESID 239 (L): CA 51.400 51.400 54.854 -3.454 RESID 239 (L): CB 38.950 38.950 43.391 -4.441 RESID 239 (L): H 9.109 9.109 8.677 0.432 RESID 240 (Q): N 123.073 123.073 121.338 1.735 RESID 240 (Q): HA 5.158 5.158 5.085 0.073 RESID 240 (Q): CA 51.336 51.336 54.914 -3.578 RESID 240 (Q): CB 27.440 27.440 32.930 -5.490 RESID 240 (Q): H 7.914 7.914 8.612 -0.698 RESID 241 (H): N 124.563 124.563 119.169 5.394 RESID 241 (H): HA 4.474 4.474 4.714 -0.240 RESID 241 (H): CA 53.544 53.544 56.186 -2.642 RESID 241 (H): CB 29.380 29.380 31.920 -2.540 RESID 241 (H): H 8.410 8.410 8.929 -0.519 RESID 243 (E): HA 4.184 4.184 4.280 -0.096 RESID 243 (E): CA 53.556 53.556 56.864 -3.308 RESID 244 (I): N 122.000 122.000 122.034 -0.034 RESID 244 (I): CB 34.812 34.812 38.929 -4.117 RESID 244 (I): H 8.175 8.175 7.490 0.685 RESID 245 (D): N 128.457 128.457 126.996 1.461 RESID 245 (D): HA 5.239 5.239 5.173 0.066 RESID 245 (D): CA 50.399 50.399 52.924 -2.525 RESID 245 (D): CB 38.200 38.200 43.249 -5.049 RESID 245 (D): H 8.367 8.367 8.465 -0.098 RESID 246 (K): N 124.528 124.528 122.853 1.675 RESID 246 (K): HA 4.604 4.604 4.675 -0.071 RESID 246 (K): CA 51.500 51.500 55.006 -3.506 RESID 246 (K): CB 33.700 33.700 36.921 -3.221 RESID 246 (K): H 8.604 8.604 8.443 0.161 RESID 247 (R): N 127.781 127.781 120.666 7.115 RESID 247 (R): HA 4.817 4.817 5.554 -0.737 RESID 247 (R): CA 53.000 53.000 55.003 -2.003 RESID 247 (R): CB 28.125 28.125 33.603 -5.478 RESID 247 (R): H 8.563 8.563 8.510 0.053 RESID 248 (V): N 121.150 121.150 118.636 2.514 RESID 248 (V): HA 4.909 4.909 4.426 0.483 RESID 248 (V): CA 56.105 56.105 61.108 -5.003 RESID 248 (V): CB 30.376 30.376 36.491 -6.115 RESID 248 (V): H 9.122 9.122 8.462 0.660 RESID 249 (E): N 121.810 121.810 125.547 -3.737 RESID 249 (E): HA 5.024 5.024 4.553 0.471 RESID 249 (E): CA 51.188 51.188 54.990 -3.802 RESID 249 (E): CB 29.344 29.344 31.387 -2.043 RESID 249 (E): H 8.178 8.178 8.392 -0.214 RESID 250 (V): N 124.485 124.485 121.088 3.397 RESID 250 (V): HA 5.101 5.101 5.325 -0.224 RESID 250 (V): CA 57.286 57.286 59.449 -2.163 RESID 250 (V): CB 30.926 30.926 35.675 -4.750 RESID 250 (V): H 9.034 9.034 8.383 0.651 RESID 251 (K): N 123.500 123.500 120.085 3.415 RESID 251 (K): HA 4.954 4.954 4.849 0.105 RESID 251 (K): CA 50.134 50.134 53.234 -3.100 RESID 251 (K): CB 31.500 31.500 32.605 -1.105 RESID 251 (K): H 8.909 8.909 9.011 -0.102 RESID 252 (P): HA 4.559 4.559 4.535 0.024 RESID 252 (P): CA 61.000 61.000 63.596 -2.596 RESID 252 (P): CB 29.156 29.156 31.984 -2.828 RESID 253 (Y): N 124.363 124.363 126.689 -2.326 RESID 253 (Y): HA 4.433 4.433 4.581 -0.148 RESID 253 (Y): CA 56.244 56.244 59.670 -3.426 RESID 253 (Y): CB 37.156 37.156 39.731 -2.575 RESID 253 (Y): H 8.558 8.558 8.431 0.127 RESID 254 (V): HA 3.956 3.956 3.989 -0.033 RESID 254 (V): CA 58.105 58.105 60.941 -2.836 RESID 254 (V): CB 29.956 29.956 34.716 -4.760 N HA C CA CB H RESID 58 (E): 0.530 ----- ----- ----- ----- -0.040 RESID 59 (R): -1.917 ----- ----- ----- ----- -0.274 RESID 60 (V): -0.489 -0.157 ----- -3.939 -4.273 -0.259 RESID 61 (E): 0.816 -0.353 ----- -1.869 -4.163 0.147 RESID 62 (R): ----- ----- ----- ----- -2.760 ----- RESID 63 (Y): 1.801 0.367 ----- -3.556 -2.767 0.166 RESID 64 (S): -6.617 ----- ----- ----- ----- 0.349 RESID 65 (R): 11.062 0.046 ----- -1.477 -0.979 0.427 RESID 66 (K): 1.533 -0.191 ----- -3.280 ----- 0.450 RESID 67 (V): 2.275 -0.390 ----- -2.934 -2.350 1.066 RESID 68 (F): -1.954 ----- ----- ----- -4.604 -1.802 RESID 69 (V): -1.694 0.451 ----- -3.385 -3.390 -0.616 RESID 70 (G): -4.838 ----- ----- ----- ----- 1.137 RESID 71 (G): 2.754 ----- ----- -2.772 ----- -0.509 RESID 72 (L): ----- -0.289 ----- -3.648 ----- ----- RESID 74 (P): ----- -0.093 ----- -3.228 ----- ----- RESID 75 (D): -2.878 -0.883 ----- -4.552 -5.911 0.182 RESID 76 (I): -1.913 ----- ----- ----- -2.839 -0.543 RESID 77 (D): 1.973 0.115 ----- -4.091 -3.478 -0.143 RESID 78 (E): -1.064 -0.255 ----- -2.365 0.299 -0.441 RESID 79 (D): 3.588 -0.048 ----- -2.533 -4.436 -0.080 RESID 80 (E): 3.606 -0.008 ----- -2.662 -2.766 0.871 RESID 81 (I): 2.907 -0.485 ----- -1.152 -3.063 1.295 RESID 82 (T): 0.593 -0.467 ----- -1.110 -2.862 0.693 RESID 83 (A): -0.692 -0.560 ----- -1.591 -3.295 0.839 RESID 84 (S): -2.237 0.044 ----- -2.650 -3.313 0.266 RESID 85 (F): -0.832 -0.131 ----- -1.133 -1.070 -0.207 RESID 86 (R): 0.566 ----- ----- ----- -4.510 0.476 RESID 87 (R): 0.469 -0.054 ----- -3.130 -3.651 -0.242 RESID 88 (F): -0.518 -0.221 ----- -1.215 -3.356 0.097 RESID 89 (G): 3.129 ----- ----- -2.625 ----- 0.304 RESID 90 (P): ----- -0.280 ----- -2.604 -3.283 ----- RESID 91 (L): 6.426 0.639 ----- -0.656 -4.427 0.321 RESID 92 (I): 2.863 -0.199 ----- -2.665 -2.427 -0.325 RESID 93 (V): 3.305 ----- ----- ----- -5.396 0.227 RESID 94 (D): 1.385 ----- ----- ----- -1.767 0.093 RESID 95 (W): -0.300 ----- ----- ----- ----- 0.124 RESID 98 (K): 1.392 -0.281 ----- 0.022 ----- 0.330 RESID 99 (A): ----- -0.533 ----- -0.435 -5.916 ----- RESID 100 (E): -2.906 -0.375 ----- -1.903 ----- -0.380 RESID 104 (Y): 2.814 ----- ----- ----- ----- 0.334 RESID 105 (F): -5.000 0.272 ----- -4.363 -5.327 -1.184 RESID 108 (K): -7.663 ----- ----- ----- ----- -0.466 RESID 110 (Y): -2.595 0.330 ----- -3.261 ----- -0.506 RESID 111 (A): -2.992 0.103 ----- -3.838 -3.360 0.173 RESID 112 (F): 0.282 0.038 ----- -4.496 -4.433 0.814 RESID 113 (L): -0.537 -0.547 ----- -5.157 -5.413 0.084 RESID 114 (L): 2.934 ----- ----- ----- -7.797 0.297 RESID 115 (F): 5.476 0.366 ----- -1.047 -6.412 0.616 RESID 116 (Q): 3.247 -0.456 ----- -1.206 -3.291 -0.907 RESID 117 (D): -1.628 0.182 ----- -3.690 -1.459 1.122 RESID 118 (E): 5.320 -0.357 ----- -0.659 ----- 0.544 RESID 119 (S): 0.822 ----- ----- ----- -2.216 0.647 RESID 120 (S): 1.252 -0.194 ----- -2.915 -2.796 0.360 RESID 121 (V): -0.274 0.826 ----- -5.494 -3.195 0.290 RESID 122 (Q): -2.621 -0.195 ----- -2.477 -2.807 -0.145 RESID 123 (A): -2.462 -0.010 ----- -2.931 -3.259 -0.152 RESID 124 (L): 4.604 -0.077 ----- -2.764 -2.610 0.308 RESID 125 (I): 2.325 -0.388 ----- -0.710 -3.054 0.808 RESID 126 (D): -1.571 -0.172 ----- -1.771 -3.632 0.451 RESID 127 (A): -0.034 -0.072 ----- -2.802 -2.069 0.280 RESID 128 (C): -0.089 -0.411 ----- 1.284 -3.182 -0.097 RESID 129 (I): 1.231 0.002 ----- -3.582 -2.030 0.274 RESID 130 (E): 3.358 0.559 ----- -3.675 -4.623 0.028 RESID 131 (E): 2.355 -0.113 ----- -2.302 -2.105 0.451 RESID 132 (D): ----- -0.157 ----- -3.327 -3.510 ----- RESID 133 (G): -0.085 ----- ----- -2.637 ----- 0.906 RESID 134 (K): 5.643 -0.094 ----- -3.252 ----- 0.468 RESID 135 (L): 3.554 0.055 ----- -2.451 -4.150 0.291 RESID 136 (Y): 0.254 0.369 ----- -3.692 -2.900 0.683 RESID 137 (L): 2.761 ----- ----- ----- -2.992 -0.316 RESID 138 (C): -4.012 0.531 ----- -2.015 -2.363 -0.256 RESID 139 (V): -6.053 -0.139 ----- -3.270 ----- 0.107 RESID 140 (S): -1.699 0.741 ----- -3.155 -0.766 -0.011 RESID 141 (S): 7.455 ----- ----- ----- ----- 1.458 RESID 142 (P): ----- -0.212 ----- -2.295 ----- ----- RESID 143 (T): -9.407 0.097 ----- -6.056 -2.203 0.020 RESID 144 (I): 5.807 -0.239 ----- -1.387 -5.135 -0.174 RESID 145 (K): 5.245 0.437 ----- -8.030 -2.673 -0.155 RESID 146 (D): 8.707 -1.028 ----- -1.592 -7.408 1.448 RESID 147 (K): -1.086 ----- ----- ----- ----- -0.065 RESID 148 (P): ----- ----- ----- ----- -3.080 ----- RESID 149 (V): -0.883 0.997 ----- -5.348 -3.681 0.774 RESID 150 (Q): -3.610 ----- ----- ----- -4.897 0.047 RESID 151 (I): 6.385 ----- ----- ----- -7.147 0.372 RESID 152 (R): 1.398 0.373 ----- -3.788 ----- 0.461 RESID 153 (P): ----- 0.433 ----- -3.902 -2.744 ----- RESID 154 (W): 3.591 0.298 ----- -3.401 ----- 2.518 RESID 155 (N): 7.959 -0.627 ----- -2.579 -6.701 0.454 RESID 156 (L): 3.423 -0.487 ----- -0.343 -2.628 0.006 RESID 157 (S): -5.594 -0.322 ----- -2.269 -5.149 -0.006 RESID 158 (D): -1.143 -0.100 ----- -1.986 -4.589 -0.952 RESID 159 (S): -3.732 -0.027 ----- -2.978 -2.841 -0.827 RESID 160 (D): 3.083 0.284 ----- -1.553 -0.319 -0.255 RESID 161 (F): 3.153 ----- ----- ----- -5.079 0.312 RESID 162 (V): 6.342 -0.495 ----- -1.957 -6.233 0.964 RESID 163 (M): 1.878 -0.645 ----- -2.129 -2.716 -1.122 RESID 164 (D): -4.014 ----- ----- ----- -2.812 -0.311 RESID 166 (S): 2.706 0.411 ----- -2.170 ----- -0.162 RESID 167 (Q): 1.396 ----- ----- ----- -2.192 -0.974 RESID 168 (P): ----- 0.032 ----- -4.788 -3.187 ----- RESID 169 (L): 0.367 -0.670 ----- -1.985 -6.575 0.207 RESID 170 (D): 4.503 0.038 ----- -5.138 -4.790 -0.114 RESID 171 (P): ----- -0.287 ----- -2.709 ----- ----- RESID 172 (R): -1.219 0.030 ----- -1.542 -3.314 -0.417 RESID 173 (K): -0.413 -0.697 ----- -2.818 -3.251 -0.382 RESID 174 (T): 0.396 0.259 ----- -3.423 -5.850 -0.357 RESID 175 (I): -5.244 0.418 ----- -2.664 -5.642 0.275 RESID 176 (F): -4.125 -0.364 ----- -1.361 -4.266 0.349 RESID 177 (V): 5.443 ----- ----- ----- -5.578 -0.095 RESID 178 (G): 2.733 ----- ----- -2.494 ----- 0.539 RESID 179 (G): 3.365 ----- ----- -2.652 ----- -0.337 RESID 180 (V): -0.696 -0.856 ----- -2.468 -3.281 -1.006 RESID 184 (L): 1.116 -0.558 ----- -1.515 -2.846 -0.615 RESID 185 (R): 6.364 0.662 ----- -3.833 ----- 0.671 RESID 186 (A): -0.781 -0.437 ----- -1.238 -4.372 0.331 RESID 187 (V): -2.787 0.233 ----- -5.494 -3.623 0.933 RESID 188 (E): 2.331 -0.241 ----- -3.374 ----- -1.749 RESID 189 (L): -1.616 -0.313 ----- -2.751 -3.943 -0.365 RESID 190 (A): -3.108 -0.376 ----- -2.313 -3.201 0.850 RESID 191 (M): -1.403 -0.308 ----- -1.921 -3.100 0.462 RESID 192 (I): 0.669 -0.361 ----- -2.609 -2.039 0.724 RESID 193 (M): -0.816 -0.120 ----- -2.112 -2.969 0.133 RESID 194 (D): 2.421 -0.367 ----- -0.716 -1.240 1.055 RESID 195 (R): 0.073 -0.202 ----- -1.695 -3.398 0.545 RESID 196 (L): -0.343 -0.330 ----- -1.350 -3.926 -0.350 RESID 197 (Y): -2.803 0.188 ----- -1.284 0.220 0.595 RESID 198 (G): 2.735 ----- ----- -4.766 ----- 0.153 RESID 199 (G): -10.977 ----- ----- -0.536 ----- -0.709 RESID 200 (V): 0.587 -0.189 ----- -2.513 ----- 0.318 RESID 201 (C): -1.789 0.202 ----- -4.046 -4.308 0.446 RESID 202 (Y): 5.837 0.202 ----- -3.482 -2.075 0.198 RESID 203 (A): 4.834 ----- ----- ----- -1.795 0.102 RESID 204 (G): 0.933 ----- ----- -4.177 ----- 0.542 RESID 205 (I): 1.994 -0.940 ----- -4.016 0.564 0.948 RESID 206 (D): 1.832 ----- ----- ----- -3.201 0.088 RESID 207 (T): 2.356 ----- ----- ----- 2.563 0.006 RESID 208 (D): -0.356 ----- ----- ----- -4.476 0.613 RESID 209 (P): ----- 0.012 ----- -2.614 ----- ----- RESID 210 (E): -1.500 0.080 ----- -2.778 -2.540 -0.895 RESID 211 (L): 1.584 -0.140 ----- -3.092 ----- 2.324 RESID 212 (K): 3.174 0.157 ----- -4.060 ----- 0.019 RESID 213 (Y): 3.460 ----- ----- ----- ----- -0.218 RESID 214 (P): ----- -0.044 ----- -1.117 ----- ----- RESID 215 (K): -2.685 0.311 ----- -2.869 -1.450 0.502 RESID 216 (G): 1.290 ----- ----- -1.360 ----- 0.819 RESID 217 (A): 0.880 1.096 ----- -4.730 1.504 -0.552 RESID 218 (G): 0.309 ----- ----- -1.488 ----- 0.632 RESID 219 (R): 1.045 0.283 ----- -3.083 -1.993 0.430 RESID 220 (V): -1.113 ----- ----- ----- -4.937 -0.206 RESID 221 (A): 5.460 -0.161 ----- -2.084 -2.999 0.314 RESID 222 (F): 1.259 0.382 ----- -2.742 -3.245 -0.282 RESID 223 (S): -2.619 0.166 ----- -4.588 -2.212 0.910 RESID 224 (N): -3.424 0.079 ----- -3.636 -1.960 -0.552 RESID 226 (Q): 0.414 -0.430 ----- -1.679 -3.435 -0.349 RESID 227 (S): 4.562 -0.111 ----- -1.426 ----- 0.094 RESID 228 (Y): -3.749 -0.667 ----- -3.512 -3.368 -0.982 RESID 229 (I): 2.856 -0.106 ----- -2.481 -3.217 0.957 RESID 230 (A): 4.663 -0.344 ----- -1.657 -3.398 0.552 RESID 231 (A): 0.421 -0.319 ----- -2.038 -3.934 0.108 RESID 232 (I): -0.810 -0.660 ----- -0.039 -3.210 0.476 RESID 233 (S): -0.500 -0.154 ----- -2.040 -4.143 0.215 RESID 234 (A): 2.898 -0.193 ----- -1.395 -4.639 0.132 RESID 235 (R): -5.165 -0.217 ----- -0.260 -4.088 -1.081 RESID 236 (F): 0.504 0.202 ----- -3.799 -2.570 0.770 RESID 237 (V): 0.460 -0.260 ----- -2.294 -0.335 0.709 RESID 238 (Q): 6.725 -0.210 ----- -4.043 -4.709 -0.054 RESID 239 (L): 2.770 -0.454 ----- -3.454 -4.441 0.432 RESID 240 (Q): 1.735 0.073 ----- -3.578 -5.490 -0.698 RESID 241 (H): 5.394 -0.240 ----- -2.642 -2.540 -0.519 RESID 243 (E): ----- -0.096 ----- -3.308 ----- ----- RESID 244 (I): -0.034 ----- ----- ----- -4.117 0.685 RESID 245 (D): 1.461 0.066 ----- -2.525 -5.049 -0.098 RESID 246 (K): 1.675 -0.071 ----- -3.506 -3.221 0.161 RESID 247 (R): 7.115 -0.737 ----- -2.003 -5.478 0.053 RESID 248 (V): 2.514 0.483 ----- -5.003 -6.115 0.660 RESID 249 (E): -3.737 0.471 ----- -3.802 -2.043 -0.214 RESID 250 (V): 3.397 -0.224 ----- -2.163 -4.750 0.651 RESID 251 (K): 3.415 0.105 ----- -3.100 -1.105 -0.102 RESID 252 (P): ----- 0.024 ----- -2.596 -2.828 ----- RESID 253 (Y): -2.326 -0.148 ----- -3.426 -2.575 0.127 RESID 254 (V): ----- -0.033 ----- -2.836 -4.760 ----- DATA CS_STAT_INFO N RMS: 3.526 ppm Count: 166 Average Difference: -0.761 +/- 3.453 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 160 Average Difference: 0.064 +/- 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: 3.008 ppm Count: 150 Average Difference: 2.701 +/- 1.328 ppm DATA CS_STAT_INFO CB RMS: 3.789 ppm Count: 140 Average Difference: 3.408 +/- 1.662 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 166 Average Difference: -0.148 +/- 0.624 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.468 35.468 40.265 -4.797 RESID 58 (E): N 120.363 120.363 119.566 0.797 RESID 58 (E): H 8.395 8.395 8.638 -0.243 RESID 59 (R): N 122.663 122.663 122.644 0.019 RESID 59 (R): H 8.325 8.325 8.384 -0.059 RESID 60 (V): N 123.499 123.499 116.854 6.645 RESID 60 (V): HA 4.104 4.104 3.770 0.334 RESID 60 (V): CA 58.633 58.633 63.340 -4.707 RESID 60 (V): CB 29.469 29.469 31.725 -2.256 RESID 60 (V): H 8.178 8.178 8.407 -0.229 RESID 61 (E): N 125.053 125.053 120.042 5.011 RESID 61 (E): HA 4.227 4.227 4.477 -0.250 RESID 61 (E): CA 53.560 53.560 54.830 -1.270 RESID 61 (E): CB 27.328 27.328 33.255 -5.928 RESID 61 (E): H 8.409 8.409 8.458 -0.049 RESID 62 (R): CB 30.083 30.083 30.486 -0.404 RESID 63 (Y): N 119.617 119.617 118.503 1.114 RESID 63 (Y): HA 5.614 5.614 5.097 0.517 RESID 63 (Y): CA 53.400 53.400 56.764 -3.364 RESID 63 (Y): CB 39.590 39.590 41.987 -2.397 RESID 63 (Y): H 8.834 8.834 8.074 0.760 RESID 64 (S): N 111.147 111.147 116.628 -5.481 RESID 64 (S): H 8.671 8.671 8.586 0.085 RESID 65 (R): N 126.377 126.377 116.417 9.960 RESID 65 (R): HA 4.164 4.164 3.968 0.196 RESID 65 (R): CA 56.006 56.006 57.542 -1.536 RESID 65 (R): CB 27.010 27.010 28.315 -1.305 RESID 65 (R): H 8.962 8.962 8.245 0.717 RESID 66 (K): N 120.363 120.363 118.431 1.932 RESID 66 (K): HA 5.252 5.252 5.374 -0.122 RESID 66 (K): CA 51.494 51.494 54.376 -2.882 RESID 66 (K): H 8.277 8.277 7.400 0.877 RESID 67 (V): N 127.169 127.169 124.977 2.192 RESID 67 (V): HA 4.381 4.381 4.624 -0.243 RESID 67 (V): CA 57.844 57.844 60.084 -2.240 RESID 67 (V): CB 32.834 32.834 34.901 -2.067 RESID 67 (V): H 9.393 9.393 8.218 1.175 RESID 68 (F): N 127.439 127.439 130.022 -2.583 RESID 68 (F): CB 37.094 37.094 40.898 -3.804 RESID 68 (F): H 7.479 7.479 9.231 -1.752 RESID 69 (V): N 126.365 126.365 128.444 -2.079 RESID 69 (V): HA 5.053 5.053 4.602 0.451 RESID 69 (V): CA 56.056 56.056 59.048 -2.992 RESID 69 (V): CB 30.388 30.388 33.887 -3.499 RESID 69 (V): H 7.950 7.950 8.640 -0.690 RESID 70 (G): N 109.507 109.507 115.458 -5.951 RESID 70 (G): H 8.748 8.748 7.705 1.043 RESID 71 (G): N 110.130 110.130 106.287 3.843 RESID 71 (G): CA 42.756 42.756 45.996 -3.240 RESID 71 (G): H 7.877 7.877 8.668 -0.791 RESID 72 (L): HA 3.982 3.982 4.561 -0.579 RESID 72 (L): CA 50.088 50.088 51.744 -1.656 RESID 74 (P): HA 4.334 4.334 4.314 0.020 RESID 74 (P): CA 60.614 60.614 64.350 -3.736 RESID 75 (D): N 114.536 114.536 116.461 -1.925 RESID 75 (D): HA 3.994 3.994 4.743 -0.749 RESID 75 (D): CA 48.860 48.860 53.499 -4.639 RESID 75 (D): CB 35.751 35.751 42.660 -6.909 RESID 75 (D): H 8.300 8.300 7.521 0.779 RESID 76 (I): N 118.839 118.839 122.211 -3.372 RESID 76 (I): CB 38.025 38.025 36.928 1.097 RESID 76 (I): H 6.946 6.946 8.323 -1.377 RESID 77 (D): N 124.806 124.806 122.950 1.856 RESID 77 (D): HA 4.970 4.970 4.488 0.482 RESID 77 (D): CA 48.440 48.440 53.743 -5.303 RESID 77 (D): CB 39.635 39.635 41.876 -2.241 RESID 77 (D): H 8.119 8.119 7.990 0.129 RESID 78 (E): N 117.942 117.942 118.890 -0.948 RESID 78 (E): HA 3.865 3.865 4.073 -0.208 RESID 78 (E): CA 57.450 57.450 59.869 -2.419 RESID 78 (E): CB 29.787 29.787 29.910 -0.123 RESID 78 (E): H 8.607 8.607 8.440 0.167 RESID 79 (D): N 122.190 122.190 118.172 4.018 RESID 79 (D): HA 4.441 4.441 4.577 -0.136 RESID 79 (D): CA 54.640 54.640 57.269 -2.629 RESID 79 (D): CB 36.730 36.730 40.685 -3.955 RESID 79 (D): H 8.580 8.580 8.891 -0.311 RESID 80 (E): N 123.463 123.463 119.863 3.600 RESID 80 (E): HA 4.251 4.251 4.260 -0.009 RESID 80 (E): CA 55.610 55.610 58.320 -2.710 RESID 80 (E): CB 26.515 26.515 29.613 -3.098 RESID 80 (E): H 8.601 8.601 7.964 0.637 RESID 81 (I): N 122.290 122.290 120.193 2.097 RESID 81 (I): HA 3.592 3.592 3.984 -0.392 RESID 81 (I): CA 63.689 63.689 65.060 -1.371 RESID 81 (I): CB 35.100 35.100 37.943 -2.843 RESID 81 (I): H 8.857 8.857 7.633 1.224 RESID 82 (T): N 116.051 116.051 114.572 1.479 RESID 82 (T): HA 3.669 3.669 4.135 -0.466 RESID 82 (T): CA 65.000 65.000 65.450 -0.450 RESID 82 (T): CB 65.353 65.353 68.744 -3.391 RESID 82 (T): H 8.528 8.528 7.719 0.809 RESID 83 (A): N 121.471 121.471 121.074 0.397 RESID 83 (A): HA 4.019 4.019 4.502 -0.483 RESID 83 (A): CA 51.995 51.995 53.254 -1.259 RESID 83 (A): CB 15.133 15.133 18.904 -3.771 RESID 83 (A): H 8.349 8.349 7.456 0.893 RESID 84 (S): N 113.400 113.400 114.584 -1.184 RESID 84 (S): HA 4.223 4.223 4.121 0.102 RESID 84 (S): CA 58.724 58.724 60.601 -1.877 RESID 84 (S): CB 60.389 60.389 63.808 -3.419 RESID 84 (S): H 7.833 7.833 7.624 0.209 RESID 85 (F): N 114.599 114.599 115.920 -1.321 RESID 85 (F): HA 4.963 4.963 5.092 -0.129 RESID 85 (F): CA 55.880 55.880 56.996 -1.116 RESID 85 (F): CB 38.832 38.832 39.147 -0.315 RESID 85 (F): H 7.496 7.496 7.740 -0.244 RESID 86 (R): N 121.909 121.909 121.721 0.188 RESID 86 (R): CB 25.880 25.880 30.288 -4.408 RESID 86 (R): H 8.271 8.271 8.045 0.226 RESID 87 (R): N 117.880 117.880 117.622 0.258 RESID 87 (R): HA 4.050 4.050 4.079 -0.029 RESID 87 (R): CA 54.220 54.220 57.617 -3.397 RESID 87 (R): CB 25.306 25.306 29.066 -3.760 RESID 87 (R): H 7.910 7.910 8.223 -0.313 RESID 88 (F): N 118.900 118.900 119.358 -0.458 RESID 88 (F): HA 4.562 4.562 4.834 -0.272 RESID 88 (F): CA 55.800 55.800 57.611 -1.811 RESID 88 (F): CB 35.200 35.200 38.716 -3.516 RESID 88 (F): H 7.683 7.683 7.428 0.255 RESID 89 (G): N 110.827 110.827 107.623 3.204 RESID 89 (G): CA 41.556 41.556 44.102 -2.546 RESID 89 (G): H 7.753 7.753 7.486 0.267 RESID 90 (P): HA 4.343 4.343 4.516 -0.173 RESID 90 (P): CA 60.550 60.550 63.512 -2.962 RESID 90 (P): CB 29.152 29.152 31.975 -2.823 RESID 91 (L): N 121.283 121.283 117.912 3.371 RESID 91 (L): HA 5.067 5.067 4.735 0.332 RESID 91 (L): CA 52.156 52.156 52.376 -0.220 RESID 91 (L): CB 40.629 40.629 44.713 -4.084 RESID 91 (L): H 8.126 8.126 7.941 0.185 RESID 92 (I): N 116.247 116.247 116.079 0.168 RESID 92 (I): HA 4.364 4.364 4.461 -0.097 RESID 92 (I): CA 56.826 56.826 59.984 -3.158 RESID 92 (I): CB 38.677 38.677 41.241 -2.564 RESID 92 (I): H 7.710 7.710 7.969 -0.259 RESID 93 (V): N 123.750 123.750 121.169 2.581 RESID 93 (V): CB 30.370 30.370 35.528 -5.158 RESID 93 (V): H 8.546 8.546 8.320 0.226 RESID 94 (D): N 125.735 125.735 124.513 1.222 RESID 94 (D): CB 43.406 43.406 44.684 -1.278 RESID 94 (D): H 9.225 9.225 8.872 0.353 RESID 95 (W): N 117.467 117.467 117.058 0.409 RESID 95 (W): H 7.707 7.707 7.374 0.333 RESID 98 (K): N 123.557 123.557 122.995 0.562 RESID 98 (K): HA 3.705 3.705 4.105 -0.400 RESID 98 (K): CA 57.056 57.056 56.753 0.303 RESID 98 (K): H 7.822 7.822 7.448 0.374 RESID 99 (A): HA 4.117 4.117 4.595 -0.478 RESID 99 (A): CA 50.970 50.970 51.649 -0.679 RESID 99 (A): CB 15.188 15.188 21.357 -6.169 RESID 100 (E): N 116.700 116.700 119.483 -2.783 RESID 100 (E): HA 4.198 4.198 4.303 -0.105 RESID 100 (E): CA 54.314 54.314 58.677 -4.363 RESID 100 (E): H 8.119 8.119 8.915 -0.796 RESID 104 (Y): N 122.500 122.500 118.774 3.726 RESID 104 (Y): H 8.486 8.486 8.578 -0.092 RESID 105 (F): N 118.022 118.022 123.521 -5.499 RESID 105 (F): HA 5.030 5.030 4.894 0.136 RESID 105 (F): CA 50.300 50.300 54.484 -4.184 RESID 105 (F): CB 37.016 37.016 40.713 -3.697 RESID 105 (F): H 7.588 7.588 7.450 0.138 RESID 108 (K): N 117.363 117.363 114.868 2.495 RESID 108 (K): H 8.111 8.111 7.393 0.718 RESID 110 (Y): N 115.171 115.171 120.328 -5.157 RESID 110 (Y): HA 5.311 5.311 4.749 0.562 RESID 110 (Y): CA 51.644 51.644 55.845 -4.201 RESID 110 (Y): H 7.051 7.051 6.959 0.092 RESID 111 (A): N 118.700 118.700 125.138 -6.438 RESID 111 (A): HA 4.326 4.326 4.063 0.263 RESID 111 (A): CA 47.220 47.220 51.272 -4.052 RESID 111 (A): CB 19.236 19.236 22.059 -2.823 RESID 111 (A): H 8.436 8.436 8.383 0.053 RESID 112 (F): N 114.117 114.117 114.401 -0.284 RESID 112 (F): HA 5.427 5.427 5.476 -0.049 RESID 112 (F): CA 52.500 52.500 56.801 -4.301 RESID 112 (F): CB 38.500 38.500 42.662 -4.162 RESID 112 (F): H 9.209 9.209 8.101 1.108 RESID 113 (L): N 120.873 120.873 121.553 -0.680 RESID 113 (L): HA 4.370 4.370 5.236 -0.866 RESID 113 (L): CA 49.200 49.200 54.165 -4.965 RESID 113 (L): CB 38.310 38.310 43.931 -5.621 RESID 113 (L): H 9.245 9.245 9.263 -0.018 RESID 114 (L): N 124.400 124.400 120.963 3.437 RESID 114 (L): CB 37.230 37.230 43.848 -6.618 RESID 114 (L): H 8.883 8.883 8.730 0.153 RESID 115 (F): N 124.600 124.600 119.892 4.708 RESID 115 (F): HA 5.162 5.162 4.934 0.228 RESID 115 (F): CA 56.500 56.500 57.419 -0.919 RESID 115 (F): CB 36.456 36.456 43.047 -6.591 RESID 115 (F): H 8.607 8.607 8.261 0.346 RESID 116 (Q): N 121.736 121.736 118.362 3.374 RESID 116 (Q): HA 3.997 3.997 4.510 -0.513 RESID 116 (Q): CA 55.601 55.601 56.796 -1.195 RESID 116 (Q): CB 26.912 26.912 30.612 -3.700 RESID 116 (Q): H 8.183 8.183 9.044 -0.861 RESID 117 (D): N 117.409 117.409 118.581 -1.172 RESID 117 (D): HA 5.042 5.042 4.880 0.162 RESID 117 (D): CA 49.600 49.600 53.243 -3.643 RESID 117 (D): CB 41.779 41.779 43.398 -1.619 RESID 117 (D): H 8.982 8.982 7.845 1.137 RESID 118 (E): N 125.844 125.844 120.858 4.986 RESID 118 (E): HA 3.825 3.825 4.342 -0.517 RESID 118 (E): CA 57.140 57.140 58.467 -1.327 RESID 118 (E): H 9.323 9.323 8.835 0.488 RESID 119 (S): N 115.927 115.927 114.272 1.655 RESID 119 (S): CB 60.690 60.690 62.975 -2.285 RESID 119 (S): H 8.950 8.950 8.502 0.448 RESID 120 (S): N 119.663 119.663 118.672 0.991 RESID 120 (S): HA 4.149 4.149 4.308 -0.159 RESID 120 (S): CA 58.700 58.700 61.155 -2.455 RESID 120 (S): CB 60.644 60.644 63.632 -2.988 RESID 120 (S): H 7.714 7.714 7.452 0.262 RESID 121 (V): N 120.000 120.000 120.078 -0.078 RESID 121 (V): HA 4.155 4.155 3.338 0.817 RESID 121 (V): CA 58.606 58.606 63.378 -4.772 RESID 121 (V): CB 27.800 27.800 30.762 -2.962 RESID 121 (V): H 7.434 7.434 7.203 0.231 RESID 122 (Q): N 117.037 117.037 120.457 -3.420 RESID 122 (Q): HA 3.693 3.693 4.160 -0.467 RESID 122 (Q): CA 55.360 55.360 58.245 -2.885 RESID 122 (Q): CB 25.100 25.100 28.109 -3.009 RESID 122 (Q): H 7.202 7.202 7.571 -0.369 RESID 123 (A): N 120.136 120.136 121.361 -1.225 RESID 123 (A): HA 4.127 4.127 4.139 -0.012 RESID 123 (A): CA 51.920 51.920 54.706 -2.786 RESID 123 (A): CB 15.072 15.072 18.654 -3.582 RESID 123 (A): H 7.235 7.235 7.447 -0.212 RESID 124 (L): N 120.600 120.600 115.151 5.449 RESID 124 (L): HA 2.672 2.672 2.898 -0.226 RESID 124 (L): CA 54.105 54.105 56.702 -2.597 RESID 124 (L): CB 37.712 37.712 40.980 -3.268 RESID 124 (L): H 7.532 7.532 7.096 0.436 RESID 125 (I): N 120.369 120.369 115.946 4.423 RESID 125 (I): HA 3.446 3.446 3.791 -0.345 RESID 125 (I): CA 62.644 62.644 63.276 -0.632 RESID 125 (I): CB 34.600 34.600 38.021 -3.421 RESID 125 (I): H 8.089 8.089 7.133 0.956 RESID 126 (D): N 118.733 118.733 119.157 -0.424 RESID 126 (D): HA 4.359 4.359 4.604 -0.245 RESID 126 (D): CA 53.444 53.444 54.650 -1.206 RESID 126 (D): CB 37.500 37.500 42.093 -4.593 RESID 126 (D): H 8.172 8.172 7.522 0.650 RESID 127 (A): N 120.815 120.815 120.013 0.802 RESID 127 (A): HA 4.473 4.473 4.503 -0.030 RESID 127 (A): CA 49.200 49.200 52.821 -3.621 RESID 127 (A): CB 17.602 17.602 19.565 -1.963 RESID 127 (A): H 7.514 7.514 7.744 -0.230 RESID 128 (C): N 116.900 116.900 116.806 0.094 RESID 128 (C): HA 4.559 4.559 5.117 -0.558 RESID 128 (C): CA 58.550 58.550 57.167 1.383 RESID 128 (C): CB 26.751 26.751 31.474 -4.723 RESID 128 (C): H 7.384 7.384 7.452 -0.068 RESID 129 (I): N 121.600 121.600 121.627 -0.027 RESID 129 (I): HA 4.309 4.309 4.304 0.005 RESID 129 (I): CA 57.200 57.200 60.338 -3.138 RESID 129 (I): CB 36.637 36.637 38.585 -1.948 RESID 129 (I): H 9.127 9.127 8.449 0.678 RESID 130 (E): N 127.148 127.148 120.799 6.349 RESID 130 (E): HA 5.464 5.464 4.994 0.470 RESID 130 (E): CA 51.462 51.462 54.755 -3.293 RESID 130 (E): CB 28.314 28.314 33.489 -5.175 RESID 130 (E): H 8.508 8.508 8.344 0.164 RESID 131 (E): N 127.311 127.311 119.446 7.865 RESID 131 (E): HA 4.571 4.571 4.708 -0.138 RESID 131 (E): CA 52.800 52.800 55.433 -2.633 RESID 131 (E): CB 29.552 29.552 29.910 -0.357 RESID 131 (E): H 9.245 9.245 8.902 0.343 RESID 132 (D): HA 4.324 4.324 4.321 0.003 RESID 132 (D): CA 52.216 52.216 55.510 -3.294 RESID 132 (D): CB 36.975 36.975 40.220 -3.245 RESID 133 (G): N 104.248 104.248 103.276 0.972 RESID 133 (G): CA 42.443 42.443 45.061 -2.618 RESID 133 (G): H 8.909 8.909 8.058 0.851 RESID 134 (K): N 122.392 122.392 119.264 3.128 RESID 134 (K): HA 4.450 4.450 4.686 -0.236 RESID 134 (K): CA 51.844 51.844 54.301 -2.457 RESID 134 (K): H 7.931 7.931 7.343 0.588 RESID 135 (L): N 121.990 121.990 118.650 3.340 RESID 135 (L): HA 5.127 5.127 5.094 0.033 RESID 135 (L): CA 50.294 50.294 53.404 -3.110 RESID 135 (L): CB 40.538 40.538 44.537 -3.999 RESID 135 (L): H 8.178 8.178 7.914 0.264 RESID 136 (Y): N 117.324 117.324 118.766 -1.442 RESID 136 (Y): HA 5.830 5.830 5.512 0.318 RESID 136 (Y): CA 53.600 53.600 56.748 -3.148 RESID 136 (Y): CB 40.320 40.320 43.550 -3.230 RESID 136 (Y): H 9.047 9.047 9.001 0.046 RESID 137 (L): N 122.045 122.045 120.747 1.298 RESID 137 (L): CB 43.737 43.737 46.107 -2.370 RESID 137 (L): H 8.794 8.794 8.940 -0.146 RESID 138 (C): N 121.348 121.348 124.190 -2.842 RESID 138 (C): HA 5.147 5.147 4.569 0.578 RESID 138 (C): CA 56.522 56.522 58.127 -1.605 RESID 138 (C): CB 25.346 25.346 27.915 -2.569 RESID 138 (C): H 8.407 8.407 8.430 -0.023 RESID 139 (V): N 117.725 117.725 122.423 -4.698 RESID 139 (V): HA 4.510 4.510 4.607 -0.097 RESID 139 (V): CA 56.660 56.660 59.334 -2.674 RESID 139 (V): H 8.569 8.569 8.563 0.006 RESID 140 (S): N 115.876 115.876 115.029 0.847 RESID 140 (S): HA 5.462 5.462 4.353 1.109 RESID 140 (S): CA 54.160 54.160 58.312 -4.152 RESID 140 (S): CB 63.074 63.074 63.909 -0.835 RESID 140 (S): H 8.381 8.381 8.463 -0.082 RESID 141 (S): N 122.830 122.830 114.794 8.036 RESID 141 (S): H 9.421 9.421 8.421 1.000 RESID 142 (P): HA 4.274 4.274 4.591 -0.317 RESID 142 (P): CA 62.400 62.400 64.253 -1.853 RESID 143 (T): N 103.085 103.085 111.628 -8.543 RESID 143 (T): HA 4.402 4.402 4.439 -0.037 RESID 143 (T): CA 58.600 58.600 61.802 -3.202 RESID 143 (T): CB 67.656 67.656 70.670 -3.014 RESID 143 (T): H 7.621 7.621 7.742 -0.121 RESID 144 (I): N 125.180 125.180 120.950 4.230 RESID 144 (I): HA 4.304 4.304 4.542 -0.238 RESID 144 (I): CA 57.040 57.040 58.594 -1.554 RESID 144 (I): CB 36.000 36.000 39.611 -3.611 RESID 144 (I): H 7.588 7.588 7.627 -0.039 RESID 145 (K): N 125.600 125.600 119.076 6.524 RESID 145 (K): HA 4.526 4.526 4.187 0.339 RESID 145 (K): CA 51.000 51.000 57.673 -6.673 RESID 145 (K): CB 29.939 29.939 33.073 -3.134 RESID 145 (K): H 8.381 8.381 8.395 -0.014 RESID 146 (D): N 123.190 123.190 114.995 8.195 RESID 146 (D): HA 3.844 3.844 4.680 -0.836 RESID 146 (D): CA 52.156 52.156 53.051 -0.895 RESID 146 (D): CB 36.184 36.184 43.077 -6.893 RESID 146 (D): H 8.848 8.848 7.537 1.311 RESID 147 (K): N 122.837 122.837 118.854 3.983 RESID 147 (K): H 8.767 8.767 8.685 0.082 RESID 148 (P): CB 28.212 28.212 30.972 -2.760 RESID 149 (V): N 124.051 124.051 123.922 0.129 RESID 149 (V): HA 5.130 5.130 4.169 0.961 RESID 149 (V): CA 56.522 56.522 61.648 -5.126 RESID 149 (V): CB 29.926 29.926 33.580 -3.654 RESID 149 (V): H 9.184 9.184 8.702 0.482 RESID 150 (Q): N 124.542 124.542 127.754 -3.212 RESID 150 (Q): CB 26.000 26.000 31.350 -5.350 RESID 150 (Q): H 8.712 8.712 8.585 0.127 RESID 151 (I): N 128.463 128.463 122.712 5.751 RESID 151 (I): CB 34.800 34.800 41.786 -6.986 RESID 151 (I): H 8.605 8.605 8.492 0.112 RESID 152 (R): N 125.470 125.470 123.276 2.194 RESID 152 (R): HA 5.306 5.306 4.893 0.413 RESID 152 (R): CA 49.760 49.760 54.014 -4.254 RESID 152 (R): H 9.426 9.426 8.698 0.728 RESID 153 (P): HA 5.169 5.169 4.487 0.682 RESID 153 (P): CA 58.800 58.800 62.297 -3.497 RESID 153 (P): CB 30.312 30.312 32.594 -2.282 RESID 154 (W): N 124.495 124.495 122.242 2.253 RESID 154 (W): HA 5.136 5.136 4.843 0.293 RESID 154 (W): CA 53.100 53.100 56.484 -3.384 RESID 154 (W): H 10.817 10.817 8.149 2.668 RESID 155 (N): N 128.500 128.500 122.356 6.144 RESID 155 (N): HA 4.526 4.526 4.788 -0.262 RESID 155 (N): CA 49.280 49.280 51.342 -2.062 RESID 155 (N): CB 35.330 35.330 40.110 -4.780 RESID 155 (N): H 8.287 8.287 7.888 0.399 RESID 156 (L): N 124.100 124.100 121.661 2.439 RESID 156 (L): HA 4.241 4.241 4.666 -0.425 RESID 156 (L): CA 53.940 53.940 54.730 -0.790 RESID 156 (L): CB 38.056 38.056 40.366 -2.310 RESID 156 (L): H 8.416 8.416 8.798 -0.382 RESID 157 (S): N 112.800 112.800 118.325 -5.525 RESID 157 (S): HA 4.323 4.323 4.596 -0.273 RESID 157 (S): CA 57.180 57.180 59.290 -2.110 RESID 157 (S): CB 59.800 59.800 64.225 -4.425 RESID 157 (S): H 8.655 8.655 8.498 0.157 RESID 158 (D): N 119.308 119.308 120.917 -1.609 RESID 158 (D): HA 4.976 4.976 5.157 -0.181 RESID 158 (D): CA 52.200 52.200 54.118 -1.918 RESID 158 (D): CB 37.330 37.330 41.781 -4.451 RESID 158 (D): H 7.825 7.825 8.629 -0.804 RESID 159 (S): N 111.663 111.663 114.670 -3.007 RESID 159 (S): HA 4.532 4.532 4.520 0.012 RESID 159 (S): CA 57.400 57.400 60.607 -3.207 RESID 159 (S): CB 61.000 61.000 63.672 -2.672 RESID 159 (S): H 7.715 7.715 8.444 -0.729 RESID 160 (D): N 118.997 118.997 116.437 2.560 RESID 160 (D): HA 5.342 5.342 4.815 0.527 RESID 160 (D): CA 51.400 51.400 53.211 -1.811 RESID 160 (D): CB 43.560 43.560 43.742 -0.182 RESID 160 (D): H 7.428 7.428 7.714 -0.286 RESID 161 (F): N 120.784 120.784 117.955 2.829 RESID 161 (F): CB 38.388 38.388 43.182 -4.794 RESID 161 (F): H 8.805 8.805 8.482 0.323 RESID 162 (V): N 128.592 128.592 123.843 4.749 RESID 162 (V): HA 3.926 3.926 4.222 -0.296 RESID 162 (V): CA 58.800 58.800 61.622 -2.822 RESID 162 (V): CB 28.600 28.600 34.698 -6.098 RESID 162 (V): H 8.126 8.126 7.457 0.669 RESID 163 (M): N 127.730 127.730 125.986 1.744 RESID 163 (M): HA 3.923 3.923 4.589 -0.666 RESID 163 (M): CA 53.600 53.600 56.002 -2.402 RESID 163 (M): CB 31.680 31.680 34.419 -2.739 RESID 163 (M): H 7.323 7.323 8.584 -1.261 RESID 164 (D): N 116.137 116.137 118.321 -2.184 RESID 164 (D): CB 38.550 38.550 42.342 -3.792 RESID 164 (D): H 7.829 7.829 7.723 0.106 RESID 166 (S): N 115.763 115.763 115.897 -0.134 RESID 166 (S): HA 4.296 4.296 4.337 -0.041 RESID 166 (S): CA 56.444 56.444 59.336 -2.892 RESID 166 (S): H 8.412 8.412 8.522 -0.110 RESID 167 (Q): N 120.474 120.474 121.177 -0.703 RESID 167 (Q): CB 26.384 26.384 29.300 -2.916 RESID 167 (Q): H 7.057 7.057 7.621 -0.564 RESID 168 (P): HA 4.298 4.298 4.413 -0.115 RESID 168 (P): CA 58.851 58.851 62.720 -3.869 RESID 168 (P): CB 29.022 29.022 32.327 -3.305 RESID 169 (L): N 122.858 122.858 118.727 4.131 RESID 169 (L): HA 3.880 3.880 4.518 -0.638 RESID 169 (L): CA 51.825 51.825 53.995 -2.170 RESID 169 (L): CB 37.644 37.644 43.050 -5.406 RESID 169 (L): H 8.276 8.276 8.074 0.202 RESID 170 (D): N 125.147 125.147 120.114 5.033 RESID 170 (D): HA 5.034 5.034 4.997 0.037 RESID 170 (D): CA 46.658 46.658 52.112 -5.454 RESID 170 (D): CB 39.500 39.500 44.054 -4.554 RESID 170 (D): H 8.526 8.526 8.435 0.091 RESID 171 (P): HA 4.185 4.185 4.276 -0.091 RESID 171 (P): CA 61.991 61.991 64.699 -2.708 RESID 172 (R): N 114.400 114.400 115.505 -1.105 RESID 172 (R): HA 4.151 4.151 4.059 0.092 RESID 172 (R): CA 54.264 54.264 56.952 -2.688 RESID 172 (R): CB 26.100 26.100 30.094 -3.994 RESID 172 (R): H 8.021 8.021 8.038 -0.017 RESID 173 (K): N 116.709 116.709 116.378 0.331 RESID 173 (K): HA 3.399 3.399 4.180 -0.781 RESID 173 (K): CA 52.241 52.241 54.997 -2.756 RESID 173 (K): CB 30.412 30.412 33.809 -3.397 RESID 173 (K): H 7.503 7.503 7.786 -0.283 RESID 174 (T): N 116.000 116.000 116.191 -0.191 RESID 174 (T): HA 5.575 5.575 5.317 0.258 RESID 174 (T): CA 58.370 58.370 62.429 -4.059 RESID 174 (T): CB 66.440 66.440 72.233 -5.793 RESID 174 (T): H 7.021 7.021 7.335 -0.314 RESID 175 (I): N 118.745 118.745 124.191 -5.446 RESID 175 (I): HA 5.235 5.235 4.817 0.418 RESID 175 (I): CA 56.456 56.456 59.472 -3.016 RESID 175 (I): CB 36.360 36.360 41.605 -5.245 RESID 175 (I): H 9.553 9.553 9.218 0.335 RESID 176 (F): N 123.502 123.502 126.975 -3.473 RESID 176 (F): HA 5.018 5.018 5.093 -0.075 RESID 176 (F): CA 53.856 53.856 55.772 -1.916 RESID 176 (F): CB 38.872 38.872 43.072 -4.200 RESID 176 (F): H 9.532 9.532 8.654 0.878 RESID 177 (V): N 126.300 126.300 123.504 2.796 RESID 177 (V): CB 29.400 29.400 35.254 -5.854 RESID 177 (V): H 8.203 8.203 8.201 0.002 RESID 178 (G): N 113.435 113.435 112.318 1.117 RESID 178 (G): CA 41.712 41.712 44.158 -2.446 RESID 178 (G): H 9.187 9.187 8.568 0.619 RESID 179 (G): N 110.967 110.967 106.407 4.560 RESID 179 (G): CA 42.900 42.900 45.519 -2.619 RESID 179 (G): H 8.183 8.183 8.579 -0.396 RESID 180 (V): N 119.877 119.877 120.057 -0.180 RESID 180 (V): HA 3.369 3.369 4.100 -0.731 RESID 180 (V): CA 57.674 57.674 60.220 -2.546 RESID 180 (V): CB 29.469 29.469 32.530 -3.061 RESID 180 (V): H 6.851 6.851 7.750 -0.899 RESID 184 (L): N 120.827 120.827 119.074 1.753 RESID 184 (L): HA 3.971 3.971 4.439 -0.468 RESID 184 (L): CA 53.100 53.100 55.231 -2.131 RESID 184 (L): CB 39.912 39.912 42.723 -2.811 RESID 184 (L): H 7.551 7.551 8.208 -0.657 RESID 185 (R): N 123.737 123.737 119.482 4.255 RESID 185 (R): HA 4.535 4.535 3.851 0.684 RESID 185 (R): CA 52.600 52.600 56.018 -3.418 RESID 185 (R): H 8.489 8.489 7.882 0.607 RESID 186 (A): N 125.300 125.300 128.127 -2.827 RESID 186 (A): HA 3.637 3.637 3.998 -0.361 RESID 186 (A): CA 53.700 53.700 54.969 -1.269 RESID 186 (A): CB 14.628 14.628 19.028 -4.400 RESID 186 (A): H 8.729 8.729 8.246 0.483 RESID 187 (V): N 115.513 115.513 117.476 -1.963 RESID 187 (V): HA 3.045 3.045 2.617 0.428 RESID 187 (V): CA 60.352 60.352 66.289 -5.937 RESID 187 (V): CB 27.370 27.370 31.369 -3.999 RESID 187 (V): H 8.821 8.821 7.807 1.014 RESID 188 (E): N 120.347 120.347 118.844 1.503 RESID 188 (E): HA 3.681 3.681 3.927 -0.246 RESID 188 (E): CA 55.270 55.270 58.294 -3.024 RESID 188 (E): H 6.242 6.242 7.458 -1.216 RESID 189 (L): N 119.337 119.337 121.024 -1.687 RESID 189 (L): HA 3.778 3.778 4.029 -0.251 RESID 189 (L): CA 54.688 54.688 57.648 -2.960 RESID 189 (L): CB 37.744 37.744 41.737 -3.993 RESID 189 (L): H 7.636 7.636 8.320 -0.684 RESID 190 (A): N 118.085 118.085 120.873 -2.788 RESID 190 (A): HA 3.663 3.663 4.020 -0.357 RESID 190 (A): CA 52.445 52.445 54.698 -2.253 RESID 190 (A): CB 15.400 15.400 18.592 -3.192 RESID 190 (A): H 8.230 8.230 7.402 0.828 RESID 191 (M): N 115.808 115.808 116.972 -1.164 RESID 191 (M): HA 3.965 3.965 4.232 -0.267 RESID 191 (M): CA 55.656 55.656 57.225 -1.569 RESID 191 (M): CB 28.888 28.888 32.074 -3.186 RESID 191 (M): H 7.938 7.938 7.435 0.503 RESID 192 (I): N 120.537 120.537 119.374 1.163 RESID 192 (I): HA 3.637 3.637 3.850 -0.213 RESID 192 (I): CA 62.175 62.175 65.003 -2.828 RESID 192 (I): CB 35.991 35.991 37.800 -1.809 RESID 192 (I): H 8.304 8.304 7.790 0.514 RESID 193 (M): N 115.619 115.619 115.638 -0.019 RESID 193 (M): HA 4.426 4.426 4.725 -0.299 RESID 193 (M): CA 54.156 54.156 56.652 -2.496 RESID 193 (M): CB 28.556 28.556 32.001 -3.445 RESID 193 (M): H 7.742 7.742 7.574 0.168 RESID 194 (D): N 122.357 122.357 118.104 4.253 RESID 194 (D): HA 4.329 4.329 4.871 -0.542 RESID 194 (D): CA 55.200 55.200 54.661 0.539 RESID 194 (D): CB 39.850 39.850 41.498 -1.648 RESID 194 (D): H 8.895 8.895 7.579 1.316 RESID 195 (R): N 118.759 118.759 118.869 -0.110 RESID 195 (R): HA 4.030 4.030 4.412 -0.382 RESID 195 (R): CA 55.629 55.629 56.731 -1.102 RESID 195 (R): CB 26.909 26.909 30.805 -3.896 RESID 195 (R): H 7.901 7.901 7.654 0.247 RESID 196 (L): N 117.379 117.379 118.600 -1.221 RESID 196 (L): HA 3.876 3.876 4.153 -0.277 RESID 196 (L): CA 54.184 54.184 55.565 -1.381 RESID 196 (L): CB 39.517 39.517 42.936 -3.419 RESID 196 (L): H 7.296 7.296 7.613 -0.317 RESID 197 (Y): N 114.500 114.500 116.946 -2.446 RESID 197 (Y): HA 4.883 4.883 4.674 0.209 RESID 197 (Y): CA 54.949 54.949 56.208 -1.259 RESID 197 (Y): CB 39.000 39.000 37.828 1.172 RESID 197 (Y): H 8.043 8.043 7.461 0.582 RESID 198 (G): N 110.963 110.963 108.184 2.779 RESID 198 (G): CA 41.400 41.400 46.077 -4.677 RESID 198 (G): H 8.175 8.175 7.848 0.327 RESID 199 (G): N 99.575 99.575 110.721 -11.146 RESID 199 (G): CA 44.301 44.301 44.965 -0.664 RESID 199 (G): H 7.858 7.858 9.396 -1.538 RESID 200 (V): N 121.490 121.490 121.016 0.474 RESID 200 (V): HA 3.786 3.786 4.325 -0.539 RESID 200 (V): CA 61.540 61.540 63.676 -2.136 RESID 200 (V): H 8.190 8.190 8.430 -0.240 RESID 201 (C): N 120.400 120.400 121.580 -1.180 RESID 201 (C): HA 5.031 5.031 4.819 0.212 RESID 201 (C): CA 53.600 53.600 57.638 -4.038 RESID 201 (C): CB 26.706 26.706 30.776 -4.070 RESID 201 (C): H 9.276 9.276 8.870 0.406 RESID 202 (Y): N 127.221 127.221 121.527 5.694 RESID 202 (Y): HA 5.293 5.293 4.710 0.583 RESID 202 (Y): CA 54.200 54.200 57.932 -3.732 RESID 202 (Y): CB 39.700 39.700 41.797 -2.097 RESID 202 (Y): H 7.854 7.854 7.713 0.141 RESID 203 (A): N 128.063 128.063 122.821 5.242 RESID 203 (A): CB 20.893 20.893 22.533 -1.640 RESID 203 (A): H 8.249 8.249 7.466 0.783 RESID 204 (G): N 106.826 106.826 105.842 0.984 RESID 204 (G): CA 41.300 41.300 45.645 -4.346 RESID 204 (G): H 8.896 8.896 8.326 0.570 RESID 205 (I): N 121.973 121.973 118.445 3.528 RESID 205 (I): HA 3.636 3.636 4.360 -0.724 RESID 205 (I): CA 53.824 53.824 58.316 -4.492 RESID 205 (I): CB 36.219 36.219 38.636 -2.417 RESID 205 (I): H 8.983 8.983 8.514 0.469 RESID 206 (D): N 129.096 129.096 124.901 4.195 RESID 206 (D): CB 37.356 37.356 41.639 -4.283 RESID 206 (D): H 8.867 8.867 8.731 0.136 RESID 207 (T): N 112.733 112.733 114.560 -1.827 RESID 207 (T): CB 69.138 69.138 72.399 -3.261 RESID 207 (T): H 8.198 8.198 8.206 -0.008 RESID 208 (D): N 122.752 122.752 119.292 3.460 RESID 208 (D): CB 38.600 38.600 43.876 -5.276 RESID 208 (D): H 8.705 8.705 7.815 0.890 RESID 209 (P): HA 4.385 4.385 4.480 -0.095 RESID 209 (P): CA 61.536 61.536 64.030 -2.494 RESID 210 (E): N 117.877 117.877 119.767 -1.890 RESID 210 (E): HA 4.312 4.312 4.247 0.065 RESID 210 (E): CA 55.400 55.400 57.446 -2.046 RESID 210 (E): CB 27.400 27.400 31.083 -3.683 RESID 210 (E): H 7.912 7.912 8.135 -0.223 RESID 211 (L): N 118.725 118.725 110.915 7.810 RESID 211 (L): HA 4.475 4.475 4.260 0.215 RESID 211 (L): CA 51.300 51.300 55.344 -4.044 RESID 211 (L): H 9.869 9.869 8.394 1.475 RESID 212 (K): N 120.489 120.489 118.831 1.658 RESID 212 (K): HA 4.166 4.166 4.366 -0.200 RESID 212 (K): CA 53.370 53.370 56.903 -3.533 RESID 212 (K): H 8.177 8.177 8.092 0.085 RESID 213 (Y): N 119.084 119.084 116.351 2.733 RESID 213 (Y): H 7.624 7.624 7.061 0.563 RESID 214 (P): HA 4.526 4.526 4.579 -0.053 RESID 214 (P): CA 60.514 60.514 62.607 -2.093 RESID 215 (K): N 119.227 119.227 120.741 -1.514 RESID 215 (K): HA 4.380 4.380 4.279 0.101 RESID 215 (K): CA 52.600 52.600 55.115 -2.515 RESID 215 (K): CB 30.856 30.856 33.266 -2.410 RESID 215 (K): H 8.486 8.486 8.491 -0.005 RESID 216 (G): N 108.763 108.763 106.911 1.852 RESID 216 (G): CA 42.800 42.800 45.485 -2.685 RESID 216 (G): H 8.239 8.239 8.321 -0.082 RESID 217 (A): N 121.000 121.000 120.693 0.307 RESID 217 (A): HA 4.959 4.959 4.514 0.445 RESID 217 (A): CA 47.923 47.923 50.444 -2.521 RESID 217 (A): CB 20.406 20.406 21.720 -1.314 RESID 217 (A): H 7.579 7.579 7.311 0.268 RESID 218 (G): N 106.354 106.354 106.735 -0.381 RESID 218 (G): CA 42.433 42.433 43.157 -0.724 RESID 218 (G): H 8.564 8.564 8.437 0.127 RESID 219 (R): N 118.822 118.822 117.453 1.369 RESID 219 (R): HA 5.571 5.571 5.271 0.300 RESID 219 (R): CA 51.556 51.556 54.692 -3.136 RESID 219 (R): CB 32.156 32.156 34.101 -1.945 RESID 219 (R): H 9.130 9.130 8.569 0.561 RESID 220 (V): N 118.600 118.600 120.279 -1.679 RESID 220 (V): CB 31.980 31.980 36.784 -4.804 RESID 220 (V): H 8.255 8.255 8.266 -0.011 RESID 221 (A): N 129.942 129.942 125.461 4.481 RESID 221 (A): HA 5.255 5.255 5.413 -0.158 RESID 221 (A): CA 47.541 47.541 49.735 -2.194 RESID 221 (A): CB 19.670 19.670 22.496 -2.826 RESID 221 (A): H 9.174 9.174 8.838 0.336 RESID 222 (F): N 120.412 120.412 119.892 0.520 RESID 222 (F): HA 5.576 5.576 5.177 0.399 RESID 222 (F): CA 53.756 53.756 56.672 -2.916 RESID 222 (F): CB 40.012 40.012 42.999 -2.987 RESID 222 (F): H 8.593 8.593 8.909 -0.316 RESID 223 (S): N 113.626 113.626 114.606 -0.980 RESID 223 (S): HA 4.571 4.571 4.444 0.127 RESID 223 (S): CA 54.656 54.656 60.024 -5.368 RESID 223 (S): CB 61.500 61.500 63.934 -2.434 RESID 223 (S): H 10.174 10.174 9.073 1.101 RESID 224 (N): N 116.627 116.627 118.118 -1.491 RESID 224 (N): HA 5.065 5.065 4.990 0.075 RESID 224 (N): CA 49.080 49.080 52.383 -3.303 RESID 224 (N): CB 39.400 39.400 40.723 -1.323 RESID 224 (N): H 7.408 7.408 7.994 -0.586 RESID 226 (Q): N 119.285 119.285 119.189 0.096 RESID 226 (Q): HA 3.963 3.963 4.212 -0.249 RESID 226 (Q): CA 56.956 56.956 58.751 -1.795 RESID 226 (Q): CB 24.619 24.619 28.256 -3.637 RESID 226 (Q): H 8.333 8.333 8.274 0.059 RESID 227 (S): N 119.603 119.603 115.310 4.293 RESID 227 (S): HA 3.980 3.980 4.080 -0.100 RESID 227 (S): CA 59.900 59.900 61.245 -1.345 RESID 227 (S): H 8.552 8.552 8.218 0.334 RESID 228 (Y): N 119.238 119.238 123.159 -3.921 RESID 228 (Y): HA 3.092 3.092 3.904 -0.812 RESID 228 (Y): CA 57.647 57.647 61.134 -3.487 RESID 228 (Y): CB 35.000 35.000 38.456 -3.456 RESID 228 (Y): H 6.406 6.406 7.466 -1.060 RESID 229 (I): N 117.976 117.976 114.439 3.537 RESID 229 (I): HA 3.305 3.305 3.393 -0.088 RESID 229 (I): CA 59.555 59.555 63.030 -3.475 RESID 229 (I): CB 33.770 33.770 37.561 -3.791 RESID 229 (I): H 8.335 8.335 7.389 0.946 RESID 230 (A): N 125.103 125.103 120.499 4.604 RESID 230 (A): HA 3.843 3.843 4.149 -0.306 RESID 230 (A): CA 51.974 51.974 53.897 -1.923 RESID 230 (A): CB 14.870 14.870 18.270 -3.400 RESID 230 (A): H 7.846 7.846 7.368 0.478 RESID 231 (A): N 121.300 121.300 120.892 0.408 RESID 231 (A): HA 2.892 2.892 3.278 -0.386 RESID 231 (A): CA 51.377 51.377 53.488 -2.111 RESID 231 (A): CB 15.256 15.256 19.251 -3.995 RESID 231 (A): H 7.089 7.089 7.032 0.057 RESID 232 (I): N 110.635 110.635 111.142 -0.507 RESID 232 (I): HA 3.606 3.606 4.267 -0.661 RESID 232 (I): CA 59.771 59.771 60.063 -0.292 RESID 232 (I): CB 34.000 34.000 37.312 -3.312 RESID 232 (I): H 7.622 7.622 7.137 0.485 RESID 233 (S): N 116.296 116.296 116.730 -0.434 RESID 233 (S): HA 4.114 4.114 4.245 -0.131 RESID 233 (S): CA 57.670 57.670 59.751 -2.080 RESID 233 (S): CB 59.844 59.844 63.922 -4.078 RESID 233 (S): H 7.870 7.870 7.707 0.163 RESID 234 (A): N 124.630 124.630 122.136 2.494 RESID 234 (A): HA 4.325 4.325 4.513 -0.188 RESID 234 (A): CA 50.156 50.156 51.688 -1.532 RESID 234 (A): CB 15.990 15.990 20.633 -4.643 RESID 234 (A): H 7.149 7.149 7.027 0.122 RESID 235 (R): N 114.759 114.759 119.917 -5.158 RESID 235 (R): HA 3.765 3.765 3.981 -0.216 RESID 235 (R): CA 57.750 57.750 57.950 -0.200 RESID 235 (R): CB 26.700 26.700 30.770 -4.070 RESID 235 (R): H 7.422 7.422 8.523 -1.101 RESID 236 (F): N 117.014 117.014 115.628 1.386 RESID 236 (F): HA 5.663 5.663 5.399 0.264 RESID 236 (F): CA 52.925 52.925 56.669 -3.744 RESID 236 (F): CB 38.604 38.604 41.162 -2.558 RESID 236 (F): H 8.421 8.421 7.599 0.822 RESID 237 (V): N 120.780 120.780 120.227 0.553 RESID 237 (V): HA 4.319 4.319 4.624 -0.305 RESID 237 (V): CA 57.200 57.200 59.794 -2.594 RESID 237 (V): CB 32.790 32.790 33.596 -0.806 RESID 237 (V): H 8.742 8.742 8.096 0.646 RESID 238 (Q): N 126.744 126.744 120.525 6.219 RESID 238 (Q): HA 4.413 4.413 4.677 -0.264 RESID 238 (Q): CA 51.800 51.800 55.872 -4.072 RESID 238 (Q): CB 24.970 24.970 29.773 -4.803 RESID 238 (Q): H 8.605 8.605 8.650 -0.045 RESID 239 (L): N 128.655 128.655 125.467 3.188 RESID 239 (L): HA 4.278 4.278 4.732 -0.454 RESID 239 (L): CA 51.400 51.400 54.916 -3.515 RESID 239 (L): CB 38.950 38.950 43.487 -4.537 RESID 239 (L): H 9.109 9.109 8.523 0.586 RESID 240 (Q): N 123.073 123.073 121.707 1.366 RESID 240 (Q): HA 5.158 5.158 5.097 0.061 RESID 240 (Q): CA 51.336 51.336 54.872 -3.536 RESID 240 (Q): CB 27.440 27.440 32.767 -5.327 RESID 240 (Q): H 7.914 7.914 8.615 -0.701 RESID 241 (H): N 124.563 124.563 119.697 4.866 RESID 241 (H): HA 4.474 4.474 4.720 -0.246 RESID 241 (H): CA 53.544 53.544 55.806 -2.262 RESID 241 (H): CB 29.380 29.380 31.760 -2.380 RESID 241 (H): H 8.410 8.410 8.929 -0.519 RESID 243 (E): HA 4.184 4.184 4.290 -0.106 RESID 243 (E): CA 53.556 53.556 56.861 -3.304 RESID 244 (I): N 122.000 122.000 121.164 0.836 RESID 244 (I): CB 34.812 34.812 39.566 -4.754 RESID 244 (I): H 8.175 8.175 7.448 0.727 RESID 245 (D): N 128.457 128.457 125.690 2.767 RESID 245 (D): HA 5.239 5.239 5.282 -0.043 RESID 245 (D): CA 50.399 50.399 52.891 -2.492 RESID 245 (D): CB 38.200 38.200 43.540 -5.340 RESID 245 (D): H 8.367 8.367 8.428 -0.061 RESID 246 (K): N 124.528 124.528 121.838 2.690 RESID 246 (K): HA 4.604 4.604 4.703 -0.099 RESID 246 (K): CA 51.500 51.500 55.105 -3.605 RESID 246 (K): CB 33.700 33.700 36.778 -3.078 RESID 246 (K): H 8.604 8.604 8.270 0.334 RESID 247 (R): N 127.781 127.781 119.424 8.357 RESID 247 (R): HA 4.817 4.817 5.549 -0.732 RESID 247 (R): CA 53.000 53.000 54.687 -1.687 RESID 247 (R): CB 28.125 28.125 33.505 -5.380 RESID 247 (R): H 8.563 8.563 8.449 0.114 RESID 248 (V): N 121.150 121.150 118.318 2.832 RESID 248 (V): HA 4.909 4.909 4.435 0.474 RESID 248 (V): CA 56.105 56.105 61.011 -4.906 RESID 248 (V): CB 30.376 30.376 36.555 -6.179 RESID 248 (V): H 9.122 9.122 8.430 0.692 RESID 249 (E): N 121.810 121.810 124.170 -2.360 RESID 249 (E): HA 5.024 5.024 4.757 0.267 RESID 249 (E): CA 51.188 51.188 54.701 -3.513 RESID 249 (E): CB 29.344 29.344 31.499 -2.155 RESID 249 (E): H 8.178 8.178 8.077 0.101 RESID 250 (V): N 124.485 124.485 121.102 3.383 RESID 250 (V): HA 5.101 5.101 5.253 -0.152 RESID 250 (V): CA 57.286 57.286 59.181 -1.895 RESID 250 (V): CB 30.926 30.926 35.734 -4.809 RESID 250 (V): H 9.034 9.034 8.335 0.699 RESID 251 (K): N 123.500 123.500 118.463 5.037 RESID 251 (K): HA 4.954 4.954 4.828 0.126 RESID 251 (K): CA 50.134 50.134 53.438 -3.304 RESID 251 (K): CB 31.500 31.500 32.433 -0.933 RESID 251 (K): H 8.909 8.909 8.575 0.334 RESID 252 (P): HA 4.559 4.559 4.528 0.031 RESID 252 (P): CA 61.000 61.000 63.351 -2.351 RESID 252 (P): CB 29.156 29.156 31.709 -2.554 RESID 253 (Y): N 124.363 124.363 127.667 -3.304 RESID 253 (Y): HA 4.433 4.433 4.352 0.081 RESID 253 (Y): CA 56.244 56.244 57.860 -1.616 RESID 253 (Y): CB 37.156 37.156 38.258 -1.102 RESID 253 (Y): H 8.558 8.558 8.040 0.518 RESID 254 (V): HA 3.956 3.956 3.747 0.209 RESID 254 (V): CA 58.105 58.105 63.396 -5.291 RESID 254 (V): CB 29.956 29.956 30.916 -0.960 N HA C CA CB H RESID 58 (E): 0.797 ----- ----- ----- ----- -0.243 RESID 59 (R): 0.019 ----- ----- ----- ----- -0.059 RESID 60 (V): 6.645 0.334 ----- -4.707 -2.256 -0.229 RESID 61 (E): 5.011 -0.250 ----- -1.270 -5.928 -0.049 RESID 62 (R): ----- ----- ----- ----- -0.404 ----- RESID 63 (Y): 1.114 0.517 ----- -3.364 -2.397 0.760 RESID 64 (S): -5.481 ----- ----- ----- ----- 0.085 RESID 65 (R): 9.960 0.196 ----- -1.536 -1.305 0.717 RESID 66 (K): 1.932 -0.122 ----- -2.882 ----- 0.877 RESID 67 (V): 2.192 -0.243 ----- -2.240 -2.067 1.175 RESID 68 (F): -2.583 ----- ----- ----- -3.804 -1.752 RESID 69 (V): -2.079 0.451 ----- -2.992 -3.499 -0.690 RESID 70 (G): -5.951 ----- ----- ----- ----- 1.043 RESID 71 (G): 3.843 ----- ----- -3.240 ----- -0.791 RESID 72 (L): ----- -0.579 ----- -1.656 ----- ----- RESID 74 (P): ----- 0.020 ----- -3.736 ----- ----- RESID 75 (D): -1.925 -0.749 ----- -4.639 -6.909 0.779 RESID 76 (I): -3.372 ----- ----- ----- 1.097 -1.377 RESID 77 (D): 1.856 0.482 ----- -5.303 -2.241 0.129 RESID 78 (E): -0.948 -0.208 ----- -2.419 -0.123 0.167 RESID 79 (D): 4.018 -0.136 ----- -2.629 -3.955 -0.311 RESID 80 (E): 3.600 -0.009 ----- -2.710 -3.098 0.637 RESID 81 (I): 2.097 -0.392 ----- -1.371 -2.843 1.224 RESID 82 (T): 1.479 -0.466 ----- -0.450 -3.391 0.809 RESID 83 (A): 0.397 -0.483 ----- -1.259 -3.771 0.893 RESID 84 (S): -1.184 0.102 ----- -1.877 -3.419 0.209 RESID 85 (F): -1.321 -0.129 ----- -1.116 -0.315 -0.244 RESID 86 (R): 0.188 ----- ----- ----- -4.408 0.226 RESID 87 (R): 0.258 -0.029 ----- -3.397 -3.760 -0.313 RESID 88 (F): -0.458 -0.272 ----- -1.811 -3.516 0.255 RESID 89 (G): 3.204 ----- ----- -2.546 ----- 0.267 RESID 90 (P): ----- -0.173 ----- -2.962 -2.823 ----- RESID 91 (L): 3.371 0.332 ----- -0.220 -4.084 0.185 RESID 92 (I): 0.168 -0.097 ----- -3.158 -2.564 -0.259 RESID 93 (V): 2.581 ----- ----- ----- -5.158 0.226 RESID 94 (D): 1.222 ----- ----- ----- -1.278 0.353 RESID 95 (W): 0.409 ----- ----- ----- ----- 0.333 RESID 98 (K): 0.562 -0.400 ----- 0.303 ----- 0.374 RESID 99 (A): ----- -0.478 ----- -0.679 -6.169 ----- RESID 100 (E): -2.783 -0.105 ----- -4.363 ----- -0.796 RESID 104 (Y): 3.726 ----- ----- ----- ----- -0.092 RESID 105 (F): -5.499 0.136 ----- -4.184 -3.697 0.138 RESID 108 (K): 2.495 ----- ----- ----- ----- 0.718 RESID 110 (Y): -5.157 0.562 ----- -4.201 ----- 0.092 RESID 111 (A): -6.438 0.263 ----- -4.052 -2.823 0.053 RESID 112 (F): -0.284 -0.049 ----- -4.301 -4.162 1.108 RESID 113 (L): -0.680 -0.866 ----- -4.965 -5.621 -0.018 RESID 114 (L): 3.437 ----- ----- ----- -6.618 0.153 RESID 115 (F): 4.708 0.228 ----- -0.919 -6.591 0.346 RESID 116 (Q): 3.374 -0.513 ----- -1.195 -3.700 -0.861 RESID 117 (D): -1.172 0.162 ----- -3.643 -1.619 1.137 RESID 118 (E): 4.986 -0.517 ----- -1.327 ----- 0.488 RESID 119 (S): 1.655 ----- ----- ----- -2.285 0.448 RESID 120 (S): 0.991 -0.159 ----- -2.455 -2.988 0.262 RESID 121 (V): -0.078 0.817 ----- -4.772 -2.962 0.231 RESID 122 (Q): -3.420 -0.467 ----- -2.885 -3.009 -0.369 RESID 123 (A): -1.225 -0.012 ----- -2.786 -3.582 -0.212 RESID 124 (L): 5.449 -0.226 ----- -2.597 -3.268 0.436 RESID 125 (I): 4.423 -0.345 ----- -0.632 -3.421 0.956 RESID 126 (D): -0.424 -0.245 ----- -1.206 -4.593 0.650 RESID 127 (A): 0.802 -0.030 ----- -3.621 -1.963 -0.230 RESID 128 (C): 0.094 -0.558 ----- 1.383 -4.723 -0.068 RESID 129 (I): -0.027 0.005 ----- -3.138 -1.948 0.678 RESID 130 (E): 6.349 0.470 ----- -3.293 -5.175 0.164 RESID 131 (E): 7.865 -0.138 ----- -2.633 -0.357 0.343 RESID 132 (D): ----- 0.003 ----- -3.294 -3.245 ----- RESID 133 (G): 0.972 ----- ----- -2.618 ----- 0.851 RESID 134 (K): 3.128 -0.236 ----- -2.457 ----- 0.588 RESID 135 (L): 3.340 0.033 ----- -3.110 -3.999 0.264 RESID 136 (Y): -1.442 0.318 ----- -3.148 -3.230 0.046 RESID 137 (L): 1.298 ----- ----- ----- -2.370 -0.146 RESID 138 (C): -2.842 0.578 ----- -1.605 -2.569 -0.023 RESID 139 (V): -4.698 -0.097 ----- -2.674 ----- 0.006 RESID 140 (S): 0.847 1.109 ----- -4.152 -0.835 -0.082 RESID 141 (S): 8.036 ----- ----- ----- ----- 1.000 RESID 142 (P): ----- -0.317 ----- -1.853 ----- ----- RESID 143 (T): -8.543 -0.037 ----- -3.202 -3.014 -0.121 RESID 144 (I): 4.230 -0.238 ----- -1.554 -3.611 -0.039 RESID 145 (K): 6.524 0.339 ----- -6.673 -3.134 -0.014 RESID 146 (D): 8.195 -0.836 ----- -0.895 -6.893 1.311 RESID 147 (K): 3.983 ----- ----- ----- ----- 0.082 RESID 148 (P): ----- ----- ----- ----- -2.760 ----- RESID 149 (V): 0.129 0.961 ----- -5.126 -3.654 0.482 RESID 150 (Q): -3.212 ----- ----- ----- -5.350 0.127 RESID 151 (I): 5.751 ----- ----- ----- -6.986 0.112 RESID 152 (R): 2.194 0.413 ----- -4.254 ----- 0.728 RESID 153 (P): ----- 0.682 ----- -3.497 -2.282 ----- RESID 154 (W): 2.253 0.293 ----- -3.384 ----- 2.668 RESID 155 (N): 6.144 -0.262 ----- -2.062 -4.780 0.399 RESID 156 (L): 2.439 -0.425 ----- -0.790 -2.310 -0.382 RESID 157 (S): -5.525 -0.273 ----- -2.110 -4.425 0.157 RESID 158 (D): -1.609 -0.181 ----- -1.918 -4.451 -0.804 RESID 159 (S): -3.007 0.012 ----- -3.207 -2.672 -0.729 RESID 160 (D): 2.560 0.527 ----- -1.811 -0.182 -0.286 RESID 161 (F): 2.829 ----- ----- ----- -4.794 0.323 RESID 162 (V): 4.749 -0.296 ----- -2.822 -6.098 0.669 RESID 163 (M): 1.744 -0.666 ----- -2.402 -2.739 -1.261 RESID 164 (D): -2.184 ----- ----- ----- -3.792 0.106 RESID 166 (S): -0.134 -0.041 ----- -2.892 ----- -0.110 RESID 167 (Q): -0.703 ----- ----- ----- -2.916 -0.564 RESID 168 (P): ----- -0.115 ----- -3.869 -3.305 ----- RESID 169 (L): 4.131 -0.638 ----- -2.170 -5.406 0.202 RESID 170 (D): 5.033 0.037 ----- -5.454 -4.554 0.091 RESID 171 (P): ----- -0.091 ----- -2.708 ----- ----- RESID 172 (R): -1.105 0.092 ----- -2.688 -3.994 -0.017 RESID 173 (K): 0.331 -0.781 ----- -2.756 -3.397 -0.283 RESID 174 (T): -0.191 0.258 ----- -4.059 -5.793 -0.314 RESID 175 (I): -5.446 0.418 ----- -3.016 -5.245 0.335 RESID 176 (F): -3.473 -0.075 ----- -1.916 -4.200 0.878 RESID 177 (V): 2.796 ----- ----- ----- -5.854 0.002 RESID 178 (G): 1.117 ----- ----- -2.446 ----- 0.619 RESID 179 (G): 4.560 ----- ----- -2.619 ----- -0.396 RESID 180 (V): -0.180 -0.731 ----- -2.546 -3.061 -0.899 RESID 184 (L): 1.753 -0.468 ----- -2.131 -2.811 -0.657 RESID 185 (R): 4.255 0.684 ----- -3.418 ----- 0.607 RESID 186 (A): -2.827 -0.361 ----- -1.269 -4.400 0.483 RESID 187 (V): -1.963 0.428 ----- -5.937 -3.999 1.014 RESID 188 (E): 1.503 -0.246 ----- -3.024 ----- -1.216 RESID 189 (L): -1.687 -0.251 ----- -2.960 -3.993 -0.684 RESID 190 (A): -2.788 -0.357 ----- -2.253 -3.192 0.828 RESID 191 (M): -1.164 -0.267 ----- -1.569 -3.186 0.503 RESID 192 (I): 1.163 -0.213 ----- -2.828 -1.809 0.514 RESID 193 (M): -0.019 -0.299 ----- -2.496 -3.445 0.168 RESID 194 (D): 4.253 -0.542 ----- 0.539 -1.648 1.316 RESID 195 (R): -0.110 -0.382 ----- -1.102 -3.896 0.247 RESID 196 (L): -1.221 -0.277 ----- -1.381 -3.419 -0.317 RESID 197 (Y): -2.446 0.209 ----- -1.259 1.172 0.582 RESID 198 (G): 2.779 ----- ----- -4.677 ----- 0.327 RESID 199 (G): -11.146 ----- ----- -0.664 ----- -1.538 RESID 200 (V): 0.474 -0.539 ----- -2.136 ----- -0.240 RESID 201 (C): -1.180 0.212 ----- -4.038 -4.070 0.406 RESID 202 (Y): 5.694 0.583 ----- -3.732 -2.097 0.141 RESID 203 (A): 5.242 ----- ----- ----- -1.640 0.783 RESID 204 (G): 0.984 ----- ----- -4.346 ----- 0.570 RESID 205 (I): 3.528 -0.724 ----- -4.492 -2.417 0.469 RESID 206 (D): 4.195 ----- ----- ----- -4.283 0.136 RESID 207 (T): -1.827 ----- ----- ----- -3.261 -0.008 RESID 208 (D): 3.460 ----- ----- ----- -5.276 0.890 RESID 209 (P): ----- -0.095 ----- -2.494 ----- ----- RESID 210 (E): -1.890 0.065 ----- -2.046 -3.683 -0.223 RESID 211 (L): 7.810 0.215 ----- -4.044 ----- 1.475 RESID 212 (K): 1.658 -0.200 ----- -3.533 ----- 0.085 RESID 213 (Y): 2.733 ----- ----- ----- ----- 0.563 RESID 214 (P): ----- -0.053 ----- -2.093 ----- ----- RESID 215 (K): -1.514 0.101 ----- -2.515 -2.410 -0.005 RESID 216 (G): 1.852 ----- ----- -2.685 ----- -0.082 RESID 217 (A): 0.307 0.445 ----- -2.521 -1.314 0.268 RESID 218 (G): -0.381 ----- ----- -0.724 ----- 0.127 RESID 219 (R): 1.369 0.300 ----- -3.136 -1.945 0.561 RESID 220 (V): -1.679 ----- ----- ----- -4.804 -0.011 RESID 221 (A): 4.481 -0.158 ----- -2.194 -2.826 0.336 RESID 222 (F): 0.520 0.399 ----- -2.916 -2.987 -0.316 RESID 223 (S): -0.980 0.127 ----- -5.368 -2.434 1.101 RESID 224 (N): -1.491 0.075 ----- -3.303 -1.323 -0.586 RESID 226 (Q): 0.096 -0.249 ----- -1.795 -3.637 0.059 RESID 227 (S): 4.293 -0.100 ----- -1.345 ----- 0.334 RESID 228 (Y): -3.921 -0.812 ----- -3.487 -3.456 -1.060 RESID 229 (I): 3.537 -0.088 ----- -3.475 -3.791 0.946 RESID 230 (A): 4.604 -0.306 ----- -1.923 -3.400 0.478 RESID 231 (A): 0.408 -0.386 ----- -2.111 -3.995 0.057 RESID 232 (I): -0.507 -0.661 ----- -0.292 -3.312 0.485 RESID 233 (S): -0.434 -0.131 ----- -2.080 -4.078 0.163 RESID 234 (A): 2.494 -0.188 ----- -1.532 -4.643 0.122 RESID 235 (R): -5.158 -0.216 ----- -0.200 -4.070 -1.101 RESID 236 (F): 1.386 0.264 ----- -3.744 -2.558 0.822 RESID 237 (V): 0.553 -0.305 ----- -2.594 -0.806 0.646 RESID 238 (Q): 6.219 -0.264 ----- -4.072 -4.803 -0.045 RESID 239 (L): 3.188 -0.454 ----- -3.515 -4.537 0.586 RESID 240 (Q): 1.366 0.061 ----- -3.536 -5.327 -0.701 RESID 241 (H): 4.866 -0.246 ----- -2.262 -2.380 -0.519 RESID 243 (E): ----- -0.106 ----- -3.304 ----- ----- RESID 244 (I): 0.836 ----- ----- ----- -4.754 0.727 RESID 245 (D): 2.767 -0.043 ----- -2.492 -5.340 -0.061 RESID 246 (K): 2.690 -0.099 ----- -3.605 -3.078 0.334 RESID 247 (R): 8.357 -0.732 ----- -1.687 -5.380 0.114 RESID 248 (V): 2.832 0.474 ----- -4.906 -6.179 0.692 RESID 249 (E): -2.360 0.267 ----- -3.513 -2.155 0.101 RESID 250 (V): 3.383 -0.152 ----- -1.895 -4.809 0.699 RESID 251 (K): 5.037 0.126 ----- -3.304 -0.933 0.334 RESID 252 (P): ----- 0.031 ----- -2.351 -2.554 ----- RESID 253 (Y): -3.304 0.081 ----- -1.616 -1.102 0.518 RESID 254 (V): ----- 0.209 ----- -5.291 -0.960 ----- DATA CS_STAT_INFO N RMS: 3.566 ppm Count: 166 Average Difference: -1.004 +/- 3.432 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 160 Average Difference: 0.054 +/- 0.385 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: 3.004 ppm Count: 150 Average Difference: 2.694 +/- 1.335 ppm DATA CS_STAT_INFO CB RMS: 3.747 ppm Count: 140 Average Difference: 3.397 +/- 1.586 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 166 Average Difference: -0.181 +/- 0.608 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.468 35.468 38.652 -3.184 RESID 58 (E): N 120.363 120.363 117.482 2.881 RESID 58 (E): H 8.395 8.395 8.165 0.230 RESID 59 (R): N 122.663 122.663 121.436 1.227 RESID 59 (R): H 8.325 8.325 8.933 -0.608 RESID 60 (V): N 123.499 123.499 122.257 1.242 RESID 60 (V): HA 4.104 4.104 4.359 -0.255 RESID 60 (V): CA 58.633 58.633 61.480 -2.847 RESID 60 (V): CB 29.469 29.469 33.786 -4.317 RESID 60 (V): H 8.178 8.178 8.575 -0.397 RESID 61 (E): N 125.053 125.053 125.482 -0.429 RESID 61 (E): HA 4.227 4.227 4.368 -0.141 RESID 61 (E): CA 53.560 53.560 56.032 -2.472 RESID 61 (E): CB 27.328 27.328 30.890 -3.562 RESID 61 (E): H 8.409 8.409 8.533 -0.124 RESID 62 (R): CB 30.083 30.083 31.547 -1.464 RESID 63 (Y): N 119.617 119.617 119.902 -0.285 RESID 63 (Y): HA 5.614 5.614 5.165 0.449 RESID 63 (Y): CA 53.400 53.400 57.519 -4.119 RESID 63 (Y): CB 39.590 39.590 41.703 -2.113 RESID 63 (Y): H 8.834 8.834 8.486 0.348 RESID 64 (S): N 111.147 111.147 115.810 -4.663 RESID 64 (S): H 8.671 8.671 8.450 0.221 RESID 65 (R): N 126.377 126.377 120.892 5.485 RESID 65 (R): HA 4.164 4.164 3.974 0.190 RESID 65 (R): CA 56.006 56.006 55.732 0.274 RESID 65 (R): CB 27.010 27.010 29.477 -2.467 RESID 65 (R): H 8.962 8.962 8.596 0.366 RESID 66 (K): N 120.363 120.363 116.820 3.543 RESID 66 (K): HA 5.252 5.252 5.134 0.118 RESID 66 (K): CA 51.494 51.494 54.656 -3.162 RESID 66 (K): H 8.277 8.277 7.353 0.924 RESID 67 (V): N 127.169 127.169 120.799 6.370 RESID 67 (V): HA 4.381 4.381 4.652 -0.271 RESID 67 (V): CA 57.844 57.844 61.074 -3.230 RESID 67 (V): CB 32.834 32.834 36.569 -3.735 RESID 67 (V): H 9.393 9.393 8.288 1.105 RESID 68 (F): N 127.439 127.439 128.272 -0.833 RESID 68 (F): CB 37.094 37.094 42.726 -5.632 RESID 68 (F): H 7.479 7.479 8.620 -1.141 RESID 69 (V): N 126.365 126.365 122.247 4.118 RESID 69 (V): HA 5.053 5.053 4.377 0.676 RESID 69 (V): CA 56.056 56.056 59.456 -3.400 RESID 69 (V): CB 30.388 30.388 33.081 -2.693 RESID 69 (V): H 7.950 7.950 8.564 -0.614 RESID 70 (G): N 109.507 109.507 114.297 -4.790 RESID 70 (G): H 8.748 8.748 7.997 0.751 RESID 71 (G): N 110.130 110.130 105.609 4.521 RESID 71 (G): CA 42.756 42.756 46.244 -3.488 RESID 71 (G): H 7.877 7.877 8.622 -0.745 RESID 72 (L): HA 3.982 3.982 4.501 -0.519 RESID 72 (L): CA 50.088 50.088 52.244 -2.156 RESID 74 (P): HA 4.334 4.334 4.242 0.092 RESID 74 (P): CA 60.614 60.614 64.917 -4.303 RESID 75 (D): N 114.536 114.536 117.245 -2.709 RESID 75 (D): HA 3.994 3.994 4.723 -0.729 RESID 75 (D): CA 48.860 48.860 54.579 -5.719 RESID 75 (D): CB 35.751 35.751 41.675 -5.924 RESID 75 (D): H 8.300 8.300 8.489 -0.189 RESID 76 (I): N 118.839 118.839 121.296 -2.457 RESID 76 (I): CB 38.025 38.025 38.382 -0.357 RESID 76 (I): H 6.946 6.946 7.487 -0.541 RESID 77 (D): N 124.806 124.806 123.755 1.051 RESID 77 (D): HA 4.970 4.970 4.570 0.400 RESID 77 (D): CA 48.440 48.440 52.942 -4.502 RESID 77 (D): CB 39.635 39.635 42.718 -3.083 RESID 77 (D): H 8.119 8.119 7.838 0.281 RESID 78 (E): N 117.942 117.942 119.164 -1.222 RESID 78 (E): HA 3.865 3.865 4.127 -0.262 RESID 78 (E): CA 57.450 57.450 59.838 -2.388 RESID 78 (E): CB 29.787 29.787 29.700 0.087 RESID 78 (E): H 8.607 8.607 8.848 -0.241 RESID 79 (D): N 122.190 122.190 118.800 3.390 RESID 79 (D): HA 4.441 4.441 4.385 0.056 RESID 79 (D): CA 54.640 54.640 57.087 -2.447 RESID 79 (D): CB 36.730 36.730 40.913 -4.183 RESID 79 (D): H 8.580 8.580 8.465 0.115 RESID 80 (E): N 123.463 123.463 119.409 4.054 RESID 80 (E): HA 4.251 4.251 4.175 0.076 RESID 80 (E): CA 55.610 55.610 58.325 -2.715 RESID 80 (E): CB 26.515 26.515 29.518 -3.003 RESID 80 (E): H 8.601 8.601 7.611 0.990 RESID 81 (I): N 122.290 122.290 120.821 1.469 RESID 81 (I): HA 3.592 3.592 3.964 -0.372 RESID 81 (I): CA 63.689 63.689 65.609 -1.920 RESID 81 (I): CB 35.100 35.100 38.066 -2.966 RESID 81 (I): H 8.857 8.857 8.306 0.551 RESID 82 (T): N 116.051 116.051 114.559 1.492 RESID 82 (T): HA 3.669 3.669 4.166 -0.497 RESID 82 (T): CA 65.000 65.000 65.646 -0.646 RESID 82 (T): CB 65.353 65.353 68.566 -3.213 RESID 82 (T): H 8.528 8.528 7.681 0.847 RESID 83 (A): N 121.471 121.471 121.760 -0.289 RESID 83 (A): HA 4.019 4.019 4.559 -0.540 RESID 83 (A): CA 51.995 51.995 53.207 -1.212 RESID 83 (A): CB 15.133 15.133 18.581 -3.448 RESID 83 (A): H 8.349 8.349 7.320 1.029 RESID 84 (S): N 113.400 113.400 114.753 -1.353 RESID 84 (S): HA 4.223 4.223 4.183 0.040 RESID 84 (S): CA 58.724 58.724 60.636 -1.911 RESID 84 (S): CB 60.389 60.389 63.716 -3.327 RESID 84 (S): H 7.833 7.833 7.675 0.158 RESID 85 (F): N 114.599 114.599 116.940 -2.341 RESID 85 (F): HA 4.963 4.963 4.913 0.050 RESID 85 (F): CA 55.880 55.880 57.187 -1.307 RESID 85 (F): CB 38.832 38.832 39.339 -0.507 RESID 85 (F): H 7.496 7.496 7.614 -0.118 RESID 86 (R): N 121.909 121.909 122.016 -0.107 RESID 86 (R): CB 25.880 25.880 29.600 -3.720 RESID 86 (R): H 8.271 8.271 8.516 -0.245 RESID 87 (R): N 117.880 117.880 117.704 0.176 RESID 87 (R): HA 4.050 4.050 4.042 0.008 RESID 87 (R): CA 54.220 54.220 57.886 -3.666 RESID 87 (R): CB 25.306 25.306 28.906 -3.600 RESID 87 (R): H 7.910 7.910 8.135 -0.225 RESID 88 (F): N 118.900 118.900 118.787 0.113 RESID 88 (F): HA 4.562 4.562 4.770 -0.208 RESID 88 (F): CA 55.800 55.800 56.944 -1.145 RESID 88 (F): CB 35.200 35.200 38.676 -3.476 RESID 88 (F): H 7.683 7.683 7.505 0.178 RESID 89 (G): N 110.827 110.827 107.914 2.913 RESID 89 (G): CA 41.556 41.556 44.165 -2.609 RESID 89 (G): H 7.753 7.753 7.581 0.172 RESID 90 (P): HA 4.343 4.343 4.610 -0.267 RESID 90 (P): CA 60.550 60.550 63.196 -2.646 RESID 90 (P): CB 29.152 29.152 32.549 -3.397 RESID 91 (L): N 121.283 121.283 115.579 5.704 RESID 91 (L): HA 5.067 5.067 4.893 0.174 RESID 91 (L): CA 52.156 52.156 53.914 -1.758 RESID 91 (L): CB 40.629 40.629 45.050 -4.421 RESID 91 (L): H 8.126 8.126 8.006 0.120 RESID 92 (I): N 116.247 116.247 112.493 3.754 RESID 92 (I): HA 4.364 4.364 4.782 -0.418 RESID 92 (I): CA 56.826 56.826 59.724 -2.898 RESID 92 (I): CB 38.677 38.677 41.239 -2.562 RESID 92 (I): H 7.710 7.710 8.421 -0.711 RESID 93 (V): N 123.750 123.750 120.670 3.080 RESID 93 (V): CB 30.370 30.370 35.032 -4.662 RESID 93 (V): H 8.546 8.546 8.400 0.146 RESID 94 (D): N 125.735 125.735 124.518 1.217 RESID 94 (D): CB 43.406 43.406 44.146 -0.740 RESID 94 (D): H 9.225 9.225 8.888 0.337 RESID 95 (W): N 117.467 117.467 118.317 -0.850 RESID 95 (W): H 7.707 7.707 7.666 0.041 RESID 98 (K): N 123.557 123.557 122.403 1.154 RESID 98 (K): HA 3.705 3.705 4.003 -0.298 RESID 98 (K): CA 57.056 57.056 56.353 0.703 RESID 98 (K): H 7.822 7.822 7.485 0.337 RESID 99 (A): HA 4.117 4.117 4.533 -0.416 RESID 99 (A): CA 50.970 50.970 51.484 -0.514 RESID 99 (A): CB 15.188 15.188 20.435 -5.247 RESID 100 (E): N 116.700 116.700 119.333 -2.633 RESID 100 (E): HA 4.198 4.198 4.255 -0.057 RESID 100 (E): CA 54.314 54.314 57.034 -2.720 RESID 100 (E): H 8.119 8.119 8.396 -0.277 RESID 104 (Y): N 122.500 122.500 118.800 3.700 RESID 104 (Y): H 8.486 8.486 7.283 1.203 RESID 105 (F): N 118.022 118.022 115.903 2.119 RESID 105 (F): HA 5.030 5.030 4.213 0.817 RESID 105 (F): CA 50.300 50.300 57.720 -7.420 RESID 105 (F): CB 37.016 37.016 37.325 -0.309 RESID 105 (F): H 7.588 7.588 8.280 -0.692 RESID 108 (K): N 117.363 117.363 113.921 3.442 RESID 108 (K): H 8.111 8.111 7.634 0.477 RESID 110 (Y): N 115.171 115.171 119.580 -4.409 RESID 110 (Y): HA 5.311 5.311 4.604 0.707 RESID 110 (Y): CA 51.644 51.644 56.074 -4.430 RESID 110 (Y): H 7.051 7.051 6.517 0.534 RESID 111 (A): N 118.700 118.700 125.266 -6.566 RESID 111 (A): HA 4.326 4.326 4.127 0.199 RESID 111 (A): CA 47.220 47.220 51.374 -4.154 RESID 111 (A): CB 19.236 19.236 22.304 -3.068 RESID 111 (A): H 8.436 8.436 8.084 0.352 RESID 112 (F): N 114.117 114.117 114.846 -0.729 RESID 112 (F): HA 5.427 5.427 5.482 -0.055 RESID 112 (F): CA 52.500 52.500 56.703 -4.202 RESID 112 (F): CB 38.500 38.500 41.821 -3.321 RESID 112 (F): H 9.209 9.209 8.272 0.937 RESID 113 (L): N 120.873 120.873 123.034 -2.161 RESID 113 (L): HA 4.370 4.370 4.895 -0.525 RESID 113 (L): CA 49.200 49.200 54.825 -5.625 RESID 113 (L): CB 38.310 38.310 43.098 -4.788 RESID 113 (L): H 9.245 9.245 8.707 0.538 RESID 114 (L): N 124.400 124.400 122.367 2.033 RESID 114 (L): CB 37.230 37.230 44.307 -7.077 RESID 114 (L): H 8.883 8.883 8.984 -0.101 RESID 115 (F): N 124.600 124.600 119.600 5.000 RESID 115 (F): HA 5.162 5.162 4.912 0.250 RESID 115 (F): CA 56.500 56.500 57.389 -0.889 RESID 115 (F): CB 36.456 36.456 40.389 -3.933 RESID 115 (F): H 8.607 8.607 7.391 1.216 RESID 116 (Q): N 121.736 121.736 118.646 3.090 RESID 116 (Q): HA 3.997 3.997 4.401 -0.404 RESID 116 (Q): CA 55.601 55.601 56.775 -1.174 RESID 116 (Q): CB 26.912 26.912 30.075 -3.163 RESID 116 (Q): H 8.183 8.183 8.864 -0.681 RESID 117 (D): N 117.409 117.409 121.199 -3.790 RESID 117 (D): HA 5.042 5.042 4.569 0.473 RESID 117 (D): CA 49.600 49.600 55.249 -5.649 RESID 117 (D): CB 41.779 41.779 40.810 0.968 RESID 117 (D): H 8.982 8.982 8.419 0.563 RESID 118 (E): N 125.844 125.844 115.563 10.281 RESID 118 (E): HA 3.825 3.825 4.341 -0.516 RESID 118 (E): CA 57.140 57.140 57.857 -0.717 RESID 118 (E): H 9.323 9.323 9.043 0.280 RESID 119 (S): N 115.927 115.927 111.442 4.485 RESID 119 (S): CB 60.690 60.690 63.943 -3.252 RESID 119 (S): H 8.950 8.950 8.052 0.898 RESID 120 (S): N 119.663 119.663 117.865 1.798 RESID 120 (S): HA 4.149 4.149 4.393 -0.244 RESID 120 (S): CA 58.700 58.700 60.467 -1.767 RESID 120 (S): CB 60.644 60.644 62.793 -2.149 RESID 120 (S): H 7.714 7.714 8.013 -0.299 RESID 121 (V): N 120.000 120.000 117.399 2.601 RESID 121 (V): HA 4.155 4.155 3.473 0.682 RESID 121 (V): CA 58.606 58.606 64.504 -5.897 RESID 121 (V): CB 27.800 27.800 30.392 -2.592 RESID 121 (V): H 7.434 7.434 7.844 -0.410 RESID 122 (Q): N 117.037 117.037 121.114 -4.077 RESID 122 (Q): HA 3.693 3.693 3.886 -0.193 RESID 122 (Q): CA 55.360 55.360 58.685 -3.325 RESID 122 (Q): CB 25.100 25.100 27.779 -2.679 RESID 122 (Q): H 7.202 7.202 7.695 -0.493 RESID 123 (A): N 120.136 120.136 120.731 -0.595 RESID 123 (A): HA 4.127 4.127 4.147 -0.020 RESID 123 (A): CA 51.920 51.920 54.506 -2.586 RESID 123 (A): CB 15.072 15.072 18.793 -3.720 RESID 123 (A): H 7.235 7.235 7.498 -0.263 RESID 124 (L): N 120.600 120.600 114.060 6.540 RESID 124 (L): HA 2.672 2.672 3.081 -0.409 RESID 124 (L): CA 54.105 54.105 56.127 -2.022 RESID 124 (L): CB 37.712 37.712 41.170 -3.458 RESID 124 (L): H 7.532 7.532 7.038 0.494 RESID 125 (I): N 120.369 120.369 114.996 5.373 RESID 125 (I): HA 3.446 3.446 3.932 -0.486 RESID 125 (I): CA 62.644 62.644 61.925 0.719 RESID 125 (I): CB 34.600 34.600 38.537 -3.937 RESID 125 (I): H 8.089 8.089 7.110 0.979 RESID 126 (D): N 118.733 118.733 119.818 -1.085 RESID 126 (D): HA 4.359 4.359 4.610 -0.251 RESID 126 (D): CA 53.444 53.444 54.963 -1.519 RESID 126 (D): CB 37.500 37.500 42.201 -4.701 RESID 126 (D): H 8.172 8.172 7.572 0.600 RESID 127 (A): N 120.815 120.815 120.843 -0.028 RESID 127 (A): HA 4.473 4.473 4.499 -0.026 RESID 127 (A): CA 49.200 49.200 52.528 -3.328 RESID 127 (A): CB 17.602 17.602 19.989 -2.387 RESID 127 (A): H 7.514 7.514 7.679 -0.165 RESID 128 (C): N 116.900 116.900 116.311 0.589 RESID 128 (C): HA 4.559 4.559 4.996 -0.437 RESID 128 (C): CA 58.550 58.550 56.917 1.633 RESID 128 (C): CB 26.751 26.751 31.468 -4.717 RESID 128 (C): H 7.384 7.384 7.484 -0.100 RESID 129 (I): N 121.600 121.600 122.203 -0.603 RESID 129 (I): HA 4.309 4.309 4.195 0.114 RESID 129 (I): CA 57.200 57.200 61.991 -4.791 RESID 129 (I): CB 36.637 36.637 38.859 -2.222 RESID 129 (I): H 9.127 9.127 8.462 0.665 RESID 130 (E): N 127.148 127.148 127.140 0.008 RESID 130 (E): HA 5.464 5.464 4.640 0.824 RESID 130 (E): CA 51.462 51.462 55.558 -4.096 RESID 130 (E): CB 28.314 28.314 32.512 -4.198 RESID 130 (E): H 8.508 8.508 8.486 0.022 RESID 131 (E): N 127.311 127.311 125.076 2.235 RESID 131 (E): HA 4.571 4.571 4.667 -0.096 RESID 131 (E): CA 52.800 52.800 54.835 -2.035 RESID 131 (E): CB 29.552 29.552 32.424 -2.872 RESID 131 (E): H 9.245 9.245 8.804 0.441 RESID 132 (D): HA 4.324 4.324 4.444 -0.120 RESID 132 (D): CA 52.216 52.216 56.254 -4.038 RESID 132 (D): CB 36.975 36.975 40.048 -3.073 RESID 133 (G): N 104.248 104.248 113.494 -9.246 RESID 133 (G): CA 42.443 42.443 45.428 -2.985 RESID 133 (G): H 8.909 8.909 8.826 0.083 RESID 134 (K): N 122.392 122.392 116.497 5.895 RESID 134 (K): HA 4.450 4.450 4.592 -0.142 RESID 134 (K): CA 51.844 51.844 54.752 -2.909 RESID 134 (K): H 7.931 7.931 7.459 0.472 RESID 135 (L): N 121.990 121.990 118.695 3.295 RESID 135 (L): HA 5.127 5.127 4.817 0.310 RESID 135 (L): CA 50.294 50.294 53.554 -3.260 RESID 135 (L): CB 40.538 40.538 46.016 -5.478 RESID 135 (L): H 8.178 8.178 7.795 0.383 RESID 136 (Y): N 117.324 117.324 116.278 1.046 RESID 136 (Y): HA 5.830 5.830 5.664 0.166 RESID 136 (Y): CA 53.600 53.600 56.925 -3.325 RESID 136 (Y): CB 40.320 40.320 43.116 -2.796 RESID 136 (Y): H 9.047 9.047 8.415 0.632 RESID 137 (L): N 122.045 122.045 119.560 2.485 RESID 137 (L): CB 43.737 43.737 46.181 -2.443 RESID 137 (L): H 8.794 8.794 8.484 0.310 RESID 138 (C): N 121.348 121.348 122.648 -1.300 RESID 138 (C): HA 5.147 5.147 4.609 0.538 RESID 138 (C): CA 56.522 56.522 59.275 -2.753 RESID 138 (C): CB 25.346 25.346 27.184 -1.838 RESID 138 (C): H 8.407 8.407 8.477 -0.070 RESID 139 (V): N 117.725 117.725 122.957 -5.232 RESID 139 (V): HA 4.510 4.510 4.354 0.156 RESID 139 (V): CA 56.660 56.660 61.387 -4.727 RESID 139 (V): H 8.569 8.569 8.258 0.311 RESID 140 (S): N 115.876 115.876 120.601 -4.725 RESID 140 (S): HA 5.462 5.462 4.717 0.745 RESID 140 (S): CA 54.160 54.160 57.002 -2.842 RESID 140 (S): CB 63.074 63.074 64.084 -1.010 RESID 140 (S): H 8.381 8.381 8.631 -0.250 RESID 141 (S): N 122.830 122.830 119.934 2.896 RESID 141 (S): H 9.421 9.421 8.213 1.208 RESID 142 (P): HA 4.274 4.274 4.444 -0.170 RESID 142 (P): CA 62.400 62.400 64.325 -1.925 RESID 143 (T): N 103.085 103.085 112.666 -9.581 RESID 143 (T): HA 4.402 4.402 4.404 -0.002 RESID 143 (T): CA 58.600 58.600 63.210 -4.610 RESID 143 (T): CB 67.656 67.656 70.604 -2.948 RESID 143 (T): H 7.621 7.621 8.298 -0.677 RESID 144 (I): N 125.180 125.180 118.641 6.539 RESID 144 (I): HA 4.304 4.304 4.426 -0.122 RESID 144 (I): CA 57.040 57.040 59.488 -2.448 RESID 144 (I): CB 36.000 36.000 40.003 -4.003 RESID 144 (I): H 7.588 7.588 7.671 -0.083 RESID 145 (K): N 125.600 125.600 122.166 3.434 RESID 145 (K): HA 4.526 4.526 4.307 0.219 RESID 145 (K): CA 51.000 51.000 56.016 -5.016 RESID 145 (K): CB 29.939 29.939 31.672 -1.733 RESID 145 (K): H 8.381 8.381 8.334 0.047 RESID 146 (D): N 123.190 123.190 123.183 0.007 RESID 146 (D): HA 3.844 3.844 4.287 -0.443 RESID 146 (D): CA 52.156 52.156 55.420 -3.264 RESID 146 (D): CB 36.184 36.184 41.533 -5.349 RESID 146 (D): H 8.848 8.848 8.215 0.633 RESID 147 (K): N 122.837 122.837 124.132 -1.295 RESID 147 (K): H 8.767 8.767 8.736 0.031 RESID 148 (P): CB 28.212 28.212 31.767 -3.555 RESID 149 (V): N 124.051 124.051 125.539 -1.488 RESID 149 (V): HA 5.130 5.130 4.133 0.997 RESID 149 (V): CA 56.522 56.522 63.259 -6.737 RESID 149 (V): CB 29.926 29.926 32.487 -2.561 RESID 149 (V): H 9.184 9.184 8.920 0.264 RESID 150 (Q): N 124.542 124.542 127.033 -2.491 RESID 150 (Q): CB 26.000 26.000 28.390 -2.390 RESID 150 (Q): H 8.712 8.712 8.498 0.214 RESID 151 (I): N 128.463 128.463 126.433 2.030 RESID 151 (I): CB 34.800 34.800 37.258 -2.458 RESID 151 (I): H 8.605 8.605 7.593 1.012 RESID 152 (R): N 125.470 125.470 125.452 0.018 RESID 152 (R): HA 5.306 5.306 4.760 0.546 RESID 152 (R): CA 49.760 49.760 54.026 -4.266 RESID 152 (R): H 9.426 9.426 8.657 0.769 RESID 153 (P): HA 5.169 5.169 4.672 0.497 RESID 153 (P): CA 58.800 58.800 62.573 -3.773 RESID 153 (P): CB 30.312 30.312 32.964 -2.651 RESID 154 (W): N 124.495 124.495 121.726 2.769 RESID 154 (W): HA 5.136 5.136 4.780 0.356 RESID 154 (W): CA 53.100 53.100 57.287 -4.187 RESID 154 (W): H 10.817 10.817 8.327 2.490 RESID 155 (N): N 128.500 128.500 119.851 8.649 RESID 155 (N): HA 4.526 4.526 4.658 -0.132 RESID 155 (N): CA 49.280 49.280 51.762 -2.482 RESID 155 (N): CB 35.330 35.330 40.549 -5.219 RESID 155 (N): H 8.287 8.287 7.504 0.783 RESID 156 (L): N 124.100 124.100 121.548 2.552 RESID 156 (L): HA 4.241 4.241 4.486 -0.245 RESID 156 (L): CA 53.940 53.940 55.295 -1.355 RESID 156 (L): CB 38.056 38.056 40.161 -2.105 RESID 156 (L): H 8.416 8.416 8.602 -0.186 RESID 157 (S): N 112.800 112.800 115.730 -2.930 RESID 157 (S): HA 4.323 4.323 4.516 -0.193 RESID 157 (S): CA 57.180 57.180 58.833 -1.653 RESID 157 (S): CB 59.800 59.800 63.740 -3.941 RESID 157 (S): H 8.655 8.655 7.959 0.696 RESID 158 (D): N 119.308 119.308 116.021 3.287 RESID 158 (D): HA 4.976 4.976 4.898 0.078 RESID 158 (D): CA 52.200 52.200 54.065 -1.865 RESID 158 (D): CB 37.330 37.330 43.177 -5.847 RESID 158 (D): H 7.825 7.825 7.548 0.277 RESID 159 (S): N 111.663 111.663 113.734 -2.071 RESID 159 (S): HA 4.532 4.532 4.778 -0.246 RESID 159 (S): CA 57.400 57.400 58.581 -1.181 RESID 159 (S): CB 61.000 61.000 65.603 -4.603 RESID 159 (S): H 7.715 7.715 8.528 -0.813 RESID 160 (D): N 118.997 118.997 119.095 -0.098 RESID 160 (D): HA 5.342 5.342 4.925 0.417 RESID 160 (D): CA 51.400 51.400 53.477 -2.077 RESID 160 (D): CB 43.560 43.560 43.898 -0.338 RESID 160 (D): H 7.428 7.428 7.859 -0.431 RESID 161 (F): N 120.784 120.784 118.350 2.434 RESID 161 (F): CB 38.388 38.388 43.272 -4.884 RESID 161 (F): H 8.805 8.805 8.611 0.194 RESID 162 (V): N 128.592 128.592 123.366 5.226 RESID 162 (V): HA 3.926 3.926 4.604 -0.678 RESID 162 (V): CA 58.800 58.800 60.624 -1.824 RESID 162 (V): CB 28.600 28.600 35.121 -6.521 RESID 162 (V): H 8.126 8.126 7.398 0.728 RESID 163 (M): N 127.730 127.730 126.820 0.910 RESID 163 (M): HA 3.923 3.923 4.526 -0.603 RESID 163 (M): CA 53.600 53.600 55.776 -2.176 RESID 163 (M): CB 31.680 31.680 33.463 -1.783 RESID 163 (M): H 7.323 7.323 8.550 -1.227 RESID 164 (D): N 116.137 116.137 118.384 -2.247 RESID 164 (D): CB 38.550 38.550 42.091 -3.541 RESID 164 (D): H 7.829 7.829 7.694 0.135 RESID 166 (S): N 115.763 115.763 114.999 0.764 RESID 166 (S): HA 4.296 4.296 4.572 -0.276 RESID 166 (S): CA 56.444 56.444 58.372 -1.928 RESID 166 (S): H 8.412 8.412 8.286 0.126 RESID 167 (Q): N 120.474 120.474 122.653 -2.179 RESID 167 (Q): CB 26.384 26.384 28.427 -2.043 RESID 167 (Q): H 7.057 7.057 7.855 -0.798 RESID 168 (P): HA 4.298 4.298 4.257 0.041 RESID 168 (P): CA 58.851 58.851 63.642 -4.792 RESID 168 (P): CB 29.022 29.022 31.969 -2.947 RESID 169 (L): N 122.858 122.858 121.825 1.033 RESID 169 (L): HA 3.880 3.880 4.699 -0.819 RESID 169 (L): CA 51.825 51.825 54.448 -2.623 RESID 169 (L): CB 37.644 37.644 45.710 -8.066 RESID 169 (L): H 8.276 8.276 8.191 0.085 RESID 170 (D): N 125.147 125.147 125.070 0.077 RESID 170 (D): HA 5.034 5.034 5.013 0.021 RESID 170 (D): CA 46.658 46.658 52.338 -5.680 RESID 170 (D): CB 39.500 39.500 42.846 -3.345 RESID 170 (D): H 8.526 8.526 8.670 -0.144 RESID 171 (P): HA 4.185 4.185 4.346 -0.161 RESID 171 (P): CA 61.991 61.991 64.415 -2.424 RESID 172 (R): N 114.400 114.400 113.572 0.828 RESID 172 (R): HA 4.151 4.151 4.125 0.026 RESID 172 (R): CA 54.264 54.264 57.107 -2.843 RESID 172 (R): CB 26.100 26.100 29.229 -3.129 RESID 172 (R): H 8.021 8.021 8.102 -0.081 RESID 173 (K): N 116.709 116.709 118.891 -2.182 RESID 173 (K): HA 3.399 3.399 3.867 -0.468 RESID 173 (K): CA 52.241 52.241 54.929 -2.688 RESID 173 (K): CB 30.412 30.412 33.334 -2.922 RESID 173 (K): H 7.503 7.503 7.388 0.115 RESID 174 (T): N 116.000 116.000 115.729 0.271 RESID 174 (T): HA 5.575 5.575 5.266 0.309 RESID 174 (T): CA 58.370 58.370 61.635 -3.265 RESID 174 (T): CB 66.440 66.440 71.849 -5.409 RESID 174 (T): H 7.021 7.021 7.184 -0.163 RESID 175 (I): N 118.745 118.745 123.476 -4.731 RESID 175 (I): HA 5.235 5.235 4.827 0.408 RESID 175 (I): CA 56.456 56.456 59.187 -2.731 RESID 175 (I): CB 36.360 36.360 42.185 -5.825 RESID 175 (I): H 9.553 9.553 9.234 0.319 RESID 176 (F): N 123.502 123.502 127.878 -4.376 RESID 176 (F): HA 5.018 5.018 4.755 0.263 RESID 176 (F): CA 53.856 53.856 54.481 -0.625 RESID 176 (F): CB 38.872 38.872 41.962 -3.090 RESID 176 (F): H 9.532 9.532 8.641 0.891 RESID 177 (V): N 126.300 126.300 127.288 -0.988 RESID 177 (V): CB 29.400 29.400 33.951 -4.551 RESID 177 (V): H 8.203 8.203 8.735 -0.532 RESID 178 (G): N 113.435 113.435 113.014 0.421 RESID 178 (G): CA 41.712 41.712 43.193 -1.481 RESID 178 (G): H 9.187 9.187 8.342 0.845 RESID 179 (G): N 110.967 110.967 105.819 5.148 RESID 179 (G): CA 42.900 42.900 45.109 -2.209 RESID 179 (G): H 8.183 8.183 8.521 -0.338 RESID 180 (V): N 119.877 119.877 117.066 2.811 RESID 180 (V): HA 3.369 3.369 4.320 -0.951 RESID 180 (V): CA 57.674 57.674 59.594 -1.921 RESID 180 (V): CB 29.469 29.469 31.500 -2.031 RESID 180 (V): H 6.851 6.851 7.603 -0.752 RESID 184 (L): N 120.827 120.827 114.765 6.062 RESID 184 (L): HA 3.971 3.971 4.550 -0.579 RESID 184 (L): CA 53.100 53.100 54.809 -1.709 RESID 184 (L): CB 39.912 39.912 42.782 -2.870 RESID 184 (L): H 7.551 7.551 7.993 -0.442 RESID 185 (R): N 123.737 123.737 120.273 3.464 RESID 185 (R): HA 4.535 4.535 4.127 0.408 RESID 185 (R): CA 52.600 52.600 55.995 -3.395 RESID 185 (R): H 8.489 8.489 7.774 0.715 RESID 186 (A): N 125.300 125.300 129.400 -4.100 RESID 186 (A): HA 3.637 3.637 4.047 -0.410 RESID 186 (A): CA 53.700 53.700 54.912 -1.212 RESID 186 (A): CB 14.628 14.628 18.914 -4.286 RESID 186 (A): H 8.729 8.729 8.944 -0.215 RESID 187 (V): N 115.513 115.513 118.004 -2.491 RESID 187 (V): HA 3.045 3.045 2.854 0.191 RESID 187 (V): CA 60.352 60.352 65.869 -5.517 RESID 187 (V): CB 27.370 27.370 31.043 -3.673 RESID 187 (V): H 8.821 8.821 7.831 0.990 RESID 188 (E): N 120.347 120.347 118.635 1.712 RESID 188 (E): HA 3.681 3.681 3.937 -0.256 RESID 188 (E): CA 55.270 55.270 58.648 -3.378 RESID 188 (E): H 6.242 6.242 7.691 -1.449 RESID 189 (L): N 119.337 119.337 120.916 -1.579 RESID 189 (L): HA 3.778 3.778 4.041 -0.263 RESID 189 (L): CA 54.688 54.688 57.454 -2.766 RESID 189 (L): CB 37.744 37.744 41.844 -4.100 RESID 189 (L): H 7.636 7.636 7.886 -0.250 RESID 190 (A): N 118.085 118.085 121.170 -3.085 RESID 190 (A): HA 3.663 3.663 4.033 -0.370 RESID 190 (A): CA 52.445 52.445 54.811 -2.366 RESID 190 (A): CB 15.400 15.400 18.637 -3.237 RESID 190 (A): H 8.230 8.230 7.410 0.820 RESID 191 (M): N 115.808 115.808 117.419 -1.611 RESID 191 (M): HA 3.965 3.965 4.278 -0.313 RESID 191 (M): CA 55.656 55.656 57.373 -1.717 RESID 191 (M): CB 28.888 28.888 32.022 -3.134 RESID 191 (M): H 7.938 7.938 7.616 0.322 RESID 192 (I): N 120.537 120.537 119.930 0.607 RESID 192 (I): HA 3.637 3.637 3.902 -0.265 RESID 192 (I): CA 62.175 62.175 65.157 -2.982 RESID 192 (I): CB 35.991 35.991 37.837 -1.846 RESID 192 (I): H 8.304 8.304 7.680 0.624 RESID 193 (M): N 115.619 115.619 116.988 -1.369 RESID 193 (M): HA 4.426 4.426 4.588 -0.162 RESID 193 (M): CA 54.156 54.156 56.690 -2.534 RESID 193 (M): CB 28.556 28.556 31.611 -3.055 RESID 193 (M): H 7.742 7.742 7.610 0.132 RESID 194 (D): N 122.357 122.357 118.967 3.390 RESID 194 (D): HA 4.329 4.329 4.676 -0.347 RESID 194 (D): CA 55.200 55.200 56.380 -1.179 RESID 194 (D): CB 39.850 39.850 41.103 -1.253 RESID 194 (D): H 8.895 8.895 7.682 1.213 RESID 195 (R): N 118.759 118.759 119.370 -0.611 RESID 195 (R): HA 4.030 4.030 4.413 -0.383 RESID 195 (R): CA 55.629 55.629 57.302 -1.673 RESID 195 (R): CB 26.909 26.909 30.697 -3.788 RESID 195 (R): H 7.901 7.901 7.621 0.280 RESID 196 (L): N 117.379 117.379 119.236 -1.857 RESID 196 (L): HA 3.876 3.876 4.185 -0.309 RESID 196 (L): CA 54.184 54.184 55.925 -1.741 RESID 196 (L): CB 39.517 39.517 42.162 -2.645 RESID 196 (L): H 7.296 7.296 8.163 -0.867 RESID 197 (Y): N 114.500 114.500 116.194 -1.694 RESID 197 (Y): HA 4.883 4.883 4.619 0.264 RESID 197 (Y): CA 54.949 54.949 58.185 -3.236 RESID 197 (Y): CB 39.000 39.000 40.503 -1.503 RESID 197 (Y): H 8.043 8.043 7.442 0.601 RESID 198 (G): N 110.963 110.963 107.414 3.549 RESID 198 (G): CA 41.400 41.400 45.390 -3.990 RESID 198 (G): H 8.175 8.175 8.165 0.010 RESID 199 (G): N 99.575 99.575 106.160 -6.585 RESID 199 (G): CA 44.301 44.301 45.436 -1.135 RESID 199 (G): H 7.858 7.858 8.503 -0.645 RESID 200 (V): N 121.490 121.490 118.526 2.964 RESID 200 (V): HA 3.786 3.786 4.054 -0.268 RESID 200 (V): CA 61.540 61.540 62.205 -0.665 RESID 200 (V): H 8.190 8.190 7.798 0.392 RESID 201 (C): N 120.400 120.400 124.513 -4.113 RESID 201 (C): HA 5.031 5.031 4.594 0.437 RESID 201 (C): CA 53.600 53.600 57.786 -4.186 RESID 201 (C): CB 26.706 26.706 29.833 -3.127 RESID 201 (C): H 9.276 9.276 8.491 0.785 RESID 202 (Y): N 127.221 127.221 121.822 5.399 RESID 202 (Y): HA 5.293 5.293 4.942 0.351 RESID 202 (Y): CA 54.200 54.200 57.044 -2.844 RESID 202 (Y): CB 39.700 39.700 41.583 -1.883 RESID 202 (Y): H 7.854 7.854 7.656 0.198 RESID 203 (A): N 128.063 128.063 124.455 3.608 RESID 203 (A): CB 20.893 20.893 22.528 -1.635 RESID 203 (A): H 8.249 8.249 8.242 0.007 RESID 204 (G): N 106.826 106.826 105.417 1.409 RESID 204 (G): CA 41.300 41.300 45.663 -4.363 RESID 204 (G): H 8.896 8.896 8.350 0.546 RESID 205 (I): N 121.973 121.973 118.786 3.187 RESID 205 (I): HA 3.636 3.636 4.282 -0.646 RESID 205 (I): CA 53.824 53.824 58.421 -4.597 RESID 205 (I): CB 36.219 36.219 38.091 -1.872 RESID 205 (I): H 8.983 8.983 8.618 0.365 RESID 206 (D): N 129.096 129.096 126.814 2.282 RESID 206 (D): CB 37.356 37.356 41.599 -4.243 RESID 206 (D): H 8.867 8.867 8.577 0.290 RESID 207 (T): N 112.733 112.733 114.294 -1.561 RESID 207 (T): CB 69.138 69.138 72.220 -3.082 RESID 207 (T): H 8.198 8.198 7.682 0.516 RESID 208 (D): N 122.752 122.752 121.787 0.965 RESID 208 (D): CB 38.600 38.600 44.173 -5.573 RESID 208 (D): H 8.705 8.705 8.648 0.057 RESID 209 (P): HA 4.385 4.385 4.399 -0.014 RESID 209 (P): CA 61.536 61.536 64.433 -2.897 RESID 210 (E): N 117.877 117.877 115.530 2.347 RESID 210 (E): HA 4.312 4.312 4.264 0.048 RESID 210 (E): CA 55.400 55.400 57.409 -2.009 RESID 210 (E): CB 27.400 27.400 28.886 -1.486 RESID 210 (E): H 7.912 7.912 8.287 -0.375 RESID 211 (L): N 118.725 118.725 119.447 -0.722 RESID 211 (L): HA 4.475 4.475 4.443 0.032 RESID 211 (L): CA 51.300 51.300 54.334 -3.034 RESID 211 (L): H 9.869 9.869 7.357 2.512 RESID 212 (K): N 120.489 120.489 114.878 5.611 RESID 212 (K): HA 4.166 4.166 3.961 0.205 RESID 212 (K): CA 53.370 53.370 57.306 -3.936 RESID 212 (K): H 8.177 8.177 7.814 0.363 RESID 213 (Y): N 119.084 119.084 114.027 5.057 RESID 213 (Y): H 7.624 7.624 7.666 -0.042 RESID 214 (P): HA 4.526 4.526 4.651 -0.125 RESID 214 (P): CA 60.514 60.514 61.826 -1.312 RESID 215 (K): N 119.227 119.227 119.835 -0.608 RESID 215 (K): HA 4.380 4.380 4.129 0.251 RESID 215 (K): CA 52.600 52.600 54.628 -2.028 RESID 215 (K): CB 30.856 30.856 33.466 -2.610 RESID 215 (K): H 8.486 8.486 8.251 0.235 RESID 216 (G): N 108.763 108.763 106.367 2.396 RESID 216 (G): CA 42.800 42.800 45.646 -2.846 RESID 216 (G): H 8.239 8.239 8.406 -0.167 RESID 217 (A): N 121.000 121.000 120.372 0.628 RESID 217 (A): HA 4.959 4.959 4.464 0.495 RESID 217 (A): CA 47.923 47.923 50.843 -2.920 RESID 217 (A): CB 20.406 20.406 21.717 -1.311 RESID 217 (A): H 7.579 7.579 7.344 0.235 RESID 218 (G): N 106.354 106.354 106.151 0.203 RESID 218 (G): CA 42.433 42.433 43.401 -0.968 RESID 218 (G): H 8.564 8.564 8.536 0.028 RESID 219 (R): N 118.822 118.822 118.181 0.641 RESID 219 (R): HA 5.571 5.571 5.431 0.140 RESID 219 (R): CA 51.556 51.556 54.516 -2.960 RESID 219 (R): CB 32.156 32.156 34.033 -1.877 RESID 219 (R): H 9.130 9.130 8.967 0.163 RESID 220 (V): N 118.600 118.600 120.488 -1.888 RESID 220 (V): CB 31.980 31.980 36.784 -4.804 RESID 220 (V): H 8.255 8.255 8.395 -0.140 RESID 221 (A): N 129.942 129.942 125.201 4.741 RESID 221 (A): HA 5.255 5.255 5.503 -0.248 RESID 221 (A): CA 47.541 47.541 49.960 -2.419 RESID 221 (A): CB 19.670 19.670 22.849 -3.179 RESID 221 (A): H 9.174 9.174 8.907 0.267 RESID 222 (F): N 120.412 120.412 118.932 1.480 RESID 222 (F): HA 5.576 5.576 4.833 0.743 RESID 222 (F): CA 53.756 53.756 56.562 -2.806 RESID 222 (F): CB 40.012 40.012 42.841 -2.829 RESID 222 (F): H 8.593 8.593 8.874 -0.281 RESID 223 (S): N 113.626 113.626 114.795 -1.169 RESID 223 (S): HA 4.571 4.571 4.715 -0.144 RESID 223 (S): CA 54.656 54.656 58.126 -3.470 RESID 223 (S): CB 61.500 61.500 64.311 -2.811 RESID 223 (S): H 10.174 10.174 8.694 1.480 RESID 224 (N): N 116.627 116.627 119.835 -3.208 RESID 224 (N): HA 5.065 5.065 4.951 0.114 RESID 224 (N): CA 49.080 49.080 52.886 -3.806 RESID 224 (N): CB 39.400 39.400 41.391 -1.991 RESID 224 (N): H 7.408 7.408 7.853 -0.445 RESID 226 (Q): N 119.285 119.285 118.520 0.765 RESID 226 (Q): HA 3.963 3.963 4.188 -0.225 RESID 226 (Q): CA 56.956 56.956 58.726 -1.770 RESID 226 (Q): CB 24.619 24.619 28.014 -3.395 RESID 226 (Q): H 8.333 8.333 8.445 -0.112 RESID 227 (S): N 119.603 119.603 114.904 4.699 RESID 227 (S): HA 3.980 3.980 4.134 -0.154 RESID 227 (S): CA 59.900 59.900 60.745 -0.844 RESID 227 (S): H 8.552 8.552 8.150 0.402 RESID 228 (Y): N 119.238 119.238 123.316 -4.078 RESID 228 (Y): HA 3.092 3.092 3.770 -0.678 RESID 228 (Y): CA 57.647 57.647 60.527 -2.880 RESID 228 (Y): CB 35.000 35.000 38.417 -3.417 RESID 228 (Y): H 6.406 6.406 7.492 -1.086 RESID 229 (I): N 117.976 117.976 114.990 2.986 RESID 229 (I): HA 3.305 3.305 3.497 -0.192 RESID 229 (I): CA 59.555 59.555 61.847 -2.292 RESID 229 (I): CB 33.770 33.770 36.940 -3.170 RESID 229 (I): H 8.335 8.335 7.348 0.987 RESID 230 (A): N 125.103 125.103 120.805 4.298 RESID 230 (A): HA 3.843 3.843 4.228 -0.385 RESID 230 (A): CA 51.974 51.974 53.596 -1.621 RESID 230 (A): CB 14.870 14.870 18.356 -3.486 RESID 230 (A): H 7.846 7.846 7.353 0.493 RESID 231 (A): N 121.300 121.300 119.424 1.876 RESID 231 (A): HA 2.892 2.892 3.594 -0.702 RESID 231 (A): CA 51.377 51.377 53.267 -1.890 RESID 231 (A): CB 15.256 15.256 19.222 -3.966 RESID 231 (A): H 7.089 7.089 7.004 0.085 RESID 232 (I): N 110.635 110.635 112.415 -1.780 RESID 232 (I): HA 3.606 3.606 4.330 -0.724 RESID 232 (I): CA 59.771 59.771 60.038 -0.267 RESID 232 (I): CB 34.000 34.000 37.381 -3.381 RESID 232 (I): H 7.622 7.622 7.103 0.519 RESID 233 (S): N 116.296 116.296 115.948 0.348 RESID 233 (S): HA 4.114 4.114 4.238 -0.124 RESID 233 (S): CA 57.670 57.670 59.422 -1.752 RESID 233 (S): CB 59.844 59.844 63.895 -4.051 RESID 233 (S): H 7.870 7.870 7.762 0.108 RESID 234 (A): N 124.630 124.630 123.137 1.493 RESID 234 (A): HA 4.325 4.325 4.438 -0.113 RESID 234 (A): CA 50.156 50.156 51.597 -1.441 RESID 234 (A): CB 15.990 15.990 20.771 -4.782 RESID 234 (A): H 7.149 7.149 7.143 0.006 RESID 235 (R): N 114.759 114.759 119.906 -5.147 RESID 235 (R): HA 3.765 3.765 3.973 -0.208 RESID 235 (R): CA 57.750 57.750 57.922 -0.172 RESID 235 (R): CB 26.700 26.700 30.767 -4.067 RESID 235 (R): H 7.422 7.422 8.506 -1.084 RESID 236 (F): N 117.014 117.014 115.454 1.560 RESID 236 (F): HA 5.663 5.663 5.482 0.181 RESID 236 (F): CA 52.925 52.925 56.672 -3.747 RESID 236 (F): CB 38.604 38.604 41.220 -2.616 RESID 236 (F): H 8.421 8.421 7.604 0.817 RESID 237 (V): N 120.780 120.780 119.488 1.292 RESID 237 (V): HA 4.319 4.319 4.645 -0.326 RESID 237 (V): CA 57.200 57.200 59.842 -2.642 RESID 237 (V): CB 32.790 32.790 33.938 -1.148 RESID 237 (V): H 8.742 8.742 8.173 0.569 RESID 238 (Q): N 126.744 126.744 120.005 6.739 RESID 238 (Q): HA 4.413 4.413 4.930 -0.517 RESID 238 (Q): CA 51.800 51.800 55.546 -3.746 RESID 238 (Q): CB 24.970 24.970 29.919 -4.949 RESID 238 (Q): H 8.605 8.605 8.693 -0.088 RESID 239 (L): N 128.655 128.655 126.644 2.011 RESID 239 (L): HA 4.278 4.278 4.732 -0.454 RESID 239 (L): CA 51.400 51.400 54.966 -3.566 RESID 239 (L): CB 38.950 38.950 43.463 -4.513 RESID 239 (L): H 9.109 9.109 8.646 0.463 RESID 240 (Q): N 123.073 123.073 121.664 1.409 RESID 240 (Q): HA 5.158 5.158 4.883 0.275 RESID 240 (Q): CA 51.336 51.336 54.809 -3.473 RESID 240 (Q): CB 27.440 27.440 32.741 -5.301 RESID 240 (Q): H 7.914 7.914 8.601 -0.687 RESID 241 (H): N 124.563 124.563 119.178 5.385 RESID 241 (H): HA 4.474 4.474 4.672 -0.198 RESID 241 (H): CA 53.544 53.544 55.732 -2.188 RESID 241 (H): CB 29.380 29.380 31.384 -2.004 RESID 241 (H): H 8.410 8.410 8.826 -0.416 RESID 243 (E): HA 4.184 4.184 4.037 0.147 RESID 243 (E): CA 53.556 53.556 58.401 -4.845 RESID 244 (I): N 122.000 122.000 118.236 3.764 RESID 244 (I): CB 34.812 34.812 42.044 -7.232 RESID 244 (I): H 8.175 8.175 7.412 0.763 RESID 245 (D): N 128.457 128.457 125.634 2.823 RESID 245 (D): HA 5.239 5.239 5.250 -0.011 RESID 245 (D): CA 50.399 50.399 53.514 -3.115 RESID 245 (D): CB 38.200 38.200 42.821 -4.621 RESID 245 (D): H 8.367 8.367 8.441 -0.074 RESID 246 (K): N 124.528 124.528 122.668 1.860 RESID 246 (K): HA 4.604 4.604 4.676 -0.072 RESID 246 (K): CA 51.500 51.500 55.129 -3.629 RESID 246 (K): CB 33.700 33.700 36.961 -3.260 RESID 246 (K): H 8.604 8.604 8.240 0.364 RESID 247 (R): N 127.781 127.781 120.511 7.270 RESID 247 (R): HA 4.817 4.817 5.641 -0.824 RESID 247 (R): CA 53.000 53.000 54.390 -1.390 RESID 247 (R): CB 28.125 28.125 33.733 -5.608 RESID 247 (R): H 8.563 8.563 8.447 0.116 RESID 248 (V): N 121.150 121.150 118.286 2.864 RESID 248 (V): HA 4.909 4.909 4.446 0.463 RESID 248 (V): CA 56.105 56.105 60.793 -4.688 RESID 248 (V): CB 30.376 30.376 35.804 -5.428 RESID 248 (V): H 9.122 9.122 8.359 0.763 RESID 249 (E): N 121.810 121.810 124.279 -2.469 RESID 249 (E): HA 5.024 5.024 4.764 0.260 RESID 249 (E): CA 51.188 51.188 54.705 -3.517 RESID 249 (E): CB 29.344 29.344 31.603 -2.259 RESID 249 (E): H 8.178 8.178 8.140 0.038 RESID 250 (V): N 124.485 124.485 120.977 3.508 RESID 250 (V): HA 5.101 5.101 5.262 -0.161 RESID 250 (V): CA 57.286 57.286 59.068 -1.782 RESID 250 (V): CB 30.926 30.926 35.920 -4.994 RESID 250 (V): H 9.034 9.034 8.244 0.790 RESID 251 (K): N 123.500 123.500 118.562 4.938 RESID 251 (K): HA 4.954 4.954 4.821 0.133 RESID 251 (K): CA 50.134 50.134 53.520 -3.386 RESID 251 (K): CB 31.500 31.500 32.446 -0.946 RESID 251 (K): H 8.909 8.909 8.376 0.533 RESID 252 (P): HA 4.559 4.559 4.599 -0.040 RESID 252 (P): CA 61.000 61.000 63.677 -2.677 RESID 252 (P): CB 29.156 29.156 31.769 -2.613 RESID 253 (Y): N 124.363 124.363 127.487 -3.124 RESID 253 (Y): HA 4.433 4.433 4.501 -0.068 RESID 253 (Y): CA 56.244 56.244 57.767 -1.523 RESID 253 (Y): CB 37.156 37.156 39.939 -2.783 RESID 253 (Y): H 8.558 8.558 8.243 0.315 RESID 254 (V): HA 3.956 3.956 4.386 -0.430 RESID 254 (V): CA 58.105 58.105 60.646 -2.541 RESID 254 (V): CB 29.956 29.956 33.520 -3.564 N HA C CA CB H RESID 58 (E): 2.881 ----- ----- ----- ----- 0.230 RESID 59 (R): 1.227 ----- ----- ----- ----- -0.608 RESID 60 (V): 1.242 -0.255 ----- -2.847 -4.317 -0.397 RESID 61 (E): -0.429 -0.141 ----- -2.472 -3.562 -0.124 RESID 62 (R): ----- ----- ----- ----- -1.464 ----- RESID 63 (Y): -0.285 0.449 ----- -4.119 -2.113 0.348 RESID 64 (S): -4.663 ----- ----- ----- ----- 0.221 RESID 65 (R): 5.485 0.190 ----- 0.274 -2.467 0.366 RESID 66 (K): 3.543 0.118 ----- -3.162 ----- 0.924 RESID 67 (V): 6.370 -0.271 ----- -3.230 -3.735 1.105 RESID 68 (F): -0.833 ----- ----- ----- -5.632 -1.141 RESID 69 (V): 4.118 0.676 ----- -3.400 -2.693 -0.614 RESID 70 (G): -4.790 ----- ----- ----- ----- 0.751 RESID 71 (G): 4.521 ----- ----- -3.488 ----- -0.745 RESID 72 (L): ----- -0.519 ----- -2.156 ----- ----- RESID 74 (P): ----- 0.092 ----- -4.303 ----- ----- RESID 75 (D): -2.709 -0.729 ----- -5.719 -5.924 -0.189 RESID 76 (I): -2.457 ----- ----- ----- -0.357 -0.541 RESID 77 (D): 1.051 0.400 ----- -4.502 -3.083 0.281 RESID 78 (E): -1.222 -0.262 ----- -2.388 0.087 -0.241 RESID 79 (D): 3.390 0.056 ----- -2.447 -4.183 0.115 RESID 80 (E): 4.054 0.076 ----- -2.715 -3.003 0.990 RESID 81 (I): 1.469 -0.372 ----- -1.920 -2.966 0.551 RESID 82 (T): 1.492 -0.497 ----- -0.646 -3.213 0.847 RESID 83 (A): -0.289 -0.540 ----- -1.212 -3.448 1.029 RESID 84 (S): -1.353 0.040 ----- -1.911 -3.327 0.158 RESID 85 (F): -2.341 0.050 ----- -1.307 -0.507 -0.118 RESID 86 (R): -0.107 ----- ----- ----- -3.720 -0.245 RESID 87 (R): 0.176 0.008 ----- -3.666 -3.600 -0.225 RESID 88 (F): 0.113 -0.208 ----- -1.145 -3.476 0.178 RESID 89 (G): 2.913 ----- ----- -2.609 ----- 0.172 RESID 90 (P): ----- -0.267 ----- -2.646 -3.397 ----- RESID 91 (L): 5.704 0.174 ----- -1.758 -4.421 0.120 RESID 92 (I): 3.754 -0.418 ----- -2.898 -2.562 -0.711 RESID 93 (V): 3.080 ----- ----- ----- -4.662 0.146 RESID 94 (D): 1.217 ----- ----- ----- -0.740 0.337 RESID 95 (W): -0.850 ----- ----- ----- ----- 0.041 RESID 98 (K): 1.154 -0.298 ----- 0.703 ----- 0.337 RESID 99 (A): ----- -0.416 ----- -0.514 -5.247 ----- RESID 100 (E): -2.633 -0.057 ----- -2.720 ----- -0.277 RESID 104 (Y): 3.700 ----- ----- ----- ----- 1.203 RESID 105 (F): 2.119 0.817 ----- -7.420 -0.309 -0.692 RESID 108 (K): 3.442 ----- ----- ----- ----- 0.477 RESID 110 (Y): -4.409 0.707 ----- -4.430 ----- 0.534 RESID 111 (A): -6.566 0.199 ----- -4.154 -3.068 0.352 RESID 112 (F): -0.729 -0.055 ----- -4.202 -3.321 0.937 RESID 113 (L): -2.161 -0.525 ----- -5.625 -4.788 0.538 RESID 114 (L): 2.033 ----- ----- ----- -7.077 -0.101 RESID 115 (F): 5.000 0.250 ----- -0.889 -3.933 1.216 RESID 116 (Q): 3.090 -0.404 ----- -1.174 -3.163 -0.681 RESID 117 (D): -3.790 0.473 ----- -5.649 0.968 0.563 RESID 118 (E): 10.281 -0.516 ----- -0.717 ----- 0.280 RESID 119 (S): 4.485 ----- ----- ----- -3.252 0.898 RESID 120 (S): 1.798 -0.244 ----- -1.767 -2.149 -0.299 RESID 121 (V): 2.601 0.682 ----- -5.897 -2.592 -0.410 RESID 122 (Q): -4.077 -0.193 ----- -3.325 -2.679 -0.493 RESID 123 (A): -0.595 -0.020 ----- -2.586 -3.720 -0.263 RESID 124 (L): 6.540 -0.409 ----- -2.022 -3.458 0.494 RESID 125 (I): 5.373 -0.486 ----- 0.719 -3.937 0.979 RESID 126 (D): -1.085 -0.251 ----- -1.519 -4.701 0.600 RESID 127 (A): -0.028 -0.026 ----- -3.328 -2.387 -0.165 RESID 128 (C): 0.589 -0.437 ----- 1.633 -4.717 -0.100 RESID 129 (I): -0.603 0.114 ----- -4.791 -2.222 0.665 RESID 130 (E): 0.008 0.824 ----- -4.096 -4.198 0.022 RESID 131 (E): 2.235 -0.096 ----- -2.035 -2.872 0.441 RESID 132 (D): ----- -0.120 ----- -4.038 -3.073 ----- RESID 133 (G): -9.246 ----- ----- -2.985 ----- 0.083 RESID 134 (K): 5.895 -0.142 ----- -2.909 ----- 0.472 RESID 135 (L): 3.295 0.310 ----- -3.260 -5.478 0.383 RESID 136 (Y): 1.046 0.166 ----- -3.325 -2.796 0.632 RESID 137 (L): 2.485 ----- ----- ----- -2.443 0.310 RESID 138 (C): -1.300 0.538 ----- -2.753 -1.838 -0.070 RESID 139 (V): -5.232 0.156 ----- -4.727 ----- 0.311 RESID 140 (S): -4.725 0.745 ----- -2.842 -1.010 -0.250 RESID 141 (S): 2.896 ----- ----- ----- ----- 1.208 RESID 142 (P): ----- -0.170 ----- -1.925 ----- ----- RESID 143 (T): -9.581 -0.002 ----- -4.610 -2.948 -0.677 RESID 144 (I): 6.539 -0.122 ----- -2.448 -4.003 -0.083 RESID 145 (K): 3.434 0.219 ----- -5.016 -1.733 0.047 RESID 146 (D): 0.007 -0.443 ----- -3.264 -5.349 0.633 RESID 147 (K): -1.295 ----- ----- ----- ----- 0.031 RESID 148 (P): ----- ----- ----- ----- -3.555 ----- RESID 149 (V): -1.488 0.997 ----- -6.737 -2.561 0.264 RESID 150 (Q): -2.491 ----- ----- ----- -2.390 0.214 RESID 151 (I): 2.030 ----- ----- ----- -2.458 1.012 RESID 152 (R): 0.018 0.546 ----- -4.266 ----- 0.769 RESID 153 (P): ----- 0.497 ----- -3.773 -2.651 ----- RESID 154 (W): 2.769 0.356 ----- -4.187 ----- 2.490 RESID 155 (N): 8.649 -0.132 ----- -2.482 -5.219 0.783 RESID 156 (L): 2.552 -0.245 ----- -1.355 -2.105 -0.186 RESID 157 (S): -2.930 -0.193 ----- -1.653 -3.941 0.696 RESID 158 (D): 3.287 0.078 ----- -1.865 -5.847 0.277 RESID 159 (S): -2.071 -0.246 ----- -1.181 -4.603 -0.813 RESID 160 (D): -0.098 0.417 ----- -2.077 -0.338 -0.431 RESID 161 (F): 2.434 ----- ----- ----- -4.884 0.194 RESID 162 (V): 5.226 -0.678 ----- -1.824 -6.521 0.728 RESID 163 (M): 0.910 -0.603 ----- -2.176 -1.783 -1.227 RESID 164 (D): -2.247 ----- ----- ----- -3.541 0.135 RESID 166 (S): 0.764 -0.276 ----- -1.928 ----- 0.126 RESID 167 (Q): -2.179 ----- ----- ----- -2.043 -0.798 RESID 168 (P): ----- 0.041 ----- -4.792 -2.947 ----- RESID 169 (L): 1.033 -0.819 ----- -2.623 -8.066 0.085 RESID 170 (D): 0.077 0.021 ----- -5.680 -3.345 -0.144 RESID 171 (P): ----- -0.161 ----- -2.424 ----- ----- RESID 172 (R): 0.828 0.026 ----- -2.843 -3.129 -0.081 RESID 173 (K): -2.182 -0.468 ----- -2.688 -2.922 0.115 RESID 174 (T): 0.271 0.309 ----- -3.265 -5.409 -0.163 RESID 175 (I): -4.731 0.408 ----- -2.731 -5.825 0.319 RESID 176 (F): -4.376 0.263 ----- -0.625 -3.090 0.891 RESID 177 (V): -0.988 ----- ----- ----- -4.551 -0.532 RESID 178 (G): 0.421 ----- ----- -1.481 ----- 0.845 RESID 179 (G): 5.148 ----- ----- -2.209 ----- -0.338 RESID 180 (V): 2.811 -0.951 ----- -1.921 -2.031 -0.752 RESID 184 (L): 6.062 -0.579 ----- -1.709 -2.870 -0.442 RESID 185 (R): 3.464 0.408 ----- -3.395 ----- 0.715 RESID 186 (A): -4.100 -0.410 ----- -1.212 -4.286 -0.215 RESID 187 (V): -2.491 0.191 ----- -5.517 -3.673 0.990 RESID 188 (E): 1.712 -0.256 ----- -3.378 ----- -1.449 RESID 189 (L): -1.579 -0.263 ----- -2.766 -4.100 -0.250 RESID 190 (A): -3.085 -0.370 ----- -2.366 -3.237 0.820 RESID 191 (M): -1.611 -0.313 ----- -1.717 -3.134 0.322 RESID 192 (I): 0.607 -0.265 ----- -2.982 -1.846 0.624 RESID 193 (M): -1.369 -0.162 ----- -2.534 -3.055 0.132 RESID 194 (D): 3.390 -0.347 ----- -1.179 -1.253 1.213 RESID 195 (R): -0.611 -0.383 ----- -1.673 -3.788 0.280 RESID 196 (L): -1.857 -0.309 ----- -1.741 -2.645 -0.867 RESID 197 (Y): -1.694 0.264 ----- -3.236 -1.503 0.601 RESID 198 (G): 3.549 ----- ----- -3.990 ----- 0.010 RESID 199 (G): -6.585 ----- ----- -1.135 ----- -0.645 RESID 200 (V): 2.964 -0.268 ----- -0.665 ----- 0.392 RESID 201 (C): -4.113 0.437 ----- -4.186 -3.127 0.785 RESID 202 (Y): 5.399 0.351 ----- -2.844 -1.883 0.198 RESID 203 (A): 3.608 ----- ----- ----- -1.635 0.007 RESID 204 (G): 1.409 ----- ----- -4.363 ----- 0.546 RESID 205 (I): 3.187 -0.646 ----- -4.597 -1.872 0.365 RESID 206 (D): 2.282 ----- ----- ----- -4.243 0.290 RESID 207 (T): -1.561 ----- ----- ----- -3.082 0.516 RESID 208 (D): 0.965 ----- ----- ----- -5.573 0.057 RESID 209 (P): ----- -0.014 ----- -2.897 ----- ----- RESID 210 (E): 2.347 0.048 ----- -2.009 -1.486 -0.375 RESID 211 (L): -0.722 0.032 ----- -3.034 ----- 2.512 RESID 212 (K): 5.611 0.205 ----- -3.936 ----- 0.363 RESID 213 (Y): 5.057 ----- ----- ----- ----- -0.042 RESID 214 (P): ----- -0.125 ----- -1.312 ----- ----- RESID 215 (K): -0.608 0.251 ----- -2.028 -2.610 0.235 RESID 216 (G): 2.396 ----- ----- -2.846 ----- -0.167 RESID 217 (A): 0.628 0.495 ----- -2.920 -1.311 0.235 RESID 218 (G): 0.203 ----- ----- -0.968 ----- 0.028 RESID 219 (R): 0.641 0.140 ----- -2.960 -1.877 0.163 RESID 220 (V): -1.888 ----- ----- ----- -4.804 -0.140 RESID 221 (A): 4.741 -0.248 ----- -2.419 -3.179 0.267 RESID 222 (F): 1.480 0.743 ----- -2.806 -2.829 -0.281 RESID 223 (S): -1.169 -0.144 ----- -3.470 -2.811 1.480 RESID 224 (N): -3.208 0.114 ----- -3.806 -1.991 -0.445 RESID 226 (Q): 0.765 -0.225 ----- -1.770 -3.395 -0.112 RESID 227 (S): 4.699 -0.154 ----- -0.844 ----- 0.402 RESID 228 (Y): -4.078 -0.678 ----- -2.880 -3.417 -1.086 RESID 229 (I): 2.986 -0.192 ----- -2.292 -3.170 0.987 RESID 230 (A): 4.298 -0.385 ----- -1.621 -3.486 0.493 RESID 231 (A): 1.876 -0.702 ----- -1.890 -3.966 0.085 RESID 232 (I): -1.780 -0.724 ----- -0.267 -3.381 0.519 RESID 233 (S): 0.348 -0.124 ----- -1.752 -4.051 0.108 RESID 234 (A): 1.493 -0.113 ----- -1.441 -4.782 0.006 RESID 235 (R): -5.147 -0.208 ----- -0.172 -4.067 -1.084 RESID 236 (F): 1.560 0.181 ----- -3.747 -2.616 0.817 RESID 237 (V): 1.292 -0.326 ----- -2.642 -1.148 0.569 RESID 238 (Q): 6.739 -0.517 ----- -3.746 -4.949 -0.088 RESID 239 (L): 2.011 -0.454 ----- -3.566 -4.513 0.463 RESID 240 (Q): 1.409 0.275 ----- -3.473 -5.301 -0.687 RESID 241 (H): 5.385 -0.198 ----- -2.188 -2.004 -0.416 RESID 243 (E): ----- 0.147 ----- -4.845 ----- ----- RESID 244 (I): 3.764 ----- ----- ----- -7.232 0.763 RESID 245 (D): 2.823 -0.011 ----- -3.115 -4.621 -0.074 RESID 246 (K): 1.860 -0.072 ----- -3.629 -3.260 0.364 RESID 247 (R): 7.270 -0.824 ----- -1.390 -5.608 0.116 RESID 248 (V): 2.864 0.463 ----- -4.688 -5.428 0.763 RESID 249 (E): -2.469 0.260 ----- -3.517 -2.259 0.038 RESID 250 (V): 3.508 -0.161 ----- -1.782 -4.994 0.790 RESID 251 (K): 4.938 0.133 ----- -3.386 -0.946 0.533 RESID 252 (P): ----- -0.040 ----- -2.677 -2.613 ----- RESID 253 (Y): -3.124 -0.068 ----- -1.523 -2.783 0.315 RESID 254 (V): ----- -0.430 ----- -2.541 -3.564 ----- DATA CS_STAT_INFO N RMS: 3.454 ppm Count: 166 Average Difference: -0.841 +/- 3.360 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 160 Average Difference: 0.039 +/- 0.392 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: 3.090 ppm Count: 150 Average Difference: 2.727 +/- 1.458 ppm DATA CS_STAT_INFO CB RMS: 3.623 ppm Count: 140 Average Difference: 3.301 +/- 1.497 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 166 Average Difference: -0.187 +/- 0.605 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.468 35.468 40.672 -5.204 RESID 58 (E): N 120.363 120.363 118.661 1.702 RESID 58 (E): H 8.395 8.395 7.901 0.494 RESID 59 (R): N 122.663 122.663 122.298 0.365 RESID 59 (R): H 8.325 8.325 8.273 0.052 RESID 60 (V): N 123.499 123.499 122.581 0.918 RESID 60 (V): HA 4.104 4.104 4.284 -0.180 RESID 60 (V): CA 58.633 58.633 61.661 -3.029 RESID 60 (V): CB 29.469 29.469 34.964 -5.495 RESID 60 (V): H 8.178 8.178 8.360 -0.182 RESID 61 (E): N 125.053 125.053 125.674 -0.621 RESID 61 (E): HA 4.227 4.227 4.406 -0.179 RESID 61 (E): CA 53.560 53.560 54.912 -1.352 RESID 61 (E): CB 27.328 27.328 32.296 -4.968 RESID 61 (E): H 8.409 8.409 8.491 -0.082 RESID 62 (R): CB 30.083 30.083 30.826 -0.743 RESID 63 (Y): N 119.617 119.617 119.348 0.269 RESID 63 (Y): HA 5.614 5.614 5.064 0.550 RESID 63 (Y): CA 53.400 53.400 56.764 -3.364 RESID 63 (Y): CB 39.590 39.590 42.545 -2.955 RESID 63 (Y): H 8.834 8.834 8.661 0.173 RESID 64 (S): N 111.147 111.147 115.954 -4.807 RESID 64 (S): H 8.671 8.671 8.204 0.467 RESID 65 (R): N 126.377 126.377 121.185 5.192 RESID 65 (R): HA 4.164 4.164 4.450 -0.286 RESID 65 (R): CA 56.006 56.006 57.003 -0.997 RESID 65 (R): CB 27.010 27.010 30.149 -3.139 RESID 65 (R): H 8.962 8.962 8.691 0.271 RESID 66 (K): N 120.363 120.363 117.815 2.548 RESID 66 (K): HA 5.252 5.252 5.451 -0.199 RESID 66 (K): CA 51.494 51.494 55.087 -3.593 RESID 66 (K): H 8.277 8.277 7.574 0.703 RESID 67 (V): N 127.169 127.169 120.944 6.225 RESID 67 (V): HA 4.381 4.381 4.520 -0.139 RESID 67 (V): CA 57.844 57.844 61.075 -3.231 RESID 67 (V): CB 32.834 32.834 36.184 -3.350 RESID 67 (V): H 9.393 9.393 8.421 0.972 RESID 68 (F): N 127.439 127.439 127.669 -0.230 RESID 68 (F): CB 37.094 37.094 42.233 -5.139 RESID 68 (F): H 7.479 7.479 8.451 -0.972 RESID 69 (V): N 126.365 126.365 121.580 4.785 RESID 69 (V): HA 5.053 5.053 4.686 0.367 RESID 69 (V): CA 56.056 56.056 59.070 -3.014 RESID 69 (V): CB 30.388 30.388 34.822 -4.434 RESID 69 (V): H 7.950 7.950 8.702 -0.752 RESID 70 (G): N 109.507 109.507 111.981 -2.474 RESID 70 (G): H 8.748 8.748 8.494 0.254 RESID 71 (G): N 110.130 110.130 108.912 1.218 RESID 71 (G): CA 42.756 42.756 45.246 -2.490 RESID 71 (G): H 7.877 7.877 8.518 -0.641 RESID 72 (L): HA 3.982 3.982 4.839 -0.857 RESID 72 (L): CA 50.088 50.088 52.209 -2.120 RESID 74 (P): HA 4.334 4.334 4.223 0.111 RESID 74 (P): CA 60.614 60.614 63.875 -3.261 RESID 75 (D): N 114.536 114.536 118.166 -3.630 RESID 75 (D): HA 3.994 3.994 4.612 -0.618 RESID 75 (D): CA 48.860 48.860 55.666 -6.806 RESID 75 (D): CB 35.751 35.751 40.917 -5.166 RESID 75 (D): H 8.300 8.300 8.665 -0.365 RESID 76 (I): N 118.839 118.839 114.683 4.156 RESID 76 (I): CB 38.025 38.025 40.561 -2.536 RESID 76 (I): H 6.946 6.946 7.305 -0.359 RESID 77 (D): N 124.806 124.806 117.497 7.309 RESID 77 (D): HA 4.970 4.970 4.954 0.016 RESID 77 (D): CA 48.440 48.440 52.782 -4.342 RESID 77 (D): CB 39.635 39.635 42.898 -3.263 RESID 77 (D): H 8.119 8.119 8.278 -0.159 RESID 78 (E): N 117.942 117.942 119.191 -1.249 RESID 78 (E): HA 3.865 3.865 4.054 -0.189 RESID 78 (E): CA 57.450 57.450 59.807 -2.357 RESID 78 (E): CB 29.787 29.787 29.482 0.305 RESID 78 (E): H 8.607 8.607 9.060 -0.453 RESID 79 (D): N 122.190 122.190 119.493 2.697 RESID 79 (D): HA 4.441 4.441 4.421 0.020 RESID 79 (D): CA 54.640 54.640 57.445 -2.805 RESID 79 (D): CB 36.730 36.730 41.092 -4.362 RESID 79 (D): H 8.580 8.580 8.673 -0.093 RESID 80 (E): N 123.463 123.463 119.464 3.999 RESID 80 (E): HA 4.251 4.251 4.200 0.051 RESID 80 (E): CA 55.610 55.610 58.765 -3.155 RESID 80 (E): CB 26.515 26.515 29.750 -3.235 RESID 80 (E): H 8.601 8.601 8.068 0.533 RESID 81 (I): N 122.290 122.290 114.972 7.318 RESID 81 (I): HA 3.592 3.592 4.029 -0.437 RESID 81 (I): CA 63.689 63.689 62.977 0.712 RESID 81 (I): CB 35.100 35.100 37.232 -2.132 RESID 81 (I): H 8.857 8.857 7.426 1.431 RESID 82 (T): N 116.051 116.051 117.437 -1.386 RESID 82 (T): HA 3.669 3.669 4.079 -0.410 RESID 82 (T): CA 65.000 65.000 66.884 -1.884 RESID 82 (T): CB 65.353 65.353 68.480 -3.127 RESID 82 (T): H 8.528 8.528 8.008 0.520 RESID 83 (A): N 121.471 121.471 122.841 -1.370 RESID 83 (A): HA 4.019 4.019 4.248 -0.229 RESID 83 (A): CA 51.995 51.995 54.343 -2.348 RESID 83 (A): CB 15.133 15.133 18.120 -2.987 RESID 83 (A): H 8.349 8.349 7.502 0.847 RESID 84 (S): N 113.400 113.400 113.766 -0.366 RESID 84 (S): HA 4.223 4.223 4.212 0.011 RESID 84 (S): CA 58.724 58.724 61.127 -2.402 RESID 84 (S): CB 60.389 60.389 63.116 -2.727 RESID 84 (S): H 7.833 7.833 7.495 0.338 RESID 85 (F): N 114.599 114.599 118.248 -3.649 RESID 85 (F): HA 4.963 4.963 5.051 -0.088 RESID 85 (F): CA 55.880 55.880 58.021 -2.141 RESID 85 (F): CB 38.832 38.832 39.769 -0.937 RESID 85 (F): H 7.496 7.496 7.552 -0.056 RESID 86 (R): N 121.909 121.909 121.621 0.288 RESID 86 (R): CB 25.880 25.880 30.131 -4.251 RESID 86 (R): H 8.271 8.271 8.108 0.163 RESID 87 (R): N 117.880 117.880 118.039 -0.159 RESID 87 (R): HA 4.050 4.050 4.062 -0.012 RESID 87 (R): CA 54.220 54.220 58.101 -3.881 RESID 87 (R): CB 25.306 25.306 28.928 -3.622 RESID 87 (R): H 7.910 7.910 8.402 -0.492 RESID 88 (F): N 118.900 118.900 117.571 1.329 RESID 88 (F): HA 4.562 4.562 4.807 -0.245 RESID 88 (F): CA 55.800 55.800 57.831 -2.031 RESID 88 (F): CB 35.200 35.200 40.065 -4.865 RESID 88 (F): H 7.683 7.683 7.709 -0.026 RESID 89 (G): N 110.827 110.827 105.993 4.834 RESID 89 (G): CA 41.556 41.556 44.653 -3.097 RESID 89 (G): H 7.753 7.753 7.667 0.086 RESID 90 (P): HA 4.343 4.343 4.570 -0.227 RESID 90 (P): CA 60.550 60.550 63.089 -2.539 RESID 90 (P): CB 29.152 29.152 32.283 -3.131 RESID 91 (L): N 121.283 121.283 116.762 4.521 RESID 91 (L): HA 5.067 5.067 4.735 0.332 RESID 91 (L): CA 52.156 52.156 53.334 -1.177 RESID 91 (L): CB 40.629 40.629 44.296 -3.667 RESID 91 (L): H 8.126 8.126 8.066 0.060 RESID 92 (I): N 116.247 116.247 112.505 3.742 RESID 92 (I): HA 4.364 4.364 4.514 -0.150 RESID 92 (I): CA 56.826 56.826 59.771 -2.945 RESID 92 (I): CB 38.677 38.677 40.895 -2.218 RESID 92 (I): H 7.710 7.710 8.504 -0.794 RESID 93 (V): N 123.750 123.750 119.745 4.005 RESID 93 (V): CB 30.370 30.370 35.001 -4.631 RESID 93 (V): H 8.546 8.546 8.160 0.386 RESID 94 (D): N 125.735 125.735 123.878 1.857 RESID 94 (D): CB 43.406 43.406 44.919 -1.513 RESID 94 (D): H 9.225 9.225 8.898 0.327 RESID 95 (W): N 117.467 117.467 119.058 -1.591 RESID 95 (W): H 7.707 7.707 7.800 -0.093 RESID 98 (K): N 123.557 123.557 122.335 1.222 RESID 98 (K): HA 3.705 3.705 3.973 -0.268 RESID 98 (K): CA 57.056 57.056 56.887 0.169 RESID 98 (K): H 7.822 7.822 7.480 0.342 RESID 99 (A): HA 4.117 4.117 4.552 -0.435 RESID 99 (A): CA 50.970 50.970 51.404 -0.434 RESID 99 (A): CB 15.188 15.188 21.114 -5.926 RESID 100 (E): N 116.700 116.700 118.774 -2.074 RESID 100 (E): HA 4.198 4.198 4.464 -0.266 RESID 100 (E): CA 54.314 54.314 56.383 -2.069 RESID 100 (E): H 8.119 8.119 8.629 -0.510 RESID 104 (Y): N 122.500 122.500 119.613 2.887 RESID 104 (Y): H 8.486 8.486 8.249 0.237 RESID 105 (F): N 118.022 118.022 121.409 -3.387 RESID 105 (F): HA 5.030 5.030 5.048 -0.018 RESID 105 (F): CA 50.300 50.300 55.477 -5.177 RESID 105 (F): CB 37.016 37.016 42.499 -5.483 RESID 105 (F): H 7.588 7.588 8.932 -1.344 RESID 108 (K): N 117.363 117.363 115.319 2.044 RESID 108 (K): H 8.111 8.111 7.650 0.461 RESID 110 (Y): N 115.171 115.171 117.083 -1.912 RESID 110 (Y): HA 5.311 5.311 5.101 0.210 RESID 110 (Y): CA 51.644 51.644 55.689 -4.045 RESID 110 (Y): H 7.051 7.051 7.059 -0.008 RESID 111 (A): N 118.700 118.700 121.794 -3.094 RESID 111 (A): HA 4.326 4.326 4.225 0.101 RESID 111 (A): CA 47.220 47.220 50.943 -3.723 RESID 111 (A): CB 19.236 19.236 22.523 -3.287 RESID 111 (A): H 8.436 8.436 8.938 -0.502 RESID 112 (F): N 114.117 114.117 115.058 -0.941 RESID 112 (F): HA 5.427 5.427 5.415 0.012 RESID 112 (F): CA 52.500 52.500 56.879 -4.379 RESID 112 (F): CB 38.500 38.500 42.186 -3.686 RESID 112 (F): H 9.209 9.209 8.525 0.684 RESID 113 (L): N 120.873 120.873 122.858 -1.985 RESID 113 (L): HA 4.370 4.370 4.927 -0.557 RESID 113 (L): CA 49.200 49.200 54.410 -5.210 RESID 113 (L): CB 38.310 38.310 43.995 -5.685 RESID 113 (L): H 9.245 9.245 9.048 0.197 RESID 114 (L): N 124.400 124.400 122.020 2.380 RESID 114 (L): CB 37.230 37.230 44.342 -7.112 RESID 114 (L): H 8.883 8.883 8.884 -0.001 RESID 115 (F): N 124.600 124.600 120.359 4.241 RESID 115 (F): HA 5.162 5.162 5.026 0.136 RESID 115 (F): CA 56.500 56.500 57.282 -0.782 RESID 115 (F): CB 36.456 36.456 43.129 -6.673 RESID 115 (F): H 8.607 8.607 8.966 -0.359 RESID 116 (Q): N 121.736 121.736 118.340 3.396 RESID 116 (Q): HA 3.997 3.997 4.515 -0.518 RESID 116 (Q): CA 55.601 55.601 56.796 -1.195 RESID 116 (Q): CB 26.912 26.912 30.563 -3.651 RESID 116 (Q): H 8.183 8.183 9.153 -0.970 RESID 117 (D): N 117.409 117.409 119.055 -1.646 RESID 117 (D): HA 5.042 5.042 4.870 0.172 RESID 117 (D): CA 49.600 49.600 53.284 -3.684 RESID 117 (D): CB 41.779 41.779 43.460 -1.681 RESID 117 (D): H 8.982 8.982 7.732 1.250 RESID 118 (E): N 125.844 125.844 120.701 5.143 RESID 118 (E): HA 3.825 3.825 4.196 -0.371 RESID 118 (E): CA 57.140 57.140 57.926 -0.786 RESID 118 (E): H 9.323 9.323 8.870 0.453 RESID 119 (S): N 115.927 115.927 114.817 1.110 RESID 119 (S): CB 60.690 60.690 63.065 -2.375 RESID 119 (S): H 8.950 8.950 8.421 0.529 RESID 120 (S): N 119.663 119.663 117.666 1.997 RESID 120 (S): HA 4.149 4.149 4.493 -0.344 RESID 120 (S): CA 58.700 58.700 61.258 -2.558 RESID 120 (S): CB 60.644 60.644 63.809 -3.165 RESID 120 (S): H 7.714 7.714 7.448 0.266 RESID 121 (V): N 120.000 120.000 117.436 2.564 RESID 121 (V): HA 4.155 4.155 3.446 0.709 RESID 121 (V): CA 58.606 58.606 64.700 -6.094 RESID 121 (V): CB 27.800 27.800 30.812 -3.012 RESID 121 (V): H 7.434 7.434 7.199 0.235 RESID 122 (Q): N 117.037 117.037 120.175 -3.138 RESID 122 (Q): HA 3.693 3.693 4.111 -0.418 RESID 122 (Q): CA 55.360 55.360 58.100 -2.740 RESID 122 (Q): CB 25.100 25.100 28.195 -3.095 RESID 122 (Q): H 7.202 7.202 7.667 -0.465 RESID 123 (A): N 120.136 120.136 121.522 -1.386 RESID 123 (A): HA 4.127 4.127 4.154 -0.027 RESID 123 (A): CA 51.920 51.920 54.707 -2.787 RESID 123 (A): CB 15.072 15.072 18.670 -3.598 RESID 123 (A): H 7.235 7.235 7.485 -0.250 RESID 124 (L): N 120.600 120.600 114.287 6.313 RESID 124 (L): HA 2.672 2.672 2.615 0.057 RESID 124 (L): CA 54.105 54.105 56.583 -2.478 RESID 124 (L): CB 37.712 37.712 41.254 -3.542 RESID 124 (L): H 7.532 7.532 7.173 0.359 RESID 125 (I): N 120.369 120.369 115.751 4.618 RESID 125 (I): HA 3.446 3.446 3.958 -0.512 RESID 125 (I): CA 62.644 62.644 62.359 0.285 RESID 125 (I): CB 34.600 34.600 38.541 -3.941 RESID 125 (I): H 8.089 8.089 7.190 0.899 RESID 126 (D): N 118.733 118.733 120.446 -1.713 RESID 126 (D): HA 4.359 4.359 4.596 -0.237 RESID 126 (D): CA 53.444 53.444 55.310 -1.866 RESID 126 (D): CB 37.500 37.500 41.730 -4.230 RESID 126 (D): H 8.172 8.172 7.609 0.563 RESID 127 (A): N 120.815 120.815 122.026 -1.211 RESID 127 (A): HA 4.473 4.473 4.564 -0.091 RESID 127 (A): CA 49.200 49.200 51.708 -2.508 RESID 127 (A): CB 17.602 17.602 18.678 -1.076 RESID 127 (A): H 7.514 7.514 7.654 -0.140 RESID 128 (C): N 116.900 116.900 117.538 -0.638 RESID 128 (C): HA 4.559 4.559 4.760 -0.201 RESID 128 (C): CA 58.550 58.550 56.632 1.918 RESID 128 (C): CB 26.751 26.751 30.312 -3.561 RESID 128 (C): H 7.384 7.384 7.299 0.085 RESID 129 (I): N 121.600 121.600 120.613 0.987 RESID 129 (I): HA 4.309 4.309 4.360 -0.051 RESID 129 (I): CA 57.200 57.200 60.729 -3.529 RESID 129 (I): CB 36.637 36.637 39.523 -2.886 RESID 129 (I): H 9.127 9.127 8.772 0.355 RESID 130 (E): N 127.148 127.148 124.184 2.964 RESID 130 (E): HA 5.464 5.464 4.944 0.520 RESID 130 (E): CA 51.462 51.462 54.709 -3.247 RESID 130 (E): CB 28.314 28.314 32.711 -4.396 RESID 130 (E): H 8.508 8.508 8.575 -0.067 RESID 131 (E): N 127.311 127.311 125.494 1.817 RESID 131 (E): HA 4.571 4.571 4.771 -0.200 RESID 131 (E): CA 52.800 52.800 55.601 -2.801 RESID 131 (E): CB 29.552 29.552 29.814 -0.262 RESID 131 (E): H 9.245 9.245 8.873 0.372 RESID 132 (D): HA 4.324 4.324 4.336 -0.012 RESID 132 (D): CA 52.216 52.216 55.410 -3.194 RESID 132 (D): CB 36.975 36.975 39.945 -2.970 RESID 133 (G): N 104.248 104.248 103.999 0.249 RESID 133 (G): CA 42.443 42.443 45.152 -2.709 RESID 133 (G): H 8.909 8.909 8.073 0.836 RESID 134 (K): N 122.392 122.392 118.910 3.482 RESID 134 (K): HA 4.450 4.450 4.722 -0.272 RESID 134 (K): CA 51.844 51.844 54.419 -2.575 RESID 134 (K): H 7.931 7.931 7.360 0.571 RESID 135 (L): N 121.990 121.990 118.391 3.599 RESID 135 (L): HA 5.127 5.127 5.069 0.058 RESID 135 (L): CA 50.294 50.294 52.860 -2.566 RESID 135 (L): CB 40.538 40.538 44.040 -3.502 RESID 135 (L): H 8.178 8.178 7.929 0.249 RESID 136 (Y): N 117.324 117.324 118.691 -1.367 RESID 136 (Y): HA 5.830 5.830 5.280 0.550 RESID 136 (Y): CA 53.600 53.600 56.647 -3.047 RESID 136 (Y): CB 40.320 40.320 42.883 -2.563 RESID 136 (Y): H 9.047 9.047 8.866 0.181 RESID 137 (L): N 122.045 122.045 122.331 -0.286 RESID 137 (L): CB 43.737 43.737 46.511 -2.774 RESID 137 (L): H 8.794 8.794 9.243 -0.449 RESID 138 (C): N 121.348 121.348 122.182 -0.834 RESID 138 (C): HA 5.147 5.147 4.990 0.157 RESID 138 (C): CA 56.522 56.522 57.938 -1.416 RESID 138 (C): CB 25.346 25.346 27.678 -2.332 RESID 138 (C): H 8.407 8.407 8.877 -0.470 RESID 139 (V): N 117.725 117.725 119.486 -1.761 RESID 139 (V): HA 4.510 4.510 4.495 0.015 RESID 139 (V): CA 56.660 56.660 60.672 -4.012 RESID 139 (V): H 8.569 8.569 7.759 0.810 RESID 140 (S): N 115.876 115.876 116.476 -0.600 RESID 140 (S): HA 5.462 5.462 4.687 0.775 RESID 140 (S): CA 54.160 54.160 57.551 -3.391 RESID 140 (S): CB 63.074 63.074 63.723 -0.649 RESID 140 (S): H 8.381 8.381 8.504 -0.123 RESID 141 (S): N 122.830 122.830 119.759 3.071 RESID 141 (S): H 9.421 9.421 8.155 1.266 RESID 142 (P): HA 4.274 4.274 4.244 0.030 RESID 142 (P): CA 62.400 62.400 66.044 -3.644 RESID 143 (T): N 103.085 103.085 111.331 -8.246 RESID 143 (T): HA 4.402 4.402 4.311 0.091 RESID 143 (T): CA 58.600 58.600 64.514 -5.914 RESID 143 (T): CB 67.656 67.656 68.753 -1.097 RESID 143 (T): H 7.621 7.621 7.791 -0.170 RESID 144 (I): N 125.180 125.180 120.975 4.205 RESID 144 (I): HA 4.304 4.304 4.107 0.197 RESID 144 (I): CA 57.040 57.040 61.326 -4.286 RESID 144 (I): CB 36.000 36.000 38.160 -2.160 RESID 144 (I): H 7.588 7.588 7.550 0.038 RESID 145 (K): N 125.600 125.600 120.470 5.130 RESID 145 (K): HA 4.526 4.526 3.962 0.564 RESID 145 (K): CA 51.000 51.000 57.639 -6.639 RESID 145 (K): CB 29.939 29.939 29.635 0.304 RESID 145 (K): H 8.381 8.381 8.376 0.005 RESID 146 (D): N 123.190 123.190 111.327 11.863 RESID 146 (D): HA 3.844 3.844 4.303 -0.459 RESID 146 (D): CA 52.156 52.156 55.455 -3.299 RESID 146 (D): CB 36.184 36.184 39.704 -3.520 RESID 146 (D): H 8.848 8.848 8.457 0.391 RESID 147 (K): N 122.837 122.837 120.083 2.754 RESID 147 (K): H 8.767 8.767 7.883 0.884 RESID 148 (P): CB 28.212 28.212 32.523 -4.311 RESID 149 (V): N 124.051 124.051 112.709 11.342 RESID 149 (V): HA 5.130 5.130 4.685 0.445 RESID 149 (V): CA 56.522 56.522 59.581 -3.059 RESID 149 (V): CB 29.926 29.926 35.247 -5.321 RESID 149 (V): H 9.184 9.184 8.748 0.436 RESID 150 (Q): N 124.542 124.542 123.389 1.153 RESID 150 (Q): CB 26.000 26.000 31.937 -5.937 RESID 150 (Q): H 8.712 8.712 8.731 -0.019 RESID 151 (I): N 128.463 128.463 122.877 5.586 RESID 151 (I): CB 34.800 34.800 41.567 -6.767 RESID 151 (I): H 8.605 8.605 7.884 0.721 RESID 152 (R): N 125.470 125.470 123.529 1.941 RESID 152 (R): HA 5.306 5.306 4.776 0.530 RESID 152 (R): CA 49.760 49.760 53.772 -4.012 RESID 152 (R): H 9.426 9.426 8.807 0.619 RESID 153 (P): HA 5.169 5.169 4.299 0.870 RESID 153 (P): CA 58.800 58.800 62.851 -4.051 RESID 153 (P): CB 30.312 30.312 32.067 -1.755 RESID 154 (W): N 124.495 124.495 121.082 3.413 RESID 154 (W): HA 5.136 5.136 4.894 0.242 RESID 154 (W): CA 53.100 53.100 56.612 -3.512 RESID 154 (W): H 10.817 10.817 8.252 2.565 RESID 155 (N): N 128.500 128.500 117.122 11.378 RESID 155 (N): HA 4.526 4.526 4.581 -0.055 RESID 155 (N): CA 49.280 49.280 51.851 -2.571 RESID 155 (N): CB 35.330 35.330 39.697 -4.367 RESID 155 (N): H 8.287 8.287 7.143 1.144 RESID 156 (L): N 124.100 124.100 119.850 4.250 RESID 156 (L): HA 4.241 4.241 4.607 -0.366 RESID 156 (L): CA 53.940 53.940 54.688 -0.748 RESID 156 (L): CB 38.056 38.056 40.370 -2.314 RESID 156 (L): H 8.416 8.416 8.462 -0.046 RESID 157 (S): N 112.800 112.800 115.315 -2.515 RESID 157 (S): HA 4.323 4.323 4.536 -0.213 RESID 157 (S): CA 57.180 57.180 59.380 -2.200 RESID 157 (S): CB 59.800 59.800 64.743 -4.942 RESID 157 (S): H 8.655 8.655 8.355 0.300 RESID 158 (D): N 119.308 119.308 122.170 -2.862 RESID 158 (D): HA 4.976 4.976 4.976 0.000 RESID 158 (D): CA 52.200 52.200 54.171 -1.971 RESID 158 (D): CB 37.330 37.330 41.934 -4.604 RESID 158 (D): H 7.825 7.825 8.482 -0.657 RESID 159 (S): N 111.663 111.663 115.469 -3.806 RESID 159 (S): HA 4.532 4.532 4.553 -0.021 RESID 159 (S): CA 57.400 57.400 61.057 -3.657 RESID 159 (S): CB 61.000 61.000 63.810 -2.811 RESID 159 (S): H 7.715 7.715 8.618 -0.903 RESID 160 (D): N 118.997 118.997 115.563 3.434 RESID 160 (D): HA 5.342 5.342 4.962 0.380 RESID 160 (D): CA 51.400 51.400 53.111 -1.711 RESID 160 (D): CB 43.560 43.560 44.672 -1.112 RESID 160 (D): H 7.428 7.428 7.498 -0.070 RESID 161 (F): N 120.784 120.784 118.012 2.772 RESID 161 (F): CB 38.388 38.388 43.262 -4.874 RESID 161 (F): H 8.805 8.805 8.615 0.190 RESID 162 (V): N 128.592 128.592 118.856 9.736 RESID 162 (V): HA 3.926 3.926 4.535 -0.609 RESID 162 (V): CA 58.800 58.800 60.092 -1.292 RESID 162 (V): CB 28.600 28.600 35.404 -6.804 RESID 162 (V): H 8.126 8.126 7.775 0.351 RESID 163 (M): N 127.730 127.730 121.869 5.861 RESID 163 (M): HA 3.923 3.923 4.761 -0.838 RESID 163 (M): CA 53.600 53.600 55.537 -1.937 RESID 163 (M): CB 31.680 31.680 34.013 -2.333 RESID 163 (M): H 7.323 7.323 8.658 -1.335 RESID 164 (D): N 116.137 116.137 119.133 -2.996 RESID 164 (D): CB 38.550 38.550 43.376 -4.825 RESID 164 (D): H 7.829 7.829 7.906 -0.077 RESID 166 (S): N 115.763 115.763 112.933 2.830 RESID 166 (S): HA 4.296 4.296 3.931 0.365 RESID 166 (S): CA 56.444 56.444 58.641 -2.197 RESID 166 (S): H 8.412 8.412 8.339 0.073 RESID 167 (Q): N 120.474 120.474 120.481 -0.007 RESID 167 (Q): CB 26.384 26.384 28.809 -2.425 RESID 167 (Q): H 7.057 7.057 8.214 -1.157 RESID 168 (P): HA 4.298 4.298 4.257 0.041 RESID 168 (P): CA 58.851 58.851 63.422 -4.572 RESID 168 (P): CB 29.022 29.022 32.036 -3.014 RESID 169 (L): N 122.858 122.858 121.634 1.224 RESID 169 (L): HA 3.880 3.880 4.593 -0.713 RESID 169 (L): CA 51.825 51.825 53.748 -1.923 RESID 169 (L): CB 37.644 37.644 43.939 -6.295 RESID 169 (L): H 8.276 8.276 7.995 0.281 RESID 170 (D): N 125.147 125.147 120.529 4.618 RESID 170 (D): HA 5.034 5.034 4.968 0.066 RESID 170 (D): CA 46.658 46.658 51.730 -5.072 RESID 170 (D): CB 39.500 39.500 44.269 -4.769 RESID 170 (D): H 8.526 8.526 8.618 -0.092 RESID 171 (P): HA 4.185 4.185 4.291 -0.106 RESID 171 (P): CA 61.991 61.991 64.530 -2.539 RESID 172 (R): N 114.400 114.400 115.477 -1.077 RESID 172 (R): HA 4.151 4.151 4.260 -0.109 RESID 172 (R): CA 54.264 54.264 55.873 -1.609 RESID 172 (R): CB 26.100 26.100 29.393 -3.293 RESID 172 (R): H 8.021 8.021 8.509 -0.488 RESID 173 (K): N 116.709 116.709 116.614 0.095 RESID 173 (K): HA 3.399 3.399 4.018 -0.619 RESID 173 (K): CA 52.241 52.241 54.958 -2.717 RESID 173 (K): CB 30.412 30.412 33.815 -3.403 RESID 173 (K): H 7.503 7.503 7.781 -0.278 RESID 174 (T): N 116.000 116.000 115.393 0.607 RESID 174 (T): HA 5.575 5.575 5.033 0.542 RESID 174 (T): CA 58.370 58.370 62.136 -3.766 RESID 174 (T): CB 66.440 66.440 72.200 -5.760 RESID 174 (T): H 7.021 7.021 7.036 -0.015 RESID 175 (I): N 118.745 118.745 123.749 -5.004 RESID 175 (I): HA 5.235 5.235 4.929 0.306 RESID 175 (I): CA 56.456 56.456 59.354 -2.898 RESID 175 (I): CB 36.360 36.360 41.798 -5.438 RESID 175 (I): H 9.553 9.553 8.792 0.761 RESID 176 (F): N 123.502 123.502 126.829 -3.327 RESID 176 (F): HA 5.018 5.018 4.916 0.102 RESID 176 (F): CA 53.856 53.856 55.619 -1.763 RESID 176 (F): CB 38.872 38.872 42.767 -3.895 RESID 176 (F): H 9.532 9.532 8.765 0.767 RESID 177 (V): N 126.300 126.300 124.315 1.985 RESID 177 (V): CB 29.400 29.400 34.831 -5.431 RESID 177 (V): H 8.203 8.203 8.193 0.010 RESID 178 (G): N 113.435 113.435 113.482 -0.047 RESID 178 (G): CA 41.712 41.712 43.663 -1.951 RESID 178 (G): H 9.187 9.187 8.673 0.514 RESID 179 (G): N 110.967 110.967 109.329 1.638 RESID 179 (G): CA 42.900 42.900 45.096 -2.196 RESID 179 (G): H 8.183 8.183 8.598 -0.415 RESID 180 (V): N 119.877 119.877 115.177 4.700 RESID 180 (V): HA 3.369 3.369 4.627 -1.258 RESID 180 (V): CA 57.674 57.674 58.409 -0.735 RESID 180 (V): CB 29.469 29.469 30.859 -1.390 RESID 180 (V): H 6.851 6.851 7.840 -0.989 RESID 184 (L): N 120.827 120.827 117.627 3.200 RESID 184 (L): HA 3.971 3.971 4.473 -0.502 RESID 184 (L): CA 53.100 53.100 53.894 -0.794 RESID 184 (L): CB 39.912 39.912 42.439 -2.527 RESID 184 (L): H 7.551 7.551 7.318 0.233 RESID 185 (R): N 123.737 123.737 116.637 7.100 RESID 185 (R): HA 4.535 4.535 3.885 0.650 RESID 185 (R): CA 52.600 52.600 56.316 -3.716 RESID 185 (R): H 8.489 8.489 8.183 0.306 RESID 186 (A): N 125.300 125.300 127.443 -2.143 RESID 186 (A): HA 3.637 3.637 3.970 -0.333 RESID 186 (A): CA 53.700 53.700 55.244 -1.544 RESID 186 (A): CB 14.628 14.628 19.020 -4.391 RESID 186 (A): H 8.729 8.729 8.198 0.531 RESID 187 (V): N 115.513 115.513 118.071 -2.558 RESID 187 (V): HA 3.045 3.045 2.887 0.158 RESID 187 (V): CA 60.352 60.352 66.074 -5.722 RESID 187 (V): CB 27.370 27.370 31.366 -3.996 RESID 187 (V): H 8.821 8.821 7.941 0.880 RESID 188 (E): N 120.347 120.347 118.847 1.500 RESID 188 (E): HA 3.681 3.681 3.889 -0.208 RESID 188 (E): CA 55.270 55.270 58.914 -3.644 RESID 188 (E): H 6.242 6.242 7.618 -1.376 RESID 189 (L): N 119.337 119.337 120.791 -1.454 RESID 189 (L): HA 3.778 3.778 4.049 -0.271 RESID 189 (L): CA 54.688 54.688 57.314 -2.626 RESID 189 (L): CB 37.744 37.744 41.715 -3.971 RESID 189 (L): H 7.636 7.636 8.176 -0.540 RESID 190 (A): N 118.085 118.085 121.337 -3.252 RESID 190 (A): HA 3.663 3.663 3.908 -0.245 RESID 190 (A): CA 52.445 52.445 54.776 -2.331 RESID 190 (A): CB 15.400 15.400 18.401 -3.001 RESID 190 (A): H 8.230 8.230 7.654 0.576 RESID 191 (M): N 115.808 115.808 117.127 -1.319 RESID 191 (M): HA 3.965 3.965 4.182 -0.217 RESID 191 (M): CA 55.656 55.656 57.305 -1.649 RESID 191 (M): CB 28.888 28.888 31.922 -3.034 RESID 191 (M): H 7.938 7.938 7.327 0.611 RESID 192 (I): N 120.537 120.537 119.728 0.809 RESID 192 (I): HA 3.637 3.637 3.872 -0.235 RESID 192 (I): CA 62.175 62.175 64.832 -2.657 RESID 192 (I): CB 35.991 35.991 37.764 -1.773 RESID 192 (I): H 8.304 8.304 7.404 0.900 RESID 193 (M): N 115.619 115.619 115.998 -0.379 RESID 193 (M): HA 4.426 4.426 4.565 -0.139 RESID 193 (M): CA 54.156 54.156 56.737 -2.581 RESID 193 (M): CB 28.556 28.556 31.510 -2.954 RESID 193 (M): H 7.742 7.742 7.597 0.145 RESID 194 (D): N 122.357 122.357 119.344 3.013 RESID 194 (D): HA 4.329 4.329 4.686 -0.357 RESID 194 (D): CA 55.200 55.200 55.894 -0.694 RESID 194 (D): CB 39.850 39.850 41.088 -1.238 RESID 194 (D): H 8.895 8.895 7.655 1.240 RESID 195 (R): N 118.759 118.759 118.802 -0.043 RESID 195 (R): HA 4.030 4.030 4.330 -0.300 RESID 195 (R): CA 55.629 55.629 57.202 -1.573 RESID 195 (R): CB 26.909 26.909 30.452 -3.543 RESID 195 (R): H 7.901 7.901 7.584 0.317 RESID 196 (L): N 117.379 117.379 117.970 -0.591 RESID 196 (L): HA 3.876 3.876 4.253 -0.377 RESID 196 (L): CA 54.184 54.184 55.256 -1.072 RESID 196 (L): CB 39.517 39.517 43.386 -3.869 RESID 196 (L): H 7.296 7.296 7.614 -0.318 RESID 197 (Y): N 114.500 114.500 116.918 -2.418 RESID 197 (Y): HA 4.883 4.883 4.620 0.263 RESID 197 (Y): CA 54.949 54.949 56.159 -1.210 RESID 197 (Y): CB 39.000 39.000 38.979 0.021 RESID 197 (Y): H 8.043 8.043 7.476 0.567 RESID 198 (G): N 110.963 110.963 108.678 2.285 RESID 198 (G): CA 41.400 41.400 46.430 -5.030 RESID 198 (G): H 8.175 8.175 8.097 0.078 RESID 199 (G): N 99.575 99.575 110.649 -11.074 RESID 199 (G): CA 44.301 44.301 44.810 -0.509 RESID 199 (G): H 7.858 7.858 8.399 -0.541 RESID 200 (V): N 121.490 121.490 120.355 1.135 RESID 200 (V): HA 3.786 3.786 4.169 -0.383 RESID 200 (V): CA 61.540 61.540 63.906 -2.366 RESID 200 (V): H 8.190 8.190 7.789 0.401 RESID 201 (C): N 120.400 120.400 123.630 -3.230 RESID 201 (C): HA 5.031 5.031 4.878 0.153 RESID 201 (C): CA 53.600 53.600 58.254 -4.654 RESID 201 (C): CB 26.706 26.706 30.723 -4.017 RESID 201 (C): H 9.276 9.276 8.757 0.519 RESID 202 (Y): N 127.221 127.221 121.702 5.519 RESID 202 (Y): HA 5.293 5.293 5.155 0.138 RESID 202 (Y): CA 54.200 54.200 57.186 -2.986 RESID 202 (Y): CB 39.700 39.700 41.750 -2.050 RESID 202 (Y): H 7.854 7.854 7.703 0.151 RESID 203 (A): N 128.063 128.063 126.038 2.025 RESID 203 (A): CB 20.893 20.893 22.726 -1.833 RESID 203 (A): H 8.249 8.249 8.262 -0.013 RESID 204 (G): N 106.826 106.826 105.985 0.841 RESID 204 (G): CA 41.300 41.300 45.703 -4.403 RESID 204 (G): H 8.896 8.896 8.259 0.636 RESID 205 (I): N 121.973 121.973 118.956 3.017 RESID 205 (I): HA 3.636 3.636 4.530 -0.894 RESID 205 (I): CA 53.824 53.824 58.656 -4.832 RESID 205 (I): CB 36.219 36.219 38.459 -2.240 RESID 205 (I): H 8.983 8.983 8.359 0.624 RESID 206 (D): N 129.096 129.096 125.839 3.257 RESID 206 (D): CB 37.356 37.356 41.829 -4.473 RESID 206 (D): H 8.867 8.867 8.662 0.205 RESID 207 (T): N 112.733 112.733 118.998 -6.265 RESID 207 (T): CB 69.138 69.138 70.450 -1.312 RESID 207 (T): H 8.198 8.198 7.963 0.235 RESID 208 (D): N 122.752 122.752 126.436 -3.684 RESID 208 (D): CB 38.600 38.600 43.273 -4.673 RESID 208 (D): H 8.705 8.705 7.937 0.768 RESID 209 (P): HA 4.385 4.385 4.397 -0.012 RESID 209 (P): CA 61.536 61.536 64.445 -2.909 RESID 210 (E): N 117.877 117.877 117.384 0.493 RESID 210 (E): HA 4.312 4.312 4.237 0.075 RESID 210 (E): CA 55.400 55.400 57.996 -2.596 RESID 210 (E): CB 27.400 27.400 28.969 -1.569 RESID 210 (E): H 7.912 7.912 8.579 -0.667 RESID 211 (L): N 118.725 118.725 117.442 1.283 RESID 211 (L): HA 4.475 4.475 4.531 -0.056 RESID 211 (L): CA 51.300 51.300 54.352 -3.053 RESID 211 (L): H 9.869 9.869 7.440 2.429 RESID 212 (K): N 120.489 120.489 116.092 4.397 RESID 212 (K): HA 4.166 4.166 4.010 0.156 RESID 212 (K): CA 53.370 53.370 57.536 -4.166 RESID 212 (K): H 8.177 8.177 7.812 0.365 RESID 213 (Y): N 119.084 119.084 114.892 4.192 RESID 213 (Y): H 7.624 7.624 7.729 -0.105 RESID 214 (P): HA 4.526 4.526 4.412 0.114 RESID 214 (P): CA 60.514 60.514 61.938 -1.424 RESID 215 (K): N 119.227 119.227 119.975 -0.748 RESID 215 (K): HA 4.380 4.380 4.138 0.242 RESID 215 (K): CA 52.600 52.600 55.015 -2.415 RESID 215 (K): CB 30.856 30.856 33.194 -2.338 RESID 215 (K): H 8.486 8.486 8.509 -0.023 RESID 216 (G): N 108.763 108.763 107.020 1.743 RESID 216 (G): CA 42.800 42.800 45.499 -2.699 RESID 216 (G): H 8.239 8.239 8.296 -0.057 RESID 217 (A): N 121.000 121.000 120.300 0.700 RESID 217 (A): HA 4.959 4.959 4.489 0.470 RESID 217 (A): CA 47.923 47.923 50.314 -2.391 RESID 217 (A): CB 20.406 20.406 21.831 -1.425 RESID 217 (A): H 7.579 7.579 7.211 0.368 RESID 218 (G): N 106.354 106.354 106.122 0.232 RESID 218 (G): CA 42.433 42.433 43.221 -0.788 RESID 218 (G): H 8.564 8.564 8.483 0.081 RESID 219 (R): N 118.822 118.822 118.551 0.271 RESID 219 (R): HA 5.571 5.571 5.241 0.330 RESID 219 (R): CA 51.556 51.556 54.658 -3.102 RESID 219 (R): CB 32.156 32.156 34.164 -2.009 RESID 219 (R): H 9.130 9.130 8.670 0.460 RESID 220 (V): N 118.600 118.600 119.936 -1.336 RESID 220 (V): CB 31.980 31.980 35.626 -3.646 RESID 220 (V): H 8.255 8.255 8.043 0.212 RESID 221 (A): N 129.942 129.942 126.603 3.339 RESID 221 (A): HA 5.255 5.255 5.258 -0.003 RESID 221 (A): CA 47.541 47.541 49.578 -2.037 RESID 221 (A): CB 19.670 19.670 22.685 -3.015 RESID 221 (A): H 9.174 9.174 8.981 0.193 RESID 222 (F): N 120.412 120.412 119.006 1.406 RESID 222 (F): HA 5.576 5.576 5.088 0.488 RESID 222 (F): CA 53.756 53.756 56.905 -3.149 RESID 222 (F): CB 40.012 40.012 42.876 -2.864 RESID 222 (F): H 8.593 8.593 8.213 0.380 RESID 223 (S): N 113.626 113.626 115.003 -1.377 RESID 223 (S): HA 4.571 4.571 4.471 0.100 RESID 223 (S): CA 54.656 54.656 59.703 -5.047 RESID 223 (S): CB 61.500 61.500 63.859 -2.359 RESID 223 (S): H 10.174 10.174 8.972 1.202 RESID 224 (N): N 116.627 116.627 118.395 -1.768 RESID 224 (N): HA 5.065 5.065 4.978 0.087 RESID 224 (N): CA 49.080 49.080 52.767 -3.687 RESID 224 (N): CB 39.400 39.400 40.906 -1.506 RESID 224 (N): H 7.408 7.408 7.982 -0.574 RESID 226 (Q): N 119.285 119.285 119.319 -0.034 RESID 226 (Q): HA 3.963 3.963 4.160 -0.197 RESID 226 (Q): CA 56.956 56.956 58.643 -1.687 RESID 226 (Q): CB 24.619 24.619 28.121 -3.502 RESID 226 (Q): H 8.333 8.333 8.608 -0.275 RESID 227 (S): N 119.603 119.603 115.355 4.248 RESID 227 (S): HA 3.980 3.980 4.047 -0.067 RESID 227 (S): CA 59.900 59.900 60.828 -0.927 RESID 227 (S): H 8.552 8.552 7.712 0.840 RESID 228 (Y): N 119.238 119.238 122.802 -3.564 RESID 228 (Y): HA 3.092 3.092 3.856 -0.764 RESID 228 (Y): CA 57.647 57.647 60.835 -3.188 RESID 228 (Y): CB 35.000 35.000 38.463 -3.463 RESID 228 (Y): H 6.406 6.406 7.236 -0.830 RESID 229 (I): N 117.976 117.976 115.981 1.995 RESID 229 (I): HA 3.305 3.305 3.432 -0.127 RESID 229 (I): CA 59.555 59.555 62.277 -2.722 RESID 229 (I): CB 33.770 33.770 36.791 -3.021 RESID 229 (I): H 8.335 8.335 7.791 0.544 RESID 230 (A): N 125.103 125.103 121.792 3.311 RESID 230 (A): HA 3.843 3.843 4.286 -0.443 RESID 230 (A): CA 51.974 51.974 53.964 -1.990 RESID 230 (A): CB 14.870 14.870 18.071 -3.201 RESID 230 (A): H 7.846 7.846 7.494 0.352 RESID 231 (A): N 121.300 121.300 119.952 1.348 RESID 231 (A): HA 2.892 2.892 3.714 -0.822 RESID 231 (A): CA 51.377 51.377 52.635 -1.258 RESID 231 (A): CB 15.256 15.256 19.341 -4.085 RESID 231 (A): H 7.089 7.089 7.119 -0.030 RESID 232 (I): N 110.635 110.635 111.900 -1.265 RESID 232 (I): HA 3.606 3.606 4.366 -0.760 RESID 232 (I): CA 59.771 59.771 60.327 -0.556 RESID 232 (I): CB 34.000 34.000 37.706 -3.706 RESID 232 (I): H 7.622 7.622 7.170 0.452 RESID 233 (S): N 116.296 116.296 116.894 -0.598 RESID 233 (S): HA 4.114 4.114 4.507 -0.393 RESID 233 (S): CA 57.670 57.670 59.022 -1.352 RESID 233 (S): CB 59.844 59.844 64.009 -4.165 RESID 233 (S): H 7.870 7.870 8.432 -0.562 RESID 234 (A): N 124.630 124.630 123.695 0.935 RESID 234 (A): HA 4.325 4.325 4.599 -0.274 RESID 234 (A): CA 50.156 50.156 51.607 -1.451 RESID 234 (A): CB 15.990 15.990 19.688 -3.698 RESID 234 (A): H 7.149 7.149 7.755 -0.606 RESID 235 (R): N 114.759 114.759 118.380 -3.621 RESID 235 (R): HA 3.765 3.765 3.714 0.051 RESID 235 (R): CA 57.750 57.750 58.402 -0.652 RESID 235 (R): CB 26.700 26.700 29.218 -2.518 RESID 235 (R): H 7.422 7.422 8.171 -0.750 RESID 236 (F): N 117.014 117.014 120.499 -3.485 RESID 236 (F): HA 5.663 5.663 4.892 0.771 RESID 236 (F): CA 52.925 52.925 57.779 -4.854 RESID 236 (F): CB 38.604 38.604 38.622 -0.018 RESID 236 (F): H 8.421 8.421 7.999 0.422 RESID 237 (V): N 120.780 120.780 120.197 0.583 RESID 237 (V): HA 4.319 4.319 4.435 -0.116 RESID 237 (V): CA 57.200 57.200 60.490 -3.290 RESID 237 (V): CB 32.790 32.790 32.897 -0.107 RESID 237 (V): H 8.742 8.742 7.694 1.048 RESID 238 (Q): N 126.744 126.744 125.808 0.936 RESID 238 (Q): HA 4.413 4.413 4.486 -0.073 RESID 238 (Q): CA 51.800 51.800 57.809 -6.009 RESID 238 (Q): CB 24.970 24.970 29.199 -4.229 RESID 238 (Q): H 8.605 8.605 8.827 -0.222 RESID 239 (L): N 128.655 128.655 115.242 13.413 RESID 239 (L): HA 4.278 4.278 3.885 0.393 RESID 239 (L): CA 51.400 51.400 57.480 -6.080 RESID 239 (L): CB 38.950 38.950 41.310 -2.360 RESID 239 (L): H 9.109 9.109 8.290 0.819 RESID 240 (Q): N 123.073 123.073 114.616 8.457 RESID 240 (Q): HA 5.158 5.158 4.043 1.115 RESID 240 (Q): CA 51.336 51.336 56.681 -5.346 RESID 240 (Q): CB 27.440 27.440 28.570 -1.130 RESID 240 (Q): H 7.914 7.914 8.170 -0.256 RESID 241 (H): N 124.563 124.563 121.763 2.800 RESID 241 (H): HA 4.474 4.474 4.533 -0.059 RESID 241 (H): CA 53.544 53.544 56.668 -3.124 RESID 241 (H): CB 29.380 29.380 32.488 -3.108 RESID 241 (H): H 8.410 8.410 8.105 0.305 RESID 243 (E): HA 4.184 4.184 3.862 0.322 RESID 243 (E): CA 53.556 53.556 57.283 -3.727 RESID 244 (I): N 122.000 122.000 120.019 1.981 RESID 244 (I): CB 34.812 34.812 39.607 -4.795 RESID 244 (I): H 8.175 8.175 7.593 0.582 RESID 245 (D): N 128.457 128.457 121.740 6.717 RESID 245 (D): HA 5.239 5.239 4.996 0.243 RESID 245 (D): CA 50.399 50.399 53.237 -2.838 RESID 245 (D): CB 38.200 38.200 43.157 -4.957 RESID 245 (D): H 8.367 8.367 8.376 -0.009 RESID 246 (K): N 124.528 124.528 122.843 1.685 RESID 246 (K): HA 4.604 4.604 4.751 -0.147 RESID 246 (K): CA 51.500 51.500 54.722 -3.222 RESID 246 (K): CB 33.700 33.700 36.856 -3.156 RESID 246 (K): H 8.604 8.604 8.788 -0.184 RESID 247 (R): N 127.781 127.781 119.732 8.049 RESID 247 (R): HA 4.817 4.817 5.687 -0.870 RESID 247 (R): CA 53.000 53.000 55.276 -2.276 RESID 247 (R): CB 28.125 28.125 32.957 -4.832 RESID 247 (R): H 8.563 8.563 8.505 0.058 RESID 248 (V): N 121.150 121.150 119.811 1.339 RESID 248 (V): HA 4.909 4.909 4.355 0.554 RESID 248 (V): CA 56.105 56.105 60.955 -4.850 RESID 248 (V): CB 30.376 30.376 36.511 -6.135 RESID 248 (V): H 9.122 9.122 8.119 1.003 RESID 249 (E): N 121.810 121.810 125.133 -3.323 RESID 249 (E): HA 5.024 5.024 4.335 0.689 RESID 249 (E): CA 51.188 51.188 54.485 -3.297 RESID 249 (E): CB 29.344 29.344 32.028 -2.684 RESID 249 (E): H 8.178 8.178 8.050 0.128 RESID 250 (V): N 124.485 124.485 118.530 5.955 RESID 250 (V): HA 5.101 5.101 5.201 -0.100 RESID 250 (V): CA 57.286 57.286 59.026 -1.740 RESID 250 (V): CB 30.926 30.926 35.596 -4.670 RESID 250 (V): H 9.034 9.034 8.115 0.919 RESID 251 (K): N 123.500 123.500 117.921 5.579 RESID 251 (K): HA 4.954 4.954 4.831 0.123 RESID 251 (K): CA 50.134 50.134 53.465 -3.331 RESID 251 (K): CB 31.500 31.500 32.487 -0.987 RESID 251 (K): H 8.909 8.909 8.590 0.319 RESID 252 (P): HA 4.559 4.559 4.604 -0.045 RESID 252 (P): CA 61.000 61.000 63.656 -2.656 RESID 252 (P): CB 29.156 29.156 31.808 -2.652 RESID 253 (Y): N 124.363 124.363 126.952 -2.589 RESID 253 (Y): HA 4.433 4.433 4.407 0.026 RESID 253 (Y): CA 56.244 56.244 58.171 -1.927 RESID 253 (Y): CB 37.156 37.156 40.110 -2.954 RESID 253 (Y): H 8.558 8.558 8.225 0.333 RESID 254 (V): HA 3.956 3.956 4.361 -0.405 RESID 254 (V): CA 58.105 58.105 60.450 -2.345 RESID 254 (V): CB 29.956 29.956 33.546 -3.590 N HA C CA CB H RESID 58 (E): 1.702 ----- ----- ----- ----- 0.494 RESID 59 (R): 0.365 ----- ----- ----- ----- 0.052 RESID 60 (V): 0.918 -0.180 ----- -3.029 -5.495 -0.182 RESID 61 (E): -0.621 -0.179 ----- -1.352 -4.968 -0.082 RESID 62 (R): ----- ----- ----- ----- -0.743 ----- RESID 63 (Y): 0.269 0.550 ----- -3.364 -2.955 0.173 RESID 64 (S): -4.807 ----- ----- ----- ----- 0.467 RESID 65 (R): 5.192 -0.286 ----- -0.997 -3.139 0.271 RESID 66 (K): 2.548 -0.199 ----- -3.593 ----- 0.703 RESID 67 (V): 6.225 -0.139 ----- -3.231 -3.350 0.972 RESID 68 (F): -0.230 ----- ----- ----- -5.139 -0.972 RESID 69 (V): 4.785 0.367 ----- -3.014 -4.434 -0.752 RESID 70 (G): -2.474 ----- ----- ----- ----- 0.254 RESID 71 (G): 1.218 ----- ----- -2.490 ----- -0.641 RESID 72 (L): ----- -0.857 ----- -2.120 ----- ----- RESID 74 (P): ----- 0.111 ----- -3.261 ----- ----- RESID 75 (D): -3.630 -0.618 ----- -6.806 -5.166 -0.365 RESID 76 (I): 4.156 ----- ----- ----- -2.536 -0.359 RESID 77 (D): 7.309 0.016 ----- -4.342 -3.263 -0.159 RESID 78 (E): -1.249 -0.189 ----- -2.357 0.305 -0.453 RESID 79 (D): 2.697 0.020 ----- -2.805 -4.362 -0.093 RESID 80 (E): 3.999 0.051 ----- -3.155 -3.235 0.533 RESID 81 (I): 7.318 -0.437 ----- 0.712 -2.132 1.431 RESID 82 (T): -1.386 -0.410 ----- -1.884 -3.127 0.520 RESID 83 (A): -1.370 -0.229 ----- -2.348 -2.987 0.847 RESID 84 (S): -0.366 0.011 ----- -2.402 -2.727 0.338 RESID 85 (F): -3.649 -0.088 ----- -2.141 -0.937 -0.056 RESID 86 (R): 0.288 ----- ----- ----- -4.251 0.163 RESID 87 (R): -0.159 -0.012 ----- -3.881 -3.622 -0.492 RESID 88 (F): 1.329 -0.245 ----- -2.031 -4.865 -0.026 RESID 89 (G): 4.834 ----- ----- -3.097 ----- 0.086 RESID 90 (P): ----- -0.227 ----- -2.539 -3.131 ----- RESID 91 (L): 4.521 0.332 ----- -1.177 -3.667 0.060 RESID 92 (I): 3.742 -0.150 ----- -2.945 -2.218 -0.794 RESID 93 (V): 4.005 ----- ----- ----- -4.631 0.386 RESID 94 (D): 1.857 ----- ----- ----- -1.513 0.327 RESID 95 (W): -1.591 ----- ----- ----- ----- -0.093 RESID 98 (K): 1.222 -0.268 ----- 0.169 ----- 0.342 RESID 99 (A): ----- -0.435 ----- -0.434 -5.926 ----- RESID 100 (E): -2.074 -0.266 ----- -2.069 ----- -0.510 RESID 104 (Y): 2.887 ----- ----- ----- ----- 0.237 RESID 105 (F): -3.387 -0.018 ----- -5.177 -5.483 -1.344 RESID 108 (K): 2.044 ----- ----- ----- ----- 0.461 RESID 110 (Y): -1.912 0.210 ----- -4.045 ----- -0.008 RESID 111 (A): -3.094 0.101 ----- -3.723 -3.287 -0.502 RESID 112 (F): -0.941 0.012 ----- -4.379 -3.686 0.684 RESID 113 (L): -1.985 -0.557 ----- -5.210 -5.685 0.197 RESID 114 (L): 2.380 ----- ----- ----- -7.112 -0.001 RESID 115 (F): 4.241 0.136 ----- -0.782 -6.673 -0.359 RESID 116 (Q): 3.396 -0.518 ----- -1.195 -3.651 -0.970 RESID 117 (D): -1.646 0.172 ----- -3.684 -1.681 1.250 RESID 118 (E): 5.143 -0.371 ----- -0.786 ----- 0.453 RESID 119 (S): 1.110 ----- ----- ----- -2.375 0.529 RESID 120 (S): 1.997 -0.344 ----- -2.558 -3.165 0.266 RESID 121 (V): 2.564 0.709 ----- -6.094 -3.012 0.235 RESID 122 (Q): -3.138 -0.418 ----- -2.740 -3.095 -0.465 RESID 123 (A): -1.386 -0.027 ----- -2.787 -3.598 -0.250 RESID 124 (L): 6.313 0.057 ----- -2.478 -3.542 0.359 RESID 125 (I): 4.618 -0.512 ----- 0.285 -3.941 0.899 RESID 126 (D): -1.713 -0.237 ----- -1.866 -4.230 0.563 RESID 127 (A): -1.211 -0.091 ----- -2.508 -1.076 -0.140 RESID 128 (C): -0.638 -0.201 ----- 1.918 -3.561 0.085 RESID 129 (I): 0.987 -0.051 ----- -3.529 -2.886 0.355 RESID 130 (E): 2.964 0.520 ----- -3.247 -4.396 -0.067 RESID 131 (E): 1.817 -0.200 ----- -2.801 -0.262 0.372 RESID 132 (D): ----- -0.012 ----- -3.194 -2.970 ----- RESID 133 (G): 0.249 ----- ----- -2.709 ----- 0.836 RESID 134 (K): 3.482 -0.272 ----- -2.575 ----- 0.571 RESID 135 (L): 3.599 0.058 ----- -2.566 -3.502 0.249 RESID 136 (Y): -1.367 0.550 ----- -3.047 -2.563 0.181 RESID 137 (L): -0.286 ----- ----- ----- -2.774 -0.449 RESID 138 (C): -0.834 0.157 ----- -1.416 -2.332 -0.470 RESID 139 (V): -1.761 0.015 ----- -4.012 ----- 0.810 RESID 140 (S): -0.600 0.775 ----- -3.391 -0.649 -0.123 RESID 141 (S): 3.071 ----- ----- ----- ----- 1.266 RESID 142 (P): ----- 0.030 ----- -3.644 ----- ----- RESID 143 (T): -8.246 0.091 ----- -5.914 -1.097 -0.170 RESID 144 (I): 4.205 0.197 ----- -4.286 -2.160 0.038 RESID 145 (K): 5.130 0.564 ----- -6.639 0.304 0.005 RESID 146 (D): 11.863 -0.459 ----- -3.299 -3.520 0.391 RESID 147 (K): 2.754 ----- ----- ----- ----- 0.884 RESID 148 (P): ----- ----- ----- ----- -4.311 ----- RESID 149 (V): 11.342 0.445 ----- -3.059 -5.321 0.436 RESID 150 (Q): 1.153 ----- ----- ----- -5.937 -0.019 RESID 151 (I): 5.586 ----- ----- ----- -6.767 0.721 RESID 152 (R): 1.941 0.530 ----- -4.012 ----- 0.619 RESID 153 (P): ----- 0.870 ----- -4.051 -1.755 ----- RESID 154 (W): 3.413 0.242 ----- -3.512 ----- 2.565 RESID 155 (N): 11.378 -0.055 ----- -2.571 -4.367 1.144 RESID 156 (L): 4.250 -0.366 ----- -0.748 -2.314 -0.046 RESID 157 (S): -2.515 -0.213 ----- -2.200 -4.942 0.300 RESID 158 (D): -2.862 0.000 ----- -1.971 -4.604 -0.657 RESID 159 (S): -3.806 -0.021 ----- -3.657 -2.811 -0.903 RESID 160 (D): 3.434 0.380 ----- -1.711 -1.112 -0.070 RESID 161 (F): 2.772 ----- ----- ----- -4.874 0.190 RESID 162 (V): 9.736 -0.609 ----- -1.292 -6.804 0.351 RESID 163 (M): 5.861 -0.838 ----- -1.937 -2.333 -1.335 RESID 164 (D): -2.996 ----- ----- ----- -4.825 -0.077 RESID 166 (S): 2.830 0.365 ----- -2.197 ----- 0.073 RESID 167 (Q): -0.007 ----- ----- ----- -2.425 -1.157 RESID 168 (P): ----- 0.041 ----- -4.572 -3.014 ----- RESID 169 (L): 1.224 -0.713 ----- -1.923 -6.295 0.281 RESID 170 (D): 4.618 0.066 ----- -5.072 -4.769 -0.092 RESID 171 (P): ----- -0.106 ----- -2.539 ----- ----- RESID 172 (R): -1.077 -0.109 ----- -1.609 -3.293 -0.488 RESID 173 (K): 0.095 -0.619 ----- -2.717 -3.403 -0.278 RESID 174 (T): 0.607 0.542 ----- -3.766 -5.760 -0.015 RESID 175 (I): -5.004 0.306 ----- -2.898 -5.438 0.761 RESID 176 (F): -3.327 0.102 ----- -1.763 -3.895 0.767 RESID 177 (V): 1.985 ----- ----- ----- -5.431 0.010 RESID 178 (G): -0.047 ----- ----- -1.951 ----- 0.514 RESID 179 (G): 1.638 ----- ----- -2.196 ----- -0.415 RESID 180 (V): 4.700 -1.258 ----- -0.735 -1.390 -0.989 RESID 184 (L): 3.200 -0.502 ----- -0.794 -2.527 0.233 RESID 185 (R): 7.100 0.650 ----- -3.716 ----- 0.306 RESID 186 (A): -2.143 -0.333 ----- -1.544 -4.391 0.531 RESID 187 (V): -2.558 0.158 ----- -5.722 -3.996 0.880 RESID 188 (E): 1.500 -0.208 ----- -3.644 ----- -1.376 RESID 189 (L): -1.454 -0.271 ----- -2.626 -3.971 -0.540 RESID 190 (A): -3.252 -0.245 ----- -2.331 -3.001 0.576 RESID 191 (M): -1.319 -0.217 ----- -1.649 -3.034 0.611 RESID 192 (I): 0.809 -0.235 ----- -2.657 -1.773 0.900 RESID 193 (M): -0.379 -0.139 ----- -2.581 -2.954 0.145 RESID 194 (D): 3.013 -0.357 ----- -0.694 -1.238 1.240 RESID 195 (R): -0.043 -0.300 ----- -1.573 -3.543 0.317 RESID 196 (L): -0.591 -0.377 ----- -1.072 -3.869 -0.318 RESID 197 (Y): -2.418 0.263 ----- -1.210 0.021 0.567 RESID 198 (G): 2.285 ----- ----- -5.030 ----- 0.078 RESID 199 (G): -11.074 ----- ----- -0.509 ----- -0.541 RESID 200 (V): 1.135 -0.383 ----- -2.366 ----- 0.401 RESID 201 (C): -3.230 0.153 ----- -4.654 -4.017 0.519 RESID 202 (Y): 5.519 0.138 ----- -2.986 -2.050 0.151 RESID 203 (A): 2.025 ----- ----- ----- -1.833 -0.013 RESID 204 (G): 0.841 ----- ----- -4.403 ----- 0.636 RESID 205 (I): 3.017 -0.894 ----- -4.832 -2.240 0.624 RESID 206 (D): 3.257 ----- ----- ----- -4.473 0.205 RESID 207 (T): -6.265 ----- ----- ----- -1.312 0.235 RESID 208 (D): -3.684 ----- ----- ----- -4.673 0.768 RESID 209 (P): ----- -0.012 ----- -2.909 ----- ----- RESID 210 (E): 0.493 0.075 ----- -2.596 -1.569 -0.667 RESID 211 (L): 1.283 -0.056 ----- -3.053 ----- 2.429 RESID 212 (K): 4.397 0.156 ----- -4.166 ----- 0.365 RESID 213 (Y): 4.192 ----- ----- ----- ----- -0.105 RESID 214 (P): ----- 0.114 ----- -1.424 ----- ----- RESID 215 (K): -0.748 0.242 ----- -2.415 -2.338 -0.023 RESID 216 (G): 1.743 ----- ----- -2.699 ----- -0.057 RESID 217 (A): 0.700 0.470 ----- -2.391 -1.425 0.368 RESID 218 (G): 0.232 ----- ----- -0.788 ----- 0.081 RESID 219 (R): 0.271 0.330 ----- -3.102 -2.009 0.460 RESID 220 (V): -1.336 ----- ----- ----- -3.646 0.212 RESID 221 (A): 3.339 -0.003 ----- -2.037 -3.015 0.193 RESID 222 (F): 1.406 0.488 ----- -3.149 -2.864 0.380 RESID 223 (S): -1.377 0.100 ----- -5.047 -2.359 1.202 RESID 224 (N): -1.768 0.087 ----- -3.687 -1.506 -0.574 RESID 226 (Q): -0.034 -0.197 ----- -1.687 -3.502 -0.275 RESID 227 (S): 4.248 -0.067 ----- -0.927 ----- 0.840 RESID 228 (Y): -3.564 -0.764 ----- -3.188 -3.463 -0.830 RESID 229 (I): 1.995 -0.127 ----- -2.722 -3.021 0.544 RESID 230 (A): 3.311 -0.443 ----- -1.990 -3.201 0.352 RESID 231 (A): 1.348 -0.822 ----- -1.258 -4.085 -0.030 RESID 232 (I): -1.265 -0.760 ----- -0.556 -3.706 0.452 RESID 233 (S): -0.598 -0.393 ----- -1.352 -4.165 -0.562 RESID 234 (A): 0.935 -0.274 ----- -1.451 -3.698 -0.606 RESID 235 (R): -3.621 0.051 ----- -0.652 -2.518 -0.750 RESID 236 (F): -3.485 0.771 ----- -4.854 -0.018 0.422 RESID 237 (V): 0.583 -0.116 ----- -3.290 -0.107 1.048 RESID 238 (Q): 0.936 -0.073 ----- -6.009 -4.229 -0.222 RESID 239 (L): 13.413 0.393 ----- -6.080 -2.360 0.819 RESID 240 (Q): 8.457 1.115 ----- -5.346 -1.130 -0.256 RESID 241 (H): 2.800 -0.059 ----- -3.124 -3.108 0.305 RESID 243 (E): ----- 0.322 ----- -3.727 ----- ----- RESID 244 (I): 1.981 ----- ----- ----- -4.795 0.582 RESID 245 (D): 6.717 0.243 ----- -2.838 -4.957 -0.009 RESID 246 (K): 1.685 -0.147 ----- -3.222 -3.156 -0.184 RESID 247 (R): 8.049 -0.870 ----- -2.276 -4.832 0.058 RESID 248 (V): 1.339 0.554 ----- -4.850 -6.135 1.003 RESID 249 (E): -3.323 0.689 ----- -3.297 -2.684 0.128 RESID 250 (V): 5.955 -0.100 ----- -1.740 -4.670 0.919 RESID 251 (K): 5.579 0.123 ----- -3.331 -0.987 0.319 RESID 252 (P): ----- -0.045 ----- -2.656 -2.652 ----- RESID 253 (Y): -2.589 0.026 ----- -1.927 -2.954 0.333 RESID 254 (V): ----- -0.405 ----- -2.345 -3.590 ----- DATA CS_STAT_INFO N RMS: 3.856 ppm Count: 166 Average Difference: -1.238 +/- 3.664 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 160 Average Difference: 0.037 +/- 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: 3.121 ppm Count: 150 Average Difference: 2.756 +/- 1.469 ppm DATA CS_STAT_INFO CB RMS: 3.664 ppm Count: 140 Average Difference: 3.319 +/- 1.560 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 166 Average Difference: -0.164 +/- 0.605 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.468 35.468 39.243 -3.775 RESID 58 (E): N 120.363 120.363 116.044 4.319 RESID 58 (E): H 8.395 8.395 8.679 -0.284 RESID 59 (R): N 122.663 122.663 119.924 2.739 RESID 59 (R): H 8.325 8.325 7.636 0.689 RESID 60 (V): N 123.499 123.499 120.298 3.201 RESID 60 (V): HA 4.104 4.104 4.413 -0.309 RESID 60 (V): CA 58.633 58.633 61.264 -2.631 RESID 60 (V): CB 29.469 29.469 34.702 -5.233 RESID 60 (V): H 8.178 8.178 8.377 -0.199 RESID 61 (E): N 125.053 125.053 124.412 0.641 RESID 61 (E): HA 4.227 4.227 4.470 -0.243 RESID 61 (E): CA 53.560 53.560 55.419 -1.859 RESID 61 (E): CB 27.328 27.328 31.504 -4.176 RESID 61 (E): H 8.409 8.409 8.334 0.075 RESID 62 (R): CB 30.083 30.083 31.795 -1.712 RESID 63 (Y): N 119.617 119.617 120.093 -0.476 RESID 63 (Y): HA 5.614 5.614 5.479 0.135 RESID 63 (Y): CA 53.400 53.400 55.429 -2.029 RESID 63 (Y): CB 39.590 39.590 40.852 -1.262 RESID 63 (Y): H 8.834 8.834 8.152 0.682 RESID 64 (S): N 111.147 111.147 113.552 -2.405 RESID 64 (S): H 8.671 8.671 8.344 0.327 RESID 65 (R): N 126.377 126.377 121.113 5.264 RESID 65 (R): HA 4.164 4.164 4.327 -0.163 RESID 65 (R): CA 56.006 56.006 56.274 -0.268 RESID 65 (R): CB 27.010 27.010 28.286 -1.276 RESID 65 (R): H 8.962 8.962 8.530 0.432 RESID 66 (K): N 120.363 120.363 118.329 2.034 RESID 66 (K): HA 5.252 5.252 5.166 0.086 RESID 66 (K): CA 51.494 51.494 54.723 -3.229 RESID 66 (K): H 8.277 8.277 7.744 0.533 RESID 67 (V): N 127.169 127.169 116.534 10.635 RESID 67 (V): HA 4.381 4.381 4.983 -0.602 RESID 67 (V): CA 57.844 57.844 60.006 -2.162 RESID 67 (V): CB 32.834 32.834 36.026 -3.192 RESID 67 (V): H 9.393 9.393 8.774 0.619 RESID 68 (F): N 127.439 127.439 123.695 3.744 RESID 68 (F): CB 37.094 37.094 41.781 -4.687 RESID 68 (F): H 7.479 7.479 8.956 -1.477 RESID 69 (V): N 126.365 126.365 126.850 -0.485 RESID 69 (V): HA 5.053 5.053 4.694 0.359 RESID 69 (V): CA 56.056 56.056 59.028 -2.972 RESID 69 (V): CB 30.388 30.388 35.614 -5.226 RESID 69 (V): H 7.950 7.950 8.544 -0.594 RESID 70 (G): N 109.507 109.507 114.974 -5.467 RESID 70 (G): H 8.748 8.748 7.809 0.939 RESID 71 (G): N 110.130 110.130 111.059 -0.929 RESID 71 (G): CA 42.756 42.756 45.017 -2.261 RESID 71 (G): H 7.877 7.877 8.750 -0.873 RESID 72 (L): HA 3.982 3.982 4.743 -0.761 RESID 72 (L): CA 50.088 50.088 52.036 -1.948 RESID 74 (P): HA 4.334 4.334 3.183 1.151 RESID 74 (P): CA 60.614 60.614 62.871 -2.257 RESID 75 (D): N 114.536 114.536 116.888 -2.352 RESID 75 (D): HA 3.994 3.994 4.071 -0.077 RESID 75 (D): CA 48.860 48.860 55.999 -7.139 RESID 75 (D): CB 35.751 35.751 40.088 -4.337 RESID 75 (D): H 8.300 8.300 8.058 0.242 RESID 76 (I): N 118.839 118.839 118.522 0.317 RESID 76 (I): CB 38.025 38.025 38.263 -0.238 RESID 76 (I): H 6.946 6.946 7.751 -0.805 RESID 77 (D): N 124.806 124.806 125.376 -0.570 RESID 77 (D): HA 4.970 4.970 4.932 0.038 RESID 77 (D): CA 48.440 48.440 54.166 -5.726 RESID 77 (D): CB 39.635 39.635 43.310 -3.675 RESID 77 (D): H 8.119 8.119 8.316 -0.197 RESID 78 (E): N 117.942 117.942 121.448 -3.506 RESID 78 (E): HA 3.865 3.865 3.981 -0.116 RESID 78 (E): CA 57.450 57.450 60.099 -2.649 RESID 78 (E): CB 29.787 29.787 29.593 0.194 RESID 78 (E): H 8.607 8.607 8.975 -0.368 RESID 79 (D): N 122.190 122.190 118.592 3.598 RESID 79 (D): HA 4.441 4.441 4.534 -0.093 RESID 79 (D): CA 54.640 54.640 57.120 -2.480 RESID 79 (D): CB 36.730 36.730 40.973 -4.243 RESID 79 (D): H 8.580 8.580 8.766 -0.186 RESID 80 (E): N 123.463 123.463 119.565 3.898 RESID 80 (E): HA 4.251 4.251 4.339 -0.088 RESID 80 (E): CA 55.610 55.610 59.033 -3.423 RESID 80 (E): CB 26.515 26.515 29.263 -2.748 RESID 80 (E): H 8.601 8.601 8.720 -0.119 RESID 81 (I): N 122.290 122.290 112.081 10.209 RESID 81 (I): HA 3.592 3.592 4.299 -0.707 RESID 81 (I): CA 63.689 63.689 63.800 -0.111 RESID 81 (I): CB 35.100 35.100 37.740 -2.640 RESID 81 (I): H 8.857 8.857 8.008 0.849 RESID 82 (T): N 116.051 116.051 116.128 -0.077 RESID 82 (T): HA 3.669 3.669 4.225 -0.556 RESID 82 (T): CA 65.000 65.000 65.418 -0.418 RESID 82 (T): CB 65.353 65.353 68.744 -3.391 RESID 82 (T): H 8.528 8.528 7.694 0.834 RESID 83 (A): N 121.471 121.471 122.177 -0.706 RESID 83 (A): HA 4.019 4.019 4.613 -0.594 RESID 83 (A): CA 51.995 51.995 53.422 -1.427 RESID 83 (A): CB 15.133 15.133 19.089 -3.956 RESID 83 (A): H 8.349 8.349 7.415 0.934 RESID 84 (S): N 113.400 113.400 114.839 -1.439 RESID 84 (S): HA 4.223 4.223 4.182 0.041 RESID 84 (S): CA 58.724 58.724 61.670 -2.946 RESID 84 (S): CB 60.389 60.389 63.657 -3.268 RESID 84 (S): H 7.833 7.833 7.685 0.148 RESID 85 (F): N 114.599 114.599 117.821 -3.222 RESID 85 (F): HA 4.963 4.963 4.932 0.031 RESID 85 (F): CA 55.880 55.880 57.785 -1.905 RESID 85 (F): CB 38.832 38.832 39.158 -0.326 RESID 85 (F): H 7.496 7.496 7.899 -0.403 RESID 86 (R): N 121.909 121.909 122.090 -0.181 RESID 86 (R): CB 25.880 25.880 29.805 -3.925 RESID 86 (R): H 8.271 8.271 8.439 -0.168 RESID 87 (R): N 117.880 117.880 118.267 -0.387 RESID 87 (R): HA 4.050 4.050 4.070 -0.020 RESID 87 (R): CA 54.220 54.220 58.017 -3.797 RESID 87 (R): CB 25.306 25.306 29.232 -3.926 RESID 87 (R): H 7.910 7.910 8.181 -0.271 RESID 88 (F): N 118.900 118.900 118.502 0.398 RESID 88 (F): HA 4.562 4.562 4.844 -0.282 RESID 88 (F): CA 55.800 55.800 57.496 -1.696 RESID 88 (F): CB 35.200 35.200 39.062 -3.862 RESID 88 (F): H 7.683 7.683 7.639 0.044 RESID 89 (G): N 110.827 110.827 107.625 3.202 RESID 89 (G): CA 41.556 41.556 44.141 -2.585 RESID 89 (G): H 7.753 7.753 7.580 0.173 RESID 90 (P): HA 4.343 4.343 4.506 -0.163 RESID 90 (P): CA 60.550 60.550 63.304 -2.754 RESID 90 (P): CB 29.152 29.152 32.167 -3.015 RESID 91 (L): N 121.283 121.283 117.760 3.523 RESID 91 (L): HA 5.067 5.067 4.353 0.714 RESID 91 (L): CA 52.156 52.156 52.922 -0.766 RESID 91 (L): CB 40.629 40.629 45.224 -4.596 RESID 91 (L): H 8.126 8.126 8.074 0.052 RESID 92 (I): N 116.247 116.247 113.333 2.914 RESID 92 (I): HA 4.364 4.364 4.736 -0.372 RESID 92 (I): CA 56.826 56.826 59.012 -2.186 RESID 92 (I): CB 38.677 38.677 41.377 -2.700 RESID 92 (I): H 7.710 7.710 8.153 -0.443 RESID 93 (V): N 123.750 123.750 119.761 3.989 RESID 93 (V): CB 30.370 30.370 35.144 -4.774 RESID 93 (V): H 8.546 8.546 8.259 0.287 RESID 94 (D): N 125.735 125.735 122.878 2.857 RESID 94 (D): CB 43.406 43.406 43.407 -0.002 RESID 94 (D): H 9.225 9.225 8.769 0.456 RESID 95 (W): N 117.467 117.467 114.360 3.107 RESID 95 (W): H 7.707 7.707 7.656 0.051 RESID 98 (K): N 123.557 123.557 121.954 1.603 RESID 98 (K): HA 3.705 3.705 3.860 -0.155 RESID 98 (K): CA 57.056 57.056 57.200 -0.144 RESID 98 (K): H 7.822 7.822 7.800 0.022 RESID 99 (A): HA 4.117 4.117 3.985 0.132 RESID 99 (A): CA 50.970 50.970 52.834 -1.864 RESID 99 (A): CB 15.188 15.188 17.128 -1.940 RESID 100 (E): N 116.700 116.700 114.031 2.669 RESID 100 (E): HA 4.198 4.198 3.777 0.421 RESID 100 (E): CA 54.314 54.314 57.479 -3.165 RESID 100 (E): H 8.119 8.119 8.367 -0.248 RESID 104 (Y): N 122.500 122.500 118.983 3.517 RESID 104 (Y): H 8.486 8.486 8.342 0.144 RESID 105 (F): N 118.022 118.022 121.062 -3.040 RESID 105 (F): HA 5.030 5.030 4.183 0.847 RESID 105 (F): CA 50.300 50.300 57.773 -7.473 RESID 105 (F): CB 37.016 37.016 39.359 -2.343 RESID 105 (F): H 7.588 7.588 8.940 -1.352 RESID 108 (K): N 117.363 117.363 114.181 3.182 RESID 108 (K): H 8.111 8.111 7.280 0.831 RESID 110 (Y): N 115.171 115.171 117.370 -2.199 RESID 110 (Y): HA 5.311 5.311 4.413 0.898 RESID 110 (Y): CA 51.644 51.644 56.469 -4.825 RESID 110 (Y): H 7.051 7.051 6.721 0.331 RESID 111 (A): N 118.700 118.700 122.309 -3.609 RESID 111 (A): HA 4.326 4.326 4.229 0.097 RESID 111 (A): CA 47.220 47.220 51.093 -3.873 RESID 111 (A): CB 19.236 19.236 22.498 -3.262 RESID 111 (A): H 8.436 8.436 8.951 -0.515 RESID 112 (F): N 114.117 114.117 116.748 -2.631 RESID 112 (F): HA 5.427 5.427 5.286 0.141 RESID 112 (F): CA 52.500 52.500 57.013 -4.513 RESID 112 (F): CB 38.500 38.500 42.017 -3.518 RESID 112 (F): H 9.209 9.209 8.316 0.893 RESID 113 (L): N 120.873 120.873 124.433 -3.560 RESID 113 (L): HA 4.370 4.370 5.114 -0.744 RESID 113 (L): CA 49.200 49.200 53.571 -4.371 RESID 113 (L): CB 38.310 38.310 44.886 -6.576 RESID 113 (L): H 9.245 9.245 9.039 0.206 RESID 114 (L): N 124.400 124.400 123.497 0.903 RESID 114 (L): CB 37.230 37.230 45.949 -8.719 RESID 114 (L): H 8.883 8.883 8.925 -0.042 RESID 115 (F): N 124.600 124.600 117.452 7.148 RESID 115 (F): HA 5.162 5.162 4.941 0.221 RESID 115 (F): CA 56.500 56.500 57.165 -0.665 RESID 115 (F): CB 36.456 36.456 43.040 -6.584 RESID 115 (F): H 8.607 8.607 8.708 -0.101 RESID 116 (Q): N 121.736 121.736 119.273 2.463 RESID 116 (Q): HA 3.997 3.997 4.602 -0.605 RESID 116 (Q): CA 55.601 55.601 56.411 -0.810 RESID 116 (Q): CB 26.912 26.912 30.277 -3.365 RESID 116 (Q): H 8.183 8.183 9.067 -0.884 RESID 117 (D): N 117.409 117.409 117.750 -0.341 RESID 117 (D): HA 5.042 5.042 4.937 0.105 RESID 117 (D): CA 49.600 49.600 53.300 -3.700 RESID 117 (D): CB 41.779 41.779 44.118 -2.339 RESID 117 (D): H 8.982 8.982 7.924 1.058 RESID 118 (E): N 125.844 125.844 120.081 5.763 RESID 118 (E): HA 3.825 3.825 4.254 -0.429 RESID 118 (E): CA 57.140 57.140 58.328 -1.188 RESID 118 (E): H 9.323 9.323 8.695 0.628 RESID 119 (S): N 115.927 115.927 113.240 2.687 RESID 119 (S): CB 60.690 60.690 62.889 -2.199 RESID 119 (S): H 8.950 8.950 8.295 0.655 RESID 120 (S): N 119.663 119.663 118.337 1.326 RESID 120 (S): HA 4.149 4.149 4.297 -0.148 RESID 120 (S): CA 58.700 58.700 60.603 -1.903 RESID 120 (S): CB 60.644 60.644 63.520 -2.876 RESID 120 (S): H 7.714 7.714 7.454 0.260 RESID 121 (V): N 120.000 120.000 117.842 2.158 RESID 121 (V): HA 4.155 4.155 3.389 0.766 RESID 121 (V): CA 58.606 58.606 64.525 -5.919 RESID 121 (V): CB 27.800 27.800 31.037 -3.237 RESID 121 (V): H 7.434 7.434 7.019 0.415 RESID 122 (Q): N 117.037 117.037 120.347 -3.310 RESID 122 (Q): HA 3.693 3.693 4.096 -0.403 RESID 122 (Q): CA 55.360 55.360 58.361 -3.001 RESID 122 (Q): CB 25.100 25.100 28.134 -3.034 RESID 122 (Q): H 7.202 7.202 7.564 -0.362 RESID 123 (A): N 120.136 120.136 120.902 -0.766 RESID 123 (A): HA 4.127 4.127 4.101 0.026 RESID 123 (A): CA 51.920 51.920 54.523 -2.603 RESID 123 (A): CB 15.072 15.072 18.608 -3.536 RESID 123 (A): H 7.235 7.235 7.460 -0.225 RESID 124 (L): N 120.600 120.600 114.032 6.568 RESID 124 (L): HA 2.672 2.672 3.229 -0.557 RESID 124 (L): CA 54.105 54.105 56.138 -2.033 RESID 124 (L): CB 37.712 37.712 41.385 -3.673 RESID 124 (L): H 7.532 7.532 6.765 0.767 RESID 125 (I): N 120.369 120.369 116.517 3.852 RESID 125 (I): HA 3.446 3.446 3.953 -0.507 RESID 125 (I): CA 62.644 62.644 62.194 0.451 RESID 125 (I): CB 34.600 34.600 38.786 -4.186 RESID 125 (I): H 8.089 8.089 7.163 0.926 RESID 126 (D): N 118.733 118.733 119.571 -0.838 RESID 126 (D): HA 4.359 4.359 4.670 -0.311 RESID 126 (D): CA 53.444 53.444 54.691 -1.247 RESID 126 (D): CB 37.500 37.500 41.753 -4.253 RESID 126 (D): H 8.172 8.172 7.758 0.414 RESID 127 (A): N 120.815 120.815 121.467 -0.652 RESID 127 (A): HA 4.473 4.473 4.590 -0.117 RESID 127 (A): CA 49.200 49.200 52.386 -3.186 RESID 127 (A): CB 17.602 17.602 20.043 -2.441 RESID 127 (A): H 7.514 7.514 7.691 -0.177 RESID 128 (C): N 116.900 116.900 116.597 0.303 RESID 128 (C): HA 4.559 4.559 4.837 -0.278 RESID 128 (C): CA 58.550 58.550 56.945 1.605 RESID 128 (C): CB 26.751 26.751 31.417 -4.666 RESID 128 (C): H 7.384 7.384 7.694 -0.310 RESID 129 (I): N 121.600 121.600 119.914 1.686 RESID 129 (I): HA 4.309 4.309 4.375 -0.066 RESID 129 (I): CA 57.200 57.200 61.145 -3.945 RESID 129 (I): CB 36.637 36.637 38.606 -1.969 RESID 129 (I): H 9.127 9.127 8.440 0.687 RESID 130 (E): N 127.148 127.148 120.576 6.572 RESID 130 (E): HA 5.464 5.464 4.841 0.623 RESID 130 (E): CA 51.462 51.462 54.926 -3.464 RESID 130 (E): CB 28.314 28.314 33.177 -4.863 RESID 130 (E): H 8.508 8.508 8.401 0.107 RESID 131 (E): N 127.311 127.311 119.918 7.393 RESID 131 (E): HA 4.571 4.571 4.626 -0.055 RESID 131 (E): CA 52.800 52.800 54.855 -2.055 RESID 131 (E): CB 29.552 29.552 31.768 -2.216 RESID 131 (E): H 9.245 9.245 8.924 0.321 RESID 132 (D): HA 4.324 4.324 4.507 -0.183 RESID 132 (D): CA 52.216 52.216 55.291 -3.075 RESID 132 (D): CB 36.975 36.975 40.595 -3.620 RESID 133 (G): N 104.248 104.248 104.598 -0.350 RESID 133 (G): CA 42.443 42.443 45.159 -2.716 RESID 133 (G): H 8.909 8.909 8.164 0.745 RESID 134 (K): N 122.392 122.392 117.541 4.851 RESID 134 (K): HA 4.450 4.450 4.427 0.023 RESID 134 (K): CA 51.844 51.844 55.724 -3.880 RESID 134 (K): H 7.931 7.931 7.545 0.386 RESID 135 (L): N 121.990 121.990 117.860 4.130 RESID 135 (L): HA 5.127 5.127 4.900 0.227 RESID 135 (L): CA 50.294 50.294 53.459 -3.165 RESID 135 (L): CB 40.538 40.538 46.036 -5.498 RESID 135 (L): H 8.178 8.178 8.014 0.164 RESID 136 (Y): N 117.324 117.324 116.981 0.343 RESID 136 (Y): HA 5.830 5.830 5.649 0.181 RESID 136 (Y): CA 53.600 53.600 57.472 -3.872 RESID 136 (Y): CB 40.320 40.320 43.583 -3.263 RESID 136 (Y): H 9.047 9.047 8.657 0.390 RESID 137 (L): N 122.045 122.045 120.328 1.717 RESID 137 (L): CB 43.737 43.737 46.029 -2.292 RESID 137 (L): H 8.794 8.794 9.071 -0.277 RESID 138 (C): N 121.348 121.348 125.141 -3.793 RESID 138 (C): HA 5.147 5.147 4.941 0.206 RESID 138 (C): CA 56.522 56.522 57.336 -0.814 RESID 138 (C): CB 25.346 25.346 28.011 -2.665 RESID 138 (C): H 8.407 8.407 8.513 -0.106 RESID 139 (V): N 117.725 117.725 119.256 -1.531 RESID 139 (V): HA 4.510 4.510 4.479 0.031 RESID 139 (V): CA 56.660 56.660 59.876 -3.216 RESID 139 (V): H 8.569 8.569 7.753 0.816 RESID 140 (S): N 115.876 115.876 115.004 0.872 RESID 140 (S): HA 5.462 5.462 4.490 0.972 RESID 140 (S): CA 54.160 54.160 58.861 -4.700 RESID 140 (S): CB 63.074 63.074 63.399 -0.325 RESID 140 (S): H 8.381 8.381 8.631 -0.250 RESID 141 (S): N 122.830 122.830 118.979 3.851 RESID 141 (S): H 9.421 9.421 7.918 1.503 RESID 142 (P): HA 4.274 4.274 4.571 -0.296 RESID 142 (P): CA 62.400 62.400 62.512 -0.112 RESID 143 (T): N 103.085 103.085 123.555 -20.470 RESID 143 (T): HA 4.402 4.402 4.634 -0.232 RESID 143 (T): CA 58.600 58.600 61.197 -2.596 RESID 143 (T): CB 67.656 67.656 68.286 -0.630 RESID 143 (T): H 7.621 7.621 8.264 -0.643 RESID 144 (I): N 125.180 125.180 120.048 5.132 RESID 144 (I): HA 4.304 4.304 3.646 0.658 RESID 144 (I): CA 57.040 57.040 63.554 -6.514 RESID 144 (I): CB 36.000 36.000 37.200 -1.200 RESID 144 (I): H 7.588 7.588 8.421 -0.833 RESID 145 (K): N 125.600 125.600 119.393 6.207 RESID 145 (K): HA 4.526 4.526 4.521 0.005 RESID 145 (K): CA 51.000 51.000 54.984 -3.985 RESID 145 (K): CB 29.939 29.939 35.401 -5.462 RESID 145 (K): H 8.381 8.381 7.660 0.721 RESID 146 (D): N 123.190 123.190 123.441 -0.251 RESID 146 (D): HA 3.844 3.844 4.643 -0.799 RESID 146 (D): CA 52.156 52.156 55.477 -3.321 RESID 146 (D): CB 36.184 36.184 41.098 -4.914 RESID 146 (D): H 8.848 8.848 8.547 0.301 RESID 147 (K): N 122.837 122.837 121.313 1.524 RESID 147 (K): H 8.767 8.767 8.082 0.685 RESID 148 (P): CB 28.212 28.212 32.594 -4.382 RESID 149 (V): N 124.051 124.051 114.565 9.486 RESID 149 (V): HA 5.130 5.130 4.662 0.468 RESID 149 (V): CA 56.522 56.522 59.641 -3.119 RESID 149 (V): CB 29.926 29.926 33.877 -3.951 RESID 149 (V): H 9.184 9.184 8.983 0.201 RESID 150 (Q): N 124.542 124.542 121.716 2.826 RESID 150 (Q): CB 26.000 26.000 30.173 -4.173 RESID 150 (Q): H 8.712 8.712 8.174 0.538 RESID 151 (I): N 128.463 128.463 120.447 8.016 RESID 151 (I): CB 34.800 34.800 42.356 -7.556 RESID 151 (I): H 8.605 8.605 8.457 0.148 RESID 152 (R): N 125.470 125.470 124.504 0.966 RESID 152 (R): HA 5.306 5.306 4.780 0.526 RESID 152 (R): CA 49.760 49.760 53.828 -4.068 RESID 152 (R): H 9.426 9.426 8.568 0.858 RESID 153 (P): HA 5.169 5.169 4.899 0.270 RESID 153 (P): CA 58.800 58.800 62.212 -3.412 RESID 153 (P): CB 30.312 30.312 32.748 -2.436 RESID 154 (W): N 124.495 124.495 121.691 2.804 RESID 154 (W): HA 5.136 5.136 4.718 0.418 RESID 154 (W): CA 53.100 53.100 56.832 -3.732 RESID 154 (W): H 10.817 10.817 8.071 2.746 RESID 155 (N): N 128.500 128.500 119.378 9.122 RESID 155 (N): HA 4.526 4.526 5.216 -0.690 RESID 155 (N): CA 49.280 49.280 51.510 -2.230 RESID 155 (N): CB 35.330 35.330 40.983 -5.653 RESID 155 (N): H 8.287 8.287 7.776 0.511 RESID 156 (L): N 124.100 124.100 121.943 2.157 RESID 156 (L): HA 4.241 4.241 4.679 -0.438 RESID 156 (L): CA 53.940 53.940 54.832 -0.892 RESID 156 (L): CB 38.056 38.056 39.502 -1.446 RESID 156 (L): H 8.416 8.416 8.279 0.137 RESID 157 (S): N 112.800 112.800 116.526 -3.726 RESID 157 (S): HA 4.323 4.323 4.721 -0.398 RESID 157 (S): CA 57.180 57.180 58.245 -1.065 RESID 157 (S): CB 59.800 59.800 64.895 -5.095 RESID 157 (S): H 8.655 8.655 8.054 0.601 RESID 158 (D): N 119.308 119.308 119.541 -0.233 RESID 158 (D): HA 4.976 4.976 5.117 -0.141 RESID 158 (D): CA 52.200 52.200 54.389 -2.189 RESID 158 (D): CB 37.330 37.330 44.266 -6.936 RESID 158 (D): H 7.825 7.825 8.218 -0.393 RESID 159 (S): N 111.663 111.663 114.435 -2.772 RESID 159 (S): HA 4.532 4.532 4.821 -0.289 RESID 159 (S): CA 57.400 57.400 58.671 -1.271 RESID 159 (S): CB 61.000 61.000 65.436 -4.436 RESID 159 (S): H 7.715 7.715 8.624 -0.909 RESID 160 (D): N 118.997 118.997 119.113 -0.116 RESID 160 (D): HA 5.342 5.342 4.865 0.477 RESID 160 (D): CA 51.400 51.400 53.501 -2.101 RESID 160 (D): CB 43.560 43.560 43.809 -0.249 RESID 160 (D): H 7.428 7.428 7.832 -0.404 RESID 161 (F): N 120.784 120.784 117.881 2.903 RESID 161 (F): CB 38.388 38.388 43.253 -4.865 RESID 161 (F): H 8.805 8.805 8.485 0.320 RESID 162 (V): N 128.592 128.592 123.189 5.403 RESID 162 (V): HA 3.926 3.926 4.322 -0.396 RESID 162 (V): CA 58.800 58.800 60.823 -2.023 RESID 162 (V): CB 28.600 28.600 34.633 -6.033 RESID 162 (V): H 8.126 8.126 7.409 0.717 RESID 163 (M): N 127.730 127.730 125.241 2.489 RESID 163 (M): HA 3.923 3.923 4.621 -0.698 RESID 163 (M): CA 53.600 53.600 55.862 -2.262 RESID 163 (M): CB 31.680 31.680 33.796 -2.116 RESID 163 (M): H 7.323 7.323 8.742 -1.419 RESID 164 (D): N 116.137 116.137 117.157 -1.020 RESID 164 (D): CB 38.550 38.550 42.242 -3.692 RESID 164 (D): H 7.829 7.829 7.844 -0.015 RESID 166 (S): N 115.763 115.763 115.044 0.719 RESID 166 (S): HA 4.296 4.296 4.534 -0.238 RESID 166 (S): CA 56.444 56.444 57.810 -1.366 RESID 166 (S): H 8.412 8.412 8.573 -0.161 RESID 167 (Q): N 120.474 120.474 122.065 -1.591 RESID 167 (Q): CB 26.384 26.384 28.872 -2.488 RESID 167 (Q): H 7.057 7.057 7.683 -0.626 RESID 168 (P): HA 4.298 4.298 4.330 -0.032 RESID 168 (P): CA 58.851 58.851 63.020 -4.169 RESID 168 (P): CB 29.022 29.022 32.225 -3.203 RESID 169 (L): N 122.858 122.858 121.226 1.632 RESID 169 (L): HA 3.880 3.880 4.559 -0.679 RESID 169 (L): CA 51.825 51.825 54.620 -2.795 RESID 169 (L): CB 37.644 37.644 44.860 -7.216 RESID 169 (L): H 8.276 8.276 8.138 0.138 RESID 170 (D): N 125.147 125.147 126.482 -1.335 RESID 170 (D): HA 5.034 5.034 5.004 0.030 RESID 170 (D): CA 46.658 46.658 51.662 -5.004 RESID 170 (D): CB 39.500 39.500 43.264 -3.764 RESID 170 (D): H 8.526 8.526 8.558 -0.032 RESID 171 (P): HA 4.185 4.185 4.305 -0.120 RESID 171 (P): CA 61.991 61.991 64.404 -2.413 RESID 172 (R): N 114.400 114.400 115.512 -1.112 RESID 172 (R): HA 4.151 4.151 4.149 0.002 RESID 172 (R): CA 54.264 54.264 56.176 -1.913 RESID 172 (R): CB 26.100 26.100 29.484 -3.384 RESID 172 (R): H 8.021 8.021 8.330 -0.309 RESID 173 (K): N 116.709 116.709 116.905 -0.196 RESID 173 (K): HA 3.399 3.399 3.758 -0.359 RESID 173 (K): CA 52.241 52.241 54.843 -2.602 RESID 173 (K): CB 30.412 30.412 32.900 -2.488 RESID 173 (K): H 7.503 7.503 7.911 -0.408 RESID 174 (T): N 116.000 116.000 115.485 0.515 RESID 174 (T): HA 5.575 5.575 5.219 0.356 RESID 174 (T): CA 58.370 58.370 61.710 -3.340 RESID 174 (T): CB 66.440 66.440 72.077 -5.637 RESID 174 (T): H 7.021 7.021 7.062 -0.041 RESID 175 (I): N 118.745 118.745 123.575 -4.830 RESID 175 (I): HA 5.235 5.235 4.756 0.479 RESID 175 (I): CA 56.456 56.456 59.325 -2.869 RESID 175 (I): CB 36.360 36.360 41.720 -5.360 RESID 175 (I): H 9.553 9.553 9.151 0.402 RESID 176 (F): N 123.502 123.502 127.046 -3.544 RESID 176 (F): HA 5.018 5.018 4.862 0.156 RESID 176 (F): CA 53.856 53.856 55.217 -1.361 RESID 176 (F): CB 38.872 38.872 42.446 -3.574 RESID 176 (F): H 9.532 9.532 8.189 1.343 RESID 177 (V): N 126.300 126.300 124.985 1.315 RESID 177 (V): CB 29.400 29.400 35.119 -5.719 RESID 177 (V): H 8.203 8.203 8.086 0.117 RESID 178 (G): N 113.435 113.435 112.390 1.045 RESID 178 (G): CA 41.712 41.712 43.193 -1.481 RESID 178 (G): H 9.187 9.187 8.262 0.925 RESID 179 (G): N 110.967 110.967 108.008 2.959 RESID 179 (G): CA 42.900 42.900 45.054 -2.154 RESID 179 (G): H 8.183 8.183 8.717 -0.534 RESID 180 (V): N 119.877 119.877 118.064 1.813 RESID 180 (V): HA 3.369 3.369 4.319 -0.950 RESID 180 (V): CA 57.674 57.674 59.870 -2.196 RESID 180 (V): CB 29.469 29.469 31.279 -1.810 RESID 180 (V): H 6.851 6.851 7.631 -0.780 RESID 184 (L): N 120.827 120.827 115.779 5.048 RESID 184 (L): HA 3.971 3.971 4.205 -0.234 RESID 184 (L): CA 53.100 53.100 55.209 -2.109 RESID 184 (L): CB 39.912 39.912 42.104 -2.192 RESID 184 (L): H 7.551 7.551 7.307 0.244 RESID 185 (R): N 123.737 123.737 117.698 6.039 RESID 185 (R): HA 4.535 4.535 3.869 0.666 RESID 185 (R): CA 52.600 52.600 55.961 -3.361 RESID 185 (R): H 8.489 8.489 7.846 0.643 RESID 186 (A): N 125.300 125.300 125.090 0.210 RESID 186 (A): HA 3.637 3.637 3.971 -0.334 RESID 186 (A): CA 53.700 53.700 54.804 -1.104 RESID 186 (A): CB 14.628 14.628 18.886 -4.258 RESID 186 (A): H 8.729 8.729 8.657 0.072 RESID 187 (V): N 115.513 115.513 118.075 -2.562 RESID 187 (V): HA 3.045 3.045 2.830 0.215 RESID 187 (V): CA 60.352 60.352 65.772 -5.420 RESID 187 (V): CB 27.370 27.370 31.441 -4.071 RESID 187 (V): H 8.821 8.821 7.981 0.840 RESID 188 (E): N 120.347 120.347 118.448 1.899 RESID 188 (E): HA 3.681 3.681 3.945 -0.264 RESID 188 (E): CA 55.270 55.270 58.596 -3.326 RESID 188 (E): H 6.242 6.242 7.674 -1.432 RESID 189 (L): N 119.337 119.337 121.021 -1.684 RESID 189 (L): HA 3.778 3.778 4.040 -0.262 RESID 189 (L): CA 54.688 54.688 57.346 -2.658 RESID 189 (L): CB 37.744 37.744 41.812 -4.068 RESID 189 (L): H 7.636 7.636 7.990 -0.354 RESID 190 (A): N 118.085 118.085 121.329 -3.244 RESID 190 (A): HA 3.663 3.663 4.020 -0.357 RESID 190 (A): CA 52.445 52.445 54.894 -2.449 RESID 190 (A): CB 15.400 15.400 18.537 -3.137 RESID 190 (A): H 8.230 8.230 7.369 0.861 RESID 191 (M): N 115.808 115.808 116.849 -1.041 RESID 191 (M): HA 3.965 3.965 4.281 -0.316 RESID 191 (M): CA 55.656 55.656 57.063 -1.407 RESID 191 (M): CB 28.888 28.888 31.888 -3.000 RESID 191 (M): H 7.938 7.938 7.481 0.457 RESID 192 (I): N 120.537 120.537 120.297 0.240 RESID 192 (I): HA 3.637 3.637 3.909 -0.272 RESID 192 (I): CA 62.175 62.175 65.051 -2.876 RESID 192 (I): CB 35.991 35.991 37.941 -1.950 RESID 192 (I): H 8.304 8.304 7.638 0.666 RESID 193 (M): N 115.619 115.619 116.967 -1.348 RESID 193 (M): HA 4.426 4.426 4.542 -0.116 RESID 193 (M): CA 54.156 54.156 56.480 -2.324 RESID 193 (M): CB 28.556 28.556 31.527 -2.971 RESID 193 (M): H 7.742 7.742 7.686 0.056 RESID 194 (D): N 122.357 122.357 119.020 3.337 RESID 194 (D): HA 4.329 4.329 4.732 -0.403 RESID 194 (D): CA 55.200 55.200 56.065 -0.865 RESID 194 (D): CB 39.850 39.850 41.076 -1.226 RESID 194 (D): H 8.895 8.895 7.930 0.965 RESID 195 (R): N 118.759 118.759 119.099 -0.340 RESID 195 (R): HA 4.030 4.030 4.344 -0.314 RESID 195 (R): CA 55.629 55.629 57.182 -1.554 RESID 195 (R): CB 26.909 26.909 30.600 -3.691 RESID 195 (R): H 7.901 7.901 7.386 0.515 RESID 196 (L): N 117.379 117.379 118.582 -1.203 RESID 196 (L): HA 3.876 3.876 4.245 -0.369 RESID 196 (L): CA 54.184 54.184 55.764 -1.581 RESID 196 (L): CB 39.517 39.517 42.613 -3.096 RESID 196 (L): H 7.296 7.296 7.959 -0.663 RESID 197 (Y): N 114.500 114.500 115.750 -1.250 RESID 197 (Y): HA 4.883 4.883 4.606 0.277 RESID 197 (Y): CA 54.949 54.949 58.358 -3.409 RESID 197 (Y): CB 39.000 39.000 40.710 -1.710 RESID 197 (Y): H 8.043 8.043 7.690 0.353 RESID 198 (G): N 110.963 110.963 108.027 2.936 RESID 198 (G): CA 41.400 41.400 45.495 -4.095 RESID 198 (G): H 8.175 8.175 8.079 0.096 RESID 199 (G): N 99.575 99.575 106.038 -6.463 RESID 199 (G): CA 44.301 44.301 45.752 -1.451 RESID 199 (G): H 7.858 7.858 8.690 -0.832 RESID 200 (V): N 121.490 121.490 118.912 2.578 RESID 200 (V): HA 3.786 3.786 3.971 -0.185 RESID 200 (V): CA 61.540 61.540 63.712 -2.172 RESID 200 (V): H 8.190 8.190 7.553 0.637 RESID 201 (C): N 120.400 120.400 121.161 -0.761 RESID 201 (C): HA 5.031 5.031 4.814 0.217 RESID 201 (C): CA 53.600 53.600 57.336 -3.736 RESID 201 (C): CB 26.706 26.706 30.870 -4.164 RESID 201 (C): H 9.276 9.276 8.735 0.541 RESID 202 (Y): N 127.221 127.221 122.105 5.116 RESID 202 (Y): HA 5.293 5.293 4.833 0.460 RESID 202 (Y): CA 54.200 54.200 57.749 -3.549 RESID 202 (Y): CB 39.700 39.700 41.913 -2.212 RESID 202 (Y): H 7.854 7.854 7.710 0.144 RESID 203 (A): N 128.063 128.063 124.353 3.710 RESID 203 (A): CB 20.893 20.893 22.383 -1.490 RESID 203 (A): H 8.249 8.249 7.577 0.672 RESID 204 (G): N 106.826 106.826 106.351 0.475 RESID 204 (G): CA 41.300 41.300 45.833 -4.533 RESID 204 (G): H 8.896 8.896 8.142 0.754 RESID 205 (I): N 121.973 121.973 119.574 2.399 RESID 205 (I): HA 3.636 3.636 4.499 -0.863 RESID 205 (I): CA 53.824 53.824 60.062 -6.238 RESID 205 (I): CB 36.219 36.219 39.412 -3.193 RESID 205 (I): H 8.983 8.983 8.144 0.839 RESID 206 (D): N 129.096 129.096 129.201 -0.105 RESID 206 (D): CB 37.356 37.356 41.548 -4.192 RESID 206 (D): H 8.867 8.867 8.320 0.547 RESID 207 (T): N 112.733 112.733 117.817 -5.084 RESID 207 (T): CB 69.138 69.138 71.966 -2.829 RESID 207 (T): H 8.198 8.198 7.808 0.390 RESID 208 (D): N 122.752 122.752 120.863 1.889 RESID 208 (D): CB 38.600 38.600 43.918 -5.318 RESID 208 (D): H 8.705 8.705 8.120 0.585 RESID 209 (P): HA 4.385 4.385 4.445 -0.060 RESID 209 (P): CA 61.536 61.536 64.061 -2.525 RESID 210 (E): N 117.877 117.877 116.886 0.991 RESID 210 (E): HA 4.312 4.312 4.295 0.017 RESID 210 (E): CA 55.400 55.400 57.848 -2.448 RESID 210 (E): CB 27.400 27.400 31.633 -4.233 RESID 210 (E): H 7.912 7.912 8.272 -0.360 RESID 211 (L): N 118.725 118.725 112.144 6.581 RESID 211 (L): HA 4.475 4.475 4.285 0.190 RESID 211 (L): CA 51.300 51.300 56.363 -5.063 RESID 211 (L): H 9.869 9.869 8.509 1.360 RESID 212 (K): N 120.489 120.489 118.789 1.700 RESID 212 (K): HA 4.166 4.166 4.173 -0.007 RESID 212 (K): CA 53.370 53.370 57.284 -3.914 RESID 212 (K): H 8.177 8.177 8.039 0.138 RESID 213 (Y): N 119.084 119.084 116.179 2.905 RESID 213 (Y): H 7.624 7.624 7.077 0.547 RESID 214 (P): HA 4.526 4.526 4.377 0.149 RESID 214 (P): CA 60.514 60.514 63.267 -2.753 RESID 215 (K): N 119.227 119.227 123.783 -4.556 RESID 215 (K): HA 4.380 4.380 4.243 0.137 RESID 215 (K): CA 52.600 52.600 55.428 -2.828 RESID 215 (K): CB 30.856 30.856 33.333 -2.477 RESID 215 (K): H 8.486 8.486 8.373 0.113 RESID 216 (G): N 108.763 108.763 106.721 2.042 RESID 216 (G): CA 42.800 42.800 45.612 -2.812 RESID 216 (G): H 8.239 8.239 8.586 -0.347 RESID 217 (A): N 121.000 121.000 120.361 0.639 RESID 217 (A): HA 4.959 4.959 4.543 0.416 RESID 217 (A): CA 47.923 47.923 50.531 -2.608 RESID 217 (A): CB 20.406 20.406 21.666 -1.260 RESID 217 (A): H 7.579 7.579 7.319 0.260 RESID 218 (G): N 106.354 106.354 107.236 -0.882 RESID 218 (G): CA 42.433 42.433 43.507 -1.074 RESID 218 (G): H 8.564 8.564 8.552 0.012 RESID 219 (R): N 118.822 118.822 117.598 1.224 RESID 219 (R): HA 5.571 5.571 5.473 0.098 RESID 219 (R): CA 51.556 51.556 54.563 -3.007 RESID 219 (R): CB 32.156 32.156 34.369 -2.213 RESID 219 (R): H 9.130 9.130 8.911 0.219 RESID 220 (V): N 118.600 118.600 119.828 -1.228 RESID 220 (V): CB 31.980 31.980 36.666 -4.686 RESID 220 (V): H 8.255 8.255 8.368 -0.113 RESID 221 (A): N 129.942 129.942 126.236 3.706 RESID 221 (A): HA 5.255 5.255 5.334 -0.079 RESID 221 (A): CA 47.541 47.541 49.645 -2.104 RESID 221 (A): CB 19.670 19.670 22.792 -3.122 RESID 221 (A): H 9.174 9.174 8.933 0.241 RESID 222 (F): N 120.412 120.412 119.344 1.068 RESID 222 (F): HA 5.576 5.576 5.190 0.386 RESID 222 (F): CA 53.756 53.756 56.833 -3.077 RESID 222 (F): CB 40.012 40.012 43.212 -3.200 RESID 222 (F): H 8.593 8.593 8.380 0.213 RESID 223 (S): N 113.626 113.626 115.139 -1.513 RESID 223 (S): HA 4.571 4.571 4.474 0.097 RESID 223 (S): CA 54.656 54.656 59.682 -5.026 RESID 223 (S): CB 61.500 61.500 63.872 -2.372 RESID 223 (S): H 10.174 10.174 8.906 1.268 RESID 224 (N): N 116.627 116.627 118.250 -1.623 RESID 224 (N): HA 5.065 5.065 4.988 0.077 RESID 224 (N): CA 49.080 49.080 52.780 -3.700 RESID 224 (N): CB 39.400 39.400 41.090 -1.690 RESID 224 (N): H 7.408 7.408 7.984 -0.576 RESID 226 (Q): N 119.285 119.285 119.458 -0.173 RESID 226 (Q): HA 3.963 3.963 4.170 -0.207 RESID 226 (Q): CA 56.956 56.956 58.650 -1.694 RESID 226 (Q): CB 24.619 24.619 28.135 -3.516 RESID 226 (Q): H 8.333 8.333 8.571 -0.238 RESID 227 (S): N 119.603 119.603 114.964 4.639 RESID 227 (S): HA 3.980 3.980 4.081 -0.101 RESID 227 (S): CA 59.900 59.900 60.818 -0.918 RESID 227 (S): H 8.552 8.552 7.831 0.721 RESID 228 (Y): N 119.238 119.238 123.289 -4.051 RESID 228 (Y): HA 3.092 3.092 3.720 -0.628 RESID 228 (Y): CA 57.647 57.647 60.603 -2.956 RESID 228 (Y): CB 35.000 35.000 38.426 -3.426 RESID 228 (Y): H 6.406 6.406 7.324 -0.918 RESID 229 (I): N 117.976 117.976 114.978 2.998 RESID 229 (I): HA 3.305 3.305 3.416 -0.111 RESID 229 (I): CA 59.555 59.555 61.891 -2.336 RESID 229 (I): CB 33.770 33.770 36.947 -3.177 RESID 229 (I): H 8.335 8.335 7.494 0.841 RESID 230 (A): N 125.103 125.103 120.353 4.750 RESID 230 (A): HA 3.843 3.843 4.218 -0.375 RESID 230 (A): CA 51.974 51.974 53.671 -1.697 RESID 230 (A): CB 14.870 14.870 18.321 -3.451 RESID 230 (A): H 7.846 7.846 7.312 0.534 RESID 231 (A): N 121.300 121.300 120.868 0.432 RESID 231 (A): HA 2.892 2.892 3.637 -0.745 RESID 231 (A): CA 51.377 51.377 53.481 -2.104 RESID 231 (A): CB 15.256 15.256 19.274 -4.018 RESID 231 (A): H 7.089 7.089 7.120 -0.031 RESID 232 (I): N 110.635 110.635 111.094 -0.459 RESID 232 (I): HA 3.606 3.606 4.315 -0.709 RESID 232 (I): CA 59.771 59.771 60.131 -0.360 RESID 232 (I): CB 34.000 34.000 37.495 -3.495 RESID 232 (I): H 7.622 7.622 7.179 0.443 RESID 233 (S): N 116.296 116.296 116.721 -0.425 RESID 233 (S): HA 4.114 4.114 4.272 -0.158 RESID 233 (S): CA 57.670 57.670 59.738 -2.068 RESID 233 (S): CB 59.844 59.844 63.931 -4.088 RESID 233 (S): H 7.870 7.870 7.812 0.058 RESID 234 (A): N 124.630 124.630 122.204 2.426 RESID 234 (A): HA 4.325 4.325 4.524 -0.199 RESID 234 (A): CA 50.156 50.156 51.688 -1.532 RESID 234 (A): CB 15.990 15.990 20.591 -4.601 RESID 234 (A): H 7.149 7.149 7.077 0.072 RESID 235 (R): N 114.759 114.759 120.055 -5.296 RESID 235 (R): HA 3.765 3.765 3.931 -0.166 RESID 235 (R): CA 57.750 57.750 57.995 -0.244 RESID 235 (R): CB 26.700 26.700 30.623 -3.923 RESID 235 (R): H 7.422 7.422 8.478 -1.056 RESID 236 (F): N 117.014 117.014 116.215 0.799 RESID 236 (F): HA 5.663 5.663 5.285 0.378 RESID 236 (F): CA 52.925 52.925 56.424 -3.499 RESID 236 (F): CB 38.604 38.604 40.151 -1.547 RESID 236 (F): H 8.421 8.421 7.685 0.736 RESID 237 (V): N 120.780 120.780 121.037 -0.257 RESID 237 (V): HA 4.319 4.319 4.522 -0.203 RESID 237 (V): CA 57.200 57.200 60.553 -3.353 RESID 237 (V): CB 32.790 32.790 32.776 0.014 RESID 237 (V): H 8.742 8.742 7.928 0.814 RESID 238 (Q): N 126.744 126.744 120.218 6.526 RESID 238 (Q): HA 4.413 4.413 4.579 -0.166 RESID 238 (Q): CA 51.800 51.800 55.825 -4.024 RESID 238 (Q): CB 24.970 24.970 29.733 -4.763 RESID 238 (Q): H 8.605 8.605 8.320 0.285 RESID 239 (L): N 128.655 128.655 126.204 2.451 RESID 239 (L): HA 4.278 4.278 4.750 -0.472 RESID 239 (L): CA 51.400 51.400 54.922 -3.522 RESID 239 (L): CB 38.950 38.950 43.457 -4.507 RESID 239 (L): H 9.109 9.109 8.401 0.708 RESID 240 (Q): N 123.073 123.073 121.067 2.006 RESID 240 (Q): HA 5.158 5.158 4.829 0.329 RESID 240 (Q): CA 51.336 51.336 54.933 -3.597 RESID 240 (Q): CB 27.440 27.440 33.167 -5.727 RESID 240 (Q): H 7.914 7.914 8.584 -0.670 RESID 241 (H): N 124.563 124.563 119.131 5.432 RESID 241 (H): HA 4.474 4.474 4.687 -0.213 RESID 241 (H): CA 53.544 53.544 55.963 -2.419 RESID 241 (H): CB 29.380 29.380 31.772 -2.392 RESID 241 (H): H 8.410 8.410 8.820 -0.410 RESID 243 (E): HA 4.184 4.184 4.060 0.124 RESID 243 (E): CA 53.556 53.556 58.786 -5.230 RESID 244 (I): N 122.000 122.000 117.446 4.554 RESID 244 (I): CB 34.812 34.812 42.062 -7.250 RESID 244 (I): H 8.175 8.175 7.367 0.807 RESID 245 (D): N 128.457 128.457 125.144 3.313 RESID 245 (D): HA 5.239 5.239 5.332 -0.093 RESID 245 (D): CA 50.399 50.399 53.493 -3.094 RESID 245 (D): CB 38.200 38.200 43.171 -4.971 RESID 245 (D): H 8.367 8.367 8.449 -0.082 RESID 246 (K): N 124.528 124.528 122.844 1.684 RESID 246 (K): HA 4.604 4.604 4.716 -0.112 RESID 246 (K): CA 51.500 51.500 55.153 -3.653 RESID 246 (K): CB 33.700 33.700 36.832 -3.132 RESID 246 (K): H 8.604 8.604 8.496 0.108 RESID 247 (R): N 127.781 127.781 119.529 8.252 RESID 247 (R): HA 4.817 4.817 5.408 -0.591 RESID 247 (R): CA 53.000 53.000 54.699 -1.699 RESID 247 (R): CB 28.125 28.125 33.548 -5.423 RESID 247 (R): H 8.563 8.563 8.419 0.144 RESID 248 (V): N 121.150 121.150 118.364 2.786 RESID 248 (V): HA 4.909 4.909 4.423 0.486 RESID 248 (V): CA 56.105 56.105 61.096 -4.991 RESID 248 (V): CB 30.376 30.376 36.523 -6.147 RESID 248 (V): H 9.122 9.122 8.570 0.552 RESID 249 (E): N 121.810 121.810 123.791 -1.981 RESID 249 (E): HA 5.024 5.024 4.852 0.172 RESID 249 (E): CA 51.188 51.188 54.913 -3.725 RESID 249 (E): CB 29.344 29.344 31.491 -2.147 RESID 249 (E): H 8.178 8.178 8.069 0.109 RESID 250 (V): N 124.485 124.485 120.397 4.088 RESID 250 (V): HA 5.101 5.101 5.127 -0.026 RESID 250 (V): CA 57.286 57.286 59.241 -1.955 RESID 250 (V): CB 30.926 30.926 35.913 -4.987 RESID 250 (V): H 9.034 9.034 8.013 1.021 RESID 251 (K): N 123.500 123.500 118.070 5.430 RESID 251 (K): HA 4.954 4.954 4.837 0.117 RESID 251 (K): CA 50.134 50.134 53.459 -3.325 RESID 251 (K): CB 31.500 31.500 32.421 -0.921 RESID 251 (K): H 8.909 8.909 8.362 0.547 RESID 252 (P): HA 4.559 4.559 4.589 -0.030 RESID 252 (P): CA 61.000 61.000 63.520 -2.520 RESID 252 (P): CB 29.156 29.156 31.870 -2.714 RESID 253 (Y): N 124.363 124.363 126.483 -2.120 RESID 253 (Y): HA 4.433 4.433 4.478 -0.045 RESID 253 (Y): CA 56.244 56.244 57.642 -1.397 RESID 253 (Y): CB 37.156 37.156 39.805 -2.649 RESID 253 (Y): H 8.558 8.558 8.430 0.128 RESID 254 (V): HA 3.956 3.956 4.518 -0.562 RESID 254 (V): CA 58.105 58.105 60.921 -2.816 RESID 254 (V): CB 29.956 29.956 33.699 -3.743 N HA C CA CB H RESID 58 (E): 4.319 ----- ----- ----- ----- -0.284 RESID 59 (R): 2.739 ----- ----- ----- ----- 0.689 RESID 60 (V): 3.201 -0.309 ----- -2.631 -5.233 -0.199 RESID 61 (E): 0.641 -0.243 ----- -1.859 -4.176 0.075 RESID 62 (R): ----- ----- ----- ----- -1.712 ----- RESID 63 (Y): -0.476 0.135 ----- -2.029 -1.262 0.682 RESID 64 (S): -2.405 ----- ----- ----- ----- 0.327 RESID 65 (R): 5.264 -0.163 ----- -0.268 -1.276 0.432 RESID 66 (K): 2.034 0.086 ----- -3.229 ----- 0.533 RESID 67 (V): 10.635 -0.602 ----- -2.162 -3.192 0.619 RESID 68 (F): 3.744 ----- ----- ----- -4.687 -1.477 RESID 69 (V): -0.485 0.359 ----- -2.972 -5.226 -0.594 RESID 70 (G): -5.467 ----- ----- ----- ----- 0.939 RESID 71 (G): -0.929 ----- ----- -2.261 ----- -0.873 RESID 72 (L): ----- -0.761 ----- -1.948 ----- ----- RESID 74 (P): ----- 1.151 ----- -2.257 ----- ----- RESID 75 (D): -2.352 -0.077 ----- -7.139 -4.337 0.242 RESID 76 (I): 0.317 ----- ----- ----- -0.238 -0.805 RESID 77 (D): -0.570 0.038 ----- -5.726 -3.675 -0.197 RESID 78 (E): -3.506 -0.116 ----- -2.649 0.194 -0.368 RESID 79 (D): 3.598 -0.093 ----- -2.480 -4.243 -0.186 RESID 80 (E): 3.898 -0.088 ----- -3.423 -2.748 -0.119 RESID 81 (I): 10.209 -0.707 ----- -0.111 -2.640 0.849 RESID 82 (T): -0.077 -0.556 ----- -0.418 -3.391 0.834 RESID 83 (A): -0.706 -0.594 ----- -1.427 -3.956 0.934 RESID 84 (S): -1.439 0.041 ----- -2.946 -3.268 0.148 RESID 85 (F): -3.222 0.031 ----- -1.905 -0.326 -0.403 RESID 86 (R): -0.181 ----- ----- ----- -3.925 -0.168 RESID 87 (R): -0.387 -0.020 ----- -3.797 -3.926 -0.271 RESID 88 (F): 0.398 -0.282 ----- -1.696 -3.862 0.044 RESID 89 (G): 3.202 ----- ----- -2.585 ----- 0.173 RESID 90 (P): ----- -0.163 ----- -2.754 -3.015 ----- RESID 91 (L): 3.523 0.714 ----- -0.766 -4.596 0.052 RESID 92 (I): 2.914 -0.372 ----- -2.186 -2.700 -0.443 RESID 93 (V): 3.989 ----- ----- ----- -4.774 0.287 RESID 94 (D): 2.857 ----- ----- ----- -0.002 0.456 RESID 95 (W): 3.107 ----- ----- ----- ----- 0.051 RESID 98 (K): 1.603 -0.155 ----- -0.144 ----- 0.022 RESID 99 (A): ----- 0.132 ----- -1.864 -1.940 ----- RESID 100 (E): 2.669 0.421 ----- -3.165 ----- -0.248 RESID 104 (Y): 3.517 ----- ----- ----- ----- 0.144 RESID 105 (F): -3.040 0.847 ----- -7.473 -2.343 -1.352 RESID 108 (K): 3.182 ----- ----- ----- ----- 0.831 RESID 110 (Y): -2.199 0.898 ----- -4.825 ----- 0.331 RESID 111 (A): -3.609 0.097 ----- -3.873 -3.262 -0.515 RESID 112 (F): -2.631 0.141 ----- -4.513 -3.518 0.893 RESID 113 (L): -3.560 -0.744 ----- -4.371 -6.576 0.206 RESID 114 (L): 0.903 ----- ----- ----- -8.719 -0.042 RESID 115 (F): 7.148 0.221 ----- -0.665 -6.584 -0.101 RESID 116 (Q): 2.463 -0.605 ----- -0.810 -3.365 -0.884 RESID 117 (D): -0.341 0.105 ----- -3.700 -2.339 1.058 RESID 118 (E): 5.763 -0.429 ----- -1.188 ----- 0.628 RESID 119 (S): 2.687 ----- ----- ----- -2.199 0.655 RESID 120 (S): 1.326 -0.148 ----- -1.903 -2.876 0.260 RESID 121 (V): 2.158 0.766 ----- -5.919 -3.237 0.415 RESID 122 (Q): -3.310 -0.403 ----- -3.001 -3.034 -0.362 RESID 123 (A): -0.766 0.026 ----- -2.603 -3.536 -0.225 RESID 124 (L): 6.568 -0.557 ----- -2.033 -3.673 0.767 RESID 125 (I): 3.852 -0.507 ----- 0.451 -4.186 0.926 RESID 126 (D): -0.838 -0.311 ----- -1.247 -4.253 0.414 RESID 127 (A): -0.652 -0.117 ----- -3.186 -2.441 -0.177 RESID 128 (C): 0.303 -0.278 ----- 1.605 -4.666 -0.310 RESID 129 (I): 1.686 -0.066 ----- -3.945 -1.969 0.687 RESID 130 (E): 6.572 0.623 ----- -3.464 -4.863 0.107 RESID 131 (E): 7.393 -0.055 ----- -2.055 -2.216 0.321 RESID 132 (D): ----- -0.183 ----- -3.075 -3.620 ----- RESID 133 (G): -0.350 ----- ----- -2.716 ----- 0.745 RESID 134 (K): 4.851 0.023 ----- -3.880 ----- 0.386 RESID 135 (L): 4.130 0.227 ----- -3.165 -5.498 0.164 RESID 136 (Y): 0.343 0.181 ----- -3.872 -3.263 0.390 RESID 137 (L): 1.717 ----- ----- ----- -2.292 -0.277 RESID 138 (C): -3.793 0.206 ----- -0.814 -2.665 -0.106 RESID 139 (V): -1.531 0.031 ----- -3.216 ----- 0.816 RESID 140 (S): 0.872 0.972 ----- -4.700 -0.325 -0.250 RESID 141 (S): 3.851 ----- ----- ----- ----- 1.503 RESID 142 (P): ----- -0.296 ----- -0.112 ----- ----- RESID 143 (T): -20.470 -0.232 ----- -2.596 -0.630 -0.643 RESID 144 (I): 5.132 0.658 ----- -6.514 -1.200 -0.833 RESID 145 (K): 6.207 0.005 ----- -3.985 -5.462 0.721 RESID 146 (D): -0.251 -0.799 ----- -3.321 -4.914 0.301 RESID 147 (K): 1.524 ----- ----- ----- ----- 0.685 RESID 148 (P): ----- ----- ----- ----- -4.382 ----- RESID 149 (V): 9.486 0.468 ----- -3.119 -3.951 0.201 RESID 150 (Q): 2.826 ----- ----- ----- -4.173 0.538 RESID 151 (I): 8.016 ----- ----- ----- -7.556 0.148 RESID 152 (R): 0.966 0.526 ----- -4.068 ----- 0.858 RESID 153 (P): ----- 0.270 ----- -3.412 -2.436 ----- RESID 154 (W): 2.804 0.418 ----- -3.732 ----- 2.746 RESID 155 (N): 9.122 -0.690 ----- -2.230 -5.653 0.511 RESID 156 (L): 2.157 -0.438 ----- -0.892 -1.446 0.137 RESID 157 (S): -3.726 -0.398 ----- -1.065 -5.095 0.601 RESID 158 (D): -0.233 -0.141 ----- -2.189 -6.936 -0.393 RESID 159 (S): -2.772 -0.289 ----- -1.271 -4.436 -0.909 RESID 160 (D): -0.116 0.477 ----- -2.101 -0.249 -0.404 RESID 161 (F): 2.903 ----- ----- ----- -4.865 0.320 RESID 162 (V): 5.403 -0.396 ----- -2.023 -6.033 0.717 RESID 163 (M): 2.489 -0.698 ----- -2.262 -2.116 -1.419 RESID 164 (D): -1.020 ----- ----- ----- -3.692 -0.015 RESID 166 (S): 0.719 -0.238 ----- -1.366 ----- -0.161 RESID 167 (Q): -1.591 ----- ----- ----- -2.488 -0.626 RESID 168 (P): ----- -0.032 ----- -4.169 -3.203 ----- RESID 169 (L): 1.632 -0.679 ----- -2.795 -7.216 0.138 RESID 170 (D): -1.335 0.030 ----- -5.004 -3.764 -0.032 RESID 171 (P): ----- -0.120 ----- -2.413 ----- ----- RESID 172 (R): -1.112 0.002 ----- -1.913 -3.384 -0.309 RESID 173 (K): -0.196 -0.359 ----- -2.602 -2.488 -0.408 RESID 174 (T): 0.515 0.356 ----- -3.340 -5.637 -0.041 RESID 175 (I): -4.830 0.479 ----- -2.869 -5.360 0.402 RESID 176 (F): -3.544 0.156 ----- -1.361 -3.574 1.343 RESID 177 (V): 1.315 ----- ----- ----- -5.719 0.117 RESID 178 (G): 1.045 ----- ----- -1.481 ----- 0.925 RESID 179 (G): 2.959 ----- ----- -2.154 ----- -0.534 RESID 180 (V): 1.813 -0.950 ----- -2.196 -1.810 -0.780 RESID 184 (L): 5.048 -0.234 ----- -2.109 -2.192 0.244 RESID 185 (R): 6.039 0.666 ----- -3.361 ----- 0.643 RESID 186 (A): 0.210 -0.334 ----- -1.104 -4.258 0.072 RESID 187 (V): -2.562 0.215 ----- -5.420 -4.071 0.840 RESID 188 (E): 1.899 -0.264 ----- -3.326 ----- -1.432 RESID 189 (L): -1.684 -0.262 ----- -2.658 -4.068 -0.354 RESID 190 (A): -3.244 -0.357 ----- -2.449 -3.137 0.861 RESID 191 (M): -1.041 -0.316 ----- -1.407 -3.000 0.457 RESID 192 (I): 0.240 -0.272 ----- -2.876 -1.950 0.666 RESID 193 (M): -1.348 -0.116 ----- -2.324 -2.971 0.056 RESID 194 (D): 3.337 -0.403 ----- -0.865 -1.226 0.965 RESID 195 (R): -0.340 -0.314 ----- -1.554 -3.691 0.515 RESID 196 (L): -1.203 -0.369 ----- -1.581 -3.096 -0.663 RESID 197 (Y): -1.250 0.277 ----- -3.409 -1.710 0.353 RESID 198 (G): 2.936 ----- ----- -4.095 ----- 0.096 RESID 199 (G): -6.463 ----- ----- -1.451 ----- -0.832 RESID 200 (V): 2.578 -0.185 ----- -2.172 ----- 0.637 RESID 201 (C): -0.761 0.217 ----- -3.736 -4.164 0.541 RESID 202 (Y): 5.116 0.460 ----- -3.549 -2.212 0.144 RESID 203 (A): 3.710 ----- ----- ----- -1.490 0.672 RESID 204 (G): 0.475 ----- ----- -4.533 ----- 0.754 RESID 205 (I): 2.399 -0.863 ----- -6.238 -3.193 0.839 RESID 206 (D): -0.105 ----- ----- ----- -4.192 0.547 RESID 207 (T): -5.084 ----- ----- ----- -2.829 0.390 RESID 208 (D): 1.889 ----- ----- ----- -5.318 0.585 RESID 209 (P): ----- -0.060 ----- -2.525 ----- ----- RESID 210 (E): 0.991 0.017 ----- -2.448 -4.233 -0.360 RESID 211 (L): 6.581 0.190 ----- -5.063 ----- 1.360 RESID 212 (K): 1.700 -0.007 ----- -3.914 ----- 0.138 RESID 213 (Y): 2.905 ----- ----- ----- ----- 0.547 RESID 214 (P): ----- 0.149 ----- -2.753 ----- ----- RESID 215 (K): -4.556 0.137 ----- -2.828 -2.477 0.113 RESID 216 (G): 2.042 ----- ----- -2.812 ----- -0.347 RESID 217 (A): 0.639 0.416 ----- -2.608 -1.260 0.260 RESID 218 (G): -0.882 ----- ----- -1.074 ----- 0.012 RESID 219 (R): 1.224 0.098 ----- -3.007 -2.213 0.219 RESID 220 (V): -1.228 ----- ----- ----- -4.686 -0.113 RESID 221 (A): 3.706 -0.079 ----- -2.104 -3.122 0.241 RESID 222 (F): 1.068 0.386 ----- -3.077 -3.200 0.213 RESID 223 (S): -1.513 0.097 ----- -5.026 -2.372 1.268 RESID 224 (N): -1.623 0.077 ----- -3.700 -1.690 -0.576 RESID 226 (Q): -0.173 -0.207 ----- -1.694 -3.516 -0.238 RESID 227 (S): 4.639 -0.101 ----- -0.918 ----- 0.721 RESID 228 (Y): -4.051 -0.628 ----- -2.956 -3.426 -0.918 RESID 229 (I): 2.998 -0.111 ----- -2.336 -3.177 0.841 RESID 230 (A): 4.750 -0.375 ----- -1.697 -3.451 0.534 RESID 231 (A): 0.432 -0.745 ----- -2.104 -4.018 -0.031 RESID 232 (I): -0.459 -0.709 ----- -0.360 -3.495 0.443 RESID 233 (S): -0.425 -0.158 ----- -2.068 -4.088 0.058 RESID 234 (A): 2.426 -0.199 ----- -1.532 -4.601 0.072 RESID 235 (R): -5.296 -0.166 ----- -0.244 -3.923 -1.056 RESID 236 (F): 0.799 0.378 ----- -3.499 -1.547 0.736 RESID 237 (V): -0.257 -0.203 ----- -3.353 0.014 0.814 RESID 238 (Q): 6.526 -0.166 ----- -4.024 -4.763 0.285 RESID 239 (L): 2.451 -0.472 ----- -3.522 -4.507 0.708 RESID 240 (Q): 2.006 0.329 ----- -3.597 -5.727 -0.670 RESID 241 (H): 5.432 -0.213 ----- -2.419 -2.392 -0.410 RESID 243 (E): ----- 0.124 ----- -5.230 ----- ----- RESID 244 (I): 4.554 ----- ----- ----- -7.250 0.807 RESID 245 (D): 3.313 -0.093 ----- -3.094 -4.971 -0.082 RESID 246 (K): 1.684 -0.112 ----- -3.653 -3.132 0.108 RESID 247 (R): 8.252 -0.591 ----- -1.699 -5.423 0.144 RESID 248 (V): 2.786 0.486 ----- -4.991 -6.147 0.552 RESID 249 (E): -1.981 0.172 ----- -3.725 -2.147 0.109 RESID 250 (V): 4.088 -0.026 ----- -1.955 -4.987 1.021 RESID 251 (K): 5.430 0.117 ----- -3.325 -0.921 0.547 RESID 252 (P): ----- -0.030 ----- -2.520 -2.714 ----- RESID 253 (Y): -2.120 -0.045 ----- -1.397 -2.649 0.128 RESID 254 (V): ----- -0.562 ----- -2.816 -3.743 ----- DATA CS_STAT_INFO N RMS: 3.847 ppm Count: 166 Average Difference: -1.174 +/- 3.675 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 160 Average Difference: 0.046 +/- 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: 3.069 ppm Count: 150 Average Difference: 2.703 +/- 1.458 ppm DATA CS_STAT_INFO CB RMS: 3.838 ppm Count: 140 Average Difference: 3.472 +/- 1.643 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 166 Average Difference: -0.178 +/- 0.610 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.468 35.468 38.520 -3.052 RESID 58 (E): N 120.363 120.363 118.499 1.864 RESID 58 (E): H 8.395 8.395 8.377 0.018 RESID 59 (R): N 122.663 122.663 121.276 1.387 RESID 59 (R): H 8.325 8.325 8.490 -0.165 RESID 60 (V): N 123.499 123.499 111.008 12.491 RESID 60 (V): HA 4.104 4.104 3.798 0.306 RESID 60 (V): CA 58.633 58.633 63.425 -4.792 RESID 60 (V): CB 29.469 29.469 30.954 -1.485 RESID 60 (V): H 8.178 8.178 8.551 -0.373 RESID 61 (E): N 125.053 125.053 121.421 3.632 RESID 61 (E): HA 4.227 4.227 4.035 0.192 RESID 61 (E): CA 53.560 53.560 56.334 -2.774 RESID 61 (E): CB 27.328 27.328 30.884 -3.556 RESID 61 (E): H 8.409 8.409 8.003 0.406 RESID 62 (R): CB 30.083 30.083 30.758 -0.675 RESID 63 (Y): N 119.617 119.617 119.506 0.111 RESID 63 (Y): HA 5.614 5.614 4.762 0.852 RESID 63 (Y): CA 53.400 53.400 57.098 -3.698 RESID 63 (Y): CB 39.590 39.590 42.073 -2.483 RESID 63 (Y): H 8.834 8.834 8.599 0.235 RESID 64 (S): N 111.147 111.147 115.357 -4.210 RESID 64 (S): H 8.671 8.671 8.573 0.098 RESID 65 (R): N 126.377 126.377 120.963 5.414 RESID 65 (R): HA 4.164 4.164 4.357 -0.193 RESID 65 (R): CA 56.006 56.006 56.797 -0.791 RESID 65 (R): CB 27.010 27.010 30.074 -3.064 RESID 65 (R): H 8.962 8.962 8.673 0.289 RESID 66 (K): N 120.363 120.363 119.688 0.675 RESID 66 (K): HA 5.252 5.252 5.216 0.036 RESID 66 (K): CA 51.494 51.494 54.740 -3.246 RESID 66 (K): H 8.277 8.277 7.078 1.199 RESID 67 (V): N 127.169 127.169 122.977 4.192 RESID 67 (V): HA 4.381 4.381 4.478 -0.097 RESID 67 (V): CA 57.844 57.844 60.378 -2.534 RESID 67 (V): CB 32.834 32.834 36.121 -3.287 RESID 67 (V): H 9.393 9.393 8.594 0.799 RESID 68 (F): N 127.439 127.439 128.153 -0.714 RESID 68 (F): CB 37.094 37.094 41.672 -4.578 RESID 68 (F): H 7.479 7.479 8.250 -0.771 RESID 69 (V): N 126.365 126.365 126.213 0.152 RESID 69 (V): HA 5.053 5.053 4.596 0.457 RESID 69 (V): CA 56.056 56.056 58.761 -2.705 RESID 69 (V): CB 30.388 30.388 35.077 -4.689 RESID 69 (V): H 7.950 7.950 8.446 -0.496 RESID 70 (G): N 109.507 109.507 114.517 -5.010 RESID 70 (G): H 8.748 8.748 8.104 0.644 RESID 71 (G): N 110.130 110.130 107.373 2.757 RESID 71 (G): CA 42.756 42.756 45.929 -3.173 RESID 71 (G): H 7.877 7.877 8.737 -0.860 RESID 72 (L): HA 3.982 3.982 4.364 -0.382 RESID 72 (L): CA 50.088 50.088 53.256 -3.168 RESID 74 (P): HA 4.334 4.334 4.315 0.019 RESID 74 (P): CA 60.614 60.614 64.607 -3.993 RESID 75 (D): N 114.536 114.536 116.525 -1.989 RESID 75 (D): HA 3.994 3.994 4.885 -0.891 RESID 75 (D): CA 48.860 48.860 52.993 -4.133 RESID 75 (D): CB 35.751 35.751 42.448 -6.697 RESID 75 (D): H 8.300 8.300 7.566 0.734 RESID 76 (I): N 118.839 118.839 119.237 -0.398 RESID 76 (I): CB 38.025 38.025 37.745 0.280 RESID 76 (I): H 6.946 6.946 8.413 -1.467 RESID 77 (D): N 124.806 124.806 118.400 6.406 RESID 77 (D): HA 4.970 4.970 4.096 0.874 RESID 77 (D): CA 48.440 48.440 56.355 -7.915 RESID 77 (D): CB 39.635 39.635 39.237 0.398 RESID 77 (D): H 8.119 8.119 8.041 0.078 RESID 78 (E): N 117.942 117.942 120.160 -2.218 RESID 78 (E): HA 3.865 3.865 4.534 -0.669 RESID 78 (E): CA 57.450 57.450 56.950 0.500 RESID 78 (E): CB 29.787 29.787 31.211 -1.424 RESID 78 (E): H 8.607 8.607 8.182 0.425 RESID 79 (D): N 122.190 122.190 121.755 0.435 RESID 79 (D): HA 4.441 4.441 4.506 -0.065 RESID 79 (D): CA 54.640 54.640 57.846 -3.206 RESID 79 (D): CB 36.730 36.730 41.330 -4.600 RESID 79 (D): H 8.580 8.580 8.944 -0.364 RESID 80 (E): N 123.463 123.463 118.919 4.544 RESID 80 (E): HA 4.251 4.251 4.111 0.140 RESID 80 (E): CA 55.610 55.610 59.053 -3.443 RESID 80 (E): CB 26.515 26.515 29.461 -2.946 RESID 80 (E): H 8.601 8.601 7.672 0.929 RESID 81 (I): N 122.290 122.290 114.776 7.514 RESID 81 (I): HA 3.592 3.592 4.100 -0.508 RESID 81 (I): CA 63.689 63.689 64.553 -0.864 RESID 81 (I): CB 35.100 35.100 37.675 -2.575 RESID 81 (I): H 8.857 8.857 7.510 1.347 RESID 82 (T): N 116.051 116.051 116.902 -0.851 RESID 82 (T): HA 3.669 3.669 4.106 -0.437 RESID 82 (T): CA 65.000 65.000 66.171 -1.171 RESID 82 (T): CB 65.353 65.353 68.696 -3.343 RESID 82 (T): H 8.528 8.528 7.701 0.827 RESID 83 (A): N 121.471 121.471 122.278 -0.807 RESID 83 (A): HA 4.019 4.019 4.640 -0.621 RESID 83 (A): CA 51.995 51.995 53.331 -1.335 RESID 83 (A): CB 15.133 15.133 18.590 -3.457 RESID 83 (A): H 8.349 8.349 7.367 0.982 RESID 84 (S): N 113.400 113.400 114.764 -1.364 RESID 84 (S): HA 4.223 4.223 4.296 -0.073 RESID 84 (S): CA 58.724 58.724 61.436 -2.712 RESID 84 (S): CB 60.389 60.389 63.585 -3.196 RESID 84 (S): H 7.833 7.833 7.597 0.236 RESID 85 (F): N 114.599 114.599 118.034 -3.435 RESID 85 (F): HA 4.963 4.963 4.857 0.106 RESID 85 (F): CA 55.880 55.880 58.042 -2.162 RESID 85 (F): CB 38.832 38.832 38.785 0.047 RESID 85 (F): H 7.496 7.496 7.691 -0.195 RESID 86 (R): N 121.909 121.909 120.035 1.874 RESID 86 (R): CB 25.880 25.880 29.781 -3.901 RESID 86 (R): H 8.271 8.271 8.347 -0.076 RESID 87 (R): N 117.880 117.880 117.283 0.597 RESID 87 (R): HA 4.050 4.050 4.065 -0.015 RESID 87 (R): CA 54.220 54.220 57.743 -3.523 RESID 87 (R): CB 25.306 25.306 29.467 -4.161 RESID 87 (R): H 7.910 7.910 7.965 -0.055 RESID 88 (F): N 118.900 118.900 117.716 1.184 RESID 88 (F): HA 4.562 4.562 4.730 -0.168 RESID 88 (F): CA 55.800 55.800 58.367 -2.567 RESID 88 (F): CB 35.200 35.200 40.714 -5.514 RESID 88 (F): H 7.683 7.683 7.541 0.142 RESID 89 (G): N 110.827 110.827 105.473 5.354 RESID 89 (G): CA 41.556 41.556 44.864 -3.308 RESID 89 (G): H 7.753 7.753 7.396 0.357 RESID 90 (P): HA 4.343 4.343 4.547 -0.204 RESID 90 (P): CA 60.550 60.550 63.485 -2.935 RESID 90 (P): CB 29.152 29.152 32.054 -2.902 RESID 91 (L): N 121.283 121.283 118.430 2.853 RESID 91 (L): HA 5.067 5.067 4.880 0.187 RESID 91 (L): CA 52.156 52.156 52.856 -0.700 RESID 91 (L): CB 40.629 40.629 45.148 -4.519 RESID 91 (L): H 8.126 8.126 8.076 0.050 RESID 92 (I): N 116.247 116.247 117.299 -1.052 RESID 92 (I): HA 4.364 4.364 4.524 -0.160 RESID 92 (I): CA 56.826 56.826 58.927 -2.101 RESID 92 (I): CB 38.677 38.677 41.999 -3.322 RESID 92 (I): H 7.710 7.710 8.526 -0.816 RESID 93 (V): N 123.750 123.750 122.020 1.730 RESID 93 (V): CB 30.370 30.370 35.391 -5.021 RESID 93 (V): H 8.546 8.546 8.528 0.018 RESID 94 (D): N 125.735 125.735 124.930 0.805 RESID 94 (D): CB 43.406 43.406 45.524 -2.118 RESID 94 (D): H 9.225 9.225 9.138 0.087 RESID 95 (W): N 117.467 117.467 115.690 1.777 RESID 95 (W): H 7.707 7.707 7.720 -0.013 RESID 98 (K): N 123.557 123.557 121.196 2.361 RESID 98 (K): HA 3.705 3.705 4.197 -0.492 RESID 98 (K): CA 57.056 57.056 56.728 0.328 RESID 98 (K): H 7.822 7.822 7.469 0.353 RESID 99 (A): HA 4.117 4.117 4.408 -0.291 RESID 99 (A): CA 50.970 50.970 51.370 -0.400 RESID 99 (A): CB 15.188 15.188 18.636 -3.448 RESID 100 (E): N 116.700 116.700 117.064 -0.364 RESID 100 (E): HA 4.198 4.198 3.864 0.334 RESID 100 (E): CA 54.314 54.314 57.049 -2.735 RESID 100 (E): H 8.119 8.119 8.409 -0.290 RESID 104 (Y): N 122.500 122.500 118.871 3.629 RESID 104 (Y): H 8.486 8.486 7.477 1.009 RESID 105 (F): N 118.022 118.022 115.182 2.840 RESID 105 (F): HA 5.030 5.030 4.108 0.922 RESID 105 (F): CA 50.300 50.300 57.594 -7.294 RESID 105 (F): CB 37.016 37.016 37.408 -0.392 RESID 105 (F): H 7.588 7.588 7.818 -0.230 RESID 108 (K): N 117.363 117.363 125.467 -8.104 RESID 108 (K): H 8.111 8.111 8.766 -0.655 RESID 110 (Y): N 115.171 115.171 118.172 -3.001 RESID 110 (Y): HA 5.311 5.311 5.082 0.229 RESID 110 (Y): CA 51.644 51.644 55.488 -3.844 RESID 110 (Y): H 7.051 7.051 7.737 -0.686 RESID 111 (A): N 118.700 118.700 121.538 -2.838 RESID 111 (A): HA 4.326 4.326 4.272 0.054 RESID 111 (A): CA 47.220 47.220 51.139 -3.918 RESID 111 (A): CB 19.236 19.236 22.610 -3.374 RESID 111 (A): H 8.436 8.436 8.884 -0.448 RESID 112 (F): N 114.117 114.117 114.649 -0.532 RESID 112 (F): HA 5.427 5.427 5.278 0.149 RESID 112 (F): CA 52.500 52.500 57.199 -4.699 RESID 112 (F): CB 38.500 38.500 42.789 -4.289 RESID 112 (F): H 9.209 9.209 8.216 0.993 RESID 113 (L): N 120.873 120.873 121.825 -0.952 RESID 113 (L): HA 4.370 4.370 5.235 -0.865 RESID 113 (L): CA 49.200 49.200 54.006 -4.806 RESID 113 (L): CB 38.310 38.310 44.602 -6.292 RESID 113 (L): H 9.245 9.245 9.297 -0.052 RESID 114 (L): N 124.400 124.400 121.110 3.290 RESID 114 (L): CB 37.230 37.230 44.232 -7.002 RESID 114 (L): H 8.883 8.883 8.926 -0.043 RESID 115 (F): N 124.600 124.600 120.019 4.581 RESID 115 (F): HA 5.162 5.162 5.060 0.102 RESID 115 (F): CA 56.500 56.500 57.157 -0.657 RESID 115 (F): CB 36.456 36.456 43.415 -6.959 RESID 115 (F): H 8.607 8.607 9.195 -0.588 RESID 116 (Q): N 121.736 121.736 119.626 2.110 RESID 116 (Q): HA 3.997 3.997 4.530 -0.533 RESID 116 (Q): CA 55.601 55.601 57.097 -1.496 RESID 116 (Q): CB 26.912 26.912 30.215 -3.303 RESID 116 (Q): H 8.183 8.183 8.985 -0.802 RESID 117 (D): N 117.409 117.409 118.932 -1.523 RESID 117 (D): HA 5.042 5.042 4.873 0.169 RESID 117 (D): CA 49.600 49.600 53.312 -3.712 RESID 117 (D): CB 41.779 41.779 43.040 -1.261 RESID 117 (D): H 8.982 8.982 8.240 0.742 RESID 118 (E): N 125.844 125.844 123.216 2.628 RESID 118 (E): HA 3.825 3.825 4.372 -0.547 RESID 118 (E): CA 57.140 57.140 57.475 -0.335 RESID 118 (E): H 9.323 9.323 8.918 0.405 RESID 119 (S): N 115.927 115.927 114.307 1.620 RESID 119 (S): CB 60.690 60.690 63.980 -3.290 RESID 119 (S): H 8.950 8.950 8.857 0.093 RESID 120 (S): N 119.663 119.663 118.392 1.271 RESID 120 (S): HA 4.149 4.149 4.380 -0.231 RESID 120 (S): CA 58.700 58.700 61.249 -2.550 RESID 120 (S): CB 60.644 60.644 63.046 -2.402 RESID 120 (S): H 7.714 7.714 7.959 -0.245 RESID 121 (V): N 120.000 120.000 117.026 2.974 RESID 121 (V): HA 4.155 4.155 3.373 0.782 RESID 121 (V): CA 58.606 58.606 64.808 -6.202 RESID 121 (V): CB 27.800 27.800 30.837 -3.037 RESID 121 (V): H 7.434 7.434 7.414 0.020 RESID 122 (Q): N 117.037 117.037 119.968 -2.931 RESID 122 (Q): HA 3.693 3.693 4.026 -0.333 RESID 122 (Q): CA 55.360 55.360 58.145 -2.785 RESID 122 (Q): CB 25.100 25.100 28.064 -2.964 RESID 122 (Q): H 7.202 7.202 7.906 -0.704 RESID 123 (A): N 120.136 120.136 121.799 -1.663 RESID 123 (A): HA 4.127 4.127 4.148 -0.021 RESID 123 (A): CA 51.920 51.920 54.651 -2.731 RESID 123 (A): CB 15.072 15.072 18.462 -3.390 RESID 123 (A): H 7.235 7.235 7.522 -0.287 RESID 124 (L): N 120.600 120.600 115.000 5.600 RESID 124 (L): HA 2.672 2.672 2.756 -0.084 RESID 124 (L): CA 54.105 54.105 56.577 -2.472 RESID 124 (L): CB 37.712 37.712 41.104 -3.392 RESID 124 (L): H 7.532 7.532 7.098 0.434 RESID 125 (I): N 120.369 120.369 116.806 3.563 RESID 125 (I): HA 3.446 3.446 3.899 -0.453 RESID 125 (I): CA 62.644 62.644 62.746 -0.102 RESID 125 (I): CB 34.600 34.600 38.095 -3.495 RESID 125 (I): H 8.089 8.089 7.124 0.965 RESID 126 (D): N 118.733 118.733 119.673 -0.940 RESID 126 (D): HA 4.359 4.359 4.645 -0.286 RESID 126 (D): CA 53.444 53.444 55.122 -1.678 RESID 126 (D): CB 37.500 37.500 41.910 -4.410 RESID 126 (D): H 8.172 8.172 7.662 0.510 RESID 127 (A): N 120.815 120.815 120.445 0.370 RESID 127 (A): HA 4.473 4.473 4.552 -0.079 RESID 127 (A): CA 49.200 49.200 52.834 -3.634 RESID 127 (A): CB 17.602 17.602 19.427 -1.825 RESID 127 (A): H 7.514 7.514 7.870 -0.356 RESID 128 (C): N 116.900 116.900 116.823 0.077 RESID 128 (C): HA 4.559 4.559 5.159 -0.600 RESID 128 (C): CA 58.550 58.550 57.259 1.291 RESID 128 (C): CB 26.751 26.751 30.840 -4.089 RESID 128 (C): H 7.384 7.384 7.317 0.067 RESID 129 (I): N 121.600 121.600 121.195 0.405 RESID 129 (I): HA 4.309 4.309 4.233 0.076 RESID 129 (I): CA 57.200 57.200 61.328 -4.128 RESID 129 (I): CB 36.637 36.637 38.867 -2.230 RESID 129 (I): H 9.127 9.127 8.392 0.735 RESID 130 (E): N 127.148 127.148 123.355 3.793 RESID 130 (E): HA 5.464 5.464 4.766 0.698 RESID 130 (E): CA 51.462 51.462 54.749 -3.287 RESID 130 (E): CB 28.314 28.314 33.131 -4.817 RESID 130 (E): H 8.508 8.508 8.372 0.136 RESID 131 (E): N 127.311 127.311 120.004 7.307 RESID 131 (E): HA 4.571 4.571 4.558 0.013 RESID 131 (E): CA 52.800 52.800 55.160 -2.360 RESID 131 (E): CB 29.552 29.552 31.087 -1.536 RESID 131 (E): H 9.245 9.245 8.717 0.528 RESID 132 (D): HA 4.324 4.324 4.417 -0.093 RESID 132 (D): CA 52.216 52.216 56.175 -3.959 RESID 132 (D): CB 36.975 36.975 40.813 -3.838 RESID 133 (G): N 104.248 104.248 103.803 0.445 RESID 133 (G): CA 42.443 42.443 45.267 -2.824 RESID 133 (G): H 8.909 8.909 8.431 0.478 RESID 134 (K): N 122.392 122.392 117.947 4.445 RESID 134 (K): HA 4.450 4.450 4.738 -0.288 RESID 134 (K): CA 51.844 51.844 54.844 -3.000 RESID 134 (K): H 7.931 7.931 7.396 0.535 RESID 135 (L): N 121.990 121.990 117.697 4.293 RESID 135 (L): HA 5.127 5.127 4.789 0.338 RESID 135 (L): CA 50.294 50.294 54.621 -4.327 RESID 135 (L): CB 40.538 40.538 46.192 -5.654 RESID 135 (L): H 8.178 8.178 7.967 0.211 RESID 136 (Y): N 117.324 117.324 117.321 0.003 RESID 136 (Y): HA 5.830 5.830 5.652 0.178 RESID 136 (Y): CA 53.600 53.600 56.980 -3.380 RESID 136 (Y): CB 40.320 40.320 42.961 -2.641 RESID 136 (Y): H 9.047 9.047 8.848 0.199 RESID 137 (L): N 122.045 122.045 118.854 3.191 RESID 137 (L): CB 43.737 43.737 46.926 -3.189 RESID 137 (L): H 8.794 8.794 9.082 -0.288 RESID 138 (C): N 121.348 121.348 120.855 0.493 RESID 138 (C): HA 5.147 5.147 4.845 0.302 RESID 138 (C): CA 56.522 56.522 58.520 -1.998 RESID 138 (C): CB 25.346 25.346 28.529 -3.183 RESID 138 (C): H 8.407 8.407 8.603 -0.196 RESID 139 (V): N 117.725 117.725 119.717 -1.992 RESID 139 (V): HA 4.510 4.510 4.604 -0.094 RESID 139 (V): CA 56.660 56.660 59.466 -2.806 RESID 139 (V): H 8.569 8.569 8.417 0.152 RESID 140 (S): N 115.876 115.876 116.362 -0.486 RESID 140 (S): HA 5.462 5.462 4.333 1.129 RESID 140 (S): CA 54.160 54.160 58.724 -4.564 RESID 140 (S): CB 63.074 63.074 63.420 -0.346 RESID 140 (S): H 8.381 8.381 8.713 -0.332 RESID 141 (S): N 122.830 122.830 119.482 3.348 RESID 141 (S): H 9.421 9.421 8.023 1.398 RESID 142 (P): HA 4.274 4.274 4.658 -0.384 RESID 142 (P): CA 62.400 62.400 63.883 -1.484 RESID 143 (T): N 103.085 103.085 114.159 -11.074 RESID 143 (T): HA 4.402 4.402 4.371 0.031 RESID 143 (T): CA 58.600 58.600 63.618 -5.018 RESID 143 (T): CB 67.656 67.656 69.887 -2.231 RESID 143 (T): H 7.621 7.621 8.040 -0.419 RESID 144 (I): N 125.180 125.180 117.852 7.328 RESID 144 (I): HA 4.304 4.304 4.617 -0.313 RESID 144 (I): CA 57.040 57.040 59.182 -2.142 RESID 144 (I): CB 36.000 36.000 38.959 -2.959 RESID 144 (I): H 7.588 7.588 7.291 0.297 RESID 145 (K): N 125.600 125.600 120.166 5.434 RESID 145 (K): HA 4.526 4.526 4.276 0.250 RESID 145 (K): CA 51.000 51.000 57.939 -6.939 RESID 145 (K): CB 29.939 29.939 33.461 -3.522 RESID 145 (K): H 8.381 8.381 8.385 -0.004 RESID 146 (D): N 123.190 123.190 115.385 7.805 RESID 146 (D): HA 3.844 3.844 4.877 -1.033 RESID 146 (D): CA 52.156 52.156 53.266 -1.110 RESID 146 (D): CB 36.184 36.184 42.860 -6.676 RESID 146 (D): H 8.848 8.848 7.715 1.133 RESID 147 (K): N 122.837 122.837 119.398 3.439 RESID 147 (K): H 8.767 8.767 8.755 0.012 RESID 148 (P): CB 28.212 28.212 32.066 -3.854 RESID 149 (V): N 124.051 124.051 118.537 5.514 RESID 149 (V): HA 5.130 5.130 4.575 0.555 RESID 149 (V): CA 56.522 56.522 59.424 -2.902 RESID 149 (V): CB 29.926 29.926 35.381 -5.455 RESID 149 (V): H 9.184 9.184 8.923 0.261 RESID 150 (Q): N 124.542 124.542 123.491 1.051 RESID 150 (Q): CB 26.000 26.000 30.675 -4.675 RESID 150 (Q): H 8.712 8.712 7.755 0.957 RESID 151 (I): N 128.463 128.463 122.414 6.049 RESID 151 (I): CB 34.800 34.800 41.171 -6.371 RESID 151 (I): H 8.605 8.605 8.657 -0.052 RESID 152 (R): N 125.470 125.470 124.351 1.119 RESID 152 (R): HA 5.306 5.306 4.740 0.566 RESID 152 (R): CA 49.760 49.760 54.154 -4.394 RESID 152 (R): H 9.426 9.426 8.282 1.144 RESID 153 (P): HA 5.169 5.169 4.364 0.805 RESID 153 (P): CA 58.800 58.800 62.654 -3.854 RESID 153 (P): CB 30.312 30.312 32.226 -1.914 RESID 154 (W): N 124.495 124.495 122.226 2.269 RESID 154 (W): HA 5.136 5.136 4.743 0.393 RESID 154 (W): CA 53.100 53.100 57.290 -4.190 RESID 154 (W): H 10.817 10.817 8.219 2.598 RESID 155 (N): N 128.500 128.500 119.805 8.695 RESID 155 (N): HA 4.526 4.526 4.665 -0.139 RESID 155 (N): CA 49.280 49.280 51.215 -1.935 RESID 155 (N): CB 35.330 35.330 40.259 -4.929 RESID 155 (N): H 8.287 8.287 7.434 0.853 RESID 156 (L): N 124.100 124.100 122.659 1.441 RESID 156 (L): HA 4.241 4.241 4.603 -0.362 RESID 156 (L): CA 53.940 53.940 54.952 -1.012 RESID 156 (L): CB 38.056 38.056 40.305 -2.249 RESID 156 (L): H 8.416 8.416 8.664 -0.248 RESID 157 (S): N 112.800 112.800 118.831 -6.031 RESID 157 (S): HA 4.323 4.323 4.587 -0.264 RESID 157 (S): CA 57.180 57.180 59.411 -2.232 RESID 157 (S): CB 59.800 59.800 64.156 -4.356 RESID 157 (S): H 8.655 8.655 8.542 0.113 RESID 158 (D): N 119.308 119.308 121.486 -2.178 RESID 158 (D): HA 4.976 4.976 5.139 -0.163 RESID 158 (D): CA 52.200 52.200 54.171 -1.971 RESID 158 (D): CB 37.330 37.330 42.008 -4.678 RESID 158 (D): H 7.825 7.825 8.755 -0.930 RESID 159 (S): N 111.663 111.663 114.879 -3.216 RESID 159 (S): HA 4.532 4.532 4.486 0.046 RESID 159 (S): CA 57.400 57.400 60.769 -3.369 RESID 159 (S): CB 61.000 61.000 63.757 -2.757 RESID 159 (S): H 7.715 7.715 8.600 -0.885 RESID 160 (D): N 118.997 118.997 116.087 2.910 RESID 160 (D): HA 5.342 5.342 4.818 0.524 RESID 160 (D): CA 51.400 51.400 53.261 -1.861 RESID 160 (D): CB 43.560 43.560 43.718 -0.158 RESID 160 (D): H 7.428 7.428 7.716 -0.288 RESID 161 (F): N 120.784 120.784 118.002 2.782 RESID 161 (F): CB 38.388 38.388 43.227 -4.839 RESID 161 (F): H 8.805 8.805 8.573 0.232 RESID 162 (V): N 128.592 128.592 123.870 4.722 RESID 162 (V): HA 3.926 3.926 4.270 -0.344 RESID 162 (V): CA 58.800 58.800 61.142 -2.342 RESID 162 (V): CB 28.600 28.600 34.692 -6.092 RESID 162 (V): H 8.126 8.126 7.715 0.411 RESID 163 (M): N 127.730 127.730 123.803 3.927 RESID 163 (M): HA 3.923 3.923 4.450 -0.527 RESID 163 (M): CA 53.600 53.600 56.062 -2.462 RESID 163 (M): CB 31.680 31.680 33.990 -2.310 RESID 163 (M): H 7.323 7.323 8.633 -1.310 RESID 164 (D): N 116.137 116.137 119.026 -2.889 RESID 164 (D): CB 38.550 38.550 43.035 -4.485 RESID 164 (D): H 7.829 7.829 8.105 -0.276 RESID 166 (S): N 115.763 115.763 115.101 0.662 RESID 166 (S): HA 4.296 4.296 3.828 0.468 RESID 166 (S): CA 56.444 56.444 58.886 -2.442 RESID 166 (S): H 8.412 8.412 8.416 -0.004 RESID 167 (Q): N 120.474 120.474 120.082 0.392 RESID 167 (Q): CB 26.384 26.384 28.752 -2.368 RESID 167 (Q): H 7.057 7.057 7.582 -0.525 RESID 168 (P): HA 4.298 4.298 4.303 -0.005 RESID 168 (P): CA 58.851 58.851 63.432 -4.582 RESID 168 (P): CB 29.022 29.022 32.333 -3.311 RESID 169 (L): N 122.858 122.858 122.559 0.299 RESID 169 (L): HA 3.880 3.880 4.611 -0.731 RESID 169 (L): CA 51.825 51.825 53.543 -1.718 RESID 169 (L): CB 37.644 37.644 44.371 -6.727 RESID 169 (L): H 8.276 8.276 8.053 0.223 RESID 170 (D): N 125.147 125.147 119.686 5.461 RESID 170 (D): HA 5.034 5.034 5.031 0.003 RESID 170 (D): CA 46.658 46.658 52.211 -5.553 RESID 170 (D): CB 39.500 39.500 43.673 -4.173 RESID 170 (D): H 8.526 8.526 8.641 -0.115 RESID 171 (P): HA 4.185 4.185 4.225 -0.040 RESID 171 (P): CA 61.991 61.991 64.243 -2.252 RESID 172 (R): N 114.400 114.400 113.283 1.117 RESID 172 (R): HA 4.151 4.151 4.233 -0.082 RESID 172 (R): CA 54.264 54.264 55.843 -1.579 RESID 172 (R): CB 26.100 26.100 29.341 -3.241 RESID 172 (R): H 8.021 8.021 8.073 -0.052 RESID 173 (K): N 116.709 116.709 118.151 -1.442 RESID 173 (K): HA 3.399 3.399 4.358 -0.959 RESID 173 (K): CA 52.241 52.241 55.347 -3.106 RESID 173 (K): CB 30.412 30.412 34.140 -3.728 RESID 173 (K): H 7.503 7.503 7.609 -0.106 RESID 174 (T): N 116.000 116.000 115.008 0.992 RESID 174 (T): HA 5.575 5.575 5.216 0.359 RESID 174 (T): CA 58.370 58.370 62.218 -3.848 RESID 174 (T): CB 66.440 66.440 72.260 -5.820 RESID 174 (T): H 7.021 7.021 6.929 0.092 RESID 175 (I): N 118.745 118.745 123.525 -4.780 RESID 175 (I): HA 5.235 5.235 4.836 0.399 RESID 175 (I): CA 56.456 56.456 59.569 -3.113 RESID 175 (I): CB 36.360 36.360 41.640 -5.280 RESID 175 (I): H 9.553 9.553 9.205 0.348 RESID 176 (F): N 123.502 123.502 126.666 -3.164 RESID 176 (F): HA 5.018 5.018 5.208 -0.190 RESID 176 (F): CA 53.856 53.856 55.558 -1.702 RESID 176 (F): CB 38.872 38.872 43.313 -4.441 RESID 176 (F): H 9.532 9.532 8.695 0.837 RESID 177 (V): N 126.300 126.300 119.329 6.971 RESID 177 (V): CB 29.400 29.400 35.369 -5.969 RESID 177 (V): H 8.203 8.203 8.245 -0.042 RESID 178 (G): N 113.435 113.435 109.709 3.726 RESID 178 (G): CA 41.712 41.712 43.625 -1.913 RESID 178 (G): H 9.187 9.187 8.738 0.449 RESID 179 (G): N 110.967 110.967 107.898 3.069 RESID 179 (G): CA 42.900 42.900 45.237 -2.337 RESID 179 (G): H 8.183 8.183 8.809 -0.626 RESID 180 (V): N 119.877 119.877 118.157 1.720 RESID 180 (V): HA 3.369 3.369 4.243 -0.874 RESID 180 (V): CA 57.674 57.674 60.394 -2.720 RESID 180 (V): CB 29.469 29.469 31.347 -1.878 RESID 180 (V): H 6.851 6.851 7.782 -0.930 RESID 184 (L): N 120.827 120.827 116.363 4.464 RESID 184 (L): HA 3.971 3.971 3.826 0.145 RESID 184 (L): CA 53.100 53.100 56.897 -3.797 RESID 184 (L): CB 39.912 39.912 41.590 -1.678 RESID 184 (L): H 7.551 7.551 7.877 -0.326 RESID 185 (R): N 123.737 123.737 116.933 6.804 RESID 185 (R): HA 4.535 4.535 3.846 0.689 RESID 185 (R): CA 52.600 52.600 56.565 -3.965 RESID 185 (R): H 8.489 8.489 8.191 0.298 RESID 186 (A): N 125.300 125.300 126.851 -1.551 RESID 186 (A): HA 3.637 3.637 4.101 -0.464 RESID 186 (A): CA 53.700 53.700 55.082 -1.382 RESID 186 (A): CB 14.628 14.628 19.022 -4.394 RESID 186 (A): H 8.729 8.729 8.300 0.429 RESID 187 (V): N 115.513 115.513 117.971 -2.458 RESID 187 (V): HA 3.045 3.045 2.608 0.437 RESID 187 (V): CA 60.352 60.352 65.692 -5.340 RESID 187 (V): CB 27.370 27.370 30.954 -3.584 RESID 187 (V): H 8.821 8.821 7.741 1.080 RESID 188 (E): N 120.347 120.347 118.393 1.954 RESID 188 (E): HA 3.681 3.681 3.980 -0.299 RESID 188 (E): CA 55.270 55.270 58.747 -3.477 RESID 188 (E): H 6.242 6.242 7.904 -1.663 RESID 189 (L): N 119.337 119.337 120.707 -1.370 RESID 189 (L): HA 3.778 3.778 4.104 -0.326 RESID 189 (L): CA 54.688 54.688 57.831 -3.143 RESID 189 (L): CB 37.744 37.744 41.786 -4.042 RESID 189 (L): H 7.636 7.636 8.256 -0.620 RESID 190 (A): N 118.085 118.085 120.258 -2.173 RESID 190 (A): HA 3.663 3.663 4.159 -0.496 RESID 190 (A): CA 52.445 52.445 54.423 -1.978 RESID 190 (A): CB 15.400 15.400 18.713 -3.313 RESID 190 (A): H 8.230 8.230 7.510 0.720 RESID 191 (M): N 115.808 115.808 117.824 -2.016 RESID 191 (M): HA 3.965 3.965 4.292 -0.327 RESID 191 (M): CA 55.656 55.656 57.488 -1.832 RESID 191 (M): CB 28.888 28.888 32.041 -3.153 RESID 191 (M): H 7.938 7.938 7.605 0.333 RESID 192 (I): N 120.537 120.537 120.055 0.482 RESID 192 (I): HA 3.637 3.637 3.704 -0.067 RESID 192 (I): CA 62.175 62.175 65.108 -2.933 RESID 192 (I): CB 35.991 35.991 37.830 -1.839 RESID 192 (I): H 8.304 8.304 7.572 0.732 RESID 193 (M): N 115.619 115.619 116.982 -1.363 RESID 193 (M): HA 4.426 4.426 4.427 -0.001 RESID 193 (M): CA 54.156 54.156 57.445 -3.289 RESID 193 (M): CB 28.556 28.556 31.573 -3.017 RESID 193 (M): H 7.742 7.742 7.688 0.054 RESID 194 (D): N 122.357 122.357 118.322 4.035 RESID 194 (D): HA 4.329 4.329 4.691 -0.362 RESID 194 (D): CA 55.200 55.200 56.108 -0.908 RESID 194 (D): CB 39.850 39.850 41.038 -1.188 RESID 194 (D): H 8.895 8.895 7.893 1.002 RESID 195 (R): N 118.759 118.759 118.746 0.013 RESID 195 (R): HA 4.030 4.030 4.234 -0.204 RESID 195 (R): CA 55.629 55.629 57.422 -1.793 RESID 195 (R): CB 26.909 26.909 30.248 -3.339 RESID 195 (R): H 7.901 7.901 7.361 0.540 RESID 196 (L): N 117.379 117.379 117.628 -0.249 RESID 196 (L): HA 3.876 3.876 4.216 -0.340 RESID 196 (L): CA 54.184 54.184 55.538 -1.354 RESID 196 (L): CB 39.517 39.517 43.233 -3.716 RESID 196 (L): H 7.296 7.296 7.617 -0.321 RESID 197 (Y): N 114.500 114.500 117.173 -2.673 RESID 197 (Y): HA 4.883 4.883 4.713 0.170 RESID 197 (Y): CA 54.949 54.949 55.915 -0.966 RESID 197 (Y): CB 39.000 39.000 38.169 0.831 RESID 197 (Y): H 8.043 8.043 7.484 0.559 RESID 198 (G): N 110.963 110.963 108.883 2.080 RESID 198 (G): CA 41.400 41.400 45.942 -4.542 RESID 198 (G): H 8.175 8.175 8.139 0.036 RESID 199 (G): N 99.575 99.575 110.512 -10.937 RESID 199 (G): CA 44.301 44.301 44.776 -0.475 RESID 199 (G): H 7.858 7.858 8.300 -0.442 RESID 200 (V): N 121.490 121.490 118.878 2.612 RESID 200 (V): HA 3.786 3.786 3.930 -0.144 RESID 200 (V): CA 61.540 61.540 63.723 -2.183 RESID 200 (V): H 8.190 8.190 7.700 0.490 RESID 201 (C): N 120.400 120.400 122.913 -2.513 RESID 201 (C): HA 5.031 5.031 4.686 0.345 RESID 201 (C): CA 53.600 53.600 57.451 -3.851 RESID 201 (C): CB 26.706 26.706 30.512 -3.806 RESID 201 (C): H 9.276 9.276 8.612 0.664 RESID 202 (Y): N 127.221 127.221 119.863 7.358 RESID 202 (Y): HA 5.293 5.293 4.767 0.526 RESID 202 (Y): CA 54.200 54.200 57.267 -3.067 RESID 202 (Y): CB 39.700 39.700 42.045 -2.345 RESID 202 (Y): H 7.854 7.854 7.896 -0.042 RESID 203 (A): N 128.063 128.063 122.917 5.146 RESID 203 (A): CB 20.893 20.893 22.474 -1.581 RESID 203 (A): H 8.249 8.249 7.469 0.780 RESID 204 (G): N 106.826 106.826 105.731 1.095 RESID 204 (G): CA 41.300 41.300 45.676 -4.376 RESID 204 (G): H 8.896 8.896 8.149 0.747 RESID 205 (I): N 121.973 121.973 118.468 3.505 RESID 205 (I): HA 3.636 3.636 4.353 -0.717 RESID 205 (I): CA 53.824 53.824 58.355 -4.531 RESID 205 (I): CB 36.219 36.219 38.789 -2.570 RESID 205 (I): H 8.983 8.983 8.469 0.514 RESID 206 (D): N 129.096 129.096 125.049 4.047 RESID 206 (D): CB 37.356 37.356 42.043 -4.687 RESID 206 (D): H 8.867 8.867 8.586 0.281 RESID 207 (T): N 112.733 112.733 114.839 -2.106 RESID 207 (T): CB 69.138 69.138 72.070 -2.932 RESID 207 (T): H 8.198 8.198 7.898 0.300 RESID 208 (D): N 122.752 122.752 124.653 -1.901 RESID 208 (D): CB 38.600 38.600 42.266 -3.666 RESID 208 (D): H 8.705 8.705 8.414 0.291 RESID 209 (P): HA 4.385 4.385 4.383 0.002 RESID 209 (P): CA 61.536 61.536 64.049 -2.513 RESID 210 (E): N 117.877 117.877 119.495 -1.618 RESID 210 (E): HA 4.312 4.312 4.132 0.180 RESID 210 (E): CA 55.400 55.400 57.538 -2.138 RESID 210 (E): CB 27.400 27.400 29.666 -2.266 RESID 210 (E): H 7.912 7.912 8.584 -0.672 RESID 211 (L): N 118.725 118.725 112.429 6.296 RESID 211 (L): HA 4.475 4.475 4.399 0.076 RESID 211 (L): CA 51.300 51.300 54.194 -2.894 RESID 211 (L): H 9.869 9.869 7.260 2.609 RESID 212 (K): N 120.489 120.489 116.718 3.771 RESID 212 (K): HA 4.166 4.166 3.848 0.318 RESID 212 (K): CA 53.370 53.370 57.394 -4.024 RESID 212 (K): H 8.177 8.177 7.686 0.491 RESID 213 (Y): N 119.084 119.084 117.521 1.563 RESID 213 (Y): H 7.624 7.624 7.264 0.360 RESID 214 (P): HA 4.526 4.526 4.867 -0.341 RESID 214 (P): CA 60.514 60.514 62.311 -1.797 RESID 215 (K): N 119.227 119.227 121.186 -1.959 RESID 215 (K): HA 4.380 4.380 4.264 0.116 RESID 215 (K): CA 52.600 52.600 55.108 -2.509 RESID 215 (K): CB 30.856 30.856 33.639 -2.783 RESID 215 (K): H 8.486 8.486 8.020 0.466 RESID 216 (G): N 108.763 108.763 106.642 2.121 RESID 216 (G): CA 42.800 42.800 45.654 -2.854 RESID 216 (G): H 8.239 8.239 8.406 -0.167 RESID 217 (A): N 121.000 121.000 120.331 0.669 RESID 217 (A): HA 4.959 4.959 4.538 0.421 RESID 217 (A): CA 47.923 47.923 50.340 -2.417 RESID 217 (A): CB 20.406 20.406 21.849 -1.443 RESID 217 (A): H 7.579 7.579 7.317 0.262 RESID 218 (G): N 106.354 106.354 106.746 -0.392 RESID 218 (G): CA 42.433 42.433 43.145 -0.712 RESID 218 (G): H 8.564 8.564 8.182 0.382 RESID 219 (R): N 118.822 118.822 117.851 0.971 RESID 219 (R): HA 5.571 5.571 5.224 0.347 RESID 219 (R): CA 51.556 51.556 54.787 -3.231 RESID 219 (R): CB 32.156 32.156 34.015 -1.859 RESID 219 (R): H 9.130 9.130 8.469 0.661 RESID 220 (V): N 118.600 118.600 120.355 -1.755 RESID 220 (V): CB 31.980 31.980 36.878 -4.898 RESID 220 (V): H 8.255 8.255 8.287 -0.032 RESID 221 (A): N 129.942 129.942 124.951 4.991 RESID 221 (A): HA 5.255 5.255 5.496 -0.241 RESID 221 (A): CA 47.541 47.541 49.955 -2.414 RESID 221 (A): CB 19.670 19.670 22.787 -3.116 RESID 221 (A): H 9.174 9.174 8.880 0.294 RESID 222 (F): N 120.412 120.412 119.247 1.165 RESID 222 (F): HA 5.576 5.576 4.968 0.608 RESID 222 (F): CA 53.756 53.756 56.857 -3.101 RESID 222 (F): CB 40.012 40.012 42.604 -2.592 RESID 222 (F): H 8.593 8.593 8.559 0.034 RESID 223 (S): N 113.626 113.626 115.637 -2.011 RESID 223 (S): HA 4.571 4.571 4.434 0.137 RESID 223 (S): CA 54.656 54.656 60.440 -5.784 RESID 223 (S): CB 61.500 61.500 63.936 -2.436 RESID 223 (S): H 10.174 10.174 9.165 1.009 RESID 224 (N): N 116.627 116.627 118.362 -1.735 RESID 224 (N): HA 5.065 5.065 5.017 0.048 RESID 224 (N): CA 49.080 49.080 52.620 -3.540 RESID 224 (N): CB 39.400 39.400 41.172 -1.772 RESID 224 (N): H 7.408 7.408 7.843 -0.435 RESID 226 (Q): N 119.285 119.285 119.221 0.064 RESID 226 (Q): HA 3.963 3.963 4.091 -0.128 RESID 226 (Q): CA 56.956 56.956 59.131 -2.175 RESID 226 (Q): CB 24.619 24.619 28.001 -3.382 RESID 226 (Q): H 8.333 8.333 8.403 -0.070 RESID 227 (S): N 119.603 119.603 114.858 4.745 RESID 227 (S): HA 3.980 3.980 4.080 -0.100 RESID 227 (S): CA 59.900 59.900 61.280 -1.380 RESID 227 (S): H 8.552 8.552 8.158 0.394 RESID 228 (Y): N 119.238 119.238 123.361 -4.123 RESID 228 (Y): HA 3.092 3.092 3.865 -0.773 RESID 228 (Y): CA 57.647 57.647 60.754 -3.107 RESID 228 (Y): CB 35.000 35.000 38.346 -3.346 RESID 228 (Y): H 6.406 6.406 7.335 -0.929 RESID 229 (I): N 117.976 117.976 114.456 3.520 RESID 229 (I): HA 3.305 3.305 3.261 0.044 RESID 229 (I): CA 59.555 59.555 63.102 -3.546 RESID 229 (I): CB 33.770 33.770 37.439 -3.669 RESID 229 (I): H 8.335 8.335 7.806 0.529 RESID 230 (A): N 125.103 125.103 120.158 4.945 RESID 230 (A): HA 3.843 3.843 4.070 -0.227 RESID 230 (A): CA 51.974 51.974 53.687 -1.713 RESID 230 (A): CB 14.870 14.870 18.317 -3.447 RESID 230 (A): H 7.846 7.846 7.292 0.554 RESID 231 (A): N 121.300 121.300 120.857 0.443 RESID 231 (A): HA 2.892 2.892 3.149 -0.257 RESID 231 (A): CA 51.377 51.377 53.447 -2.070 RESID 231 (A): CB 15.256 15.256 19.099 -3.843 RESID 231 (A): H 7.089 7.089 6.970 0.119 RESID 232 (I): N 110.635 110.635 110.876 -0.241 RESID 232 (I): HA 3.606 3.606 4.268 -0.662 RESID 232 (I): CA 59.771 59.771 60.186 -0.415 RESID 232 (I): CB 34.000 34.000 37.199 -3.199 RESID 232 (I): H 7.622 7.622 7.076 0.546 RESID 233 (S): N 116.296 116.296 116.167 0.129 RESID 233 (S): HA 4.114 4.114 4.236 -0.121 RESID 233 (S): CA 57.670 57.670 58.994 -1.324 RESID 233 (S): CB 59.844 59.844 63.648 -3.804 RESID 233 (S): H 7.870 7.870 7.432 0.438 RESID 234 (A): N 124.630 124.630 122.104 2.526 RESID 234 (A): HA 4.325 4.325 4.482 -0.157 RESID 234 (A): CA 50.156 50.156 51.566 -1.410 RESID 234 (A): CB 15.990 15.990 20.564 -4.574 RESID 234 (A): H 7.149 7.149 7.121 0.028 RESID 235 (R): N 114.759 114.759 120.098 -5.339 RESID 235 (R): HA 3.765 3.765 3.943 -0.178 RESID 235 (R): CA 57.750 57.750 58.061 -0.311 RESID 235 (R): CB 26.700 26.700 30.673 -3.973 RESID 235 (R): H 7.422 7.422 8.505 -1.083 RESID 236 (F): N 117.014 117.014 116.054 0.960 RESID 236 (F): HA 5.663 5.663 5.378 0.285 RESID 236 (F): CA 52.925 52.925 56.141 -3.216 RESID 236 (F): CB 38.604 38.604 41.192 -2.588 RESID 236 (F): H 8.421 8.421 7.625 0.796 RESID 237 (V): N 120.780 120.780 120.554 0.226 RESID 237 (V): HA 4.319 4.319 4.539 -0.220 RESID 237 (V): CA 57.200 57.200 60.572 -3.372 RESID 237 (V): CB 32.790 32.790 32.994 -0.204 RESID 237 (V): H 8.742 8.742 7.994 0.748 RESID 238 (Q): N 126.744 126.744 121.693 5.051 RESID 238 (Q): HA 4.413 4.413 4.442 -0.029 RESID 238 (Q): CA 51.800 51.800 56.204 -4.404 RESID 238 (Q): CB 24.970 24.970 29.098 -4.128 RESID 238 (Q): H 8.605 8.605 8.534 0.071 RESID 239 (L): N 128.655 128.655 123.283 5.372 RESID 239 (L): HA 4.278 4.278 4.651 -0.373 RESID 239 (L): CA 51.400 51.400 53.403 -2.003 RESID 239 (L): CB 38.950 38.950 41.708 -2.758 RESID 239 (L): H 9.109 9.109 8.231 0.878 RESID 240 (Q): N 123.073 123.073 116.940 6.133 RESID 240 (Q): HA 5.158 5.158 4.321 0.837 RESID 240 (Q): CA 51.336 51.336 57.140 -5.804 RESID 240 (Q): CB 27.440 27.440 29.283 -1.843 RESID 240 (Q): H 7.914 7.914 7.804 0.110 RESID 241 (H): N 124.563 124.563 121.462 3.101 RESID 241 (H): HA 4.474 4.474 4.724 -0.250 RESID 241 (H): CA 53.544 53.544 55.978 -2.434 RESID 241 (H): CB 29.380 29.380 31.916 -2.536 RESID 241 (H): H 8.410 8.410 8.785 -0.375 RESID 243 (E): HA 4.184 4.184 4.327 -0.143 RESID 243 (E): CA 53.556 53.556 56.481 -2.925 RESID 244 (I): N 122.000 122.000 121.341 0.659 RESID 244 (I): CB 34.812 34.812 39.014 -4.202 RESID 244 (I): H 8.175 8.175 7.496 0.679 RESID 245 (D): N 128.457 128.457 122.989 5.468 RESID 245 (D): HA 5.239 5.239 4.755 0.484 RESID 245 (D): CA 50.399 50.399 53.136 -2.737 RESID 245 (D): CB 38.200 38.200 42.522 -4.322 RESID 245 (D): H 8.367 8.367 8.447 -0.080 RESID 246 (K): N 124.528 124.528 120.757 3.771 RESID 246 (K): HA 4.604 4.604 4.591 0.013 RESID 246 (K): CA 51.500 51.500 56.058 -4.558 RESID 246 (K): CB 33.700 33.700 36.162 -2.462 RESID 246 (K): H 8.604 8.604 8.346 0.258 RESID 247 (R): N 127.781 127.781 121.523 6.258 RESID 247 (R): HA 4.817 4.817 5.431 -0.614 RESID 247 (R): CA 53.000 53.000 55.418 -2.418 RESID 247 (R): CB 28.125 28.125 33.767 -5.642 RESID 247 (R): H 8.563 8.563 8.515 0.048 RESID 248 (V): N 121.150 121.150 118.733 2.417 RESID 248 (V): HA 4.909 4.909 4.434 0.475 RESID 248 (V): CA 56.105 56.105 61.204 -5.099 RESID 248 (V): CB 30.376 30.376 36.528 -6.152 RESID 248 (V): H 9.122 9.122 8.545 0.577 RESID 249 (E): N 121.810 121.810 125.975 -4.165 RESID 249 (E): HA 5.024 5.024 4.805 0.219 RESID 249 (E): CA 51.188 51.188 54.383 -3.196 RESID 249 (E): CB 29.344 29.344 31.491 -2.147 RESID 249 (E): H 8.178 8.178 8.280 -0.102 RESID 250 (V): N 124.485 124.485 122.603 1.882 RESID 250 (V): HA 5.101 5.101 5.129 -0.028 RESID 250 (V): CA 57.286 57.286 59.524 -2.238 RESID 250 (V): CB 30.926 30.926 34.113 -3.187 RESID 250 (V): H 9.034 9.034 8.388 0.646 RESID 251 (K): N 123.500 123.500 119.318 4.182 RESID 251 (K): HA 4.954 4.954 4.868 0.086 RESID 251 (K): CA 50.134 50.134 53.564 -3.430 RESID 251 (K): CB 31.500 31.500 33.049 -1.549 RESID 251 (K): H 8.909 8.909 9.132 -0.223 RESID 252 (P): HA 4.559 4.559 4.593 -0.034 RESID 252 (P): CA 61.000 61.000 63.702 -2.702 RESID 252 (P): CB 29.156 29.156 31.933 -2.777 RESID 253 (Y): N 124.363 124.363 126.083 -1.720 RESID 253 (Y): HA 4.433 4.433 4.631 -0.198 RESID 253 (Y): CA 56.244 56.244 57.455 -1.211 RESID 253 (Y): CB 37.156 37.156 40.495 -3.339 RESID 253 (Y): H 8.558 8.558 8.365 0.193 RESID 254 (V): HA 3.956 3.956 4.313 -0.357 RESID 254 (V): CA 58.105 58.105 60.782 -2.676 RESID 254 (V): CB 29.956 29.956 34.868 -4.912 N HA C CA CB H RESID 58 (E): 1.864 ----- ----- ----- ----- 0.018 RESID 59 (R): 1.387 ----- ----- ----- ----- -0.165 RESID 60 (V): 12.491 0.306 ----- -4.792 -1.485 -0.373 RESID 61 (E): 3.632 0.192 ----- -2.774 -3.556 0.406 RESID 62 (R): ----- ----- ----- ----- -0.675 ----- RESID 63 (Y): 0.111 0.852 ----- -3.698 -2.483 0.235 RESID 64 (S): -4.210 ----- ----- ----- ----- 0.098 RESID 65 (R): 5.414 -0.193 ----- -0.791 -3.064 0.289 RESID 66 (K): 0.675 0.036 ----- -3.246 ----- 1.199 RESID 67 (V): 4.192 -0.097 ----- -2.534 -3.287 0.799 RESID 68 (F): -0.714 ----- ----- ----- -4.578 -0.771 RESID 69 (V): 0.152 0.457 ----- -2.705 -4.689 -0.496 RESID 70 (G): -5.010 ----- ----- ----- ----- 0.644 RESID 71 (G): 2.757 ----- ----- -3.173 ----- -0.860 RESID 72 (L): ----- -0.382 ----- -3.168 ----- ----- RESID 74 (P): ----- 0.019 ----- -3.993 ----- ----- RESID 75 (D): -1.989 -0.891 ----- -4.133 -6.697 0.734 RESID 76 (I): -0.398 ----- ----- ----- 0.280 -1.467 RESID 77 (D): 6.406 0.874 ----- -7.915 0.398 0.078 RESID 78 (E): -2.218 -0.669 ----- 0.500 -1.424 0.425 RESID 79 (D): 0.435 -0.065 ----- -3.206 -4.600 -0.364 RESID 80 (E): 4.544 0.140 ----- -3.443 -2.946 0.929 RESID 81 (I): 7.514 -0.508 ----- -0.864 -2.575 1.347 RESID 82 (T): -0.851 -0.437 ----- -1.171 -3.343 0.827 RESID 83 (A): -0.807 -0.621 ----- -1.335 -3.457 0.982 RESID 84 (S): -1.364 -0.073 ----- -2.712 -3.196 0.236 RESID 85 (F): -3.435 0.106 ----- -2.162 0.047 -0.195 RESID 86 (R): 1.874 ----- ----- ----- -3.901 -0.076 RESID 87 (R): 0.597 -0.015 ----- -3.523 -4.161 -0.055 RESID 88 (F): 1.184 -0.168 ----- -2.567 -5.514 0.142 RESID 89 (G): 5.354 ----- ----- -3.308 ----- 0.357 RESID 90 (P): ----- -0.204 ----- -2.935 -2.902 ----- RESID 91 (L): 2.853 0.187 ----- -0.700 -4.519 0.050 RESID 92 (I): -1.052 -0.160 ----- -2.101 -3.322 -0.816 RESID 93 (V): 1.730 ----- ----- ----- -5.021 0.018 RESID 94 (D): 0.805 ----- ----- ----- -2.118 0.087 RESID 95 (W): 1.777 ----- ----- ----- ----- -0.013 RESID 98 (K): 2.361 -0.492 ----- 0.328 ----- 0.353 RESID 99 (A): ----- -0.291 ----- -0.400 -3.448 ----- RESID 100 (E): -0.364 0.334 ----- -2.735 ----- -0.290 RESID 104 (Y): 3.629 ----- ----- ----- ----- 1.009 RESID 105 (F): 2.840 0.922 ----- -7.294 -0.392 -0.230 RESID 108 (K): -8.104 ----- ----- ----- ----- -0.655 RESID 110 (Y): -3.001 0.229 ----- -3.844 ----- -0.686 RESID 111 (A): -2.838 0.054 ----- -3.918 -3.374 -0.448 RESID 112 (F): -0.532 0.149 ----- -4.699 -4.289 0.993 RESID 113 (L): -0.952 -0.865 ----- -4.806 -6.292 -0.052 RESID 114 (L): 3.290 ----- ----- ----- -7.002 -0.043 RESID 115 (F): 4.581 0.102 ----- -0.657 -6.959 -0.588 RESID 116 (Q): 2.110 -0.533 ----- -1.496 -3.303 -0.802 RESID 117 (D): -1.523 0.169 ----- -3.712 -1.261 0.742 RESID 118 (E): 2.628 -0.547 ----- -0.335 ----- 0.405 RESID 119 (S): 1.620 ----- ----- ----- -3.290 0.093 RESID 120 (S): 1.271 -0.231 ----- -2.550 -2.402 -0.245 RESID 121 (V): 2.974 0.782 ----- -6.202 -3.037 0.020 RESID 122 (Q): -2.931 -0.333 ----- -2.785 -2.964 -0.704 RESID 123 (A): -1.663 -0.021 ----- -2.731 -3.390 -0.287 RESID 124 (L): 5.600 -0.084 ----- -2.472 -3.392 0.434 RESID 125 (I): 3.563 -0.453 ----- -0.102 -3.495 0.965 RESID 126 (D): -0.940 -0.286 ----- -1.678 -4.410 0.510 RESID 127 (A): 0.370 -0.079 ----- -3.634 -1.825 -0.356 RESID 128 (C): 0.077 -0.600 ----- 1.291 -4.089 0.067 RESID 129 (I): 0.405 0.076 ----- -4.128 -2.230 0.735 RESID 130 (E): 3.793 0.698 ----- -3.287 -4.817 0.136 RESID 131 (E): 7.307 0.013 ----- -2.360 -1.536 0.528 RESID 132 (D): ----- -0.093 ----- -3.959 -3.838 ----- RESID 133 (G): 0.445 ----- ----- -2.824 ----- 0.478 RESID 134 (K): 4.445 -0.288 ----- -3.000 ----- 0.535 RESID 135 (L): 4.293 0.338 ----- -4.327 -5.654 0.211 RESID 136 (Y): 0.003 0.178 ----- -3.380 -2.641 0.199 RESID 137 (L): 3.191 ----- ----- ----- -3.189 -0.288 RESID 138 (C): 0.493 0.302 ----- -1.998 -3.183 -0.196 RESID 139 (V): -1.992 -0.094 ----- -2.806 ----- 0.152 RESID 140 (S): -0.486 1.129 ----- -4.564 -0.346 -0.332 RESID 141 (S): 3.348 ----- ----- ----- ----- 1.398 RESID 142 (P): ----- -0.384 ----- -1.484 ----- ----- RESID 143 (T): -11.074 0.031 ----- -5.018 -2.231 -0.419 RESID 144 (I): 7.328 -0.313 ----- -2.142 -2.959 0.297 RESID 145 (K): 5.434 0.250 ----- -6.939 -3.522 -0.004 RESID 146 (D): 7.805 -1.033 ----- -1.110 -6.676 1.133 RESID 147 (K): 3.439 ----- ----- ----- ----- 0.012 RESID 148 (P): ----- ----- ----- ----- -3.854 ----- RESID 149 (V): 5.514 0.555 ----- -2.902 -5.455 0.261 RESID 150 (Q): 1.051 ----- ----- ----- -4.675 0.957 RESID 151 (I): 6.049 ----- ----- ----- -6.371 -0.052 RESID 152 (R): 1.119 0.566 ----- -4.394 ----- 1.144 RESID 153 (P): ----- 0.805 ----- -3.854 -1.914 ----- RESID 154 (W): 2.269 0.393 ----- -4.190 ----- 2.598 RESID 155 (N): 8.695 -0.139 ----- -1.935 -4.929 0.853 RESID 156 (L): 1.441 -0.362 ----- -1.012 -2.249 -0.248 RESID 157 (S): -6.031 -0.264 ----- -2.232 -4.356 0.113 RESID 158 (D): -2.178 -0.163 ----- -1.971 -4.678 -0.930 RESID 159 (S): -3.216 0.046 ----- -3.369 -2.757 -0.885 RESID 160 (D): 2.910 0.524 ----- -1.861 -0.158 -0.288 RESID 161 (F): 2.782 ----- ----- ----- -4.839 0.232 RESID 162 (V): 4.722 -0.344 ----- -2.342 -6.092 0.411 RESID 163 (M): 3.927 -0.527 ----- -2.462 -2.310 -1.310 RESID 164 (D): -2.889 ----- ----- ----- -4.485 -0.276 RESID 166 (S): 0.662 0.468 ----- -2.442 ----- -0.004 RESID 167 (Q): 0.392 ----- ----- ----- -2.368 -0.525 RESID 168 (P): ----- -0.005 ----- -4.582 -3.311 ----- RESID 169 (L): 0.299 -0.731 ----- -1.718 -6.727 0.223 RESID 170 (D): 5.461 0.003 ----- -5.553 -4.173 -0.115 RESID 171 (P): ----- -0.040 ----- -2.252 ----- ----- RESID 172 (R): 1.117 -0.082 ----- -1.579 -3.241 -0.052 RESID 173 (K): -1.442 -0.959 ----- -3.106 -3.728 -0.106 RESID 174 (T): 0.992 0.359 ----- -3.848 -5.820 0.092 RESID 175 (I): -4.780 0.399 ----- -3.113 -5.280 0.348 RESID 176 (F): -3.164 -0.190 ----- -1.702 -4.441 0.837 RESID 177 (V): 6.971 ----- ----- ----- -5.969 -0.042 RESID 178 (G): 3.726 ----- ----- -1.913 ----- 0.449 RESID 179 (G): 3.069 ----- ----- -2.337 ----- -0.626 RESID 180 (V): 1.720 -0.874 ----- -2.720 -1.878 -0.930 RESID 184 (L): 4.464 0.145 ----- -3.797 -1.678 -0.326 RESID 185 (R): 6.804 0.689 ----- -3.965 ----- 0.298 RESID 186 (A): -1.551 -0.464 ----- -1.382 -4.394 0.429 RESID 187 (V): -2.458 0.437 ----- -5.340 -3.584 1.080 RESID 188 (E): 1.954 -0.299 ----- -3.477 ----- -1.663 RESID 189 (L): -1.370 -0.326 ----- -3.143 -4.042 -0.620 RESID 190 (A): -2.173 -0.496 ----- -1.978 -3.313 0.720 RESID 191 (M): -2.016 -0.327 ----- -1.832 -3.153 0.333 RESID 192 (I): 0.482 -0.067 ----- -2.933 -1.839 0.732 RESID 193 (M): -1.363 -0.001 ----- -3.289 -3.017 0.054 RESID 194 (D): 4.035 -0.362 ----- -0.908 -1.188 1.002 RESID 195 (R): 0.013 -0.204 ----- -1.793 -3.339 0.540 RESID 196 (L): -0.249 -0.340 ----- -1.354 -3.716 -0.321 RESID 197 (Y): -2.673 0.170 ----- -0.966 0.831 0.559 RESID 198 (G): 2.080 ----- ----- -4.542 ----- 0.036 RESID 199 (G): -10.937 ----- ----- -0.475 ----- -0.442 RESID 200 (V): 2.612 -0.144 ----- -2.183 ----- 0.490 RESID 201 (C): -2.513 0.345 ----- -3.851 -3.806 0.664 RESID 202 (Y): 7.358 0.526 ----- -3.067 -2.345 -0.042 RESID 203 (A): 5.146 ----- ----- ----- -1.581 0.780 RESID 204 (G): 1.095 ----- ----- -4.376 ----- 0.747 RESID 205 (I): 3.505 -0.717 ----- -4.531 -2.570 0.514 RESID 206 (D): 4.047 ----- ----- ----- -4.687 0.281 RESID 207 (T): -2.106 ----- ----- ----- -2.932 0.300 RESID 208 (D): -1.901 ----- ----- ----- -3.666 0.291 RESID 209 (P): ----- 0.002 ----- -2.513 ----- ----- RESID 210 (E): -1.618 0.180 ----- -2.138 -2.266 -0.672 RESID 211 (L): 6.296 0.076 ----- -2.894 ----- 2.609 RESID 212 (K): 3.771 0.318 ----- -4.024 ----- 0.491 RESID 213 (Y): 1.563 ----- ----- ----- ----- 0.360 RESID 214 (P): ----- -0.341 ----- -1.797 ----- ----- RESID 215 (K): -1.959 0.116 ----- -2.509 -2.783 0.466 RESID 216 (G): 2.121 ----- ----- -2.854 ----- -0.167 RESID 217 (A): 0.669 0.421 ----- -2.417 -1.443 0.262 RESID 218 (G): -0.392 ----- ----- -0.712 ----- 0.382 RESID 219 (R): 0.971 0.347 ----- -3.231 -1.859 0.661 RESID 220 (V): -1.755 ----- ----- ----- -4.898 -0.032 RESID 221 (A): 4.991 -0.241 ----- -2.414 -3.116 0.294 RESID 222 (F): 1.165 0.608 ----- -3.101 -2.592 0.034 RESID 223 (S): -2.011 0.137 ----- -5.784 -2.436 1.009 RESID 224 (N): -1.735 0.048 ----- -3.540 -1.772 -0.435 RESID 226 (Q): 0.064 -0.128 ----- -2.175 -3.382 -0.070 RESID 227 (S): 4.745 -0.100 ----- -1.380 ----- 0.394 RESID 228 (Y): -4.123 -0.773 ----- -3.107 -3.346 -0.929 RESID 229 (I): 3.520 0.044 ----- -3.546 -3.669 0.529 RESID 230 (A): 4.945 -0.227 ----- -1.713 -3.447 0.554 RESID 231 (A): 0.443 -0.257 ----- -2.070 -3.843 0.119 RESID 232 (I): -0.241 -0.662 ----- -0.415 -3.199 0.546 RESID 233 (S): 0.129 -0.121 ----- -1.324 -3.804 0.438 RESID 234 (A): 2.526 -0.157 ----- -1.410 -4.574 0.028 RESID 235 (R): -5.339 -0.178 ----- -0.311 -3.973 -1.083 RESID 236 (F): 0.960 0.285 ----- -3.216 -2.588 0.796 RESID 237 (V): 0.226 -0.220 ----- -3.372 -0.204 0.748 RESID 238 (Q): 5.051 -0.029 ----- -4.404 -4.128 0.071 RESID 239 (L): 5.372 -0.373 ----- -2.003 -2.758 0.878 RESID 240 (Q): 6.133 0.837 ----- -5.804 -1.843 0.110 RESID 241 (H): 3.101 -0.250 ----- -2.434 -2.536 -0.375 RESID 243 (E): ----- -0.143 ----- -2.925 ----- ----- RESID 244 (I): 0.659 ----- ----- ----- -4.202 0.679 RESID 245 (D): 5.468 0.484 ----- -2.737 -4.322 -0.080 RESID 246 (K): 3.771 0.013 ----- -4.558 -2.462 0.258 RESID 247 (R): 6.258 -0.614 ----- -2.418 -5.642 0.048 RESID 248 (V): 2.417 0.475 ----- -5.099 -6.152 0.577 RESID 249 (E): -4.165 0.219 ----- -3.196 -2.147 -0.102 RESID 250 (V): 1.882 -0.028 ----- -2.238 -3.187 0.646 RESID 251 (K): 4.182 0.086 ----- -3.430 -1.549 -0.223 RESID 252 (P): ----- -0.034 ----- -2.702 -2.777 ----- RESID 253 (Y): -1.720 -0.198 ----- -1.211 -3.339 0.193 RESID 254 (V): ----- -0.357 ----- -2.676 -4.912 ----- DATA CS_STAT_INFO N RMS: 3.747 ppm Count: 166 Average Difference: -1.264 +/- 3.538 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 160 Average Difference: 0.033 +/- 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: 3.172 ppm Count: 150 Average Difference: 2.804 +/- 1.488 ppm DATA CS_STAT_INFO CB RMS: 3.692 ppm Count: 140 Average Difference: 3.346 +/- 1.566 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 166 Average Difference: -0.166 +/- 0.621 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.468 35.468 38.832 -3.364 RESID 58 (E): N 120.363 120.363 118.624 1.739 RESID 58 (E): H 8.395 8.395 8.297 0.098 RESID 59 (R): N 122.663 122.663 120.293 2.370 RESID 59 (R): H 8.325 8.325 7.832 0.493 RESID 60 (V): N 123.499 123.499 119.781 3.718 RESID 60 (V): HA 4.104 4.104 4.380 -0.276 RESID 60 (V): CA 58.633 58.633 61.488 -2.855 RESID 60 (V): CB 29.469 29.469 34.394 -4.925 RESID 60 (V): H 8.178 8.178 8.428 -0.250 RESID 61 (E): N 125.053 125.053 125.566 -0.513 RESID 61 (E): HA 4.227 4.227 4.585 -0.358 RESID 61 (E): CA 53.560 53.560 54.974 -1.414 RESID 61 (E): CB 27.328 27.328 32.586 -5.258 RESID 61 (E): H 8.409 8.409 8.443 -0.034 RESID 62 (R): CB 30.083 30.083 31.171 -1.088 RESID 63 (Y): N 119.617 119.617 119.611 0.006 RESID 63 (Y): HA 5.614 5.614 5.342 0.272 RESID 63 (Y): CA 53.400 53.400 54.174 -0.774 RESID 63 (Y): CB 39.590 39.590 40.042 -0.452 RESID 63 (Y): H 8.834 8.834 7.797 1.037 RESID 64 (S): N 111.147 111.147 115.647 -4.500 RESID 64 (S): H 8.671 8.671 8.379 0.292 RESID 65 (R): N 126.377 126.377 119.012 7.365 RESID 65 (R): HA 4.164 4.164 4.279 -0.115 RESID 65 (R): CA 56.006 56.006 57.068 -1.062 RESID 65 (R): CB 27.010 27.010 29.922 -2.912 RESID 65 (R): H 8.962 8.962 8.434 0.528 RESID 66 (K): N 120.363 120.363 121.157 -0.794 RESID 66 (K): HA 5.252 5.252 5.183 0.069 RESID 66 (K): CA 51.494 51.494 55.142 -3.648 RESID 66 (K): H 8.277 8.277 6.978 1.300 RESID 67 (V): N 127.169 127.169 124.822 2.347 RESID 67 (V): HA 4.381 4.381 4.502 -0.121 RESID 67 (V): CA 57.844 57.844 60.309 -2.465 RESID 67 (V): CB 32.834 32.834 35.232 -2.398 RESID 67 (V): H 9.393 9.393 8.269 1.124 RESID 68 (F): N 127.439 127.439 128.584 -1.145 RESID 68 (F): CB 37.094 37.094 40.352 -3.258 RESID 68 (F): H 7.479 7.479 8.915 -1.436 RESID 69 (V): N 126.365 126.365 127.846 -1.481 RESID 69 (V): HA 5.053 5.053 4.446 0.607 RESID 69 (V): CA 56.056 56.056 60.844 -4.788 RESID 69 (V): CB 30.388 30.388 32.712 -2.324 RESID 69 (V): H 7.950 7.950 8.529 -0.579 RESID 70 (G): N 109.507 109.507 110.169 -0.662 RESID 70 (G): H 8.748 8.748 6.656 2.092 RESID 71 (G): N 110.130 110.130 108.093 2.037 RESID 71 (G): CA 42.756 42.756 45.106 -2.350 RESID 71 (G): H 7.877 7.877 8.517 -0.640 RESID 72 (L): HA 3.982 3.982 4.896 -0.914 RESID 72 (L): CA 50.088 50.088 52.860 -2.772 RESID 74 (P): HA 4.334 4.334 4.375 -0.041 RESID 74 (P): CA 60.614 60.614 64.243 -3.630 RESID 75 (D): N 114.536 114.536 117.028 -2.492 RESID 75 (D): HA 3.994 3.994 4.840 -0.846 RESID 75 (D): CA 48.860 48.860 53.736 -4.876 RESID 75 (D): CB 35.751 35.751 41.879 -6.128 RESID 75 (D): H 8.300 8.300 8.246 0.054 RESID 76 (I): N 118.839 118.839 121.241 -2.402 RESID 76 (I): CB 38.025 38.025 41.245 -3.220 RESID 76 (I): H 6.946 6.946 7.544 -0.598 RESID 77 (D): N 124.806 124.806 122.324 2.482 RESID 77 (D): HA 4.970 4.970 5.015 -0.045 RESID 77 (D): CA 48.440 48.440 52.714 -4.274 RESID 77 (D): CB 39.635 39.635 42.653 -3.018 RESID 77 (D): H 8.119 8.119 8.263 -0.144 RESID 78 (E): N 117.942 117.942 118.774 -0.832 RESID 78 (E): HA 3.865 3.865 4.089 -0.224 RESID 78 (E): CA 57.450 57.450 59.801 -2.352 RESID 78 (E): CB 29.787 29.787 30.181 -0.394 RESID 78 (E): H 8.607 8.607 8.740 -0.133 RESID 79 (D): N 122.190 122.190 118.953 3.237 RESID 79 (D): HA 4.441 4.441 4.499 -0.058 RESID 79 (D): CA 54.640 54.640 57.435 -2.795 RESID 79 (D): CB 36.730 36.730 41.194 -4.464 RESID 79 (D): H 8.580 8.580 8.897 -0.317 RESID 80 (E): N 123.463 123.463 119.895 3.568 RESID 80 (E): HA 4.251 4.251 4.269 -0.018 RESID 80 (E): CA 55.610 55.610 57.964 -2.354 RESID 80 (E): CB 26.515 26.515 29.287 -2.772 RESID 80 (E): H 8.601 8.601 7.788 0.813 RESID 81 (I): N 122.290 122.290 119.547 2.743 RESID 81 (I): HA 3.592 3.592 3.941 -0.349 RESID 81 (I): CA 63.689 63.689 65.327 -1.638 RESID 81 (I): CB 35.100 35.100 38.088 -2.988 RESID 81 (I): H 8.857 8.857 7.754 1.103 RESID 82 (T): N 116.051 116.051 115.830 0.221 RESID 82 (T): HA 3.669 3.669 4.086 -0.417 RESID 82 (T): CA 65.000 65.000 66.808 -1.808 RESID 82 (T): CB 65.353 65.353 68.338 -2.985 RESID 82 (T): H 8.528 8.528 7.752 0.776 RESID 83 (A): N 121.471 121.471 121.717 -0.246 RESID 83 (A): HA 4.019 4.019 4.333 -0.314 RESID 83 (A): CA 51.995 51.995 54.171 -2.176 RESID 83 (A): CB 15.133 15.133 18.224 -3.091 RESID 83 (A): H 8.349 8.349 7.536 0.813 RESID 84 (S): N 113.400 113.400 114.098 -0.698 RESID 84 (S): HA 4.223 4.223 4.104 0.119 RESID 84 (S): CA 58.724 58.724 60.488 -1.764 RESID 84 (S): CB 60.389 60.389 63.631 -3.242 RESID 84 (S): H 7.833 7.833 7.470 0.363 RESID 85 (F): N 114.599 114.599 115.801 -1.202 RESID 85 (F): HA 4.963 4.963 4.900 0.063 RESID 85 (F): CA 55.880 55.880 57.855 -1.975 RESID 85 (F): CB 38.832 38.832 39.777 -0.945 RESID 85 (F): H 7.496 7.496 7.548 -0.052 RESID 86 (R): N 121.909 121.909 120.928 0.981 RESID 86 (R): CB 25.880 25.880 29.839 -3.959 RESID 86 (R): H 8.271 8.271 7.604 0.667 RESID 87 (R): N 117.880 117.880 118.330 -0.450 RESID 87 (R): HA 4.050 4.050 4.103 -0.053 RESID 87 (R): CA 54.220 54.220 57.822 -3.602 RESID 87 (R): CB 25.306 25.306 28.967 -3.661 RESID 87 (R): H 7.910 7.910 8.101 -0.191 RESID 88 (F): N 118.900 118.900 117.534 1.366 RESID 88 (F): HA 4.562 4.562 4.827 -0.265 RESID 88 (F): CA 55.800 55.800 57.552 -1.752 RESID 88 (F): CB 35.200 35.200 40.424 -5.224 RESID 88 (F): H 7.683 7.683 7.593 0.090 RESID 89 (G): N 110.827 110.827 106.059 4.768 RESID 89 (G): CA 41.556 41.556 44.579 -3.023 RESID 89 (G): H 7.753 7.753 7.432 0.321 RESID 90 (P): HA 4.343 4.343 4.633 -0.290 RESID 90 (P): CA 60.550 60.550 63.238 -2.688 RESID 90 (P): CB 29.152 29.152 32.373 -3.221 RESID 91 (L): N 121.283 121.283 118.725 2.558 RESID 91 (L): HA 5.067 5.067 4.879 0.188 RESID 91 (L): CA 52.156 52.156 52.986 -0.830 RESID 91 (L): CB 40.629 40.629 45.121 -4.492 RESID 91 (L): H 8.126 8.126 7.990 0.136 RESID 92 (I): N 116.247 116.247 111.900 4.347 RESID 92 (I): HA 4.364 4.364 4.740 -0.376 RESID 92 (I): CA 56.826 56.826 58.693 -1.867 RESID 92 (I): CB 38.677 38.677 41.527 -2.850 RESID 92 (I): H 7.710 7.710 8.228 -0.518 RESID 93 (V): N 123.750 123.750 120.584 3.166 RESID 93 (V): CB 30.370 30.370 34.262 -3.892 RESID 93 (V): H 8.546 8.546 8.558 -0.012 RESID 94 (D): N 125.735 125.735 123.804 1.931 RESID 94 (D): CB 43.406 43.406 44.005 -0.599 RESID 94 (D): H 9.225 9.225 9.100 0.125 RESID 95 (W): N 117.467 117.467 113.987 3.480 RESID 95 (W): H 7.707 7.707 7.609 0.098 RESID 98 (K): N 123.557 123.557 119.383 4.174 RESID 98 (K): HA 3.705 3.705 3.514 0.191 RESID 98 (K): CA 57.056 57.056 56.429 0.627 RESID 98 (K): H 7.822 7.822 7.990 -0.168 RESID 99 (A): HA 4.117 4.117 4.046 0.071 RESID 99 (A): CA 50.970 50.970 53.712 -2.742 RESID 99 (A): CB 15.188 15.188 18.418 -3.230 RESID 100 (E): N 116.700 116.700 121.262 -4.562 RESID 100 (E): HA 4.198 4.198 4.358 -0.160 RESID 100 (E): CA 54.314 54.314 55.933 -1.619 RESID 100 (E): H 8.119 8.119 8.764 -0.645 RESID 104 (Y): N 122.500 122.500 114.124 8.376 RESID 104 (Y): H 8.486 8.486 8.153 0.333 RESID 105 (F): N 118.022 118.022 122.658 -4.636 RESID 105 (F): HA 5.030 5.030 4.865 0.165 RESID 105 (F): CA 50.300 50.300 54.032 -3.732 RESID 105 (F): CB 37.016 37.016 41.948 -4.932 RESID 105 (F): H 7.588 7.588 7.829 -0.241 RESID 108 (K): N 117.363 117.363 117.093 0.270 RESID 108 (K): H 8.111 8.111 6.943 1.168 RESID 110 (Y): N 115.171 115.171 114.937 0.234 RESID 110 (Y): HA 5.311 5.311 4.905 0.406 RESID 110 (Y): CA 51.644 51.644 54.807 -3.163 RESID 110 (Y): H 7.051 7.051 7.016 0.035 RESID 111 (A): N 118.700 118.700 123.297 -4.597 RESID 111 (A): HA 4.326 4.326 4.129 0.197 RESID 111 (A): CA 47.220 47.220 50.926 -3.706 RESID 111 (A): CB 19.236 19.236 21.972 -2.736 RESID 111 (A): H 8.436 8.436 8.020 0.416 RESID 112 (F): N 114.117 114.117 114.040 0.077 RESID 112 (F): HA 5.427 5.427 5.346 0.082 RESID 112 (F): CA 52.500 52.500 57.001 -4.500 RESID 112 (F): CB 38.500 38.500 43.000 -4.500 RESID 112 (F): H 9.209 9.209 8.368 0.841 RESID 113 (L): N 120.873 120.873 120.655 0.218 RESID 113 (L): HA 4.370 4.370 5.108 -0.738 RESID 113 (L): CA 49.200 49.200 54.013 -4.813 RESID 113 (L): CB 38.310 38.310 45.564 -7.254 RESID 113 (L): H 9.245 9.245 9.297 -0.052 RESID 114 (L): N 124.400 124.400 122.845 1.555 RESID 114 (L): CB 37.230 37.230 43.811 -6.581 RESID 114 (L): H 8.883 8.883 9.035 -0.152 RESID 115 (F): N 124.600 124.600 124.558 0.042 RESID 115 (F): HA 5.162 5.162 4.764 0.398 RESID 115 (F): CA 56.500 56.500 59.012 -2.512 RESID 115 (F): CB 36.456 36.456 41.235 -4.779 RESID 115 (F): H 8.607 8.607 9.583 -0.976 RESID 116 (Q): N 121.736 121.736 120.253 1.483 RESID 116 (Q): HA 3.997 3.997 4.382 -0.385 RESID 116 (Q): CA 55.601 55.601 57.081 -1.480 RESID 116 (Q): CB 26.912 26.912 29.431 -2.519 RESID 116 (Q): H 8.183 8.183 8.494 -0.311 RESID 117 (D): N 117.409 117.409 118.746 -1.337 RESID 117 (D): HA 5.042 5.042 4.910 0.132 RESID 117 (D): CA 49.600 49.600 53.006 -3.406 RESID 117 (D): CB 41.779 41.779 43.370 -1.591 RESID 117 (D): H 8.982 8.982 8.226 0.756 RESID 118 (E): N 125.844 125.844 122.269 3.575 RESID 118 (E): HA 3.825 3.825 4.288 -0.463 RESID 118 (E): CA 57.140 57.140 58.359 -1.219 RESID 118 (E): H 9.323 9.323 8.933 0.390 RESID 119 (S): N 115.927 115.927 114.557 1.370 RESID 119 (S): CB 60.690 60.690 63.584 -2.894 RESID 119 (S): H 8.950 8.950 8.757 0.193 RESID 120 (S): N 119.663 119.663 119.142 0.521 RESID 120 (S): HA 4.149 4.149 4.484 -0.335 RESID 120 (S): CA 58.700 58.700 61.978 -3.278 RESID 120 (S): CB 60.644 60.644 63.405 -2.761 RESID 120 (S): H 7.714 7.714 7.963 -0.249 RESID 121 (V): N 120.000 120.000 120.268 -0.268 RESID 121 (V): HA 4.155 4.155 3.059 1.096 RESID 121 (V): CA 58.606 58.606 63.349 -4.743 RESID 121 (V): CB 27.800 27.800 30.812 -3.012 RESID 121 (V): H 7.434 7.434 7.134 0.300 RESID 122 (Q): N 117.037 117.037 120.610 -3.573 RESID 122 (Q): HA 3.693 3.693 4.247 -0.554 RESID 122 (Q): CA 55.360 55.360 58.319 -2.958 RESID 122 (Q): CB 25.100 25.100 28.216 -3.116 RESID 122 (Q): H 7.202 7.202 8.009 -0.807 RESID 123 (A): N 120.136 120.136 122.547 -2.411 RESID 123 (A): HA 4.127 4.127 4.098 0.029 RESID 123 (A): CA 51.920 51.920 54.568 -2.648 RESID 123 (A): CB 15.072 15.072 18.371 -3.299 RESID 123 (A): H 7.235 7.235 7.555 -0.320 RESID 124 (L): N 120.600 120.600 118.557 2.043 RESID 124 (L): HA 2.672 2.672 2.576 0.096 RESID 124 (L): CA 54.105 54.105 57.055 -2.950 RESID 124 (L): CB 37.712 37.712 41.296 -3.584 RESID 124 (L): H 7.532 7.532 7.246 0.286 RESID 125 (I): N 120.369 120.369 114.875 5.494 RESID 125 (I): HA 3.446 3.446 3.811 -0.365 RESID 125 (I): CA 62.644 62.644 63.193 -0.549 RESID 125 (I): CB 34.600 34.600 37.559 -2.959 RESID 125 (I): H 8.089 8.089 7.286 0.803 RESID 126 (D): N 118.733 118.733 119.070 -0.337 RESID 126 (D): HA 4.359 4.359 4.597 -0.238 RESID 126 (D): CA 53.444 53.444 54.784 -1.340 RESID 126 (D): CB 37.500 37.500 41.938 -4.438 RESID 126 (D): H 8.172 8.172 7.488 0.684 RESID 127 (A): N 120.815 120.815 121.113 -0.298 RESID 127 (A): HA 4.473 4.473 4.518 -0.045 RESID 127 (A): CA 49.200 49.200 51.834 -2.634 RESID 127 (A): CB 17.602 17.602 20.001 -2.399 RESID 127 (A): H 7.514 7.514 7.250 0.264 RESID 128 (C): N 116.900 116.900 117.051 -0.151 RESID 128 (C): HA 4.559 4.559 4.954 -0.395 RESID 128 (C): CA 58.550 58.550 58.270 0.280 RESID 128 (C): CB 26.751 26.751 30.821 -4.070 RESID 128 (C): H 7.384 7.384 7.398 -0.014 RESID 129 (I): N 121.600 121.600 122.048 -0.448 RESID 129 (I): HA 4.309 4.309 4.152 0.157 RESID 129 (I): CA 57.200 57.200 61.860 -4.660 RESID 129 (I): CB 36.637 36.637 38.848 -2.211 RESID 129 (I): H 9.127 9.127 8.320 0.807 RESID 130 (E): N 127.148 127.148 126.024 1.124 RESID 130 (E): HA 5.464 5.464 4.948 0.516 RESID 130 (E): CA 51.462 51.462 54.815 -3.353 RESID 130 (E): CB 28.314 28.314 32.846 -4.532 RESID 130 (E): H 8.508 8.508 8.573 -0.065 RESID 131 (E): N 127.311 127.311 125.494 1.817 RESID 131 (E): HA 4.571 4.571 4.791 -0.220 RESID 131 (E): CA 52.800 52.800 55.549 -2.749 RESID 131 (E): CB 29.552 29.552 29.938 -0.386 RESID 131 (E): H 9.245 9.245 8.969 0.276 RESID 132 (D): HA 4.324 4.324 4.339 -0.015 RESID 132 (D): CA 52.216 52.216 55.508 -3.292 RESID 132 (D): CB 36.975 36.975 40.020 -3.045 RESID 133 (G): N 104.248 104.248 103.163 1.085 RESID 133 (G): CA 42.443 42.443 45.228 -2.785 RESID 133 (G): H 8.909 8.909 8.055 0.854 RESID 134 (K): N 122.392 122.392 119.308 3.084 RESID 134 (K): HA 4.450 4.450 4.857 -0.407 RESID 134 (K): CA 51.844 51.844 54.332 -2.488 RESID 134 (K): H 7.931 7.931 7.402 0.529 RESID 135 (L): N 121.990 121.990 117.423 4.567 RESID 135 (L): HA 5.127 5.127 4.956 0.171 RESID 135 (L): CA 50.294 50.294 54.216 -3.922 RESID 135 (L): CB 40.538 40.538 46.459 -5.921 RESID 135 (L): H 8.178 8.178 7.842 0.336 RESID 136 (Y): N 117.324 117.324 117.146 0.178 RESID 136 (Y): HA 5.830 5.830 5.721 0.109 RESID 136 (Y): CA 53.600 53.600 57.172 -3.572 RESID 136 (Y): CB 40.320 40.320 43.331 -3.010 RESID 136 (Y): H 9.047 9.047 8.631 0.416 RESID 137 (L): N 122.045 122.045 118.600 3.445 RESID 137 (L): CB 43.737 43.737 46.552 -2.815 RESID 137 (L): H 8.794 8.794 8.955 -0.161 RESID 138 (C): N 121.348 121.348 121.198 0.150 RESID 138 (C): HA 5.147 5.147 4.681 0.466 RESID 138 (C): CA 56.522 56.522 58.310 -1.788 RESID 138 (C): CB 25.346 25.346 29.660 -4.314 RESID 138 (C): H 8.407 8.407 8.538 -0.131 RESID 139 (V): N 117.725 117.725 114.700 3.025 RESID 139 (V): HA 4.510 4.510 4.512 -0.002 RESID 139 (V): CA 56.660 56.660 59.612 -2.952 RESID 139 (V): H 8.569 8.569 7.964 0.605 RESID 140 (S): N 115.876 115.876 118.231 -2.355 RESID 140 (S): HA 5.462 5.462 4.564 0.898 RESID 140 (S): CA 54.160 54.160 59.368 -5.208 RESID 140 (S): CB 63.074 63.074 63.717 -0.643 RESID 140 (S): H 8.381 8.381 8.761 -0.380 RESID 141 (S): N 122.830 122.830 116.291 6.539 RESID 141 (S): H 9.421 9.421 8.032 1.389 RESID 142 (P): HA 4.274 4.274 4.618 -0.344 RESID 142 (P): CA 62.400 62.400 63.069 -0.669 RESID 143 (T): N 103.085 103.085 112.962 -9.877 RESID 143 (T): HA 4.402 4.402 4.371 0.031 RESID 143 (T): CA 58.600 58.600 62.709 -4.109 RESID 143 (T): CB 67.656 67.656 69.034 -1.378 RESID 143 (T): H 7.621 7.621 8.275 -0.654 RESID 144 (I): N 125.180 125.180 118.576 6.604 RESID 144 (I): HA 4.304 4.304 4.353 -0.049 RESID 144 (I): CA 57.040 57.040 59.279 -2.239 RESID 144 (I): CB 36.000 36.000 40.759 -4.759 RESID 144 (I): H 7.588 7.588 7.260 0.328 RESID 145 (K): N 125.600 125.600 120.378 5.222 RESID 145 (K): HA 4.526 4.526 4.129 0.397 RESID 145 (K): CA 51.000 51.000 58.146 -7.146 RESID 145 (K): CB 29.939 29.939 32.495 -2.556 RESID 145 (K): H 8.381 8.381 8.323 0.058 RESID 146 (D): N 123.190 123.190 118.259 4.931 RESID 146 (D): HA 3.844 3.844 4.704 -0.860 RESID 146 (D): CA 52.156 52.156 53.754 -1.598 RESID 146 (D): CB 36.184 36.184 42.410 -6.226 RESID 146 (D): H 8.848 8.848 7.713 1.135 RESID 147 (K): N 122.837 122.837 121.816 1.021 RESID 147 (K): H 8.767 8.767 8.377 0.390 RESID 148 (P): CB 28.212 28.212 32.217 -4.005 RESID 149 (V): N 124.051 124.051 123.703 0.348 RESID 149 (V): HA 5.130 5.130 4.391 0.739 RESID 149 (V): CA 56.522 56.522 60.822 -4.300 RESID 149 (V): CB 29.926 29.926 35.081 -5.154 RESID 149 (V): H 9.184 9.184 9.036 0.148 RESID 150 (Q): N 124.542 124.542 126.721 -2.179 RESID 150 (Q): CB 26.000 26.000 31.297 -5.297 RESID 150 (Q): H 8.712 8.712 8.713 -0.001 RESID 151 (I): N 128.463 128.463 121.589 6.874 RESID 151 (I): CB 34.800 34.800 40.004 -5.204 RESID 151 (I): H 8.605 8.605 8.426 0.179 RESID 152 (R): N 125.470 125.470 123.689 1.781 RESID 152 (R): HA 5.306 5.306 4.849 0.457 RESID 152 (R): CA 49.760 49.760 54.074 -4.314 RESID 152 (R): H 9.426 9.426 8.813 0.613 RESID 153 (P): HA 5.169 5.169 4.484 0.685 RESID 153 (P): CA 58.800 58.800 62.130 -3.330 RESID 153 (P): CB 30.312 30.312 32.584 -2.272 RESID 154 (W): N 124.495 124.495 122.268 2.227 RESID 154 (W): HA 5.136 5.136 4.626 0.510 RESID 154 (W): CA 53.100 53.100 56.383 -3.283 RESID 154 (W): H 10.817 10.817 8.052 2.765 RESID 155 (N): N 128.500 128.500 124.064 4.436 RESID 155 (N): HA 4.526 4.526 4.893 -0.367 RESID 155 (N): CA 49.280 49.280 52.104 -2.824 RESID 155 (N): CB 35.330 35.330 38.915 -3.585 RESID 155 (N): H 8.287 8.287 7.924 0.363 RESID 156 (L): N 124.100 124.100 122.467 1.633 RESID 156 (L): HA 4.241 4.241 4.516 -0.275 RESID 156 (L): CA 53.940 53.940 54.802 -0.862 RESID 156 (L): CB 38.056 38.056 42.011 -3.955 RESID 156 (L): H 8.416 8.416 8.160 0.256 RESID 157 (S): N 112.800 112.800 118.743 -5.943 RESID 157 (S): HA 4.323 4.323 4.573 -0.250 RESID 157 (S): CA 57.180 57.180 58.509 -1.329 RESID 157 (S): CB 59.800 59.800 63.865 -4.065 RESID 157 (S): H 8.655 8.655 9.071 -0.416 RESID 158 (D): N 119.308 119.308 120.614 -1.306 RESID 158 (D): HA 4.976 4.976 5.091 -0.115 RESID 158 (D): CA 52.200 52.200 54.121 -1.921 RESID 158 (D): CB 37.330 37.330 41.627 -4.297 RESID 158 (D): H 7.825 7.825 8.584 -0.759 RESID 159 (S): N 111.663 111.663 115.351 -3.688 RESID 159 (S): HA 4.532 4.532 4.692 -0.160 RESID 159 (S): CA 57.400 57.400 60.856 -3.456 RESID 159 (S): CB 61.000 61.000 63.805 -2.805 RESID 159 (S): H 7.715 7.715 8.637 -0.922 RESID 160 (D): N 118.997 118.997 114.620 4.377 RESID 160 (D): HA 5.342 5.342 4.927 0.415 RESID 160 (D): CA 51.400 51.400 53.162 -1.762 RESID 160 (D): CB 43.560 43.560 43.721 -0.161 RESID 160 (D): H 7.428 7.428 7.747 -0.319 RESID 161 (F): N 120.784 120.784 118.187 2.597 RESID 161 (F): CB 38.388 38.388 43.335 -4.947 RESID 161 (F): H 8.805 8.805 8.773 0.032 RESID 162 (V): N 128.592 128.592 123.913 4.679 RESID 162 (V): HA 3.926 3.926 4.448 -0.522 RESID 162 (V): CA 58.800 58.800 60.603 -1.803 RESID 162 (V): CB 28.600 28.600 35.133 -6.533 RESID 162 (V): H 8.126 8.126 7.599 0.527 RESID 163 (M): N 127.730 127.730 126.124 1.606 RESID 163 (M): HA 3.923 3.923 4.504 -0.581 RESID 163 (M): CA 53.600 53.600 55.971 -2.371 RESID 163 (M): CB 31.680 31.680 34.180 -2.500 RESID 163 (M): H 7.323 7.323 8.865 -1.542 RESID 164 (D): N 116.137 116.137 119.291 -3.154 RESID 164 (D): CB 38.550 38.550 42.663 -4.113 RESID 164 (D): H 7.829 7.829 7.971 -0.142 RESID 166 (S): N 115.763 115.763 114.153 1.610 RESID 166 (S): HA 4.296 4.296 4.500 -0.204 RESID 166 (S): CA 56.444 56.444 57.886 -1.442 RESID 166 (S): H 8.412 8.412 8.050 0.362 RESID 167 (Q): N 120.474 120.474 121.678 -1.204 RESID 167 (Q): CB 26.384 26.384 28.525 -2.141 RESID 167 (Q): H 7.057 7.057 7.750 -0.693 RESID 168 (P): HA 4.298 4.298 4.542 -0.244 RESID 168 (P): CA 58.851 58.851 62.937 -4.086 RESID 168 (P): CB 29.022 29.022 32.442 -3.420 RESID 169 (L): N 122.858 122.858 121.296 1.562 RESID 169 (L): HA 3.880 3.880 4.715 -0.835 RESID 169 (L): CA 51.825 51.825 53.612 -1.787 RESID 169 (L): CB 37.644 37.644 45.403 -7.759 RESID 169 (L): H 8.276 8.276 8.181 0.095 RESID 170 (D): N 125.147 125.147 120.519 4.628 RESID 170 (D): HA 5.034 5.034 5.002 0.032 RESID 170 (D): CA 46.658 46.658 52.049 -5.391 RESID 170 (D): CB 39.500 39.500 43.431 -3.930 RESID 170 (D): H 8.526 8.526 8.489 0.037 RESID 171 (P): HA 4.185 4.185 4.233 -0.048 RESID 171 (P): CA 61.991 61.991 64.825 -2.834 RESID 172 (R): N 114.400 114.400 115.563 -1.163 RESID 172 (R): HA 4.151 4.151 4.180 -0.029 RESID 172 (R): CA 54.264 54.264 56.095 -1.831 RESID 172 (R): CB 26.100 26.100 29.055 -2.955 RESID 172 (R): H 8.021 8.021 8.345 -0.324 RESID 173 (K): N 116.709 116.709 117.176 -0.467 RESID 173 (K): HA 3.399 3.399 4.308 -0.909 RESID 173 (K): CA 52.241 52.241 55.059 -2.818 RESID 173 (K): CB 30.412 30.412 33.845 -3.433 RESID 173 (K): H 7.503 7.503 7.809 -0.306 RESID 174 (T): N 116.000 116.000 115.984 0.016 RESID 174 (T): HA 5.575 5.575 5.203 0.372 RESID 174 (T): CA 58.370 58.370 62.257 -3.887 RESID 174 (T): CB 66.440 66.440 71.962 -5.522 RESID 174 (T): H 7.021 7.021 6.955 0.066 RESID 175 (I): N 118.745 118.745 124.111 -5.366 RESID 175 (I): HA 5.235 5.235 4.818 0.417 RESID 175 (I): CA 56.456 56.456 59.657 -3.201 RESID 175 (I): CB 36.360 36.360 41.622 -5.262 RESID 175 (I): H 9.553 9.553 9.125 0.428 RESID 176 (F): N 123.502 123.502 127.222 -3.720 RESID 176 (F): HA 5.018 5.018 5.251 -0.233 RESID 176 (F): CA 53.856 53.856 55.175 -1.319 RESID 176 (F): CB 38.872 38.872 43.105 -4.233 RESID 176 (F): H 9.532 9.532 8.551 0.981 RESID 177 (V): N 126.300 126.300 120.188 6.112 RESID 177 (V): CB 29.400 29.400 35.061 -5.661 RESID 177 (V): H 8.203 8.203 8.263 -0.060 RESID 178 (G): N 113.435 113.435 111.074 2.361 RESID 178 (G): CA 41.712 41.712 44.090 -2.378 RESID 178 (G): H 9.187 9.187 8.540 0.647 RESID 179 (G): N 110.967 110.967 107.645 3.322 RESID 179 (G): CA 42.900 42.900 45.573 -2.673 RESID 179 (G): H 8.183 8.183 8.632 -0.449 RESID 180 (V): N 119.877 119.877 120.152 -0.275 RESID 180 (V): HA 3.369 3.369 4.567 -1.198 RESID 180 (V): CA 57.674 57.674 58.899 -1.225 RESID 180 (V): CB 29.469 29.469 35.095 -5.626 RESID 180 (V): H 6.851 6.851 7.411 -0.560 RESID 184 (L): N 120.827 120.827 119.377 1.450 RESID 184 (L): HA 3.971 3.971 4.141 -0.170 RESID 184 (L): CA 53.100 53.100 55.836 -2.736 RESID 184 (L): CB 39.912 39.912 42.208 -2.296 RESID 184 (L): H 7.551 7.551 7.731 -0.180 RESID 185 (R): N 123.737 123.737 116.261 7.476 RESID 185 (R): HA 4.535 4.535 3.823 0.712 RESID 185 (R): CA 52.600 52.600 56.307 -3.707 RESID 185 (R): H 8.489 8.489 7.336 1.153 RESID 186 (A): N 125.300 125.300 128.197 -2.897 RESID 186 (A): HA 3.637 3.637 4.028 -0.391 RESID 186 (A): CA 53.700 53.700 55.217 -1.517 RESID 186 (A): CB 14.628 14.628 19.061 -4.434 RESID 186 (A): H 8.729 8.729 8.236 0.493 RESID 187 (V): N 115.513 115.513 117.724 -2.211 RESID 187 (V): HA 3.045 3.045 3.007 0.038 RESID 187 (V): CA 60.352 60.352 66.207 -5.855 RESID 187 (V): CB 27.370 27.370 31.235 -3.865 RESID 187 (V): H 8.821 8.821 7.978 0.843 RESID 188 (E): N 120.347 120.347 118.637 1.710 RESID 188 (E): HA 3.681 3.681 4.064 -0.383 RESID 188 (E): CA 55.270 55.270 58.767 -3.498 RESID 188 (E): H 6.242 6.242 7.688 -1.446 RESID 189 (L): N 119.337 119.337 120.990 -1.653 RESID 189 (L): HA 3.778 3.778 4.110 -0.332 RESID 189 (L): CA 54.688 54.688 57.843 -3.155 RESID 189 (L): CB 37.744 37.744 41.747 -4.003 RESID 189 (L): H 7.636 7.636 8.344 -0.708 RESID 190 (A): N 118.085 118.085 121.256 -3.171 RESID 190 (A): HA 3.663 3.663 4.058 -0.395 RESID 190 (A): CA 52.445 52.445 54.861 -2.416 RESID 190 (A): CB 15.400 15.400 18.602 -3.202 RESID 190 (A): H 8.230 8.230 7.589 0.641 RESID 191 (M): N 115.808 115.808 117.652 -1.844 RESID 191 (M): HA 3.965 3.965 4.212 -0.247 RESID 191 (M): CA 55.656 55.656 59.225 -3.569 RESID 191 (M): CB 28.888 28.888 32.981 -4.093 RESID 191 (M): H 7.938 7.938 7.496 0.442 RESID 192 (I): N 120.537 120.537 120.207 0.330 RESID 192 (I): HA 3.637 3.637 3.870 -0.233 RESID 192 (I): CA 62.175 62.175 64.862 -2.688 RESID 192 (I): CB 35.991 35.991 38.103 -2.112 RESID 192 (I): H 8.304 8.304 7.843 0.461 RESID 193 (M): N 115.619 115.619 117.401 -1.782 RESID 193 (M): HA 4.426 4.426 4.503 -0.077 RESID 193 (M): CA 54.156 54.156 57.008 -2.852 RESID 193 (M): CB 28.556 28.556 31.436 -2.880 RESID 193 (M): H 7.742 7.742 7.710 0.032 RESID 194 (D): N 122.357 122.357 118.794 3.563 RESID 194 (D): HA 4.329 4.329 4.716 -0.387 RESID 194 (D): CA 55.200 55.200 56.517 -1.317 RESID 194 (D): CB 39.850 39.850 41.049 -1.199 RESID 194 (D): H 8.895 8.895 7.924 0.971 RESID 195 (R): N 118.759 118.759 118.947 -0.188 RESID 195 (R): HA 4.030 4.030 4.424 -0.394 RESID 195 (R): CA 55.629 55.629 57.319 -1.690 RESID 195 (R): CB 26.909 26.909 30.596 -3.687 RESID 195 (R): H 7.901 7.901 7.453 0.448 RESID 196 (L): N 117.379 117.379 118.406 -1.027 RESID 196 (L): HA 3.876 3.876 4.321 -0.445 RESID 196 (L): CA 54.184 54.184 55.119 -0.935 RESID 196 (L): CB 39.517 39.517 42.226 -2.709 RESID 196 (L): H 7.296 7.296 8.084 -0.788 RESID 197 (Y): N 114.500 114.500 115.928 -1.428 RESID 197 (Y): HA 4.883 4.883 4.645 0.238 RESID 197 (Y): CA 54.949 54.949 58.556 -3.607 RESID 197 (Y): CB 39.000 39.000 40.816 -1.817 RESID 197 (Y): H 8.043 8.043 7.923 0.120 RESID 198 (G): N 110.963 110.963 108.058 2.905 RESID 198 (G): CA 41.400 41.400 45.706 -4.306 RESID 198 (G): H 8.175 8.175 7.885 0.290 RESID 199 (G): N 99.575 99.575 106.718 -7.143 RESID 199 (G): CA 44.301 44.301 45.869 -1.568 RESID 199 (G): H 7.858 7.858 8.617 -0.759 RESID 200 (V): N 121.490 121.490 117.679 3.811 RESID 200 (V): HA 3.786 3.786 3.738 0.048 RESID 200 (V): CA 61.540 61.540 63.657 -2.117 RESID 200 (V): H 8.190 8.190 7.613 0.577 RESID 201 (C): N 120.400 120.400 123.088 -2.688 RESID 201 (C): HA 5.031 5.031 4.696 0.335 RESID 201 (C): CA 53.600 53.600 58.370 -4.770 RESID 201 (C): CB 26.706 26.706 31.200 -4.494 RESID 201 (C): H 9.276 9.276 8.498 0.778 RESID 202 (Y): N 127.221 127.221 120.606 6.615 RESID 202 (Y): HA 5.293 5.293 4.963 0.330 RESID 202 (Y): CA 54.200 54.200 56.127 -1.927 RESID 202 (Y): CB 39.700 39.700 41.926 -2.226 RESID 202 (Y): H 7.854 7.854 7.771 0.083 RESID 203 (A): N 128.063 128.063 124.191 3.872 RESID 203 (A): CB 20.893 20.893 22.564 -1.671 RESID 203 (A): H 8.249 8.249 8.521 -0.272 RESID 204 (G): N 106.826 106.826 105.515 1.311 RESID 204 (G): CA 41.300 41.300 45.510 -4.210 RESID 204 (G): H 8.896 8.896 8.114 0.782 RESID 205 (I): N 121.973 121.973 121.007 0.966 RESID 205 (I): HA 3.636 3.636 4.233 -0.597 RESID 205 (I): CA 53.824 53.824 58.059 -4.235 RESID 205 (I): CB 36.219 36.219 35.528 0.691 RESID 205 (I): H 8.983 8.983 8.084 0.899 RESID 206 (D): N 129.096 129.096 128.595 0.501 RESID 206 (D): CB 37.356 37.356 40.404 -3.048 RESID 206 (D): H 8.867 8.867 8.657 0.210 RESID 207 (T): N 112.733 112.733 115.097 -2.364 RESID 207 (T): CB 69.138 69.138 67.713 1.425 RESID 207 (T): H 8.198 8.198 7.831 0.367 RESID 208 (D): N 122.752 122.752 121.853 0.899 RESID 208 (D): CB 38.600 38.600 42.785 -4.186 RESID 208 (D): H 8.705 8.705 7.756 0.949 RESID 209 (P): HA 4.385 4.385 4.325 0.060 RESID 209 (P): CA 61.536 61.536 64.421 -2.885 RESID 210 (E): N 117.877 117.877 118.323 -0.446 RESID 210 (E): HA 4.312 4.312 4.272 0.040 RESID 210 (E): CA 55.400 55.400 57.410 -2.010 RESID 210 (E): CB 27.400 27.400 31.014 -3.614 RESID 210 (E): H 7.912 7.912 8.429 -0.517 RESID 211 (L): N 118.725 118.725 118.412 0.313 RESID 211 (L): HA 4.475 4.475 4.416 0.059 RESID 211 (L): CA 51.300 51.300 54.513 -3.213 RESID 211 (L): H 9.869 9.869 8.317 1.552 RESID 212 (K): N 120.489 120.489 116.779 3.710 RESID 212 (K): HA 4.166 4.166 3.732 0.434 RESID 212 (K): CA 53.370 53.370 56.889 -3.519 RESID 212 (K): H 8.177 8.177 7.907 0.270 RESID 213 (Y): N 119.084 119.084 117.394 1.690 RESID 213 (Y): H 7.624 7.624 7.691 -0.067 RESID 214 (P): HA 4.526 4.526 4.367 0.159 RESID 214 (P): CA 60.514 60.514 62.968 -2.454 RESID 215 (K): N 119.227 119.227 121.587 -2.360 RESID 215 (K): HA 4.380 4.380 4.283 0.097 RESID 215 (K): CA 52.600 52.600 55.231 -2.631 RESID 215 (K): CB 30.856 30.856 32.783 -1.927 RESID 215 (K): H 8.486 8.486 8.674 -0.188 RESID 216 (G): N 108.763 108.763 106.094 2.669 RESID 216 (G): CA 42.800 42.800 45.194 -2.394 RESID 216 (G): H 8.239 8.239 8.283 -0.044 RESID 217 (A): N 121.000 121.000 119.976 1.024 RESID 217 (A): HA 4.959 4.959 4.488 0.471 RESID 217 (A): CA 47.923 47.923 51.053 -3.130 RESID 217 (A): CB 20.406 20.406 21.756 -1.350 RESID 217 (A): H 7.579 7.579 7.239 0.340 RESID 218 (G): N 106.354 106.354 106.093 0.261 RESID 218 (G): CA 42.433 42.433 43.422 -0.989 RESID 218 (G): H 8.564 8.564 8.420 0.144 RESID 219 (R): N 118.822 118.822 117.702 1.120 RESID 219 (R): HA 5.571 5.571 5.437 0.134 RESID 219 (R): CA 51.556 51.556 54.665 -3.109 RESID 219 (R): CB 32.156 32.156 34.438 -2.283 RESID 219 (R): H 9.130 9.130 8.747 0.383 RESID 220 (V): N 118.600 118.600 120.072 -1.472 RESID 220 (V): CB 31.980 31.980 36.813 -4.833 RESID 220 (V): H 8.255 8.255 8.260 -0.005 RESID 221 (A): N 129.942 129.942 125.905 4.037 RESID 221 (A): HA 5.255 5.255 5.457 -0.202 RESID 221 (A): CA 47.541 47.541 49.827 -2.286 RESID 221 (A): CB 19.670 19.670 22.615 -2.945 RESID 221 (A): H 9.174 9.174 8.944 0.230 RESID 222 (F): N 120.412 120.412 119.437 0.975 RESID 222 (F): HA 5.576 5.576 5.256 0.320 RESID 222 (F): CA 53.756 53.756 56.342 -2.586 RESID 222 (F): CB 40.012 40.012 43.190 -3.178 RESID 222 (F): H 8.593 8.593 8.940 -0.347 RESID 223 (S): N 113.626 113.626 115.087 -1.461 RESID 223 (S): HA 4.571 4.571 4.563 0.008 RESID 223 (S): CA 54.656 54.656 58.893 -4.237 RESID 223 (S): CB 61.500 61.500 64.010 -2.510 RESID 223 (S): H 10.174 10.174 8.807 1.367 RESID 224 (N): N 116.627 116.627 119.201 -2.574 RESID 224 (N): HA 5.065 5.065 4.951 0.114 RESID 224 (N): CA 49.080 49.080 52.824 -3.744 RESID 224 (N): CB 39.400 39.400 41.686 -2.286 RESID 224 (N): H 7.408 7.408 7.737 -0.329 RESID 226 (Q): N 119.285 119.285 119.092 0.193 RESID 226 (Q): HA 3.963 3.963 4.130 -0.167 RESID 226 (Q): CA 56.956 56.956 59.130 -2.174 RESID 226 (Q): CB 24.619 24.619 28.023 -3.404 RESID 226 (Q): H 8.333 8.333 8.437 -0.104 RESID 227 (S): N 119.603 119.603 114.562 5.041 RESID 227 (S): HA 3.980 3.980 4.098 -0.118 RESID 227 (S): CA 59.900 59.900 61.188 -1.288 RESID 227 (S): H 8.552 8.552 8.145 0.407 RESID 228 (Y): N 119.238 119.238 123.187 -3.949 RESID 228 (Y): HA 3.092 3.092 3.440 -0.348 RESID 228 (Y): CA 57.647 57.647 60.427 -2.780 RESID 228 (Y): CB 35.000 35.000 38.146 -3.146 RESID 228 (Y): H 6.406 6.406 7.233 -0.827 RESID 229 (I): N 117.976 117.976 114.671 3.305 RESID 229 (I): HA 3.305 3.305 3.345 -0.040 RESID 229 (I): CA 59.555 59.555 61.614 -2.059 RESID 229 (I): CB 33.770 33.770 36.845 -3.075 RESID 229 (I): H 8.335 8.335 7.487 0.848 RESID 230 (A): N 125.103 125.103 120.242 4.861 RESID 230 (A): HA 3.843 3.843 4.222 -0.379 RESID 230 (A): CA 51.974 51.974 53.572 -1.599 RESID 230 (A): CB 14.870 14.870 18.603 -3.733 RESID 230 (A): H 7.846 7.846 7.267 0.579 RESID 231 (A): N 121.300 121.300 120.843 0.457 RESID 231 (A): HA 2.892 2.892 3.529 -0.637 RESID 231 (A): CA 51.377 51.377 53.469 -2.092 RESID 231 (A): CB 15.256 15.256 19.275 -4.019 RESID 231 (A): H 7.089 7.089 7.092 -0.003 RESID 232 (I): N 110.635 110.635 111.621 -0.986 RESID 232 (I): HA 3.606 3.606 4.247 -0.641 RESID 232 (I): CA 59.771 59.771 60.471 -0.700 RESID 232 (I): CB 34.000 34.000 37.091 -3.091 RESID 232 (I): H 7.622 7.622 7.084 0.538 RESID 233 (S): N 116.296 116.296 115.792 0.504 RESID 233 (S): HA 4.114 4.114 4.322 -0.208 RESID 233 (S): CA 57.670 57.670 58.222 -0.552 RESID 233 (S): CB 59.844 59.844 63.485 -3.641 RESID 233 (S): H 7.870 7.870 7.819 0.051 RESID 234 (A): N 124.630 124.630 123.493 1.137 RESID 234 (A): HA 4.325 4.325 4.637 -0.312 RESID 234 (A): CA 50.156 50.156 51.575 -1.419 RESID 234 (A): CB 15.990 15.990 20.204 -4.214 RESID 234 (A): H 7.149 7.149 7.237 -0.088 RESID 235 (R): N 114.759 114.759 117.959 -3.200 RESID 235 (R): HA 3.765 3.765 4.290 -0.525 RESID 235 (R): CA 57.750 57.750 56.137 1.613 RESID 235 (R): CB 26.700 26.700 32.442 -5.742 RESID 235 (R): H 7.422 7.422 8.287 -0.865 RESID 236 (F): N 117.014 117.014 121.352 -4.338 RESID 236 (F): HA 5.663 5.663 5.303 0.360 RESID 236 (F): CA 52.925 52.925 55.618 -2.693 RESID 236 (F): CB 38.604 38.604 41.048 -2.444 RESID 236 (F): H 8.421 8.421 7.877 0.544 RESID 237 (V): N 120.780 120.780 121.409 -0.629 RESID 237 (V): HA 4.319 4.319 4.311 0.008 RESID 237 (V): CA 57.200 57.200 61.930 -4.730 RESID 237 (V): CB 32.790 32.790 32.341 0.449 RESID 237 (V): H 8.742 8.742 8.294 0.448 RESID 238 (Q): N 126.744 126.744 121.378 5.366 RESID 238 (Q): HA 4.413 4.413 4.473 -0.060 RESID 238 (Q): CA 51.800 51.800 55.188 -3.388 RESID 238 (Q): CB 24.970 24.970 29.431 -4.461 RESID 238 (Q): H 8.605 8.605 8.642 -0.037 RESID 239 (L): N 128.655 128.655 121.518 7.137 RESID 239 (L): HA 4.278 4.278 4.690 -0.412 RESID 239 (L): CA 51.400 51.400 53.671 -2.271 RESID 239 (L): CB 38.950 38.950 42.135 -3.185 RESID 239 (L): H 9.109 9.109 8.687 0.422 RESID 240 (Q): N 123.073 123.073 118.263 4.810 RESID 240 (Q): HA 5.158 5.158 4.678 0.480 RESID 240 (Q): CA 51.336 51.336 55.873 -4.537 RESID 240 (Q): CB 27.440 27.440 29.497 -2.057 RESID 240 (Q): H 7.914 7.914 7.778 0.136 RESID 241 (H): N 124.563 124.563 121.048 3.515 RESID 241 (H): HA 4.474 4.474 4.714 -0.240 RESID 241 (H): CA 53.544 53.544 55.608 -2.064 RESID 241 (H): CB 29.380 29.380 30.419 -1.040 RESID 241 (H): H 8.410 8.410 8.671 -0.261 RESID 243 (E): HA 4.184 4.184 4.029 0.155 RESID 243 (E): CA 53.556 53.556 58.532 -4.976 RESID 244 (I): N 122.000 122.000 118.200 3.800 RESID 244 (I): CB 34.812 34.812 42.087 -7.274 RESID 244 (I): H 8.175 8.175 7.372 0.803 RESID 245 (D): N 128.457 128.457 125.354 3.103 RESID 245 (D): HA 5.239 5.239 4.862 0.377 RESID 245 (D): CA 50.399 50.399 53.278 -2.879 RESID 245 (D): CB 38.200 38.200 43.042 -4.843 RESID 245 (D): H 8.367 8.367 8.272 0.095 RESID 246 (K): N 124.528 124.528 121.708 2.820 RESID 246 (K): HA 4.604 4.604 4.619 -0.015 RESID 246 (K): CA 51.500 51.500 55.138 -3.638 RESID 246 (K): CB 33.700 33.700 36.250 -2.550 RESID 246 (K): H 8.604 8.604 8.146 0.458 RESID 247 (R): N 127.781 127.781 119.352 8.429 RESID 247 (R): HA 4.817 4.817 4.775 0.042 RESID 247 (R): CA 53.000 53.000 54.973 -1.973 RESID 247 (R): CB 28.125 28.125 33.114 -4.989 RESID 247 (R): H 8.563 8.563 8.401 0.162 RESID 248 (V): N 121.150 121.150 119.427 1.723 RESID 248 (V): HA 4.909 4.909 4.349 0.560 RESID 248 (V): CA 56.105 56.105 61.212 -5.107 RESID 248 (V): CB 30.376 30.376 36.021 -5.645 RESID 248 (V): H 9.122 9.122 8.812 0.310 RESID 249 (E): N 121.810 121.810 125.484 -3.674 RESID 249 (E): HA 5.024 5.024 4.763 0.261 RESID 249 (E): CA 51.188 51.188 54.309 -3.121 RESID 249 (E): CB 29.344 29.344 31.188 -1.844 RESID 249 (E): H 8.178 8.178 8.073 0.105 RESID 250 (V): N 124.485 124.485 122.911 1.574 RESID 250 (V): HA 5.101 5.101 4.785 0.316 RESID 250 (V): CA 57.286 57.286 60.451 -3.165 RESID 250 (V): CB 30.926 30.926 33.829 -2.903 RESID 250 (V): H 9.034 9.034 8.065 0.969 RESID 251 (K): N 123.500 123.500 119.582 3.918 RESID 251 (K): HA 4.954 4.954 4.833 0.121 RESID 251 (K): CA 50.134 50.134 53.393 -3.259 RESID 251 (K): CB 31.500 31.500 33.298 -1.798 RESID 251 (K): H 8.909 8.909 9.023 -0.114 RESID 252 (P): HA 4.559 4.559 4.595 -0.036 RESID 252 (P): CA 61.000 61.000 63.660 -2.660 RESID 252 (P): CB 29.156 29.156 31.893 -2.737 RESID 253 (Y): N 124.363 124.363 126.559 -2.196 RESID 253 (Y): HA 4.433 4.433 4.641 -0.208 RESID 253 (Y): CA 56.244 56.244 57.452 -1.208 RESID 253 (Y): CB 37.156 37.156 40.417 -3.261 RESID 253 (Y): H 8.558 8.558 8.470 0.088 RESID 254 (V): HA 3.956 3.956 4.213 -0.257 RESID 254 (V): CA 58.105 58.105 61.405 -3.300 RESID 254 (V): CB 29.956 29.956 34.484 -4.528 N HA C CA CB H RESID 58 (E): 1.739 ----- ----- ----- ----- 0.098 RESID 59 (R): 2.370 ----- ----- ----- ----- 0.493 RESID 60 (V): 3.718 -0.276 ----- -2.855 -4.925 -0.250 RESID 61 (E): -0.513 -0.358 ----- -1.414 -5.258 -0.034 RESID 62 (R): ----- ----- ----- ----- -1.088 ----- RESID 63 (Y): 0.006 0.272 ----- -0.774 -0.452 1.037 RESID 64 (S): -4.500 ----- ----- ----- ----- 0.292 RESID 65 (R): 7.365 -0.115 ----- -1.062 -2.912 0.528 RESID 66 (K): -0.794 0.069 ----- -3.648 ----- 1.300 RESID 67 (V): 2.347 -0.121 ----- -2.465 -2.398 1.124 RESID 68 (F): -1.145 ----- ----- ----- -3.258 -1.436 RESID 69 (V): -1.481 0.607 ----- -4.788 -2.324 -0.579 RESID 70 (G): -0.662 ----- ----- ----- ----- 2.092 RESID 71 (G): 2.037 ----- ----- -2.350 ----- -0.640 RESID 72 (L): ----- -0.914 ----- -2.772 ----- ----- RESID 74 (P): ----- -0.041 ----- -3.630 ----- ----- RESID 75 (D): -2.492 -0.846 ----- -4.876 -6.128 0.054 RESID 76 (I): -2.402 ----- ----- ----- -3.220 -0.598 RESID 77 (D): 2.482 -0.045 ----- -4.274 -3.018 -0.144 RESID 78 (E): -0.832 -0.224 ----- -2.352 -0.394 -0.133 RESID 79 (D): 3.237 -0.058 ----- -2.795 -4.464 -0.317 RESID 80 (E): 3.568 -0.018 ----- -2.354 -2.772 0.813 RESID 81 (I): 2.743 -0.349 ----- -1.638 -2.988 1.103 RESID 82 (T): 0.221 -0.417 ----- -1.808 -2.985 0.776 RESID 83 (A): -0.246 -0.314 ----- -2.176 -3.091 0.813 RESID 84 (S): -0.698 0.119 ----- -1.764 -3.242 0.363 RESID 85 (F): -1.202 0.063 ----- -1.975 -0.945 -0.052 RESID 86 (R): 0.981 ----- ----- ----- -3.959 0.667 RESID 87 (R): -0.450 -0.053 ----- -3.602 -3.661 -0.191 RESID 88 (F): 1.366 -0.265 ----- -1.752 -5.224 0.090 RESID 89 (G): 4.768 ----- ----- -3.023 ----- 0.321 RESID 90 (P): ----- -0.290 ----- -2.688 -3.221 ----- RESID 91 (L): 2.558 0.188 ----- -0.830 -4.492 0.136 RESID 92 (I): 4.347 -0.376 ----- -1.867 -2.850 -0.518 RESID 93 (V): 3.166 ----- ----- ----- -3.892 -0.012 RESID 94 (D): 1.931 ----- ----- ----- -0.599 0.125 RESID 95 (W): 3.480 ----- ----- ----- ----- 0.098 RESID 98 (K): 4.174 0.191 ----- 0.627 ----- -0.168 RESID 99 (A): ----- 0.071 ----- -2.742 -3.230 ----- RESID 100 (E): -4.562 -0.160 ----- -1.619 ----- -0.645 RESID 104 (Y): 8.376 ----- ----- ----- ----- 0.333 RESID 105 (F): -4.636 0.165 ----- -3.732 -4.932 -0.241 RESID 108 (K): 0.270 ----- ----- ----- ----- 1.168 RESID 110 (Y): 0.234 0.406 ----- -3.163 ----- 0.035 RESID 111 (A): -4.597 0.197 ----- -3.706 -2.736 0.416 RESID 112 (F): 0.077 0.082 ----- -4.500 -4.500 0.841 RESID 113 (L): 0.218 -0.738 ----- -4.813 -7.254 -0.052 RESID 114 (L): 1.555 ----- ----- ----- -6.581 -0.152 RESID 115 (F): 0.042 0.398 ----- -2.512 -4.779 -0.976 RESID 116 (Q): 1.483 -0.385 ----- -1.480 -2.519 -0.311 RESID 117 (D): -1.337 0.132 ----- -3.406 -1.591 0.756 RESID 118 (E): 3.575 -0.463 ----- -1.219 ----- 0.390 RESID 119 (S): 1.370 ----- ----- ----- -2.894 0.193 RESID 120 (S): 0.521 -0.335 ----- -3.278 -2.761 -0.249 RESID 121 (V): -0.268 1.096 ----- -4.743 -3.012 0.300 RESID 122 (Q): -3.573 -0.554 ----- -2.958 -3.116 -0.807 RESID 123 (A): -2.411 0.029 ----- -2.648 -3.299 -0.320 RESID 124 (L): 2.043 0.096 ----- -2.950 -3.584 0.286 RESID 125 (I): 5.494 -0.365 ----- -0.549 -2.959 0.803 RESID 126 (D): -0.337 -0.238 ----- -1.340 -4.438 0.684 RESID 127 (A): -0.298 -0.045 ----- -2.634 -2.399 0.264 RESID 128 (C): -0.151 -0.395 ----- 0.280 -4.070 -0.014 RESID 129 (I): -0.448 0.157 ----- -4.660 -2.211 0.807 RESID 130 (E): 1.124 0.516 ----- -3.353 -4.532 -0.065 RESID 131 (E): 1.817 -0.220 ----- -2.749 -0.386 0.276 RESID 132 (D): ----- -0.015 ----- -3.292 -3.045 ----- RESID 133 (G): 1.085 ----- ----- -2.785 ----- 0.854 RESID 134 (K): 3.084 -0.407 ----- -2.488 ----- 0.529 RESID 135 (L): 4.567 0.171 ----- -3.922 -5.921 0.336 RESID 136 (Y): 0.178 0.109 ----- -3.572 -3.010 0.416 RESID 137 (L): 3.445 ----- ----- ----- -2.815 -0.161 RESID 138 (C): 0.150 0.466 ----- -1.788 -4.314 -0.131 RESID 139 (V): 3.025 -0.002 ----- -2.952 ----- 0.605 RESID 140 (S): -2.355 0.898 ----- -5.208 -0.643 -0.380 RESID 141 (S): 6.539 ----- ----- ----- ----- 1.389 RESID 142 (P): ----- -0.344 ----- -0.669 ----- ----- RESID 143 (T): -9.877 0.031 ----- -4.109 -1.378 -0.654 RESID 144 (I): 6.604 -0.049 ----- -2.239 -4.759 0.328 RESID 145 (K): 5.222 0.397 ----- -7.146 -2.556 0.058 RESID 146 (D): 4.931 -0.860 ----- -1.598 -6.226 1.135 RESID 147 (K): 1.021 ----- ----- ----- ----- 0.390 RESID 148 (P): ----- ----- ----- ----- -4.005 ----- RESID 149 (V): 0.348 0.739 ----- -4.300 -5.154 0.148 RESID 150 (Q): -2.179 ----- ----- ----- -5.297 -0.001 RESID 151 (I): 6.874 ----- ----- ----- -5.204 0.179 RESID 152 (R): 1.781 0.457 ----- -4.314 ----- 0.613 RESID 153 (P): ----- 0.685 ----- -3.330 -2.272 ----- RESID 154 (W): 2.227 0.510 ----- -3.283 ----- 2.765 RESID 155 (N): 4.436 -0.367 ----- -2.824 -3.585 0.363 RESID 156 (L): 1.633 -0.275 ----- -0.862 -3.955 0.256 RESID 157 (S): -5.943 -0.250 ----- -1.329 -4.065 -0.416 RESID 158 (D): -1.306 -0.115 ----- -1.921 -4.297 -0.759 RESID 159 (S): -3.688 -0.160 ----- -3.456 -2.805 -0.922 RESID 160 (D): 4.377 0.415 ----- -1.762 -0.161 -0.319 RESID 161 (F): 2.597 ----- ----- ----- -4.947 0.032 RESID 162 (V): 4.679 -0.522 ----- -1.803 -6.533 0.527 RESID 163 (M): 1.606 -0.581 ----- -2.371 -2.500 -1.542 RESID 164 (D): -3.154 ----- ----- ----- -4.113 -0.142 RESID 166 (S): 1.610 -0.204 ----- -1.442 ----- 0.362 RESID 167 (Q): -1.204 ----- ----- ----- -2.141 -0.693 RESID 168 (P): ----- -0.244 ----- -4.086 -3.420 ----- RESID 169 (L): 1.562 -0.835 ----- -1.787 -7.759 0.095 RESID 170 (D): 4.628 0.032 ----- -5.391 -3.930 0.037 RESID 171 (P): ----- -0.048 ----- -2.834 ----- ----- RESID 172 (R): -1.163 -0.029 ----- -1.831 -2.955 -0.324 RESID 173 (K): -0.467 -0.909 ----- -2.818 -3.433 -0.306 RESID 174 (T): 0.016 0.372 ----- -3.887 -5.522 0.066 RESID 175 (I): -5.366 0.417 ----- -3.201 -5.262 0.428 RESID 176 (F): -3.720 -0.233 ----- -1.319 -4.233 0.981 RESID 177 (V): 6.112 ----- ----- ----- -5.661 -0.060 RESID 178 (G): 2.361 ----- ----- -2.378 ----- 0.647 RESID 179 (G): 3.322 ----- ----- -2.673 ----- -0.449 RESID 180 (V): -0.275 -1.198 ----- -1.225 -5.626 -0.560 RESID 184 (L): 1.450 -0.170 ----- -2.736 -2.296 -0.180 RESID 185 (R): 7.476 0.712 ----- -3.707 ----- 1.153 RESID 186 (A): -2.897 -0.391 ----- -1.517 -4.434 0.493 RESID 187 (V): -2.211 0.038 ----- -5.855 -3.865 0.843 RESID 188 (E): 1.710 -0.383 ----- -3.498 ----- -1.446 RESID 189 (L): -1.653 -0.332 ----- -3.155 -4.003 -0.708 RESID 190 (A): -3.171 -0.395 ----- -2.416 -3.202 0.641 RESID 191 (M): -1.844 -0.247 ----- -3.569 -4.093 0.442 RESID 192 (I): 0.330 -0.233 ----- -2.688 -2.112 0.461 RESID 193 (M): -1.782 -0.077 ----- -2.852 -2.880 0.032 RESID 194 (D): 3.563 -0.387 ----- -1.317 -1.199 0.971 RESID 195 (R): -0.188 -0.394 ----- -1.690 -3.687 0.448 RESID 196 (L): -1.027 -0.445 ----- -0.935 -2.709 -0.788 RESID 197 (Y): -1.428 0.238 ----- -3.607 -1.817 0.120 RESID 198 (G): 2.905 ----- ----- -4.306 ----- 0.290 RESID 199 (G): -7.143 ----- ----- -1.568 ----- -0.759 RESID 200 (V): 3.811 0.048 ----- -2.117 ----- 0.577 RESID 201 (C): -2.688 0.335 ----- -4.770 -4.494 0.778 RESID 202 (Y): 6.615 0.330 ----- -1.927 -2.226 0.083 RESID 203 (A): 3.872 ----- ----- ----- -1.671 -0.272 RESID 204 (G): 1.311 ----- ----- -4.210 ----- 0.782 RESID 205 (I): 0.966 -0.597 ----- -4.235 0.691 0.899 RESID 206 (D): 0.501 ----- ----- ----- -3.048 0.210 RESID 207 (T): -2.364 ----- ----- ----- 1.425 0.367 RESID 208 (D): 0.899 ----- ----- ----- -4.186 0.949 RESID 209 (P): ----- 0.060 ----- -2.885 ----- ----- RESID 210 (E): -0.446 0.040 ----- -2.010 -3.614 -0.517 RESID 211 (L): 0.313 0.059 ----- -3.213 ----- 1.552 RESID 212 (K): 3.710 0.434 ----- -3.519 ----- 0.270 RESID 213 (Y): 1.690 ----- ----- ----- ----- -0.067 RESID 214 (P): ----- 0.159 ----- -2.454 ----- ----- RESID 215 (K): -2.360 0.097 ----- -2.631 -1.927 -0.188 RESID 216 (G): 2.669 ----- ----- -2.394 ----- -0.044 RESID 217 (A): 1.024 0.471 ----- -3.130 -1.350 0.340 RESID 218 (G): 0.261 ----- ----- -0.989 ----- 0.144 RESID 219 (R): 1.120 0.134 ----- -3.109 -2.283 0.383 RESID 220 (V): -1.472 ----- ----- ----- -4.833 -0.005 RESID 221 (A): 4.037 -0.202 ----- -2.286 -2.945 0.230 RESID 222 (F): 0.975 0.320 ----- -2.586 -3.178 -0.347 RESID 223 (S): -1.461 0.008 ----- -4.237 -2.510 1.367 RESID 224 (N): -2.574 0.114 ----- -3.744 -2.286 -0.329 RESID 226 (Q): 0.193 -0.167 ----- -2.174 -3.404 -0.104 RESID 227 (S): 5.041 -0.118 ----- -1.288 ----- 0.407 RESID 228 (Y): -3.949 -0.348 ----- -2.780 -3.146 -0.827 RESID 229 (I): 3.305 -0.040 ----- -2.059 -3.075 0.848 RESID 230 (A): 4.861 -0.379 ----- -1.599 -3.733 0.579 RESID 231 (A): 0.457 -0.637 ----- -2.092 -4.019 -0.003 RESID 232 (I): -0.986 -0.641 ----- -0.700 -3.091 0.538 RESID 233 (S): 0.504 -0.208 ----- -0.552 -3.641 0.051 RESID 234 (A): 1.137 -0.312 ----- -1.419 -4.214 -0.088 RESID 235 (R): -3.200 -0.525 ----- 1.613 -5.742 -0.865 RESID 236 (F): -4.338 0.360 ----- -2.693 -2.444 0.544 RESID 237 (V): -0.629 0.008 ----- -4.730 0.449 0.448 RESID 238 (Q): 5.366 -0.060 ----- -3.388 -4.461 -0.037 RESID 239 (L): 7.137 -0.412 ----- -2.271 -3.185 0.422 RESID 240 (Q): 4.810 0.480 ----- -4.537 -2.057 0.136 RESID 241 (H): 3.515 -0.240 ----- -2.064 -1.040 -0.261 RESID 243 (E): ----- 0.155 ----- -4.976 ----- ----- RESID 244 (I): 3.800 ----- ----- ----- -7.274 0.803 RESID 245 (D): 3.103 0.377 ----- -2.879 -4.843 0.095 RESID 246 (K): 2.820 -0.015 ----- -3.638 -2.550 0.458 RESID 247 (R): 8.429 0.042 ----- -1.973 -4.989 0.162 RESID 248 (V): 1.723 0.560 ----- -5.107 -5.645 0.310 RESID 249 (E): -3.674 0.261 ----- -3.121 -1.844 0.105 RESID 250 (V): 1.574 0.316 ----- -3.165 -2.903 0.969 RESID 251 (K): 3.918 0.121 ----- -3.259 -1.798 -0.114 RESID 252 (P): ----- -0.036 ----- -2.660 -2.737 ----- RESID 253 (Y): -2.196 -0.208 ----- -1.208 -3.261 0.088 RESID 254 (V): ----- -0.257 ----- -3.300 -4.528 ----- DATA CS_STAT_INFO N RMS: 3.265 ppm Count: 166 Average Difference: -0.924 +/- 3.141 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 160 Average Difference: 0.046 +/- 0.391 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: 3.010 ppm Count: 150 Average Difference: 2.716 +/- 1.301 ppm DATA CS_STAT_INFO CB RMS: 3.729 ppm Count: 140 Average Difference: 3.374 +/- 1.594 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 166 Average Difference: -0.184 +/- 0.615 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.468 35.468 38.950 -3.482 RESID 58 (E): N 120.363 120.363 119.784 0.579 RESID 58 (E): H 8.395 8.395 8.516 -0.121 RESID 59 (R): N 122.663 122.663 118.451 4.212 RESID 59 (R): H 8.325 8.325 8.218 0.107 RESID 60 (V): N 123.499 123.499 114.165 9.334 RESID 60 (V): HA 4.104 4.104 4.321 -0.217 RESID 60 (V): CA 58.633 58.633 62.970 -4.337 RESID 60 (V): CB 29.469 29.469 33.320 -3.851 RESID 60 (V): H 8.178 8.178 7.710 0.468 RESID 61 (E): N 125.053 125.053 117.873 7.180 RESID 61 (E): HA 4.227 4.227 4.404 -0.177 RESID 61 (E): CA 53.560 53.560 55.896 -2.336 RESID 61 (E): CB 27.328 27.328 29.840 -2.512 RESID 61 (E): H 8.409 8.409 8.296 0.113 RESID 62 (R): CB 30.083 30.083 27.047 3.036 RESID 63 (Y): N 119.617 119.617 121.455 -1.838 RESID 63 (Y): HA 5.614 5.614 5.328 0.286 RESID 63 (Y): CA 53.400 53.400 56.160 -2.760 RESID 63 (Y): CB 39.590 39.590 40.092 -0.502 RESID 63 (Y): H 8.834 8.834 8.043 0.791 RESID 64 (S): N 111.147 111.147 115.204 -4.057 RESID 64 (S): H 8.671 8.671 8.630 0.041 RESID 65 (R): N 126.377 126.377 115.883 10.494 RESID 65 (R): HA 4.164 4.164 4.022 0.142 RESID 65 (R): CA 56.006 56.006 57.581 -1.575 RESID 65 (R): CB 27.010 27.010 28.369 -1.359 RESID 65 (R): H 8.962 8.962 8.435 0.527 RESID 66 (K): N 120.363 120.363 118.116 2.247 RESID 66 (K): HA 5.252 5.252 5.415 -0.164 RESID 66 (K): CA 51.494 51.494 54.489 -2.995 RESID 66 (K): H 8.277 8.277 7.616 0.661 RESID 67 (V): N 127.169 127.169 119.585 7.584 RESID 67 (V): HA 4.381 4.381 4.859 -0.478 RESID 67 (V): CA 57.844 57.844 59.929 -2.085 RESID 67 (V): CB 32.834 32.834 35.196 -2.362 RESID 67 (V): H 9.393 9.393 8.255 1.138 RESID 68 (F): N 127.439 127.439 124.412 3.027 RESID 68 (F): CB 37.094 37.094 41.960 -4.866 RESID 68 (F): H 7.479 7.479 9.116 -1.637 RESID 69 (V): N 126.365 126.365 126.638 -0.273 RESID 69 (V): HA 5.053 5.053 4.473 0.580 RESID 69 (V): CA 56.056 56.056 59.518 -3.462 RESID 69 (V): CB 30.388 30.388 33.772 -3.384 RESID 69 (V): H 7.950 7.950 8.288 -0.338 RESID 70 (G): N 109.507 109.507 112.249 -2.742 RESID 70 (G): H 8.748 8.748 6.569 2.179 RESID 71 (G): N 110.130 110.130 110.827 -0.697 RESID 71 (G): CA 42.756 42.756 45.035 -2.279 RESID 71 (G): H 7.877 7.877 8.207 -0.330 RESID 72 (L): HA 3.982 3.982 4.661 -0.679 RESID 72 (L): CA 50.088 50.088 53.479 -3.391 RESID 74 (P): HA 4.334 4.334 4.254 0.080 RESID 74 (P): CA 60.614 60.614 63.065 -2.451 RESID 75 (D): N 114.536 114.536 115.638 -1.102 RESID 75 (D): HA 3.994 3.994 4.187 -0.193 RESID 75 (D): CA 48.860 48.860 55.855 -6.995 RESID 75 (D): CB 35.751 35.751 40.542 -4.791 RESID 75 (D): H 8.300 8.300 7.904 0.396 RESID 76 (I): N 118.839 118.839 111.766 7.073 RESID 76 (I): CB 38.025 38.025 41.628 -3.603 RESID 76 (I): H 6.946 6.946 7.348 -0.402 RESID 77 (D): N 124.806 124.806 118.199 6.607 RESID 77 (D): HA 4.970 4.970 4.586 0.384 RESID 77 (D): CA 48.440 48.440 55.126 -6.686 RESID 77 (D): CB 39.635 39.635 43.007 -3.372 RESID 77 (D): H 8.119 8.119 8.647 -0.528 RESID 78 (E): N 117.942 117.942 118.164 -0.222 RESID 78 (E): HA 3.865 3.865 4.484 -0.619 RESID 78 (E): CA 57.450 57.450 57.549 -0.099 RESID 78 (E): CB 29.787 29.787 31.228 -1.441 RESID 78 (E): H 8.607 8.607 8.132 0.475 RESID 79 (D): N 122.190 122.190 121.605 0.585 RESID 79 (D): HA 4.441 4.441 4.398 0.043 RESID 79 (D): CA 54.640 54.640 57.891 -3.251 RESID 79 (D): CB 36.730 36.730 40.941 -4.211 RESID 79 (D): H 8.580 8.580 8.646 -0.066 RESID 80 (E): N 123.463 123.463 119.249 4.214 RESID 80 (E): HA 4.251 4.251 4.075 0.176 RESID 80 (E): CA 55.610 55.610 59.046 -3.436 RESID 80 (E): CB 26.515 26.515 29.411 -2.896 RESID 80 (E): H 8.601 8.601 8.604 -0.003 RESID 81 (I): N 122.290 122.290 113.162 9.128 RESID 81 (I): HA 3.592 3.592 3.966 -0.374 RESID 81 (I): CA 63.689 63.689 64.070 -0.381 RESID 81 (I): CB 35.100 35.100 37.803 -2.703 RESID 81 (I): H 8.857 8.857 7.791 1.066 RESID 82 (T): N 116.051 116.051 116.555 -0.504 RESID 82 (T): HA 3.669 3.669 4.149 -0.480 RESID 82 (T): CA 65.000 65.000 66.427 -1.427 RESID 82 (T): CB 65.353 65.353 68.597 -3.244 RESID 82 (T): H 8.528 8.528 8.164 0.364 RESID 83 (A): N 121.471 121.471 122.578 -1.107 RESID 83 (A): HA 4.019 4.019 4.531 -0.512 RESID 83 (A): CA 51.995 51.995 53.672 -1.677 RESID 83 (A): CB 15.133 15.133 18.604 -3.471 RESID 83 (A): H 8.349 8.349 7.316 1.033 RESID 84 (S): N 113.400 113.400 114.138 -0.738 RESID 84 (S): HA 4.223 4.223 4.252 -0.029 RESID 84 (S): CA 58.724 58.724 60.341 -1.617 RESID 84 (S): CB 60.389 60.389 63.319 -2.930 RESID 84 (S): H 7.833 7.833 7.427 0.406 RESID 85 (F): N 114.599 114.599 116.840 -2.241 RESID 85 (F): HA 4.963 4.963 4.998 -0.035 RESID 85 (F): CA 55.880 55.880 56.771 -0.891 RESID 85 (F): CB 38.832 38.832 39.065 -0.233 RESID 85 (F): H 7.496 7.496 7.557 -0.061 RESID 86 (R): N 121.909 121.909 121.774 0.135 RESID 86 (R): CB 25.880 25.880 29.839 -3.959 RESID 86 (R): H 8.271 8.271 7.942 0.329 RESID 87 (R): N 117.880 117.880 117.924 -0.044 RESID 87 (R): HA 4.050 4.050 4.086 -0.036 RESID 87 (R): CA 54.220 54.220 57.967 -3.747 RESID 87 (R): CB 25.306 25.306 28.914 -3.608 RESID 87 (R): H 7.910 7.910 8.269 -0.359 RESID 88 (F): N 118.900 118.900 118.614 0.286 RESID 88 (F): HA 4.562 4.562 4.825 -0.263 RESID 88 (F): CA 55.800 55.800 57.282 -1.482 RESID 88 (F): CB 35.200 35.200 38.954 -3.754 RESID 88 (F): H 7.683 7.683 7.646 0.037 RESID 89 (G): N 110.827 110.827 107.242 3.585 RESID 89 (G): CA 41.556 41.556 44.287 -2.731 RESID 89 (G): H 7.753 7.753 7.687 0.066 RESID 90 (P): HA 4.343 4.343 4.660 -0.317 RESID 90 (P): CA 60.550 60.550 63.228 -2.678 RESID 90 (P): CB 29.152 29.152 32.579 -3.427 RESID 91 (L): N 121.283 121.283 115.130 6.153 RESID 91 (L): HA 5.067 5.067 4.642 0.425 RESID 91 (L): CA 52.156 52.156 53.545 -1.389 RESID 91 (L): CB 40.629 40.629 45.068 -4.439 RESID 91 (L): H 8.126 8.126 7.847 0.279 RESID 92 (I): N 116.247 116.247 111.937 4.310 RESID 92 (I): HA 4.364 4.364 4.639 -0.275 RESID 92 (I): CA 56.826 56.826 59.316 -2.490 RESID 92 (I): CB 38.677 38.677 41.230 -2.553 RESID 92 (I): H 7.710 7.710 8.183 -0.473 RESID 93 (V): N 123.750 123.750 120.561 3.189 RESID 93 (V): CB 30.370 30.370 35.340 -4.970 RESID 93 (V): H 8.546 8.546 8.378 0.168 RESID 94 (D): N 125.735 125.735 126.334 -0.599 RESID 94 (D): CB 43.406 43.406 44.447 -1.041 RESID 94 (D): H 9.225 9.225 9.318 -0.093 RESID 95 (W): N 117.467 117.467 119.827 -2.360 RESID 95 (W): H 7.707 7.707 7.894 -0.187 RESID 98 (K): N 123.557 123.557 122.251 1.306 RESID 98 (K): HA 3.705 3.705 3.939 -0.234 RESID 98 (K): CA 57.056 57.056 56.562 0.494 RESID 98 (K): H 7.822 7.822 7.234 0.588 RESID 99 (A): HA 4.117 4.117 4.511 -0.394 RESID 99 (A): CA 50.970 50.970 51.392 -0.422 RESID 99 (A): CB 15.188 15.188 20.598 -5.410 RESID 100 (E): N 116.700 116.700 119.193 -2.493 RESID 100 (E): HA 4.198 4.198 4.321 -0.123 RESID 100 (E): CA 54.314 54.314 57.012 -2.698 RESID 100 (E): H 8.119 8.119 8.584 -0.465 RESID 104 (Y): N 122.500 122.500 117.858 4.642 RESID 104 (Y): H 8.486 8.486 8.186 0.300 RESID 105 (F): N 118.022 118.022 120.198 -2.176 RESID 105 (F): HA 5.030 5.030 4.350 0.680 RESID 105 (F): CA 50.300 50.300 57.025 -6.725 RESID 105 (F): CB 37.016 37.016 38.689 -1.673 RESID 105 (F): H 7.588 7.588 8.552 -0.964 RESID 108 (K): N 117.363 117.363 123.423 -6.060 RESID 108 (K): H 8.111 8.111 8.309 -0.198 RESID 110 (Y): N 115.171 115.171 119.644 -4.473 RESID 110 (Y): HA 5.311 5.311 4.713 0.598 RESID 110 (Y): CA 51.644 51.644 54.363 -2.719 RESID 110 (Y): H 7.051 7.051 7.491 -0.440 RESID 111 (A): N 118.700 118.700 123.639 -4.939 RESID 111 (A): HA 4.326 4.326 4.323 0.003 RESID 111 (A): CA 47.220 47.220 50.676 -3.456 RESID 111 (A): CB 19.236 19.236 22.332 -3.096 RESID 111 (A): H 8.436 8.436 7.874 0.562 RESID 112 (F): N 114.117 114.117 114.277 -0.160 RESID 112 (F): HA 5.427 5.427 5.381 0.046 RESID 112 (F): CA 52.500 52.500 57.102 -4.603 RESID 112 (F): CB 38.500 38.500 43.243 -4.743 RESID 112 (F): H 9.209 9.209 8.509 0.700 RESID 113 (L): N 120.873 120.873 121.309 -0.436 RESID 113 (L): HA 4.370 4.370 5.058 -0.688 RESID 113 (L): CA 49.200 49.200 54.220 -5.020 RESID 113 (L): CB 38.310 38.310 44.250 -5.940 RESID 113 (L): H 9.245 9.245 9.282 -0.037 RESID 114 (L): N 124.400 124.400 121.863 2.537 RESID 114 (L): CB 37.230 37.230 44.475 -7.245 RESID 114 (L): H 8.883 8.883 8.816 0.067 RESID 115 (F): N 124.600 124.600 121.401 3.199 RESID 115 (F): HA 5.162 5.162 4.930 0.232 RESID 115 (F): CA 56.500 56.500 56.911 -0.411 RESID 115 (F): CB 36.456 36.456 42.879 -6.423 RESID 115 (F): H 8.607 8.607 8.918 -0.311 RESID 116 (Q): N 121.736 121.736 117.456 4.280 RESID 116 (Q): HA 3.997 3.997 4.527 -0.530 RESID 116 (Q): CA 55.601 55.601 56.023 -0.421 RESID 116 (Q): CB 26.912 26.912 30.771 -3.859 RESID 116 (Q): H 8.183 8.183 9.185 -1.002 RESID 117 (D): N 117.409 117.409 120.718 -3.309 RESID 117 (D): HA 5.042 5.042 4.871 0.171 RESID 117 (D): CA 49.600 49.600 53.652 -4.052 RESID 117 (D): CB 41.779 41.779 43.091 -1.312 RESID 117 (D): H 8.982 8.982 8.141 0.841 RESID 118 (E): N 125.844 125.844 122.009 3.835 RESID 118 (E): HA 3.825 3.825 4.196 -0.371 RESID 118 (E): CA 57.140 57.140 58.672 -1.532 RESID 118 (E): H 9.323 9.323 8.875 0.448 RESID 119 (S): N 115.927 115.927 113.015 2.912 RESID 119 (S): CB 60.690 60.690 62.788 -2.098 RESID 119 (S): H 8.950 8.950 8.314 0.636 RESID 120 (S): N 119.663 119.663 118.038 1.625 RESID 120 (S): HA 4.149 4.149 4.430 -0.281 RESID 120 (S): CA 58.700 58.700 61.549 -2.849 RESID 120 (S): CB 60.644 60.644 63.449 -2.805 RESID 120 (S): H 7.714 7.714 7.512 0.202 RESID 121 (V): N 120.000 120.000 117.220 2.780 RESID 121 (V): HA 4.155 4.155 3.386 0.769 RESID 121 (V): CA 58.606 58.606 64.885 -6.279 RESID 121 (V): CB 27.800 27.800 30.953 -3.153 RESID 121 (V): H 7.434 7.434 7.189 0.245 RESID 122 (Q): N 117.037 117.037 120.055 -3.018 RESID 122 (Q): HA 3.693 3.693 4.063 -0.370 RESID 122 (Q): CA 55.360 55.360 58.055 -2.695 RESID 122 (Q): CB 25.100 25.100 28.241 -3.141 RESID 122 (Q): H 7.202 7.202 7.573 -0.371 RESID 123 (A): N 120.136 120.136 121.506 -1.370 RESID 123 (A): HA 4.127 4.127 4.124 0.003 RESID 123 (A): CA 51.920 51.920 54.774 -2.854 RESID 123 (A): CB 15.072 15.072 18.640 -3.568 RESID 123 (A): H 7.235 7.235 7.764 -0.529 RESID 124 (L): N 120.600 120.600 114.752 5.848 RESID 124 (L): HA 2.672 2.672 2.711 -0.039 RESID 124 (L): CA 54.105 54.105 56.460 -2.355 RESID 124 (L): CB 37.712 37.712 41.143 -3.431 RESID 124 (L): H 7.532 7.532 7.011 0.521 RESID 125 (I): N 120.369 120.369 115.768 4.601 RESID 125 (I): HA 3.446 3.446 3.832 -0.386 RESID 125 (I): CA 62.644 62.644 62.875 -0.231 RESID 125 (I): CB 34.600 34.600 38.281 -3.681 RESID 125 (I): H 8.089 8.089 7.027 1.062 RESID 126 (D): N 118.733 118.733 119.039 -0.306 RESID 126 (D): HA 4.359 4.359 4.616 -0.257 RESID 126 (D): CA 53.444 53.444 54.847 -1.403 RESID 126 (D): CB 37.500 37.500 42.096 -4.596 RESID 126 (D): H 8.172 8.172 7.637 0.535 RESID 127 (A): N 120.815 120.815 121.178 -0.363 RESID 127 (A): HA 4.473 4.473 4.495 -0.022 RESID 127 (A): CA 49.200 49.200 52.517 -3.317 RESID 127 (A): CB 17.602 17.602 19.412 -1.810 RESID 127 (A): H 7.514 7.514 7.651 -0.137 RESID 128 (C): N 116.900 116.900 116.478 0.422 RESID 128 (C): HA 4.559 4.559 5.013 -0.454 RESID 128 (C): CA 58.550 58.550 57.491 1.059 RESID 128 (C): CB 26.751 26.751 31.395 -4.644 RESID 128 (C): H 7.384 7.384 7.360 0.024 RESID 129 (I): N 121.600 121.600 122.111 -0.511 RESID 129 (I): HA 4.309 4.309 4.294 0.015 RESID 129 (I): CA 57.200 57.200 61.216 -4.016 RESID 129 (I): CB 36.637 36.637 38.930 -2.293 RESID 129 (I): H 9.127 9.127 8.439 0.688 RESID 130 (E): N 127.148 127.148 122.927 4.221 RESID 130 (E): HA 5.464 5.464 4.815 0.649 RESID 130 (E): CA 51.462 51.462 54.820 -3.358 RESID 130 (E): CB 28.314 28.314 33.637 -5.323 RESID 130 (E): H 8.508 8.508 8.233 0.275 RESID 131 (E): N 127.311 127.311 119.874 7.437 RESID 131 (E): HA 4.571 4.571 4.627 -0.056 RESID 131 (E): CA 52.800 52.800 54.922 -2.122 RESID 131 (E): CB 29.552 29.552 31.646 -2.094 RESID 131 (E): H 9.245 9.245 8.897 0.348 RESID 132 (D): HA 4.324 4.324 4.488 -0.164 RESID 132 (D): CA 52.216 52.216 55.737 -3.521 RESID 132 (D): CB 36.975 36.975 40.598 -3.623 RESID 133 (G): N 104.248 104.248 103.803 0.445 RESID 133 (G): CA 42.443 42.443 45.206 -2.763 RESID 133 (G): H 8.909 8.909 7.900 1.009 RESID 134 (K): N 122.392 122.392 118.463 3.929 RESID 134 (K): HA 4.450 4.450 4.663 -0.213 RESID 134 (K): CA 51.844 51.844 55.118 -3.274 RESID 134 (K): H 7.931 7.931 7.390 0.541 RESID 135 (L): N 121.990 121.990 118.821 3.169 RESID 135 (L): HA 5.127 5.127 4.786 0.341 RESID 135 (L): CA 50.294 50.294 53.407 -3.113 RESID 135 (L): CB 40.538 40.538 44.226 -3.688 RESID 135 (L): H 8.178 8.178 7.923 0.255 RESID 136 (Y): N 117.324 117.324 118.144 -0.820 RESID 136 (Y): HA 5.830 5.830 5.584 0.246 RESID 136 (Y): CA 53.600 53.600 57.143 -3.543 RESID 136 (Y): CB 40.320 40.320 43.170 -2.850 RESID 136 (Y): H 9.047 9.047 8.938 0.109 RESID 137 (L): N 122.045 122.045 118.954 3.091 RESID 137 (L): CB 43.737 43.737 46.949 -3.212 RESID 137 (L): H 8.794 8.794 9.066 -0.272 RESID 138 (C): N 121.348 121.348 120.007 1.341 RESID 138 (C): HA 5.147 5.147 4.722 0.425 RESID 138 (C): CA 56.522 56.522 58.362 -1.840 RESID 138 (C): CB 25.346 25.346 28.968 -3.622 RESID 138 (C): H 8.407 8.407 8.636 -0.229 RESID 139 (V): N 117.725 117.725 123.265 -5.540 RESID 139 (V): HA 4.510 4.510 4.430 0.080 RESID 139 (V): CA 56.660 56.660 60.600 -3.941 RESID 139 (V): H 8.569 8.569 8.278 0.291 RESID 140 (S): N 115.876 115.876 121.167 -5.291 RESID 140 (S): HA 5.462 5.462 4.546 0.916 RESID 140 (S): CA 54.160 54.160 59.728 -5.569 RESID 140 (S): CB 63.074 63.074 63.715 -0.641 RESID 140 (S): H 8.381 8.381 8.659 -0.278 RESID 141 (S): N 122.830 122.830 115.694 7.136 RESID 141 (S): H 9.421 9.421 8.390 1.031 RESID 142 (P): HA 4.274 4.274 4.502 -0.228 RESID 142 (P): CA 62.400 62.400 63.971 -1.571 RESID 143 (T): N 103.085 103.085 112.736 -9.651 RESID 143 (T): HA 4.402 4.402 4.283 0.119 RESID 143 (T): CA 58.600 58.600 63.386 -4.785 RESID 143 (T): CB 67.656 67.656 69.994 -2.338 RESID 143 (T): H 7.621 7.621 8.270 -0.649 RESID 144 (I): N 125.180 125.180 119.466 5.714 RESID 144 (I): HA 4.304 4.304 4.445 -0.141 RESID 144 (I): CA 57.040 57.040 58.593 -1.553 RESID 144 (I): CB 36.000 36.000 40.495 -4.495 RESID 144 (I): H 7.588 7.588 7.363 0.225 RESID 145 (K): N 125.600 125.600 119.673 5.927 RESID 145 (K): HA 4.526 4.526 4.153 0.373 RESID 145 (K): CA 51.000 51.000 57.942 -6.942 RESID 145 (K): CB 29.939 29.939 32.716 -2.777 RESID 145 (K): H 8.381 8.381 8.477 -0.096 RESID 146 (D): N 123.190 123.190 115.844 7.346 RESID 146 (D): HA 3.844 3.844 4.918 -1.074 RESID 146 (D): CA 52.156 52.156 53.300 -1.144 RESID 146 (D): CB 36.184 36.184 42.721 -6.537 RESID 146 (D): H 8.848 8.848 7.606 1.242 RESID 147 (K): N 122.837 122.837 123.531 -0.694 RESID 147 (K): H 8.767 8.767 8.710 0.057 RESID 148 (P): CB 28.212 28.212 31.547 -3.335 RESID 149 (V): N 124.051 124.051 124.685 -0.634 RESID 149 (V): HA 5.130 5.130 4.064 1.066 RESID 149 (V): CA 56.522 56.522 60.798 -4.276 RESID 149 (V): CB 29.926 29.926 34.206 -4.280 RESID 149 (V): H 9.184 9.184 8.363 0.821 RESID 150 (Q): N 124.542 124.542 128.014 -3.472 RESID 150 (Q): CB 26.000 26.000 31.434 -5.434 RESID 150 (Q): H 8.712 8.712 8.823 -0.111 RESID 151 (I): N 128.463 128.463 123.161 5.302 RESID 151 (I): CB 34.800 34.800 41.539 -6.739 RESID 151 (I): H 8.605 8.605 8.284 0.321 RESID 152 (R): N 125.470 125.470 122.725 2.745 RESID 152 (R): HA 5.306 5.306 4.797 0.509 RESID 152 (R): CA 49.760 49.760 53.926 -4.166 RESID 152 (R): H 9.426 9.426 8.290 1.136 RESID 153 (P): HA 5.169 5.169 4.756 0.413 RESID 153 (P): CA 58.800 58.800 62.022 -3.222 RESID 153 (P): CB 30.312 30.312 32.404 -2.092 RESID 154 (W): N 124.495 124.495 122.578 1.917 RESID 154 (W): HA 5.136 5.136 4.843 0.293 RESID 154 (W): CA 53.100 53.100 56.119 -3.019 RESID 154 (W): H 10.817 10.817 8.149 2.668 RESID 155 (N): N 128.500 128.500 125.359 3.141 RESID 155 (N): HA 4.526 4.526 5.348 -0.822 RESID 155 (N): CA 49.280 49.280 51.297 -2.017 RESID 155 (N): CB 35.330 35.330 39.888 -4.558 RESID 155 (N): H 8.287 8.287 8.193 0.094 RESID 156 (L): N 124.100 124.100 119.550 4.550 RESID 156 (L): HA 4.241 4.241 5.147 -0.906 RESID 156 (L): CA 53.940 53.940 54.258 -0.318 RESID 156 (L): CB 38.056 38.056 40.058 -2.002 RESID 156 (L): H 8.416 8.416 7.809 0.607 RESID 157 (S): N 112.800 112.800 119.557 -6.757 RESID 157 (S): HA 4.323 4.323 4.473 -0.150 RESID 157 (S): CA 57.180 57.180 59.003 -1.823 RESID 157 (S): CB 59.800 59.800 63.699 -3.899 RESID 157 (S): H 8.655 8.655 8.910 -0.255 RESID 158 (D): N 119.308 119.308 120.543 -1.235 RESID 158 (D): HA 4.976 4.976 4.913 0.063 RESID 158 (D): CA 52.200 52.200 53.678 -1.478 RESID 158 (D): CB 37.330 37.330 41.242 -3.912 RESID 158 (D): H 7.825 7.825 8.636 -0.811 RESID 159 (S): N 111.663 111.663 115.242 -3.579 RESID 159 (S): HA 4.532 4.532 4.450 0.082 RESID 159 (S): CA 57.400 57.400 60.767 -3.367 RESID 159 (S): CB 61.000 61.000 63.613 -2.613 RESID 159 (S): H 7.715 7.715 8.389 -0.674 RESID 160 (D): N 118.997 118.997 116.031 2.966 RESID 160 (D): HA 5.342 5.342 5.272 0.070 RESID 160 (D): CA 51.400 51.400 53.251 -1.851 RESID 160 (D): CB 43.560 43.560 43.717 -0.157 RESID 160 (D): H 7.428 7.428 7.712 -0.284 RESID 161 (F): N 120.784 120.784 118.220 2.564 RESID 161 (F): CB 38.388 38.388 43.211 -4.823 RESID 161 (F): H 8.805 8.805 8.814 -0.009 RESID 162 (V): N 128.592 128.592 117.276 11.316 RESID 162 (V): HA 3.926 3.926 4.759 -0.833 RESID 162 (V): CA 58.800 58.800 59.693 -0.893 RESID 162 (V): CB 28.600 28.600 35.688 -7.088 RESID 162 (V): H 8.126 8.126 7.825 0.301 RESID 163 (M): N 127.730 127.730 121.768 5.962 RESID 163 (M): HA 3.923 3.923 4.464 -0.541 RESID 163 (M): CA 53.600 53.600 55.720 -2.120 RESID 163 (M): CB 31.680 31.680 33.946 -2.266 RESID 163 (M): H 7.323 7.323 8.478 -1.155 RESID 164 (D): N 116.137 116.137 120.572 -4.435 RESID 164 (D): CB 38.550 38.550 41.125 -2.575 RESID 164 (D): H 7.829 7.829 7.995 -0.166 RESID 166 (S): N 115.763 115.763 111.964 3.799 RESID 166 (S): HA 4.296 4.296 3.916 0.380 RESID 166 (S): CA 56.444 56.444 59.214 -2.770 RESID 166 (S): H 8.412 8.412 8.342 0.070 RESID 167 (Q): N 120.474 120.474 119.514 0.960 RESID 167 (Q): CB 26.384 26.384 28.506 -2.122 RESID 167 (Q): H 7.057 7.057 7.670 -0.613 RESID 168 (P): HA 4.298 4.298 4.261 0.037 RESID 168 (P): CA 58.851 58.851 62.964 -4.113 RESID 168 (P): CB 29.022 29.022 32.270 -3.248 RESID 169 (L): N 122.858 122.858 121.193 1.665 RESID 169 (L): HA 3.880 3.880 4.581 -0.701 RESID 169 (L): CA 51.825 51.825 53.339 -1.514 RESID 169 (L): CB 37.644 37.644 42.964 -5.320 RESID 169 (L): H 8.276 8.276 8.096 0.180 RESID 170 (D): N 125.147 125.147 119.779 5.368 RESID 170 (D): HA 5.034 5.034 4.956 0.078 RESID 170 (D): CA 46.658 46.658 52.082 -5.424 RESID 170 (D): CB 39.500 39.500 44.050 -4.550 RESID 170 (D): H 8.526 8.526 8.618 -0.092 RESID 171 (P): HA 4.185 4.185 4.365 -0.180 RESID 171 (P): CA 61.991 61.991 64.305 -2.314 RESID 172 (R): N 114.400 114.400 118.424 -4.024 RESID 172 (R): HA 4.151 4.151 4.232 -0.081 RESID 172 (R): CA 54.264 54.264 55.944 -1.680 RESID 172 (R): CB 26.100 26.100 29.584 -3.484 RESID 172 (R): H 8.021 8.021 8.537 -0.516 RESID 173 (K): N 116.709 116.709 117.508 -0.799 RESID 173 (K): HA 3.399 3.399 4.201 -0.802 RESID 173 (K): CA 52.241 52.241 54.919 -2.678 RESID 173 (K): CB 30.412 30.412 33.488 -3.076 RESID 173 (K): H 7.503 7.503 7.804 -0.301 RESID 174 (T): N 116.000 116.000 115.554 0.446 RESID 174 (T): HA 5.575 5.575 5.164 0.411 RESID 174 (T): CA 58.370 58.370 62.185 -3.815 RESID 174 (T): CB 66.440 66.440 72.066 -5.626 RESID 174 (T): H 7.021 7.021 6.979 0.042 RESID 175 (I): N 118.745 118.745 123.887 -5.142 RESID 175 (I): HA 5.235 5.235 4.805 0.430 RESID 175 (I): CA 56.456 56.456 59.583 -3.127 RESID 175 (I): CB 36.360 36.360 41.690 -5.330 RESID 175 (I): H 9.553 9.553 9.226 0.327 RESID 176 (F): N 123.502 123.502 126.830 -3.328 RESID 176 (F): HA 5.018 5.018 4.872 0.146 RESID 176 (F): CA 53.856 53.856 55.833 -1.977 RESID 176 (F): CB 38.872 38.872 42.866 -3.994 RESID 176 (F): H 9.532 9.532 8.752 0.780 RESID 177 (V): N 126.300 126.300 123.590 2.710 RESID 177 (V): CB 29.400 29.400 35.630 -6.230 RESID 177 (V): H 8.203 8.203 7.806 0.397 RESID 178 (G): N 113.435 113.435 111.418 2.017 RESID 178 (G): CA 41.712 41.712 44.100 -2.389 RESID 178 (G): H 9.187 9.187 8.494 0.693 RESID 179 (G): N 110.967 110.967 109.347 1.620 RESID 179 (G): CA 42.900 42.900 44.947 -2.047 RESID 179 (G): H 8.183 8.183 8.579 -0.397 RESID 180 (V): N 119.877 119.877 117.010 2.867 RESID 180 (V): HA 3.369 3.369 4.346 -0.977 RESID 180 (V): CA 57.674 57.674 59.676 -2.002 RESID 180 (V): CB 29.469 29.469 31.156 -1.687 RESID 180 (V): H 6.851 6.851 7.579 -0.728 RESID 184 (L): N 120.827 120.827 114.742 6.085 RESID 184 (L): HA 3.971 3.971 4.224 -0.253 RESID 184 (L): CA 53.100 53.100 55.147 -2.047 RESID 184 (L): CB 39.912 39.912 41.970 -2.058 RESID 184 (L): H 7.551 7.551 7.570 -0.019 RESID 185 (R): N 123.737 123.737 118.190 5.547 RESID 185 (R): HA 4.535 4.535 4.039 0.496 RESID 185 (R): CA 52.600 52.600 56.116 -3.516 RESID 185 (R): H 8.489 8.489 7.670 0.819 RESID 186 (A): N 125.300 125.300 130.014 -4.714 RESID 186 (A): HA 3.637 3.637 4.044 -0.407 RESID 186 (A): CA 53.700 53.700 54.935 -1.235 RESID 186 (A): CB 14.628 14.628 18.657 -4.029 RESID 186 (A): H 8.729 8.729 8.686 0.043 RESID 187 (V): N 115.513 115.513 118.402 -2.889 RESID 187 (V): HA 3.045 3.045 3.537 -0.492 RESID 187 (V): CA 60.352 60.352 66.040 -5.689 RESID 187 (V): CB 27.370 27.370 30.894 -3.524 RESID 187 (V): H 8.821 8.821 7.980 0.841 RESID 188 (E): N 120.347 120.347 117.994 2.353 RESID 188 (E): HA 3.681 3.681 4.160 -0.479 RESID 188 (E): CA 55.270 55.270 58.569 -3.299 RESID 188 (E): H 6.242 6.242 7.724 -1.482 RESID 189 (L): N 119.337 119.337 120.875 -1.538 RESID 189 (L): HA 3.778 3.778 4.259 -0.481 RESID 189 (L): CA 54.688 54.688 57.642 -2.954 RESID 189 (L): CB 37.744 37.744 41.613 -3.869 RESID 189 (L): H 7.636 7.636 8.657 -1.021 RESID 190 (A): N 118.085 118.085 121.811 -3.726 RESID 190 (A): HA 3.663 3.663 4.062 -0.399 RESID 190 (A): CA 52.445 52.445 54.860 -2.415 RESID 190 (A): CB 15.400 15.400 18.617 -3.217 RESID 190 (A): H 8.230 8.230 7.850 0.380 RESID 191 (M): N 115.808 115.808 116.953 -1.145 RESID 191 (M): HA 3.965 3.965 4.242 -0.277 RESID 191 (M): CA 55.656 55.656 57.673 -2.017 RESID 191 (M): CB 28.888 28.888 31.979 -3.091 RESID 191 (M): H 7.938 7.938 7.574 0.364 RESID 192 (I): N 120.537 120.537 120.289 0.248 RESID 192 (I): HA 3.637 3.637 3.766 -0.129 RESID 192 (I): CA 62.175 62.175 64.823 -2.648 RESID 192 (I): CB 35.991 35.991 38.047 -2.056 RESID 192 (I): H 8.304 8.304 7.590 0.714 RESID 193 (M): N 115.619 115.619 116.906 -1.287 RESID 193 (M): HA 4.426 4.426 4.482 -0.056 RESID 193 (M): CA 54.156 54.156 56.669 -2.513 RESID 193 (M): CB 28.556 28.556 31.373 -2.817 RESID 193 (M): H 7.742 7.742 7.743 -0.001 RESID 194 (D): N 122.357 122.357 118.700 3.657 RESID 194 (D): HA 4.329 4.329 4.645 -0.316 RESID 194 (D): CA 55.200 55.200 56.152 -0.952 RESID 194 (D): CB 39.850 39.850 40.981 -1.131 RESID 194 (D): H 8.895 8.895 7.905 0.990 RESID 195 (R): N 118.759 118.759 118.229 0.530 RESID 195 (R): HA 4.030 4.030 4.335 -0.305 RESID 195 (R): CA 55.629 55.629 56.943 -1.314 RESID 195 (R): CB 26.909 26.909 30.309 -3.400 RESID 195 (R): H 7.901 7.901 7.514 0.387 RESID 196 (L): N 117.379 117.379 117.811 -0.432 RESID 196 (L): HA 3.876 3.876 4.274 -0.398 RESID 196 (L): CA 54.184 54.184 55.400 -1.216 RESID 196 (L): CB 39.517 39.517 42.808 -3.291 RESID 196 (L): H 7.296 7.296 7.641 -0.345 RESID 197 (Y): N 114.500 114.500 117.048 -2.548 RESID 197 (Y): HA 4.883 4.883 4.711 0.172 RESID 197 (Y): CA 54.949 54.949 55.920 -0.971 RESID 197 (Y): CB 39.000 39.000 38.752 0.248 RESID 197 (Y): H 8.043 8.043 7.544 0.499 RESID 198 (G): N 110.963 110.963 108.895 2.068 RESID 198 (G): CA 41.400 41.400 45.896 -4.496 RESID 198 (G): H 8.175 8.175 8.070 0.105 RESID 199 (G): N 99.575 99.575 110.503 -10.928 RESID 199 (G): CA 44.301 44.301 44.783 -0.482 RESID 199 (G): H 7.858 7.858 8.318 -0.460 RESID 200 (V): N 121.490 121.490 118.574 2.916 RESID 200 (V): HA 3.786 3.786 4.061 -0.275 RESID 200 (V): CA 61.540 61.540 63.154 -1.613 RESID 200 (V): H 8.190 8.190 7.737 0.453 RESID 201 (C): N 120.400 120.400 122.701 -2.301 RESID 201 (C): HA 5.031 5.031 4.508 0.523 RESID 201 (C): CA 53.600 53.600 57.811 -4.211 RESID 201 (C): CB 26.706 26.706 29.960 -3.254 RESID 201 (C): H 9.276 9.276 8.375 0.901 RESID 202 (Y): N 127.221 127.221 121.478 5.743 RESID 202 (Y): HA 5.293 5.293 5.167 0.126 RESID 202 (Y): CA 54.200 54.200 57.085 -2.885 RESID 202 (Y): CB 39.700 39.700 41.649 -1.949 RESID 202 (Y): H 7.854 7.854 8.016 -0.162 RESID 203 (A): N 128.063 128.063 126.151 1.912 RESID 203 (A): CB 20.893 20.893 22.666 -1.773 RESID 203 (A): H 8.249 8.249 8.386 -0.137 RESID 204 (G): N 106.826 106.826 106.190 0.636 RESID 204 (G): CA 41.300 41.300 45.649 -4.349 RESID 204 (G): H 8.896 8.896 7.801 1.095 RESID 205 (I): N 121.973 121.973 119.532 2.441 RESID 205 (I): HA 3.636 3.636 4.527 -0.891 RESID 205 (I): CA 53.824 53.824 58.422 -4.598 RESID 205 (I): CB 36.219 36.219 38.690 -2.471 RESID 205 (I): H 8.983 8.983 8.348 0.635 RESID 206 (D): N 129.096 129.096 126.513 2.583 RESID 206 (D): CB 37.356 37.356 42.398 -5.043 RESID 206 (D): H 8.867 8.867 8.859 0.008 RESID 207 (T): N 112.733 112.733 114.506 -1.773 RESID 207 (T): CB 69.138 69.138 72.752 -3.614 RESID 207 (T): H 8.198 8.198 8.114 0.084 RESID 208 (D): N 122.752 122.752 120.326 2.426 RESID 208 (D): CB 38.600 38.600 44.003 -5.403 RESID 208 (D): H 8.705 8.705 8.267 0.438 RESID 209 (P): HA 4.385 4.385 4.478 -0.093 RESID 209 (P): CA 61.536 61.536 64.260 -2.724 RESID 210 (E): N 117.877 117.877 119.473 -1.596 RESID 210 (E): HA 4.312 4.312 4.352 -0.040 RESID 210 (E): CA 55.400 55.400 58.412 -3.012 RESID 210 (E): CB 27.400 27.400 30.241 -2.841 RESID 210 (E): H 7.912 7.912 8.453 -0.541 RESID 211 (L): N 118.725 118.725 117.800 0.925 RESID 211 (L): HA 4.475 4.475 4.692 -0.217 RESID 211 (L): CA 51.300 51.300 54.245 -2.945 RESID 211 (L): H 9.869 9.869 8.584 1.285 RESID 212 (K): N 120.489 120.489 117.539 2.950 RESID 212 (K): HA 4.166 4.166 4.065 0.101 RESID 212 (K): CA 53.370 53.370 57.211 -3.841 RESID 212 (K): H 8.177 8.177 8.066 0.111 RESID 213 (Y): N 119.084 119.084 115.360 3.724 RESID 213 (Y): H 7.624 7.624 7.725 -0.101 RESID 214 (P): HA 4.526 4.526 4.592 -0.066 RESID 214 (P): CA 60.514 60.514 61.770 -1.256 RESID 215 (K): N 119.227 119.227 121.781 -2.554 RESID 215 (K): HA 4.380 4.380 4.149 0.231 RESID 215 (K): CA 52.600 52.600 54.273 -1.673 RESID 215 (K): CB 30.856 30.856 33.329 -2.473 RESID 215 (K): H 8.486 8.486 8.426 0.060 RESID 216 (G): N 108.763 108.763 106.243 2.520 RESID 216 (G): CA 42.800 42.800 45.527 -2.727 RESID 216 (G): H 8.239 8.239 8.281 -0.042 RESID 217 (A): N 121.000 121.000 122.029 -1.029 RESID 217 (A): HA 4.959 4.959 4.496 0.463 RESID 217 (A): CA 47.923 47.923 50.047 -2.124 RESID 217 (A): CB 20.406 20.406 21.198 -0.792 RESID 217 (A): H 7.579 7.579 7.296 0.283 RESID 218 (G): N 106.354 106.354 107.758 -1.404 RESID 218 (G): CA 42.433 42.433 44.007 -1.574 RESID 218 (G): H 8.564 8.564 7.867 0.697 RESID 219 (R): N 118.822 118.822 119.970 -1.148 RESID 219 (R): HA 5.571 5.571 5.100 0.471 RESID 219 (R): CA 51.556 51.556 54.580 -3.024 RESID 219 (R): CB 32.156 32.156 33.384 -1.228 RESID 219 (R): H 9.130 9.130 8.366 0.764 RESID 220 (V): N 118.600 118.600 120.776 -2.176 RESID 220 (V): CB 31.980 31.980 36.556 -4.576 RESID 220 (V): H 8.255 8.255 8.333 -0.078 RESID 221 (A): N 129.942 129.942 125.750 4.192 RESID 221 (A): HA 5.255 5.255 5.560 -0.305 RESID 221 (A): CA 47.541 47.541 49.995 -2.454 RESID 221 (A): CB 19.670 19.670 22.928 -3.258 RESID 221 (A): H 9.174 9.174 8.897 0.277 RESID 222 (F): N 120.412 120.412 118.719 1.693 RESID 222 (F): HA 5.576 5.576 5.190 0.386 RESID 222 (F): CA 53.756 53.756 56.216 -2.460 RESID 222 (F): CB 40.012 40.012 42.951 -2.939 RESID 222 (F): H 8.593 8.593 8.633 -0.040 RESID 223 (S): N 113.626 113.626 114.861 -1.235 RESID 223 (S): HA 4.571 4.571 4.492 0.079 RESID 223 (S): CA 54.656 54.656 59.009 -4.353 RESID 223 (S): CB 61.500 61.500 64.002 -2.502 RESID 223 (S): H 10.174 10.174 8.423 1.751 RESID 224 (N): N 116.627 116.627 119.755 -3.128 RESID 224 (N): HA 5.065 5.065 4.974 0.091 RESID 224 (N): CA 49.080 49.080 52.833 -3.753 RESID 224 (N): CB 39.400 39.400 41.438 -2.038 RESID 224 (N): H 7.408 7.408 7.664 -0.256 RESID 226 (Q): N 119.285 119.285 119.295 -0.010 RESID 226 (Q): HA 3.963 3.963 4.148 -0.185 RESID 226 (Q): CA 56.956 56.956 58.753 -1.797 RESID 226 (Q): CB 24.619 24.619 27.977 -3.358 RESID 226 (Q): H 8.333 8.333 8.638 -0.305 RESID 227 (S): N 119.603 119.603 114.777 4.826 RESID 227 (S): HA 3.980 3.980 4.108 -0.128 RESID 227 (S): CA 59.900 59.900 61.389 -1.489 RESID 227 (S): H 8.552 8.552 7.636 0.916 RESID 228 (Y): N 119.238 119.238 123.302 -4.064 RESID 228 (Y): HA 3.092 3.092 3.698 -0.606 RESID 228 (Y): CA 57.647 57.647 60.558 -2.911 RESID 228 (Y): CB 35.000 35.000 38.190 -3.190 RESID 228 (Y): H 6.406 6.406 7.279 -0.873 RESID 229 (I): N 117.976 117.976 114.097 3.879 RESID 229 (I): HA 3.305 3.305 3.265 0.040 RESID 229 (I): CA 59.555 59.555 63.080 -3.525 RESID 229 (I): CB 33.770 33.770 37.444 -3.674 RESID 229 (I): H 8.335 8.335 7.534 0.801 RESID 230 (A): N 125.103 125.103 119.989 5.114 RESID 230 (A): HA 3.843 3.843 4.147 -0.304 RESID 230 (A): CA 51.974 51.974 53.733 -1.759 RESID 230 (A): CB 14.870 14.870 18.571 -3.701 RESID 230 (A): H 7.846 7.846 7.334 0.512 RESID 231 (A): N 121.300 121.300 121.200 0.100 RESID 231 (A): HA 2.892 2.892 3.092 -0.200 RESID 231 (A): CA 51.377 51.377 53.618 -2.241 RESID 231 (A): CB 15.256 15.256 19.092 -3.836 RESID 231 (A): H 7.089 7.089 7.049 0.040 RESID 232 (I): N 110.635 110.635 111.304 -0.669 RESID 232 (I): HA 3.606 3.606 4.133 -0.527 RESID 232 (I): CA 59.771 59.771 60.650 -0.879 RESID 232 (I): CB 34.000 34.000 36.786 -2.786 RESID 232 (I): H 7.622 7.622 7.106 0.516 RESID 233 (S): N 116.296 116.296 116.091 0.205 RESID 233 (S): HA 4.114 4.114 4.313 -0.199 RESID 233 (S): CA 57.670 57.670 58.674 -1.004 RESID 233 (S): CB 59.844 59.844 63.737 -3.893 RESID 233 (S): H 7.870 7.870 7.552 0.318 RESID 234 (A): N 124.630 124.630 122.345 2.285 RESID 234 (A): HA 4.325 4.325 4.516 -0.191 RESID 234 (A): CA 50.156 50.156 51.876 -1.720 RESID 234 (A): CB 15.990 15.990 20.335 -4.345 RESID 234 (A): H 7.149 7.149 7.207 -0.058 RESID 235 (R): N 114.759 114.759 120.190 -5.431 RESID 235 (R): HA 3.765 3.765 3.903 -0.138 RESID 235 (R): CA 57.750 57.750 58.027 -0.277 RESID 235 (R): CB 26.700 26.700 30.546 -3.846 RESID 235 (R): H 7.422 7.422 8.391 -0.969 RESID 236 (F): N 117.014 117.014 117.066 -0.052 RESID 236 (F): HA 5.663 5.663 5.296 0.367 RESID 236 (F): CA 52.925 52.925 56.320 -3.395 RESID 236 (F): CB 38.604 38.604 40.266 -1.661 RESID 236 (F): H 8.421 8.421 7.656 0.765 RESID 237 (V): N 120.780 120.780 120.584 0.196 RESID 237 (V): HA 4.319 4.319 4.250 0.069 RESID 237 (V): CA 57.200 57.200 61.469 -4.269 RESID 237 (V): CB 32.790 32.790 32.089 0.701 RESID 237 (V): H 8.742 8.742 7.934 0.808 RESID 238 (Q): N 126.744 126.744 120.763 5.981 RESID 238 (Q): HA 4.413 4.413 4.540 -0.127 RESID 238 (Q): CA 51.800 51.800 54.924 -3.124 RESID 238 (Q): CB 24.970 24.970 29.348 -4.378 RESID 238 (Q): H 8.605 8.605 8.038 0.567 RESID 239 (L): N 128.655 128.655 121.932 6.723 RESID 239 (L): HA 4.278 4.278 4.714 -0.436 RESID 239 (L): CA 51.400 51.400 53.673 -2.273 RESID 239 (L): CB 38.950 38.950 42.474 -3.524 RESID 239 (L): H 9.109 9.109 8.523 0.586 RESID 240 (Q): N 123.073 123.073 119.067 4.006 RESID 240 (Q): HA 5.158 5.158 4.554 0.604 RESID 240 (Q): CA 51.336 51.336 55.517 -4.181 RESID 240 (Q): CB 27.440 27.440 29.283 -1.843 RESID 240 (Q): H 7.914 7.914 7.867 0.047 RESID 241 (H): N 124.563 124.563 123.350 1.213 RESID 241 (H): HA 4.474 4.474 4.643 -0.169 RESID 241 (H): CA 53.544 53.544 55.391 -1.847 RESID 241 (H): CB 29.380 29.380 32.468 -3.088 RESID 241 (H): H 8.410 8.410 8.239 0.171 RESID 243 (E): HA 4.184 4.184 4.396 -0.212 RESID 243 (E): CA 53.556 53.556 55.781 -2.225 RESID 244 (I): N 122.000 122.000 121.727 0.273 RESID 244 (I): CB 34.812 34.812 39.240 -4.428 RESID 244 (I): H 8.175 8.175 7.637 0.538 RESID 245 (D): N 128.457 128.457 126.028 2.429 RESID 245 (D): HA 5.239 5.239 4.765 0.474 RESID 245 (D): CA 50.399 50.399 53.400 -3.001 RESID 245 (D): CB 38.200 38.200 42.736 -4.536 RESID 245 (D): H 8.367 8.367 8.187 0.180 RESID 246 (K): N 124.528 124.528 123.465 1.063 RESID 246 (K): HA 4.604 4.604 4.589 0.015 RESID 246 (K): CA 51.500 51.500 55.390 -3.890 RESID 246 (K): CB 33.700 33.700 35.917 -2.217 RESID 246 (K): H 8.604 8.604 8.179 0.425 RESID 247 (R): N 127.781 127.781 120.294 7.487 RESID 247 (R): HA 4.817 4.817 4.918 -0.101 RESID 247 (R): CA 53.000 53.000 55.700 -2.700 RESID 247 (R): CB 28.125 28.125 32.916 -4.791 RESID 247 (R): H 8.563 8.563 8.506 0.057 RESID 248 (V): N 121.150 121.150 118.957 2.193 RESID 248 (V): HA 4.909 4.909 4.439 0.470 RESID 248 (V): CA 56.105 56.105 61.275 -5.170 RESID 248 (V): CB 30.376 30.376 36.554 -6.178 RESID 248 (V): H 9.122 9.122 8.668 0.454 RESID 249 (E): N 121.810 121.810 123.766 -1.956 RESID 249 (E): HA 5.024 5.024 4.989 0.035 RESID 249 (E): CA 51.188 51.188 54.696 -3.508 RESID 249 (E): CB 29.344 29.344 31.821 -2.477 RESID 249 (E): H 8.178 8.178 8.103 0.075 RESID 250 (V): N 124.485 124.485 119.637 4.848 RESID 250 (V): HA 5.101 5.101 5.189 -0.088 RESID 250 (V): CA 57.286 57.286 59.287 -2.001 RESID 250 (V): CB 30.926 30.926 35.718 -4.792 RESID 250 (V): H 9.034 9.034 7.862 1.172 RESID 251 (K): N 123.500 123.500 117.915 5.585 RESID 251 (K): HA 4.954 4.954 4.834 0.120 RESID 251 (K): CA 50.134 50.134 53.348 -3.214 RESID 251 (K): CB 31.500 31.500 32.566 -1.067 RESID 251 (K): H 8.909 8.909 8.762 0.147 RESID 252 (P): HA 4.559 4.559 4.596 -0.037 RESID 252 (P): CA 61.000 61.000 63.605 -2.605 RESID 252 (P): CB 29.156 29.156 31.828 -2.672 RESID 253 (Y): N 124.363 124.363 126.466 -2.103 RESID 253 (Y): HA 4.433 4.433 4.434 -0.001 RESID 253 (Y): CA 56.244 56.244 58.214 -1.970 RESID 253 (Y): CB 37.156 37.156 40.110 -2.954 RESID 253 (Y): H 8.558 8.558 8.298 0.260 RESID 254 (V): HA 3.956 3.956 4.463 -0.507 RESID 254 (V): CA 58.105 58.105 61.248 -3.143 RESID 254 (V): CB 29.956 29.956 33.015 -3.059 N HA C CA CB H RESID 58 (E): 0.579 ----- ----- ----- ----- -0.121 RESID 59 (R): 4.212 ----- ----- ----- ----- 0.107 RESID 60 (V): 9.334 -0.217 ----- -4.337 -3.851 0.468 RESID 61 (E): 7.180 -0.177 ----- -2.336 -2.512 0.113 RESID 62 (R): ----- ----- ----- ----- 3.036 ----- RESID 63 (Y): -1.838 0.286 ----- -2.760 -0.502 0.791 RESID 64 (S): -4.057 ----- ----- ----- ----- 0.041 RESID 65 (R): 10.494 0.142 ----- -1.575 -1.359 0.527 RESID 66 (K): 2.247 -0.164 ----- -2.995 ----- 0.661 RESID 67 (V): 7.584 -0.478 ----- -2.085 -2.362 1.138 RESID 68 (F): 3.027 ----- ----- ----- -4.866 -1.637 RESID 69 (V): -0.273 0.580 ----- -3.462 -3.384 -0.338 RESID 70 (G): -2.742 ----- ----- ----- ----- 2.179 RESID 71 (G): -0.697 ----- ----- -2.279 ----- -0.330 RESID 72 (L): ----- -0.679 ----- -3.391 ----- ----- RESID 74 (P): ----- 0.080 ----- -2.451 ----- ----- RESID 75 (D): -1.102 -0.193 ----- -6.995 -4.791 0.396 RESID 76 (I): 7.073 ----- ----- ----- -3.603 -0.402 RESID 77 (D): 6.607 0.384 ----- -6.686 -3.372 -0.528 RESID 78 (E): -0.222 -0.619 ----- -0.099 -1.441 0.475 RESID 79 (D): 0.585 0.043 ----- -3.251 -4.211 -0.066 RESID 80 (E): 4.214 0.176 ----- -3.436 -2.896 -0.003 RESID 81 (I): 9.128 -0.374 ----- -0.381 -2.703 1.066 RESID 82 (T): -0.504 -0.480 ----- -1.427 -3.244 0.364 RESID 83 (A): -1.107 -0.512 ----- -1.677 -3.471 1.033 RESID 84 (S): -0.738 -0.029 ----- -1.617 -2.930 0.406 RESID 85 (F): -2.241 -0.035 ----- -0.891 -0.233 -0.061 RESID 86 (R): 0.135 ----- ----- ----- -3.959 0.329 RESID 87 (R): -0.044 -0.036 ----- -3.747 -3.608 -0.359 RESID 88 (F): 0.286 -0.263 ----- -1.482 -3.754 0.037 RESID 89 (G): 3.585 ----- ----- -2.731 ----- 0.066 RESID 90 (P): ----- -0.317 ----- -2.678 -3.427 ----- RESID 91 (L): 6.153 0.425 ----- -1.389 -4.439 0.279 RESID 92 (I): 4.310 -0.275 ----- -2.490 -2.553 -0.473 RESID 93 (V): 3.189 ----- ----- ----- -4.970 0.168 RESID 94 (D): -0.599 ----- ----- ----- -1.041 -0.093 RESID 95 (W): -2.360 ----- ----- ----- ----- -0.187 RESID 98 (K): 1.306 -0.234 ----- 0.494 ----- 0.588 RESID 99 (A): ----- -0.394 ----- -0.422 -5.410 ----- RESID 100 (E): -2.493 -0.123 ----- -2.698 ----- -0.465 RESID 104 (Y): 4.642 ----- ----- ----- ----- 0.300 RESID 105 (F): -2.176 0.680 ----- -6.725 -1.673 -0.964 RESID 108 (K): -6.060 ----- ----- ----- ----- -0.198 RESID 110 (Y): -4.473 0.598 ----- -2.719 ----- -0.440 RESID 111 (A): -4.939 0.003 ----- -3.456 -3.096 0.562 RESID 112 (F): -0.160 0.046 ----- -4.603 -4.743 0.700 RESID 113 (L): -0.436 -0.688 ----- -5.020 -5.940 -0.037 RESID 114 (L): 2.537 ----- ----- ----- -7.245 0.067 RESID 115 (F): 3.199 0.232 ----- -0.411 -6.423 -0.311 RESID 116 (Q): 4.280 -0.530 ----- -0.421 -3.859 -1.002 RESID 117 (D): -3.309 0.171 ----- -4.052 -1.312 0.841 RESID 118 (E): 3.835 -0.371 ----- -1.532 ----- 0.448 RESID 119 (S): 2.912 ----- ----- ----- -2.098 0.636 RESID 120 (S): 1.625 -0.281 ----- -2.849 -2.805 0.202 RESID 121 (V): 2.780 0.769 ----- -6.279 -3.153 0.245 RESID 122 (Q): -3.018 -0.370 ----- -2.695 -3.141 -0.371 RESID 123 (A): -1.370 0.003 ----- -2.854 -3.568 -0.529 RESID 124 (L): 5.848 -0.039 ----- -2.355 -3.431 0.521 RESID 125 (I): 4.601 -0.386 ----- -0.231 -3.681 1.062 RESID 126 (D): -0.306 -0.257 ----- -1.403 -4.596 0.535 RESID 127 (A): -0.363 -0.022 ----- -3.317 -1.810 -0.137 RESID 128 (C): 0.422 -0.454 ----- 1.059 -4.644 0.024 RESID 129 (I): -0.511 0.015 ----- -4.016 -2.293 0.688 RESID 130 (E): 4.221 0.649 ----- -3.358 -5.323 0.275 RESID 131 (E): 7.437 -0.056 ----- -2.122 -2.094 0.348 RESID 132 (D): ----- -0.164 ----- -3.521 -3.623 ----- RESID 133 (G): 0.445 ----- ----- -2.763 ----- 1.009 RESID 134 (K): 3.929 -0.213 ----- -3.274 ----- 0.541 RESID 135 (L): 3.169 0.341 ----- -3.113 -3.688 0.255 RESID 136 (Y): -0.820 0.246 ----- -3.543 -2.850 0.109 RESID 137 (L): 3.091 ----- ----- ----- -3.212 -0.272 RESID 138 (C): 1.341 0.425 ----- -1.840 -3.622 -0.229 RESID 139 (V): -5.540 0.080 ----- -3.941 ----- 0.291 RESID 140 (S): -5.291 0.916 ----- -5.569 -0.641 -0.278 RESID 141 (S): 7.136 ----- ----- ----- ----- 1.031 RESID 142 (P): ----- -0.228 ----- -1.571 ----- ----- RESID 143 (T): -9.651 0.119 ----- -4.785 -2.338 -0.649 RESID 144 (I): 5.714 -0.141 ----- -1.553 -4.495 0.225 RESID 145 (K): 5.927 0.373 ----- -6.942 -2.777 -0.096 RESID 146 (D): 7.346 -1.074 ----- -1.144 -6.537 1.242 RESID 147 (K): -0.694 ----- ----- ----- ----- 0.057 RESID 148 (P): ----- ----- ----- ----- -3.335 ----- RESID 149 (V): -0.634 1.066 ----- -4.276 -4.280 0.821 RESID 150 (Q): -3.472 ----- ----- ----- -5.434 -0.111 RESID 151 (I): 5.302 ----- ----- ----- -6.739 0.321 RESID 152 (R): 2.745 0.509 ----- -4.166 ----- 1.136 RESID 153 (P): ----- 0.413 ----- -3.222 -2.092 ----- RESID 154 (W): 1.917 0.293 ----- -3.019 ----- 2.668 RESID 155 (N): 3.141 -0.822 ----- -2.017 -4.558 0.094 RESID 156 (L): 4.550 -0.906 ----- -0.318 -2.002 0.607 RESID 157 (S): -6.757 -0.150 ----- -1.823 -3.899 -0.255 RESID 158 (D): -1.235 0.063 ----- -1.478 -3.912 -0.811 RESID 159 (S): -3.579 0.082 ----- -3.367 -2.613 -0.674 RESID 160 (D): 2.966 0.070 ----- -1.851 -0.157 -0.284 RESID 161 (F): 2.564 ----- ----- ----- -4.823 -0.009 RESID 162 (V): 11.316 -0.833 ----- -0.893 -7.088 0.301 RESID 163 (M): 5.962 -0.541 ----- -2.120 -2.266 -1.155 RESID 164 (D): -4.435 ----- ----- ----- -2.575 -0.166 RESID 166 (S): 3.799 0.380 ----- -2.770 ----- 0.070 RESID 167 (Q): 0.960 ----- ----- ----- -2.122 -0.613 RESID 168 (P): ----- 0.037 ----- -4.113 -3.248 ----- RESID 169 (L): 1.665 -0.701 ----- -1.514 -5.320 0.180 RESID 170 (D): 5.368 0.078 ----- -5.424 -4.550 -0.092 RESID 171 (P): ----- -0.180 ----- -2.314 ----- ----- RESID 172 (R): -4.024 -0.081 ----- -1.680 -3.484 -0.516 RESID 173 (K): -0.799 -0.802 ----- -2.678 -3.076 -0.301 RESID 174 (T): 0.446 0.411 ----- -3.815 -5.626 0.042 RESID 175 (I): -5.142 0.430 ----- -3.127 -5.330 0.327 RESID 176 (F): -3.328 0.146 ----- -1.977 -3.994 0.780 RESID 177 (V): 2.710 ----- ----- ----- -6.230 0.397 RESID 178 (G): 2.017 ----- ----- -2.389 ----- 0.693 RESID 179 (G): 1.620 ----- ----- -2.047 ----- -0.397 RESID 180 (V): 2.867 -0.977 ----- -2.002 -1.687 -0.728 RESID 184 (L): 6.085 -0.253 ----- -2.047 -2.058 -0.019 RESID 185 (R): 5.547 0.496 ----- -3.516 ----- 0.819 RESID 186 (A): -4.714 -0.407 ----- -1.235 -4.029 0.043 RESID 187 (V): -2.889 -0.492 ----- -5.689 -3.524 0.841 RESID 188 (E): 2.353 -0.479 ----- -3.299 ----- -1.482 RESID 189 (L): -1.538 -0.481 ----- -2.954 -3.869 -1.021 RESID 190 (A): -3.726 -0.399 ----- -2.415 -3.217 0.380 RESID 191 (M): -1.145 -0.277 ----- -2.017 -3.091 0.364 RESID 192 (I): 0.248 -0.129 ----- -2.648 -2.056 0.714 RESID 193 (M): -1.287 -0.056 ----- -2.513 -2.817 -0.001 RESID 194 (D): 3.657 -0.316 ----- -0.952 -1.131 0.990 RESID 195 (R): 0.530 -0.305 ----- -1.314 -3.400 0.387 RESID 196 (L): -0.432 -0.398 ----- -1.216 -3.291 -0.345 RESID 197 (Y): -2.548 0.172 ----- -0.971 0.248 0.499 RESID 198 (G): 2.068 ----- ----- -4.496 ----- 0.105 RESID 199 (G): -10.928 ----- ----- -0.482 ----- -0.460 RESID 200 (V): 2.916 -0.275 ----- -1.613 ----- 0.453 RESID 201 (C): -2.301 0.523 ----- -4.211 -3.254 0.901 RESID 202 (Y): 5.743 0.126 ----- -2.885 -1.949 -0.162 RESID 203 (A): 1.912 ----- ----- ----- -1.773 -0.137 RESID 204 (G): 0.636 ----- ----- -4.349 ----- 1.095 RESID 205 (I): 2.441 -0.891 ----- -4.598 -2.471 0.635 RESID 206 (D): 2.583 ----- ----- ----- -5.043 0.008 RESID 207 (T): -1.773 ----- ----- ----- -3.614 0.084 RESID 208 (D): 2.426 ----- ----- ----- -5.403 0.438 RESID 209 (P): ----- -0.093 ----- -2.724 ----- ----- RESID 210 (E): -1.596 -0.040 ----- -3.012 -2.841 -0.541 RESID 211 (L): 0.925 -0.217 ----- -2.945 ----- 1.285 RESID 212 (K): 2.950 0.101 ----- -3.841 ----- 0.111 RESID 213 (Y): 3.724 ----- ----- ----- ----- -0.101 RESID 214 (P): ----- -0.066 ----- -1.256 ----- ----- RESID 215 (K): -2.554 0.231 ----- -1.673 -2.473 0.060 RESID 216 (G): 2.520 ----- ----- -2.727 ----- -0.042 RESID 217 (A): -1.029 0.463 ----- -2.124 -0.792 0.283 RESID 218 (G): -1.404 ----- ----- -1.574 ----- 0.697 RESID 219 (R): -1.148 0.471 ----- -3.024 -1.228 0.764 RESID 220 (V): -2.176 ----- ----- ----- -4.576 -0.078 RESID 221 (A): 4.192 -0.305 ----- -2.454 -3.258 0.277 RESID 222 (F): 1.693 0.386 ----- -2.460 -2.939 -0.040 RESID 223 (S): -1.235 0.079 ----- -4.353 -2.502 1.751 RESID 224 (N): -3.128 0.091 ----- -3.753 -2.038 -0.256 RESID 226 (Q): -0.010 -0.185 ----- -1.797 -3.358 -0.305 RESID 227 (S): 4.826 -0.128 ----- -1.489 ----- 0.916 RESID 228 (Y): -4.064 -0.606 ----- -2.911 -3.190 -0.873 RESID 229 (I): 3.879 0.040 ----- -3.525 -3.674 0.801 RESID 230 (A): 5.114 -0.304 ----- -1.759 -3.701 0.512 RESID 231 (A): 0.100 -0.200 ----- -2.241 -3.836 0.040 RESID 232 (I): -0.669 -0.527 ----- -0.879 -2.786 0.516 RESID 233 (S): 0.205 -0.199 ----- -1.004 -3.893 0.318 RESID 234 (A): 2.285 -0.191 ----- -1.720 -4.345 -0.058 RESID 235 (R): -5.431 -0.138 ----- -0.277 -3.846 -0.969 RESID 236 (F): -0.052 0.367 ----- -3.395 -1.661 0.765 RESID 237 (V): 0.196 0.069 ----- -4.269 0.701 0.808 RESID 238 (Q): 5.981 -0.127 ----- -3.124 -4.378 0.567 RESID 239 (L): 6.723 -0.436 ----- -2.273 -3.524 0.586 RESID 240 (Q): 4.006 0.604 ----- -4.181 -1.843 0.047 RESID 241 (H): 1.213 -0.169 ----- -1.847 -3.088 0.171 RESID 243 (E): ----- -0.212 ----- -2.225 ----- ----- RESID 244 (I): 0.273 ----- ----- ----- -4.428 0.538 RESID 245 (D): 2.429 0.474 ----- -3.001 -4.536 0.180 RESID 246 (K): 1.063 0.015 ----- -3.890 -2.217 0.425 RESID 247 (R): 7.487 -0.101 ----- -2.700 -4.791 0.057 RESID 248 (V): 2.193 0.470 ----- -5.170 -6.178 0.454 RESID 249 (E): -1.956 0.035 ----- -3.508 -2.477 0.075 RESID 250 (V): 4.848 -0.088 ----- -2.001 -4.792 1.172 RESID 251 (K): 5.585 0.120 ----- -3.214 -1.067 0.147 RESID 252 (P): ----- -0.037 ----- -2.605 -2.672 ----- RESID 253 (Y): -2.103 -0.001 ----- -1.970 -2.954 0.260 RESID 254 (V): ----- -0.507 ----- -3.143 -3.059 ----- DATA CS_STAT_INFO N RMS: 3.945 ppm Count: 166 Average Difference: -1.131 +/- 3.790 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 160 Average Difference: 0.048 +/- 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: 3.047 ppm Count: 150 Average Difference: 2.680 +/- 1.454 ppm DATA CS_STAT_INFO CB RMS: 3.640 ppm Count: 140 Average Difference: 3.289 +/- 1.566 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 166 Average Difference: -0.191 +/- 0.606 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.468 35.468 39.339 -3.871 RESID 58 (E): N 120.363 120.363 118.922 1.441 RESID 58 (E): H 8.395 8.395 7.812 0.583 RESID 59 (R): N 122.663 122.663 124.135 -1.472 RESID 59 (R): H 8.325 8.325 8.419 -0.094 RESID 60 (V): N 123.499 123.499 120.185 3.314 RESID 60 (V): HA 4.104 4.104 4.463 -0.359 RESID 60 (V): CA 58.633 58.633 60.066 -1.433 RESID 60 (V): CB 29.469 29.469 34.648 -5.179 RESID 60 (V): H 8.178 8.178 8.293 -0.115 RESID 61 (E): N 125.053 125.053 120.441 4.612 RESID 61 (E): HA 4.227 4.227 4.582 -0.355 RESID 61 (E): CA 53.560 53.560 55.265 -1.705 RESID 61 (E): CB 27.328 27.328 31.672 -4.344 RESID 61 (E): H 8.409 8.409 8.363 0.046 RESID 62 (R): CB 30.083 30.083 32.444 -2.361 RESID 63 (Y): N 119.617 119.617 119.328 0.289 RESID 63 (Y): HA 5.614 5.614 5.836 -0.222 RESID 63 (Y): CA 53.400 53.400 54.625 -1.225 RESID 63 (Y): CB 39.590 39.590 40.661 -1.071 RESID 63 (Y): H 8.834 8.834 8.218 0.616 RESID 64 (S): N 111.147 111.147 115.155 -4.008 RESID 64 (S): H 8.671 8.671 8.240 0.431 RESID 65 (R): N 126.377 126.377 120.327 6.050 RESID 65 (R): HA 4.164 4.164 4.440 -0.276 RESID 65 (R): CA 56.006 56.006 56.871 -0.865 RESID 65 (R): CB 27.010 27.010 29.366 -2.356 RESID 65 (R): H 8.962 8.962 8.638 0.324 RESID 66 (K): N 120.363 120.363 119.856 0.507 RESID 66 (K): HA 5.252 5.252 5.459 -0.207 RESID 66 (K): CA 51.494 51.494 54.861 -3.367 RESID 66 (K): H 8.277 8.277 7.351 0.926 RESID 67 (V): N 127.169 127.169 118.713 8.456 RESID 67 (V): HA 4.381 4.381 4.882 -0.501 RESID 67 (V): CA 57.844 57.844 59.545 -1.701 RESID 67 (V): CB 32.834 32.834 35.007 -2.173 RESID 67 (V): H 9.393 9.393 8.377 1.016 RESID 68 (F): N 127.439 127.439 124.657 2.782 RESID 68 (F): CB 37.094 37.094 41.197 -4.103 RESID 68 (F): H 7.479 7.479 9.155 -1.676 RESID 69 (V): N 126.365 126.365 129.233 -2.868 RESID 69 (V): HA 5.053 5.053 4.557 0.496 RESID 69 (V): CA 56.056 56.056 59.040 -2.984 RESID 69 (V): CB 30.388 30.388 33.484 -3.096 RESID 69 (V): H 7.950 7.950 8.716 -0.766 RESID 70 (G): N 109.507 109.507 115.334 -5.827 RESID 70 (G): H 8.748 8.748 7.220 1.528 RESID 71 (G): N 110.130 110.130 108.249 1.881 RESID 71 (G): CA 42.756 42.756 45.672 -2.916 RESID 71 (G): H 7.877 7.877 8.592 -0.715 RESID 72 (L): HA 3.982 3.982 4.703 -0.721 RESID 72 (L): CA 50.088 50.088 52.464 -2.376 RESID 74 (P): HA 4.334 4.334 4.271 0.063 RESID 74 (P): CA 60.614 60.614 64.444 -3.830 RESID 75 (D): N 114.536 114.536 117.069 -2.533 RESID 75 (D): HA 3.994 3.994 4.548 -0.554 RESID 75 (D): CA 48.860 48.860 54.981 -6.121 RESID 75 (D): CB 35.751 35.751 41.800 -6.049 RESID 75 (D): H 8.300 8.300 7.917 0.383 RESID 76 (I): N 118.839 118.839 112.282 6.557 RESID 76 (I): CB 38.025 38.025 41.043 -3.018 RESID 76 (I): H 6.946 6.946 7.604 -0.658 RESID 77 (D): N 124.806 124.806 120.418 4.388 RESID 77 (D): HA 4.970 4.970 4.845 0.125 RESID 77 (D): CA 48.440 48.440 52.934 -4.494 RESID 77 (D): CB 39.635 39.635 43.603 -3.968 RESID 77 (D): H 8.119 8.119 8.262 -0.143 RESID 78 (E): N 117.942 117.942 119.641 -1.699 RESID 78 (E): HA 3.865 3.865 4.033 -0.168 RESID 78 (E): CA 57.450 57.450 59.842 -2.392 RESID 78 (E): CB 29.787 29.787 29.549 0.238 RESID 78 (E): H 8.607 8.607 8.934 -0.327 RESID 79 (D): N 122.190 122.190 119.096 3.094 RESID 79 (D): HA 4.441 4.441 4.410 0.031 RESID 79 (D): CA 54.640 54.640 56.800 -2.160 RESID 79 (D): CB 36.730 36.730 40.375 -3.645 RESID 79 (D): H 8.580 8.580 8.591 -0.011 RESID 80 (E): N 123.463 123.463 119.528 3.935 RESID 80 (E): HA 4.251 4.251 4.273 -0.022 RESID 80 (E): CA 55.610 55.610 57.588 -1.978 RESID 80 (E): CB 26.515 26.515 29.512 -2.997 RESID 80 (E): H 8.601 8.601 7.797 0.804 RESID 81 (I): N 122.290 122.290 120.754 1.536 RESID 81 (I): HA 3.592 3.592 3.913 -0.321 RESID 81 (I): CA 63.689 63.689 64.843 -1.154 RESID 81 (I): CB 35.100 35.100 38.160 -3.060 RESID 81 (I): H 8.857 8.857 7.890 0.967 RESID 82 (T): N 116.051 116.051 114.838 1.213 RESID 82 (T): HA 3.669 3.669 4.101 -0.432 RESID 82 (T): CA 65.000 65.000 66.005 -1.005 RESID 82 (T): CB 65.353 65.353 68.665 -3.312 RESID 82 (T): H 8.528 8.528 8.166 0.362 RESID 83 (A): N 121.471 121.471 121.183 0.288 RESID 83 (A): HA 4.019 4.019 4.514 -0.495 RESID 83 (A): CA 51.995 51.995 53.413 -1.418 RESID 83 (A): CB 15.133 15.133 18.887 -3.754 RESID 83 (A): H 8.349 8.349 7.373 0.976 RESID 84 (S): N 113.400 113.400 114.582 -1.182 RESID 84 (S): HA 4.223 4.223 4.196 0.027 RESID 84 (S): CA 58.724 58.724 60.588 -1.864 RESID 84 (S): CB 60.389 60.389 63.437 -3.048 RESID 84 (S): H 7.833 7.833 7.614 0.219 RESID 85 (F): N 114.599 114.599 116.639 -2.040 RESID 85 (F): HA 4.963 4.963 5.046 -0.083 RESID 85 (F): CA 55.880 55.880 57.375 -1.495 RESID 85 (F): CB 38.832 38.832 39.822 -0.990 RESID 85 (F): H 7.496 7.496 7.610 -0.114 RESID 86 (R): N 121.909 121.909 121.758 0.151 RESID 86 (R): CB 25.880 25.880 29.908 -4.028 RESID 86 (R): H 8.271 8.271 7.962 0.309 RESID 87 (R): N 117.880 117.880 118.119 -0.239 RESID 87 (R): HA 4.050 4.050 4.105 -0.055 RESID 87 (R): CA 54.220 54.220 58.003 -3.783 RESID 87 (R): CB 25.306 25.306 28.872 -3.566 RESID 87 (R): H 7.910 7.910 8.293 -0.383 RESID 88 (F): N 118.900 118.900 117.676 1.224 RESID 88 (F): HA 4.562 4.562 4.835 -0.273 RESID 88 (F): CA 55.800 55.800 57.782 -1.982 RESID 88 (F): CB 35.200 35.200 40.356 -5.156 RESID 88 (F): H 7.683 7.683 7.670 0.013 RESID 89 (G): N 110.827 110.827 106.167 4.660 RESID 89 (G): CA 41.556 41.556 44.645 -3.089 RESID 89 (G): H 7.753 7.753 7.647 0.106 RESID 90 (P): HA 4.343 4.343 4.661 -0.318 RESID 90 (P): CA 60.550 60.550 63.236 -2.686 RESID 90 (P): CB 29.152 29.152 32.632 -3.479 RESID 91 (L): N 121.283 121.283 115.936 5.347 RESID 91 (L): HA 5.067 5.067 4.801 0.266 RESID 91 (L): CA 52.156 52.156 53.409 -1.253 RESID 91 (L): CB 40.629 40.629 45.188 -4.559 RESID 91 (L): H 8.126 8.126 7.803 0.323 RESID 92 (I): N 116.247 116.247 117.077 -0.830 RESID 92 (I): HA 4.364 4.364 4.574 -0.210 RESID 92 (I): CA 56.826 56.826 58.897 -2.071 RESID 92 (I): CB 38.677 38.677 42.374 -3.697 RESID 92 (I): H 7.710 7.710 8.405 -0.695 RESID 93 (V): N 123.750 123.750 122.240 1.510 RESID 93 (V): CB 30.370 30.370 34.761 -4.391 RESID 93 (V): H 8.546 8.546 8.429 0.117 RESID 94 (D): N 125.735 125.735 127.285 -1.550 RESID 94 (D): CB 43.406 43.406 45.269 -1.863 RESID 94 (D): H 9.225 9.225 9.230 -0.005 RESID 95 (W): N 117.467 117.467 116.264 1.203 RESID 95 (W): H 7.707 7.707 7.784 -0.077 RESID 98 (K): N 123.557 123.557 122.364 1.193 RESID 98 (K): HA 3.705 3.705 4.011 -0.306 RESID 98 (K): CA 57.056 57.056 56.438 0.618 RESID 98 (K): H 7.822 7.822 7.459 0.363 RESID 99 (A): HA 4.117 4.117 4.459 -0.342 RESID 99 (A): CA 50.970 50.970 51.777 -0.807 RESID 99 (A): CB 15.188 15.188 20.656 -5.468 RESID 100 (E): N 116.700 116.700 119.380 -2.680 RESID 100 (E): HA 4.198 4.198 3.929 0.269 RESID 100 (E): CA 54.314 54.314 57.414 -3.100 RESID 100 (E): H 8.119 8.119 8.870 -0.751 RESID 104 (Y): N 122.500 122.500 120.357 2.143 RESID 104 (Y): H 8.486 8.486 8.841 -0.355 RESID 105 (F): N 118.022 118.022 114.626 3.396 RESID 105 (F): HA 5.030 5.030 4.862 0.168 RESID 105 (F): CA 50.300 50.300 55.507 -5.207 RESID 105 (F): CB 37.016 37.016 39.381 -2.365 RESID 105 (F): H 7.588 7.588 7.611 -0.023 RESID 108 (K): N 117.363 117.363 118.656 -1.293 RESID 108 (K): H 8.111 8.111 8.269 -0.158 RESID 110 (Y): N 115.171 115.171 116.302 -1.131 RESID 110 (Y): HA 5.311 5.311 5.496 -0.185 RESID 110 (Y): CA 51.644 51.644 54.886 -3.242 RESID 110 (Y): H 7.051 7.051 7.137 -0.086 RESID 111 (A): N 118.700 118.700 121.240 -2.540 RESID 111 (A): HA 4.326 4.326 4.123 0.203 RESID 111 (A): CA 47.220 47.220 51.270 -4.050 RESID 111 (A): CB 19.236 19.236 22.420 -3.184 RESID 111 (A): H 8.436 8.436 8.678 -0.242 RESID 112 (F): N 114.117 114.117 114.475 -0.358 RESID 112 (F): HA 5.427 5.427 5.490 -0.063 RESID 112 (F): CA 52.500 52.500 56.935 -4.435 RESID 112 (F): CB 38.500 38.500 42.890 -4.390 RESID 112 (F): H 9.209 9.209 8.221 0.988 RESID 113 (L): N 120.873 120.873 121.299 -0.426 RESID 113 (L): HA 4.370 4.370 5.361 -0.991 RESID 113 (L): CA 49.200 49.200 54.075 -4.875 RESID 113 (L): CB 38.310 38.310 44.754 -6.444 RESID 113 (L): H 9.245 9.245 9.087 0.158 RESID 114 (L): N 124.400 124.400 120.547 3.853 RESID 114 (L): CB 37.230 37.230 44.772 -7.542 RESID 114 (L): H 8.883 8.883 8.844 0.039 RESID 115 (F): N 124.600 124.600 119.564 5.036 RESID 115 (F): HA 5.162 5.162 5.067 0.095 RESID 115 (F): CA 56.500 56.500 57.233 -0.733 RESID 115 (F): CB 36.456 36.456 43.531 -7.074 RESID 115 (F): H 8.607 8.607 9.058 -0.451 RESID 116 (Q): N 121.736 121.736 119.201 2.535 RESID 116 (Q): HA 3.997 3.997 4.469 -0.472 RESID 116 (Q): CA 55.601 55.601 56.737 -1.136 RESID 116 (Q): CB 26.912 26.912 30.063 -3.151 RESID 116 (Q): H 8.183 8.183 9.053 -0.870 RESID 117 (D): N 117.409 117.409 118.700 -1.291 RESID 117 (D): HA 5.042 5.042 4.896 0.146 RESID 117 (D): CA 49.600 49.600 53.186 -3.586 RESID 117 (D): CB 41.779 41.779 43.356 -1.577 RESID 117 (D): H 8.982 8.982 8.149 0.833 RESID 118 (E): N 125.844 125.844 123.030 2.814 RESID 118 (E): HA 3.825 3.825 4.311 -0.486 RESID 118 (E): CA 57.140 57.140 58.047 -0.907 RESID 118 (E): H 9.323 9.323 8.890 0.433 RESID 119 (S): N 115.927 115.927 114.650 1.277 RESID 119 (S): CB 60.690 60.690 63.311 -2.621 RESID 119 (S): H 8.950 8.950 8.825 0.125 RESID 120 (S): N 119.663 119.663 117.843 1.820 RESID 120 (S): HA 4.149 4.149 4.517 -0.368 RESID 120 (S): CA 58.700 58.700 61.729 -3.029 RESID 120 (S): CB 60.644 60.644 63.456 -2.812 RESID 120 (S): H 7.714 7.714 8.140 -0.426 RESID 121 (V): N 120.000 120.000 117.105 2.895 RESID 121 (V): HA 4.155 4.155 3.412 0.743 RESID 121 (V): CA 58.606 58.606 65.031 -6.425 RESID 121 (V): CB 27.800 27.800 31.125 -3.325 RESID 121 (V): H 7.434 7.434 7.123 0.311 RESID 122 (Q): N 117.037 117.037 120.032 -2.995 RESID 122 (Q): HA 3.693 3.693 4.181 -0.488 RESID 122 (Q): CA 55.360 55.360 58.212 -2.852 RESID 122 (Q): CB 25.100 25.100 28.091 -2.991 RESID 122 (Q): H 7.202 7.202 7.840 -0.638 RESID 123 (A): N 120.136 120.136 121.497 -1.361 RESID 123 (A): HA 4.127 4.127 4.198 -0.071 RESID 123 (A): CA 51.920 51.920 54.702 -2.782 RESID 123 (A): CB 15.072 15.072 18.741 -3.669 RESID 123 (A): H 7.235 7.235 7.511 -0.276 RESID 124 (L): N 120.600 120.600 114.269 6.331 RESID 124 (L): HA 2.672 2.672 2.914 -0.242 RESID 124 (L): CA 54.105 54.105 56.851 -2.746 RESID 124 (L): CB 37.712 37.712 41.282 -3.570 RESID 124 (L): H 7.532 7.532 7.248 0.284 RESID 125 (I): N 120.369 120.369 116.564 3.805 RESID 125 (I): HA 3.446 3.446 3.994 -0.548 RESID 125 (I): CA 62.644 62.644 62.536 0.108 RESID 125 (I): CB 34.600 34.600 38.398 -3.798 RESID 125 (I): H 8.089 8.089 7.207 0.882 RESID 126 (D): N 118.733 118.733 120.211 -1.478 RESID 126 (D): HA 4.359 4.359 4.640 -0.281 RESID 126 (D): CA 53.444 53.444 54.869 -1.425 RESID 126 (D): CB 37.500 37.500 42.089 -4.589 RESID 126 (D): H 8.172 8.172 7.592 0.580 RESID 127 (A): N 120.815 120.815 122.805 -1.990 RESID 127 (A): HA 4.473 4.473 4.645 -0.172 RESID 127 (A): CA 49.200 49.200 51.784 -2.584 RESID 127 (A): CB 17.602 17.602 18.638 -1.036 RESID 127 (A): H 7.514 7.514 7.682 -0.168 RESID 128 (C): N 116.900 116.900 117.314 -0.414 RESID 128 (C): HA 4.559 4.559 4.810 -0.251 RESID 128 (C): CA 58.550 58.550 56.640 1.910 RESID 128 (C): CB 26.751 26.751 30.192 -3.441 RESID 128 (C): H 7.384 7.384 7.619 -0.235 RESID 129 (I): N 121.600 121.600 121.287 0.313 RESID 129 (I): HA 4.309 4.309 4.333 -0.024 RESID 129 (I): CA 57.200 57.200 60.790 -3.590 RESID 129 (I): CB 36.637 36.637 39.290 -2.653 RESID 129 (I): H 9.127 9.127 8.931 0.195 RESID 130 (E): N 127.148 127.148 123.080 4.068 RESID 130 (E): HA 5.464 5.464 5.087 0.377 RESID 130 (E): CA 51.462 51.462 55.136 -3.674 RESID 130 (E): CB 28.314 28.314 32.808 -4.494 RESID 130 (E): H 8.508 8.508 8.461 0.047 RESID 131 (E): N 127.311 127.311 121.909 5.402 RESID 131 (E): HA 4.571 4.571 4.694 -0.123 RESID 131 (E): CA 52.800 52.800 55.297 -2.497 RESID 131 (E): CB 29.552 29.552 30.854 -1.302 RESID 131 (E): H 9.245 9.245 8.653 0.592 RESID 132 (D): HA 4.324 4.324 4.388 -0.064 RESID 132 (D): CA 52.216 52.216 56.467 -4.251 RESID 132 (D): CB 36.975 36.975 40.685 -3.710 RESID 133 (G): N 104.248 104.248 103.421 0.827 RESID 133 (G): CA 42.443 42.443 45.269 -2.826 RESID 133 (G): H 8.909 8.909 8.678 0.231 RESID 134 (K): N 122.392 122.392 117.924 4.468 RESID 134 (K): HA 4.450 4.450 4.959 -0.509 RESID 134 (K): CA 51.844 51.844 54.672 -2.828 RESID 134 (K): H 7.931 7.931 7.700 0.231 RESID 135 (L): N 121.990 121.990 117.501 4.489 RESID 135 (L): HA 5.127 5.127 5.260 -0.133 RESID 135 (L): CA 50.294 50.294 52.624 -2.330 RESID 135 (L): CB 40.538 40.538 44.117 -3.579 RESID 135 (L): H 8.178 8.178 7.852 0.326 RESID 136 (Y): N 117.324 117.324 118.382 -1.058 RESID 136 (Y): HA 5.830 5.830 5.334 0.496 RESID 136 (Y): CA 53.600 53.600 57.547 -3.947 RESID 136 (Y): CB 40.320 40.320 43.215 -2.895 RESID 136 (Y): H 9.047 9.047 8.926 0.121 RESID 137 (L): N 122.045 122.045 120.498 1.547 RESID 137 (L): CB 43.737 43.737 46.480 -2.743 RESID 137 (L): H 8.794 8.794 9.373 -0.579 RESID 138 (C): N 121.348 121.348 119.283 2.065 RESID 138 (C): HA 5.147 5.147 4.640 0.507 RESID 138 (C): CA 56.522 56.522 57.330 -0.808 RESID 138 (C): CB 25.346 25.346 28.515 -3.169 RESID 138 (C): H 8.407 8.407 8.523 -0.116 RESID 139 (V): N 117.725 117.725 119.316 -1.591 RESID 139 (V): HA 4.510 4.510 4.532 -0.022 RESID 139 (V): CA 56.660 56.660 59.931 -3.271 RESID 139 (V): H 8.569 8.569 8.025 0.544 RESID 140 (S): N 115.876 115.876 116.565 -0.689 RESID 140 (S): HA 5.462 5.462 4.242 1.220 RESID 140 (S): CA 54.160 54.160 60.132 -5.972 RESID 140 (S): CB 63.074 63.074 63.028 0.046 RESID 140 (S): H 8.381 8.381 8.841 -0.460 RESID 141 (S): N 122.830 122.830 117.159 5.671 RESID 141 (S): H 9.421 9.421 8.540 0.881 RESID 142 (P): HA 4.274 4.274 4.410 -0.136 RESID 142 (P): CA 62.400 62.400 64.544 -2.144 RESID 143 (T): N 103.085 103.085 110.657 -7.572 RESID 143 (T): HA 4.402 4.402 4.266 0.136 RESID 143 (T): CA 58.600 58.600 64.289 -5.689 RESID 143 (T): CB 67.656 67.656 69.319 -1.663 RESID 143 (T): H 7.621 7.621 8.401 -0.780 RESID 144 (I): N 125.180 125.180 118.701 6.479 RESID 144 (I): HA 4.304 4.304 4.370 -0.066 RESID 144 (I): CA 57.040 57.040 60.080 -3.040 RESID 144 (I): CB 36.000 36.000 39.898 -3.898 RESID 144 (I): H 7.588 7.588 7.656 -0.068 RESID 145 (K): N 125.600 125.600 121.908 3.692 RESID 145 (K): HA 4.526 4.526 4.407 0.119 RESID 145 (K): CA 51.000 51.000 55.737 -4.737 RESID 145 (K): CB 29.939 29.939 34.382 -4.443 RESID 145 (K): H 8.381 8.381 8.174 0.207 RESID 146 (D): N 123.190 123.190 123.388 -0.198 RESID 146 (D): HA 3.844 3.844 4.233 -0.389 RESID 146 (D): CA 52.156 52.156 55.472 -3.316 RESID 146 (D): CB 36.184 36.184 40.129 -3.945 RESID 146 (D): H 8.848 8.848 8.606 0.242 RESID 147 (K): N 122.837 122.837 117.973 4.864 RESID 147 (K): H 8.767 8.767 7.716 1.051 RESID 148 (P): CB 28.212 28.212 32.942 -4.730 RESID 149 (V): N 124.051 124.051 112.173 11.878 RESID 149 (V): HA 5.130 5.130 4.732 0.398 RESID 149 (V): CA 56.522 56.522 59.720 -3.198 RESID 149 (V): CB 29.926 29.926 35.550 -5.624 RESID 149 (V): H 9.184 9.184 8.924 0.260 RESID 150 (Q): N 124.542 124.542 123.642 0.900 RESID 150 (Q): CB 26.000 26.000 31.203 -5.203 RESID 150 (Q): H 8.712 8.712 8.566 0.146 RESID 151 (I): N 128.463 128.463 122.925 5.538 RESID 151 (I): CB 34.800 34.800 41.020 -6.220 RESID 151 (I): H 8.605 8.605 8.048 0.557 RESID 152 (R): N 125.470 125.470 124.351 1.119 RESID 152 (R): HA 5.306 5.306 4.817 0.489 RESID 152 (R): CA 49.760 49.760 52.828 -3.068 RESID 152 (R): H 9.426 9.426 8.515 0.911 RESID 153 (P): HA 5.169 5.169 4.770 0.399 RESID 153 (P): CA 58.800 58.800 62.328 -3.528 RESID 153 (P): CB 30.312 30.312 32.458 -2.146 RESID 154 (W): N 124.495 124.495 121.773 2.722 RESID 154 (W): HA 5.136 5.136 4.711 0.425 RESID 154 (W): CA 53.100 53.100 56.911 -3.811 RESID 154 (W): H 10.817 10.817 8.161 2.656 RESID 155 (N): N 128.500 128.500 122.464 6.036 RESID 155 (N): HA 4.526 4.526 5.244 -0.718 RESID 155 (N): CA 49.280 49.280 51.967 -2.687 RESID 155 (N): CB 35.330 35.330 40.239 -4.910 RESID 155 (N): H 8.287 8.287 7.565 0.722 RESID 156 (L): N 124.100 124.100 121.223 2.877 RESID 156 (L): HA 4.241 4.241 4.968 -0.727 RESID 156 (L): CA 53.940 53.940 55.306 -1.366 RESID 156 (L): CB 38.056 38.056 40.605 -2.549 RESID 156 (L): H 8.416 8.416 8.391 0.025 RESID 157 (S): N 112.800 112.800 114.787 -1.987 RESID 157 (S): HA 4.323 4.323 4.566 -0.243 RESID 157 (S): CA 57.180 57.180 58.575 -1.395 RESID 157 (S): CB 59.800 59.800 63.163 -3.364 RESID 157 (S): H 8.655 8.655 8.283 0.372 RESID 158 (D): N 119.308 119.308 119.561 -0.253 RESID 158 (D): HA 4.976 4.976 5.034 -0.058 RESID 158 (D): CA 52.200 52.200 54.081 -1.881 RESID 158 (D): CB 37.330 37.330 42.153 -4.822 RESID 158 (D): H 7.825 7.825 7.767 0.058 RESID 159 (S): N 111.663 111.663 115.221 -3.558 RESID 159 (S): HA 4.532 4.532 4.421 0.111 RESID 159 (S): CA 57.400 57.400 61.831 -4.431 RESID 159 (S): CB 61.000 61.000 63.803 -2.803 RESID 159 (S): H 7.715 7.715 8.539 -0.824 RESID 160 (D): N 118.997 118.997 115.120 3.877 RESID 160 (D): HA 5.342 5.342 4.740 0.602 RESID 160 (D): CA 51.400 51.400 53.180 -1.780 RESID 160 (D): CB 43.560 43.560 44.443 -0.883 RESID 160 (D): H 7.428 7.428 7.589 -0.161 RESID 161 (F): N 120.784 120.784 118.246 2.538 RESID 161 (F): CB 38.388 38.388 43.213 -4.825 RESID 161 (F): H 8.805 8.805 8.633 0.172 RESID 162 (V): N 128.592 128.592 123.698 4.894 RESID 162 (V): HA 3.926 3.926 4.343 -0.417 RESID 162 (V): CA 58.800 58.800 60.007 -1.206 RESID 162 (V): CB 28.600 28.600 35.316 -6.716 RESID 162 (V): H 8.126 8.126 7.590 0.536 RESID 163 (M): N 127.730 127.730 125.289 2.441 RESID 163 (M): HA 3.923 3.923 4.535 -0.612 RESID 163 (M): CA 53.600 53.600 55.554 -1.954 RESID 163 (M): CB 31.680 31.680 33.898 -2.218 RESID 163 (M): H 7.323 7.323 8.428 -1.105 RESID 164 (D): N 116.137 116.137 119.615 -3.478 RESID 164 (D): CB 38.550 38.550 42.193 -3.643 RESID 164 (D): H 7.829 7.829 7.879 -0.050 RESID 166 (S): N 115.763 115.763 114.272 1.491 RESID 166 (S): HA 4.296 4.296 4.471 -0.175 RESID 166 (S): CA 56.444 56.444 58.388 -1.944 RESID 166 (S): H 8.412 8.412 8.436 -0.024 RESID 167 (Q): N 120.474 120.474 122.723 -2.249 RESID 167 (Q): CB 26.384 26.384 28.646 -2.262 RESID 167 (Q): H 7.057 7.057 8.368 -1.311 RESID 168 (P): HA 4.298 4.298 4.515 -0.217 RESID 168 (P): CA 58.851 58.851 62.577 -3.726 RESID 168 (P): CB 29.022 29.022 32.510 -3.488 RESID 169 (L): N 122.858 122.858 120.314 2.544 RESID 169 (L): HA 3.880 3.880 4.641 -0.761 RESID 169 (L): CA 51.825 51.825 54.083 -2.257 RESID 169 (L): CB 37.644 37.644 44.528 -6.884 RESID 169 (L): H 8.276 8.276 8.299 -0.023 RESID 170 (D): N 125.147 125.147 120.420 4.727 RESID 170 (D): HA 5.034 5.034 5.060 -0.026 RESID 170 (D): CA 46.658 46.658 52.295 -5.637 RESID 170 (D): CB 39.500 39.500 43.036 -3.536 RESID 170 (D): H 8.526 8.526 8.613 -0.087 RESID 171 (P): HA 4.185 4.185 4.413 -0.228 RESID 171 (P): CA 61.991 61.991 63.927 -1.936 RESID 172 (R): N 114.400 114.400 113.108 1.292 RESID 172 (R): HA 4.151 4.151 4.380 -0.229 RESID 172 (R): CA 54.264 54.264 55.595 -1.331 RESID 172 (R): CB 26.100 26.100 29.756 -3.656 RESID 172 (R): H 8.021 8.021 8.072 -0.050 RESID 173 (K): N 116.709 116.709 119.667 -2.958 RESID 173 (K): HA 3.399 3.399 3.685 -0.286 RESID 173 (K): CA 52.241 52.241 55.119 -2.878 RESID 173 (K): CB 30.412 30.412 33.662 -3.250 RESID 173 (K): H 7.503 7.503 7.453 0.050 RESID 174 (T): N 116.000 116.000 115.394 0.606 RESID 174 (T): HA 5.575 5.575 5.128 0.447 RESID 174 (T): CA 58.370 58.370 62.090 -3.720 RESID 174 (T): CB 66.440 66.440 71.458 -5.018 RESID 174 (T): H 7.021 7.021 7.085 -0.064 RESID 175 (I): N 118.745 118.745 124.968 -6.223 RESID 175 (I): HA 5.235 5.235 4.857 0.378 RESID 175 (I): CA 56.456 56.456 59.184 -2.728 RESID 175 (I): CB 36.360 36.360 41.835 -5.475 RESID 175 (I): H 9.553 9.553 9.238 0.315 RESID 176 (F): N 123.502 123.502 127.019 -3.517 RESID 176 (F): HA 5.018 5.018 5.175 -0.157 RESID 176 (F): CA 53.856 53.856 56.045 -2.189 RESID 176 (F): CB 38.872 38.872 43.284 -4.412 RESID 176 (F): H 9.532 9.532 9.192 0.340 RESID 177 (V): N 126.300 126.300 123.798 2.502 RESID 177 (V): CB 29.400 29.400 35.259 -5.859 RESID 177 (V): H 8.203 8.203 8.240 -0.037 RESID 178 (G): N 113.435 113.435 112.725 0.710 RESID 178 (G): CA 41.712 41.712 44.470 -2.758 RESID 178 (G): H 9.187 9.187 8.748 0.439 RESID 179 (G): N 110.967 110.967 106.922 4.045 RESID 179 (G): CA 42.900 42.900 45.384 -2.484 RESID 179 (G): H 8.183 8.183 8.482 -0.299 RESID 180 (V): N 119.877 119.877 116.859 3.018 RESID 180 (V): HA 3.369 3.369 4.288 -0.919 RESID 180 (V): CA 57.674 57.674 59.589 -1.915 RESID 180 (V): CB 29.469 29.469 30.610 -1.141 RESID 180 (V): H 6.851 6.851 7.711 -0.860 RESID 184 (L): N 120.827 120.827 117.101 3.726 RESID 184 (L): HA 3.971 3.971 4.588 -0.617 RESID 184 (L): CA 53.100 53.100 53.954 -0.854 RESID 184 (L): CB 39.912 39.912 42.052 -2.140 RESID 184 (L): H 7.551 7.551 7.799 -0.248 RESID 185 (R): N 123.737 123.737 118.187 5.550 RESID 185 (R): HA 4.535 4.535 4.110 0.425 RESID 185 (R): CA 52.600 52.600 56.420 -3.820 RESID 185 (R): H 8.489 8.489 7.576 0.913 RESID 186 (A): N 125.300 125.300 126.366 -1.066 RESID 186 (A): HA 3.637 3.637 4.174 -0.537 RESID 186 (A): CA 53.700 53.700 54.378 -0.678 RESID 186 (A): CB 14.628 14.628 18.773 -4.144 RESID 186 (A): H 8.729 8.729 8.059 0.670 RESID 187 (V): N 115.513 115.513 118.512 -2.999 RESID 187 (V): HA 3.045 3.045 2.797 0.248 RESID 187 (V): CA 60.352 60.352 66.429 -6.077 RESID 187 (V): CB 27.370 27.370 31.091 -3.721 RESID 187 (V): H 8.821 8.821 8.036 0.785 RESID 188 (E): N 120.347 120.347 118.051 2.296 RESID 188 (E): HA 3.681 3.681 4.180 -0.499 RESID 188 (E): CA 55.270 55.270 58.397 -3.127 RESID 188 (E): H 6.242 6.242 7.746 -1.504 RESID 189 (L): N 119.337 119.337 121.020 -1.683 RESID 189 (L): HA 3.778 3.778 4.100 -0.322 RESID 189 (L): CA 54.688 54.688 57.572 -2.884 RESID 189 (L): CB 37.744 37.744 41.779 -4.035 RESID 189 (L): H 7.636 7.636 7.713 -0.077 RESID 190 (A): N 118.085 118.085 121.016 -2.931 RESID 190 (A): HA 3.663 3.663 4.087 -0.424 RESID 190 (A): CA 52.445 52.445 54.794 -2.349 RESID 190 (A): CB 15.400 15.400 18.713 -3.313 RESID 190 (A): H 8.230 8.230 7.874 0.356 RESID 191 (M): N 115.808 115.808 117.462 -1.654 RESID 191 (M): HA 3.965 3.965 4.314 -0.349 RESID 191 (M): CA 55.656 55.656 57.691 -2.035 RESID 191 (M): CB 28.888 28.888 32.092 -3.204 RESID 191 (M): H 7.938 7.938 7.534 0.404 RESID 192 (I): N 120.537 120.537 119.772 0.765 RESID 192 (I): HA 3.637 3.637 3.719 -0.082 RESID 192 (I): CA 62.175 62.175 64.597 -2.422 RESID 192 (I): CB 35.991 35.991 37.818 -1.827 RESID 192 (I): H 8.304 8.304 7.566 0.738 RESID 193 (M): N 115.619 115.619 117.271 -1.652 RESID 193 (M): HA 4.426 4.426 4.511 -0.085 RESID 193 (M): CA 54.156 54.156 56.306 -2.150 RESID 193 (M): CB 28.556 28.556 31.484 -2.928 RESID 193 (M): H 7.742 7.742 7.587 0.155 RESID 194 (D): N 122.357 122.357 120.426 1.931 RESID 194 (D): HA 4.329 4.329 4.931 -0.602 RESID 194 (D): CA 55.200 55.200 55.995 -0.795 RESID 194 (D): CB 39.850 39.850 41.314 -1.464 RESID 194 (D): H 8.895 8.895 7.894 1.001 RESID 195 (R): N 118.759 118.759 118.452 0.307 RESID 195 (R): HA 4.030 4.030 4.311 -0.281 RESID 195 (R): CA 55.629 55.629 57.215 -1.586 RESID 195 (R): CB 26.909 26.909 30.308 -3.399 RESID 195 (R): H 7.901 7.901 7.542 0.359 RESID 196 (L): N 117.379 117.379 117.946 -0.567 RESID 196 (L): HA 3.876 3.876 4.220 -0.344 RESID 196 (L): CA 54.184 54.184 55.496 -1.312 RESID 196 (L): CB 39.517 39.517 43.036 -3.519 RESID 196 (L): H 7.296 7.296 7.674 -0.378 RESID 197 (Y): N 114.500 114.500 117.029 -2.529 RESID 197 (Y): HA 4.883 4.883 4.679 0.204 RESID 197 (Y): CA 54.949 54.949 57.117 -2.168 RESID 197 (Y): CB 39.000 39.000 38.936 0.064 RESID 197 (Y): H 8.043 8.043 7.650 0.393 RESID 198 (G): N 110.963 110.963 108.591 2.372 RESID 198 (G): CA 41.400 41.400 44.882 -3.482 RESID 198 (G): H 8.175 8.175 7.503 0.672 RESID 199 (G): N 99.575 99.575 109.349 -9.774 RESID 199 (G): CA 44.301 44.301 44.889 -0.588 RESID 199 (G): H 7.858 7.858 8.509 -0.651 RESID 200 (V): N 121.490 121.490 123.750 -2.260 RESID 200 (V): HA 3.786 3.786 4.102 -0.316 RESID 200 (V): CA 61.540 61.540 60.998 0.542 RESID 200 (V): H 8.190 8.190 8.070 0.120 RESID 201 (C): N 120.400 120.400 124.588 -4.188 RESID 201 (C): HA 5.031 5.031 4.533 0.498 RESID 201 (C): CA 53.600 53.600 57.933 -4.333 RESID 201 (C): CB 26.706 26.706 29.398 -2.692 RESID 201 (C): H 9.276 9.276 8.564 0.712 RESID 202 (Y): N 127.221 127.221 120.382 6.839 RESID 202 (Y): HA 5.293 5.293 4.633 0.660 RESID 202 (Y): CA 54.200 54.200 57.406 -3.206 RESID 202 (Y): CB 39.700 39.700 41.525 -1.825 RESID 202 (Y): H 7.854 7.854 7.560 0.294 RESID 203 (A): N 128.063 128.063 123.035 5.028 RESID 203 (A): CB 20.893 20.893 22.529 -1.636 RESID 203 (A): H 8.249 8.249 8.524 -0.275 RESID 204 (G): N 106.826 106.826 105.982 0.844 RESID 204 (G): CA 41.300 41.300 45.421 -4.121 RESID 204 (G): H 8.896 8.896 8.142 0.754 RESID 205 (I): N 121.973 121.973 119.433 2.540 RESID 205 (I): HA 3.636 3.636 4.224 -0.588 RESID 205 (I): CA 53.824 53.824 60.243 -6.420 RESID 205 (I): CB 36.219 36.219 39.332 -3.113 RESID 205 (I): H 8.983 8.983 8.571 0.412 RESID 206 (D): N 129.096 129.096 125.016 4.080 RESID 206 (D): CB 37.356 37.356 41.732 -4.376 RESID 206 (D): H 8.867 8.867 8.093 0.774 RESID 207 (T): N 112.733 112.733 115.756 -3.023 RESID 207 (T): CB 69.138 69.138 72.596 -3.458 RESID 207 (T): H 8.198 8.198 7.801 0.397 RESID 208 (D): N 122.752 122.752 120.460 2.292 RESID 208 (D): CB 38.600 38.600 44.686 -6.086 RESID 208 (D): H 8.705 8.705 8.586 0.119 RESID 209 (P): HA 4.385 4.385 4.433 -0.048 RESID 209 (P): CA 61.536 61.536 64.374 -2.838 RESID 210 (E): N 117.877 117.877 117.148 0.729 RESID 210 (E): HA 4.312 4.312 4.432 -0.120 RESID 210 (E): CA 55.400 55.400 56.780 -1.380 RESID 210 (E): CB 27.400 27.400 30.651 -3.251 RESID 210 (E): H 7.912 7.912 8.589 -0.677 RESID 211 (L): N 118.725 118.725 121.062 -2.337 RESID 211 (L): HA 4.475 4.475 4.197 0.278 RESID 211 (L): CA 51.300 51.300 54.695 -3.395 RESID 211 (L): H 9.869 9.869 8.812 1.057 RESID 212 (K): N 120.489 120.489 115.083 5.406 RESID 212 (K): HA 4.166 4.166 4.022 0.144 RESID 212 (K): CA 53.370 53.370 57.353 -3.983 RESID 212 (K): H 8.177 8.177 7.896 0.281 RESID 213 (Y): N 119.084 119.084 112.728 6.356 RESID 213 (Y): H 7.624 7.624 7.742 -0.118 RESID 214 (P): HA 4.526 4.526 4.676 -0.150 RESID 214 (P): CA 60.514 60.514 61.761 -1.248 RESID 215 (K): N 119.227 119.227 119.478 -0.251 RESID 215 (K): HA 4.380 4.380 3.832 0.548 RESID 215 (K): CA 52.600 52.600 55.236 -2.636 RESID 215 (K): CB 30.856 30.856 32.762 -1.906 RESID 215 (K): H 8.486 8.486 8.548 -0.062 RESID 216 (G): N 108.763 108.763 108.171 0.592 RESID 216 (G): CA 42.800 42.800 44.670 -1.870 RESID 216 (G): H 8.239 8.239 7.407 0.832 RESID 217 (A): N 121.000 121.000 122.868 -1.868 RESID 217 (A): HA 4.959 4.959 3.809 1.150 RESID 217 (A): CA 47.923 47.923 53.353 -5.430 RESID 217 (A): CB 20.406 20.406 19.266 1.140 RESID 217 (A): H 7.579 7.579 8.231 -0.652 RESID 218 (G): N 106.354 106.354 104.807 1.547 RESID 218 (G): CA 42.433 42.433 44.381 -1.948 RESID 218 (G): H 8.564 8.564 7.806 0.758 RESID 219 (R): N 118.822 118.822 117.131 1.691 RESID 219 (R): HA 5.571 5.571 5.210 0.361 RESID 219 (R): CA 51.556 51.556 54.496 -2.940 RESID 219 (R): CB 32.156 32.156 34.164 -2.008 RESID 219 (R): H 9.130 9.130 8.707 0.423 RESID 220 (V): N 118.600 118.600 119.811 -1.211 RESID 220 (V): CB 31.980 31.980 36.896 -4.916 RESID 220 (V): H 8.255 8.255 8.587 -0.332 RESID 221 (A): N 129.942 129.942 124.608 5.334 RESID 221 (A): HA 5.255 5.255 5.304 -0.049 RESID 221 (A): CA 47.541 47.541 49.738 -2.197 RESID 221 (A): CB 19.670 19.670 22.450 -2.780 RESID 221 (A): H 9.174 9.174 8.865 0.309 RESID 222 (F): N 120.412 120.412 119.582 0.830 RESID 222 (F): HA 5.576 5.576 4.892 0.684 RESID 222 (F): CA 53.756 53.756 57.049 -3.293 RESID 222 (F): CB 40.012 40.012 42.934 -2.922 RESID 222 (F): H 8.593 8.593 8.377 0.216 RESID 223 (S): N 113.626 113.626 116.141 -2.515 RESID 223 (S): HA 4.571 4.571 4.540 0.031 RESID 223 (S): CA 54.656 54.656 58.630 -3.974 RESID 223 (S): CB 61.500 61.500 64.101 -2.601 RESID 223 (S): H 10.174 10.174 8.982 1.192 RESID 224 (N): N 116.627 116.627 119.845 -3.218 RESID 224 (N): HA 5.065 5.065 5.031 0.034 RESID 224 (N): CA 49.080 49.080 52.808 -3.728 RESID 224 (N): CB 39.400 39.400 42.218 -2.817 RESID 224 (N): H 7.408 7.408 7.816 -0.408 RESID 226 (Q): N 119.285 119.285 121.423 -2.138 RESID 226 (Q): HA 3.963 3.963 4.260 -0.297 RESID 226 (Q): CA 56.956 56.956 58.401 -1.445 RESID 226 (Q): CB 24.619 24.619 27.833 -3.214 RESID 226 (Q): H 8.333 8.333 8.646 -0.313 RESID 227 (S): N 119.603 119.603 114.096 5.507 RESID 227 (S): HA 3.980 3.980 4.164 -0.184 RESID 227 (S): CA 59.900 59.900 60.457 -0.557 RESID 227 (S): H 8.552 8.552 8.254 0.298 RESID 228 (Y): N 119.238 119.238 123.798 -4.560 RESID 228 (Y): HA 3.092 3.092 3.447 -0.355 RESID 228 (Y): CA 57.647 57.647 60.614 -2.967 RESID 228 (Y): CB 35.000 35.000 38.649 -3.649 RESID 228 (Y): H 6.406 6.406 7.371 -0.965 RESID 229 (I): N 117.976 117.976 115.221 2.755 RESID 229 (I): HA 3.305 3.305 3.420 -0.115 RESID 229 (I): CA 59.555 59.555 61.830 -2.275 RESID 229 (I): CB 33.770 33.770 36.911 -3.141 RESID 229 (I): H 8.335 8.335 7.318 1.017 RESID 230 (A): N 125.103 125.103 120.622 4.481 RESID 230 (A): HA 3.843 3.843 4.155 -0.312 RESID 230 (A): CA 51.974 51.974 53.871 -1.897 RESID 230 (A): CB 14.870 14.870 18.119 -3.249 RESID 230 (A): H 7.846 7.846 7.307 0.539 RESID 231 (A): N 121.300 121.300 120.863 0.437 RESID 231 (A): HA 2.892 2.892 3.097 -0.205 RESID 231 (A): CA 51.377 51.377 53.397 -2.019 RESID 231 (A): CB 15.256 15.256 19.071 -3.815 RESID 231 (A): H 7.089 7.089 7.009 0.080 RESID 232 (I): N 110.635 110.635 111.074 -0.439 RESID 232 (I): HA 3.606 3.606 4.256 -0.650 RESID 232 (I): CA 59.771 59.771 60.063 -0.292 RESID 232 (I): CB 34.000 34.000 37.112 -3.112 RESID 232 (I): H 7.622 7.622 7.075 0.547 RESID 233 (S): N 116.296 116.296 116.359 -0.063 RESID 233 (S): HA 4.114 4.114 4.235 -0.121 RESID 233 (S): CA 57.670 57.670 59.133 -1.464 RESID 233 (S): CB 59.844 59.844 63.760 -3.916 RESID 233 (S): H 7.870 7.870 7.597 0.273 RESID 234 (A): N 124.630 124.630 121.939 2.691 RESID 234 (A): HA 4.325 4.325 4.471 -0.146 RESID 234 (A): CA 50.156 50.156 51.621 -1.465 RESID 234 (A): CB 15.990 15.990 20.539 -4.549 RESID 234 (A): H 7.149 7.149 7.128 0.021 RESID 235 (R): N 114.759 114.759 120.076 -5.317 RESID 235 (R): HA 3.765 3.765 3.972 -0.207 RESID 235 (R): CA 57.750 57.750 57.955 -0.205 RESID 235 (R): CB 26.700 26.700 30.744 -4.044 RESID 235 (R): H 7.422 7.422 8.505 -1.083 RESID 236 (F): N 117.014 117.014 115.781 1.233 RESID 236 (F): HA 5.663 5.663 5.576 0.087 RESID 236 (F): CA 52.925 52.925 56.433 -3.508 RESID 236 (F): CB 38.604 38.604 40.854 -2.250 RESID 236 (F): H 8.421 8.421 7.680 0.741 RESID 237 (V): N 120.780 120.780 120.571 0.209 RESID 237 (V): HA 4.319 4.319 4.698 -0.379 RESID 237 (V): CA 57.200 57.200 59.777 -2.577 RESID 237 (V): CB 32.790 32.790 34.306 -1.516 RESID 237 (V): H 8.742 8.742 8.143 0.599 RESID 238 (Q): N 126.744 126.744 120.414 6.330 RESID 238 (Q): HA 4.413 4.413 4.851 -0.438 RESID 238 (Q): CA 51.800 51.800 55.633 -3.833 RESID 238 (Q): CB 24.970 24.970 30.090 -5.120 RESID 238 (Q): H 8.605 8.605 8.628 -0.023 RESID 239 (L): N 128.655 128.655 125.679 2.976 RESID 239 (L): HA 4.278 4.278 4.632 -0.354 RESID 239 (L): CA 51.400 51.400 54.782 -3.382 RESID 239 (L): CB 38.950 38.950 43.333 -4.383 RESID 239 (L): H 9.109 9.109 8.241 0.868 RESID 240 (Q): N 123.073 123.073 121.667 1.406 RESID 240 (Q): HA 5.158 5.158 4.588 0.570 RESID 240 (Q): CA 51.336 51.336 54.642 -3.307 RESID 240 (Q): CB 27.440 27.440 32.727 -5.287 RESID 240 (Q): H 7.914 7.914 8.308 -0.394 RESID 241 (H): N 124.563 124.563 117.932 6.631 RESID 241 (H): HA 4.474 4.474 4.784 -0.310 RESID 241 (H): CA 53.544 53.544 56.174 -2.630 RESID 241 (H): CB 29.380 29.380 30.868 -1.488 RESID 241 (H): H 8.410 8.410 8.611 -0.201 RESID 243 (E): HA 4.184 4.184 4.265 -0.081 RESID 243 (E): CA 53.556 53.556 56.420 -2.864 RESID 244 (I): N 122.000 122.000 120.443 1.557 RESID 244 (I): CB 34.812 34.812 38.867 -4.055 RESID 244 (I): H 8.175 8.175 7.505 0.670 RESID 245 (D): N 128.457 128.457 119.672 8.785 RESID 245 (D): HA 5.239 5.239 4.661 0.578 RESID 245 (D): CA 50.399 50.399 53.307 -2.908 RESID 245 (D): CB 38.200 38.200 40.455 -2.255 RESID 245 (D): H 8.367 8.367 8.496 -0.129 RESID 246 (K): N 124.528 124.528 121.025 3.503 RESID 246 (K): HA 4.604 4.604 4.253 0.351 RESID 246 (K): CA 51.500 51.500 57.637 -6.137 RESID 246 (K): CB 33.700 33.700 33.197 0.503 RESID 246 (K): H 8.604 8.604 7.595 1.009 RESID 247 (R): N 127.781 127.781 119.462 8.319 RESID 247 (R): HA 4.817 4.817 5.543 -0.726 RESID 247 (R): CA 53.000 53.000 55.078 -2.078 RESID 247 (R): CB 28.125 28.125 33.661 -5.536 RESID 247 (R): H 8.563 8.563 8.408 0.155 RESID 248 (V): N 121.150 121.150 117.678 3.472 RESID 248 (V): HA 4.909 4.909 4.442 0.467 RESID 248 (V): CA 56.105 56.105 61.067 -4.962 RESID 248 (V): CB 30.376 30.376 36.729 -6.353 RESID 248 (V): H 9.122 9.122 8.208 0.914 RESID 249 (E): N 121.810 121.810 124.467 -2.657 RESID 249 (E): HA 5.024 5.024 4.854 0.170 RESID 249 (E): CA 51.188 51.188 54.381 -3.193 RESID 249 (E): CB 29.344 29.344 31.818 -2.474 RESID 249 (E): H 8.178 8.178 8.382 -0.204 RESID 250 (V): N 124.485 124.485 121.139 3.346 RESID 250 (V): HA 5.101 5.101 5.286 -0.185 RESID 250 (V): CA 57.286 57.286 59.168 -1.882 RESID 250 (V): CB 30.926 30.926 35.692 -4.766 RESID 250 (V): H 9.034 9.034 8.413 0.621 RESID 251 (K): N 123.500 123.500 118.618 4.882 RESID 251 (K): HA 4.954 4.954 4.822 0.132 RESID 251 (K): CA 50.134 50.134 53.455 -3.321 RESID 251 (K): CB 31.500 31.500 32.441 -0.940 RESID 251 (K): H 8.909 8.909 8.609 0.300 RESID 252 (P): HA 4.559 4.559 4.623 -0.064 RESID 252 (P): CA 61.000 61.000 63.452 -2.452 RESID 252 (P): CB 29.156 29.156 31.944 -2.788 RESID 253 (Y): N 124.363 124.363 126.335 -1.972 RESID 253 (Y): HA 4.433 4.433 4.536 -0.103 RESID 253 (Y): CA 56.244 56.244 58.919 -2.675 RESID 253 (Y): CB 37.156 37.156 40.078 -2.921 RESID 253 (Y): H 8.558 8.558 8.558 -0.000 RESID 254 (V): HA 3.956 3.956 4.179 -0.223 RESID 254 (V): CA 58.105 58.105 60.961 -2.856 RESID 254 (V): CB 29.956 29.956 34.485 -4.529 N HA C CA CB H RESID 58 (E): 1.441 ----- ----- ----- ----- 0.583 RESID 59 (R): -1.472 ----- ----- ----- ----- -0.094 RESID 60 (V): 3.314 -0.359 ----- -1.433 -5.179 -0.115 RESID 61 (E): 4.612 -0.355 ----- -1.705 -4.344 0.046 RESID 62 (R): ----- ----- ----- ----- -2.361 ----- RESID 63 (Y): 0.289 -0.222 ----- -1.225 -1.071 0.616 RESID 64 (S): -4.008 ----- ----- ----- ----- 0.431 RESID 65 (R): 6.050 -0.276 ----- -0.865 -2.356 0.324 RESID 66 (K): 0.507 -0.207 ----- -3.367 ----- 0.926 RESID 67 (V): 8.456 -0.501 ----- -1.701 -2.173 1.016 RESID 68 (F): 2.782 ----- ----- ----- -4.103 -1.676 RESID 69 (V): -2.868 0.496 ----- -2.984 -3.096 -0.766 RESID 70 (G): -5.827 ----- ----- ----- ----- 1.528 RESID 71 (G): 1.881 ----- ----- -2.916 ----- -0.715 RESID 72 (L): ----- -0.721 ----- -2.376 ----- ----- RESID 74 (P): ----- 0.063 ----- -3.830 ----- ----- RESID 75 (D): -2.533 -0.554 ----- -6.121 -6.049 0.383 RESID 76 (I): 6.557 ----- ----- ----- -3.018 -0.658 RESID 77 (D): 4.388 0.125 ----- -4.494 -3.968 -0.143 RESID 78 (E): -1.699 -0.168 ----- -2.392 0.238 -0.327 RESID 79 (D): 3.094 0.031 ----- -2.160 -3.645 -0.011 RESID 80 (E): 3.935 -0.022 ----- -1.978 -2.997 0.804 RESID 81 (I): 1.536 -0.321 ----- -1.154 -3.060 0.967 RESID 82 (T): 1.213 -0.432 ----- -1.005 -3.312 0.362 RESID 83 (A): 0.288 -0.495 ----- -1.418 -3.754 0.976 RESID 84 (S): -1.182 0.027 ----- -1.864 -3.048 0.219 RESID 85 (F): -2.040 -0.083 ----- -1.495 -0.990 -0.114 RESID 86 (R): 0.151 ----- ----- ----- -4.028 0.309 RESID 87 (R): -0.239 -0.055 ----- -3.783 -3.566 -0.383 RESID 88 (F): 1.224 -0.273 ----- -1.982 -5.156 0.013 RESID 89 (G): 4.660 ----- ----- -3.089 ----- 0.106 RESID 90 (P): ----- -0.318 ----- -2.686 -3.479 ----- RESID 91 (L): 5.347 0.266 ----- -1.253 -4.559 0.323 RESID 92 (I): -0.830 -0.210 ----- -2.071 -3.697 -0.695 RESID 93 (V): 1.510 ----- ----- ----- -4.391 0.117 RESID 94 (D): -1.550 ----- ----- ----- -1.863 -0.005 RESID 95 (W): 1.203 ----- ----- ----- ----- -0.077 RESID 98 (K): 1.193 -0.306 ----- 0.618 ----- 0.363 RESID 99 (A): ----- -0.342 ----- -0.807 -5.468 ----- RESID 100 (E): -2.680 0.269 ----- -3.100 ----- -0.751 RESID 104 (Y): 2.143 ----- ----- ----- ----- -0.355 RESID 105 (F): 3.396 0.168 ----- -5.207 -2.365 -0.023 RESID 108 (K): -1.293 ----- ----- ----- ----- -0.158 RESID 110 (Y): -1.131 -0.185 ----- -3.242 ----- -0.086 RESID 111 (A): -2.540 0.203 ----- -4.050 -3.184 -0.242 RESID 112 (F): -0.358 -0.063 ----- -4.435 -4.390 0.988 RESID 113 (L): -0.426 -0.991 ----- -4.875 -6.444 0.158 RESID 114 (L): 3.853 ----- ----- ----- -7.542 0.039 RESID 115 (F): 5.036 0.095 ----- -0.733 -7.074 -0.451 RESID 116 (Q): 2.535 -0.472 ----- -1.136 -3.151 -0.870 RESID 117 (D): -1.291 0.146 ----- -3.586 -1.577 0.833 RESID 118 (E): 2.814 -0.486 ----- -0.907 ----- 0.433 RESID 119 (S): 1.277 ----- ----- ----- -2.621 0.125 RESID 120 (S): 1.820 -0.368 ----- -3.029 -2.812 -0.426 RESID 121 (V): 2.895 0.743 ----- -6.425 -3.325 0.311 RESID 122 (Q): -2.995 -0.488 ----- -2.852 -2.991 -0.638 RESID 123 (A): -1.361 -0.071 ----- -2.782 -3.669 -0.276 RESID 124 (L): 6.331 -0.242 ----- -2.746 -3.570 0.284 RESID 125 (I): 3.805 -0.548 ----- 0.108 -3.798 0.882 RESID 126 (D): -1.478 -0.281 ----- -1.425 -4.589 0.580 RESID 127 (A): -1.990 -0.172 ----- -2.584 -1.036 -0.168 RESID 128 (C): -0.414 -0.251 ----- 1.910 -3.441 -0.235 RESID 129 (I): 0.313 -0.024 ----- -3.590 -2.653 0.195 RESID 130 (E): 4.068 0.377 ----- -3.674 -4.494 0.047 RESID 131 (E): 5.402 -0.123 ----- -2.497 -1.302 0.592 RESID 132 (D): ----- -0.064 ----- -4.251 -3.710 ----- RESID 133 (G): 0.827 ----- ----- -2.826 ----- 0.231 RESID 134 (K): 4.468 -0.509 ----- -2.828 ----- 0.231 RESID 135 (L): 4.489 -0.133 ----- -2.330 -3.579 0.326 RESID 136 (Y): -1.058 0.496 ----- -3.947 -2.895 0.121 RESID 137 (L): 1.547 ----- ----- ----- -2.743 -0.579 RESID 138 (C): 2.065 0.507 ----- -0.808 -3.169 -0.116 RESID 139 (V): -1.591 -0.022 ----- -3.271 ----- 0.544 RESID 140 (S): -0.689 1.220 ----- -5.972 0.046 -0.460 RESID 141 (S): 5.671 ----- ----- ----- ----- 0.881 RESID 142 (P): ----- -0.136 ----- -2.144 ----- ----- RESID 143 (T): -7.572 0.136 ----- -5.689 -1.663 -0.780 RESID 144 (I): 6.479 -0.066 ----- -3.040 -3.898 -0.068 RESID 145 (K): 3.692 0.119 ----- -4.737 -4.443 0.207 RESID 146 (D): -0.198 -0.389 ----- -3.316 -3.945 0.242 RESID 147 (K): 4.864 ----- ----- ----- ----- 1.051 RESID 148 (P): ----- ----- ----- ----- -4.730 ----- RESID 149 (V): 11.878 0.398 ----- -3.198 -5.624 0.260 RESID 150 (Q): 0.900 ----- ----- ----- -5.203 0.146 RESID 151 (I): 5.538 ----- ----- ----- -6.220 0.557 RESID 152 (R): 1.119 0.489 ----- -3.068 ----- 0.911 RESID 153 (P): ----- 0.399 ----- -3.528 -2.146 ----- RESID 154 (W): 2.722 0.425 ----- -3.811 ----- 2.656 RESID 155 (N): 6.036 -0.718 ----- -2.687 -4.910 0.722 RESID 156 (L): 2.877 -0.727 ----- -1.366 -2.549 0.025 RESID 157 (S): -1.987 -0.243 ----- -1.395 -3.364 0.372 RESID 158 (D): -0.253 -0.058 ----- -1.881 -4.822 0.058 RESID 159 (S): -3.558 0.111 ----- -4.431 -2.803 -0.824 RESID 160 (D): 3.877 0.602 ----- -1.780 -0.883 -0.161 RESID 161 (F): 2.538 ----- ----- ----- -4.825 0.172 RESID 162 (V): 4.894 -0.417 ----- -1.206 -6.716 0.536 RESID 163 (M): 2.441 -0.612 ----- -1.954 -2.218 -1.105 RESID 164 (D): -3.478 ----- ----- ----- -3.643 -0.050 RESID 166 (S): 1.491 -0.175 ----- -1.944 ----- -0.024 RESID 167 (Q): -2.249 ----- ----- ----- -2.262 -1.311 RESID 168 (P): ----- -0.217 ----- -3.726 -3.488 ----- RESID 169 (L): 2.544 -0.761 ----- -2.257 -6.884 -0.023 RESID 170 (D): 4.727 -0.026 ----- -5.637 -3.536 -0.087 RESID 171 (P): ----- -0.228 ----- -1.936 ----- ----- RESID 172 (R): 1.292 -0.229 ----- -1.331 -3.656 -0.050 RESID 173 (K): -2.958 -0.286 ----- -2.878 -3.250 0.050 RESID 174 (T): 0.606 0.447 ----- -3.720 -5.018 -0.064 RESID 175 (I): -6.223 0.378 ----- -2.728 -5.475 0.315 RESID 176 (F): -3.517 -0.157 ----- -2.189 -4.412 0.340 RESID 177 (V): 2.502 ----- ----- ----- -5.859 -0.037 RESID 178 (G): 0.710 ----- ----- -2.758 ----- 0.439 RESID 179 (G): 4.045 ----- ----- -2.484 ----- -0.299 RESID 180 (V): 3.018 -0.919 ----- -1.915 -1.141 -0.860 RESID 184 (L): 3.726 -0.617 ----- -0.854 -2.140 -0.248 RESID 185 (R): 5.550 0.425 ----- -3.820 ----- 0.913 RESID 186 (A): -1.066 -0.537 ----- -0.678 -4.144 0.670 RESID 187 (V): -2.999 0.248 ----- -6.077 -3.721 0.785 RESID 188 (E): 2.296 -0.499 ----- -3.127 ----- -1.504 RESID 189 (L): -1.683 -0.322 ----- -2.884 -4.035 -0.077 RESID 190 (A): -2.931 -0.424 ----- -2.349 -3.313 0.356 RESID 191 (M): -1.654 -0.349 ----- -2.035 -3.204 0.404 RESID 192 (I): 0.765 -0.082 ----- -2.422 -1.827 0.738 RESID 193 (M): -1.652 -0.085 ----- -2.150 -2.928 0.155 RESID 194 (D): 1.931 -0.602 ----- -0.795 -1.464 1.001 RESID 195 (R): 0.307 -0.281 ----- -1.586 -3.399 0.359 RESID 196 (L): -0.567 -0.344 ----- -1.312 -3.519 -0.378 RESID 197 (Y): -2.529 0.204 ----- -2.168 0.064 0.393 RESID 198 (G): 2.372 ----- ----- -3.482 ----- 0.672 RESID 199 (G): -9.774 ----- ----- -0.588 ----- -0.651 RESID 200 (V): -2.260 -0.316 ----- 0.542 ----- 0.120 RESID 201 (C): -4.188 0.498 ----- -4.333 -2.692 0.712 RESID 202 (Y): 6.839 0.660 ----- -3.206 -1.825 0.294 RESID 203 (A): 5.028 ----- ----- ----- -1.636 -0.275 RESID 204 (G): 0.844 ----- ----- -4.121 ----- 0.754 RESID 205 (I): 2.540 -0.588 ----- -6.420 -3.113 0.412 RESID 206 (D): 4.080 ----- ----- ----- -4.376 0.774 RESID 207 (T): -3.023 ----- ----- ----- -3.458 0.397 RESID 208 (D): 2.292 ----- ----- ----- -6.086 0.119 RESID 209 (P): ----- -0.048 ----- -2.838 ----- ----- RESID 210 (E): 0.729 -0.120 ----- -1.380 -3.251 -0.677 RESID 211 (L): -2.337 0.278 ----- -3.395 ----- 1.057 RESID 212 (K): 5.406 0.144 ----- -3.983 ----- 0.281 RESID 213 (Y): 6.356 ----- ----- ----- ----- -0.118 RESID 214 (P): ----- -0.150 ----- -1.248 ----- ----- RESID 215 (K): -0.251 0.548 ----- -2.636 -1.906 -0.062 RESID 216 (G): 0.592 ----- ----- -1.870 ----- 0.832 RESID 217 (A): -1.868 1.150 ----- -5.430 1.140 -0.652 RESID 218 (G): 1.547 ----- ----- -1.948 ----- 0.758 RESID 219 (R): 1.691 0.361 ----- -2.940 -2.008 0.423 RESID 220 (V): -1.211 ----- ----- ----- -4.916 -0.332 RESID 221 (A): 5.334 -0.049 ----- -2.197 -2.780 0.309 RESID 222 (F): 0.830 0.684 ----- -3.293 -2.922 0.216 RESID 223 (S): -2.515 0.031 ----- -3.974 -2.601 1.192 RESID 224 (N): -3.218 0.034 ----- -3.728 -2.817 -0.408 RESID 226 (Q): -2.138 -0.297 ----- -1.445 -3.214 -0.313 RESID 227 (S): 5.507 -0.184 ----- -0.557 ----- 0.298 RESID 228 (Y): -4.560 -0.355 ----- -2.967 -3.649 -0.965 RESID 229 (I): 2.755 -0.115 ----- -2.275 -3.141 1.017 RESID 230 (A): 4.481 -0.312 ----- -1.897 -3.249 0.539 RESID 231 (A): 0.437 -0.205 ----- -2.019 -3.815 0.080 RESID 232 (I): -0.439 -0.650 ----- -0.292 -3.112 0.547 RESID 233 (S): -0.063 -0.121 ----- -1.464 -3.916 0.273 RESID 234 (A): 2.691 -0.146 ----- -1.465 -4.549 0.021 RESID 235 (R): -5.317 -0.207 ----- -0.205 -4.044 -1.083 RESID 236 (F): 1.233 0.087 ----- -3.508 -2.250 0.741 RESID 237 (V): 0.209 -0.379 ----- -2.577 -1.516 0.599 RESID 238 (Q): 6.330 -0.438 ----- -3.833 -5.120 -0.023 RESID 239 (L): 2.976 -0.354 ----- -3.382 -4.383 0.868 RESID 240 (Q): 1.406 0.570 ----- -3.307 -5.287 -0.394 RESID 241 (H): 6.631 -0.310 ----- -2.630 -1.488 -0.201 RESID 243 (E): ----- -0.081 ----- -2.864 ----- ----- RESID 244 (I): 1.557 ----- ----- ----- -4.055 0.670 RESID 245 (D): 8.785 0.578 ----- -2.908 -2.255 -0.129 RESID 246 (K): 3.503 0.351 ----- -6.137 0.503 1.009 RESID 247 (R): 8.319 -0.726 ----- -2.078 -5.536 0.155 RESID 248 (V): 3.472 0.467 ----- -4.962 -6.353 0.914 RESID 249 (E): -2.657 0.170 ----- -3.193 -2.474 -0.204 RESID 250 (V): 3.346 -0.185 ----- -1.882 -4.766 0.621 RESID 251 (K): 4.882 0.132 ----- -3.321 -0.940 0.300 RESID 252 (P): ----- -0.064 ----- -2.452 -2.788 ----- RESID 253 (Y): -1.972 -0.103 ----- -2.675 -2.921 -0.000 RESID 254 (V): ----- -0.223 ----- -2.856 -4.529 ----- DATA CS_STAT_INFO N RMS: 3.596 ppm Count: 166 Average Difference: -1.207 +/- 3.398 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 160 Average Difference: 0.075 +/- 0.401 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: 3.017 ppm Count: 150 Average Difference: 2.648 +/- 1.450 ppm DATA CS_STAT_INFO CB RMS: 3.745 ppm Count: 140 Average Difference: 3.413 +/- 1.548 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 166 Average Difference: -0.150 +/- 0.590 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.468 35.468 39.163 -3.695 RESID 58 (E): N 120.363 120.363 118.780 1.583 RESID 58 (E): H 8.395 8.395 7.944 0.451 RESID 59 (R): N 122.663 122.663 121.943 0.720 RESID 59 (R): H 8.325 8.325 8.549 -0.224 RESID 60 (V): N 123.499 123.499 111.864 11.635 RESID 60 (V): HA 4.104 4.104 4.465 -0.361 RESID 60 (V): CA 58.633 58.633 61.075 -2.442 RESID 60 (V): CB 29.469 29.469 35.148 -5.679 RESID 60 (V): H 8.178 8.178 7.639 0.539 RESID 61 (E): N 125.053 125.053 123.755 1.298 RESID 61 (E): HA 4.227 4.227 4.342 -0.115 RESID 61 (E): CA 53.560 53.560 55.568 -2.008 RESID 61 (E): CB 27.328 27.328 29.135 -1.807 RESID 61 (E): H 8.409 8.409 8.810 -0.401 RESID 62 (R): CB 30.083 30.083 26.994 3.088 RESID 63 (Y): N 119.617 119.617 117.643 1.974 RESID 63 (Y): HA 5.614 5.614 4.939 0.675 RESID 63 (Y): CA 53.400 53.400 57.704 -4.304 RESID 63 (Y): CB 39.590 39.590 39.444 0.146 RESID 63 (Y): H 8.834 8.834 7.744 1.090 RESID 64 (S): N 111.147 111.147 114.145 -2.998 RESID 64 (S): H 8.671 8.671 8.590 0.081 RESID 65 (R): N 126.377 126.377 116.100 10.277 RESID 65 (R): HA 4.164 4.164 3.111 1.053 RESID 65 (R): CA 56.006 56.006 56.957 -0.951 RESID 65 (R): CB 27.010 27.010 27.950 -0.940 RESID 65 (R): H 8.962 8.962 8.577 0.385 RESID 66 (K): N 120.363 120.363 117.781 2.582 RESID 66 (K): HA 5.252 5.252 5.389 -0.137 RESID 66 (K): CA 51.494 51.494 54.228 -2.734 RESID 66 (K): H 8.277 8.277 7.548 0.729 RESID 67 (V): N 127.169 127.169 119.173 7.996 RESID 67 (V): HA 4.381 4.381 4.761 -0.380 RESID 67 (V): CA 57.844 57.844 60.218 -2.374 RESID 67 (V): CB 32.834 32.834 35.506 -2.672 RESID 67 (V): H 9.393 9.393 8.390 1.003 RESID 68 (F): N 127.439 127.439 125.185 2.254 RESID 68 (F): CB 37.094 37.094 41.400 -4.306 RESID 68 (F): H 7.479 7.479 8.787 -1.308 RESID 69 (V): N 126.365 126.365 127.602 -1.237 RESID 69 (V): HA 5.053 5.053 4.545 0.508 RESID 69 (V): CA 56.056 56.056 59.048 -2.992 RESID 69 (V): CB 30.388 30.388 33.759 -3.371 RESID 69 (V): H 7.950 7.950 8.711 -0.761 RESID 70 (G): N 109.507 109.507 114.183 -4.676 RESID 70 (G): H 8.748 8.748 6.688 2.060 RESID 71 (G): N 110.130 110.130 106.882 3.248 RESID 71 (G): CA 42.756 42.756 45.720 -2.964 RESID 71 (G): H 7.877 7.877 8.755 -0.878 RESID 72 (L): HA 3.982 3.982 4.394 -0.412 RESID 72 (L): CA 50.088 50.088 53.155 -3.067 RESID 74 (P): HA 4.334 4.334 4.337 -0.003 RESID 74 (P): CA 60.614 60.614 62.801 -2.187 RESID 75 (D): N 114.536 114.536 114.547 -0.011 RESID 75 (D): HA 3.994 3.994 4.144 -0.150 RESID 75 (D): CA 48.860 48.860 57.098 -8.238 RESID 75 (D): CB 35.751 35.751 39.427 -3.676 RESID 75 (D): H 8.300 8.300 8.648 -0.348 RESID 76 (I): N 118.839 118.839 116.907 1.932 RESID 76 (I): CB 38.025 38.025 38.404 -0.379 RESID 76 (I): H 6.946 6.946 7.950 -1.004 RESID 77 (D): N 124.806 124.806 119.155 5.651 RESID 77 (D): HA 4.970 4.970 4.437 0.533 RESID 77 (D): CA 48.440 48.440 54.847 -6.407 RESID 77 (D): CB 39.635 39.635 41.898 -2.263 RESID 77 (D): H 8.119 8.119 8.475 -0.356 RESID 78 (E): N 117.942 117.942 119.215 -1.273 RESID 78 (E): HA 3.865 3.865 4.438 -0.573 RESID 78 (E): CA 57.450 57.450 57.252 0.198 RESID 78 (E): CB 29.787 29.787 30.994 -1.207 RESID 78 (E): H 8.607 8.607 7.962 0.645 RESID 79 (D): N 122.190 122.190 121.607 0.583 RESID 79 (D): HA 4.441 4.441 4.408 0.033 RESID 79 (D): CA 54.640 54.640 57.958 -3.318 RESID 79 (D): CB 36.730 36.730 40.970 -4.240 RESID 79 (D): H 8.580 8.580 8.529 0.051 RESID 80 (E): N 123.463 123.463 119.015 4.448 RESID 80 (E): HA 4.251 4.251 4.067 0.184 RESID 80 (E): CA 55.610 55.610 59.096 -3.486 RESID 80 (E): CB 26.515 26.515 29.392 -2.877 RESID 80 (E): H 8.601 8.601 8.539 0.062 RESID 81 (I): N 122.290 122.290 111.956 10.334 RESID 81 (I): HA 3.592 3.592 3.718 -0.126 RESID 81 (I): CA 63.689 63.689 63.621 0.068 RESID 81 (I): CB 35.100 35.100 37.828 -2.728 RESID 81 (I): H 8.857 8.857 7.794 1.063 RESID 82 (T): N 116.051 116.051 115.308 0.743 RESID 82 (T): HA 3.669 3.669 4.286 -0.617 RESID 82 (T): CA 65.000 65.000 64.604 0.396 RESID 82 (T): CB 65.353 65.353 68.844 -3.491 RESID 82 (T): H 8.528 8.528 8.125 0.403 RESID 83 (A): N 121.471 121.471 122.064 -0.593 RESID 83 (A): HA 4.019 4.019 4.576 -0.557 RESID 83 (A): CA 51.995 51.995 52.897 -0.902 RESID 83 (A): CB 15.133 15.133 19.586 -4.453 RESID 83 (A): H 8.349 8.349 7.282 1.067 RESID 84 (S): N 113.400 113.400 113.832 -0.432 RESID 84 (S): HA 4.223 4.223 4.263 -0.040 RESID 84 (S): CA 58.724 58.724 60.273 -1.549 RESID 84 (S): CB 60.389 60.389 63.983 -3.594 RESID 84 (S): H 7.833 7.833 7.489 0.344 RESID 85 (F): N 114.599 114.599 118.324 -3.725 RESID 85 (F): HA 4.963 4.963 5.069 -0.106 RESID 85 (F): CA 55.880 55.880 57.225 -1.345 RESID 85 (F): CB 38.832 38.832 39.390 -0.558 RESID 85 (F): H 7.496 7.496 7.577 -0.081 RESID 86 (R): N 121.909 121.909 122.238 -0.329 RESID 86 (R): CB 25.880 25.880 29.667 -3.787 RESID 86 (R): H 8.271 8.271 8.448 -0.177 RESID 87 (R): N 117.880 117.880 117.908 -0.028 RESID 87 (R): HA 4.050 4.050 4.047 0.003 RESID 87 (R): CA 54.220 54.220 58.211 -3.991 RESID 87 (R): CB 25.306 25.306 28.750 -3.444 RESID 87 (R): H 7.910 7.910 8.351 -0.441 RESID 88 (F): N 118.900 118.900 116.757 2.143 RESID 88 (F): HA 4.562 4.562 4.745 -0.183 RESID 88 (F): CA 55.800 55.800 57.567 -1.767 RESID 88 (F): CB 35.200 35.200 40.617 -5.417 RESID 88 (F): H 7.683 7.683 7.478 0.205 RESID 89 (G): N 110.827 110.827 105.603 5.224 RESID 89 (G): CA 41.556 41.556 44.750 -3.194 RESID 89 (G): H 7.753 7.753 7.422 0.331 RESID 90 (P): HA 4.343 4.343 4.689 -0.346 RESID 90 (P): CA 60.550 60.550 63.157 -2.607 RESID 90 (P): CB 29.152 29.152 32.654 -3.502 RESID 91 (L): N 121.283 121.283 117.025 4.258 RESID 91 (L): HA 5.067 5.067 5.539 -0.472 RESID 91 (L): CA 52.156 52.156 54.101 -1.945 RESID 91 (L): CB 40.629 40.629 46.033 -5.404 RESID 91 (L): H 8.126 8.126 8.086 0.040 RESID 92 (I): N 116.247 116.247 117.256 -1.009 RESID 92 (I): HA 4.364 4.364 4.711 -0.347 RESID 92 (I): CA 56.826 56.826 58.763 -1.937 RESID 92 (I): CB 38.677 38.677 42.589 -3.912 RESID 92 (I): H 7.710 7.710 8.949 -1.239 RESID 93 (V): N 123.750 123.750 120.934 2.816 RESID 93 (V): CB 30.370 30.370 36.036 -5.666 RESID 93 (V): H 8.546 8.546 8.501 0.045 RESID 94 (D): N 125.735 125.735 124.553 1.182 RESID 94 (D): CB 43.406 43.406 44.760 -1.354 RESID 94 (D): H 9.225 9.225 8.985 0.240 RESID 95 (W): N 117.467 117.467 118.504 -1.037 RESID 95 (W): H 7.707 7.707 7.801 -0.094 RESID 98 (K): N 123.557 123.557 121.641 1.916 RESID 98 (K): HA 3.705 3.705 4.245 -0.540 RESID 98 (K): CA 57.056 57.056 56.738 0.318 RESID 98 (K): H 7.822 7.822 7.434 0.388 RESID 99 (A): HA 4.117 4.117 4.129 -0.012 RESID 99 (A): CA 50.970 50.970 52.698 -1.728 RESID 99 (A): CB 15.188 15.188 18.973 -3.785 RESID 100 (E): N 116.700 116.700 119.507 -2.807 RESID 100 (E): HA 4.198 4.198 4.111 0.087 RESID 100 (E): CA 54.314 54.314 57.434 -3.120 RESID 100 (E): H 8.119 8.119 8.855 -0.736 RESID 104 (Y): N 122.500 122.500 119.687 2.813 RESID 104 (Y): H 8.486 8.486 9.304 -0.818 RESID 105 (F): N 118.022 118.022 117.521 0.501 RESID 105 (F): HA 5.030 5.030 4.692 0.338 RESID 105 (F): CA 50.300 50.300 54.599 -4.299 RESID 105 (F): CB 37.016 37.016 41.586 -4.570 RESID 105 (F): H 7.588 7.588 7.474 0.114 RESID 108 (K): N 117.363 117.363 115.178 2.185 RESID 108 (K): H 8.111 8.111 7.704 0.407 RESID 110 (Y): N 115.171 115.171 116.852 -1.681 RESID 110 (Y): HA 5.311 5.311 4.087 1.224 RESID 110 (Y): CA 51.644 51.644 58.241 -6.597 RESID 110 (Y): H 7.051 7.051 7.700 -0.649 RESID 111 (A): N 118.700 118.700 121.769 -3.069 RESID 111 (A): HA 4.326 4.326 4.377 -0.051 RESID 111 (A): CA 47.220 47.220 51.358 -4.138 RESID 111 (A): CB 19.236 19.236 22.950 -3.713 RESID 111 (A): H 8.436 8.436 8.500 -0.064 RESID 112 (F): N 114.117 114.117 114.630 -0.513 RESID 112 (F): HA 5.427 5.427 5.504 -0.077 RESID 112 (F): CA 52.500 52.500 57.124 -4.624 RESID 112 (F): CB 38.500 38.500 42.695 -4.195 RESID 112 (F): H 9.209 9.209 8.602 0.607 RESID 113 (L): N 120.873 120.873 122.423 -1.550 RESID 113 (L): HA 4.370 4.370 5.191 -0.821 RESID 113 (L): CA 49.200 49.200 54.737 -5.537 RESID 113 (L): CB 38.310 38.310 43.622 -5.312 RESID 113 (L): H 9.245 9.245 9.253 -0.008 RESID 114 (L): N 124.400 124.400 120.855 3.545 RESID 114 (L): CB 37.230 37.230 44.793 -7.563 RESID 114 (L): H 8.883 8.883 8.982 -0.099 RESID 115 (F): N 124.600 124.600 119.346 5.254 RESID 115 (F): HA 5.162 5.162 4.852 0.310 RESID 115 (F): CA 56.500 56.500 57.269 -0.769 RESID 115 (F): CB 36.456 36.456 39.916 -3.460 RESID 115 (F): H 8.607 8.607 7.587 1.020 RESID 116 (Q): N 121.736 121.736 117.674 4.062 RESID 116 (Q): HA 3.997 3.997 4.541 -0.544 RESID 116 (Q): CA 55.601 55.601 55.829 -0.228 RESID 116 (Q): CB 26.912 26.912 30.493 -3.581 RESID 116 (Q): H 8.183 8.183 8.955 -0.772 RESID 117 (D): N 117.409 117.409 119.947 -2.538 RESID 117 (D): HA 5.042 5.042 5.030 0.012 RESID 117 (D): CA 49.600 49.600 53.727 -4.127 RESID 117 (D): CB 41.779 41.779 43.690 -1.911 RESID 117 (D): H 8.982 8.982 8.397 0.585 RESID 118 (E): N 125.844 125.844 121.439 4.405 RESID 118 (E): HA 3.825 3.825 4.477 -0.652 RESID 118 (E): CA 57.140 57.140 58.367 -1.226 RESID 118 (E): H 9.323 9.323 8.986 0.337 RESID 119 (S): N 115.927 115.927 112.738 3.189 RESID 119 (S): CB 60.690 60.690 63.178 -2.488 RESID 119 (S): H 8.950 8.950 8.284 0.666 RESID 120 (S): N 119.663 119.663 118.314 1.349 RESID 120 (S): HA 4.149 4.149 4.614 -0.465 RESID 120 (S): CA 58.700 58.700 60.555 -1.855 RESID 120 (S): CB 60.644 60.644 63.188 -2.544 RESID 120 (S): H 7.714 7.714 7.587 0.127 RESID 121 (V): N 120.000 120.000 118.142 1.858 RESID 121 (V): HA 4.155 4.155 3.512 0.643 RESID 121 (V): CA 58.606 58.606 64.842 -6.236 RESID 121 (V): CB 27.800 27.800 30.915 -3.115 RESID 121 (V): H 7.434 7.434 7.443 -0.009 RESID 122 (Q): N 117.037 117.037 120.259 -3.222 RESID 122 (Q): HA 3.693 3.693 4.049 -0.356 RESID 122 (Q): CA 55.360 55.360 58.468 -3.108 RESID 122 (Q): CB 25.100 25.100 28.220 -3.119 RESID 122 (Q): H 7.202 7.202 7.573 -0.371 RESID 123 (A): N 120.136 120.136 121.226 -1.090 RESID 123 (A): HA 4.127 4.127 4.131 -0.004 RESID 123 (A): CA 51.920 51.920 54.577 -2.656 RESID 123 (A): CB 15.072 15.072 18.556 -3.484 RESID 123 (A): H 7.235 7.235 7.540 -0.305 RESID 124 (L): N 120.600 120.600 114.107 6.493 RESID 124 (L): HA 2.672 2.672 2.683 -0.011 RESID 124 (L): CA 54.105 54.105 56.607 -2.502 RESID 124 (L): CB 37.712 37.712 41.475 -3.763 RESID 124 (L): H 7.532 7.532 7.102 0.430 RESID 125 (I): N 120.369 120.369 115.966 4.403 RESID 125 (I): HA 3.446 3.446 3.851 -0.405 RESID 125 (I): CA 62.644 62.644 62.710 -0.066 RESID 125 (I): CB 34.600 34.600 38.139 -3.539 RESID 125 (I): H 8.089 8.089 7.145 0.944 RESID 126 (D): N 118.733 118.733 120.745 -2.012 RESID 126 (D): HA 4.359 4.359 4.543 -0.184 RESID 126 (D): CA 53.444 53.444 55.231 -1.787 RESID 126 (D): CB 37.500 37.500 41.704 -4.204 RESID 126 (D): H 8.172 8.172 7.501 0.671 RESID 127 (A): N 120.815 120.815 122.552 -1.737 RESID 127 (A): HA 4.473 4.473 4.640 -0.167 RESID 127 (A): CA 49.200 49.200 51.269 -2.069 RESID 127 (A): CB 17.602 17.602 18.395 -0.793 RESID 127 (A): H 7.514 7.514 7.461 0.053 RESID 128 (C): N 116.900 116.900 116.823 0.077 RESID 128 (C): HA 4.559 4.559 4.789 -0.230 RESID 128 (C): CA 58.550 58.550 56.027 2.523 RESID 128 (C): CB 26.751 26.751 30.437 -3.686 RESID 128 (C): H 7.384 7.384 7.519 -0.135 RESID 129 (I): N 121.600 121.600 120.766 0.834 RESID 129 (I): HA 4.309 4.309 4.480 -0.171 RESID 129 (I): CA 57.200 57.200 59.928 -2.728 RESID 129 (I): CB 36.637 36.637 39.760 -3.123 RESID 129 (I): H 9.127 9.127 9.033 0.094 RESID 130 (E): N 127.148 127.148 122.033 5.115 RESID 130 (E): HA 5.464 5.464 4.916 0.548 RESID 130 (E): CA 51.462 51.462 54.792 -3.330 RESID 130 (E): CB 28.314 28.314 32.972 -4.658 RESID 130 (E): H 8.508 8.508 8.434 0.074 RESID 131 (E): N 127.311 127.311 124.189 3.122 RESID 131 (E): HA 4.571 4.571 4.750 -0.179 RESID 131 (E): CA 52.800 52.800 54.739 -1.939 RESID 131 (E): CB 29.552 29.552 31.992 -2.440 RESID 131 (E): H 9.245 9.245 8.912 0.333 RESID 132 (D): HA 4.324 4.324 4.425 -0.101 RESID 132 (D): CA 52.216 52.216 56.302 -4.086 RESID 132 (D): CB 36.975 36.975 40.627 -3.651 RESID 133 (G): N 104.248 104.248 105.649 -1.401 RESID 133 (G): CA 42.443 42.443 45.123 -2.679 RESID 133 (G): H 8.909 8.909 7.938 0.971 RESID 134 (K): N 122.392 122.392 118.550 3.842 RESID 134 (K): HA 4.450 4.450 4.540 -0.090 RESID 134 (K): CA 51.844 51.844 55.284 -3.440 RESID 134 (K): H 7.931 7.931 7.378 0.553 RESID 135 (L): N 121.990 121.990 118.456 3.534 RESID 135 (L): HA 5.127 5.127 5.065 0.062 RESID 135 (L): CA 50.294 50.294 53.170 -2.876 RESID 135 (L): CB 40.538 40.538 45.030 -4.492 RESID 135 (L): H 8.178 8.178 7.880 0.298 RESID 136 (Y): N 117.324 117.324 117.714 -0.390 RESID 136 (Y): HA 5.830 5.830 5.368 0.462 RESID 136 (Y): CA 53.600 53.600 56.818 -3.218 RESID 136 (Y): CB 40.320 40.320 42.702 -2.382 RESID 136 (Y): H 9.047 9.047 8.584 0.463 RESID 137 (L): N 122.045 122.045 121.128 0.917 RESID 137 (L): CB 43.737 43.737 46.834 -3.097 RESID 137 (L): H 8.794 8.794 9.190 -0.396 RESID 138 (C): N 121.348 121.348 120.186 1.162 RESID 138 (C): HA 5.147 5.147 4.340 0.807 RESID 138 (C): CA 56.522 56.522 59.130 -2.608 RESID 138 (C): CB 25.346 25.346 28.447 -3.101 RESID 138 (C): H 8.407 8.407 8.840 -0.433 RESID 139 (V): N 117.725 117.725 119.395 -1.670 RESID 139 (V): HA 4.510 4.510 4.218 0.292 RESID 139 (V): CA 56.660 56.660 60.772 -4.112 RESID 139 (V): H 8.569 8.569 7.978 0.591 RESID 140 (S): N 115.876 115.876 115.553 0.323 RESID 140 (S): HA 5.462 5.462 4.071 1.391 RESID 140 (S): CA 54.160 54.160 59.219 -5.059 RESID 140 (S): CB 63.074 63.074 61.284 1.790 RESID 140 (S): H 8.381 8.381 8.070 0.311 RESID 141 (S): N 122.830 122.830 116.871 5.959 RESID 141 (S): H 9.421 9.421 7.746 1.675 RESID 142 (P): HA 4.274 4.274 4.553 -0.279 RESID 142 (P): CA 62.400 62.400 64.384 -1.984 RESID 143 (T): N 103.085 103.085 112.324 -9.239 RESID 143 (T): HA 4.402 4.402 4.341 0.061 RESID 143 (T): CA 58.600 58.600 62.518 -3.918 RESID 143 (T): CB 67.656 67.656 69.765 -2.109 RESID 143 (T): H 7.621 7.621 7.762 -0.141 RESID 144 (I): N 125.180 125.180 119.492 5.688 RESID 144 (I): HA 4.304 4.304 4.473 -0.169 RESID 144 (I): CA 57.040 57.040 58.682 -1.642 RESID 144 (I): CB 36.000 36.000 39.580 -3.580 RESID 144 (I): H 7.588 7.588 7.383 0.205 RESID 145 (K): N 125.600 125.600 119.161 6.439 RESID 145 (K): HA 4.526 4.526 4.077 0.449 RESID 145 (K): CA 51.000 51.000 58.137 -7.137 RESID 145 (K): CB 29.939 29.939 32.947 -3.008 RESID 145 (K): H 8.381 8.381 8.416 -0.035 RESID 146 (D): N 123.190 123.190 115.967 7.223 RESID 146 (D): HA 3.844 3.844 4.668 -0.824 RESID 146 (D): CA 52.156 52.156 53.621 -1.465 RESID 146 (D): CB 36.184 36.184 42.938 -6.754 RESID 146 (D): H 8.848 8.848 7.735 1.113 RESID 147 (K): N 122.837 122.837 122.857 -0.020 RESID 147 (K): H 8.767 8.767 8.371 0.396 RESID 148 (P): CB 28.212 28.212 31.947 -3.735 RESID 149 (V): N 124.051 124.051 117.320 6.731 RESID 149 (V): HA 5.130 5.130 4.657 0.473 RESID 149 (V): CA 56.522 56.522 59.345 -2.823 RESID 149 (V): CB 29.926 29.926 34.570 -4.644 RESID 149 (V): H 9.184 9.184 8.969 0.215 RESID 150 (Q): N 124.542 124.542 122.524 2.018 RESID 150 (Q): CB 26.000 26.000 29.930 -3.930 RESID 150 (Q): H 8.712 8.712 8.019 0.693 RESID 151 (I): N 128.463 128.463 119.205 9.258 RESID 151 (I): CB 34.800 34.800 41.731 -6.931 RESID 151 (I): H 8.605 8.605 7.673 0.932 RESID 152 (R): N 125.470 125.470 124.160 1.310 RESID 152 (R): HA 5.306 5.306 4.756 0.550 RESID 152 (R): CA 49.760 49.760 53.896 -4.136 RESID 152 (R): H 9.426 9.426 8.720 0.706 RESID 153 (P): HA 5.169 5.169 4.595 0.574 RESID 153 (P): CA 58.800 58.800 62.739 -3.939 RESID 153 (P): CB 30.312 30.312 32.098 -1.786 RESID 154 (W): N 124.495 124.495 122.671 1.824 RESID 154 (W): HA 5.136 5.136 4.894 0.242 RESID 154 (W): CA 53.100 53.100 56.165 -3.065 RESID 154 (W): H 10.817 10.817 8.281 2.536 RESID 155 (N): N 128.500 128.500 121.622 6.878 RESID 155 (N): HA 4.526 4.526 4.946 -0.420 RESID 155 (N): CA 49.280 49.280 51.659 -2.379 RESID 155 (N): CB 35.330 35.330 40.200 -4.870 RESID 155 (N): H 8.287 8.287 8.090 0.197 RESID 156 (L): N 124.100 124.100 122.265 1.835 RESID 156 (L): HA 4.241 4.241 4.778 -0.537 RESID 156 (L): CA 53.940 53.940 54.847 -0.907 RESID 156 (L): CB 38.056 38.056 40.020 -1.964 RESID 156 (L): H 8.416 8.416 8.153 0.263 RESID 157 (S): N 112.800 112.800 118.290 -5.490 RESID 157 (S): HA 4.323 4.323 4.649 -0.326 RESID 157 (S): CA 57.180 57.180 58.911 -1.731 RESID 157 (S): CB 59.800 59.800 63.998 -4.198 RESID 157 (S): H 8.655 8.655 8.533 0.122 RESID 158 (D): N 119.308 119.308 120.560 -1.252 RESID 158 (D): HA 4.976 4.976 5.164 -0.188 RESID 158 (D): CA 52.200 52.200 54.110 -1.910 RESID 158 (D): CB 37.330 37.330 42.412 -5.082 RESID 158 (D): H 7.825 7.825 8.756 -0.931 RESID 159 (S): N 111.663 111.663 115.447 -3.784 RESID 159 (S): HA 4.532 4.532 4.569 -0.037 RESID 159 (S): CA 57.400 57.400 60.433 -3.033 RESID 159 (S): CB 61.000 61.000 63.818 -2.818 RESID 159 (S): H 7.715 7.715 8.615 -0.900 RESID 160 (D): N 118.997 118.997 115.836 3.161 RESID 160 (D): HA 5.342 5.342 5.066 0.276 RESID 160 (D): CA 51.400 51.400 53.004 -1.604 RESID 160 (D): CB 43.560 43.560 43.886 -0.326 RESID 160 (D): H 7.428 7.428 7.706 -0.278 RESID 161 (F): N 120.784 120.784 117.908 2.876 RESID 161 (F): CB 38.388 38.388 43.395 -5.007 RESID 161 (F): H 8.805 8.805 8.542 0.263 RESID 162 (V): N 128.592 128.592 122.906 5.686 RESID 162 (V): HA 3.926 3.926 4.459 -0.533 RESID 162 (V): CA 58.800 58.800 61.270 -2.470 RESID 162 (V): CB 28.600 28.600 34.977 -6.377 RESID 162 (V): H 8.126 8.126 7.566 0.560 RESID 163 (M): N 127.730 127.730 123.742 3.988 RESID 163 (M): HA 3.923 3.923 4.598 -0.675 RESID 163 (M): CA 53.600 53.600 55.871 -2.271 RESID 163 (M): CB 31.680 31.680 34.197 -2.517 RESID 163 (M): H 7.323 7.323 8.647 -1.324 RESID 164 (D): N 116.137 116.137 119.871 -3.734 RESID 164 (D): CB 38.550 38.550 41.354 -2.804 RESID 164 (D): H 7.829 7.829 8.130 -0.301 RESID 166 (S): N 115.763 115.763 113.786 1.977 RESID 166 (S): HA 4.296 4.296 3.886 0.410 RESID 166 (S): CA 56.444 56.444 58.742 -2.298 RESID 166 (S): H 8.412 8.412 8.422 -0.010 RESID 167 (Q): N 120.474 120.474 121.844 -1.370 RESID 167 (Q): CB 26.384 26.384 28.674 -2.290 RESID 167 (Q): H 7.057 7.057 7.683 -0.626 RESID 168 (P): HA 4.298 4.298 4.272 0.026 RESID 168 (P): CA 58.851 58.851 63.547 -4.696 RESID 168 (P): CB 29.022 29.022 31.873 -2.851 RESID 169 (L): N 122.858 122.858 123.862 -1.004 RESID 169 (L): HA 3.880 3.880 4.533 -0.653 RESID 169 (L): CA 51.825 51.825 54.166 -2.341 RESID 169 (L): CB 37.644 37.644 43.892 -6.248 RESID 169 (L): H 8.276 8.276 7.984 0.292 RESID 170 (D): N 125.147 125.147 120.562 4.585 RESID 170 (D): HA 5.034 5.034 4.940 0.094 RESID 170 (D): CA 46.658 46.658 51.786 -5.128 RESID 170 (D): CB 39.500 39.500 43.928 -4.428 RESID 170 (D): H 8.526 8.526 8.542 -0.016 RESID 171 (P): HA 4.185 4.185 4.225 -0.040 RESID 171 (P): CA 61.991 61.991 64.639 -2.648 RESID 172 (R): N 114.400 114.400 115.809 -1.409 RESID 172 (R): HA 4.151 4.151 4.312 -0.161 RESID 172 (R): CA 54.264 54.264 56.123 -1.859 RESID 172 (R): CB 26.100 26.100 29.560 -3.460 RESID 172 (R): H 8.021 8.021 8.540 -0.519 RESID 173 (K): N 116.709 116.709 116.683 0.026 RESID 173 (K): HA 3.399 3.399 4.291 -0.892 RESID 173 (K): CA 52.241 52.241 55.045 -2.804 RESID 173 (K): CB 30.412 30.412 34.145 -3.732 RESID 173 (K): H 7.503 7.503 7.865 -0.362 RESID 174 (T): N 116.000 116.000 115.530 0.470 RESID 174 (T): HA 5.575 5.575 4.952 0.623 RESID 174 (T): CA 58.370 58.370 62.323 -3.953 RESID 174 (T): CB 66.440 66.440 72.030 -5.590 RESID 174 (T): H 7.021 7.021 6.913 0.108 RESID 175 (I): N 118.745 118.745 124.113 -5.368 RESID 175 (I): HA 5.235 5.235 4.949 0.286 RESID 175 (I): CA 56.456 56.456 59.438 -2.982 RESID 175 (I): CB 36.360 36.360 41.692 -5.332 RESID 175 (I): H 9.553 9.553 9.252 0.301 RESID 176 (F): N 123.502 123.502 126.538 -3.036 RESID 176 (F): HA 5.018 5.018 5.148 -0.130 RESID 176 (F): CA 53.856 53.856 55.499 -1.643 RESID 176 (F): CB 38.872 38.872 43.532 -4.660 RESID 176 (F): H 9.532 9.532 8.806 0.726 RESID 177 (V): N 126.300 126.300 117.287 9.013 RESID 177 (V): CB 29.400 29.400 35.350 -5.950 RESID 177 (V): H 8.203 8.203 7.884 0.319 RESID 178 (G): N 113.435 113.435 109.439 3.996 RESID 178 (G): CA 41.712 41.712 44.316 -2.604 RESID 178 (G): H 9.187 9.187 8.514 0.673 RESID 179 (G): N 110.967 110.967 106.728 4.239 RESID 179 (G): CA 42.900 42.900 45.422 -2.522 RESID 179 (G): H 8.183 8.183 8.606 -0.423 RESID 180 (V): N 119.877 119.877 120.874 -0.997 RESID 180 (V): HA 3.369 3.369 4.101 -0.732 RESID 180 (V): CA 57.674 57.674 60.237 -2.563 RESID 180 (V): CB 29.469 29.469 32.960 -3.491 RESID 180 (V): H 6.851 6.851 7.796 -0.945 RESID 184 (L): N 120.827 120.827 118.507 2.320 RESID 184 (L): HA 3.971 3.971 4.573 -0.602 RESID 184 (L): CA 53.100 53.100 54.374 -1.274 RESID 184 (L): CB 39.912 39.912 42.319 -2.407 RESID 184 (L): H 7.551 7.551 8.095 -0.544 RESID 185 (R): N 123.737 123.737 117.877 5.860 RESID 185 (R): HA 4.535 4.535 3.908 0.627 RESID 185 (R): CA 52.600 52.600 56.377 -3.777 RESID 185 (R): H 8.489 8.489 7.930 0.559 RESID 186 (A): N 125.300 125.300 126.349 -1.049 RESID 186 (A): HA 3.637 3.637 4.091 -0.454 RESID 186 (A): CA 53.700 53.700 54.816 -1.116 RESID 186 (A): CB 14.628 14.628 19.044 -4.417 RESID 186 (A): H 8.729 8.729 8.489 0.240 RESID 187 (V): N 115.513 115.513 118.480 -2.967 RESID 187 (V): HA 3.045 3.045 2.699 0.346 RESID 187 (V): CA 60.352 60.352 65.983 -5.631 RESID 187 (V): CB 27.370 27.370 31.240 -3.870 RESID 187 (V): H 8.821 8.821 7.951 0.870 RESID 188 (E): N 120.347 120.347 118.428 1.919 RESID 188 (E): HA 3.681 3.681 3.994 -0.313 RESID 188 (E): CA 55.270 55.270 58.762 -3.492 RESID 188 (E): H 6.242 6.242 8.009 -1.767 RESID 189 (L): N 119.337 119.337 120.803 -1.466 RESID 189 (L): HA 3.778 3.778 4.112 -0.334 RESID 189 (L): CA 54.688 54.688 57.595 -2.907 RESID 189 (L): CB 37.744 37.744 41.809 -4.065 RESID 189 (L): H 7.636 7.636 8.043 -0.407 RESID 190 (A): N 118.085 118.085 121.002 -2.917 RESID 190 (A): HA 3.663 3.663 4.063 -0.400 RESID 190 (A): CA 52.445 52.445 54.691 -2.247 RESID 190 (A): CB 15.400 15.400 18.606 -3.206 RESID 190 (A): H 8.230 8.230 7.461 0.769 RESID 191 (M): N 115.808 115.808 117.347 -1.539 RESID 191 (M): HA 3.965 3.965 4.251 -0.286 RESID 191 (M): CA 55.656 55.656 57.611 -1.955 RESID 191 (M): CB 28.888 28.888 32.006 -3.118 RESID 191 (M): H 7.938 7.938 7.491 0.447 RESID 192 (I): N 120.537 120.537 120.116 0.421 RESID 192 (I): HA 3.637 3.637 3.794 -0.157 RESID 192 (I): CA 62.175 62.175 64.664 -2.489 RESID 192 (I): CB 35.991 35.991 37.972 -1.981 RESID 192 (I): H 8.304 8.304 7.580 0.724 RESID 193 (M): N 115.619 115.619 116.721 -1.102 RESID 193 (M): HA 4.426 4.426 4.556 -0.130 RESID 193 (M): CA 54.156 54.156 56.795 -2.639 RESID 193 (M): CB 28.556 28.556 31.431 -2.875 RESID 193 (M): H 7.742 7.742 7.657 0.085 RESID 194 (D): N 122.357 122.357 118.930 3.427 RESID 194 (D): HA 4.329 4.329 4.983 -0.654 RESID 194 (D): CA 55.200 55.200 55.425 -0.225 RESID 194 (D): CB 39.850 39.850 41.270 -1.420 RESID 194 (D): H 8.895 8.895 7.729 1.166 RESID 195 (R): N 118.759 118.759 118.191 0.568 RESID 195 (R): HA 4.030 4.030 4.350 -0.320 RESID 195 (R): CA 55.629 55.629 56.861 -1.232 RESID 195 (R): CB 26.909 26.909 30.534 -3.625 RESID 195 (R): H 7.901 7.901 7.400 0.501 RESID 196 (L): N 117.379 117.379 118.131 -0.752 RESID 196 (L): HA 3.876 3.876 4.272 -0.396 RESID 196 (L): CA 54.184 54.184 55.513 -1.329 RESID 196 (L): CB 39.517 39.517 43.051 -3.534 RESID 196 (L): H 7.296 7.296 7.800 -0.504 RESID 197 (Y): N 114.500 114.500 117.004 -2.504 RESID 197 (Y): HA 4.883 4.883 4.660 0.223 RESID 197 (Y): CA 54.949 54.949 56.921 -1.972 RESID 197 (Y): CB 39.000 39.000 39.092 -0.092 RESID 197 (Y): H 8.043 8.043 7.641 0.402 RESID 198 (G): N 110.963 110.963 107.753 3.210 RESID 198 (G): CA 41.400 41.400 44.788 -3.389 RESID 198 (G): H 8.175 8.175 7.720 0.455 RESID 199 (G): N 99.575 99.575 109.498 -9.923 RESID 199 (G): CA 44.301 44.301 44.710 -0.409 RESID 199 (G): H 7.858 7.858 8.582 -0.724 RESID 200 (V): N 121.490 121.490 125.191 -3.701 RESID 200 (V): HA 3.786 3.786 4.110 -0.324 RESID 200 (V): CA 61.540 61.540 61.978 -0.438 RESID 200 (V): H 8.190 8.190 8.177 0.013 RESID 201 (C): N 120.400 120.400 124.359 -3.959 RESID 201 (C): HA 5.031 5.031 4.663 0.368 RESID 201 (C): CA 53.600 53.600 57.987 -4.387 RESID 201 (C): CB 26.706 26.706 30.102 -3.396 RESID 201 (C): H 9.276 9.276 8.859 0.417 RESID 202 (Y): N 127.221 127.221 118.786 8.435 RESID 202 (Y): HA 5.293 5.293 4.964 0.329 RESID 202 (Y): CA 54.200 54.200 57.553 -3.353 RESID 202 (Y): CB 39.700 39.700 41.619 -1.919 RESID 202 (Y): H 7.854 7.854 7.623 0.231 RESID 203 (A): N 128.063 128.063 122.216 5.847 RESID 203 (A): CB 20.893 20.893 22.532 -1.639 RESID 203 (A): H 8.249 8.249 7.749 0.500 RESID 204 (G): N 106.826 106.826 106.172 0.654 RESID 204 (G): CA 41.300 41.300 45.601 -4.301 RESID 204 (G): H 8.896 8.896 8.491 0.405 RESID 205 (I): N 121.973 121.973 120.464 1.509 RESID 205 (I): HA 3.636 3.636 4.617 -0.981 RESID 205 (I): CA 53.824 53.824 57.935 -4.111 RESID 205 (I): CB 36.219 36.219 36.593 -0.374 RESID 205 (I): H 8.983 8.983 7.951 1.032 RESID 206 (D): N 129.096 129.096 126.979 2.117 RESID 206 (D): CB 37.356 37.356 40.472 -3.116 RESID 206 (D): H 8.867 8.867 8.724 0.143 RESID 207 (T): N 112.733 112.733 111.011 1.722 RESID 207 (T): CB 69.138 69.138 66.695 2.443 RESID 207 (T): H 8.198 8.198 8.224 -0.026 RESID 208 (D): N 122.752 122.752 122.730 0.022 RESID 208 (D): CB 38.600 38.600 42.974 -4.374 RESID 208 (D): H 8.705 8.705 7.977 0.728 RESID 209 (P): HA 4.385 4.385 4.445 -0.060 RESID 209 (P): CA 61.536 61.536 64.645 -3.109 RESID 210 (E): N 117.877 117.877 120.003 -2.126 RESID 210 (E): HA 4.312 4.312 4.303 0.009 RESID 210 (E): CA 55.400 55.400 57.715 -2.315 RESID 210 (E): CB 27.400 27.400 29.913 -2.513 RESID 210 (E): H 7.912 7.912 8.444 -0.532 RESID 211 (L): N 118.725 118.725 117.788 0.937 RESID 211 (L): HA 4.475 4.475 4.292 0.183 RESID 211 (L): CA 51.300 51.300 54.600 -3.300 RESID 211 (L): H 9.869 9.869 8.306 1.563 RESID 212 (K): N 120.489 120.489 115.037 5.452 RESID 212 (K): HA 4.166 4.166 4.042 0.124 RESID 212 (K): CA 53.370 53.370 57.187 -3.817 RESID 212 (K): H 8.177 8.177 7.983 0.194 RESID 213 (Y): N 119.084 119.084 114.549 4.535 RESID 213 (Y): H 7.624 7.624 7.898 -0.274 RESID 214 (P): HA 4.526 4.526 4.745 -0.219 RESID 214 (P): CA 60.514 60.514 61.343 -0.829 RESID 215 (K): N 119.227 119.227 119.179 0.048 RESID 215 (K): HA 4.380 4.380 3.989 0.391 RESID 215 (K): CA 52.600 52.600 55.589 -2.989 RESID 215 (K): CB 30.856 30.856 33.076 -2.220 RESID 215 (K): H 8.486 8.486 8.011 0.475 RESID 216 (G): N 108.763 108.763 106.457 2.306 RESID 216 (G): CA 42.800 42.800 45.698 -2.898 RESID 216 (G): H 8.239 8.239 8.226 0.013 RESID 217 (A): N 121.000 121.000 121.310 -0.310 RESID 217 (A): HA 4.959 4.959 4.620 0.339 RESID 217 (A): CA 47.923 47.923 50.844 -2.921 RESID 217 (A): CB 20.406 20.406 21.231 -0.825 RESID 217 (A): H 7.579 7.579 7.258 0.321 RESID 218 (G): N 106.354 106.354 107.277 -0.923 RESID 218 (G): CA 42.433 42.433 43.658 -1.225 RESID 218 (G): H 8.564 8.564 7.768 0.796 RESID 219 (R): N 118.822 118.822 117.462 1.360 RESID 219 (R): HA 5.571 5.571 5.155 0.416 RESID 219 (R): CA 51.556 51.556 54.670 -3.114 RESID 219 (R): CB 32.156 32.156 34.145 -1.989 RESID 219 (R): H 9.130 9.130 8.762 0.368 RESID 220 (V): N 118.600 118.600 119.838 -1.238 RESID 220 (V): CB 31.980 31.980 37.090 -5.110 RESID 220 (V): H 8.255 8.255 8.605 -0.350 RESID 221 (A): N 129.942 129.942 123.567 6.375 RESID 221 (A): HA 5.255 5.255 5.294 -0.039 RESID 221 (A): CA 47.541 47.541 50.120 -2.579 RESID 221 (A): CB 19.670 19.670 22.792 -3.122 RESID 221 (A): H 9.174 9.174 8.851 0.323 RESID 222 (F): N 120.412 120.412 118.867 1.545 RESID 222 (F): HA 5.576 5.576 4.944 0.632 RESID 222 (F): CA 53.756 53.756 56.975 -3.219 RESID 222 (F): CB 40.012 40.012 43.431 -3.419 RESID 222 (F): H 8.593 8.593 8.444 0.149 RESID 223 (S): N 113.626 113.626 115.395 -1.769 RESID 223 (S): HA 4.571 4.571 4.552 0.019 RESID 223 (S): CA 54.656 54.656 58.932 -4.276 RESID 223 (S): CB 61.500 61.500 63.898 -2.398 RESID 223 (S): H 10.174 10.174 8.660 1.514 RESID 224 (N): N 116.627 116.627 119.438 -2.811 RESID 224 (N): HA 5.065 5.065 4.992 0.073 RESID 224 (N): CA 49.080 49.080 52.597 -3.517 RESID 224 (N): CB 39.400 39.400 41.646 -2.246 RESID 224 (N): H 7.408 7.408 8.000 -0.592 RESID 226 (Q): N 119.285 119.285 120.621 -1.336 RESID 226 (Q): HA 3.963 3.963 4.263 -0.300 RESID 226 (Q): CA 56.956 56.956 58.622 -1.666 RESID 226 (Q): CB 24.619 24.619 28.006 -3.387 RESID 226 (Q): H 8.333 8.333 8.861 -0.527 RESID 227 (S): N 119.603 119.603 114.456 5.147 RESID 227 (S): HA 3.980 3.980 4.117 -0.137 RESID 227 (S): CA 59.900 59.900 61.179 -1.279 RESID 227 (S): H 8.552 8.552 8.438 0.114 RESID 228 (Y): N 119.238 119.238 123.177 -3.939 RESID 228 (Y): HA 3.092 3.092 3.764 -0.672 RESID 228 (Y): CA 57.647 57.647 60.634 -2.987 RESID 228 (Y): CB 35.000 35.000 38.292 -3.292 RESID 228 (Y): H 6.406 6.406 7.290 -0.884 RESID 229 (I): N 117.976 117.976 114.297 3.679 RESID 229 (I): HA 3.305 3.305 3.315 -0.010 RESID 229 (I): CA 59.555 59.555 63.267 -3.712 RESID 229 (I): CB 33.770 33.770 37.453 -3.683 RESID 229 (I): H 8.335 8.335 7.697 0.638 RESID 230 (A): N 125.103 125.103 119.940 5.163 RESID 230 (A): HA 3.843 3.843 4.192 -0.349 RESID 230 (A): CA 51.974 51.974 53.744 -1.770 RESID 230 (A): CB 14.870 14.870 18.683 -3.813 RESID 230 (A): H 7.846 7.846 7.357 0.489 RESID 231 (A): N 121.300 121.300 120.779 0.521 RESID 231 (A): HA 2.892 2.892 3.362 -0.470 RESID 231 (A): CA 51.377 51.377 53.418 -2.041 RESID 231 (A): CB 15.256 15.256 19.215 -3.959 RESID 231 (A): H 7.089 7.089 7.134 -0.045 RESID 232 (I): N 110.635 110.635 111.080 -0.445 RESID 232 (I): HA 3.606 3.606 4.294 -0.688 RESID 232 (I): CA 59.771 59.771 60.202 -0.431 RESID 232 (I): CB 34.000 34.000 37.371 -3.372 RESID 232 (I): H 7.622 7.622 7.205 0.417 RESID 233 (S): N 116.296 116.296 116.594 -0.298 RESID 233 (S): HA 4.114 4.114 4.314 -0.200 RESID 233 (S): CA 57.670 57.670 59.417 -1.747 RESID 233 (S): CB 59.844 59.844 63.888 -4.044 RESID 233 (S): H 7.870 7.870 7.791 0.079 RESID 234 (A): N 124.630 124.630 122.145 2.485 RESID 234 (A): HA 4.325 4.325 4.568 -0.243 RESID 234 (A): CA 50.156 50.156 51.604 -1.448 RESID 234 (A): CB 15.990 15.990 20.420 -4.430 RESID 234 (A): H 7.149 7.149 7.183 -0.034 RESID 235 (R): N 114.759 114.759 118.802 -4.043 RESID 235 (R): HA 3.765 3.765 4.035 -0.270 RESID 235 (R): CA 57.750 57.750 57.434 0.316 RESID 235 (R): CB 26.700 26.700 30.317 -3.618 RESID 235 (R): H 7.422 7.422 8.406 -0.984 RESID 236 (F): N 117.014 117.014 118.584 -1.570 RESID 236 (F): HA 5.663 5.663 5.287 0.376 RESID 236 (F): CA 52.925 52.925 56.472 -3.547 RESID 236 (F): CB 38.604 38.604 39.505 -0.901 RESID 236 (F): H 8.421 8.421 7.522 0.899 RESID 237 (V): N 120.780 120.780 121.134 -0.354 RESID 237 (V): HA 4.319 4.319 4.386 -0.067 RESID 237 (V): CA 57.200 57.200 60.867 -3.667 RESID 237 (V): CB 32.790 32.790 32.570 0.220 RESID 237 (V): H 8.742 8.742 8.179 0.563 RESID 238 (Q): N 126.744 126.744 122.383 4.361 RESID 238 (Q): HA 4.413 4.413 4.358 0.055 RESID 238 (Q): CA 51.800 51.800 55.364 -3.564 RESID 238 (Q): CB 24.970 24.970 28.631 -3.660 RESID 238 (Q): H 8.605 8.605 8.697 -0.092 RESID 239 (L): N 128.655 128.655 122.966 5.689 RESID 239 (L): HA 4.278 4.278 4.663 -0.385 RESID 239 (L): CA 51.400 51.400 53.574 -2.174 RESID 239 (L): CB 38.950 38.950 42.419 -3.469 RESID 239 (L): H 9.109 9.109 8.018 1.091 RESID 240 (Q): N 123.073 123.073 117.037 6.036 RESID 240 (Q): HA 5.158 5.158 4.251 0.907 RESID 240 (Q): CA 51.336 51.336 55.877 -4.542 RESID 240 (Q): CB 27.440 27.440 29.388 -1.948 RESID 240 (Q): H 7.914 7.914 7.623 0.291 RESID 241 (H): N 124.563 124.563 122.706 1.857 RESID 241 (H): HA 4.474 4.474 4.629 -0.155 RESID 241 (H): CA 53.544 53.544 55.499 -1.955 RESID 241 (H): CB 29.380 29.380 32.482 -3.102 RESID 241 (H): H 8.410 8.410 8.348 0.062 RESID 243 (E): HA 4.184 4.184 4.336 -0.152 RESID 243 (E): CA 53.556 53.556 56.279 -2.723 RESID 244 (I): N 122.000 122.000 122.120 -0.120 RESID 244 (I): CB 34.812 34.812 39.247 -4.435 RESID 244 (I): H 8.175 8.175 7.422 0.753 RESID 245 (D): N 128.457 128.457 124.258 4.199 RESID 245 (D): HA 5.239 5.239 4.734 0.505 RESID 245 (D): CA 50.399 50.399 53.072 -2.673 RESID 245 (D): CB 38.200 38.200 42.553 -4.353 RESID 245 (D): H 8.367 8.367 8.369 -0.002 RESID 246 (K): N 124.528 124.528 122.115 2.413 RESID 246 (K): HA 4.604 4.604 4.556 0.048 RESID 246 (K): CA 51.500 51.500 55.612 -4.112 RESID 246 (K): CB 33.700 33.700 36.074 -2.374 RESID 246 (K): H 8.604 8.604 8.392 0.212 RESID 247 (R): N 127.781 127.781 121.145 6.636 RESID 247 (R): HA 4.817 4.817 4.972 -0.155 RESID 247 (R): CA 53.000 53.000 55.482 -2.482 RESID 247 (R): CB 28.125 28.125 33.490 -5.365 RESID 247 (R): H 8.563 8.563 8.490 0.073 RESID 248 (V): N 121.150 121.150 119.490 1.660 RESID 248 (V): HA 4.909 4.909 4.471 0.438 RESID 248 (V): CA 56.105 56.105 60.737 -4.633 RESID 248 (V): CB 30.376 30.376 36.181 -5.805 RESID 248 (V): H 9.122 9.122 8.714 0.408 RESID 249 (E): N 121.810 121.810 123.803 -1.993 RESID 249 (E): HA 5.024 5.024 4.958 0.066 RESID 249 (E): CA 51.188 51.188 54.450 -3.262 RESID 249 (E): CB 29.344 29.344 31.224 -1.881 RESID 249 (E): H 8.178 8.178 8.069 0.109 RESID 250 (V): N 124.485 124.485 120.005 4.480 RESID 250 (V): HA 5.101 5.101 5.096 0.005 RESID 250 (V): CA 57.286 57.286 59.955 -2.669 RESID 250 (V): CB 30.926 30.926 33.957 -3.031 RESID 250 (V): H 9.034 9.034 8.640 0.394 RESID 251 (K): N 123.500 123.500 118.597 4.903 RESID 251 (K): HA 4.954 4.954 4.891 0.063 RESID 251 (K): CA 50.134 50.134 53.099 -2.965 RESID 251 (K): CB 31.500 31.500 32.497 -0.997 RESID 251 (K): H 8.909 8.909 8.946 -0.037 RESID 252 (P): HA 4.559 4.559 4.690 -0.131 RESID 252 (P): CA 61.000 61.000 63.652 -2.652 RESID 252 (P): CB 29.156 29.156 31.934 -2.778 RESID 253 (Y): N 124.363 124.363 126.633 -2.270 RESID 253 (Y): HA 4.433 4.433 4.565 -0.132 RESID 253 (Y): CA 56.244 56.244 57.761 -1.517 RESID 253 (Y): CB 37.156 37.156 40.191 -3.035 RESID 253 (Y): H 8.558 8.558 8.299 0.259 RESID 254 (V): HA 3.956 3.956 4.230 -0.274 RESID 254 (V): CA 58.105 58.105 61.342 -3.237 RESID 254 (V): CB 29.956 29.956 33.630 -3.674 N HA C CA CB H RESID 58 (E): 1.583 ----- ----- ----- ----- 0.451 RESID 59 (R): 0.720 ----- ----- ----- ----- -0.224 RESID 60 (V): 11.635 -0.361 ----- -2.442 -5.679 0.539 RESID 61 (E): 1.298 -0.115 ----- -2.008 -1.807 -0.401 RESID 62 (R): ----- ----- ----- ----- 3.088 ----- RESID 63 (Y): 1.974 0.675 ----- -4.304 0.146 1.090 RESID 64 (S): -2.998 ----- ----- ----- ----- 0.081 RESID 65 (R): 10.277 1.053 ----- -0.951 -0.940 0.385 RESID 66 (K): 2.582 -0.137 ----- -2.734 ----- 0.729 RESID 67 (V): 7.996 -0.380 ----- -2.374 -2.672 1.003 RESID 68 (F): 2.254 ----- ----- ----- -4.306 -1.308 RESID 69 (V): -1.237 0.508 ----- -2.992 -3.371 -0.761 RESID 70 (G): -4.676 ----- ----- ----- ----- 2.060 RESID 71 (G): 3.248 ----- ----- -2.964 ----- -0.878 RESID 72 (L): ----- -0.412 ----- -3.067 ----- ----- RESID 74 (P): ----- -0.003 ----- -2.187 ----- ----- RESID 75 (D): -0.011 -0.150 ----- -8.238 -3.676 -0.348 RESID 76 (I): 1.932 ----- ----- ----- -0.379 -1.004 RESID 77 (D): 5.651 0.533 ----- -6.407 -2.263 -0.356 RESID 78 (E): -1.273 -0.573 ----- 0.198 -1.207 0.645 RESID 79 (D): 0.583 0.033 ----- -3.318 -4.240 0.051 RESID 80 (E): 4.448 0.184 ----- -3.486 -2.877 0.062 RESID 81 (I): 10.334 -0.126 ----- 0.068 -2.728 1.063 RESID 82 (T): 0.743 -0.617 ----- 0.396 -3.491 0.403 RESID 83 (A): -0.593 -0.557 ----- -0.902 -4.453 1.067 RESID 84 (S): -0.432 -0.040 ----- -1.549 -3.594 0.344 RESID 85 (F): -3.725 -0.106 ----- -1.345 -0.558 -0.081 RESID 86 (R): -0.329 ----- ----- ----- -3.787 -0.177 RESID 87 (R): -0.028 0.003 ----- -3.991 -3.444 -0.441 RESID 88 (F): 2.143 -0.183 ----- -1.767 -5.417 0.205 RESID 89 (G): 5.224 ----- ----- -3.194 ----- 0.331 RESID 90 (P): ----- -0.346 ----- -2.607 -3.502 ----- RESID 91 (L): 4.258 -0.472 ----- -1.945 -5.404 0.040 RESID 92 (I): -1.009 -0.347 ----- -1.937 -3.912 -1.239 RESID 93 (V): 2.816 ----- ----- ----- -5.666 0.045 RESID 94 (D): 1.182 ----- ----- ----- -1.354 0.240 RESID 95 (W): -1.037 ----- ----- ----- ----- -0.094 RESID 98 (K): 1.916 -0.540 ----- 0.318 ----- 0.388 RESID 99 (A): ----- -0.012 ----- -1.728 -3.785 ----- RESID 100 (E): -2.807 0.087 ----- -3.120 ----- -0.736 RESID 104 (Y): 2.813 ----- ----- ----- ----- -0.818 RESID 105 (F): 0.501 0.338 ----- -4.299 -4.570 0.114 RESID 108 (K): 2.185 ----- ----- ----- ----- 0.407 RESID 110 (Y): -1.681 1.224 ----- -6.597 ----- -0.649 RESID 111 (A): -3.069 -0.051 ----- -4.138 -3.713 -0.064 RESID 112 (F): -0.513 -0.077 ----- -4.624 -4.195 0.607 RESID 113 (L): -1.550 -0.821 ----- -5.537 -5.312 -0.008 RESID 114 (L): 3.545 ----- ----- ----- -7.563 -0.099 RESID 115 (F): 5.254 0.310 ----- -0.769 -3.460 1.020 RESID 116 (Q): 4.062 -0.544 ----- -0.228 -3.581 -0.772 RESID 117 (D): -2.538 0.012 ----- -4.127 -1.911 0.585 RESID 118 (E): 4.405 -0.652 ----- -1.226 ----- 0.337 RESID 119 (S): 3.189 ----- ----- ----- -2.488 0.666 RESID 120 (S): 1.349 -0.465 ----- -1.855 -2.544 0.127 RESID 121 (V): 1.858 0.643 ----- -6.236 -3.115 -0.009 RESID 122 (Q): -3.222 -0.356 ----- -3.108 -3.119 -0.371 RESID 123 (A): -1.090 -0.004 ----- -2.656 -3.484 -0.305 RESID 124 (L): 6.493 -0.011 ----- -2.502 -3.763 0.430 RESID 125 (I): 4.403 -0.405 ----- -0.066 -3.539 0.944 RESID 126 (D): -2.012 -0.184 ----- -1.787 -4.204 0.671 RESID 127 (A): -1.737 -0.167 ----- -2.069 -0.793 0.053 RESID 128 (C): 0.077 -0.230 ----- 2.523 -3.686 -0.135 RESID 129 (I): 0.834 -0.171 ----- -2.728 -3.123 0.094 RESID 130 (E): 5.115 0.548 ----- -3.330 -4.658 0.074 RESID 131 (E): 3.122 -0.179 ----- -1.939 -2.440 0.333 RESID 132 (D): ----- -0.101 ----- -4.086 -3.651 ----- RESID 133 (G): -1.401 ----- ----- -2.679 ----- 0.971 RESID 134 (K): 3.842 -0.090 ----- -3.440 ----- 0.553 RESID 135 (L): 3.534 0.062 ----- -2.876 -4.492 0.298 RESID 136 (Y): -0.390 0.462 ----- -3.218 -2.382 0.463 RESID 137 (L): 0.917 ----- ----- ----- -3.097 -0.396 RESID 138 (C): 1.162 0.807 ----- -2.608 -3.101 -0.433 RESID 139 (V): -1.670 0.292 ----- -4.112 ----- 0.591 RESID 140 (S): 0.323 1.391 ----- -5.059 1.790 0.311 RESID 141 (S): 5.959 ----- ----- ----- ----- 1.675 RESID 142 (P): ----- -0.279 ----- -1.984 ----- ----- RESID 143 (T): -9.239 0.061 ----- -3.918 -2.109 -0.141 RESID 144 (I): 5.688 -0.169 ----- -1.642 -3.580 0.205 RESID 145 (K): 6.439 0.449 ----- -7.137 -3.008 -0.035 RESID 146 (D): 7.223 -0.824 ----- -1.465 -6.754 1.113 RESID 147 (K): -0.020 ----- ----- ----- ----- 0.396 RESID 148 (P): ----- ----- ----- ----- -3.735 ----- RESID 149 (V): 6.731 0.473 ----- -2.823 -4.644 0.215 RESID 150 (Q): 2.018 ----- ----- ----- -3.930 0.693 RESID 151 (I): 9.258 ----- ----- ----- -6.931 0.932 RESID 152 (R): 1.310 0.550 ----- -4.136 ----- 0.706 RESID 153 (P): ----- 0.574 ----- -3.939 -1.786 ----- RESID 154 (W): 1.824 0.242 ----- -3.065 ----- 2.536 RESID 155 (N): 6.878 -0.420 ----- -2.379 -4.870 0.197 RESID 156 (L): 1.835 -0.537 ----- -0.907 -1.964 0.263 RESID 157 (S): -5.490 -0.326 ----- -1.731 -4.198 0.122 RESID 158 (D): -1.252 -0.188 ----- -1.910 -5.082 -0.931 RESID 159 (S): -3.784 -0.037 ----- -3.033 -2.818 -0.900 RESID 160 (D): 3.161 0.276 ----- -1.604 -0.326 -0.278 RESID 161 (F): 2.876 ----- ----- ----- -5.007 0.263 RESID 162 (V): 5.686 -0.533 ----- -2.470 -6.377 0.560 RESID 163 (M): 3.988 -0.675 ----- -2.271 -2.517 -1.324 RESID 164 (D): -3.734 ----- ----- ----- -2.804 -0.301 RESID 166 (S): 1.977 0.410 ----- -2.298 ----- -0.010 RESID 167 (Q): -1.370 ----- ----- ----- -2.290 -0.626 RESID 168 (P): ----- 0.026 ----- -4.696 -2.851 ----- RESID 169 (L): -1.004 -0.653 ----- -2.341 -6.248 0.292 RESID 170 (D): 4.585 0.094 ----- -5.128 -4.428 -0.016 RESID 171 (P): ----- -0.040 ----- -2.648 ----- ----- RESID 172 (R): -1.409 -0.161 ----- -1.859 -3.460 -0.519 RESID 173 (K): 0.026 -0.892 ----- -2.804 -3.732 -0.362 RESID 174 (T): 0.470 0.623 ----- -3.953 -5.590 0.108 RESID 175 (I): -5.368 0.286 ----- -2.982 -5.332 0.301 RESID 176 (F): -3.036 -0.130 ----- -1.643 -4.660 0.726 RESID 177 (V): 9.013 ----- ----- ----- -5.950 0.319 RESID 178 (G): 3.996 ----- ----- -2.604 ----- 0.673 RESID 179 (G): 4.239 ----- ----- -2.522 ----- -0.423 RESID 180 (V): -0.997 -0.732 ----- -2.563 -3.491 -0.945 RESID 184 (L): 2.320 -0.602 ----- -1.274 -2.407 -0.544 RESID 185 (R): 5.860 0.627 ----- -3.777 ----- 0.559 RESID 186 (A): -1.049 -0.454 ----- -1.116 -4.417 0.240 RESID 187 (V): -2.967 0.346 ----- -5.631 -3.870 0.870 RESID 188 (E): 1.919 -0.313 ----- -3.492 ----- -1.767 RESID 189 (L): -1.466 -0.334 ----- -2.907 -4.065 -0.407 RESID 190 (A): -2.917 -0.400 ----- -2.247 -3.206 0.769 RESID 191 (M): -1.539 -0.286 ----- -1.955 -3.118 0.447 RESID 192 (I): 0.421 -0.157 ----- -2.489 -1.981 0.724 RESID 193 (M): -1.102 -0.130 ----- -2.639 -2.875 0.085 RESID 194 (D): 3.427 -0.654 ----- -0.225 -1.420 1.166 RESID 195 (R): 0.568 -0.320 ----- -1.232 -3.625 0.501 RESID 196 (L): -0.752 -0.396 ----- -1.329 -3.534 -0.504 RESID 197 (Y): -2.504 0.223 ----- -1.972 -0.092 0.402 RESID 198 (G): 3.210 ----- ----- -3.389 ----- 0.455 RESID 199 (G): -9.923 ----- ----- -0.409 ----- -0.724 RESID 200 (V): -3.701 -0.324 ----- -0.438 ----- 0.013 RESID 201 (C): -3.959 0.368 ----- -4.387 -3.396 0.417 RESID 202 (Y): 8.435 0.329 ----- -3.353 -1.919 0.231 RESID 203 (A): 5.847 ----- ----- ----- -1.639 0.500 RESID 204 (G): 0.654 ----- ----- -4.301 ----- 0.405 RESID 205 (I): 1.509 -0.981 ----- -4.111 -0.374 1.032 RESID 206 (D): 2.117 ----- ----- ----- -3.116 0.143 RESID 207 (T): 1.722 ----- ----- ----- 2.443 -0.026 RESID 208 (D): 0.022 ----- ----- ----- -4.374 0.728 RESID 209 (P): ----- -0.060 ----- -3.109 ----- ----- RESID 210 (E): -2.126 0.009 ----- -2.315 -2.513 -0.532 RESID 211 (L): 0.937 0.183 ----- -3.300 ----- 1.563 RESID 212 (K): 5.452 0.124 ----- -3.817 ----- 0.194 RESID 213 (Y): 4.535 ----- ----- ----- ----- -0.274 RESID 214 (P): ----- -0.219 ----- -0.829 ----- ----- RESID 215 (K): 0.048 0.391 ----- -2.989 -2.220 0.475 RESID 216 (G): 2.306 ----- ----- -2.898 ----- 0.013 RESID 217 (A): -0.310 0.339 ----- -2.921 -0.825 0.321 RESID 218 (G): -0.923 ----- ----- -1.225 ----- 0.796 RESID 219 (R): 1.360 0.416 ----- -3.114 -1.989 0.368 RESID 220 (V): -1.238 ----- ----- ----- -5.110 -0.350 RESID 221 (A): 6.375 -0.039 ----- -2.579 -3.122 0.323 RESID 222 (F): 1.545 0.632 ----- -3.219 -3.419 0.149 RESID 223 (S): -1.769 0.019 ----- -4.276 -2.398 1.514 RESID 224 (N): -2.811 0.073 ----- -3.517 -2.246 -0.592 RESID 226 (Q): -1.336 -0.300 ----- -1.666 -3.387 -0.527 RESID 227 (S): 5.147 -0.137 ----- -1.279 ----- 0.114 RESID 228 (Y): -3.939 -0.672 ----- -2.987 -3.292 -0.884 RESID 229 (I): 3.679 -0.010 ----- -3.712 -3.683 0.638 RESID 230 (A): 5.163 -0.349 ----- -1.770 -3.813 0.489 RESID 231 (A): 0.521 -0.470 ----- -2.041 -3.959 -0.045 RESID 232 (I): -0.445 -0.688 ----- -0.431 -3.372 0.417 RESID 233 (S): -0.298 -0.200 ----- -1.747 -4.044 0.079 RESID 234 (A): 2.485 -0.243 ----- -1.448 -4.430 -0.034 RESID 235 (R): -4.043 -0.270 ----- 0.316 -3.618 -0.984 RESID 236 (F): -1.570 0.376 ----- -3.547 -0.901 0.899 RESID 237 (V): -0.354 -0.067 ----- -3.667 0.220 0.563 RESID 238 (Q): 4.361 0.055 ----- -3.564 -3.660 -0.092 RESID 239 (L): 5.689 -0.385 ----- -2.174 -3.469 1.091 RESID 240 (Q): 6.036 0.907 ----- -4.542 -1.948 0.291 RESID 241 (H): 1.857 -0.155 ----- -1.955 -3.102 0.062 RESID 243 (E): ----- -0.152 ----- -2.723 ----- ----- RESID 244 (I): -0.120 ----- ----- ----- -4.435 0.753 RESID 245 (D): 4.199 0.505 ----- -2.673 -4.353 -0.002 RESID 246 (K): 2.413 0.048 ----- -4.112 -2.374 0.212 RESID 247 (R): 6.636 -0.155 ----- -2.482 -5.365 0.073 RESID 248 (V): 1.660 0.438 ----- -4.633 -5.805 0.408 RESID 249 (E): -1.993 0.066 ----- -3.262 -1.881 0.109 RESID 250 (V): 4.480 0.005 ----- -2.669 -3.031 0.394 RESID 251 (K): 4.903 0.063 ----- -2.965 -0.997 -0.037 RESID 252 (P): ----- -0.131 ----- -2.652 -2.778 ----- RESID 253 (Y): -2.270 -0.132 ----- -1.517 -3.035 0.259 RESID 254 (V): ----- -0.274 ----- -3.237 -3.674 ----- DATA CS_STAT_INFO N RMS: 3.826 ppm Count: 166 Average Difference: -1.347 +/- 3.592 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 160 Average Difference: 0.041 +/- 0.431 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: 3.082 ppm Count: 150 Average Difference: 2.682 +/- 1.523 ppm DATA CS_STAT_INFO CB RMS: 3.630 ppm Count: 140 Average Difference: 3.219 +/- 1.685 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 166 Average Difference: -0.170 +/- 0.630 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.468 35.468 39.209 -3.741 RESID 58 (E): N 120.363 120.363 118.805 1.558 RESID 58 (E): H 8.395 8.395 8.578 -0.183 RESID 59 (R): N 122.663 122.663 121.180 1.483 RESID 59 (R): H 8.325 8.325 8.514 -0.189 RESID 60 (V): N 123.499 123.499 120.765 2.734 RESID 60 (V): HA 4.104 4.104 4.050 0.054 RESID 60 (V): CA 58.633 58.633 62.979 -4.346 RESID 60 (V): CB 29.469 29.469 32.540 -3.071 RESID 60 (V): H 8.178 8.178 8.300 -0.122 RESID 61 (E): N 125.053 125.053 127.268 -2.215 RESID 61 (E): HA 4.227 4.227 4.528 -0.301 RESID 61 (E): CA 53.560 53.560 55.669 -2.110 RESID 61 (E): CB 27.328 27.328 31.188 -3.860 RESID 61 (E): H 8.409 8.409 8.474 -0.065 RESID 62 (R): CB 30.083 30.083 32.314 -2.231 RESID 63 (Y): N 119.617 119.617 117.381 2.236 RESID 63 (Y): HA 5.614 5.614 4.811 0.803 RESID 63 (Y): CA 53.400 53.400 57.283 -3.883 RESID 63 (Y): CB 39.590 39.590 41.780 -2.190 RESID 63 (Y): H 8.834 8.834 8.319 0.515 RESID 64 (S): N 111.147 111.147 116.979 -5.832 RESID 64 (S): H 8.671 8.671 8.416 0.255 RESID 65 (R): N 126.377 126.377 122.178 4.199 RESID 65 (R): HA 4.164 4.164 4.537 -0.373 RESID 65 (R): CA 56.006 56.006 57.135 -1.129 RESID 65 (R): CB 27.010 27.010 30.256 -3.246 RESID 65 (R): H 8.962 8.962 8.936 0.026 RESID 66 (K): N 120.363 120.363 119.813 0.550 RESID 66 (K): HA 5.252 5.252 5.358 -0.106 RESID 66 (K): CA 51.494 51.494 54.648 -3.154 RESID 66 (K): H 8.277 8.277 7.424 0.853 RESID 67 (V): N 127.169 127.169 118.634 8.535 RESID 67 (V): HA 4.381 4.381 4.801 -0.420 RESID 67 (V): CA 57.844 57.844 59.633 -1.789 RESID 67 (V): CB 32.834 32.834 35.690 -2.856 RESID 67 (V): H 9.393 9.393 8.269 1.124 RESID 68 (F): N 127.439 127.439 124.287 3.152 RESID 68 (F): CB 37.094 37.094 41.286 -4.192 RESID 68 (F): H 7.479 7.479 8.674 -1.195 RESID 69 (V): N 126.365 126.365 128.302 -1.937 RESID 69 (V): HA 5.053 5.053 4.757 0.296 RESID 69 (V): CA 56.056 56.056 58.857 -2.801 RESID 69 (V): CB 30.388 30.388 35.104 -4.716 RESID 69 (V): H 7.950 7.950 8.643 -0.693 RESID 70 (G): N 109.507 109.507 116.210 -6.703 RESID 70 (G): H 8.748 8.748 8.216 0.532 RESID 71 (G): N 110.130 110.130 111.411 -1.281 RESID 71 (G): CA 42.756 42.756 45.109 -2.353 RESID 71 (G): H 7.877 7.877 8.582 -0.705 RESID 72 (L): HA 3.982 3.982 4.724 -0.742 RESID 72 (L): CA 50.088 50.088 52.490 -2.402 RESID 74 (P): HA 4.334 4.334 4.371 -0.037 RESID 74 (P): CA 60.614 60.614 64.399 -3.785 RESID 75 (D): N 114.536 114.536 116.314 -1.778 RESID 75 (D): HA 3.994 3.994 4.641 -0.647 RESID 75 (D): CA 48.860 48.860 54.252 -5.392 RESID 75 (D): CB 35.751 35.751 41.521 -5.770 RESID 75 (D): H 8.300 8.300 8.404 -0.104 RESID 76 (I): N 118.839 118.839 115.757 3.082 RESID 76 (I): CB 38.025 38.025 40.761 -2.736 RESID 76 (I): H 6.946 6.946 7.576 -0.630 RESID 77 (D): N 124.806 124.806 117.243 7.563 RESID 77 (D): HA 4.970 4.970 4.591 0.379 RESID 77 (D): CA 48.440 48.440 52.652 -4.212 RESID 77 (D): CB 39.635 39.635 42.121 -2.486 RESID 77 (D): H 8.119 8.119 7.928 0.191 RESID 78 (E): N 117.942 117.942 119.775 -1.833 RESID 78 (E): HA 3.865 3.865 3.884 -0.019 RESID 78 (E): CA 57.450 57.450 59.602 -2.152 RESID 78 (E): CB 29.787 29.787 29.906 -0.119 RESID 78 (E): H 8.607 8.607 8.249 0.358 RESID 79 (D): N 122.190 122.190 119.421 2.769 RESID 79 (D): HA 4.441 4.441 4.420 0.021 RESID 79 (D): CA 54.640 54.640 57.137 -2.497 RESID 79 (D): CB 36.730 36.730 40.985 -4.255 RESID 79 (D): H 8.580 8.580 8.609 -0.029 RESID 80 (E): N 123.463 123.463 119.887 3.576 RESID 80 (E): HA 4.251 4.251 4.192 0.059 RESID 80 (E): CA 55.610 55.610 58.919 -3.309 RESID 80 (E): CB 26.515 26.515 29.430 -2.915 RESID 80 (E): H 8.601 8.601 8.143 0.458 RESID 81 (I): N 122.290 122.290 119.247 3.043 RESID 81 (I): HA 3.592 3.592 3.928 -0.336 RESID 81 (I): CA 63.689 63.689 64.669 -0.980 RESID 81 (I): CB 35.100 35.100 37.962 -2.862 RESID 81 (I): H 8.857 8.857 7.597 1.260 RESID 82 (T): N 116.051 116.051 114.796 1.255 RESID 82 (T): HA 3.669 3.669 4.128 -0.459 RESID 82 (T): CA 65.000 65.000 65.578 -0.578 RESID 82 (T): CB 65.353 65.353 68.735 -3.382 RESID 82 (T): H 8.528 8.528 7.901 0.627 RESID 83 (A): N 121.471 121.471 121.183 0.288 RESID 83 (A): HA 4.019 4.019 4.526 -0.507 RESID 83 (A): CA 51.995 51.995 53.296 -1.301 RESID 83 (A): CB 15.133 15.133 19.013 -3.880 RESID 83 (A): H 8.349 8.349 7.396 0.953 RESID 84 (S): N 113.400 113.400 114.542 -1.142 RESID 84 (S): HA 4.223 4.223 4.232 -0.009 RESID 84 (S): CA 58.724 58.724 60.880 -2.156 RESID 84 (S): CB 60.389 60.389 63.743 -3.354 RESID 84 (S): H 7.833 7.833 7.408 0.425 RESID 85 (F): N 114.599 114.599 117.639 -3.040 RESID 85 (F): HA 4.963 4.963 4.984 -0.021 RESID 85 (F): CA 55.880 55.880 58.039 -2.159 RESID 85 (F): CB 38.832 38.832 40.001 -1.169 RESID 85 (F): H 7.496 7.496 7.666 -0.170 RESID 86 (R): N 121.909 121.909 121.447 0.462 RESID 86 (R): CB 25.880 25.880 29.651 -3.771 RESID 86 (R): H 8.271 8.271 8.074 0.197 RESID 87 (R): N 117.880 117.880 117.952 -0.072 RESID 87 (R): HA 4.050 4.050 3.923 0.127 RESID 87 (R): CA 54.220 54.220 57.424 -3.204 RESID 87 (R): CB 25.306 25.306 29.142 -3.836 RESID 87 (R): H 7.910 7.910 8.133 -0.223 RESID 88 (F): N 118.900 118.900 114.433 4.467 RESID 88 (F): HA 4.562 4.562 4.794 -0.232 RESID 88 (F): CA 55.800 55.800 57.721 -1.921 RESID 88 (F): CB 35.200 35.200 40.651 -5.451 RESID 88 (F): H 7.683 7.683 7.636 0.047 RESID 89 (G): N 110.827 110.827 105.929 4.898 RESID 89 (G): CA 41.556 41.556 44.564 -3.008 RESID 89 (G): H 7.753 7.753 7.305 0.448 RESID 90 (P): HA 4.343 4.343 4.553 -0.210 RESID 90 (P): CA 60.550 60.550 63.450 -2.900 RESID 90 (P): CB 29.152 29.152 31.922 -2.770 RESID 91 (L): N 121.283 121.283 118.365 2.918 RESID 91 (L): HA 5.067 5.067 4.666 0.401 RESID 91 (L): CA 52.156 52.156 52.372 -0.216 RESID 91 (L): CB 40.629 40.629 44.859 -4.230 RESID 91 (L): H 8.126 8.126 7.973 0.153 RESID 92 (I): N 116.247 116.247 113.461 2.786 RESID 92 (I): HA 4.364 4.364 4.567 -0.203 RESID 92 (I): CA 56.826 56.826 59.639 -2.813 RESID 92 (I): CB 38.677 38.677 41.017 -2.341 RESID 92 (I): H 7.710 7.710 8.376 -0.666 RESID 93 (V): N 123.750 123.750 120.624 3.126 RESID 93 (V): CB 30.370 30.370 34.209 -3.839 RESID 93 (V): H 8.546 8.546 8.355 0.191 RESID 94 (D): N 125.735 125.735 126.454 -0.719 RESID 94 (D): CB 43.406 43.406 46.016 -2.610 RESID 94 (D): H 9.225 9.225 9.155 0.070 RESID 95 (W): N 117.467 117.467 115.630 1.837 RESID 95 (W): H 7.707 7.707 7.796 -0.089 RESID 98 (K): N 123.557 123.557 122.213 1.344 RESID 98 (K): HA 3.705 3.705 3.889 -0.184 RESID 98 (K): CA 57.056 57.056 56.703 0.353 RESID 98 (K): H 7.822 7.822 7.468 0.354 RESID 99 (A): HA 4.117 4.117 4.497 -0.380 RESID 99 (A): CA 50.970 50.970 51.517 -0.548 RESID 99 (A): CB 15.188 15.188 19.286 -4.098 RESID 100 (E): N 116.700 116.700 117.110 -0.410 RESID 100 (E): HA 4.198 4.198 3.766 0.432 RESID 100 (E): CA 54.314 54.314 58.333 -4.019 RESID 100 (E): H 8.119 8.119 8.731 -0.612 RESID 104 (Y): N 122.500 122.500 118.530 3.970 RESID 104 (Y): H 8.486 8.486 8.764 -0.278 RESID 105 (F): N 118.022 118.022 118.445 -0.423 RESID 105 (F): HA 5.030 5.030 4.747 0.283 RESID 105 (F): CA 50.300 50.300 54.995 -4.695 RESID 105 (F): CB 37.016 37.016 40.739 -3.723 RESID 105 (F): H 7.588 7.588 8.087 -0.499 RESID 108 (K): N 117.363 117.363 114.898 2.465 RESID 108 (K): H 8.111 8.111 7.921 0.190 RESID 110 (Y): N 115.171 115.171 117.200 -2.029 RESID 110 (Y): HA 5.311 5.311 4.583 0.728 RESID 110 (Y): CA 51.644 51.644 55.807 -4.163 RESID 110 (Y): H 7.051 7.051 7.221 -0.170 RESID 111 (A): N 118.700 118.700 121.313 -2.613 RESID 111 (A): HA 4.326 4.326 4.406 -0.080 RESID 111 (A): CA 47.220 47.220 50.938 -3.718 RESID 111 (A): CB 19.236 19.236 22.614 -3.378 RESID 111 (A): H 8.436 8.436 8.466 -0.030 RESID 112 (F): N 114.117 114.117 114.401 -0.284 RESID 112 (F): HA 5.427 5.427 5.342 0.085 RESID 112 (F): CA 52.500 52.500 57.057 -4.557 RESID 112 (F): CB 38.500 38.500 42.848 -4.348 RESID 112 (F): H 9.209 9.209 8.452 0.757 RESID 113 (L): N 120.873 120.873 121.702 -0.829 RESID 113 (L): HA 4.370 4.370 5.077 -0.707 RESID 113 (L): CA 49.200 49.200 54.307 -5.107 RESID 113 (L): CB 38.310 38.310 43.851 -5.541 RESID 113 (L): H 9.245 9.245 8.942 0.303 RESID 114 (L): N 124.400 124.400 121.187 3.213 RESID 114 (L): CB 37.230 37.230 45.244 -8.014 RESID 114 (L): H 8.883 8.883 8.786 0.097 RESID 115 (F): N 124.600 124.600 119.832 4.768 RESID 115 (F): HA 5.162 5.162 4.972 0.190 RESID 115 (F): CA 56.500 56.500 57.492 -0.992 RESID 115 (F): CB 36.456 36.456 43.348 -6.892 RESID 115 (F): H 8.607 8.607 8.896 -0.289 RESID 116 (Q): N 121.736 121.736 118.660 3.076 RESID 116 (Q): HA 3.997 3.997 4.630 -0.633 RESID 116 (Q): CA 55.601 55.601 56.224 -0.623 RESID 116 (Q): CB 26.912 26.912 30.326 -3.414 RESID 116 (Q): H 8.183 8.183 9.213 -1.030 RESID 117 (D): N 117.409 117.409 119.262 -1.853 RESID 117 (D): HA 5.042 5.042 4.925 0.117 RESID 117 (D): CA 49.600 49.600 53.099 -3.499 RESID 117 (D): CB 41.779 41.779 43.169 -1.390 RESID 117 (D): H 8.982 8.982 8.218 0.764 RESID 118 (E): N 125.844 125.844 123.394 2.450 RESID 118 (E): HA 3.825 3.825 4.303 -0.478 RESID 118 (E): CA 57.140 57.140 58.039 -0.899 RESID 118 (E): H 9.323 9.323 8.903 0.420 RESID 119 (S): N 115.927 115.927 114.735 1.192 RESID 119 (S): CB 60.690 60.690 62.967 -2.277 RESID 119 (S): H 8.950 8.950 8.981 -0.031 RESID 120 (S): N 119.663 119.663 117.424 2.239 RESID 120 (S): HA 4.149 4.149 4.498 -0.349 RESID 120 (S): CA 58.700 58.700 60.776 -2.076 RESID 120 (S): CB 60.644 60.644 63.162 -2.518 RESID 120 (S): H 7.714 7.714 8.001 -0.287 RESID 121 (V): N 120.000 120.000 117.103 2.897 RESID 121 (V): HA 4.155 4.155 3.336 0.819 RESID 121 (V): CA 58.606 58.606 64.600 -5.994 RESID 121 (V): CB 27.800 27.800 31.166 -3.366 RESID 121 (V): H 7.434 7.434 7.152 0.282 RESID 122 (Q): N 117.037 117.037 120.145 -3.108 RESID 122 (Q): HA 3.693 3.693 3.756 -0.063 RESID 122 (Q): CA 55.360 55.360 58.148 -2.788 RESID 122 (Q): CB 25.100 25.100 28.109 -3.009 RESID 122 (Q): H 7.202 7.202 7.524 -0.322 RESID 123 (A): N 120.136 120.136 121.285 -1.149 RESID 123 (A): HA 4.127 4.127 4.133 -0.006 RESID 123 (A): CA 51.920 51.920 54.556 -2.636 RESID 123 (A): CB 15.072 15.072 18.519 -3.447 RESID 123 (A): H 7.235 7.235 7.543 -0.308 RESID 124 (L): N 120.600 120.600 114.914 5.686 RESID 124 (L): HA 2.672 2.672 2.751 -0.079 RESID 124 (L): CA 54.105 54.105 56.885 -2.780 RESID 124 (L): CB 37.712 37.712 41.435 -3.723 RESID 124 (L): H 7.532 7.532 7.269 0.263 RESID 125 (I): N 120.369 120.369 117.118 3.251 RESID 125 (I): HA 3.446 3.446 3.934 -0.488 RESID 125 (I): CA 62.644 62.644 63.086 -0.442 RESID 125 (I): CB 34.600 34.600 38.182 -3.582 RESID 125 (I): H 8.089 8.089 7.248 0.841 RESID 126 (D): N 118.733 118.733 120.102 -1.369 RESID 126 (D): HA 4.359 4.359 4.578 -0.219 RESID 126 (D): CA 53.444 53.444 54.994 -1.550 RESID 126 (D): CB 37.500 37.500 41.786 -4.286 RESID 126 (D): H 8.172 8.172 7.494 0.678 RESID 127 (A): N 120.815 120.815 122.726 -1.911 RESID 127 (A): HA 4.473 4.473 4.627 -0.154 RESID 127 (A): CA 49.200 49.200 51.622 -2.422 RESID 127 (A): CB 17.602 17.602 18.680 -1.079 RESID 127 (A): H 7.514 7.514 7.565 -0.051 RESID 128 (C): N 116.900 116.900 117.030 -0.130 RESID 128 (C): HA 4.559 4.559 5.202 -0.643 RESID 128 (C): CA 58.550 58.550 56.402 2.148 RESID 128 (C): CB 26.751 26.751 30.192 -3.441 RESID 128 (C): H 7.384 7.384 7.414 -0.030 RESID 129 (I): N 121.600 121.600 120.825 0.775 RESID 129 (I): HA 4.309 4.309 4.424 -0.115 RESID 129 (I): CA 57.200 57.200 60.168 -2.968 RESID 129 (I): CB 36.637 36.637 39.105 -2.468 RESID 129 (I): H 9.127 9.127 8.914 0.213 RESID 130 (E): N 127.148 127.148 121.280 5.868 RESID 130 (E): HA 5.464 5.464 5.036 0.428 RESID 130 (E): CA 51.462 51.462 54.376 -2.914 RESID 130 (E): CB 28.314 28.314 32.780 -4.466 RESID 130 (E): H 8.508 8.508 8.327 0.181 RESID 131 (E): N 127.311 127.311 120.278 7.033 RESID 131 (E): HA 4.571 4.571 4.674 -0.103 RESID 131 (E): CA 52.800 52.800 55.775 -2.975 RESID 131 (E): CB 29.552 29.552 30.088 -0.536 RESID 131 (E): H 9.245 9.245 8.867 0.378 RESID 132 (D): HA 4.324 4.324 4.320 0.004 RESID 132 (D): CA 52.216 52.216 55.577 -3.361 RESID 132 (D): CB 36.975 36.975 40.319 -3.344 RESID 133 (G): N 104.248 104.248 103.734 0.514 RESID 133 (G): CA 42.443 42.443 45.135 -2.692 RESID 133 (G): H 8.909 8.909 8.039 0.870 RESID 134 (K): N 122.392 122.392 119.116 3.276 RESID 134 (K): HA 4.450 4.450 4.749 -0.299 RESID 134 (K): CA 51.844 51.844 54.149 -2.305 RESID 134 (K): H 7.931 7.931 7.523 0.408 RESID 135 (L): N 121.990 121.990 118.820 3.170 RESID 135 (L): HA 5.127 5.127 5.219 -0.092 RESID 135 (L): CA 50.294 50.294 52.889 -2.595 RESID 135 (L): CB 40.538 40.538 43.730 -3.192 RESID 135 (L): H 8.178 8.178 8.173 0.005 RESID 136 (Y): N 117.324 117.324 118.943 -1.619 RESID 136 (Y): HA 5.830 5.830 5.370 0.460 RESID 136 (Y): CA 53.600 53.600 56.305 -2.705 RESID 136 (Y): CB 40.320 40.320 43.047 -2.728 RESID 136 (Y): H 9.047 9.047 8.992 0.055 RESID 137 (L): N 122.045 122.045 123.161 -1.116 RESID 137 (L): CB 43.737 43.737 46.530 -2.793 RESID 137 (L): H 8.794 8.794 9.147 -0.353 RESID 138 (C): N 121.348 121.348 125.786 -4.438 RESID 138 (C): HA 5.147 5.147 4.443 0.704 RESID 138 (C): CA 56.522 56.522 59.688 -3.166 RESID 138 (C): CB 25.346 25.346 28.854 -3.508 RESID 138 (C): H 8.407 8.407 8.817 -0.410 RESID 139 (V): N 117.725 117.725 122.796 -5.071 RESID 139 (V): HA 4.510 4.510 4.262 0.248 RESID 139 (V): CA 56.660 56.660 60.918 -4.258 RESID 139 (V): H 8.569 8.569 7.834 0.735 RESID 140 (S): N 115.876 115.876 117.537 -1.661 RESID 140 (S): HA 5.462 5.462 3.984 1.478 RESID 140 (S): CA 54.160 54.160 59.008 -4.848 RESID 140 (S): CB 63.074 63.074 62.390 0.684 RESID 140 (S): H 8.381 8.381 8.102 0.279 RESID 141 (S): N 122.830 122.830 118.051 4.779 RESID 141 (S): H 9.421 9.421 8.365 1.056 RESID 142 (P): HA 4.274 4.274 4.426 -0.152 RESID 142 (P): CA 62.400 62.400 64.219 -1.819 RESID 143 (T): N 103.085 103.085 110.684 -7.599 RESID 143 (T): HA 4.402 4.402 4.416 -0.014 RESID 143 (T): CA 58.600 58.600 61.653 -3.053 RESID 143 (T): CB 67.656 67.656 69.507 -1.851 RESID 143 (T): H 7.621 7.621 7.937 -0.316 RESID 144 (I): N 125.180 125.180 117.438 7.742 RESID 144 (I): HA 4.304 4.304 4.359 -0.055 RESID 144 (I): CA 57.040 57.040 59.734 -2.694 RESID 144 (I): CB 36.000 36.000 39.306 -3.306 RESID 144 (I): H 7.588 7.588 7.499 0.089 RESID 145 (K): N 125.600 125.600 119.401 6.199 RESID 145 (K): HA 4.526 4.526 4.564 -0.038 RESID 145 (K): CA 51.000 51.000 56.086 -5.086 RESID 145 (K): CB 29.939 29.939 33.284 -3.345 RESID 145 (K): H 8.381 8.381 8.248 0.133 RESID 146 (D): N 123.190 123.190 116.688 6.502 RESID 146 (D): HA 3.844 3.844 4.647 -0.803 RESID 146 (D): CA 52.156 52.156 53.542 -1.386 RESID 146 (D): CB 36.184 36.184 40.210 -4.026 RESID 146 (D): H 8.848 8.848 8.026 0.822 RESID 147 (K): N 122.837 122.837 120.876 1.961 RESID 147 (K): H 8.767 8.767 7.739 1.028 RESID 148 (P): CB 28.212 28.212 31.856 -3.644 RESID 149 (V): N 124.051 124.051 118.629 5.422 RESID 149 (V): HA 5.130 5.130 4.432 0.698 RESID 149 (V): CA 56.522 56.522 61.608 -5.086 RESID 149 (V): CB 29.926 29.926 32.474 -2.549 RESID 149 (V): H 9.184 9.184 8.575 0.609 RESID 150 (Q): N 124.542 124.542 126.233 -1.691 RESID 150 (Q): CB 26.000 26.000 31.116 -5.116 RESID 150 (Q): H 8.712 8.712 8.082 0.630 RESID 151 (I): N 128.463 128.463 123.661 4.802 RESID 151 (I): CB 34.800 34.800 41.083 -6.282 RESID 151 (I): H 8.605 8.605 8.722 -0.117 RESID 152 (R): N 125.470 125.470 124.329 1.141 RESID 152 (R): HA 5.306 5.306 4.949 0.357 RESID 152 (R): CA 49.760 49.760 53.768 -4.008 RESID 152 (R): H 9.426 9.426 8.888 0.538 RESID 153 (P): HA 5.169 5.169 4.483 0.686 RESID 153 (P): CA 58.800 58.800 62.557 -3.757 RESID 153 (P): CB 30.312 30.312 32.559 -2.247 RESID 154 (W): N 124.495 124.495 122.318 2.177 RESID 154 (W): HA 5.136 5.136 4.855 0.281 RESID 154 (W): CA 53.100 53.100 56.749 -3.649 RESID 154 (W): H 10.817 10.817 8.237 2.580 RESID 155 (N): N 128.500 128.500 121.214 7.286 RESID 155 (N): HA 4.526 4.526 4.534 -0.008 RESID 155 (N): CA 49.280 49.280 51.853 -2.573 RESID 155 (N): CB 35.330 35.330 40.189 -4.859 RESID 155 (N): H 8.287 8.287 7.517 0.770 RESID 156 (L): N 124.100 124.100 120.311 3.789 RESID 156 (L): HA 4.241 4.241 4.564 -0.323 RESID 156 (L): CA 53.940 53.940 54.780 -0.840 RESID 156 (L): CB 38.056 38.056 43.209 -5.153 RESID 156 (L): H 8.416 8.416 8.413 0.003 RESID 157 (S): N 112.800 112.800 110.664 2.136 RESID 157 (S): HA 4.323 4.323 4.266 0.057 RESID 157 (S): CA 57.180 57.180 59.905 -2.725 RESID 157 (S): CB 59.800 59.800 63.279 -3.479 RESID 157 (S): H 8.655 8.655 8.822 -0.167 RESID 158 (D): N 119.308 119.308 116.098 3.210 RESID 158 (D): HA 4.976 4.976 4.896 0.080 RESID 158 (D): CA 52.200 52.200 53.681 -1.482 RESID 158 (D): CB 37.330 37.330 40.951 -3.621 RESID 158 (D): H 7.825 7.825 8.356 -0.531 RESID 159 (S): N 111.663 111.663 115.479 -3.816 RESID 159 (S): HA 4.532 4.532 4.589 -0.057 RESID 159 (S): CA 57.400 57.400 61.079 -3.679 RESID 159 (S): CB 61.000 61.000 63.833 -2.833 RESID 159 (S): H 7.715 7.715 8.425 -0.710 RESID 160 (D): N 118.997 118.997 116.136 2.861 RESID 160 (D): HA 5.342 5.342 4.995 0.347 RESID 160 (D): CA 51.400 51.400 53.112 -1.712 RESID 160 (D): CB 43.560 43.560 43.919 -0.359 RESID 160 (D): H 7.428 7.428 7.749 -0.321 RESID 161 (F): N 120.784 120.784 118.092 2.692 RESID 161 (F): CB 38.388 38.388 43.211 -4.823 RESID 161 (F): H 8.805 8.805 8.540 0.265 RESID 162 (V): N 128.592 128.592 123.919 4.673 RESID 162 (V): HA 3.926 3.926 4.275 -0.349 RESID 162 (V): CA 58.800 58.800 61.434 -2.634 RESID 162 (V): CB 28.600 28.600 34.439 -5.839 RESID 162 (V): H 8.126 8.126 7.645 0.481 RESID 163 (M): N 127.730 127.730 126.115 1.615 RESID 163 (M): HA 3.923 3.923 4.527 -0.604 RESID 163 (M): CA 53.600 53.600 55.605 -2.006 RESID 163 (M): CB 31.680 31.680 33.912 -2.232 RESID 163 (M): H 7.323 7.323 8.517 -1.194 RESID 164 (D): N 116.137 116.137 118.600 -2.463 RESID 164 (D): CB 38.550 38.550 42.144 -3.594 RESID 164 (D): H 7.829 7.829 7.990 -0.161 RESID 166 (S): N 115.763 115.763 114.540 1.223 RESID 166 (S): HA 4.296 4.296 4.503 -0.207 RESID 166 (S): CA 56.444 56.444 58.315 -1.871 RESID 166 (S): H 8.412 8.412 8.414 -0.002 RESID 167 (Q): N 120.474 120.474 121.257 -0.783 RESID 167 (Q): CB 26.384 26.384 30.977 -4.593 RESID 167 (Q): H 7.057 7.057 7.675 -0.618 RESID 168 (P): HA 4.298 4.298 4.511 -0.213 RESID 168 (P): CA 58.851 58.851 62.778 -3.926 RESID 168 (P): CB 29.022 29.022 32.736 -3.714 RESID 169 (L): N 122.858 122.858 119.561 3.297 RESID 169 (L): HA 3.880 3.880 4.586 -0.706 RESID 169 (L): CA 51.825 51.825 54.072 -2.247 RESID 169 (L): CB 37.644 37.644 43.535 -5.891 RESID 169 (L): H 8.276 8.276 8.130 0.145 RESID 170 (D): N 125.147 125.147 120.719 4.428 RESID 170 (D): HA 5.034 5.034 4.976 0.058 RESID 170 (D): CA 46.658 46.658 52.193 -5.535 RESID 170 (D): CB 39.500 39.500 43.773 -4.273 RESID 170 (D): H 8.526 8.526 8.570 -0.044 RESID 171 (P): HA 4.185 4.185 4.305 -0.120 RESID 171 (P): CA 61.991 61.991 64.413 -2.422 RESID 172 (R): N 114.400 114.400 116.017 -1.617 RESID 172 (R): HA 4.151 4.151 4.100 0.051 RESID 172 (R): CA 54.264 54.264 55.944 -1.680 RESID 172 (R): CB 26.100 26.100 29.285 -3.185 RESID 172 (R): H 8.021 8.021 8.217 -0.196 RESID 173 (K): N 116.709 116.709 117.204 -0.495 RESID 173 (K): HA 3.399 3.399 4.136 -0.737 RESID 173 (K): CA 52.241 52.241 55.210 -2.969 RESID 173 (K): CB 30.412 30.412 34.110 -3.698 RESID 173 (K): H 7.503 7.503 7.779 -0.276 RESID 174 (T): N 116.000 116.000 115.527 0.473 RESID 174 (T): HA 5.575 5.575 5.148 0.427 RESID 174 (T): CA 58.370 58.370 62.033 -3.663 RESID 174 (T): CB 66.440 66.440 71.668 -5.228 RESID 174 (T): H 7.021 7.021 7.289 -0.268 RESID 175 (I): N 118.745 118.745 124.253 -5.508 RESID 175 (I): HA 5.235 5.235 4.866 0.369 RESID 175 (I): CA 56.456 56.456 59.378 -2.922 RESID 175 (I): CB 36.360 36.360 41.301 -4.941 RESID 175 (I): H 9.553 9.553 9.231 0.322 RESID 176 (F): N 123.502 123.502 127.818 -4.316 RESID 176 (F): HA 5.018 5.018 4.938 0.080 RESID 176 (F): CA 53.856 53.856 56.092 -2.236 RESID 176 (F): CB 38.872 38.872 42.670 -3.798 RESID 176 (F): H 9.532 9.532 8.742 0.790 RESID 177 (V): N 126.300 126.300 122.122 4.178 RESID 177 (V): CB 29.400 29.400 35.948 -6.548 RESID 177 (V): H 8.203 8.203 7.791 0.412 RESID 178 (G): N 113.435 113.435 110.640 2.795 RESID 178 (G): CA 41.712 41.712 44.033 -2.321 RESID 178 (G): H 9.187 9.187 8.513 0.674 RESID 179 (G): N 110.967 110.967 109.988 0.979 RESID 179 (G): CA 42.900 42.900 45.080 -2.180 RESID 179 (G): H 8.183 8.183 8.746 -0.563 RESID 180 (V): N 119.877 119.877 118.301 1.576 RESID 180 (V): HA 3.369 3.369 4.193 -0.824 RESID 180 (V): CA 57.674 57.674 60.300 -2.626 RESID 180 (V): CB 29.469 29.469 31.308 -1.839 RESID 180 (V): H 6.851 6.851 7.674 -0.823 RESID 184 (L): N 120.827 120.827 121.847 -1.020 RESID 184 (L): HA 3.971 3.971 4.074 -0.103 RESID 184 (L): CA 53.100 53.100 55.800 -2.700 RESID 184 (L): CB 39.912 39.912 42.648 -2.736 RESID 184 (L): H 7.551 7.551 7.399 0.152 RESID 185 (R): N 123.737 123.737 116.213 7.524 RESID 185 (R): HA 4.535 4.535 3.800 0.735 RESID 185 (R): CA 52.600 52.600 56.410 -3.810 RESID 185 (R): H 8.489 8.489 7.668 0.821 RESID 186 (A): N 125.300 125.300 127.547 -2.247 RESID 186 (A): HA 3.637 3.637 4.029 -0.392 RESID 186 (A): CA 53.700 53.700 55.013 -1.312 RESID 186 (A): CB 14.628 14.628 19.029 -4.401 RESID 186 (A): H 8.729 8.729 8.270 0.459 RESID 187 (V): N 115.513 115.513 118.551 -3.038 RESID 187 (V): HA 3.045 3.045 2.715 0.330 RESID 187 (V): CA 60.352 60.352 65.228 -4.877 RESID 187 (V): CB 27.370 27.370 30.719 -3.349 RESID 187 (V): H 8.821 8.821 7.678 1.143 RESID 188 (E): N 120.347 120.347 117.889 2.458 RESID 188 (E): HA 3.681 3.681 4.055 -0.374 RESID 188 (E): CA 55.270 55.270 58.398 -3.128 RESID 188 (E): H 6.242 6.242 8.197 -1.955 RESID 189 (L): N 119.337 119.337 121.151 -1.814 RESID 189 (L): HA 3.778 3.778 4.132 -0.354 RESID 189 (L): CA 54.688 54.688 57.764 -3.075 RESID 189 (L): CB 37.744 37.744 41.661 -3.917 RESID 189 (L): H 7.636 7.636 8.248 -0.612 RESID 190 (A): N 118.085 118.085 121.032 -2.947 RESID 190 (A): HA 3.663 3.663 4.102 -0.439 RESID 190 (A): CA 52.445 52.445 54.785 -2.340 RESID 190 (A): CB 15.400 15.400 18.630 -3.230 RESID 190 (A): H 8.230 8.230 7.442 0.788 RESID 191 (M): N 115.808 115.808 117.485 -1.677 RESID 191 (M): HA 3.965 3.965 4.279 -0.314 RESID 191 (M): CA 55.656 55.656 57.748 -2.092 RESID 191 (M): CB 28.888 28.888 32.185 -3.297 RESID 191 (M): H 7.938 7.938 7.480 0.458 RESID 192 (I): N 120.537 120.537 119.955 0.582 RESID 192 (I): HA 3.637 3.637 3.870 -0.233 RESID 192 (I): CA 62.175 62.175 64.787 -2.612 RESID 192 (I): CB 35.991 35.991 38.022 -2.031 RESID 192 (I): H 8.304 8.304 7.631 0.673 RESID 193 (M): N 115.619 115.619 117.696 -2.077 RESID 193 (M): HA 4.426 4.426 4.485 -0.059 RESID 193 (M): CA 54.156 54.156 57.351 -3.195 RESID 193 (M): CB 28.556 28.556 31.488 -2.932 RESID 193 (M): H 7.742 7.742 7.727 0.015 RESID 194 (D): N 122.357 122.357 119.246 3.111 RESID 194 (D): HA 4.329 4.329 4.721 -0.392 RESID 194 (D): CA 55.200 55.200 56.556 -1.356 RESID 194 (D): CB 39.850 39.850 41.070 -1.220 RESID 194 (D): H 8.895 8.895 7.891 1.004 RESID 195 (R): N 118.759 118.759 117.862 0.897 RESID 195 (R): HA 4.030 4.030 4.331 -0.301 RESID 195 (R): CA 55.629 55.629 57.272 -1.643 RESID 195 (R): CB 26.909 26.909 30.325 -3.416 RESID 195 (R): H 7.901 7.901 7.389 0.512 RESID 196 (L): N 117.379 117.379 118.355 -0.976 RESID 196 (L): HA 3.876 3.876 4.242 -0.366 RESID 196 (L): CA 54.184 54.184 55.220 -1.036 RESID 196 (L): CB 39.517 39.517 41.859 -2.342 RESID 196 (L): H 7.296 7.296 8.037 -0.741 RESID 197 (Y): N 114.500 114.500 116.082 -1.582 RESID 197 (Y): HA 4.883 4.883 4.635 0.248 RESID 197 (Y): CA 54.949 54.949 58.399 -3.450 RESID 197 (Y): CB 39.000 39.000 40.363 -1.363 RESID 197 (Y): H 8.043 8.043 7.729 0.314 RESID 198 (G): N 110.963 110.963 107.554 3.409 RESID 198 (G): CA 41.400 41.400 45.477 -4.077 RESID 198 (G): H 8.175 8.175 8.120 0.055 RESID 199 (G): N 99.575 99.575 106.128 -6.553 RESID 199 (G): CA 44.301 44.301 45.329 -1.028 RESID 199 (G): H 7.858 7.858 8.318 -0.460 RESID 200 (V): N 121.490 121.490 118.517 2.973 RESID 200 (V): HA 3.786 3.786 3.782 0.004 RESID 200 (V): CA 61.540 61.540 63.135 -1.595 RESID 200 (V): H 8.190 8.190 7.574 0.616 RESID 201 (C): N 120.400 120.400 122.683 -2.283 RESID 201 (C): HA 5.031 5.031 4.694 0.337 RESID 201 (C): CA 53.600 53.600 58.001 -4.401 RESID 201 (C): CB 26.706 26.706 30.777 -4.071 RESID 201 (C): H 9.276 9.276 8.716 0.560 RESID 202 (Y): N 127.221 127.221 120.858 6.363 RESID 202 (Y): HA 5.293 5.293 4.804 0.489 RESID 202 (Y): CA 54.200 54.200 57.249 -3.049 RESID 202 (Y): CB 39.700 39.700 41.954 -2.254 RESID 202 (Y): H 7.854 7.854 7.951 -0.097 RESID 203 (A): N 128.063 128.063 123.179 4.884 RESID 203 (A): CB 20.893 20.893 22.540 -1.647 RESID 203 (A): H 8.249 8.249 7.522 0.727 RESID 204 (G): N 106.826 106.826 106.069 0.757 RESID 204 (G): CA 41.300 41.300 45.672 -4.372 RESID 204 (G): H 8.896 8.896 8.328 0.568 RESID 205 (I): N 121.973 121.973 120.388 1.585 RESID 205 (I): HA 3.636 3.636 4.539 -0.903 RESID 205 (I): CA 53.824 53.824 57.920 -4.096 RESID 205 (I): CB 36.219 36.219 35.674 0.545 RESID 205 (I): H 8.983 8.983 8.344 0.639 RESID 206 (D): N 129.096 129.096 127.419 1.677 RESID 206 (D): CB 37.356 37.356 40.488 -3.132 RESID 206 (D): H 8.867 8.867 8.368 0.499 RESID 207 (T): N 112.733 112.733 115.618 -2.885 RESID 207 (T): CB 69.138 69.138 67.016 2.122 RESID 207 (T): H 8.198 8.198 7.904 0.294 RESID 208 (D): N 122.752 122.752 123.365 -0.613 RESID 208 (D): CB 38.600 38.600 42.859 -4.259 RESID 208 (D): H 8.705 8.705 8.270 0.435 RESID 209 (P): HA 4.385 4.385 4.410 -0.025 RESID 209 (P): CA 61.536 61.536 64.144 -2.608 RESID 210 (E): N 117.877 117.877 117.679 0.198 RESID 210 (E): HA 4.312 4.312 4.371 -0.059 RESID 210 (E): CA 55.400 55.400 56.717 -1.317 RESID 210 (E): CB 27.400 27.400 30.011 -2.611 RESID 210 (E): H 7.912 7.912 8.701 -0.789 RESID 211 (L): N 118.725 118.725 119.058 -0.333 RESID 211 (L): HA 4.475 4.475 4.427 0.048 RESID 211 (L): CA 51.300 51.300 54.769 -3.469 RESID 211 (L): H 9.869 9.869 7.701 2.168 RESID 212 (K): N 120.489 120.489 116.123 4.366 RESID 212 (K): HA 4.166 4.166 3.846 0.320 RESID 212 (K): CA 53.370 53.370 57.565 -4.195 RESID 212 (K): H 8.177 8.177 7.898 0.279 RESID 213 (Y): N 119.084 119.084 115.614 3.470 RESID 213 (Y): H 7.624 7.624 7.290 0.334 RESID 214 (P): HA 4.526 4.526 4.727 -0.201 RESID 214 (P): CA 60.514 60.514 62.236 -1.722 RESID 215 (K): N 119.227 119.227 119.748 -0.521 RESID 215 (K): HA 4.380 4.380 4.192 0.188 RESID 215 (K): CA 52.600 52.600 55.651 -3.051 RESID 215 (K): CB 30.856 30.856 32.980 -2.124 RESID 215 (K): H 8.486 8.486 8.558 -0.072 RESID 216 (G): N 108.763 108.763 106.434 2.329 RESID 216 (G): CA 42.800 42.800 45.570 -2.770 RESID 216 (G): H 8.239 8.239 8.311 -0.072 RESID 217 (A): N 121.000 121.000 120.740 0.260 RESID 217 (A): HA 4.959 4.959 4.752 0.207 RESID 217 (A): CA 47.923 47.923 51.080 -3.157 RESID 217 (A): CB 20.406 20.406 21.506 -1.100 RESID 217 (A): H 7.579 7.579 7.289 0.290 RESID 218 (G): N 106.354 106.354 107.025 -0.671 RESID 218 (G): CA 42.433 42.433 43.481 -1.048 RESID 218 (G): H 8.564 8.564 7.832 0.732 RESID 219 (R): N 118.822 118.822 117.458 1.364 RESID 219 (R): HA 5.571 5.571 5.178 0.393 RESID 219 (R): CA 51.556 51.556 55.011 -3.455 RESID 219 (R): CB 32.156 32.156 34.263 -2.107 RESID 219 (R): H 9.130 9.130 8.789 0.341 RESID 220 (V): N 118.600 118.600 120.062 -1.462 RESID 220 (V): CB 31.980 31.980 36.894 -4.914 RESID 220 (V): H 8.255 8.255 8.706 -0.451 RESID 221 (A): N 129.942 129.942 125.214 4.728 RESID 221 (A): HA 5.255 5.255 5.513 -0.258 RESID 221 (A): CA 47.541 47.541 50.232 -2.691 RESID 221 (A): CB 19.670 19.670 22.733 -3.063 RESID 221 (A): H 9.174 9.174 8.905 0.269 RESID 222 (F): N 120.412 120.412 119.069 1.343 RESID 222 (F): HA 5.576 5.576 5.070 0.506 RESID 222 (F): CA 53.756 53.756 56.592 -2.836 RESID 222 (F): CB 40.012 40.012 43.373 -3.361 RESID 222 (F): H 8.593 8.593 8.795 -0.202 RESID 223 (S): N 113.626 113.626 114.028 -0.402 RESID 223 (S): HA 4.571 4.571 4.622 -0.051 RESID 223 (S): CA 54.656 54.656 58.714 -4.058 RESID 223 (S): CB 61.500 61.500 64.273 -2.773 RESID 223 (S): H 10.174 10.174 9.169 1.005 RESID 224 (N): N 116.627 116.627 119.851 -3.224 RESID 224 (N): HA 5.065 5.065 4.952 0.113 RESID 224 (N): CA 49.080 49.080 52.689 -3.609 RESID 224 (N): CB 39.400 39.400 41.648 -2.248 RESID 224 (N): H 7.408 7.408 7.601 -0.193 RESID 226 (Q): N 119.285 119.285 119.167 0.118 RESID 226 (Q): HA 3.963 3.963 4.292 -0.329 RESID 226 (Q): CA 56.956 56.956 58.560 -1.604 RESID 226 (Q): CB 24.619 24.619 28.127 -3.508 RESID 226 (Q): H 8.333 8.333 8.689 -0.356 RESID 227 (S): N 119.603 119.603 113.312 6.291 RESID 227 (S): HA 3.980 3.980 4.175 -0.195 RESID 227 (S): CA 59.900 59.900 60.487 -0.587 RESID 227 (S): H 8.552 8.552 8.270 0.282 RESID 228 (Y): N 119.238 119.238 123.992 -4.754 RESID 228 (Y): HA 3.092 3.092 3.973 -0.881 RESID 228 (Y): CA 57.647 57.647 61.019 -3.372 RESID 228 (Y): CB 35.000 35.000 38.698 -3.698 RESID 228 (Y): H 6.406 6.406 7.410 -1.004 RESID 229 (I): N 117.976 117.976 112.878 5.098 RESID 229 (I): HA 3.305 3.305 3.579 -0.274 RESID 229 (I): CA 59.555 59.555 62.067 -2.512 RESID 229 (I): CB 33.770 33.770 37.897 -4.127 RESID 229 (I): H 8.335 8.335 7.340 0.995 RESID 230 (A): N 125.103 125.103 121.288 3.815 RESID 230 (A): HA 3.843 3.843 4.143 -0.300 RESID 230 (A): CA 51.974 51.974 53.912 -1.938 RESID 230 (A): CB 14.870 14.870 18.444 -3.574 RESID 230 (A): H 7.846 7.846 7.255 0.591 RESID 231 (A): N 121.300 121.300 120.200 1.100 RESID 231 (A): HA 2.892 2.892 3.049 -0.157 RESID 231 (A): CA 51.377 51.377 53.466 -2.089 RESID 231 (A): CB 15.256 15.256 18.807 -3.551 RESID 231 (A): H 7.089 7.089 7.333 -0.244 RESID 232 (I): N 110.635 110.635 110.020 0.615 RESID 232 (I): HA 3.606 3.606 4.317 -0.711 RESID 232 (I): CA 59.771 59.771 59.641 0.130 RESID 232 (I): CB 34.000 34.000 37.960 -3.960 RESID 232 (I): H 7.622 7.622 7.002 0.620 RESID 233 (S): N 116.296 116.296 116.756 -0.460 RESID 233 (S): HA 4.114 4.114 4.243 -0.129 RESID 233 (S): CA 57.670 57.670 59.816 -2.146 RESID 233 (S): CB 59.844 59.844 63.795 -3.951 RESID 233 (S): H 7.870 7.870 7.525 0.345 RESID 234 (A): N 124.630 124.630 122.214 2.416 RESID 234 (A): HA 4.325 4.325 4.544 -0.219 RESID 234 (A): CA 50.156 50.156 51.516 -1.360 RESID 234 (A): CB 15.990 15.990 20.869 -4.878 RESID 234 (A): H 7.149 7.149 6.997 0.152 RESID 235 (R): N 114.759 114.759 119.634 -4.875 RESID 235 (R): HA 3.765 3.765 3.948 -0.183 RESID 235 (R): CA 57.750 57.750 57.962 -0.212 RESID 235 (R): CB 26.700 26.700 30.626 -3.926 RESID 235 (R): H 7.422 7.422 8.535 -1.113 RESID 236 (F): N 117.014 117.014 115.379 1.635 RESID 236 (F): HA 5.663 5.663 5.352 0.311 RESID 236 (F): CA 52.925 52.925 56.113 -3.188 RESID 236 (F): CB 38.604 38.604 41.353 -2.749 RESID 236 (F): H 8.421 8.421 7.595 0.826 RESID 237 (V): N 120.780 120.780 120.400 0.380 RESID 237 (V): HA 4.319 4.319 4.410 -0.091 RESID 237 (V): CA 57.200 57.200 60.895 -3.695 RESID 237 (V): CB 32.790 32.790 32.488 0.302 RESID 237 (V): H 8.742 8.742 8.094 0.648 RESID 238 (Q): N 126.744 126.744 121.224 5.520 RESID 238 (Q): HA 4.413 4.413 4.540 -0.127 RESID 238 (Q): CA 51.800 51.800 55.332 -3.532 RESID 238 (Q): CB 24.970 24.970 29.980 -5.010 RESID 238 (Q): H 8.605 8.605 8.432 0.172 RESID 239 (L): N 128.655 128.655 121.766 6.889 RESID 239 (L): HA 4.278 4.278 4.583 -0.305 RESID 239 (L): CA 51.400 51.400 53.799 -2.399 RESID 239 (L): CB 38.950 38.950 41.991 -3.041 RESID 239 (L): H 9.109 9.109 8.565 0.544 RESID 240 (Q): N 123.073 123.073 118.156 4.917 RESID 240 (Q): HA 5.158 5.158 4.530 0.628 RESID 240 (Q): CA 51.336 51.336 55.897 -4.561 RESID 240 (Q): CB 27.440 27.440 29.536 -2.096 RESID 240 (Q): H 7.914 7.914 7.742 0.172 RESID 241 (H): N 124.563 124.563 121.634 2.929 RESID 241 (H): HA 4.474 4.474 4.753 -0.279 RESID 241 (H): CA 53.544 53.544 55.897 -2.353 RESID 241 (H): CB 29.380 29.380 30.972 -1.592 RESID 241 (H): H 8.410 8.410 8.949 -0.539 RESID 243 (E): HA 4.184 4.184 4.311 -0.127 RESID 243 (E): CA 53.556 53.556 56.921 -3.365 RESID 244 (I): N 122.000 122.000 121.986 0.014 RESID 244 (I): CB 34.812 34.812 38.926 -4.114 RESID 244 (I): H 8.175 8.175 7.500 0.675 RESID 245 (D): N 128.457 128.457 124.424 4.033 RESID 245 (D): HA 5.239 5.239 4.742 0.497 RESID 245 (D): CA 50.399 50.399 53.503 -3.104 RESID 245 (D): CB 38.200 38.200 43.006 -4.806 RESID 245 (D): H 8.367 8.367 8.384 -0.017 RESID 246 (K): N 124.528 124.528 121.380 3.148 RESID 246 (K): HA 4.604 4.604 4.578 0.026 RESID 246 (K): CA 51.500 51.500 55.503 -4.003 RESID 246 (K): CB 33.700 33.700 36.093 -2.393 RESID 246 (K): H 8.604 8.604 8.323 0.281 RESID 247 (R): N 127.781 127.781 120.351 7.430 RESID 247 (R): HA 4.817 4.817 4.960 -0.143 RESID 247 (R): CA 53.000 53.000 55.685 -2.685 RESID 247 (R): CB 28.125 28.125 33.032 -4.907 RESID 247 (R): H 8.563 8.563 8.491 0.072 RESID 248 (V): N 121.150 121.150 118.970 2.180 RESID 248 (V): HA 4.909 4.909 4.373 0.536 RESID 248 (V): CA 56.105 56.105 61.185 -5.080 RESID 248 (V): CB 30.376 30.376 36.368 -5.992 RESID 248 (V): H 9.122 9.122 8.658 0.464 RESID 249 (E): N 121.810 121.810 123.738 -1.928 RESID 249 (E): HA 5.024 5.024 4.956 0.068 RESID 249 (E): CA 51.188 51.188 54.731 -3.543 RESID 249 (E): CB 29.344 29.344 31.632 -2.288 RESID 249 (E): H 8.178 8.178 8.031 0.147 RESID 250 (V): N 124.485 124.485 119.871 4.614 RESID 250 (V): HA 5.101 5.101 5.129 -0.028 RESID 250 (V): CA 57.286 57.286 59.272 -1.986 RESID 250 (V): CB 30.926 30.926 35.743 -4.817 RESID 250 (V): H 9.034 9.034 7.809 1.225 RESID 251 (K): N 123.500 123.500 117.782 5.718 RESID 251 (K): HA 4.954 4.954 4.778 0.176 RESID 251 (K): CA 50.134 50.134 53.545 -3.411 RESID 251 (K): CB 31.500 31.500 32.388 -0.888 RESID 251 (K): H 8.909 8.909 8.532 0.377 RESID 252 (P): HA 4.559 4.559 4.595 -0.036 RESID 252 (P): CA 61.000 61.000 62.800 -1.800 RESID 252 (P): CB 29.156 29.156 30.155 -1.000 RESID 253 (Y): N 124.363 124.363 121.056 3.307 RESID 253 (Y): HA 4.433 4.433 4.204 0.229 RESID 253 (Y): CA 56.244 56.244 58.642 -2.398 RESID 253 (Y): CB 37.156 37.156 37.202 -0.046 RESID 253 (Y): H 8.558 8.558 8.390 0.168 RESID 254 (V): HA 3.956 3.956 3.721 0.235 RESID 254 (V): CA 58.105 58.105 62.991 -4.886 RESID 254 (V): CB 29.956 29.956 31.367 -1.411 N HA C CA CB H RESID 58 (E): 1.558 ----- ----- ----- ----- -0.183 RESID 59 (R): 1.483 ----- ----- ----- ----- -0.189 RESID 60 (V): 2.734 0.054 ----- -4.346 -3.071 -0.122 RESID 61 (E): -2.215 -0.301 ----- -2.110 -3.860 -0.065 RESID 62 (R): ----- ----- ----- ----- -2.231 ----- RESID 63 (Y): 2.236 0.803 ----- -3.883 -2.190 0.515 RESID 64 (S): -5.832 ----- ----- ----- ----- 0.255 RESID 65 (R): 4.199 -0.373 ----- -1.129 -3.246 0.026 RESID 66 (K): 0.550 -0.106 ----- -3.154 ----- 0.853 RESID 67 (V): 8.535 -0.420 ----- -1.789 -2.856 1.124 RESID 68 (F): 3.152 ----- ----- ----- -4.192 -1.195 RESID 69 (V): -1.937 0.296 ----- -2.801 -4.716 -0.693 RESID 70 (G): -6.703 ----- ----- ----- ----- 0.532 RESID 71 (G): -1.281 ----- ----- -2.353 ----- -0.705 RESID 72 (L): ----- -0.742 ----- -2.402 ----- ----- RESID 74 (P): ----- -0.037 ----- -3.785 ----- ----- RESID 75 (D): -1.778 -0.647 ----- -5.392 -5.770 -0.104 RESID 76 (I): 3.082 ----- ----- ----- -2.736 -0.630 RESID 77 (D): 7.563 0.379 ----- -4.212 -2.486 0.191 RESID 78 (E): -1.833 -0.019 ----- -2.152 -0.119 0.358 RESID 79 (D): 2.769 0.021 ----- -2.497 -4.255 -0.029 RESID 80 (E): 3.576 0.059 ----- -3.309 -2.915 0.458 RESID 81 (I): 3.043 -0.336 ----- -0.980 -2.862 1.260 RESID 82 (T): 1.255 -0.459 ----- -0.578 -3.382 0.627 RESID 83 (A): 0.288 -0.507 ----- -1.301 -3.880 0.953 RESID 84 (S): -1.142 -0.009 ----- -2.156 -3.354 0.425 RESID 85 (F): -3.040 -0.021 ----- -2.159 -1.169 -0.170 RESID 86 (R): 0.462 ----- ----- ----- -3.771 0.197 RESID 87 (R): -0.072 0.127 ----- -3.204 -3.836 -0.223 RESID 88 (F): 4.467 -0.232 ----- -1.921 -5.451 0.047 RESID 89 (G): 4.898 ----- ----- -3.008 ----- 0.448 RESID 90 (P): ----- -0.210 ----- -2.900 -2.770 ----- RESID 91 (L): 2.918 0.401 ----- -0.216 -4.230 0.153 RESID 92 (I): 2.786 -0.203 ----- -2.813 -2.341 -0.666 RESID 93 (V): 3.126 ----- ----- ----- -3.839 0.191 RESID 94 (D): -0.719 ----- ----- ----- -2.610 0.070 RESID 95 (W): 1.837 ----- ----- ----- ----- -0.089 RESID 98 (K): 1.344 -0.184 ----- 0.353 ----- 0.354 RESID 99 (A): ----- -0.380 ----- -0.548 -4.098 ----- RESID 100 (E): -0.410 0.432 ----- -4.019 ----- -0.612 RESID 104 (Y): 3.970 ----- ----- ----- ----- -0.278 RESID 105 (F): -0.423 0.283 ----- -4.695 -3.723 -0.499 RESID 108 (K): 2.465 ----- ----- ----- ----- 0.190 RESID 110 (Y): -2.029 0.728 ----- -4.163 ----- -0.170 RESID 111 (A): -2.613 -0.080 ----- -3.718 -3.378 -0.030 RESID 112 (F): -0.284 0.085 ----- -4.557 -4.348 0.757 RESID 113 (L): -0.829 -0.707 ----- -5.107 -5.541 0.303 RESID 114 (L): 3.213 ----- ----- ----- -8.014 0.097 RESID 115 (F): 4.768 0.190 ----- -0.992 -6.892 -0.289 RESID 116 (Q): 3.076 -0.633 ----- -0.623 -3.414 -1.030 RESID 117 (D): -1.853 0.117 ----- -3.499 -1.390 0.764 RESID 118 (E): 2.450 -0.478 ----- -0.899 ----- 0.420 RESID 119 (S): 1.192 ----- ----- ----- -2.277 -0.031 RESID 120 (S): 2.239 -0.349 ----- -2.076 -2.518 -0.287 RESID 121 (V): 2.897 0.819 ----- -5.994 -3.366 0.282 RESID 122 (Q): -3.108 -0.063 ----- -2.788 -3.009 -0.322 RESID 123 (A): -1.149 -0.006 ----- -2.636 -3.447 -0.308 RESID 124 (L): 5.686 -0.079 ----- -2.780 -3.723 0.263 RESID 125 (I): 3.251 -0.488 ----- -0.442 -3.582 0.841 RESID 126 (D): -1.369 -0.219 ----- -1.550 -4.286 0.678 RESID 127 (A): -1.911 -0.154 ----- -2.422 -1.079 -0.051 RESID 128 (C): -0.130 -0.643 ----- 2.148 -3.441 -0.030 RESID 129 (I): 0.775 -0.115 ----- -2.968 -2.468 0.213 RESID 130 (E): 5.868 0.428 ----- -2.914 -4.466 0.181 RESID 131 (E): 7.033 -0.103 ----- -2.975 -0.536 0.378 RESID 132 (D): ----- 0.004 ----- -3.361 -3.344 ----- RESID 133 (G): 0.514 ----- ----- -2.692 ----- 0.870 RESID 134 (K): 3.276 -0.299 ----- -2.305 ----- 0.408 RESID 135 (L): 3.170 -0.092 ----- -2.595 -3.192 0.005 RESID 136 (Y): -1.619 0.460 ----- -2.705 -2.728 0.055 RESID 137 (L): -1.116 ----- ----- ----- -2.793 -0.353 RESID 138 (C): -4.438 0.704 ----- -3.166 -3.508 -0.410 RESID 139 (V): -5.071 0.248 ----- -4.258 ----- 0.735 RESID 140 (S): -1.661 1.478 ----- -4.848 0.684 0.279 RESID 141 (S): 4.779 ----- ----- ----- ----- 1.056 RESID 142 (P): ----- -0.152 ----- -1.819 ----- ----- RESID 143 (T): -7.599 -0.014 ----- -3.053 -1.851 -0.316 RESID 144 (I): 7.742 -0.055 ----- -2.694 -3.306 0.089 RESID 145 (K): 6.199 -0.038 ----- -5.086 -3.345 0.133 RESID 146 (D): 6.502 -0.803 ----- -1.386 -4.026 0.822 RESID 147 (K): 1.961 ----- ----- ----- ----- 1.028 RESID 148 (P): ----- ----- ----- ----- -3.644 ----- RESID 149 (V): 5.422 0.698 ----- -5.086 -2.549 0.609 RESID 150 (Q): -1.691 ----- ----- ----- -5.116 0.630 RESID 151 (I): 4.802 ----- ----- ----- -6.282 -0.117 RESID 152 (R): 1.141 0.357 ----- -4.008 ----- 0.538 RESID 153 (P): ----- 0.686 ----- -3.757 -2.247 ----- RESID 154 (W): 2.177 0.281 ----- -3.649 ----- 2.580 RESID 155 (N): 7.286 -0.008 ----- -2.573 -4.859 0.770 RESID 156 (L): 3.789 -0.323 ----- -0.840 -5.153 0.003 RESID 157 (S): 2.136 0.057 ----- -2.725 -3.479 -0.167 RESID 158 (D): 3.210 0.080 ----- -1.482 -3.621 -0.531 RESID 159 (S): -3.816 -0.057 ----- -3.679 -2.833 -0.710 RESID 160 (D): 2.861 0.347 ----- -1.712 -0.359 -0.321 RESID 161 (F): 2.692 ----- ----- ----- -4.823 0.265 RESID 162 (V): 4.673 -0.349 ----- -2.634 -5.839 0.481 RESID 163 (M): 1.615 -0.604 ----- -2.006 -2.232 -1.194 RESID 164 (D): -2.463 ----- ----- ----- -3.594 -0.161 RESID 166 (S): 1.223 -0.207 ----- -1.871 ----- -0.002 RESID 167 (Q): -0.783 ----- ----- ----- -4.593 -0.618 RESID 168 (P): ----- -0.213 ----- -3.926 -3.714 ----- RESID 169 (L): 3.297 -0.706 ----- -2.247 -5.891 0.145 RESID 170 (D): 4.428 0.058 ----- -5.535 -4.273 -0.044 RESID 171 (P): ----- -0.120 ----- -2.422 ----- ----- RESID 172 (R): -1.617 0.051 ----- -1.680 -3.185 -0.196 RESID 173 (K): -0.495 -0.737 ----- -2.969 -3.698 -0.276 RESID 174 (T): 0.473 0.427 ----- -3.663 -5.228 -0.268 RESID 175 (I): -5.508 0.369 ----- -2.922 -4.941 0.322 RESID 176 (F): -4.316 0.080 ----- -2.236 -3.798 0.790 RESID 177 (V): 4.178 ----- ----- ----- -6.548 0.412 RESID 178 (G): 2.795 ----- ----- -2.321 ----- 0.674 RESID 179 (G): 0.979 ----- ----- -2.180 ----- -0.563 RESID 180 (V): 1.576 -0.824 ----- -2.626 -1.839 -0.823 RESID 184 (L): -1.020 -0.103 ----- -2.700 -2.736 0.152 RESID 185 (R): 7.524 0.735 ----- -3.810 ----- 0.821 RESID 186 (A): -2.247 -0.392 ----- -1.312 -4.401 0.459 RESID 187 (V): -3.038 0.330 ----- -4.877 -3.349 1.143 RESID 188 (E): 2.458 -0.374 ----- -3.128 ----- -1.955 RESID 189 (L): -1.814 -0.354 ----- -3.075 -3.917 -0.612 RESID 190 (A): -2.947 -0.439 ----- -2.340 -3.230 0.788 RESID 191 (M): -1.677 -0.314 ----- -2.092 -3.297 0.458 RESID 192 (I): 0.582 -0.233 ----- -2.612 -2.031 0.673 RESID 193 (M): -2.077 -0.059 ----- -3.195 -2.932 0.015 RESID 194 (D): 3.111 -0.392 ----- -1.356 -1.220 1.004 RESID 195 (R): 0.897 -0.301 ----- -1.643 -3.416 0.512 RESID 196 (L): -0.976 -0.366 ----- -1.036 -2.342 -0.741 RESID 197 (Y): -1.582 0.248 ----- -3.450 -1.363 0.314 RESID 198 (G): 3.409 ----- ----- -4.077 ----- 0.055 RESID 199 (G): -6.553 ----- ----- -1.028 ----- -0.460 RESID 200 (V): 2.973 0.004 ----- -1.595 ----- 0.616 RESID 201 (C): -2.283 0.337 ----- -4.401 -4.071 0.560 RESID 202 (Y): 6.363 0.489 ----- -3.049 -2.254 -0.097 RESID 203 (A): 4.884 ----- ----- ----- -1.647 0.727 RESID 204 (G): 0.757 ----- ----- -4.372 ----- 0.568 RESID 205 (I): 1.585 -0.903 ----- -4.096 0.545 0.639 RESID 206 (D): 1.677 ----- ----- ----- -3.132 0.499 RESID 207 (T): -2.885 ----- ----- ----- 2.122 0.294 RESID 208 (D): -0.613 ----- ----- ----- -4.259 0.435 RESID 209 (P): ----- -0.025 ----- -2.608 ----- ----- RESID 210 (E): 0.198 -0.059 ----- -1.317 -2.611 -0.789 RESID 211 (L): -0.333 0.048 ----- -3.469 ----- 2.168 RESID 212 (K): 4.366 0.320 ----- -4.195 ----- 0.279 RESID 213 (Y): 3.470 ----- ----- ----- ----- 0.334 RESID 214 (P): ----- -0.201 ----- -1.722 ----- ----- RESID 215 (K): -0.521 0.188 ----- -3.051 -2.124 -0.072 RESID 216 (G): 2.329 ----- ----- -2.770 ----- -0.072 RESID 217 (A): 0.260 0.207 ----- -3.157 -1.100 0.290 RESID 218 (G): -0.671 ----- ----- -1.048 ----- 0.732 RESID 219 (R): 1.364 0.393 ----- -3.455 -2.107 0.341 RESID 220 (V): -1.462 ----- ----- ----- -4.914 -0.451 RESID 221 (A): 4.728 -0.258 ----- -2.691 -3.063 0.269 RESID 222 (F): 1.343 0.506 ----- -2.836 -3.361 -0.202 RESID 223 (S): -0.402 -0.051 ----- -4.058 -2.773 1.005 RESID 224 (N): -3.224 0.113 ----- -3.609 -2.248 -0.193 RESID 226 (Q): 0.118 -0.329 ----- -1.604 -3.508 -0.356 RESID 227 (S): 6.291 -0.195 ----- -0.587 ----- 0.282 RESID 228 (Y): -4.754 -0.881 ----- -3.372 -3.698 -1.004 RESID 229 (I): 5.098 -0.274 ----- -2.512 -4.127 0.995 RESID 230 (A): 3.815 -0.300 ----- -1.938 -3.574 0.591 RESID 231 (A): 1.100 -0.157 ----- -2.089 -3.551 -0.244 RESID 232 (I): 0.615 -0.711 ----- 0.130 -3.960 0.620 RESID 233 (S): -0.460 -0.129 ----- -2.146 -3.951 0.345 RESID 234 (A): 2.416 -0.219 ----- -1.360 -4.878 0.152 RESID 235 (R): -4.875 -0.183 ----- -0.212 -3.926 -1.113 RESID 236 (F): 1.635 0.311 ----- -3.188 -2.749 0.826 RESID 237 (V): 0.380 -0.091 ----- -3.695 0.302 0.648 RESID 238 (Q): 5.520 -0.127 ----- -3.532 -5.010 0.172 RESID 239 (L): 6.889 -0.305 ----- -2.399 -3.041 0.544 RESID 240 (Q): 4.917 0.628 ----- -4.561 -2.096 0.172 RESID 241 (H): 2.929 -0.279 ----- -2.353 -1.592 -0.539 RESID 243 (E): ----- -0.127 ----- -3.365 ----- ----- RESID 244 (I): 0.014 ----- ----- ----- -4.114 0.675 RESID 245 (D): 4.033 0.497 ----- -3.104 -4.806 -0.017 RESID 246 (K): 3.148 0.026 ----- -4.003 -2.393 0.281 RESID 247 (R): 7.430 -0.143 ----- -2.685 -4.907 0.072 RESID 248 (V): 2.180 0.536 ----- -5.080 -5.992 0.464 RESID 249 (E): -1.928 0.068 ----- -3.543 -2.288 0.147 RESID 250 (V): 4.614 -0.028 ----- -1.986 -4.817 1.225 RESID 251 (K): 5.718 0.176 ----- -3.411 -0.888 0.377 RESID 252 (P): ----- -0.036 ----- -1.800 -1.000 ----- RESID 253 (Y): 3.307 0.229 ----- -2.398 -0.046 0.168 RESID 254 (V): ----- 0.235 ----- -4.886 -1.411 ----- DATA CS_STAT_INFO N RMS: 3.467 ppm Count: 166 Average Difference: -1.234 +/- 3.250 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 160 Average Difference: 0.027 +/- 0.396 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: 3.014 ppm Count: 150 Average Difference: 2.720 +/- 1.303 ppm DATA CS_STAT_INFO CB RMS: 3.599 ppm Count: 140 Average Difference: 3.256 +/- 1.539 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 166 Average Difference: -0.169 +/- 0.591 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.468 35.468 39.797 -4.329 RESID 58 (E): N 120.363 120.363 119.295 1.068 RESID 58 (E): H 8.395 8.395 7.835 0.560 RESID 59 (R): N 122.663 122.663 120.276 2.387 RESID 59 (R): H 8.325 8.325 8.381 -0.056 RESID 60 (V): N 123.499 123.499 118.253 5.246 RESID 60 (V): HA 4.104 4.104 3.906 0.198 RESID 60 (V): CA 58.633 58.633 63.160 -4.527 RESID 60 (V): CB 29.469 29.469 31.760 -2.291 RESID 60 (V): H 8.178 8.178 8.573 -0.395 RESID 61 (E): N 125.053 125.053 123.216 1.837 RESID 61 (E): HA 4.227 4.227 4.545 -0.318 RESID 61 (E): CA 53.560 53.560 54.141 -0.581 RESID 61 (E): CB 27.328 27.328 33.128 -5.800 RESID 61 (E): H 8.409 8.409 8.473 -0.064 RESID 62 (R): CB 30.083 30.083 29.977 0.106 RESID 63 (Y): N 119.617 119.617 121.615 -1.998 RESID 63 (Y): HA 5.614 5.614 5.036 0.578 RESID 63 (Y): CA 53.400 53.400 56.215 -2.815 RESID 63 (Y): CB 39.590 39.590 41.852 -2.262 RESID 63 (Y): H 8.834 8.834 8.324 0.510 RESID 64 (S): N 111.147 111.147 116.169 -5.022 RESID 64 (S): H 8.671 8.671 8.790 -0.119 RESID 65 (R): N 126.377 126.377 115.887 10.490 RESID 65 (R): HA 4.164 4.164 4.000 0.164 RESID 65 (R): CA 56.006 56.006 57.507 -1.501 RESID 65 (R): CB 27.010 27.010 28.555 -1.545 RESID 65 (R): H 8.962 8.962 8.512 0.450 RESID 66 (K): N 120.363 120.363 117.802 2.561 RESID 66 (K): HA 5.252 5.252 5.457 -0.205 RESID 66 (K): CA 51.494 51.494 54.562 -3.068 RESID 66 (K): H 8.277 8.277 7.512 0.765 RESID 67 (V): N 127.169 127.169 118.658 8.511 RESID 67 (V): HA 4.381 4.381 4.824 -0.443 RESID 67 (V): CA 57.844 57.844 60.043 -2.199 RESID 67 (V): CB 32.834 32.834 35.296 -2.462 RESID 67 (V): H 9.393 9.393 8.210 1.183 RESID 68 (F): N 127.439 127.439 124.576 2.863 RESID 68 (F): CB 37.094 37.094 41.812 -4.718 RESID 68 (F): H 7.479 7.479 8.992 -1.513 RESID 69 (V): N 126.365 126.365 121.068 5.297 RESID 69 (V): HA 5.053 5.053 4.606 0.447 RESID 69 (V): CA 56.056 56.056 58.869 -2.813 RESID 69 (V): CB 30.388 30.388 35.292 -4.904 RESID 69 (V): H 7.950 7.950 8.759 -0.809 RESID 70 (G): N 109.507 109.507 111.561 -2.054 RESID 70 (G): H 8.748 8.748 7.630 1.118 RESID 71 (G): N 110.130 110.130 106.956 3.174 RESID 71 (G): CA 42.756 42.756 45.884 -3.128 RESID 71 (G): H 7.877 7.877 8.569 -0.692 RESID 72 (L): HA 3.982 3.982 4.555 -0.573 RESID 72 (L): CA 50.088 50.088 52.611 -2.523 RESID 74 (P): HA 4.334 4.334 4.361 -0.027 RESID 74 (P): CA 60.614 60.614 64.846 -4.232 RESID 75 (D): N 114.536 114.536 115.526 -0.990 RESID 75 (D): HA 3.994 3.994 4.617 -0.623 RESID 75 (D): CA 48.860 48.860 53.942 -5.082 RESID 75 (D): CB 35.751 35.751 41.133 -5.382 RESID 75 (D): H 8.300 8.300 7.757 0.543 RESID 76 (I): N 118.839 118.839 120.307 -1.468 RESID 76 (I): CB 38.025 38.025 38.786 -0.761 RESID 76 (I): H 6.946 6.946 8.191 -1.245 RESID 77 (D): N 124.806 124.806 120.532 4.274 RESID 77 (D): HA 4.970 4.970 5.250 -0.280 RESID 77 (D): CA 48.440 48.440 53.077 -4.637 RESID 77 (D): CB 39.635 39.635 42.394 -2.759 RESID 77 (D): H 8.119 8.119 8.108 0.011 RESID 78 (E): N 117.942 117.942 119.273 -1.331 RESID 78 (E): HA 3.865 3.865 4.199 -0.334 RESID 78 (E): CA 57.450 57.450 60.400 -2.950 RESID 78 (E): CB 29.787 29.787 30.360 -0.573 RESID 78 (E): H 8.607 8.607 8.566 0.041 RESID 79 (D): N 122.190 122.190 117.488 4.702 RESID 79 (D): HA 4.441 4.441 4.559 -0.118 RESID 79 (D): CA 54.640 54.640 56.385 -1.745 RESID 79 (D): CB 36.730 36.730 40.658 -3.928 RESID 79 (D): H 8.580 8.580 8.180 0.400 RESID 80 (E): N 123.463 123.463 120.377 3.086 RESID 80 (E): HA 4.251 4.251 4.287 -0.036 RESID 80 (E): CA 55.610 55.610 58.217 -2.607 RESID 80 (E): CB 26.515 26.515 29.476 -2.961 RESID 80 (E): H 8.601 8.601 8.638 -0.037 RESID 81 (I): N 122.290 122.290 119.710 2.580 RESID 81 (I): HA 3.592 3.592 4.108 -0.516 RESID 81 (I): CA 63.689 63.689 64.627 -0.938 RESID 81 (I): CB 35.100 35.100 38.243 -3.143 RESID 81 (I): H 8.857 8.857 7.637 1.220 RESID 82 (T): N 116.051 116.051 115.165 0.886 RESID 82 (T): HA 3.669 3.669 4.116 -0.447 RESID 82 (T): CA 65.000 65.000 66.036 -1.036 RESID 82 (T): CB 65.353 65.353 68.702 -3.349 RESID 82 (T): H 8.528 8.528 7.886 0.641 RESID 83 (A): N 121.471 121.471 121.075 0.396 RESID 83 (A): HA 4.019 4.019 4.494 -0.475 RESID 83 (A): CA 51.995 51.995 53.562 -1.567 RESID 83 (A): CB 15.133 15.133 19.210 -4.077 RESID 83 (A): H 8.349 8.349 7.436 0.913 RESID 84 (S): N 113.400 113.400 114.370 -0.970 RESID 84 (S): HA 4.223 4.223 4.177 0.046 RESID 84 (S): CA 58.724 58.724 61.042 -2.318 RESID 84 (S): CB 60.389 60.389 63.404 -3.015 RESID 84 (S): H 7.833 7.833 7.598 0.235 RESID 85 (F): N 114.599 114.599 116.105 -1.506 RESID 85 (F): HA 4.963 4.963 5.043 -0.080 RESID 85 (F): CA 55.880 55.880 57.193 -1.313 RESID 85 (F): CB 38.832 38.832 39.502 -0.670 RESID 85 (F): H 7.496 7.496 7.728 -0.232 RESID 86 (R): N 121.909 121.909 122.048 -0.139 RESID 86 (R): CB 25.880 25.880 29.803 -3.923 RESID 86 (R): H 8.271 8.271 7.937 0.334 RESID 87 (R): N 117.880 117.880 118.782 -0.902 RESID 87 (R): HA 4.050 4.050 3.993 0.057 RESID 87 (R): CA 54.220 54.220 57.204 -2.984 RESID 87 (R): CB 25.306 25.306 29.281 -3.975 RESID 87 (R): H 7.910 7.910 8.263 -0.353 RESID 88 (F): N 118.900 118.900 118.039 0.861 RESID 88 (F): HA 4.562 4.562 4.819 -0.257 RESID 88 (F): CA 55.800 55.800 57.270 -1.470 RESID 88 (F): CB 35.200 35.200 38.845 -3.645 RESID 88 (F): H 7.683 7.683 7.656 0.027 RESID 89 (G): N 110.827 110.827 107.930 2.897 RESID 89 (G): CA 41.556 41.556 44.225 -2.669 RESID 89 (G): H 7.753 7.753 7.490 0.263 RESID 90 (P): HA 4.343 4.343 4.632 -0.289 RESID 90 (P): CA 60.550 60.550 63.154 -2.604 RESID 90 (P): CB 29.152 29.152 32.525 -3.373 RESID 91 (L): N 121.283 121.283 114.482 6.801 RESID 91 (L): HA 5.067 5.067 4.467 0.600 RESID 91 (L): CA 52.156 52.156 53.385 -1.229 RESID 91 (L): CB 40.629 40.629 44.745 -4.116 RESID 91 (L): H 8.126 8.126 7.988 0.138 RESID 92 (I): N 116.247 116.247 113.447 2.800 RESID 92 (I): HA 4.364 4.364 4.653 -0.289 RESID 92 (I): CA 56.826 56.826 59.492 -2.666 RESID 92 (I): CB 38.677 38.677 41.217 -2.540 RESID 92 (I): H 7.710 7.710 8.137 -0.427 RESID 93 (V): N 123.750 123.750 121.002 2.748 RESID 93 (V): CB 30.370 30.370 35.417 -5.047 RESID 93 (V): H 8.546 8.546 8.316 0.230 RESID 94 (D): N 125.735 125.735 123.801 1.934 RESID 94 (D): CB 43.406 43.406 44.031 -0.625 RESID 94 (D): H 9.225 9.225 9.100 0.125 RESID 95 (W): N 117.467 117.467 113.740 3.727 RESID 95 (W): H 7.707 7.707 7.772 -0.065 RESID 98 (K): N 123.557 123.557 121.252 2.305 RESID 98 (K): HA 3.705 3.705 4.197 -0.492 RESID 98 (K): CA 57.056 57.056 56.406 0.651 RESID 98 (K): H 7.822 7.822 7.425 0.397 RESID 99 (A): HA 4.117 4.117 4.468 -0.351 RESID 99 (A): CA 50.970 50.970 51.238 -0.268 RESID 99 (A): CB 15.188 15.188 20.530 -5.342 RESID 100 (E): N 116.700 116.700 119.034 -2.334 RESID 100 (E): HA 4.198 4.198 4.272 -0.074 RESID 100 (E): CA 54.314 54.314 57.195 -2.881 RESID 100 (E): H 8.119 8.119 8.400 -0.281 RESID 104 (Y): N 122.500 122.500 117.714 4.786 RESID 104 (Y): H 8.486 8.486 8.601 -0.115 RESID 105 (F): N 118.022 118.022 122.606 -4.584 RESID 105 (F): HA 5.030 5.030 5.159 -0.129 RESID 105 (F): CA 50.300 50.300 53.317 -3.017 RESID 105 (F): CB 37.016 37.016 40.638 -3.622 RESID 105 (F): H 7.588 7.588 8.155 -0.567 RESID 108 (K): N 117.363 117.363 113.802 3.561 RESID 108 (K): H 8.111 8.111 7.457 0.654 RESID 110 (Y): N 115.171 115.171 118.245 -3.074 RESID 110 (Y): HA 5.311 5.311 5.317 -0.006 RESID 110 (Y): CA 51.644 51.644 54.535 -2.891 RESID 110 (Y): H 7.051 7.051 7.093 -0.042 RESID 111 (A): N 118.700 118.700 122.699 -3.999 RESID 111 (A): HA 4.326 4.326 4.218 0.108 RESID 111 (A): CA 47.220 47.220 50.888 -3.668 RESID 111 (A): CB 19.236 19.236 22.581 -3.345 RESID 111 (A): H 8.436 8.436 9.028 -0.592 RESID 112 (F): N 114.117 114.117 114.387 -0.270 RESID 112 (F): HA 5.427 5.427 5.467 -0.040 RESID 112 (F): CA 52.500 52.500 56.894 -4.394 RESID 112 (F): CB 38.500 38.500 42.519 -4.019 RESID 112 (F): H 9.209 9.209 8.277 0.932 RESID 113 (L): N 120.873 120.873 122.137 -1.264 RESID 113 (L): HA 4.370 4.370 4.986 -0.616 RESID 113 (L): CA 49.200 49.200 54.374 -5.174 RESID 113 (L): CB 38.310 38.310 43.608 -5.298 RESID 113 (L): H 9.245 9.245 8.646 0.599 RESID 114 (L): N 124.400 124.400 121.584 2.816 RESID 114 (L): CB 37.230 37.230 45.306 -8.076 RESID 114 (L): H 8.883 8.883 8.660 0.223 RESID 115 (F): N 124.600 124.600 121.632 2.968 RESID 115 (F): HA 5.162 5.162 4.844 0.318 RESID 115 (F): CA 56.500 56.500 57.480 -0.980 RESID 115 (F): CB 36.456 36.456 42.880 -6.424 RESID 115 (F): H 8.607 8.607 8.600 0.007 RESID 116 (Q): N 121.736 121.736 117.895 3.841 RESID 116 (Q): HA 3.997 3.997 4.530 -0.533 RESID 116 (Q): CA 55.601 55.601 56.346 -0.744 RESID 116 (Q): CB 26.912 26.912 30.393 -3.481 RESID 116 (Q): H 8.183 8.183 9.095 -0.912 RESID 117 (D): N 117.409 117.409 120.140 -2.731 RESID 117 (D): HA 5.042 5.042 4.978 0.064 RESID 117 (D): CA 49.600 49.600 53.607 -4.007 RESID 117 (D): CB 41.779 41.779 43.289 -1.510 RESID 117 (D): H 8.982 8.982 8.314 0.668 RESID 118 (E): N 125.844 125.844 121.200 4.644 RESID 118 (E): HA 3.825 3.825 4.313 -0.488 RESID 118 (E): CA 57.140 57.140 58.615 -1.475 RESID 118 (E): H 9.323 9.323 8.913 0.410 RESID 119 (S): N 115.927 115.927 112.886 3.041 RESID 119 (S): CB 60.690 60.690 63.144 -2.454 RESID 119 (S): H 8.950 8.950 8.220 0.730 RESID 120 (S): N 119.663 119.663 119.281 0.382 RESID 120 (S): HA 4.149 4.149 4.395 -0.246 RESID 120 (S): CA 58.700 58.700 61.253 -2.553 RESID 120 (S): CB 60.644 60.644 63.456 -2.812 RESID 120 (S): H 7.714 7.714 7.603 0.111 RESID 121 (V): N 120.000 120.000 119.732 0.268 RESID 121 (V): HA 4.155 4.155 3.325 0.830 RESID 121 (V): CA 58.606 58.606 63.782 -5.176 RESID 121 (V): CB 27.800 27.800 31.362 -3.562 RESID 121 (V): H 7.434 7.434 7.297 0.137 RESID 122 (Q): N 117.037 117.037 120.117 -3.080 RESID 122 (Q): HA 3.693 3.693 4.175 -0.482 RESID 122 (Q): CA 55.360 55.360 58.246 -2.886 RESID 122 (Q): CB 25.100 25.100 28.135 -3.035 RESID 122 (Q): H 7.202 7.202 7.728 -0.526 RESID 123 (A): N 120.136 120.136 122.631 -2.495 RESID 123 (A): HA 4.127 4.127 4.199 -0.072 RESID 123 (A): CA 51.920 51.920 54.980 -3.060 RESID 123 (A): CB 15.072 15.072 18.423 -3.351 RESID 123 (A): H 7.235 7.235 7.547 -0.312 RESID 124 (L): N 120.600 120.600 115.850 4.750 RESID 124 (L): HA 2.672 2.672 2.853 -0.181 RESID 124 (L): CA 54.105 54.105 56.827 -2.721 RESID 124 (L): CB 37.712 37.712 40.345 -2.633 RESID 124 (L): H 7.532 7.532 7.276 0.256 RESID 125 (I): N 120.369 120.369 117.290 3.079 RESID 125 (I): HA 3.446 3.446 3.852 -0.406 RESID 125 (I): CA 62.644 62.644 63.742 -1.098 RESID 125 (I): CB 34.600 34.600 37.544 -2.944 RESID 125 (I): H 8.089 8.089 7.297 0.792 RESID 126 (D): N 118.733 118.733 121.335 -2.602 RESID 126 (D): HA 4.359 4.359 4.520 -0.161 RESID 126 (D): CA 53.444 53.444 55.644 -2.200 RESID 126 (D): CB 37.500 37.500 41.447 -3.946 RESID 126 (D): H 8.172 8.172 7.649 0.523 RESID 127 (A): N 120.815 120.815 121.012 -0.197 RESID 127 (A): HA 4.473 4.473 4.682 -0.209 RESID 127 (A): CA 49.200 49.200 51.380 -2.180 RESID 127 (A): CB 17.602 17.602 19.081 -1.479 RESID 127 (A): H 7.514 7.514 7.344 0.170 RESID 128 (C): N 116.900 116.900 118.309 -1.409 RESID 128 (C): HA 4.559 4.559 4.643 -0.084 RESID 128 (C): CA 58.550 58.550 57.276 1.274 RESID 128 (C): CB 26.751 26.751 29.870 -3.119 RESID 128 (C): H 7.384 7.384 7.192 0.192 RESID 129 (I): N 121.600 121.600 120.871 0.729 RESID 129 (I): HA 4.309 4.309 4.419 -0.110 RESID 129 (I): CA 57.200 57.200 59.669 -2.469 RESID 129 (I): CB 36.637 36.637 39.225 -2.588 RESID 129 (I): H 9.127 9.127 8.980 0.147 RESID 130 (E): N 127.148 127.148 120.853 6.295 RESID 130 (E): HA 5.464 5.464 4.716 0.748 RESID 130 (E): CA 51.462 51.462 55.246 -3.784 RESID 130 (E): CB 28.314 28.314 32.804 -4.490 RESID 130 (E): H 8.508 8.508 8.518 -0.010 RESID 131 (E): N 127.311 127.311 121.522 5.789 RESID 131 (E): HA 4.571 4.571 4.587 -0.016 RESID 131 (E): CA 52.800 52.800 54.359 -1.559 RESID 131 (E): CB 29.552 29.552 31.507 -1.955 RESID 131 (E): H 9.245 9.245 8.866 0.379 RESID 132 (D): HA 4.324 4.324 4.438 -0.114 RESID 132 (D): CA 52.216 52.216 54.614 -2.398 RESID 132 (D): CB 36.975 36.975 39.926 -2.951 RESID 133 (G): N 104.248 104.248 114.706 -10.458 RESID 133 (G): CA 42.443 42.443 45.790 -3.347 RESID 133 (G): H 8.909 8.909 8.300 0.609 RESID 134 (K): N 122.392 122.392 117.640 4.752 RESID 134 (K): HA 4.450 4.450 4.689 -0.239 RESID 134 (K): CA 51.844 51.844 54.427 -2.583 RESID 134 (K): H 7.931 7.931 7.211 0.720 RESID 135 (L): N 121.990 121.990 118.334 3.656 RESID 135 (L): HA 5.127 5.127 5.087 0.040 RESID 135 (L): CA 50.294 50.294 53.003 -2.709 RESID 135 (L): CB 40.538 40.538 44.367 -3.829 RESID 135 (L): H 8.178 8.178 8.095 0.083 RESID 136 (Y): N 117.324 117.324 117.006 0.318 RESID 136 (Y): HA 5.830 5.830 5.372 0.458 RESID 136 (Y): CA 53.600 53.600 56.739 -3.139 RESID 136 (Y): CB 40.320 40.320 43.212 -2.892 RESID 136 (Y): H 9.047 9.047 8.792 0.255 RESID 137 (L): N 122.045 122.045 120.719 1.326 RESID 137 (L): CB 43.737 43.737 46.664 -2.927 RESID 137 (L): H 8.794 8.794 9.065 -0.271 RESID 138 (C): N 121.348 121.348 124.880 -3.532 RESID 138 (C): HA 5.147 5.147 4.470 0.677 RESID 138 (C): CA 56.522 56.522 59.157 -2.635 RESID 138 (C): CB 25.346 25.346 27.378 -2.032 RESID 138 (C): H 8.407 8.407 8.675 -0.268 RESID 139 (V): N 117.725 117.725 123.503 -5.778 RESID 139 (V): HA 4.510 4.510 4.495 0.015 RESID 139 (V): CA 56.660 56.660 59.832 -3.172 RESID 139 (V): H 8.569 8.569 8.047 0.522 RESID 140 (S): N 115.876 115.876 120.667 -4.791 RESID 140 (S): HA 5.462 5.462 4.622 0.840 RESID 140 (S): CA 54.160 54.160 58.257 -4.097 RESID 140 (S): CB 63.074 63.074 63.833 -0.759 RESID 140 (S): H 8.381 8.381 8.494 -0.113 RESID 141 (S): N 122.830 122.830 116.532 6.298 RESID 141 (S): H 9.421 9.421 8.019 1.402 RESID 142 (P): HA 4.274 4.274 4.596 -0.322 RESID 142 (P): CA 62.400 62.400 64.234 -1.834 RESID 143 (T): N 103.085 103.085 111.445 -8.360 RESID 143 (T): HA 4.402 4.402 4.335 0.067 RESID 143 (T): CA 58.600 58.600 62.356 -3.756 RESID 143 (T): CB 67.656 67.656 69.578 -1.922 RESID 143 (T): H 7.621 7.621 8.132 -0.511 RESID 144 (I): N 125.180 125.180 120.231 4.949 RESID 144 (I): HA 4.304 4.304 4.481 -0.177 RESID 144 (I): CA 57.040 57.040 59.074 -2.034 RESID 144 (I): CB 36.000 36.000 38.975 -2.975 RESID 144 (I): H 7.588 7.588 7.330 0.258 RESID 145 (K): N 125.600 125.600 118.475 7.125 RESID 145 (K): HA 4.526 4.526 4.574 -0.048 RESID 145 (K): CA 51.000 51.000 56.057 -5.057 RESID 145 (K): CB 29.939 29.939 33.802 -3.863 RESID 145 (K): H 8.381 8.381 8.335 0.046 RESID 146 (D): N 123.190 123.190 115.306 7.884 RESID 146 (D): HA 3.844 3.844 4.812 -0.968 RESID 146 (D): CA 52.156 52.156 53.361 -1.205 RESID 146 (D): CB 36.184 36.184 43.421 -7.237 RESID 146 (D): H 8.848 8.848 7.621 1.227 RESID 147 (K): N 122.837 122.837 120.126 2.711 RESID 147 (K): H 8.767 8.767 8.818 -0.051 RESID 148 (P): CB 28.212 28.212 31.429 -3.217 RESID 149 (V): N 124.051 124.051 118.589 5.462 RESID 149 (V): HA 5.130 5.130 4.815 0.315 RESID 149 (V): CA 56.522 56.522 59.415 -2.893 RESID 149 (V): CB 29.926 29.926 35.156 -5.230 RESID 149 (V): H 9.184 9.184 8.911 0.273 RESID 150 (Q): N 124.542 124.542 124.519 0.023 RESID 150 (Q): CB 26.000 26.000 29.913 -3.913 RESID 150 (Q): H 8.712 8.712 8.234 0.478 RESID 151 (I): N 128.463 128.463 120.459 8.004 RESID 151 (I): CB 34.800 34.800 41.953 -7.153 RESID 151 (I): H 8.605 8.605 7.778 0.827 RESID 152 (R): N 125.470 125.470 124.198 1.272 RESID 152 (R): HA 5.306 5.306 4.896 0.410 RESID 152 (R): CA 49.760 49.760 53.775 -4.015 RESID 152 (R): H 9.426 9.426 9.001 0.425 RESID 153 (P): HA 5.169 5.169 4.762 0.407 RESID 153 (P): CA 58.800 58.800 62.375 -3.575 RESID 153 (P): CB 30.312 30.312 32.707 -2.395 RESID 154 (W): N 124.495 124.495 121.669 2.826 RESID 154 (W): HA 5.136 5.136 4.875 0.261 RESID 154 (W): CA 53.100 53.100 56.734 -3.634 RESID 154 (W): H 10.817 10.817 8.193 2.624 RESID 155 (N): N 128.500 128.500 120.302 8.198 RESID 155 (N): HA 4.526 4.526 4.759 -0.233 RESID 155 (N): CA 49.280 49.280 51.939 -2.659 RESID 155 (N): CB 35.330 35.330 40.518 -5.188 RESID 155 (N): H 8.287 8.287 7.538 0.749 RESID 156 (L): N 124.100 124.100 120.603 3.497 RESID 156 (L): HA 4.241 4.241 4.661 -0.420 RESID 156 (L): CA 53.940 53.940 55.413 -1.473 RESID 156 (L): CB 38.056 38.056 41.045 -2.989 RESID 156 (L): H 8.416 8.416 8.547 -0.131 RESID 157 (S): N 112.800 112.800 116.717 -3.917 RESID 157 (S): HA 4.323 4.323 4.493 -0.170 RESID 157 (S): CA 57.180 57.180 60.487 -3.307 RESID 157 (S): CB 59.800 59.800 64.066 -4.266 RESID 157 (S): H 8.655 8.655 8.083 0.572 RESID 158 (D): N 119.308 119.308 120.226 -0.918 RESID 158 (D): HA 4.976 4.976 4.975 0.001 RESID 158 (D): CA 52.200 52.200 54.053 -1.853 RESID 158 (D): CB 37.330 37.330 41.863 -4.533 RESID 158 (D): H 7.825 7.825 7.770 0.055 RESID 159 (S): N 111.663 111.663 115.644 -3.981 RESID 159 (S): HA 4.532 4.532 4.621 -0.089 RESID 159 (S): CA 57.400 57.400 60.369 -2.969 RESID 159 (S): CB 61.000 61.000 63.951 -2.951 RESID 159 (S): H 7.715 7.715 8.884 -1.169 RESID 160 (D): N 118.997 118.997 114.566 4.431 RESID 160 (D): HA 5.342 5.342 5.031 0.311 RESID 160 (D): CA 51.400 51.400 53.211 -1.811 RESID 160 (D): CB 43.560 43.560 43.715 -0.154 RESID 160 (D): H 7.428 7.428 7.632 -0.204 RESID 161 (F): N 120.784 120.784 117.985 2.799 RESID 161 (F): CB 38.388 38.388 43.217 -4.829 RESID 161 (F): H 8.805 8.805 8.693 0.112 RESID 162 (V): N 128.592 128.592 118.317 10.275 RESID 162 (V): HA 3.926 3.926 4.618 -0.692 RESID 162 (V): CA 58.800 58.800 59.789 -0.990 RESID 162 (V): CB 28.600 28.600 35.554 -6.955 RESID 162 (V): H 8.126 8.126 7.583 0.543 RESID 163 (M): N 127.730 127.730 122.924 4.806 RESID 163 (M): HA 3.923 3.923 4.747 -0.824 RESID 163 (M): CA 53.600 53.600 55.346 -1.746 RESID 163 (M): CB 31.680 31.680 33.921 -2.241 RESID 163 (M): H 7.323 7.323 8.649 -1.326 RESID 164 (D): N 116.137 116.137 119.006 -2.869 RESID 164 (D): CB 38.550 38.550 43.045 -4.495 RESID 164 (D): H 7.829 7.829 7.780 0.049 RESID 166 (S): N 115.763 115.763 113.667 2.096 RESID 166 (S): HA 4.296 4.296 3.948 0.348 RESID 166 (S): CA 56.444 56.444 58.383 -1.939 RESID 166 (S): H 8.412 8.412 8.326 0.086 RESID 167 (Q): N 120.474 120.474 120.539 -0.065 RESID 167 (Q): CB 26.384 26.384 28.741 -2.357 RESID 167 (Q): H 7.057 7.057 7.820 -0.763 RESID 168 (P): HA 4.298 4.298 4.240 0.058 RESID 168 (P): CA 58.851 58.851 63.545 -4.694 RESID 168 (P): CB 29.022 29.022 32.063 -3.041 RESID 169 (L): N 122.858 122.858 122.333 0.525 RESID 169 (L): HA 3.880 3.880 4.568 -0.688 RESID 169 (L): CA 51.825 51.825 53.694 -1.869 RESID 169 (L): CB 37.644 37.644 44.486 -6.842 RESID 169 (L): H 8.276 8.276 8.091 0.185 RESID 170 (D): N 125.147 125.147 119.809 5.338 RESID 170 (D): HA 5.034 5.034 5.010 0.024 RESID 170 (D): CA 46.658 46.658 52.187 -5.529 RESID 170 (D): CB 39.500 39.500 43.722 -4.222 RESID 170 (D): H 8.526 8.526 8.558 -0.032 RESID 171 (P): HA 4.185 4.185 4.374 -0.189 RESID 171 (P): CA 61.991 61.991 64.594 -2.603 RESID 172 (R): N 114.400 114.400 116.683 -2.283 RESID 172 (R): HA 4.151 4.151 4.184 -0.033 RESID 172 (R): CA 54.264 54.264 56.176 -1.912 RESID 172 (R): CB 26.100 26.100 29.044 -2.945 RESID 172 (R): H 8.021 8.021 8.174 -0.153 RESID 173 (K): N 116.709 116.709 117.267 -0.558 RESID 173 (K): HA 3.399 3.399 4.114 -0.715 RESID 173 (K): CA 52.241 52.241 55.176 -2.935 RESID 173 (K): CB 30.412 30.412 33.873 -3.461 RESID 173 (K): H 7.503 7.503 7.686 -0.183 RESID 174 (T): N 116.000 116.000 115.682 0.318 RESID 174 (T): HA 5.575 5.575 5.302 0.273 RESID 174 (T): CA 58.370 58.370 61.601 -3.231 RESID 174 (T): CB 66.440 66.440 72.071 -5.631 RESID 174 (T): H 7.021 7.021 7.192 -0.171 RESID 175 (I): N 118.745 118.745 124.073 -5.328 RESID 175 (I): HA 5.235 5.235 4.809 0.426 RESID 175 (I): CA 56.456 56.456 59.376 -2.920 RESID 175 (I): CB 36.360 36.360 41.872 -5.512 RESID 175 (I): H 9.553 9.553 9.104 0.449 RESID 176 (F): N 123.502 123.502 126.367 -2.865 RESID 176 (F): HA 5.018 5.018 5.215 -0.197 RESID 176 (F): CA 53.856 53.856 55.351 -1.495 RESID 176 (F): CB 38.872 38.872 43.081 -4.209 RESID 176 (F): H 9.532 9.532 8.730 0.802 RESID 177 (V): N 126.300 126.300 118.564 7.736 RESID 177 (V): CB 29.400 29.400 34.873 -5.473 RESID 177 (V): H 8.203 8.203 7.939 0.264 RESID 178 (G): N 113.435 113.435 111.526 1.909 RESID 178 (G): CA 41.712 41.712 44.252 -2.540 RESID 178 (G): H 9.187 9.187 8.804 0.383 RESID 179 (G): N 110.967 110.967 105.865 5.102 RESID 179 (G): CA 42.900 42.900 45.708 -2.808 RESID 179 (G): H 8.183 8.183 8.499 -0.316 RESID 180 (V): N 119.877 119.877 117.003 2.874 RESID 180 (V): HA 3.369 3.369 4.295 -0.926 RESID 180 (V): CA 57.674 57.674 59.288 -1.614 RESID 180 (V): CB 29.469 29.469 31.350 -1.881 RESID 180 (V): H 6.851 6.851 7.573 -0.722 RESID 184 (L): N 120.827 120.827 116.192 4.635 RESID 184 (L): HA 3.971 3.971 4.586 -0.615 RESID 184 (L): CA 53.100 53.100 54.209 -1.109 RESID 184 (L): CB 39.912 39.912 42.842 -2.930 RESID 184 (L): H 7.551 7.551 8.094 -0.543 RESID 185 (R): N 123.737 123.737 119.691 4.046 RESID 185 (R): HA 4.535 4.535 4.165 0.370 RESID 185 (R): CA 52.600 52.600 56.526 -3.926 RESID 185 (R): H 8.489 8.489 7.483 1.006 RESID 186 (A): N 125.300 125.300 126.121 -0.821 RESID 186 (A): HA 3.637 3.637 4.110 -0.473 RESID 186 (A): CA 53.700 53.700 54.381 -0.681 RESID 186 (A): CB 14.628 14.628 18.776 -4.148 RESID 186 (A): H 8.729 8.729 8.006 0.723 RESID 187 (V): N 115.513 115.513 118.349 -2.836 RESID 187 (V): HA 3.045 3.045 2.521 0.524 RESID 187 (V): CA 60.352 60.352 66.474 -6.122 RESID 187 (V): CB 27.370 27.370 31.258 -3.888 RESID 187 (V): H 8.821 8.821 8.044 0.777 RESID 188 (E): N 120.347 120.347 118.264 2.083 RESID 188 (E): HA 3.681 3.681 3.929 -0.248 RESID 188 (E): CA 55.270 55.270 58.317 -3.047 RESID 188 (E): H 6.242 6.242 7.737 -1.495 RESID 189 (L): N 119.337 119.337 121.012 -1.675 RESID 189 (L): HA 3.778 3.778 4.048 -0.270 RESID 189 (L): CA 54.688 54.688 57.328 -2.640 RESID 189 (L): CB 37.744 37.744 41.759 -4.015 RESID 189 (L): H 7.636 7.636 7.308 0.328 RESID 190 (A): N 118.085 118.085 121.335 -3.250 RESID 190 (A): HA 3.663 3.663 3.973 -0.310 RESID 190 (A): CA 52.445 52.445 54.804 -2.360 RESID 190 (A): CB 15.400 15.400 18.601 -3.201 RESID 190 (A): H 8.230 8.230 7.861 0.369 RESID 191 (M): N 115.808 115.808 117.568 -1.760 RESID 191 (M): HA 3.965 3.965 4.233 -0.268 RESID 191 (M): CA 55.656 55.656 57.962 -2.306 RESID 191 (M): CB 28.888 28.888 32.144 -3.256 RESID 191 (M): H 7.938 7.938 7.389 0.549 RESID 192 (I): N 120.537 120.537 118.914 1.623 RESID 192 (I): HA 3.637 3.637 3.924 -0.287 RESID 192 (I): CA 62.175 62.175 64.664 -2.489 RESID 192 (I): CB 35.991 35.991 37.745 -1.754 RESID 192 (I): H 8.304 8.304 7.552 0.752 RESID 193 (M): N 115.619 115.619 116.921 -1.302 RESID 193 (M): HA 4.426 4.426 4.525 -0.099 RESID 193 (M): CA 54.156 54.156 56.161 -2.005 RESID 193 (M): CB 28.556 28.556 32.259 -3.703 RESID 193 (M): H 7.742 7.742 7.642 0.100 RESID 194 (D): N 122.357 122.357 117.774 4.583 RESID 194 (D): HA 4.329 4.329 4.828 -0.499 RESID 194 (D): CA 55.200 55.200 55.406 -0.206 RESID 194 (D): CB 39.850 39.850 41.712 -1.862 RESID 194 (D): H 8.895 8.895 7.816 1.079 RESID 195 (R): N 118.759 118.759 119.008 -0.249 RESID 195 (R): HA 4.030 4.030 4.335 -0.305 RESID 195 (R): CA 55.629 55.629 57.221 -1.593 RESID 195 (R): CB 26.909 26.909 30.403 -3.494 RESID 195 (R): H 7.901 7.901 7.608 0.293 RESID 196 (L): N 117.379 117.379 118.308 -0.929 RESID 196 (L): HA 3.876 3.876 4.210 -0.334 RESID 196 (L): CA 54.184 54.184 55.609 -1.425 RESID 196 (L): CB 39.517 39.517 43.200 -3.683 RESID 196 (L): H 7.296 7.296 7.704 -0.408 RESID 197 (Y): N 114.500 114.500 117.509 -3.009 RESID 197 (Y): HA 4.883 4.883 4.699 0.184 RESID 197 (Y): CA 54.949 54.949 56.448 -1.499 RESID 197 (Y): CB 39.000 39.000 38.301 0.699 RESID 197 (Y): H 8.043 8.043 7.317 0.726 RESID 198 (G): N 110.963 110.963 108.169 2.794 RESID 198 (G): CA 41.400 41.400 46.044 -4.644 RESID 198 (G): H 8.175 8.175 7.967 0.208 RESID 199 (G): N 99.575 99.575 110.504 -10.929 RESID 199 (G): CA 44.301 44.301 44.929 -0.628 RESID 199 (G): H 7.858 7.858 9.333 -1.475 RESID 200 (V): N 121.490 121.490 120.788 0.702 RESID 200 (V): HA 3.786 3.786 4.118 -0.332 RESID 200 (V): CA 61.540 61.540 63.728 -2.188 RESID 200 (V): H 8.190 8.190 8.224 -0.034 RESID 201 (C): N 120.400 120.400 121.432 -1.032 RESID 201 (C): HA 5.031 5.031 4.885 0.146 RESID 201 (C): CA 53.600 53.600 57.681 -4.081 RESID 201 (C): CB 26.706 26.706 31.079 -4.373 RESID 201 (C): H 9.276 9.276 8.774 0.502 RESID 202 (Y): N 127.221 127.221 122.223 4.998 RESID 202 (Y): HA 5.293 5.293 5.195 0.098 RESID 202 (Y): CA 54.200 54.200 57.611 -3.411 RESID 202 (Y): CB 39.700 39.700 41.898 -2.198 RESID 202 (Y): H 7.854 7.854 7.730 0.124 RESID 203 (A): N 128.063 128.063 124.381 3.682 RESID 203 (A): CB 20.893 20.893 22.611 -1.718 RESID 203 (A): H 8.249 8.249 8.310 -0.061 RESID 204 (G): N 106.826 106.826 106.105 0.721 RESID 204 (G): CA 41.300 41.300 45.516 -4.216 RESID 204 (G): H 8.896 8.896 8.362 0.534 RESID 205 (I): N 121.973 121.973 118.633 3.340 RESID 205 (I): HA 3.636 3.636 4.248 -0.612 RESID 205 (I): CA 53.824 53.824 57.958 -4.134 RESID 205 (I): CB 36.219 36.219 39.245 -3.026 RESID 205 (I): H 8.983 8.983 7.903 1.080 RESID 206 (D): N 129.096 129.096 123.261 5.835 RESID 206 (D): CB 37.356 37.356 41.843 -4.487 RESID 206 (D): H 8.867 8.867 8.066 0.801 RESID 207 (T): N 112.733 112.733 115.970 -3.237 RESID 207 (T): CB 69.138 69.138 72.262 -3.124 RESID 207 (T): H 8.198 8.198 8.448 -0.250 RESID 208 (D): N 122.752 122.752 120.239 2.513 RESID 208 (D): CB 38.600 38.600 44.402 -5.802 RESID 208 (D): H 8.705 8.705 7.911 0.794 RESID 209 (P): HA 4.385 4.385 4.314 0.071 RESID 209 (P): CA 61.536 61.536 64.012 -2.476 RESID 210 (E): N 117.877 117.877 118.182 -0.305 RESID 210 (E): HA 4.312 4.312 4.149 0.163 RESID 210 (E): CA 55.400 55.400 58.547 -3.147 RESID 210 (E): CB 27.400 27.400 29.663 -2.263 RESID 210 (E): H 7.912 7.912 8.603 -0.691 RESID 211 (L): N 118.725 118.725 117.760 0.965 RESID 211 (L): HA 4.475 4.475 4.593 -0.118 RESID 211 (L): CA 51.300 51.300 55.089 -3.789 RESID 211 (L): H 9.869 9.869 7.571 2.298 RESID 212 (K): N 120.489 120.489 117.051 3.438 RESID 212 (K): HA 4.166 4.166 3.993 0.173 RESID 212 (K): CA 53.370 53.370 57.722 -4.352 RESID 212 (K): H 8.177 8.177 7.941 0.236 RESID 213 (Y): N 119.084 119.084 115.678 3.406 RESID 213 (Y): H 7.624 7.624 7.621 0.003 RESID 214 (P): HA 4.526 4.526 4.880 -0.354 RESID 214 (P): CA 60.514 60.514 61.763 -1.249 RESID 215 (K): N 119.227 119.227 118.856 0.371 RESID 215 (K): HA 4.380 4.380 4.266 0.114 RESID 215 (K): CA 52.600 52.600 54.879 -2.279 RESID 215 (K): CB 30.856 30.856 35.096 -4.240 RESID 215 (K): H 8.486 8.486 8.247 0.239 RESID 216 (G): N 108.763 108.763 105.955 2.808 RESID 216 (G): CA 42.800 42.800 44.521 -1.721 RESID 216 (G): H 8.239 8.239 7.973 0.266 RESID 217 (A): N 121.000 121.000 121.946 -0.946 RESID 217 (A): HA 4.959 4.959 3.786 1.173 RESID 217 (A): CA 47.923 47.923 52.883 -4.960 RESID 217 (A): CB 20.406 20.406 18.974 1.432 RESID 217 (A): H 7.579 7.579 8.091 -0.512 RESID 218 (G): N 106.354 106.354 104.871 1.483 RESID 218 (G): CA 42.433 42.433 44.136 -1.703 RESID 218 (G): H 8.564 8.564 7.688 0.876 RESID 219 (R): N 118.822 118.822 116.848 1.974 RESID 219 (R): HA 5.571 5.571 5.221 0.350 RESID 219 (R): CA 51.556 51.556 53.916 -2.361 RESID 219 (R): CB 32.156 32.156 33.366 -1.210 RESID 219 (R): H 9.130 9.130 8.649 0.481 RESID 220 (V): N 118.600 118.600 119.098 -0.498 RESID 220 (V): CB 31.980 31.980 36.623 -4.643 RESID 220 (V): H 8.255 8.255 8.107 0.148 RESID 221 (A): N 129.942 129.942 125.399 4.543 RESID 221 (A): HA 5.255 5.255 5.426 -0.171 RESID 221 (A): CA 47.541 47.541 49.469 -1.928 RESID 221 (A): CB 19.670 19.670 22.840 -3.170 RESID 221 (A): H 9.174 9.174 8.861 0.313 RESID 222 (F): N 120.412 120.412 118.717 1.695 RESID 222 (F): HA 5.576 5.576 5.163 0.413 RESID 222 (F): CA 53.756 53.756 56.868 -3.112 RESID 222 (F): CB 40.012 40.012 42.884 -2.872 RESID 222 (F): H 8.593 8.593 8.576 0.017 RESID 223 (S): N 113.626 113.626 115.483 -1.857 RESID 223 (S): HA 4.571 4.571 4.472 0.099 RESID 223 (S): CA 54.656 54.656 59.744 -5.088 RESID 223 (S): CB 61.500 61.500 63.880 -2.380 RESID 223 (S): H 10.174 10.174 8.488 1.686 RESID 224 (N): N 116.627 116.627 118.748 -2.121 RESID 224 (N): HA 5.065 5.065 5.023 0.042 RESID 224 (N): CA 49.080 49.080 52.436 -3.356 RESID 224 (N): CB 39.400 39.400 40.865 -1.466 RESID 224 (N): H 7.408 7.408 7.977 -0.569 RESID 226 (Q): N 119.285 119.285 120.369 -1.084 RESID 226 (Q): HA 3.963 3.963 4.223 -0.260 RESID 226 (Q): CA 56.956 56.956 58.515 -1.559 RESID 226 (Q): CB 24.619 24.619 28.184 -3.565 RESID 226 (Q): H 8.333 8.333 8.403 -0.070 RESID 227 (S): N 119.603 119.603 115.252 4.351 RESID 227 (S): HA 3.980 3.980 4.071 -0.091 RESID 227 (S): CA 59.900 59.900 61.454 -1.554 RESID 227 (S): H 8.552 8.552 8.302 0.250 RESID 228 (Y): N 119.238 119.238 123.046 -3.808 RESID 228 (Y): HA 3.092 3.092 3.768 -0.676 RESID 228 (Y): CA 57.647 57.647 60.987 -3.340 RESID 228 (Y): CB 35.000 35.000 38.395 -3.395 RESID 228 (Y): H 6.406 6.406 7.409 -1.003 RESID 229 (I): N 117.976 117.976 114.172 3.804 RESID 229 (I): HA 3.305 3.305 3.354 -0.049 RESID 229 (I): CA 59.555 59.555 63.055 -3.500 RESID 229 (I): CB 33.770 33.770 37.552 -3.782 RESID 229 (I): H 8.335 8.335 7.356 0.979 RESID 230 (A): N 125.103 125.103 120.152 4.951 RESID 230 (A): HA 3.843 3.843 4.194 -0.351 RESID 230 (A): CA 51.974 51.974 53.772 -1.798 RESID 230 (A): CB 14.870 14.870 18.501 -3.631 RESID 230 (A): H 7.846 7.846 7.374 0.472 RESID 231 (A): N 121.300 121.300 120.730 0.570 RESID 231 (A): HA 2.892 2.892 3.656 -0.764 RESID 231 (A): CA 51.377 51.377 53.449 -2.072 RESID 231 (A): CB 15.256 15.256 19.436 -4.181 RESID 231 (A): H 7.089 7.089 7.134 -0.045 RESID 232 (I): N 110.635 110.635 111.097 -0.462 RESID 232 (I): HA 3.606 3.606 4.312 -0.706 RESID 232 (I): CA 59.771 59.771 59.970 -0.199 RESID 232 (I): CB 34.000 34.000 37.587 -3.587 RESID 232 (I): H 7.622 7.622 7.161 0.461 RESID 233 (S): N 116.296 116.296 116.677 -0.381 RESID 233 (S): HA 4.114 4.114 4.271 -0.157 RESID 233 (S): CA 57.670 57.670 59.681 -2.011 RESID 233 (S): CB 59.844 59.844 63.893 -4.049 RESID 233 (S): H 7.870 7.870 7.814 0.056 RESID 234 (A): N 124.630 124.630 122.188 2.442 RESID 234 (A): HA 4.325 4.325 4.502 -0.177 RESID 234 (A): CA 50.156 50.156 51.660 -1.504 RESID 234 (A): CB 15.990 15.990 20.662 -4.672 RESID 234 (A): H 7.149 7.149 6.999 0.150 RESID 235 (R): N 114.759 114.759 119.985 -5.226 RESID 235 (R): HA 3.765 3.765 3.938 -0.173 RESID 235 (R): CA 57.750 57.750 58.035 -0.285 RESID 235 (R): CB 26.700 26.700 30.705 -4.005 RESID 235 (R): H 7.422 7.422 8.495 -1.073 RESID 236 (F): N 117.014 117.014 116.267 0.747 RESID 236 (F): HA 5.663 5.663 5.532 0.131 RESID 236 (F): CA 52.925 52.925 56.345 -3.420 RESID 236 (F): CB 38.604 38.604 41.184 -2.579 RESID 236 (F): H 8.421 8.421 7.676 0.745 RESID 237 (V): N 120.780 120.780 119.669 1.111 RESID 237 (V): HA 4.319 4.319 4.618 -0.299 RESID 237 (V): CA 57.200 57.200 59.479 -2.279 RESID 237 (V): CB 32.790 32.790 32.941 -0.150 RESID 237 (V): H 8.742 8.742 7.970 0.772 RESID 238 (Q): N 126.744 126.744 119.916 6.828 RESID 238 (Q): HA 4.413 4.413 4.694 -0.281 RESID 238 (Q): CA 51.800 51.800 55.531 -3.731 RESID 238 (Q): CB 24.970 24.970 29.772 -4.802 RESID 238 (Q): H 8.605 8.605 8.135 0.470 RESID 239 (L): N 128.655 128.655 125.949 2.706 RESID 239 (L): HA 4.278 4.278 4.760 -0.482 RESID 239 (L): CA 51.400 51.400 54.829 -3.429 RESID 239 (L): CB 38.950 38.950 43.634 -4.684 RESID 239 (L): H 9.109 9.109 8.664 0.445 RESID 240 (Q): N 123.073 123.073 121.721 1.352 RESID 240 (Q): HA 5.158 5.158 5.149 0.009 RESID 240 (Q): CA 51.336 51.336 54.812 -3.476 RESID 240 (Q): CB 27.440 27.440 32.871 -5.431 RESID 240 (Q): H 7.914 7.914 8.659 -0.745 RESID 241 (H): N 124.563 124.563 119.714 4.849 RESID 241 (H): HA 4.474 4.474 4.687 -0.213 RESID 241 (H): CA 53.544 53.544 55.529 -1.985 RESID 241 (H): CB 29.380 29.380 31.309 -1.929 RESID 241 (H): H 8.410 8.410 8.458 -0.048 RESID 243 (E): HA 4.184 4.184 3.869 0.316 RESID 243 (E): CA 53.556 53.556 57.708 -4.152 RESID 244 (I): N 122.000 122.000 119.358 2.642 RESID 244 (I): CB 34.812 34.812 40.288 -5.476 RESID 244 (I): H 8.175 8.175 7.509 0.666 RESID 245 (D): N 128.457 128.457 124.040 4.417 RESID 245 (D): HA 5.239 5.239 5.483 -0.244 RESID 245 (D): CA 50.399 50.399 52.404 -2.005 RESID 245 (D): CB 38.200 38.200 43.664 -5.464 RESID 245 (D): H 8.367 8.367 8.374 -0.007 RESID 246 (K): N 124.528 124.528 119.261 5.267 RESID 246 (K): HA 4.604 4.604 4.666 -0.062 RESID 246 (K): CA 51.500 51.500 55.037 -3.537 RESID 246 (K): CB 33.700 33.700 36.851 -3.151 RESID 246 (K): H 8.604 8.604 8.676 -0.072 RESID 247 (R): N 127.781 127.781 119.127 8.654 RESID 247 (R): HA 4.817 4.817 5.538 -0.721 RESID 247 (R): CA 53.000 53.000 54.604 -1.604 RESID 247 (R): CB 28.125 28.125 33.662 -5.537 RESID 247 (R): H 8.563 8.563 8.406 0.157 RESID 248 (V): N 121.150 121.150 118.679 2.471 RESID 248 (V): HA 4.909 4.909 4.411 0.498 RESID 248 (V): CA 56.105 56.105 61.064 -4.959 RESID 248 (V): CB 30.376 30.376 36.505 -6.129 RESID 248 (V): H 9.122 9.122 8.446 0.676 RESID 249 (E): N 121.810 121.810 125.992 -4.182 RESID 249 (E): HA 5.024 5.024 4.593 0.431 RESID 249 (E): CA 51.188 51.188 54.733 -3.545 RESID 249 (E): CB 29.344 29.344 31.225 -1.881 RESID 249 (E): H 8.178 8.178 8.199 -0.021 RESID 250 (V): N 124.485 124.485 122.828 1.657 RESID 250 (V): HA 5.101 5.101 5.261 -0.160 RESID 250 (V): CA 57.286 57.286 59.159 -1.873 RESID 250 (V): CB 30.926 30.926 34.636 -3.710 RESID 250 (V): H 9.034 9.034 8.531 0.503 RESID 251 (K): N 123.500 123.500 119.000 4.500 RESID 251 (K): HA 4.954 4.954 4.840 0.114 RESID 251 (K): CA 50.134 50.134 53.263 -3.129 RESID 251 (K): CB 31.500 31.500 32.432 -0.932 RESID 251 (K): H 8.909 8.909 8.925 -0.016 RESID 252 (P): HA 4.559 4.559 4.545 0.014 RESID 252 (P): CA 61.000 61.000 63.623 -2.623 RESID 252 (P): CB 29.156 29.156 31.666 -2.510 RESID 253 (Y): N 124.363 124.363 127.194 -2.831 RESID 253 (Y): HA 4.433 4.433 4.344 0.089 RESID 253 (Y): CA 56.244 56.244 58.430 -2.186 RESID 253 (Y): CB 37.156 37.156 38.457 -1.301 RESID 253 (Y): H 8.558 8.558 7.926 0.632 RESID 254 (V): HA 3.956 3.956 3.633 0.323 RESID 254 (V): CA 58.105 58.105 62.447 -4.342 RESID 254 (V): CB 29.956 29.956 32.122 -2.166 N HA C CA CB H RESID 58 (E): 1.068 ----- ----- ----- ----- 0.560 RESID 59 (R): 2.387 ----- ----- ----- ----- -0.056 RESID 60 (V): 5.246 0.198 ----- -4.527 -2.291 -0.395 RESID 61 (E): 1.837 -0.318 ----- -0.581 -5.800 -0.064 RESID 62 (R): ----- ----- ----- ----- 0.106 ----- RESID 63 (Y): -1.998 0.578 ----- -2.815 -2.262 0.510 RESID 64 (S): -5.022 ----- ----- ----- ----- -0.119 RESID 65 (R): 10.490 0.164 ----- -1.501 -1.545 0.450 RESID 66 (K): 2.561 -0.205 ----- -3.068 ----- 0.765 RESID 67 (V): 8.511 -0.443 ----- -2.199 -2.462 1.183 RESID 68 (F): 2.863 ----- ----- ----- -4.718 -1.513 RESID 69 (V): 5.297 0.447 ----- -2.813 -4.904 -0.809 RESID 70 (G): -2.054 ----- ----- ----- ----- 1.118 RESID 71 (G): 3.174 ----- ----- -3.128 ----- -0.692 RESID 72 (L): ----- -0.573 ----- -2.523 ----- ----- RESID 74 (P): ----- -0.027 ----- -4.232 ----- ----- RESID 75 (D): -0.990 -0.623 ----- -5.082 -5.382 0.543 RESID 76 (I): -1.468 ----- ----- ----- -0.761 -1.245 RESID 77 (D): 4.274 -0.280 ----- -4.637 -2.759 0.011 RESID 78 (E): -1.331 -0.334 ----- -2.950 -0.573 0.041 RESID 79 (D): 4.702 -0.118 ----- -1.745 -3.928 0.400 RESID 80 (E): 3.086 -0.036 ----- -2.607 -2.961 -0.037 RESID 81 (I): 2.580 -0.516 ----- -0.938 -3.143 1.220 RESID 82 (T): 0.886 -0.447 ----- -1.036 -3.349 0.641 RESID 83 (A): 0.396 -0.475 ----- -1.567 -4.077 0.913 RESID 84 (S): -0.970 0.046 ----- -2.318 -3.015 0.235 RESID 85 (F): -1.506 -0.080 ----- -1.313 -0.670 -0.232 RESID 86 (R): -0.139 ----- ----- ----- -3.923 0.334 RESID 87 (R): -0.902 0.057 ----- -2.984 -3.975 -0.353 RESID 88 (F): 0.861 -0.257 ----- -1.470 -3.645 0.027 RESID 89 (G): 2.897 ----- ----- -2.669 ----- 0.263 RESID 90 (P): ----- -0.289 ----- -2.604 -3.373 ----- RESID 91 (L): 6.801 0.600 ----- -1.229 -4.116 0.138 RESID 92 (I): 2.800 -0.289 ----- -2.666 -2.540 -0.427 RESID 93 (V): 2.748 ----- ----- ----- -5.047 0.230 RESID 94 (D): 1.934 ----- ----- ----- -0.625 0.125 RESID 95 (W): 3.727 ----- ----- ----- ----- -0.065 RESID 98 (K): 2.305 -0.492 ----- 0.651 ----- 0.397 RESID 99 (A): ----- -0.351 ----- -0.268 -5.342 ----- RESID 100 (E): -2.334 -0.074 ----- -2.881 ----- -0.281 RESID 104 (Y): 4.786 ----- ----- ----- ----- -0.115 RESID 105 (F): -4.584 -0.129 ----- -3.017 -3.622 -0.567 RESID 108 (K): 3.561 ----- ----- ----- ----- 0.654 RESID 110 (Y): -3.074 -0.006 ----- -2.891 ----- -0.042 RESID 111 (A): -3.999 0.108 ----- -3.668 -3.345 -0.592 RESID 112 (F): -0.270 -0.040 ----- -4.394 -4.019 0.932 RESID 113 (L): -1.264 -0.616 ----- -5.174 -5.298 0.599 RESID 114 (L): 2.816 ----- ----- ----- -8.076 0.223 RESID 115 (F): 2.968 0.318 ----- -0.980 -6.424 0.007 RESID 116 (Q): 3.841 -0.533 ----- -0.744 -3.481 -0.912 RESID 117 (D): -2.731 0.064 ----- -4.007 -1.510 0.668 RESID 118 (E): 4.644 -0.488 ----- -1.475 ----- 0.410 RESID 119 (S): 3.041 ----- ----- ----- -2.454 0.730 RESID 120 (S): 0.382 -0.246 ----- -2.553 -2.812 0.111 RESID 121 (V): 0.268 0.830 ----- -5.176 -3.562 0.137 RESID 122 (Q): -3.080 -0.482 ----- -2.886 -3.035 -0.526 RESID 123 (A): -2.495 -0.072 ----- -3.060 -3.351 -0.312 RESID 124 (L): 4.750 -0.181 ----- -2.721 -2.633 0.256 RESID 125 (I): 3.079 -0.406 ----- -1.098 -2.944 0.792 RESID 126 (D): -2.602 -0.161 ----- -2.200 -3.946 0.523 RESID 127 (A): -0.197 -0.209 ----- -2.180 -1.479 0.170 RESID 128 (C): -1.409 -0.084 ----- 1.274 -3.119 0.192 RESID 129 (I): 0.729 -0.110 ----- -2.469 -2.588 0.147 RESID 130 (E): 6.295 0.748 ----- -3.784 -4.490 -0.010 RESID 131 (E): 5.789 -0.016 ----- -1.559 -1.955 0.379 RESID 132 (D): ----- -0.114 ----- -2.398 -2.951 ----- RESID 133 (G): -10.458 ----- ----- -3.347 ----- 0.609 RESID 134 (K): 4.752 -0.239 ----- -2.583 ----- 0.720 RESID 135 (L): 3.656 0.040 ----- -2.709 -3.829 0.083 RESID 136 (Y): 0.318 0.458 ----- -3.139 -2.892 0.255 RESID 137 (L): 1.326 ----- ----- ----- -2.927 -0.271 RESID 138 (C): -3.532 0.677 ----- -2.635 -2.032 -0.268 RESID 139 (V): -5.778 0.015 ----- -3.172 ----- 0.522 RESID 140 (S): -4.791 0.840 ----- -4.097 -0.759 -0.113 RESID 141 (S): 6.298 ----- ----- ----- ----- 1.402 RESID 142 (P): ----- -0.322 ----- -1.834 ----- ----- RESID 143 (T): -8.360 0.067 ----- -3.756 -1.922 -0.511 RESID 144 (I): 4.949 -0.177 ----- -2.034 -2.975 0.258 RESID 145 (K): 7.125 -0.048 ----- -5.057 -3.863 0.046 RESID 146 (D): 7.884 -0.968 ----- -1.205 -7.237 1.227 RESID 147 (K): 2.711 ----- ----- ----- ----- -0.051 RESID 148 (P): ----- ----- ----- ----- -3.217 ----- RESID 149 (V): 5.462 0.315 ----- -2.893 -5.230 0.273 RESID 150 (Q): 0.023 ----- ----- ----- -3.913 0.478 RESID 151 (I): 8.004 ----- ----- ----- -7.153 0.827 RESID 152 (R): 1.272 0.410 ----- -4.015 ----- 0.425 RESID 153 (P): ----- 0.407 ----- -3.575 -2.395 ----- RESID 154 (W): 2.826 0.261 ----- -3.634 ----- 2.624 RESID 155 (N): 8.198 -0.233 ----- -2.659 -5.188 0.749 RESID 156 (L): 3.497 -0.420 ----- -1.473 -2.989 -0.131 RESID 157 (S): -3.917 -0.170 ----- -3.307 -4.266 0.572 RESID 158 (D): -0.918 0.001 ----- -1.853 -4.533 0.055 RESID 159 (S): -3.981 -0.089 ----- -2.969 -2.951 -1.169 RESID 160 (D): 4.431 0.311 ----- -1.811 -0.154 -0.204 RESID 161 (F): 2.799 ----- ----- ----- -4.829 0.112 RESID 162 (V): 10.275 -0.692 ----- -0.990 -6.955 0.543 RESID 163 (M): 4.806 -0.824 ----- -1.746 -2.241 -1.326 RESID 164 (D): -2.869 ----- ----- ----- -4.495 0.049 RESID 166 (S): 2.096 0.348 ----- -1.939 ----- 0.086 RESID 167 (Q): -0.065 ----- ----- ----- -2.357 -0.763 RESID 168 (P): ----- 0.058 ----- -4.694 -3.041 ----- RESID 169 (L): 0.525 -0.688 ----- -1.869 -6.842 0.185 RESID 170 (D): 5.338 0.024 ----- -5.529 -4.222 -0.032 RESID 171 (P): ----- -0.189 ----- -2.603 ----- ----- RESID 172 (R): -2.283 -0.033 ----- -1.912 -2.945 -0.153 RESID 173 (K): -0.558 -0.715 ----- -2.935 -3.461 -0.183 RESID 174 (T): 0.318 0.273 ----- -3.231 -5.631 -0.171 RESID 175 (I): -5.328 0.426 ----- -2.920 -5.512 0.449 RESID 176 (F): -2.865 -0.197 ----- -1.495 -4.209 0.802 RESID 177 (V): 7.736 ----- ----- ----- -5.473 0.264 RESID 178 (G): 1.909 ----- ----- -2.540 ----- 0.383 RESID 179 (G): 5.102 ----- ----- -2.808 ----- -0.316 RESID 180 (V): 2.874 -0.926 ----- -1.614 -1.881 -0.722 RESID 184 (L): 4.635 -0.615 ----- -1.109 -2.930 -0.543 RESID 185 (R): 4.046 0.370 ----- -3.926 ----- 1.006 RESID 186 (A): -0.821 -0.473 ----- -0.681 -4.148 0.723 RESID 187 (V): -2.836 0.524 ----- -6.122 -3.888 0.777 RESID 188 (E): 2.083 -0.248 ----- -3.047 ----- -1.495 RESID 189 (L): -1.675 -0.270 ----- -2.640 -4.015 0.328 RESID 190 (A): -3.250 -0.310 ----- -2.360 -3.201 0.369 RESID 191 (M): -1.760 -0.268 ----- -2.306 -3.256 0.549 RESID 192 (I): 1.623 -0.287 ----- -2.489 -1.754 0.752 RESID 193 (M): -1.302 -0.099 ----- -2.005 -3.703 0.100 RESID 194 (D): 4.583 -0.499 ----- -0.206 -1.862 1.079 RESID 195 (R): -0.249 -0.305 ----- -1.593 -3.494 0.293 RESID 196 (L): -0.929 -0.334 ----- -1.425 -3.683 -0.408 RESID 197 (Y): -3.009 0.184 ----- -1.499 0.699 0.726 RESID 198 (G): 2.794 ----- ----- -4.644 ----- 0.208 RESID 199 (G): -10.929 ----- ----- -0.628 ----- -1.475 RESID 200 (V): 0.702 -0.332 ----- -2.188 ----- -0.034 RESID 201 (C): -1.032 0.146 ----- -4.081 -4.373 0.502 RESID 202 (Y): 4.998 0.098 ----- -3.411 -2.198 0.124 RESID 203 (A): 3.682 ----- ----- ----- -1.718 -0.061 RESID 204 (G): 0.721 ----- ----- -4.216 ----- 0.534 RESID 205 (I): 3.340 -0.612 ----- -4.134 -3.026 1.080 RESID 206 (D): 5.835 ----- ----- ----- -4.487 0.801 RESID 207 (T): -3.237 ----- ----- ----- -3.124 -0.250 RESID 208 (D): 2.513 ----- ----- ----- -5.802 0.794 RESID 209 (P): ----- 0.071 ----- -2.476 ----- ----- RESID 210 (E): -0.305 0.163 ----- -3.147 -2.263 -0.691 RESID 211 (L): 0.965 -0.118 ----- -3.789 ----- 2.298 RESID 212 (K): 3.438 0.173 ----- -4.352 ----- 0.236 RESID 213 (Y): 3.406 ----- ----- ----- ----- 0.003 RESID 214 (P): ----- -0.354 ----- -1.249 ----- ----- RESID 215 (K): 0.371 0.114 ----- -2.279 -4.240 0.239 RESID 216 (G): 2.808 ----- ----- -1.721 ----- 0.266 RESID 217 (A): -0.946 1.173 ----- -4.960 1.432 -0.512 RESID 218 (G): 1.483 ----- ----- -1.703 ----- 0.876 RESID 219 (R): 1.974 0.350 ----- -2.361 -1.210 0.481 RESID 220 (V): -0.498 ----- ----- ----- -4.643 0.148 RESID 221 (A): 4.543 -0.171 ----- -1.928 -3.170 0.313 RESID 222 (F): 1.695 0.413 ----- -3.112 -2.872 0.017 RESID 223 (S): -1.857 0.099 ----- -5.088 -2.380 1.686 RESID 224 (N): -2.121 0.042 ----- -3.356 -1.466 -0.569 RESID 226 (Q): -1.084 -0.260 ----- -1.559 -3.565 -0.070 RESID 227 (S): 4.351 -0.091 ----- -1.554 ----- 0.250 RESID 228 (Y): -3.808 -0.676 ----- -3.340 -3.395 -1.003 RESID 229 (I): 3.804 -0.049 ----- -3.500 -3.782 0.979 RESID 230 (A): 4.951 -0.351 ----- -1.798 -3.631 0.472 RESID 231 (A): 0.570 -0.764 ----- -2.072 -4.181 -0.045 RESID 232 (I): -0.462 -0.706 ----- -0.199 -3.587 0.461 RESID 233 (S): -0.381 -0.157 ----- -2.011 -4.049 0.056 RESID 234 (A): 2.442 -0.177 ----- -1.504 -4.672 0.150 RESID 235 (R): -5.226 -0.173 ----- -0.285 -4.005 -1.073 RESID 236 (F): 0.747 0.131 ----- -3.420 -2.579 0.745 RESID 237 (V): 1.111 -0.299 ----- -2.279 -0.150 0.772 RESID 238 (Q): 6.828 -0.281 ----- -3.731 -4.802 0.470 RESID 239 (L): 2.706 -0.482 ----- -3.429 -4.684 0.445 RESID 240 (Q): 1.352 0.009 ----- -3.476 -5.431 -0.745 RESID 241 (H): 4.849 -0.213 ----- -1.985 -1.929 -0.048 RESID 243 (E): ----- 0.316 ----- -4.152 ----- ----- RESID 244 (I): 2.642 ----- ----- ----- -5.476 0.666 RESID 245 (D): 4.417 -0.244 ----- -2.005 -5.464 -0.007 RESID 246 (K): 5.267 -0.062 ----- -3.537 -3.151 -0.072 RESID 247 (R): 8.654 -0.721 ----- -1.604 -5.537 0.157 RESID 248 (V): 2.471 0.498 ----- -4.959 -6.129 0.676 RESID 249 (E): -4.182 0.431 ----- -3.545 -1.881 -0.021 RESID 250 (V): 1.657 -0.160 ----- -1.873 -3.710 0.503 RESID 251 (K): 4.500 0.114 ----- -3.129 -0.932 -0.016 RESID 252 (P): ----- 0.014 ----- -2.623 -2.510 ----- RESID 253 (Y): -2.831 0.089 ----- -2.186 -1.301 0.632 RESID 254 (V): ----- 0.323 ----- -4.342 -2.166 ----- DATA CS_STAT_INFO N RMS: 3.923 ppm Count: 166 Average Difference: -1.311 +/- 3.709 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 160 Average Difference: 0.076 +/- 0.386 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: 2.918 ppm Count: 150 Average Difference: 2.625 +/- 1.279 ppm DATA CS_STAT_INFO CB RMS: 3.767 ppm Count: 140 Average Difference: 3.404 +/- 1.621 ppm DATA CS_STAT_INFO HN RMS: 0.650 ppm Count: 166 Average Difference: -0.186 +/- 0.625 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.468 35.468 40.342 -4.874 RESID 58 (E): N 120.363 120.363 118.771 1.592 RESID 58 (E): H 8.395 8.395 8.366 0.029 RESID 59 (R): N 122.663 122.663 119.503 3.160 RESID 59 (R): H 8.325 8.325 8.274 0.051 RESID 60 (V): N 123.499 123.499 117.620 5.879 RESID 60 (V): HA 4.104 4.104 3.589 0.515 RESID 60 (V): CA 58.633 58.633 62.942 -4.309 RESID 60 (V): CB 29.469 29.469 30.534 -1.065 RESID 60 (V): H 8.178 8.178 8.555 -0.377 RESID 61 (E): N 125.053 125.053 119.390 5.663 RESID 61 (E): HA 4.227 4.227 4.291 -0.064 RESID 61 (E): CA 53.560 53.560 56.101 -2.541 RESID 61 (E): CB 27.328 27.328 30.866 -3.538 RESID 61 (E): H 8.409 8.409 8.195 0.214 RESID 62 (R): CB 30.083 30.083 29.857 0.226 RESID 63 (Y): N 119.617 119.617 122.158 -2.541 RESID 63 (Y): HA 5.614 5.614 4.624 0.990 RESID 63 (Y): CA 53.400 53.400 57.662 -4.262 RESID 63 (Y): CB 39.590 39.590 42.833 -3.243 RESID 63 (Y): H 8.834 8.834 8.224 0.610 RESID 64 (S): N 111.147 111.147 115.623 -4.476 RESID 64 (S): H 8.671 8.671 8.126 0.545 RESID 65 (R): N 126.377 126.377 122.422 3.955 RESID 65 (R): HA 4.164 4.164 4.474 -0.310 RESID 65 (R): CA 56.006 56.006 56.563 -0.557 RESID 65 (R): CB 27.010 27.010 30.079 -3.069 RESID 65 (R): H 8.962 8.962 8.785 0.177 RESID 66 (K): N 120.363 120.363 122.088 -1.725 RESID 66 (K): HA 5.252 5.252 5.313 -0.061 RESID 66 (K): CA 51.494 51.494 55.292 -3.798 RESID 66 (K): H 8.277 8.277 7.685 0.592 RESID 67 (V): N 127.169 127.169 124.274 2.895 RESID 67 (V): HA 4.381 4.381 4.557 -0.176 RESID 67 (V): CA 57.844 57.844 60.502 -2.658 RESID 67 (V): CB 32.834 32.834 35.111 -2.277 RESID 67 (V): H 9.393 9.393 8.381 1.012 RESID 68 (F): N 127.439 127.439 128.050 -0.611 RESID 68 (F): CB 37.094 37.094 42.033 -4.939 RESID 68 (F): H 7.479 7.479 9.074 -1.595 RESID 69 (V): N 126.365 126.365 120.690 5.675 RESID 69 (V): HA 5.053 5.053 4.792 0.261 RESID 69 (V): CA 56.056 56.056 59.035 -2.979 RESID 69 (V): CB 30.388 30.388 34.820 -4.432 RESID 69 (V): H 7.950 7.950 8.691 -0.741 RESID 70 (G): N 109.507 109.507 111.969 -2.462 RESID 70 (G): H 8.748 8.748 8.337 0.411 RESID 71 (G): N 110.130 110.130 110.359 -0.229 RESID 71 (G): CA 42.756 42.756 44.987 -2.231 RESID 71 (G): H 7.877 7.877 8.319 -0.442 RESID 72 (L): HA 3.982 3.982 4.732 -0.750 RESID 72 (L): CA 50.088 50.088 52.212 -2.124 RESID 74 (P): HA 4.334 4.334 4.584 -0.250 RESID 74 (P): CA 60.614 60.614 63.944 -3.330 RESID 75 (D): N 114.536 114.536 118.181 -3.645 RESID 75 (D): HA 3.994 3.994 4.734 -0.740 RESID 75 (D): CA 48.860 48.860 54.842 -5.982 RESID 75 (D): CB 35.751 35.751 41.732 -5.981 RESID 75 (D): H 8.300 8.300 8.434 -0.134 RESID 76 (I): N 118.839 118.839 113.302 5.537 RESID 76 (I): CB 38.025 38.025 40.985 -2.960 RESID 76 (I): H 6.946 6.946 7.266 -0.320 RESID 77 (D): N 124.806 124.806 117.444 7.362 RESID 77 (D): HA 4.970 4.970 4.763 0.207 RESID 77 (D): CA 48.440 48.440 55.035 -6.595 RESID 77 (D): CB 39.635 39.635 42.895 -3.260 RESID 77 (D): H 8.119 8.119 8.846 -0.727 RESID 78 (E): N 117.942 117.942 117.378 0.564 RESID 78 (E): HA 3.865 3.865 4.596 -0.731 RESID 78 (E): CA 57.450 57.450 57.455 -0.005 RESID 78 (E): CB 29.787 29.787 30.872 -1.085 RESID 78 (E): H 8.607 8.607 8.095 0.512 RESID 79 (D): N 122.190 122.190 119.998 2.192 RESID 79 (D): HA 4.441 4.441 4.602 -0.161 RESID 79 (D): CA 54.640 54.640 56.642 -2.002 RESID 79 (D): CB 36.730 36.730 40.395 -3.665 RESID 79 (D): H 8.580 8.580 8.627 -0.047 RESID 80 (E): N 123.463 123.463 120.058 3.405 RESID 80 (E): HA 4.251 4.251 4.178 0.073 RESID 80 (E): CA 55.610 55.610 58.749 -3.139 RESID 80 (E): CB 26.515 26.515 29.166 -2.651 RESID 80 (E): H 8.601 8.601 8.928 -0.327 RESID 81 (I): N 122.290 122.290 112.252 10.038 RESID 81 (I): HA 3.592 3.592 4.368 -0.776 RESID 81 (I): CA 63.689 63.689 63.627 0.062 RESID 81 (I): CB 35.100 35.100 37.913 -2.813 RESID 81 (I): H 8.857 8.857 7.702 1.155 RESID 82 (T): N 116.051 116.051 116.491 -0.440 RESID 82 (T): HA 3.669 3.669 4.167 -0.498 RESID 82 (T): CA 65.000 65.000 65.775 -0.775 RESID 82 (T): CB 65.353 65.353 68.535 -3.182 RESID 82 (T): H 8.528 8.528 7.745 0.783 RESID 83 (A): N 121.471 121.471 121.329 0.142 RESID 83 (A): HA 4.019 4.019 4.583 -0.564 RESID 83 (A): CA 51.995 51.995 53.325 -1.330 RESID 83 (A): CB 15.133 15.133 19.150 -4.017 RESID 83 (A): H 8.349 8.349 7.406 0.943 RESID 84 (S): N 113.400 113.400 113.561 -0.161 RESID 84 (S): HA 4.223 4.223 4.203 0.020 RESID 84 (S): CA 58.724 58.724 60.144 -1.419 RESID 84 (S): CB 60.389 60.389 63.849 -3.460 RESID 84 (S): H 7.833 7.833 7.528 0.305 RESID 85 (F): N 114.599 114.599 116.010 -1.411 RESID 85 (F): HA 4.963 4.963 4.910 0.053 RESID 85 (F): CA 55.880 55.880 57.108 -1.228 RESID 85 (F): CB 38.832 38.832 39.860 -1.028 RESID 85 (F): H 7.496 7.496 7.538 -0.042 RESID 86 (R): N 121.909 121.909 121.989 -0.080 RESID 86 (R): CB 25.880 25.880 29.985 -4.105 RESID 86 (R): H 8.271 8.271 8.432 -0.161 RESID 87 (R): N 117.880 117.880 118.043 -0.163 RESID 87 (R): HA 4.050 4.050 4.116 -0.066 RESID 87 (R): CA 54.220 54.220 58.239 -4.019 RESID 87 (R): CB 25.306 25.306 29.107 -3.800 RESID 87 (R): H 7.910 7.910 8.529 -0.619 RESID 88 (F): N 118.900 118.900 118.034 0.866 RESID 88 (F): HA 4.562 4.562 4.780 -0.218 RESID 88 (F): CA 55.800 55.800 57.910 -2.110 RESID 88 (F): CB 35.200 35.200 39.918 -4.718 RESID 88 (F): H 7.683 7.683 7.712 -0.029 RESID 89 (G): N 110.827 110.827 105.591 5.236 RESID 89 (G): CA 41.556 41.556 44.508 -2.952 RESID 89 (G): H 7.753 7.753 7.462 0.291 RESID 90 (P): HA 4.343 4.343 4.654 -0.311 RESID 90 (P): CA 60.550 60.550 63.140 -2.590 RESID 90 (P): CB 29.152 29.152 32.468 -3.316 RESID 91 (L): N 121.283 121.283 118.122 3.161 RESID 91 (L): HA 5.067 5.067 4.854 0.213 RESID 91 (L): CA 52.156 52.156 52.566 -0.410 RESID 91 (L): CB 40.629 40.629 45.051 -4.422 RESID 91 (L): H 8.126 8.126 7.787 0.339 RESID 92 (I): N 116.247 116.247 113.160 3.087 RESID 92 (I): HA 4.364 4.364 4.721 -0.357 RESID 92 (I): CA 56.826 56.826 59.195 -2.369 RESID 92 (I): CB 38.677 38.677 41.114 -2.437 RESID 92 (I): H 7.710 7.710 8.424 -0.714 RESID 93 (V): N 123.750 123.750 118.979 4.771 RESID 93 (V): CB 30.370 30.370 35.855 -5.485 RESID 93 (V): H 8.546 8.546 8.241 0.305 RESID 94 (D): N 125.735 125.735 124.290 1.445 RESID 94 (D): CB 43.406 43.406 44.233 -0.827 RESID 94 (D): H 9.225 9.225 8.941 0.284 RESID 95 (W): N 117.467 117.467 118.727 -1.260 RESID 95 (W): H 7.707 7.707 7.734 -0.027 RESID 98 (K): N 123.557 123.557 122.477 1.080 RESID 98 (K): HA 3.705 3.705 3.085 0.620 RESID 98 (K): CA 57.056 57.056 58.178 -1.121 RESID 98 (K): H 7.822 7.822 7.652 0.170 RESID 99 (A): HA 4.117 4.117 4.102 0.015 RESID 99 (A): CA 50.970 50.970 53.051 -2.081 RESID 99 (A): CB 15.188 15.188 18.900 -3.712 RESID 100 (E): N 116.700 116.700 119.596 -2.896 RESID 100 (E): HA 4.198 4.198 4.359 -0.161 RESID 100 (E): CA 54.314 54.314 56.581 -2.267 RESID 100 (E): H 8.119 8.119 8.594 -0.475 RESID 104 (Y): N 122.500 122.500 118.040 4.460 RESID 104 (Y): H 8.486 8.486 8.352 0.134 RESID 105 (F): N 118.022 118.022 113.006 5.016 RESID 105 (F): HA 5.030 5.030 4.932 0.098 RESID 105 (F): CA 50.300 50.300 52.994 -2.694 RESID 105 (F): CB 37.016 37.016 37.229 -0.213 RESID 105 (F): H 7.588 7.588 7.889 -0.301 RESID 108 (K): N 117.363 117.363 119.042 -1.679 RESID 108 (K): H 8.111 8.111 8.156 -0.045 RESID 110 (Y): N 115.171 115.171 117.421 -2.250 RESID 110 (Y): HA 5.311 5.311 5.579 -0.268 RESID 110 (Y): CA 51.644 51.644 55.007 -3.363 RESID 110 (Y): H 7.051 7.051 7.209 -0.158 RESID 111 (A): N 118.700 118.700 122.300 -3.600 RESID 111 (A): HA 4.326 4.326 4.158 0.168 RESID 111 (A): CA 47.220 47.220 51.116 -3.896 RESID 111 (A): CB 19.236 19.236 22.772 -3.536 RESID 111 (A): H 8.436 8.436 9.048 -0.612 RESID 112 (F): N 114.117 114.117 115.768 -1.651 RESID 112 (F): HA 5.427 5.427 5.470 -0.043 RESID 112 (F): CA 52.500 52.500 56.649 -4.149 RESID 112 (F): CB 38.500 38.500 41.313 -2.813 RESID 112 (F): H 9.209 9.209 8.172 1.037 RESID 113 (L): N 120.873 120.873 123.462 -2.589 RESID 113 (L): HA 4.370 4.370 4.890 -0.520 RESID 113 (L): CA 49.200 49.200 54.904 -5.704 RESID 113 (L): CB 38.310 38.310 43.663 -5.353 RESID 113 (L): H 9.245 9.245 9.164 0.081 RESID 114 (L): N 124.400 124.400 123.191 1.209 RESID 114 (L): CB 37.230 37.230 43.535 -6.305 RESID 114 (L): H 8.883 8.883 8.996 -0.113 RESID 115 (F): N 124.600 124.600 124.310 0.290 RESID 115 (F): HA 5.162 5.162 4.808 0.354 RESID 115 (F): CA 56.500 56.500 58.182 -1.682 RESID 115 (F): CB 36.456 36.456 41.050 -4.594 RESID 115 (F): H 8.607 8.607 9.433 -0.826 RESID 116 (Q): N 121.736 121.736 119.257 2.479 RESID 116 (Q): HA 3.997 3.997 4.303 -0.306 RESID 116 (Q): CA 55.601 55.601 57.468 -1.867 RESID 116 (Q): CB 26.912 26.912 29.700 -2.788 RESID 116 (Q): H 8.183 8.183 8.886 -0.703 RESID 117 (D): N 117.409 117.409 118.283 -0.874 RESID 117 (D): HA 5.042 5.042 4.921 0.121 RESID 117 (D): CA 49.600 49.600 53.163 -3.563 RESID 117 (D): CB 41.779 41.779 43.702 -1.923 RESID 117 (D): H 8.982 8.982 8.251 0.731 RESID 118 (E): N 125.844 125.844 122.632 3.212 RESID 118 (E): HA 3.825 3.825 4.397 -0.572 RESID 118 (E): CA 57.140 57.140 58.349 -1.209 RESID 118 (E): H 9.323 9.323 8.928 0.395 RESID 119 (S): N 115.927 115.927 113.585 2.342 RESID 119 (S): CB 60.690 60.690 63.576 -2.886 RESID 119 (S): H 8.950 8.950 8.809 0.141 RESID 120 (S): N 119.663 119.663 119.624 0.039 RESID 120 (S): HA 4.149 4.149 4.432 -0.283 RESID 120 (S): CA 58.700 58.700 61.822 -3.122 RESID 120 (S): CB 60.644 60.644 63.420 -2.776 RESID 120 (S): H 7.714 7.714 7.888 -0.174 RESID 121 (V): N 120.000 120.000 120.111 -0.111 RESID 121 (V): HA 4.155 4.155 3.016 1.139 RESID 121 (V): CA 58.606 58.606 63.559 -4.953 RESID 121 (V): CB 27.800 27.800 31.421 -3.621 RESID 121 (V): H 7.434 7.434 7.056 0.378 RESID 122 (Q): N 117.037 117.037 119.937 -2.900 RESID 122 (Q): HA 3.693 3.693 3.852 -0.159 RESID 122 (Q): CA 55.360 55.360 58.188 -2.828 RESID 122 (Q): CB 25.100 25.100 27.903 -2.803 RESID 122 (Q): H 7.202 7.202 7.809 -0.608 RESID 123 (A): N 120.136 120.136 122.045 -1.909 RESID 123 (A): HA 4.127 4.127 3.978 0.149 RESID 123 (A): CA 51.920 51.920 54.556 -2.636 RESID 123 (A): CB 15.072 15.072 18.539 -3.467 RESID 123 (A): H 7.235 7.235 7.334 -0.099 RESID 124 (L): N 120.600 120.600 118.610 1.990 RESID 124 (L): HA 2.672 2.672 2.415 0.257 RESID 124 (L): CA 54.105 54.105 56.979 -2.874 RESID 124 (L): CB 37.712 37.712 41.299 -3.587 RESID 124 (L): H 7.532 7.532 7.120 0.412 RESID 125 (I): N 120.369 120.369 116.357 4.012 RESID 125 (I): HA 3.446 3.446 3.878 -0.432 RESID 125 (I): CA 62.644 62.644 63.298 -0.654 RESID 125 (I): CB 34.600 34.600 37.910 -3.310 RESID 125 (I): H 8.089 8.089 7.353 0.736 RESID 126 (D): N 118.733 118.733 119.576 -0.843 RESID 126 (D): HA 4.359 4.359 4.606 -0.247 RESID 126 (D): CA 53.444 53.444 54.360 -0.916 RESID 126 (D): CB 37.500 37.500 41.614 -4.114 RESID 126 (D): H 8.172 8.172 7.551 0.621 RESID 127 (A): N 120.815 120.815 121.090 -0.275 RESID 127 (A): HA 4.473 4.473 4.528 -0.055 RESID 127 (A): CA 49.200 49.200 52.069 -2.869 RESID 127 (A): CB 17.602 17.602 20.022 -2.420 RESID 127 (A): H 7.514 7.514 7.498 0.016 RESID 128 (C): N 116.900 116.900 116.707 0.193 RESID 128 (C): HA 4.559 4.559 4.864 -0.305 RESID 128 (C): CA 58.550 58.550 58.060 0.490 RESID 128 (C): CB 26.751 26.751 30.709 -3.958 RESID 128 (C): H 7.384 7.384 7.466 -0.082 RESID 129 (I): N 121.600 121.600 122.003 -0.403 RESID 129 (I): HA 4.309 4.309 4.186 0.123 RESID 129 (I): CA 57.200 57.200 61.850 -4.650 RESID 129 (I): CB 36.637 36.637 38.823 -2.186 RESID 129 (I): H 9.127 9.127 8.392 0.735 RESID 130 (E): N 127.148 127.148 123.376 3.772 RESID 130 (E): HA 5.464 5.464 5.094 0.370 RESID 130 (E): CA 51.462 51.462 54.799 -3.337 RESID 130 (E): CB 28.314 28.314 33.503 -5.189 RESID 130 (E): H 8.508 8.508 8.476 0.032 RESID 131 (E): N 127.311 127.311 120.815 6.496 RESID 131 (E): HA 4.571 4.571 4.658 -0.087 RESID 131 (E): CA 52.800 52.800 55.319 -2.518 RESID 131 (E): CB 29.552 29.552 29.436 0.116 RESID 131 (E): H 9.245 9.245 9.067 0.178 RESID 132 (D): HA 4.324 4.324 4.351 -0.027 RESID 132 (D): CA 52.216 52.216 55.483 -3.267 RESID 132 (D): CB 36.975 36.975 40.491 -3.516 RESID 133 (G): N 104.248 104.248 102.389 1.859 RESID 133 (G): CA 42.443 42.443 45.339 -2.896 RESID 133 (G): H 8.909 8.909 7.931 0.978 RESID 134 (K): N 122.392 122.392 119.793 2.599 RESID 134 (K): HA 4.450 4.450 4.906 -0.456 RESID 134 (K): CA 51.844 51.844 54.243 -2.399 RESID 134 (K): H 7.931 7.931 7.459 0.472 RESID 135 (L): N 121.990 121.990 118.942 3.048 RESID 135 (L): HA 5.127 5.127 5.197 -0.070 RESID 135 (L): CA 50.294 50.294 53.043 -2.749 RESID 135 (L): CB 40.538 40.538 44.242 -3.704 RESID 135 (L): H 8.178 8.178 7.994 0.184 RESID 136 (Y): N 117.324 117.324 117.512 -0.188 RESID 136 (Y): HA 5.830 5.830 5.597 0.233 RESID 136 (Y): CA 53.600 53.600 57.344 -3.744 RESID 136 (Y): CB 40.320 40.320 43.481 -3.161 RESID 136 (Y): H 9.047 9.047 9.089 -0.042 RESID 137 (L): N 122.045 122.045 120.228 1.817 RESID 137 (L): CB 43.737 43.737 46.498 -2.761 RESID 137 (L): H 8.794 8.794 8.862 -0.068 RESID 138 (C): N 121.348 121.348 123.737 -2.389 RESID 138 (C): HA 5.147 5.147 4.650 0.497 RESID 138 (C): CA 56.522 56.522 58.730 -2.208 RESID 138 (C): CB 25.346 25.346 26.605 -1.260 RESID 138 (C): H 8.407 8.407 8.569 -0.162 RESID 139 (V): N 117.725 117.725 119.667 -1.942 RESID 139 (V): HA 4.510 4.510 4.567 -0.057 RESID 139 (V): CA 56.660 56.660 59.180 -2.520 RESID 139 (V): H 8.569 8.569 8.027 0.542 RESID 140 (S): N 115.876 115.876 116.536 -0.660 RESID 140 (S): HA 5.462 5.462 4.405 1.057 RESID 140 (S): CA 54.160 54.160 59.215 -5.055 RESID 140 (S): CB 63.074 63.074 63.426 -0.352 RESID 140 (S): H 8.381 8.381 8.771 -0.390 RESID 141 (S): N 122.830 122.830 120.681 2.149 RESID 141 (S): H 9.421 9.421 8.637 0.784 RESID 142 (P): HA 4.274 4.274 4.353 -0.079 RESID 142 (P): CA 62.400 62.400 64.371 -1.971 RESID 143 (T): N 103.085 103.085 110.633 -7.548 RESID 143 (T): HA 4.402 4.402 4.363 0.039 RESID 143 (T): CA 58.600 58.600 62.234 -3.634 RESID 143 (T): CB 67.656 67.656 69.526 -1.870 RESID 143 (T): H 7.621 7.621 7.866 -0.245 RESID 144 (I): N 125.180 125.180 120.953 4.227 RESID 144 (I): HA 4.304 4.304 4.515 -0.211 RESID 144 (I): CA 57.040 57.040 58.824 -1.784 RESID 144 (I): CB 36.000 36.000 39.133 -3.132 RESID 144 (I): H 7.588 7.588 7.675 -0.087 RESID 145 (K): N 125.600 125.600 118.980 6.620 RESID 145 (K): HA 4.526 4.526 4.439 0.087 RESID 145 (K): CA 51.000 51.000 56.324 -5.324 RESID 145 (K): CB 29.939 29.939 33.398 -3.459 RESID 145 (K): H 8.381 8.381 8.333 0.048 RESID 146 (D): N 123.190 123.190 117.770 5.420 RESID 146 (D): HA 3.844 3.844 4.672 -0.828 RESID 146 (D): CA 52.156 52.156 53.801 -1.645 RESID 146 (D): CB 36.184 36.184 43.114 -6.929 RESID 146 (D): H 8.848 8.848 7.738 1.110 RESID 147 (K): N 122.837 122.837 122.745 0.092 RESID 147 (K): H 8.767 8.767 8.142 0.625 RESID 148 (P): CB 28.212 28.212 31.948 -3.736 RESID 149 (V): N 124.051 124.051 125.167 -1.116 RESID 149 (V): HA 5.130 5.130 4.358 0.772 RESID 149 (V): CA 56.522 56.522 60.488 -3.966 RESID 149 (V): CB 29.926 29.926 34.999 -5.073 RESID 149 (V): H 9.184 9.184 9.123 0.061 RESID 150 (Q): N 124.542 124.542 127.335 -2.793 RESID 150 (Q): CB 26.000 26.000 30.646 -4.646 RESID 150 (Q): H 8.712 8.712 8.886 -0.174 RESID 151 (I): N 128.463 128.463 122.931 5.532 RESID 151 (I): CB 34.800 34.800 40.837 -6.037 RESID 151 (I): H 8.605 8.605 8.671 -0.066 RESID 152 (R): N 125.470 125.470 124.657 0.813 RESID 152 (R): HA 5.306 5.306 4.948 0.358 RESID 152 (R): CA 49.760 49.760 53.262 -3.502 RESID 152 (R): H 9.426 9.426 8.930 0.496 RESID 153 (P): HA 5.169 5.169 4.701 0.468 RESID 153 (P): CA 58.800 58.800 62.561 -3.761 RESID 153 (P): CB 30.312 30.312 33.018 -2.706 RESID 154 (W): N 124.495 124.495 120.794 3.701 RESID 154 (W): HA 5.136 5.136 4.764 0.372 RESID 154 (W): CA 53.100 53.100 56.317 -3.217 RESID 154 (W): H 10.817 10.817 8.096 2.721 RESID 155 (N): N 128.500 128.500 118.307 10.193 RESID 155 (N): HA 4.526 4.526 4.461 0.065 RESID 155 (N): CA 49.280 49.280 51.703 -2.423 RESID 155 (N): CB 35.330 35.330 40.722 -5.393 RESID 155 (N): H 8.287 8.287 7.319 0.968 RESID 156 (L): N 124.100 124.100 121.164 2.936 RESID 156 (L): HA 4.241 4.241 4.696 -0.455 RESID 156 (L): CA 53.940 53.940 54.741 -0.801 RESID 156 (L): CB 38.056 38.056 40.173 -2.117 RESID 156 (L): H 8.416 8.416 8.824 -0.408 RESID 157 (S): N 112.800 112.800 118.056 -5.256 RESID 157 (S): HA 4.323 4.323 4.650 -0.327 RESID 157 (S): CA 57.180 57.180 58.949 -1.769 RESID 157 (S): CB 59.800 59.800 63.846 -4.046 RESID 157 (S): H 8.655 8.655 8.554 0.101 RESID 158 (D): N 119.308 119.308 120.540 -1.232 RESID 158 (D): HA 4.976 4.976 5.160 -0.184 RESID 158 (D): CA 52.200 52.200 54.020 -1.820 RESID 158 (D): CB 37.330 37.330 42.105 -4.776 RESID 158 (D): H 7.825 7.825 8.713 -0.888 RESID 159 (S): N 111.663 111.663 115.399 -3.736 RESID 159 (S): HA 4.532 4.532 4.495 0.037 RESID 159 (S): CA 57.400 57.400 61.442 -4.042 RESID 159 (S): CB 61.000 61.000 63.802 -2.802 RESID 159 (S): H 7.715 7.715 8.568 -0.853 RESID 160 (D): N 118.997 118.997 115.450 3.547 RESID 160 (D): HA 5.342 5.342 5.047 0.295 RESID 160 (D): CA 51.400 51.400 53.033 -1.633 RESID 160 (D): CB 43.560 43.560 43.871 -0.311 RESID 160 (D): H 7.428 7.428 7.726 -0.297 RESID 161 (F): N 120.784 120.784 117.786 2.998 RESID 161 (F): CB 38.388 38.388 43.447 -5.059 RESID 161 (F): H 8.805 8.805 8.789 0.016 RESID 162 (V): N 128.592 128.592 117.579 11.013 RESID 162 (V): HA 3.926 3.926 4.781 -0.855 RESID 162 (V): CA 58.800 58.800 60.240 -1.440 RESID 162 (V): CB 28.600 28.600 35.674 -7.074 RESID 162 (V): H 8.126 8.126 7.839 0.287 RESID 163 (M): N 127.730 127.730 121.979 5.751 RESID 163 (M): HA 3.923 3.923 4.786 -0.863 RESID 163 (M): CA 53.600 53.600 56.067 -2.467 RESID 163 (M): CB 31.680 31.680 34.310 -2.631 RESID 163 (M): H 7.323 7.323 8.716 -1.393 RESID 164 (D): N 116.137 116.137 120.461 -4.324 RESID 164 (D): CB 38.550 38.550 41.362 -2.812 RESID 164 (D): H 7.829 7.829 7.988 -0.159 RESID 166 (S): N 115.763 115.763 113.075 2.688 RESID 166 (S): HA 4.296 4.296 3.973 0.323 RESID 166 (S): CA 56.444 56.444 58.828 -2.384 RESID 166 (S): H 8.412 8.412 8.417 -0.005 RESID 167 (Q): N 120.474 120.474 119.363 1.111 RESID 167 (Q): CB 26.384 26.384 28.266 -1.882 RESID 167 (Q): H 7.057 7.057 7.615 -0.558 RESID 168 (P): HA 4.298 4.298 4.216 0.082 RESID 168 (P): CA 58.851 58.851 63.900 -5.049 RESID 168 (P): CB 29.022 29.022 32.212 -3.190 RESID 169 (L): N 122.858 122.858 122.854 0.004 RESID 169 (L): HA 3.880 3.880 4.601 -0.721 RESID 169 (L): CA 51.825 51.825 54.036 -2.211 RESID 169 (L): CB 37.644 37.644 45.145 -7.501 RESID 169 (L): H 8.276 8.276 8.070 0.206 RESID 170 (D): N 125.147 125.147 123.452 1.695 RESID 170 (D): HA 5.034 5.034 4.989 0.045 RESID 170 (D): CA 46.658 46.658 51.748 -5.090 RESID 170 (D): CB 39.500 39.500 43.762 -4.262 RESID 170 (D): H 8.526 8.526 8.389 0.137 RESID 171 (P): HA 4.185 4.185 4.532 -0.347 RESID 171 (P): CA 61.991 61.991 64.435 -2.444 RESID 172 (R): N 114.400 114.400 115.684 -1.284 RESID 172 (R): HA 4.151 4.151 4.198 -0.047 RESID 172 (R): CA 54.264 54.264 55.569 -1.305 RESID 172 (R): CB 26.100 26.100 29.247 -3.147 RESID 172 (R): H 8.021 8.021 8.537 -0.516 RESID 173 (K): N 116.709 116.709 117.633 -0.924 RESID 173 (K): HA 3.399 3.399 3.967 -0.568 RESID 173 (K): CA 52.241 52.241 55.121 -2.880 RESID 173 (K): CB 30.412 30.412 33.263 -2.850 RESID 173 (K): H 7.503 7.503 7.791 -0.288 RESID 174 (T): N 116.000 116.000 115.112 0.888 RESID 174 (T): HA 5.575 5.575 5.327 0.248 RESID 174 (T): CA 58.370 58.370 61.314 -2.944 RESID 174 (T): CB 66.440 66.440 72.374 -5.934 RESID 174 (T): H 7.021 7.021 7.265 -0.244 RESID 175 (I): N 118.745 118.745 122.773 -4.028 RESID 175 (I): HA 5.235 5.235 4.895 0.340 RESID 175 (I): CA 56.456 56.456 59.172 -2.716 RESID 175 (I): CB 36.360 36.360 42.209 -5.849 RESID 175 (I): H 9.553 9.553 9.184 0.369 RESID 176 (F): N 123.502 123.502 127.713 -4.211 RESID 176 (F): HA 5.018 5.018 5.385 -0.367 RESID 176 (F): CA 53.856 53.856 55.270 -1.414 RESID 176 (F): CB 38.872 38.872 43.400 -4.528 RESID 176 (F): H 9.532 9.532 9.278 0.254 RESID 177 (V): N 126.300 126.300 121.053 5.247 RESID 177 (V): CB 29.400 29.400 34.623 -5.223 RESID 177 (V): H 8.203 8.203 8.315 -0.112 RESID 178 (G): N 113.435 113.435 112.195 1.240 RESID 178 (G): CA 41.712 41.712 43.366 -1.654 RESID 178 (G): H 9.187 9.187 8.317 0.870 RESID 179 (G): N 110.967 110.967 107.556 3.411 RESID 179 (G): CA 42.900 42.900 45.056 -2.156 RESID 179 (G): H 8.183 8.183 8.807 -0.624 RESID 180 (V): N 119.877 119.877 117.687 2.190 RESID 180 (V): HA 3.369 3.369 4.267 -0.898 RESID 180 (V): CA 57.674 57.674 60.174 -2.500 RESID 180 (V): CB 29.469 29.469 31.554 -2.085 RESID 180 (V): H 6.851 6.851 7.760 -0.909 RESID 184 (L): N 120.827 120.827 119.656 1.171 RESID 184 (L): HA 3.971 3.971 4.506 -0.535 RESID 184 (L): CA 53.100 53.100 54.917 -1.817 RESID 184 (L): CB 39.912 39.912 42.489 -2.577 RESID 184 (L): H 7.551 7.551 8.149 -0.598 RESID 185 (R): N 123.737 123.737 117.661 6.076 RESID 185 (R): HA 4.535 4.535 3.899 0.636 RESID 185 (R): CA 52.600 52.600 56.564 -3.964 RESID 185 (R): H 8.489 8.489 7.718 0.771 RESID 186 (A): N 125.300 125.300 126.050 -0.750 RESID 186 (A): HA 3.637 3.637 4.007 -0.370 RESID 186 (A): CA 53.700 53.700 54.383 -0.682 RESID 186 (A): CB 14.628 14.628 19.018 -4.390 RESID 186 (A): H 8.729 8.729 8.189 0.540 RESID 187 (V): N 115.513 115.513 118.395 -2.882 RESID 187 (V): HA 3.045 3.045 2.870 0.175 RESID 187 (V): CA 60.352 60.352 66.202 -5.850 RESID 187 (V): CB 27.370 27.370 31.313 -3.943 RESID 187 (V): H 8.821 8.821 7.878 0.943 RESID 188 (E): N 120.347 120.347 117.957 2.390 RESID 188 (E): HA 3.681 3.681 3.996 -0.315 RESID 188 (E): CA 55.270 55.270 58.549 -3.279 RESID 188 (E): H 6.242 6.242 7.916 -1.674 RESID 189 (L): N 119.337 119.337 121.024 -1.687 RESID 189 (L): HA 3.778 3.778 4.083 -0.305 RESID 189 (L): CA 54.688 54.688 57.719 -3.031 RESID 189 (L): CB 37.744 37.744 41.764 -4.020 RESID 189 (L): H 7.636 7.636 7.812 -0.176 RESID 190 (A): N 118.085 118.085 121.002 -2.917 RESID 190 (A): HA 3.663 3.663 3.994 -0.331 RESID 190 (A): CA 52.445 52.445 54.737 -2.292 RESID 190 (A): CB 15.400 15.400 18.472 -3.072 RESID 190 (A): H 8.230 8.230 7.454 0.776 RESID 191 (M): N 115.808 115.808 117.104 -1.296 RESID 191 (M): HA 3.965 3.965 4.196 -0.231 RESID 191 (M): CA 55.656 55.656 57.767 -2.111 RESID 191 (M): CB 28.888 28.888 31.995 -3.107 RESID 191 (M): H 7.938 7.938 7.455 0.483 RESID 192 (I): N 120.537 120.537 120.208 0.329 RESID 192 (I): HA 3.637 3.637 3.815 -0.178 RESID 192 (I): CA 62.175 62.175 64.769 -2.595 RESID 192 (I): CB 35.991 35.991 38.055 -2.064 RESID 192 (I): H 8.304 8.304 7.520 0.784 RESID 193 (M): N 115.619 115.619 116.624 -1.005 RESID 193 (M): HA 4.426 4.426 4.496 -0.070 RESID 193 (M): CA 54.156 54.156 56.665 -2.509 RESID 193 (M): CB 28.556 28.556 31.368 -2.812 RESID 193 (M): H 7.742 7.742 7.639 0.103 RESID 194 (D): N 122.357 122.357 118.797 3.560 RESID 194 (D): HA 4.329 4.329 4.703 -0.374 RESID 194 (D): CA 55.200 55.200 55.634 -0.434 RESID 194 (D): CB 39.850 39.850 41.025 -1.175 RESID 194 (D): H 8.895 8.895 7.903 0.992 RESID 195 (R): N 118.759 118.759 118.623 0.136 RESID 195 (R): HA 4.030 4.030 4.398 -0.368 RESID 195 (R): CA 55.629 55.629 56.668 -1.039 RESID 195 (R): CB 26.909 26.909 30.549 -3.639 RESID 195 (R): H 7.901 7.901 7.612 0.289 RESID 196 (L): N 117.379 117.379 118.161 -0.782 RESID 196 (L): HA 3.876 3.876 4.245 -0.369 RESID 196 (L): CA 54.184 54.184 54.910 -0.726 RESID 196 (L): CB 39.517 39.517 42.463 -2.946 RESID 196 (L): H 7.296 7.296 7.782 -0.486 RESID 197 (Y): N 114.500 114.500 116.958 -2.458 RESID 197 (Y): HA 4.883 4.883 4.694 0.189 RESID 197 (Y): CA 54.949 54.949 56.270 -1.321 RESID 197 (Y): CB 39.000 39.000 38.202 0.798 RESID 197 (Y): H 8.043 8.043 7.550 0.493 RESID 198 (G): N 110.963 110.963 108.451 2.512 RESID 198 (G): CA 41.400 41.400 46.131 -4.731 RESID 198 (G): H 8.175 8.175 8.007 0.168 RESID 199 (G): N 99.575 99.575 111.095 -11.520 RESID 199 (G): CA 44.301 44.301 44.894 -0.593 RESID 199 (G): H 7.858 7.858 9.345 -1.487 RESID 200 (V): N 121.490 121.490 119.212 2.278 RESID 200 (V): HA 3.786 3.786 4.010 -0.224 RESID 200 (V): CA 61.540 61.540 64.430 -2.889 RESID 200 (V): H 8.190 8.190 8.276 -0.086 RESID 201 (C): N 120.400 120.400 122.847 -2.447 RESID 201 (C): HA 5.031 5.031 4.598 0.433 RESID 201 (C): CA 53.600 53.600 57.941 -4.341 RESID 201 (C): CB 26.706 26.706 30.506 -3.800 RESID 201 (C): H 9.276 9.276 8.886 0.390 RESID 202 (Y): N 127.221 127.221 119.927 7.294 RESID 202 (Y): HA 5.293 5.293 5.222 0.071 RESID 202 (Y): CA 54.200 54.200 57.004 -2.804 RESID 202 (Y): CB 39.700 39.700 41.602 -1.902 RESID 202 (Y): H 7.854 7.854 7.864 -0.010 RESID 203 (A): N 128.063 128.063 123.656 4.407 RESID 203 (A): CB 20.893 20.893 22.622 -1.729 RESID 203 (A): H 8.249 8.249 8.517 -0.268 RESID 204 (G): N 106.826 106.826 105.664 1.162 RESID 204 (G): CA 41.300 41.300 45.553 -4.253 RESID 204 (G): H 8.896 8.896 8.209 0.687 RESID 205 (I): N 121.973 121.973 120.524 1.449 RESID 205 (I): HA 3.636 3.636 4.414 -0.778 RESID 205 (I): CA 53.824 53.824 59.920 -6.096 RESID 205 (I): CB 36.219 36.219 36.174 0.045 RESID 205 (I): H 8.983 8.983 8.072 0.911 RESID 206 (D): N 129.096 129.096 126.351 2.745 RESID 206 (D): CB 37.356 37.356 40.460 -3.104 RESID 206 (D): H 8.867 8.867 8.406 0.461 RESID 207 (T): N 112.733 112.733 110.915 1.818 RESID 207 (T): CB 69.138 69.138 67.497 1.641 RESID 207 (T): H 8.198 8.198 7.939 0.259 RESID 208 (D): N 122.752 122.752 122.748 0.004 RESID 208 (D): CB 38.600 38.600 42.960 -4.360 RESID 208 (D): H 8.705 8.705 7.856 0.849 RESID 209 (P): HA 4.385 4.385 4.414 -0.029 RESID 209 (P): CA 61.536 61.536 64.639 -3.103 RESID 210 (E): N 117.877 117.877 120.222 -2.345 RESID 210 (E): HA 4.312 4.312 4.278 0.034 RESID 210 (E): CA 55.400 55.400 58.249 -2.849 RESID 210 (E): CB 27.400 27.400 29.867 -2.467 RESID 210 (E): H 7.912 7.912 8.502 -0.590 RESID 211 (L): N 118.725 118.725 118.273 0.452 RESID 211 (L): HA 4.475 4.475 4.387 0.088 RESID 211 (L): CA 51.300 51.300 54.413 -3.113 RESID 211 (L): H 9.869 9.869 8.414 1.455 RESID 212 (K): N 120.489 120.489 114.957 5.532 RESID 212 (K): HA 4.166 4.166 4.052 0.114 RESID 212 (K): CA 53.370 53.370 57.364 -3.994 RESID 212 (K): H 8.177 8.177 8.050 0.127 RESID 213 (Y): N 119.084 119.084 112.722 6.362 RESID 213 (Y): H 7.624 7.624 7.700 -0.076 RESID 214 (P): HA 4.526 4.526 4.582 -0.056 RESID 214 (P): CA 60.514 60.514 61.678 -1.164 RESID 215 (K): N 119.227 119.227 118.245 0.982 RESID 215 (K): HA 4.380 4.380 4.013 0.367 RESID 215 (K): CA 52.600 52.600 55.535 -2.935 RESID 215 (K): CB 30.856 30.856 32.759 -1.903 RESID 215 (K): H 8.486 8.486 8.334 0.152 RESID 216 (G): N 108.763 108.763 106.903 1.860 RESID 216 (G): CA 42.800 42.800 45.506 -2.706 RESID 216 (G): H 8.239 8.239 8.285 -0.046 RESID 217 (A): N 121.000 121.000 121.231 -0.231 RESID 217 (A): HA 4.959 4.959 4.361 0.598 RESID 217 (A): CA 47.923 47.923 50.908 -2.985 RESID 217 (A): CB 20.406 20.406 21.642 -1.236 RESID 217 (A): H 7.579 7.579 7.157 0.422 RESID 218 (G): N 106.354 106.354 106.833 -0.479 RESID 218 (G): CA 42.433 42.433 43.825 -1.392 RESID 218 (G): H 8.564 8.564 7.898 0.666 RESID 219 (R): N 118.822 118.822 119.578 -0.756 RESID 219 (R): HA 5.571 5.571 5.291 0.280 RESID 219 (R): CA 51.556 51.556 54.343 -2.787 RESID 219 (R): CB 32.156 32.156 34.213 -2.057 RESID 219 (R): H 9.130 9.130 8.879 0.251 RESID 220 (V): N 118.600 118.600 120.548 -1.948 RESID 220 (V): CB 31.980 31.980 36.615 -4.635 RESID 220 (V): H 8.255 8.255 8.663 -0.408 RESID 221 (A): N 129.942 129.942 125.688 4.254 RESID 221 (A): HA 5.255 5.255 5.360 -0.105 RESID 221 (A): CA 47.541 47.541 49.648 -2.107 RESID 221 (A): CB 19.670 19.670 22.892 -3.222 RESID 221 (A): H 9.174 9.174 8.857 0.317 RESID 222 (F): N 120.412 120.412 118.812 1.600 RESID 222 (F): HA 5.576 5.576 5.155 0.421 RESID 222 (F): CA 53.756 53.756 56.653 -2.897 RESID 222 (F): CB 40.012 40.012 43.276 -3.264 RESID 222 (F): H 8.593 8.593 8.891 -0.298 RESID 223 (S): N 113.626 113.626 115.036 -1.410 RESID 223 (S): HA 4.571 4.571 4.572 -0.001 RESID 223 (S): CA 54.656 54.656 58.638 -3.982 RESID 223 (S): CB 61.500 61.500 64.181 -2.681 RESID 223 (S): H 10.174 10.174 8.703 1.471 RESID 224 (N): N 116.627 116.627 119.852 -3.225 RESID 224 (N): HA 5.065 5.065 4.978 0.087 RESID 224 (N): CA 49.080 49.080 52.875 -3.795 RESID 224 (N): CB 39.400 39.400 41.423 -2.023 RESID 224 (N): H 7.408 7.408 7.858 -0.450 RESID 226 (Q): N 119.285 119.285 119.002 0.283 RESID 226 (Q): HA 3.963 3.963 4.143 -0.180 RESID 226 (Q): CA 56.956 56.956 58.794 -1.837 RESID 226 (Q): CB 24.619 24.619 28.077 -3.458 RESID 226 (Q): H 8.333 8.333 8.410 -0.077 RESID 227 (S): N 119.603 119.603 115.474 4.129 RESID 227 (S): HA 3.980 3.980 4.084 -0.104 RESID 227 (S): CA 59.900 59.900 60.375 -0.475 RESID 227 (S): H 8.552 8.552 8.013 0.539 RESID 228 (Y): N 119.238 119.238 123.049 -3.811 RESID 228 (Y): HA 3.092 3.092 3.755 -0.663 RESID 228 (Y): CA 57.647 57.647 60.739 -3.092 RESID 228 (Y): CB 35.000 35.000 38.371 -3.371 RESID 228 (Y): H 6.406 6.406 7.326 -0.920 RESID 229 (I): N 117.976 117.976 113.456 4.520 RESID 229 (I): HA 3.305 3.305 3.301 0.004 RESID 229 (I): CA 59.555 59.555 62.583 -3.028 RESID 229 (I): CB 33.770 33.770 37.500 -3.730 RESID 229 (I): H 8.335 8.335 7.244 1.091 RESID 230 (A): N 125.103 125.103 120.619 4.484 RESID 230 (A): HA 3.843 3.843 4.136 -0.293 RESID 230 (A): CA 51.974 51.974 53.839 -1.865 RESID 230 (A): CB 14.870 14.870 18.480 -3.610 RESID 230 (A): H 7.846 7.846 7.242 0.604 RESID 231 (A): N 121.300 121.300 120.460 0.840 RESID 231 (A): HA 2.892 2.892 3.256 -0.364 RESID 231 (A): CA 51.377 51.377 53.536 -2.159 RESID 231 (A): CB 15.256 15.256 19.098 -3.842 RESID 231 (A): H 7.089 7.089 7.043 0.046 RESID 232 (I): N 110.635 110.635 110.516 0.119 RESID 232 (I): HA 3.606 3.606 4.321 -0.715 RESID 232 (I): CA 59.771 59.771 60.038 -0.267 RESID 232 (I): CB 34.000 34.000 37.767 -3.767 RESID 232 (I): H 7.622 7.622 7.042 0.580 RESID 233 (S): N 116.296 116.296 116.692 -0.396 RESID 233 (S): HA 4.114 4.114 4.258 -0.144 RESID 233 (S): CA 57.670 57.670 59.779 -2.109 RESID 233 (S): CB 59.844 59.844 63.832 -3.988 RESID 233 (S): H 7.870 7.870 7.580 0.290 RESID 234 (A): N 124.630 124.630 122.301 2.329 RESID 234 (A): HA 4.325 4.325 4.538 -0.213 RESID 234 (A): CA 50.156 50.156 51.532 -1.377 RESID 234 (A): CB 15.990 15.990 20.750 -4.760 RESID 234 (A): H 7.149 7.149 7.012 0.137 RESID 235 (R): N 114.759 114.759 119.632 -4.873 RESID 235 (R): HA 3.765 3.765 3.920 -0.155 RESID 235 (R): CA 57.750 57.750 58.019 -0.269 RESID 235 (R): CB 26.700 26.700 30.589 -3.889 RESID 235 (R): H 7.422 7.422 8.513 -1.091 RESID 236 (F): N 117.014 117.014 114.970 2.044 RESID 236 (F): HA 5.663 5.663 5.481 0.182 RESID 236 (F): CA 52.925 52.925 56.305 -3.380 RESID 236 (F): CB 38.604 38.604 41.438 -2.834 RESID 236 (F): H 8.421 8.421 7.588 0.833 RESID 237 (V): N 120.780 120.780 119.430 1.350 RESID 237 (V): HA 4.319 4.319 4.519 -0.200 RESID 237 (V): CA 57.200 57.200 60.730 -3.530 RESID 237 (V): CB 32.790 32.790 32.619 0.171 RESID 237 (V): H 8.742 8.742 8.004 0.738 RESID 238 (Q): N 126.744 126.744 120.068 6.676 RESID 238 (Q): HA 4.413 4.413 4.714 -0.301 RESID 238 (Q): CA 51.800 51.800 55.269 -3.469 RESID 238 (Q): CB 24.970 24.970 30.059 -5.089 RESID 238 (Q): H 8.605 8.605 8.064 0.541 RESID 239 (L): N 128.655 128.655 121.099 7.556 RESID 239 (L): HA 4.278 4.278 4.588 -0.309 RESID 239 (L): CA 51.400 51.400 53.748 -2.348 RESID 239 (L): CB 38.950 38.950 42.245 -3.295 RESID 239 (L): H 9.109 9.109 8.512 0.597 RESID 240 (Q): N 123.073 123.073 115.898 7.175 RESID 240 (Q): HA 5.158 5.158 4.548 0.610 RESID 240 (Q): CA 51.336 51.336 55.965 -4.629 RESID 240 (Q): CB 27.440 27.440 29.704 -2.264 RESID 240 (Q): H 7.914 7.914 7.595 0.319 RESID 241 (H): N 124.563 124.563 120.406 4.157 RESID 241 (H): HA 4.474 4.474 4.712 -0.238 RESID 241 (H): CA 53.544 53.544 55.554 -2.010 RESID 241 (H): CB 29.380 29.380 30.470 -1.090 RESID 241 (H): H 8.410 8.410 8.575 -0.165 RESID 243 (E): HA 4.184 4.184 4.051 0.133 RESID 243 (E): CA 53.556 53.556 58.989 -5.433 RESID 244 (I): N 122.000 122.000 118.522 3.478 RESID 244 (I): CB 34.812 34.812 42.068 -7.256 RESID 244 (I): H 8.175 8.175 7.368 0.807 RESID 245 (D): N 128.457 128.457 123.607 4.850 RESID 245 (D): HA 5.239 5.239 4.893 0.346 RESID 245 (D): CA 50.399 50.399 53.191 -2.792 RESID 245 (D): CB 38.200 38.200 42.672 -4.472 RESID 245 (D): H 8.367 8.367 8.362 0.005 RESID 246 (K): N 124.528 124.528 121.397 3.131 RESID 246 (K): HA 4.604 4.604 4.612 -0.008 RESID 246 (K): CA 51.500 51.500 55.659 -4.159 RESID 246 (K): CB 33.700 33.700 36.282 -2.582 RESID 246 (K): H 8.604 8.604 8.364 0.240 RESID 247 (R): N 127.781 127.781 119.936 7.845 RESID 247 (R): HA 4.817 4.817 4.950 -0.133 RESID 247 (R): CA 53.000 53.000 55.642 -2.642 RESID 247 (R): CB 28.125 28.125 33.254 -5.129 RESID 247 (R): H 8.563 8.563 8.474 0.089 RESID 248 (V): N 121.150 121.150 119.228 1.922 RESID 248 (V): HA 4.909 4.909 4.454 0.455 RESID 248 (V): CA 56.105 56.105 61.252 -5.147 RESID 248 (V): CB 30.376 30.376 36.386 -6.010 RESID 248 (V): H 9.122 9.122 8.822 0.300 RESID 249 (E): N 121.810 121.810 125.213 -3.403 RESID 249 (E): HA 5.024 5.024 4.909 0.115 RESID 249 (E): CA 51.188 51.188 54.743 -3.555 RESID 249 (E): CB 29.344 29.344 31.745 -2.401 RESID 249 (E): H 8.178 8.178 8.129 0.049 RESID 250 (V): N 124.485 124.485 120.026 4.459 RESID 250 (V): HA 5.101 5.101 5.321 -0.220 RESID 250 (V): CA 57.286 57.286 58.941 -1.655 RESID 250 (V): CB 30.926 30.926 34.513 -3.587 RESID 250 (V): H 9.034 9.034 7.818 1.216 RESID 251 (K): N 123.500 123.500 122.540 0.960 RESID 251 (K): HA 4.954 4.954 4.856 0.098 RESID 251 (K): CA 50.134 50.134 53.372 -3.238 RESID 251 (K): CB 31.500 31.500 35.944 -4.444 RESID 251 (K): H 8.909 8.909 9.028 -0.119 RESID 252 (P): HA 4.559 4.559 4.546 0.013 RESID 252 (P): CA 61.000 61.000 63.469 -2.469 RESID 252 (P): CB 29.156 29.156 32.117 -2.961 RESID 253 (Y): N 124.363 124.363 127.052 -2.689 RESID 253 (Y): HA 4.433 4.433 4.359 0.075 RESID 253 (Y): CA 56.244 56.244 59.938 -3.694 RESID 253 (Y): CB 37.156 37.156 38.861 -1.705 RESID 253 (Y): H 8.558 8.558 8.233 0.325 RESID 254 (V): HA 3.956 3.956 3.382 0.574 RESID 254 (V): CA 58.105 58.105 63.060 -4.955 RESID 254 (V): CB 29.956 29.956 32.466 -2.510 N HA C CA CB H RESID 58 (E): 1.592 ----- ----- ----- ----- 0.029 RESID 59 (R): 3.160 ----- ----- ----- ----- 0.051 RESID 60 (V): 5.879 0.515 ----- -4.309 -1.065 -0.377 RESID 61 (E): 5.663 -0.064 ----- -2.541 -3.538 0.214 RESID 62 (R): ----- ----- ----- ----- 0.226 ----- RESID 63 (Y): -2.541 0.990 ----- -4.262 -3.243 0.610 RESID 64 (S): -4.476 ----- ----- ----- ----- 0.545 RESID 65 (R): 3.955 -0.310 ----- -0.557 -3.069 0.177 RESID 66 (K): -1.725 -0.061 ----- -3.798 ----- 0.592 RESID 67 (V): 2.895 -0.176 ----- -2.658 -2.277 1.012 RESID 68 (F): -0.611 ----- ----- ----- -4.939 -1.595 RESID 69 (V): 5.675 0.261 ----- -2.979 -4.432 -0.741 RESID 70 (G): -2.462 ----- ----- ----- ----- 0.411 RESID 71 (G): -0.229 ----- ----- -2.231 ----- -0.442 RESID 72 (L): ----- -0.750 ----- -2.124 ----- ----- RESID 74 (P): ----- -0.250 ----- -3.330 ----- ----- RESID 75 (D): -3.645 -0.740 ----- -5.982 -5.981 -0.134 RESID 76 (I): 5.537 ----- ----- ----- -2.960 -0.320 RESID 77 (D): 7.362 0.207 ----- -6.595 -3.260 -0.727 RESID 78 (E): 0.564 -0.731 ----- -0.005 -1.085 0.512 RESID 79 (D): 2.192 -0.161 ----- -2.002 -3.665 -0.047 RESID 80 (E): 3.405 0.073 ----- -3.139 -2.651 -0.327 RESID 81 (I): 10.038 -0.776 ----- 0.062 -2.813 1.155 RESID 82 (T): -0.440 -0.498 ----- -0.775 -3.182 0.783 RESID 83 (A): 0.142 -0.564 ----- -1.330 -4.017 0.943 RESID 84 (S): -0.161 0.020 ----- -1.419 -3.460 0.305 RESID 85 (F): -1.411 0.053 ----- -1.228 -1.028 -0.042 RESID 86 (R): -0.080 ----- ----- ----- -4.105 -0.161 RESID 87 (R): -0.163 -0.066 ----- -4.019 -3.800 -0.619 RESID 88 (F): 0.866 -0.218 ----- -2.110 -4.718 -0.029 RESID 89 (G): 5.236 ----- ----- -2.952 ----- 0.291 RESID 90 (P): ----- -0.311 ----- -2.590 -3.316 ----- RESID 91 (L): 3.161 0.213 ----- -0.410 -4.422 0.339 RESID 92 (I): 3.087 -0.357 ----- -2.369 -2.437 -0.714 RESID 93 (V): 4.771 ----- ----- ----- -5.485 0.305 RESID 94 (D): 1.445 ----- ----- ----- -0.827 0.284 RESID 95 (W): -1.260 ----- ----- ----- ----- -0.027 RESID 98 (K): 1.080 0.620 ----- -1.121 ----- 0.170 RESID 99 (A): ----- 0.015 ----- -2.081 -3.712 ----- RESID 100 (E): -2.896 -0.161 ----- -2.267 ----- -0.475 RESID 104 (Y): 4.460 ----- ----- ----- ----- 0.134 RESID 105 (F): 5.016 0.098 ----- -2.694 -0.213 -0.301 RESID 108 (K): -1.679 ----- ----- ----- ----- -0.045 RESID 110 (Y): -2.250 -0.268 ----- -3.363 ----- -0.158 RESID 111 (A): -3.600 0.168 ----- -3.896 -3.536 -0.612 RESID 112 (F): -1.651 -0.043 ----- -4.149 -2.813 1.037 RESID 113 (L): -2.589 -0.520 ----- -5.704 -5.353 0.081 RESID 114 (L): 1.209 ----- ----- ----- -6.305 -0.113 RESID 115 (F): 0.290 0.354 ----- -1.682 -4.594 -0.826 RESID 116 (Q): 2.479 -0.306 ----- -1.867 -2.788 -0.703 RESID 117 (D): -0.874 0.121 ----- -3.563 -1.923 0.731 RESID 118 (E): 3.212 -0.572 ----- -1.209 ----- 0.395 RESID 119 (S): 2.342 ----- ----- ----- -2.886 0.141 RESID 120 (S): 0.039 -0.283 ----- -3.122 -2.776 -0.174 RESID 121 (V): -0.111 1.139 ----- -4.953 -3.621 0.378 RESID 122 (Q): -2.900 -0.159 ----- -2.828 -2.803 -0.608 RESID 123 (A): -1.909 0.149 ----- -2.636 -3.467 -0.099 RESID 124 (L): 1.990 0.257 ----- -2.874 -3.587 0.412 RESID 125 (I): 4.012 -0.432 ----- -0.654 -3.310 0.736 RESID 126 (D): -0.843 -0.247 ----- -0.916 -4.114 0.621 RESID 127 (A): -0.275 -0.055 ----- -2.869 -2.420 0.016 RESID 128 (C): 0.193 -0.305 ----- 0.490 -3.958 -0.082 RESID 129 (I): -0.403 0.123 ----- -4.650 -2.186 0.735 RESID 130 (E): 3.772 0.370 ----- -3.337 -5.189 0.032 RESID 131 (E): 6.496 -0.087 ----- -2.518 0.116 0.178 RESID 132 (D): ----- -0.027 ----- -3.267 -3.516 ----- RESID 133 (G): 1.859 ----- ----- -2.896 ----- 0.978 RESID 134 (K): 2.599 -0.456 ----- -2.399 ----- 0.472 RESID 135 (L): 3.048 -0.070 ----- -2.749 -3.704 0.184 RESID 136 (Y): -0.188 0.233 ----- -3.744 -3.161 -0.042 RESID 137 (L): 1.817 ----- ----- ----- -2.761 -0.068 RESID 138 (C): -2.389 0.497 ----- -2.208 -1.260 -0.162 RESID 139 (V): -1.942 -0.057 ----- -2.520 ----- 0.542 RESID 140 (S): -0.660 1.057 ----- -5.055 -0.352 -0.390 RESID 141 (S): 2.149 ----- ----- ----- ----- 0.784 RESID 142 (P): ----- -0.079 ----- -1.971 ----- ----- RESID 143 (T): -7.548 0.039 ----- -3.634 -1.870 -0.245 RESID 144 (I): 4.227 -0.211 ----- -1.784 -3.132 -0.087 RESID 145 (K): 6.620 0.087 ----- -5.324 -3.459 0.048 RESID 146 (D): 5.420 -0.828 ----- -1.645 -6.929 1.110 RESID 147 (K): 0.092 ----- ----- ----- ----- 0.625 RESID 148 (P): ----- ----- ----- ----- -3.736 ----- RESID 149 (V): -1.116 0.772 ----- -3.966 -5.073 0.061 RESID 150 (Q): -2.793 ----- ----- ----- -4.646 -0.174 RESID 151 (I): 5.532 ----- ----- ----- -6.037 -0.066 RESID 152 (R): 0.813 0.358 ----- -3.502 ----- 0.496 RESID 153 (P): ----- 0.468 ----- -3.761 -2.706 ----- RESID 154 (W): 3.701 0.372 ----- -3.217 ----- 2.721 RESID 155 (N): 10.193 0.065 ----- -2.423 -5.393 0.968 RESID 156 (L): 2.936 -0.455 ----- -0.801 -2.117 -0.408 RESID 157 (S): -5.256 -0.327 ----- -1.769 -4.046 0.101 RESID 158 (D): -1.232 -0.184 ----- -1.820 -4.776 -0.888 RESID 159 (S): -3.736 0.037 ----- -4.042 -2.802 -0.853 RESID 160 (D): 3.547 0.295 ----- -1.633 -0.311 -0.297 RESID 161 (F): 2.998 ----- ----- ----- -5.059 0.016 RESID 162 (V): 11.013 -0.855 ----- -1.440 -7.074 0.287 RESID 163 (M): 5.751 -0.863 ----- -2.467 -2.631 -1.393 RESID 164 (D): -4.324 ----- ----- ----- -2.812 -0.159 RESID 166 (S): 2.688 0.323 ----- -2.384 ----- -0.005 RESID 167 (Q): 1.111 ----- ----- ----- -1.882 -0.558 RESID 168 (P): ----- 0.082 ----- -5.049 -3.190 ----- RESID 169 (L): 0.004 -0.721 ----- -2.211 -7.501 0.206 RESID 170 (D): 1.695 0.045 ----- -5.090 -4.262 0.137 RESID 171 (P): ----- -0.347 ----- -2.444 ----- ----- RESID 172 (R): -1.284 -0.047 ----- -1.305 -3.147 -0.516 RESID 173 (K): -0.924 -0.568 ----- -2.880 -2.850 -0.288 RESID 174 (T): 0.888 0.248 ----- -2.944 -5.934 -0.244 RESID 175 (I): -4.028 0.340 ----- -2.716 -5.849 0.369 RESID 176 (F): -4.211 -0.367 ----- -1.414 -4.528 0.254 RESID 177 (V): 5.247 ----- ----- ----- -5.223 -0.112 RESID 178 (G): 1.240 ----- ----- -1.654 ----- 0.870 RESID 179 (G): 3.411 ----- ----- -2.156 ----- -0.624 RESID 180 (V): 2.190 -0.898 ----- -2.500 -2.085 -0.909 RESID 184 (L): 1.171 -0.535 ----- -1.817 -2.577 -0.598 RESID 185 (R): 6.076 0.636 ----- -3.964 ----- 0.771 RESID 186 (A): -0.750 -0.370 ----- -0.682 -4.390 0.540 RESID 187 (V): -2.882 0.175 ----- -5.850 -3.943 0.943 RESID 188 (E): 2.390 -0.315 ----- -3.279 ----- -1.674 RESID 189 (L): -1.687 -0.305 ----- -3.031 -4.020 -0.176 RESID 190 (A): -2.917 -0.331 ----- -2.292 -3.072 0.776 RESID 191 (M): -1.296 -0.231 ----- -2.111 -3.107 0.483 RESID 192 (I): 0.329 -0.178 ----- -2.595 -2.064 0.784 RESID 193 (M): -1.005 -0.070 ----- -2.509 -2.812 0.103 RESID 194 (D): 3.560 -0.374 ----- -0.434 -1.175 0.992 RESID 195 (R): 0.136 -0.368 ----- -1.039 -3.639 0.289 RESID 196 (L): -0.782 -0.369 ----- -0.726 -2.946 -0.486 RESID 197 (Y): -2.458 0.189 ----- -1.321 0.798 0.493 RESID 198 (G): 2.512 ----- ----- -4.731 ----- 0.168 RESID 199 (G): -11.520 ----- ----- -0.593 ----- -1.487 RESID 200 (V): 2.278 -0.224 ----- -2.889 ----- -0.086 RESID 201 (C): -2.447 0.433 ----- -4.341 -3.800 0.390 RESID 202 (Y): 7.294 0.071 ----- -2.804 -1.902 -0.010 RESID 203 (A): 4.407 ----- ----- ----- -1.729 -0.268 RESID 204 (G): 1.162 ----- ----- -4.253 ----- 0.687 RESID 205 (I): 1.449 -0.778 ----- -6.096 0.045 0.911 RESID 206 (D): 2.745 ----- ----- ----- -3.104 0.461 RESID 207 (T): 1.818 ----- ----- ----- 1.641 0.259 RESID 208 (D): 0.004 ----- ----- ----- -4.360 0.849 RESID 209 (P): ----- -0.029 ----- -3.103 ----- ----- RESID 210 (E): -2.345 0.034 ----- -2.849 -2.467 -0.590 RESID 211 (L): 0.452 0.088 ----- -3.113 ----- 1.455 RESID 212 (K): 5.532 0.114 ----- -3.994 ----- 0.127 RESID 213 (Y): 6.362 ----- ----- ----- ----- -0.076 RESID 214 (P): ----- -0.056 ----- -1.164 ----- ----- RESID 215 (K): 0.982 0.367 ----- -2.935 -1.903 0.152 RESID 216 (G): 1.860 ----- ----- -2.706 ----- -0.046 RESID 217 (A): -0.231 0.598 ----- -2.985 -1.236 0.422 RESID 218 (G): -0.479 ----- ----- -1.392 ----- 0.666 RESID 219 (R): -0.756 0.280 ----- -2.787 -2.057 0.251 RESID 220 (V): -1.948 ----- ----- ----- -4.635 -0.408 RESID 221 (A): 4.254 -0.105 ----- -2.107 -3.222 0.317 RESID 222 (F): 1.600 0.421 ----- -2.897 -3.264 -0.298 RESID 223 (S): -1.410 -0.001 ----- -3.982 -2.681 1.471 RESID 224 (N): -3.225 0.087 ----- -3.795 -2.023 -0.450 RESID 226 (Q): 0.283 -0.180 ----- -1.837 -3.458 -0.077 RESID 227 (S): 4.129 -0.104 ----- -0.475 ----- 0.539 RESID 228 (Y): -3.811 -0.663 ----- -3.092 -3.371 -0.920 RESID 229 (I): 4.520 0.004 ----- -3.028 -3.730 1.091 RESID 230 (A): 4.484 -0.293 ----- -1.865 -3.610 0.604 RESID 231 (A): 0.840 -0.364 ----- -2.159 -3.842 0.046 RESID 232 (I): 0.119 -0.715 ----- -0.267 -3.767 0.580 RESID 233 (S): -0.396 -0.144 ----- -2.109 -3.988 0.290 RESID 234 (A): 2.329 -0.213 ----- -1.377 -4.760 0.137 RESID 235 (R): -4.873 -0.155 ----- -0.269 -3.889 -1.091 RESID 236 (F): 2.044 0.182 ----- -3.380 -2.834 0.833 RESID 237 (V): 1.350 -0.200 ----- -3.530 0.171 0.738 RESID 238 (Q): 6.676 -0.301 ----- -3.469 -5.089 0.541 RESID 239 (L): 7.556 -0.309 ----- -2.348 -3.295 0.597 RESID 240 (Q): 7.175 0.610 ----- -4.629 -2.264 0.319 RESID 241 (H): 4.157 -0.238 ----- -2.010 -1.090 -0.165 RESID 243 (E): ----- 0.133 ----- -5.433 ----- ----- RESID 244 (I): 3.478 ----- ----- ----- -7.256 0.807 RESID 245 (D): 4.850 0.346 ----- -2.792 -4.472 0.005 RESID 246 (K): 3.131 -0.008 ----- -4.159 -2.582 0.240 RESID 247 (R): 7.845 -0.133 ----- -2.642 -5.129 0.089 RESID 248 (V): 1.922 0.455 ----- -5.147 -6.010 0.300 RESID 249 (E): -3.403 0.115 ----- -3.555 -2.401 0.049 RESID 250 (V): 4.459 -0.220 ----- -1.655 -3.587 1.216 RESID 251 (K): 0.960 0.098 ----- -3.238 -4.444 -0.119 RESID 252 (P): ----- 0.013 ----- -2.469 -2.961 ----- RESID 253 (Y): -2.689 0.075 ----- -3.694 -1.705 0.325 RESID 254 (V): ----- 0.574 ----- -4.955 -2.510 ----- DATA CS_STAT_INFO N RMS: 3.655 ppm Count: 166 Average Difference: -1.208 +/- 3.460 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 160 Average Difference: 0.047 +/- 0.393 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: 3.045 ppm Count: 150 Average Difference: 2.718 +/- 1.377 ppm DATA CS_STAT_INFO CB RMS: 3.654 ppm Count: 140 Average Difference: 3.280 +/- 1.615 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 166 Average Difference: -0.131 +/- 0.608 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.468 35.468 38.710 -3.242 RESID 58 (E): N 120.363 120.363 118.771 1.592 RESID 58 (E): H 8.395 8.395 8.519 -0.124 RESID 59 (R): N 122.663 122.663 116.895 5.768 RESID 59 (R): H 8.325 8.325 8.782 -0.457 RESID 60 (V): N 123.499 123.499 112.581 10.918 RESID 60 (V): HA 4.104 4.104 4.440 -0.336 RESID 60 (V): CA 58.633 58.633 62.242 -3.609 RESID 60 (V): CB 29.469 29.469 31.910 -2.441 RESID 60 (V): H 8.178 8.178 7.891 0.287 RESID 61 (E): N 125.053 125.053 121.917 3.136 RESID 61 (E): HA 4.227 4.227 4.200 0.027 RESID 61 (E): CA 53.560 53.560 56.142 -2.582 RESID 61 (E): CB 27.328 27.328 30.388 -3.060 RESID 61 (E): H 8.409 8.409 8.116 0.293 RESID 62 (R): CB 30.083 30.083 30.355 -0.272 RESID 63 (Y): N 119.617 119.617 117.865 1.752 RESID 63 (Y): HA 5.614 5.614 5.219 0.395 RESID 63 (Y): CA 53.400 53.400 55.949 -2.549 RESID 63 (Y): CB 39.590 39.590 41.703 -2.113 RESID 63 (Y): H 8.834 8.834 8.211 0.623 RESID 64 (S): N 111.147 111.147 117.297 -6.150 RESID 64 (S): H 8.671 8.671 8.831 -0.160 RESID 65 (R): N 126.377 126.377 115.712 10.665 RESID 65 (R): HA 4.164 4.164 3.404 0.760 RESID 65 (R): CA 56.006 56.006 57.140 -1.134 RESID 65 (R): CB 27.010 27.010 28.692 -1.682 RESID 65 (R): H 8.962 8.962 7.553 1.409 RESID 66 (K): N 120.363 120.363 117.308 3.055 RESID 66 (K): HA 5.252 5.252 5.017 0.235 RESID 66 (K): CA 51.494 51.494 53.978 -2.484 RESID 66 (K): H 8.277 8.277 7.199 1.078 RESID 67 (V): N 127.169 127.169 119.596 7.573 RESID 67 (V): HA 4.381 4.381 4.711 -0.330 RESID 67 (V): CA 57.844 57.844 59.424 -1.580 RESID 67 (V): CB 32.834 32.834 35.130 -2.296 RESID 67 (V): H 9.393 9.393 8.541 0.852 RESID 68 (F): N 127.439 127.439 123.410 4.029 RESID 68 (F): CB 37.094 37.094 41.763 -4.669 RESID 68 (F): H 7.479 7.479 8.515 -1.036 RESID 69 (V): N 126.365 126.365 120.315 6.050 RESID 69 (V): HA 5.053 5.053 4.787 0.266 RESID 69 (V): CA 56.056 56.056 58.963 -2.907 RESID 69 (V): CB 30.388 30.388 34.693 -4.305 RESID 69 (V): H 7.950 7.950 8.325 -0.375 RESID 70 (G): N 109.507 109.507 112.958 -3.451 RESID 70 (G): H 8.748 8.748 8.002 0.746 RESID 71 (G): N 110.130 110.130 110.093 0.037 RESID 71 (G): CA 42.756 42.756 45.048 -2.292 RESID 71 (G): H 7.877 7.877 8.283 -0.406 RESID 72 (L): HA 3.982 3.982 4.695 -0.713 RESID 72 (L): CA 50.088 50.088 52.119 -2.031 RESID 74 (P): HA 4.334 4.334 4.043 0.291 RESID 74 (P): CA 60.614 60.614 64.447 -3.833 RESID 75 (D): N 114.536 114.536 116.186 -1.650 RESID 75 (D): HA 3.994 3.994 4.627 -0.633 RESID 75 (D): CA 48.860 48.860 53.833 -4.973 RESID 75 (D): CB 35.751 35.751 41.138 -5.387 RESID 75 (D): H 8.300 8.300 8.056 0.244 RESID 76 (I): N 118.839 118.839 120.010 -1.171 RESID 76 (I): CB 38.025 38.025 42.635 -4.610 RESID 76 (I): H 6.946 6.946 7.458 -0.512 RESID 77 (D): N 124.806 124.806 121.748 3.058 RESID 77 (D): HA 4.970 4.970 5.395 -0.425 RESID 77 (D): CA 48.440 48.440 52.453 -4.013 RESID 77 (D): CB 39.635 39.635 43.211 -3.576 RESID 77 (D): H 8.119 8.119 8.112 0.007 RESID 78 (E): N 117.942 117.942 120.132 -2.190 RESID 78 (E): HA 3.865 3.865 4.101 -0.236 RESID 78 (E): CA 57.450 57.450 60.098 -2.648 RESID 78 (E): CB 29.787 29.787 29.843 -0.056 RESID 78 (E): H 8.607 8.607 9.113 -0.506 RESID 79 (D): N 122.190 122.190 117.833 4.357 RESID 79 (D): HA 4.441 4.441 4.506 -0.065 RESID 79 (D): CA 54.640 54.640 57.108 -2.468 RESID 79 (D): CB 36.730 36.730 40.929 -4.199 RESID 79 (D): H 8.580 8.580 8.759 -0.179 RESID 80 (E): N 123.463 123.463 119.903 3.560 RESID 80 (E): HA 4.251 4.251 4.196 0.055 RESID 80 (E): CA 55.610 55.610 58.560 -2.950 RESID 80 (E): CB 26.515 26.515 29.444 -2.929 RESID 80 (E): H 8.601 8.601 7.794 0.807 RESID 81 (I): N 122.290 122.290 113.932 8.358 RESID 81 (I): HA 3.592 3.592 4.154 -0.562 RESID 81 (I): CA 63.689 63.689 63.705 -0.016 RESID 81 (I): CB 35.100 35.100 37.690 -2.590 RESID 81 (I): H 8.857 8.857 7.685 1.172 RESID 82 (T): N 116.051 116.051 117.382 -1.331 RESID 82 (T): HA 3.669 3.669 4.248 -0.579 RESID 82 (T): CA 65.000 65.000 66.861 -1.861 RESID 82 (T): CB 65.353 65.353 68.177 -2.824 RESID 82 (T): H 8.528 8.528 8.137 0.391 RESID 83 (A): N 121.471 121.471 122.803 -1.332 RESID 83 (A): HA 4.019 4.019 4.400 -0.381 RESID 83 (A): CA 51.995 51.995 53.684 -1.689 RESID 83 (A): CB 15.133 15.133 18.125 -2.992 RESID 83 (A): H 8.349 8.349 7.563 0.786 RESID 84 (S): N 113.400 113.400 115.347 -1.947 RESID 84 (S): HA 4.223 4.223 4.263 -0.040 RESID 84 (S): CA 58.724 58.724 60.913 -2.189 RESID 84 (S): CB 60.389 60.389 63.304 -2.915 RESID 84 (S): H 7.833 7.833 7.654 0.179 RESID 85 (F): N 114.599 114.599 117.286 -2.687 RESID 85 (F): HA 4.963 4.963 4.871 0.092 RESID 85 (F): CA 55.880 55.880 56.782 -0.902 RESID 85 (F): CB 38.832 38.832 38.993 -0.161 RESID 85 (F): H 7.496 7.496 7.491 0.005 RESID 86 (R): N 121.909 121.909 121.395 0.514 RESID 86 (R): CB 25.880 25.880 30.078 -4.198 RESID 86 (R): H 8.271 8.271 7.465 0.806 RESID 87 (R): N 117.880 117.880 119.564 -1.684 RESID 87 (R): HA 4.050 4.050 3.930 0.120 RESID 87 (R): CA 54.220 54.220 57.211 -2.991 RESID 87 (R): CB 25.306 25.306 29.174 -3.868 RESID 87 (R): H 7.910 7.910 8.278 -0.368 RESID 88 (F): N 118.900 118.900 117.894 1.006 RESID 88 (F): HA 4.562 4.562 4.775 -0.213 RESID 88 (F): CA 55.800 55.800 56.775 -0.975 RESID 88 (F): CB 35.200 35.200 39.235 -4.035 RESID 88 (F): H 7.683 7.683 7.535 0.147 RESID 89 (G): N 110.827 110.827 108.360 2.467 RESID 89 (G): CA 41.556 41.556 44.200 -2.644 RESID 89 (G): H 7.753 7.753 7.566 0.187 RESID 90 (P): HA 4.343 4.343 4.628 -0.285 RESID 90 (P): CA 60.550 60.550 63.125 -2.575 RESID 90 (P): CB 29.152 29.152 32.132 -2.980 RESID 91 (L): N 121.283 121.283 117.887 3.396 RESID 91 (L): HA 5.067 5.067 4.842 0.225 RESID 91 (L): CA 52.156 52.156 53.634 -1.478 RESID 91 (L): CB 40.629 40.629 45.139 -4.510 RESID 91 (L): H 8.126 8.126 7.865 0.261 RESID 92 (I): N 116.247 116.247 113.071 3.176 RESID 92 (I): HA 4.364 4.364 4.838 -0.474 RESID 92 (I): CA 56.826 56.826 58.871 -2.045 RESID 92 (I): CB 38.677 38.677 41.502 -2.825 RESID 92 (I): H 7.710 7.710 8.947 -1.236 RESID 93 (V): N 123.750 123.750 120.569 3.181 RESID 93 (V): CB 30.370 30.370 35.390 -5.020 RESID 93 (V): H 8.546 8.546 8.476 0.070 RESID 94 (D): N 125.735 125.735 125.070 0.665 RESID 94 (D): CB 43.406 43.406 45.435 -2.029 RESID 94 (D): H 9.225 9.225 9.076 0.149 RESID 95 (W): N 117.467 117.467 116.486 0.981 RESID 95 (W): H 7.707 7.707 7.755 -0.048 RESID 98 (K): N 123.557 123.557 122.790 0.767 RESID 98 (K): HA 3.705 3.705 3.862 -0.157 RESID 98 (K): CA 57.056 57.056 56.960 0.096 RESID 98 (K): H 7.822 7.822 7.507 0.315 RESID 99 (A): HA 4.117 4.117 4.606 -0.489 RESID 99 (A): CA 50.970 50.970 51.961 -0.991 RESID 99 (A): CB 15.188 15.188 20.369 -5.181 RESID 100 (E): N 116.700 116.700 119.561 -2.861 RESID 100 (E): HA 4.198 4.198 4.585 -0.387 RESID 100 (E): CA 54.314 54.314 56.480 -2.166 RESID 100 (E): H 8.119 8.119 8.768 -0.649 RESID 104 (Y): N 122.500 122.500 118.827 3.673 RESID 104 (Y): H 8.486 8.486 7.696 0.790 RESID 105 (F): N 118.022 118.022 122.343 -4.321 RESID 105 (F): HA 5.030 5.030 4.651 0.379 RESID 105 (F): CA 50.300 50.300 55.089 -4.789 RESID 105 (F): CB 37.016 37.016 42.560 -5.544 RESID 105 (F): H 7.588 7.588 8.616 -1.028 RESID 108 (K): N 117.363 117.363 115.852 1.511 RESID 108 (K): H 8.111 8.111 7.424 0.687 RESID 110 (Y): N 115.171 115.171 118.335 -3.164 RESID 110 (Y): HA 5.311 5.311 4.571 0.740 RESID 110 (Y): CA 51.644 51.644 54.730 -3.086 RESID 110 (Y): H 7.051 7.051 7.111 -0.060 RESID 111 (A): N 118.700 118.700 122.796 -4.096 RESID 111 (A): HA 4.326 4.326 4.511 -0.185 RESID 111 (A): CA 47.220 47.220 50.700 -3.479 RESID 111 (A): CB 19.236 19.236 22.819 -3.583 RESID 111 (A): H 8.436 8.436 8.458 -0.022 RESID 112 (F): N 114.117 114.117 114.733 -0.616 RESID 112 (F): HA 5.427 5.427 5.175 0.252 RESID 112 (F): CA 52.500 52.500 57.270 -4.770 RESID 112 (F): CB 38.500 38.500 43.018 -4.518 RESID 112 (F): H 9.209 9.209 8.387 0.822 RESID 113 (L): N 120.873 120.873 122.178 -1.305 RESID 113 (L): HA 4.370 4.370 5.027 -0.657 RESID 113 (L): CA 49.200 49.200 54.225 -5.025 RESID 113 (L): CB 38.310 38.310 44.721 -6.411 RESID 113 (L): H 9.245 9.245 8.705 0.540 RESID 114 (L): N 124.400 124.400 121.710 2.690 RESID 114 (L): CB 37.230 37.230 45.999 -8.769 RESID 114 (L): H 8.883 8.883 9.069 -0.186 RESID 115 (F): N 124.600 124.600 117.242 7.358 RESID 115 (F): HA 5.162 5.162 4.987 0.175 RESID 115 (F): CA 56.500 56.500 56.940 -0.440 RESID 115 (F): CB 36.456 36.456 39.673 -3.217 RESID 115 (F): H 8.607 8.607 7.426 1.181 RESID 116 (Q): N 121.736 121.736 117.767 3.969 RESID 116 (Q): HA 3.997 3.997 4.680 -0.683 RESID 116 (Q): CA 55.601 55.601 56.428 -0.827 RESID 116 (Q): CB 26.912 26.912 30.387 -3.474 RESID 116 (Q): H 8.183 8.183 8.969 -0.786 RESID 117 (D): N 117.409 117.409 118.570 -1.161 RESID 117 (D): HA 5.042 5.042 5.007 0.035 RESID 117 (D): CA 49.600 49.600 53.620 -4.020 RESID 117 (D): CB 41.779 41.779 43.863 -2.084 RESID 117 (D): H 8.982 8.982 8.265 0.717 RESID 118 (E): N 125.844 125.844 121.788 4.056 RESID 118 (E): HA 3.825 3.825 4.332 -0.507 RESID 118 (E): CA 57.140 57.140 59.044 -1.904 RESID 118 (E): H 9.323 9.323 8.976 0.347 RESID 119 (S): N 115.927 115.927 113.420 2.507 RESID 119 (S): CB 60.690 60.690 62.672 -1.982 RESID 119 (S): H 8.950 8.950 8.308 0.642 RESID 120 (S): N 119.663 119.663 118.035 1.628 RESID 120 (S): HA 4.149 4.149 4.468 -0.319 RESID 120 (S): CA 58.700 58.700 60.581 -1.881 RESID 120 (S): CB 60.644 60.644 63.327 -2.683 RESID 120 (S): H 7.714 7.714 7.521 0.193 RESID 121 (V): N 120.000 120.000 120.790 -0.790 RESID 121 (V): HA 4.155 4.155 3.606 0.549 RESID 121 (V): CA 58.606 58.606 63.483 -4.877 RESID 121 (V): CB 27.800 27.800 31.556 -3.756 RESID 121 (V): H 7.434 7.434 7.207 0.227 RESID 122 (Q): N 117.037 117.037 120.739 -3.702 RESID 122 (Q): HA 3.693 3.693 4.101 -0.408 RESID 122 (Q): CA 55.360 55.360 58.453 -3.093 RESID 122 (Q): CB 25.100 25.100 28.294 -3.194 RESID 122 (Q): H 7.202 7.202 8.095 -0.893 RESID 123 (A): N 120.136 120.136 121.030 -0.894 RESID 123 (A): HA 4.127 4.127 4.193 -0.066 RESID 123 (A): CA 51.920 51.920 54.478 -2.558 RESID 123 (A): CB 15.072 15.072 18.558 -3.486 RESID 123 (A): H 7.235 7.235 7.537 -0.302 RESID 124 (L): N 120.600 120.600 114.240 6.360 RESID 124 (L): HA 2.672 2.672 2.394 0.278 RESID 124 (L): CA 54.105 54.105 56.310 -2.205 RESID 124 (L): CB 37.712 37.712 41.269 -3.557 RESID 124 (L): H 7.532 7.532 7.028 0.504 RESID 125 (I): N 120.369 120.369 115.927 4.442 RESID 125 (I): HA 3.446 3.446 3.954 -0.508 RESID 125 (I): CA 62.644 62.644 62.580 0.064 RESID 125 (I): CB 34.600 34.600 38.642 -4.042 RESID 125 (I): H 8.089 8.089 7.255 0.834 RESID 126 (D): N 118.733 118.733 121.552 -2.819 RESID 126 (D): HA 4.359 4.359 4.539 -0.180 RESID 126 (D): CA 53.444 53.444 55.595 -2.151 RESID 126 (D): CB 37.500 37.500 41.332 -3.832 RESID 126 (D): H 8.172 8.172 7.645 0.527 RESID 127 (A): N 120.815 120.815 122.382 -1.567 RESID 127 (A): HA 4.473 4.473 4.639 -0.166 RESID 127 (A): CA 49.200 49.200 51.473 -2.273 RESID 127 (A): CB 17.602 17.602 18.739 -1.137 RESID 127 (A): H 7.514 7.514 7.571 -0.057 RESID 128 (C): N 116.900 116.900 117.305 -0.405 RESID 128 (C): HA 4.559 4.559 5.189 -0.630 RESID 128 (C): CA 58.550 58.550 56.642 1.908 RESID 128 (C): CB 26.751 26.751 29.672 -2.921 RESID 128 (C): H 7.384 7.384 7.632 -0.248 RESID 129 (I): N 121.600 121.600 121.239 0.361 RESID 129 (I): HA 4.309 4.309 4.386 -0.077 RESID 129 (I): CA 57.200 57.200 61.878 -4.678 RESID 129 (I): CB 36.637 36.637 39.533 -2.896 RESID 129 (I): H 9.127 9.127 8.917 0.210 RESID 130 (E): N 127.148 127.148 122.670 4.478 RESID 130 (E): HA 5.464 5.464 5.098 0.366 RESID 130 (E): CA 51.462 51.462 54.290 -2.828 RESID 130 (E): CB 28.314 28.314 33.001 -4.687 RESID 130 (E): H 8.508 8.508 8.339 0.169 RESID 131 (E): N 127.311 127.311 120.747 6.564 RESID 131 (E): HA 4.571 4.571 4.617 -0.046 RESID 131 (E): CA 52.800 52.800 55.383 -2.583 RESID 131 (E): CB 29.552 29.552 30.630 -1.078 RESID 131 (E): H 9.245 9.245 8.566 0.679 RESID 132 (D): HA 4.324 4.324 4.380 -0.056 RESID 132 (D): CA 52.216 52.216 56.029 -3.813 RESID 132 (D): CB 36.975 36.975 40.834 -3.859 RESID 133 (G): N 104.248 104.248 103.369 0.879 RESID 133 (G): CA 42.443 42.443 45.377 -2.934 RESID 133 (G): H 8.909 8.909 8.642 0.267 RESID 134 (K): N 122.392 122.392 118.690 3.702 RESID 134 (K): HA 4.450 4.450 4.701 -0.251 RESID 134 (K): CA 51.844 51.844 54.797 -2.953 RESID 134 (K): H 7.931 7.931 7.328 0.603 RESID 135 (L): N 121.990 121.990 118.561 3.429 RESID 135 (L): HA 5.127 5.127 4.948 0.179 RESID 135 (L): CA 50.294 50.294 53.293 -2.999 RESID 135 (L): CB 40.538 40.538 44.502 -3.964 RESID 135 (L): H 8.178 8.178 7.837 0.341 RESID 136 (Y): N 117.324 117.324 117.040 0.284 RESID 136 (Y): HA 5.830 5.830 5.288 0.542 RESID 136 (Y): CA 53.600 53.600 57.093 -3.493 RESID 136 (Y): CB 40.320 40.320 43.255 -2.935 RESID 136 (Y): H 9.047 9.047 8.638 0.409 RESID 137 (L): N 122.045 122.045 118.950 3.095 RESID 137 (L): CB 43.737 43.737 46.905 -3.168 RESID 137 (L): H 8.794 8.794 8.971 -0.177 RESID 138 (C): N 121.348 121.348 121.028 0.320 RESID 138 (C): HA 5.147 5.147 4.675 0.472 RESID 138 (C): CA 56.522 56.522 58.308 -1.786 RESID 138 (C): CB 25.346 25.346 28.537 -3.191 RESID 138 (C): H 8.407 8.407 8.608 -0.201 RESID 139 (V): N 117.725 117.725 121.977 -4.252 RESID 139 (V): HA 4.510 4.510 4.490 0.020 RESID 139 (V): CA 56.660 56.660 60.549 -3.889 RESID 139 (V): H 8.569 8.569 8.010 0.559 RESID 140 (S): N 115.876 115.876 118.578 -2.702 RESID 140 (S): HA 5.462 5.462 4.611 0.851 RESID 140 (S): CA 54.160 54.160 57.590 -3.429 RESID 140 (S): CB 63.074 63.074 63.872 -0.798 RESID 140 (S): H 8.381 8.381 8.350 0.031 RESID 141 (S): N 122.830 122.830 115.630 7.200 RESID 141 (S): H 9.421 9.421 8.440 0.981 RESID 142 (P): HA 4.274 4.274 4.437 -0.163 RESID 142 (P): CA 62.400 62.400 63.528 -1.128 RESID 143 (T): N 103.085 103.085 117.277 -14.192 RESID 143 (T): HA 4.402 4.402 4.466 -0.064 RESID 143 (T): CA 58.600 58.600 61.556 -2.955 RESID 143 (T): CB 67.656 67.656 69.420 -1.764 RESID 143 (T): H 7.621 7.621 8.035 -0.414 RESID 144 (I): N 125.180 125.180 119.997 5.183 RESID 144 (I): HA 4.304 4.304 3.560 0.744 RESID 144 (I): CA 57.040 57.040 63.982 -6.942 RESID 144 (I): CB 36.000 36.000 37.330 -1.330 RESID 144 (I): H 7.588 7.588 8.204 -0.616 RESID 145 (K): N 125.600 125.600 119.272 6.328 RESID 145 (K): HA 4.526 4.526 4.431 0.095 RESID 145 (K): CA 51.000 51.000 56.633 -5.633 RESID 145 (K): CB 29.939 29.939 34.945 -5.006 RESID 145 (K): H 8.381 8.381 8.703 -0.322 RESID 146 (D): N 123.190 123.190 119.140 4.050 RESID 146 (D): HA 3.844 3.844 4.653 -0.809 RESID 146 (D): CA 52.156 52.156 53.795 -1.639 RESID 146 (D): CB 36.184 36.184 41.892 -5.708 RESID 146 (D): H 8.848 8.848 8.206 0.642 RESID 147 (K): N 122.837 122.837 122.506 0.331 RESID 147 (K): H 8.767 8.767 8.204 0.563 RESID 148 (P): CB 28.212 28.212 32.002 -3.791 RESID 149 (V): N 124.051 124.051 124.083 -0.032 RESID 149 (V): HA 5.130 5.130 4.404 0.726 RESID 149 (V): CA 56.522 56.522 60.050 -3.528 RESID 149 (V): CB 29.926 29.926 33.740 -3.814 RESID 149 (V): H 9.184 9.184 8.546 0.638 RESID 150 (Q): N 124.542 124.542 127.016 -2.474 RESID 150 (Q): CB 26.000 26.000 31.217 -5.217 RESID 150 (Q): H 8.712 8.712 8.186 0.526 RESID 151 (I): N 128.463 128.463 119.750 8.713 RESID 151 (I): CB 34.800 34.800 41.767 -6.967 RESID 151 (I): H 8.605 8.605 7.694 0.911 RESID 152 (R): N 125.470 125.470 122.545 2.925 RESID 152 (R): HA 5.306 5.306 4.680 0.626 RESID 152 (R): CA 49.760 49.760 54.543 -4.783 RESID 152 (R): H 9.426 9.426 8.687 0.739 RESID 153 (P): HA 5.169 5.169 4.337 0.832 RESID 153 (P): CA 58.800 58.800 62.571 -3.771 RESID 153 (P): CB 30.312 30.312 32.039 -1.727 RESID 154 (W): N 124.495 124.495 121.300 3.195 RESID 154 (W): HA 5.136 5.136 4.896 0.240 RESID 154 (W): CA 53.100 53.100 55.928 -2.828 RESID 154 (W): H 10.817 10.817 8.188 2.628 RESID 155 (N): N 128.500 128.500 120.403 8.097 RESID 155 (N): HA 4.526 4.526 4.777 -0.251 RESID 155 (N): CA 49.280 49.280 51.908 -2.628 RESID 155 (N): CB 35.330 35.330 39.744 -4.414 RESID 155 (N): H 8.287 8.287 7.699 0.588 RESID 156 (L): N 124.100 124.100 122.093 2.007 RESID 156 (L): HA 4.241 4.241 4.372 -0.131 RESID 156 (L): CA 53.940 53.940 57.564 -3.624 RESID 156 (L): CB 38.056 38.056 41.752 -3.696 RESID 156 (L): H 8.416 8.416 8.745 -0.329 RESID 157 (S): N 112.800 112.800 111.521 1.279 RESID 157 (S): HA 4.323 4.323 4.435 -0.112 RESID 157 (S): CA 57.180 57.180 59.183 -2.003 RESID 157 (S): CB 59.800 59.800 63.257 -3.457 RESID 157 (S): H 8.655 8.655 8.382 0.273 RESID 158 (D): N 119.308 119.308 119.952 -0.644 RESID 158 (D): HA 4.976 4.976 5.103 -0.127 RESID 158 (D): CA 52.200 52.200 54.190 -1.990 RESID 158 (D): CB 37.330 37.330 41.956 -4.626 RESID 158 (D): H 7.825 7.825 7.641 0.184 RESID 159 (S): N 111.663 111.663 115.355 -3.692 RESID 159 (S): HA 4.532 4.532 4.575 -0.043 RESID 159 (S): CA 57.400 57.400 61.799 -4.399 RESID 159 (S): CB 61.000 61.000 63.855 -2.854 RESID 159 (S): H 7.715 7.715 8.478 -0.763 RESID 160 (D): N 118.997 118.997 116.151 2.846 RESID 160 (D): HA 5.342 5.342 4.727 0.615 RESID 160 (D): CA 51.400 51.400 53.345 -1.945 RESID 160 (D): CB 43.560 43.560 44.018 -0.458 RESID 160 (D): H 7.428 7.428 7.649 -0.221 RESID 161 (F): N 120.784 120.784 118.107 2.677 RESID 161 (F): CB 38.388 38.388 43.236 -4.848 RESID 161 (F): H 8.805 8.805 7.766 1.039 RESID 162 (V): N 128.592 128.592 123.182 5.410 RESID 162 (V): HA 3.926 3.926 4.493 -0.567 RESID 162 (V): CA 58.800 58.800 60.559 -1.759 RESID 162 (V): CB 28.600 28.600 35.374 -6.774 RESID 162 (V): H 8.126 8.126 7.119 1.007 RESID 163 (M): N 127.730 127.730 126.729 1.001 RESID 163 (M): HA 3.923 3.923 4.747 -0.824 RESID 163 (M): CA 53.600 53.600 55.788 -2.188 RESID 163 (M): CB 31.680 31.680 34.161 -2.481 RESID 163 (M): H 7.323 7.323 8.649 -1.326 RESID 164 (D): N 116.137 116.137 118.758 -2.621 RESID 164 (D): CB 38.550 38.550 42.308 -3.758 RESID 164 (D): H 7.829 7.829 8.031 -0.202 RESID 166 (S): N 115.763 115.763 114.398 1.365 RESID 166 (S): HA 4.296 4.296 4.511 -0.215 RESID 166 (S): CA 56.444 56.444 58.533 -2.089 RESID 166 (S): H 8.412 8.412 8.312 0.100 RESID 167 (Q): N 120.474 120.474 123.555 -3.081 RESID 167 (Q): CB 26.384 26.384 28.256 -1.872 RESID 167 (Q): H 7.057 7.057 7.992 -0.935 RESID 168 (P): HA 4.298 4.298 4.336 -0.038 RESID 168 (P): CA 58.851 58.851 62.986 -4.135 RESID 168 (P): CB 29.022 29.022 32.155 -3.133 RESID 169 (L): N 122.858 122.858 120.399 2.459 RESID 169 (L): HA 3.880 3.880 4.502 -0.622 RESID 169 (L): CA 51.825 51.825 53.894 -2.069 RESID 169 (L): CB 37.644 37.644 43.279 -5.635 RESID 169 (L): H 8.276 8.276 8.056 0.220 RESID 170 (D): N 125.147 125.147 121.396 3.751 RESID 170 (D): HA 5.034 5.034 4.969 0.065 RESID 170 (D): CA 46.658 46.658 51.910 -5.252 RESID 170 (D): CB 39.500 39.500 44.361 -4.861 RESID 170 (D): H 8.526 8.526 8.615 -0.089 RESID 171 (P): HA 4.185 4.185 4.503 -0.318 RESID 171 (P): CA 61.991 61.991 64.426 -2.435 RESID 172 (R): N 114.400 114.400 117.585 -3.185 RESID 172 (R): HA 4.151 4.151 4.145 0.006 RESID 172 (R): CA 54.264 54.264 56.032 -1.768 RESID 172 (R): CB 26.100 26.100 29.691 -3.591 RESID 172 (R): H 8.021 8.021 8.475 -0.454 RESID 173 (K): N 116.709 116.709 116.679 0.030 RESID 173 (K): HA 3.399 3.399 4.133 -0.734 RESID 173 (K): CA 52.241 52.241 55.131 -2.890 RESID 173 (K): CB 30.412 30.412 33.984 -3.572 RESID 173 (K): H 7.503 7.503 7.809 -0.306 RESID 174 (T): N 116.000 116.000 115.881 0.119 RESID 174 (T): HA 5.575 5.575 5.163 0.412 RESID 174 (T): CA 58.370 58.370 62.138 -3.768 RESID 174 (T): CB 66.440 66.440 71.900 -5.460 RESID 174 (T): H 7.021 7.021 7.112 -0.091 RESID 175 (I): N 118.745 118.745 124.763 -6.018 RESID 175 (I): HA 5.235 5.235 4.855 0.380 RESID 175 (I): CA 56.456 56.456 58.932 -2.476 RESID 175 (I): CB 36.360 36.360 41.934 -5.574 RESID 175 (I): H 9.553 9.553 9.368 0.185 RESID 176 (F): N 123.502 123.502 127.021 -3.519 RESID 176 (F): HA 5.018 5.018 5.295 -0.277 RESID 176 (F): CA 53.856 53.856 55.471 -1.615 RESID 176 (F): CB 38.872 38.872 43.541 -4.669 RESID 176 (F): H 9.532 9.532 9.423 0.109 RESID 177 (V): N 126.300 126.300 119.790 6.510 RESID 177 (V): CB 29.400 29.400 33.612 -4.212 RESID 177 (V): H 8.203 8.203 8.171 0.032 RESID 178 (G): N 113.435 113.435 114.306 -0.871 RESID 178 (G): CA 41.712 41.712 44.571 -2.859 RESID 178 (G): H 9.187 9.187 8.970 0.217 RESID 179 (G): N 110.967 110.967 113.172 -2.205 RESID 179 (G): CA 42.900 42.900 44.704 -1.804 RESID 179 (G): H 8.183 8.183 8.242 -0.059 RESID 180 (V): N 119.877 119.877 122.394 -2.517 RESID 180 (V): HA 3.369 3.369 3.883 -0.514 RESID 180 (V): CA 57.674 57.674 62.001 -4.327 RESID 180 (V): CB 29.469 29.469 31.194 -1.725 RESID 180 (V): H 6.851 6.851 8.385 -1.534 RESID 184 (L): N 120.827 120.827 117.838 2.989 RESID 184 (L): HA 3.971 3.971 4.651 -0.680 RESID 184 (L): CA 53.100 53.100 53.491 -0.391 RESID 184 (L): CB 39.912 39.912 44.430 -4.518 RESID 184 (L): H 7.551 7.551 7.586 -0.035 RESID 185 (R): N 123.737 123.737 114.479 9.258 RESID 185 (R): HA 4.535 4.535 4.632 -0.097 RESID 185 (R): CA 52.600 52.600 54.796 -2.196 RESID 185 (R): H 8.489 8.489 8.032 0.457 RESID 186 (A): N 125.300 125.300 123.526 1.774 RESID 186 (A): HA 3.637 3.637 4.085 -0.448 RESID 186 (A): CA 53.700 53.700 54.693 -0.993 RESID 186 (A): CB 14.628 14.628 18.838 -4.210 RESID 186 (A): H 8.729 8.729 8.729 0.000 RESID 187 (V): N 115.513 115.513 117.481 -1.968 RESID 187 (V): HA 3.045 3.045 2.792 0.253 RESID 187 (V): CA 60.352 60.352 66.529 -6.177 RESID 187 (V): CB 27.370 27.370 31.530 -4.160 RESID 187 (V): H 8.821 8.821 8.164 0.657 RESID 188 (E): N 120.347 120.347 118.378 1.969 RESID 188 (E): HA 3.681 3.681 4.006 -0.325 RESID 188 (E): CA 55.270 55.270 58.512 -3.242 RESID 188 (E): H 6.242 6.242 7.733 -1.491 RESID 189 (L): N 119.337 119.337 121.188 -1.851 RESID 189 (L): HA 3.778 3.778 4.085 -0.307 RESID 189 (L): CA 54.688 54.688 57.686 -2.998 RESID 189 (L): CB 37.744 37.744 41.434 -3.689 RESID 189 (L): H 7.636 7.636 7.818 -0.182 RESID 190 (A): N 118.085 118.085 121.312 -3.227 RESID 190 (A): HA 3.663 3.663 3.881 -0.218 RESID 190 (A): CA 52.445 52.445 54.772 -2.327 RESID 190 (A): CB 15.400 15.400 18.368 -2.968 RESID 190 (A): H 8.230 8.230 7.753 0.477 RESID 191 (M): N 115.808 115.808 116.464 -0.656 RESID 191 (M): HA 3.965 3.965 4.130 -0.165 RESID 191 (M): CA 55.656 55.656 56.976 -1.320 RESID 191 (M): CB 28.888 28.888 31.762 -2.874 RESID 191 (M): H 7.938 7.938 7.364 0.574 RESID 192 (I): N 120.537 120.537 119.881 0.656 RESID 192 (I): HA 3.637 3.637 3.390 0.247 RESID 192 (I): CA 62.175 62.175 64.615 -2.440 RESID 192 (I): CB 35.991 35.991 37.532 -1.541 RESID 192 (I): H 8.304 8.304 7.444 0.860 RESID 193 (M): N 115.619 115.619 117.037 -1.418 RESID 193 (M): HA 4.426 4.426 4.477 -0.051 RESID 193 (M): CA 54.156 54.156 56.751 -2.595 RESID 193 (M): CB 28.556 28.556 31.585 -3.029 RESID 193 (M): H 7.742 7.742 7.501 0.241 RESID 194 (D): N 122.357 122.357 120.322 2.035 RESID 194 (D): HA 4.329 4.329 4.902 -0.573 RESID 194 (D): CA 55.200 55.200 56.066 -0.866 RESID 194 (D): CB 39.850 39.850 41.179 -1.329 RESID 194 (D): H 8.895 8.895 7.718 1.177 RESID 195 (R): N 118.759 118.759 118.589 0.170 RESID 195 (R): HA 4.030 4.030 4.271 -0.241 RESID 195 (R): CA 55.629 55.629 57.371 -1.742 RESID 195 (R): CB 26.909 26.909 30.254 -3.345 RESID 195 (R): H 7.901 7.901 7.439 0.462 RESID 196 (L): N 117.379 117.379 117.906 -0.527 RESID 196 (L): HA 3.876 3.876 4.234 -0.358 RESID 196 (L): CA 54.184 54.184 55.502 -1.318 RESID 196 (L): CB 39.517 39.517 42.898 -3.381 RESID 196 (L): H 7.296 7.296 7.625 -0.329 RESID 197 (Y): N 114.500 114.500 116.812 -2.312 RESID 197 (Y): HA 4.883 4.883 4.692 0.191 RESID 197 (Y): CA 54.949 54.949 56.833 -1.884 RESID 197 (Y): CB 39.000 39.000 38.687 0.313 RESID 197 (Y): H 8.043 8.043 7.719 0.324 RESID 198 (G): N 110.963 110.963 107.750 3.213 RESID 198 (G): CA 41.400 41.400 44.914 -3.514 RESID 198 (G): H 8.175 8.175 7.402 0.773 RESID 199 (G): N 99.575 99.575 110.239 -10.664 RESID 199 (G): CA 44.301 44.301 44.899 -0.598 RESID 199 (G): H 7.858 7.858 8.612 -0.754 RESID 200 (V): N 121.490 121.490 124.798 -3.308 RESID 200 (V): HA 3.786 3.786 4.064 -0.278 RESID 200 (V): CA 61.540 61.540 61.567 -0.027 RESID 200 (V): H 8.190 8.190 8.040 0.150 RESID 201 (C): N 120.400 120.400 121.622 -1.222 RESID 201 (C): HA 5.031 5.031 4.845 0.186 RESID 201 (C): CA 53.600 53.600 58.080 -4.480 RESID 201 (C): CB 26.706 26.706 30.708 -4.002 RESID 201 (C): H 9.276 9.276 8.565 0.711 RESID 202 (Y): N 127.221 127.221 120.605 6.616 RESID 202 (Y): HA 5.293 5.293 4.651 0.642 RESID 202 (Y): CA 54.200 54.200 57.598 -3.398 RESID 202 (Y): CB 39.700 39.700 41.681 -1.981 RESID 202 (Y): H 7.854 7.854 7.634 0.220 RESID 203 (A): N 128.063 128.063 125.868 2.195 RESID 203 (A): CB 20.893 20.893 22.322 -1.429 RESID 203 (A): H 8.249 8.249 7.403 0.846 RESID 204 (G): N 106.826 106.826 107.292 -0.466 RESID 204 (G): CA 41.300 41.300 45.586 -4.286 RESID 204 (G): H 8.896 8.896 8.062 0.834 RESID 205 (I): N 121.973 121.973 119.975 1.998 RESID 205 (I): HA 3.636 3.636 4.210 -0.574 RESID 205 (I): CA 53.824 53.824 58.630 -4.806 RESID 205 (I): CB 36.219 36.219 38.285 -2.066 RESID 205 (I): H 8.983 8.983 7.934 1.049 RESID 206 (D): N 129.096 129.096 124.796 4.300 RESID 206 (D): CB 37.356 37.356 42.564 -5.208 RESID 206 (D): H 8.867 8.867 8.265 0.602 RESID 207 (T): N 112.733 112.733 114.870 -2.137 RESID 207 (T): CB 69.138 69.138 72.673 -3.535 RESID 207 (T): H 8.198 8.198 8.222 -0.024 RESID 208 (D): N 122.752 122.752 121.411 1.341 RESID 208 (D): CB 38.600 38.600 43.058 -4.458 RESID 208 (D): H 8.705 8.705 8.603 0.102 RESID 209 (P): HA 4.385 4.385 4.367 0.018 RESID 209 (P): CA 61.536 61.536 64.257 -2.721 RESID 210 (E): N 117.877 117.877 119.219 -1.342 RESID 210 (E): HA 4.312 4.312 4.358 -0.046 RESID 210 (E): CA 55.400 55.400 57.454 -2.054 RESID 210 (E): CB 27.400 27.400 30.618 -3.218 RESID 210 (E): H 7.912 7.912 8.707 -0.795 RESID 211 (L): N 118.725 118.725 119.970 -1.245 RESID 211 (L): HA 4.475 4.475 4.130 0.345 RESID 211 (L): CA 51.300 51.300 54.238 -2.938 RESID 211 (L): H 9.869 9.869 8.148 1.721 RESID 212 (K): N 120.489 120.489 114.308 6.181 RESID 212 (K): HA 4.166 4.166 3.892 0.274 RESID 212 (K): CA 53.370 53.370 56.998 -3.628 RESID 212 (K): H 8.177 8.177 7.661 0.516 RESID 213 (Y): N 119.084 119.084 115.984 3.100 RESID 213 (Y): H 7.624 7.624 7.224 0.400 RESID 214 (P): HA 4.526 4.526 4.486 0.040 RESID 214 (P): CA 60.514 60.514 62.821 -2.307 RESID 215 (K): N 119.227 119.227 121.669 -2.442 RESID 215 (K): HA 4.380 4.380 4.231 0.149 RESID 215 (K): CA 52.600 52.600 54.731 -2.131 RESID 215 (K): CB 30.856 30.856 33.286 -2.430 RESID 215 (K): H 8.486 8.486 8.433 0.053 RESID 216 (G): N 108.763 108.763 107.277 1.486 RESID 216 (G): CA 42.800 42.800 44.876 -2.076 RESID 216 (G): H 8.239 8.239 7.675 0.564 RESID 217 (A): N 121.000 121.000 122.595 -1.595 RESID 217 (A): HA 4.959 4.959 3.931 1.028 RESID 217 (A): CA 47.923 47.923 52.974 -5.051 RESID 217 (A): CB 20.406 20.406 18.945 1.461 RESID 217 (A): H 7.579 7.579 8.146 -0.567 RESID 218 (G): N 106.354 106.354 104.634 1.720 RESID 218 (G): CA 42.433 42.433 44.212 -1.780 RESID 218 (G): H 8.564 8.564 7.779 0.785 RESID 219 (R): N 118.822 118.822 116.702 2.120 RESID 219 (R): HA 5.571 5.571 5.316 0.255 RESID 219 (R): CA 51.556 51.556 54.693 -3.137 RESID 219 (R): CB 32.156 32.156 34.287 -2.131 RESID 219 (R): H 9.130 9.130 8.461 0.669 RESID 220 (V): N 118.600 118.600 119.178 -0.578 RESID 220 (V): CB 31.980 31.980 36.729 -4.749 RESID 220 (V): H 8.255 8.255 8.770 -0.515 RESID 221 (A): N 129.942 129.942 125.374 4.568 RESID 221 (A): HA 5.255 5.255 5.433 -0.178 RESID 221 (A): CA 47.541 47.541 49.968 -2.427 RESID 221 (A): CB 19.670 19.670 22.834 -3.164 RESID 221 (A): H 9.174 9.174 8.862 0.312 RESID 222 (F): N 120.412 120.412 118.748 1.664 RESID 222 (F): HA 5.576 5.576 4.903 0.673 RESID 222 (F): CA 53.756 53.756 57.198 -3.442 RESID 222 (F): CB 40.012 40.012 43.595 -3.583 RESID 222 (F): H 8.593 8.593 8.479 0.114 RESID 223 (S): N 113.626 113.626 115.022 -1.396 RESID 223 (S): HA 4.571 4.571 4.503 0.068 RESID 223 (S): CA 54.656 54.656 59.260 -4.604 RESID 223 (S): CB 61.500 61.500 63.973 -2.473 RESID 223 (S): H 10.174 10.174 9.136 1.038 RESID 224 (N): N 116.627 116.627 119.413 -2.786 RESID 224 (N): HA 5.065 5.065 4.989 0.076 RESID 224 (N): CA 49.080 49.080 52.584 -3.505 RESID 224 (N): CB 39.400 39.400 41.374 -1.974 RESID 224 (N): H 7.408 7.408 8.107 -0.699 RESID 226 (Q): N 119.285 119.285 120.573 -1.288 RESID 226 (Q): HA 3.963 3.963 4.276 -0.313 RESID 226 (Q): CA 56.956 56.956 58.307 -1.351 RESID 226 (Q): CB 24.619 24.619 28.178 -3.559 RESID 226 (Q): H 8.333 8.333 8.503 -0.170 RESID 227 (S): N 119.603 119.603 115.094 4.509 RESID 227 (S): HA 3.980 3.980 4.036 -0.056 RESID 227 (S): CA 59.900 59.900 60.378 -0.478 RESID 227 (S): H 8.552 8.552 8.255 0.297 RESID 228 (Y): N 119.238 119.238 123.158 -3.920 RESID 228 (Y): HA 3.092 3.092 3.967 -0.875 RESID 228 (Y): CA 57.647 57.647 60.984 -3.337 RESID 228 (Y): CB 35.000 35.000 38.517 -3.517 RESID 228 (Y): H 6.406 6.406 7.435 -1.029 RESID 229 (I): N 117.976 117.976 114.459 3.517 RESID 229 (I): HA 3.305 3.305 3.429 -0.124 RESID 229 (I): CA 59.555 59.555 61.734 -2.179 RESID 229 (I): CB 33.770 33.770 37.041 -3.271 RESID 229 (I): H 8.335 8.335 7.336 0.999 RESID 230 (A): N 125.103 125.103 120.290 4.813 RESID 230 (A): HA 3.843 3.843 4.228 -0.385 RESID 230 (A): CA 51.974 51.974 53.580 -1.606 RESID 230 (A): CB 14.870 14.870 18.378 -3.509 RESID 230 (A): H 7.846 7.846 7.306 0.540 RESID 231 (A): N 121.300 121.300 120.280 1.020 RESID 231 (A): HA 2.892 2.892 3.644 -0.752 RESID 231 (A): CA 51.377 51.377 53.217 -1.840 RESID 231 (A): CB 15.256 15.256 19.317 -4.061 RESID 231 (A): H 7.089 7.089 7.071 0.018 RESID 232 (I): N 110.635 110.635 111.693 -1.058 RESID 232 (I): HA 3.606 3.606 4.401 -0.795 RESID 232 (I): CA 59.771 59.771 59.882 -0.111 RESID 232 (I): CB 34.000 34.000 38.038 -4.038 RESID 232 (I): H 7.622 7.622 7.070 0.552 RESID 233 (S): N 116.296 116.296 116.441 -0.145 RESID 233 (S): HA 4.114 4.114 4.236 -0.122 RESID 233 (S): CA 57.670 57.670 59.523 -1.853 RESID 233 (S): CB 59.844 59.844 63.733 -3.889 RESID 233 (S): H 7.870 7.870 7.758 0.112 RESID 234 (A): N 124.630 124.630 123.302 1.328 RESID 234 (A): HA 4.325 4.325 4.467 -0.142 RESID 234 (A): CA 50.156 50.156 51.573 -1.417 RESID 234 (A): CB 15.990 15.990 20.606 -4.616 RESID 234 (A): H 7.149 7.149 7.162 -0.013 RESID 235 (R): N 114.759 114.759 120.903 -6.144 RESID 235 (R): HA 3.765 3.765 3.936 -0.171 RESID 235 (R): CA 57.750 57.750 58.093 -0.342 RESID 235 (R): CB 26.700 26.700 30.692 -3.992 RESID 235 (R): H 7.422 7.422 8.459 -1.037 RESID 236 (F): N 117.014 117.014 116.924 0.090 RESID 236 (F): HA 5.663 5.663 5.450 0.213 RESID 236 (F): CA 52.925 52.925 56.050 -3.125 RESID 236 (F): CB 38.604 38.604 41.088 -2.484 RESID 236 (F): H 8.421 8.421 7.809 0.612 RESID 237 (V): N 120.780 120.780 120.079 0.701 RESID 237 (V): HA 4.319 4.319 4.638 -0.319 RESID 237 (V): CA 57.200 57.200 60.128 -2.928 RESID 237 (V): CB 32.790 32.790 33.652 -0.862 RESID 237 (V): H 8.742 8.742 7.903 0.839 RESID 238 (Q): N 126.744 126.744 120.460 6.284 RESID 238 (Q): HA 4.413 4.413 4.585 -0.172 RESID 238 (Q): CA 51.800 51.800 55.824 -4.024 RESID 238 (Q): CB 24.970 24.970 29.951 -4.981 RESID 238 (Q): H 8.605 8.605 8.567 0.038 RESID 239 (L): N 128.655 128.655 125.902 2.753 RESID 239 (L): HA 4.278 4.278 4.767 -0.489 RESID 239 (L): CA 51.400 51.400 55.448 -4.048 RESID 239 (L): CB 38.950 38.950 43.428 -4.479 RESID 239 (L): H 9.109 9.109 8.441 0.668 RESID 240 (Q): N 123.073 123.073 121.581 1.492 RESID 240 (Q): HA 5.158 5.158 4.854 0.304 RESID 240 (Q): CA 51.336 51.336 54.726 -3.390 RESID 240 (Q): CB 27.440 27.440 30.058 -2.618 RESID 240 (Q): H 7.914 7.914 8.612 -0.698 RESID 241 (H): N 124.563 124.563 119.109 5.454 RESID 241 (H): HA 4.474 4.474 4.686 -0.212 RESID 241 (H): CA 53.544 53.544 55.416 -1.872 RESID 241 (H): CB 29.380 29.380 31.945 -2.565 RESID 241 (H): H 8.410 8.410 8.120 0.290 RESID 243 (E): HA 4.184 4.184 3.919 0.265 RESID 243 (E): CA 53.556 53.556 57.056 -3.500 RESID 244 (I): N 122.000 122.000 119.177 2.823 RESID 244 (I): CB 34.812 34.812 39.927 -5.115 RESID 244 (I): H 8.175 8.175 7.420 0.755 RESID 245 (D): N 128.457 128.457 123.564 4.893 RESID 245 (D): HA 5.239 5.239 5.287 -0.048 RESID 245 (D): CA 50.399 50.399 53.432 -3.033 RESID 245 (D): CB 38.200 38.200 41.970 -3.770 RESID 245 (D): H 8.367 8.367 8.372 -0.005 RESID 246 (K): N 124.528 124.528 123.777 0.751 RESID 246 (K): HA 4.604 4.604 4.691 -0.087 RESID 246 (K): CA 51.500 51.500 55.016 -3.516 RESID 246 (K): CB 33.700 33.700 36.815 -3.115 RESID 246 (K): H 8.604 8.604 8.336 0.268 RESID 247 (R): N 127.781 127.781 119.463 8.318 RESID 247 (R): HA 4.817 4.817 5.378 -0.561 RESID 247 (R): CA 53.000 53.000 54.620 -1.620 RESID 247 (R): CB 28.125 28.125 33.343 -5.218 RESID 247 (R): H 8.563 8.563 8.397 0.166 RESID 248 (V): N 121.150 121.150 119.514 1.636 RESID 248 (V): HA 4.909 4.909 4.470 0.439 RESID 248 (V): CA 56.105 56.105 61.162 -5.057 RESID 248 (V): CB 30.376 30.376 36.451 -6.075 RESID 248 (V): H 9.122 9.122 8.671 0.451 RESID 249 (E): N 121.810 121.810 126.581 -4.771 RESID 249 (E): HA 5.024 5.024 4.622 0.402 RESID 249 (E): CA 51.188 51.188 54.552 -3.364 RESID 249 (E): CB 29.344 29.344 31.085 -1.741 RESID 249 (E): H 8.178 8.178 8.184 -0.006 RESID 250 (V): N 124.485 124.485 123.220 1.265 RESID 250 (V): HA 5.101 5.101 5.205 -0.104 RESID 250 (V): CA 57.286 57.286 60.243 -2.957 RESID 250 (V): CB 30.926 30.926 33.745 -2.820 RESID 250 (V): H 9.034 9.034 8.537 0.497 RESID 251 (K): N 123.500 123.500 120.574 2.926 RESID 251 (K): HA 4.954 4.954 4.836 0.118 RESID 251 (K): CA 50.134 50.134 53.185 -3.051 RESID 251 (K): CB 31.500 31.500 32.512 -1.012 RESID 251 (K): H 8.909 8.909 9.069 -0.160 RESID 252 (P): HA 4.559 4.559 4.525 0.034 RESID 252 (P): CA 61.000 61.000 63.661 -2.661 RESID 252 (P): CB 29.156 29.156 31.725 -2.569 RESID 253 (Y): N 124.363 124.363 127.032 -2.669 RESID 253 (Y): HA 4.433 4.433 4.303 0.130 RESID 253 (Y): CA 56.244 56.244 58.839 -2.595 RESID 253 (Y): CB 37.156 37.156 38.480 -1.324 RESID 253 (Y): H 8.558 8.558 8.094 0.464 RESID 254 (V): HA 3.956 3.956 3.595 0.361 RESID 254 (V): CA 58.105 58.105 63.231 -5.126 RESID 254 (V): CB 29.956 29.956 30.619 -0.663 N HA C CA CB H RESID 58 (E): 1.592 ----- ----- ----- ----- -0.124 RESID 59 (R): 5.768 ----- ----- ----- ----- -0.457 RESID 60 (V): 10.918 -0.336 ----- -3.609 -2.441 0.287 RESID 61 (E): 3.136 0.027 ----- -2.582 -3.060 0.293 RESID 62 (R): ----- ----- ----- ----- -0.272 ----- RESID 63 (Y): 1.752 0.395 ----- -2.549 -2.113 0.623 RESID 64 (S): -6.150 ----- ----- ----- ----- -0.160 RESID 65 (R): 10.665 0.760 ----- -1.134 -1.682 1.409 RESID 66 (K): 3.055 0.235 ----- -2.484 ----- 1.078 RESID 67 (V): 7.573 -0.330 ----- -1.580 -2.296 0.852 RESID 68 (F): 4.029 ----- ----- ----- -4.669 -1.036 RESID 69 (V): 6.050 0.266 ----- -2.907 -4.305 -0.375 RESID 70 (G): -3.451 ----- ----- ----- ----- 0.746 RESID 71 (G): 0.037 ----- ----- -2.292 ----- -0.406 RESID 72 (L): ----- -0.713 ----- -2.031 ----- ----- RESID 74 (P): ----- 0.291 ----- -3.833 ----- ----- RESID 75 (D): -1.650 -0.633 ----- -4.973 -5.387 0.244 RESID 76 (I): -1.171 ----- ----- ----- -4.610 -0.512 RESID 77 (D): 3.058 -0.425 ----- -4.013 -3.576 0.007 RESID 78 (E): -2.190 -0.236 ----- -2.648 -0.056 -0.506 RESID 79 (D): 4.357 -0.065 ----- -2.468 -4.199 -0.179 RESID 80 (E): 3.560 0.055 ----- -2.950 -2.929 0.807 RESID 81 (I): 8.358 -0.562 ----- -0.016 -2.590 1.172 RESID 82 (T): -1.331 -0.579 ----- -1.861 -2.824 0.391 RESID 83 (A): -1.332 -0.381 ----- -1.689 -2.992 0.786 RESID 84 (S): -1.947 -0.040 ----- -2.189 -2.915 0.179 RESID 85 (F): -2.687 0.092 ----- -0.902 -0.161 0.005 RESID 86 (R): 0.514 ----- ----- ----- -4.198 0.806 RESID 87 (R): -1.684 0.120 ----- -2.991 -3.868 -0.368 RESID 88 (F): 1.006 -0.213 ----- -0.975 -4.035 0.147 RESID 89 (G): 2.467 ----- ----- -2.644 ----- 0.187 RESID 90 (P): ----- -0.285 ----- -2.575 -2.980 ----- RESID 91 (L): 3.396 0.225 ----- -1.478 -4.510 0.261 RESID 92 (I): 3.176 -0.474 ----- -2.045 -2.825 -1.236 RESID 93 (V): 3.181 ----- ----- ----- -5.020 0.070 RESID 94 (D): 0.665 ----- ----- ----- -2.029 0.149 RESID 95 (W): 0.981 ----- ----- ----- ----- -0.048 RESID 98 (K): 0.767 -0.157 ----- 0.096 ----- 0.315 RESID 99 (A): ----- -0.489 ----- -0.991 -5.181 ----- RESID 100 (E): -2.861 -0.387 ----- -2.166 ----- -0.649 RESID 104 (Y): 3.673 ----- ----- ----- ----- 0.790 RESID 105 (F): -4.321 0.379 ----- -4.789 -5.544 -1.028 RESID 108 (K): 1.511 ----- ----- ----- ----- 0.687 RESID 110 (Y): -3.164 0.740 ----- -3.086 ----- -0.060 RESID 111 (A): -4.096 -0.185 ----- -3.479 -3.583 -0.022 RESID 112 (F): -0.616 0.252 ----- -4.770 -4.518 0.822 RESID 113 (L): -1.305 -0.657 ----- -5.025 -6.411 0.540 RESID 114 (L): 2.690 ----- ----- ----- -8.769 -0.186 RESID 115 (F): 7.358 0.175 ----- -0.440 -3.217 1.181 RESID 116 (Q): 3.969 -0.683 ----- -0.827 -3.474 -0.786 RESID 117 (D): -1.161 0.035 ----- -4.020 -2.084 0.717 RESID 118 (E): 4.056 -0.507 ----- -1.904 ----- 0.347 RESID 119 (S): 2.507 ----- ----- ----- -1.982 0.642 RESID 120 (S): 1.628 -0.319 ----- -1.881 -2.683 0.193 RESID 121 (V): -0.790 0.549 ----- -4.877 -3.756 0.227 RESID 122 (Q): -3.702 -0.408 ----- -3.093 -3.194 -0.893 RESID 123 (A): -0.894 -0.066 ----- -2.558 -3.486 -0.302 RESID 124 (L): 6.360 0.278 ----- -2.205 -3.557 0.504 RESID 125 (I): 4.442 -0.508 ----- 0.064 -4.042 0.834 RESID 126 (D): -2.819 -0.180 ----- -2.151 -3.832 0.527 RESID 127 (A): -1.567 -0.166 ----- -2.273 -1.137 -0.057 RESID 128 (C): -0.405 -0.630 ----- 1.908 -2.921 -0.248 RESID 129 (I): 0.361 -0.077 ----- -4.678 -2.896 0.210 RESID 130 (E): 4.478 0.366 ----- -2.828 -4.687 0.169 RESID 131 (E): 6.564 -0.046 ----- -2.583 -1.078 0.679 RESID 132 (D): ----- -0.056 ----- -3.813 -3.859 ----- RESID 133 (G): 0.879 ----- ----- -2.934 ----- 0.267 RESID 134 (K): 3.702 -0.251 ----- -2.953 ----- 0.603 RESID 135 (L): 3.429 0.179 ----- -2.999 -3.964 0.341 RESID 136 (Y): 0.284 0.542 ----- -3.493 -2.935 0.409 RESID 137 (L): 3.095 ----- ----- ----- -3.168 -0.177 RESID 138 (C): 0.320 0.472 ----- -1.786 -3.191 -0.201 RESID 139 (V): -4.252 0.020 ----- -3.889 ----- 0.559 RESID 140 (S): -2.702 0.851 ----- -3.429 -0.798 0.031 RESID 141 (S): 7.200 ----- ----- ----- ----- 0.981 RESID 142 (P): ----- -0.163 ----- -1.128 ----- ----- RESID 143 (T): -14.192 -0.064 ----- -2.955 -1.764 -0.414 RESID 144 (I): 5.183 0.744 ----- -6.942 -1.330 -0.616 RESID 145 (K): 6.328 0.095 ----- -5.633 -5.006 -0.322 RESID 146 (D): 4.050 -0.809 ----- -1.639 -5.708 0.642 RESID 147 (K): 0.331 ----- ----- ----- ----- 0.563 RESID 148 (P): ----- ----- ----- ----- -3.791 ----- RESID 149 (V): -0.032 0.726 ----- -3.528 -3.814 0.638 RESID 150 (Q): -2.474 ----- ----- ----- -5.217 0.526 RESID 151 (I): 8.713 ----- ----- ----- -6.967 0.911 RESID 152 (R): 2.925 0.626 ----- -4.783 ----- 0.739 RESID 153 (P): ----- 0.832 ----- -3.771 -1.727 ----- RESID 154 (W): 3.195 0.240 ----- -2.828 ----- 2.628 RESID 155 (N): 8.097 -0.251 ----- -2.628 -4.414 0.588 RESID 156 (L): 2.007 -0.131 ----- -3.624 -3.696 -0.329 RESID 157 (S): 1.279 -0.112 ----- -2.003 -3.457 0.273 RESID 158 (D): -0.644 -0.127 ----- -1.990 -4.626 0.184 RESID 159 (S): -3.692 -0.043 ----- -4.399 -2.854 -0.763 RESID 160 (D): 2.846 0.615 ----- -1.945 -0.458 -0.221 RESID 161 (F): 2.677 ----- ----- ----- -4.848 1.039 RESID 162 (V): 5.410 -0.567 ----- -1.759 -6.774 1.007 RESID 163 (M): 1.001 -0.824 ----- -2.188 -2.481 -1.326 RESID 164 (D): -2.621 ----- ----- ----- -3.758 -0.202 RESID 166 (S): 1.365 -0.215 ----- -2.089 ----- 0.100 RESID 167 (Q): -3.081 ----- ----- ----- -1.872 -0.935 RESID 168 (P): ----- -0.038 ----- -4.135 -3.133 ----- RESID 169 (L): 2.459 -0.622 ----- -2.069 -5.635 0.220 RESID 170 (D): 3.751 0.065 ----- -5.252 -4.861 -0.089 RESID 171 (P): ----- -0.318 ----- -2.435 ----- ----- RESID 172 (R): -3.185 0.006 ----- -1.768 -3.591 -0.454 RESID 173 (K): 0.030 -0.734 ----- -2.890 -3.572 -0.306 RESID 174 (T): 0.119 0.412 ----- -3.768 -5.460 -0.091 RESID 175 (I): -6.018 0.380 ----- -2.476 -5.574 0.185 RESID 176 (F): -3.519 -0.277 ----- -1.615 -4.669 0.109 RESID 177 (V): 6.510 ----- ----- ----- -4.212 0.032 RESID 178 (G): -0.871 ----- ----- -2.859 ----- 0.217 RESID 179 (G): -2.205 ----- ----- -1.804 ----- -0.059 RESID 180 (V): -2.517 -0.514 ----- -4.327 -1.725 -1.534 RESID 184 (L): 2.989 -0.680 ----- -0.391 -4.518 -0.035 RESID 185 (R): 9.258 -0.097 ----- -2.196 ----- 0.457 RESID 186 (A): 1.774 -0.448 ----- -0.993 -4.210 0.000 RESID 187 (V): -1.968 0.253 ----- -6.177 -4.160 0.657 RESID 188 (E): 1.969 -0.325 ----- -3.242 ----- -1.491 RESID 189 (L): -1.851 -0.307 ----- -2.998 -3.689 -0.182 RESID 190 (A): -3.227 -0.218 ----- -2.327 -2.968 0.477 RESID 191 (M): -0.656 -0.165 ----- -1.320 -2.874 0.574 RESID 192 (I): 0.656 0.247 ----- -2.440 -1.541 0.860 RESID 193 (M): -1.418 -0.051 ----- -2.595 -3.029 0.241 RESID 194 (D): 2.035 -0.573 ----- -0.866 -1.329 1.177 RESID 195 (R): 0.170 -0.241 ----- -1.742 -3.345 0.462 RESID 196 (L): -0.527 -0.358 ----- -1.318 -3.381 -0.329 RESID 197 (Y): -2.312 0.191 ----- -1.884 0.313 0.324 RESID 198 (G): 3.213 ----- ----- -3.514 ----- 0.773 RESID 199 (G): -10.664 ----- ----- -0.598 ----- -0.754 RESID 200 (V): -3.308 -0.278 ----- -0.027 ----- 0.150 RESID 201 (C): -1.222 0.186 ----- -4.480 -4.002 0.711 RESID 202 (Y): 6.616 0.642 ----- -3.398 -1.981 0.220 RESID 203 (A): 2.195 ----- ----- ----- -1.429 0.846 RESID 204 (G): -0.466 ----- ----- -4.286 ----- 0.834 RESID 205 (I): 1.998 -0.574 ----- -4.806 -2.066 1.049 RESID 206 (D): 4.300 ----- ----- ----- -5.208 0.602 RESID 207 (T): -2.137 ----- ----- ----- -3.535 -0.024 RESID 208 (D): 1.341 ----- ----- ----- -4.458 0.102 RESID 209 (P): ----- 0.018 ----- -2.721 ----- ----- RESID 210 (E): -1.342 -0.046 ----- -2.054 -3.218 -0.795 RESID 211 (L): -1.245 0.345 ----- -2.938 ----- 1.721 RESID 212 (K): 6.181 0.274 ----- -3.628 ----- 0.516 RESID 213 (Y): 3.100 ----- ----- ----- ----- 0.400 RESID 214 (P): ----- 0.040 ----- -2.307 ----- ----- RESID 215 (K): -2.442 0.149 ----- -2.131 -2.430 0.053 RESID 216 (G): 1.486 ----- ----- -2.076 ----- 0.564 RESID 217 (A): -1.595 1.028 ----- -5.051 1.461 -0.567 RESID 218 (G): 1.720 ----- ----- -1.780 ----- 0.785 RESID 219 (R): 2.120 0.255 ----- -3.137 -2.131 0.669 RESID 220 (V): -0.578 ----- ----- ----- -4.749 -0.515 RESID 221 (A): 4.568 -0.178 ----- -2.427 -3.164 0.312 RESID 222 (F): 1.664 0.673 ----- -3.442 -3.583 0.114 RESID 223 (S): -1.396 0.068 ----- -4.604 -2.473 1.038 RESID 224 (N): -2.786 0.076 ----- -3.505 -1.974 -0.699 RESID 226 (Q): -1.288 -0.313 ----- -1.351 -3.559 -0.170 RESID 227 (S): 4.509 -0.056 ----- -0.478 ----- 0.297 RESID 228 (Y): -3.920 -0.875 ----- -3.337 -3.517 -1.029 RESID 229 (I): 3.517 -0.124 ----- -2.179 -3.271 0.999 RESID 230 (A): 4.813 -0.385 ----- -1.606 -3.509 0.540 RESID 231 (A): 1.020 -0.752 ----- -1.840 -4.061 0.018 RESID 232 (I): -1.058 -0.795 ----- -0.111 -4.038 0.552 RESID 233 (S): -0.145 -0.122 ----- -1.853 -3.889 0.112 RESID 234 (A): 1.328 -0.142 ----- -1.417 -4.616 -0.013 RESID 235 (R): -6.144 -0.171 ----- -0.342 -3.992 -1.037 RESID 236 (F): 0.090 0.213 ----- -3.125 -2.484 0.612 RESID 237 (V): 0.701 -0.319 ----- -2.928 -0.862 0.839 RESID 238 (Q): 6.284 -0.172 ----- -4.024 -4.981 0.038 RESID 239 (L): 2.753 -0.489 ----- -4.048 -4.479 0.668 RESID 240 (Q): 1.492 0.304 ----- -3.390 -2.618 -0.698 RESID 241 (H): 5.454 -0.212 ----- -1.872 -2.565 0.290 RESID 243 (E): ----- 0.265 ----- -3.500 ----- ----- RESID 244 (I): 2.823 ----- ----- ----- -5.115 0.755 RESID 245 (D): 4.893 -0.048 ----- -3.033 -3.770 -0.005 RESID 246 (K): 0.751 -0.087 ----- -3.516 -3.115 0.268 RESID 247 (R): 8.318 -0.561 ----- -1.620 -5.218 0.166 RESID 248 (V): 1.636 0.439 ----- -5.057 -6.075 0.451 RESID 249 (E): -4.771 0.402 ----- -3.364 -1.741 -0.006 RESID 250 (V): 1.265 -0.104 ----- -2.957 -2.820 0.497 RESID 251 (K): 2.926 0.118 ----- -3.051 -1.012 -0.160 RESID 252 (P): ----- 0.034 ----- -2.661 -2.569 ----- RESID 253 (Y): -2.669 0.130 ----- -2.595 -1.324 0.464 RESID 254 (V): ----- 0.361 ----- -5.126 -0.663 ----- DATA CS_STAT_INFO N RMS: 3.898 ppm Count: 166 Average Difference: -1.062 +/- 3.762 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 160 Average Difference: 0.041 +/- 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: 2.999 ppm Count: 150 Average Difference: 2.669 +/- 1.373 ppm DATA CS_STAT_INFO CB RMS: 3.680 ppm Count: 140 Average Difference: 3.345 +/- 1.540 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 166 Average Difference: -0.191 +/- 0.617 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.468 35.468 39.665 -4.197 RESID 58 (E): N 120.363 120.363 118.586 1.777 RESID 58 (E): H 8.395 8.395 7.986 0.409 RESID 59 (R): N 122.663 122.663 119.417 3.246 RESID 59 (R): H 8.325 8.325 8.460 -0.135 RESID 60 (V): N 123.499 123.499 118.595 4.904 RESID 60 (V): HA 4.104 4.104 4.229 -0.125 RESID 60 (V): CA 58.633 58.633 61.433 -2.800 RESID 60 (V): CB 29.469 29.469 32.842 -3.373 RESID 60 (V): H 8.178 8.178 7.424 0.754 RESID 61 (E): N 125.053 125.053 125.294 -0.241 RESID 61 (E): HA 4.227 4.227 4.440 -0.213 RESID 61 (E): CA 53.560 53.560 54.643 -1.083 RESID 61 (E): CB 27.328 27.328 32.242 -4.914 RESID 61 (E): H 8.409 8.409 8.385 0.024 RESID 62 (R): CB 30.083 30.083 30.589 -0.506 RESID 63 (Y): N 119.617 119.617 119.668 -0.051 RESID 63 (Y): HA 5.614 5.614 4.744 0.870 RESID 63 (Y): CA 53.400 53.400 57.073 -3.673 RESID 63 (Y): CB 39.590 39.590 41.367 -1.777 RESID 63 (Y): H 8.834 8.834 8.185 0.649 RESID 64 (S): N 111.147 111.147 115.348 -4.201 RESID 64 (S): H 8.671 8.671 8.548 0.123 RESID 65 (R): N 126.377 126.377 123.439 2.938 RESID 65 (R): HA 4.164 4.164 4.352 -0.188 RESID 65 (R): CA 56.006 56.006 55.904 0.102 RESID 65 (R): CB 27.010 27.010 28.912 -1.902 RESID 65 (R): H 8.962 8.962 8.701 0.261 RESID 66 (K): N 120.363 120.363 117.634 2.729 RESID 66 (K): HA 5.252 5.252 5.516 -0.264 RESID 66 (K): CA 51.494 51.494 54.297 -2.803 RESID 66 (K): H 8.277 8.277 7.275 1.002 RESID 67 (V): N 127.169 127.169 116.106 11.063 RESID 67 (V): HA 4.381 4.381 4.881 -0.500 RESID 67 (V): CA 57.844 57.844 60.360 -2.516 RESID 67 (V): CB 32.834 32.834 35.806 -2.972 RESID 67 (V): H 9.393 9.393 8.350 1.043 RESID 68 (F): N 127.439 127.439 123.223 4.216 RESID 68 (F): CB 37.094 37.094 42.781 -5.687 RESID 68 (F): H 7.479 7.479 9.188 -1.709 RESID 69 (V): N 126.365 126.365 120.758 5.607 RESID 69 (V): HA 5.053 5.053 4.664 0.389 RESID 69 (V): CA 56.056 56.056 58.940 -2.884 RESID 69 (V): CB 30.388 30.388 34.897 -4.509 RESID 69 (V): H 7.950 7.950 8.671 -0.721 RESID 70 (G): N 109.507 109.507 112.096 -2.589 RESID 70 (G): H 8.748 8.748 7.926 0.823 RESID 71 (G): N 110.130 110.130 105.611 4.519 RESID 71 (G): CA 42.756 42.756 45.933 -3.177 RESID 71 (G): H 7.877 7.877 8.748 -0.871 RESID 72 (L): HA 3.982 3.982 4.931 -0.949 RESID 72 (L): CA 50.088 50.088 50.804 -0.716 RESID 74 (P): HA 4.334 4.334 4.724 -0.390 RESID 74 (P): CA 60.614 60.614 63.973 -3.359 RESID 75 (D): N 114.536 114.536 118.508 -3.972 RESID 75 (D): HA 3.994 3.994 4.708 -0.715 RESID 75 (D): CA 48.860 48.860 53.352 -4.492 RESID 75 (D): CB 35.751 35.751 41.281 -5.530 RESID 75 (D): H 8.300 8.300 8.437 -0.137 RESID 76 (I): N 118.839 118.839 115.503 3.336 RESID 76 (I): CB 38.025 38.025 40.701 -2.676 RESID 76 (I): H 6.946 6.946 7.305 -0.359 RESID 77 (D): N 124.806 124.806 117.694 7.112 RESID 77 (D): HA 4.970 4.970 4.726 0.244 RESID 77 (D): CA 48.440 48.440 52.509 -4.069 RESID 77 (D): CB 39.635 39.635 42.573 -2.938 RESID 77 (D): H 8.119 8.119 7.949 0.170 RESID 78 (E): N 117.942 117.942 119.662 -1.720 RESID 78 (E): HA 3.865 3.865 3.936 -0.071 RESID 78 (E): CA 57.450 57.450 59.644 -2.194 RESID 78 (E): CB 29.787 29.787 29.646 0.141 RESID 78 (E): H 8.607 8.607 8.386 0.221 RESID 79 (D): N 122.190 122.190 118.585 3.605 RESID 79 (D): HA 4.441 4.441 4.382 0.059 RESID 79 (D): CA 54.640 54.640 57.048 -2.408 RESID 79 (D): CB 36.730 36.730 41.038 -4.309 RESID 79 (D): H 8.580 8.580 8.520 0.060 RESID 80 (E): N 123.463 123.463 119.994 3.469 RESID 80 (E): HA 4.251 4.251 4.254 -0.003 RESID 80 (E): CA 55.610 55.610 58.403 -2.793 RESID 80 (E): CB 26.515 26.515 29.451 -2.936 RESID 80 (E): H 8.601 8.601 7.846 0.755 RESID 81 (I): N 122.290 122.290 120.173 2.117 RESID 81 (I): HA 3.592 3.592 3.958 -0.366 RESID 81 (I): CA 63.689 63.689 65.061 -1.372 RESID 81 (I): CB 35.100 35.100 38.139 -3.039 RESID 81 (I): H 8.857 8.857 7.608 1.249 RESID 82 (T): N 116.051 116.051 115.119 0.932 RESID 82 (T): HA 3.669 3.669 4.083 -0.414 RESID 82 (T): CA 65.000 65.000 65.903 -0.902 RESID 82 (T): CB 65.353 65.353 68.660 -3.307 RESID 82 (T): H 8.528 8.528 8.165 0.363 RESID 83 (A): N 121.471 121.471 121.084 0.387 RESID 83 (A): HA 4.019 4.019 4.469 -0.450 RESID 83 (A): CA 51.995 51.995 53.395 -1.400 RESID 83 (A): CB 15.133 15.133 19.180 -4.047 RESID 83 (A): H 8.349 8.349 7.403 0.946 RESID 84 (S): N 113.400 113.400 113.927 -0.527 RESID 84 (S): HA 4.223 4.223 4.121 0.102 RESID 84 (S): CA 58.724 58.724 60.836 -2.112 RESID 84 (S): CB 60.389 60.389 63.811 -3.422 RESID 84 (S): H 7.833 7.833 7.443 0.390 RESID 85 (F): N 114.599 114.599 115.844 -1.245 RESID 85 (F): HA 4.963 4.963 4.947 0.016 RESID 85 (F): CA 55.880 55.880 57.527 -1.647 RESID 85 (F): CB 38.832 38.832 40.335 -1.503 RESID 85 (F): H 7.496 7.496 7.578 -0.082 RESID 86 (R): N 121.909 121.909 121.738 0.171 RESID 86 (R): CB 25.880 25.880 29.632 -3.752 RESID 86 (R): H 8.271 8.271 8.624 -0.353 RESID 87 (R): N 117.880 117.880 116.856 1.024 RESID 87 (R): HA 4.050 4.050 4.118 -0.068 RESID 87 (R): CA 54.220 54.220 57.875 -3.655 RESID 87 (R): CB 25.306 25.306 29.032 -3.726 RESID 87 (R): H 7.910 7.910 8.003 -0.093 RESID 88 (F): N 118.900 118.900 119.745 -0.845 RESID 88 (F): HA 4.562 4.562 4.812 -0.250 RESID 88 (F): CA 55.800 55.800 57.678 -1.878 RESID 88 (F): CB 35.200 35.200 38.465 -3.265 RESID 88 (F): H 7.683 7.683 7.540 0.143 RESID 89 (G): N 110.827 110.827 107.234 3.593 RESID 89 (G): CA 41.556 41.556 44.196 -2.640 RESID 89 (G): H 7.753 7.753 7.430 0.323 RESID 90 (P): HA 4.343 4.343 4.626 -0.283 RESID 90 (P): CA 60.550 60.550 63.210 -2.660 RESID 90 (P): CB 29.152 29.152 32.529 -3.377 RESID 91 (L): N 121.283 121.283 115.750 5.533 RESID 91 (L): HA 5.067 5.067 4.582 0.485 RESID 91 (L): CA 52.156 52.156 53.526 -1.370 RESID 91 (L): CB 40.629 40.629 45.147 -4.518 RESID 91 (L): H 8.126 8.126 7.809 0.317 RESID 92 (I): N 116.247 116.247 112.797 3.450 RESID 92 (I): HA 4.364 4.364 4.556 -0.192 RESID 92 (I): CA 56.826 56.826 59.222 -2.396 RESID 92 (I): CB 38.677 38.677 40.868 -2.191 RESID 92 (I): H 7.710 7.710 8.022 -0.312 RESID 93 (V): N 123.750 123.750 120.393 3.357 RESID 93 (V): CB 30.370 30.370 35.742 -5.372 RESID 93 (V): H 8.546 8.546 8.271 0.275 RESID 94 (D): N 125.735 125.735 124.447 1.288 RESID 94 (D): CB 43.406 43.406 44.921 -1.515 RESID 94 (D): H 9.225 9.225 8.771 0.454 RESID 95 (W): N 117.467 117.467 118.046 -0.579 RESID 95 (W): H 7.707 7.707 7.587 0.120 RESID 98 (K): N 123.557 123.557 122.182 1.375 RESID 98 (K): HA 3.705 3.705 3.915 -0.210 RESID 98 (K): CA 57.056 57.056 56.969 0.087 RESID 98 (K): H 7.822 7.822 7.593 0.229 RESID 99 (A): HA 4.117 4.117 4.596 -0.479 RESID 99 (A): CA 50.970 50.970 51.565 -0.595 RESID 99 (A): CB 15.188 15.188 20.632 -5.444 RESID 100 (E): N 116.700 116.700 119.028 -2.328 RESID 100 (E): HA 4.198 4.198 4.359 -0.161 RESID 100 (E): CA 54.314 54.314 56.868 -2.554 RESID 100 (E): H 8.119 8.119 8.696 -0.577 RESID 104 (Y): N 122.500 122.500 121.504 0.996 RESID 104 (Y): H 8.486 8.486 7.961 0.525 RESID 105 (F): N 118.022 118.022 118.470 -0.448 RESID 105 (F): HA 5.030 5.030 4.668 0.362 RESID 105 (F): CA 50.300 50.300 54.818 -4.518 RESID 105 (F): CB 37.016 37.016 40.655 -3.639 RESID 105 (F): H 7.588 7.588 7.535 0.053 RESID 108 (K): N 117.363 117.363 116.395 0.968 RESID 108 (K): H 8.111 8.111 7.697 0.414 RESID 110 (Y): N 115.171 115.171 120.155 -4.984 RESID 110 (Y): HA 5.311 5.311 4.528 0.783 RESID 110 (Y): CA 51.644 51.644 56.453 -4.809 RESID 110 (Y): H 7.051 7.051 6.795 0.256 RESID 111 (A): N 118.700 118.700 122.001 -3.301 RESID 111 (A): HA 4.326 4.326 4.330 -0.004 RESID 111 (A): CA 47.220 47.220 50.633 -3.413 RESID 111 (A): CB 19.236 19.236 22.880 -3.644 RESID 111 (A): H 8.436 8.436 8.816 -0.380 RESID 112 (F): N 114.117 114.117 114.546 -0.429 RESID 112 (F): HA 5.427 5.427 5.249 0.178 RESID 112 (F): CA 52.500 52.500 57.015 -4.515 RESID 112 (F): CB 38.500 38.500 42.092 -3.592 RESID 112 (F): H 9.209 9.209 8.500 0.709 RESID 113 (L): N 120.873 120.873 122.623 -1.750 RESID 113 (L): HA 4.370 4.370 4.802 -0.432 RESID 113 (L): CA 49.200 49.200 54.515 -5.315 RESID 113 (L): CB 38.310 38.310 43.477 -5.167 RESID 113 (L): H 9.245 9.245 8.442 0.803 RESID 114 (L): N 124.400 124.400 121.209 3.191 RESID 114 (L): CB 37.230 37.230 44.199 -6.969 RESID 114 (L): H 8.883 8.883 8.709 0.174 RESID 115 (F): N 124.600 124.600 120.299 4.301 RESID 115 (F): HA 5.162 5.162 4.878 0.284 RESID 115 (F): CA 56.500 56.500 57.041 -0.541 RESID 115 (F): CB 36.456 36.456 43.014 -6.558 RESID 115 (F): H 8.607 8.607 8.575 0.032 RESID 116 (Q): N 121.736 121.736 118.339 3.397 RESID 116 (Q): HA 3.997 3.997 4.435 -0.438 RESID 116 (Q): CA 55.601 55.601 56.707 -1.106 RESID 116 (Q): CB 26.912 26.912 30.241 -3.329 RESID 116 (Q): H 8.183 8.183 9.096 -0.913 RESID 117 (D): N 117.409 117.409 117.873 -0.464 RESID 117 (D): HA 5.042 5.042 4.903 0.139 RESID 117 (D): CA 49.600 49.600 53.249 -3.650 RESID 117 (D): CB 41.779 41.779 43.720 -1.941 RESID 117 (D): H 8.982 8.982 8.060 0.922 RESID 118 (E): N 125.844 125.844 121.955 3.889 RESID 118 (E): HA 3.825 3.825 4.275 -0.450 RESID 118 (E): CA 57.140 57.140 58.860 -1.720 RESID 118 (E): H 9.323 9.323 8.902 0.421 RESID 119 (S): N 115.927 115.927 115.146 0.781 RESID 119 (S): CB 60.690 60.690 63.182 -2.492 RESID 119 (S): H 8.950 8.950 8.952 -0.002 RESID 120 (S): N 119.663 119.663 117.895 1.768 RESID 120 (S): HA 4.149 4.149 4.320 -0.171 RESID 120 (S): CA 58.700 58.700 60.997 -2.297 RESID 120 (S): CB 60.644 60.644 63.402 -2.758 RESID 120 (S): H 7.714 7.714 7.307 0.407 RESID 121 (V): N 120.000 120.000 117.721 2.279 RESID 121 (V): HA 4.155 4.155 3.317 0.838 RESID 121 (V): CA 58.606 58.606 64.563 -5.957 RESID 121 (V): CB 27.800 27.800 30.991 -3.191 RESID 121 (V): H 7.434 7.434 7.021 0.413 RESID 122 (Q): N 117.037 117.037 120.511 -3.474 RESID 122 (Q): HA 3.693 3.693 4.049 -0.356 RESID 122 (Q): CA 55.360 55.360 58.277 -2.917 RESID 122 (Q): CB 25.100 25.100 28.031 -2.931 RESID 122 (Q): H 7.202 7.202 7.519 -0.317 RESID 123 (A): N 120.136 120.136 121.219 -1.083 RESID 123 (A): HA 4.127 4.127 4.152 -0.025 RESID 123 (A): CA 51.920 51.920 54.580 -2.660 RESID 123 (A): CB 15.072 15.072 18.483 -3.411 RESID 123 (A): H 7.235 7.235 7.523 -0.288 RESID 124 (L): N 120.600 120.600 114.870 5.730 RESID 124 (L): HA 2.672 2.672 2.574 0.098 RESID 124 (L): CA 54.105 54.105 56.823 -2.718 RESID 124 (L): CB 37.712 37.712 41.179 -3.467 RESID 124 (L): H 7.532 7.532 7.233 0.299 RESID 125 (I): N 120.369 120.369 116.769 3.600 RESID 125 (I): HA 3.446 3.446 4.008 -0.562 RESID 125 (I): CA 62.644 62.644 62.592 0.053 RESID 125 (I): CB 34.600 34.600 38.254 -3.654 RESID 125 (I): H 8.089 8.089 7.142 0.947 RESID 126 (D): N 118.733 118.733 120.332 -1.599 RESID 126 (D): HA 4.359 4.359 4.627 -0.268 RESID 126 (D): CA 53.444 53.444 55.081 -1.637 RESID 126 (D): CB 37.500 37.500 41.911 -4.411 RESID 126 (D): H 8.172 8.172 7.604 0.568 RESID 127 (A): N 120.815 120.815 122.188 -1.373 RESID 127 (A): HA 4.473 4.473 4.582 -0.109 RESID 127 (A): CA 49.200 49.200 51.755 -2.555 RESID 127 (A): CB 17.602 17.602 18.779 -1.177 RESID 127 (A): H 7.514 7.514 7.703 -0.189 RESID 128 (C): N 116.900 116.900 117.192 -0.292 RESID 128 (C): HA 4.559 4.559 5.152 -0.593 RESID 128 (C): CA 58.550 58.550 56.541 2.009 RESID 128 (C): CB 26.751 26.751 30.638 -3.887 RESID 128 (C): H 7.384 7.384 7.316 0.068 RESID 129 (I): N 121.600 121.600 120.963 0.637 RESID 129 (I): HA 4.309 4.309 4.449 -0.140 RESID 129 (I): CA 57.200 57.200 60.191 -2.991 RESID 129 (I): CB 36.637 36.637 38.946 -2.308 RESID 129 (I): H 9.127 9.127 8.736 0.391 RESID 130 (E): N 127.148 127.148 121.335 5.813 RESID 130 (E): HA 5.464 5.464 4.935 0.529 RESID 130 (E): CA 51.462 51.462 54.762 -3.300 RESID 130 (E): CB 28.314 28.314 33.371 -5.057 RESID 130 (E): H 8.508 8.508 8.534 -0.026 RESID 131 (E): N 127.311 127.311 121.396 5.915 RESID 131 (E): HA 4.571 4.571 4.688 -0.117 RESID 131 (E): CA 52.800 52.800 55.546 -2.746 RESID 131 (E): CB 29.552 29.552 29.789 -0.237 RESID 131 (E): H 9.245 9.245 8.919 0.326 RESID 132 (D): HA 4.324 4.324 4.323 0.001 RESID 132 (D): CA 52.216 52.216 55.549 -3.333 RESID 132 (D): CB 36.975 36.975 40.022 -3.047 RESID 133 (G): N 104.248 104.248 103.732 0.516 RESID 133 (G): CA 42.443 42.443 45.170 -2.727 RESID 133 (G): H 8.909 8.909 8.233 0.676 RESID 134 (K): N 122.392 122.392 118.820 3.572 RESID 134 (K): HA 4.450 4.450 4.689 -0.239 RESID 134 (K): CA 51.844 51.844 55.166 -3.322 RESID 134 (K): H 7.931 7.931 7.523 0.408 RESID 135 (L): N 121.990 121.990 117.492 4.498 RESID 135 (L): HA 5.127 5.127 4.735 0.392 RESID 135 (L): CA 50.294 50.294 53.965 -3.671 RESID 135 (L): CB 40.538 40.538 46.172 -5.634 RESID 135 (L): H 8.178 8.178 8.121 0.057 RESID 136 (Y): N 117.324 117.324 117.871 -0.547 RESID 136 (Y): HA 5.830 5.830 5.500 0.330 RESID 136 (Y): CA 53.600 53.600 56.757 -3.157 RESID 136 (Y): CB 40.320 40.320 43.466 -3.146 RESID 136 (Y): H 9.047 9.047 8.761 0.286 RESID 137 (L): N 122.045 122.045 120.305 1.740 RESID 137 (L): CB 43.737 43.737 46.435 -2.698 RESID 137 (L): H 8.794 8.794 9.122 -0.328 RESID 138 (C): N 121.348 121.348 125.053 -3.705 RESID 138 (C): HA 5.147 5.147 4.341 0.806 RESID 138 (C): CA 56.522 56.522 59.197 -2.675 RESID 138 (C): CB 25.346 25.346 27.688 -2.342 RESID 138 (C): H 8.407 8.407 8.792 -0.385 RESID 139 (V): N 117.725 117.725 121.938 -4.213 RESID 139 (V): HA 4.510 4.510 4.406 0.104 RESID 139 (V): CA 56.660 56.660 61.267 -4.607 RESID 139 (V): H 8.569 8.569 8.403 0.166 RESID 140 (S): N 115.876 115.876 116.994 -1.118 RESID 140 (S): HA 5.462 5.462 3.963 1.499 RESID 140 (S): CA 54.160 54.160 58.894 -4.734 RESID 140 (S): CB 63.074 63.074 62.261 0.813 RESID 140 (S): H 8.381 8.381 7.772 0.609 RESID 141 (S): N 122.830 122.830 116.218 6.612 RESID 141 (S): H 9.421 9.421 8.108 1.313 RESID 142 (P): HA 4.274 4.274 4.559 -0.285 RESID 142 (P): CA 62.400 62.400 63.608 -1.208 RESID 143 (T): N 103.085 103.085 114.604 -11.519 RESID 143 (T): HA 4.402 4.402 4.472 -0.070 RESID 143 (T): CA 58.600 58.600 61.263 -2.663 RESID 143 (T): CB 67.656 67.656 70.936 -3.280 RESID 143 (T): H 7.621 7.621 7.398 0.223 RESID 144 (I): N 125.180 125.180 120.081 5.099 RESID 144 (I): HA 4.304 4.304 3.733 0.571 RESID 144 (I): CA 57.040 57.040 62.221 -5.181 RESID 144 (I): CB 36.000 36.000 37.270 -1.270 RESID 144 (I): H 7.588 7.588 8.212 -0.624 RESID 145 (K): N 125.600 125.600 122.719 2.881 RESID 145 (K): HA 4.526 4.526 4.396 0.130 RESID 145 (K): CA 51.000 51.000 55.607 -4.607 RESID 145 (K): CB 29.939 29.939 34.574 -4.635 RESID 145 (K): H 8.381 8.381 8.166 0.215 RESID 146 (D): N 123.190 123.190 118.949 4.241 RESID 146 (D): HA 3.844 3.844 4.266 -0.422 RESID 146 (D): CA 52.156 52.156 54.973 -2.817 RESID 146 (D): CB 36.184 36.184 39.571 -3.387 RESID 146 (D): H 8.848 8.848 8.636 0.212 RESID 147 (K): N 122.837 122.837 120.554 2.283 RESID 147 (K): H 8.767 8.767 8.190 0.577 RESID 148 (P): CB 28.212 28.212 32.426 -4.214 RESID 149 (V): N 124.051 124.051 123.701 0.350 RESID 149 (V): HA 5.130 5.130 4.668 0.462 RESID 149 (V): CA 56.522 56.522 60.530 -4.008 RESID 149 (V): CB 29.926 29.926 34.169 -4.242 RESID 149 (V): H 9.184 9.184 8.968 0.216 RESID 150 (Q): N 124.542 124.542 128.288 -3.746 RESID 150 (Q): CB 26.000 26.000 31.276 -5.276 RESID 150 (Q): H 8.712 8.712 9.081 -0.369 RESID 151 (I): N 128.463 128.463 122.628 5.835 RESID 151 (I): CB 34.800 34.800 41.760 -6.960 RESID 151 (I): H 8.605 8.605 8.732 -0.127 RESID 152 (R): N 125.470 125.470 124.179 1.291 RESID 152 (R): HA 5.306 5.306 4.870 0.436 RESID 152 (R): CA 49.760 49.760 53.673 -3.913 RESID 152 (R): H 9.426 9.426 9.006 0.420 RESID 153 (P): HA 5.169 5.169 4.531 0.638 RESID 153 (P): CA 58.800 58.800 62.582 -3.782 RESID 153 (P): CB 30.312 30.312 32.622 -2.310 RESID 154 (W): N 124.495 124.495 121.642 2.853 RESID 154 (W): HA 5.136 5.136 4.823 0.313 RESID 154 (W): CA 53.100 53.100 56.751 -3.651 RESID 154 (W): H 10.817 10.817 8.268 2.549 RESID 155 (N): N 128.500 128.500 120.085 8.415 RESID 155 (N): HA 4.526 4.526 4.752 -0.226 RESID 155 (N): CA 49.280 49.280 51.798 -2.518 RESID 155 (N): CB 35.330 35.330 40.131 -4.801 RESID 155 (N): H 8.287 8.287 7.739 0.548 RESID 156 (L): N 124.100 124.100 120.257 3.843 RESID 156 (L): HA 4.241 4.241 4.657 -0.416 RESID 156 (L): CA 53.940 53.940 55.637 -1.697 RESID 156 (L): CB 38.056 38.056 42.009 -3.953 RESID 156 (L): H 8.416 8.416 8.484 -0.068 RESID 157 (S): N 112.800 112.800 114.246 -1.446 RESID 157 (S): HA 4.323 4.323 4.466 -0.143 RESID 157 (S): CA 57.180 57.180 59.883 -2.703 RESID 157 (S): CB 59.800 59.800 63.592 -3.792 RESID 157 (S): H 8.655 8.655 8.235 0.420 RESID 158 (D): N 119.308 119.308 118.865 0.443 RESID 158 (D): HA 4.976 4.976 4.874 0.102 RESID 158 (D): CA 52.200 52.200 54.188 -1.988 RESID 158 (D): CB 37.330 37.330 41.966 -4.636 RESID 158 (D): H 7.825 7.825 7.582 0.243 RESID 159 (S): N 111.663 111.663 112.978 -1.315 RESID 159 (S): HA 4.532 4.532 4.293 0.239 RESID 159 (S): CA 57.400 57.400 60.951 -3.551 RESID 159 (S): CB 61.000 61.000 63.390 -2.390 RESID 159 (S): H 7.715 7.715 9.020 -1.305 RESID 160 (D): N 118.997 118.997 116.564 2.433 RESID 160 (D): HA 5.342 5.342 5.042 0.300 RESID 160 (D): CA 51.400 51.400 53.473 -2.073 RESID 160 (D): CB 43.560 43.560 44.175 -0.615 RESID 160 (D): H 7.428 7.428 7.928 -0.500 RESID 161 (F): N 120.784 120.784 118.550 2.234 RESID 161 (F): CB 38.388 38.388 43.416 -5.028 RESID 161 (F): H 8.805 8.805 8.756 0.049 RESID 162 (V): N 128.592 128.592 123.058 5.534 RESID 162 (V): HA 3.926 3.926 4.220 -0.293 RESID 162 (V): CA 58.800 58.800 60.978 -2.178 RESID 162 (V): CB 28.600 28.600 35.151 -6.551 RESID 162 (V): H 8.126 8.126 7.427 0.699 RESID 163 (M): N 127.730 127.730 126.089 1.641 RESID 163 (M): HA 3.923 3.923 4.557 -0.634 RESID 163 (M): CA 53.600 53.600 55.654 -2.054 RESID 163 (M): CB 31.680 31.680 33.859 -2.179 RESID 163 (M): H 7.323 7.323 8.527 -1.204 RESID 164 (D): N 116.137 116.137 119.493 -3.356 RESID 164 (D): CB 38.550 38.550 42.029 -3.479 RESID 164 (D): H 7.829 7.829 7.852 -0.023 RESID 166 (S): N 115.763 115.763 113.805 1.958 RESID 166 (S): HA 4.296 4.296 4.439 -0.143 RESID 166 (S): CA 56.444 56.444 57.780 -1.336 RESID 166 (S): H 8.412 8.412 8.268 0.144 RESID 167 (Q): N 120.474 120.474 122.110 -1.636 RESID 167 (Q): CB 26.384 26.384 28.534 -2.150 RESID 167 (Q): H 7.057 7.057 7.913 -0.856 RESID 168 (P): HA 4.298 4.298 4.542 -0.244 RESID 168 (P): CA 58.851 58.851 62.713 -3.862 RESID 168 (P): CB 29.022 29.022 32.450 -3.428 RESID 169 (L): N 122.858 122.858 120.993 1.865 RESID 169 (L): HA 3.880 3.880 5.090 -1.210 RESID 169 (L): CA 51.825 51.825 53.688 -1.863 RESID 169 (L): CB 37.644 37.644 45.173 -7.529 RESID 169 (L): H 8.276 8.276 8.345 -0.069 RESID 170 (D): N 125.147 125.147 121.539 3.608 RESID 170 (D): HA 5.034 5.034 5.030 0.004 RESID 170 (D): CA 46.658 46.658 52.209 -5.551 RESID 170 (D): CB 39.500 39.500 43.725 -4.226 RESID 170 (D): H 8.526 8.526 8.662 -0.136 RESID 171 (P): HA 4.185 4.185 4.662 -0.477 RESID 171 (P): CA 61.991 61.991 64.312 -2.321 RESID 172 (R): N 114.400 114.400 116.454 -2.054 RESID 172 (R): HA 4.151 4.151 4.230 -0.079 RESID 172 (R): CA 54.264 54.264 56.201 -1.937 RESID 172 (R): CB 26.100 26.100 29.158 -3.058 RESID 172 (R): H 8.021 8.021 8.181 -0.160 RESID 173 (K): N 116.709 116.709 117.770 -1.061 RESID 173 (K): HA 3.399 3.399 3.897 -0.498 RESID 173 (K): CA 52.241 52.241 53.949 -1.708 RESID 173 (K): CB 30.412 30.412 32.398 -1.986 RESID 173 (K): H 7.503 7.503 7.693 -0.190 RESID 174 (T): N 116.000 116.000 115.287 0.713 RESID 174 (T): HA 5.575 5.575 5.229 0.346 RESID 174 (T): CA 58.370 58.370 62.000 -3.630 RESID 174 (T): CB 66.440 66.440 72.541 -6.101 RESID 174 (T): H 7.021 7.021 7.401 -0.380 RESID 175 (I): N 118.745 118.745 122.104 -3.359 RESID 175 (I): HA 5.235 5.235 4.849 0.386 RESID 175 (I): CA 56.456 56.456 59.405 -2.949 RESID 175 (I): CB 36.360 36.360 41.872 -5.512 RESID 175 (I): H 9.553 9.553 9.128 0.425 RESID 176 (F): N 123.502 123.502 126.266 -2.764 RESID 176 (F): HA 5.018 5.018 5.325 -0.307 RESID 176 (F): CA 53.856 53.856 55.785 -1.929 RESID 176 (F): CB 38.872 38.872 43.796 -4.924 RESID 176 (F): H 9.532 9.532 9.199 0.333 RESID 177 (V): N 126.300 126.300 120.009 6.291 RESID 177 (V): CB 29.400 29.400 33.893 -4.493 RESID 177 (V): H 8.203 8.203 8.201 0.002 RESID 178 (G): N 113.435 113.435 112.736 0.699 RESID 178 (G): CA 41.712 41.712 43.333 -1.621 RESID 178 (G): H 9.187 9.187 8.893 0.294 RESID 179 (G): N 110.967 110.967 108.393 2.574 RESID 179 (G): CA 42.900 42.900 44.872 -1.972 RESID 179 (G): H 8.183 8.183 8.560 -0.377 RESID 180 (V): N 119.877 119.877 120.748 -0.871 RESID 180 (V): HA 3.369 3.369 4.523 -1.154 RESID 180 (V): CA 57.674 57.674 58.271 -0.597 RESID 180 (V): CB 29.469 29.469 32.989 -3.520 RESID 180 (V): H 6.851 6.851 7.948 -1.097 RESID 184 (L): N 120.827 120.827 113.035 7.792 RESID 184 (L): HA 3.971 3.971 3.707 0.264 RESID 184 (L): CA 53.100 53.100 56.531 -3.431 RESID 184 (L): CB 39.912 39.912 40.897 -0.985 RESID 184 (L): H 7.551 7.551 8.301 -0.750 RESID 185 (R): N 123.737 123.737 115.597 8.140 RESID 185 (R): HA 4.535 4.535 3.818 0.717 RESID 185 (R): CA 52.600 52.600 57.666 -5.066 RESID 185 (R): H 8.489 8.489 8.090 0.399 RESID 186 (A): N 125.300 125.300 120.217 5.083 RESID 186 (A): HA 3.637 3.637 4.353 -0.716 RESID 186 (A): CA 53.700 53.700 53.345 0.355 RESID 186 (A): CB 14.628 14.628 19.936 -5.309 RESID 186 (A): H 8.729 8.729 8.067 0.662 RESID 187 (V): N 115.513 115.513 119.678 -4.165 RESID 187 (V): HA 3.045 3.045 2.443 0.602 RESID 187 (V): CA 60.352 60.352 66.611 -6.259 RESID 187 (V): CB 27.370 27.370 31.211 -3.841 RESID 187 (V): H 8.821 8.821 8.053 0.768 RESID 188 (E): N 120.347 120.347 118.299 2.048 RESID 188 (E): HA 3.681 3.681 3.898 -0.217 RESID 188 (E): CA 55.270 55.270 58.928 -3.659 RESID 188 (E): H 6.242 6.242 8.122 -1.880 RESID 189 (L): N 119.337 119.337 120.977 -1.640 RESID 189 (L): HA 3.778 3.778 4.037 -0.259 RESID 189 (L): CA 54.688 54.688 57.729 -3.041 RESID 189 (L): CB 37.744 37.744 41.575 -3.830 RESID 189 (L): H 7.636 7.636 7.579 0.057 RESID 190 (A): N 118.085 118.085 120.746 -2.661 RESID 190 (A): HA 3.663 3.663 4.017 -0.354 RESID 190 (A): CA 52.445 52.445 54.769 -2.324 RESID 190 (A): CB 15.400 15.400 18.576 -3.176 RESID 190 (A): H 8.230 8.230 7.371 0.859 RESID 191 (M): N 115.808 115.808 116.911 -1.103 RESID 191 (M): HA 3.965 3.965 4.313 -0.348 RESID 191 (M): CA 55.656 55.656 57.127 -1.471 RESID 191 (M): CB 28.888 28.888 31.763 -2.875 RESID 191 (M): H 7.938 7.938 7.435 0.503 RESID 192 (I): N 120.537 120.537 121.021 -0.484 RESID 192 (I): HA 3.637 3.637 3.793 -0.156 RESID 192 (I): CA 62.175 62.175 64.139 -1.964 RESID 192 (I): CB 35.991 35.991 37.620 -1.629 RESID 192 (I): H 8.304 8.304 7.628 0.676 RESID 193 (M): N 115.619 115.619 116.843 -1.224 RESID 193 (M): HA 4.426 4.426 4.618 -0.192 RESID 193 (M): CA 54.156 54.156 56.886 -2.730 RESID 193 (M): CB 28.556 28.556 31.698 -3.142 RESID 193 (M): H 7.742 7.742 7.546 0.196 RESID 194 (D): N 122.357 122.357 118.421 3.936 RESID 194 (D): HA 4.329 4.329 4.748 -0.419 RESID 194 (D): CA 55.200 55.200 55.929 -0.729 RESID 194 (D): CB 39.850 39.850 41.983 -2.133 RESID 194 (D): H 8.895 8.895 7.790 1.105 RESID 195 (R): N 118.759 118.759 118.912 -0.153 RESID 195 (R): HA 4.030 4.030 4.308 -0.278 RESID 195 (R): CA 55.629 55.629 57.167 -1.538 RESID 195 (R): CB 26.909 26.909 30.279 -3.370 RESID 195 (R): H 7.901 7.901 7.692 0.209 RESID 196 (L): N 117.379 117.379 118.237 -0.858 RESID 196 (L): HA 3.876 3.876 4.198 -0.322 RESID 196 (L): CA 54.184 54.184 55.269 -1.085 RESID 196 (L): CB 39.517 39.517 43.209 -3.692 RESID 196 (L): H 7.296 7.296 7.558 -0.262 RESID 197 (Y): N 114.500 114.500 117.220 -2.720 RESID 197 (Y): HA 4.883 4.883 4.714 0.169 RESID 197 (Y): CA 54.949 54.949 56.434 -1.485 RESID 197 (Y): CB 39.000 39.000 38.652 0.348 RESID 197 (Y): H 8.043 8.043 7.234 0.809 RESID 198 (G): N 110.963 110.963 108.009 2.954 RESID 198 (G): CA 41.400 41.400 46.200 -4.800 RESID 198 (G): H 8.175 8.175 8.056 0.119 RESID 199 (G): N 99.575 99.575 111.853 -12.278 RESID 199 (G): CA 44.301 44.301 44.866 -0.565 RESID 199 (G): H 7.858 7.858 8.405 -0.547 RESID 200 (V): N 121.490 121.490 119.263 2.227 RESID 200 (V): HA 3.786 3.786 3.891 -0.105 RESID 200 (V): CA 61.540 61.540 63.546 -2.006 RESID 200 (V): H 8.190 8.190 7.869 0.321 RESID 201 (C): N 120.400 120.400 123.337 -2.937 RESID 201 (C): HA 5.031 5.031 4.864 0.167 RESID 201 (C): CA 53.600 53.600 58.240 -4.640 RESID 201 (C): CB 26.706 26.706 30.715 -4.009 RESID 201 (C): H 9.276 9.276 8.507 0.769 RESID 202 (Y): N 127.221 127.221 121.340 5.881 RESID 202 (Y): HA 5.293 5.293 4.863 0.430 RESID 202 (Y): CA 54.200 54.200 57.148 -2.948 RESID 202 (Y): CB 39.700 39.700 41.928 -2.228 RESID 202 (Y): H 7.854 7.854 7.916 -0.062 RESID 203 (A): N 128.063 128.063 123.871 4.192 RESID 203 (A): CB 20.893 20.893 22.647 -1.754 RESID 203 (A): H 8.249 8.249 8.154 0.095 RESID 204 (G): N 106.826 106.826 105.844 0.982 RESID 204 (G): CA 41.300 41.300 45.880 -4.580 RESID 204 (G): H 8.896 8.896 8.172 0.724 RESID 205 (I): N 121.973 121.973 118.755 3.218 RESID 205 (I): HA 3.636 3.636 4.263 -0.627 RESID 205 (I): CA 53.824 53.824 59.525 -5.700 RESID 205 (I): CB 36.219 36.219 40.657 -4.438 RESID 205 (I): H 8.983 8.983 8.580 0.403 RESID 206 (D): N 129.096 129.096 125.451 3.645 RESID 206 (D): CB 37.356 37.356 41.671 -4.315 RESID 206 (D): H 8.867 8.867 8.446 0.421 RESID 207 (T): N 112.733 112.733 115.220 -2.487 RESID 207 (T): CB 69.138 69.138 71.988 -2.850 RESID 207 (T): H 8.198 8.198 7.939 0.259 RESID 208 (D): N 122.752 122.752 120.353 2.399 RESID 208 (D): CB 38.600 38.600 43.945 -5.345 RESID 208 (D): H 8.705 8.705 8.120 0.585 RESID 209 (P): HA 4.385 4.385 4.327 0.058 RESID 209 (P): CA 61.536 61.536 63.783 -2.247 RESID 210 (E): N 117.877 117.877 119.505 -1.628 RESID 210 (E): HA 4.312 4.312 4.179 0.133 RESID 210 (E): CA 55.400 55.400 58.565 -3.165 RESID 210 (E): CB 27.400 27.400 30.230 -2.830 RESID 210 (E): H 7.912 7.912 8.476 -0.564 RESID 211 (L): N 118.725 118.725 116.301 2.424 RESID 211 (L): HA 4.475 4.475 4.631 -0.156 RESID 211 (L): CA 51.300 51.300 54.783 -3.483 RESID 211 (L): H 9.869 9.869 7.706 2.163 RESID 212 (K): N 120.489 120.489 117.309 3.180 RESID 212 (K): HA 4.166 4.166 3.903 0.263 RESID 212 (K): CA 53.370 53.370 57.500 -4.130 RESID 212 (K): H 8.177 8.177 7.991 0.186 RESID 213 (Y): N 119.084 119.084 115.959 3.125 RESID 213 (Y): H 7.624 7.624 7.495 0.129 RESID 214 (P): HA 4.526 4.526 4.451 0.075 RESID 214 (P): CA 60.514 60.514 62.571 -2.057 RESID 215 (K): N 119.227 119.227 121.293 -2.066 RESID 215 (K): HA 4.380 4.380 4.562 -0.182 RESID 215 (K): CA 52.600 52.600 54.766 -2.166 RESID 215 (K): CB 30.856 30.856 34.230 -3.374 RESID 215 (K): H 8.486 8.486 8.412 0.074 RESID 216 (G): N 108.763 108.763 106.778 1.985 RESID 216 (G): CA 42.800 42.800 45.646 -2.846 RESID 216 (G): H 8.239 8.239 7.214 1.025 RESID 217 (A): N 121.000 121.000 122.720 -1.720 RESID 217 (A): HA 4.959 4.959 4.357 0.602 RESID 217 (A): CA 47.923 47.923 51.495 -3.572 RESID 217 (A): CB 20.406 20.406 20.425 -0.019 RESID 217 (A): H 7.579 7.579 8.464 -0.885 RESID 218 (G): N 106.354 106.354 105.149 1.205 RESID 218 (G): CA 42.433 42.433 44.596 -2.163 RESID 218 (G): H 8.564 8.564 7.744 0.820 RESID 219 (R): N 118.822 118.822 118.270 0.552 RESID 219 (R): HA 5.571 5.571 5.212 0.359 RESID 219 (R): CA 51.556 51.556 54.146 -2.590 RESID 219 (R): CB 32.156 32.156 33.528 -1.371 RESID 219 (R): H 9.130 9.130 8.721 0.409 RESID 220 (V): N 118.600 118.600 119.062 -0.462 RESID 220 (V): CB 31.980 31.980 36.865 -4.886 RESID 220 (V): H 8.255 8.255 8.461 -0.206 RESID 221 (A): N 129.942 129.942 125.272 4.670 RESID 221 (A): HA 5.255 5.255 5.348 -0.093 RESID 221 (A): CA 47.541 47.541 50.452 -2.911 RESID 221 (A): CB 19.670 19.670 22.330 -2.660 RESID 221 (A): H 9.174 9.174 8.728 0.446 RESID 222 (F): N 120.412 120.412 119.670 0.742 RESID 222 (F): HA 5.576 5.576 4.946 0.630 RESID 222 (F): CA 53.756 53.756 57.097 -3.341 RESID 222 (F): CB 40.012 40.012 41.466 -1.454 RESID 222 (F): H 8.593 8.593 8.663 -0.070 RESID 223 (S): N 113.626 113.626 112.375 1.251 RESID 223 (S): HA 4.571 4.571 4.011 0.560 RESID 223 (S): CA 54.656 54.656 60.045 -5.389 RESID 223 (S): CB 61.500 61.500 62.182 -0.682 RESID 223 (S): H 10.174 10.174 8.278 1.896 RESID 224 (N): N 116.627 116.627 117.690 -1.063 RESID 224 (N): HA 5.065 5.065 5.037 0.028 RESID 224 (N): CA 49.080 49.080 51.973 -2.893 RESID 224 (N): CB 39.400 39.400 40.328 -0.928 RESID 224 (N): H 7.408 7.408 8.061 -0.653 RESID 226 (Q): N 119.285 119.285 119.621 -0.336 RESID 226 (Q): HA 3.963 3.963 4.314 -0.351 RESID 226 (Q): CA 56.956 56.956 58.590 -1.634 RESID 226 (Q): CB 24.619 24.619 28.043 -3.424 RESID 226 (Q): H 8.333 8.333 8.521 -0.188 RESID 227 (S): N 119.603 119.603 113.699 5.904 RESID 227 (S): HA 3.980 3.980 4.200 -0.220 RESID 227 (S): CA 59.900 59.900 60.638 -0.738 RESID 227 (S): H 8.552 8.552 8.332 0.220 RESID 228 (Y): N 119.238 119.238 124.072 -4.834 RESID 228 (Y): HA 3.092 3.092 3.980 -0.888 RESID 228 (Y): CA 57.647 57.647 60.903 -3.256 RESID 228 (Y): CB 35.000 35.000 38.744 -3.744 RESID 228 (Y): H 6.406 6.406 7.473 -1.067 RESID 229 (I): N 117.976 117.976 113.956 4.020 RESID 229 (I): HA 3.305 3.305 3.364 -0.059 RESID 229 (I): CA 59.555 59.555 62.883 -3.328 RESID 229 (I): CB 33.770 33.770 37.650 -3.880 RESID 229 (I): H 8.335 8.335 7.300 1.035 RESID 230 (A): N 125.103 125.103 120.826 4.277 RESID 230 (A): HA 3.843 3.843 4.130 -0.287 RESID 230 (A): CA 51.974 51.974 53.917 -1.943 RESID 230 (A): CB 14.870 14.870 18.379 -3.509 RESID 230 (A): H 7.846 7.846 7.304 0.542 RESID 231 (A): N 121.300 121.300 120.505 0.795 RESID 231 (A): HA 2.892 2.892 3.084 -0.192 RESID 231 (A): CA 51.377 51.377 53.561 -2.184 RESID 231 (A): CB 15.256 15.256 18.804 -3.548 RESID 231 (A): H 7.089 7.089 7.067 0.022 RESID 232 (I): N 110.635 110.635 110.973 -0.338 RESID 232 (I): HA 3.606 3.606 4.263 -0.657 RESID 232 (I): CA 59.771 59.771 59.846 -0.075 RESID 232 (I): CB 34.000 34.000 37.291 -3.291 RESID 232 (I): H 7.622 7.622 7.063 0.559 RESID 233 (S): N 116.296 116.296 116.756 -0.460 RESID 233 (S): HA 4.114 4.114 4.280 -0.166 RESID 233 (S): CA 57.670 57.670 59.694 -2.024 RESID 233 (S): CB 59.844 59.844 63.949 -4.105 RESID 233 (S): H 7.870 7.870 7.592 0.278 RESID 234 (A): N 124.630 124.630 121.917 2.713 RESID 234 (A): HA 4.325 4.325 4.527 -0.202 RESID 234 (A): CA 50.156 50.156 51.525 -1.369 RESID 234 (A): CB 15.990 15.990 20.651 -4.661 RESID 234 (A): H 7.149 7.149 7.037 0.112 RESID 235 (R): N 114.759 114.759 120.187 -5.428 RESID 235 (R): HA 3.765 3.765 3.948 -0.183 RESID 235 (R): CA 57.750 57.750 58.073 -0.323 RESID 235 (R): CB 26.700 26.700 30.711 -4.011 RESID 235 (R): H 7.422 7.422 8.509 -1.087 RESID 236 (F): N 117.014 117.014 114.587 2.427 RESID 236 (F): HA 5.663 5.663 5.220 0.443 RESID 236 (F): CA 52.925 52.925 56.873 -3.948 RESID 236 (F): CB 38.604 38.604 41.734 -3.130 RESID 236 (F): H 8.421 8.421 7.542 0.879 RESID 237 (V): N 120.780 120.780 118.978 1.802 RESID 237 (V): HA 4.319 4.319 4.564 -0.245 RESID 237 (V): CA 57.200 57.200 59.762 -2.562 RESID 237 (V): CB 32.790 32.790 33.344 -0.554 RESID 237 (V): H 8.742 8.742 8.100 0.642 RESID 238 (Q): N 126.744 126.744 118.378 8.366 RESID 238 (Q): HA 4.413 4.413 4.605 -0.192 RESID 238 (Q): CA 51.800 51.800 54.689 -2.889 RESID 238 (Q): CB 24.970 24.970 30.187 -5.217 RESID 238 (Q): H 8.605 8.605 8.545 0.060 RESID 239 (L): N 128.655 128.655 125.464 3.191 RESID 239 (L): HA 4.278 4.278 4.579 -0.301 RESID 239 (L): CA 51.400 51.400 54.680 -3.280 RESID 239 (L): CB 38.950 38.950 41.881 -2.931 RESID 239 (L): H 9.109 9.109 8.285 0.824 RESID 240 (Q): N 123.073 123.073 120.717 2.356 RESID 240 (Q): HA 5.158 5.158 4.320 0.838 RESID 240 (Q): CA 51.336 51.336 56.268 -4.932 RESID 240 (Q): CB 27.440 27.440 29.614 -2.174 RESID 240 (Q): H 7.914 7.914 8.477 -0.563 RESID 241 (H): N 124.563 124.563 118.084 6.479 RESID 241 (H): HA 4.474 4.474 4.322 0.152 RESID 241 (H): CA 53.544 53.544 55.973 -2.429 RESID 241 (H): CB 29.380 29.380 28.050 1.329 RESID 241 (H): H 8.410 8.410 8.968 -0.558 RESID 243 (E): HA 4.184 4.184 4.363 -0.179 RESID 243 (E): CA 53.556 53.556 56.480 -2.924 RESID 244 (I): N 122.000 122.000 121.330 0.670 RESID 244 (I): CB 34.812 34.812 38.623 -3.811 RESID 244 (I): H 8.175 8.175 7.339 0.836 RESID 245 (D): N 128.457 128.457 121.707 6.750 RESID 245 (D): HA 5.239 5.239 4.702 0.537 RESID 245 (D): CA 50.399 50.399 53.270 -2.871 RESID 245 (D): CB 38.200 38.200 41.000 -2.800 RESID 245 (D): H 8.367 8.367 8.575 -0.208 RESID 246 (K): N 124.528 124.528 119.914 4.614 RESID 246 (K): HA 4.604 4.604 4.480 0.124 RESID 246 (K): CA 51.500 51.500 56.104 -4.604 RESID 246 (K): CB 33.700 33.700 33.811 -0.111 RESID 246 (K): H 8.604 8.604 8.160 0.444 RESID 247 (R): N 127.781 127.781 118.291 9.490 RESID 247 (R): HA 4.817 4.817 4.678 0.139 RESID 247 (R): CA 53.000 53.000 55.158 -2.158 RESID 247 (R): CB 28.125 28.125 32.724 -4.599 RESID 247 (R): H 8.563 8.563 8.344 0.219 RESID 248 (V): N 121.150 121.150 119.171 1.979 RESID 248 (V): HA 4.909 4.909 4.474 0.435 RESID 248 (V): CA 56.105 56.105 59.748 -3.643 RESID 248 (V): CB 30.376 30.376 35.779 -5.403 RESID 248 (V): H 9.122 9.122 8.384 0.738 RESID 249 (E): N 121.810 121.810 124.779 -2.969 RESID 249 (E): HA 5.024 5.024 4.355 0.669 RESID 249 (E): CA 51.188 51.188 55.047 -3.859 RESID 249 (E): CB 29.344 29.344 31.113 -1.769 RESID 249 (E): H 8.178 8.178 8.168 0.010 RESID 250 (V): N 124.485 124.485 122.716 1.769 RESID 250 (V): HA 5.101 5.101 5.234 -0.133 RESID 250 (V): CA 57.286 57.286 59.587 -2.301 RESID 250 (V): CB 30.926 30.926 33.936 -3.010 RESID 250 (V): H 9.034 9.034 8.536 0.498 RESID 251 (K): N 123.500 123.500 119.013 4.487 RESID 251 (K): HA 4.954 4.954 4.847 0.107 RESID 251 (K): CA 50.134 50.134 53.244 -3.110 RESID 251 (K): CB 31.500 31.500 32.428 -0.928 RESID 251 (K): H 8.909 8.909 9.074 -0.165 RESID 252 (P): HA 4.559 4.559 4.537 0.022 RESID 252 (P): CA 61.000 61.000 63.437 -2.437 RESID 252 (P): CB 29.156 29.156 32.023 -2.867 RESID 253 (Y): N 124.363 124.363 125.409 -1.046 RESID 253 (Y): HA 4.433 4.433 4.479 -0.046 RESID 253 (Y): CA 56.244 56.244 59.284 -3.040 RESID 253 (Y): CB 37.156 37.156 40.151 -2.994 RESID 253 (Y): H 8.558 8.558 8.348 0.210 RESID 254 (V): HA 3.956 3.956 4.080 -0.124 RESID 254 (V): CA 58.105 58.105 61.301 -3.196 RESID 254 (V): CB 29.956 29.956 34.529 -4.573 N HA C CA CB H RESID 58 (E): 1.777 ----- ----- ----- ----- 0.409 RESID 59 (R): 3.246 ----- ----- ----- ----- -0.135 RESID 60 (V): 4.904 -0.125 ----- -2.800 -3.373 0.754 RESID 61 (E): -0.241 -0.213 ----- -1.083 -4.914 0.024 RESID 62 (R): ----- ----- ----- ----- -0.506 ----- RESID 63 (Y): -0.051 0.870 ----- -3.673 -1.777 0.649 RESID 64 (S): -4.201 ----- ----- ----- ----- 0.123 RESID 65 (R): 2.938 -0.188 ----- 0.102 -1.902 0.261 RESID 66 (K): 2.729 -0.264 ----- -2.803 ----- 1.002 RESID 67 (V): 11.063 -0.500 ----- -2.516 -2.972 1.043 RESID 68 (F): 4.216 ----- ----- ----- -5.687 -1.709 RESID 69 (V): 5.607 0.389 ----- -2.884 -4.509 -0.721 RESID 70 (G): -2.589 ----- ----- ----- ----- 0.823 RESID 71 (G): 4.519 ----- ----- -3.177 ----- -0.871 RESID 72 (L): ----- -0.949 ----- -0.716 ----- ----- RESID 74 (P): ----- -0.390 ----- -3.359 ----- ----- RESID 75 (D): -3.972 -0.715 ----- -4.492 -5.530 -0.137 RESID 76 (I): 3.336 ----- ----- ----- -2.676 -0.359 RESID 77 (D): 7.112 0.244 ----- -4.069 -2.938 0.170 RESID 78 (E): -1.720 -0.071 ----- -2.194 0.141 0.221 RESID 79 (D): 3.605 0.059 ----- -2.408 -4.309 0.060 RESID 80 (E): 3.469 -0.003 ----- -2.793 -2.936 0.755 RESID 81 (I): 2.117 -0.366 ----- -1.372 -3.039 1.249 RESID 82 (T): 0.932 -0.414 ----- -0.902 -3.307 0.363 RESID 83 (A): 0.387 -0.450 ----- -1.400 -4.047 0.946 RESID 84 (S): -0.527 0.102 ----- -2.112 -3.422 0.390 RESID 85 (F): -1.245 0.016 ----- -1.647 -1.503 -0.082 RESID 86 (R): 0.171 ----- ----- ----- -3.752 -0.353 RESID 87 (R): 1.024 -0.068 ----- -3.655 -3.726 -0.093 RESID 88 (F): -0.845 -0.250 ----- -1.878 -3.265 0.143 RESID 89 (G): 3.593 ----- ----- -2.640 ----- 0.323 RESID 90 (P): ----- -0.283 ----- -2.660 -3.377 ----- RESID 91 (L): 5.533 0.485 ----- -1.370 -4.518 0.317 RESID 92 (I): 3.450 -0.192 ----- -2.396 -2.191 -0.312 RESID 93 (V): 3.357 ----- ----- ----- -5.372 0.275 RESID 94 (D): 1.288 ----- ----- ----- -1.515 0.454 RESID 95 (W): -0.579 ----- ----- ----- ----- 0.120 RESID 98 (K): 1.375 -0.210 ----- 0.087 ----- 0.229 RESID 99 (A): ----- -0.479 ----- -0.595 -5.444 ----- RESID 100 (E): -2.328 -0.161 ----- -2.554 ----- -0.577 RESID 104 (Y): 0.996 ----- ----- ----- ----- 0.525 RESID 105 (F): -0.448 0.362 ----- -4.518 -3.639 0.053 RESID 108 (K): 0.968 ----- ----- ----- ----- 0.414 RESID 110 (Y): -4.984 0.783 ----- -4.809 ----- 0.256 RESID 111 (A): -3.301 -0.004 ----- -3.413 -3.644 -0.380 RESID 112 (F): -0.429 0.178 ----- -4.515 -3.592 0.709 RESID 113 (L): -1.750 -0.432 ----- -5.315 -5.167 0.803 RESID 114 (L): 3.191 ----- ----- ----- -6.969 0.174 RESID 115 (F): 4.301 0.284 ----- -0.541 -6.558 0.032 RESID 116 (Q): 3.397 -0.438 ----- -1.106 -3.329 -0.913 RESID 117 (D): -0.464 0.139 ----- -3.650 -1.941 0.922 RESID 118 (E): 3.889 -0.450 ----- -1.720 ----- 0.421 RESID 119 (S): 0.781 ----- ----- ----- -2.492 -0.002 RESID 120 (S): 1.768 -0.171 ----- -2.297 -2.758 0.407 RESID 121 (V): 2.279 0.838 ----- -5.957 -3.191 0.413 RESID 122 (Q): -3.474 -0.356 ----- -2.917 -2.931 -0.317 RESID 123 (A): -1.083 -0.025 ----- -2.660 -3.411 -0.288 RESID 124 (L): 5.730 0.098 ----- -2.718 -3.467 0.299 RESID 125 (I): 3.600 -0.562 ----- 0.053 -3.654 0.947 RESID 126 (D): -1.599 -0.268 ----- -1.637 -4.411 0.568 RESID 127 (A): -1.373 -0.109 ----- -2.555 -1.177 -0.189 RESID 128 (C): -0.292 -0.593 ----- 2.009 -3.887 0.068 RESID 129 (I): 0.637 -0.140 ----- -2.991 -2.308 0.391 RESID 130 (E): 5.813 0.529 ----- -3.300 -5.057 -0.026 RESID 131 (E): 5.915 -0.117 ----- -2.746 -0.237 0.326 RESID 132 (D): ----- 0.001 ----- -3.333 -3.047 ----- RESID 133 (G): 0.516 ----- ----- -2.727 ----- 0.676 RESID 134 (K): 3.572 -0.239 ----- -3.322 ----- 0.408 RESID 135 (L): 4.498 0.392 ----- -3.671 -5.634 0.057 RESID 136 (Y): -0.547 0.330 ----- -3.157 -3.146 0.286 RESID 137 (L): 1.740 ----- ----- ----- -2.698 -0.328 RESID 138 (C): -3.705 0.806 ----- -2.675 -2.342 -0.385 RESID 139 (V): -4.213 0.104 ----- -4.607 ----- 0.166 RESID 140 (S): -1.118 1.499 ----- -4.734 0.813 0.609 RESID 141 (S): 6.612 ----- ----- ----- ----- 1.313 RESID 142 (P): ----- -0.285 ----- -1.208 ----- ----- RESID 143 (T): -11.519 -0.070 ----- -2.663 -3.280 0.223 RESID 144 (I): 5.099 0.571 ----- -5.181 -1.270 -0.624 RESID 145 (K): 2.881 0.130 ----- -4.607 -4.635 0.215 RESID 146 (D): 4.241 -0.422 ----- -2.817 -3.387 0.212 RESID 147 (K): 2.283 ----- ----- ----- ----- 0.577 RESID 148 (P): ----- ----- ----- ----- -4.214 ----- RESID 149 (V): 0.350 0.462 ----- -4.008 -4.242 0.216 RESID 150 (Q): -3.746 ----- ----- ----- -5.276 -0.369 RESID 151 (I): 5.835 ----- ----- ----- -6.960 -0.127 RESID 152 (R): 1.291 0.436 ----- -3.913 ----- 0.420 RESID 153 (P): ----- 0.638 ----- -3.782 -2.310 ----- RESID 154 (W): 2.853 0.313 ----- -3.651 ----- 2.549 RESID 155 (N): 8.415 -0.226 ----- -2.518 -4.801 0.548 RESID 156 (L): 3.843 -0.416 ----- -1.697 -3.953 -0.068 RESID 157 (S): -1.446 -0.143 ----- -2.703 -3.792 0.420 RESID 158 (D): 0.443 0.102 ----- -1.988 -4.636 0.243 RESID 159 (S): -1.315 0.239 ----- -3.551 -2.390 -1.305 RESID 160 (D): 2.433 0.300 ----- -2.073 -0.615 -0.500 RESID 161 (F): 2.234 ----- ----- ----- -5.028 0.049 RESID 162 (V): 5.534 -0.293 ----- -2.178 -6.551 0.699 RESID 163 (M): 1.641 -0.634 ----- -2.054 -2.179 -1.204 RESID 164 (D): -3.356 ----- ----- ----- -3.479 -0.023 RESID 166 (S): 1.958 -0.143 ----- -1.336 ----- 0.144 RESID 167 (Q): -1.636 ----- ----- ----- -2.150 -0.856 RESID 168 (P): ----- -0.244 ----- -3.862 -3.428 ----- RESID 169 (L): 1.865 -1.210 ----- -1.863 -7.529 -0.069 RESID 170 (D): 3.608 0.004 ----- -5.551 -4.226 -0.136 RESID 171 (P): ----- -0.477 ----- -2.321 ----- ----- RESID 172 (R): -2.054 -0.079 ----- -1.937 -3.058 -0.160 RESID 173 (K): -1.061 -0.498 ----- -1.708 -1.986 -0.190 RESID 174 (T): 0.713 0.346 ----- -3.630 -6.101 -0.380 RESID 175 (I): -3.359 0.386 ----- -2.949 -5.512 0.425 RESID 176 (F): -2.764 -0.307 ----- -1.929 -4.924 0.333 RESID 177 (V): 6.291 ----- ----- ----- -4.493 0.002 RESID 178 (G): 0.699 ----- ----- -1.621 ----- 0.294 RESID 179 (G): 2.574 ----- ----- -1.972 ----- -0.377 RESID 180 (V): -0.871 -1.154 ----- -0.597 -3.520 -1.097 RESID 184 (L): 7.792 0.264 ----- -3.431 -0.985 -0.750 RESID 185 (R): 8.140 0.717 ----- -5.066 ----- 0.399 RESID 186 (A): 5.083 -0.716 ----- 0.355 -5.309 0.662 RESID 187 (V): -4.165 0.602 ----- -6.259 -3.841 0.768 RESID 188 (E): 2.048 -0.217 ----- -3.659 ----- -1.880 RESID 189 (L): -1.640 -0.259 ----- -3.041 -3.830 0.057 RESID 190 (A): -2.661 -0.354 ----- -2.324 -3.176 0.859 RESID 191 (M): -1.103 -0.348 ----- -1.471 -2.875 0.503 RESID 192 (I): -0.484 -0.156 ----- -1.964 -1.629 0.676 RESID 193 (M): -1.224 -0.192 ----- -2.730 -3.142 0.196 RESID 194 (D): 3.936 -0.419 ----- -0.729 -2.133 1.105 RESID 195 (R): -0.153 -0.278 ----- -1.538 -3.370 0.209 RESID 196 (L): -0.858 -0.322 ----- -1.085 -3.692 -0.262 RESID 197 (Y): -2.720 0.169 ----- -1.485 0.348 0.809 RESID 198 (G): 2.954 ----- ----- -4.800 ----- 0.119 RESID 199 (G): -12.278 ----- ----- -0.565 ----- -0.547 RESID 200 (V): 2.227 -0.105 ----- -2.006 ----- 0.321 RESID 201 (C): -2.937 0.167 ----- -4.640 -4.009 0.769 RESID 202 (Y): 5.881 0.430 ----- -2.948 -2.228 -0.062 RESID 203 (A): 4.192 ----- ----- ----- -1.754 0.095 RESID 204 (G): 0.982 ----- ----- -4.580 ----- 0.724 RESID 205 (I): 3.218 -0.627 ----- -5.700 -4.438 0.403 RESID 206 (D): 3.645 ----- ----- ----- -4.315 0.421 RESID 207 (T): -2.487 ----- ----- ----- -2.850 0.259 RESID 208 (D): 2.399 ----- ----- ----- -5.345 0.585 RESID 209 (P): ----- 0.058 ----- -2.247 ----- ----- RESID 210 (E): -1.628 0.133 ----- -3.165 -2.830 -0.564 RESID 211 (L): 2.424 -0.156 ----- -3.483 ----- 2.163 RESID 212 (K): 3.180 0.263 ----- -4.130 ----- 0.186 RESID 213 (Y): 3.125 ----- ----- ----- ----- 0.129 RESID 214 (P): ----- 0.075 ----- -2.057 ----- ----- RESID 215 (K): -2.066 -0.182 ----- -2.166 -3.374 0.074 RESID 216 (G): 1.985 ----- ----- -2.846 ----- 1.025 RESID 217 (A): -1.720 0.602 ----- -3.572 -0.019 -0.885 RESID 218 (G): 1.205 ----- ----- -2.163 ----- 0.820 RESID 219 (R): 0.552 0.359 ----- -2.590 -1.371 0.409 RESID 220 (V): -0.462 ----- ----- ----- -4.886 -0.206 RESID 221 (A): 4.670 -0.093 ----- -2.911 -2.660 0.446 RESID 222 (F): 0.742 0.630 ----- -3.341 -1.454 -0.070 RESID 223 (S): 1.251 0.560 ----- -5.389 -0.682 1.896 RESID 224 (N): -1.063 0.028 ----- -2.893 -0.928 -0.653 RESID 226 (Q): -0.336 -0.351 ----- -1.634 -3.424 -0.188 RESID 227 (S): 5.904 -0.220 ----- -0.738 ----- 0.220 RESID 228 (Y): -4.834 -0.888 ----- -3.256 -3.744 -1.067 RESID 229 (I): 4.020 -0.059 ----- -3.328 -3.880 1.035 RESID 230 (A): 4.277 -0.287 ----- -1.943 -3.509 0.542 RESID 231 (A): 0.795 -0.192 ----- -2.184 -3.548 0.022 RESID 232 (I): -0.338 -0.657 ----- -0.075 -3.291 0.559 RESID 233 (S): -0.460 -0.166 ----- -2.024 -4.105 0.278 RESID 234 (A): 2.713 -0.202 ----- -1.369 -4.661 0.112 RESID 235 (R): -5.428 -0.183 ----- -0.323 -4.011 -1.087 RESID 236 (F): 2.427 0.443 ----- -3.948 -3.130 0.879 RESID 237 (V): 1.802 -0.245 ----- -2.562 -0.554 0.642 RESID 238 (Q): 8.366 -0.192 ----- -2.889 -5.217 0.060 RESID 239 (L): 3.191 -0.301 ----- -3.280 -2.931 0.824 RESID 240 (Q): 2.356 0.838 ----- -4.932 -2.174 -0.563 RESID 241 (H): 6.479 0.152 ----- -2.429 1.329 -0.558 RESID 243 (E): ----- -0.179 ----- -2.924 ----- ----- RESID 244 (I): 0.670 ----- ----- ----- -3.811 0.836 RESID 245 (D): 6.750 0.537 ----- -2.871 -2.800 -0.208 RESID 246 (K): 4.614 0.124 ----- -4.604 -0.111 0.444 RESID 247 (R): 9.490 0.139 ----- -2.158 -4.599 0.219 RESID 248 (V): 1.979 0.435 ----- -3.643 -5.403 0.738 RESID 249 (E): -2.969 0.669 ----- -3.859 -1.769 0.010 RESID 250 (V): 1.769 -0.133 ----- -2.301 -3.010 0.498 RESID 251 (K): 4.487 0.107 ----- -3.110 -0.928 -0.165 RESID 252 (P): ----- 0.022 ----- -2.437 -2.867 ----- RESID 253 (Y): -1.046 -0.046 ----- -3.040 -2.994 0.210 RESID 254 (V): ----- -0.124 ----- -3.196 -4.573 ----- DATA CS_STAT_INFO N RMS: 3.724 ppm Count: 166 Average Difference: -1.310 +/- 3.496 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 160 Average Difference: 0.023 +/- 0.411 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: 3.027 ppm Count: 150 Average Difference: 2.700 +/- 1.373 ppm DATA CS_STAT_INFO CB RMS: 3.678 ppm Count: 140 Average Difference: 3.306 +/- 1.617 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 166 Average Difference: -0.179 +/- 0.618 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.468 35.468 40.423 -4.955 RESID 58 (E): N 120.363 120.363 119.810 0.553 RESID 58 (E): H 8.395 8.395 8.299 0.096 RESID 59 (R): N 122.663 122.663 121.556 1.107 RESID 59 (R): H 8.325 8.325 8.685 -0.360 RESID 60 (V): N 123.499 123.499 121.613 1.886 RESID 60 (V): HA 4.104 4.104 4.362 -0.259 RESID 60 (V): CA 58.633 58.633 60.343 -1.710 RESID 60 (V): CB 29.469 29.469 34.588 -5.119 RESID 60 (V): H 8.178 8.178 7.851 0.327 RESID 61 (E): N 125.053 125.053 125.230 -0.177 RESID 61 (E): HA 4.227 4.227 4.329 -0.102 RESID 61 (E): CA 53.560 53.560 55.539 -1.979 RESID 61 (E): CB 27.328 27.328 30.577 -3.249 RESID 61 (E): H 8.409 8.409 8.867 -0.458 RESID 62 (R): CB 30.083 30.083 28.653 1.430 RESID 63 (Y): N 119.617 119.617 116.047 3.570 RESID 63 (Y): HA 5.614 5.614 4.773 0.841 RESID 63 (Y): CA 53.400 53.400 54.660 -1.260 RESID 63 (Y): CB 39.590 39.590 39.326 0.264 RESID 63 (Y): H 8.834 8.834 7.605 1.229 RESID 64 (S): N 111.147 111.147 111.970 -0.823 RESID 64 (S): H 8.671 8.671 8.221 0.450 RESID 65 (R): N 126.377 126.377 120.878 5.499 RESID 65 (R): HA 4.164 4.164 4.261 -0.097 RESID 65 (R): CA 56.006 56.006 55.734 0.272 RESID 65 (R): CB 27.010 27.010 29.845 -2.835 RESID 65 (R): H 8.962 8.962 7.988 0.974 RESID 66 (K): N 120.363 120.363 117.972 2.391 RESID 66 (K): HA 5.252 5.252 4.292 0.960 RESID 66 (K): CA 51.494 51.494 57.104 -5.610 RESID 66 (K): H 8.277 8.277 8.657 -0.380 RESID 67 (V): N 127.169 127.169 119.273 7.896 RESID 67 (V): HA 4.381 4.381 4.564 -0.183 RESID 67 (V): CA 57.844 57.844 60.562 -2.718 RESID 67 (V): CB 32.834 32.834 35.876 -3.042 RESID 67 (V): H 9.393 9.393 8.067 1.326 RESID 68 (F): N 127.439 127.439 129.085 -1.646 RESID 68 (F): CB 37.094 37.094 41.149 -4.055 RESID 68 (F): H 7.479 7.479 8.430 -0.951 RESID 69 (V): N 126.365 126.365 126.787 -0.422 RESID 69 (V): HA 5.053 5.053 4.557 0.496 RESID 69 (V): CA 56.056 56.056 58.828 -2.772 RESID 69 (V): CB 30.388 30.388 34.557 -4.169 RESID 69 (V): H 7.950 7.950 8.756 -0.806 RESID 70 (G): N 109.507 109.507 115.150 -5.643 RESID 70 (G): H 8.748 8.748 7.925 0.823 RESID 71 (G): N 110.130 110.130 113.407 -3.277 RESID 71 (G): CA 42.756 42.756 44.832 -2.076 RESID 71 (G): H 7.877 7.877 8.487 -0.610 RESID 72 (L): HA 3.982 3.982 4.753 -0.771 RESID 72 (L): CA 50.088 50.088 51.990 -1.902 RESID 74 (P): HA 4.334 4.334 4.769 -0.435 RESID 74 (P): CA 60.614 60.614 62.709 -2.095 RESID 75 (D): N 114.536 114.536 117.386 -2.850 RESID 75 (D): HA 3.994 3.994 3.823 0.171 RESID 75 (D): CA 48.860 48.860 56.388 -7.528 RESID 75 (D): CB 35.751 35.751 40.122 -4.371 RESID 75 (D): H 8.300 8.300 8.154 0.146 RESID 76 (I): N 118.839 118.839 117.090 1.749 RESID 76 (I): CB 38.025 38.025 38.402 -0.377 RESID 76 (I): H 6.946 6.946 7.975 -1.029 RESID 77 (D): N 124.806 124.806 122.242 2.564 RESID 77 (D): HA 4.970 4.970 4.810 0.160 RESID 77 (D): CA 48.440 48.440 53.889 -5.449 RESID 77 (D): CB 39.635 39.635 41.766 -2.131 RESID 77 (D): H 8.119 8.119 8.949 -0.830 RESID 78 (E): N 117.942 117.942 120.935 -2.993 RESID 78 (E): HA 3.865 3.865 4.035 -0.170 RESID 78 (E): CA 57.450 57.450 59.856 -2.406 RESID 78 (E): CB 29.787 29.787 29.929 -0.142 RESID 78 (E): H 8.607 8.607 9.164 -0.557 RESID 79 (D): N 122.190 122.190 117.192 4.998 RESID 79 (D): HA 4.441 4.441 4.442 -0.001 RESID 79 (D): CA 54.640 54.640 56.784 -2.144 RESID 79 (D): CB 36.730 36.730 40.244 -3.514 RESID 79 (D): H 8.580 8.580 8.259 0.321 RESID 80 (E): N 123.463 123.463 120.372 3.091 RESID 80 (E): HA 4.251 4.251 4.335 -0.084 RESID 80 (E): CA 55.610 55.610 58.238 -2.628 RESID 80 (E): CB 26.515 26.515 30.294 -3.779 RESID 80 (E): H 8.601 8.601 7.703 0.898 RESID 81 (I): N 122.290 122.290 114.734 7.556 RESID 81 (I): HA 3.592 3.592 4.350 -0.758 RESID 81 (I): CA 63.689 63.689 64.317 -0.628 RESID 81 (I): CB 35.100 35.100 37.770 -2.670 RESID 81 (I): H 8.857 8.857 7.484 1.373 RESID 82 (T): N 116.051 116.051 116.691 -0.640 RESID 82 (T): HA 3.669 3.669 4.153 -0.484 RESID 82 (T): CA 65.000 65.000 66.029 -1.029 RESID 82 (T): CB 65.353 65.353 68.690 -3.337 RESID 82 (T): H 8.528 8.528 7.840 0.688 RESID 83 (A): N 121.471 121.471 122.107 -0.636 RESID 83 (A): HA 4.019 4.019 4.377 -0.358 RESID 83 (A): CA 51.995 51.995 53.970 -1.975 RESID 83 (A): CB 15.133 15.133 18.900 -3.767 RESID 83 (A): H 8.349 8.349 7.491 0.858 RESID 84 (S): N 113.400 113.400 113.750 -0.350 RESID 84 (S): HA 4.223 4.223 4.140 0.083 RESID 84 (S): CA 58.724 58.724 61.901 -3.177 RESID 84 (S): CB 60.389 60.389 63.490 -3.101 RESID 84 (S): H 7.833 7.833 7.377 0.456 RESID 85 (F): N 114.599 114.599 118.038 -3.439 RESID 85 (F): HA 4.963 4.963 5.036 -0.073 RESID 85 (F): CA 55.880 55.880 58.239 -2.359 RESID 85 (F): CB 38.832 38.832 39.435 -0.603 RESID 85 (F): H 7.496 7.496 7.794 -0.298 RESID 86 (R): N 121.909 121.909 121.933 -0.024 RESID 86 (R): CB 25.880 25.880 29.471 -3.591 RESID 86 (R): H 8.271 8.271 8.229 0.042 RESID 87 (R): N 117.880 117.880 117.893 -0.013 RESID 87 (R): HA 4.050 4.050 4.107 -0.057 RESID 87 (R): CA 54.220 54.220 58.067 -3.847 RESID 87 (R): CB 25.306 25.306 28.959 -3.653 RESID 87 (R): H 7.910 7.910 8.044 -0.134 RESID 88 (F): N 118.900 118.900 118.163 0.737 RESID 88 (F): HA 4.562 4.562 4.794 -0.232 RESID 88 (F): CA 55.800 55.800 57.543 -1.743 RESID 88 (F): CB 35.200 35.200 39.354 -4.154 RESID 88 (F): H 7.683 7.683 7.570 0.113 RESID 89 (G): N 110.827 110.827 106.461 4.366 RESID 89 (G): CA 41.556 41.556 44.311 -2.755 RESID 89 (G): H 7.753 7.753 7.501 0.252 RESID 90 (P): HA 4.343 4.343 4.675 -0.332 RESID 90 (P): CA 60.550 60.550 63.261 -2.712 RESID 90 (P): CB 29.152 29.152 32.601 -3.449 RESID 91 (L): N 121.283 121.283 114.882 6.401 RESID 91 (L): HA 5.067 5.067 4.434 0.633 RESID 91 (L): CA 52.156 52.156 53.498 -1.342 RESID 91 (L): CB 40.629 40.629 44.578 -3.950 RESID 91 (L): H 8.126 8.126 8.008 0.118 RESID 92 (I): N 116.247 116.247 113.878 2.369 RESID 92 (I): HA 4.364 4.364 4.553 -0.189 RESID 92 (I): CA 56.826 56.826 59.870 -3.044 RESID 92 (I): CB 38.677 38.677 41.276 -2.599 RESID 92 (I): H 7.710 7.710 8.090 -0.380 RESID 93 (V): N 123.750 123.750 119.580 4.170 RESID 93 (V): CB 30.370 30.370 35.862 -5.492 RESID 93 (V): H 8.546 8.546 8.226 0.320 RESID 94 (D): N 125.735 125.735 124.822 0.913 RESID 94 (D): CB 43.406 43.406 44.774 -1.368 RESID 94 (D): H 9.225 9.225 8.863 0.362 RESID 95 (W): N 117.467 117.467 117.729 -0.262 RESID 95 (W): H 7.707 7.707 7.817 -0.110 RESID 98 (K): N 123.557 123.557 123.127 0.430 RESID 98 (K): HA 3.705 3.705 3.898 -0.193 RESID 98 (K): CA 57.056 57.056 56.851 0.205 RESID 98 (K): H 7.822 7.822 7.610 0.212 RESID 99 (A): HA 4.117 4.117 4.587 -0.470 RESID 99 (A): CA 50.970 50.970 51.631 -0.661 RESID 99 (A): CB 15.188 15.188 21.314 -6.126 RESID 100 (E): N 116.700 116.700 119.960 -3.260 RESID 100 (E): HA 4.198 4.198 4.612 -0.414 RESID 100 (E): CA 54.314 54.314 55.324 -1.010 RESID 100 (E): H 8.119 8.119 8.408 -0.289 RESID 104 (Y): N 122.500 122.500 115.868 6.632 RESID 104 (Y): H 8.486 8.486 8.325 0.161 RESID 105 (F): N 118.022 118.022 121.342 -3.320 RESID 105 (F): HA 5.030 5.030 4.813 0.217 RESID 105 (F): CA 50.300 50.300 54.386 -4.085 RESID 105 (F): CB 37.016 37.016 41.877 -4.861 RESID 105 (F): H 7.588 7.588 7.655 -0.067 RESID 108 (K): N 117.363 117.363 116.522 0.841 RESID 108 (K): H 8.111 8.111 7.333 0.778 RESID 110 (Y): N 115.171 115.171 121.267 -6.096 RESID 110 (Y): HA 5.311 5.311 4.532 0.779 RESID 110 (Y): CA 51.644 51.644 56.254 -4.610 RESID 110 (Y): H 7.051 7.051 7.709 -0.658 RESID 111 (A): N 118.700 118.700 121.929 -3.229 RESID 111 (A): HA 4.326 4.326 4.396 -0.070 RESID 111 (A): CA 47.220 47.220 49.921 -2.701 RESID 111 (A): CB 19.236 19.236 22.981 -3.745 RESID 111 (A): H 8.436 8.436 8.333 0.103 RESID 112 (F): N 114.117 114.117 115.391 -1.274 RESID 112 (F): HA 5.427 5.427 5.490 -0.063 RESID 112 (F): CA 52.500 52.500 56.648 -4.148 RESID 112 (F): CB 38.500 38.500 41.883 -3.383 RESID 112 (F): H 9.209 9.209 8.329 0.880 RESID 113 (L): N 120.873 120.873 123.355 -2.482 RESID 113 (L): HA 4.370 4.370 4.786 -0.416 RESID 113 (L): CA 49.200 49.200 54.752 -5.552 RESID 113 (L): CB 38.310 38.310 42.999 -4.689 RESID 113 (L): H 9.245 9.245 9.106 0.139 RESID 114 (L): N 124.400 124.400 123.549 0.851 RESID 114 (L): CB 37.230 37.230 43.629 -6.399 RESID 114 (L): H 8.883 8.883 8.698 0.185 RESID 115 (F): N 124.600 124.600 119.743 4.857 RESID 115 (F): HA 5.162 5.162 4.830 0.332 RESID 115 (F): CA 56.500 56.500 57.869 -1.369 RESID 115 (F): CB 36.456 36.456 43.064 -6.608 RESID 115 (F): H 8.607 8.607 8.685 -0.078 RESID 116 (Q): N 121.736 121.736 118.997 2.739 RESID 116 (Q): HA 3.997 3.997 4.584 -0.587 RESID 116 (Q): CA 55.601 55.601 56.864 -1.263 RESID 116 (Q): CB 26.912 26.912 30.740 -3.828 RESID 116 (Q): H 8.183 8.183 9.182 -0.999 RESID 117 (D): N 117.409 117.409 120.715 -3.306 RESID 117 (D): HA 5.042 5.042 4.810 0.232 RESID 117 (D): CA 49.600 49.600 53.876 -4.276 RESID 117 (D): CB 41.779 41.779 42.389 -0.610 RESID 117 (D): H 8.982 8.982 8.426 0.556 RESID 118 (E): N 125.844 125.844 118.680 7.164 RESID 118 (E): HA 3.825 3.825 4.344 -0.519 RESID 118 (E): CA 57.140 57.140 56.371 0.769 RESID 118 (E): H 9.323 9.323 8.652 0.671 RESID 119 (S): N 115.927 115.927 113.165 2.762 RESID 119 (S): CB 60.690 60.690 63.868 -3.178 RESID 119 (S): H 8.950 8.950 7.957 0.993 RESID 120 (S): N 119.663 119.663 116.959 2.704 RESID 120 (S): HA 4.149 4.149 4.399 -0.250 RESID 120 (S): CA 58.700 58.700 60.553 -1.853 RESID 120 (S): CB 60.644 60.644 63.452 -2.808 RESID 120 (S): H 7.714 7.714 8.148 -0.434 RESID 121 (V): N 120.000 120.000 116.344 3.656 RESID 121 (V): HA 4.155 4.155 3.385 0.770 RESID 121 (V): CA 58.606 58.606 64.759 -6.153 RESID 121 (V): CB 27.800 27.800 30.988 -3.188 RESID 121 (V): H 7.434 7.434 7.785 -0.351 RESID 122 (Q): N 117.037 117.037 120.035 -2.998 RESID 122 (Q): HA 3.693 3.693 4.041 -0.348 RESID 122 (Q): CA 55.360 55.360 58.486 -3.126 RESID 122 (Q): CB 25.100 25.100 27.586 -2.486 RESID 122 (Q): H 7.202 7.202 7.748 -0.546 RESID 123 (A): N 120.136 120.136 121.532 -1.396 RESID 123 (A): HA 4.127 4.127 4.151 -0.024 RESID 123 (A): CA 51.920 51.920 54.722 -2.802 RESID 123 (A): CB 15.072 15.072 18.726 -3.654 RESID 123 (A): H 7.235 7.235 7.545 -0.310 RESID 124 (L): N 120.600 120.600 114.919 5.681 RESID 124 (L): HA 2.672 2.672 2.610 0.062 RESID 124 (L): CA 54.105 54.105 56.870 -2.765 RESID 124 (L): CB 37.712 37.712 41.388 -3.676 RESID 124 (L): H 7.532 7.532 7.394 0.138 RESID 125 (I): N 120.369 120.369 116.669 3.700 RESID 125 (I): HA 3.446 3.446 4.051 -0.605 RESID 125 (I): CA 62.644 62.644 62.416 0.228 RESID 125 (I): CB 34.600 34.600 38.176 -3.576 RESID 125 (I): H 8.089 8.089 7.323 0.766 RESID 126 (D): N 118.733 118.733 121.024 -2.291 RESID 126 (D): HA 4.359 4.359 4.595 -0.236 RESID 126 (D): CA 53.444 53.444 55.438 -1.994 RESID 126 (D): CB 37.500 37.500 41.682 -4.182 RESID 126 (D): H 8.172 8.172 7.627 0.545 RESID 127 (A): N 120.815 120.815 121.793 -0.978 RESID 127 (A): HA 4.473 4.473 4.605 -0.132 RESID 127 (A): CA 49.200 49.200 51.691 -2.491 RESID 127 (A): CB 17.602 17.602 18.657 -1.054 RESID 127 (A): H 7.514 7.514 7.663 -0.149 RESID 128 (C): N 116.900 116.900 117.419 -0.519 RESID 128 (C): HA 4.559 4.559 4.932 -0.373 RESID 128 (C): CA 58.550 58.550 56.679 1.871 RESID 128 (C): CB 26.751 26.751 31.038 -4.287 RESID 128 (C): H 7.384 7.384 7.289 0.095 RESID 129 (I): N 121.600 121.600 119.763 1.837 RESID 129 (I): HA 4.309 4.309 4.516 -0.206 RESID 129 (I): CA 57.200 57.200 60.561 -3.361 RESID 129 (I): CB 36.637 36.637 38.974 -2.337 RESID 129 (I): H 9.127 9.127 8.927 0.200 RESID 130 (E): N 127.148 127.148 119.588 7.560 RESID 130 (E): HA 5.464 5.464 5.223 0.241 RESID 130 (E): CA 51.462 51.462 54.774 -3.312 RESID 130 (E): CB 28.314 28.314 33.405 -5.091 RESID 130 (E): H 8.508 8.508 8.371 0.137 RESID 131 (E): N 127.311 127.311 120.852 6.459 RESID 131 (E): HA 4.571 4.571 4.620 -0.049 RESID 131 (E): CA 52.800 52.800 55.316 -2.517 RESID 131 (E): CB 29.552 29.552 30.476 -0.924 RESID 131 (E): H 9.245 9.245 8.750 0.495 RESID 132 (D): HA 4.324 4.324 4.354 -0.030 RESID 132 (D): CA 52.216 52.216 56.372 -4.156 RESID 132 (D): CB 36.975 36.975 40.903 -3.928 RESID 133 (G): N 104.248 104.248 103.834 0.414 RESID 133 (G): CA 42.443 42.443 45.154 -2.711 RESID 133 (G): H 8.909 8.909 8.819 0.090 RESID 134 (K): N 122.392 122.392 118.125 4.267 RESID 134 (K): HA 4.450 4.450 4.712 -0.262 RESID 134 (K): CA 51.844 51.844 54.444 -2.600 RESID 134 (K): H 7.931 7.931 7.558 0.373 RESID 135 (L): N 121.990 121.990 117.543 4.447 RESID 135 (L): HA 5.127 5.127 5.260 -0.133 RESID 135 (L): CA 50.294 50.294 52.640 -2.346 RESID 135 (L): CB 40.538 40.538 44.889 -4.351 RESID 135 (L): H 8.178 8.178 8.522 -0.344 RESID 136 (Y): N 117.324 117.324 117.335 -0.011 RESID 136 (Y): HA 5.830 5.830 5.426 0.404 RESID 136 (Y): CA 53.600 53.600 57.554 -3.954 RESID 136 (Y): CB 40.320 40.320 43.380 -3.060 RESID 136 (Y): H 9.047 9.047 8.536 0.511 RESID 137 (L): N 122.045 122.045 120.113 1.932 RESID 137 (L): CB 43.737 43.737 46.890 -3.153 RESID 137 (L): H 8.794 8.794 9.317 -0.523 RESID 138 (C): N 121.348 121.348 124.214 -2.866 RESID 138 (C): HA 5.147 5.147 4.468 0.679 RESID 138 (C): CA 56.522 56.522 58.986 -2.464 RESID 138 (C): CB 25.346 25.346 27.058 -1.712 RESID 138 (C): H 8.407 8.407 8.900 -0.493 RESID 139 (V): N 117.725 117.725 118.960 -1.235 RESID 139 (V): HA 4.510 4.510 4.475 0.035 RESID 139 (V): CA 56.660 56.660 60.206 -3.546 RESID 139 (V): H 8.569 8.569 7.869 0.700 RESID 140 (S): N 115.876 115.876 117.242 -1.366 RESID 140 (S): HA 5.462 5.462 4.792 0.670 RESID 140 (S): CA 54.160 54.160 57.993 -3.833 RESID 140 (S): CB 63.074 63.074 63.865 -0.791 RESID 140 (S): H 8.381 8.381 8.516 -0.135 RESID 141 (S): N 122.830 122.830 119.634 3.196 RESID 141 (S): H 9.421 9.421 8.248 1.173 RESID 142 (P): HA 4.274 4.274 4.401 -0.127 RESID 142 (P): CA 62.400 62.400 65.144 -2.744 RESID 143 (T): N 103.085 103.085 111.926 -8.841 RESID 143 (T): HA 4.402 4.402 4.467 -0.065 RESID 143 (T): CA 58.600 58.600 62.591 -3.991 RESID 143 (T): CB 67.656 67.656 68.916 -1.260 RESID 143 (T): H 7.621 7.621 8.071 -0.450 RESID 144 (I): N 125.180 125.180 120.119 5.061 RESID 144 (I): HA 4.304 4.304 4.174 0.130 RESID 144 (I): CA 57.040 57.040 60.681 -3.642 RESID 144 (I): CB 36.000 36.000 39.224 -3.224 RESID 144 (I): H 7.588 7.588 7.755 -0.167 RESID 145 (K): N 125.600 125.600 119.354 6.246 RESID 145 (K): HA 4.526 4.526 3.852 0.674 RESID 145 (K): CA 51.000 51.000 59.380 -8.380 RESID 145 (K): CB 29.939 29.939 31.741 -1.802 RESID 145 (K): H 8.381 8.381 8.233 0.148 RESID 146 (D): N 123.190 123.190 116.779 6.411 RESID 146 (D): HA 3.844 3.844 4.772 -0.928 RESID 146 (D): CA 52.156 52.156 53.455 -1.299 RESID 146 (D): CB 36.184 36.184 42.412 -6.228 RESID 146 (D): H 8.848 8.848 8.429 0.419 RESID 147 (K): N 122.837 122.837 122.123 0.714 RESID 147 (K): H 8.767 8.767 7.681 1.086 RESID 148 (P): CB 28.212 28.212 32.621 -4.410 RESID 149 (V): N 124.051 124.051 121.697 2.354 RESID 149 (V): HA 5.130 5.130 4.436 0.694 RESID 149 (V): CA 56.522 56.522 60.120 -3.599 RESID 149 (V): CB 29.926 29.926 34.957 -5.031 RESID 149 (V): H 9.184 9.184 9.090 0.094 RESID 150 (Q): N 124.542 124.542 125.860 -1.318 RESID 150 (Q): CB 26.000 26.000 30.331 -4.331 RESID 150 (Q): H 8.712 8.712 8.216 0.496 RESID 151 (I): N 128.463 128.463 119.653 8.810 RESID 151 (I): CB 34.800 34.800 42.230 -7.429 RESID 151 (I): H 8.605 8.605 8.591 0.014 RESID 152 (R): N 125.470 125.470 125.059 0.411 RESID 152 (R): HA 5.306 5.306 4.873 0.433 RESID 152 (R): CA 49.760 49.760 53.191 -3.431 RESID 152 (R): H 9.426 9.426 8.676 0.750 RESID 153 (P): HA 5.169 5.169 4.250 0.919 RESID 153 (P): CA 58.800 58.800 63.063 -4.263 RESID 153 (P): CB 30.312 30.312 31.863 -1.551 RESID 154 (W): N 124.495 124.495 124.918 -0.423 RESID 154 (W): HA 5.136 5.136 4.712 0.424 RESID 154 (W): CA 53.100 53.100 56.658 -3.558 RESID 154 (W): H 10.817 10.817 8.170 2.647 RESID 155 (N): N 128.500 128.500 119.777 8.723 RESID 155 (N): HA 4.526 4.526 4.937 -0.411 RESID 155 (N): CA 49.280 49.280 51.585 -2.305 RESID 155 (N): CB 35.330 35.330 40.467 -5.136 RESID 155 (N): H 8.287 8.287 7.583 0.704 RESID 156 (L): N 124.100 124.100 122.697 1.403 RESID 156 (L): HA 4.241 4.241 4.733 -0.492 RESID 156 (L): CA 53.940 53.940 55.781 -1.841 RESID 156 (L): CB 38.056 38.056 41.734 -3.678 RESID 156 (L): H 8.416 8.416 8.843 -0.427 RESID 157 (S): N 112.800 112.800 115.181 -2.381 RESID 157 (S): HA 4.323 4.323 4.493 -0.170 RESID 157 (S): CA 57.180 57.180 60.162 -2.982 RESID 157 (S): CB 59.800 59.800 63.231 -3.431 RESID 157 (S): H 8.655 8.655 8.238 0.417 RESID 158 (D): N 119.308 119.308 120.598 -1.290 RESID 158 (D): HA 4.976 4.976 4.954 0.022 RESID 158 (D): CA 52.200 52.200 54.307 -2.107 RESID 158 (D): CB 37.330 37.330 42.396 -5.066 RESID 158 (D): H 7.825 7.825 7.806 0.019 RESID 159 (S): N 111.663 111.663 115.069 -3.406 RESID 159 (S): HA 4.532 4.532 4.411 0.121 RESID 159 (S): CA 57.400 57.400 61.535 -4.135 RESID 159 (S): CB 61.000 61.000 63.849 -2.849 RESID 159 (S): H 7.715 7.715 8.616 -0.901 RESID 160 (D): N 118.997 118.997 115.001 3.996 RESID 160 (D): HA 5.342 5.342 5.054 0.288 RESID 160 (D): CA 51.400 51.400 53.165 -1.765 RESID 160 (D): CB 43.560 43.560 44.610 -1.050 RESID 160 (D): H 7.428 7.428 7.520 -0.092 RESID 161 (F): N 120.784 120.784 118.529 2.255 RESID 161 (F): CB 38.388 38.388 43.116 -4.728 RESID 161 (F): H 8.805 8.805 8.895 -0.090 RESID 162 (V): N 128.592 128.592 118.495 10.097 RESID 162 (V): HA 3.926 3.926 4.536 -0.610 RESID 162 (V): CA 58.800 58.800 60.082 -1.282 RESID 162 (V): CB 28.600 28.600 35.398 -6.798 RESID 162 (V): H 8.126 8.126 8.147 -0.021 RESID 163 (M): N 127.730 127.730 120.045 7.685 RESID 163 (M): HA 3.923 3.923 4.494 -0.571 RESID 163 (M): CA 53.600 53.600 55.463 -1.863 RESID 163 (M): CB 31.680 31.680 33.889 -2.209 RESID 163 (M): H 7.323 7.323 8.267 -0.944 RESID 164 (D): N 116.137 116.137 119.630 -3.493 RESID 164 (D): CB 38.550 38.550 42.527 -3.977 RESID 164 (D): H 7.829 7.829 8.001 -0.172 RESID 166 (S): N 115.763 115.763 113.274 2.489 RESID 166 (S): HA 4.296 4.296 3.900 0.396 RESID 166 (S): CA 56.444 56.444 58.513 -2.069 RESID 166 (S): H 8.412 8.412 8.602 -0.190 RESID 167 (Q): N 120.474 120.474 119.089 1.385 RESID 167 (Q): CB 26.384 26.384 28.514 -2.130 RESID 167 (Q): H 7.057 7.057 8.001 -0.944 RESID 168 (P): HA 4.298 4.298 4.412 -0.114 RESID 168 (P): CA 58.851 58.851 63.353 -4.502 RESID 168 (P): CB 29.022 29.022 32.499 -3.477 RESID 169 (L): N 122.858 122.858 119.863 2.995 RESID 169 (L): HA 3.880 3.880 4.627 -0.747 RESID 169 (L): CA 51.825 51.825 53.767 -1.942 RESID 169 (L): CB 37.644 37.644 45.329 -7.685 RESID 169 (L): H 8.276 8.276 8.197 0.079 RESID 170 (D): N 125.147 125.147 119.406 5.741 RESID 170 (D): HA 5.034 5.034 5.017 0.017 RESID 170 (D): CA 46.658 46.658 52.056 -5.398 RESID 170 (D): CB 39.500 39.500 43.260 -3.760 RESID 170 (D): H 8.526 8.526 8.518 0.008 RESID 171 (P): HA 4.185 4.185 4.242 -0.057 RESID 171 (P): CA 61.991 61.991 64.593 -2.602 RESID 172 (R): N 114.400 114.400 115.459 -1.059 RESID 172 (R): HA 4.151 4.151 4.181 -0.030 RESID 172 (R): CA 54.264 54.264 55.981 -1.717 RESID 172 (R): CB 26.100 26.100 28.957 -2.857 RESID 172 (R): H 8.021 8.021 8.209 -0.188 RESID 173 (K): N 116.709 116.709 116.776 -0.067 RESID 173 (K): HA 3.399 3.399 3.997 -0.598 RESID 173 (K): CA 52.241 52.241 54.932 -2.691 RESID 173 (K): CB 30.412 30.412 33.788 -3.376 RESID 173 (K): H 7.503 7.503 7.734 -0.231 RESID 174 (T): N 116.000 116.000 115.918 0.082 RESID 174 (T): HA 5.575 5.575 5.110 0.465 RESID 174 (T): CA 58.370 58.370 62.418 -4.048 RESID 174 (T): CB 66.440 66.440 72.074 -5.634 RESID 174 (T): H 7.021 7.021 7.096 -0.075 RESID 175 (I): N 118.745 118.745 124.466 -5.721 RESID 175 (I): HA 5.235 5.235 4.894 0.341 RESID 175 (I): CA 56.456 56.456 59.435 -2.979 RESID 175 (I): CB 36.360 36.360 41.578 -5.218 RESID 175 (I): H 9.553 9.553 9.281 0.272 RESID 176 (F): N 123.502 123.502 127.011 -3.509 RESID 176 (F): HA 5.018 5.018 5.074 -0.056 RESID 176 (F): CA 53.856 53.856 55.617 -1.761 RESID 176 (F): CB 38.872 38.872 43.351 -4.479 RESID 176 (F): H 9.532 9.532 8.901 0.631 RESID 177 (V): N 126.300 126.300 118.644 7.656 RESID 177 (V): CB 29.400 29.400 34.919 -5.519 RESID 177 (V): H 8.203 8.203 7.960 0.243 RESID 178 (G): N 113.435 113.435 110.355 3.080 RESID 178 (G): CA 41.712 41.712 43.910 -2.197 RESID 178 (G): H 9.187 9.187 8.687 0.500 RESID 179 (G): N 110.967 110.967 106.458 4.509 RESID 179 (G): CA 42.900 42.900 45.219 -2.319 RESID 179 (G): H 8.183 8.183 8.679 -0.496 RESID 180 (V): N 119.877 119.877 117.866 2.011 RESID 180 (V): HA 3.369 3.369 4.109 -0.740 RESID 180 (V): CA 57.674 57.674 60.362 -2.688 RESID 180 (V): CB 29.469 29.469 31.434 -1.965 RESID 180 (V): H 6.851 6.851 7.736 -0.885 RESID 184 (L): N 120.827 120.827 114.738 6.089 RESID 184 (L): HA 3.971 3.971 4.492 -0.521 RESID 184 (L): CA 53.100 53.100 54.327 -1.227 RESID 184 (L): CB 39.912 39.912 41.821 -1.909 RESID 184 (L): H 7.551 7.551 7.640 -0.089 RESID 185 (R): N 123.737 123.737 121.237 2.500 RESID 185 (R): HA 4.535 4.535 3.900 0.635 RESID 185 (R): CA 52.600 52.600 56.855 -4.255 RESID 185 (R): H 8.489 8.489 7.876 0.613 RESID 186 (A): N 125.300 125.300 129.790 -4.490 RESID 186 (A): HA 3.637 3.637 4.132 -0.495 RESID 186 (A): CA 53.700 53.700 54.723 -1.023 RESID 186 (A): CB 14.628 14.628 18.947 -4.319 RESID 186 (A): H 8.729 8.729 8.231 0.498 RESID 187 (V): N 115.513 115.513 118.126 -2.613 RESID 187 (V): HA 3.045 3.045 3.414 -0.369 RESID 187 (V): CA 60.352 60.352 66.539 -6.187 RESID 187 (V): CB 27.370 27.370 31.363 -3.994 RESID 187 (V): H 8.821 8.821 7.888 0.933 RESID 188 (E): N 120.347 120.347 118.102 2.245 RESID 188 (E): HA 3.681 3.681 4.108 -0.427 RESID 188 (E): CA 55.270 55.270 58.603 -3.333 RESID 188 (E): H 6.242 6.242 7.805 -1.563 RESID 189 (L): N 119.337 119.337 121.037 -1.700 RESID 189 (L): HA 3.778 3.778 4.146 -0.368 RESID 189 (L): CA 54.688 54.688 57.629 -2.941 RESID 189 (L): CB 37.744 37.744 41.859 -4.115 RESID 189 (L): H 7.636 7.636 7.981 -0.345 RESID 190 (A): N 118.085 118.085 121.006 -2.921 RESID 190 (A): HA 3.663 3.663 4.117 -0.454 RESID 190 (A): CA 52.445 52.445 54.688 -2.243 RESID 190 (A): CB 15.400 15.400 18.669 -3.268 RESID 190 (A): H 8.230 8.230 7.635 0.595 RESID 191 (M): N 115.808 115.808 117.713 -1.905 RESID 191 (M): HA 3.965 3.965 4.307 -0.342 RESID 191 (M): CA 55.656 55.656 57.722 -2.066 RESID 191 (M): CB 28.888 28.888 32.062 -3.174 RESID 191 (M): H 7.938 7.938 7.658 0.280 RESID 192 (I): N 120.537 120.537 120.319 0.218 RESID 192 (I): HA 3.637 3.637 3.895 -0.258 RESID 192 (I): CA 62.175 62.175 64.781 -2.606 RESID 192 (I): CB 35.991 35.991 38.029 -2.038 RESID 192 (I): H 8.304 8.304 7.628 0.676 RESID 193 (M): N 115.619 115.619 117.207 -1.588 RESID 193 (M): HA 4.426 4.426 4.500 -0.074 RESID 193 (M): CA 54.156 54.156 56.984 -2.828 RESID 193 (M): CB 28.556 28.556 31.503 -2.947 RESID 193 (M): H 7.742 7.742 7.691 0.051 RESID 194 (D): N 122.357 122.357 118.452 3.905 RESID 194 (D): HA 4.329 4.329 4.930 -0.601 RESID 194 (D): CA 55.200 55.200 55.584 -0.384 RESID 194 (D): CB 39.850 39.850 41.201 -1.351 RESID 194 (D): H 8.895 8.895 7.850 1.045 RESID 195 (R): N 118.759 118.759 118.057 0.702 RESID 195 (R): HA 4.030 4.030 4.394 -0.364 RESID 195 (R): CA 55.629 55.629 56.831 -1.202 RESID 195 (R): CB 26.909 26.909 30.724 -3.814 RESID 195 (R): H 7.901 7.901 7.534 0.367 RESID 196 (L): N 117.379 117.379 118.288 -0.909 RESID 196 (L): HA 3.876 3.876 4.264 -0.388 RESID 196 (L): CA 54.184 54.184 55.554 -1.370 RESID 196 (L): CB 39.517 39.517 43.048 -3.531 RESID 196 (L): H 7.296 7.296 7.805 -0.509 RESID 197 (Y): N 114.500 114.500 117.415 -2.915 RESID 197 (Y): HA 4.883 4.883 4.644 0.239 RESID 197 (Y): CA 54.949 54.949 56.660 -1.711 RESID 197 (Y): CB 39.000 39.000 38.709 0.291 RESID 197 (Y): H 8.043 8.043 7.765 0.278 RESID 198 (G): N 110.963 110.963 108.093 2.870 RESID 198 (G): CA 41.400 41.400 44.782 -3.382 RESID 198 (G): H 8.175 8.175 7.734 0.441 RESID 199 (G): N 99.575 99.575 108.736 -9.161 RESID 199 (G): CA 44.301 44.301 44.716 -0.415 RESID 199 (G): H 7.858 7.858 8.509 -0.651 RESID 200 (V): N 121.490 121.490 122.754 -1.264 RESID 200 (V): HA 3.786 3.786 4.323 -0.537 RESID 200 (V): CA 61.540 61.540 61.366 0.174 RESID 200 (V): H 8.190 8.190 8.056 0.134 RESID 201 (C): N 120.400 120.400 123.610 -3.210 RESID 201 (C): HA 5.031 5.031 4.756 0.275 RESID 201 (C): CA 53.600 53.600 59.376 -5.776 RESID 201 (C): CB 26.706 26.706 30.237 -3.531 RESID 201 (C): H 9.276 9.276 8.577 0.699 RESID 202 (Y): N 127.221 127.221 120.193 7.028 RESID 202 (Y): HA 5.293 5.293 4.895 0.398 RESID 202 (Y): CA 54.200 54.200 57.152 -2.952 RESID 202 (Y): CB 39.700 39.700 41.763 -2.063 RESID 202 (Y): H 7.854 7.854 7.648 0.206 RESID 203 (A): N 128.063 128.063 124.424 3.639 RESID 203 (A): CB 20.893 20.893 22.599 -1.706 RESID 203 (A): H 8.249 8.249 8.237 0.012 RESID 204 (G): N 106.826 106.826 106.127 0.699 RESID 204 (G): CA 41.300 41.300 45.665 -4.365 RESID 204 (G): H 8.896 8.896 8.372 0.524 RESID 205 (I): N 121.973 121.973 118.363 3.610 RESID 205 (I): HA 3.636 3.636 4.624 -0.988 RESID 205 (I): CA 53.824 53.824 57.836 -4.011 RESID 205 (I): CB 36.219 36.219 39.698 -3.479 RESID 205 (I): H 8.983 8.983 8.642 0.341 RESID 206 (D): N 129.096 129.096 124.932 4.164 RESID 206 (D): CB 37.356 37.356 41.692 -4.336 RESID 206 (D): H 8.867 8.867 8.713 0.154 RESID 207 (T): N 112.733 112.733 115.262 -2.529 RESID 207 (T): CB 69.138 69.138 72.739 -3.600 RESID 207 (T): H 8.198 8.198 8.127 0.071 RESID 208 (D): N 122.752 122.752 121.230 1.522 RESID 208 (D): CB 38.600 38.600 44.254 -5.654 RESID 208 (D): H 8.705 8.705 7.691 1.014 RESID 209 (P): HA 4.385 4.385 4.443 -0.058 RESID 209 (P): CA 61.536 61.536 64.301 -2.765 RESID 210 (E): N 117.877 117.877 118.740 -0.863 RESID 210 (E): HA 4.312 4.312 4.259 0.053 RESID 210 (E): CA 55.400 55.400 58.559 -3.159 RESID 210 (E): CB 27.400 27.400 29.407 -2.007 RESID 210 (E): H 7.912 7.912 8.578 -0.666 RESID 211 (L): N 118.725 118.725 117.868 0.857 RESID 211 (L): HA 4.475 4.475 4.563 -0.088 RESID 211 (L): CA 51.300 51.300 53.981 -2.681 RESID 211 (L): H 9.869 9.869 7.792 2.077 RESID 212 (K): N 120.489 120.489 117.279 3.210 RESID 212 (K): HA 4.166 4.166 4.003 0.163 RESID 212 (K): CA 53.370 53.370 57.426 -4.056 RESID 212 (K): H 8.177 8.177 7.882 0.295 RESID 213 (Y): N 119.084 119.084 115.890 3.194 RESID 213 (Y): H 7.624 7.624 7.770 -0.146 RESID 214 (P): HA 4.526 4.526 4.625 -0.099 RESID 214 (P): CA 60.514 60.514 61.553 -1.039 RESID 215 (K): N 119.227 119.227 119.599 -0.372 RESID 215 (K): HA 4.380 4.380 4.277 0.103 RESID 215 (K): CA 52.600 52.600 54.714 -2.114 RESID 215 (K): CB 30.856 30.856 33.055 -2.199 RESID 215 (K): H 8.486 8.486 8.155 0.331 RESID 216 (G): N 108.763 108.763 106.619 2.144 RESID 216 (G): CA 42.800 42.800 45.614 -2.814 RESID 216 (G): H 8.239 8.239 8.314 -0.075 RESID 217 (A): N 121.000 121.000 121.029 -0.029 RESID 217 (A): HA 4.959 4.959 4.460 0.499 RESID 217 (A): CA 47.923 47.923 50.356 -2.433 RESID 217 (A): CB 20.406 20.406 21.762 -1.355 RESID 217 (A): H 7.579 7.579 7.327 0.252 RESID 218 (G): N 106.354 106.354 107.602 -1.248 RESID 218 (G): CA 42.433 42.433 43.276 -0.843 RESID 218 (G): H 8.564 8.564 7.977 0.587 RESID 219 (R): N 118.822 118.822 117.259 1.563 RESID 219 (R): HA 5.571 5.571 5.153 0.418 RESID 219 (R): CA 51.556 51.556 54.665 -3.109 RESID 219 (R): CB 32.156 32.156 33.993 -1.837 RESID 219 (R): H 9.130 9.130 8.798 0.332 RESID 220 (V): N 118.600 118.600 120.395 -1.795 RESID 220 (V): CB 31.980 31.980 36.420 -4.440 RESID 220 (V): H 8.255 8.255 8.440 -0.185 RESID 221 (A): N 129.942 129.942 125.831 4.111 RESID 221 (A): HA 5.255 5.255 5.298 -0.043 RESID 221 (A): CA 47.541 47.541 50.008 -2.467 RESID 221 (A): CB 19.670 19.670 23.241 -3.571 RESID 221 (A): H 9.174 9.174 8.713 0.461 RESID 222 (F): N 120.412 120.412 118.065 2.347 RESID 222 (F): HA 5.576 5.576 4.983 0.593 RESID 222 (F): CA 53.756 53.756 56.716 -2.960 RESID 222 (F): CB 40.012 40.012 42.854 -2.842 RESID 222 (F): H 8.593 8.593 8.578 0.015 RESID 223 (S): N 113.626 113.626 114.947 -1.321 RESID 223 (S): HA 4.571 4.571 4.606 -0.035 RESID 223 (S): CA 54.656 54.656 58.639 -3.983 RESID 223 (S): CB 61.500 61.500 64.152 -2.652 RESID 223 (S): H 10.174 10.174 8.578 1.596 RESID 224 (N): N 116.627 116.627 118.576 -1.949 RESID 224 (N): HA 5.065 5.065 5.063 0.002 RESID 224 (N): CA 49.080 49.080 52.736 -3.656 RESID 224 (N): CB 39.400 39.400 41.426 -2.026 RESID 224 (N): H 7.408 7.408 7.998 -0.590 RESID 226 (Q): N 119.285 119.285 120.020 -0.735 RESID 226 (Q): HA 3.963 3.963 4.184 -0.221 RESID 226 (Q): CA 56.956 56.956 58.412 -1.456 RESID 226 (Q): CB 24.619 24.619 28.107 -3.488 RESID 226 (Q): H 8.333 8.333 8.566 -0.233 RESID 227 (S): N 119.603 119.603 115.453 4.150 RESID 227 (S): HA 3.980 3.980 4.051 -0.071 RESID 227 (S): CA 59.900 59.900 60.749 -0.849 RESID 227 (S): H 8.552 8.552 7.785 0.767 RESID 228 (Y): N 119.238 119.238 122.808 -3.570 RESID 228 (Y): HA 3.092 3.092 3.700 -0.608 RESID 228 (Y): CA 57.647 57.647 60.639 -2.992 RESID 228 (Y): CB 35.000 35.000 38.414 -3.414 RESID 228 (Y): H 6.406 6.406 7.326 -0.920 RESID 229 (I): N 117.976 117.976 113.989 3.987 RESID 229 (I): HA 3.305 3.305 3.384 -0.079 RESID 229 (I): CA 59.555 59.555 62.895 -3.340 RESID 229 (I): CB 33.770 33.770 37.490 -3.720 RESID 229 (I): H 8.335 8.335 7.305 1.030 RESID 230 (A): N 125.103 125.103 120.460 4.643 RESID 230 (A): HA 3.843 3.843 4.163 -0.320 RESID 230 (A): CA 51.974 51.974 53.768 -1.794 RESID 230 (A): CB 14.870 14.870 18.574 -3.704 RESID 230 (A): H 7.846 7.846 7.372 0.474 RESID 231 (A): N 121.300 121.300 119.316 1.984 RESID 231 (A): HA 2.892 2.892 3.566 -0.674 RESID 231 (A): CA 51.377 51.377 53.359 -1.982 RESID 231 (A): CB 15.256 15.256 19.471 -4.215 RESID 231 (A): H 7.089 7.089 7.058 0.031 RESID 232 (I): N 110.635 110.635 112.340 -1.705 RESID 232 (I): HA 3.606 3.606 4.284 -0.678 RESID 232 (I): CA 59.771 59.771 60.178 -0.408 RESID 232 (I): CB 34.000 34.000 37.457 -3.457 RESID 232 (I): H 7.622 7.622 7.130 0.492 RESID 233 (S): N 116.296 116.296 115.749 0.547 RESID 233 (S): HA 4.114 4.114 4.231 -0.117 RESID 233 (S): CA 57.670 57.670 59.324 -1.654 RESID 233 (S): CB 59.844 59.844 63.756 -3.912 RESID 233 (S): H 7.870 7.870 7.718 0.152 RESID 234 (A): N 124.630 124.630 123.272 1.358 RESID 234 (A): HA 4.325 4.325 4.441 -0.116 RESID 234 (A): CA 50.156 50.156 51.497 -1.341 RESID 234 (A): CB 15.990 15.990 20.769 -4.779 RESID 234 (A): H 7.149 7.149 7.166 -0.017 RESID 235 (R): N 114.759 114.759 119.780 -5.021 RESID 235 (R): HA 3.765 3.765 3.911 -0.146 RESID 235 (R): CA 57.750 57.750 58.008 -0.258 RESID 235 (R): CB 26.700 26.700 30.578 -3.878 RESID 235 (R): H 7.422 7.422 8.485 -1.063 RESID 236 (F): N 117.014 117.014 116.351 0.663 RESID 236 (F): HA 5.663 5.663 5.345 0.318 RESID 236 (F): CA 52.925 52.925 56.174 -3.249 RESID 236 (F): CB 38.604 38.604 41.652 -3.048 RESID 236 (F): H 8.421 8.421 7.585 0.836 RESID 237 (V): N 120.780 120.780 120.166 0.614 RESID 237 (V): HA 4.319 4.319 4.422 -0.103 RESID 237 (V): CA 57.200 57.200 60.457 -3.257 RESID 237 (V): CB 32.790 32.790 32.212 0.578 RESID 237 (V): H 8.742 8.742 8.123 0.619 RESID 238 (Q): N 126.744 126.744 120.628 6.116 RESID 238 (Q): HA 4.413 4.413 4.557 -0.144 RESID 238 (Q): CA 51.800 51.800 55.286 -3.486 RESID 238 (Q): CB 24.970 24.970 30.043 -5.073 RESID 238 (Q): H 8.605 8.605 8.008 0.597 RESID 239 (L): N 128.655 128.655 121.643 7.012 RESID 239 (L): HA 4.278 4.278 4.650 -0.372 RESID 239 (L): CA 51.400 51.400 53.839 -2.439 RESID 239 (L): CB 38.950 38.950 41.924 -2.974 RESID 239 (L): H 9.109 9.109 8.551 0.558 RESID 240 (Q): N 123.073 123.073 118.010 5.063 RESID 240 (Q): HA 5.158 5.158 4.595 0.563 RESID 240 (Q): CA 51.336 51.336 55.683 -4.347 RESID 240 (Q): CB 27.440 27.440 29.812 -2.372 RESID 240 (Q): H 7.914 7.914 7.764 0.150 RESID 241 (H): N 124.563 124.563 120.634 3.929 RESID 241 (H): HA 4.474 4.474 4.695 -0.221 RESID 241 (H): CA 53.544 53.544 55.593 -2.049 RESID 241 (H): CB 29.380 29.380 30.536 -1.156 RESID 241 (H): H 8.410 8.410 8.685 -0.275 RESID 243 (E): HA 4.184 4.184 3.843 0.341 RESID 243 (E): CA 53.556 53.556 57.741 -4.185 RESID 244 (I): N 122.000 122.000 117.623 4.377 RESID 244 (I): CB 34.812 34.812 40.615 -5.803 RESID 244 (I): H 8.175 8.175 7.301 0.874 RESID 245 (D): N 128.457 128.457 126.858 1.599 RESID 245 (D): HA 5.239 5.239 4.829 0.410 RESID 245 (D): CA 50.399 50.399 53.592 -3.193 RESID 245 (D): CB 38.200 38.200 42.789 -4.589 RESID 245 (D): H 8.367 8.367 8.215 0.152 RESID 246 (K): N 124.528 124.528 122.537 1.991 RESID 246 (K): HA 4.604 4.604 4.682 -0.078 RESID 246 (K): CA 51.500 51.500 54.889 -3.389 RESID 246 (K): CB 33.700 33.700 36.219 -2.519 RESID 246 (K): H 8.604 8.604 8.203 0.401 RESID 247 (R): N 127.781 127.781 118.384 9.397 RESID 247 (R): HA 4.817 4.817 4.840 -0.023 RESID 247 (R): CA 53.000 53.000 55.096 -2.096 RESID 247 (R): CB 28.125 28.125 33.513 -5.388 RESID 247 (R): H 8.563 8.563 8.407 0.156 RESID 248 (V): N 121.150 121.150 119.091 2.059 RESID 248 (V): HA 4.909 4.909 4.403 0.506 RESID 248 (V): CA 56.105 56.105 61.192 -5.087 RESID 248 (V): CB 30.376 30.376 36.425 -6.049 RESID 248 (V): H 9.122 9.122 8.822 0.299 RESID 249 (E): N 121.810 121.810 125.593 -3.783 RESID 249 (E): HA 5.024 5.024 4.739 0.285 RESID 249 (E): CA 51.188 51.188 54.405 -3.217 RESID 249 (E): CB 29.344 29.344 31.145 -1.801 RESID 249 (E): H 8.178 8.178 8.178 0.000 RESID 250 (V): N 124.485 124.485 122.593 1.892 RESID 250 (V): HA 5.101 5.101 5.104 -0.003 RESID 250 (V): CA 57.286 57.286 59.928 -2.642 RESID 250 (V): CB 30.926 30.926 34.011 -3.085 RESID 250 (V): H 9.034 9.034 8.475 0.559 RESID 251 (K): N 123.500 123.500 119.076 4.424 RESID 251 (K): HA 4.954 4.954 4.875 0.079 RESID 251 (K): CA 50.134 50.134 53.065 -2.931 RESID 251 (K): CB 31.500 31.500 32.648 -1.148 RESID 251 (K): H 8.909 8.909 8.930 -0.021 RESID 252 (P): HA 4.559 4.559 4.553 0.006 RESID 252 (P): CA 61.000 61.000 63.393 -2.393 RESID 252 (P): CB 29.156 29.156 31.614 -2.458 RESID 253 (Y): N 124.363 124.363 127.049 -2.686 RESID 253 (Y): HA 4.433 4.433 4.375 0.058 RESID 253 (Y): CA 56.244 56.244 57.844 -1.600 RESID 253 (Y): CB 37.156 37.156 38.011 -0.855 RESID 253 (Y): H 8.558 8.558 8.024 0.534 RESID 254 (V): HA 3.956 3.956 3.747 0.209 RESID 254 (V): CA 58.105 58.105 63.005 -4.900 RESID 254 (V): CB 29.956 29.956 30.960 -1.004 N HA C CA CB H RESID 58 (E): 0.553 ----- ----- ----- ----- 0.096 RESID 59 (R): 1.107 ----- ----- ----- ----- -0.360 RESID 60 (V): 1.886 -0.259 ----- -1.710 -5.119 0.327 RESID 61 (E): -0.177 -0.102 ----- -1.979 -3.249 -0.458 RESID 62 (R): ----- ----- ----- ----- 1.430 ----- RESID 63 (Y): 3.570 0.841 ----- -1.260 0.264 1.229 RESID 64 (S): -0.823 ----- ----- ----- ----- 0.450 RESID 65 (R): 5.499 -0.097 ----- 0.272 -2.835 0.974 RESID 66 (K): 2.391 0.960 ----- -5.610 ----- -0.380 RESID 67 (V): 7.896 -0.183 ----- -2.718 -3.042 1.326 RESID 68 (F): -1.646 ----- ----- ----- -4.055 -0.951 RESID 69 (V): -0.422 0.496 ----- -2.772 -4.169 -0.806 RESID 70 (G): -5.643 ----- ----- ----- ----- 0.823 RESID 71 (G): -3.277 ----- ----- -2.076 ----- -0.610 RESID 72 (L): ----- -0.771 ----- -1.902 ----- ----- RESID 74 (P): ----- -0.435 ----- -2.095 ----- ----- RESID 75 (D): -2.850 0.171 ----- -7.528 -4.371 0.146 RESID 76 (I): 1.749 ----- ----- ----- -0.377 -1.029 RESID 77 (D): 2.564 0.160 ----- -5.449 -2.131 -0.830 RESID 78 (E): -2.993 -0.170 ----- -2.406 -0.142 -0.557 RESID 79 (D): 4.998 -0.001 ----- -2.144 -3.514 0.321 RESID 80 (E): 3.091 -0.084 ----- -2.628 -3.779 0.898 RESID 81 (I): 7.556 -0.758 ----- -0.628 -2.670 1.373 RESID 82 (T): -0.640 -0.484 ----- -1.029 -3.337 0.688 RESID 83 (A): -0.636 -0.358 ----- -1.975 -3.767 0.858 RESID 84 (S): -0.350 0.083 ----- -3.177 -3.101 0.456 RESID 85 (F): -3.439 -0.073 ----- -2.359 -0.603 -0.298 RESID 86 (R): -0.024 ----- ----- ----- -3.591 0.042 RESID 87 (R): -0.013 -0.057 ----- -3.847 -3.653 -0.134 RESID 88 (F): 0.737 -0.232 ----- -1.743 -4.154 0.113 RESID 89 (G): 4.366 ----- ----- -2.755 ----- 0.252 RESID 90 (P): ----- -0.332 ----- -2.712 -3.449 ----- RESID 91 (L): 6.401 0.633 ----- -1.342 -3.950 0.118 RESID 92 (I): 2.369 -0.189 ----- -3.044 -2.599 -0.380 RESID 93 (V): 4.170 ----- ----- ----- -5.492 0.320 RESID 94 (D): 0.913 ----- ----- ----- -1.368 0.362 RESID 95 (W): -0.262 ----- ----- ----- ----- -0.110 RESID 98 (K): 0.430 -0.193 ----- 0.205 ----- 0.212 RESID 99 (A): ----- -0.470 ----- -0.661 -6.126 ----- RESID 100 (E): -3.260 -0.414 ----- -1.010 ----- -0.289 RESID 104 (Y): 6.632 ----- ----- ----- ----- 0.161 RESID 105 (F): -3.320 0.217 ----- -4.085 -4.861 -0.067 RESID 108 (K): 0.841 ----- ----- ----- ----- 0.778 RESID 110 (Y): -6.096 0.779 ----- -4.610 ----- -0.658 RESID 111 (A): -3.229 -0.070 ----- -2.701 -3.745 0.103 RESID 112 (F): -1.274 -0.063 ----- -4.148 -3.383 0.880 RESID 113 (L): -2.482 -0.416 ----- -5.552 -4.689 0.139 RESID 114 (L): 0.851 ----- ----- ----- -6.399 0.185 RESID 115 (F): 4.857 0.332 ----- -1.369 -6.608 -0.078 RESID 116 (Q): 2.739 -0.587 ----- -1.263 -3.828 -0.999 RESID 117 (D): -3.306 0.232 ----- -4.276 -0.610 0.556 RESID 118 (E): 7.164 -0.519 ----- 0.769 ----- 0.671 RESID 119 (S): 2.762 ----- ----- ----- -3.178 0.993 RESID 120 (S): 2.704 -0.250 ----- -1.853 -2.808 -0.434 RESID 121 (V): 3.656 0.770 ----- -6.153 -3.188 -0.351 RESID 122 (Q): -2.998 -0.348 ----- -3.126 -2.486 -0.546 RESID 123 (A): -1.396 -0.024 ----- -2.802 -3.654 -0.310 RESID 124 (L): 5.681 0.062 ----- -2.765 -3.676 0.138 RESID 125 (I): 3.700 -0.605 ----- 0.228 -3.576 0.766 RESID 126 (D): -2.291 -0.236 ----- -1.994 -4.182 0.545 RESID 127 (A): -0.978 -0.132 ----- -2.491 -1.054 -0.149 RESID 128 (C): -0.519 -0.373 ----- 1.871 -4.287 0.095 RESID 129 (I): 1.837 -0.206 ----- -3.361 -2.337 0.200 RESID 130 (E): 7.560 0.241 ----- -3.312 -5.091 0.137 RESID 131 (E): 6.459 -0.049 ----- -2.517 -0.924 0.495 RESID 132 (D): ----- -0.030 ----- -4.156 -3.928 ----- RESID 133 (G): 0.414 ----- ----- -2.711 ----- 0.090 RESID 134 (K): 4.267 -0.262 ----- -2.600 ----- 0.373 RESID 135 (L): 4.447 -0.133 ----- -2.346 -4.351 -0.344 RESID 136 (Y): -0.011 0.404 ----- -3.954 -3.060 0.511 RESID 137 (L): 1.932 ----- ----- ----- -3.153 -0.523 RESID 138 (C): -2.866 0.679 ----- -2.464 -1.712 -0.493 RESID 139 (V): -1.235 0.035 ----- -3.546 ----- 0.700 RESID 140 (S): -1.366 0.670 ----- -3.833 -0.791 -0.135 RESID 141 (S): 3.196 ----- ----- ----- ----- 1.173 RESID 142 (P): ----- -0.127 ----- -2.744 ----- ----- RESID 143 (T): -8.841 -0.065 ----- -3.991 -1.260 -0.450 RESID 144 (I): 5.061 0.130 ----- -3.642 -3.224 -0.167 RESID 145 (K): 6.246 0.674 ----- -8.380 -1.802 0.148 RESID 146 (D): 6.411 -0.928 ----- -1.299 -6.228 0.419 RESID 147 (K): 0.714 ----- ----- ----- ----- 1.086 RESID 148 (P): ----- ----- ----- ----- -4.410 ----- RESID 149 (V): 2.354 0.694 ----- -3.599 -5.031 0.094 RESID 150 (Q): -1.318 ----- ----- ----- -4.331 0.496 RESID 151 (I): 8.810 ----- ----- ----- -7.429 0.014 RESID 152 (R): 0.411 0.433 ----- -3.431 ----- 0.750 RESID 153 (P): ----- 0.919 ----- -4.263 -1.551 ----- RESID 154 (W): -0.423 0.424 ----- -3.558 ----- 2.647 RESID 155 (N): 8.723 -0.411 ----- -2.305 -5.136 0.704 RESID 156 (L): 1.403 -0.492 ----- -1.841 -3.678 -0.427 RESID 157 (S): -2.381 -0.170 ----- -2.982 -3.431 0.417 RESID 158 (D): -1.290 0.022 ----- -2.107 -5.066 0.019 RESID 159 (S): -3.406 0.121 ----- -4.135 -2.849 -0.901 RESID 160 (D): 3.996 0.288 ----- -1.765 -1.050 -0.092 RESID 161 (F): 2.255 ----- ----- ----- -4.728 -0.090 RESID 162 (V): 10.097 -0.610 ----- -1.282 -6.798 -0.021 RESID 163 (M): 7.685 -0.571 ----- -1.863 -2.209 -0.944 RESID 164 (D): -3.493 ----- ----- ----- -3.977 -0.172 RESID 166 (S): 2.489 0.396 ----- -2.069 ----- -0.190 RESID 167 (Q): 1.385 ----- ----- ----- -2.130 -0.944 RESID 168 (P): ----- -0.114 ----- -4.502 -3.477 ----- RESID 169 (L): 2.995 -0.747 ----- -1.942 -7.685 0.079 RESID 170 (D): 5.741 0.017 ----- -5.398 -3.760 0.008 RESID 171 (P): ----- -0.057 ----- -2.602 ----- ----- RESID 172 (R): -1.059 -0.030 ----- -1.717 -2.857 -0.188 RESID 173 (K): -0.067 -0.598 ----- -2.691 -3.376 -0.231 RESID 174 (T): 0.082 0.465 ----- -4.048 -5.634 -0.075 RESID 175 (I): -5.721 0.341 ----- -2.979 -5.218 0.272 RESID 176 (F): -3.509 -0.056 ----- -1.761 -4.479 0.631 RESID 177 (V): 7.656 ----- ----- ----- -5.519 0.243 RESID 178 (G): 3.080 ----- ----- -2.197 ----- 0.500 RESID 179 (G): 4.509 ----- ----- -2.319 ----- -0.496 RESID 180 (V): 2.011 -0.740 ----- -2.688 -1.965 -0.885 RESID 184 (L): 6.089 -0.521 ----- -1.227 -1.909 -0.089 RESID 185 (R): 2.500 0.635 ----- -4.255 ----- 0.613 RESID 186 (A): -4.490 -0.495 ----- -1.023 -4.319 0.498 RESID 187 (V): -2.613 -0.369 ----- -6.187 -3.994 0.933 RESID 188 (E): 2.245 -0.427 ----- -3.333 ----- -1.563 RESID 189 (L): -1.700 -0.368 ----- -2.941 -4.115 -0.345 RESID 190 (A): -2.921 -0.454 ----- -2.243 -3.268 0.595 RESID 191 (M): -1.905 -0.342 ----- -2.066 -3.174 0.280 RESID 192 (I): 0.218 -0.258 ----- -2.606 -2.038 0.676 RESID 193 (M): -1.588 -0.074 ----- -2.828 -2.947 0.051 RESID 194 (D): 3.905 -0.601 ----- -0.384 -1.351 1.045 RESID 195 (R): 0.702 -0.364 ----- -1.202 -3.814 0.367 RESID 196 (L): -0.909 -0.388 ----- -1.370 -3.531 -0.509 RESID 197 (Y): -2.915 0.239 ----- -1.711 0.291 0.278 RESID 198 (G): 2.870 ----- ----- -3.382 ----- 0.441 RESID 199 (G): -9.161 ----- ----- -0.415 ----- -0.651 RESID 200 (V): -1.264 -0.537 ----- 0.174 ----- 0.134 RESID 201 (C): -3.210 0.275 ----- -5.776 -3.531 0.699 RESID 202 (Y): 7.028 0.398 ----- -2.952 -2.063 0.206 RESID 203 (A): 3.639 ----- ----- ----- -1.706 0.012 RESID 204 (G): 0.699 ----- ----- -4.365 ----- 0.524 RESID 205 (I): 3.610 -0.988 ----- -4.011 -3.479 0.341 RESID 206 (D): 4.164 ----- ----- ----- -4.336 0.154 RESID 207 (T): -2.529 ----- ----- ----- -3.600 0.071 RESID 208 (D): 1.522 ----- ----- ----- -5.654 1.014 RESID 209 (P): ----- -0.058 ----- -2.765 ----- ----- RESID 210 (E): -0.863 0.053 ----- -3.159 -2.007 -0.666 RESID 211 (L): 0.857 -0.088 ----- -2.681 ----- 2.077 RESID 212 (K): 3.210 0.163 ----- -4.056 ----- 0.295 RESID 213 (Y): 3.194 ----- ----- ----- ----- -0.146 RESID 214 (P): ----- -0.099 ----- -1.039 ----- ----- RESID 215 (K): -0.372 0.103 ----- -2.114 -2.199 0.331 RESID 216 (G): 2.144 ----- ----- -2.814 ----- -0.075 RESID 217 (A): -0.029 0.499 ----- -2.433 -1.355 0.252 RESID 218 (G): -1.248 ----- ----- -0.843 ----- 0.587 RESID 219 (R): 1.563 0.418 ----- -3.109 -1.837 0.332 RESID 220 (V): -1.795 ----- ----- ----- -4.440 -0.185 RESID 221 (A): 4.111 -0.043 ----- -2.467 -3.571 0.461 RESID 222 (F): 2.347 0.593 ----- -2.960 -2.842 0.015 RESID 223 (S): -1.321 -0.035 ----- -3.983 -2.652 1.596 RESID 224 (N): -1.949 0.002 ----- -3.656 -2.026 -0.590 RESID 226 (Q): -0.735 -0.221 ----- -1.456 -3.488 -0.233 RESID 227 (S): 4.150 -0.071 ----- -0.849 ----- 0.767 RESID 228 (Y): -3.570 -0.608 ----- -2.992 -3.414 -0.920 RESID 229 (I): 3.987 -0.079 ----- -3.340 -3.720 1.030 RESID 230 (A): 4.643 -0.320 ----- -1.794 -3.704 0.474 RESID 231 (A): 1.984 -0.674 ----- -1.982 -4.215 0.031 RESID 232 (I): -1.705 -0.678 ----- -0.408 -3.457 0.492 RESID 233 (S): 0.547 -0.117 ----- -1.654 -3.912 0.152 RESID 234 (A): 1.358 -0.116 ----- -1.341 -4.779 -0.017 RESID 235 (R): -5.021 -0.146 ----- -0.258 -3.878 -1.063 RESID 236 (F): 0.663 0.318 ----- -3.249 -3.048 0.836 RESID 237 (V): 0.614 -0.103 ----- -3.257 0.578 0.619 RESID 238 (Q): 6.116 -0.144 ----- -3.486 -5.073 0.597 RESID 239 (L): 7.012 -0.372 ----- -2.439 -2.974 0.558 RESID 240 (Q): 5.063 0.563 ----- -4.347 -2.372 0.150 RESID 241 (H): 3.929 -0.221 ----- -2.049 -1.156 -0.275 RESID 243 (E): ----- 0.341 ----- -4.185 ----- ----- RESID 244 (I): 4.377 ----- ----- ----- -5.803 0.874 RESID 245 (D): 1.599 0.410 ----- -3.193 -4.589 0.152 RESID 246 (K): 1.991 -0.078 ----- -3.389 -2.519 0.401 RESID 247 (R): 9.397 -0.023 ----- -2.096 -5.388 0.156 RESID 248 (V): 2.059 0.506 ----- -5.087 -6.049 0.299 RESID 249 (E): -3.783 0.285 ----- -3.217 -1.801 0.000 RESID 250 (V): 1.892 -0.003 ----- -2.642 -3.085 0.559 RESID 251 (K): 4.424 0.079 ----- -2.931 -1.148 -0.021 RESID 252 (P): ----- 0.006 ----- -2.393 -2.458 ----- RESID 253 (Y): -2.686 0.058 ----- -1.600 -0.855 0.534 RESID 254 (V): ----- 0.209 ----- -4.900 -1.004 ----- DATA CS_STAT_INFO N RMS: 3.787 ppm Count: 166 Average Difference: -1.198 +/- 3.604 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 160 Average Difference: 0.050 +/- 0.414 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: 3.074 ppm Count: 150 Average Difference: 2.680 +/- 1.511 ppm DATA CS_STAT_INFO CB RMS: 3.696 ppm Count: 140 Average Difference: 3.318 +/- 1.634 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 166 Average Difference: -0.164 +/- 0.603 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.468 35.468 39.386 -3.918 RESID 58 (E): N 120.363 120.363 121.287 -0.924 RESID 58 (E): H 8.395 8.395 8.618 -0.223 RESID 59 (R): N 122.663 122.663 120.046 2.617 RESID 59 (R): H 8.325 8.325 8.485 -0.160 RESID 60 (V): N 123.499 123.499 116.003 7.496 RESID 60 (V): HA 4.104 4.104 4.440 -0.336 RESID 60 (V): CA 58.633 58.633 60.578 -1.945 RESID 60 (V): CB 29.469 29.469 34.173 -4.704 RESID 60 (V): H 8.178 8.178 7.440 0.738 RESID 61 (E): N 125.053 125.053 121.926 3.127 RESID 61 (E): HA 4.227 4.227 4.595 -0.368 RESID 61 (E): CA 53.560 53.560 55.615 -2.055 RESID 61 (E): CB 27.328 27.328 30.442 -3.114 RESID 61 (E): H 8.409 8.409 8.507 -0.098 RESID 62 (R): CB 30.083 30.083 32.358 -2.275 RESID 63 (Y): N 119.617 119.617 117.108 2.509 RESID 63 (Y): HA 5.614 5.614 4.985 0.629 RESID 63 (Y): CA 53.400 53.400 58.159 -4.759 RESID 63 (Y): CB 39.590 39.590 41.917 -2.327 RESID 63 (Y): H 8.834 8.834 8.218 0.616 RESID 64 (S): N 111.147 111.147 114.153 -3.006 RESID 64 (S): H 8.671 8.671 8.724 -0.053 RESID 65 (R): N 126.377 126.377 117.966 8.411 RESID 65 (R): HA 4.164 4.164 3.894 0.270 RESID 65 (R): CA 56.006 56.006 57.580 -1.574 RESID 65 (R): CB 27.010 27.010 27.154 -0.144 RESID 65 (R): H 8.962 8.962 8.740 0.222 RESID 66 (K): N 120.363 120.363 114.433 5.930 RESID 66 (K): HA 5.252 5.252 5.222 0.030 RESID 66 (K): CA 51.494 51.494 54.291 -2.797 RESID 66 (K): H 8.277 8.277 7.409 0.868 RESID 67 (V): N 127.169 127.169 119.230 7.939 RESID 67 (V): HA 4.381 4.381 4.578 -0.197 RESID 67 (V): CA 57.844 57.844 61.215 -3.371 RESID 67 (V): CB 32.834 32.834 36.204 -3.370 RESID 67 (V): H 9.393 9.393 8.214 1.179 RESID 68 (F): N 127.439 127.439 128.453 -1.014 RESID 68 (F): CB 37.094 37.094 42.007 -4.913 RESID 68 (F): H 7.479 7.479 8.731 -1.252 RESID 69 (V): N 126.365 126.365 127.017 -0.652 RESID 69 (V): HA 5.053 5.053 4.550 0.503 RESID 69 (V): CA 56.056 56.056 59.019 -2.963 RESID 69 (V): CB 30.388 30.388 34.688 -4.300 RESID 69 (V): H 7.950 7.950 8.261 -0.310 RESID 70 (G): N 109.507 109.507 114.882 -5.375 RESID 70 (G): H 8.748 8.748 8.115 0.633 RESID 71 (G): N 110.130 110.130 108.406 1.724 RESID 71 (G): CA 42.756 42.756 45.524 -2.768 RESID 71 (G): H 7.877 7.877 8.305 -0.428 RESID 72 (L): HA 3.982 3.982 4.153 -0.171 RESID 72 (L): CA 50.088 50.088 54.244 -4.156 RESID 74 (P): HA 4.334 4.334 4.263 0.071 RESID 74 (P): CA 60.614 60.614 63.535 -2.921 RESID 75 (D): N 114.536 114.536 117.250 -2.714 RESID 75 (D): HA 3.994 3.994 5.076 -1.082 RESID 75 (D): CA 48.860 48.860 54.144 -5.284 RESID 75 (D): CB 35.751 35.751 41.646 -5.895 RESID 75 (D): H 8.300 8.300 8.290 0.010 RESID 76 (I): N 118.839 118.839 116.062 2.777 RESID 76 (I): CB 38.025 38.025 41.264 -3.240 RESID 76 (I): H 6.946 6.946 7.316 -0.370 RESID 77 (D): N 124.806 124.806 118.137 6.669 RESID 77 (D): HA 4.970 4.970 4.766 0.204 RESID 77 (D): CA 48.440 48.440 52.904 -4.464 RESID 77 (D): CB 39.635 39.635 42.983 -3.348 RESID 77 (D): H 8.119 8.119 8.360 -0.241 RESID 78 (E): N 117.942 117.942 119.181 -1.239 RESID 78 (E): HA 3.865 3.865 4.133 -0.268 RESID 78 (E): CA 57.450 57.450 60.091 -2.641 RESID 78 (E): CB 29.787 29.787 29.659 0.128 RESID 78 (E): H 8.607 8.607 9.123 -0.516 RESID 79 (D): N 122.190 122.190 118.907 3.283 RESID 79 (D): HA 4.441 4.441 4.506 -0.065 RESID 79 (D): CA 54.640 54.640 57.350 -2.710 RESID 79 (D): CB 36.730 36.730 41.191 -4.462 RESID 79 (D): H 8.580 8.580 8.821 -0.241 RESID 80 (E): N 123.463 123.463 119.926 3.537 RESID 80 (E): HA 4.251 4.251 4.253 -0.002 RESID 80 (E): CA 55.610 55.610 58.713 -3.103 RESID 80 (E): CB 26.515 26.515 29.715 -3.200 RESID 80 (E): H 8.601 8.601 7.918 0.683 RESID 81 (I): N 122.290 122.290 119.675 2.615 RESID 81 (I): HA 3.592 3.592 4.000 -0.408 RESID 81 (I): CA 63.689 63.689 65.016 -1.327 RESID 81 (I): CB 35.100 35.100 38.067 -2.967 RESID 81 (I): H 8.857 8.857 7.695 1.162 RESID 82 (T): N 116.051 116.051 115.606 0.445 RESID 82 (T): HA 3.669 3.669 4.125 -0.456 RESID 82 (T): CA 65.000 65.000 66.615 -1.615 RESID 82 (T): CB 65.353 65.353 68.397 -3.045 RESID 82 (T): H 8.528 8.528 8.040 0.488 RESID 83 (A): N 121.471 121.471 121.292 0.179 RESID 83 (A): HA 4.019 4.019 4.541 -0.522 RESID 83 (A): CA 51.995 51.995 53.685 -1.690 RESID 83 (A): CB 15.133 15.133 18.365 -3.232 RESID 83 (A): H 8.349 8.349 7.472 0.877 RESID 84 (S): N 113.400 113.400 114.909 -1.509 RESID 84 (S): HA 4.223 4.223 4.188 0.035 RESID 84 (S): CA 58.724 58.724 60.946 -2.222 RESID 84 (S): CB 60.389 60.389 63.912 -3.523 RESID 84 (S): H 7.833 7.833 7.644 0.189 RESID 85 (F): N 114.599 114.599 115.703 -1.104 RESID 85 (F): HA 4.963 4.963 5.012 -0.049 RESID 85 (F): CA 55.880 55.880 57.447 -1.567 RESID 85 (F): CB 38.832 38.832 40.148 -1.316 RESID 85 (F): H 7.496 7.496 7.638 -0.142 RESID 86 (R): N 121.909 121.909 121.423 0.486 RESID 86 (R): CB 25.880 25.880 29.816 -3.936 RESID 86 (R): H 8.271 8.271 7.976 0.295 RESID 87 (R): N 117.880 117.880 117.544 0.336 RESID 87 (R): HA 4.050 4.050 4.084 -0.034 RESID 87 (R): CA 54.220 54.220 58.044 -3.824 RESID 87 (R): CB 25.306 25.306 29.008 -3.702 RESID 87 (R): H 7.910 7.910 8.070 -0.160 RESID 88 (F): N 118.900 118.900 118.700 0.200 RESID 88 (F): HA 4.562 4.562 4.717 -0.155 RESID 88 (F): CA 55.800 55.800 57.362 -1.562 RESID 88 (F): CB 35.200 35.200 38.764 -3.564 RESID 88 (F): H 7.683 7.683 7.709 -0.026 RESID 89 (G): N 110.827 110.827 108.184 2.643 RESID 89 (G): CA 41.556 41.556 44.204 -2.648 RESID 89 (G): H 7.753 7.753 7.503 0.250 RESID 90 (P): HA 4.343 4.343 4.521 -0.178 RESID 90 (P): CA 60.550 60.550 63.059 -2.509 RESID 90 (P): CB 29.152 29.152 32.093 -2.941 RESID 91 (L): N 121.283 121.283 117.490 3.793 RESID 91 (L): HA 5.067 5.067 4.682 0.385 RESID 91 (L): CA 52.156 52.156 53.570 -1.414 RESID 91 (L): CB 40.629 40.629 44.490 -3.861 RESID 91 (L): H 8.126 8.126 7.879 0.247 RESID 92 (I): N 116.247 116.247 115.276 0.971 RESID 92 (I): HA 4.364 4.364 4.493 -0.129 RESID 92 (I): CA 56.826 56.826 59.596 -2.771 RESID 92 (I): CB 38.677 38.677 41.623 -2.946 RESID 92 (I): H 7.710 7.710 7.813 -0.103 RESID 93 (V): N 123.750 123.750 120.897 2.853 RESID 93 (V): CB 30.370 30.370 35.633 -5.263 RESID 93 (V): H 8.546 8.546 8.451 0.095 RESID 94 (D): N 125.735 125.735 125.354 0.381 RESID 94 (D): CB 43.406 43.406 44.949 -1.543 RESID 94 (D): H 9.225 9.225 9.088 0.137 RESID 95 (W): N 117.467 117.467 117.147 0.320 RESID 95 (W): H 7.707 7.707 7.654 0.053 RESID 98 (K): N 123.557 123.557 122.580 0.977 RESID 98 (K): HA 3.705 3.705 3.997 -0.292 RESID 98 (K): CA 57.056 57.056 56.854 0.202 RESID 98 (K): H 7.822 7.822 7.557 0.265 RESID 99 (A): HA 4.117 4.117 4.638 -0.521 RESID 99 (A): CA 50.970 50.970 51.733 -0.763 RESID 99 (A): CB 15.188 15.188 20.478 -5.290 RESID 100 (E): N 116.700 116.700 119.941 -3.241 RESID 100 (E): HA 4.198 4.198 4.523 -0.325 RESID 100 (E): CA 54.314 54.314 55.992 -1.678 RESID 100 (E): H 8.119 8.119 8.413 -0.294 RESID 104 (Y): N 122.500 122.500 119.207 3.293 RESID 104 (Y): H 8.486 8.486 7.655 0.831 RESID 105 (F): N 118.022 118.022 123.550 -5.528 RESID 105 (F): HA 5.030 5.030 4.885 0.145 RESID 105 (F): CA 50.300 50.300 55.603 -5.303 RESID 105 (F): CB 37.016 37.016 41.596 -4.580 RESID 105 (F): H 7.588 7.588 8.631 -1.043 RESID 108 (K): N 117.363 117.363 119.260 -1.897 RESID 108 (K): H 8.111 8.111 8.165 -0.054 RESID 110 (Y): N 115.171 115.171 116.331 -1.160 RESID 110 (Y): HA 5.311 5.311 3.956 1.355 RESID 110 (Y): CA 51.644 51.644 59.093 -7.449 RESID 110 (Y): H 7.051 7.051 6.643 0.408 RESID 111 (A): N 118.700 118.700 119.415 -0.715 RESID 111 (A): HA 4.326 4.326 4.664 -0.338 RESID 111 (A): CA 47.220 47.220 51.023 -3.804 RESID 111 (A): CB 19.236 19.236 23.211 -3.975 RESID 111 (A): H 8.436 8.436 7.804 0.632 RESID 112 (F): N 114.117 114.117 114.712 -0.595 RESID 112 (F): HA 5.427 5.427 5.359 0.068 RESID 112 (F): CA 52.500 52.500 57.062 -4.562 RESID 112 (F): CB 38.500 38.500 43.041 -4.541 RESID 112 (F): H 9.209 9.209 8.368 0.841 RESID 113 (L): N 120.873 120.873 121.317 -0.444 RESID 113 (L): HA 4.370 4.370 5.286 -0.916 RESID 113 (L): CA 49.200 49.200 54.014 -4.814 RESID 113 (L): CB 38.310 38.310 44.446 -6.136 RESID 113 (L): H 9.245 9.245 9.230 0.015 RESID 114 (L): N 124.400 124.400 121.313 3.087 RESID 114 (L): CB 37.230 37.230 43.954 -6.724 RESID 114 (L): H 8.883 8.883 8.872 0.011 RESID 115 (F): N 124.600 124.600 120.496 4.104 RESID 115 (F): HA 5.162 5.162 4.851 0.311 RESID 115 (F): CA 56.500 56.500 57.448 -0.948 RESID 115 (F): CB 36.456 36.456 43.365 -6.909 RESID 115 (F): H 8.607 8.607 8.015 0.592 RESID 116 (Q): N 121.736 121.736 118.599 3.137 RESID 116 (Q): HA 3.997 3.997 4.479 -0.482 RESID 116 (Q): CA 55.601 55.601 56.484 -0.883 RESID 116 (Q): CB 26.912 26.912 30.043 -3.131 RESID 116 (Q): H 8.183 8.183 9.088 -0.905 RESID 117 (D): N 117.409 117.409 119.111 -1.702 RESID 117 (D): HA 5.042 5.042 4.850 0.192 RESID 117 (D): CA 49.600 49.600 53.059 -3.459 RESID 117 (D): CB 41.779 41.779 42.648 -0.869 RESID 117 (D): H 8.982 8.982 8.245 0.737 RESID 118 (E): N 125.844 125.844 122.241 3.603 RESID 118 (E): HA 3.825 3.825 4.426 -0.601 RESID 118 (E): CA 57.140 57.140 57.004 0.136 RESID 118 (E): H 9.323 9.323 8.852 0.471 RESID 119 (S): N 115.927 115.927 113.453 2.474 RESID 119 (S): CB 60.690 60.690 64.066 -3.376 RESID 119 (S): H 8.950 8.950 8.748 0.202 RESID 120 (S): N 119.663 119.663 118.642 1.021 RESID 120 (S): HA 4.149 4.149 4.287 -0.138 RESID 120 (S): CA 58.700 58.700 61.615 -2.915 RESID 120 (S): CB 60.644 60.644 63.310 -2.666 RESID 120 (S): H 7.714 7.714 7.949 -0.235 RESID 121 (V): N 120.000 120.000 116.691 3.309 RESID 121 (V): HA 4.155 4.155 3.126 1.029 RESID 121 (V): CA 58.606 58.606 64.708 -6.102 RESID 121 (V): CB 27.800 27.800 30.925 -3.125 RESID 121 (V): H 7.434 7.434 7.466 -0.032 RESID 122 (Q): N 117.037 117.037 119.115 -2.078 RESID 122 (Q): HA 3.693 3.693 3.944 -0.251 RESID 122 (Q): CA 55.360 55.360 57.788 -2.428 RESID 122 (Q): CB 25.100 25.100 28.000 -2.900 RESID 122 (Q): H 7.202 7.202 7.148 0.054 RESID 123 (A): N 120.136 120.136 122.009 -1.873 RESID 123 (A): HA 4.127 4.127 4.157 -0.030 RESID 123 (A): CA 51.920 51.920 54.771 -2.851 RESID 123 (A): CB 15.072 15.072 18.451 -3.379 RESID 123 (A): H 7.235 7.235 7.470 -0.235 RESID 124 (L): N 120.600 120.600 114.074 6.526 RESID 124 (L): HA 2.672 2.672 3.192 -0.520 RESID 124 (L): CA 54.105 54.105 56.793 -2.688 RESID 124 (L): CB 37.712 37.712 41.032 -3.320 RESID 124 (L): H 7.532 7.532 7.122 0.410 RESID 125 (I): N 120.369 120.369 116.412 3.957 RESID 125 (I): HA 3.446 3.446 4.003 -0.557 RESID 125 (I): CA 62.644 62.644 62.302 0.342 RESID 125 (I): CB 34.600 34.600 38.248 -3.648 RESID 125 (I): H 8.089 8.089 7.141 0.948 RESID 126 (D): N 118.733 118.733 119.966 -1.233 RESID 126 (D): HA 4.359 4.359 4.664 -0.305 RESID 126 (D): CA 53.444 53.444 54.629 -1.185 RESID 126 (D): CB 37.500 37.500 42.324 -4.824 RESID 126 (D): H 8.172 8.172 7.566 0.606 RESID 127 (A): N 120.815 120.815 122.757 -1.942 RESID 127 (A): HA 4.473 4.473 4.636 -0.163 RESID 127 (A): CA 49.200 49.200 51.674 -2.474 RESID 127 (A): CB 17.602 17.602 18.692 -1.090 RESID 127 (A): H 7.514 7.514 7.709 -0.195 RESID 128 (C): N 116.900 116.900 117.316 -0.416 RESID 128 (C): HA 4.559 4.559 4.775 -0.216 RESID 128 (C): CA 58.550 58.550 56.312 2.238 RESID 128 (C): CB 26.751 26.751 30.811 -4.060 RESID 128 (C): H 7.384 7.384 7.372 0.012 RESID 129 (I): N 121.600 121.600 120.109 1.491 RESID 129 (I): HA 4.309 4.309 4.454 -0.145 RESID 129 (I): CA 57.200 57.200 61.213 -4.013 RESID 129 (I): CB 36.637 36.637 38.724 -2.087 RESID 129 (I): H 9.127 9.127 8.881 0.246 RESID 130 (E): N 127.148 127.148 121.326 5.822 RESID 130 (E): HA 5.464 5.464 5.210 0.254 RESID 130 (E): CA 51.462 51.462 54.101 -2.639 RESID 130 (E): CB 28.314 28.314 33.139 -4.825 RESID 130 (E): H 8.508 8.508 8.451 0.057 RESID 131 (E): N 127.311 127.311 119.563 7.748 RESID 131 (E): HA 4.571 4.571 4.566 0.005 RESID 131 (E): CA 52.800 52.800 55.483 -2.683 RESID 131 (E): CB 29.552 29.552 29.180 0.372 RESID 131 (E): H 9.245 9.245 8.695 0.550 RESID 132 (D): HA 4.324 4.324 4.405 -0.081 RESID 132 (D): CA 52.216 52.216 55.156 -2.940 RESID 132 (D): CB 36.975 36.975 40.561 -3.586 RESID 133 (G): N 104.248 104.248 103.001 1.247 RESID 133 (G): CA 42.443 42.443 44.991 -2.548 RESID 133 (G): H 8.909 8.909 8.009 0.900 RESID 134 (K): N 122.392 122.392 119.411 2.981 RESID 134 (K): HA 4.450 4.450 4.705 -0.255 RESID 134 (K): CA 51.844 51.844 54.601 -2.757 RESID 134 (K): H 7.931 7.931 7.383 0.548 RESID 135 (L): N 121.990 121.990 117.746 4.244 RESID 135 (L): HA 5.127 5.127 5.305 -0.178 RESID 135 (L): CA 50.294 50.294 52.596 -2.302 RESID 135 (L): CB 40.538 40.538 44.868 -4.330 RESID 135 (L): H 8.178 8.178 7.969 0.209 RESID 136 (Y): N 117.324 117.324 117.383 -0.059 RESID 136 (Y): HA 5.830 5.830 5.454 0.376 RESID 136 (Y): CA 53.600 53.600 57.340 -3.740 RESID 136 (Y): CB 40.320 40.320 43.155 -2.835 RESID 136 (Y): H 9.047 9.047 8.375 0.672 RESID 137 (L): N 122.045 122.045 119.646 2.399 RESID 137 (L): CB 43.737 43.737 46.907 -3.170 RESID 137 (L): H 8.794 8.794 9.254 -0.460 RESID 138 (C): N 121.348 121.348 120.281 1.067 RESID 138 (C): HA 5.147 5.147 4.539 0.608 RESID 138 (C): CA 56.522 56.522 57.988 -1.466 RESID 138 (C): CB 25.346 25.346 27.409 -2.062 RESID 138 (C): H 8.407 8.407 8.566 -0.159 RESID 139 (V): N 117.725 117.725 119.537 -1.812 RESID 139 (V): HA 4.510 4.510 4.574 -0.064 RESID 139 (V): CA 56.660 56.660 59.751 -3.091 RESID 139 (V): H 8.569 8.569 7.875 0.694 RESID 140 (S): N 115.876 115.876 117.355 -1.479 RESID 140 (S): HA 5.462 5.462 4.739 0.723 RESID 140 (S): CA 54.160 54.160 58.290 -4.130 RESID 140 (S): CB 63.074 63.074 64.230 -1.156 RESID 140 (S): H 8.381 8.381 8.639 -0.258 RESID 141 (S): N 122.830 122.830 116.239 6.591 RESID 141 (S): H 9.421 9.421 8.386 1.035 RESID 142 (P): HA 4.274 4.274 4.735 -0.461 RESID 142 (P): CA 62.400 62.400 64.345 -1.945 RESID 143 (T): N 103.085 103.085 112.906 -9.821 RESID 143 (T): HA 4.402 4.402 4.249 0.153 RESID 143 (T): CA 58.600 58.600 64.033 -5.433 RESID 143 (T): CB 67.656 67.656 69.060 -1.404 RESID 143 (T): H 7.621 7.621 8.246 -0.625 RESID 144 (I): N 125.180 125.180 118.009 7.171 RESID 144 (I): HA 4.304 4.304 4.535 -0.231 RESID 144 (I): CA 57.040 57.040 58.626 -1.586 RESID 144 (I): CB 36.000 36.000 40.737 -4.737 RESID 144 (I): H 7.588 7.588 7.263 0.325 RESID 145 (K): N 125.600 125.600 118.573 7.027 RESID 145 (K): HA 4.526 4.526 4.224 0.302 RESID 145 (K): CA 51.000 51.000 57.305 -6.305 RESID 145 (K): CB 29.939 29.939 33.209 -3.270 RESID 145 (K): H 8.381 8.381 8.337 0.044 RESID 146 (D): N 123.190 123.190 117.976 5.214 RESID 146 (D): HA 3.844 3.844 4.652 -0.808 RESID 146 (D): CA 52.156 52.156 54.104 -1.948 RESID 146 (D): CB 36.184 36.184 43.170 -6.986 RESID 146 (D): H 8.848 8.848 7.658 1.190 RESID 147 (K): N 122.837 122.837 122.570 0.267 RESID 147 (K): H 8.767 8.767 8.225 0.542 RESID 148 (P): CB 28.212 28.212 31.533 -3.321 RESID 149 (V): N 124.051 124.051 125.341 -1.290 RESID 149 (V): HA 5.130 5.130 4.258 0.872 RESID 149 (V): CA 56.522 56.522 61.222 -4.700 RESID 149 (V): CB 29.926 29.926 34.175 -4.250 RESID 149 (V): H 9.184 9.184 8.935 0.249 RESID 150 (Q): N 124.542 124.542 127.380 -2.838 RESID 150 (Q): CB 26.000 26.000 30.581 -4.581 RESID 150 (Q): H 8.712 8.712 8.578 0.134 RESID 151 (I): N 128.463 128.463 123.054 5.409 RESID 151 (I): CB 34.800 34.800 41.756 -6.956 RESID 151 (I): H 8.605 8.605 8.455 0.150 RESID 152 (R): N 125.470 125.470 123.447 2.023 RESID 152 (R): HA 5.306 5.306 4.928 0.378 RESID 152 (R): CA 49.760 49.760 53.851 -4.091 RESID 152 (R): H 9.426 9.426 8.568 0.858 RESID 153 (P): HA 5.169 5.169 4.491 0.678 RESID 153 (P): CA 58.800 58.800 62.611 -3.811 RESID 153 (P): CB 30.312 30.312 32.840 -2.528 RESID 154 (W): N 124.495 124.495 122.733 1.762 RESID 154 (W): HA 5.136 5.136 4.841 0.295 RESID 154 (W): CA 53.100 53.100 56.048 -2.949 RESID 154 (W): H 10.817 10.817 8.116 2.701 RESID 155 (N): N 128.500 128.500 123.475 5.025 RESID 155 (N): HA 4.526 4.526 4.561 -0.035 RESID 155 (N): CA 49.280 49.280 54.497 -5.217 RESID 155 (N): CB 35.330 35.330 38.735 -3.405 RESID 155 (N): H 8.287 8.287 8.283 0.004 RESID 156 (L): N 124.100 124.100 111.692 12.408 RESID 156 (L): HA 4.241 4.241 4.730 -0.489 RESID 156 (L): CA 53.940 53.940 53.933 0.007 RESID 156 (L): CB 38.056 38.056 44.386 -6.330 RESID 156 (L): H 8.416 8.416 7.475 0.941 RESID 157 (S): N 112.800 112.800 113.805 -1.005 RESID 157 (S): HA 4.323 4.323 4.801 -0.478 RESID 157 (S): CA 57.180 57.180 58.366 -1.186 RESID 157 (S): CB 59.800 59.800 63.542 -3.742 RESID 157 (S): H 8.655 8.655 8.620 0.035 RESID 158 (D): N 119.308 119.308 121.075 -1.767 RESID 158 (D): HA 4.976 4.976 4.911 0.065 RESID 158 (D): CA 52.200 52.200 54.246 -2.046 RESID 158 (D): CB 37.330 37.330 40.336 -3.006 RESID 158 (D): H 7.825 7.825 8.554 -0.729 RESID 159 (S): N 111.663 111.663 115.387 -3.724 RESID 159 (S): HA 4.532 4.532 4.653 -0.121 RESID 159 (S): CA 57.400 57.400 60.565 -3.165 RESID 159 (S): CB 61.000 61.000 63.679 -2.679 RESID 159 (S): H 7.715 7.715 8.528 -0.813 RESID 160 (D): N 118.997 118.997 116.841 2.156 RESID 160 (D): HA 5.342 5.342 5.161 0.181 RESID 160 (D): CA 51.400 51.400 53.489 -2.089 RESID 160 (D): CB 43.560 43.560 44.365 -0.805 RESID 160 (D): H 7.428 7.428 7.609 -0.181 RESID 161 (F): N 120.784 120.784 118.623 2.161 RESID 161 (F): CB 38.388 38.388 43.140 -4.752 RESID 161 (F): H 8.805 8.805 8.652 0.153 RESID 162 (V): N 128.592 128.592 119.175 9.417 RESID 162 (V): HA 3.926 3.926 4.761 -0.835 RESID 162 (V): CA 58.800 58.800 59.766 -0.966 RESID 162 (V): CB 28.600 28.600 35.540 -6.940 RESID 162 (V): H 8.126 8.126 7.928 0.198 RESID 163 (M): N 127.730 127.730 120.804 6.926 RESID 163 (M): HA 3.923 3.923 4.805 -0.882 RESID 163 (M): CA 53.600 53.600 55.132 -1.532 RESID 163 (M): CB 31.680 31.680 33.599 -1.919 RESID 163 (M): H 7.323 7.323 8.535 -1.212 RESID 164 (D): N 116.137 116.137 119.747 -3.610 RESID 164 (D): CB 38.550 38.550 44.616 -6.066 RESID 164 (D): H 7.829 7.829 7.838 -0.009 RESID 166 (S): N 115.763 115.763 114.440 1.323 RESID 166 (S): HA 4.296 4.296 3.900 0.396 RESID 166 (S): CA 56.444 56.444 58.569 -2.125 RESID 166 (S): H 8.412 8.412 8.051 0.361 RESID 167 (Q): N 120.474 120.474 119.850 0.624 RESID 167 (Q): CB 26.384 26.384 28.460 -2.076 RESID 167 (Q): H 7.057 7.057 7.771 -0.714 RESID 168 (P): HA 4.298 4.298 4.327 -0.029 RESID 168 (P): CA 58.851 58.851 63.556 -4.705 RESID 168 (P): CB 29.022 29.022 32.130 -3.108 RESID 169 (L): N 122.858 122.858 124.020 -1.162 RESID 169 (L): HA 3.880 3.880 4.685 -0.805 RESID 169 (L): CA 51.825 51.825 53.930 -2.105 RESID 169 (L): CB 37.644 37.644 45.079 -7.435 RESID 169 (L): H 8.276 8.276 8.212 0.064 RESID 170 (D): N 125.147 125.147 124.899 0.248 RESID 170 (D): HA 5.034 5.034 5.066 -0.032 RESID 170 (D): CA 46.658 46.658 51.894 -5.236 RESID 170 (D): CB 39.500 39.500 43.315 -3.815 RESID 170 (D): H 8.526 8.526 8.237 0.289 RESID 171 (P): HA 4.185 4.185 4.569 -0.384 RESID 171 (P): CA 61.991 61.991 64.561 -2.570 RESID 172 (R): N 114.400 114.400 115.298 -0.898 RESID 172 (R): HA 4.151 4.151 4.120 0.031 RESID 172 (R): CA 54.264 54.264 57.359 -3.095 RESID 172 (R): CB 26.100 26.100 29.354 -3.254 RESID 172 (R): H 8.021 8.021 8.084 -0.063 RESID 173 (K): N 116.709 116.709 118.579 -1.870 RESID 173 (K): HA 3.399 3.399 4.146 -0.747 RESID 173 (K): CA 52.241 52.241 54.963 -2.722 RESID 173 (K): CB 30.412 30.412 33.278 -2.866 RESID 173 (K): H 7.503 7.503 7.561 -0.058 RESID 174 (T): N 116.000 116.000 115.571 0.429 RESID 174 (T): HA 5.575 5.575 5.087 0.488 RESID 174 (T): CA 58.370 58.370 62.067 -3.697 RESID 174 (T): CB 66.440 66.440 72.124 -5.684 RESID 174 (T): H 7.021 7.021 7.301 -0.280 RESID 175 (I): N 118.745 118.745 122.510 -3.765 RESID 175 (I): HA 5.235 5.235 5.005 0.230 RESID 175 (I): CA 56.456 56.456 59.134 -2.678 RESID 175 (I): CB 36.360 36.360 42.332 -5.972 RESID 175 (I): H 9.553 9.553 9.250 0.303 RESID 176 (F): N 123.502 123.502 128.243 -4.741 RESID 176 (F): HA 5.018 5.018 4.884 0.134 RESID 176 (F): CA 53.856 53.856 56.123 -2.267 RESID 176 (F): CB 38.872 38.872 41.565 -2.693 RESID 176 (F): H 9.532 9.532 9.097 0.435 RESID 177 (V): N 126.300 126.300 128.211 -1.911 RESID 177 (V): CB 29.400 29.400 31.117 -1.718 RESID 177 (V): H 8.203 8.203 8.287 -0.084 RESID 178 (G): N 113.435 113.435 111.491 1.944 RESID 178 (G): CA 41.712 41.712 43.636 -1.924 RESID 178 (G): H 9.187 9.187 7.856 1.331 RESID 179 (G): N 110.967 110.967 108.518 2.449 RESID 179 (G): CA 42.900 42.900 44.581 -1.681 RESID 179 (G): H 8.183 8.183 8.614 -0.431 RESID 180 (V): N 119.877 119.877 118.458 1.419 RESID 180 (V): HA 3.369 3.369 4.354 -0.985 RESID 180 (V): CA 57.674 57.674 59.491 -1.817 RESID 180 (V): CB 29.469 29.469 31.066 -1.597 RESID 180 (V): H 6.851 6.851 7.616 -0.765 RESID 184 (L): N 120.827 120.827 118.352 2.475 RESID 184 (L): HA 3.971 3.971 4.489 -0.518 RESID 184 (L): CA 53.100 53.100 54.562 -1.462 RESID 184 (L): CB 39.912 39.912 43.164 -3.252 RESID 184 (L): H 7.551 7.551 8.091 -0.540 RESID 185 (R): N 123.737 123.737 118.538 5.199 RESID 185 (R): HA 4.535 4.535 3.832 0.703 RESID 185 (R): CA 52.600 52.600 56.380 -3.780 RESID 185 (R): H 8.489 8.489 8.185 0.304 RESID 186 (A): N 125.300 125.300 127.191 -1.891 RESID 186 (A): HA 3.637 3.637 3.913 -0.276 RESID 186 (A): CA 53.700 53.700 55.253 -1.553 RESID 186 (A): CB 14.628 14.628 19.046 -4.418 RESID 186 (A): H 8.729 8.729 8.478 0.251 RESID 187 (V): N 115.513 115.513 118.364 -2.851 RESID 187 (V): HA 3.045 3.045 2.643 0.402 RESID 187 (V): CA 60.352 60.352 66.468 -6.116 RESID 187 (V): CB 27.370 27.370 31.374 -4.004 RESID 187 (V): H 8.821 8.821 7.952 0.869 RESID 188 (E): N 120.347 120.347 118.393 1.954 RESID 188 (E): HA 3.681 3.681 4.033 -0.352 RESID 188 (E): CA 55.270 55.270 58.495 -3.225 RESID 188 (E): H 6.242 6.242 7.590 -1.348 RESID 189 (L): N 119.337 119.337 120.985 -1.648 RESID 189 (L): HA 3.778 3.778 4.156 -0.378 RESID 189 (L): CA 54.688 54.688 57.607 -2.919 RESID 189 (L): CB 37.744 37.744 41.493 -3.749 RESID 189 (L): H 7.636 7.636 8.292 -0.656 RESID 190 (A): N 118.085 118.085 121.524 -3.439 RESID 190 (A): HA 3.663 3.663 3.948 -0.285 RESID 190 (A): CA 52.445 52.445 54.861 -2.416 RESID 190 (A): CB 15.400 15.400 18.436 -3.036 RESID 190 (A): H 8.230 8.230 7.877 0.353 RESID 191 (M): N 115.808 115.808 116.891 -1.083 RESID 191 (M): HA 3.965 3.965 4.169 -0.204 RESID 191 (M): CA 55.656 55.656 57.510 -1.854 RESID 191 (M): CB 28.888 28.888 31.958 -3.070 RESID 191 (M): H 7.938 7.938 7.411 0.527 RESID 192 (I): N 120.537 120.537 119.582 0.955 RESID 192 (I): HA 3.637 3.637 3.707 -0.070 RESID 192 (I): CA 62.175 62.175 64.648 -2.473 RESID 192 (I): CB 35.991 35.991 37.859 -1.868 RESID 192 (I): H 8.304 8.304 7.550 0.754 RESID 193 (M): N 115.619 115.619 117.482 -1.863 RESID 193 (M): HA 4.426 4.426 4.422 0.004 RESID 193 (M): CA 54.156 54.156 56.749 -2.593 RESID 193 (M): CB 28.556 28.556 31.340 -2.784 RESID 193 (M): H 7.742 7.742 7.762 -0.020 RESID 194 (D): N 122.357 122.357 119.216 3.141 RESID 194 (D): HA 4.329 4.329 4.843 -0.514 RESID 194 (D): CA 55.200 55.200 56.295 -1.095 RESID 194 (D): CB 39.850 39.850 41.155 -1.305 RESID 194 (D): H 8.895 8.895 7.714 1.181 RESID 195 (R): N 118.759 118.759 117.377 1.382 RESID 195 (R): HA 4.030 4.030 4.310 -0.280 RESID 195 (R): CA 55.629 55.629 57.088 -1.459 RESID 195 (R): CB 26.909 26.909 29.884 -2.975 RESID 195 (R): H 7.901 7.901 7.384 0.517 RESID 196 (L): N 117.379 117.379 117.383 -0.004 RESID 196 (L): HA 3.876 3.876 4.311 -0.435 RESID 196 (L): CA 54.184 54.184 54.820 -0.636 RESID 196 (L): CB 39.517 39.517 42.235 -2.718 RESID 196 (L): H 7.296 7.296 7.664 -0.368 RESID 197 (Y): N 114.500 114.500 116.987 -2.487 RESID 197 (Y): HA 4.883 4.883 4.709 0.174 RESID 197 (Y): CA 54.949 54.949 56.964 -2.015 RESID 197 (Y): CB 39.000 39.000 39.075 -0.075 RESID 197 (Y): H 8.043 8.043 8.029 0.014 RESID 198 (G): N 110.963 110.963 107.845 3.118 RESID 198 (G): CA 41.400 41.400 44.807 -3.407 RESID 198 (G): H 8.175 8.175 7.386 0.789 RESID 199 (G): N 99.575 99.575 110.129 -10.554 RESID 199 (G): CA 44.301 44.301 44.945 -0.644 RESID 199 (G): H 7.858 7.858 8.574 -0.716 RESID 200 (V): N 121.490 121.490 123.537 -2.047 RESID 200 (V): HA 3.786 3.786 3.996 -0.210 RESID 200 (V): CA 61.540 61.540 61.119 0.421 RESID 200 (V): H 8.190 8.190 8.072 0.118 RESID 201 (C): N 120.400 120.400 125.231 -4.831 RESID 201 (C): HA 5.031 5.031 4.699 0.332 RESID 201 (C): CA 53.600 53.600 58.159 -4.559 RESID 201 (C): CB 26.706 26.706 30.267 -3.561 RESID 201 (C): H 9.276 9.276 8.308 0.968 RESID 202 (Y): N 127.221 127.221 119.288 7.933 RESID 202 (Y): HA 5.293 5.293 5.179 0.114 RESID 202 (Y): CA 54.200 54.200 56.824 -2.624 RESID 202 (Y): CB 39.700 39.700 41.581 -1.881 RESID 202 (Y): H 7.854 7.854 7.615 0.239 RESID 203 (A): N 128.063 128.063 125.266 2.797 RESID 203 (A): CB 20.893 20.893 22.427 -1.534 RESID 203 (A): H 8.249 8.249 8.364 -0.115 RESID 204 (G): N 106.826 106.826 106.620 0.206 RESID 204 (G): CA 41.300 41.300 45.769 -4.469 RESID 204 (G): H 8.896 8.896 8.289 0.607 RESID 205 (I): N 121.973 121.973 118.968 3.005 RESID 205 (I): HA 3.636 3.636 4.349 -0.713 RESID 205 (I): CA 53.824 53.824 58.076 -4.252 RESID 205 (I): CB 36.219 36.219 39.923 -3.704 RESID 205 (I): H 8.983 8.983 8.743 0.240 RESID 206 (D): N 129.096 129.096 125.729 3.367 RESID 206 (D): CB 37.356 37.356 40.902 -3.546 RESID 206 (D): H 8.867 8.867 8.525 0.342 RESID 207 (T): N 112.733 112.733 116.022 -3.289 RESID 207 (T): CB 69.138 69.138 72.195 -3.057 RESID 207 (T): H 8.198 8.198 7.900 0.298 RESID 208 (D): N 122.752 122.752 119.896 2.856 RESID 208 (D): CB 38.600 38.600 44.965 -6.365 RESID 208 (D): H 8.705 8.705 8.092 0.613 RESID 209 (P): HA 4.385 4.385 4.486 -0.101 RESID 209 (P): CA 61.536 61.536 64.167 -2.631 RESID 210 (E): N 117.877 117.877 118.345 -0.468 RESID 210 (E): HA 4.312 4.312 4.291 0.021 RESID 210 (E): CA 55.400 55.400 57.825 -2.425 RESID 210 (E): CB 27.400 27.400 30.634 -3.234 RESID 210 (E): H 7.912 7.912 8.353 -0.441 RESID 211 (L): N 118.725 118.725 118.456 0.269 RESID 211 (L): HA 4.475 4.475 4.383 0.092 RESID 211 (L): CA 51.300 51.300 54.725 -3.425 RESID 211 (L): H 9.869 9.869 8.372 1.497 RESID 212 (K): N 120.489 120.489 116.197 4.292 RESID 212 (K): HA 4.166 4.166 3.934 0.232 RESID 212 (K): CA 53.370 53.370 57.506 -4.136 RESID 212 (K): H 8.177 8.177 7.915 0.262 RESID 213 (Y): N 119.084 119.084 113.853 5.231 RESID 213 (Y): H 7.624 7.624 7.766 -0.142 RESID 214 (P): HA 4.526 4.526 4.592 -0.066 RESID 214 (P): CA 60.514 60.514 62.111 -1.597 RESID 215 (K): N 119.227 119.227 119.331 -0.104 RESID 215 (K): HA 4.380 4.380 4.348 0.032 RESID 215 (K): CA 52.600 52.600 54.615 -2.015 RESID 215 (K): CB 30.856 30.856 34.502 -3.646 RESID 215 (K): H 8.486 8.486 8.369 0.117 RESID 216 (G): N 108.763 108.763 107.020 1.743 RESID 216 (G): CA 42.800 42.800 45.636 -2.836 RESID 216 (G): H 8.239 8.239 7.214 1.025 RESID 217 (A): N 121.000 121.000 122.813 -1.813 RESID 217 (A): HA 4.959 4.959 4.304 0.655 RESID 217 (A): CA 47.923 47.923 51.528 -3.605 RESID 217 (A): CB 20.406 20.406 20.196 0.210 RESID 217 (A): H 7.579 7.579 8.355 -0.776 RESID 218 (G): N 106.354 106.354 105.031 1.323 RESID 218 (G): CA 42.433 42.433 44.359 -1.926 RESID 218 (G): H 8.564 8.564 7.699 0.865 RESID 219 (R): N 118.822 118.822 116.858 1.964 RESID 219 (R): HA 5.571 5.571 5.048 0.523 RESID 219 (R): CA 51.556 51.556 55.024 -3.468 RESID 219 (R): CB 32.156 32.156 34.269 -2.113 RESID 219 (R): H 9.130 9.130 8.851 0.279 RESID 220 (V): N 118.600 118.600 119.227 -0.627 RESID 220 (V): CB 31.980 31.980 36.778 -4.798 RESID 220 (V): H 8.255 8.255 8.667 -0.412 RESID 221 (A): N 129.942 129.942 124.977 4.965 RESID 221 (A): HA 5.255 5.255 5.380 -0.125 RESID 221 (A): CA 47.541 47.541 50.154 -2.613 RESID 221 (A): CB 19.670 19.670 22.899 -3.229 RESID 221 (A): H 9.174 9.174 8.897 0.277 RESID 222 (F): N 120.412 120.412 117.936 2.476 RESID 222 (F): HA 5.576 5.576 4.901 0.675 RESID 222 (F): CA 53.756 53.756 57.210 -3.454 RESID 222 (F): CB 40.012 40.012 43.245 -3.233 RESID 222 (F): H 8.593 8.593 8.665 -0.072 RESID 223 (S): N 113.626 113.626 115.275 -1.649 RESID 223 (S): HA 4.571 4.571 4.561 0.010 RESID 223 (S): CA 54.656 54.656 60.167 -5.511 RESID 223 (S): CB 61.500 61.500 64.291 -2.791 RESID 223 (S): H 10.174 10.174 9.111 1.063 RESID 224 (N): N 116.627 116.627 118.323 -1.696 RESID 224 (N): HA 5.065 5.065 5.005 0.060 RESID 224 (N): CA 49.080 49.080 52.510 -3.430 RESID 224 (N): CB 39.400 39.400 40.941 -1.541 RESID 224 (N): H 7.408 7.408 8.117 -0.709 RESID 226 (Q): N 119.285 119.285 120.126 -0.841 RESID 226 (Q): HA 3.963 3.963 4.334 -0.371 RESID 226 (Q): CA 56.956 56.956 58.576 -1.620 RESID 226 (Q): CB 24.619 24.619 28.355 -3.736 RESID 226 (Q): H 8.333 8.333 8.631 -0.298 RESID 227 (S): N 119.603 119.603 114.774 4.829 RESID 227 (S): HA 3.980 3.980 4.091 -0.111 RESID 227 (S): CA 59.900 59.900 60.581 -0.681 RESID 227 (S): H 8.552 8.552 8.417 0.135 RESID 228 (Y): N 119.238 119.238 123.164 -3.926 RESID 228 (Y): HA 3.092 3.092 3.951 -0.859 RESID 228 (Y): CA 57.647 57.647 60.765 -3.118 RESID 228 (Y): CB 35.000 35.000 38.279 -3.279 RESID 228 (Y): H 6.406 6.406 7.335 -0.929 RESID 229 (I): N 117.976 117.976 113.675 4.301 RESID 229 (I): HA 3.305 3.305 3.298 0.007 RESID 229 (I): CA 59.555 59.555 63.060 -3.505 RESID 229 (I): CB 33.770 33.770 37.399 -3.629 RESID 229 (I): H 8.335 8.335 7.277 1.058 RESID 230 (A): N 125.103 125.103 123.169 1.934 RESID 230 (A): HA 3.843 3.843 4.170 -0.327 RESID 230 (A): CA 51.974 51.974 54.131 -2.157 RESID 230 (A): CB 14.870 14.870 18.237 -3.367 RESID 230 (A): H 7.846 7.846 7.491 0.355 RESID 231 (A): N 121.300 121.300 118.706 2.594 RESID 231 (A): HA 2.892 2.892 3.601 -0.709 RESID 231 (A): CA 51.377 51.377 52.759 -1.382 RESID 231 (A): CB 15.256 15.256 19.107 -3.851 RESID 231 (A): H 7.089 7.089 7.090 -0.001 RESID 232 (I): N 110.635 110.635 110.768 -0.133 RESID 232 (I): HA 3.606 3.606 4.373 -0.767 RESID 232 (I): CA 59.771 59.771 59.947 -0.176 RESID 232 (I): CB 34.000 34.000 38.467 -4.467 RESID 232 (I): H 7.622 7.622 6.981 0.641 RESID 233 (S): N 116.296 116.296 116.924 -0.628 RESID 233 (S): HA 4.114 4.114 4.373 -0.260 RESID 233 (S): CA 57.670 57.670 59.817 -2.147 RESID 233 (S): CB 59.844 59.844 64.017 -4.173 RESID 233 (S): H 7.870 7.870 7.623 0.247 RESID 234 (A): N 124.630 124.630 122.400 2.230 RESID 234 (A): HA 4.325 4.325 4.671 -0.346 RESID 234 (A): CA 50.156 50.156 51.476 -1.320 RESID 234 (A): CB 15.990 15.990 20.494 -4.503 RESID 234 (A): H 7.149 7.149 7.457 -0.308 RESID 235 (R): N 114.759 114.759 123.198 -8.439 RESID 235 (R): HA 3.765 3.765 3.864 -0.099 RESID 235 (R): CA 57.750 57.750 58.195 -0.445 RESID 235 (R): CB 26.700 26.700 30.534 -3.834 RESID 235 (R): H 7.422 7.422 8.604 -1.182 RESID 236 (F): N 117.014 117.014 116.422 0.592 RESID 236 (F): HA 5.663 5.663 5.193 0.470 RESID 236 (F): CA 52.925 52.925 56.368 -3.443 RESID 236 (F): CB 38.604 38.604 40.218 -1.614 RESID 236 (F): H 8.421 8.421 7.673 0.748 RESID 237 (V): N 120.780 120.780 120.149 0.631 RESID 237 (V): HA 4.319 4.319 4.383 -0.064 RESID 237 (V): CA 57.200 57.200 61.251 -4.051 RESID 237 (V): CB 32.790 32.790 32.813 -0.023 RESID 237 (V): H 8.742 8.742 7.968 0.774 RESID 238 (Q): N 126.744 126.744 122.394 4.350 RESID 238 (Q): HA 4.413 4.413 4.450 -0.037 RESID 238 (Q): CA 51.800 51.800 54.711 -2.911 RESID 238 (Q): CB 24.970 24.970 30.362 -5.392 RESID 238 (Q): H 8.605 8.605 8.284 0.321 RESID 239 (L): N 128.655 128.655 121.232 7.423 RESID 239 (L): HA 4.278 4.278 4.679 -0.401 RESID 239 (L): CA 51.400 51.400 53.469 -2.069 RESID 239 (L): CB 38.950 38.950 42.303 -3.353 RESID 239 (L): H 9.109 9.109 8.309 0.800 RESID 240 (Q): N 123.073 123.073 118.706 4.367 RESID 240 (Q): HA 5.158 5.158 4.449 0.709 RESID 240 (Q): CA 51.336 51.336 56.094 -4.758 RESID 240 (Q): CB 27.440 27.440 29.062 -1.622 RESID 240 (Q): H 7.914 7.914 7.914 0.000 RESID 241 (H): N 124.563 124.563 121.234 3.329 RESID 241 (H): HA 4.474 4.474 4.712 -0.238 RESID 241 (H): CA 53.544 53.544 55.402 -1.858 RESID 241 (H): CB 29.380 29.380 30.169 -0.789 RESID 241 (H): H 8.410 8.410 8.672 -0.262 RESID 243 (E): HA 4.184 4.184 4.036 0.148 RESID 243 (E): CA 53.556 53.556 58.538 -4.981 RESID 244 (I): N 122.000 122.000 118.853 3.147 RESID 244 (I): CB 34.812 34.812 40.771 -5.959 RESID 244 (I): H 8.175 8.175 7.395 0.780 RESID 245 (D): N 128.457 128.457 122.544 5.913 RESID 245 (D): HA 5.239 5.239 4.696 0.543 RESID 245 (D): CA 50.399 50.399 53.326 -2.927 RESID 245 (D): CB 38.200 38.200 40.686 -2.486 RESID 245 (D): H 8.367 8.367 8.607 -0.240 RESID 246 (K): N 124.528 124.528 121.011 3.517 RESID 246 (K): HA 4.604 4.604 4.132 0.472 RESID 246 (K): CA 51.500 51.500 57.757 -6.257 RESID 246 (K): CB 33.700 33.700 33.263 0.437 RESID 246 (K): H 8.604 8.604 8.374 0.230 RESID 247 (R): N 127.781 127.781 118.984 8.797 RESID 247 (R): HA 4.817 4.817 5.114 -0.297 RESID 247 (R): CA 53.000 53.000 54.962 -1.962 RESID 247 (R): CB 28.125 28.125 33.727 -5.602 RESID 247 (R): H 8.563 8.563 8.236 0.327 RESID 248 (V): N 121.150 121.150 118.209 2.941 RESID 248 (V): HA 4.909 4.909 4.442 0.467 RESID 248 (V): CA 56.105 56.105 61.239 -5.133 RESID 248 (V): CB 30.376 30.376 36.445 -6.069 RESID 248 (V): H 9.122 9.122 8.587 0.535 RESID 249 (E): N 121.810 121.810 123.585 -1.775 RESID 249 (E): HA 5.024 5.024 5.074 -0.050 RESID 249 (E): CA 51.188 51.188 54.142 -2.954 RESID 249 (E): CB 29.344 29.344 32.200 -2.856 RESID 249 (E): H 8.178 8.178 8.272 -0.094 RESID 250 (V): N 124.485 124.485 118.235 6.250 RESID 250 (V): HA 5.101 5.101 5.372 -0.271 RESID 250 (V): CA 57.286 57.286 59.199 -1.913 RESID 250 (V): CB 30.926 30.926 35.414 -4.488 RESID 250 (V): H 9.034 9.034 7.886 1.148 RESID 251 (K): N 123.500 123.500 118.424 5.076 RESID 251 (K): HA 4.954 4.954 4.812 0.142 RESID 251 (K): CA 50.134 50.134 53.551 -3.417 RESID 251 (K): CB 31.500 31.500 33.153 -1.653 RESID 251 (K): H 8.909 8.909 8.373 0.536 RESID 252 (P): HA 4.559 4.559 4.498 0.061 RESID 252 (P): CA 61.000 61.000 63.428 -2.428 RESID 252 (P): CB 29.156 29.156 31.782 -2.626 RESID 253 (Y): N 124.363 124.363 126.973 -2.610 RESID 253 (Y): HA 4.433 4.433 4.314 0.119 RESID 253 (Y): CA 56.244 56.244 58.525 -2.281 RESID 253 (Y): CB 37.156 37.156 38.909 -1.753 RESID 253 (Y): H 8.558 8.558 8.017 0.541 RESID 254 (V): HA 3.956 3.956 3.509 0.447 RESID 254 (V): CA 58.105 58.105 62.764 -4.659 RESID 254 (V): CB 29.956 29.956 30.580 -0.624 N HA C CA CB H RESID 58 (E): -0.924 ----- ----- ----- ----- -0.223 RESID 59 (R): 2.617 ----- ----- ----- ----- -0.160 RESID 60 (V): 7.496 -0.336 ----- -1.945 -4.704 0.738 RESID 61 (E): 3.127 -0.368 ----- -2.055 -3.114 -0.098 RESID 62 (R): ----- ----- ----- ----- -2.275 ----- RESID 63 (Y): 2.509 0.629 ----- -4.759 -2.327 0.616 RESID 64 (S): -3.006 ----- ----- ----- ----- -0.053 RESID 65 (R): 8.411 0.270 ----- -1.574 -0.144 0.222 RESID 66 (K): 5.930 0.030 ----- -2.797 ----- 0.868 RESID 67 (V): 7.939 -0.197 ----- -3.371 -3.370 1.179 RESID 68 (F): -1.014 ----- ----- ----- -4.913 -1.252 RESID 69 (V): -0.652 0.503 ----- -2.963 -4.300 -0.310 RESID 70 (G): -5.375 ----- ----- ----- ----- 0.633 RESID 71 (G): 1.724 ----- ----- -2.768 ----- -0.428 RESID 72 (L): ----- -0.171 ----- -4.156 ----- ----- RESID 74 (P): ----- 0.071 ----- -2.921 ----- ----- RESID 75 (D): -2.714 -1.082 ----- -5.284 -5.895 0.010 RESID 76 (I): 2.777 ----- ----- ----- -3.240 -0.370 RESID 77 (D): 6.669 0.204 ----- -4.464 -3.348 -0.241 RESID 78 (E): -1.239 -0.268 ----- -2.641 0.128 -0.516 RESID 79 (D): 3.283 -0.065 ----- -2.710 -4.462 -0.241 RESID 80 (E): 3.537 -0.002 ----- -3.103 -3.200 0.683 RESID 81 (I): 2.615 -0.408 ----- -1.327 -2.967 1.162 RESID 82 (T): 0.445 -0.456 ----- -1.615 -3.045 0.488 RESID 83 (A): 0.179 -0.522 ----- -1.690 -3.232 0.877 RESID 84 (S): -1.509 0.035 ----- -2.222 -3.523 0.189 RESID 85 (F): -1.104 -0.049 ----- -1.567 -1.316 -0.142 RESID 86 (R): 0.486 ----- ----- ----- -3.936 0.295 RESID 87 (R): 0.336 -0.034 ----- -3.824 -3.702 -0.160 RESID 88 (F): 0.200 -0.155 ----- -1.562 -3.564 -0.026 RESID 89 (G): 2.643 ----- ----- -2.648 ----- 0.250 RESID 90 (P): ----- -0.178 ----- -2.509 -2.941 ----- RESID 91 (L): 3.793 0.385 ----- -1.414 -3.861 0.247 RESID 92 (I): 0.971 -0.129 ----- -2.771 -2.946 -0.103 RESID 93 (V): 2.853 ----- ----- ----- -5.263 0.095 RESID 94 (D): 0.381 ----- ----- ----- -1.543 0.137 RESID 95 (W): 0.320 ----- ----- ----- ----- 0.053 RESID 98 (K): 0.977 -0.292 ----- 0.202 ----- 0.265 RESID 99 (A): ----- -0.521 ----- -0.763 -5.290 ----- RESID 100 (E): -3.241 -0.325 ----- -1.678 ----- -0.294 RESID 104 (Y): 3.293 ----- ----- ----- ----- 0.831 RESID 105 (F): -5.528 0.145 ----- -5.303 -4.580 -1.043 RESID 108 (K): -1.897 ----- ----- ----- ----- -0.054 RESID 110 (Y): -1.160 1.355 ----- -7.449 ----- 0.408 RESID 111 (A): -0.715 -0.338 ----- -3.804 -3.975 0.632 RESID 112 (F): -0.595 0.068 ----- -4.562 -4.541 0.841 RESID 113 (L): -0.444 -0.916 ----- -4.814 -6.136 0.015 RESID 114 (L): 3.087 ----- ----- ----- -6.724 0.011 RESID 115 (F): 4.104 0.311 ----- -0.948 -6.909 0.592 RESID 116 (Q): 3.137 -0.482 ----- -0.883 -3.131 -0.905 RESID 117 (D): -1.702 0.192 ----- -3.459 -0.869 0.737 RESID 118 (E): 3.603 -0.601 ----- 0.136 ----- 0.471 RESID 119 (S): 2.474 ----- ----- ----- -3.376 0.202 RESID 120 (S): 1.021 -0.138 ----- -2.915 -2.666 -0.235 RESID 121 (V): 3.309 1.029 ----- -6.102 -3.125 -0.032 RESID 122 (Q): -2.078 -0.251 ----- -2.428 -2.900 0.054 RESID 123 (A): -1.873 -0.030 ----- -2.851 -3.379 -0.235 RESID 124 (L): 6.526 -0.520 ----- -2.688 -3.320 0.410 RESID 125 (I): 3.957 -0.557 ----- 0.342 -3.648 0.948 RESID 126 (D): -1.233 -0.305 ----- -1.185 -4.824 0.606 RESID 127 (A): -1.942 -0.163 ----- -2.474 -1.090 -0.195 RESID 128 (C): -0.416 -0.216 ----- 2.238 -4.060 0.012 RESID 129 (I): 1.491 -0.145 ----- -4.013 -2.087 0.246 RESID 130 (E): 5.822 0.254 ----- -2.639 -4.825 0.057 RESID 131 (E): 7.748 0.005 ----- -2.683 0.372 0.550 RESID 132 (D): ----- -0.081 ----- -2.940 -3.586 ----- RESID 133 (G): 1.247 ----- ----- -2.548 ----- 0.900 RESID 134 (K): 2.981 -0.255 ----- -2.757 ----- 0.548 RESID 135 (L): 4.244 -0.178 ----- -2.302 -4.330 0.209 RESID 136 (Y): -0.059 0.376 ----- -3.740 -2.835 0.672 RESID 137 (L): 2.399 ----- ----- ----- -3.170 -0.460 RESID 138 (C): 1.067 0.608 ----- -1.466 -2.062 -0.159 RESID 139 (V): -1.812 -0.064 ----- -3.091 ----- 0.694 RESID 140 (S): -1.479 0.723 ----- -4.130 -1.156 -0.258 RESID 141 (S): 6.591 ----- ----- ----- ----- 1.035 RESID 142 (P): ----- -0.461 ----- -1.945 ----- ----- RESID 143 (T): -9.821 0.153 ----- -5.433 -1.404 -0.625 RESID 144 (I): 7.171 -0.231 ----- -1.586 -4.737 0.325 RESID 145 (K): 7.027 0.302 ----- -6.305 -3.270 0.044 RESID 146 (D): 5.214 -0.808 ----- -1.948 -6.986 1.190 RESID 147 (K): 0.267 ----- ----- ----- ----- 0.542 RESID 148 (P): ----- ----- ----- ----- -3.321 ----- RESID 149 (V): -1.290 0.872 ----- -4.700 -4.250 0.249 RESID 150 (Q): -2.838 ----- ----- ----- -4.581 0.134 RESID 151 (I): 5.409 ----- ----- ----- -6.956 0.150 RESID 152 (R): 2.023 0.378 ----- -4.091 ----- 0.858 RESID 153 (P): ----- 0.678 ----- -3.811 -2.528 ----- RESID 154 (W): 1.762 0.295 ----- -2.949 ----- 2.701 RESID 155 (N): 5.025 -0.035 ----- -5.217 -3.405 0.004 RESID 156 (L): 12.408 -0.489 ----- 0.007 -6.330 0.941 RESID 157 (S): -1.005 -0.478 ----- -1.186 -3.742 0.035 RESID 158 (D): -1.767 0.065 ----- -2.046 -3.006 -0.729 RESID 159 (S): -3.724 -0.121 ----- -3.165 -2.679 -0.813 RESID 160 (D): 2.156 0.181 ----- -2.089 -0.805 -0.181 RESID 161 (F): 2.161 ----- ----- ----- -4.752 0.153 RESID 162 (V): 9.417 -0.835 ----- -0.966 -6.940 0.198 RESID 163 (M): 6.926 -0.882 ----- -1.532 -1.919 -1.212 RESID 164 (D): -3.610 ----- ----- ----- -6.066 -0.009 RESID 166 (S): 1.323 0.396 ----- -2.125 ----- 0.361 RESID 167 (Q): 0.624 ----- ----- ----- -2.076 -0.714 RESID 168 (P): ----- -0.029 ----- -4.705 -3.108 ----- RESID 169 (L): -1.162 -0.805 ----- -2.105 -7.435 0.064 RESID 170 (D): 0.248 -0.032 ----- -5.236 -3.815 0.289 RESID 171 (P): ----- -0.384 ----- -2.570 ----- ----- RESID 172 (R): -0.898 0.031 ----- -3.095 -3.254 -0.063 RESID 173 (K): -1.870 -0.747 ----- -2.722 -2.866 -0.058 RESID 174 (T): 0.429 0.488 ----- -3.697 -5.684 -0.280 RESID 175 (I): -3.765 0.230 ----- -2.678 -5.972 0.303 RESID 176 (F): -4.741 0.134 ----- -2.267 -2.693 0.435 RESID 177 (V): -1.911 ----- ----- ----- -1.718 -0.084 RESID 178 (G): 1.944 ----- ----- -1.924 ----- 1.331 RESID 179 (G): 2.449 ----- ----- -1.681 ----- -0.431 RESID 180 (V): 1.419 -0.985 ----- -1.817 -1.597 -0.765 RESID 184 (L): 2.475 -0.518 ----- -1.462 -3.252 -0.540 RESID 185 (R): 5.199 0.703 ----- -3.780 ----- 0.304 RESID 186 (A): -1.891 -0.276 ----- -1.553 -4.418 0.251 RESID 187 (V): -2.851 0.402 ----- -6.116 -4.004 0.869 RESID 188 (E): 1.954 -0.352 ----- -3.225 ----- -1.348 RESID 189 (L): -1.648 -0.378 ----- -2.919 -3.749 -0.656 RESID 190 (A): -3.439 -0.285 ----- -2.416 -3.036 0.353 RESID 191 (M): -1.083 -0.204 ----- -1.854 -3.070 0.527 RESID 192 (I): 0.955 -0.070 ----- -2.473 -1.868 0.754 RESID 193 (M): -1.863 0.004 ----- -2.593 -2.784 -0.020 RESID 194 (D): 3.141 -0.514 ----- -1.095 -1.305 1.181 RESID 195 (R): 1.382 -0.280 ----- -1.459 -2.975 0.517 RESID 196 (L): -0.004 -0.435 ----- -0.636 -2.718 -0.368 RESID 197 (Y): -2.487 0.174 ----- -2.015 -0.075 0.014 RESID 198 (G): 3.118 ----- ----- -3.407 ----- 0.789 RESID 199 (G): -10.554 ----- ----- -0.644 ----- -0.716 RESID 200 (V): -2.047 -0.210 ----- 0.421 ----- 0.118 RESID 201 (C): -4.831 0.332 ----- -4.559 -3.561 0.968 RESID 202 (Y): 7.933 0.114 ----- -2.624 -1.881 0.239 RESID 203 (A): 2.797 ----- ----- ----- -1.534 -0.115 RESID 204 (G): 0.206 ----- ----- -4.469 ----- 0.607 RESID 205 (I): 3.005 -0.713 ----- -4.252 -3.704 0.240 RESID 206 (D): 3.367 ----- ----- ----- -3.546 0.342 RESID 207 (T): -3.289 ----- ----- ----- -3.057 0.298 RESID 208 (D): 2.856 ----- ----- ----- -6.365 0.613 RESID 209 (P): ----- -0.101 ----- -2.631 ----- ----- RESID 210 (E): -0.468 0.021 ----- -2.425 -3.234 -0.441 RESID 211 (L): 0.269 0.092 ----- -3.425 ----- 1.497 RESID 212 (K): 4.292 0.232 ----- -4.136 ----- 0.262 RESID 213 (Y): 5.231 ----- ----- ----- ----- -0.142 RESID 214 (P): ----- -0.066 ----- -1.597 ----- ----- RESID 215 (K): -0.104 0.032 ----- -2.015 -3.646 0.117 RESID 216 (G): 1.743 ----- ----- -2.836 ----- 1.025 RESID 217 (A): -1.813 0.655 ----- -3.605 0.210 -0.776 RESID 218 (G): 1.323 ----- ----- -1.926 ----- 0.865 RESID 219 (R): 1.964 0.523 ----- -3.468 -2.113 0.279 RESID 220 (V): -0.627 ----- ----- ----- -4.798 -0.412 RESID 221 (A): 4.965 -0.125 ----- -2.613 -3.229 0.277 RESID 222 (F): 2.476 0.675 ----- -3.454 -3.233 -0.072 RESID 223 (S): -1.649 0.010 ----- -5.511 -2.791 1.063 RESID 224 (N): -1.696 0.060 ----- -3.430 -1.541 -0.709 RESID 226 (Q): -0.841 -0.371 ----- -1.620 -3.736 -0.298 RESID 227 (S): 4.829 -0.111 ----- -0.681 ----- 0.135 RESID 228 (Y): -3.926 -0.859 ----- -3.118 -3.279 -0.929 RESID 229 (I): 4.301 0.007 ----- -3.505 -3.629 1.058 RESID 230 (A): 1.934 -0.327 ----- -2.157 -3.367 0.355 RESID 231 (A): 2.594 -0.709 ----- -1.382 -3.851 -0.001 RESID 232 (I): -0.133 -0.767 ----- -0.176 -4.467 0.641 RESID 233 (S): -0.628 -0.260 ----- -2.147 -4.173 0.247 RESID 234 (A): 2.230 -0.346 ----- -1.320 -4.503 -0.308 RESID 235 (R): -8.439 -0.099 ----- -0.445 -3.834 -1.182 RESID 236 (F): 0.592 0.470 ----- -3.443 -1.614 0.748 RESID 237 (V): 0.631 -0.064 ----- -4.051 -0.023 0.774 RESID 238 (Q): 4.350 -0.037 ----- -2.911 -5.392 0.321 RESID 239 (L): 7.423 -0.401 ----- -2.069 -3.353 0.800 RESID 240 (Q): 4.367 0.709 ----- -4.758 -1.622 0.000 RESID 241 (H): 3.329 -0.238 ----- -1.858 -0.789 -0.262 RESID 243 (E): ----- 0.148 ----- -4.981 ----- ----- RESID 244 (I): 3.147 ----- ----- ----- -5.959 0.780 RESID 245 (D): 5.913 0.543 ----- -2.927 -2.486 -0.240 RESID 246 (K): 3.517 0.472 ----- -6.257 0.437 0.230 RESID 247 (R): 8.797 -0.297 ----- -1.962 -5.602 0.327 RESID 248 (V): 2.941 0.467 ----- -5.133 -6.069 0.535 RESID 249 (E): -1.775 -0.050 ----- -2.954 -2.856 -0.094 RESID 250 (V): 6.250 -0.271 ----- -1.913 -4.488 1.148 RESID 251 (K): 5.076 0.142 ----- -3.417 -1.653 0.536 RESID 252 (P): ----- 0.061 ----- -2.428 -2.626 ----- RESID 253 (Y): -2.610 0.119 ----- -2.281 -1.753 0.541 RESID 254 (V): ----- 0.447 ----- -4.659 -0.624 ----- DATA CS_STAT_INFO N RMS: 3.797 ppm Count: 166 Average Difference: -1.240 +/- 3.600 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 160 Average Difference: 0.044 +/- 0.419 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: 3.125 ppm Count: 150 Average Difference: 2.738 +/- 1.511 ppm DATA CS_STAT_INFO CB RMS: 3.735 ppm Count: 140 Average Difference: 3.354 +/- 1.649 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 166 Average Difference: -0.185 +/- 0.588 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 56 (N): CB 35.468 35.468 38.116 -2.648 RESID 58 (E): N 120.363 120.363 118.198 2.165 RESID 58 (E): H 8.395 8.395 7.847 0.548 RESID 59 (R): N 122.663 122.663 119.685 2.978 RESID 59 (R): H 8.325 8.325 8.250 0.075 RESID 60 (V): N 123.499 123.499 120.212 3.287 RESID 60 (V): HA 4.104 4.104 3.474 0.630 RESID 60 (V): CA 58.633 58.633 63.804 -5.171 RESID 60 (V): CB 29.469 29.469 31.718 -2.249 RESID 60 (V): H 8.178 8.178 8.292 -0.114 RESID 61 (E): N 125.053 125.053 125.819 -0.766 RESID 61 (E): HA 4.227 4.227 4.574 -0.346 RESID 61 (E): CA 53.560 53.560 54.642 -1.082 RESID 61 (E): CB 27.328 27.328 32.440 -5.112 RESID 61 (E): H 8.409 8.409 7.369 1.040 RESID 62 (R): CB 30.083 30.083 28.919 1.164 RESID 63 (Y): N 119.617 119.617 115.324 4.293 RESID 63 (Y): HA 5.614 5.614 4.464 1.150 RESID 63 (Y): CA 53.400 53.400 58.227 -4.827 RESID 63 (Y): CB 39.590 39.590 37.679 1.911 RESID 63 (Y): H 8.834 8.834 8.396 0.438 RESID 64 (S): N 111.147 111.147 115.753 -4.606 RESID 64 (S): H 8.671 8.671 8.527 0.144 RESID 65 (R): N 126.377 126.377 116.637 9.740 RESID 65 (R): HA 4.164 4.164 3.581 0.583 RESID 65 (R): CA 56.006 56.006 57.143 -1.137 RESID 65 (R): CB 27.010 27.010 28.429 -1.419 RESID 65 (R): H 8.962 8.962 8.366 0.596 RESID 66 (K): N 120.363 120.363 117.025 3.338 RESID 66 (K): HA 5.252 5.252 5.141 0.111 RESID 66 (K): CA 51.494 51.494 54.114 -2.620 RESID 66 (K): H 8.277 8.277 7.140 1.137 RESID 67 (V): N 127.169 127.169 117.968 9.201 RESID 67 (V): HA 4.381 4.381 4.677 -0.296 RESID 67 (V): CA 57.844 57.844 60.036 -2.192 RESID 67 (V): CB 32.834 32.834 35.615 -2.781 RESID 67 (V): H 9.393 9.393 8.199 1.194 RESID 68 (F): N 127.439 127.439 124.316 3.123 RESID 68 (F): CB 37.094 37.094 42.030 -4.936 RESID 68 (F): H 7.479 7.479 8.859 -1.380 RESID 69 (V): N 126.365 126.365 122.001 4.364 RESID 69 (V): HA 5.053 5.053 4.562 0.491 RESID 69 (V): CA 56.056 56.056 59.340 -3.284 RESID 69 (V): CB 30.388 30.388 33.750 -3.362 RESID 69 (V): H 7.950 7.950 8.472 -0.522 RESID 70 (G): N 109.507 109.507 112.860 -3.353 RESID 70 (G): H 8.748 8.748 7.457 1.291 RESID 71 (G): N 110.130 110.130 104.863 5.267 RESID 71 (G): CA 42.756 42.756 45.778 -3.022 RESID 71 (G): H 7.877 7.877 8.471 -0.594 RESID 72 (L): HA 3.982 3.982 4.442 -0.460 RESID 72 (L): CA 50.088 50.088 53.184 -3.096 RESID 74 (P): HA 4.334 4.334 4.326 0.008 RESID 74 (P): CA 60.614 60.614 63.859 -3.245 RESID 75 (D): N 114.536 114.536 117.066 -2.530 RESID 75 (D): HA 3.994 3.994 4.583 -0.589 RESID 75 (D): CA 48.860 48.860 52.654 -3.794 RESID 75 (D): CB 35.751 35.751 40.722 -4.971 RESID 75 (D): H 8.300 8.300 8.154 0.146 RESID 76 (I): N 118.839 118.839 115.478 3.361 RESID 76 (I): CB 38.025 38.025 40.648 -2.623 RESID 76 (I): H 6.946 6.946 7.106 -0.160 RESID 77 (D): N 124.806 124.806 118.500 6.306 RESID 77 (D): HA 4.970 4.970 4.690 0.280 RESID 77 (D): CA 48.440 48.440 52.252 -3.812 RESID 77 (D): CB 39.635 39.635 42.303 -2.668 RESID 77 (D): H 8.119 8.119 8.133 -0.014 RESID 78 (E): N 117.942 117.942 118.719 -0.777 RESID 78 (E): HA 3.865 3.865 4.180 -0.315 RESID 78 (E): CA 57.450 57.450 59.934 -2.484 RESID 78 (E): CB 29.787 29.787 29.979 -0.192 RESID 78 (E): H 8.607 8.607 8.803 -0.196 RESID 79 (D): N 122.190 122.190 118.377 3.813 RESID 79 (D): HA 4.441 4.441 4.594 -0.153 RESID 79 (D): CA 54.640 54.640 57.233 -2.593 RESID 79 (D): CB 36.730 36.730 41.235 -4.505 RESID 79 (D): H 8.580 8.580 8.756 -0.176 RESID 80 (E): N 123.463 123.463 120.650 2.813 RESID 80 (E): HA 4.251 4.251 4.214 0.037 RESID 80 (E): CA 55.610 55.610 58.771 -3.161 RESID 80 (E): CB 26.515 26.515 29.429 -2.914 RESID 80 (E): H 8.601 8.601 7.821 0.780 RESID 81 (I): N 122.290 122.290 114.116 8.174 RESID 81 (I): HA 3.592 3.592 3.977 -0.385 RESID 81 (I): CA 63.689 63.689 64.581 -0.892 RESID 81 (I): CB 35.100 35.100 37.682 -2.582 RESID 81 (I): H 8.857 8.857 7.652 1.205 RESID 82 (T): N 116.051 116.051 116.868 -0.817 RESID 82 (T): HA 3.669 3.669 4.191 -0.522 RESID 82 (T): CA 65.000 65.000 66.706 -1.706 RESID 82 (T): CB 65.353 65.353 68.502 -3.149 RESID 82 (T): H 8.528 8.528 7.877 0.651 RESID 83 (A): N 121.471 121.471 120.462 1.009 RESID 83 (A): HA 4.019 4.019 4.427 -0.408 RESID 83 (A): CA 51.995 51.995 53.747 -1.752 RESID 83 (A): CB 15.133 15.133 18.671 -3.538 RESID 83 (A): H 8.349 8.349 7.529 0.820 RESID 84 (S): N 113.400 113.400 114.972 -1.572 RESID 84 (S): HA 4.223 4.223 4.186 0.037 RESID 84 (S): CA 58.724 58.724 61.084 -2.360 RESID 84 (S): CB 60.389 60.389 63.297 -2.908 RESID 84 (S): H 7.833 7.833 7.685 0.148 RESID 85 (F): N 114.599 114.599 117.564 -2.965 RESID 85 (F): HA 4.963 4.963 5.035 -0.072 RESID 85 (F): CA 55.880 55.880 57.098 -1.218 RESID 85 (F): CB 38.832 38.832 39.412 -0.580 RESID 85 (F): H 7.496 7.496 7.696 -0.200 RESID 86 (R): N 121.909 121.909 121.794 0.115 RESID 86 (R): CB 25.880 25.880 29.808 -3.928 RESID 86 (R): H 8.271 8.271 7.405 0.866 RESID 87 (R): N 117.880 117.880 118.107 -0.227 RESID 87 (R): HA 4.050 4.050 4.077 -0.027 RESID 87 (R): CA 54.220 54.220 58.077 -3.857 RESID 87 (R): CB 25.306 25.306 28.710 -3.404 RESID 87 (R): H 7.910 7.910 8.236 -0.326 RESID 88 (F): N 118.900 118.900 118.396 0.504 RESID 88 (F): HA 4.562 4.562 4.766 -0.204 RESID 88 (F): CA 55.800 55.800 57.682 -1.882 RESID 88 (F): CB 35.200 35.200 39.319 -4.119 RESID 88 (F): H 7.683 7.683 7.373 0.310 RESID 89 (G): N 110.827 110.827 106.716 4.111 RESID 89 (G): CA 41.556 41.556 44.231 -2.675 RESID 89 (G): H 7.753 7.753 7.534 0.219 RESID 90 (P): HA 4.343 4.343 4.646 -0.303 RESID 90 (P): CA 60.550 60.550 63.251 -2.701 RESID 90 (P): CB 29.152 29.152 32.001 -2.849 RESID 91 (L): N 121.283 121.283 117.920 3.363 RESID 91 (L): HA 5.067 5.067 4.882 0.185 RESID 91 (L): CA 52.156 52.156 53.933 -1.777 RESID 91 (L): CB 40.629 40.629 44.982 -4.353 RESID 91 (L): H 8.126 8.126 8.055 0.071 RESID 92 (I): N 116.247 116.247 117.653 -1.406 RESID 92 (I): HA 4.364 4.364 4.708 -0.344 RESID 92 (I): CA 56.826 56.826 59.431 -2.605 RESID 92 (I): CB 38.677 38.677 41.799 -3.122 RESID 92 (I): H 7.710 7.710 9.200 -1.490 RESID 93 (V): N 123.750 123.750 120.784 2.966 RESID 93 (V): CB 30.370 30.370 34.585 -4.215 RESID 93 (V): H 8.546 8.546 8.553 -0.007 RESID 94 (D): N 125.735 125.735 125.027 0.708 RESID 94 (D): CB 43.406 43.406 44.921 -1.515 RESID 94 (D): H 9.225 9.225 9.145 0.080 RESID 95 (W): N 117.467 117.467 118.515 -1.048 RESID 95 (W): H 7.707 7.707 7.709 -0.002 RESID 98 (K): N 123.557 123.557 121.709 1.848 RESID 98 (K): HA 3.705 3.705 3.722 -0.017 RESID 98 (K): CA 57.056 57.056 56.706 0.350 RESID 98 (K): H 7.822 7.822 7.592 0.230 RESID 99 (A): HA 4.117 4.117 3.959 0.158 RESID 99 (A): CA 50.970 50.970 53.818 -2.848 RESID 99 (A): CB 15.188 15.188 17.950 -2.762 RESID 100 (E): N 116.700 116.700 121.329 -4.629 RESID 100 (E): HA 4.198 4.198 4.227 -0.029 RESID 100 (E): CA 54.314 54.314 55.839 -1.524 RESID 100 (E): H 8.119 8.119 8.479 -0.360 RESID 104 (Y): N 122.500 122.500 127.269 -4.769 RESID 104 (Y): H 8.486 8.486 9.192 -0.706 RESID 105 (F): N 118.022 118.022 121.752 -3.730 RESID 105 (F): HA 5.030 5.030 4.863 0.167 RESID 105 (F): CA 50.300 50.300 55.603 -5.303 RESID 105 (F): CB 37.016 37.016 40.376 -3.360 RESID 105 (F): H 7.588 7.588 7.646 -0.058 RESID 108 (K): N 117.363 117.363 117.960 -0.597 RESID 108 (K): H 8.111 8.111 8.180 -0.069 RESID 110 (Y): N 115.171 115.171 115.193 -0.022 RESID 110 (Y): HA 5.311 5.311 3.982 1.329 RESID 110 (Y): CA 51.644 51.644 58.402 -6.758 RESID 110 (Y): H 7.051 7.051 6.601 0.450 RESID 111 (A): N 118.700 118.700 120.161 -1.461 RESID 111 (A): HA 4.326 4.326 4.565 -0.239 RESID 111 (A): CA 47.220 47.220 50.627 -3.407 RESID 111 (A): CB 19.236 19.236 23.285 -4.049 RESID 111 (A): H 8.436 8.436 7.833 0.603 RESID 112 (F): N 114.117 114.117 114.116 0.001 RESID 112 (F): HA 5.427 5.427 5.337 0.090 RESID 112 (F): CA 52.500 52.500 57.068 -4.567 RESID 112 (F): CB 38.500 38.500 42.960 -4.460 RESID 112 (F): H 9.209 9.209 8.314 0.895 RESID 113 (L): N 120.873 120.873 121.751 -0.878 RESID 113 (L): HA 4.370 4.370 5.178 -0.808 RESID 113 (L): CA 49.200 49.200 54.245 -5.045 RESID 113 (L): CB 38.310 38.310 44.003 -5.693 RESID 113 (L): H 9.245 9.245 8.798 0.447 RESID 114 (L): N 124.400 124.400 121.721 2.679 RESID 114 (L): CB 37.230 37.230 44.639 -7.409 RESID 114 (L): H 8.883 8.883 8.948 -0.065 RESID 115 (F): N 124.600 124.600 119.355 5.245 RESID 115 (F): HA 5.162 5.162 4.974 0.188 RESID 115 (F): CA 56.500 56.500 57.052 -0.552 RESID 115 (F): CB 36.456 36.456 40.038 -3.583 RESID 115 (F): H 8.607 8.607 7.555 1.052 RESID 116 (Q): N 121.736 121.736 117.682 4.054 RESID 116 (Q): HA 3.997 3.997 4.644 -0.647 RESID 116 (Q): CA 55.601 55.601 56.107 -0.506 RESID 116 (Q): CB 26.912 26.912 30.486 -3.574 RESID 116 (Q): H 8.183 8.183 8.939 -0.756 RESID 117 (D): N 117.409 117.409 120.736 -3.327 RESID 117 (D): HA 5.042 5.042 4.871 0.171 RESID 117 (D): CA 49.600 49.600 54.340 -4.740 RESID 117 (D): CB 41.779 41.779 41.671 0.108 RESID 117 (D): H 8.982 8.982 8.309 0.673 RESID 118 (E): N 125.844 125.844 124.493 1.351 RESID 118 (E): HA 3.825 3.825 4.207 -0.382 RESID 118 (E): CA 57.140 57.140 58.841 -1.701 RESID 118 (E): H 9.323 9.323 9.049 0.274 RESID 119 (S): N 115.927 115.927 114.039 1.888 RESID 119 (S): CB 60.690 60.690 62.492 -1.802 RESID 119 (S): H 8.950 8.950 8.386 0.564 RESID 120 (S): N 119.663 119.663 117.431 2.232 RESID 120 (S): HA 4.149 4.149 4.420 -0.271 RESID 120 (S): CA 58.700 58.700 60.554 -1.854 RESID 120 (S): CB 60.644 60.644 63.070 -2.426 RESID 120 (S): H 7.714 7.714 7.628 0.086 RESID 121 (V): N 120.000 120.000 120.195 -0.195 RESID 121 (V): HA 4.155 4.155 3.638 0.517 RESID 121 (V): CA 58.606 58.606 63.630 -5.024 RESID 121 (V): CB 27.800 27.800 31.624 -3.824 RESID 121 (V): H 7.434 7.434 7.227 0.207 RESID 122 (Q): N 117.037 117.037 120.601 -3.564 RESID 122 (Q): HA 3.693 3.693 3.949 -0.256 RESID 122 (Q): CA 55.360 55.360 58.477 -3.117 RESID 122 (Q): CB 25.100 25.100 28.167 -3.067 RESID 122 (Q): H 7.202 7.202 7.545 -0.343 RESID 123 (A): N 120.136 120.136 121.059 -0.923 RESID 123 (A): HA 4.127 4.127 4.135 -0.008 RESID 123 (A): CA 51.920 51.920 54.636 -2.716 RESID 123 (A): CB 15.072 15.072 18.459 -3.387 RESID 123 (A): H 7.235 7.235 7.550 -0.315 RESID 124 (L): N 120.600 120.600 114.916 5.684 RESID 124 (L): HA 2.672 2.672 2.511 0.161 RESID 124 (L): CA 54.105 54.105 56.800 -2.695 RESID 124 (L): CB 37.712 37.712 41.168 -3.456 RESID 124 (L): H 7.532 7.532 7.166 0.366 RESID 125 (I): N 120.369 120.369 116.952 3.417 RESID 125 (I): HA 3.446 3.446 3.970 -0.524 RESID 125 (I): CA 62.644 62.644 63.290 -0.646 RESID 125 (I): CB 34.600 34.600 38.279 -3.679 RESID 125 (I): H 8.089 8.089 7.329 0.760 RESID 126 (D): N 118.733 118.733 120.565 -1.832 RESID 126 (D): HA 4.359 4.359 4.562 -0.203 RESID 126 (D): CA 53.444 53.444 55.349 -1.905 RESID 126 (D): CB 37.500 37.500 41.776 -4.276 RESID 126 (D): H 8.172 8.172 7.540 0.632 RESID 127 (A): N 120.815 120.815 121.911 -1.096 RESID 127 (A): HA 4.473 4.473 4.610 -0.137 RESID 127 (A): CA 49.200 49.200 51.543 -2.343 RESID 127 (A): CB 17.602 17.602 18.687 -1.085 RESID 127 (A): H 7.514 7.514 7.578 -0.064 RESID 128 (C): N 116.900 116.900 117.165 -0.265 RESID 128 (C): HA 4.559 4.559 5.197 -0.638 RESID 128 (C): CA 58.550 58.550 57.001 1.549 RESID 128 (C): CB 26.751 26.751 30.335 -3.584 RESID 128 (C): H 7.384 7.384 7.661 -0.277 RESID 129 (I): N 121.600 121.600 121.678 -0.078 RESID 129 (I): HA 4.309 4.309 4.396 -0.087 RESID 129 (I): CA 57.200 57.200 60.764 -3.564 RESID 129 (I): CB 36.637 36.637 39.359 -2.723 RESID 129 (I): H 9.127 9.127 8.704 0.423 RESID 130 (E): N 127.148 127.148 122.286 4.862 RESID 130 (E): HA 5.464 5.464 5.055 0.409 RESID 130 (E): CA 51.462 51.462 54.756 -3.294 RESID 130 (E): CB 28.314 28.314 33.358 -5.043 RESID 130 (E): H 8.508 8.508 8.400 0.108 RESID 131 (E): N 127.311 127.311 120.118 7.193 RESID 131 (E): HA 4.571 4.571 4.686 -0.115 RESID 131 (E): CA 52.800 52.800 54.890 -2.090 RESID 131 (E): CB 29.552 29.552 32.218 -2.666 RESID 131 (E): H 9.245 9.245 8.988 0.257 RESID 132 (D): HA 4.324 4.324 4.489 -0.165 RESID 132 (D): CA 52.216 52.216 56.211 -3.995 RESID 132 (D): CB 36.975 36.975 40.689 -3.714 RESID 133 (G): N 104.248 104.248 105.733 -1.485 RESID 133 (G): CA 42.443 42.443 45.174 -2.731 RESID 133 (G): H 8.909 8.909 8.053 0.856 RESID 134 (K): N 122.392 122.392 118.033 4.359 RESID 134 (K): HA 4.450 4.450 4.694 -0.244 RESID 134 (K): CA 51.844 51.844 54.916 -3.072 RESID 134 (K): H 7.931 7.931 7.430 0.501 RESID 135 (L): N 121.990 121.990 118.201 3.789 RESID 135 (L): HA 5.127 5.127 5.060 0.067 RESID 135 (L): CA 50.294 50.294 52.914 -2.620 RESID 135 (L): CB 40.538 40.538 44.509 -3.971 RESID 135 (L): H 8.178 8.178 7.978 0.200 RESID 136 (Y): N 117.324 117.324 117.776 -0.452 RESID 136 (Y): HA 5.830 5.830 5.597 0.233 RESID 136 (Y): CA 53.600 53.600 57.364 -3.764 RESID 136 (Y): CB 40.320 40.320 42.924 -2.604 RESID 136 (Y): H 9.047 9.047 8.907 0.140 RESID 137 (L): N 122.045 122.045 119.579 2.466 RESID 137 (L): CB 43.737 43.737 46.738 -3.001 RESID 137 (L): H 8.794 8.794 9.203 -0.409 RESID 138 (C): N 121.348 121.348 116.973 4.375 RESID 138 (C): HA 5.147 5.147 5.734 -0.587 RESID 138 (C): CA 56.522 56.522 57.615 -1.093 RESID 138 (C): CB 25.346 25.346 31.568 -6.222 RESID 138 (C): H 8.407 8.407 8.691 -0.284 RESID 139 (V): N 117.725 117.725 115.790 1.935 RESID 139 (V): HA 4.510 4.510 4.614 -0.104 RESID 139 (V): CA 56.660 56.660 59.829 -3.169 RESID 139 (V): H 8.569 8.569 7.819 0.750 RESID 140 (S): N 115.876 115.876 114.598 1.278 RESID 140 (S): HA 5.462 5.462 4.698 0.764 RESID 140 (S): CA 54.160 54.160 58.855 -4.695 RESID 140 (S): CB 63.074 63.074 63.794 -0.720 RESID 140 (S): H 8.381 8.381 8.505 -0.124 RESID 141 (S): N 122.830 122.830 115.633 7.197 RESID 141 (S): H 9.421 9.421 8.101 1.320 RESID 142 (P): HA 4.274 4.274 4.601 -0.327 RESID 142 (P): CA 62.400 62.400 62.820 -0.420 RESID 143 (T): N 103.085 103.085 113.793 -10.708 RESID 143 (T): HA 4.402 4.402 4.368 0.034 RESID 143 (T): CA 58.600 58.600 63.688 -5.088 RESID 143 (T): CB 67.656 67.656 69.372 -1.716 RESID 143 (T): H 7.621 7.621 8.443 -0.822 RESID 144 (I): N 125.180 125.180 120.126 5.054 RESID 144 (I): HA 4.304 4.304 4.385 -0.081 RESID 144 (I): CA 57.040 57.040 57.848 -0.808 RESID 144 (I): CB 36.000 36.000 39.909 -3.909 RESID 144 (I): H 7.588 7.588 7.516 0.072 RESID 145 (K): N 125.600 125.600 123.346 2.254 RESID 145 (K): HA 4.526 4.526 4.181 0.344 RESID 145 (K): CA 51.000 51.000 56.682 -5.682 RESID 145 (K): CB 29.939 29.939 31.487 -1.548 RESID 145 (K): H 8.381 8.381 8.436 -0.055 RESID 146 (D): N 123.190 123.190 120.192 2.998 RESID 146 (D): HA 3.844 3.844 4.227 -0.383 RESID 146 (D): CA 52.156 52.156 55.464 -3.308 RESID 146 (D): CB 36.184 36.184 41.224 -5.040 RESID 146 (D): H 8.848 8.848 8.408 0.440 RESID 147 (K): N 122.837 122.837 120.344 2.493 RESID 147 (K): H 8.767 8.767 8.438 0.329 RESID 148 (P): CB 28.212 28.212 32.636 -4.424 RESID 149 (V): N 124.051 124.051 118.376 5.675 RESID 149 (V): HA 5.130 5.130 4.703 0.427 RESID 149 (V): CA 56.522 56.522 59.508 -2.986 RESID 149 (V): CB 29.926 29.926 35.097 -5.171 RESID 149 (V): H 9.184 9.184 8.982 0.202 RESID 150 (Q): N 124.542 124.542 122.464 2.078 RESID 150 (Q): CB 26.000 26.000 30.511 -4.511 RESID 150 (Q): H 8.712 8.712 7.795 0.917 RESID 151 (I): N 128.463 128.463 118.512 9.951 RESID 151 (I): CB 34.800 34.800 41.332 -6.532 RESID 151 (I): H 8.605 8.605 8.179 0.426 RESID 152 (R): N 125.470 125.470 124.735 0.735 RESID 152 (R): HA 5.306 5.306 4.853 0.453 RESID 152 (R): CA 49.760 49.760 53.623 -3.863 RESID 152 (R): H 9.426 9.426 8.948 0.478 RESID 153 (P): HA 5.169 5.169 4.398 0.771 RESID 153 (P): CA 58.800 58.800 62.716 -3.916 RESID 153 (P): CB 30.312 30.312 32.120 -1.808 RESID 154 (W): N 124.495 124.495 121.884 2.611 RESID 154 (W): HA 5.136 5.136 4.680 0.456 RESID 154 (W): CA 53.100 53.100 56.035 -2.935 RESID 154 (W): H 10.817 10.817 7.988 2.829 RESID 155 (N): N 128.500 128.500 121.123 7.377 RESID 155 (N): HA 4.526 4.526 4.804 -0.278 RESID 155 (N): CA 49.280 49.280 51.583 -2.303 RESID 155 (N): CB 35.330 35.330 40.893 -5.563 RESID 155 (N): H 8.287 8.287 7.727 0.560 RESID 156 (L): N 124.100 124.100 120.600 3.500 RESID 156 (L): HA 4.241 4.241 4.748 -0.507 RESID 156 (L): CA 53.940 53.940 55.408 -1.468 RESID 156 (L): CB 38.056 38.056 41.305 -3.249 RESID 156 (L): H 8.416 8.416 8.799 -0.383 RESID 157 (S): N 112.800 112.800 115.176 -2.376 RESID 157 (S): HA 4.323 4.323 4.403 -0.080 RESID 157 (S): CA 57.180 57.180 60.301 -3.121 RESID 157 (S): CB 59.800 59.800 63.108 -3.308 RESID 157 (S): H 8.655 8.655 7.985 0.670 RESID 158 (D): N 119.308 119.308 119.341 -0.033 RESID 158 (D): HA 4.976 4.976 5.008 -0.032 RESID 158 (D): CA 52.200 52.200 53.763 -1.563 RESID 158 (D): CB 37.330 37.330 42.234 -4.904 RESID 158 (D): H 7.825 7.825 7.991 -0.166 RESID 159 (S): N 111.663 111.663 115.347 -3.684 RESID 159 (S): HA 4.532 4.532 4.468 0.064 RESID 159 (S): CA 57.400 57.400 61.617 -4.217 RESID 159 (S): CB 61.000 61.000 63.974 -2.974 RESID 159 (S): H 7.715 7.715 8.334 -0.619 RESID 160 (D): N 118.997 118.997 114.875 4.122 RESID 160 (D): HA 5.342 5.342 4.859 0.483 RESID 160 (D): CA 51.400 51.400 53.166 -1.766 RESID 160 (D): CB 43.560 43.560 44.445 -0.885 RESID 160 (D): H 7.428 7.428 7.623 -0.195 RESID 161 (F): N 120.784 120.784 118.382 2.402 RESID 161 (F): CB 38.388 38.388 43.306 -4.918 RESID 161 (F): H 8.805 8.805 8.619 0.186 RESID 162 (V): N 128.592 128.592 123.461 5.131 RESID 162 (V): HA 3.926 3.926 4.245 -0.319 RESID 162 (V): CA 58.800 58.800 59.694 -0.895 RESID 162 (V): CB 28.600 28.600 35.059 -6.459 RESID 162 (V): H 8.126 8.126 7.633 0.493 RESID 163 (M): N 127.730 127.730 125.064 2.666 RESID 163 (M): HA 3.923 3.923 4.543 -0.620 RESID 163 (M): CA 53.600 53.600 55.699 -2.099 RESID 163 (M): CB 31.680 31.680 33.940 -2.260 RESID 163 (M): H 7.323 7.323 8.480 -1.157 RESID 164 (D): N 116.137 116.137 120.160 -4.023 RESID 164 (D): CB 38.550 38.550 42.458 -3.908 RESID 164 (D): H 7.829 7.829 8.020 -0.191 RESID 166 (S): N 115.763 115.763 113.328 2.435 RESID 166 (S): HA 4.296 4.296 4.501 -0.205 RESID 166 (S): CA 56.444 56.444 58.333 -1.889 RESID 166 (S): H 8.412 8.412 8.604 -0.192 RESID 167 (Q): N 120.474 120.474 123.791 -3.317 RESID 167 (Q): CB 26.384 26.384 28.128 -1.744 RESID 167 (Q): H 7.057 7.057 7.907 -0.850 RESID 168 (P): HA 4.298 4.298 4.414 -0.116 RESID 168 (P): CA 58.851 58.851 62.938 -4.087 RESID 168 (P): CB 29.022 29.022 32.256 -3.234 RESID 169 (L): N 122.858 122.858 121.279 1.579 RESID 169 (L): HA 3.880 3.880 4.606 -0.726 RESID 169 (L): CA 51.825 51.825 54.093 -2.268 RESID 169 (L): CB 37.644 37.644 44.775 -7.131 RESID 169 (L): H 8.276 8.276 8.221 0.055 RESID 170 (D): N 125.147 125.147 120.488 4.659 RESID 170 (D): HA 5.034 5.034 4.961 0.073 RESID 170 (D): CA 46.658 46.658 51.918 -5.260 RESID 170 (D): CB 39.500 39.500 43.861 -4.361 RESID 170 (D): H 8.526 8.526 8.600 -0.074 RESID 171 (P): HA 4.185 4.185 4.492 -0.307 RESID 171 (P): CA 61.991 61.991 64.025 -2.034 RESID 172 (R): N 114.400 114.400 118.193 -3.793 RESID 172 (R): HA 4.151 4.151 4.297 -0.146 RESID 172 (R): CA 54.264 54.264 55.619 -1.355 RESID 172 (R): CB 26.100 26.100 29.407 -3.307 RESID 172 (R): H 8.021 8.021 8.501 -0.480 RESID 173 (K): N 116.709 116.709 117.149 -0.440 RESID 173 (K): HA 3.399 3.399 3.696 -0.297 RESID 173 (K): CA 52.241 52.241 54.824 -2.583 RESID 173 (K): CB 30.412 30.412 33.526 -3.114 RESID 173 (K): H 7.503 7.503 7.703 -0.200 RESID 174 (T): N 116.000 116.000 115.224 0.776 RESID 174 (T): HA 5.575 5.575 5.067 0.508 RESID 174 (T): CA 58.370 58.370 62.027 -3.657 RESID 174 (T): CB 66.440 66.440 72.097 -5.657 RESID 174 (T): H 7.021 7.021 7.039 -0.018 RESID 175 (I): N 118.745 118.745 124.007 -5.262 RESID 175 (I): HA 5.235 5.235 4.948 0.287 RESID 175 (I): CA 56.456 56.456 59.221 -2.765 RESID 175 (I): CB 36.360 36.360 41.987 -5.627 RESID 175 (I): H 9.553 9.553 8.611 0.942 RESID 176 (F): N 123.502 123.502 127.028 -3.526 RESID 176 (F): HA 5.018 5.018 5.303 -0.285 RESID 176 (F): CA 53.856 53.856 55.139 -1.283 RESID 176 (F): CB 38.872 38.872 42.719 -3.847 RESID 176 (F): H 9.532 9.532 8.773 0.759 RESID 177 (V): N 126.300 126.300 120.323 5.977 RESID 177 (V): CB 29.400 29.400 34.671 -5.271 RESID 177 (V): H 8.203 8.203 7.902 0.301 RESID 178 (G): N 113.435 113.435 111.266 2.169 RESID 178 (G): CA 41.712 41.712 44.025 -2.313 RESID 178 (G): H 9.187 9.187 8.861 0.326 RESID 179 (G): N 110.967 110.967 106.782 4.185 RESID 179 (G): CA 42.900 42.900 45.424 -2.524 RESID 179 (G): H 8.183 8.183 8.739 -0.556 RESID 180 (V): N 119.877 119.877 121.371 -1.494 RESID 180 (V): HA 3.369 3.369 4.229 -0.860 RESID 180 (V): CA 57.674 57.674 59.593 -1.919 RESID 180 (V): CB 29.469 29.469 33.021 -3.552 RESID 180 (V): H 6.851 6.851 7.874 -1.023 RESID 184 (L): N 120.827 120.827 117.989 2.838 RESID 184 (L): HA 3.971 3.971 3.923 0.048 RESID 184 (L): CA 53.100 53.100 55.630 -2.530 RESID 184 (L): CB 39.912 39.912 40.063 -0.151 RESID 184 (L): H 7.551 7.551 7.682 -0.131 RESID 185 (R): N 123.737 123.737 119.815 3.922 RESID 185 (R): HA 4.535 4.535 3.839 0.696 RESID 185 (R): CA 52.600 52.600 56.267 -3.667 RESID 185 (R): H 8.489 8.489 7.863 0.626 RESID 186 (A): N 125.300 125.300 127.333 -2.033 RESID 186 (A): HA 3.637 3.637 4.200 -0.563 RESID 186 (A): CA 53.700 53.700 54.738 -1.038 RESID 186 (A): CB 14.628 14.628 19.141 -4.513 RESID 186 (A): H 8.729 8.729 8.400 0.329 RESID 187 (V): N 115.513 115.513 118.711 -3.198 RESID 187 (V): HA 3.045 3.045 3.138 -0.093 RESID 187 (V): CA 60.352 60.352 66.133 -5.781 RESID 187 (V): CB 27.370 27.370 31.139 -3.769 RESID 187 (V): H 8.821 8.821 8.102 0.719 RESID 188 (E): N 120.347 120.347 118.159 2.188 RESID 188 (E): HA 3.681 3.681 3.915 -0.234 RESID 188 (E): CA 55.270 55.270 58.850 -3.580 RESID 188 (E): H 6.242 6.242 8.165 -1.923 RESID 189 (L): N 119.337 119.337 120.555 -1.218 RESID 189 (L): HA 3.778 3.778 4.101 -0.323 RESID 189 (L): CA 54.688 54.688 57.415 -2.727 RESID 189 (L): CB 37.744 37.744 41.740 -3.997 RESID 189 (L): H 7.636 7.636 7.460 0.176 RESID 190 (A): N 118.085 118.085 121.891 -3.806 RESID 190 (A): HA 3.663 3.663 4.033 -0.370 RESID 190 (A): CA 52.445 52.445 54.992 -2.547 RESID 190 (A): CB 15.400 15.400 18.867 -3.467 RESID 190 (A): H 8.230 8.230 7.464 0.766 RESID 191 (M): N 115.808 115.808 115.261 0.547 RESID 191 (M): HA 3.965 3.965 4.364 -0.399 RESID 191 (M): CA 55.656 55.656 58.639 -2.983 RESID 191 (M): CB 28.888 28.888 32.712 -3.825 RESID 191 (M): H 7.938 7.938 7.570 0.368 RESID 192 (I): N 120.537 120.537 121.218 -0.681 RESID 192 (I): HA 3.637 3.637 3.995 -0.358 RESID 192 (I): CA 62.175 62.175 64.569 -2.394 RESID 192 (I): CB 35.991 35.991 38.131 -2.140 RESID 192 (I): H 8.304 8.304 7.559 0.745 RESID 193 (M): N 115.619 115.619 116.474 -0.855 RESID 193 (M): HA 4.426 4.426 4.511 -0.085 RESID 193 (M): CA 54.156 54.156 56.469 -2.313 RESID 193 (M): CB 28.556 28.556 31.525 -2.969 RESID 193 (M): H 7.742 7.742 7.592 0.150 RESID 194 (D): N 122.357 122.357 120.018 2.339 RESID 194 (D): HA 4.329 4.329 4.656 -0.327 RESID 194 (D): CA 55.200 55.200 56.177 -0.977 RESID 194 (D): CB 39.850 39.850 41.066 -1.216 RESID 194 (D): H 8.895 8.895 7.886 1.009 RESID 195 (R): N 118.759 118.759 118.709 0.050 RESID 195 (R): HA 4.030 4.030 4.258 -0.228 RESID 195 (R): CA 55.629 55.629 57.269 -1.640 RESID 195 (R): CB 26.909 26.909 30.301 -3.392 RESID 195 (R): H 7.901 7.901 7.337 0.564 RESID 196 (L): N 117.379 117.379 117.853 -0.474 RESID 196 (L): HA 3.876 3.876 4.237 -0.361 RESID 196 (L): CA 54.184 54.184 55.307 -1.123 RESID 196 (L): CB 39.517 39.517 43.448 -3.931 RESID 196 (L): H 7.296 7.296 7.601 -0.305 RESID 197 (Y): N 114.500 114.500 117.506 -3.006 RESID 197 (Y): HA 4.883 4.883 4.639 0.244 RESID 197 (Y): CA 54.949 54.949 56.146 -1.197 RESID 197 (Y): CB 39.000 39.000 38.673 0.327 RESID 197 (Y): H 8.043 8.043 7.561 0.482 RESID 198 (G): N 110.963 110.963 108.561 2.402 RESID 198 (G): CA 41.400 41.400 46.290 -4.890 RESID 198 (G): H 8.175 8.175 8.185 -0.010 RESID 199 (G): N 99.575 99.575 110.545 -10.970 RESID 199 (G): CA 44.301 44.301 44.814 -0.513 RESID 199 (G): H 7.858 7.858 8.271 -0.413 RESID 200 (V): N 121.490 121.490 120.425 1.065 RESID 200 (V): HA 3.786 3.786 3.897 -0.111 RESID 200 (V): CA 61.540 61.540 63.998 -2.458 RESID 200 (V): H 8.190 8.190 7.914 0.276 RESID 201 (C): N 120.400 120.400 122.448 -2.048 RESID 201 (C): HA 5.031 5.031 4.816 0.215 RESID 201 (C): CA 53.600 53.600 57.795 -4.195 RESID 201 (C): CB 26.706 26.706 31.061 -4.355 RESID 201 (C): H 9.276 9.276 8.831 0.445 RESID 202 (Y): N 127.221 127.221 121.051 6.170 RESID 202 (Y): HA 5.293 5.293 4.636 0.657 RESID 202 (Y): CA 54.200 54.200 57.628 -3.428 RESID 202 (Y): CB 39.700 39.700 41.475 -1.775 RESID 202 (Y): H 7.854 7.854 7.577 0.277 RESID 203 (A): N 128.063 128.063 123.498 4.565 RESID 203 (A): CB 20.893 20.893 22.569 -1.676 RESID 203 (A): H 8.249 8.249 8.509 -0.260 RESID 204 (G): N 106.826 106.826 106.110 0.716 RESID 204 (G): CA 41.300 41.300 45.660 -4.360 RESID 204 (G): H 8.896 8.896 8.128 0.768 RESID 205 (I): N 121.973 121.973 119.403 2.570 RESID 205 (I): HA 3.636 3.636 4.239 -0.603 RESID 205 (I): CA 53.824 53.824 59.133 -5.309 RESID 205 (I): CB 36.219 36.219 40.883 -4.664 RESID 205 (I): H 8.983 8.983 8.145 0.838 RESID 206 (D): N 129.096 129.096 127.396 1.700 RESID 206 (D): CB 37.356 37.356 38.342 -0.986 RESID 206 (D): H 8.867 8.867 8.840 0.027 RESID 207 (T): N 112.733 112.733 114.929 -2.196 RESID 207 (T): CB 69.138 69.138 69.922 -0.784 RESID 207 (T): H 8.198 8.198 7.817 0.381 RESID 208 (D): N 122.752 122.752 126.078 -3.326 RESID 208 (D): CB 38.600 38.600 43.717 -5.117 RESID 208 (D): H 8.705 8.705 7.766 0.939 RESID 209 (P): HA 4.385 4.385 4.287 0.098 RESID 209 (P): CA 61.536 61.536 64.084 -2.547 RESID 210 (E): N 117.877 117.877 119.281 -1.404 RESID 210 (E): HA 4.312 4.312 4.152 0.160 RESID 210 (E): CA 55.400 55.400 55.385 0.015 RESID 210 (E): CB 27.400 27.400 27.139 0.261 RESID 210 (E): H 7.912 7.912 8.391 -0.479 RESID 211 (L): N 118.725 118.725 112.834 5.891 RESID 211 (L): HA 4.475 4.475 3.053 1.422 RESID 211 (L): CA 51.300 51.300 55.715 -4.415 RESID 211 (L): H 9.869 9.869 7.543 2.326 RESID 212 (K): N 120.489 120.489 116.532 3.957 RESID 212 (K): HA 4.166 4.166 4.102 0.064 RESID 212 (K): CA 53.370 53.370 55.748 -2.378 RESID 212 (K): H 8.177 8.177 7.204 0.973 RESID 213 (Y): N 119.084 119.084 116.411 2.673 RESID 213 (Y): H 7.624 7.624 7.180 0.444 RESID 214 (P): HA 4.526 4.526 4.140 0.386 RESID 214 (P): CA 60.514 60.514 63.560 -3.046 RESID 215 (K): N 119.227 119.227 121.828 -2.601 RESID 215 (K): HA 4.380 4.380 4.295 0.085 RESID 215 (K): CA 52.600 52.600 55.192 -2.592 RESID 215 (K): CB 30.856 30.856 33.177 -2.321 RESID 215 (K): H 8.486 8.486 8.675 -0.189 RESID 216 (G): N 108.763 108.763 105.968 2.795 RESID 216 (G): CA 42.800 42.800 45.377 -2.577 RESID 216 (G): H 8.239 8.239 8.237 0.002 RESID 217 (A): N 121.000 121.000 121.052 -0.052 RESID 217 (A): HA 4.959 4.959 4.534 0.425 RESID 217 (A): CA 47.923 47.923 50.544 -2.621 RESID 217 (A): CB 20.406 20.406 21.849 -1.443 RESID 217 (A): H 7.579 7.579 7.377 0.202 RESID 218 (G): N 106.354 106.354 106.768 -0.414 RESID 218 (G): CA 42.433 42.433 43.251 -0.818 RESID 218 (G): H 8.564 8.564 8.533 0.031 RESID 219 (R): N 118.822 118.822 117.999 0.823 RESID 219 (R): HA 5.571 5.571 5.387 0.184 RESID 219 (R): CA 51.556 51.556 54.448 -2.892 RESID 219 (R): CB 32.156 32.156 34.297 -2.140 RESID 219 (R): H 9.130 9.130 8.676 0.454 RESID 220 (V): N 118.600 118.600 120.042 -1.442 RESID 220 (V): CB 31.980 31.980 36.401 -4.421 RESID 220 (V): H 8.255 8.255 7.916 0.339 RESID 221 (A): N 129.942 129.942 126.410 3.532 RESID 221 (A): HA 5.255 5.255 5.306 -0.051 RESID 221 (A): CA 47.541 47.541 49.432 -1.891 RESID 221 (A): CB 19.670 19.670 22.489 -2.819 RESID 221 (A): H 9.174 9.174 8.905 0.269 RESID 222 (F): N 120.412 120.412 118.960 1.452 RESID 222 (F): HA 5.576 5.576 5.126 0.450 RESID 222 (F): CA 53.756 53.756 56.774 -3.018 RESID 222 (F): CB 40.012 40.012 42.951 -2.939 RESID 222 (F): H 8.593 8.593 8.222 0.371 RESID 223 (S): N 113.626 113.626 116.168 -2.542 RESID 223 (S): HA 4.571 4.571 4.466 0.105 RESID 223 (S): CA 54.656 54.656 59.599 -4.943 RESID 223 (S): CB 61.500 61.500 63.919 -2.419 RESID 223 (S): H 10.174 10.174 8.964 1.210 RESID 224 (N): N 116.627 116.627 118.683 -2.056 RESID 224 (N): HA 5.065 5.065 5.000 0.065 RESID 224 (N): CA 49.080 49.080 52.742 -3.663 RESID 224 (N): CB 39.400 39.400 41.106 -1.706 RESID 224 (N): H 7.408 7.408 7.843 -0.435 RESID 226 (Q): N 119.285 119.285 119.739 -0.454 RESID 226 (Q): HA 3.963 3.963 4.189 -0.226 RESID 226 (Q): CA 56.956 56.956 58.606 -1.650 RESID 226 (Q): CB 24.619 24.619 27.923 -3.304 RESID 226 (Q): H 8.333 8.333 8.704 -0.371 RESID 227 (S): N 119.603 119.603 114.085 5.518 RESID 227 (S): HA 3.980 3.980 4.126 -0.146 RESID 227 (S): CA 59.900 59.900 60.680 -0.780 RESID 227 (S): H 8.552 8.552 8.314 0.238 RESID 228 (Y): N 119.238 119.238 123.142 -3.904 RESID 228 (Y): HA 3.092 3.092 3.498 -0.406 RESID 228 (Y): CA 57.647 57.647 60.636 -2.989 RESID 228 (Y): CB 35.000 35.000 38.347 -3.347 RESID 228 (Y): H 6.406 6.406 7.235 -0.829 RESID 229 (I): N 117.976 117.976 114.095 3.881 RESID 229 (I): HA 3.305 3.305 3.231 0.074 RESID 229 (I): CA 59.555 59.555 63.025 -3.470 RESID 229 (I): CB 33.770 33.770 37.443 -3.673 RESID 229 (I): H 8.335 8.335 7.696 0.639 RESID 230 (A): N 125.103 125.103 120.151 4.952 RESID 230 (A): HA 3.843 3.843 4.095 -0.252 RESID 230 (A): CA 51.974 51.974 53.814 -1.840 RESID 230 (A): CB 14.870 14.870 18.429 -3.559 RESID 230 (A): H 7.846 7.846 7.286 0.560 RESID 231 (A): N 121.300 121.300 120.131 1.169 RESID 231 (A): HA 2.892 2.892 3.074 -0.182 RESID 231 (A): CA 51.377 51.377 53.202 -1.825 RESID 231 (A): CB 15.256 15.256 18.931 -3.675 RESID 231 (A): H 7.089 7.089 6.942 0.147 RESID 232 (I): N 110.635 110.635 110.818 -0.183 RESID 232 (I): HA 3.606 3.606 4.324 -0.718 RESID 232 (I): CA 59.771 59.771 59.742 0.029 RESID 232 (I): CB 34.000 34.000 37.573 -3.573 RESID 232 (I): H 7.622 7.622 7.054 0.568 RESID 233 (S): N 116.296 116.296 116.759 -0.463 RESID 233 (S): HA 4.114 4.114 4.287 -0.173 RESID 233 (S): CA 57.670 57.670 59.519 -1.849 RESID 233 (S): CB 59.844 59.844 63.880 -4.037 RESID 233 (S): H 7.870 7.870 7.482 0.388 RESID 234 (A): N 124.630 124.630 121.789 2.841 RESID 234 (A): HA 4.325 4.325 4.540 -0.215 RESID 234 (A): CA 50.156 50.156 51.587 -1.431 RESID 234 (A): CB 15.990 15.990 20.721 -4.731 RESID 234 (A): H 7.149 7.149 6.918 0.231 RESID 235 (R): N 114.759 114.759 120.420 -5.661 RESID 235 (R): HA 3.765 3.765 3.987 -0.222 RESID 235 (R): CA 57.750 57.750 57.626 0.124 RESID 235 (R): CB 26.700 26.700 30.618 -3.918 RESID 235 (R): H 7.422 7.422 8.582 -1.160 RESID 236 (F): N 117.014 117.014 115.451 1.563 RESID 236 (F): HA 5.663 5.663 5.523 0.140 RESID 236 (F): CA 52.925 52.925 56.345 -3.420 RESID 236 (F): CB 38.604 38.604 41.106 -2.502 RESID 236 (F): H 8.421 8.421 7.665 0.756 RESID 237 (V): N 120.780 120.780 121.026 -0.246 RESID 237 (V): HA 4.319 4.319 4.636 -0.317 RESID 237 (V): CA 57.200 57.200 60.053 -2.853 RESID 237 (V): CB 32.790 32.790 34.001 -1.211 RESID 237 (V): H 8.742 8.742 8.111 0.631 RESID 238 (Q): N 126.744 126.744 120.542 6.202 RESID 238 (Q): HA 4.413 4.413 4.374 0.039 RESID 238 (Q): CA 51.800 51.800 55.091 -3.291 RESID 238 (Q): CB 24.970 24.970 29.509 -4.539 RESID 238 (Q): H 8.605 8.605 8.657 -0.052 RESID 239 (L): N 128.655 128.655 123.158 5.497 RESID 239 (L): HA 4.278 4.278 4.649 -0.371 RESID 239 (L): CA 51.400 51.400 53.912 -2.512 RESID 239 (L): CB 38.950 38.950 42.569 -3.619 RESID 239 (L): H 9.109 9.109 7.997 1.112 RESID 240 (Q): N 123.073 123.073 118.036 5.037 RESID 240 (Q): HA 5.158 5.158 4.239 0.919 RESID 240 (Q): CA 51.336 51.336 57.233 -5.897 RESID 240 (Q): CB 27.440 27.440 28.856 -1.416 RESID 240 (Q): H 7.914 7.914 7.767 0.147 RESID 241 (H): N 124.563 124.563 123.072 1.491 RESID 241 (H): HA 4.474 4.474 4.704 -0.230 RESID 241 (H): CA 53.544 53.544 56.137 -2.593 RESID 241 (H): CB 29.380 29.380 31.450 -2.070 RESID 241 (H): H 8.410 8.410 8.863 -0.453 RESID 243 (E): HA 4.184 4.184 4.545 -0.361 RESID 243 (E): CA 53.556 53.556 56.225 -2.670 RESID 244 (I): N 122.000 122.000 120.703 1.297 RESID 244 (I): CB 34.812 34.812 41.199 -6.387 RESID 244 (I): H 8.175 8.175 7.733 0.442 RESID 245 (D): N 128.457 128.457 121.964 6.493 RESID 245 (D): HA 5.239 5.239 4.723 0.516 RESID 245 (D): CA 50.399 50.399 53.819 -3.420 RESID 245 (D): CB 38.200 38.200 41.071 -2.871 RESID 245 (D): H 8.367 8.367 8.696 -0.329 RESID 246 (K): N 124.528 124.528 120.632 3.896 RESID 246 (K): HA 4.604 4.604 4.532 0.072 RESID 246 (K): CA 51.500 51.500 56.776 -5.276 RESID 246 (K): CB 33.700 33.700 33.810 -0.111 RESID 246 (K): H 8.604 8.604 8.191 0.413 RESID 247 (R): N 127.781 127.781 117.737 10.044 RESID 247 (R): HA 4.817 4.817 5.370 -0.553 RESID 247 (R): CA 53.000 53.000 54.743 -1.743 RESID 247 (R): CB 28.125 28.125 33.753 -5.628 RESID 247 (R): H 8.563 8.563 8.297 0.266 RESID 248 (V): N 121.150 121.150 118.359 2.791 RESID 248 (V): HA 4.909 4.909 4.420 0.488 RESID 248 (V): CA 56.105 56.105 61.028 -4.923 RESID 248 (V): CB 30.376 30.376 36.430 -6.054 RESID 248 (V): H 9.122 9.122 8.517 0.605 RESID 249 (E): N 121.810 121.810 125.745 -3.935 RESID 249 (E): HA 5.024 5.024 4.335 0.689 RESID 249 (E): CA 51.188 51.188 54.620 -3.433 RESID 249 (E): CB 29.344 29.344 31.419 -2.075 RESID 249 (E): H 8.178 8.178 8.382 -0.204 RESID 250 (V): N 124.485 124.485 121.779 2.706 RESID 250 (V): HA 5.101 5.101 5.327 -0.226 RESID 250 (V): CA 57.286 57.286 59.284 -1.998 RESID 250 (V): CB 30.926 30.926 35.595 -4.669 RESID 250 (V): H 9.034 9.034 8.599 0.435 RESID 251 (K): N 123.500 123.500 119.052 4.448 RESID 251 (K): HA 4.954 4.954 4.870 0.084 RESID 251 (K): CA 50.134 50.134 53.935 -3.801 RESID 251 (K): CB 31.500 31.500 34.527 -3.027 RESID 251 (K): H 8.909 8.909 8.904 0.005 RESID 252 (P): HA 4.559 4.559 4.594 -0.035 RESID 252 (P): CA 61.000 61.000 63.210 -2.210 RESID 252 (P): CB 29.156 29.156 31.625 -2.469 RESID 253 (Y): N 124.363 124.363 128.122 -3.759 RESID 253 (Y): HA 4.433 4.433 4.319 0.114 RESID 253 (Y): CA 56.244 56.244 58.034 -1.790 RESID 253 (Y): CB 37.156 37.156 38.465 -1.309 RESID 253 (Y): H 8.558 8.558 8.077 0.481 RESID 254 (V): HA 3.956 3.956 3.696 0.260 RESID 254 (V): CA 58.105 58.105 63.164 -5.059 RESID 254 (V): CB 29.956 29.956 30.847 -0.891 N HA C CA CB H RESID 58 (E): 2.165 ----- ----- ----- ----- 0.548 RESID 59 (R): 2.978 ----- ----- ----- ----- 0.075 RESID 60 (V): 3.287 0.630 ----- -5.171 -2.249 -0.114 RESID 61 (E): -0.766 -0.346 ----- -1.082 -5.112 1.040 RESID 62 (R): ----- ----- ----- ----- 1.164 ----- RESID 63 (Y): 4.293 1.150 ----- -4.827 1.911 0.438 RESID 64 (S): -4.606 ----- ----- ----- ----- 0.144 RESID 65 (R): 9.740 0.583 ----- -1.137 -1.419 0.596 RESID 66 (K): 3.338 0.111 ----- -2.620 ----- 1.137 RESID 67 (V): 9.201 -0.296 ----- -2.192 -2.781 1.194 RESID 68 (F): 3.123 ----- ----- ----- -4.936 -1.380 RESID 69 (V): 4.364 0.491 ----- -3.284 -3.362 -0.522 RESID 70 (G): -3.353 ----- ----- ----- ----- 1.291 RESID 71 (G): 5.267 ----- ----- -3.022 ----- -0.594 RESID 72 (L): ----- -0.460 ----- -3.096 ----- ----- RESID 74 (P): ----- 0.008 ----- -3.245 ----- ----- RESID 75 (D): -2.530 -0.589 ----- -3.794 -4.971 0.146 RESID 76 (I): 3.361 ----- ----- ----- -2.623 -0.160 RESID 77 (D): 6.306 0.280 ----- -3.812 -2.668 -0.014 RESID 78 (E): -0.777 -0.315 ----- -2.484 -0.192 -0.196 RESID 79 (D): 3.813 -0.153 ----- -2.593 -4.505 -0.176 RESID 80 (E): 2.813 0.037 ----- -3.161 -2.914 0.780 RESID 81 (I): 8.174 -0.385 ----- -0.892 -2.582 1.205 RESID 82 (T): -0.817 -0.522 ----- -1.706 -3.149 0.651 RESID 83 (A): 1.009 -0.408 ----- -1.752 -3.538 0.820 RESID 84 (S): -1.572 0.037 ----- -2.360 -2.908 0.148 RESID 85 (F): -2.965 -0.072 ----- -1.218 -0.580 -0.200 RESID 86 (R): 0.115 ----- ----- ----- -3.928 0.866 RESID 87 (R): -0.227 -0.027 ----- -3.857 -3.404 -0.326 RESID 88 (F): 0.504 -0.204 ----- -1.882 -4.119 0.310 RESID 89 (G): 4.111 ----- ----- -2.675 ----- 0.219 RESID 90 (P): ----- -0.303 ----- -2.701 -2.849 ----- RESID 91 (L): 3.363 0.185 ----- -1.777 -4.353 0.071 RESID 92 (I): -1.406 -0.344 ----- -2.605 -3.122 -1.490 RESID 93 (V): 2.966 ----- ----- ----- -4.215 -0.007 RESID 94 (D): 0.708 ----- ----- ----- -1.515 0.080 RESID 95 (W): -1.048 ----- ----- ----- ----- -0.002 RESID 98 (K): 1.848 -0.017 ----- 0.350 ----- 0.230 RESID 99 (A): ----- 0.158 ----- -2.848 -2.762 ----- RESID 100 (E): -4.629 -0.029 ----- -1.524 ----- -0.360 RESID 104 (Y): -4.769 ----- ----- ----- ----- -0.706 RESID 105 (F): -3.730 0.167 ----- -5.303 -3.360 -0.058 RESID 108 (K): -0.597 ----- ----- ----- ----- -0.069 RESID 110 (Y): -0.022 1.329 ----- -6.758 ----- 0.450 RESID 111 (A): -1.461 -0.239 ----- -3.407 -4.049 0.603 RESID 112 (F): 0.001 0.090 ----- -4.567 -4.460 0.895 RESID 113 (L): -0.878 -0.808 ----- -5.045 -5.693 0.447 RESID 114 (L): 2.679 ----- ----- ----- -7.409 -0.065 RESID 115 (F): 5.245 0.188 ----- -0.552 -3.583 1.052 RESID 116 (Q): 4.054 -0.647 ----- -0.506 -3.574 -0.756 RESID 117 (D): -3.327 0.171 ----- -4.740 0.108 0.673 RESID 118 (E): 1.351 -0.382 ----- -1.701 ----- 0.274 RESID 119 (S): 1.888 ----- ----- ----- -1.802 0.564 RESID 120 (S): 2.232 -0.271 ----- -1.854 -2.426 0.086 RESID 121 (V): -0.195 0.517 ----- -5.024 -3.824 0.207 RESID 122 (Q): -3.564 -0.256 ----- -3.117 -3.067 -0.343 RESID 123 (A): -0.923 -0.008 ----- -2.716 -3.387 -0.315 RESID 124 (L): 5.684 0.161 ----- -2.695 -3.456 0.366 RESID 125 (I): 3.417 -0.524 ----- -0.646 -3.679 0.760 RESID 126 (D): -1.832 -0.203 ----- -1.905 -4.276 0.632 RESID 127 (A): -1.096 -0.137 ----- -2.343 -1.085 -0.064 RESID 128 (C): -0.265 -0.638 ----- 1.549 -3.584 -0.277 RESID 129 (I): -0.078 -0.087 ----- -3.564 -2.723 0.423 RESID 130 (E): 4.862 0.409 ----- -3.294 -5.043 0.108 RESID 131 (E): 7.193 -0.115 ----- -2.090 -2.666 0.257 RESID 132 (D): ----- -0.165 ----- -3.995 -3.714 ----- RESID 133 (G): -1.485 ----- ----- -2.731 ----- 0.856 RESID 134 (K): 4.359 -0.244 ----- -3.072 ----- 0.501 RESID 135 (L): 3.789 0.067 ----- -2.620 -3.971 0.200 RESID 136 (Y): -0.452 0.233 ----- -3.764 -2.604 0.140 RESID 137 (L): 2.466 ----- ----- ----- -3.001 -0.409 RESID 138 (C): 4.375 -0.587 ----- -1.093 -6.222 -0.284 RESID 139 (V): 1.935 -0.104 ----- -3.169 ----- 0.750 RESID 140 (S): 1.278 0.764 ----- -4.695 -0.720 -0.124 RESID 141 (S): 7.197 ----- ----- ----- ----- 1.320 RESID 142 (P): ----- -0.327 ----- -0.420 ----- ----- RESID 143 (T): -10.708 0.034 ----- -5.088 -1.716 -0.822 RESID 144 (I): 5.054 -0.081 ----- -0.808 -3.909 0.072 RESID 145 (K): 2.254 0.344 ----- -5.682 -1.548 -0.055 RESID 146 (D): 2.998 -0.383 ----- -3.308 -5.040 0.440 RESID 147 (K): 2.493 ----- ----- ----- ----- 0.329 RESID 148 (P): ----- ----- ----- ----- -4.424 ----- RESID 149 (V): 5.675 0.427 ----- -2.986 -5.171 0.202 RESID 150 (Q): 2.078 ----- ----- ----- -4.511 0.917 RESID 151 (I): 9.951 ----- ----- ----- -6.532 0.426 RESID 152 (R): 0.735 0.453 ----- -3.863 ----- 0.478 RESID 153 (P): ----- 0.771 ----- -3.916 -1.808 ----- RESID 154 (W): 2.611 0.456 ----- -2.935 ----- 2.829 RESID 155 (N): 7.377 -0.278 ----- -2.303 -5.563 0.560 RESID 156 (L): 3.500 -0.507 ----- -1.468 -3.249 -0.383 RESID 157 (S): -2.376 -0.080 ----- -3.121 -3.308 0.670 RESID 158 (D): -0.033 -0.032 ----- -1.563 -4.904 -0.166 RESID 159 (S): -3.684 0.064 ----- -4.217 -2.974 -0.619 RESID 160 (D): 4.122 0.483 ----- -1.766 -0.885 -0.195 RESID 161 (F): 2.402 ----- ----- ----- -4.918 0.186 RESID 162 (V): 5.131 -0.319 ----- -0.895 -6.459 0.493 RESID 163 (M): 2.666 -0.620 ----- -2.099 -2.260 -1.157 RESID 164 (D): -4.023 ----- ----- ----- -3.908 -0.191 RESID 166 (S): 2.435 -0.205 ----- -1.889 ----- -0.192 RESID 167 (Q): -3.317 ----- ----- ----- -1.744 -0.850 RESID 168 (P): ----- -0.116 ----- -4.087 -3.234 ----- RESID 169 (L): 1.579 -0.726 ----- -2.268 -7.131 0.055 RESID 170 (D): 4.659 0.073 ----- -5.260 -4.361 -0.074 RESID 171 (P): ----- -0.307 ----- -2.034 ----- ----- RESID 172 (R): -3.793 -0.146 ----- -1.355 -3.307 -0.480 RESID 173 (K): -0.440 -0.297 ----- -2.583 -3.114 -0.200 RESID 174 (T): 0.776 0.508 ----- -3.657 -5.657 -0.018 RESID 175 (I): -5.262 0.287 ----- -2.765 -5.627 0.942 RESID 176 (F): -3.526 -0.285 ----- -1.283 -3.847 0.759 RESID 177 (V): 5.977 ----- ----- ----- -5.271 0.301 RESID 178 (G): 2.169 ----- ----- -2.313 ----- 0.326 RESID 179 (G): 4.185 ----- ----- -2.524 ----- -0.556 RESID 180 (V): -1.494 -0.860 ----- -1.919 -3.552 -1.023 RESID 184 (L): 2.838 0.048 ----- -2.530 -0.151 -0.131 RESID 185 (R): 3.922 0.696 ----- -3.667 ----- 0.626 RESID 186 (A): -2.033 -0.563 ----- -1.038 -4.513 0.329 RESID 187 (V): -3.198 -0.093 ----- -5.781 -3.769 0.719 RESID 188 (E): 2.188 -0.234 ----- -3.580 ----- -1.923 RESID 189 (L): -1.218 -0.323 ----- -2.727 -3.997 0.176 RESID 190 (A): -3.806 -0.370 ----- -2.547 -3.467 0.766 RESID 191 (M): 0.547 -0.399 ----- -2.983 -3.825 0.368 RESID 192 (I): -0.681 -0.358 ----- -2.394 -2.140 0.745 RESID 193 (M): -0.855 -0.085 ----- -2.313 -2.969 0.150 RESID 194 (D): 2.339 -0.327 ----- -0.977 -1.216 1.009 RESID 195 (R): 0.050 -0.228 ----- -1.640 -3.392 0.564 RESID 196 (L): -0.474 -0.361 ----- -1.123 -3.931 -0.305 RESID 197 (Y): -3.006 0.244 ----- -1.197 0.327 0.482 RESID 198 (G): 2.402 ----- ----- -4.890 ----- -0.010 RESID 199 (G): -10.970 ----- ----- -0.513 ----- -0.413 RESID 200 (V): 1.065 -0.111 ----- -2.458 ----- 0.276 RESID 201 (C): -2.048 0.215 ----- -4.195 -4.355 0.445 RESID 202 (Y): 6.170 0.657 ----- -3.428 -1.775 0.277 RESID 203 (A): 4.565 ----- ----- ----- -1.676 -0.260 RESID 204 (G): 0.716 ----- ----- -4.360 ----- 0.768 RESID 205 (I): 2.570 -0.603 ----- -5.309 -4.664 0.838 RESID 206 (D): 1.700 ----- ----- ----- -0.986 0.027 RESID 207 (T): -2.196 ----- ----- ----- -0.784 0.381 RESID 208 (D): -3.326 ----- ----- ----- -5.117 0.939 RESID 209 (P): ----- 0.098 ----- -2.547 ----- ----- RESID 210 (E): -1.404 0.160 ----- 0.015 0.261 -0.479 RESID 211 (L): 5.891 1.422 ----- -4.415 ----- 2.326 RESID 212 (K): 3.957 0.064 ----- -2.378 ----- 0.973 RESID 213 (Y): 2.673 ----- ----- ----- ----- 0.444 RESID 214 (P): ----- 0.386 ----- -3.046 ----- ----- RESID 215 (K): -2.601 0.085 ----- -2.592 -2.321 -0.189 RESID 216 (G): 2.795 ----- ----- -2.577 ----- 0.002 RESID 217 (A): -0.052 0.425 ----- -2.621 -1.443 0.202 RESID 218 (G): -0.414 ----- ----- -0.818 ----- 0.031 RESID 219 (R): 0.823 0.184 ----- -2.892 -2.140 0.454 RESID 220 (V): -1.442 ----- ----- ----- -4.421 0.339 RESID 221 (A): 3.532 -0.051 ----- -1.891 -2.819 0.269 RESID 222 (F): 1.452 0.450 ----- -3.018 -2.939 0.371 RESID 223 (S): -2.542 0.105 ----- -4.943 -2.419 1.210 RESID 224 (N): -2.056 0.065 ----- -3.663 -1.706 -0.435 RESID 226 (Q): -0.454 -0.226 ----- -1.650 -3.304 -0.371 RESID 227 (S): 5.518 -0.146 ----- -0.780 ----- 0.238 RESID 228 (Y): -3.904 -0.406 ----- -2.989 -3.347 -0.829 RESID 229 (I): 3.881 0.074 ----- -3.470 -3.673 0.639 RESID 230 (A): 4.952 -0.252 ----- -1.840 -3.559 0.560 RESID 231 (A): 1.169 -0.182 ----- -1.825 -3.675 0.147 RESID 232 (I): -0.183 -0.718 ----- 0.029 -3.573 0.568 RESID 233 (S): -0.463 -0.173 ----- -1.849 -4.037 0.388 RESID 234 (A): 2.841 -0.215 ----- -1.431 -4.731 0.231 RESID 235 (R): -5.661 -0.222 ----- 0.124 -3.918 -1.160 RESID 236 (F): 1.563 0.140 ----- -3.420 -2.502 0.756 RESID 237 (V): -0.246 -0.317 ----- -2.853 -1.211 0.631 RESID 238 (Q): 6.202 0.039 ----- -3.291 -4.539 -0.052 RESID 239 (L): 5.497 -0.371 ----- -2.512 -3.619 1.112 RESID 240 (Q): 5.037 0.919 ----- -5.897 -1.416 0.147 RESID 241 (H): 1.491 -0.230 ----- -2.593 -2.070 -0.453 RESID 243 (E): ----- -0.361 ----- -2.670 ----- ----- RESID 244 (I): 1.297 ----- ----- ----- -6.387 0.442 RESID 245 (D): 6.493 0.516 ----- -3.420 -2.871 -0.329 RESID 246 (K): 3.896 0.072 ----- -5.276 -0.111 0.413 RESID 247 (R): 10.044 -0.553 ----- -1.743 -5.628 0.266 RESID 248 (V): 2.791 0.488 ----- -4.923 -6.054 0.605 RESID 249 (E): -3.935 0.689 ----- -3.433 -2.075 -0.204 RESID 250 (V): 2.706 -0.226 ----- -1.998 -4.669 0.435 RESID 251 (K): 4.448 0.084 ----- -3.801 -3.027 0.005 RESID 252 (P): ----- -0.035 ----- -2.210 -2.469 ----- RESID 253 (Y): -3.759 0.114 ----- -1.790 -1.309 0.481 RESID 254 (V): ----- 0.260 ----- -5.059 -0.891 ----- DATA CS_STAT_INFO N RMS: 3.786 ppm Count: 166 Average Difference: -1.221 +/- 3.594 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 160 Average Difference: 0.018 +/- 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: 3.072 ppm Count: 150 Average Difference: 2.722 +/- 1.429 ppm DATA CS_STAT_INFO CB RMS: 3.617 ppm Count: 140 Average Difference: 3.218 +/- 1.658 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 166 Average Difference: -0.208 +/- 0.616 ppm