For BMRB entry 17780: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 91 (Q): N 119.729 119.729 119.174 0.555 RESID 91 (Q): HA 4.407 4.407 4.720 -0.313 RESID 91 (Q): CA 55.969 55.969 57.208 -1.239 RESID 91 (Q): CB 29.576 29.576 29.192 0.384 RESID 91 (Q): H 8.267 8.267 10.062 -1.795 RESID 92 (G): N 110.081 110.081 109.200 0.881 RESID 92 (G): CA 45.115 45.115 43.954 1.161 RESID 92 (G): H 8.515 8.515 8.037 0.478 RESID 93 (G): N 108.748 108.748 107.454 1.294 RESID 93 (G): CA 45.228 45.228 44.447 0.781 RESID 93 (G): H 8.331 8.331 8.276 0.055 RESID 94 (G): N 108.857 108.857 107.825 1.032 RESID 94 (G): CA 45.172 45.172 45.882 -0.710 RESID 94 (G): H 8.362 8.362 9.383 -1.021 RESID 95 (T): N 113.538 113.538 113.560 -0.022 RESID 95 (T): HA 4.282 4.282 4.979 -0.697 RESID 95 (T): CA 61.906 61.906 61.872 0.034 RESID 95 (T): CB 69.711 69.711 70.516 -0.805 RESID 95 (T): H 8.129 8.129 9.012 -0.883 RESID 96 (H): N 121.027 121.027 119.580 1.447 RESID 96 (H): HA 4.713 4.713 5.242 -0.529 RESID 96 (H): CA 55.169 55.169 55.249 -0.080 RESID 96 (H): CB 29.575 29.575 31.602 -2.027 RESID 96 (H): H 8.497 8.497 8.617 -0.120 RESID 97 (S): N 117.031 117.031 116.300 0.731 RESID 97 (S): HA 4.405 4.405 5.013 -0.608 RESID 97 (S): CA 58.379 58.379 57.173 1.206 RESID 97 (S): CB 63.535 63.535 66.106 -2.571 RESID 97 (S): H 8.275 8.275 8.943 -0.668 RESID 98 (Q): N 122.084 122.084 118.998 3.086 RESID 98 (Q): HA 4.279 4.279 5.163 -0.884 RESID 98 (Q): CA 55.970 55.970 55.279 0.691 RESID 98 (Q): CB 29.157 29.157 31.099 -1.942 RESID 98 (Q): H 8.462 8.462 9.093 -0.631 RESID 99 (W): N 121.630 121.630 122.995 -1.365 RESID 99 (W): HA 4.676 4.676 5.260 -0.584 RESID 99 (W): CA 57.046 57.046 57.283 -0.237 RESID 99 (W): CB 29.440 29.440 31.214 -1.774 RESID 99 (W): H 8.086 8.086 9.258 -1.172 RESID 100 (N): N 120.591 120.591 119.498 1.093 RESID 100 (N): HA 4.602 4.602 4.363 0.239 RESID 100 (N): CA 52.675 52.675 51.753 0.922 RESID 100 (N): CB 38.781 38.781 39.821 -1.040 RESID 100 (N): H 8.095 8.095 7.585 0.510 RESID 101 (K): N 122.656 122.656 119.835 2.821 RESID 101 (K): HA 4.435 4.435 4.056 0.379 RESID 101 (K): CA 54.139 54.139 53.741 0.398 RESID 101 (K): CB 32.474 32.474 32.667 -0.193 RESID 101 (K): H 7.985 7.985 8.046 -0.061 RESID 102 (P): HA 4.425 4.425 4.378 0.047 RESID 102 (P): CA 63.065 63.065 63.550 -0.485 RESID 102 (P): CB 32.056 32.056 32.210 -0.154 RESID 103 (S): N 116.881 116.881 113.299 3.582 RESID 103 (S): HA 4.430 4.430 4.180 0.250 RESID 103 (S): CA 57.973 57.973 58.986 -1.014 RESID 103 (S): CB 63.669 63.669 62.378 1.291 RESID 103 (S): H 8.420 8.420 7.996 0.424 RESID 104 (K): N 124.163 124.163 120.830 3.333 RESID 104 (K): HA 4.620 4.620 4.404 0.216 RESID 104 (K): CA 54.160 54.160 55.051 -0.891 RESID 104 (K): CB 32.606 32.606 32.373 0.233 RESID 104 (K): H 8.321 8.321 7.755 0.566 RESID 105 (P): HA 4.412 4.412 4.558 -0.146 RESID 105 (P): CA 63.012 63.012 62.953 0.059 RESID 105 (P): CB 32.152 32.152 32.560 -0.408 RESID 106 (K): N 122.072 122.072 118.656 3.416 RESID 106 (K): HA 4.338 4.338 4.484 -0.146 RESID 106 (K): CA 56.299 56.299 55.638 0.661 RESID 106 (K): CB 32.928 32.928 32.631 0.297 RESID 106 (K): H 8.516 8.516 8.434 0.082 RESID 107 (T): N 115.252 115.252 114.540 0.712 RESID 107 (T): HA 4.323 4.323 4.283 0.040 RESID 107 (T): CA 61.523 61.523 63.130 -1.607 RESID 107 (T): CB 69.778 69.778 69.020 0.758 RESID 107 (T): H 8.133 8.133 8.211 -0.078 RESID 108 (N): N 121.344 121.344 122.219 -0.875 RESID 108 (N): HA 4.712 4.712 4.825 -0.113 RESID 108 (N): CA 53.019 53.019 52.239 0.780 RESID 108 (N): CB 38.728 38.728 40.325 -1.597 RESID 108 (N): H 8.537 8.537 8.344 0.193 RESID 109 (M): N 121.309 121.309 119.777 1.532 RESID 109 (M): HA 4.437 4.437 4.791 -0.354 RESID 109 (M): CA 55.446 55.446 55.533 -0.087 RESID 109 (M): CB 32.809 32.809 33.633 -0.824 RESID 109 (M): H 8.346 8.346 8.598 -0.252 RESID 110 (K): N 122.292 122.292 121.170 1.122 RESID 110 (K): HA 4.237 4.237 4.652 -0.415 RESID 110 (K): CA 56.394 56.394 55.814 0.580 RESID 110 (K): CB 32.923 32.923 32.753 0.170 RESID 110 (K): H 8.300 8.300 8.855 -0.555 RESID 111 (H): N 120.193 120.193 119.733 0.460 RESID 111 (H): HA 4.642 4.642 4.707 -0.065 RESID 111 (H): CA 55.391 55.391 55.699 -0.308 RESID 111 (H): CB 29.501 29.501 29.487 0.014 RESID 111 (H): H 8.406 8.406 8.136 0.270 RESID 112 (M): N 122.529 122.529 124.256 -1.727 RESID 112 (M): HA 4.464 4.464 4.715 -0.251 RESID 112 (M): CA 55.125 55.125 54.994 0.131 RESID 112 (M): CB 32.930 32.930 35.405 -2.475 RESID 112 (M): H 8.326 8.326 8.670 -0.344 RESID 113 (A): N 125.642 125.642 122.368 3.274 RESID 113 (A): HA 4.315 4.315 5.338 -1.023 RESID 113 (A): CA 52.521 52.521 51.718 0.803 RESID 113 (A): CB 19.181 19.181 21.154 -1.973 RESID 113 (A): H 8.370 8.370 8.910 -0.540 RESID 114 (G): N 108.473 108.473 107.091 1.382 RESID 114 (G): CA 45.175 45.175 45.129 0.046 RESID 114 (G): H 8.373 8.373 8.321 0.052 RESID 115 (A): N 123.872 123.872 121.337 2.535 RESID 115 (A): HA 4.316 4.316 4.810 -0.494 RESID 115 (A): CA 52.496 52.496 51.562 0.934 RESID 115 (A): CB 19.181 19.181 19.989 -0.808 RESID 115 (A): H 8.134 8.134 8.266 -0.132 RESID 116 (A): N 123.172 123.172 123.586 -0.414 RESID 116 (A): HA 4.287 4.287 4.474 -0.187 RESID 116 (A): CA 52.464 52.464 52.238 0.226 RESID 116 (A): CB 19.180 19.180 19.349 -0.169 RESID 116 (A): H 8.268 8.268 8.542 -0.274 RESID 117 (A): N 123.253 123.253 122.308 0.945 RESID 117 (A): HA 4.277 4.277 5.313 -1.036 RESID 117 (A): CA 52.383 52.383 52.059 0.325 RESID 117 (A): CB 19.156 19.156 21.033 -1.877 RESID 117 (A): H 8.169 8.169 9.091 -0.922 RESID 118 (A): N 123.225 123.225 122.930 0.295 RESID 118 (A): HA 4.282 4.282 4.546 -0.264 RESID 118 (A): CA 52.469 52.469 51.753 0.716 RESID 118 (A): CB 19.129 19.129 19.924 -0.795 RESID 118 (A): H 8.204 8.204 8.343 -0.139 RESID 119 (G): N 107.906 107.906 106.918 0.988 RESID 119 (G): CA 45.089 45.089 45.027 0.062 RESID 119 (G): H 8.271 8.271 8.442 -0.171 RESID 120 (A): N 123.540 123.540 123.409 0.131 RESID 120 (A): HA 4.339 4.339 4.574 -0.235 RESID 120 (A): CA 52.282 52.282 52.706 -0.424 RESID 120 (A): CB 19.432 19.432 19.384 0.048 RESID 120 (A): H 8.039 8.039 7.811 0.228 RESID 121 (V): N 119.579 119.579 112.749 6.830 RESID 121 (V): HA 4.117 4.117 3.749 0.368 RESID 121 (V): CA 62.142 62.142 63.591 -1.449 RESID 121 (V): CB 32.673 32.673 30.175 2.498 RESID 121 (V): H 8.109 8.109 8.687 -0.578 RESID 122 (V): N 124.655 124.655 121.640 3.015 RESID 122 (V): HA 4.081 4.081 3.904 0.177 RESID 122 (V): CA 62.430 62.430 65.258 -2.828 RESID 122 (V): CB 32.675 32.675 31.310 1.365 RESID 122 (V): H 8.262 8.262 7.485 0.777 RESID 123 (G): N 113.165 113.165 107.647 5.518 RESID 123 (G): CA 45.264 45.264 44.873 0.391 RESID 123 (G): H 8.528 8.528 8.307 0.221 RESID 124 (G): N 108.440 108.440 111.603 -3.163 RESID 124 (G): CA 45.264 45.264 45.792 -0.528 RESID 124 (G): H 8.245 8.245 8.228 0.017 RESID 125 (L): N 121.679 121.679 119.394 2.285 RESID 125 (L): HA 4.340 4.340 4.748 -0.408 RESID 125 (L): CA 54.808 54.808 54.995 -0.187 RESID 125 (L): CB 42.417 42.417 43.549 -1.132 RESID 125 (L): H 8.233 8.233 7.429 0.804 RESID 126 (G): N 109.818 109.818 106.528 3.290 RESID 126 (G): CA 46.266 46.266 45.863 0.403 RESID 126 (G): H 8.511 8.511 8.587 -0.076 RESID 127 (G): N 109.485 109.485 106.912 2.573 RESID 127 (G): CA 45.029 45.029 44.805 0.224 RESID 127 (G): H 8.374 8.374 7.968 0.406 RESID 128 (Y): N 117.683 117.683 122.133 -4.450 RESID 128 (Y): HA 4.501 4.501 4.693 -0.192 RESID 128 (Y): CA 58.050 58.050 56.751 1.300 RESID 128 (Y): CB 40.362 40.362 41.906 -1.544 RESID 128 (Y): H 7.746 7.746 7.846 -0.100 RESID 129 (M): N 120.902 120.902 116.720 4.182 RESID 129 (M): HA 4.534 4.534 4.721 -0.187 RESID 129 (M): CA 53.516 53.516 53.384 0.132 RESID 129 (M): CB 34.851 34.851 36.885 -2.034 RESID 129 (M): H 9.005 9.005 8.693 0.312 RESID 130 (L): N 121.514 121.514 114.745 6.769 RESID 130 (L): HA 4.464 4.464 5.221 -0.757 RESID 130 (L): CA 53.359 53.359 52.717 0.642 RESID 130 (L): CB 43.482 43.482 44.088 -0.606 RESID 130 (L): H 8.034 8.034 8.208 -0.174 RESID 131 (G): N 114.895 114.895 107.993 6.902 RESID 131 (G): CA 44.698 44.698 44.944 -0.246 RESID 131 (G): H 9.375 9.375 8.618 0.757 RESID 132 (S): N 113.692 113.692 117.368 -3.676 RESID 132 (S): HA 4.429 4.429 4.419 0.010 RESID 132 (S): CA 58.191 58.191 58.783 -0.592 RESID 132 (S): CB 63.938 63.938 63.535 0.403 RESID 132 (S): H 8.345 8.345 8.284 0.061 RESID 133 (A): N 125.505 125.505 124.285 1.220 RESID 133 (A): HA 4.437 4.437 4.576 -0.139 RESID 133 (A): CA 52.936 52.936 52.068 0.868 RESID 133 (A): CB 18.412 18.412 20.636 -2.224 RESID 133 (A): H 8.735 8.735 8.258 0.476 RESID 134 (M): N 120.707 120.707 123.192 -2.485 RESID 134 (M): HA 4.756 4.756 5.013 -0.257 RESID 134 (M): CA 54.242 54.242 53.952 0.290 RESID 134 (M): CB 36.727 36.727 35.432 1.295 RESID 134 (M): H 8.686 8.686 8.501 0.185 RESID 135 (S): N 116.235 116.235 116.807 -0.572 RESID 135 (S): HA 4.375 4.375 4.487 -0.112 RESID 135 (S): CA 58.410 58.410 58.354 0.056 RESID 135 (S): CB 63.016 63.016 63.740 -0.724 RESID 135 (S): H 8.397 8.397 8.401 -0.004 RESID 136 (R): N 126.632 126.632 124.265 2.367 RESID 136 (R): HA 4.406 4.406 4.573 -0.167 RESID 136 (R): CA 54.783 54.783 54.837 -0.054 RESID 136 (R): CB 29.040 29.040 29.957 -0.917 RESID 136 (R): H 8.668 8.668 8.645 0.023 RESID 137 (P): HA 4.422 4.422 4.572 -0.150 RESID 137 (P): CA 62.327 62.327 62.540 -0.213 RESID 137 (P): CB 32.269 32.269 32.677 -0.408 RESID 138 (I): N 122.521 122.521 119.845 2.676 RESID 138 (I): HA 4.148 4.148 4.121 0.027 RESID 138 (I): CA 60.916 60.916 60.544 0.372 RESID 138 (I): CB 36.234 36.234 39.103 -2.869 RESID 138 (I): H 8.603 8.603 8.085 0.518 RESID 139 (I): N 126.683 126.683 125.874 0.809 RESID 139 (I): HA 3.927 3.927 3.769 0.158 RESID 139 (I): CA 58.700 58.700 58.703 -0.003 RESID 139 (I): CB 39.345 39.345 40.703 -1.357 RESID 139 (I): H 6.514 6.514 8.044 -1.530 RESID 140 (H): N 121.997 121.997 122.228 -0.231 RESID 140 (H): HA 4.918 4.918 4.436 0.482 RESID 140 (H): CA 54.065 54.065 55.292 -1.227 RESID 140 (H): CB 29.466 29.466 27.945 1.521 RESID 140 (H): H 8.203 8.203 7.426 0.777 RESID 141 (F): N 124.334 124.334 123.014 1.320 RESID 141 (F): HA 4.348 4.348 4.470 -0.122 RESID 141 (F): CA 59.251 59.251 58.801 0.450 RESID 141 (F): CB 41.448 41.448 39.662 1.786 RESID 141 (F): H 10.160 10.160 7.796 2.364 RESID 142 (G): N 108.368 108.368 105.756 2.612 RESID 142 (G): CA 45.516 45.516 45.017 0.499 RESID 142 (G): H 8.984 8.984 8.213 0.771 RESID 143 (S): N 111.819 111.819 114.408 -2.589 RESID 143 (S): HA 4.810 4.810 4.592 0.218 RESID 143 (S): CA 56.498 56.498 57.171 -0.673 RESID 143 (S): CB 65.964 65.964 64.576 1.388 RESID 143 (S): H 7.334 7.334 7.690 -0.356 RESID 144 (D): N 124.249 124.249 122.648 1.601 RESID 144 (D): HA 4.500 4.500 4.527 -0.027 RESID 144 (D): CA 57.493 57.493 56.842 0.651 RESID 144 (D): CB 40.664 40.664 40.657 0.007 RESID 144 (D): H 9.014 9.014 8.690 0.324 RESID 145 (Y): N 118.991 118.991 115.209 3.782 RESID 145 (Y): HA 4.196 4.196 4.393 -0.197 RESID 145 (Y): CA 61.351 61.351 59.409 1.942 RESID 145 (Y): CB 38.075 38.075 37.065 1.010 RESID 145 (Y): H 8.551 8.551 7.609 0.942 RESID 146 (E): N 119.217 119.217 120.188 -0.971 RESID 146 (E): HA 3.563 3.563 4.435 -0.872 RESID 146 (E): CA 59.921 59.921 59.038 0.883 RESID 146 (E): CB 30.297 30.297 29.506 0.791 RESID 146 (E): H 7.741 7.741 7.631 0.110 RESID 147 (D): N 119.565 119.565 120.732 -1.167 RESID 147 (D): HA 4.498 4.498 4.569 -0.071 RESID 147 (D): CA 58.185 58.185 57.573 0.612 RESID 147 (D): CB 40.598 40.598 41.002 -0.404 RESID 147 (D): H 8.139 8.139 8.188 -0.049 RESID 148 (R): N 120.296 120.296 118.468 1.828 RESID 148 (R): HA 4.004 4.004 4.077 -0.073 RESID 148 (R): CA 59.393 59.393 58.713 0.680 RESID 148 (R): CB 29.910 29.910 29.823 0.087 RESID 148 (R): H 8.181 8.181 7.734 0.447 RESID 149 (Y): N 121.152 121.152 121.404 -0.252 RESID 149 (Y): HA 3.819 3.819 4.219 -0.400 RESID 149 (Y): CA 62.195 62.195 60.009 2.186 RESID 149 (Y): CB 37.808 37.808 38.326 -0.518 RESID 149 (Y): H 8.333 8.333 7.517 0.816 RESID 150 (Y): N 120.365 120.365 121.380 -1.015 RESID 150 (Y): HA 4.122 4.122 3.419 0.703 RESID 150 (Y): CA 62.969 62.969 60.660 2.308 RESID 150 (Y): CB 38.207 38.207 37.921 0.286 RESID 150 (Y): H 8.942 8.942 8.279 0.663 RESID 151 (R): N 117.982 117.982 116.667 1.315 RESID 151 (R): HA 3.938 3.938 3.370 0.568 RESID 151 (R): CA 59.940 59.940 58.569 1.371 RESID 151 (R): CB 29.731 29.731 29.555 0.176 RESID 151 (R): H 7.938 7.938 7.446 0.492 RESID 152 (E): N 116.389 116.389 118.988 -2.599 RESID 152 (E): HA 4.059 4.059 4.162 -0.103 RESID 152 (E): CA 57.990 57.990 59.371 -1.381 RESID 152 (E): CB 29.915 29.915 29.285 0.630 RESID 152 (E): H 8.068 8.068 7.824 0.244 RESID 153 (N): N 114.690 114.690 116.065 -1.375 RESID 153 (N): HA 4.406 4.406 4.407 -0.001 RESID 153 (N): CA 54.814 54.814 54.255 0.559 RESID 153 (N): CB 41.178 41.178 37.550 3.628 RESID 153 (N): H 7.525 7.525 7.451 0.074 RESID 154 (M): N 119.058 119.058 121.063 -2.005 RESID 154 (M): HA 3.417 3.417 3.416 0.001 RESID 154 (M): CA 59.193 59.193 58.400 0.793 RESID 154 (M): CB 30.258 30.258 31.588 -1.330 RESID 154 (M): H 7.993 7.993 7.380 0.613 RESID 155 (H): N 116.083 116.083 116.983 -0.900 RESID 155 (H): HA 4.208 4.208 4.222 -0.014 RESID 155 (H): CA 57.382 57.382 59.282 -1.900 RESID 155 (H): CB 28.955 28.955 29.398 -0.443 RESID 155 (H): H 7.988 7.988 7.358 0.630 RESID 156 (R): N 118.993 118.993 116.923 2.070 RESID 156 (R): HA 4.133 4.133 4.366 -0.233 RESID 156 (R): CA 56.135 56.135 56.275 -0.140 RESID 156 (R): CB 30.521 30.521 31.071 -0.550 RESID 156 (R): H 7.488 7.488 7.573 -0.085 RESID 157 (Y): N 121.321 121.321 118.780 2.541 RESID 157 (Y): HA 4.991 4.991 4.751 0.240 RESID 157 (Y): CA 52.644 52.644 53.625 -0.981 RESID 157 (Y): CB 34.873 34.873 37.697 -2.824 RESID 157 (Y): H 7.433 7.433 7.375 0.058 RESID 158 (P): HA 4.338 4.338 4.467 -0.129 RESID 158 (P): CA 63.651 63.651 62.821 0.830 RESID 158 (P): CB 32.005 32.005 33.197 -1.192 RESID 159 (N): N 116.696 116.696 116.998 -0.302 RESID 159 (N): HA 4.690 4.690 4.669 0.021 RESID 159 (N): CA 51.997 51.997 53.324 -1.327 RESID 159 (N): CB 38.375 38.375 39.598 -1.223 RESID 159 (N): H 8.673 8.673 8.645 0.028 RESID 160 (Q): N 114.313 114.313 117.053 -2.740 RESID 160 (Q): HA 4.523 4.523 4.689 -0.166 RESID 160 (Q): CA 54.286 54.286 54.340 -0.054 RESID 160 (Q): CB 32.975 32.975 32.581 0.393 RESID 160 (Q): H 7.319 7.319 7.658 -0.339 RESID 161 (V): N 112.569 112.569 114.586 -2.017 RESID 161 (V): HA 4.927 4.927 4.519 0.408 RESID 161 (V): CA 58.651 58.651 59.959 -1.308 RESID 161 (V): CB 33.812 33.812 34.093 -0.281 RESID 161 (V): H 8.477 8.477 8.216 0.261 RESID 162 (Y): N 121.525 121.525 123.885 -2.360 RESID 162 (Y): HA 5.507 5.507 5.420 0.087 RESID 162 (Y): CA 57.133 57.133 55.783 1.350 RESID 162 (Y): CB 41.970 41.970 41.616 0.354 RESID 162 (Y): H 8.490 8.490 8.610 -0.120 RESID 163 (Y): N 111.081 111.081 118.676 -7.595 RESID 163 (Y): HA 4.758 4.758 5.163 -0.405 RESID 163 (Y): CA 55.367 55.367 56.796 -1.429 RESID 163 (Y): CB 40.401 40.401 40.326 0.075 RESID 163 (Y): H 8.593 8.593 8.560 0.033 RESID 165 (P): HA 4.490 4.490 4.570 -0.080 RESID 165 (P): CA 62.967 62.967 63.435 -0.468 RESID 165 (P): CB 32.372 32.372 32.238 0.134 RESID 166 (M): N 121.408 121.408 116.810 4.598 RESID 166 (M): HA 4.438 4.438 3.976 0.462 RESID 166 (M): CA 57.081 57.081 55.126 1.955 RESID 166 (M): CB 32.165 32.165 30.910 1.255 RESID 166 (M): H 9.013 9.013 8.614 0.398 RESID 167 (D): N 119.933 119.933 119.640 0.293 RESID 167 (D): HA 4.754 4.754 4.794 -0.040 RESID 167 (D): CA 52.485 52.485 52.898 -0.413 RESID 167 (D): CB 38.802 38.802 42.257 -3.455 RESID 167 (D): H 8.176 8.176 8.216 -0.040 RESID 168 (E): N 116.934 116.934 119.139 -2.205 RESID 168 (E): HA 4.308 4.308 4.279 0.029 RESID 168 (E): CA 58.638 58.638 56.585 2.053 RESID 168 (E): CB 29.185 29.185 27.399 1.786 RESID 168 (E): H 8.332 8.332 8.748 -0.416 RESID 170 (S): N 116.603 116.603 118.383 -1.780 RESID 170 (S): HA 4.374 4.374 4.426 -0.052 RESID 170 (S): CA 58.475 58.475 59.270 -0.795 RESID 170 (S): CB 63.677 63.677 63.403 0.274 RESID 170 (S): H 8.560 8.560 8.718 -0.158 RESID 172 (Q): N 120.404 120.404 118.792 1.612 RESID 172 (Q): HA 4.750 4.750 4.585 0.165 RESID 172 (Q): CA 59.899 59.899 54.681 5.218 RESID 172 (Q): CB 29.023 29.023 32.625 -3.602 RESID 172 (Q): H 8.635 8.635 8.310 0.325 RESID 173 (N): N 116.470 116.470 122.650 -6.180 RESID 173 (N): HA 4.237 4.237 4.159 0.078 RESID 173 (N): CA 56.470 56.470 56.038 0.431 RESID 173 (N): CB 37.812 37.812 38.392 -0.579 RESID 173 (N): H 8.352 8.352 8.931 -0.579 RESID 174 (N): N 118.500 118.500 119.059 -0.559 RESID 174 (N): HA 4.534 4.534 4.632 -0.098 RESID 174 (N): CA 55.905 55.905 55.662 0.243 RESID 174 (N): CB 37.760 37.760 38.366 -0.606 RESID 174 (N): H 8.602 8.602 8.370 0.232 RESID 175 (F): CB 39.641 39.641 37.961 1.680 RESID 176 (V): N 120.134 120.134 121.187 -1.053 RESID 176 (V): HA 3.564 3.564 2.678 0.886 RESID 176 (V): CA 67.737 67.737 65.953 1.784 RESID 176 (V): CB 31.951 31.951 30.497 1.454 RESID 176 (V): H 9.002 9.002 7.267 1.735 RESID 177 (H): N 117.217 117.217 117.786 -0.569 RESID 177 (H): HA 4.304 4.304 4.157 0.147 RESID 177 (H): CA 59.781 59.781 60.131 -0.350 RESID 177 (H): CB 28.264 28.264 29.680 -1.416 RESID 177 (H): H 8.330 8.330 7.944 0.386 RESID 178 (D): N 118.497 118.497 119.460 -0.963 RESID 178 (D): HA 4.500 4.500 4.602 -0.102 RESID 178 (D): CA 57.423 57.423 56.314 1.109 RESID 178 (D): CB 41.792 41.792 41.199 0.593 RESID 178 (D): H 7.696 7.696 7.821 -0.125 RESID 179 (C): N 119.012 119.012 120.387 -1.375 RESID 179 (C): HA 4.753 4.753 4.307 0.446 RESID 179 (C): CA 58.466 58.466 62.339 -3.873 RESID 179 (C): CB 40.758 40.758 25.645 15.113 RESID 179 (C): H 8.037 8.037 7.691 0.346 RESID 180 (V): N 125.063 125.063 120.512 4.551 RESID 180 (V): HA 3.667 3.667 3.614 0.053 RESID 180 (V): CA 66.293 66.293 66.839 -0.546 RESID 180 (V): CB 32.028 32.028 31.969 0.059 RESID 180 (V): H 9.212 9.212 8.472 0.740 RESID 181 (N): N 116.153 116.153 119.071 -2.918 RESID 181 (N): HA 4.311 4.311 4.449 -0.138 RESID 181 (N): CA 56.622 56.622 56.301 0.321 RESID 181 (N): CB 38.749 38.749 38.211 0.538 RESID 181 (N): H 7.626 7.626 7.489 0.137 RESID 182 (I): N 118.637 118.637 119.683 -1.046 RESID 182 (I): HA 3.787 3.787 3.692 0.095 RESID 182 (I): CA 62.078 62.078 63.740 -1.662 RESID 182 (I): CB 36.535 36.535 36.286 0.249 RESID 182 (I): H 8.610 8.610 8.598 0.012 RESID 183 (T): N 118.229 118.229 117.717 0.512 RESID 183 (T): HA 4.097 4.097 3.992 0.105 RESID 183 (T): CA 68.834 68.834 67.291 1.543 RESID 183 (T): CB 68.258 68.258 68.753 -0.495 RESID 183 (T): H 8.140 8.140 8.109 0.031 RESID 184 (I): N 120.906 120.906 121.202 -0.296 RESID 184 (I): HA 3.666 3.666 3.910 -0.244 RESID 184 (I): CA 66.259 66.259 62.869 3.390 RESID 184 (I): CB 36.824 36.824 37.956 -1.132 RESID 184 (I): H 8.450 8.450 7.832 0.618 RESID 185 (K): N 123.208 123.208 121.510 1.698 RESID 185 (K): HA 4.067 4.067 3.849 0.218 RESID 185 (K): CA 59.987 59.987 60.235 -0.248 RESID 185 (K): CB 32.119 32.119 32.173 -0.054 RESID 185 (K): H 8.067 8.067 8.452 -0.385 RESID 186 (Q): N 116.879 116.879 118.466 -1.587 RESID 186 (Q): HA 4.059 4.059 3.988 0.071 RESID 186 (Q): CA 58.010 58.010 59.064 -1.054 RESID 186 (Q): CB 27.982 27.982 28.225 -0.243 RESID 186 (Q): H 8.493 8.493 8.478 0.015 RESID 187 (H): N 119.676 119.676 121.717 -2.041 RESID 187 (H): HA 4.579 4.579 4.383 0.196 RESID 187 (H): CA 59.465 59.465 59.416 0.049 RESID 187 (H): CB 31.628 31.628 29.671 1.957 RESID 187 (H): H 8.435 8.435 7.610 0.825 RESID 188 (T): N 114.500 114.500 114.762 -0.262 RESID 188 (T): HA 4.090 4.090 3.776 0.314 RESID 188 (T): CA 66.210 66.210 65.708 0.502 RESID 188 (T): CB 68.800 68.800 68.434 0.366 RESID 188 (T): H 8.440 8.440 8.240 0.200 RESID 189 (V): N 122.934 122.934 120.840 2.094 RESID 189 (V): HA 3.838 3.838 3.892 -0.054 RESID 189 (V): CA 65.832 65.832 65.370 0.462 RESID 189 (V): CB 31.897 31.897 31.477 0.420 RESID 189 (V): H 8.057 8.057 8.113 -0.056 RESID 190 (T): N 115.101 115.101 113.281 1.820 RESID 190 (T): HA 4.140 4.140 4.182 -0.042 RESID 190 (T): CA 64.907 64.907 66.389 -1.483 RESID 190 (T): CB 69.041 69.041 68.183 0.858 RESID 190 (T): H 8.131 8.131 7.706 0.425 RESID 191 (T): N 114.546 114.546 119.278 -4.732 RESID 191 (T): HA 4.092 4.092 3.875 0.217 RESID 191 (T): CA 64.801 64.801 68.041 -3.240 RESID 191 (T): CB 69.145 69.145 68.212 0.933 RESID 191 (T): H 8.011 8.011 8.161 -0.150 RESID 192 (T): N 117.876 117.876 113.427 4.449 RESID 192 (T): HA 4.373 4.373 4.695 -0.322 RESID 192 (T): CA 64.935 64.935 65.261 -0.326 RESID 192 (T): CB 69.043 69.043 68.250 0.793 RESID 192 (T): H 8.224 8.224 7.550 0.674 RESID 193 (T): N 116.232 116.232 118.372 -2.140 RESID 193 (T): HA 4.204 4.204 4.123 0.081 RESID 193 (T): CA 64.311 64.311 65.484 -1.173 RESID 193 (T): CB 68.981 68.981 68.582 0.399 RESID 193 (T): H 7.805 7.805 7.528 0.277 RESID 194 (K): N 119.843 119.843 118.421 1.422 RESID 194 (K): HA 4.384 4.384 4.403 -0.019 RESID 194 (K): CA 56.220 56.220 55.388 0.832 RESID 194 (K): CB 32.527 32.527 32.508 0.019 RESID 194 (K): H 7.504 7.504 7.742 -0.238 RESID 195 (G): N 107.946 107.946 107.771 0.175 RESID 195 (G): CA 45.431 45.431 45.212 0.219 RESID 195 (G): H 7.924 7.924 7.619 0.305 RESID 196 (E): N 120.063 120.063 120.156 -0.093 RESID 196 (E): HA 4.255 4.255 4.637 -0.382 RESID 196 (E): CA 55.597 55.597 54.804 0.793 RESID 196 (E): CB 31.073 31.073 32.564 -1.491 RESID 196 (E): H 7.465 7.465 8.261 -0.796 RESID 197 (N): N 119.350 119.350 119.180 0.170 RESID 197 (N): HA 4.657 4.657 5.051 -0.394 RESID 197 (N): CA 52.673 52.673 53.384 -0.711 RESID 197 (N): CB 40.827 40.827 39.777 1.050 RESID 197 (N): H 8.458 8.458 8.575 -0.117 RESID 198 (F): N 121.688 121.688 121.255 0.433 RESID 198 (F): HA 5.317 5.317 4.854 0.463 RESID 198 (F): CA 56.571 56.571 56.567 0.004 RESID 198 (F): CB 40.093 40.093 42.536 -2.443 RESID 198 (F): H 8.709 8.709 8.437 0.272 RESID 199 (T): N 115.904 115.904 115.240 0.664 RESID 199 (T): HA 4.624 4.624 4.581 0.043 RESID 199 (T): CA 60.343 60.343 61.022 -0.679 RESID 199 (T): CB 72.033 72.033 70.491 1.542 RESID 199 (T): H 9.547 9.547 8.994 0.553 RESID 200 (E): N 119.988 119.988 121.281 -1.293 RESID 200 (E): HA 4.067 4.067 3.985 0.082 RESID 200 (E): CA 60.027 60.027 59.931 0.096 RESID 200 (E): CB 28.976 28.976 28.753 0.223 RESID 200 (E): H 9.132 9.132 8.922 0.210 RESID 201 (T): N 116.221 116.221 116.274 -0.053 RESID 201 (T): HA 3.796 3.796 4.071 -0.275 RESID 201 (T): CA 66.781 66.781 66.536 0.245 RESID 201 (T): CB 68.581 68.581 68.494 0.087 RESID 201 (T): H 7.934 7.934 8.141 -0.207 RESID 202 (D): N 120.001 120.001 122.850 -2.849 RESID 202 (D): HA 4.598 4.598 4.592 0.006 RESID 202 (D): CA 57.984 57.984 58.105 -0.121 RESID 202 (D): CB 41.756 41.756 41.089 0.667 RESID 202 (D): H 7.503 7.503 8.117 -0.614 RESID 203 (V): N 119.529 119.529 119.438 0.091 RESID 203 (V): HA 3.279 3.279 3.574 -0.295 RESID 203 (V): CA 67.817 67.817 65.965 1.852 RESID 203 (V): CB 31.528 31.528 31.160 0.368 RESID 203 (V): H 8.209 8.209 7.765 0.444 RESID 204 (K): N 119.051 119.051 120.350 -1.299 RESID 204 (K): HA 4.082 4.082 4.310 -0.228 RESID 204 (K): CA 59.268 59.268 59.376 -0.108 RESID 204 (K): CB 31.979 31.979 32.655 -0.676 RESID 204 (K): H 7.714 7.714 8.202 -0.488 RESID 205 (M): N 118.581 118.581 116.682 1.899 RESID 205 (M): HA 4.167 4.167 4.490 -0.323 RESID 205 (M): CA 59.984 59.984 58.699 1.285 RESID 205 (M): CB 32.933 32.933 33.117 -0.184 RESID 205 (M): H 8.182 8.182 8.201 -0.019 RESID 206 (M): N 118.259 118.259 117.776 0.483 RESID 206 (M): HA 3.561 3.561 4.129 -0.568 RESID 206 (M): CA 59.967 59.967 58.390 1.577 RESID 206 (M): CB 33.824 33.824 31.813 2.011 RESID 206 (M): H 8.691 8.691 7.952 0.739 RESID 207 (E): N 118.878 118.878 120.189 -1.311 RESID 207 (E): HA 3.658 3.658 3.897 -0.239 RESID 207 (E): CA 60.702 60.702 59.486 1.216 RESID 207 (E): CB 29.000 29.000 29.296 -0.296 RESID 207 (E): H 8.544 8.544 8.038 0.506 RESID 208 (R): N 116.694 116.694 117.866 -1.172 RESID 208 (R): HA 4.228 4.228 4.033 0.195 RESID 208 (R): CA 58.554 58.554 58.650 -0.096 RESID 208 (R): CB 30.136 30.136 29.872 0.264 RESID 208 (R): H 7.289 7.289 7.753 -0.464 RESID 209 (V): N 119.035 119.035 115.432 3.603 RESID 209 (V): HA 3.837 3.837 4.035 -0.198 RESID 209 (V): CA 65.766 65.766 65.317 0.449 RESID 209 (V): CB 32.213 32.213 32.084 0.129 RESID 209 (V): H 8.279 8.279 7.315 0.964 RESID 210 (V): N 121.668 121.668 116.322 5.346 RESID 210 (V): HA 3.597 3.597 3.745 -0.148 RESID 210 (V): CA 66.639 66.639 65.648 0.991 RESID 210 (V): CB 31.097 31.097 30.895 0.202 RESID 210 (V): H 9.183 9.183 7.593 1.591 RESID 211 (E): N 120.770 120.770 120.322 0.448 RESID 211 (E): HA 3.603 3.603 3.800 -0.197 RESID 211 (E): CA 61.132 61.132 59.982 1.150 RESID 211 (E): CB 29.153 29.153 28.987 0.166 RESID 211 (E): H 8.041 8.041 7.710 0.331 RESID 212 (Q): N 114.580 114.580 117.246 -2.666 RESID 212 (Q): HA 3.662 3.662 4.100 -0.438 RESID 212 (Q): CA 58.509 58.509 57.806 0.703 RESID 212 (Q): CB 27.824 27.824 27.977 -0.153 RESID 212 (Q): H 7.096 7.096 7.955 -0.859 RESID 213 (M): N 119.748 119.748 120.733 -0.985 RESID 213 (M): HA 4.167 4.167 4.245 -0.078 RESID 213 (M): CA 59.928 59.928 58.968 0.960 RESID 213 (M): CB 34.529 34.529 32.699 1.830 RESID 213 (M): H 8.145 8.145 7.661 0.484 RESID 214 (C): N 119.538 119.538 119.153 0.385 RESID 214 (C): HA 4.427 4.427 4.227 0.200 RESID 214 (C): CA 59.838 59.838 62.016 -2.178 RESID 214 (C): CB 41.798 41.798 25.599 16.199 RESID 214 (C): H 9.275 9.275 7.894 1.381 RESID 215 (I): N 123.982 123.982 120.698 3.284 RESID 215 (I): HA 3.579 3.579 3.816 -0.237 RESID 215 (I): CA 66.649 66.649 65.313 1.336 RESID 215 (I): CB 38.152 38.152 37.794 0.359 RESID 215 (I): H 8.434 8.434 7.610 0.824 RESID 216 (T): N 118.728 118.728 116.264 2.464 RESID 216 (T): HA 3.835 3.835 3.953 -0.118 RESID 216 (T): CA 67.425 67.425 66.979 0.446 RESID 216 (T): CB 68.035 68.035 68.206 -0.171 RESID 216 (T): H 8.097 8.097 7.637 0.460 RESID 217 (Q): N 122.368 122.368 120.374 1.994 RESID 217 (Q): HA 3.662 3.662 4.183 -0.521 RESID 217 (Q): CA 58.462 58.462 58.382 0.080 RESID 217 (Q): CB 28.075 28.075 28.372 -0.297 RESID 217 (Q): H 8.637 8.637 7.662 0.975 RESID 218 (Y): N 121.512 121.512 122.830 -1.318 RESID 218 (Y): HA 2.929 2.929 3.945 -1.016 RESID 218 (Y): CA 61.904 61.904 61.772 0.132 RESID 218 (Y): CB 37.075 37.075 38.405 -1.330 RESID 218 (Y): H 8.705 8.705 9.044 -0.339 RESID 219 (K): N 120.801 120.801 117.501 3.300 RESID 219 (K): HA 3.667 3.667 3.787 -0.120 RESID 219 (K): CA 60.001 60.001 57.712 2.289 RESID 219 (K): CB 31.732 31.732 31.625 0.107 RESID 219 (K): H 8.232 8.232 8.399 -0.167 RESID 220 (R): HA 3.978 3.978 4.009 -0.031 RESID 220 (R): CA 59.013 59.013 58.717 0.296 RESID 220 (R): CB 30.028 30.028 29.834 0.194 RESID 221 (E): N 119.690 119.690 119.005 0.685 RESID 221 (E): HA 4.035 4.035 4.146 -0.111 RESID 221 (E): CA 58.006 58.006 58.204 -0.198 RESID 221 (E): CB 29.270 29.270 28.822 0.449 RESID 221 (E): H 8.521 8.521 8.402 0.119 RESID 222 (S): N 115.963 115.963 114.736 1.227 RESID 222 (S): HA 3.884 3.884 3.827 0.057 RESID 222 (S): CA 61.500 61.500 61.516 -0.016 RESID 222 (S): CB 62.207 62.207 61.752 0.455 RESID 222 (S): H 8.543 8.543 8.126 0.417 RESID 223 (Q): N 120.695 120.695 121.164 -0.469 RESID 223 (Q): HA 4.152 4.152 3.725 0.427 RESID 223 (Q): CA 58.646 58.646 58.197 0.449 RESID 223 (Q): CB 28.299 28.299 28.361 -0.062 RESID 223 (Q): H 7.486 7.486 7.341 0.145 RESID 224 (A): N 120.905 120.905 120.884 0.021 RESID 224 (A): HA 4.169 4.169 4.118 0.051 RESID 224 (A): CA 54.404 54.404 54.223 0.181 RESID 224 (A): CB 18.233 18.233 18.352 -0.119 RESID 224 (A): H 7.497 7.497 7.379 0.118 RESID 225 (Y): N 119.969 119.969 121.148 -1.179 RESID 225 (Y): HA 4.080 4.080 4.094 -0.014 RESID 225 (Y): CA 61.060 61.060 61.203 -0.142 RESID 225 (Y): CB 39.008 39.008 38.454 0.554 RESID 225 (Y): H 8.215 8.215 7.740 0.475 RESID 226 (Y): N 117.988 117.988 116.842 1.146 RESID 226 (Y): HA 4.319 4.319 4.002 0.317 RESID 226 (Y): CA 59.543 59.543 58.737 0.806 RESID 226 (Y): CB 37.769 37.769 36.647 1.122 RESID 226 (Y): H 8.022 8.022 8.402 -0.380 RESID 227 (Q): N 118.911 118.911 118.878 0.033 RESID 227 (Q): HA 4.189 4.189 4.056 0.133 RESID 227 (Q): CA 57.002 57.002 57.820 -0.818 RESID 227 (Q): CB 28.740 28.740 27.617 1.123 RESID 227 (Q): H 7.838 7.838 7.662 0.176 RESID 228 (R): N 119.910 119.910 119.761 0.149 RESID 228 (R): HA 4.207 4.207 4.121 0.086 RESID 228 (R): CA 57.338 57.338 57.678 -0.340 RESID 228 (R): CB 30.390 30.390 29.783 0.607 RESID 228 (R): H 7.862 7.862 7.929 -0.067 RESID 229 (G): N 108.627 108.627 106.979 1.648 RESID 229 (G): CA 45.477 45.477 45.822 -0.345 RESID 229 (G): H 8.092 8.092 7.789 0.303 RESID 230 (S): N 115.141 115.141 113.943 1.198 RESID 230 (S): HA 4.330 4.330 4.690 -0.360 RESID 230 (S): CA 58.650 58.650 58.233 0.417 RESID 230 (S): CB 63.641 63.641 64.234 -0.592 RESID 230 (S): H 8.050 8.050 7.709 0.341 N HA C CA CB H RESID 92 (G): 0.881 ----- ----- 1.161 ----- 0.478 RESID 93 (G): 1.294 ----- ----- 0.781 ----- 0.055 RESID 94 (G): 1.032 ----- ----- -0.710 ----- -1.021 RESID 95 (T): -0.022 -0.697 ----- 0.034 -0.805 -0.883 RESID 96 (H): 1.447 -0.529 ----- -0.080 -2.027 -0.120 RESID 97 (S): 0.731 -0.608 ----- 1.206 -2.571 -0.668 RESID 98 (Q): 3.086 -0.884 ----- 0.691 -1.942 -0.631 RESID 99 (W): -1.365 -0.584 ----- -0.237 -1.774 -1.172 RESID 100 (N): 1.093 0.239 ----- 0.922 -1.040 0.510 RESID 101 (K): 2.821 0.379 ----- 0.398 -0.193 -0.061 RESID 102 (P): ----- 0.047 ----- -0.485 -0.154 ----- RESID 103 (S): 3.582 0.250 ----- -1.014 1.291 0.424 RESID 104 (K): 3.333 0.216 ----- -0.891 0.233 0.566 RESID 105 (P): ----- -0.146 ----- 0.059 -0.408 ----- RESID 106 (K): 3.416 -0.146 ----- 0.661 0.297 0.082 RESID 107 (T): 0.712 0.040 ----- -1.607 0.758 -0.078 RESID 108 (N): -0.875 -0.113 ----- 0.780 -1.597 0.193 RESID 109 (M): 1.532 -0.354 ----- -0.087 -0.824 -0.252 RESID 110 (K): 1.122 -0.415 ----- 0.580 0.170 -0.555 RESID 111 (H): 0.460 -0.065 ----- -0.308 0.014 0.270 RESID 112 (M): -1.727 -0.251 ----- 0.131 -2.475 -0.344 RESID 113 (A): 3.274 -1.023 ----- 0.803 -1.973 -0.540 RESID 114 (G): 1.382 ----- ----- 0.046 ----- 0.052 RESID 115 (A): 2.535 -0.494 ----- 0.934 -0.808 -0.132 RESID 116 (A): -0.414 -0.187 ----- 0.226 -0.169 -0.274 RESID 117 (A): 0.945 -1.036 ----- 0.325 -1.877 -0.922 RESID 118 (A): 0.295 -0.264 ----- 0.716 -0.795 -0.139 RESID 119 (G): 0.988 ----- ----- 0.062 ----- -0.171 RESID 120 (A): 0.131 -0.235 ----- -0.424 0.048 0.228 RESID 121 (V): 6.830 0.368 ----- -1.449 2.498 -0.578 RESID 122 (V): 3.015 0.177 ----- -2.828 1.365 0.777 RESID 123 (G): 5.518 ----- ----- 0.391 ----- 0.221 RESID 124 (G): -3.163 ----- ----- -0.528 ----- 0.017 RESID 125 (L): 2.285 -0.408 ----- -0.187 -1.132 0.804 RESID 126 (G): 3.290 ----- ----- 0.403 ----- -0.076 RESID 127 (G): 2.573 ----- ----- 0.224 ----- 0.406 RESID 128 (Y): -4.450 -0.192 ----- 1.300 -1.544 -0.100 RESID 129 (M): 4.182 -0.187 ----- 0.132 -2.034 0.312 RESID 130 (L): 6.769 -0.757 ----- 0.642 -0.606 -0.174 RESID 131 (G): 6.902 ----- ----- -0.246 ----- 0.757 RESID 132 (S): -3.676 0.010 ----- -0.592 0.403 0.061 RESID 133 (A): 1.220 -0.139 ----- 0.868 -2.224 0.476 RESID 134 (M): -2.485 -0.257 ----- 0.290 1.295 0.185 RESID 135 (S): -0.572 -0.112 ----- 0.056 -0.724 -0.004 RESID 136 (R): 2.367 -0.167 ----- -0.054 -0.917 0.023 RESID 137 (P): ----- -0.150 ----- -0.213 -0.408 ----- RESID 138 (I): 2.676 0.027 ----- 0.372 -2.869 0.518 RESID 139 (I): 0.809 0.158 ----- -0.003 -1.357 -1.530 RESID 140 (H): -0.231 0.482 ----- -1.227 1.521 0.777 RESID 141 (F): 1.320 -0.122 ----- 0.450 1.786 2.364 RESID 142 (G): 2.612 ----- ----- 0.499 ----- 0.771 RESID 143 (S): -2.589 0.218 ----- -0.673 1.388 -0.356 RESID 144 (D): 1.601 -0.027 ----- 0.651 0.007 0.324 RESID 145 (Y): 3.782 -0.197 ----- 1.942 1.010 0.942 RESID 146 (E): -0.971 -0.872 ----- 0.883 0.791 0.110 RESID 147 (D): -1.167 -0.071 ----- 0.612 -0.404 -0.049 RESID 148 (R): 1.828 -0.073 ----- 0.680 0.087 0.447 RESID 149 (Y): -0.252 -0.400 ----- 2.186 -0.518 0.816 RESID 150 (Y): -1.015 0.703 ----- 2.308 0.286 0.663 RESID 151 (R): 1.315 0.568 ----- 1.371 0.176 0.492 RESID 152 (E): -2.599 -0.103 ----- -1.381 0.630 0.244 RESID 153 (N): -1.375 -0.001 ----- 0.559 3.628 0.074 RESID 154 (M): -2.005 0.001 ----- 0.793 -1.330 0.613 RESID 155 (H): -0.900 -0.014 ----- -1.900 -0.443 0.630 RESID 156 (R): 2.070 -0.233 ----- -0.140 -0.550 -0.085 RESID 157 (Y): 2.541 0.240 ----- -0.981 -2.824 0.058 RESID 158 (P): ----- -0.129 ----- 0.830 -1.192 ----- RESID 159 (N): -0.302 0.021 ----- -1.327 -1.223 0.028 RESID 160 (Q): -2.740 -0.166 ----- -0.054 0.393 -0.339 RESID 161 (V): -2.017 0.408 ----- -1.308 -0.281 0.261 RESID 162 (Y): -2.360 0.087 ----- 1.350 0.354 -0.120 RESID 163 (Y): -7.595 -0.405 ----- -1.429 0.075 0.033 RESID 165 (P): ----- -0.080 ----- -0.468 0.134 ----- RESID 166 (M): 4.598 0.462 ----- 1.955 1.255 0.398 RESID 167 (D): 0.293 -0.040 ----- -0.413 -3.455 -0.040 RESID 168 (E): -2.205 0.029 ----- 2.053 1.786 -0.416 RESID 170 (S): -1.780 -0.052 ----- -0.795 0.274 -0.158 RESID 172 (Q): 1.612 0.165 ----- 5.218 -3.602 0.325 RESID 173 (N): -6.180 0.078 ----- 0.431 -0.579 -0.579 RESID 174 (N): -0.559 -0.098 ----- 0.243 -0.606 0.232 RESID 175 (F): ----- ----- ----- ----- 1.680 ----- RESID 176 (V): -1.053 0.886 ----- 1.784 1.454 1.735 RESID 177 (H): -0.569 0.147 ----- -0.350 -1.416 0.386 RESID 178 (D): -0.963 -0.102 ----- 1.109 0.593 -0.125 RESID 179 (C): -1.375 0.446 ----- -3.873 15.113 0.346 RESID 180 (V): 4.551 0.053 ----- -0.546 0.059 0.740 RESID 181 (N): -2.918 -0.138 ----- 0.321 0.538 0.137 RESID 182 (I): -1.046 0.095 ----- -1.662 0.249 0.012 RESID 183 (T): 0.512 0.105 ----- 1.543 -0.495 0.031 RESID 184 (I): -0.296 -0.244 ----- 3.390 -1.132 0.618 RESID 185 (K): 1.698 0.218 ----- -0.248 -0.054 -0.385 RESID 186 (Q): -1.587 0.071 ----- -1.054 -0.243 0.015 RESID 187 (H): -2.041 0.196 ----- 0.049 1.957 0.825 RESID 188 (T): -0.262 0.314 ----- 0.502 0.366 0.200 RESID 189 (V): 2.094 -0.054 ----- 0.462 0.420 -0.056 RESID 190 (T): 1.820 -0.042 ----- -1.483 0.858 0.425 RESID 191 (T): -4.732 0.217 ----- -3.240 0.933 -0.150 RESID 192 (T): 4.449 -0.322 ----- -0.326 0.793 0.674 RESID 193 (T): -2.140 0.081 ----- -1.173 0.399 0.277 RESID 194 (K): 1.422 -0.019 ----- 0.832 0.019 -0.238 RESID 195 (G): 0.175 ----- ----- 0.219 ----- 0.305 RESID 196 (E): -0.093 -0.382 ----- 0.793 -1.491 -0.796 RESID 197 (N): 0.170 -0.394 ----- -0.711 1.050 -0.117 RESID 198 (F): 0.433 0.463 ----- 0.004 -2.443 0.272 RESID 199 (T): 0.664 0.043 ----- -0.679 1.542 0.553 RESID 200 (E): -1.293 0.082 ----- 0.096 0.223 0.210 RESID 201 (T): -0.053 -0.275 ----- 0.245 0.087 -0.207 RESID 202 (D): -2.849 0.006 ----- -0.121 0.667 -0.614 RESID 203 (V): 0.091 -0.295 ----- 1.852 0.368 0.444 RESID 204 (K): -1.299 -0.228 ----- -0.108 -0.676 -0.488 RESID 205 (M): 1.899 -0.323 ----- 1.285 -0.184 -0.019 RESID 206 (M): 0.483 -0.568 ----- 1.577 2.011 0.739 RESID 207 (E): -1.311 -0.239 ----- 1.216 -0.296 0.506 RESID 208 (R): -1.172 0.195 ----- -0.096 0.264 -0.464 RESID 209 (V): 3.603 -0.198 ----- 0.449 0.129 0.964 RESID 210 (V): 5.346 -0.148 ----- 0.991 0.202 1.591 RESID 211 (E): 0.448 -0.197 ----- 1.150 0.166 0.331 RESID 212 (Q): -2.666 -0.438 ----- 0.703 -0.153 -0.859 RESID 213 (M): -0.985 -0.078 ----- 0.960 1.830 0.484 RESID 214 (C): 0.385 0.200 ----- -2.178 16.199 1.381 RESID 215 (I): 3.284 -0.237 ----- 1.336 0.359 0.824 RESID 216 (T): 2.464 -0.118 ----- 0.446 -0.171 0.460 RESID 217 (Q): 1.994 -0.521 ----- 0.080 -0.297 0.975 RESID 218 (Y): -1.318 -1.016 ----- 0.132 -1.330 -0.339 RESID 219 (K): 3.300 -0.120 ----- 2.289 0.107 -0.167 RESID 220 (R): ----- -0.031 ----- 0.296 0.194 ----- RESID 221 (E): 0.685 -0.111 ----- -0.198 0.449 0.119 RESID 222 (S): 1.227 0.057 ----- -0.016 0.455 0.417 RESID 223 (Q): -0.469 0.427 ----- 0.449 -0.062 0.145 RESID 224 (A): 0.021 0.051 ----- 0.181 -0.119 0.118 RESID 225 (Y): -1.179 -0.014 ----- -0.142 0.554 0.475 RESID 226 (Y): 1.146 0.317 ----- 0.806 1.122 -0.380 RESID 227 (Q): 0.033 0.133 ----- -0.818 1.123 0.176 RESID 228 (R): 0.149 0.086 ----- -0.340 0.607 -0.067 RESID 229 (G): 1.648 ----- ----- -0.345 ----- 0.303 RESID 230 (S): 1.198 -0.360 ----- 0.417 -0.592 0.341 DATA CS_STAT_INFO N RMS: 2.480 ppm Count: 130 Average Difference: -0.498 +/- 2.438 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 149 Average Difference: 0.060 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.163 ppm Count: 136 Average Difference: -0.170 +/- 1.155 ppm DATA CS_STAT_INFO CB RMS: 2.333 ppm Count: 124 Average Difference: -0.130 +/- 2.339 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 130 Average Difference: -0.129 +/- 0.578 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 91 (Q): N 119.729 119.729 119.427 0.302 RESID 91 (Q): HA 4.407 4.407 4.234 0.173 RESID 91 (Q): CA 55.969 55.969 55.800 0.170 RESID 91 (Q): CB 29.576 29.576 29.092 0.484 RESID 91 (Q): H 8.267 8.267 8.610 -0.343 RESID 92 (G): N 110.081 110.081 108.315 1.766 RESID 92 (G): CA 45.115 45.115 44.637 0.478 RESID 92 (G): H 8.515 8.515 8.071 0.444 RESID 93 (G): N 108.748 108.748 107.486 1.262 RESID 93 (G): CA 45.228 45.228 44.380 0.848 RESID 93 (G): H 8.331 8.331 8.170 0.161 RESID 94 (G): N 108.857 108.857 107.480 1.377 RESID 94 (G): CA 45.172 45.172 45.728 -0.556 RESID 94 (G): H 8.362 8.362 9.223 -0.861 RESID 95 (T): N 113.538 113.538 113.114 0.424 RESID 95 (T): HA 4.282 4.282 4.506 -0.224 RESID 95 (T): CA 61.906 61.906 61.529 0.377 RESID 95 (T): CB 69.711 69.711 69.960 -0.249 RESID 95 (T): H 8.129 8.129 8.361 -0.232 RESID 96 (H): N 121.027 121.027 119.115 1.912 RESID 96 (H): HA 4.713 4.713 4.942 -0.229 RESID 96 (H): CA 55.169 55.169 55.520 -0.351 RESID 96 (H): CB 29.575 29.575 30.567 -0.992 RESID 96 (H): H 8.497 8.497 8.437 0.060 RESID 97 (S): N 117.031 117.031 116.320 0.711 RESID 97 (S): HA 4.405 4.405 4.390 0.015 RESID 97 (S): CA 58.379 58.379 57.923 0.456 RESID 97 (S): CB 63.535 63.535 63.764 -0.229 RESID 97 (S): H 8.275 8.275 8.538 -0.263 RESID 98 (Q): N 122.084 122.084 121.569 0.515 RESID 98 (Q): HA 4.279 4.279 4.764 -0.485 RESID 98 (Q): CA 55.970 55.970 55.778 0.192 RESID 98 (Q): CB 29.157 29.157 30.339 -1.182 RESID 98 (Q): H 8.462 8.462 8.544 -0.082 RESID 99 (W): N 121.630 121.630 126.490 -4.860 RESID 99 (W): HA 4.676 4.676 5.444 -0.768 RESID 99 (W): CA 57.046 57.046 56.850 0.196 RESID 99 (W): CB 29.440 29.440 31.673 -2.233 RESID 99 (W): H 8.086 8.086 8.875 -0.789 RESID 100 (N): N 120.591 120.591 120.769 -0.178 RESID 100 (N): HA 4.602 4.602 4.491 0.111 RESID 100 (N): CA 52.675 52.675 51.697 0.978 RESID 100 (N): CB 38.781 38.781 40.931 -2.150 RESID 100 (N): H 8.095 8.095 7.508 0.587 RESID 101 (K): N 122.656 122.656 120.844 1.812 RESID 101 (K): HA 4.435 4.435 4.052 0.383 RESID 101 (K): CA 54.139 54.139 54.683 -0.544 RESID 101 (K): CB 32.474 32.474 32.586 -0.112 RESID 101 (K): H 7.985 7.985 8.339 -0.354 RESID 102 (P): HA 4.425 4.425 4.326 0.099 RESID 102 (P): CA 63.065 63.065 64.220 -1.155 RESID 102 (P): CB 32.056 32.056 32.190 -0.134 RESID 103 (S): N 116.881 116.881 113.461 3.420 RESID 103 (S): HA 4.430 4.430 4.679 -0.249 RESID 103 (S): CA 57.973 57.973 57.490 0.483 RESID 103 (S): CB 63.669 63.669 65.174 -1.505 RESID 103 (S): H 8.420 8.420 7.541 0.879 RESID 104 (K): N 124.163 124.163 120.981 3.182 RESID 104 (K): HA 4.620 4.620 4.764 -0.144 RESID 104 (K): CA 54.160 54.160 53.813 0.347 RESID 104 (K): CB 32.606 32.606 32.982 -0.376 RESID 104 (K): H 8.321 8.321 8.473 -0.152 RESID 105 (P): HA 4.412 4.412 4.683 -0.271 RESID 105 (P): CA 63.012 63.012 62.589 0.423 RESID 105 (P): CB 32.152 32.152 32.502 -0.350 RESID 106 (K): N 122.072 122.072 119.566 2.506 RESID 106 (K): HA 4.338 4.338 4.592 -0.254 RESID 106 (K): CA 56.299 56.299 55.809 0.490 RESID 106 (K): CB 32.928 32.928 34.891 -1.963 RESID 106 (K): H 8.516 8.516 8.341 0.175 RESID 107 (T): N 115.252 115.252 114.425 0.827 RESID 107 (T): HA 4.323 4.323 4.572 -0.249 RESID 107 (T): CA 61.523 61.523 61.705 -0.182 RESID 107 (T): CB 69.778 69.778 69.321 0.457 RESID 107 (T): H 8.133 8.133 8.365 -0.232 RESID 108 (N): N 121.344 121.344 124.449 -3.105 RESID 108 (N): HA 4.712 4.712 4.960 -0.248 RESID 108 (N): CA 53.019 53.019 53.035 -0.016 RESID 108 (N): CB 38.728 38.728 38.810 -0.082 RESID 108 (N): H 8.537 8.537 8.815 -0.278 RESID 109 (M): N 121.309 121.309 119.102 2.207 RESID 109 (M): HA 4.437 4.437 4.196 0.241 RESID 109 (M): CA 55.446 55.446 55.162 0.284 RESID 109 (M): CB 32.809 32.809 32.258 0.551 RESID 109 (M): H 8.346 8.346 8.032 0.314 RESID 110 (K): N 122.292 122.292 120.346 1.946 RESID 110 (K): HA 4.237 4.237 4.179 0.058 RESID 110 (K): CA 56.394 56.394 56.549 -0.155 RESID 110 (K): CB 32.923 32.923 30.256 2.667 RESID 110 (K): H 8.300 8.300 8.402 -0.102 RESID 111 (H): N 120.193 120.193 121.051 -0.858 RESID 111 (H): HA 4.642 4.642 4.423 0.219 RESID 111 (H): CA 55.391 55.391 56.509 -1.118 RESID 111 (H): CB 29.501 29.501 30.252 -0.751 RESID 111 (H): H 8.406 8.406 7.982 0.424 RESID 112 (M): N 122.529 122.529 116.768 5.761 RESID 112 (M): HA 4.464 4.464 4.189 0.275 RESID 112 (M): CA 55.125 55.125 55.458 -0.333 RESID 112 (M): CB 32.930 32.930 29.928 3.002 RESID 112 (M): H 8.326 8.326 8.205 0.121 RESID 113 (A): N 125.642 125.642 123.031 2.611 RESID 113 (A): HA 4.315 4.315 4.383 -0.068 RESID 113 (A): CA 52.521 52.521 52.598 -0.077 RESID 113 (A): CB 19.181 19.181 19.809 -0.628 RESID 113 (A): H 8.370 8.370 8.066 0.304 RESID 114 (G): N 108.473 108.473 107.620 0.853 RESID 114 (G): CA 45.175 45.175 45.735 -0.560 RESID 114 (G): H 8.373 8.373 8.407 -0.034 RESID 115 (A): N 123.872 123.872 121.176 2.696 RESID 115 (A): HA 4.316 4.316 4.692 -0.376 RESID 115 (A): CA 52.496 52.496 51.685 0.811 RESID 115 (A): CB 19.181 19.181 20.863 -1.682 RESID 115 (A): H 8.134 8.134 8.356 -0.222 RESID 116 (A): N 123.172 123.172 122.726 0.446 RESID 116 (A): HA 4.287 4.287 4.659 -0.372 RESID 116 (A): CA 52.464 52.464 52.526 -0.062 RESID 116 (A): CB 19.180 19.180 18.920 0.260 RESID 116 (A): H 8.268 8.268 8.368 -0.100 RESID 117 (A): N 123.253 123.253 124.340 -1.087 RESID 117 (A): HA 4.277 4.277 4.676 -0.399 RESID 117 (A): CA 52.383 52.383 51.784 0.599 RESID 117 (A): CB 19.156 19.156 21.010 -1.854 RESID 117 (A): H 8.169 8.169 8.168 0.001 RESID 118 (A): N 123.225 123.225 121.866 1.359 RESID 118 (A): HA 4.282 4.282 4.778 -0.496 RESID 118 (A): CA 52.469 52.469 52.004 0.465 RESID 118 (A): CB 19.129 19.129 20.534 -1.405 RESID 118 (A): H 8.204 8.204 8.493 -0.289 RESID 119 (G): N 107.906 107.906 113.211 -5.305 RESID 119 (G): CA 45.089 45.089 45.667 -0.578 RESID 119 (G): H 8.271 8.271 8.565 -0.294 RESID 120 (A): N 123.540 123.540 124.997 -1.457 RESID 120 (A): HA 4.339 4.339 4.460 -0.121 RESID 120 (A): CA 52.282 52.282 51.935 0.347 RESID 120 (A): CB 19.432 19.432 20.032 -0.600 RESID 120 (A): H 8.039 8.039 7.748 0.291 RESID 121 (V): N 119.579 119.579 112.689 6.890 RESID 121 (V): HA 4.117 4.117 3.786 0.331 RESID 121 (V): CA 62.142 62.142 63.229 -1.087 RESID 121 (V): CB 32.673 32.673 30.044 2.629 RESID 121 (V): H 8.109 8.109 8.686 -0.577 RESID 122 (V): N 124.655 124.655 120.941 3.714 RESID 122 (V): HA 4.081 4.081 3.770 0.311 RESID 122 (V): CA 62.430 62.430 64.155 -1.725 RESID 122 (V): CB 32.675 32.675 32.132 0.543 RESID 122 (V): H 8.262 8.262 7.202 1.060 RESID 123 (G): N 113.165 113.165 117.864 -4.699 RESID 123 (G): CA 45.264 45.264 46.362 -1.098 RESID 123 (G): H 8.528 8.528 9.335 -0.807 RESID 124 (G): N 108.440 108.440 108.263 0.177 RESID 124 (G): CA 45.264 45.264 45.214 0.050 RESID 124 (G): H 8.245 8.245 8.215 0.030 RESID 125 (L): N 121.679 121.679 118.814 2.865 RESID 125 (L): HA 4.340 4.340 4.753 -0.413 RESID 125 (L): CA 54.808 54.808 54.863 -0.055 RESID 125 (L): CB 42.417 42.417 43.673 -1.256 RESID 125 (L): H 8.233 8.233 7.544 0.689 RESID 126 (G): N 109.818 109.818 108.746 1.072 RESID 126 (G): CA 46.266 46.266 46.068 0.198 RESID 126 (G): H 8.511 8.511 8.804 -0.293 RESID 127 (G): N 109.485 109.485 107.807 1.678 RESID 127 (G): CA 45.029 45.029 44.744 0.285 RESID 127 (G): H 8.374 8.374 7.645 0.729 RESID 128 (Y): N 117.683 117.683 120.678 -2.995 RESID 128 (Y): HA 4.501 4.501 4.700 -0.199 RESID 128 (Y): CA 58.050 58.050 58.523 -0.473 RESID 128 (Y): CB 40.362 40.362 39.587 0.775 RESID 128 (Y): H 7.746 7.746 7.947 -0.201 RESID 129 (M): N 120.902 120.902 117.766 3.136 RESID 129 (M): HA 4.534 4.534 4.465 0.069 RESID 129 (M): CA 53.516 53.516 53.394 0.122 RESID 129 (M): CB 34.851 34.851 36.962 -2.111 RESID 129 (M): H 9.005 9.005 8.674 0.331 RESID 130 (L): N 121.514 121.514 114.586 6.928 RESID 130 (L): HA 4.464 4.464 5.158 -0.694 RESID 130 (L): CA 53.359 53.359 52.595 0.764 RESID 130 (L): CB 43.482 43.482 43.983 -0.501 RESID 130 (L): H 8.034 8.034 8.143 -0.108 RESID 131 (G): N 114.895 114.895 107.543 7.352 RESID 131 (G): CA 44.698 44.698 44.594 0.103 RESID 131 (G): H 9.375 9.375 8.397 0.978 RESID 132 (S): N 113.692 113.692 117.636 -3.944 RESID 132 (S): HA 4.429 4.429 4.339 0.090 RESID 132 (S): CA 58.191 58.191 59.897 -1.706 RESID 132 (S): CB 63.938 63.938 63.590 0.348 RESID 132 (S): H 8.345 8.345 8.277 0.068 RESID 133 (A): N 125.505 125.505 122.234 3.271 RESID 133 (A): HA 4.437 4.437 4.845 -0.408 RESID 133 (A): CA 52.936 52.936 51.850 1.086 RESID 133 (A): CB 18.412 18.412 21.460 -3.048 RESID 133 (A): H 8.735 8.735 8.077 0.658 RESID 134 (M): N 120.707 120.707 120.014 0.693 RESID 134 (M): HA 4.756 4.756 4.997 -0.241 RESID 134 (M): CA 54.242 54.242 54.387 -0.145 RESID 134 (M): CB 36.727 36.727 35.245 1.482 RESID 134 (M): H 8.686 8.686 8.398 0.288 RESID 135 (S): N 116.235 116.235 116.877 -0.642 RESID 135 (S): HA 4.375 4.375 4.553 -0.178 RESID 135 (S): CA 58.410 58.410 58.211 0.199 RESID 135 (S): CB 63.016 63.016 63.985 -0.969 RESID 135 (S): H 8.397 8.397 8.332 0.065 RESID 136 (R): N 126.632 126.632 124.910 1.722 RESID 136 (R): HA 4.406 4.406 4.510 -0.104 RESID 136 (R): CA 54.783 54.783 54.385 0.398 RESID 136 (R): CB 29.040 29.040 30.244 -1.204 RESID 136 (R): H 8.668 8.668 8.683 -0.015 RESID 137 (P): HA 4.422 4.422 4.548 -0.126 RESID 137 (P): CA 62.327 62.327 62.140 0.187 RESID 137 (P): CB 32.269 32.269 32.480 -0.211 RESID 138 (I): N 122.521 122.521 120.956 1.565 RESID 138 (I): HA 4.148 4.148 4.009 0.139 RESID 138 (I): CA 60.916 60.916 60.597 0.319 RESID 138 (I): CB 36.234 36.234 38.931 -2.697 RESID 138 (I): H 8.603 8.603 8.039 0.564 RESID 139 (I): N 126.683 126.683 125.791 0.892 RESID 139 (I): HA 3.927 3.927 3.722 0.205 RESID 139 (I): CA 58.700 58.700 58.649 0.051 RESID 139 (I): CB 39.345 39.345 40.674 -1.329 RESID 139 (I): H 6.514 6.514 7.991 -1.477 RESID 140 (H): N 121.997 121.997 122.215 -0.218 RESID 140 (H): HA 4.918 4.918 4.727 0.191 RESID 140 (H): CA 54.065 54.065 54.462 -0.397 RESID 140 (H): CB 29.466 29.466 27.581 1.885 RESID 140 (H): H 8.203 8.203 7.344 0.859 RESID 141 (F): N 124.334 124.334 124.835 -0.501 RESID 141 (F): HA 4.348 4.348 4.460 -0.112 RESID 141 (F): CA 59.251 59.251 59.284 -0.033 RESID 141 (F): CB 41.448 41.448 40.192 1.256 RESID 141 (F): H 10.160 10.160 9.202 0.958 RESID 142 (G): N 108.368 108.368 104.693 3.675 RESID 142 (G): CA 45.516 45.516 46.057 -0.541 RESID 142 (G): H 8.984 8.984 7.838 1.146 RESID 143 (S): N 111.819 111.819 115.241 -3.422 RESID 143 (S): HA 4.810 4.810 4.615 0.195 RESID 143 (S): CA 56.498 56.498 57.068 -0.570 RESID 143 (S): CB 65.964 65.964 64.364 1.600 RESID 143 (S): H 7.334 7.334 7.493 -0.159 RESID 144 (D): N 124.249 124.249 122.864 1.385 RESID 144 (D): HA 4.500 4.500 4.422 0.078 RESID 144 (D): CA 57.493 57.493 57.866 -0.373 RESID 144 (D): CB 40.664 40.664 40.703 -0.039 RESID 144 (D): H 9.014 9.014 8.689 0.325 RESID 145 (Y): N 118.991 118.991 115.447 3.544 RESID 145 (Y): HA 4.196 4.196 4.510 -0.314 RESID 145 (Y): CA 61.351 61.351 59.957 1.394 RESID 145 (Y): CB 38.075 38.075 37.447 0.628 RESID 145 (Y): H 8.551 8.551 7.611 0.940 RESID 146 (E): N 119.217 119.217 120.689 -1.472 RESID 146 (E): HA 3.563 3.563 4.459 -0.896 RESID 146 (E): CA 59.921 59.921 59.441 0.479 RESID 146 (E): CB 30.297 30.297 29.605 0.692 RESID 146 (E): H 7.741 7.741 7.512 0.229 RESID 147 (D): N 119.565 119.565 119.526 0.039 RESID 147 (D): HA 4.498 4.498 4.785 -0.287 RESID 147 (D): CA 58.185 58.185 57.152 1.033 RESID 147 (D): CB 40.598 40.598 40.673 -0.075 RESID 147 (D): H 8.139 8.139 8.624 -0.485 RESID 148 (R): N 120.296 120.296 118.625 1.671 RESID 148 (R): HA 4.004 4.004 4.179 -0.175 RESID 148 (R): CA 59.393 59.393 58.763 0.630 RESID 148 (R): CB 29.910 29.910 29.993 -0.083 RESID 148 (R): H 8.181 8.181 7.698 0.483 RESID 149 (Y): N 121.152 121.152 122.025 -0.873 RESID 149 (Y): HA 3.819 3.819 4.194 -0.375 RESID 149 (Y): CA 62.195 62.195 60.161 2.034 RESID 149 (Y): CB 37.808 37.808 38.152 -0.344 RESID 149 (Y): H 8.333 8.333 7.675 0.658 RESID 150 (Y): N 120.365 120.365 120.246 0.119 RESID 150 (Y): HA 4.122 4.122 3.393 0.729 RESID 150 (Y): CA 62.969 62.969 60.760 2.209 RESID 150 (Y): CB 38.207 38.207 37.863 0.344 RESID 150 (Y): H 8.942 8.942 8.385 0.557 RESID 151 (R): N 117.982 117.982 116.819 1.163 RESID 151 (R): HA 3.938 3.938 3.425 0.513 RESID 151 (R): CA 59.940 59.940 58.508 1.432 RESID 151 (R): CB 29.731 29.731 29.717 0.014 RESID 151 (R): H 7.938 7.938 7.400 0.538 RESID 152 (E): N 116.389 116.389 117.702 -1.313 RESID 152 (E): HA 4.059 4.059 4.023 0.036 RESID 152 (E): CA 57.990 57.990 58.684 -0.694 RESID 152 (E): CB 29.915 29.915 29.238 0.677 RESID 152 (E): H 8.068 8.068 7.757 0.311 RESID 153 (N): N 114.690 114.690 115.986 -1.296 RESID 153 (N): HA 4.406 4.406 4.459 -0.053 RESID 153 (N): CA 54.814 54.814 53.310 1.504 RESID 153 (N): CB 41.178 41.178 38.326 2.852 RESID 153 (N): H 7.525 7.525 7.415 0.110 RESID 154 (M): N 119.058 119.058 122.205 -3.147 RESID 154 (M): HA 3.417 3.417 3.550 -0.133 RESID 154 (M): CA 59.193 59.193 58.380 0.813 RESID 154 (M): CB 30.258 30.258 31.623 -1.365 RESID 154 (M): H 7.993 7.993 7.202 0.791 RESID 155 (H): N 116.083 116.083 117.178 -1.095 RESID 155 (H): HA 4.208 4.208 4.241 -0.033 RESID 155 (H): CA 57.382 57.382 57.711 -0.329 RESID 155 (H): CB 28.955 28.955 29.866 -0.911 RESID 155 (H): H 7.988 7.988 7.719 0.269 RESID 156 (R): N 118.993 118.993 116.206 2.787 RESID 156 (R): HA 4.133 4.133 4.380 -0.247 RESID 156 (R): CA 56.135 56.135 56.421 -0.286 RESID 156 (R): CB 30.521 30.521 30.878 -0.357 RESID 156 (R): H 7.488 7.488 7.494 -0.006 RESID 157 (Y): N 121.321 121.321 118.393 2.928 RESID 157 (Y): HA 4.991 4.991 4.681 0.310 RESID 157 (Y): CA 52.644 52.644 53.535 -0.891 RESID 157 (Y): CB 34.873 34.873 37.702 -2.829 RESID 157 (Y): H 7.433 7.433 7.336 0.097 RESID 158 (P): HA 4.338 4.338 4.473 -0.135 RESID 158 (P): CA 63.651 63.651 62.654 0.997 RESID 158 (P): CB 32.005 32.005 33.105 -1.100 RESID 159 (N): N 116.696 116.696 118.871 -2.175 RESID 159 (N): HA 4.690 4.690 4.599 0.091 RESID 159 (N): CA 51.997 51.997 54.189 -2.192 RESID 159 (N): CB 38.375 38.375 39.202 -0.827 RESID 159 (N): H 8.673 8.673 8.749 -0.076 RESID 160 (Q): N 114.313 114.313 116.660 -2.347 RESID 160 (Q): HA 4.523 4.523 4.684 -0.161 RESID 160 (Q): CA 54.286 54.286 54.280 0.006 RESID 160 (Q): CB 32.975 32.975 32.480 0.495 RESID 160 (Q): H 7.319 7.319 7.656 -0.337 RESID 161 (V): N 112.569 112.569 114.720 -2.151 RESID 161 (V): HA 4.927 4.927 4.525 0.402 RESID 161 (V): CA 58.651 58.651 60.161 -1.510 RESID 161 (V): CB 33.812 33.812 33.825 -0.013 RESID 161 (V): H 8.477 8.477 8.261 0.216 RESID 162 (Y): N 121.525 121.525 124.305 -2.780 RESID 162 (Y): HA 5.507 5.507 5.456 0.051 RESID 162 (Y): CA 57.133 57.133 56.209 0.923 RESID 162 (Y): CB 41.970 41.970 41.458 0.512 RESID 162 (Y): H 8.490 8.490 8.793 -0.303 RESID 163 (Y): N 111.081 111.081 120.094 -9.013 RESID 163 (Y): HA 4.758 4.758 5.250 -0.492 RESID 163 (Y): CA 55.367 55.367 56.823 -1.456 RESID 163 (Y): CB 40.401 40.401 39.860 0.541 RESID 163 (Y): H 8.593 8.593 8.651 -0.058 RESID 165 (P): HA 4.490 4.490 4.342 0.148 RESID 165 (P): CA 62.967 62.967 62.929 0.038 RESID 165 (P): CB 32.372 32.372 32.985 -0.613 RESID 166 (M): N 121.408 121.408 117.771 3.637 RESID 166 (M): HA 4.438 4.438 4.007 0.431 RESID 166 (M): CA 57.081 57.081 55.381 1.700 RESID 166 (M): CB 32.165 32.165 30.527 1.638 RESID 166 (M): H 9.013 9.013 8.171 0.842 RESID 167 (D): N 119.933 119.933 117.746 2.187 RESID 167 (D): HA 4.754 4.754 4.619 0.135 RESID 167 (D): CA 52.485 52.485 52.887 -0.402 RESID 167 (D): CB 38.802 38.802 43.033 -4.231 RESID 167 (D): H 8.176 8.176 7.525 0.651 RESID 168 (E): N 116.934 116.934 124.520 -7.586 RESID 168 (E): HA 4.308 4.308 3.776 0.532 RESID 168 (E): CA 58.638 58.638 58.340 0.298 RESID 168 (E): CB 29.185 29.185 28.590 0.595 RESID 168 (E): H 8.332 8.332 8.839 -0.507 RESID 170 (S): N 116.603 116.603 116.797 -0.194 RESID 170 (S): HA 4.374 4.374 4.566 -0.192 RESID 170 (S): CA 58.475 58.475 57.792 0.683 RESID 170 (S): CB 63.677 63.677 61.463 2.214 RESID 170 (S): H 8.560 8.560 8.158 0.402 RESID 172 (Q): N 120.404 120.404 118.747 1.657 RESID 172 (Q): HA 4.750 4.750 4.282 0.468 RESID 172 (Q): CA 59.899 59.899 56.067 3.832 RESID 172 (Q): CB 29.023 29.023 28.561 0.462 RESID 172 (Q): H 8.635 8.635 7.706 0.929 RESID 173 (N): N 116.470 116.470 122.083 -5.613 RESID 173 (N): HA 4.237 4.237 4.116 0.121 RESID 173 (N): CA 56.470 56.470 56.210 0.260 RESID 173 (N): CB 37.812 37.812 38.338 -0.526 RESID 173 (N): H 8.352 8.352 9.058 -0.706 RESID 174 (N): N 118.500 118.500 118.463 0.037 RESID 174 (N): HA 4.534 4.534 4.587 -0.053 RESID 174 (N): CA 55.905 55.905 55.110 0.795 RESID 174 (N): CB 37.760 37.760 37.860 -0.100 RESID 174 (N): H 8.602 8.602 8.428 0.174 RESID 175 (F): CB 39.641 39.641 38.233 1.408 RESID 176 (V): N 120.134 120.134 121.244 -1.110 RESID 176 (V): HA 3.564 3.564 2.698 0.866 RESID 176 (V): CA 67.737 67.737 66.123 1.614 RESID 176 (V): CB 31.951 31.951 30.535 1.416 RESID 176 (V): H 9.002 9.002 7.211 1.791 RESID 177 (H): N 117.217 117.217 118.056 -0.839 RESID 177 (H): HA 4.304 4.304 4.213 0.091 RESID 177 (H): CA 59.781 59.781 60.239 -0.458 RESID 177 (H): CB 28.264 28.264 29.736 -1.472 RESID 177 (H): H 8.330 8.330 7.802 0.528 RESID 178 (D): N 118.497 118.497 119.831 -1.334 RESID 178 (D): HA 4.500 4.500 4.600 -0.100 RESID 178 (D): CA 57.423 57.423 56.528 0.895 RESID 178 (D): CB 41.792 41.792 41.117 0.675 RESID 178 (D): H 7.696 7.696 7.871 -0.175 RESID 179 (C): N 119.012 119.012 120.636 -1.624 RESID 179 (C): HA 4.753 4.753 4.362 0.391 RESID 179 (C): CA 58.466 58.466 62.146 -3.680 RESID 179 (C): CB 40.758 40.758 25.771 14.987 RESID 179 (C): H 8.037 8.037 7.927 0.110 RESID 180 (V): N 125.063 125.063 120.987 4.076 RESID 180 (V): HA 3.667 3.667 3.633 0.034 RESID 180 (V): CA 66.293 66.293 66.197 0.096 RESID 180 (V): CB 32.028 32.028 31.265 0.763 RESID 180 (V): H 9.212 9.212 8.558 0.654 RESID 181 (N): N 116.153 116.153 119.185 -3.032 RESID 181 (N): HA 4.311 4.311 4.415 -0.104 RESID 181 (N): CA 56.622 56.622 56.355 0.267 RESID 181 (N): CB 38.749 38.749 38.213 0.536 RESID 181 (N): H 7.626 7.626 7.635 -0.009 RESID 182 (I): N 118.637 118.637 119.619 -0.982 RESID 182 (I): HA 3.787 3.787 3.787 0.000 RESID 182 (I): CA 62.078 62.078 63.827 -1.749 RESID 182 (I): CB 36.535 36.535 36.466 0.069 RESID 182 (I): H 8.610 8.610 8.646 -0.036 RESID 183 (T): N 118.229 118.229 117.919 0.310 RESID 183 (T): HA 4.097 4.097 4.086 0.011 RESID 183 (T): CA 68.834 68.834 67.541 1.293 RESID 183 (T): CB 68.258 68.258 68.511 -0.253 RESID 183 (T): H 8.140 8.140 8.179 -0.039 RESID 184 (I): N 120.906 120.906 122.021 -1.115 RESID 184 (I): HA 3.666 3.666 3.803 -0.137 RESID 184 (I): CA 66.259 66.259 64.427 1.832 RESID 184 (I): CB 36.824 36.824 37.816 -0.992 RESID 184 (I): H 8.450 8.450 8.027 0.423 RESID 185 (K): N 123.208 123.208 121.119 2.089 RESID 185 (K): HA 4.067 4.067 3.813 0.254 RESID 185 (K): CA 59.987 59.987 60.188 -0.201 RESID 185 (K): CB 32.119 32.119 32.149 -0.030 RESID 185 (K): H 8.067 8.067 8.432 -0.365 RESID 186 (Q): N 116.879 116.879 118.047 -1.168 RESID 186 (Q): HA 4.059 4.059 3.962 0.097 RESID 186 (Q): CA 58.010 58.010 58.772 -0.762 RESID 186 (Q): CB 27.982 27.982 28.143 -0.161 RESID 186 (Q): H 8.493 8.493 8.288 0.205 RESID 187 (H): N 119.676 119.676 121.712 -2.036 RESID 187 (H): HA 4.579 4.579 4.407 0.172 RESID 187 (H): CA 59.465 59.465 59.372 0.093 RESID 187 (H): CB 31.628 31.628 29.757 1.871 RESID 187 (H): H 8.435 8.435 7.803 0.632 RESID 188 (T): N 114.500 114.500 114.671 -0.171 RESID 188 (T): HA 4.090 4.090 3.731 0.359 RESID 188 (T): CA 66.210 66.210 65.557 0.653 RESID 188 (T): CB 68.800 68.800 68.237 0.563 RESID 188 (T): H 8.440 8.440 8.376 0.064 RESID 189 (V): N 122.934 122.934 121.226 1.708 RESID 189 (V): HA 3.838 3.838 3.966 -0.128 RESID 189 (V): CA 65.832 65.832 65.561 0.272 RESID 189 (V): CB 31.897 31.897 31.405 0.492 RESID 189 (V): H 8.057 8.057 8.017 0.040 RESID 190 (T): N 115.101 115.101 114.127 0.974 RESID 190 (T): HA 4.140 4.140 4.095 0.045 RESID 190 (T): CA 64.907 64.907 66.442 -1.535 RESID 190 (T): CB 69.041 69.041 68.067 0.974 RESID 190 (T): H 8.131 8.131 7.691 0.440 RESID 191 (T): N 114.546 114.546 119.494 -4.948 RESID 191 (T): HA 4.092 4.092 3.867 0.225 RESID 191 (T): CA 64.801 64.801 67.975 -3.174 RESID 191 (T): CB 69.145 69.145 68.275 0.870 RESID 191 (T): H 8.011 8.011 8.147 -0.136 RESID 192 (T): N 117.876 117.876 113.197 4.679 RESID 192 (T): HA 4.373 4.373 4.715 -0.342 RESID 192 (T): CA 64.935 64.935 64.772 0.163 RESID 192 (T): CB 69.043 69.043 68.686 0.357 RESID 192 (T): H 8.224 8.224 7.607 0.617 RESID 193 (T): N 116.232 116.232 118.703 -2.471 RESID 193 (T): HA 4.204 4.204 4.129 0.075 RESID 193 (T): CA 64.311 64.311 65.856 -1.545 RESID 193 (T): CB 68.981 68.981 68.702 0.279 RESID 193 (T): H 7.805 7.805 7.762 0.043 RESID 194 (K): N 119.843 119.843 118.748 1.095 RESID 194 (K): HA 4.384 4.384 4.417 -0.033 RESID 194 (K): CA 56.220 56.220 55.306 0.914 RESID 194 (K): CB 32.527 32.527 32.484 0.043 RESID 194 (K): H 7.504 7.504 7.756 -0.252 RESID 195 (G): N 107.946 107.946 107.864 0.082 RESID 195 (G): CA 45.431 45.431 45.240 0.191 RESID 195 (G): H 7.924 7.924 7.604 0.320 RESID 196 (E): N 120.063 120.063 120.040 0.023 RESID 196 (E): HA 4.255 4.255 4.686 -0.431 RESID 196 (E): CA 55.597 55.597 54.572 1.025 RESID 196 (E): CB 31.073 31.073 32.760 -1.687 RESID 196 (E): H 7.465 7.465 8.382 -0.917 RESID 197 (N): N 119.350 119.350 118.475 0.875 RESID 197 (N): HA 4.657 4.657 5.062 -0.405 RESID 197 (N): CA 52.673 52.673 53.275 -0.602 RESID 197 (N): CB 40.827 40.827 40.087 0.740 RESID 197 (N): H 8.458 8.458 8.546 -0.088 RESID 198 (F): N 121.688 121.688 120.063 1.625 RESID 198 (F): HA 5.317 5.317 4.851 0.466 RESID 198 (F): CA 56.571 56.571 56.737 -0.166 RESID 198 (F): CB 40.093 40.093 42.651 -2.558 RESID 198 (F): H 8.709 8.709 8.573 0.136 RESID 199 (T): N 115.904 115.904 115.409 0.495 RESID 199 (T): HA 4.624 4.624 4.561 0.063 RESID 199 (T): CA 60.343 60.343 61.074 -0.731 RESID 199 (T): CB 72.033 72.033 70.436 1.597 RESID 199 (T): H 9.547 9.547 8.851 0.696 RESID 200 (E): N 119.988 119.988 120.765 -0.777 RESID 200 (E): HA 4.067 4.067 3.969 0.098 RESID 200 (E): CA 60.027 60.027 59.897 0.130 RESID 200 (E): CB 28.976 28.976 28.635 0.341 RESID 200 (E): H 9.132 9.132 8.925 0.207 RESID 201 (T): N 116.221 116.221 116.140 0.081 RESID 201 (T): HA 3.796 3.796 4.123 -0.327 RESID 201 (T): CA 66.781 66.781 66.344 0.437 RESID 201 (T): CB 68.581 68.581 68.141 0.440 RESID 201 (T): H 7.934 7.934 8.204 -0.270 RESID 202 (D): N 120.001 120.001 123.045 -3.044 RESID 202 (D): HA 4.598 4.598 4.607 -0.009 RESID 202 (D): CA 57.984 57.984 58.238 -0.254 RESID 202 (D): CB 41.756 41.756 41.040 0.716 RESID 202 (D): H 7.503 7.503 8.122 -0.619 RESID 203 (V): N 119.529 119.529 119.939 -0.410 RESID 203 (V): HA 3.279 3.279 3.484 -0.205 RESID 203 (V): CA 67.817 67.817 66.504 1.313 RESID 203 (V): CB 31.528 31.528 31.727 -0.199 RESID 203 (V): H 8.209 8.209 7.826 0.383 RESID 204 (K): N 119.051 119.051 120.617 -1.566 RESID 204 (K): HA 4.082 4.082 4.214 -0.132 RESID 204 (K): CA 59.268 59.268 59.402 -0.134 RESID 204 (K): CB 31.979 31.979 32.810 -0.832 RESID 204 (K): H 7.714 7.714 8.245 -0.531 RESID 205 (M): N 118.581 118.581 116.408 2.173 RESID 205 (M): HA 4.167 4.167 4.443 -0.276 RESID 205 (M): CA 59.984 59.984 58.858 1.125 RESID 205 (M): CB 32.933 32.933 32.959 -0.026 RESID 205 (M): H 8.182 8.182 8.302 -0.120 RESID 206 (M): N 118.259 118.259 118.041 0.218 RESID 206 (M): HA 3.561 3.561 4.133 -0.572 RESID 206 (M): CA 59.967 59.967 58.512 1.455 RESID 206 (M): CB 33.824 33.824 31.848 1.976 RESID 206 (M): H 8.691 8.691 7.913 0.778 RESID 207 (E): N 118.878 118.878 120.598 -1.720 RESID 207 (E): HA 3.658 3.658 3.873 -0.215 RESID 207 (E): CA 60.702 60.702 59.797 0.905 RESID 207 (E): CB 29.000 29.000 29.340 -0.340 RESID 207 (E): H 8.544 8.544 8.063 0.481 RESID 208 (R): N 116.694 116.694 117.513 -0.819 RESID 208 (R): HA 4.228 4.228 4.010 0.218 RESID 208 (R): CA 58.554 58.554 59.392 -0.838 RESID 208 (R): CB 30.136 30.136 29.777 0.359 RESID 208 (R): H 7.289 7.289 7.781 -0.492 RESID 209 (V): N 119.035 119.035 116.016 3.019 RESID 209 (V): HA 3.837 3.837 3.937 -0.100 RESID 209 (V): CA 65.766 65.766 65.270 0.496 RESID 209 (V): CB 32.213 32.213 31.488 0.725 RESID 209 (V): H 8.279 8.279 7.358 0.921 RESID 210 (V): N 121.668 121.668 121.703 -0.035 RESID 210 (V): HA 3.597 3.597 3.601 -0.004 RESID 210 (V): CA 66.639 66.639 67.412 -0.773 RESID 210 (V): CB 31.097 31.097 31.242 -0.145 RESID 210 (V): H 9.183 9.183 7.846 1.337 RESID 211 (E): N 120.770 120.770 119.880 0.890 RESID 211 (E): HA 3.603 3.603 3.804 -0.201 RESID 211 (E): CA 61.132 61.132 60.134 0.998 RESID 211 (E): CB 29.153 29.153 29.216 -0.063 RESID 211 (E): H 8.041 8.041 8.171 -0.130 RESID 212 (Q): N 114.580 114.580 117.013 -2.433 RESID 212 (Q): HA 3.662 3.662 4.125 -0.463 RESID 212 (Q): CA 58.509 58.509 57.460 1.049 RESID 212 (Q): CB 27.824 27.824 28.285 -0.461 RESID 212 (Q): H 7.096 7.096 7.533 -0.437 RESID 213 (M): N 119.748 119.748 121.460 -1.712 RESID 213 (M): HA 4.167 4.167 4.245 -0.078 RESID 213 (M): CA 59.928 59.928 58.964 0.964 RESID 213 (M): CB 34.529 34.529 32.689 1.840 RESID 213 (M): H 8.145 8.145 7.968 0.177 RESID 214 (C): N 119.538 119.538 119.254 0.284 RESID 214 (C): HA 4.427 4.427 4.180 0.247 RESID 214 (C): CA 59.838 59.838 62.179 -2.341 RESID 214 (C): CB 41.798 41.798 25.523 16.275 RESID 214 (C): H 9.275 9.275 8.277 0.998 RESID 215 (I): N 123.982 123.982 120.857 3.125 RESID 215 (I): HA 3.579 3.579 3.838 -0.259 RESID 215 (I): CA 66.649 66.649 65.263 1.386 RESID 215 (I): CB 38.152 38.152 37.813 0.339 RESID 215 (I): H 8.434 8.434 7.694 0.740 RESID 216 (T): N 118.728 118.728 116.626 2.102 RESID 216 (T): HA 3.835 3.835 3.938 -0.103 RESID 216 (T): CA 67.425 67.425 67.037 0.388 RESID 216 (T): CB 68.035 68.035 68.171 -0.135 RESID 216 (T): H 8.097 8.097 8.117 -0.020 RESID 217 (Q): N 122.368 122.368 120.833 1.535 RESID 217 (Q): HA 3.662 3.662 4.188 -0.526 RESID 217 (Q): CA 58.462 58.462 58.482 -0.020 RESID 217 (Q): CB 28.075 28.075 28.306 -0.231 RESID 217 (Q): H 8.637 8.637 7.834 0.803 RESID 218 (Y): N 121.512 121.512 122.654 -1.142 RESID 218 (Y): HA 2.929 2.929 4.045 -1.116 RESID 218 (Y): CA 61.904 61.904 61.440 0.464 RESID 218 (Y): CB 37.075 37.075 38.356 -1.281 RESID 218 (Y): H 8.705 8.705 8.902 -0.197 RESID 219 (K): N 120.801 120.801 117.857 2.944 RESID 219 (K): HA 3.667 3.667 3.802 -0.135 RESID 219 (K): CA 60.001 60.001 57.404 2.597 RESID 219 (K): CB 31.732 31.732 31.665 0.067 RESID 219 (K): H 8.232 8.232 8.436 -0.204 RESID 220 (R): HA 3.978 3.978 3.942 0.036 RESID 220 (R): CA 59.013 59.013 59.504 -0.491 RESID 220 (R): CB 30.028 30.028 30.227 -0.199 RESID 221 (E): N 119.690 119.690 118.253 1.437 RESID 221 (E): HA 4.035 4.035 4.153 -0.118 RESID 221 (E): CA 58.006 58.006 58.089 -0.083 RESID 221 (E): CB 29.270 29.270 28.836 0.434 RESID 221 (E): H 8.521 8.521 8.341 0.180 RESID 222 (S): N 115.963 115.963 114.831 1.132 RESID 222 (S): HA 3.884 3.884 3.963 -0.079 RESID 222 (S): CA 61.500 61.500 61.376 0.124 RESID 222 (S): CB 62.207 62.207 61.928 0.279 RESID 222 (S): H 8.543 8.543 7.919 0.624 RESID 223 (Q): N 120.695 120.695 121.178 -0.483 RESID 223 (Q): HA 4.152 4.152 3.719 0.433 RESID 223 (Q): CA 58.646 58.646 58.269 0.377 RESID 223 (Q): CB 28.299 28.299 28.274 0.025 RESID 223 (Q): H 7.486 7.486 7.267 0.219 RESID 224 (A): N 120.905 120.905 121.116 -0.211 RESID 224 (A): HA 4.169 4.169 4.089 0.080 RESID 224 (A): CA 54.404 54.404 54.443 -0.039 RESID 224 (A): CB 18.233 18.233 18.190 0.043 RESID 224 (A): H 7.497 7.497 7.365 0.132 RESID 225 (Y): N 119.969 119.969 120.594 -0.625 RESID 225 (Y): HA 4.080 4.080 4.061 0.019 RESID 225 (Y): CA 61.060 61.060 60.652 0.408 RESID 225 (Y): CB 39.008 39.008 38.554 0.454 RESID 225 (Y): H 8.215 8.215 7.496 0.719 RESID 226 (Y): N 117.988 117.988 117.159 0.829 RESID 226 (Y): HA 4.319 4.319 3.891 0.428 RESID 226 (Y): CA 59.543 59.543 58.432 1.111 RESID 226 (Y): CB 37.769 37.769 36.584 1.185 RESID 226 (Y): H 8.022 8.022 8.348 -0.326 RESID 227 (Q): N 118.911 118.911 119.018 -0.107 RESID 227 (Q): HA 4.189 4.189 4.124 0.065 RESID 227 (Q): CA 57.002 57.002 57.630 -0.628 RESID 227 (Q): CB 28.740 28.740 27.708 1.032 RESID 227 (Q): H 7.838 7.838 7.580 0.258 RESID 228 (R): N 119.910 119.910 119.164 0.746 RESID 228 (R): HA 4.207 4.207 4.111 0.096 RESID 228 (R): CA 57.338 57.338 57.644 -0.306 RESID 228 (R): CB 30.390 30.390 30.151 0.239 RESID 228 (R): H 7.862 7.862 7.801 0.061 RESID 229 (G): N 108.627 108.627 104.712 3.915 RESID 229 (G): CA 45.477 45.477 45.050 0.427 RESID 229 (G): H 8.092 8.092 7.739 0.353 RESID 230 (S): N 115.141 115.141 115.782 -0.641 RESID 230 (S): HA 4.330 4.330 4.606 -0.276 RESID 230 (S): CA 58.650 58.650 58.325 0.325 RESID 230 (S): CB 63.641 63.641 63.861 -0.221 RESID 230 (S): H 8.050 8.050 7.915 0.135 N HA C CA CB H RESID 92 (G): 1.766 ----- ----- 0.478 ----- 0.444 RESID 93 (G): 1.262 ----- ----- 0.848 ----- 0.161 RESID 94 (G): 1.377 ----- ----- -0.556 ----- -0.861 RESID 95 (T): 0.424 -0.224 ----- 0.377 -0.249 -0.232 RESID 96 (H): 1.912 -0.229 ----- -0.351 -0.992 0.060 RESID 97 (S): 0.711 0.015 ----- 0.456 -0.229 -0.263 RESID 98 (Q): 0.515 -0.485 ----- 0.192 -1.182 -0.082 RESID 99 (W): -4.860 -0.768 ----- 0.196 -2.233 -0.789 RESID 100 (N): -0.178 0.111 ----- 0.978 -2.150 0.587 RESID 101 (K): 1.812 0.383 ----- -0.544 -0.112 -0.354 RESID 102 (P): ----- 0.099 ----- -1.155 -0.134 ----- RESID 103 (S): 3.420 -0.249 ----- 0.483 -1.505 0.879 RESID 104 (K): 3.182 -0.144 ----- 0.347 -0.376 -0.152 RESID 105 (P): ----- -0.271 ----- 0.423 -0.350 ----- RESID 106 (K): 2.506 -0.254 ----- 0.490 -1.963 0.175 RESID 107 (T): 0.827 -0.249 ----- -0.182 0.457 -0.232 RESID 108 (N): -3.105 -0.248 ----- -0.016 -0.082 -0.278 RESID 109 (M): 2.207 0.241 ----- 0.284 0.551 0.314 RESID 110 (K): 1.946 0.058 ----- -0.155 2.667 -0.102 RESID 111 (H): -0.858 0.219 ----- -1.118 -0.751 0.424 RESID 112 (M): 5.761 0.275 ----- -0.333 3.002 0.121 RESID 113 (A): 2.611 -0.068 ----- -0.077 -0.628 0.304 RESID 114 (G): 0.853 ----- ----- -0.560 ----- -0.034 RESID 115 (A): 2.696 -0.376 ----- 0.811 -1.682 -0.222 RESID 116 (A): 0.446 -0.372 ----- -0.062 0.260 -0.100 RESID 117 (A): -1.087 -0.399 ----- 0.599 -1.854 0.001 RESID 118 (A): 1.359 -0.496 ----- 0.465 -1.405 -0.289 RESID 119 (G): -5.305 ----- ----- -0.578 ----- -0.294 RESID 120 (A): -1.457 -0.121 ----- 0.347 -0.600 0.291 RESID 121 (V): 6.890 0.331 ----- -1.087 2.629 -0.577 RESID 122 (V): 3.714 0.311 ----- -1.725 0.543 1.060 RESID 123 (G): -4.699 ----- ----- -1.098 ----- -0.807 RESID 124 (G): 0.177 ----- ----- 0.050 ----- 0.030 RESID 125 (L): 2.865 -0.413 ----- -0.055 -1.256 0.689 RESID 126 (G): 1.072 ----- ----- 0.198 ----- -0.293 RESID 127 (G): 1.678 ----- ----- 0.285 ----- 0.729 RESID 128 (Y): -2.995 -0.199 ----- -0.473 0.775 -0.201 RESID 129 (M): 3.136 0.069 ----- 0.122 -2.111 0.331 RESID 130 (L): 6.928 -0.694 ----- 0.764 -0.501 -0.108 RESID 131 (G): 7.352 ----- ----- 0.103 ----- 0.978 RESID 132 (S): -3.944 0.090 ----- -1.706 0.348 0.068 RESID 133 (A): 3.271 -0.408 ----- 1.086 -3.048 0.658 RESID 134 (M): 0.693 -0.241 ----- -0.145 1.482 0.288 RESID 135 (S): -0.642 -0.178 ----- 0.199 -0.969 0.065 RESID 136 (R): 1.722 -0.104 ----- 0.398 -1.204 -0.015 RESID 137 (P): ----- -0.126 ----- 0.187 -0.211 ----- RESID 138 (I): 1.565 0.139 ----- 0.319 -2.697 0.564 RESID 139 (I): 0.892 0.205 ----- 0.051 -1.329 -1.477 RESID 140 (H): -0.218 0.191 ----- -0.397 1.885 0.859 RESID 141 (F): -0.501 -0.112 ----- -0.033 1.256 0.958 RESID 142 (G): 3.675 ----- ----- -0.541 ----- 1.146 RESID 143 (S): -3.422 0.195 ----- -0.570 1.600 -0.159 RESID 144 (D): 1.385 0.078 ----- -0.373 -0.039 0.325 RESID 145 (Y): 3.544 -0.314 ----- 1.394 0.628 0.940 RESID 146 (E): -1.472 -0.896 ----- 0.479 0.692 0.229 RESID 147 (D): 0.039 -0.287 ----- 1.033 -0.075 -0.485 RESID 148 (R): 1.671 -0.175 ----- 0.630 -0.083 0.483 RESID 149 (Y): -0.873 -0.375 ----- 2.034 -0.344 0.658 RESID 150 (Y): 0.119 0.729 ----- 2.209 0.344 0.557 RESID 151 (R): 1.163 0.513 ----- 1.432 0.014 0.538 RESID 152 (E): -1.313 0.036 ----- -0.694 0.677 0.311 RESID 153 (N): -1.296 -0.053 ----- 1.504 2.852 0.110 RESID 154 (M): -3.147 -0.133 ----- 0.813 -1.365 0.791 RESID 155 (H): -1.095 -0.033 ----- -0.329 -0.911 0.269 RESID 156 (R): 2.787 -0.247 ----- -0.286 -0.357 -0.006 RESID 157 (Y): 2.928 0.310 ----- -0.891 -2.829 0.097 RESID 158 (P): ----- -0.135 ----- 0.997 -1.100 ----- RESID 159 (N): -2.175 0.091 ----- -2.192 -0.827 -0.076 RESID 160 (Q): -2.347 -0.161 ----- 0.006 0.495 -0.337 RESID 161 (V): -2.151 0.402 ----- -1.510 -0.013 0.216 RESID 162 (Y): -2.780 0.051 ----- 0.923 0.512 -0.303 RESID 163 (Y): -9.013 -0.492 ----- -1.456 0.541 -0.058 RESID 165 (P): ----- 0.148 ----- 0.038 -0.613 ----- RESID 166 (M): 3.637 0.431 ----- 1.700 1.638 0.842 RESID 167 (D): 2.187 0.135 ----- -0.402 -4.231 0.651 RESID 168 (E): -7.586 0.532 ----- 0.298 0.595 -0.507 RESID 170 (S): -0.194 -0.192 ----- 0.683 2.214 0.402 RESID 172 (Q): 1.657 0.468 ----- 3.832 0.462 0.929 RESID 173 (N): -5.613 0.121 ----- 0.260 -0.526 -0.706 RESID 174 (N): 0.037 -0.053 ----- 0.795 -0.100 0.174 RESID 175 (F): ----- ----- ----- ----- 1.408 ----- RESID 176 (V): -1.110 0.866 ----- 1.614 1.416 1.791 RESID 177 (H): -0.839 0.091 ----- -0.458 -1.472 0.528 RESID 178 (D): -1.334 -0.100 ----- 0.895 0.675 -0.175 RESID 179 (C): -1.624 0.391 ----- -3.680 14.987 0.110 RESID 180 (V): 4.076 0.034 ----- 0.096 0.763 0.654 RESID 181 (N): -3.032 -0.104 ----- 0.267 0.536 -0.009 RESID 182 (I): -0.982 0.000 ----- -1.749 0.069 -0.036 RESID 183 (T): 0.310 0.011 ----- 1.293 -0.253 -0.039 RESID 184 (I): -1.115 -0.137 ----- 1.832 -0.992 0.423 RESID 185 (K): 2.089 0.254 ----- -0.201 -0.030 -0.365 RESID 186 (Q): -1.168 0.097 ----- -0.762 -0.161 0.205 RESID 187 (H): -2.036 0.172 ----- 0.093 1.871 0.632 RESID 188 (T): -0.171 0.359 ----- 0.653 0.563 0.064 RESID 189 (V): 1.708 -0.128 ----- 0.272 0.492 0.040 RESID 190 (T): 0.974 0.045 ----- -1.535 0.974 0.440 RESID 191 (T): -4.948 0.225 ----- -3.174 0.870 -0.136 RESID 192 (T): 4.679 -0.342 ----- 0.163 0.357 0.617 RESID 193 (T): -2.471 0.075 ----- -1.545 0.279 0.043 RESID 194 (K): 1.095 -0.033 ----- 0.914 0.043 -0.252 RESID 195 (G): 0.082 ----- ----- 0.191 ----- 0.320 RESID 196 (E): 0.023 -0.431 ----- 1.025 -1.687 -0.917 RESID 197 (N): 0.875 -0.405 ----- -0.602 0.740 -0.088 RESID 198 (F): 1.625 0.466 ----- -0.166 -2.558 0.136 RESID 199 (T): 0.495 0.063 ----- -0.731 1.597 0.696 RESID 200 (E): -0.777 0.098 ----- 0.130 0.341 0.207 RESID 201 (T): 0.081 -0.327 ----- 0.437 0.440 -0.270 RESID 202 (D): -3.044 -0.009 ----- -0.254 0.716 -0.619 RESID 203 (V): -0.410 -0.205 ----- 1.313 -0.199 0.383 RESID 204 (K): -1.566 -0.132 ----- -0.134 -0.832 -0.531 RESID 205 (M): 2.173 -0.276 ----- 1.125 -0.026 -0.120 RESID 206 (M): 0.218 -0.572 ----- 1.455 1.976 0.778 RESID 207 (E): -1.720 -0.215 ----- 0.905 -0.340 0.481 RESID 208 (R): -0.819 0.218 ----- -0.838 0.359 -0.492 RESID 209 (V): 3.019 -0.100 ----- 0.496 0.725 0.921 RESID 210 (V): -0.035 -0.004 ----- -0.773 -0.145 1.337 RESID 211 (E): 0.890 -0.201 ----- 0.998 -0.063 -0.130 RESID 212 (Q): -2.433 -0.463 ----- 1.049 -0.461 -0.437 RESID 213 (M): -1.712 -0.078 ----- 0.964 1.840 0.177 RESID 214 (C): 0.284 0.247 ----- -2.341 16.275 0.998 RESID 215 (I): 3.125 -0.259 ----- 1.386 0.339 0.740 RESID 216 (T): 2.102 -0.103 ----- 0.388 -0.135 -0.020 RESID 217 (Q): 1.535 -0.526 ----- -0.020 -0.231 0.803 RESID 218 (Y): -1.142 -1.116 ----- 0.464 -1.281 -0.197 RESID 219 (K): 2.944 -0.135 ----- 2.597 0.067 -0.204 RESID 220 (R): ----- 0.036 ----- -0.491 -0.199 ----- RESID 221 (E): 1.437 -0.118 ----- -0.083 0.434 0.180 RESID 222 (S): 1.132 -0.079 ----- 0.124 0.279 0.624 RESID 223 (Q): -0.483 0.433 ----- 0.377 0.025 0.219 RESID 224 (A): -0.211 0.080 ----- -0.039 0.043 0.132 RESID 225 (Y): -0.625 0.019 ----- 0.408 0.454 0.719 RESID 226 (Y): 0.829 0.428 ----- 1.111 1.185 -0.326 RESID 227 (Q): -0.107 0.065 ----- -0.628 1.032 0.258 RESID 228 (R): 0.746 0.096 ----- -0.306 0.239 0.061 RESID 229 (G): 3.915 ----- ----- 0.427 ----- 0.353 RESID 230 (S): -0.641 -0.276 ----- 0.325 -0.221 0.135 DATA CS_STAT_INFO N RMS: 2.634 ppm Count: 130 Average Difference: -0.279 +/- 2.629 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 149 Average Difference: 0.040 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.020 ppm Count: 136 Average Difference: -0.121 +/- 1.017 ppm DATA CS_STAT_INFO CB RMS: 2.326 ppm Count: 124 Average Difference: -0.222 +/- 2.325 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 130 Average Difference: -0.160 +/- 0.505 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 91 (Q): N 119.729 119.729 118.713 1.016 RESID 91 (Q): HA 4.407 4.407 4.948 -0.541 RESID 91 (Q): CA 55.969 55.969 55.667 0.302 RESID 91 (Q): CB 29.576 29.576 31.677 -2.101 RESID 91 (Q): H 8.267 8.267 10.275 -2.008 RESID 92 (G): N 110.081 110.081 108.721 1.360 RESID 92 (G): CA 45.115 45.115 44.981 0.134 RESID 92 (G): H 8.515 8.515 9.462 -0.947 RESID 93 (G): N 108.748 108.748 107.004 1.744 RESID 93 (G): CA 45.228 45.228 46.787 -1.559 RESID 93 (G): H 8.331 8.331 11.406 -3.075 RESID 94 (G): N 108.857 108.857 106.924 1.933 RESID 94 (G): CA 45.172 45.172 45.967 -0.795 RESID 94 (G): H 8.362 8.362 10.063 -1.701 RESID 95 (T): N 113.538 113.538 111.588 1.950 RESID 95 (T): HA 4.282 4.282 5.043 -0.761 RESID 95 (T): CA 61.906 61.906 61.291 0.615 RESID 95 (T): CB 69.711 69.711 71.891 -2.180 RESID 95 (T): H 8.129 8.129 8.754 -0.625 RESID 96 (H): N 121.027 121.027 118.795 2.232 RESID 96 (H): HA 4.713 4.713 5.128 -0.415 RESID 96 (H): CA 55.169 55.169 55.582 -0.413 RESID 96 (H): CB 29.575 29.575 31.683 -2.108 RESID 96 (H): H 8.497 8.497 8.844 -0.347 RESID 97 (S): N 117.031 117.031 117.924 -0.893 RESID 97 (S): HA 4.405 4.405 4.726 -0.321 RESID 97 (S): CA 58.379 58.379 57.589 0.790 RESID 97 (S): CB 63.535 63.535 66.098 -2.563 RESID 97 (S): H 8.275 8.275 8.334 -0.059 RESID 98 (Q): N 122.084 122.084 119.300 2.784 RESID 98 (Q): HA 4.279 4.279 5.113 -0.834 RESID 98 (Q): CA 55.970 55.970 55.107 0.863 RESID 98 (Q): CB 29.157 29.157 31.624 -2.467 RESID 98 (Q): H 8.462 8.462 8.822 -0.360 RESID 99 (W): N 121.630 121.630 124.423 -2.793 RESID 99 (W): HA 4.676 4.676 4.785 -0.109 RESID 99 (W): CA 57.046 57.046 57.447 -0.401 RESID 99 (W): CB 29.440 29.440 30.371 -0.931 RESID 99 (W): H 8.086 8.086 8.494 -0.408 RESID 100 (N): N 120.591 120.591 121.125 -0.534 RESID 100 (N): HA 4.602 4.602 4.431 0.171 RESID 100 (N): CA 52.675 52.675 51.805 0.870 RESID 100 (N): CB 38.781 38.781 40.337 -1.556 RESID 100 (N): H 8.095 8.095 7.690 0.405 RESID 101 (K): N 122.656 122.656 120.638 2.018 RESID 101 (K): HA 4.435 4.435 4.097 0.338 RESID 101 (K): CA 54.139 54.139 54.329 -0.190 RESID 101 (K): CB 32.474 32.474 32.292 0.182 RESID 101 (K): H 7.985 7.985 8.086 -0.101 RESID 102 (P): HA 4.425 4.425 4.446 -0.021 RESID 102 (P): CA 63.065 63.065 63.313 -0.248 RESID 102 (P): CB 32.056 32.056 32.323 -0.267 RESID 103 (S): N 116.881 116.881 113.570 3.311 RESID 103 (S): HA 4.430 4.430 4.692 -0.262 RESID 103 (S): CA 57.973 57.973 57.523 0.450 RESID 103 (S): CB 63.669 63.669 64.685 -1.016 RESID 103 (S): H 8.420 8.420 7.943 0.477 RESID 104 (K): N 124.163 124.163 119.277 4.886 RESID 104 (K): HA 4.620 4.620 4.871 -0.251 RESID 104 (K): CA 54.160 54.160 54.561 -0.401 RESID 104 (K): CB 32.606 32.606 33.597 -0.991 RESID 104 (K): H 8.321 8.321 8.537 -0.216 RESID 105 (P): HA 4.412 4.412 4.602 -0.190 RESID 105 (P): CA 63.012 63.012 62.656 0.356 RESID 105 (P): CB 32.152 32.152 32.455 -0.303 RESID 106 (K): N 122.072 122.072 118.885 3.187 RESID 106 (K): HA 4.338 4.338 4.847 -0.509 RESID 106 (K): CA 56.299 56.299 55.426 0.873 RESID 106 (K): CB 32.928 32.928 35.227 -2.299 RESID 106 (K): H 8.516 8.516 8.562 -0.046 RESID 107 (T): N 115.252 115.252 115.559 -0.307 RESID 107 (T): HA 4.323 4.323 4.593 -0.270 RESID 107 (T): CA 61.523 61.523 61.564 -0.041 RESID 107 (T): CB 69.778 69.778 69.957 -0.179 RESID 107 (T): H 8.133 8.133 8.913 -0.780 RESID 108 (N): N 121.344 121.344 121.353 -0.009 RESID 108 (N): HA 4.712 4.712 5.437 -0.725 RESID 108 (N): CA 53.019 53.019 52.129 0.890 RESID 108 (N): CB 38.728 38.728 41.282 -2.554 RESID 108 (N): H 8.537 8.537 8.917 -0.380 RESID 109 (M): N 121.309 121.309 116.584 4.725 RESID 109 (M): HA 4.437 4.437 5.062 -0.625 RESID 109 (M): CA 55.446 55.446 54.615 0.831 RESID 109 (M): CB 32.809 32.809 36.005 -3.196 RESID 109 (M): H 8.346 8.346 8.550 -0.204 RESID 110 (K): N 122.292 122.292 120.413 1.879 RESID 110 (K): HA 4.237 4.237 4.867 -0.630 RESID 110 (K): CA 56.394 56.394 55.645 0.749 RESID 110 (K): CB 32.923 32.923 35.602 -2.679 RESID 110 (K): H 8.300 8.300 8.984 -0.684 RESID 111 (H): N 120.193 120.193 122.707 -2.514 RESID 111 (H): HA 4.642 4.642 4.897 -0.255 RESID 111 (H): CA 55.391 55.391 55.415 -0.024 RESID 111 (H): CB 29.501 29.501 31.385 -1.884 RESID 111 (H): H 8.406 8.406 8.869 -0.463 RESID 112 (M): N 122.529 122.529 122.852 -0.323 RESID 112 (M): HA 4.464 4.464 5.178 -0.714 RESID 112 (M): CA 55.125 55.125 54.409 0.716 RESID 112 (M): CB 32.930 32.930 36.110 -3.180 RESID 112 (M): H 8.326 8.326 8.694 -0.368 RESID 113 (A): N 125.642 125.642 122.753 2.889 RESID 113 (A): HA 4.315 4.315 5.258 -0.943 RESID 113 (A): CA 52.521 52.521 51.755 0.766 RESID 113 (A): CB 19.181 19.181 20.840 -1.659 RESID 113 (A): H 8.370 8.370 9.839 -1.469 RESID 114 (G): N 108.473 108.473 107.515 0.958 RESID 114 (G): CA 45.175 45.175 45.474 -0.299 RESID 114 (G): H 8.373 8.373 10.290 -1.917 RESID 115 (A): N 123.872 123.872 124.123 -0.251 RESID 115 (A): HA 4.316 4.316 4.842 -0.526 RESID 115 (A): CA 52.496 52.496 52.978 -0.482 RESID 115 (A): CB 19.181 19.181 20.365 -1.184 RESID 115 (A): H 8.134 8.134 8.193 -0.059 RESID 116 (A): N 123.172 123.172 123.612 -0.440 RESID 116 (A): HA 4.287 4.287 4.752 -0.465 RESID 116 (A): CA 52.464 52.464 52.498 -0.034 RESID 116 (A): CB 19.180 19.180 20.502 -1.322 RESID 116 (A): H 8.268 8.268 8.458 -0.190 RESID 117 (A): N 123.253 123.253 122.577 0.676 RESID 117 (A): HA 4.277 4.277 5.050 -0.773 RESID 117 (A): CA 52.383 52.383 52.211 0.172 RESID 117 (A): CB 19.156 19.156 20.534 -1.378 RESID 117 (A): H 8.169 8.169 8.483 -0.314 RESID 118 (A): N 123.225 123.225 123.147 0.078 RESID 118 (A): HA 4.282 4.282 4.668 -0.386 RESID 118 (A): CA 52.469 52.469 52.065 0.404 RESID 118 (A): CB 19.129 19.129 20.416 -1.288 RESID 118 (A): H 8.204 8.204 8.602 -0.398 RESID 119 (G): N 107.906 107.906 112.132 -4.226 RESID 119 (G): CA 45.089 45.089 45.644 -0.555 RESID 119 (G): H 8.271 8.271 8.529 -0.258 RESID 120 (A): N 123.540 123.540 125.028 -1.488 RESID 120 (A): HA 4.339 4.339 4.528 -0.189 RESID 120 (A): CA 52.282 52.282 52.131 0.151 RESID 120 (A): CB 19.432 19.432 19.462 -0.031 RESID 120 (A): H 8.039 8.039 7.805 0.234 RESID 121 (V): N 119.579 119.579 112.181 7.398 RESID 121 (V): HA 4.117 4.117 3.767 0.350 RESID 121 (V): CA 62.142 62.142 63.880 -1.738 RESID 121 (V): CB 32.673 32.673 30.081 2.592 RESID 121 (V): H 8.109 8.109 8.748 -0.639 RESID 122 (V): N 124.655 124.655 121.476 3.179 RESID 122 (V): HA 4.081 4.081 3.942 0.139 RESID 122 (V): CA 62.430 62.430 64.023 -1.593 RESID 122 (V): CB 32.675 32.675 31.008 1.667 RESID 122 (V): H 8.262 8.262 7.402 0.860 RESID 123 (G): N 113.165 113.165 108.392 4.773 RESID 123 (G): CA 45.264 45.264 44.795 0.469 RESID 123 (G): H 8.528 8.528 8.374 0.154 RESID 124 (G): N 108.440 108.440 109.273 -0.833 RESID 124 (G): CA 45.264 45.264 45.353 -0.089 RESID 124 (G): H 8.245 8.245 7.781 0.464 RESID 125 (L): N 121.679 121.679 120.183 1.496 RESID 125 (L): HA 4.340 4.340 4.570 -0.230 RESID 125 (L): CA 54.808 54.808 55.661 -0.853 RESID 125 (L): CB 42.417 42.417 42.506 -0.089 RESID 125 (L): H 8.233 8.233 7.758 0.475 RESID 126 (G): N 109.818 109.818 108.189 1.629 RESID 126 (G): CA 46.266 46.266 46.421 -0.155 RESID 126 (G): H 8.511 8.511 8.775 -0.264 RESID 127 (G): N 109.485 109.485 108.358 1.127 RESID 127 (G): CA 45.029 45.029 44.791 0.238 RESID 127 (G): H 8.374 8.374 7.871 0.503 RESID 128 (Y): N 117.683 117.683 120.073 -2.390 RESID 128 (Y): HA 4.501 4.501 4.606 -0.105 RESID 128 (Y): CA 58.050 58.050 57.772 0.278 RESID 128 (Y): CB 40.362 40.362 39.323 1.039 RESID 128 (Y): H 7.746 7.746 7.885 -0.139 RESID 129 (M): N 120.902 120.902 117.048 3.854 RESID 129 (M): HA 4.534 4.534 4.755 -0.221 RESID 129 (M): CA 53.516 53.516 53.585 -0.069 RESID 129 (M): CB 34.851 34.851 36.576 -1.725 RESID 129 (M): H 9.005 9.005 8.805 0.200 RESID 130 (L): N 121.514 121.514 114.676 6.838 RESID 130 (L): HA 4.464 4.464 5.044 -0.580 RESID 130 (L): CA 53.359 53.359 52.697 0.662 RESID 130 (L): CB 43.482 43.482 43.987 -0.505 RESID 130 (L): H 8.034 8.034 8.228 -0.194 RESID 131 (G): N 114.895 114.895 107.486 7.409 RESID 131 (G): CA 44.698 44.698 44.729 -0.031 RESID 131 (G): H 9.375 9.375 8.505 0.870 RESID 132 (S): N 113.692 113.692 117.887 -4.195 RESID 132 (S): HA 4.429 4.429 4.302 0.127 RESID 132 (S): CA 58.191 58.191 59.786 -1.595 RESID 132 (S): CB 63.938 63.938 63.419 0.519 RESID 132 (S): H 8.345 8.345 8.389 -0.044 RESID 133 (A): N 125.505 125.505 123.848 1.657 RESID 133 (A): HA 4.437 4.437 4.610 -0.173 RESID 133 (A): CA 52.936 52.936 52.006 0.930 RESID 133 (A): CB 18.412 18.412 20.177 -1.765 RESID 133 (A): H 8.735 8.735 7.903 0.832 RESID 134 (M): N 120.707 120.707 123.013 -2.306 RESID 134 (M): HA 4.756 4.756 5.003 -0.247 RESID 134 (M): CA 54.242 54.242 54.218 0.024 RESID 134 (M): CB 36.727 36.727 35.341 1.386 RESID 134 (M): H 8.686 8.686 8.653 0.033 RESID 135 (S): N 116.235 116.235 116.804 -0.569 RESID 135 (S): HA 4.375 4.375 4.388 -0.013 RESID 135 (S): CA 58.410 58.410 58.675 -0.265 RESID 135 (S): CB 63.016 63.016 63.693 -0.677 RESID 135 (S): H 8.397 8.397 8.341 0.056 RESID 136 (R): N 126.632 126.632 124.437 2.195 RESID 136 (R): HA 4.406 4.406 4.623 -0.217 RESID 136 (R): CA 54.783 54.783 54.658 0.125 RESID 136 (R): CB 29.040 29.040 29.810 -0.770 RESID 136 (R): H 8.668 8.668 8.667 0.001 RESID 137 (P): HA 4.422 4.422 4.590 -0.168 RESID 137 (P): CA 62.327 62.327 62.617 -0.290 RESID 137 (P): CB 32.269 32.269 32.672 -0.403 RESID 138 (I): N 122.521 122.521 120.195 2.326 RESID 138 (I): HA 4.148 4.148 4.072 0.076 RESID 138 (I): CA 60.916 60.916 60.629 0.287 RESID 138 (I): CB 36.234 36.234 39.021 -2.787 RESID 138 (I): H 8.603 8.603 8.082 0.521 RESID 139 (I): N 126.683 126.683 125.880 0.803 RESID 139 (I): HA 3.927 3.927 3.772 0.155 RESID 139 (I): CA 58.700 58.700 58.620 0.081 RESID 139 (I): CB 39.345 39.345 40.981 -1.636 RESID 139 (I): H 6.514 6.514 7.980 -1.466 RESID 140 (H): N 121.997 121.997 121.337 0.660 RESID 140 (H): HA 4.918 4.918 4.399 0.519 RESID 140 (H): CA 54.065 54.065 55.223 -1.158 RESID 140 (H): CB 29.466 29.466 27.930 1.536 RESID 140 (H): H 8.203 8.203 7.452 0.751 RESID 141 (F): N 124.334 124.334 122.926 1.408 RESID 141 (F): HA 4.348 4.348 4.524 -0.176 RESID 141 (F): CA 59.251 59.251 58.318 0.933 RESID 141 (F): CB 41.448 41.448 39.712 1.736 RESID 141 (F): H 10.160 10.160 8.073 2.087 RESID 142 (G): N 108.368 108.368 104.932 3.436 RESID 142 (G): CA 45.516 45.516 45.227 0.289 RESID 142 (G): H 8.984 8.984 8.301 0.683 RESID 143 (S): N 111.819 111.819 114.064 -2.245 RESID 143 (S): HA 4.810 4.810 4.561 0.249 RESID 143 (S): CA 56.498 56.498 57.233 -0.735 RESID 143 (S): CB 65.964 65.964 65.083 0.881 RESID 143 (S): H 7.334 7.334 7.669 -0.335 RESID 144 (D): N 124.249 124.249 123.264 0.985 RESID 144 (D): HA 4.500 4.500 4.588 -0.088 RESID 144 (D): CA 57.493 57.493 57.354 0.139 RESID 144 (D): CB 40.664 40.664 40.984 -0.320 RESID 144 (D): H 9.014 9.014 8.588 0.426 RESID 145 (Y): N 118.991 118.991 115.382 3.609 RESID 145 (Y): HA 4.196 4.196 4.449 -0.253 RESID 145 (Y): CA 61.351 61.351 59.572 1.779 RESID 145 (Y): CB 38.075 38.075 37.338 0.737 RESID 145 (Y): H 8.551 8.551 7.750 0.801 RESID 146 (E): N 119.217 119.217 120.022 -0.805 RESID 146 (E): HA 3.563 3.563 4.535 -0.972 RESID 146 (E): CA 59.921 59.921 59.097 0.824 RESID 146 (E): CB 30.297 30.297 29.823 0.474 RESID 146 (E): H 7.741 7.741 7.785 -0.044 RESID 147 (D): N 119.565 119.565 118.802 0.763 RESID 147 (D): HA 4.498 4.498 4.747 -0.249 RESID 147 (D): CA 58.185 58.185 56.690 1.496 RESID 147 (D): CB 40.598 40.598 40.616 -0.018 RESID 147 (D): H 8.139 8.139 8.216 -0.077 RESID 148 (R): N 120.296 120.296 118.959 1.337 RESID 148 (R): HA 4.004 4.004 4.131 -0.127 RESID 148 (R): CA 59.393 59.393 58.850 0.543 RESID 148 (R): CB 29.910 29.910 29.869 0.041 RESID 148 (R): H 8.181 8.181 8.209 -0.028 RESID 149 (Y): N 121.152 121.152 122.205 -1.053 RESID 149 (Y): HA 3.819 3.819 4.370 -0.551 RESID 149 (Y): CA 62.195 62.195 58.837 3.358 RESID 149 (Y): CB 37.808 37.808 38.273 -0.466 RESID 149 (Y): H 8.333 8.333 7.672 0.661 RESID 150 (Y): N 120.365 120.365 121.360 -0.995 RESID 150 (Y): HA 4.122 4.122 3.458 0.664 RESID 150 (Y): CA 62.969 62.969 60.773 2.196 RESID 150 (Y): CB 38.207 38.207 37.927 0.280 RESID 150 (Y): H 8.942 8.942 7.995 0.947 RESID 151 (R): N 117.982 117.982 116.585 1.397 RESID 151 (R): HA 3.938 3.938 3.397 0.541 RESID 151 (R): CA 59.940 59.940 58.222 1.718 RESID 151 (R): CB 29.731 29.731 29.677 0.054 RESID 151 (R): H 7.938 7.938 7.396 0.542 RESID 152 (E): N 116.389 116.389 118.208 -1.819 RESID 152 (E): HA 4.059 4.059 4.118 -0.059 RESID 152 (E): CA 57.990 57.990 58.789 -0.799 RESID 152 (E): CB 29.915 29.915 29.904 0.011 RESID 152 (E): H 8.068 8.068 7.754 0.314 RESID 153 (N): N 114.690 114.690 117.016 -2.326 RESID 153 (N): HA 4.406 4.406 4.350 0.056 RESID 153 (N): CA 54.814 54.814 54.366 0.448 RESID 153 (N): CB 41.178 41.178 37.955 3.223 RESID 153 (N): H 7.525 7.525 7.419 0.106 RESID 154 (M): N 119.058 119.058 121.064 -2.006 RESID 154 (M): HA 3.417 3.417 3.415 0.002 RESID 154 (M): CA 59.193 59.193 58.278 0.915 RESID 154 (M): CB 30.258 30.258 31.594 -1.336 RESID 154 (M): H 7.993 7.993 7.360 0.633 RESID 155 (H): N 116.083 116.083 116.544 -0.461 RESID 155 (H): HA 4.208 4.208 4.311 -0.103 RESID 155 (H): CA 57.382 57.382 59.162 -1.780 RESID 155 (H): CB 28.955 28.955 29.383 -0.428 RESID 155 (H): H 7.988 7.988 7.261 0.727 RESID 156 (R): N 118.993 118.993 117.006 1.987 RESID 156 (R): HA 4.133 4.133 4.418 -0.285 RESID 156 (R): CA 56.135 56.135 56.480 -0.345 RESID 156 (R): CB 30.521 30.521 30.586 -0.065 RESID 156 (R): H 7.488 7.488 7.662 -0.174 RESID 157 (Y): N 121.321 121.321 120.191 1.130 RESID 157 (Y): HA 4.991 4.991 4.812 0.179 RESID 157 (Y): CA 52.644 52.644 53.935 -1.291 RESID 157 (Y): CB 34.873 34.873 37.742 -2.869 RESID 157 (Y): H 7.433 7.433 7.544 -0.111 RESID 158 (P): HA 4.338 4.338 4.494 -0.156 RESID 158 (P): CA 63.651 63.651 62.781 0.870 RESID 158 (P): CB 32.005 32.005 33.191 -1.187 RESID 159 (N): N 116.696 116.696 117.125 -0.429 RESID 159 (N): HA 4.690 4.690 4.650 0.040 RESID 159 (N): CA 51.997 51.997 53.687 -1.690 RESID 159 (N): CB 38.375 38.375 39.517 -1.143 RESID 159 (N): H 8.673 8.673 8.692 -0.019 RESID 160 (Q): N 114.313 114.313 116.981 -2.668 RESID 160 (Q): HA 4.523 4.523 4.696 -0.173 RESID 160 (Q): CA 54.286 54.286 54.262 0.024 RESID 160 (Q): CB 32.975 32.975 32.569 0.405 RESID 160 (Q): H 7.319 7.319 7.674 -0.355 RESID 161 (V): N 112.569 112.569 114.340 -1.771 RESID 161 (V): HA 4.927 4.927 4.534 0.393 RESID 161 (V): CA 58.651 58.651 59.947 -1.296 RESID 161 (V): CB 33.812 33.812 34.114 -0.302 RESID 161 (V): H 8.477 8.477 8.240 0.237 RESID 162 (Y): N 121.525 121.525 124.039 -2.514 RESID 162 (Y): HA 5.507 5.507 5.333 0.174 RESID 162 (Y): CA 57.133 57.133 55.714 1.419 RESID 162 (Y): CB 41.970 41.970 41.552 0.418 RESID 162 (Y): H 8.490 8.490 8.667 -0.177 RESID 163 (Y): N 111.081 111.081 120.057 -8.976 RESID 163 (Y): HA 4.758 4.758 5.194 -0.436 RESID 163 (Y): CA 55.367 55.367 56.651 -1.284 RESID 163 (Y): CB 40.401 40.401 40.248 0.152 RESID 163 (Y): H 8.593 8.593 8.702 -0.109 RESID 165 (P): HA 4.490 4.490 4.592 -0.102 RESID 165 (P): CA 62.967 62.967 63.124 -0.157 RESID 165 (P): CB 32.372 32.372 32.711 -0.339 RESID 166 (M): N 121.408 121.408 116.340 5.068 RESID 166 (M): HA 4.438 4.438 4.171 0.267 RESID 166 (M): CA 57.081 57.081 55.330 1.751 RESID 166 (M): CB 32.165 32.165 31.228 0.937 RESID 166 (M): H 9.013 9.013 8.647 0.366 RESID 167 (D): N 119.933 119.933 119.553 0.380 RESID 167 (D): HA 4.754 4.754 4.593 0.161 RESID 167 (D): CA 52.485 52.485 52.483 0.002 RESID 167 (D): CB 38.802 38.802 40.623 -1.821 RESID 167 (D): H 8.176 8.176 8.104 0.072 RESID 168 (E): N 116.934 116.934 118.873 -1.939 RESID 168 (E): HA 4.308 4.308 3.874 0.434 RESID 168 (E): CA 58.638 58.638 57.766 0.872 RESID 168 (E): CB 29.185 29.185 27.709 1.476 RESID 168 (E): H 8.332 8.332 8.598 -0.266 RESID 170 (S): N 116.603 116.603 116.205 0.398 RESID 170 (S): HA 4.374 4.374 4.176 0.198 RESID 170 (S): CA 58.475 58.475 58.152 0.323 RESID 170 (S): CB 63.677 63.677 63.746 -0.069 RESID 170 (S): H 8.560 8.560 8.441 0.119 RESID 172 (Q): N 120.404 120.404 118.672 1.732 RESID 172 (Q): HA 4.750 4.750 4.606 0.144 RESID 172 (Q): CA 59.899 59.899 54.856 5.043 RESID 172 (Q): CB 29.023 29.023 30.302 -1.279 RESID 172 (Q): H 8.635 8.635 8.264 0.371 RESID 173 (N): N 116.470 116.470 119.808 -3.338 RESID 173 (N): HA 4.237 4.237 4.236 0.001 RESID 173 (N): CA 56.470 56.470 55.535 0.935 RESID 173 (N): CB 37.812 37.812 38.011 -0.199 RESID 173 (N): H 8.352 8.352 8.833 -0.481 RESID 174 (N): N 118.500 118.500 118.956 -0.456 RESID 174 (N): HA 4.534 4.534 4.459 0.075 RESID 174 (N): CA 55.905 55.905 55.046 0.859 RESID 174 (N): CB 37.760 37.760 37.992 -0.232 RESID 174 (N): H 8.602 8.602 8.550 0.052 RESID 175 (F): CB 39.641 39.641 38.487 1.154 RESID 176 (V): N 120.134 120.134 120.569 -0.435 RESID 176 (V): HA 3.564 3.564 2.772 0.792 RESID 176 (V): CA 67.737 67.737 65.785 1.952 RESID 176 (V): CB 31.951 31.951 30.252 1.699 RESID 176 (V): H 9.002 9.002 7.463 1.539 RESID 177 (H): N 117.217 117.217 118.430 -1.213 RESID 177 (H): HA 4.304 4.304 4.113 0.191 RESID 177 (H): CA 59.781 59.781 59.501 0.280 RESID 177 (H): CB 28.264 28.264 29.885 -1.621 RESID 177 (H): H 8.330 8.330 7.921 0.409 RESID 178 (D): N 118.497 118.497 119.627 -1.130 RESID 178 (D): HA 4.500 4.500 4.533 -0.033 RESID 178 (D): CA 57.423 57.423 56.741 0.682 RESID 178 (D): CB 41.792 41.792 41.077 0.715 RESID 178 (D): H 7.696 7.696 7.791 -0.095 RESID 179 (C): N 119.012 119.012 120.335 -1.323 RESID 179 (C): HA 4.753 4.753 4.312 0.441 RESID 179 (C): CA 58.466 58.466 62.136 -3.670 RESID 179 (C): CB 40.758 40.758 25.652 15.106 RESID 179 (C): H 8.037 8.037 7.915 0.122 RESID 180 (V): N 125.063 125.063 120.588 4.475 RESID 180 (V): HA 3.667 3.667 3.682 -0.015 RESID 180 (V): CA 66.293 66.293 66.328 -0.035 RESID 180 (V): CB 32.028 32.028 31.328 0.701 RESID 180 (V): H 9.212 9.212 8.464 0.748 RESID 181 (N): N 116.153 116.153 119.305 -3.152 RESID 181 (N): HA 4.311 4.311 4.432 -0.121 RESID 181 (N): CA 56.622 56.622 56.280 0.342 RESID 181 (N): CB 38.749 38.749 38.311 0.438 RESID 181 (N): H 7.626 7.626 7.560 0.066 RESID 182 (I): N 118.637 118.637 119.798 -1.161 RESID 182 (I): HA 3.787 3.787 3.729 0.058 RESID 182 (I): CA 62.078 62.078 63.978 -1.900 RESID 182 (I): CB 36.535 36.535 36.266 0.269 RESID 182 (I): H 8.610 8.610 8.653 -0.043 RESID 183 (T): N 118.229 118.229 117.780 0.449 RESID 183 (T): HA 4.097 4.097 4.055 0.042 RESID 183 (T): CA 68.834 68.834 67.486 1.348 RESID 183 (T): CB 68.258 68.258 68.564 -0.306 RESID 183 (T): H 8.140 8.140 8.176 -0.036 RESID 184 (I): N 120.906 120.906 121.382 -0.476 RESID 184 (I): HA 3.666 3.666 3.914 -0.248 RESID 184 (I): CA 66.259 66.259 62.988 3.271 RESID 184 (I): CB 36.824 36.824 37.814 -0.990 RESID 184 (I): H 8.450 8.450 7.713 0.737 RESID 185 (K): N 123.208 123.208 121.607 1.601 RESID 185 (K): HA 4.067 4.067 3.837 0.230 RESID 185 (K): CA 59.987 59.987 60.249 -0.262 RESID 185 (K): CB 32.119 32.119 32.128 -0.009 RESID 185 (K): H 8.067 8.067 8.281 -0.214 RESID 186 (Q): N 116.879 116.879 118.398 -1.519 RESID 186 (Q): HA 4.059 4.059 3.988 0.071 RESID 186 (Q): CA 58.010 58.010 59.086 -1.075 RESID 186 (Q): CB 27.982 27.982 28.251 -0.269 RESID 186 (Q): H 8.493 8.493 8.521 -0.028 RESID 187 (H): N 119.676 119.676 121.666 -1.990 RESID 187 (H): HA 4.579 4.579 4.428 0.151 RESID 187 (H): CA 59.465 59.465 59.501 -0.036 RESID 187 (H): CB 31.628 31.628 29.866 1.762 RESID 187 (H): H 8.435 8.435 7.736 0.699 RESID 188 (T): N 114.500 114.500 115.682 -1.182 RESID 188 (T): HA 4.090 4.090 3.786 0.304 RESID 188 (T): CA 66.210 66.210 65.841 0.369 RESID 188 (T): CB 68.800 68.800 68.536 0.264 RESID 188 (T): H 8.440 8.440 8.340 0.100 RESID 189 (V): N 122.934 122.934 121.248 1.686 RESID 189 (V): HA 3.838 3.838 3.769 0.069 RESID 189 (V): CA 65.832 65.832 65.506 0.326 RESID 189 (V): CB 31.897 31.897 32.030 -0.133 RESID 189 (V): H 8.057 8.057 8.062 -0.005 RESID 190 (T): N 115.101 115.101 113.035 2.066 RESID 190 (T): HA 4.140 4.140 4.104 0.036 RESID 190 (T): CA 64.907 64.907 66.587 -1.680 RESID 190 (T): CB 69.041 69.041 67.993 1.048 RESID 190 (T): H 8.131 8.131 7.801 0.330 RESID 191 (T): N 114.546 114.546 119.286 -4.740 RESID 191 (T): HA 4.092 4.092 3.879 0.213 RESID 191 (T): CA 64.801 64.801 67.894 -3.093 RESID 191 (T): CB 69.145 69.145 68.166 0.979 RESID 191 (T): H 8.011 8.011 8.105 -0.094 RESID 192 (T): N 117.876 117.876 114.224 3.652 RESID 192 (T): HA 4.373 4.373 4.619 -0.246 RESID 192 (T): CA 64.935 64.935 65.329 -0.394 RESID 192 (T): CB 69.043 69.043 68.214 0.829 RESID 192 (T): H 8.224 8.224 7.599 0.625 RESID 193 (T): N 116.232 116.232 117.901 -1.669 RESID 193 (T): HA 4.204 4.204 4.103 0.101 RESID 193 (T): CA 64.311 64.311 65.419 -1.108 RESID 193 (T): CB 68.981 68.981 68.738 0.243 RESID 193 (T): H 7.805 7.805 7.633 0.172 RESID 194 (K): N 119.843 119.843 118.812 1.031 RESID 194 (K): HA 4.384 4.384 4.363 0.021 RESID 194 (K): CA 56.220 56.220 55.435 0.784 RESID 194 (K): CB 32.527 32.527 32.322 0.205 RESID 194 (K): H 7.504 7.504 7.762 -0.258 RESID 195 (G): N 107.946 107.946 107.679 0.267 RESID 195 (G): CA 45.431 45.431 45.223 0.208 RESID 195 (G): H 7.924 7.924 7.615 0.309 RESID 196 (E): N 120.063 120.063 120.093 -0.030 RESID 196 (E): HA 4.255 4.255 4.643 -0.388 RESID 196 (E): CA 55.597 55.597 54.825 0.772 RESID 196 (E): CB 31.073 31.073 32.587 -1.514 RESID 196 (E): H 7.465 7.465 8.247 -0.782 RESID 197 (N): N 119.350 119.350 119.636 -0.286 RESID 197 (N): HA 4.657 4.657 5.080 -0.423 RESID 197 (N): CA 52.673 52.673 52.948 -0.275 RESID 197 (N): CB 40.827 40.827 40.258 0.569 RESID 197 (N): H 8.458 8.458 8.550 -0.092 RESID 198 (F): N 121.688 121.688 121.258 0.430 RESID 198 (F): HA 5.317 5.317 4.873 0.444 RESID 198 (F): CA 56.571 56.571 56.378 0.193 RESID 198 (F): CB 40.093 40.093 42.774 -2.681 RESID 198 (F): H 8.709 8.709 8.847 -0.138 RESID 199 (T): N 115.904 115.904 115.292 0.612 RESID 199 (T): HA 4.624 4.624 4.626 -0.002 RESID 199 (T): CA 60.343 60.343 61.351 -1.008 RESID 199 (T): CB 72.033 72.033 70.598 1.435 RESID 199 (T): H 9.547 9.547 8.986 0.561 RESID 200 (E): N 119.988 119.988 121.294 -1.306 RESID 200 (E): HA 4.067 4.067 4.037 0.030 RESID 200 (E): CA 60.027 60.027 59.734 0.293 RESID 200 (E): CB 28.976 28.976 28.815 0.161 RESID 200 (E): H 9.132 9.132 8.967 0.165 RESID 201 (T): N 116.221 116.221 116.120 0.101 RESID 201 (T): HA 3.796 3.796 4.081 -0.285 RESID 201 (T): CA 66.781 66.781 66.381 0.400 RESID 201 (T): CB 68.581 68.581 68.504 0.076 RESID 201 (T): H 7.934 7.934 8.097 -0.163 RESID 202 (D): N 120.001 120.001 123.027 -3.026 RESID 202 (D): HA 4.598 4.598 4.586 0.012 RESID 202 (D): CA 57.984 57.984 58.104 -0.120 RESID 202 (D): CB 41.756 41.756 41.074 0.682 RESID 202 (D): H 7.503 7.503 8.154 -0.651 RESID 203 (V): N 119.529 119.529 119.211 0.318 RESID 203 (V): HA 3.279 3.279 3.564 -0.285 RESID 203 (V): CA 67.817 67.817 66.026 1.791 RESID 203 (V): CB 31.528 31.528 31.141 0.387 RESID 203 (V): H 8.209 8.209 7.736 0.473 RESID 204 (K): N 119.051 119.051 120.207 -1.156 RESID 204 (K): HA 4.082 4.082 4.288 -0.206 RESID 204 (K): CA 59.268 59.268 59.353 -0.085 RESID 204 (K): CB 31.979 31.979 32.603 -0.624 RESID 204 (K): H 7.714 7.714 8.000 -0.285 RESID 205 (M): N 118.581 118.581 117.179 1.402 RESID 205 (M): HA 4.167 4.167 4.494 -0.327 RESID 205 (M): CA 59.984 59.984 58.731 1.253 RESID 205 (M): CB 32.933 32.933 32.956 -0.023 RESID 205 (M): H 8.182 8.182 8.234 -0.052 RESID 206 (M): N 118.259 118.259 118.277 -0.018 RESID 206 (M): HA 3.561 3.561 4.098 -0.537 RESID 206 (M): CA 59.967 59.967 58.466 1.501 RESID 206 (M): CB 33.824 33.824 31.616 2.208 RESID 206 (M): H 8.691 8.691 8.082 0.609 RESID 207 (E): N 118.878 118.878 120.102 -1.224 RESID 207 (E): HA 3.658 3.658 3.904 -0.246 RESID 207 (E): CA 60.702 60.702 59.389 1.313 RESID 207 (E): CB 29.000 29.000 29.301 -0.301 RESID 207 (E): H 8.544 8.544 8.012 0.532 RESID 208 (R): N 116.694 116.694 117.623 -0.929 RESID 208 (R): HA 4.228 4.228 4.084 0.144 RESID 208 (R): CA 58.554 58.554 58.612 -0.058 RESID 208 (R): CB 30.136 30.136 29.772 0.364 RESID 208 (R): H 7.289 7.289 7.750 -0.461 RESID 209 (V): N 119.035 119.035 116.588 2.447 RESID 209 (V): HA 3.837 3.837 4.042 -0.205 RESID 209 (V): CA 65.766 65.766 65.387 0.379 RESID 209 (V): CB 32.213 32.213 31.517 0.696 RESID 209 (V): H 8.279 8.279 7.383 0.896 RESID 210 (V): N 121.668 121.668 116.205 5.463 RESID 210 (V): HA 3.597 3.597 3.777 -0.180 RESID 210 (V): CA 66.639 66.639 65.767 0.872 RESID 210 (V): CB 31.097 31.097 30.824 0.273 RESID 210 (V): H 9.183 9.183 7.476 1.707 RESID 211 (E): N 120.770 120.770 120.501 0.269 RESID 211 (E): HA 3.603 3.603 3.839 -0.236 RESID 211 (E): CA 61.132 61.132 60.050 1.082 RESID 211 (E): CB 29.153 29.153 28.980 0.173 RESID 211 (E): H 8.041 8.041 7.721 0.320 RESID 212 (Q): N 114.580 114.580 117.365 -2.785 RESID 212 (Q): HA 3.662 3.662 4.134 -0.472 RESID 212 (Q): CA 58.509 58.509 57.836 0.673 RESID 212 (Q): CB 27.824 27.824 27.989 -0.165 RESID 212 (Q): H 7.096 7.096 7.961 -0.865 RESID 213 (M): N 119.748 119.748 120.966 -1.218 RESID 213 (M): HA 4.167 4.167 4.266 -0.099 RESID 213 (M): CA 59.928 59.928 58.963 0.965 RESID 213 (M): CB 34.529 34.529 32.701 1.828 RESID 213 (M): H 8.145 8.145 7.824 0.321 RESID 214 (C): N 119.538 119.538 119.358 0.180 RESID 214 (C): HA 4.427 4.427 4.241 0.186 RESID 214 (C): CA 59.838 59.838 62.142 -2.304 RESID 214 (C): CB 41.798 41.798 25.592 16.206 RESID 214 (C): H 9.275 9.275 8.079 1.196 RESID 215 (I): N 123.982 123.982 120.800 3.182 RESID 215 (I): HA 3.579 3.579 3.847 -0.268 RESID 215 (I): CA 66.649 66.649 65.534 1.115 RESID 215 (I): CB 38.152 38.152 37.922 0.230 RESID 215 (I): H 8.434 8.434 7.661 0.773 RESID 216 (T): N 118.728 118.728 116.522 2.206 RESID 216 (T): HA 3.835 3.835 3.973 -0.138 RESID 216 (T): CA 67.425 67.425 67.103 0.322 RESID 216 (T): CB 68.035 68.035 68.333 -0.298 RESID 216 (T): H 8.097 8.097 7.936 0.161 RESID 217 (Q): N 122.368 122.368 120.922 1.446 RESID 217 (Q): HA 3.662 3.662 4.206 -0.544 RESID 217 (Q): CA 58.462 58.462 58.341 0.121 RESID 217 (Q): CB 28.075 28.075 28.525 -0.450 RESID 217 (Q): H 8.637 8.637 7.688 0.949 RESID 218 (Y): N 121.512 121.512 122.909 -1.397 RESID 218 (Y): HA 2.929 2.929 3.969 -1.040 RESID 218 (Y): CA 61.904 61.904 61.791 0.113 RESID 218 (Y): CB 37.075 37.075 38.427 -1.352 RESID 218 (Y): H 8.705 8.705 9.015 -0.310 RESID 219 (K): N 120.801 120.801 117.498 3.303 RESID 219 (K): HA 3.667 3.667 3.809 -0.142 RESID 219 (K): CA 60.001 60.001 57.712 2.289 RESID 219 (K): CB 31.732 31.732 31.681 0.051 RESID 219 (K): H 8.232 8.232 8.415 -0.183 RESID 220 (R): HA 3.978 3.978 3.922 0.056 RESID 220 (R): CA 59.013 59.013 59.551 -0.538 RESID 220 (R): CB 30.028 30.028 30.233 -0.205 RESID 221 (E): N 119.690 119.690 117.965 1.725 RESID 221 (E): HA 4.035 4.035 4.084 -0.049 RESID 221 (E): CA 58.006 58.006 58.238 -0.232 RESID 221 (E): CB 29.270 29.270 28.873 0.397 RESID 221 (E): H 8.521 8.521 8.474 0.047 RESID 222 (S): N 115.963 115.963 114.686 1.277 RESID 222 (S): HA 3.884 3.884 3.862 0.022 RESID 222 (S): CA 61.500 61.500 61.457 0.043 RESID 222 (S): CB 62.207 62.207 61.916 0.291 RESID 222 (S): H 8.543 8.543 8.123 0.420 RESID 223 (Q): N 120.695 120.695 121.163 -0.468 RESID 223 (Q): HA 4.152 4.152 3.574 0.578 RESID 223 (Q): CA 58.646 58.646 58.169 0.477 RESID 223 (Q): CB 28.299 28.299 28.231 0.068 RESID 223 (Q): H 7.486 7.486 7.328 0.158 RESID 224 (A): N 120.905 120.905 121.223 -0.318 RESID 224 (A): HA 4.169 4.169 4.096 0.073 RESID 224 (A): CA 54.404 54.404 54.444 -0.040 RESID 224 (A): CB 18.233 18.233 18.114 0.119 RESID 224 (A): H 7.497 7.497 7.244 0.253 RESID 225 (Y): N 119.969 119.969 120.385 -0.416 RESID 225 (Y): HA 4.080 4.080 4.115 -0.035 RESID 225 (Y): CA 61.060 61.060 61.202 -0.142 RESID 225 (Y): CB 39.008 39.008 38.586 0.422 RESID 225 (Y): H 8.215 8.215 7.782 0.433 RESID 226 (Y): N 117.988 117.988 117.405 0.583 RESID 226 (Y): HA 4.319 4.319 4.067 0.252 RESID 226 (Y): CA 59.543 59.543 58.751 0.792 RESID 226 (Y): CB 37.769 37.769 36.605 1.164 RESID 226 (Y): H 8.022 8.022 8.307 -0.285 RESID 227 (Q): N 118.911 118.911 118.430 0.481 RESID 227 (Q): HA 4.189 4.189 4.067 0.122 RESID 227 (Q): CA 57.002 57.002 57.836 -0.834 RESID 227 (Q): CB 28.740 28.740 27.714 1.026 RESID 227 (Q): H 7.838 7.838 7.621 0.217 RESID 228 (R): N 119.910 119.910 118.759 1.151 RESID 228 (R): HA 4.207 4.207 4.131 0.076 RESID 228 (R): CA 57.338 57.338 57.047 0.291 RESID 228 (R): CB 30.390 30.390 30.142 0.248 RESID 228 (R): H 7.862 7.862 7.918 -0.056 RESID 229 (G): N 108.627 108.627 105.467 3.160 RESID 229 (G): CA 45.477 45.477 45.280 0.197 RESID 229 (G): H 8.092 8.092 7.844 0.248 RESID 230 (S): N 115.141 115.141 116.189 -1.048 RESID 230 (S): HA 4.330 4.330 4.912 -0.582 RESID 230 (S): CA 58.650 58.650 57.435 1.215 RESID 230 (S): CB 63.641 63.641 65.738 -2.097 RESID 230 (S): H 8.050 8.050 7.565 0.485 N HA C CA CB H RESID 92 (G): 1.360 ----- ----- 0.134 ----- -0.947 RESID 93 (G): 1.744 ----- ----- -1.559 ----- -3.075 RESID 94 (G): 1.933 ----- ----- -0.795 ----- -1.701 RESID 95 (T): 1.950 -0.761 ----- 0.615 -2.180 -0.625 RESID 96 (H): 2.232 -0.415 ----- -0.413 -2.108 -0.347 RESID 97 (S): -0.893 -0.321 ----- 0.790 -2.563 -0.059 RESID 98 (Q): 2.784 -0.834 ----- 0.863 -2.467 -0.360 RESID 99 (W): -2.793 -0.109 ----- -0.401 -0.931 -0.408 RESID 100 (N): -0.534 0.171 ----- 0.870 -1.556 0.405 RESID 101 (K): 2.018 0.338 ----- -0.190 0.182 -0.101 RESID 102 (P): ----- -0.021 ----- -0.248 -0.267 ----- RESID 103 (S): 3.311 -0.262 ----- 0.450 -1.016 0.477 RESID 104 (K): 4.886 -0.251 ----- -0.401 -0.991 -0.216 RESID 105 (P): ----- -0.190 ----- 0.356 -0.303 ----- RESID 106 (K): 3.187 -0.509 ----- 0.873 -2.299 -0.046 RESID 107 (T): -0.307 -0.270 ----- -0.041 -0.179 -0.780 RESID 108 (N): -0.009 -0.725 ----- 0.890 -2.554 -0.380 RESID 109 (M): 4.725 -0.625 ----- 0.831 -3.196 -0.204 RESID 110 (K): 1.879 -0.630 ----- 0.749 -2.679 -0.684 RESID 111 (H): -2.514 -0.255 ----- -0.024 -1.884 -0.463 RESID 112 (M): -0.323 -0.714 ----- 0.716 -3.180 -0.368 RESID 113 (A): 2.889 -0.943 ----- 0.766 -1.659 -1.469 RESID 114 (G): 0.958 ----- ----- -0.299 ----- -1.917 RESID 115 (A): -0.251 -0.526 ----- -0.482 -1.184 -0.059 RESID 116 (A): -0.440 -0.465 ----- -0.034 -1.322 -0.190 RESID 117 (A): 0.676 -0.773 ----- 0.172 -1.378 -0.314 RESID 118 (A): 0.078 -0.386 ----- 0.404 -1.288 -0.398 RESID 119 (G): -4.226 ----- ----- -0.555 ----- -0.258 RESID 120 (A): -1.488 -0.189 ----- 0.151 -0.031 0.234 RESID 121 (V): 7.398 0.350 ----- -1.738 2.592 -0.639 RESID 122 (V): 3.179 0.139 ----- -1.593 1.667 0.860 RESID 123 (G): 4.773 ----- ----- 0.469 ----- 0.154 RESID 124 (G): -0.833 ----- ----- -0.089 ----- 0.464 RESID 125 (L): 1.496 -0.230 ----- -0.853 -0.089 0.475 RESID 126 (G): 1.629 ----- ----- -0.155 ----- -0.264 RESID 127 (G): 1.127 ----- ----- 0.238 ----- 0.503 RESID 128 (Y): -2.390 -0.105 ----- 0.278 1.039 -0.139 RESID 129 (M): 3.854 -0.221 ----- -0.069 -1.725 0.200 RESID 130 (L): 6.838 -0.580 ----- 0.662 -0.505 -0.194 RESID 131 (G): 7.409 ----- ----- -0.031 ----- 0.870 RESID 132 (S): -4.195 0.127 ----- -1.595 0.519 -0.044 RESID 133 (A): 1.657 -0.173 ----- 0.930 -1.765 0.832 RESID 134 (M): -2.306 -0.247 ----- 0.024 1.386 0.033 RESID 135 (S): -0.569 -0.013 ----- -0.265 -0.677 0.056 RESID 136 (R): 2.195 -0.217 ----- 0.125 -0.770 0.001 RESID 137 (P): ----- -0.168 ----- -0.290 -0.403 ----- RESID 138 (I): 2.326 0.076 ----- 0.287 -2.787 0.521 RESID 139 (I): 0.803 0.155 ----- 0.081 -1.636 -1.466 RESID 140 (H): 0.660 0.519 ----- -1.158 1.536 0.751 RESID 141 (F): 1.408 -0.176 ----- 0.933 1.736 2.087 RESID 142 (G): 3.436 ----- ----- 0.289 ----- 0.683 RESID 143 (S): -2.245 0.249 ----- -0.735 0.881 -0.335 RESID 144 (D): 0.985 -0.088 ----- 0.139 -0.320 0.426 RESID 145 (Y): 3.609 -0.253 ----- 1.779 0.737 0.801 RESID 146 (E): -0.805 -0.972 ----- 0.824 0.474 -0.044 RESID 147 (D): 0.763 -0.249 ----- 1.496 -0.018 -0.077 RESID 148 (R): 1.337 -0.127 ----- 0.543 0.041 -0.028 RESID 149 (Y): -1.053 -0.551 ----- 3.358 -0.466 0.661 RESID 150 (Y): -0.995 0.664 ----- 2.196 0.280 0.947 RESID 151 (R): 1.397 0.541 ----- 1.718 0.054 0.542 RESID 152 (E): -1.819 -0.059 ----- -0.799 0.011 0.314 RESID 153 (N): -2.326 0.056 ----- 0.448 3.223 0.106 RESID 154 (M): -2.006 0.002 ----- 0.915 -1.336 0.633 RESID 155 (H): -0.461 -0.103 ----- -1.780 -0.428 0.727 RESID 156 (R): 1.987 -0.285 ----- -0.345 -0.065 -0.174 RESID 157 (Y): 1.130 0.179 ----- -1.291 -2.869 -0.111 RESID 158 (P): ----- -0.156 ----- 0.870 -1.187 ----- RESID 159 (N): -0.429 0.040 ----- -1.690 -1.143 -0.019 RESID 160 (Q): -2.668 -0.173 ----- 0.024 0.405 -0.355 RESID 161 (V): -1.771 0.393 ----- -1.296 -0.302 0.237 RESID 162 (Y): -2.514 0.174 ----- 1.419 0.418 -0.177 RESID 163 (Y): -8.976 -0.436 ----- -1.284 0.152 -0.109 RESID 165 (P): ----- -0.102 ----- -0.157 -0.339 ----- RESID 166 (M): 5.068 0.267 ----- 1.751 0.937 0.366 RESID 167 (D): 0.380 0.161 ----- 0.002 -1.821 0.072 RESID 168 (E): -1.939 0.434 ----- 0.872 1.476 -0.266 RESID 170 (S): 0.398 0.198 ----- 0.323 -0.069 0.119 RESID 172 (Q): 1.732 0.144 ----- 5.043 -1.279 0.371 RESID 173 (N): -3.338 0.001 ----- 0.935 -0.199 -0.481 RESID 174 (N): -0.456 0.075 ----- 0.859 -0.232 0.052 RESID 175 (F): ----- ----- ----- ----- 1.154 ----- RESID 176 (V): -0.435 0.792 ----- 1.952 1.699 1.539 RESID 177 (H): -1.213 0.191 ----- 0.280 -1.621 0.409 RESID 178 (D): -1.130 -0.033 ----- 0.682 0.715 -0.095 RESID 179 (C): -1.323 0.441 ----- -3.670 15.106 0.122 RESID 180 (V): 4.475 -0.015 ----- -0.035 0.701 0.748 RESID 181 (N): -3.152 -0.121 ----- 0.342 0.438 0.066 RESID 182 (I): -1.161 0.058 ----- -1.900 0.269 -0.043 RESID 183 (T): 0.449 0.042 ----- 1.348 -0.306 -0.036 RESID 184 (I): -0.476 -0.248 ----- 3.271 -0.990 0.737 RESID 185 (K): 1.601 0.230 ----- -0.262 -0.009 -0.214 RESID 186 (Q): -1.519 0.071 ----- -1.075 -0.269 -0.028 RESID 187 (H): -1.990 0.151 ----- -0.036 1.762 0.699 RESID 188 (T): -1.182 0.304 ----- 0.369 0.264 0.100 RESID 189 (V): 1.686 0.069 ----- 0.326 -0.133 -0.005 RESID 190 (T): 2.066 0.036 ----- -1.680 1.048 0.330 RESID 191 (T): -4.740 0.213 ----- -3.093 0.979 -0.094 RESID 192 (T): 3.652 -0.246 ----- -0.394 0.829 0.625 RESID 193 (T): -1.669 0.101 ----- -1.108 0.243 0.172 RESID 194 (K): 1.031 0.021 ----- 0.784 0.205 -0.258 RESID 195 (G): 0.267 ----- ----- 0.208 ----- 0.309 RESID 196 (E): -0.030 -0.388 ----- 0.772 -1.514 -0.782 RESID 197 (N): -0.286 -0.423 ----- -0.275 0.569 -0.092 RESID 198 (F): 0.430 0.444 ----- 0.193 -2.681 -0.138 RESID 199 (T): 0.612 -0.002 ----- -1.008 1.435 0.561 RESID 200 (E): -1.306 0.030 ----- 0.293 0.161 0.165 RESID 201 (T): 0.101 -0.285 ----- 0.400 0.076 -0.163 RESID 202 (D): -3.026 0.012 ----- -0.120 0.682 -0.651 RESID 203 (V): 0.318 -0.285 ----- 1.791 0.387 0.473 RESID 204 (K): -1.156 -0.206 ----- -0.085 -0.624 -0.285 RESID 205 (M): 1.402 -0.327 ----- 1.253 -0.023 -0.052 RESID 206 (M): -0.018 -0.537 ----- 1.501 2.208 0.609 RESID 207 (E): -1.224 -0.246 ----- 1.313 -0.301 0.532 RESID 208 (R): -0.929 0.144 ----- -0.058 0.364 -0.461 RESID 209 (V): 2.447 -0.205 ----- 0.379 0.696 0.896 RESID 210 (V): 5.463 -0.180 ----- 0.872 0.273 1.707 RESID 211 (E): 0.269 -0.236 ----- 1.082 0.173 0.320 RESID 212 (Q): -2.785 -0.472 ----- 0.673 -0.165 -0.865 RESID 213 (M): -1.218 -0.099 ----- 0.965 1.828 0.321 RESID 214 (C): 0.180 0.186 ----- -2.304 16.206 1.196 RESID 215 (I): 3.182 -0.268 ----- 1.115 0.230 0.773 RESID 216 (T): 2.206 -0.138 ----- 0.322 -0.298 0.161 RESID 217 (Q): 1.446 -0.544 ----- 0.121 -0.450 0.949 RESID 218 (Y): -1.397 -1.040 ----- 0.113 -1.352 -0.310 RESID 219 (K): 3.303 -0.142 ----- 2.289 0.051 -0.183 RESID 220 (R): ----- 0.056 ----- -0.538 -0.205 ----- RESID 221 (E): 1.725 -0.049 ----- -0.232 0.397 0.047 RESID 222 (S): 1.277 0.022 ----- 0.043 0.291 0.420 RESID 223 (Q): -0.468 0.578 ----- 0.477 0.068 0.158 RESID 224 (A): -0.318 0.073 ----- -0.040 0.119 0.253 RESID 225 (Y): -0.416 -0.035 ----- -0.142 0.422 0.433 RESID 226 (Y): 0.583 0.252 ----- 0.792 1.164 -0.285 RESID 227 (Q): 0.481 0.122 ----- -0.834 1.026 0.217 RESID 228 (R): 1.151 0.076 ----- 0.291 0.248 -0.056 RESID 229 (G): 3.160 ----- ----- 0.197 ----- 0.248 RESID 230 (S): -1.048 -0.582 ----- 1.215 -2.097 0.485 DATA CS_STAT_INFO N RMS: 2.487 ppm Count: 130 Average Difference: -0.447 +/- 2.456 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 149 Average Difference: 0.103 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.140 ppm Count: 136 Average Difference: -0.193 +/- 1.127 ppm DATA CS_STAT_INFO CB RMS: 2.362 ppm Count: 124 Average Difference: 0.004 +/- 2.372 ppm DATA CS_STAT_INFO HN RMS: 0.670 ppm Count: 130 Average Difference: -0.041 +/- 0.671 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 91 (Q): N 119.729 119.729 119.557 0.172 RESID 91 (Q): HA 4.407 4.407 4.507 -0.100 RESID 91 (Q): CA 55.969 55.969 56.308 -0.339 RESID 91 (Q): CB 29.576 29.576 29.786 -0.210 RESID 91 (Q): H 8.267 8.267 8.244 0.023 RESID 92 (G): N 110.081 110.081 107.550 2.531 RESID 92 (G): CA 45.115 45.115 44.914 0.201 RESID 92 (G): H 8.515 8.515 8.595 -0.080 RESID 93 (G): N 108.748 108.748 108.292 0.456 RESID 93 (G): CA 45.228 45.228 43.948 1.280 RESID 93 (G): H 8.331 8.331 8.424 -0.093 RESID 94 (G): N 108.857 108.857 108.024 0.833 RESID 94 (G): CA 45.172 45.172 45.638 -0.466 RESID 94 (G): H 8.362 8.362 8.663 -0.301 RESID 95 (T): N 113.538 113.538 116.290 -2.752 RESID 95 (T): HA 4.282 4.282 4.217 0.065 RESID 95 (T): CA 61.906 61.906 62.673 -0.767 RESID 95 (T): CB 69.711 69.711 69.796 -0.085 RESID 95 (T): H 8.129 8.129 7.760 0.369 RESID 96 (H): N 121.027 121.027 123.182 -2.155 RESID 96 (H): HA 4.713 4.713 4.776 -0.063 RESID 96 (H): CA 55.169 55.169 55.710 -0.541 RESID 96 (H): CB 29.575 29.575 30.224 -0.649 RESID 96 (H): H 8.497 8.497 8.534 -0.037 RESID 97 (S): N 117.031 117.031 123.014 -5.983 RESID 97 (S): HA 4.405 4.405 4.574 -0.169 RESID 97 (S): CA 58.379 58.379 58.094 0.285 RESID 97 (S): CB 63.535 63.535 63.386 0.149 RESID 97 (S): H 8.275 8.275 8.563 -0.288 RESID 98 (Q): N 122.084 122.084 124.958 -2.874 RESID 98 (Q): HA 4.279 4.279 4.512 -0.233 RESID 98 (Q): CA 55.970 55.970 55.686 0.284 RESID 98 (Q): CB 29.157 29.157 30.025 -0.868 RESID 98 (Q): H 8.462 8.462 8.143 0.319 RESID 99 (W): N 121.630 121.630 127.650 -6.020 RESID 99 (W): HA 4.676 4.676 4.867 -0.191 RESID 99 (W): CA 57.046 57.046 57.003 0.043 RESID 99 (W): CB 29.440 29.440 31.032 -1.592 RESID 99 (W): H 8.086 8.086 8.445 -0.359 RESID 100 (N): N 120.591 120.591 121.016 -0.425 RESID 100 (N): HA 4.602 4.602 4.348 0.254 RESID 100 (N): CA 52.675 52.675 51.686 0.989 RESID 100 (N): CB 38.781 38.781 40.765 -1.984 RESID 100 (N): H 8.095 8.095 7.687 0.408 RESID 101 (K): N 122.656 122.656 119.132 3.524 RESID 101 (K): HA 4.435 4.435 4.291 0.144 RESID 101 (K): CA 54.139 54.139 53.802 0.337 RESID 101 (K): CB 32.474 32.474 32.682 -0.208 RESID 101 (K): H 7.985 7.985 7.985 -0.000 RESID 102 (P): HA 4.425 4.425 4.441 -0.016 RESID 102 (P): CA 63.065 63.065 64.019 -0.954 RESID 102 (P): CB 32.056 32.056 32.250 -0.194 RESID 103 (S): N 116.881 116.881 114.667 2.214 RESID 103 (S): HA 4.430 4.430 4.558 -0.128 RESID 103 (S): CA 57.973 57.973 57.657 0.315 RESID 103 (S): CB 63.669 63.669 63.715 -0.046 RESID 103 (S): H 8.420 8.420 7.711 0.709 RESID 104 (K): N 124.163 124.163 120.203 3.960 RESID 104 (K): HA 4.620 4.620 4.138 0.482 RESID 104 (K): CA 54.160 54.160 56.552 -2.392 RESID 104 (K): CB 32.606 32.606 31.798 0.808 RESID 104 (K): H 8.321 8.321 8.313 0.008 RESID 105 (P): HA 4.412 4.412 4.724 -0.312 RESID 105 (P): CA 63.012 63.012 62.920 0.092 RESID 105 (P): CB 32.152 32.152 32.534 -0.382 RESID 106 (K): N 122.072 122.072 120.965 1.107 RESID 106 (K): HA 4.338 4.338 4.460 -0.122 RESID 106 (K): CA 56.299 56.299 56.281 0.018 RESID 106 (K): CB 32.928 32.928 32.497 0.431 RESID 106 (K): H 8.516 8.516 8.581 -0.065 RESID 107 (T): N 115.252 115.252 113.697 1.555 RESID 107 (T): HA 4.323 4.323 4.643 -0.320 RESID 107 (T): CA 61.523 61.523 60.712 0.810 RESID 107 (T): CB 69.778 69.778 70.820 -1.042 RESID 107 (T): H 8.133 8.133 8.083 0.050 RESID 108 (N): N 121.344 121.344 118.746 2.598 RESID 108 (N): HA 4.712 4.712 4.775 -0.063 RESID 108 (N): CA 53.019 53.019 53.281 -0.262 RESID 108 (N): CB 38.728 38.728 39.621 -0.893 RESID 108 (N): H 8.537 8.537 8.710 -0.173 RESID 109 (M): N 121.309 121.309 121.256 0.053 RESID 109 (M): HA 4.437 4.437 4.572 -0.135 RESID 109 (M): CA 55.446 55.446 54.518 0.928 RESID 109 (M): CB 32.809 32.809 30.382 2.427 RESID 109 (M): H 8.346 8.346 8.007 0.339 RESID 110 (K): N 122.292 122.292 121.801 0.491 RESID 110 (K): HA 4.237 4.237 4.305 -0.068 RESID 110 (K): CA 56.394 56.394 56.523 -0.129 RESID 110 (K): CB 32.923 32.923 32.966 -0.043 RESID 110 (K): H 8.300 8.300 8.610 -0.310 RESID 111 (H): N 120.193 120.193 117.458 2.735 RESID 111 (H): HA 4.642 4.642 4.855 -0.213 RESID 111 (H): CA 55.391 55.391 55.243 0.148 RESID 111 (H): CB 29.501 29.501 32.018 -2.517 RESID 111 (H): H 8.406 8.406 7.675 0.731 RESID 112 (M): N 122.529 122.529 119.046 3.483 RESID 112 (M): HA 4.464 4.464 4.838 -0.374 RESID 112 (M): CA 55.125 55.125 55.378 -0.253 RESID 112 (M): CB 32.930 32.930 32.995 -0.065 RESID 112 (M): H 8.326 8.326 8.383 -0.057 RESID 113 (A): N 125.642 125.642 124.355 1.287 RESID 113 (A): HA 4.315 4.315 4.644 -0.329 RESID 113 (A): CA 52.521 52.521 52.587 -0.066 RESID 113 (A): CB 19.181 19.181 20.287 -1.106 RESID 113 (A): H 8.370 8.370 7.993 0.377 RESID 114 (G): N 108.473 108.473 107.947 0.526 RESID 114 (G): CA 45.175 45.175 44.957 0.218 RESID 114 (G): H 8.373 8.373 8.152 0.221 RESID 115 (A): N 123.872 123.872 122.105 1.767 RESID 115 (A): HA 4.316 4.316 4.711 -0.395 RESID 115 (A): CA 52.496 52.496 52.231 0.265 RESID 115 (A): CB 19.181 19.181 19.593 -0.412 RESID 115 (A): H 8.134 8.134 7.931 0.203 RESID 116 (A): N 123.172 123.172 123.444 -0.272 RESID 116 (A): HA 4.287 4.287 4.767 -0.480 RESID 116 (A): CA 52.464 52.464 51.973 0.491 RESID 116 (A): CB 19.180 19.180 20.280 -1.100 RESID 116 (A): H 8.268 8.268 8.302 -0.034 RESID 117 (A): N 123.253 123.253 122.183 1.070 RESID 117 (A): HA 4.277 4.277 5.359 -1.082 RESID 117 (A): CA 52.383 52.383 52.092 0.291 RESID 117 (A): CB 19.156 19.156 20.731 -1.575 RESID 117 (A): H 8.169 8.169 10.420 -2.251 RESID 118 (A): N 123.225 123.225 122.116 1.109 RESID 118 (A): HA 4.282 4.282 4.568 -0.286 RESID 118 (A): CA 52.469 52.469 51.748 0.721 RESID 118 (A): CB 19.129 19.129 19.911 -0.782 RESID 118 (A): H 8.204 8.204 8.340 -0.136 RESID 119 (G): N 107.906 107.906 106.885 1.021 RESID 119 (G): CA 45.089 45.089 45.039 0.049 RESID 119 (G): H 8.271 8.271 8.432 -0.161 RESID 120 (A): N 123.540 123.540 125.103 -1.563 RESID 120 (A): HA 4.339 4.339 4.474 -0.135 RESID 120 (A): CA 52.282 52.282 52.461 -0.179 RESID 120 (A): CB 19.432 19.432 19.395 0.037 RESID 120 (A): H 8.039 8.039 7.863 0.176 RESID 121 (V): N 119.579 119.579 113.377 6.202 RESID 121 (V): HA 4.117 4.117 3.832 0.285 RESID 121 (V): CA 62.142 62.142 63.178 -1.036 RESID 121 (V): CB 32.673 32.673 29.773 2.900 RESID 121 (V): H 8.109 8.109 8.686 -0.577 RESID 122 (V): N 124.655 124.655 121.862 2.793 RESID 122 (V): HA 4.081 4.081 4.008 0.073 RESID 122 (V): CA 62.430 62.430 64.132 -1.702 RESID 122 (V): CB 32.675 32.675 31.420 1.255 RESID 122 (V): H 8.262 8.262 7.291 0.971 RESID 123 (G): N 113.165 113.165 112.040 1.125 RESID 123 (G): CA 45.264 45.264 44.875 0.389 RESID 123 (G): H 8.528 8.528 8.793 -0.265 RESID 124 (G): N 108.440 108.440 107.973 0.467 RESID 124 (G): CA 45.264 45.264 44.830 0.434 RESID 124 (G): H 8.245 8.245 8.428 -0.183 RESID 125 (L): N 121.679 121.679 122.055 -0.376 RESID 125 (L): HA 4.340 4.340 4.390 -0.050 RESID 125 (L): CA 54.808 54.808 56.028 -1.220 RESID 125 (L): CB 42.417 42.417 42.151 0.266 RESID 125 (L): H 8.233 8.233 7.892 0.341 RESID 126 (G): N 109.818 109.818 106.905 2.913 RESID 126 (G): CA 46.266 46.266 45.607 0.659 RESID 126 (G): H 8.511 8.511 8.684 -0.173 RESID 127 (G): N 109.485 109.485 108.810 0.675 RESID 127 (G): CA 45.029 45.029 45.226 -0.197 RESID 127 (G): H 8.374 8.374 7.785 0.589 RESID 128 (Y): N 117.683 117.683 123.375 -5.692 RESID 128 (Y): HA 4.501 4.501 4.917 -0.416 RESID 128 (Y): CA 58.050 58.050 56.914 1.136 RESID 128 (Y): CB 40.362 40.362 42.010 -1.648 RESID 128 (Y): H 7.746 7.746 8.301 -0.555 RESID 129 (M): N 120.902 120.902 116.565 4.337 RESID 129 (M): HA 4.534 4.534 4.673 -0.139 RESID 129 (M): CA 53.516 53.516 53.584 -0.068 RESID 129 (M): CB 34.851 34.851 36.305 -1.454 RESID 129 (M): H 9.005 9.005 8.786 0.219 RESID 130 (L): N 121.514 121.514 115.255 6.259 RESID 130 (L): HA 4.464 4.464 5.086 -0.622 RESID 130 (L): CA 53.359 53.359 52.864 0.495 RESID 130 (L): CB 43.482 43.482 44.145 -0.663 RESID 130 (L): H 8.034 8.034 8.105 -0.071 RESID 131 (G): N 114.895 114.895 107.670 7.225 RESID 131 (G): CA 44.698 44.698 44.818 -0.120 RESID 131 (G): H 9.375 9.375 8.701 0.674 RESID 132 (S): N 113.692 113.692 118.381 -4.689 RESID 132 (S): HA 4.429 4.429 4.530 -0.101 RESID 132 (S): CA 58.191 58.191 58.825 -0.634 RESID 132 (S): CB 63.938 63.938 64.128 -0.190 RESID 132 (S): H 8.345 8.345 8.328 0.017 RESID 133 (A): N 125.505 125.505 123.268 2.237 RESID 133 (A): HA 4.437 4.437 4.544 -0.107 RESID 133 (A): CA 52.936 52.936 51.807 1.129 RESID 133 (A): CB 18.412 18.412 21.405 -2.993 RESID 133 (A): H 8.735 8.735 8.191 0.544 RESID 134 (M): N 120.707 120.707 121.142 -0.435 RESID 134 (M): HA 4.756 4.756 4.921 -0.165 RESID 134 (M): CA 54.242 54.242 54.763 -0.521 RESID 134 (M): CB 36.727 36.727 35.805 0.922 RESID 134 (M): H 8.686 8.686 8.784 -0.098 RESID 135 (S): N 116.235 116.235 116.381 -0.146 RESID 135 (S): HA 4.375 4.375 4.480 -0.105 RESID 135 (S): CA 58.410 58.410 58.565 -0.155 RESID 135 (S): CB 63.016 63.016 63.721 -0.705 RESID 135 (S): H 8.397 8.397 8.478 -0.081 RESID 136 (R): N 126.632 126.632 123.202 3.430 RESID 136 (R): HA 4.406 4.406 4.750 -0.344 RESID 136 (R): CA 54.783 54.783 53.701 1.082 RESID 136 (R): CB 29.040 29.040 30.042 -1.002 RESID 136 (R): H 8.668 8.668 8.681 -0.013 RESID 137 (P): HA 4.422 4.422 4.609 -0.187 RESID 137 (P): CA 62.327 62.327 62.710 -0.383 RESID 137 (P): CB 32.269 32.269 32.719 -0.450 RESID 138 (I): N 122.521 122.521 120.858 1.663 RESID 138 (I): HA 4.148 4.148 4.137 0.011 RESID 138 (I): CA 60.916 60.916 60.887 0.029 RESID 138 (I): CB 36.234 36.234 38.633 -2.399 RESID 138 (I): H 8.603 8.603 8.144 0.459 RESID 139 (I): N 126.683 126.683 125.983 0.700 RESID 139 (I): HA 3.927 3.927 3.821 0.106 RESID 139 (I): CA 58.700 58.700 58.678 0.022 RESID 139 (I): CB 39.345 39.345 41.049 -1.704 RESID 139 (I): H 6.514 6.514 8.075 -1.561 RESID 140 (H): N 121.997 121.997 121.243 0.754 RESID 140 (H): HA 4.918 4.918 4.468 0.450 RESID 140 (H): CA 54.065 54.065 55.363 -1.298 RESID 140 (H): CB 29.466 29.466 28.072 1.395 RESID 140 (H): H 8.203 8.203 7.485 0.718 RESID 141 (F): N 124.334 124.334 123.060 1.274 RESID 141 (F): HA 4.348 4.348 4.489 -0.141 RESID 141 (F): CA 59.251 59.251 58.647 0.604 RESID 141 (F): CB 41.448 41.448 39.711 1.737 RESID 141 (F): H 10.160 10.160 8.047 2.113 RESID 142 (G): N 108.368 108.368 104.866 3.502 RESID 142 (G): CA 45.516 45.516 45.192 0.324 RESID 142 (G): H 8.984 8.984 8.311 0.673 RESID 143 (S): N 111.819 111.819 114.647 -2.828 RESID 143 (S): HA 4.810 4.810 4.516 0.294 RESID 143 (S): CA 56.498 56.498 57.285 -0.787 RESID 143 (S): CB 65.964 65.964 64.698 1.266 RESID 143 (S): H 7.334 7.334 7.634 -0.300 RESID 144 (D): N 124.249 124.249 122.475 1.774 RESID 144 (D): HA 4.500 4.500 4.673 -0.173 RESID 144 (D): CA 57.493 57.493 57.572 -0.079 RESID 144 (D): CB 40.664 40.664 40.812 -0.148 RESID 144 (D): H 9.014 9.014 8.596 0.418 RESID 145 (Y): N 118.991 118.991 115.093 3.898 RESID 145 (Y): HA 4.196 4.196 4.541 -0.345 RESID 145 (Y): CA 61.351 61.351 59.757 1.594 RESID 145 (Y): CB 38.075 38.075 37.424 0.651 RESID 145 (Y): H 8.551 8.551 7.559 0.992 RESID 146 (E): N 119.217 119.217 120.527 -1.310 RESID 146 (E): HA 3.563 3.563 4.452 -0.889 RESID 146 (E): CA 59.921 59.921 59.504 0.417 RESID 146 (E): CB 30.297 30.297 29.804 0.493 RESID 146 (E): H 7.741 7.741 7.757 -0.016 RESID 147 (D): N 119.565 119.565 118.460 1.105 RESID 147 (D): HA 4.498 4.498 4.701 -0.203 RESID 147 (D): CA 58.185 58.185 57.084 1.101 RESID 147 (D): CB 40.598 40.598 40.629 -0.031 RESID 147 (D): H 8.139 8.139 8.162 -0.023 RESID 148 (R): N 120.296 120.296 118.887 1.409 RESID 148 (R): HA 4.004 4.004 4.124 -0.120 RESID 148 (R): CA 59.393 59.393 58.721 0.672 RESID 148 (R): CB 29.910 29.910 29.832 0.078 RESID 148 (R): H 8.181 8.181 7.724 0.457 RESID 149 (Y): N 121.152 121.152 121.499 -0.347 RESID 149 (Y): HA 3.819 3.819 4.179 -0.360 RESID 149 (Y): CA 62.195 62.195 60.206 1.989 RESID 149 (Y): CB 37.808 37.808 38.214 -0.406 RESID 149 (Y): H 8.333 8.333 7.523 0.810 RESID 150 (Y): N 120.365 120.365 120.637 -0.272 RESID 150 (Y): HA 4.122 4.122 3.500 0.622 RESID 150 (Y): CA 62.969 62.969 60.405 2.564 RESID 150 (Y): CB 38.207 38.207 38.101 0.106 RESID 150 (Y): H 8.942 8.942 7.908 1.034 RESID 151 (R): N 117.982 117.982 116.400 1.582 RESID 151 (R): HA 3.938 3.938 3.495 0.443 RESID 151 (R): CA 59.940 59.940 58.609 1.331 RESID 151 (R): CB 29.731 29.731 29.655 0.076 RESID 151 (R): H 7.938 7.938 7.471 0.467 RESID 152 (E): N 116.389 116.389 118.332 -1.943 RESID 152 (E): HA 4.059 4.059 4.009 0.050 RESID 152 (E): CA 57.990 57.990 59.045 -1.056 RESID 152 (E): CB 29.915 29.915 29.301 0.614 RESID 152 (E): H 8.068 8.068 7.669 0.399 RESID 153 (N): N 114.690 114.690 114.784 -0.094 RESID 153 (N): HA 4.406 4.406 4.500 -0.094 RESID 153 (N): CA 54.814 54.814 53.162 1.652 RESID 153 (N): CB 41.178 41.178 37.826 3.352 RESID 153 (N): H 7.525 7.525 7.688 -0.163 RESID 154 (M): N 119.058 119.058 121.058 -2.000 RESID 154 (M): HA 3.417 3.417 3.705 -0.288 RESID 154 (M): CA 59.193 59.193 58.432 0.761 RESID 154 (M): CB 30.258 30.258 31.989 -1.731 RESID 154 (M): H 7.993 7.993 7.094 0.899 RESID 155 (H): N 116.083 116.083 117.534 -1.451 RESID 155 (H): HA 4.208 4.208 4.314 -0.106 RESID 155 (H): CA 57.382 57.382 58.167 -0.785 RESID 155 (H): CB 28.955 28.955 29.539 -0.584 RESID 155 (H): H 7.988 7.988 7.965 0.023 RESID 156 (R): N 118.993 118.993 117.458 1.535 RESID 156 (R): HA 4.133 4.133 4.244 -0.111 RESID 156 (R): CA 56.135 56.135 56.484 -0.349 RESID 156 (R): CB 30.521 30.521 30.369 0.152 RESID 156 (R): H 7.488 7.488 7.356 0.132 RESID 157 (Y): N 121.321 121.321 119.573 1.748 RESID 157 (Y): HA 4.991 4.991 4.840 0.151 RESID 157 (Y): CA 52.644 52.644 53.873 -1.229 RESID 157 (Y): CB 34.873 34.873 38.182 -3.309 RESID 157 (Y): H 7.433 7.433 7.380 0.053 RESID 158 (P): HA 4.338 4.338 4.352 -0.014 RESID 158 (P): CA 63.651 63.651 62.350 1.300 RESID 158 (P): CB 32.005 32.005 32.932 -0.927 RESID 159 (N): N 116.696 116.696 116.224 0.472 RESID 159 (N): HA 4.690 4.690 4.662 0.028 RESID 159 (N): CA 51.997 51.997 53.268 -1.271 RESID 159 (N): CB 38.375 38.375 39.018 -0.643 RESID 159 (N): H 8.673 8.673 8.478 0.195 RESID 160 (Q): N 114.313 114.313 117.583 -3.270 RESID 160 (Q): HA 4.523 4.523 4.676 -0.153 RESID 160 (Q): CA 54.286 54.286 54.493 -0.207 RESID 160 (Q): CB 32.975 32.975 32.563 0.412 RESID 160 (Q): H 7.319 7.319 7.675 -0.356 RESID 161 (V): N 112.569 112.569 115.000 -2.431 RESID 161 (V): HA 4.927 4.927 4.510 0.417 RESID 161 (V): CA 58.651 58.651 60.312 -1.661 RESID 161 (V): CB 33.812 33.812 34.376 -0.564 RESID 161 (V): H 8.477 8.477 8.157 0.320 RESID 162 (Y): N 121.525 121.525 123.053 -1.528 RESID 162 (Y): HA 5.507 5.507 5.432 0.075 RESID 162 (Y): CA 57.133 57.133 55.703 1.430 RESID 162 (Y): CB 41.970 41.970 41.897 0.073 RESID 162 (Y): H 8.490 8.490 8.630 -0.140 RESID 163 (Y): N 111.081 111.081 119.615 -8.534 RESID 163 (Y): HA 4.758 4.758 5.159 -0.401 RESID 163 (Y): CA 55.367 55.367 56.718 -1.351 RESID 163 (Y): CB 40.401 40.401 40.287 0.114 RESID 163 (Y): H 8.593 8.593 8.628 -0.035 RESID 165 (P): HA 4.490 4.490 4.489 0.001 RESID 165 (P): CA 62.967 62.967 62.629 0.338 RESID 165 (P): CB 32.372 32.372 32.352 0.020 RESID 166 (M): N 121.408 121.408 116.542 4.866 RESID 166 (M): HA 4.438 4.438 3.534 0.904 RESID 166 (M): CA 57.081 57.081 55.263 1.818 RESID 166 (M): CB 32.165 32.165 30.463 1.702 RESID 166 (M): H 9.013 9.013 8.529 0.484 RESID 167 (D): N 119.933 119.933 119.022 0.911 RESID 167 (D): HA 4.754 4.754 4.663 0.091 RESID 167 (D): CA 52.485 52.485 53.075 -0.590 RESID 167 (D): CB 38.802 38.802 42.180 -3.378 RESID 167 (D): H 8.176 8.176 7.668 0.508 RESID 168 (E): N 116.934 116.934 117.146 -0.212 RESID 168 (E): HA 4.308 4.308 4.087 0.221 RESID 168 (E): CA 58.638 58.638 58.092 0.546 RESID 168 (E): CB 29.185 29.185 29.459 -0.274 RESID 168 (E): H 8.332 8.332 8.378 -0.046 RESID 170 (S): N 116.603 116.603 116.239 0.364 RESID 170 (S): HA 4.374 4.374 4.541 -0.167 RESID 170 (S): CA 58.475 58.475 57.092 1.383 RESID 170 (S): CB 63.677 63.677 62.937 0.740 RESID 170 (S): H 8.560 8.560 7.670 0.890 RESID 172 (Q): N 120.404 120.404 117.216 3.188 RESID 172 (Q): HA 4.750 4.750 4.550 0.200 RESID 172 (Q): CA 59.899 59.899 54.914 4.985 RESID 172 (Q): CB 29.023 29.023 31.374 -2.351 RESID 172 (Q): H 8.635 8.635 7.943 0.692 RESID 173 (N): N 116.470 116.470 120.777 -4.307 RESID 173 (N): HA 4.237 4.237 4.523 -0.286 RESID 173 (N): CA 56.470 56.470 55.494 0.976 RESID 173 (N): CB 37.812 37.812 38.810 -0.998 RESID 173 (N): H 8.352 8.352 9.052 -0.700 RESID 174 (N): N 118.500 118.500 117.631 0.869 RESID 174 (N): HA 4.534 4.534 4.283 0.251 RESID 174 (N): CA 55.905 55.905 54.609 1.296 RESID 174 (N): CB 37.760 37.760 37.384 0.376 RESID 174 (N): H 8.602 8.602 8.424 0.178 RESID 175 (F): CB 39.641 39.641 38.488 1.153 RESID 176 (V): N 120.134 120.134 119.920 0.214 RESID 176 (V): HA 3.564 3.564 2.616 0.948 RESID 176 (V): CA 67.737 67.737 65.244 2.493 RESID 176 (V): CB 31.951 31.951 29.890 2.061 RESID 176 (V): H 9.002 9.002 7.119 1.883 RESID 177 (H): N 117.217 117.217 118.853 -1.636 RESID 177 (H): HA 4.304 4.304 4.116 0.188 RESID 177 (H): CA 59.781 59.781 58.812 0.969 RESID 177 (H): CB 28.264 28.264 29.768 -1.504 RESID 177 (H): H 8.330 8.330 7.575 0.755 RESID 178 (D): N 118.497 118.497 119.136 -0.639 RESID 178 (D): HA 4.500 4.500 4.599 -0.099 RESID 178 (D): CA 57.423 57.423 56.598 0.825 RESID 178 (D): CB 41.792 41.792 41.239 0.553 RESID 178 (D): H 7.696 7.696 8.004 -0.308 RESID 179 (C): N 119.012 119.012 120.284 -1.272 RESID 179 (C): HA 4.753 4.753 4.396 0.357 RESID 179 (C): CA 58.466 58.466 62.421 -3.955 RESID 179 (C): CB 40.758 40.758 25.817 14.941 RESID 179 (C): H 8.037 8.037 7.442 0.595 RESID 180 (V): N 125.063 125.063 120.852 4.211 RESID 180 (V): HA 3.667 3.667 3.629 0.038 RESID 180 (V): CA 66.293 66.293 66.990 -0.698 RESID 180 (V): CB 32.028 32.028 31.996 0.032 RESID 180 (V): H 9.212 9.212 8.664 0.548 RESID 181 (N): N 116.153 116.153 118.683 -2.530 RESID 181 (N): HA 4.311 4.311 4.423 -0.112 RESID 181 (N): CA 56.622 56.622 56.288 0.334 RESID 181 (N): CB 38.749 38.749 38.118 0.631 RESID 181 (N): H 7.626 7.626 7.424 0.202 RESID 182 (I): N 118.637 118.637 119.944 -1.307 RESID 182 (I): HA 3.787 3.787 3.736 0.051 RESID 182 (I): CA 62.078 62.078 63.716 -1.638 RESID 182 (I): CB 36.535 36.535 36.287 0.248 RESID 182 (I): H 8.610 8.610 8.634 -0.024 RESID 183 (T): N 118.229 118.229 117.710 0.519 RESID 183 (T): HA 4.097 4.097 4.064 0.033 RESID 183 (T): CA 68.834 68.834 67.562 1.272 RESID 183 (T): CB 68.258 68.258 68.527 -0.269 RESID 183 (T): H 8.140 8.140 8.340 -0.200 RESID 184 (I): N 120.906 120.906 121.591 -0.685 RESID 184 (I): HA 3.666 3.666 3.872 -0.206 RESID 184 (I): CA 66.259 66.259 63.579 2.680 RESID 184 (I): CB 36.824 36.824 37.849 -1.025 RESID 184 (I): H 8.450 8.450 7.797 0.653 RESID 185 (K): N 123.208 123.208 121.383 1.825 RESID 185 (K): HA 4.067 4.067 3.834 0.233 RESID 185 (K): CA 59.987 59.987 60.215 -0.228 RESID 185 (K): CB 32.119 32.119 32.149 -0.030 RESID 185 (K): H 8.067 8.067 8.349 -0.282 RESID 186 (Q): N 116.879 116.879 118.387 -1.508 RESID 186 (Q): HA 4.059 4.059 3.967 0.092 RESID 186 (Q): CA 58.010 58.010 59.013 -1.003 RESID 186 (Q): CB 27.982 27.982 28.209 -0.227 RESID 186 (Q): H 8.493 8.493 8.473 0.020 RESID 187 (H): N 119.676 119.676 121.744 -2.068 RESID 187 (H): HA 4.579 4.579 4.427 0.152 RESID 187 (H): CA 59.465 59.465 59.015 0.450 RESID 187 (H): CB 31.628 31.628 29.716 1.912 RESID 187 (H): H 8.435 8.435 7.752 0.683 RESID 188 (T): N 114.500 114.500 116.074 -1.574 RESID 188 (T): HA 4.090 4.090 3.618 0.472 RESID 188 (T): CA 66.210 66.210 65.799 0.411 RESID 188 (T): CB 68.800 68.800 68.378 0.422 RESID 188 (T): H 8.440 8.440 8.239 0.201 RESID 189 (V): N 122.934 122.934 120.758 2.176 RESID 189 (V): HA 3.838 3.838 3.705 0.133 RESID 189 (V): CA 65.832 65.832 65.555 0.277 RESID 189 (V): CB 31.897 31.897 31.778 0.119 RESID 189 (V): H 8.057 8.057 7.916 0.141 RESID 190 (T): N 115.101 115.101 112.178 2.923 RESID 190 (T): HA 4.140 4.140 4.100 0.040 RESID 190 (T): CA 64.907 64.907 66.030 -1.123 RESID 190 (T): CB 69.041 69.041 68.610 0.431 RESID 190 (T): H 8.131 8.131 7.638 0.493 RESID 191 (T): N 114.546 114.546 118.757 -4.211 RESID 191 (T): HA 4.092 4.092 3.857 0.235 RESID 191 (T): CA 64.801 64.801 67.928 -3.127 RESID 191 (T): CB 69.145 69.145 68.123 1.022 RESID 191 (T): H 8.011 8.011 7.917 0.094 RESID 192 (T): N 117.876 117.876 114.386 3.490 RESID 192 (T): HA 4.373 4.373 4.582 -0.209 RESID 192 (T): CA 64.935 64.935 65.414 -0.479 RESID 192 (T): CB 69.043 69.043 68.141 0.902 RESID 192 (T): H 8.224 8.224 7.517 0.707 RESID 193 (T): N 116.232 116.232 117.340 -1.108 RESID 193 (T): HA 4.204 4.204 4.116 0.088 RESID 193 (T): CA 64.311 64.311 65.295 -0.984 RESID 193 (T): CB 68.981 68.981 68.676 0.305 RESID 193 (T): H 7.805 7.805 7.517 0.288 RESID 194 (K): N 119.843 119.843 118.862 0.981 RESID 194 (K): HA 4.384 4.384 4.425 -0.041 RESID 194 (K): CA 56.220 56.220 55.112 1.108 RESID 194 (K): CB 32.527 32.527 32.294 0.233 RESID 194 (K): H 7.504 7.504 7.564 -0.060 RESID 195 (G): N 107.946 107.946 108.081 -0.135 RESID 195 (G): CA 45.431 45.431 45.281 0.151 RESID 195 (G): H 7.924 7.924 7.688 0.236 RESID 196 (E): N 120.063 120.063 119.788 0.275 RESID 196 (E): HA 4.255 4.255 4.699 -0.444 RESID 196 (E): CA 55.597 55.597 54.615 0.981 RESID 196 (E): CB 31.073 31.073 33.088 -2.015 RESID 196 (E): H 7.465 7.465 8.195 -0.730 RESID 197 (N): N 119.350 119.350 119.384 -0.034 RESID 197 (N): HA 4.657 4.657 5.080 -0.423 RESID 197 (N): CA 52.673 52.673 53.056 -0.383 RESID 197 (N): CB 40.827 40.827 40.355 0.471 RESID 197 (N): H 8.458 8.458 8.481 -0.023 RESID 198 (F): N 121.688 121.688 120.271 1.417 RESID 198 (F): HA 5.317 5.317 4.995 0.322 RESID 198 (F): CA 56.571 56.571 56.501 0.070 RESID 198 (F): CB 40.093 40.093 42.568 -2.474 RESID 198 (F): H 8.709 8.709 8.762 -0.053 RESID 199 (T): N 115.904 115.904 115.629 0.275 RESID 199 (T): HA 4.624 4.624 4.578 0.046 RESID 199 (T): CA 60.343 60.343 60.994 -0.651 RESID 199 (T): CB 72.033 72.033 70.396 1.637 RESID 199 (T): H 9.547 9.547 9.133 0.414 RESID 200 (E): N 119.988 119.988 120.612 -0.624 RESID 200 (E): HA 4.067 4.067 3.963 0.104 RESID 200 (E): CA 60.027 60.027 59.921 0.106 RESID 200 (E): CB 28.976 28.976 28.607 0.369 RESID 200 (E): H 9.132 9.132 8.903 0.229 RESID 201 (T): N 116.221 116.221 115.907 0.314 RESID 201 (T): HA 3.796 3.796 4.123 -0.327 RESID 201 (T): CA 66.781 66.781 66.280 0.501 RESID 201 (T): CB 68.581 68.581 68.147 0.434 RESID 201 (T): H 7.934 7.934 8.196 -0.262 RESID 202 (D): N 120.001 120.001 122.846 -2.845 RESID 202 (D): HA 4.598 4.598 4.550 0.048 RESID 202 (D): CA 57.984 57.984 58.094 -0.110 RESID 202 (D): CB 41.756 41.756 40.940 0.816 RESID 202 (D): H 7.503 7.503 8.133 -0.630 RESID 203 (V): N 119.529 119.529 119.382 0.147 RESID 203 (V): HA 3.279 3.279 3.649 -0.370 RESID 203 (V): CA 67.817 67.817 65.998 1.819 RESID 203 (V): CB 31.528 31.528 31.199 0.329 RESID 203 (V): H 8.209 8.209 7.719 0.490 RESID 204 (K): N 119.051 119.051 120.438 -1.387 RESID 204 (K): HA 4.082 4.082 4.311 -0.229 RESID 204 (K): CA 59.268 59.268 59.376 -0.108 RESID 204 (K): CB 31.979 31.979 32.652 -0.673 RESID 204 (K): H 7.714 7.714 8.178 -0.464 RESID 205 (M): N 118.581 118.581 116.597 1.984 RESID 205 (M): HA 4.167 4.167 4.485 -0.318 RESID 205 (M): CA 59.984 59.984 58.496 1.488 RESID 205 (M): CB 32.933 32.933 33.092 -0.159 RESID 205 (M): H 8.182 8.182 8.328 -0.146 RESID 206 (M): N 118.259 118.259 118.233 0.026 RESID 206 (M): HA 3.561 3.561 4.158 -0.597 RESID 206 (M): CA 59.967 59.967 58.477 1.490 RESID 206 (M): CB 33.824 33.824 31.774 2.050 RESID 206 (M): H 8.691 8.691 7.947 0.744 RESID 207 (E): N 118.878 118.878 120.248 -1.370 RESID 207 (E): HA 3.658 3.658 3.914 -0.256 RESID 207 (E): CA 60.702 60.702 59.430 1.272 RESID 207 (E): CB 29.000 29.000 29.349 -0.349 RESID 207 (E): H 8.544 8.544 8.102 0.442 RESID 208 (R): N 116.694 116.694 117.370 -0.676 RESID 208 (R): HA 4.228 4.228 4.048 0.180 RESID 208 (R): CA 58.554 58.554 58.693 -0.139 RESID 208 (R): CB 30.136 30.136 29.821 0.315 RESID 208 (R): H 7.289 7.289 7.741 -0.452 RESID 209 (V): N 119.035 119.035 116.208 2.827 RESID 209 (V): HA 3.837 3.837 3.998 -0.161 RESID 209 (V): CA 65.766 65.766 65.463 0.303 RESID 209 (V): CB 32.213 32.213 31.998 0.215 RESID 209 (V): H 8.279 8.279 7.411 0.868 RESID 210 (V): N 121.668 121.668 115.974 5.694 RESID 210 (V): HA 3.597 3.597 3.754 -0.157 RESID 210 (V): CA 66.639 66.639 65.823 0.816 RESID 210 (V): CB 31.097 31.097 31.132 -0.035 RESID 210 (V): H 9.183 9.183 7.644 1.539 RESID 211 (E): N 120.770 120.770 120.687 0.083 RESID 211 (E): HA 3.603 3.603 3.858 -0.255 RESID 211 (E): CA 61.132 61.132 60.407 0.725 RESID 211 (E): CB 29.153 29.153 29.223 -0.070 RESID 211 (E): H 8.041 8.041 7.772 0.269 RESID 212 (Q): N 114.580 114.580 117.277 -2.697 RESID 212 (Q): HA 3.662 3.662 4.142 -0.480 RESID 212 (Q): CA 58.509 58.509 58.016 0.493 RESID 212 (Q): CB 27.824 27.824 27.924 -0.100 RESID 212 (Q): H 7.096 7.096 8.036 -0.940 RESID 213 (M): N 119.748 119.748 121.383 -1.635 RESID 213 (M): HA 4.167 4.167 4.253 -0.086 RESID 213 (M): CA 59.928 59.928 59.176 0.752 RESID 213 (M): CB 34.529 34.529 32.748 1.781 RESID 213 (M): H 8.145 8.145 7.778 0.367 RESID 214 (C): N 119.538 119.538 119.386 0.152 RESID 214 (C): HA 4.427 4.427 4.265 0.162 RESID 214 (C): CA 59.838 59.838 62.375 -2.537 RESID 214 (C): CB 41.798 41.798 25.706 16.092 RESID 214 (C): H 9.275 9.275 8.276 0.999 RESID 215 (I): N 123.982 123.982 120.962 3.020 RESID 215 (I): HA 3.579 3.579 3.842 -0.263 RESID 215 (I): CA 66.649 66.649 65.572 1.077 RESID 215 (I): CB 38.152 38.152 37.892 0.260 RESID 215 (I): H 8.434 8.434 7.890 0.544 RESID 216 (T): N 118.728 118.728 116.498 2.230 RESID 216 (T): HA 3.835 3.835 3.969 -0.134 RESID 216 (T): CA 67.425 67.425 67.069 0.356 RESID 216 (T): CB 68.035 68.035 68.231 -0.196 RESID 216 (T): H 8.097 8.097 8.184 -0.087 RESID 217 (Q): N 122.368 122.368 120.713 1.655 RESID 217 (Q): HA 3.662 3.662 4.157 -0.495 RESID 217 (Q): CA 58.462 58.462 58.576 -0.114 RESID 217 (Q): CB 28.075 28.075 28.268 -0.193 RESID 217 (Q): H 8.637 8.637 7.920 0.717 RESID 218 (Y): N 121.512 121.512 122.652 -1.140 RESID 218 (Y): HA 2.929 2.929 4.109 -1.180 RESID 218 (Y): CA 61.904 61.904 60.215 1.689 RESID 218 (Y): CB 37.075 37.075 38.285 -1.210 RESID 218 (Y): H 8.705 8.705 8.903 -0.198 RESID 219 (K): N 120.801 120.801 118.089 2.712 RESID 219 (K): HA 3.667 3.667 3.718 -0.051 RESID 219 (K): CA 60.001 60.001 57.631 2.370 RESID 219 (K): CB 31.732 31.732 31.619 0.113 RESID 219 (K): H 8.232 8.232 8.370 -0.138 RESID 220 (R): HA 3.978 3.978 3.998 -0.020 RESID 220 (R): CA 59.013 59.013 58.699 0.314 RESID 220 (R): CB 30.028 30.028 29.981 0.047 RESID 221 (E): N 119.690 119.690 117.402 2.288 RESID 221 (E): HA 4.035 4.035 4.327 -0.292 RESID 221 (E): CA 58.006 58.006 57.887 0.119 RESID 221 (E): CB 29.270 29.270 29.527 -0.258 RESID 221 (E): H 8.521 8.521 8.103 0.418 RESID 222 (S): N 115.963 115.963 116.040 -0.077 RESID 222 (S): HA 3.884 3.884 3.932 -0.048 RESID 222 (S): CA 61.500 61.500 61.584 -0.084 RESID 222 (S): CB 62.207 62.207 61.599 0.608 RESID 222 (S): H 8.543 8.543 8.485 0.058 RESID 223 (Q): N 120.695 120.695 121.489 -0.794 RESID 223 (Q): HA 4.152 4.152 3.815 0.337 RESID 223 (Q): CA 58.646 58.646 58.416 0.230 RESID 223 (Q): CB 28.299 28.299 28.341 -0.042 RESID 223 (Q): H 7.486 7.486 7.391 0.095 RESID 224 (A): N 120.905 120.905 120.634 0.271 RESID 224 (A): HA 4.169 4.169 4.146 0.023 RESID 224 (A): CA 54.404 54.404 54.239 0.165 RESID 224 (A): CB 18.233 18.233 18.431 -0.198 RESID 224 (A): H 7.497 7.497 7.490 0.007 RESID 225 (Y): N 119.969 119.969 121.142 -1.173 RESID 225 (Y): HA 4.080 4.080 4.126 -0.046 RESID 225 (Y): CA 61.060 61.060 60.911 0.149 RESID 225 (Y): CB 39.008 39.008 38.446 0.562 RESID 225 (Y): H 8.215 8.215 7.686 0.529 RESID 226 (Y): N 117.988 117.988 117.290 0.698 RESID 226 (Y): HA 4.319 4.319 3.991 0.328 RESID 226 (Y): CA 59.543 59.543 58.657 0.886 RESID 226 (Y): CB 37.769 37.769 36.715 1.054 RESID 226 (Y): H 8.022 8.022 8.539 -0.517 RESID 227 (Q): N 118.911 118.911 118.607 0.304 RESID 227 (Q): HA 4.189 4.189 4.103 0.086 RESID 227 (Q): CA 57.002 57.002 57.611 -0.609 RESID 227 (Q): CB 28.740 28.740 27.672 1.069 RESID 227 (Q): H 7.838 7.838 7.679 0.159 RESID 228 (R): N 119.910 119.910 118.997 0.913 RESID 228 (R): HA 4.207 4.207 4.114 0.093 RESID 228 (R): CA 57.338 57.338 57.411 -0.073 RESID 228 (R): CB 30.390 30.390 30.286 0.104 RESID 228 (R): H 7.862 7.862 7.911 -0.049 RESID 229 (G): N 108.627 108.627 105.510 3.117 RESID 229 (G): CA 45.477 45.477 45.102 0.375 RESID 229 (G): H 8.092 8.092 7.648 0.444 RESID 230 (S): N 115.141 115.141 116.112 -0.971 RESID 230 (S): HA 4.330 4.330 4.945 -0.615 RESID 230 (S): CA 58.650 58.650 57.530 1.120 RESID 230 (S): CB 63.641 63.641 64.668 -1.027 RESID 230 (S): H 8.050 8.050 7.712 0.338 N HA C CA CB H RESID 92 (G): 2.531 ----- ----- 0.201 ----- -0.080 RESID 93 (G): 0.456 ----- ----- 1.280 ----- -0.093 RESID 94 (G): 0.833 ----- ----- -0.466 ----- -0.301 RESID 95 (T): -2.752 0.065 ----- -0.767 -0.085 0.369 RESID 96 (H): -2.155 -0.063 ----- -0.541 -0.649 -0.037 RESID 97 (S): -5.983 -0.169 ----- 0.285 0.149 -0.288 RESID 98 (Q): -2.874 -0.233 ----- 0.284 -0.868 0.319 RESID 99 (W): -6.020 -0.191 ----- 0.043 -1.592 -0.359 RESID 100 (N): -0.425 0.254 ----- 0.989 -1.984 0.408 RESID 101 (K): 3.524 0.144 ----- 0.337 -0.208 -0.000 RESID 102 (P): ----- -0.016 ----- -0.954 -0.194 ----- RESID 103 (S): 2.214 -0.128 ----- 0.315 -0.046 0.709 RESID 104 (K): 3.960 0.482 ----- -2.392 0.808 0.008 RESID 105 (P): ----- -0.312 ----- 0.092 -0.382 ----- RESID 106 (K): 1.107 -0.122 ----- 0.018 0.431 -0.065 RESID 107 (T): 1.555 -0.320 ----- 0.810 -1.042 0.050 RESID 108 (N): 2.598 -0.063 ----- -0.262 -0.893 -0.173 RESID 109 (M): 0.053 -0.135 ----- 0.928 2.427 0.339 RESID 110 (K): 0.491 -0.068 ----- -0.129 -0.043 -0.310 RESID 111 (H): 2.735 -0.213 ----- 0.148 -2.517 0.731 RESID 112 (M): 3.483 -0.374 ----- -0.253 -0.065 -0.057 RESID 113 (A): 1.287 -0.329 ----- -0.066 -1.106 0.377 RESID 114 (G): 0.526 ----- ----- 0.218 ----- 0.221 RESID 115 (A): 1.767 -0.395 ----- 0.265 -0.412 0.203 RESID 116 (A): -0.272 -0.480 ----- 0.491 -1.100 -0.034 RESID 117 (A): 1.070 -1.082 ----- 0.291 -1.575 -2.251 RESID 118 (A): 1.109 -0.286 ----- 0.721 -0.782 -0.136 RESID 119 (G): 1.021 ----- ----- 0.049 ----- -0.161 RESID 120 (A): -1.563 -0.135 ----- -0.179 0.037 0.176 RESID 121 (V): 6.202 0.285 ----- -1.036 2.900 -0.577 RESID 122 (V): 2.793 0.073 ----- -1.702 1.255 0.971 RESID 123 (G): 1.125 ----- ----- 0.389 ----- -0.265 RESID 124 (G): 0.467 ----- ----- 0.434 ----- -0.183 RESID 125 (L): -0.376 -0.050 ----- -1.220 0.266 0.341 RESID 126 (G): 2.913 ----- ----- 0.659 ----- -0.173 RESID 127 (G): 0.675 ----- ----- -0.197 ----- 0.589 RESID 128 (Y): -5.692 -0.416 ----- 1.136 -1.648 -0.555 RESID 129 (M): 4.337 -0.139 ----- -0.068 -1.454 0.219 RESID 130 (L): 6.259 -0.622 ----- 0.495 -0.663 -0.071 RESID 131 (G): 7.225 ----- ----- -0.120 ----- 0.674 RESID 132 (S): -4.689 -0.101 ----- -0.634 -0.190 0.017 RESID 133 (A): 2.237 -0.107 ----- 1.129 -2.993 0.544 RESID 134 (M): -0.435 -0.165 ----- -0.521 0.922 -0.098 RESID 135 (S): -0.146 -0.105 ----- -0.155 -0.705 -0.081 RESID 136 (R): 3.430 -0.344 ----- 1.082 -1.002 -0.013 RESID 137 (P): ----- -0.187 ----- -0.383 -0.450 ----- RESID 138 (I): 1.663 0.011 ----- 0.029 -2.399 0.459 RESID 139 (I): 0.700 0.106 ----- 0.022 -1.704 -1.561 RESID 140 (H): 0.754 0.450 ----- -1.298 1.395 0.718 RESID 141 (F): 1.274 -0.141 ----- 0.604 1.737 2.113 RESID 142 (G): 3.502 ----- ----- 0.324 ----- 0.673 RESID 143 (S): -2.828 0.294 ----- -0.787 1.266 -0.300 RESID 144 (D): 1.774 -0.173 ----- -0.079 -0.148 0.418 RESID 145 (Y): 3.898 -0.345 ----- 1.594 0.651 0.992 RESID 146 (E): -1.310 -0.889 ----- 0.417 0.493 -0.016 RESID 147 (D): 1.105 -0.203 ----- 1.101 -0.031 -0.023 RESID 148 (R): 1.409 -0.120 ----- 0.672 0.078 0.457 RESID 149 (Y): -0.347 -0.360 ----- 1.989 -0.406 0.810 RESID 150 (Y): -0.272 0.622 ----- 2.564 0.106 1.034 RESID 151 (R): 1.582 0.443 ----- 1.331 0.076 0.467 RESID 152 (E): -1.943 0.050 ----- -1.056 0.614 0.399 RESID 153 (N): -0.094 -0.094 ----- 1.652 3.352 -0.163 RESID 154 (M): -2.000 -0.288 ----- 0.761 -1.731 0.899 RESID 155 (H): -1.451 -0.106 ----- -0.785 -0.584 0.023 RESID 156 (R): 1.535 -0.111 ----- -0.349 0.152 0.132 RESID 157 (Y): 1.748 0.151 ----- -1.229 -3.309 0.053 RESID 158 (P): ----- -0.014 ----- 1.300 -0.927 ----- RESID 159 (N): 0.472 0.028 ----- -1.271 -0.643 0.195 RESID 160 (Q): -3.270 -0.153 ----- -0.207 0.412 -0.356 RESID 161 (V): -2.431 0.417 ----- -1.661 -0.564 0.320 RESID 162 (Y): -1.528 0.075 ----- 1.430 0.073 -0.140 RESID 163 (Y): -8.534 -0.401 ----- -1.351 0.114 -0.035 RESID 165 (P): ----- 0.001 ----- 0.338 0.020 ----- RESID 166 (M): 4.866 0.904 ----- 1.818 1.702 0.484 RESID 167 (D): 0.911 0.091 ----- -0.590 -3.378 0.508 RESID 168 (E): -0.212 0.221 ----- 0.546 -0.274 -0.046 RESID 170 (S): 0.364 -0.167 ----- 1.383 0.740 0.890 RESID 172 (Q): 3.188 0.200 ----- 4.985 -2.351 0.692 RESID 173 (N): -4.307 -0.286 ----- 0.976 -0.998 -0.700 RESID 174 (N): 0.869 0.251 ----- 1.296 0.376 0.178 RESID 175 (F): ----- ----- ----- ----- 1.153 ----- RESID 176 (V): 0.214 0.948 ----- 2.493 2.061 1.883 RESID 177 (H): -1.636 0.188 ----- 0.969 -1.504 0.755 RESID 178 (D): -0.639 -0.099 ----- 0.825 0.553 -0.308 RESID 179 (C): -1.272 0.357 ----- -3.955 14.941 0.595 RESID 180 (V): 4.211 0.038 ----- -0.698 0.032 0.548 RESID 181 (N): -2.530 -0.112 ----- 0.334 0.631 0.202 RESID 182 (I): -1.307 0.051 ----- -1.638 0.248 -0.024 RESID 183 (T): 0.519 0.033 ----- 1.272 -0.269 -0.200 RESID 184 (I): -0.685 -0.206 ----- 2.680 -1.025 0.653 RESID 185 (K): 1.825 0.233 ----- -0.228 -0.030 -0.282 RESID 186 (Q): -1.508 0.092 ----- -1.003 -0.227 0.020 RESID 187 (H): -2.068 0.152 ----- 0.450 1.912 0.683 RESID 188 (T): -1.574 0.472 ----- 0.411 0.422 0.201 RESID 189 (V): 2.176 0.133 ----- 0.277 0.119 0.141 RESID 190 (T): 2.923 0.040 ----- -1.123 0.431 0.493 RESID 191 (T): -4.211 0.235 ----- -3.127 1.022 0.094 RESID 192 (T): 3.490 -0.209 ----- -0.479 0.902 0.707 RESID 193 (T): -1.108 0.088 ----- -0.984 0.305 0.288 RESID 194 (K): 0.981 -0.041 ----- 1.108 0.233 -0.060 RESID 195 (G): -0.135 ----- ----- 0.151 ----- 0.236 RESID 196 (E): 0.275 -0.444 ----- 0.981 -2.015 -0.730 RESID 197 (N): -0.034 -0.423 ----- -0.383 0.471 -0.023 RESID 198 (F): 1.417 0.322 ----- 0.070 -2.474 -0.053 RESID 199 (T): 0.275 0.046 ----- -0.651 1.637 0.414 RESID 200 (E): -0.624 0.104 ----- 0.106 0.369 0.229 RESID 201 (T): 0.314 -0.327 ----- 0.501 0.434 -0.262 RESID 202 (D): -2.845 0.048 ----- -0.110 0.816 -0.630 RESID 203 (V): 0.147 -0.370 ----- 1.819 0.329 0.490 RESID 204 (K): -1.387 -0.229 ----- -0.108 -0.673 -0.464 RESID 205 (M): 1.984 -0.318 ----- 1.488 -0.159 -0.146 RESID 206 (M): 0.026 -0.597 ----- 1.490 2.050 0.744 RESID 207 (E): -1.370 -0.256 ----- 1.272 -0.349 0.442 RESID 208 (R): -0.676 0.180 ----- -0.139 0.315 -0.452 RESID 209 (V): 2.827 -0.161 ----- 0.303 0.215 0.868 RESID 210 (V): 5.694 -0.157 ----- 0.816 -0.035 1.539 RESID 211 (E): 0.083 -0.255 ----- 0.725 -0.070 0.269 RESID 212 (Q): -2.697 -0.480 ----- 0.493 -0.100 -0.940 RESID 213 (M): -1.635 -0.086 ----- 0.752 1.781 0.367 RESID 214 (C): 0.152 0.162 ----- -2.537 16.092 0.999 RESID 215 (I): 3.020 -0.263 ----- 1.077 0.260 0.544 RESID 216 (T): 2.230 -0.134 ----- 0.356 -0.196 -0.087 RESID 217 (Q): 1.655 -0.495 ----- -0.114 -0.193 0.717 RESID 218 (Y): -1.140 -1.180 ----- 1.689 -1.210 -0.198 RESID 219 (K): 2.712 -0.051 ----- 2.370 0.113 -0.138 RESID 220 (R): ----- -0.020 ----- 0.314 0.047 ----- RESID 221 (E): 2.288 -0.292 ----- 0.119 -0.258 0.418 RESID 222 (S): -0.077 -0.048 ----- -0.084 0.608 0.058 RESID 223 (Q): -0.794 0.337 ----- 0.230 -0.042 0.095 RESID 224 (A): 0.271 0.023 ----- 0.165 -0.198 0.007 RESID 225 (Y): -1.173 -0.046 ----- 0.149 0.562 0.529 RESID 226 (Y): 0.698 0.328 ----- 0.886 1.054 -0.517 RESID 227 (Q): 0.304 0.086 ----- -0.609 1.069 0.159 RESID 228 (R): 0.913 0.093 ----- -0.073 0.104 -0.049 RESID 229 (G): 3.117 ----- ----- 0.375 ----- 0.444 RESID 230 (S): -0.971 -0.615 ----- 1.120 -1.027 0.338 DATA CS_STAT_INFO N RMS: 2.525 ppm Count: 130 Average Difference: -0.388 +/- 2.505 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 149 Average Difference: 0.045 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.141 ppm Count: 136 Average Difference: -0.219 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 2.284 ppm Count: 124 Average Difference: -0.157 +/- 2.288 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 130 Average Difference: -0.170 +/- 0.546 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 91 (Q): N 119.729 119.729 118.319 1.410 RESID 91 (Q): HA 4.407 4.407 4.037 0.370 RESID 91 (Q): CA 55.969 55.969 55.775 0.194 RESID 91 (Q): CB 29.576 29.576 27.900 1.676 RESID 91 (Q): H 8.267 8.267 8.486 -0.219 RESID 92 (G): N 110.081 110.081 106.315 3.766 RESID 92 (G): CA 45.115 45.115 44.728 0.387 RESID 92 (G): H 8.515 8.515 8.064 0.451 RESID 93 (G): N 108.748 108.748 109.355 -0.607 RESID 93 (G): CA 45.228 45.228 44.776 0.452 RESID 93 (G): H 8.331 8.331 8.499 -0.168 RESID 94 (G): N 108.857 108.857 108.371 0.486 RESID 94 (G): CA 45.172 45.172 44.790 0.382 RESID 94 (G): H 8.362 8.362 7.883 0.479 RESID 95 (T): N 113.538 113.538 112.186 1.352 RESID 95 (T): HA 4.282 4.282 4.486 -0.204 RESID 95 (T): CA 61.906 61.906 61.348 0.558 RESID 95 (T): CB 69.711 69.711 69.812 -0.101 RESID 95 (T): H 8.129 8.129 8.044 0.085 RESID 96 (H): N 121.027 121.027 119.005 2.022 RESID 96 (H): HA 4.713 4.713 5.078 -0.365 RESID 96 (H): CA 55.169 55.169 55.331 -0.162 RESID 96 (H): CB 29.575 29.575 31.377 -1.802 RESID 96 (H): H 8.497 8.497 9.265 -0.768 RESID 97 (S): N 117.031 117.031 119.218 -2.187 RESID 97 (S): HA 4.405 4.405 4.766 -0.361 RESID 97 (S): CA 58.379 58.379 56.972 1.407 RESID 97 (S): CB 63.535 63.535 66.807 -3.272 RESID 97 (S): H 8.275 8.275 8.042 0.233 RESID 98 (Q): N 122.084 122.084 120.070 2.014 RESID 98 (Q): HA 4.279 4.279 4.609 -0.330 RESID 98 (Q): CA 55.970 55.970 55.626 0.344 RESID 98 (Q): CB 29.157 29.157 31.802 -2.645 RESID 98 (Q): H 8.462 8.462 9.020 -0.558 RESID 99 (W): N 121.630 121.630 125.436 -3.806 RESID 99 (W): HA 4.676 4.676 5.177 -0.501 RESID 99 (W): CA 57.046 57.046 57.035 0.011 RESID 99 (W): CB 29.440 29.440 31.241 -1.800 RESID 99 (W): H 8.086 8.086 8.876 -0.790 RESID 100 (N): N 120.591 120.591 120.563 0.028 RESID 100 (N): HA 4.602 4.602 4.237 0.365 RESID 100 (N): CA 52.675 52.675 51.623 1.052 RESID 100 (N): CB 38.781 38.781 40.559 -1.778 RESID 100 (N): H 8.095 8.095 7.471 0.624 RESID 101 (K): N 122.656 122.656 120.081 2.575 RESID 101 (K): HA 4.435 4.435 3.949 0.486 RESID 101 (K): CA 54.139 54.139 54.730 -0.591 RESID 101 (K): CB 32.474 32.474 32.083 0.391 RESID 101 (K): H 7.985 7.985 8.098 -0.113 RESID 102 (P): HA 4.425 4.425 4.392 0.033 RESID 102 (P): CA 63.065 63.065 63.479 -0.414 RESID 102 (P): CB 32.056 32.056 32.264 -0.208 RESID 103 (S): N 116.881 116.881 114.139 2.742 RESID 103 (S): HA 4.430 4.430 4.717 -0.287 RESID 103 (S): CA 57.973 57.973 57.434 0.539 RESID 103 (S): CB 63.669 63.669 64.436 -0.767 RESID 103 (S): H 8.420 8.420 7.813 0.607 RESID 104 (K): N 124.163 124.163 122.285 1.878 RESID 104 (K): HA 4.620 4.620 4.791 -0.171 RESID 104 (K): CA 54.160 54.160 54.051 0.109 RESID 104 (K): CB 32.606 32.606 32.798 -0.193 RESID 104 (K): H 8.321 8.321 8.375 -0.054 RESID 105 (P): HA 4.412 4.412 4.659 -0.247 RESID 105 (P): CA 63.012 63.012 62.707 0.305 RESID 105 (P): CB 32.152 32.152 32.311 -0.159 RESID 106 (K): N 122.072 122.072 118.665 3.407 RESID 106 (K): HA 4.338 4.338 4.767 -0.429 RESID 106 (K): CA 56.299 56.299 55.432 0.867 RESID 106 (K): CB 32.928 32.928 35.131 -2.203 RESID 106 (K): H 8.516 8.516 8.649 -0.133 RESID 107 (T): N 115.252 115.252 114.346 0.906 RESID 107 (T): HA 4.323 4.323 4.780 -0.457 RESID 107 (T): CA 61.523 61.523 61.364 0.160 RESID 107 (T): CB 69.778 69.778 70.575 -0.797 RESID 107 (T): H 8.133 8.133 8.533 -0.400 RESID 108 (N): N 121.344 121.344 122.795 -1.451 RESID 108 (N): HA 4.712 4.712 4.892 -0.180 RESID 108 (N): CA 53.019 53.019 53.151 -0.132 RESID 108 (N): CB 38.728 38.728 40.552 -1.824 RESID 108 (N): H 8.537 8.537 8.670 -0.133 RESID 109 (M): N 121.309 121.309 116.882 4.427 RESID 109 (M): HA 4.437 4.437 4.690 -0.253 RESID 109 (M): CA 55.446 55.446 56.156 -0.710 RESID 109 (M): CB 32.809 32.809 33.923 -1.114 RESID 109 (M): H 8.346 8.346 8.162 0.184 RESID 110 (K): N 122.292 122.292 118.960 3.332 RESID 110 (K): HA 4.237 4.237 4.334 -0.097 RESID 110 (K): CA 56.394 56.394 55.472 0.922 RESID 110 (K): CB 32.923 32.923 33.911 -0.988 RESID 110 (K): H 8.300 8.300 7.440 0.860 RESID 111 (H): N 120.193 120.193 117.517 2.676 RESID 111 (H): HA 4.642 4.642 4.789 -0.147 RESID 111 (H): CA 55.391 55.391 55.563 -0.172 RESID 111 (H): CB 29.501 29.501 31.540 -2.038 RESID 111 (H): H 8.406 8.406 8.233 0.173 RESID 112 (M): N 122.529 122.529 119.714 2.815 RESID 112 (M): HA 4.464 4.464 5.377 -0.913 RESID 112 (M): CA 55.125 55.125 54.466 0.659 RESID 112 (M): CB 32.930 32.930 36.453 -3.523 RESID 112 (M): H 8.326 8.326 8.954 -0.628 RESID 113 (A): N 125.642 125.642 123.119 2.523 RESID 113 (A): HA 4.315 4.315 4.714 -0.399 RESID 113 (A): CA 52.521 52.521 51.868 0.653 RESID 113 (A): CB 19.181 19.181 19.994 -0.813 RESID 113 (A): H 8.370 8.370 8.740 -0.370 RESID 114 (G): N 108.473 108.473 107.034 1.439 RESID 114 (G): CA 45.175 45.175 44.992 0.183 RESID 114 (G): H 8.373 8.373 8.193 0.180 RESID 115 (A): N 123.872 123.872 121.324 2.548 RESID 115 (A): HA 4.316 4.316 4.110 0.206 RESID 115 (A): CA 52.496 52.496 53.022 -0.526 RESID 115 (A): CB 19.181 19.181 19.211 -0.030 RESID 115 (A): H 8.134 8.134 8.123 0.011 RESID 116 (A): N 123.172 123.172 120.784 2.388 RESID 116 (A): HA 4.287 4.287 4.409 -0.122 RESID 116 (A): CA 52.464 52.464 51.698 0.766 RESID 116 (A): CB 19.180 19.180 20.208 -1.028 RESID 116 (A): H 8.268 8.268 7.547 0.721 RESID 117 (A): N 123.253 123.253 123.599 -0.346 RESID 117 (A): HA 4.277 4.277 4.755 -0.478 RESID 117 (A): CA 52.383 52.383 52.134 0.249 RESID 117 (A): CB 19.156 19.156 19.361 -0.205 RESID 117 (A): H 8.169 8.169 8.327 -0.158 RESID 118 (A): N 123.225 123.225 123.730 -0.505 RESID 118 (A): HA 4.282 4.282 4.601 -0.319 RESID 118 (A): CA 52.469 52.469 51.692 0.777 RESID 118 (A): CB 19.129 19.129 20.170 -1.041 RESID 118 (A): H 8.204 8.204 8.096 0.108 RESID 119 (G): N 107.906 107.906 107.218 0.688 RESID 119 (G): CA 45.089 45.089 45.034 0.055 RESID 119 (G): H 8.271 8.271 8.449 -0.178 RESID 120 (A): N 123.540 123.540 124.494 -0.954 RESID 120 (A): HA 4.339 4.339 4.600 -0.261 RESID 120 (A): CA 52.282 52.282 52.627 -0.344 RESID 120 (A): CB 19.432 19.432 19.240 0.192 RESID 120 (A): H 8.039 8.039 7.852 0.187 RESID 121 (V): N 119.579 119.579 114.916 4.663 RESID 121 (V): HA 4.117 4.117 3.796 0.321 RESID 121 (V): CA 62.142 62.142 62.946 -0.804 RESID 121 (V): CB 32.673 32.673 29.765 2.908 RESID 121 (V): H 8.109 8.109 8.614 -0.505 RESID 122 (V): N 124.655 124.655 122.217 2.438 RESID 122 (V): HA 4.081 4.081 3.961 0.120 RESID 122 (V): CA 62.430 62.430 63.721 -1.291 RESID 122 (V): CB 32.675 32.675 32.342 0.333 RESID 122 (V): H 8.262 8.262 7.445 0.817 RESID 123 (G): N 113.165 113.165 113.784 -0.619 RESID 123 (G): CA 45.264 45.264 45.221 0.043 RESID 123 (G): H 8.528 8.528 8.820 -0.292 RESID 124 (G): N 108.440 108.440 107.199 1.241 RESID 124 (G): CA 45.264 45.264 45.084 0.180 RESID 124 (G): H 8.245 8.245 8.352 -0.107 RESID 125 (L): N 121.679 121.679 121.528 0.151 RESID 125 (L): HA 4.340 4.340 4.018 0.322 RESID 125 (L): CA 54.808 54.808 56.316 -1.508 RESID 125 (L): CB 42.417 42.417 42.235 0.182 RESID 125 (L): H 8.233 8.233 7.795 0.438 RESID 126 (G): N 109.818 109.818 106.166 3.652 RESID 126 (G): CA 46.266 46.266 45.431 0.835 RESID 126 (G): H 8.511 8.511 8.264 0.247 RESID 127 (G): N 109.485 109.485 110.005 -0.520 RESID 127 (G): CA 45.029 45.029 45.419 -0.390 RESID 127 (G): H 8.374 8.374 7.964 0.410 RESID 128 (Y): N 117.683 117.683 120.958 -3.275 RESID 128 (Y): HA 4.501 4.501 4.586 -0.085 RESID 128 (Y): CA 58.050 58.050 56.719 1.331 RESID 128 (Y): CB 40.362 40.362 41.167 -0.805 RESID 128 (Y): H 7.746 7.746 8.248 -0.502 RESID 129 (M): N 120.902 120.902 116.477 4.425 RESID 129 (M): HA 4.534 4.534 4.741 -0.207 RESID 129 (M): CA 53.516 53.516 53.880 -0.364 RESID 129 (M): CB 34.851 34.851 36.402 -1.551 RESID 129 (M): H 9.005 9.005 8.797 0.208 RESID 130 (L): N 121.514 121.514 115.360 6.154 RESID 130 (L): HA 4.464 4.464 5.154 -0.690 RESID 130 (L): CA 53.359 53.359 53.149 0.210 RESID 130 (L): CB 43.482 43.482 43.955 -0.473 RESID 130 (L): H 8.034 8.034 8.215 -0.181 RESID 131 (G): N 114.895 114.895 108.074 6.821 RESID 131 (G): CA 44.698 44.698 44.968 -0.270 RESID 131 (G): H 9.375 9.375 8.751 0.624 RESID 132 (S): N 113.692 113.692 117.315 -3.623 RESID 132 (S): HA 4.429 4.429 4.458 -0.029 RESID 132 (S): CA 58.191 58.191 58.659 -0.468 RESID 132 (S): CB 63.938 63.938 64.323 -0.385 RESID 132 (S): H 8.345 8.345 8.375 -0.030 RESID 133 (A): N 125.505 125.505 123.221 2.284 RESID 133 (A): HA 4.437 4.437 4.626 -0.189 RESID 133 (A): CA 52.936 52.936 51.966 0.970 RESID 133 (A): CB 18.412 18.412 20.783 -2.371 RESID 133 (A): H 8.735 8.735 8.129 0.606 RESID 134 (M): N 120.707 120.707 121.764 -1.057 RESID 134 (M): HA 4.756 4.756 4.879 -0.123 RESID 134 (M): CA 54.242 54.242 54.735 -0.493 RESID 134 (M): CB 36.727 36.727 36.016 0.711 RESID 134 (M): H 8.686 8.686 8.532 0.154 RESID 135 (S): N 116.235 116.235 116.829 -0.594 RESID 135 (S): HA 4.375 4.375 4.524 -0.149 RESID 135 (S): CA 58.410 58.410 58.021 0.389 RESID 135 (S): CB 63.016 63.016 63.805 -0.789 RESID 135 (S): H 8.397 8.397 8.419 -0.022 RESID 136 (R): N 126.632 126.632 123.058 3.574 RESID 136 (R): HA 4.406 4.406 4.679 -0.273 RESID 136 (R): CA 54.783 54.783 52.918 1.865 RESID 136 (R): CB 29.040 29.040 28.960 0.080 RESID 136 (R): H 8.668 8.668 8.673 -0.005 RESID 137 (P): HA 4.422 4.422 4.518 -0.096 RESID 137 (P): CA 62.327 62.327 62.506 -0.179 RESID 137 (P): CB 32.269 32.269 32.370 -0.101 RESID 138 (I): N 122.521 122.521 120.562 1.959 RESID 138 (I): HA 4.148 4.148 4.018 0.130 RESID 138 (I): CA 60.916 60.916 60.612 0.304 RESID 138 (I): CB 36.234 36.234 38.434 -2.200 RESID 138 (I): H 8.603 8.603 8.058 0.545 RESID 139 (I): N 126.683 126.683 126.119 0.564 RESID 139 (I): HA 3.927 3.927 3.738 0.189 RESID 139 (I): CA 58.700 58.700 58.789 -0.089 RESID 139 (I): CB 39.345 39.345 40.584 -1.239 RESID 139 (I): H 6.514 6.514 8.026 -1.512 RESID 140 (H): N 121.997 121.997 123.173 -1.176 RESID 140 (H): HA 4.918 4.918 4.463 0.455 RESID 140 (H): CA 54.065 54.065 55.018 -0.953 RESID 140 (H): CB 29.466 29.466 27.548 1.918 RESID 140 (H): H 8.203 8.203 7.451 0.752 RESID 141 (F): N 124.334 124.334 122.602 1.732 RESID 141 (F): HA 4.348 4.348 4.342 0.006 RESID 141 (F): CA 59.251 59.251 59.780 -0.529 RESID 141 (F): CB 41.448 41.448 39.454 1.994 RESID 141 (F): H 10.160 10.160 7.798 2.362 RESID 142 (G): N 108.368 108.368 104.480 3.888 RESID 142 (G): CA 45.516 45.516 45.354 0.162 RESID 142 (G): H 8.984 8.984 8.604 0.380 RESID 143 (S): N 111.819 111.819 114.680 -2.861 RESID 143 (S): HA 4.810 4.810 4.539 0.271 RESID 143 (S): CA 56.498 56.498 56.879 -0.381 RESID 143 (S): CB 65.964 65.964 64.436 1.528 RESID 143 (S): H 7.334 7.334 7.280 0.054 RESID 144 (D): N 124.249 124.249 123.351 0.898 RESID 144 (D): HA 4.500 4.500 4.397 0.103 RESID 144 (D): CA 57.493 57.493 57.536 -0.043 RESID 144 (D): CB 40.664 40.664 40.959 -0.295 RESID 144 (D): H 9.014 9.014 8.633 0.381 RESID 145 (Y): N 118.991 118.991 115.597 3.394 RESID 145 (Y): HA 4.196 4.196 4.448 -0.252 RESID 145 (Y): CA 61.351 61.351 59.746 1.605 RESID 145 (Y): CB 38.075 38.075 37.361 0.714 RESID 145 (Y): H 8.551 8.551 7.831 0.720 RESID 146 (E): N 119.217 119.217 120.033 -0.816 RESID 146 (E): HA 3.563 3.563 4.408 -0.845 RESID 146 (E): CA 59.921 59.921 59.255 0.666 RESID 146 (E): CB 30.297 30.297 29.597 0.700 RESID 146 (E): H 7.741 7.741 7.526 0.215 RESID 147 (D): N 119.565 119.565 121.574 -2.009 RESID 147 (D): HA 4.498 4.498 4.613 -0.115 RESID 147 (D): CA 58.185 58.185 57.507 0.678 RESID 147 (D): CB 40.598 40.598 40.996 -0.398 RESID 147 (D): H 8.139 8.139 8.285 -0.146 RESID 148 (R): N 120.296 120.296 118.735 1.561 RESID 148 (R): HA 4.004 4.004 4.046 -0.042 RESID 148 (R): CA 59.393 59.393 58.975 0.418 RESID 148 (R): CB 29.910 29.910 29.797 0.113 RESID 148 (R): H 8.181 8.181 8.507 -0.326 RESID 149 (Y): N 121.152 121.152 122.080 -0.928 RESID 149 (Y): HA 3.819 3.819 4.475 -0.656 RESID 149 (Y): CA 62.195 62.195 59.277 2.918 RESID 149 (Y): CB 37.808 37.808 38.328 -0.520 RESID 149 (Y): H 8.333 8.333 7.653 0.680 RESID 150 (Y): N 120.365 120.365 121.748 -1.383 RESID 150 (Y): HA 4.122 4.122 3.428 0.694 RESID 150 (Y): CA 62.969 62.969 60.693 2.276 RESID 150 (Y): CB 38.207 38.207 38.073 0.134 RESID 150 (Y): H 8.942 8.942 8.182 0.760 RESID 151 (R): N 117.982 117.982 116.600 1.382 RESID 151 (R): HA 3.938 3.938 3.433 0.505 RESID 151 (R): CA 59.940 59.940 58.691 1.250 RESID 151 (R): CB 29.731 29.731 29.637 0.094 RESID 151 (R): H 7.938 7.938 7.727 0.211 RESID 152 (E): N 116.389 116.389 118.550 -2.161 RESID 152 (E): HA 4.059 4.059 3.981 0.078 RESID 152 (E): CA 57.990 57.990 58.912 -0.922 RESID 152 (E): CB 29.915 29.915 29.352 0.563 RESID 152 (E): H 8.068 8.068 7.703 0.365 RESID 153 (N): N 114.690 114.690 115.771 -1.081 RESID 153 (N): HA 4.406 4.406 4.386 0.020 RESID 153 (N): CA 54.814 54.814 53.807 1.007 RESID 153 (N): CB 41.178 41.178 37.911 3.267 RESID 153 (N): H 7.525 7.525 7.386 0.139 RESID 154 (M): N 119.058 119.058 120.994 -1.936 RESID 154 (M): HA 3.417 3.417 3.650 -0.233 RESID 154 (M): CA 59.193 59.193 58.612 0.581 RESID 154 (M): CB 30.258 30.258 31.749 -1.491 RESID 154 (M): H 7.993 7.993 7.304 0.689 RESID 155 (H): N 116.083 116.083 117.744 -1.661 RESID 155 (H): HA 4.208 4.208 4.310 -0.102 RESID 155 (H): CA 57.382 57.382 58.875 -1.493 RESID 155 (H): CB 28.955 28.955 29.942 -0.987 RESID 155 (H): H 7.988 7.988 7.684 0.304 RESID 156 (R): N 118.993 118.993 116.618 2.375 RESID 156 (R): HA 4.133 4.133 4.419 -0.286 RESID 156 (R): CA 56.135 56.135 56.449 -0.314 RESID 156 (R): CB 30.521 30.521 30.587 -0.066 RESID 156 (R): H 7.488 7.488 7.523 -0.035 RESID 157 (Y): N 121.321 121.321 119.971 1.350 RESID 157 (Y): HA 4.991 4.991 4.801 0.190 RESID 157 (Y): CA 52.644 52.644 53.874 -1.230 RESID 157 (Y): CB 34.873 34.873 38.049 -3.176 RESID 157 (Y): H 7.433 7.433 7.436 -0.003 RESID 158 (P): HA 4.338 4.338 4.444 -0.106 RESID 158 (P): CA 63.651 63.651 62.722 0.929 RESID 158 (P): CB 32.005 32.005 33.045 -1.040 RESID 159 (N): N 116.696 116.696 116.504 0.192 RESID 159 (N): HA 4.690 4.690 4.579 0.111 RESID 159 (N): CA 51.997 51.997 53.794 -1.797 RESID 159 (N): CB 38.375 38.375 39.313 -0.938 RESID 159 (N): H 8.673 8.673 8.570 0.103 RESID 160 (Q): N 114.313 114.313 117.381 -3.068 RESID 160 (Q): HA 4.523 4.523 4.654 -0.131 RESID 160 (Q): CA 54.286 54.286 54.453 -0.167 RESID 160 (Q): CB 32.975 32.975 32.603 0.372 RESID 160 (Q): H 7.319 7.319 7.726 -0.407 RESID 161 (V): N 112.569 112.569 115.858 -3.289 RESID 161 (V): HA 4.927 4.927 4.486 0.441 RESID 161 (V): CA 58.651 58.651 60.411 -1.760 RESID 161 (V): CB 33.812 33.812 33.937 -0.125 RESID 161 (V): H 8.477 8.477 8.191 0.286 RESID 162 (Y): N 121.525 121.525 124.657 -3.132 RESID 162 (Y): HA 5.507 5.507 5.414 0.093 RESID 162 (Y): CA 57.133 57.133 56.143 0.990 RESID 162 (Y): CB 41.970 41.970 41.670 0.300 RESID 162 (Y): H 8.490 8.490 8.515 -0.025 RESID 163 (Y): N 111.081 111.081 119.646 -8.565 RESID 163 (Y): HA 4.758 4.758 5.197 -0.439 RESID 163 (Y): CA 55.367 55.367 56.769 -1.402 RESID 163 (Y): CB 40.401 40.401 40.079 0.322 RESID 163 (Y): H 8.593 8.593 8.732 -0.139 RESID 165 (P): HA 4.490 4.490 4.476 0.014 RESID 165 (P): CA 62.967 62.967 63.478 -0.511 RESID 165 (P): CB 32.372 32.372 32.587 -0.214 RESID 166 (M): N 121.408 121.408 118.331 3.077 RESID 166 (M): HA 4.438 4.438 3.811 0.627 RESID 166 (M): CA 57.081 57.081 54.984 2.097 RESID 166 (M): CB 32.165 32.165 31.030 1.135 RESID 166 (M): H 9.013 9.013 8.274 0.739 RESID 167 (D): N 119.933 119.933 120.835 -0.902 RESID 167 (D): HA 4.754 4.754 4.801 -0.047 RESID 167 (D): CA 52.485 52.485 53.679 -1.194 RESID 167 (D): CB 38.802 38.802 42.016 -3.214 RESID 167 (D): H 8.176 8.176 7.906 0.270 RESID 168 (E): N 116.934 116.934 121.785 -4.851 RESID 168 (E): HA 4.308 4.308 3.819 0.489 RESID 168 (E): CA 58.638 58.638 58.920 -0.282 RESID 168 (E): CB 29.185 29.185 28.988 0.197 RESID 168 (E): H 8.332 8.332 8.735 -0.403 RESID 170 (S): N 116.603 116.603 116.980 -0.377 RESID 170 (S): HA 4.374 4.374 4.462 -0.088 RESID 170 (S): CA 58.475 58.475 58.565 -0.090 RESID 170 (S): CB 63.677 63.677 61.929 1.748 RESID 170 (S): H 8.560 8.560 8.113 0.447 RESID 172 (Q): N 120.404 120.404 120.173 0.231 RESID 172 (Q): HA 4.750 4.750 4.748 0.002 RESID 172 (Q): CA 59.899 59.899 54.682 5.217 RESID 172 (Q): CB 29.023 29.023 32.487 -3.465 RESID 172 (Q): H 8.635 8.635 7.635 1.000 RESID 173 (N): N 116.470 116.470 122.161 -5.691 RESID 173 (N): HA 4.237 4.237 4.079 0.158 RESID 173 (N): CA 56.470 56.470 55.915 0.555 RESID 173 (N): CB 37.812 37.812 38.136 -0.324 RESID 173 (N): H 8.352 8.352 8.996 -0.644 RESID 174 (N): N 118.500 118.500 119.265 -0.765 RESID 174 (N): HA 4.534 4.534 4.318 0.216 RESID 174 (N): CA 55.905 55.905 55.221 0.684 RESID 174 (N): CB 37.760 37.760 38.006 -0.246 RESID 174 (N): H 8.602 8.602 8.368 0.234 RESID 175 (F): CB 39.641 39.641 38.321 1.321 RESID 176 (V): N 120.134 120.134 120.798 -0.664 RESID 176 (V): HA 3.564 3.564 2.558 1.006 RESID 176 (V): CA 67.737 67.737 65.588 2.149 RESID 176 (V): CB 31.951 31.951 30.788 1.163 RESID 176 (V): H 9.002 9.002 7.315 1.687 RESID 177 (H): N 117.217 117.217 118.153 -0.936 RESID 177 (H): HA 4.304 4.304 4.131 0.173 RESID 177 (H): CA 59.781 59.781 58.681 1.100 RESID 177 (H): CB 28.264 28.264 29.801 -1.537 RESID 177 (H): H 8.330 8.330 7.691 0.639 RESID 178 (D): N 118.497 118.497 119.402 -0.905 RESID 178 (D): HA 4.500 4.500 4.605 -0.105 RESID 178 (D): CA 57.423 57.423 56.323 1.100 RESID 178 (D): CB 41.792 41.792 41.231 0.561 RESID 178 (D): H 7.696 7.696 7.871 -0.175 RESID 179 (C): N 119.012 119.012 120.353 -1.341 RESID 179 (C): HA 4.753 4.753 4.301 0.452 RESID 179 (C): CA 58.466 58.466 62.433 -3.967 RESID 179 (C): CB 40.758 40.758 25.634 15.124 RESID 179 (C): H 8.037 8.037 7.684 0.353 RESID 180 (V): N 125.063 125.063 120.664 4.399 RESID 180 (V): HA 3.667 3.667 3.604 0.063 RESID 180 (V): CA 66.293 66.293 66.924 -0.631 RESID 180 (V): CB 32.028 32.028 31.957 0.071 RESID 180 (V): H 9.212 9.212 8.658 0.554 RESID 181 (N): N 116.153 116.153 119.070 -2.917 RESID 181 (N): HA 4.311 4.311 4.451 -0.140 RESID 181 (N): CA 56.622 56.622 56.286 0.336 RESID 181 (N): CB 38.749 38.749 38.200 0.549 RESID 181 (N): H 7.626 7.626 7.448 0.178 RESID 182 (I): N 118.637 118.637 119.900 -1.263 RESID 182 (I): HA 3.787 3.787 3.725 0.062 RESID 182 (I): CA 62.078 62.078 64.022 -1.944 RESID 182 (I): CB 36.535 36.535 36.444 0.091 RESID 182 (I): H 8.610 8.610 8.666 -0.056 RESID 183 (T): N 118.229 118.229 117.692 0.537 RESID 183 (T): HA 4.097 4.097 4.045 0.053 RESID 183 (T): CA 68.834 68.834 67.332 1.502 RESID 183 (T): CB 68.258 68.258 68.785 -0.527 RESID 183 (T): H 8.140 8.140 8.130 0.010 RESID 184 (I): N 120.906 120.906 121.282 -0.376 RESID 184 (I): HA 3.666 3.666 3.917 -0.251 RESID 184 (I): CA 66.259 66.259 63.324 2.935 RESID 184 (I): CB 36.824 36.824 37.916 -1.092 RESID 184 (I): H 8.450 8.450 7.838 0.612 RESID 185 (K): N 123.208 123.208 121.592 1.616 RESID 185 (K): HA 4.067 4.067 3.841 0.226 RESID 185 (K): CA 59.987 59.987 60.261 -0.274 RESID 185 (K): CB 32.119 32.119 32.150 -0.031 RESID 185 (K): H 8.067 8.067 8.494 -0.427 RESID 186 (Q): N 116.879 116.879 118.107 -1.228 RESID 186 (Q): HA 4.059 4.059 3.998 0.061 RESID 186 (Q): CA 58.010 58.010 58.844 -0.834 RESID 186 (Q): CB 27.982 27.982 28.248 -0.266 RESID 186 (Q): H 8.493 8.493 8.413 0.080 RESID 187 (H): N 119.676 119.676 121.728 -2.052 RESID 187 (H): HA 4.579 4.579 4.467 0.112 RESID 187 (H): CA 59.465 59.465 59.292 0.173 RESID 187 (H): CB 31.628 31.628 29.858 1.770 RESID 187 (H): H 8.435 8.435 7.683 0.752 RESID 188 (T): N 114.500 114.500 115.075 -0.575 RESID 188 (T): HA 4.090 4.090 3.685 0.405 RESID 188 (T): CA 66.210 66.210 66.226 -0.016 RESID 188 (T): CB 68.800 68.800 68.564 0.237 RESID 188 (T): H 8.440 8.440 8.255 0.185 RESID 189 (V): N 122.934 122.934 120.781 2.153 RESID 189 (V): HA 3.838 3.838 3.750 0.088 RESID 189 (V): CA 65.832 65.832 65.421 0.411 RESID 189 (V): CB 31.897 31.897 31.799 0.098 RESID 189 (V): H 8.057 8.057 7.843 0.214 RESID 190 (T): N 115.101 115.101 112.558 2.543 RESID 190 (T): HA 4.140 4.140 4.058 0.082 RESID 190 (T): CA 64.907 64.907 65.871 -0.964 RESID 190 (T): CB 69.041 69.041 68.573 0.468 RESID 190 (T): H 8.131 8.131 7.695 0.436 RESID 191 (T): N 114.546 114.546 118.901 -4.355 RESID 191 (T): HA 4.092 4.092 3.916 0.176 RESID 191 (T): CA 64.801 64.801 67.659 -2.858 RESID 191 (T): CB 69.145 69.145 68.511 0.634 RESID 191 (T): H 8.011 8.011 7.982 0.029 RESID 192 (T): N 117.876 117.876 112.976 4.900 RESID 192 (T): HA 4.373 4.373 4.699 -0.326 RESID 192 (T): CA 64.935 64.935 64.968 -0.033 RESID 192 (T): CB 69.043 69.043 68.580 0.463 RESID 192 (T): H 8.224 8.224 7.605 0.619 RESID 193 (T): N 116.232 116.232 118.106 -1.874 RESID 193 (T): HA 4.204 4.204 4.100 0.104 RESID 193 (T): CA 64.311 64.311 65.615 -1.304 RESID 193 (T): CB 68.981 68.981 68.644 0.337 RESID 193 (T): H 7.805 7.805 7.512 0.293 RESID 194 (K): N 119.843 119.843 118.471 1.372 RESID 194 (K): HA 4.384 4.384 4.398 -0.014 RESID 194 (K): CA 56.220 56.220 55.398 0.822 RESID 194 (K): CB 32.527 32.527 32.521 0.006 RESID 194 (K): H 7.504 7.504 7.745 -0.241 RESID 195 (G): N 107.946 107.946 107.837 0.109 RESID 195 (G): CA 45.431 45.431 45.328 0.103 RESID 195 (G): H 7.924 7.924 7.642 0.282 RESID 196 (E): N 120.063 120.063 120.042 0.021 RESID 196 (E): HA 4.255 4.255 4.663 -0.408 RESID 196 (E): CA 55.597 55.597 54.679 0.918 RESID 196 (E): CB 31.073 31.073 32.689 -1.616 RESID 196 (E): H 7.465 7.465 8.321 -0.856 RESID 197 (N): N 119.350 119.350 118.642 0.708 RESID 197 (N): HA 4.657 4.657 5.080 -0.423 RESID 197 (N): CA 52.673 52.673 53.217 -0.544 RESID 197 (N): CB 40.827 40.827 40.033 0.794 RESID 197 (N): H 8.458 8.458 8.532 -0.074 RESID 198 (F): N 121.688 121.688 120.198 1.490 RESID 198 (F): HA 5.317 5.317 4.856 0.461 RESID 198 (F): CA 56.571 56.571 56.689 -0.118 RESID 198 (F): CB 40.093 40.093 42.607 -2.514 RESID 198 (F): H 8.709 8.709 8.483 0.226 RESID 199 (T): N 115.904 115.904 115.470 0.434 RESID 199 (T): HA 4.624 4.624 4.581 0.043 RESID 199 (T): CA 60.343 60.343 61.025 -0.682 RESID 199 (T): CB 72.033 72.033 70.489 1.544 RESID 199 (T): H 9.547 9.547 8.931 0.616 RESID 200 (E): N 119.988 119.988 121.279 -1.291 RESID 200 (E): HA 4.067 4.067 3.987 0.080 RESID 200 (E): CA 60.027 60.027 59.920 0.107 RESID 200 (E): CB 28.976 28.976 28.765 0.211 RESID 200 (E): H 9.132 9.132 8.921 0.211 RESID 201 (T): N 116.221 116.221 116.280 -0.059 RESID 201 (T): HA 3.796 3.796 4.074 -0.278 RESID 201 (T): CA 66.781 66.781 66.509 0.272 RESID 201 (T): CB 68.581 68.581 68.488 0.093 RESID 201 (T): H 7.934 7.934 8.125 -0.191 RESID 202 (D): N 120.001 120.001 123.137 -3.136 RESID 202 (D): HA 4.598 4.598 4.621 -0.023 RESID 202 (D): CA 57.984 57.984 58.319 -0.335 RESID 202 (D): CB 41.756 41.756 41.191 0.564 RESID 202 (D): H 7.503 7.503 8.051 -0.548 RESID 203 (V): N 119.529 119.529 119.960 -0.431 RESID 203 (V): HA 3.279 3.279 3.494 -0.215 RESID 203 (V): CA 67.817 67.817 66.553 1.264 RESID 203 (V): CB 31.528 31.528 31.705 -0.177 RESID 203 (V): H 8.209 8.209 7.775 0.434 RESID 204 (K): N 119.051 119.051 120.152 -1.101 RESID 204 (K): HA 4.082 4.082 4.134 -0.052 RESID 204 (K): CA 59.268 59.268 59.513 -0.245 RESID 204 (K): CB 31.979 31.979 32.605 -0.626 RESID 204 (K): H 7.714 7.714 8.111 -0.397 RESID 205 (M): N 118.581 118.581 117.186 1.395 RESID 205 (M): HA 4.167 4.167 4.449 -0.282 RESID 205 (M): CA 59.984 59.984 58.643 1.341 RESID 205 (M): CB 32.933 32.933 33.222 -0.289 RESID 205 (M): H 8.182 8.182 8.252 -0.070 RESID 206 (M): N 118.259 118.259 117.714 0.545 RESID 206 (M): HA 3.561 3.561 4.062 -0.501 RESID 206 (M): CA 59.967 59.967 58.453 1.514 RESID 206 (M): CB 33.824 33.824 31.745 2.079 RESID 206 (M): H 8.691 8.691 7.940 0.751 RESID 207 (E): N 118.878 118.878 120.235 -1.357 RESID 207 (E): HA 3.658 3.658 3.899 -0.241 RESID 207 (E): CA 60.702 60.702 59.443 1.259 RESID 207 (E): CB 29.000 29.000 29.313 -0.313 RESID 207 (E): H 8.544 8.544 8.085 0.459 RESID 208 (R): N 116.694 116.694 117.804 -1.110 RESID 208 (R): HA 4.228 4.228 4.055 0.173 RESID 208 (R): CA 58.554 58.554 58.892 -0.338 RESID 208 (R): CB 30.136 30.136 29.706 0.430 RESID 208 (R): H 7.289 7.289 7.756 -0.467 RESID 209 (V): N 119.035 119.035 116.213 2.822 RESID 209 (V): HA 3.837 3.837 3.979 -0.142 RESID 209 (V): CA 65.766 65.766 65.335 0.431 RESID 209 (V): CB 32.213 32.213 31.453 0.760 RESID 209 (V): H 8.279 8.279 7.300 0.979 RESID 210 (V): N 121.668 121.668 115.642 6.026 RESID 210 (V): HA 3.597 3.597 3.757 -0.160 RESID 210 (V): CA 66.639 66.639 65.806 0.832 RESID 210 (V): CB 31.097 31.097 31.144 -0.047 RESID 210 (V): H 9.183 9.183 7.566 1.617 RESID 211 (E): N 120.770 120.770 120.519 0.251 RESID 211 (E): HA 3.603 3.603 3.839 -0.236 RESID 211 (E): CA 61.132 61.132 60.298 0.834 RESID 211 (E): CB 29.153 29.153 29.189 -0.036 RESID 211 (E): H 8.041 8.041 7.782 0.259 RESID 212 (Q): N 114.580 114.580 117.285 -2.705 RESID 212 (Q): HA 3.662 3.662 4.134 -0.472 RESID 212 (Q): CA 58.509 58.509 57.924 0.585 RESID 212 (Q): CB 27.824 27.824 27.936 -0.112 RESID 212 (Q): H 7.096 7.096 7.964 -0.868 RESID 213 (M): N 119.748 119.748 121.238 -1.490 RESID 213 (M): HA 4.167 4.167 4.232 -0.065 RESID 213 (M): CA 59.928 59.928 59.135 0.793 RESID 213 (M): CB 34.529 34.529 32.730 1.799 RESID 213 (M): H 8.145 8.145 7.722 0.423 RESID 214 (C): N 119.538 119.538 119.428 0.110 RESID 214 (C): HA 4.427 4.427 4.195 0.232 RESID 214 (C): CA 59.838 59.838 62.240 -2.402 RESID 214 (C): CB 41.798 41.798 25.682 16.116 RESID 214 (C): H 9.275 9.275 8.280 0.995 RESID 215 (I): N 123.982 123.982 120.820 3.162 RESID 215 (I): HA 3.579 3.579 3.795 -0.216 RESID 215 (I): CA 66.649 66.649 65.441 1.208 RESID 215 (I): CB 38.152 38.152 37.958 0.194 RESID 215 (I): H 8.434 8.434 7.844 0.590 RESID 216 (T): N 118.728 118.728 116.728 2.000 RESID 216 (T): HA 3.835 3.835 3.914 -0.079 RESID 216 (T): CA 67.425 67.425 67.055 0.370 RESID 216 (T): CB 68.035 68.035 68.528 -0.493 RESID 216 (T): H 8.097 8.097 8.006 0.091 RESID 217 (Q): N 122.368 122.368 120.138 2.230 RESID 217 (Q): HA 3.662 3.662 4.111 -0.449 RESID 217 (Q): CA 58.462 58.462 58.370 0.092 RESID 217 (Q): CB 28.075 28.075 28.386 -0.311 RESID 217 (Q): H 8.637 8.637 7.680 0.957 RESID 218 (Y): N 121.512 121.512 122.678 -1.166 RESID 218 (Y): HA 2.929 2.929 3.942 -1.013 RESID 218 (Y): CA 61.904 61.904 61.763 0.141 RESID 218 (Y): CB 37.075 37.075 38.365 -1.290 RESID 218 (Y): H 8.705 8.705 9.036 -0.331 RESID 219 (K): N 120.801 120.801 117.843 2.958 RESID 219 (K): HA 3.667 3.667 3.708 -0.041 RESID 219 (K): CA 60.001 60.001 57.370 2.631 RESID 219 (K): CB 31.732 31.732 31.653 0.079 RESID 219 (K): H 8.232 8.232 8.375 -0.143 RESID 220 (R): HA 3.978 3.978 3.946 0.032 RESID 220 (R): CA 59.013 59.013 59.326 -0.313 RESID 220 (R): CB 30.028 30.028 30.250 -0.222 RESID 221 (E): N 119.690 119.690 117.682 2.008 RESID 221 (E): HA 4.035 4.035 4.110 -0.075 RESID 221 (E): CA 58.006 58.006 58.901 -0.895 RESID 221 (E): CB 29.270 29.270 29.795 -0.525 RESID 221 (E): H 8.521 8.521 8.184 0.337 RESID 222 (S): N 115.963 115.963 115.323 0.640 RESID 222 (S): HA 3.884 3.884 3.825 0.059 RESID 222 (S): CA 61.500 61.500 61.139 0.361 RESID 222 (S): CB 62.207 62.207 62.170 0.036 RESID 222 (S): H 8.543 8.543 8.177 0.366 RESID 223 (Q): N 120.695 120.695 120.825 -0.130 RESID 223 (Q): HA 4.152 4.152 3.624 0.528 RESID 223 (Q): CA 58.646 58.646 58.084 0.562 RESID 223 (Q): CB 28.299 28.299 28.165 0.134 RESID 223 (Q): H 7.486 7.486 7.428 0.058 RESID 224 (A): N 120.905 120.905 121.353 -0.448 RESID 224 (A): HA 4.169 4.169 4.082 0.087 RESID 224 (A): CA 54.404 54.404 54.638 -0.234 RESID 224 (A): CB 18.233 18.233 18.174 0.059 RESID 224 (A): H 7.497 7.497 7.363 0.134 RESID 225 (Y): N 119.969 119.969 120.186 -0.217 RESID 225 (Y): HA 4.080 4.080 4.192 -0.112 RESID 225 (Y): CA 61.060 61.060 61.196 -0.136 RESID 225 (Y): CB 39.008 39.008 38.729 0.279 RESID 225 (Y): H 8.215 8.215 7.461 0.754 RESID 226 (Y): N 117.988 117.988 117.686 0.302 RESID 226 (Y): HA 4.319 4.319 4.057 0.262 RESID 226 (Y): CA 59.543 59.543 58.696 0.847 RESID 226 (Y): CB 37.769 37.769 36.591 1.178 RESID 226 (Y): H 8.022 8.022 8.549 -0.527 RESID 227 (Q): N 118.911 118.911 118.714 0.197 RESID 227 (Q): HA 4.189 4.189 4.087 0.102 RESID 227 (Q): CA 57.002 57.002 58.175 -1.173 RESID 227 (Q): CB 28.740 28.740 27.731 1.009 RESID 227 (Q): H 7.838 7.838 7.615 0.223 RESID 228 (R): N 119.910 119.910 118.928 0.982 RESID 228 (R): HA 4.207 4.207 4.149 0.058 RESID 228 (R): CA 57.338 57.338 57.200 0.138 RESID 228 (R): CB 30.390 30.390 29.927 0.463 RESID 228 (R): H 7.862 7.862 7.859 0.003 RESID 229 (G): N 108.627 108.627 105.092 3.535 RESID 229 (G): CA 45.477 45.477 44.967 0.510 RESID 229 (G): H 8.092 8.092 7.619 0.473 RESID 230 (S): N 115.141 115.141 115.932 -0.791 RESID 230 (S): HA 4.330 4.330 4.645 -0.315 RESID 230 (S): CA 58.650 58.650 57.829 0.821 RESID 230 (S): CB 63.641 63.641 63.815 -0.174 RESID 230 (S): H 8.050 8.050 7.702 0.348 N HA C CA CB H RESID 92 (G): 3.766 ----- ----- 0.387 ----- 0.451 RESID 93 (G): -0.607 ----- ----- 0.452 ----- -0.168 RESID 94 (G): 0.486 ----- ----- 0.382 ----- 0.479 RESID 95 (T): 1.352 -0.204 ----- 0.558 -0.101 0.085 RESID 96 (H): 2.022 -0.365 ----- -0.162 -1.802 -0.768 RESID 97 (S): -2.187 -0.361 ----- 1.407 -3.272 0.233 RESID 98 (Q): 2.014 -0.330 ----- 0.344 -2.645 -0.558 RESID 99 (W): -3.806 -0.501 ----- 0.011 -1.800 -0.790 RESID 100 (N): 0.028 0.365 ----- 1.052 -1.778 0.624 RESID 101 (K): 2.575 0.486 ----- -0.591 0.391 -0.113 RESID 102 (P): ----- 0.033 ----- -0.414 -0.208 ----- RESID 103 (S): 2.742 -0.287 ----- 0.539 -0.767 0.607 RESID 104 (K): 1.878 -0.171 ----- 0.109 -0.193 -0.054 RESID 105 (P): ----- -0.247 ----- 0.305 -0.159 ----- RESID 106 (K): 3.407 -0.429 ----- 0.867 -2.203 -0.133 RESID 107 (T): 0.906 -0.457 ----- 0.160 -0.797 -0.400 RESID 108 (N): -1.451 -0.180 ----- -0.132 -1.824 -0.133 RESID 109 (M): 4.427 -0.253 ----- -0.710 -1.114 0.184 RESID 110 (K): 3.332 -0.097 ----- 0.922 -0.988 0.860 RESID 111 (H): 2.676 -0.147 ----- -0.172 -2.038 0.173 RESID 112 (M): 2.815 -0.913 ----- 0.659 -3.523 -0.628 RESID 113 (A): 2.523 -0.399 ----- 0.653 -0.813 -0.370 RESID 114 (G): 1.439 ----- ----- 0.183 ----- 0.180 RESID 115 (A): 2.548 0.206 ----- -0.526 -0.030 0.011 RESID 116 (A): 2.388 -0.122 ----- 0.766 -1.028 0.721 RESID 117 (A): -0.346 -0.478 ----- 0.249 -0.205 -0.158 RESID 118 (A): -0.505 -0.319 ----- 0.777 -1.041 0.108 RESID 119 (G): 0.688 ----- ----- 0.055 ----- -0.178 RESID 120 (A): -0.954 -0.261 ----- -0.344 0.192 0.187 RESID 121 (V): 4.663 0.321 ----- -0.804 2.908 -0.505 RESID 122 (V): 2.438 0.120 ----- -1.291 0.333 0.817 RESID 123 (G): -0.619 ----- ----- 0.043 ----- -0.292 RESID 124 (G): 1.241 ----- ----- 0.180 ----- -0.107 RESID 125 (L): 0.151 0.322 ----- -1.508 0.182 0.438 RESID 126 (G): 3.652 ----- ----- 0.835 ----- 0.247 RESID 127 (G): -0.520 ----- ----- -0.390 ----- 0.410 RESID 128 (Y): -3.275 -0.085 ----- 1.331 -0.805 -0.502 RESID 129 (M): 4.425 -0.207 ----- -0.364 -1.551 0.208 RESID 130 (L): 6.154 -0.690 ----- 0.210 -0.473 -0.181 RESID 131 (G): 6.821 ----- ----- -0.270 ----- 0.624 RESID 132 (S): -3.623 -0.029 ----- -0.468 -0.385 -0.030 RESID 133 (A): 2.284 -0.189 ----- 0.970 -2.371 0.606 RESID 134 (M): -1.057 -0.123 ----- -0.493 0.711 0.154 RESID 135 (S): -0.594 -0.149 ----- 0.389 -0.789 -0.022 RESID 136 (R): 3.574 -0.273 ----- 1.865 0.080 -0.005 RESID 137 (P): ----- -0.096 ----- -0.179 -0.101 ----- RESID 138 (I): 1.959 0.130 ----- 0.304 -2.200 0.545 RESID 139 (I): 0.564 0.189 ----- -0.089 -1.239 -1.512 RESID 140 (H): -1.176 0.455 ----- -0.953 1.918 0.752 RESID 141 (F): 1.732 0.006 ----- -0.529 1.994 2.362 RESID 142 (G): 3.888 ----- ----- 0.162 ----- 0.380 RESID 143 (S): -2.861 0.271 ----- -0.381 1.528 0.054 RESID 144 (D): 0.898 0.103 ----- -0.043 -0.295 0.381 RESID 145 (Y): 3.394 -0.252 ----- 1.605 0.714 0.720 RESID 146 (E): -0.816 -0.845 ----- 0.666 0.700 0.215 RESID 147 (D): -2.009 -0.115 ----- 0.678 -0.398 -0.146 RESID 148 (R): 1.561 -0.042 ----- 0.418 0.113 -0.326 RESID 149 (Y): -0.928 -0.656 ----- 2.918 -0.520 0.680 RESID 150 (Y): -1.383 0.694 ----- 2.276 0.134 0.760 RESID 151 (R): 1.382 0.505 ----- 1.250 0.094 0.211 RESID 152 (E): -2.161 0.078 ----- -0.922 0.563 0.365 RESID 153 (N): -1.081 0.020 ----- 1.007 3.267 0.139 RESID 154 (M): -1.936 -0.233 ----- 0.581 -1.491 0.689 RESID 155 (H): -1.661 -0.102 ----- -1.493 -0.987 0.304 RESID 156 (R): 2.375 -0.286 ----- -0.314 -0.066 -0.035 RESID 157 (Y): 1.350 0.190 ----- -1.230 -3.176 -0.003 RESID 158 (P): ----- -0.106 ----- 0.929 -1.040 ----- RESID 159 (N): 0.192 0.111 ----- -1.797 -0.938 0.103 RESID 160 (Q): -3.068 -0.131 ----- -0.167 0.372 -0.407 RESID 161 (V): -3.289 0.441 ----- -1.760 -0.125 0.286 RESID 162 (Y): -3.132 0.093 ----- 0.990 0.300 -0.025 RESID 163 (Y): -8.565 -0.439 ----- -1.402 0.322 -0.139 RESID 165 (P): ----- 0.014 ----- -0.511 -0.214 ----- RESID 166 (M): 3.077 0.627 ----- 2.097 1.135 0.739 RESID 167 (D): -0.902 -0.047 ----- -1.194 -3.214 0.270 RESID 168 (E): -4.851 0.489 ----- -0.282 0.197 -0.403 RESID 170 (S): -0.377 -0.088 ----- -0.090 1.748 0.447 RESID 172 (Q): 0.231 0.002 ----- 5.217 -3.465 1.000 RESID 173 (N): -5.691 0.158 ----- 0.555 -0.324 -0.644 RESID 174 (N): -0.765 0.216 ----- 0.684 -0.246 0.234 RESID 175 (F): ----- ----- ----- ----- 1.321 ----- RESID 176 (V): -0.664 1.006 ----- 2.149 1.163 1.687 RESID 177 (H): -0.936 0.173 ----- 1.100 -1.537 0.639 RESID 178 (D): -0.905 -0.105 ----- 1.100 0.561 -0.175 RESID 179 (C): -1.341 0.452 ----- -3.967 15.124 0.353 RESID 180 (V): 4.399 0.063 ----- -0.631 0.071 0.554 RESID 181 (N): -2.917 -0.140 ----- 0.336 0.549 0.178 RESID 182 (I): -1.263 0.062 ----- -1.944 0.091 -0.056 RESID 183 (T): 0.537 0.053 ----- 1.502 -0.527 0.010 RESID 184 (I): -0.376 -0.251 ----- 2.935 -1.092 0.612 RESID 185 (K): 1.616 0.226 ----- -0.274 -0.031 -0.427 RESID 186 (Q): -1.228 0.061 ----- -0.834 -0.266 0.080 RESID 187 (H): -2.052 0.112 ----- 0.173 1.770 0.752 RESID 188 (T): -0.575 0.405 ----- -0.016 0.237 0.185 RESID 189 (V): 2.153 0.088 ----- 0.411 0.098 0.214 RESID 190 (T): 2.543 0.082 ----- -0.964 0.468 0.436 RESID 191 (T): -4.355 0.176 ----- -2.858 0.634 0.029 RESID 192 (T): 4.900 -0.326 ----- -0.033 0.463 0.619 RESID 193 (T): -1.874 0.104 ----- -1.304 0.337 0.293 RESID 194 (K): 1.372 -0.014 ----- 0.822 0.006 -0.241 RESID 195 (G): 0.109 ----- ----- 0.103 ----- 0.282 RESID 196 (E): 0.021 -0.408 ----- 0.918 -1.616 -0.856 RESID 197 (N): 0.708 -0.423 ----- -0.544 0.794 -0.074 RESID 198 (F): 1.490 0.461 ----- -0.118 -2.514 0.226 RESID 199 (T): 0.434 0.043 ----- -0.682 1.544 0.616 RESID 200 (E): -1.291 0.080 ----- 0.107 0.211 0.211 RESID 201 (T): -0.059 -0.278 ----- 0.272 0.093 -0.191 RESID 202 (D): -3.136 -0.023 ----- -0.335 0.564 -0.548 RESID 203 (V): -0.431 -0.215 ----- 1.264 -0.177 0.434 RESID 204 (K): -1.101 -0.052 ----- -0.245 -0.626 -0.397 RESID 205 (M): 1.395 -0.282 ----- 1.341 -0.289 -0.070 RESID 206 (M): 0.545 -0.501 ----- 1.514 2.079 0.751 RESID 207 (E): -1.357 -0.241 ----- 1.259 -0.313 0.459 RESID 208 (R): -1.110 0.173 ----- -0.338 0.430 -0.467 RESID 209 (V): 2.822 -0.142 ----- 0.431 0.760 0.979 RESID 210 (V): 6.026 -0.160 ----- 0.832 -0.047 1.617 RESID 211 (E): 0.251 -0.236 ----- 0.834 -0.036 0.259 RESID 212 (Q): -2.705 -0.472 ----- 0.585 -0.112 -0.868 RESID 213 (M): -1.490 -0.065 ----- 0.793 1.799 0.423 RESID 214 (C): 0.110 0.232 ----- -2.402 16.116 0.995 RESID 215 (I): 3.162 -0.216 ----- 1.208 0.194 0.590 RESID 216 (T): 2.000 -0.079 ----- 0.370 -0.493 0.091 RESID 217 (Q): 2.230 -0.449 ----- 0.092 -0.311 0.957 RESID 218 (Y): -1.166 -1.013 ----- 0.141 -1.290 -0.331 RESID 219 (K): 2.958 -0.041 ----- 2.631 0.079 -0.143 RESID 220 (R): ----- 0.032 ----- -0.313 -0.222 ----- RESID 221 (E): 2.008 -0.075 ----- -0.895 -0.525 0.337 RESID 222 (S): 0.640 0.059 ----- 0.361 0.036 0.366 RESID 223 (Q): -0.130 0.528 ----- 0.562 0.134 0.058 RESID 224 (A): -0.448 0.087 ----- -0.234 0.059 0.134 RESID 225 (Y): -0.217 -0.112 ----- -0.136 0.279 0.754 RESID 226 (Y): 0.302 0.262 ----- 0.847 1.178 -0.527 RESID 227 (Q): 0.197 0.102 ----- -1.173 1.009 0.223 RESID 228 (R): 0.982 0.058 ----- 0.138 0.463 0.003 RESID 229 (G): 3.535 ----- ----- 0.510 ----- 0.473 RESID 230 (S): -0.791 -0.315 ----- 0.821 -0.174 0.348 DATA CS_STAT_INFO N RMS: 2.493 ppm Count: 130 Average Difference: -0.406 +/- 2.470 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 149 Average Difference: 0.025 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.131 ppm Count: 136 Average Difference: -0.187 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 2.339 ppm Count: 124 Average Difference: -0.043 +/- 2.348 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 130 Average Difference: -0.177 +/- 0.520 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 91 (Q): N 119.729 119.729 118.782 0.947 RESID 91 (Q): HA 4.407 4.407 5.210 -0.803 RESID 91 (Q): CA 55.969 55.969 55.976 -0.007 RESID 91 (Q): CB 29.576 29.576 31.737 -2.161 RESID 91 (Q): H 8.267 8.267 9.942 -1.675 RESID 92 (G): N 110.081 110.081 107.807 2.274 RESID 92 (G): CA 45.115 45.115 45.558 -0.443 RESID 92 (G): H 8.515 8.515 9.272 -0.757 RESID 93 (G): N 108.748 108.748 108.138 0.610 RESID 93 (G): CA 45.228 45.228 44.250 0.978 RESID 93 (G): H 8.331 8.331 8.607 -0.276 RESID 94 (G): N 108.857 108.857 107.734 1.123 RESID 94 (G): CA 45.172 45.172 44.568 0.604 RESID 94 (G): H 8.362 8.362 8.491 -0.129 RESID 95 (T): N 113.538 113.538 112.249 1.289 RESID 95 (T): HA 4.282 4.282 4.433 -0.151 RESID 95 (T): CA 61.906 61.906 61.283 0.623 RESID 95 (T): CB 69.711 69.711 69.797 -0.086 RESID 95 (T): H 8.129 8.129 8.180 -0.051 RESID 96 (H): N 121.027 121.027 120.773 0.254 RESID 96 (H): HA 4.713 4.713 4.506 0.207 RESID 96 (H): CA 55.169 55.169 56.842 -1.673 RESID 96 (H): CB 29.575 29.575 30.095 -0.519 RESID 96 (H): H 8.497 8.497 8.682 -0.185 RESID 97 (S): N 117.031 117.031 116.360 0.671 RESID 97 (S): HA 4.405 4.405 4.513 -0.108 RESID 97 (S): CA 58.379 58.379 57.976 0.403 RESID 97 (S): CB 63.535 63.535 64.290 -0.755 RESID 97 (S): H 8.275 8.275 8.097 0.178 RESID 98 (Q): N 122.084 122.084 121.700 0.384 RESID 98 (Q): HA 4.279 4.279 4.467 -0.188 RESID 98 (Q): CA 55.970 55.970 55.602 0.368 RESID 98 (Q): CB 29.157 29.157 29.659 -0.502 RESID 98 (Q): H 8.462 8.462 8.601 -0.139 RESID 99 (W): N 121.630 121.630 123.606 -1.976 RESID 99 (W): HA 4.676 4.676 4.818 -0.142 RESID 99 (W): CA 57.046 57.046 56.726 0.320 RESID 99 (W): CB 29.440 29.440 30.844 -1.404 RESID 99 (W): H 8.086 8.086 8.392 -0.306 RESID 100 (N): N 120.591 120.591 121.534 -0.943 RESID 100 (N): HA 4.602 4.602 4.313 0.289 RESID 100 (N): CA 52.675 52.675 51.627 1.048 RESID 100 (N): CB 38.781 38.781 40.018 -1.237 RESID 100 (N): H 8.095 8.095 7.839 0.256 RESID 101 (K): N 122.656 122.656 120.809 1.847 RESID 101 (K): HA 4.435 4.435 4.107 0.328 RESID 101 (K): CA 54.139 54.139 54.358 -0.218 RESID 101 (K): CB 32.474 32.474 32.264 0.210 RESID 101 (K): H 7.985 7.985 8.090 -0.105 RESID 102 (P): HA 4.425 4.425 4.260 0.165 RESID 102 (P): CA 63.065 63.065 63.569 -0.504 RESID 102 (P): CB 32.056 32.056 31.754 0.302 RESID 103 (S): N 116.881 116.881 115.156 1.725 RESID 103 (S): HA 4.430 4.430 4.252 0.178 RESID 103 (S): CA 57.973 57.973 58.842 -0.869 RESID 103 (S): CB 63.669 63.669 63.265 0.404 RESID 103 (S): H 8.420 8.420 7.990 0.430 RESID 104 (K): N 124.163 124.163 120.916 3.247 RESID 104 (K): HA 4.620 4.620 4.584 0.036 RESID 104 (K): CA 54.160 54.160 54.748 -0.588 RESID 104 (K): CB 32.606 32.606 32.492 0.114 RESID 104 (K): H 8.321 8.321 8.382 -0.061 RESID 105 (P): HA 4.412 4.412 4.566 -0.154 RESID 105 (P): CA 63.012 63.012 62.614 0.398 RESID 105 (P): CB 32.152 32.152 32.209 -0.057 RESID 106 (K): N 122.072 122.072 120.016 2.056 RESID 106 (K): HA 4.338 4.338 4.328 0.010 RESID 106 (K): CA 56.299 56.299 56.478 -0.179 RESID 106 (K): CB 32.928 32.928 32.674 0.254 RESID 106 (K): H 8.516 8.516 8.321 0.195 RESID 107 (T): N 115.252 115.252 112.797 2.455 RESID 107 (T): HA 4.323 4.323 4.617 -0.294 RESID 107 (T): CA 61.523 61.523 60.718 0.805 RESID 107 (T): CB 69.778 69.778 70.897 -1.119 RESID 107 (T): H 8.133 8.133 8.435 -0.302 RESID 108 (N): N 121.344 121.344 122.101 -0.757 RESID 108 (N): HA 4.712 4.712 4.985 -0.273 RESID 108 (N): CA 53.019 53.019 53.416 -0.397 RESID 108 (N): CB 38.728 38.728 38.932 -0.204 RESID 108 (N): H 8.537 8.537 8.893 -0.356 RESID 109 (M): N 121.309 121.309 119.972 1.337 RESID 109 (M): HA 4.437 4.437 4.647 -0.210 RESID 109 (M): CA 55.446 55.446 54.848 0.598 RESID 109 (M): CB 32.809 32.809 35.580 -2.771 RESID 109 (M): H 8.346 8.346 7.844 0.502 RESID 110 (K): N 122.292 122.292 122.053 0.239 RESID 110 (K): HA 4.237 4.237 4.591 -0.354 RESID 110 (K): CA 56.394 56.394 55.759 0.635 RESID 110 (K): CB 32.923 32.923 34.261 -1.338 RESID 110 (K): H 8.300 8.300 8.510 -0.210 RESID 111 (H): N 120.193 120.193 123.243 -3.050 RESID 111 (H): HA 4.642 4.642 5.150 -0.508 RESID 111 (H): CA 55.391 55.391 55.038 0.353 RESID 111 (H): CB 29.501 29.501 32.590 -3.089 RESID 111 (H): H 8.406 8.406 8.487 -0.081 RESID 112 (M): N 122.529 122.529 119.429 3.100 RESID 112 (M): HA 4.464 4.464 5.327 -0.863 RESID 112 (M): CA 55.125 55.125 54.495 0.630 RESID 112 (M): CB 32.930 32.930 36.248 -3.318 RESID 112 (M): H 8.326 8.326 8.988 -0.662 RESID 113 (A): N 125.642 125.642 122.924 2.718 RESID 113 (A): HA 4.315 4.315 5.367 -1.052 RESID 113 (A): CA 52.521 52.521 51.695 0.826 RESID 113 (A): CB 19.181 19.181 21.223 -2.042 RESID 113 (A): H 8.370 8.370 9.542 -1.172 RESID 114 (G): N 108.473 108.473 107.689 0.784 RESID 114 (G): CA 45.175 45.175 45.794 -0.619 RESID 114 (G): H 8.373 8.373 10.017 -1.644 RESID 115 (A): N 123.872 123.872 123.763 0.109 RESID 115 (A): HA 4.316 4.316 5.398 -1.082 RESID 115 (A): CA 52.496 52.496 51.913 0.583 RESID 115 (A): CB 19.181 19.181 21.189 -2.008 RESID 115 (A): H 8.134 8.134 10.256 -2.122 RESID 116 (A): N 123.172 123.172 123.675 -0.503 RESID 116 (A): HA 4.287 4.287 5.103 -0.816 RESID 116 (A): CA 52.464 52.464 52.565 -0.101 RESID 116 (A): CB 19.180 19.180 19.551 -0.371 RESID 116 (A): H 8.268 8.268 10.279 -2.011 RESID 117 (A): N 123.253 123.253 123.805 -0.552 RESID 117 (A): HA 4.277 4.277 5.361 -1.084 RESID 117 (A): CA 52.383 52.383 52.120 0.263 RESID 117 (A): CB 19.156 19.156 20.825 -1.669 RESID 117 (A): H 8.169 8.169 10.233 -2.064 RESID 118 (A): N 123.225 123.225 123.153 0.072 RESID 118 (A): HA 4.282 4.282 4.549 -0.267 RESID 118 (A): CA 52.469 52.469 51.826 0.643 RESID 118 (A): CB 19.129 19.129 19.816 -0.687 RESID 118 (A): H 8.204 8.204 8.373 -0.169 RESID 119 (G): N 107.906 107.906 107.239 0.667 RESID 119 (G): CA 45.089 45.089 44.796 0.293 RESID 119 (G): H 8.271 8.271 8.445 -0.174 RESID 120 (A): N 123.540 123.540 123.931 -0.391 RESID 120 (A): HA 4.339 4.339 4.557 -0.218 RESID 120 (A): CA 52.282 52.282 52.697 -0.415 RESID 120 (A): CB 19.432 19.432 19.316 0.116 RESID 120 (A): H 8.039 8.039 7.826 0.213 RESID 121 (V): N 119.579 119.579 114.502 5.077 RESID 121 (V): HA 4.117 4.117 3.721 0.396 RESID 121 (V): CA 62.142 62.142 63.351 -1.209 RESID 121 (V): CB 32.673 32.673 29.788 2.885 RESID 121 (V): H 8.109 8.109 8.667 -0.558 RESID 122 (V): N 124.655 124.655 121.172 3.483 RESID 122 (V): HA 4.081 4.081 3.940 0.141 RESID 122 (V): CA 62.430 62.430 63.816 -1.386 RESID 122 (V): CB 32.675 32.675 31.140 1.535 RESID 122 (V): H 8.262 8.262 7.437 0.825 RESID 123 (G): N 113.165 113.165 108.577 4.588 RESID 123 (G): CA 45.264 45.264 44.975 0.289 RESID 123 (G): H 8.528 8.528 8.378 0.150 RESID 124 (G): N 108.440 108.440 108.650 -0.210 RESID 124 (G): CA 45.264 45.264 45.307 -0.043 RESID 124 (G): H 8.245 8.245 7.876 0.369 RESID 125 (L): N 121.679 121.679 121.301 0.378 RESID 125 (L): HA 4.340 4.340 4.290 0.050 RESID 125 (L): CA 54.808 54.808 55.979 -1.171 RESID 125 (L): CB 42.417 42.417 41.812 0.605 RESID 125 (L): H 8.233 8.233 7.650 0.583 RESID 126 (G): N 109.818 109.818 107.626 2.192 RESID 126 (G): CA 46.266 46.266 45.726 0.540 RESID 126 (G): H 8.511 8.511 8.152 0.359 RESID 127 (G): N 109.485 109.485 109.998 -0.513 RESID 127 (G): CA 45.029 45.029 45.501 -0.472 RESID 127 (G): H 8.374 8.374 7.934 0.439 RESID 128 (Y): N 117.683 117.683 120.946 -3.263 RESID 128 (Y): HA 4.501 4.501 4.646 -0.145 RESID 128 (Y): CA 58.050 58.050 56.665 1.385 RESID 128 (Y): CB 40.362 40.362 41.151 -0.789 RESID 128 (Y): H 7.746 7.746 8.114 -0.368 RESID 129 (M): N 120.902 120.902 117.251 3.651 RESID 129 (M): HA 4.534 4.534 4.779 -0.245 RESID 129 (M): CA 53.516 53.516 53.642 -0.126 RESID 129 (M): CB 34.851 34.851 36.685 -1.834 RESID 129 (M): H 9.005 9.005 8.770 0.235 RESID 130 (L): N 121.514 121.514 114.789 6.725 RESID 130 (L): HA 4.464 4.464 5.004 -0.540 RESID 130 (L): CA 53.359 53.359 52.678 0.681 RESID 130 (L): CB 43.482 43.482 43.994 -0.512 RESID 130 (L): H 8.034 8.034 8.215 -0.181 RESID 131 (G): N 114.895 114.895 107.806 7.089 RESID 131 (G): CA 44.698 44.698 44.863 -0.165 RESID 131 (G): H 9.375 9.375 8.557 0.818 RESID 132 (S): N 113.692 113.692 117.834 -4.142 RESID 132 (S): HA 4.429 4.429 4.331 0.098 RESID 132 (S): CA 58.191 58.191 59.369 -1.178 RESID 132 (S): CB 63.938 63.938 63.501 0.437 RESID 132 (S): H 8.345 8.345 8.337 0.008 RESID 133 (A): N 125.505 125.505 122.454 3.051 RESID 133 (A): HA 4.437 4.437 4.630 -0.193 RESID 133 (A): CA 52.936 52.936 52.019 0.917 RESID 133 (A): CB 18.412 18.412 20.808 -2.396 RESID 133 (A): H 8.735 8.735 7.863 0.872 RESID 134 (M): N 120.707 120.707 121.999 -1.292 RESID 134 (M): HA 4.756 4.756 4.946 -0.190 RESID 134 (M): CA 54.242 54.242 54.509 -0.267 RESID 134 (M): CB 36.727 36.727 35.932 0.795 RESID 134 (M): H 8.686 8.686 8.567 0.119 RESID 135 (S): N 116.235 116.235 115.978 0.257 RESID 135 (S): HA 4.375 4.375 4.607 -0.232 RESID 135 (S): CA 58.410 58.410 57.742 0.668 RESID 135 (S): CB 63.016 63.016 64.221 -1.205 RESID 135 (S): H 8.397 8.397 8.262 0.135 RESID 136 (R): N 126.632 126.632 122.499 4.133 RESID 136 (R): HA 4.406 4.406 4.737 -0.331 RESID 136 (R): CA 54.783 54.783 53.355 1.428 RESID 136 (R): CB 29.040 29.040 28.935 0.105 RESID 136 (R): H 8.668 8.668 8.666 0.002 RESID 137 (P): HA 4.422 4.422 4.625 -0.203 RESID 137 (P): CA 62.327 62.327 62.366 -0.039 RESID 137 (P): CB 32.269 32.269 32.602 -0.333 RESID 138 (I): N 122.521 122.521 120.317 2.204 RESID 138 (I): HA 4.148 4.148 4.091 0.057 RESID 138 (I): CA 60.916 60.916 60.576 0.340 RESID 138 (I): CB 36.234 36.234 39.048 -2.814 RESID 138 (I): H 8.603 8.603 8.086 0.517 RESID 139 (I): N 126.683 126.683 125.859 0.824 RESID 139 (I): HA 3.927 3.927 3.759 0.168 RESID 139 (I): CA 58.700 58.700 58.630 0.070 RESID 139 (I): CB 39.345 39.345 40.712 -1.367 RESID 139 (I): H 6.514 6.514 7.938 -1.424 RESID 140 (H): N 121.997 121.997 122.358 -0.361 RESID 140 (H): HA 4.918 4.918 4.681 0.237 RESID 140 (H): CA 54.065 54.065 54.601 -0.536 RESID 140 (H): CB 29.466 29.466 27.857 1.609 RESID 140 (H): H 8.203 8.203 7.432 0.771 RESID 141 (F): N 124.334 124.334 124.814 -0.480 RESID 141 (F): HA 4.348 4.348 4.507 -0.159 RESID 141 (F): CA 59.251 59.251 58.629 0.622 RESID 141 (F): CB 41.448 41.448 40.183 1.265 RESID 141 (F): H 10.160 10.160 9.227 0.933 RESID 142 (G): N 108.368 108.368 105.477 2.891 RESID 142 (G): CA 45.516 45.516 45.887 -0.371 RESID 142 (G): H 8.984 8.984 7.702 1.282 RESID 143 (S): N 111.819 111.819 114.477 -2.658 RESID 143 (S): HA 4.810 4.810 4.621 0.189 RESID 143 (S): CA 56.498 56.498 56.941 -0.443 RESID 143 (S): CB 65.964 65.964 64.117 1.847 RESID 143 (S): H 7.334 7.334 7.554 -0.220 RESID 144 (D): N 124.249 124.249 122.831 1.418 RESID 144 (D): HA 4.500 4.500 4.503 -0.003 RESID 144 (D): CA 57.493 57.493 57.360 0.133 RESID 144 (D): CB 40.664 40.664 40.749 -0.085 RESID 144 (D): H 9.014 9.014 8.737 0.277 RESID 145 (Y): N 118.991 118.991 116.562 2.429 RESID 145 (Y): HA 4.196 4.196 4.536 -0.340 RESID 145 (Y): CA 61.351 61.351 59.778 1.573 RESID 145 (Y): CB 38.075 38.075 37.423 0.652 RESID 145 (Y): H 8.551 8.551 7.644 0.907 RESID 146 (E): N 119.217 119.217 120.572 -1.355 RESID 146 (E): HA 3.563 3.563 4.524 -0.961 RESID 146 (E): CA 59.921 59.921 59.040 0.881 RESID 146 (E): CB 30.297 30.297 29.627 0.670 RESID 146 (E): H 7.741 7.741 7.655 0.086 RESID 147 (D): N 119.565 119.565 119.750 -0.185 RESID 147 (D): HA 4.498 4.498 4.803 -0.305 RESID 147 (D): CA 58.185 58.185 57.201 0.984 RESID 147 (D): CB 40.598 40.598 40.725 -0.127 RESID 147 (D): H 8.139 8.139 8.498 -0.359 RESID 148 (R): N 120.296 120.296 118.965 1.331 RESID 148 (R): HA 4.004 4.004 4.281 -0.277 RESID 148 (R): CA 59.393 59.393 58.701 0.692 RESID 148 (R): CB 29.910 29.910 29.973 -0.063 RESID 148 (R): H 8.181 8.181 7.833 0.348 RESID 149 (Y): N 121.152 121.152 122.868 -1.716 RESID 149 (Y): HA 3.819 3.819 4.300 -0.481 RESID 149 (Y): CA 62.195 62.195 59.813 2.382 RESID 149 (Y): CB 37.808 37.808 38.163 -0.355 RESID 149 (Y): H 8.333 8.333 7.693 0.640 RESID 150 (Y): N 120.365 120.365 120.979 -0.614 RESID 150 (Y): HA 4.122 4.122 3.457 0.665 RESID 150 (Y): CA 62.969 62.969 60.839 2.130 RESID 150 (Y): CB 38.207 38.207 38.010 0.197 RESID 150 (Y): H 8.942 8.942 8.468 0.474 RESID 151 (R): N 117.982 117.982 116.647 1.335 RESID 151 (R): HA 3.938 3.938 3.484 0.454 RESID 151 (R): CA 59.940 59.940 58.325 1.615 RESID 151 (R): CB 29.731 29.731 29.760 -0.029 RESID 151 (R): H 7.938 7.938 7.489 0.449 RESID 152 (E): N 116.389 116.389 119.092 -2.703 RESID 152 (E): HA 4.059 4.059 3.991 0.068 RESID 152 (E): CA 57.990 57.990 59.089 -1.099 RESID 152 (E): CB 29.915 29.915 29.411 0.504 RESID 152 (E): H 8.068 8.068 7.923 0.145 RESID 153 (N): N 114.690 114.690 116.319 -1.629 RESID 153 (N): HA 4.406 4.406 4.376 0.030 RESID 153 (N): CA 54.814 54.814 53.947 0.867 RESID 153 (N): CB 41.178 41.178 37.774 3.404 RESID 153 (N): H 7.525 7.525 7.492 0.033 RESID 154 (M): N 119.058 119.058 121.656 -2.598 RESID 154 (M): HA 3.417 3.417 3.420 -0.003 RESID 154 (M): CA 59.193 59.193 57.962 1.231 RESID 154 (M): CB 30.258 30.258 31.471 -1.213 RESID 154 (M): H 7.993 7.993 7.324 0.669 RESID 155 (H): N 116.083 116.083 117.729 -1.646 RESID 155 (H): HA 4.208 4.208 4.300 -0.092 RESID 155 (H): CA 57.382 57.382 58.942 -1.560 RESID 155 (H): CB 28.955 28.955 29.827 -0.872 RESID 155 (H): H 7.988 7.988 7.692 0.296 RESID 156 (R): N 118.993 118.993 117.330 1.663 RESID 156 (R): HA 4.133 4.133 4.393 -0.260 RESID 156 (R): CA 56.135 56.135 56.716 -0.581 RESID 156 (R): CB 30.521 30.521 30.531 -0.010 RESID 156 (R): H 7.488 7.488 7.483 0.005 RESID 157 (Y): N 121.321 121.321 119.806 1.515 RESID 157 (Y): HA 4.991 4.991 4.910 0.081 RESID 157 (Y): CA 52.644 52.644 53.935 -1.291 RESID 157 (Y): CB 34.873 34.873 37.891 -3.018 RESID 157 (Y): H 7.433 7.433 7.550 -0.117 RESID 158 (P): HA 4.338 4.338 4.503 -0.165 RESID 158 (P): CA 63.651 63.651 62.639 1.012 RESID 158 (P): CB 32.005 32.005 33.314 -1.309 RESID 159 (N): N 116.696 116.696 116.587 0.109 RESID 159 (N): HA 4.690 4.690 4.665 0.025 RESID 159 (N): CA 51.997 51.997 53.246 -1.250 RESID 159 (N): CB 38.375 38.375 39.548 -1.173 RESID 159 (N): H 8.673 8.673 8.615 0.058 RESID 160 (Q): N 114.313 114.313 117.552 -3.239 RESID 160 (Q): HA 4.523 4.523 4.631 -0.108 RESID 160 (Q): CA 54.286 54.286 54.442 -0.156 RESID 160 (Q): CB 32.975 32.975 32.556 0.419 RESID 160 (Q): H 7.319 7.319 7.646 -0.327 RESID 161 (V): N 112.569 112.569 115.750 -3.181 RESID 161 (V): HA 4.927 4.927 4.522 0.405 RESID 161 (V): CA 58.651 58.651 59.832 -1.181 RESID 161 (V): CB 33.812 33.812 34.138 -0.326 RESID 161 (V): H 8.477 8.477 8.209 0.268 RESID 162 (Y): N 121.525 121.525 124.043 -2.518 RESID 162 (Y): HA 5.507 5.507 5.189 0.318 RESID 162 (Y): CA 57.133 57.133 55.705 1.428 RESID 162 (Y): CB 41.970 41.970 41.808 0.162 RESID 162 (Y): H 8.490 8.490 8.616 -0.126 RESID 163 (Y): N 111.081 111.081 118.763 -7.682 RESID 163 (Y): HA 4.758 4.758 5.161 -0.403 RESID 163 (Y): CA 55.367 55.367 56.666 -1.299 RESID 163 (Y): CB 40.401 40.401 40.520 -0.119 RESID 163 (Y): H 8.593 8.593 8.545 0.048 RESID 165 (P): HA 4.490 4.490 4.489 0.001 RESID 165 (P): CA 62.967 62.967 62.828 0.139 RESID 165 (P): CB 32.372 32.372 32.477 -0.105 RESID 166 (M): N 121.408 121.408 114.608 6.800 RESID 166 (M): HA 4.438 4.438 3.989 0.449 RESID 166 (M): CA 57.081 57.081 56.871 0.210 RESID 166 (M): CB 32.165 32.165 31.380 0.785 RESID 166 (M): H 9.013 9.013 8.334 0.679 RESID 167 (D): N 119.933 119.933 119.774 0.159 RESID 167 (D): HA 4.754 4.754 4.462 0.292 RESID 167 (D): CA 52.485 52.485 56.731 -4.246 RESID 167 (D): CB 38.802 38.802 41.276 -2.474 RESID 167 (D): H 8.176 8.176 8.317 -0.141 RESID 168 (E): N 116.934 116.934 114.551 2.383 RESID 168 (E): HA 4.308 4.308 4.102 0.206 RESID 168 (E): CA 58.638 58.638 56.752 1.886 RESID 168 (E): CB 29.185 29.185 30.474 -1.289 RESID 168 (E): H 8.332 8.332 8.157 0.175 RESID 170 (S): N 116.603 116.603 112.473 4.130 RESID 170 (S): HA 4.374 4.374 4.081 0.293 RESID 170 (S): CA 58.475 58.475 58.672 -0.197 RESID 170 (S): CB 63.677 63.677 62.689 0.988 RESID 170 (S): H 8.560 8.560 9.042 -0.482 RESID 172 (Q): N 120.404 120.404 119.393 1.011 RESID 172 (Q): HA 4.750 4.750 4.824 -0.074 RESID 172 (Q): CA 59.899 59.899 55.013 4.886 RESID 172 (Q): CB 29.023 29.023 31.909 -2.886 RESID 172 (Q): H 8.635 8.635 7.991 0.644 RESID 173 (N): N 116.470 116.470 120.030 -3.560 RESID 173 (N): HA 4.237 4.237 4.270 -0.033 RESID 173 (N): CA 56.470 56.470 56.607 -0.137 RESID 173 (N): CB 37.812 37.812 38.326 -0.514 RESID 173 (N): H 8.352 8.352 9.032 -0.680 RESID 174 (N): N 118.500 118.500 118.767 -0.267 RESID 174 (N): HA 4.534 4.534 4.363 0.171 RESID 174 (N): CA 55.905 55.905 54.679 1.226 RESID 174 (N): CB 37.760 37.760 38.038 -0.278 RESID 174 (N): H 8.602 8.602 8.366 0.236 RESID 175 (F): CB 39.641 39.641 37.710 1.931 RESID 176 (V): N 120.134 120.134 121.054 -0.920 RESID 176 (V): HA 3.564 3.564 2.606 0.958 RESID 176 (V): CA 67.737 67.737 65.674 2.063 RESID 176 (V): CB 31.951 31.951 30.758 1.193 RESID 176 (V): H 9.002 9.002 7.033 1.969 RESID 177 (H): N 117.217 117.217 118.486 -1.269 RESID 177 (H): HA 4.304 4.304 4.126 0.178 RESID 177 (H): CA 59.781 59.781 58.615 1.166 RESID 177 (H): CB 28.264 28.264 29.706 -1.442 RESID 177 (H): H 8.330 8.330 7.682 0.648 RESID 178 (D): N 118.497 118.497 119.231 -0.734 RESID 178 (D): HA 4.500 4.500 4.582 -0.082 RESID 178 (D): CA 57.423 57.423 56.468 0.956 RESID 178 (D): CB 41.792 41.792 41.166 0.625 RESID 178 (D): H 7.696 7.696 7.936 -0.240 RESID 179 (C): N 119.012 119.012 120.207 -1.195 RESID 179 (C): HA 4.753 4.753 4.310 0.443 RESID 179 (C): CA 58.466 58.466 62.443 -3.977 RESID 179 (C): CB 40.758 40.758 25.634 15.124 RESID 179 (C): H 8.037 8.037 7.658 0.379 RESID 180 (V): N 125.063 125.063 120.466 4.597 RESID 180 (V): HA 3.667 3.667 3.649 0.018 RESID 180 (V): CA 66.293 66.293 66.976 -0.683 RESID 180 (V): CB 32.028 32.028 32.036 -0.008 RESID 180 (V): H 9.212 9.212 8.542 0.670 RESID 181 (N): N 116.153 116.153 118.666 -2.513 RESID 181 (N): HA 4.311 4.311 4.427 -0.116 RESID 181 (N): CA 56.622 56.622 56.317 0.305 RESID 181 (N): CB 38.749 38.749 38.132 0.617 RESID 181 (N): H 7.626 7.626 7.437 0.189 RESID 182 (I): N 118.637 118.637 120.212 -1.575 RESID 182 (I): HA 3.787 3.787 3.743 0.044 RESID 182 (I): CA 62.078 62.078 64.283 -2.205 RESID 182 (I): CB 36.535 36.535 36.508 0.028 RESID 182 (I): H 8.610 8.610 8.714 -0.104 RESID 183 (T): N 118.229 118.229 117.499 0.730 RESID 183 (T): HA 4.097 4.097 4.041 0.056 RESID 183 (T): CA 68.834 68.834 67.355 1.480 RESID 183 (T): CB 68.258 68.258 68.603 -0.345 RESID 183 (T): H 8.140 8.140 8.146 -0.006 RESID 184 (I): N 120.906 120.906 121.565 -0.659 RESID 184 (I): HA 3.666 3.666 3.929 -0.263 RESID 184 (I): CA 66.259 66.259 63.087 3.172 RESID 184 (I): CB 36.824 36.824 37.919 -1.095 RESID 184 (I): H 8.450 8.450 7.968 0.482 RESID 185 (K): N 123.208 123.208 121.454 1.754 RESID 185 (K): HA 4.067 4.067 3.865 0.202 RESID 185 (K): CA 59.987 59.987 60.245 -0.258 RESID 185 (K): CB 32.119 32.119 32.192 -0.073 RESID 185 (K): H 8.067 8.067 8.501 -0.434 RESID 186 (Q): N 116.879 116.879 118.069 -1.190 RESID 186 (Q): HA 4.059 4.059 3.993 0.066 RESID 186 (Q): CA 58.010 58.010 58.863 -0.853 RESID 186 (Q): CB 27.982 27.982 28.250 -0.268 RESID 186 (Q): H 8.493 8.493 8.338 0.155 RESID 187 (H): N 119.676 119.676 121.773 -2.097 RESID 187 (H): HA 4.579 4.579 4.454 0.125 RESID 187 (H): CA 59.465 59.465 59.392 0.074 RESID 187 (H): CB 31.628 31.628 29.849 1.779 RESID 187 (H): H 8.435 8.435 7.632 0.803 RESID 188 (T): N 114.500 114.500 115.548 -1.048 RESID 188 (T): HA 4.090 4.090 3.723 0.367 RESID 188 (T): CA 66.210 66.210 65.883 0.327 RESID 188 (T): CB 68.800 68.800 68.377 0.423 RESID 188 (T): H 8.440 8.440 8.308 0.132 RESID 189 (V): N 122.934 122.934 120.262 2.672 RESID 189 (V): HA 3.838 3.838 3.657 0.181 RESID 189 (V): CA 65.832 65.832 66.132 -0.300 RESID 189 (V): CB 31.897 31.897 31.915 -0.018 RESID 189 (V): H 8.057 8.057 7.665 0.392 RESID 190 (T): N 115.101 115.101 112.626 2.475 RESID 190 (T): HA 4.140 4.140 3.930 0.210 RESID 190 (T): CA 64.907 64.907 66.235 -1.328 RESID 190 (T): CB 69.041 69.041 68.501 0.540 RESID 190 (T): H 8.131 8.131 7.824 0.307 RESID 191 (T): N 114.546 114.546 118.396 -3.850 RESID 191 (T): HA 4.092 4.092 3.840 0.252 RESID 191 (T): CA 64.801 64.801 67.337 -2.536 RESID 191 (T): CB 69.145 69.145 68.115 1.030 RESID 191 (T): H 8.011 8.011 7.888 0.123 RESID 192 (T): N 117.876 117.876 114.297 3.579 RESID 192 (T): HA 4.373 4.373 4.698 -0.325 RESID 192 (T): CA 64.935 64.935 65.328 -0.393 RESID 192 (T): CB 69.043 69.043 68.285 0.758 RESID 192 (T): H 8.224 8.224 7.585 0.639 RESID 193 (T): N 116.232 116.232 118.571 -2.339 RESID 193 (T): HA 4.204 4.204 4.127 0.077 RESID 193 (T): CA 64.311 64.311 65.800 -1.489 RESID 193 (T): CB 68.981 68.981 68.603 0.378 RESID 193 (T): H 7.805 7.805 7.706 0.099 RESID 194 (K): N 119.843 119.843 118.879 0.964 RESID 194 (K): HA 4.384 4.384 4.420 -0.036 RESID 194 (K): CA 56.220 56.220 55.320 0.900 RESID 194 (K): CB 32.527 32.527 32.465 0.062 RESID 194 (K): H 7.504 7.504 7.613 -0.109 RESID 195 (G): N 107.946 107.946 107.898 0.048 RESID 195 (G): CA 45.431 45.431 45.229 0.202 RESID 195 (G): H 7.924 7.924 7.645 0.279 RESID 196 (E): N 120.063 120.063 119.822 0.241 RESID 196 (E): HA 4.255 4.255 4.708 -0.453 RESID 196 (E): CA 55.597 55.597 54.579 1.018 RESID 196 (E): CB 31.073 31.073 32.980 -1.907 RESID 196 (E): H 7.465 7.465 8.151 -0.686 RESID 197 (N): N 119.350 119.350 118.834 0.516 RESID 197 (N): HA 4.657 4.657 5.049 -0.392 RESID 197 (N): CA 52.673 52.673 53.297 -0.624 RESID 197 (N): CB 40.827 40.827 39.859 0.968 RESID 197 (N): H 8.458 8.458 8.619 -0.161 RESID 198 (F): N 121.688 121.688 121.480 0.208 RESID 198 (F): HA 5.317 5.317 4.812 0.505 RESID 198 (F): CA 56.571 56.571 56.182 0.389 RESID 198 (F): CB 40.093 40.093 42.381 -2.288 RESID 198 (F): H 8.709 8.709 8.499 0.210 RESID 199 (T): N 115.904 115.904 115.801 0.103 RESID 199 (T): HA 4.624 4.624 4.576 0.048 RESID 199 (T): CA 60.343 60.343 61.263 -0.920 RESID 199 (T): CB 72.033 72.033 70.382 1.651 RESID 199 (T): H 9.547 9.547 8.885 0.662 RESID 200 (E): N 119.988 119.988 120.453 -0.465 RESID 200 (E): HA 4.067 4.067 4.046 0.021 RESID 200 (E): CA 60.027 60.027 59.796 0.231 RESID 200 (E): CB 28.976 28.976 28.726 0.251 RESID 200 (E): H 9.132 9.132 9.017 0.115 RESID 201 (T): N 116.221 116.221 115.935 0.286 RESID 201 (T): HA 3.796 3.796 4.139 -0.343 RESID 201 (T): CA 66.781 66.781 66.218 0.563 RESID 201 (T): CB 68.581 68.581 68.147 0.434 RESID 201 (T): H 7.934 7.934 8.162 -0.228 RESID 202 (D): N 120.001 120.001 123.193 -3.192 RESID 202 (D): HA 4.598 4.598 4.607 -0.009 RESID 202 (D): CA 57.984 57.984 58.341 -0.357 RESID 202 (D): CB 41.756 41.756 41.015 0.741 RESID 202 (D): H 7.503 7.503 8.215 -0.712 RESID 203 (V): N 119.529 119.529 119.673 -0.144 RESID 203 (V): HA 3.279 3.279 3.560 -0.281 RESID 203 (V): CA 67.817 67.817 66.448 1.369 RESID 203 (V): CB 31.528 31.528 31.765 -0.237 RESID 203 (V): H 8.209 8.209 7.716 0.493 RESID 204 (K): N 119.051 119.051 120.738 -1.687 RESID 204 (K): HA 4.082 4.082 4.298 -0.216 RESID 204 (K): CA 59.268 59.268 59.403 -0.134 RESID 204 (K): CB 31.979 31.979 32.816 -0.837 RESID 204 (K): H 7.714 7.714 8.043 -0.329 RESID 205 (M): N 118.581 118.581 116.367 2.214 RESID 205 (M): HA 4.167 4.167 4.416 -0.249 RESID 205 (M): CA 59.984 59.984 58.687 1.297 RESID 205 (M): CB 32.933 32.933 33.025 -0.092 RESID 205 (M): H 8.182 8.182 8.290 -0.108 RESID 206 (M): N 118.259 118.259 117.628 0.631 RESID 206 (M): HA 3.561 3.561 4.145 -0.584 RESID 206 (M): CA 59.967 59.967 58.433 1.534 RESID 206 (M): CB 33.824 33.824 31.824 2.000 RESID 206 (M): H 8.691 8.691 7.768 0.923 RESID 207 (E): N 118.878 118.878 120.323 -1.445 RESID 207 (E): HA 3.658 3.658 3.919 -0.261 RESID 207 (E): CA 60.702 60.702 59.416 1.286 RESID 207 (E): CB 29.000 29.000 29.377 -0.377 RESID 207 (E): H 8.544 8.544 8.096 0.448 RESID 208 (R): N 116.694 116.694 118.503 -1.809 RESID 208 (R): HA 4.228 4.228 4.075 0.153 RESID 208 (R): CA 58.554 58.554 59.029 -0.475 RESID 208 (R): CB 30.136 30.136 29.753 0.383 RESID 208 (R): H 7.289 7.289 7.631 -0.342 RESID 209 (V): N 119.035 119.035 118.551 0.484 RESID 209 (V): HA 3.837 3.837 3.823 0.014 RESID 209 (V): CA 65.766 65.766 65.794 -0.028 RESID 209 (V): CB 32.213 32.213 31.675 0.538 RESID 209 (V): H 8.279 8.279 7.306 0.973 RESID 210 (V): N 121.668 121.668 116.383 5.285 RESID 210 (V): HA 3.597 3.597 3.761 -0.164 RESID 210 (V): CA 66.639 66.639 65.982 0.657 RESID 210 (V): CB 31.097 31.097 30.955 0.142 RESID 210 (V): H 9.183 9.183 7.878 1.305 RESID 211 (E): N 120.770 120.770 120.413 0.357 RESID 211 (E): HA 3.603 3.603 3.877 -0.274 RESID 211 (E): CA 61.132 61.132 60.200 0.932 RESID 211 (E): CB 29.153 29.153 29.102 0.051 RESID 211 (E): H 8.041 8.041 7.733 0.308 RESID 212 (Q): N 114.580 114.580 117.524 -2.944 RESID 212 (Q): HA 3.662 3.662 4.142 -0.480 RESID 212 (Q): CA 58.509 58.509 57.718 0.791 RESID 212 (Q): CB 27.824 27.824 28.142 -0.318 RESID 212 (Q): H 7.096 7.096 7.799 -0.703 RESID 213 (M): N 119.748 119.748 120.622 -0.874 RESID 213 (M): HA 4.167 4.167 4.243 -0.076 RESID 213 (M): CA 59.928 59.928 58.950 0.978 RESID 213 (M): CB 34.529 34.529 32.672 1.857 RESID 213 (M): H 8.145 8.145 7.700 0.445 RESID 214 (C): N 119.538 119.538 119.181 0.357 RESID 214 (C): HA 4.427 4.427 4.268 0.159 RESID 214 (C): CA 59.838 59.838 62.525 -2.687 RESID 214 (C): CB 41.798 41.798 25.576 16.222 RESID 214 (C): H 9.275 9.275 7.844 1.431 RESID 215 (I): N 123.982 123.982 120.773 3.209 RESID 215 (I): HA 3.579 3.579 3.921 -0.342 RESID 215 (I): CA 66.649 66.649 65.324 1.325 RESID 215 (I): CB 38.152 38.152 38.051 0.101 RESID 215 (I): H 8.434 8.434 7.676 0.758 RESID 216 (T): N 118.728 118.728 116.111 2.617 RESID 216 (T): HA 3.835 3.835 3.987 -0.152 RESID 216 (T): CA 67.425 67.425 67.259 0.166 RESID 216 (T): CB 68.035 68.035 68.265 -0.230 RESID 216 (T): H 8.097 8.097 7.809 0.288 RESID 217 (Q): N 122.368 122.368 120.469 1.899 RESID 217 (Q): HA 3.662 3.662 4.200 -0.538 RESID 217 (Q): CA 58.462 58.462 58.723 -0.261 RESID 217 (Q): CB 28.075 28.075 28.239 -0.164 RESID 217 (Q): H 8.637 8.637 7.943 0.694 RESID 218 (Y): N 121.512 121.512 123.197 -1.685 RESID 218 (Y): HA 2.929 2.929 4.099 -1.170 RESID 218 (Y): CA 61.904 61.904 60.684 1.220 RESID 218 (Y): CB 37.075 37.075 38.378 -1.303 RESID 218 (Y): H 8.705 8.705 8.898 -0.193 RESID 219 (K): N 120.801 120.801 116.991 3.810 RESID 219 (K): HA 3.667 3.667 3.630 0.037 RESID 219 (K): CA 60.001 60.001 57.835 2.166 RESID 219 (K): CB 31.732 31.732 31.506 0.226 RESID 219 (K): H 8.232 8.232 8.331 -0.099 RESID 220 (R): HA 3.978 3.978 4.015 -0.037 RESID 220 (R): CA 59.013 59.013 58.811 0.202 RESID 220 (R): CB 30.028 30.028 30.029 -0.001 RESID 221 (E): N 119.690 119.690 118.915 0.775 RESID 221 (E): HA 4.035 4.035 4.181 -0.146 RESID 221 (E): CA 58.006 58.006 58.039 -0.033 RESID 221 (E): CB 29.270 29.270 28.762 0.508 RESID 221 (E): H 8.521 8.521 8.275 0.246 RESID 222 (S): N 115.963 115.963 115.876 0.087 RESID 222 (S): HA 3.884 3.884 3.865 0.019 RESID 222 (S): CA 61.500 61.500 61.743 -0.243 RESID 222 (S): CB 62.207 62.207 61.907 0.300 RESID 222 (S): H 8.543 8.543 8.319 0.224 RESID 223 (Q): N 120.695 120.695 120.389 0.306 RESID 223 (Q): HA 4.152 4.152 3.844 0.308 RESID 223 (Q): CA 58.646 58.646 58.282 0.364 RESID 223 (Q): CB 28.299 28.299 28.446 -0.147 RESID 223 (Q): H 7.486 7.486 7.250 0.236 RESID 224 (A): N 120.905 120.905 120.823 0.082 RESID 224 (A): HA 4.169 4.169 4.121 0.048 RESID 224 (A): CA 54.404 54.404 54.286 0.118 RESID 224 (A): CB 18.233 18.233 18.361 -0.128 RESID 224 (A): H 7.497 7.497 7.346 0.151 RESID 225 (Y): N 119.969 119.969 121.073 -1.104 RESID 225 (Y): HA 4.080 4.080 4.105 -0.025 RESID 225 (Y): CA 61.060 61.060 61.021 0.039 RESID 225 (Y): CB 39.008 39.008 38.469 0.539 RESID 225 (Y): H 8.215 8.215 7.767 0.448 RESID 226 (Y): N 117.988 117.988 117.281 0.707 RESID 226 (Y): HA 4.319 4.319 3.968 0.351 RESID 226 (Y): CA 59.543 59.543 58.511 1.032 RESID 226 (Y): CB 37.769 37.769 36.647 1.122 RESID 226 (Y): H 8.022 8.022 8.549 -0.527 RESID 227 (Q): N 118.911 118.911 118.735 0.176 RESID 227 (Q): HA 4.189 4.189 4.182 0.007 RESID 227 (Q): CA 57.002 57.002 56.865 0.137 RESID 227 (Q): CB 28.740 28.740 27.578 1.162 RESID 227 (Q): H 7.838 7.838 7.603 0.235 RESID 228 (R): N 119.910 119.910 119.271 0.639 RESID 228 (R): HA 4.207 4.207 4.147 0.060 RESID 228 (R): CA 57.338 57.338 57.276 0.062 RESID 228 (R): CB 30.390 30.390 29.945 0.445 RESID 228 (R): H 7.862 7.862 8.151 -0.289 RESID 229 (G): N 108.627 108.627 105.298 3.329 RESID 229 (G): CA 45.477 45.477 44.947 0.530 RESID 229 (G): H 8.092 8.092 7.971 0.120 RESID 230 (S): N 115.141 115.141 116.906 -1.765 RESID 230 (S): HA 4.330 4.330 4.673 -0.344 RESID 230 (S): CA 58.650 58.650 58.321 0.329 RESID 230 (S): CB 63.641 63.641 64.635 -0.994 RESID 230 (S): H 8.050 8.050 7.479 0.571 N HA C CA CB H RESID 92 (G): 2.274 ----- ----- -0.443 ----- -0.757 RESID 93 (G): 0.610 ----- ----- 0.978 ----- -0.276 RESID 94 (G): 1.123 ----- ----- 0.604 ----- -0.129 RESID 95 (T): 1.289 -0.151 ----- 0.623 -0.086 -0.051 RESID 96 (H): 0.254 0.207 ----- -1.673 -0.519 -0.185 RESID 97 (S): 0.671 -0.108 ----- 0.403 -0.755 0.178 RESID 98 (Q): 0.384 -0.188 ----- 0.368 -0.502 -0.139 RESID 99 (W): -1.976 -0.142 ----- 0.320 -1.404 -0.306 RESID 100 (N): -0.943 0.289 ----- 1.048 -1.237 0.256 RESID 101 (K): 1.847 0.328 ----- -0.218 0.210 -0.105 RESID 102 (P): ----- 0.165 ----- -0.504 0.302 ----- RESID 103 (S): 1.725 0.178 ----- -0.869 0.404 0.430 RESID 104 (K): 3.247 0.036 ----- -0.588 0.114 -0.061 RESID 105 (P): ----- -0.154 ----- 0.398 -0.057 ----- RESID 106 (K): 2.056 0.010 ----- -0.179 0.254 0.195 RESID 107 (T): 2.455 -0.294 ----- 0.805 -1.119 -0.302 RESID 108 (N): -0.757 -0.273 ----- -0.397 -0.204 -0.356 RESID 109 (M): 1.337 -0.210 ----- 0.598 -2.771 0.502 RESID 110 (K): 0.239 -0.354 ----- 0.635 -1.338 -0.210 RESID 111 (H): -3.050 -0.508 ----- 0.353 -3.089 -0.081 RESID 112 (M): 3.100 -0.863 ----- 0.630 -3.318 -0.662 RESID 113 (A): 2.718 -1.052 ----- 0.826 -2.042 -1.172 RESID 114 (G): 0.784 ----- ----- -0.619 ----- -1.644 RESID 115 (A): 0.109 -1.082 ----- 0.583 -2.008 -2.122 RESID 116 (A): -0.503 -0.816 ----- -0.101 -0.371 -2.011 RESID 117 (A): -0.552 -1.084 ----- 0.263 -1.669 -2.064 RESID 118 (A): 0.072 -0.267 ----- 0.643 -0.687 -0.169 RESID 119 (G): 0.667 ----- ----- 0.293 ----- -0.174 RESID 120 (A): -0.391 -0.218 ----- -0.415 0.116 0.213 RESID 121 (V): 5.077 0.396 ----- -1.209 2.885 -0.558 RESID 122 (V): 3.483 0.141 ----- -1.386 1.535 0.825 RESID 123 (G): 4.588 ----- ----- 0.289 ----- 0.150 RESID 124 (G): -0.210 ----- ----- -0.043 ----- 0.369 RESID 125 (L): 0.378 0.050 ----- -1.171 0.605 0.583 RESID 126 (G): 2.192 ----- ----- 0.540 ----- 0.359 RESID 127 (G): -0.513 ----- ----- -0.472 ----- 0.439 RESID 128 (Y): -3.263 -0.145 ----- 1.385 -0.789 -0.368 RESID 129 (M): 3.651 -0.245 ----- -0.126 -1.834 0.235 RESID 130 (L): 6.725 -0.540 ----- 0.681 -0.512 -0.181 RESID 131 (G): 7.089 ----- ----- -0.165 ----- 0.818 RESID 132 (S): -4.142 0.098 ----- -1.178 0.437 0.008 RESID 133 (A): 3.051 -0.193 ----- 0.917 -2.396 0.872 RESID 134 (M): -1.292 -0.190 ----- -0.267 0.795 0.119 RESID 135 (S): 0.257 -0.232 ----- 0.668 -1.205 0.135 RESID 136 (R): 4.133 -0.331 ----- 1.428 0.105 0.002 RESID 137 (P): ----- -0.203 ----- -0.039 -0.333 ----- RESID 138 (I): 2.204 0.057 ----- 0.340 -2.814 0.517 RESID 139 (I): 0.824 0.168 ----- 0.070 -1.367 -1.424 RESID 140 (H): -0.361 0.237 ----- -0.536 1.609 0.771 RESID 141 (F): -0.480 -0.159 ----- 0.622 1.265 0.933 RESID 142 (G): 2.891 ----- ----- -0.371 ----- 1.282 RESID 143 (S): -2.658 0.189 ----- -0.443 1.847 -0.220 RESID 144 (D): 1.418 -0.003 ----- 0.133 -0.085 0.277 RESID 145 (Y): 2.429 -0.340 ----- 1.573 0.652 0.907 RESID 146 (E): -1.355 -0.961 ----- 0.881 0.670 0.086 RESID 147 (D): -0.185 -0.305 ----- 0.984 -0.127 -0.359 RESID 148 (R): 1.331 -0.277 ----- 0.692 -0.063 0.348 RESID 149 (Y): -1.716 -0.481 ----- 2.382 -0.355 0.640 RESID 150 (Y): -0.614 0.665 ----- 2.130 0.197 0.474 RESID 151 (R): 1.335 0.454 ----- 1.615 -0.029 0.449 RESID 152 (E): -2.703 0.068 ----- -1.099 0.504 0.145 RESID 153 (N): -1.629 0.030 ----- 0.867 3.404 0.033 RESID 154 (M): -2.598 -0.003 ----- 1.231 -1.213 0.669 RESID 155 (H): -1.646 -0.092 ----- -1.560 -0.872 0.296 RESID 156 (R): 1.663 -0.260 ----- -0.581 -0.010 0.005 RESID 157 (Y): 1.515 0.081 ----- -1.291 -3.018 -0.117 RESID 158 (P): ----- -0.165 ----- 1.012 -1.309 ----- RESID 159 (N): 0.109 0.025 ----- -1.250 -1.173 0.058 RESID 160 (Q): -3.239 -0.108 ----- -0.156 0.419 -0.327 RESID 161 (V): -3.181 0.405 ----- -1.181 -0.326 0.268 RESID 162 (Y): -2.518 0.318 ----- 1.428 0.162 -0.126 RESID 163 (Y): -7.682 -0.403 ----- -1.299 -0.119 0.048 RESID 165 (P): ----- 0.001 ----- 0.139 -0.105 ----- RESID 166 (M): 6.800 0.449 ----- 0.210 0.785 0.679 RESID 167 (D): 0.159 0.292 ----- -4.246 -2.474 -0.141 RESID 168 (E): 2.383 0.206 ----- 1.886 -1.289 0.175 RESID 170 (S): 4.130 0.293 ----- -0.197 0.988 -0.482 RESID 172 (Q): 1.011 -0.074 ----- 4.886 -2.886 0.644 RESID 173 (N): -3.560 -0.033 ----- -0.137 -0.514 -0.680 RESID 174 (N): -0.267 0.171 ----- 1.226 -0.278 0.236 RESID 175 (F): ----- ----- ----- ----- 1.931 ----- RESID 176 (V): -0.920 0.958 ----- 2.063 1.193 1.969 RESID 177 (H): -1.269 0.178 ----- 1.166 -1.442 0.648 RESID 178 (D): -0.734 -0.082 ----- 0.956 0.625 -0.240 RESID 179 (C): -1.195 0.443 ----- -3.977 15.124 0.379 RESID 180 (V): 4.597 0.018 ----- -0.683 -0.008 0.670 RESID 181 (N): -2.513 -0.116 ----- 0.305 0.617 0.189 RESID 182 (I): -1.575 0.044 ----- -2.205 0.028 -0.104 RESID 183 (T): 0.730 0.056 ----- 1.480 -0.345 -0.006 RESID 184 (I): -0.659 -0.263 ----- 3.172 -1.095 0.482 RESID 185 (K): 1.754 0.202 ----- -0.258 -0.073 -0.434 RESID 186 (Q): -1.190 0.066 ----- -0.853 -0.268 0.155 RESID 187 (H): -2.097 0.125 ----- 0.074 1.779 0.803 RESID 188 (T): -1.048 0.367 ----- 0.327 0.423 0.132 RESID 189 (V): 2.672 0.181 ----- -0.300 -0.018 0.392 RESID 190 (T): 2.475 0.210 ----- -1.328 0.540 0.307 RESID 191 (T): -3.850 0.252 ----- -2.536 1.030 0.123 RESID 192 (T): 3.579 -0.325 ----- -0.393 0.758 0.639 RESID 193 (T): -2.339 0.077 ----- -1.489 0.378 0.099 RESID 194 (K): 0.964 -0.036 ----- 0.900 0.062 -0.109 RESID 195 (G): 0.048 ----- ----- 0.202 ----- 0.279 RESID 196 (E): 0.241 -0.453 ----- 1.018 -1.907 -0.686 RESID 197 (N): 0.516 -0.392 ----- -0.624 0.968 -0.161 RESID 198 (F): 0.208 0.505 ----- 0.389 -2.288 0.210 RESID 199 (T): 0.103 0.048 ----- -0.920 1.651 0.662 RESID 200 (E): -0.465 0.021 ----- 0.231 0.251 0.115 RESID 201 (T): 0.286 -0.343 ----- 0.563 0.434 -0.228 RESID 202 (D): -3.192 -0.009 ----- -0.357 0.741 -0.712 RESID 203 (V): -0.144 -0.281 ----- 1.369 -0.237 0.493 RESID 204 (K): -1.687 -0.216 ----- -0.134 -0.837 -0.329 RESID 205 (M): 2.214 -0.249 ----- 1.297 -0.092 -0.108 RESID 206 (M): 0.631 -0.584 ----- 1.534 2.000 0.923 RESID 207 (E): -1.445 -0.261 ----- 1.286 -0.377 0.448 RESID 208 (R): -1.809 0.153 ----- -0.475 0.383 -0.342 RESID 209 (V): 0.484 0.014 ----- -0.028 0.538 0.973 RESID 210 (V): 5.285 -0.164 ----- 0.657 0.142 1.305 RESID 211 (E): 0.357 -0.274 ----- 0.932 0.051 0.308 RESID 212 (Q): -2.944 -0.480 ----- 0.791 -0.318 -0.703 RESID 213 (M): -0.874 -0.076 ----- 0.978 1.857 0.445 RESID 214 (C): 0.357 0.159 ----- -2.687 16.222 1.431 RESID 215 (I): 3.209 -0.342 ----- 1.325 0.101 0.758 RESID 216 (T): 2.617 -0.152 ----- 0.166 -0.230 0.288 RESID 217 (Q): 1.899 -0.538 ----- -0.261 -0.164 0.694 RESID 218 (Y): -1.685 -1.170 ----- 1.220 -1.303 -0.193 RESID 219 (K): 3.810 0.037 ----- 2.166 0.226 -0.099 RESID 220 (R): ----- -0.037 ----- 0.202 -0.001 ----- RESID 221 (E): 0.775 -0.146 ----- -0.033 0.508 0.246 RESID 222 (S): 0.087 0.019 ----- -0.243 0.300 0.224 RESID 223 (Q): 0.306 0.308 ----- 0.364 -0.147 0.236 RESID 224 (A): 0.082 0.048 ----- 0.118 -0.128 0.151 RESID 225 (Y): -1.104 -0.025 ----- 0.039 0.539 0.448 RESID 226 (Y): 0.707 0.351 ----- 1.032 1.122 -0.527 RESID 227 (Q): 0.176 0.007 ----- 0.137 1.162 0.235 RESID 228 (R): 0.639 0.060 ----- 0.062 0.445 -0.289 RESID 229 (G): 3.329 ----- ----- 0.530 ----- 0.120 RESID 230 (S): -1.765 -0.344 ----- 0.329 -0.994 0.571 DATA CS_STAT_INFO N RMS: 2.390 ppm Count: 130 Average Difference: -0.411 +/- 2.364 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 149 Average Difference: 0.071 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.179 ppm Count: 136 Average Difference: -0.175 +/- 1.170 ppm DATA CS_STAT_INFO CB RMS: 2.332 ppm Count: 124 Average Difference: -0.075 +/- 2.340 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 130 Average Difference: -0.079 +/- 0.636 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 91 (Q): N 119.729 119.729 119.734 -0.005 RESID 91 (Q): HA 4.407 4.407 4.545 -0.138 RESID 91 (Q): CA 55.969 55.969 55.655 0.314 RESID 91 (Q): CB 29.576 29.576 30.013 -0.437 RESID 91 (Q): H 8.267 8.267 8.281 -0.014 RESID 92 (G): N 110.081 110.081 107.360 2.721 RESID 92 (G): CA 45.115 45.115 45.072 0.043 RESID 92 (G): H 8.515 8.515 8.968 -0.453 RESID 93 (G): N 108.748 108.748 106.895 1.853 RESID 93 (G): CA 45.228 45.228 45.162 0.066 RESID 93 (G): H 8.331 8.331 8.287 0.044 RESID 94 (G): N 108.857 108.857 107.450 1.407 RESID 94 (G): CA 45.172 45.172 44.824 0.348 RESID 94 (G): H 8.362 8.362 8.239 0.123 RESID 95 (T): N 113.538 113.538 113.439 0.099 RESID 95 (T): HA 4.282 4.282 4.306 -0.024 RESID 95 (T): CA 61.906 61.906 61.043 0.863 RESID 95 (T): CB 69.711 69.711 70.422 -0.711 RESID 95 (T): H 8.129 8.129 8.162 -0.033 RESID 96 (H): N 121.027 121.027 119.894 1.133 RESID 96 (H): HA 4.713 4.713 5.004 -0.291 RESID 96 (H): CA 55.169 55.169 55.616 -0.447 RESID 96 (H): CB 29.575 29.575 31.421 -1.846 RESID 96 (H): H 8.497 8.497 8.732 -0.235 RESID 97 (S): N 117.031 117.031 115.022 2.009 RESID 97 (S): HA 4.405 4.405 4.622 -0.217 RESID 97 (S): CA 58.379 58.379 57.719 0.660 RESID 97 (S): CB 63.535 63.535 64.113 -0.578 RESID 97 (S): H 8.275 8.275 8.421 -0.146 RESID 98 (Q): N 122.084 122.084 124.823 -2.739 RESID 98 (Q): HA 4.279 4.279 4.680 -0.401 RESID 98 (Q): CA 55.970 55.970 55.731 0.239 RESID 98 (Q): CB 29.157 29.157 30.291 -1.134 RESID 98 (Q): H 8.462 8.462 8.533 -0.071 RESID 99 (W): N 121.630 121.630 127.938 -6.308 RESID 99 (W): HA 4.676 4.676 4.800 -0.124 RESID 99 (W): CA 57.046 57.046 57.596 -0.550 RESID 99 (W): CB 29.440 29.440 30.523 -1.083 RESID 99 (W): H 8.086 8.086 8.395 -0.309 RESID 100 (N): N 120.591 120.591 121.977 -1.386 RESID 100 (N): HA 4.602 4.602 4.119 0.483 RESID 100 (N): CA 52.675 52.675 51.738 0.937 RESID 100 (N): CB 38.781 38.781 40.364 -1.583 RESID 100 (N): H 8.095 8.095 7.540 0.555 RESID 101 (K): N 122.656 122.656 122.294 0.362 RESID 101 (K): HA 4.435 4.435 4.264 0.171 RESID 101 (K): CA 54.139 54.139 54.839 -0.700 RESID 101 (K): CB 32.474 32.474 33.048 -0.574 RESID 101 (K): H 7.985 7.985 7.947 0.038 RESID 102 (P): HA 4.425 4.425 4.590 -0.165 RESID 102 (P): CA 63.065 63.065 63.628 -0.563 RESID 102 (P): CB 32.056 32.056 32.262 -0.206 RESID 103 (S): N 116.881 116.881 114.863 2.018 RESID 103 (S): HA 4.430 4.430 4.783 -0.353 RESID 103 (S): CA 57.973 57.973 57.748 0.225 RESID 103 (S): CB 63.669 63.669 66.328 -2.659 RESID 103 (S): H 8.420 8.420 7.993 0.427 RESID 104 (K): N 124.163 124.163 120.761 3.402 RESID 104 (K): HA 4.620 4.620 4.902 -0.282 RESID 104 (K): CA 54.160 54.160 54.496 -0.336 RESID 104 (K): CB 32.606 32.606 32.129 0.477 RESID 104 (K): H 8.321 8.321 8.293 0.028 RESID 105 (P): HA 4.412 4.412 4.571 -0.159 RESID 105 (P): CA 63.012 63.012 62.671 0.341 RESID 105 (P): CB 32.152 32.152 32.379 -0.227 RESID 106 (K): N 122.072 122.072 119.550 2.522 RESID 106 (K): HA 4.338 4.338 4.696 -0.358 RESID 106 (K): CA 56.299 56.299 55.756 0.543 RESID 106 (K): CB 32.928 32.928 35.062 -2.134 RESID 106 (K): H 8.516 8.516 8.813 -0.297 RESID 107 (T): N 115.252 115.252 114.085 1.167 RESID 107 (T): HA 4.323 4.323 4.803 -0.480 RESID 107 (T): CA 61.523 61.523 61.066 0.457 RESID 107 (T): CB 69.778 69.778 70.387 -0.609 RESID 107 (T): H 8.133 8.133 8.495 -0.362 RESID 108 (N): N 121.344 121.344 120.711 0.633 RESID 108 (N): HA 4.712 4.712 5.247 -0.535 RESID 108 (N): CA 53.019 53.019 52.104 0.915 RESID 108 (N): CB 38.728 38.728 40.527 -1.799 RESID 108 (N): H 8.537 8.537 8.709 -0.172 RESID 109 (M): N 121.309 121.309 118.920 2.389 RESID 109 (M): HA 4.437 4.437 4.967 -0.530 RESID 109 (M): CA 55.446 55.446 54.930 0.516 RESID 109 (M): CB 32.809 32.809 35.473 -2.664 RESID 109 (M): H 8.346 8.346 8.831 -0.485 RESID 110 (K): N 122.292 122.292 120.247 2.045 RESID 110 (K): HA 4.237 4.237 4.697 -0.460 RESID 110 (K): CA 56.394 56.394 55.794 0.601 RESID 110 (K): CB 32.923 32.923 35.416 -2.493 RESID 110 (K): H 8.300 8.300 8.860 -0.560 RESID 111 (H): N 120.193 120.193 121.822 -1.629 RESID 111 (H): HA 4.642 4.642 5.087 -0.445 RESID 111 (H): CA 55.391 55.391 54.587 0.804 RESID 111 (H): CB 29.501 29.501 32.756 -3.255 RESID 111 (H): H 8.406 8.406 8.379 0.027 RESID 112 (M): N 122.529 122.529 120.374 2.155 RESID 112 (M): HA 4.464 4.464 5.121 -0.657 RESID 112 (M): CA 55.125 55.125 55.019 0.106 RESID 112 (M): CB 32.930 32.930 35.590 -2.659 RESID 112 (M): H 8.326 8.326 8.965 -0.639 RESID 113 (A): N 125.642 125.642 125.569 0.073 RESID 113 (A): HA 4.315 4.315 5.355 -1.040 RESID 113 (A): CA 52.521 52.521 51.837 0.684 RESID 113 (A): CB 19.181 19.181 21.204 -2.023 RESID 113 (A): H 8.370 8.370 9.188 -0.818 RESID 114 (G): N 108.473 108.473 106.962 1.511 RESID 114 (G): CA 45.175 45.175 45.569 -0.394 RESID 114 (G): H 8.373 8.373 10.342 -1.969 RESID 115 (A): N 123.872 123.872 122.627 1.245 RESID 115 (A): HA 4.316 4.316 4.625 -0.309 RESID 115 (A): CA 52.496 52.496 51.902 0.594 RESID 115 (A): CB 19.181 19.181 20.602 -1.421 RESID 115 (A): H 8.134 8.134 8.274 -0.140 RESID 116 (A): N 123.172 123.172 123.716 -0.544 RESID 116 (A): HA 4.287 4.287 4.635 -0.348 RESID 116 (A): CA 52.464 52.464 52.002 0.463 RESID 116 (A): CB 19.180 19.180 18.143 1.037 RESID 116 (A): H 8.268 8.268 8.404 -0.136 RESID 117 (A): N 123.253 123.253 125.789 -2.536 RESID 117 (A): HA 4.277 4.277 4.611 -0.334 RESID 117 (A): CA 52.383 52.383 52.699 -0.316 RESID 117 (A): CB 19.156 19.156 19.260 -0.104 RESID 117 (A): H 8.169 8.169 8.689 -0.520 RESID 118 (A): N 123.225 123.225 124.175 -0.950 RESID 118 (A): HA 4.282 4.282 4.441 -0.159 RESID 118 (A): CA 52.469 52.469 52.185 0.284 RESID 118 (A): CB 19.129 19.129 19.960 -0.831 RESID 118 (A): H 8.204 8.204 7.603 0.601 RESID 119 (G): N 107.906 107.906 107.133 0.773 RESID 119 (G): CA 45.089 45.089 45.076 0.013 RESID 119 (G): H 8.271 8.271 8.444 -0.173 RESID 120 (A): N 123.540 123.540 123.372 0.168 RESID 120 (A): HA 4.339 4.339 4.586 -0.247 RESID 120 (A): CA 52.282 52.282 52.627 -0.345 RESID 120 (A): CB 19.432 19.432 19.384 0.047 RESID 120 (A): H 8.039 8.039 7.819 0.220 RESID 121 (V): N 119.579 119.579 113.554 6.025 RESID 121 (V): HA 4.117 4.117 3.740 0.377 RESID 121 (V): CA 62.142 62.142 63.370 -1.228 RESID 121 (V): CB 32.673 32.673 29.984 2.689 RESID 121 (V): H 8.109 8.109 8.513 -0.404 RESID 122 (V): N 124.655 124.655 120.519 4.136 RESID 122 (V): HA 4.081 4.081 3.920 0.161 RESID 122 (V): CA 62.430 62.430 64.784 -2.354 RESID 122 (V): CB 32.675 32.675 31.197 1.478 RESID 122 (V): H 8.262 8.262 7.476 0.786 RESID 123 (G): N 113.165 113.165 106.625 6.540 RESID 123 (G): CA 45.264 45.264 45.463 -0.199 RESID 123 (G): H 8.528 8.528 8.339 0.189 RESID 124 (G): N 108.440 108.440 115.138 -6.698 RESID 124 (G): CA 45.264 45.264 45.642 -0.379 RESID 124 (G): H 8.245 8.245 8.152 0.093 RESID 125 (L): N 121.679 121.679 121.533 0.146 RESID 125 (L): HA 4.340 4.340 4.620 -0.280 RESID 125 (L): CA 54.808 54.808 55.277 -0.469 RESID 125 (L): CB 42.417 42.417 42.831 -0.414 RESID 125 (L): H 8.233 8.233 7.673 0.560 RESID 126 (G): N 109.818 109.818 105.133 4.685 RESID 126 (G): CA 46.266 46.266 45.516 0.750 RESID 126 (G): H 8.511 8.511 8.630 -0.119 RESID 127 (G): N 109.485 109.485 106.980 2.505 RESID 127 (G): CA 45.029 45.029 44.930 0.099 RESID 127 (G): H 8.374 8.374 8.054 0.320 RESID 128 (Y): N 117.683 117.683 119.450 -1.767 RESID 128 (Y): HA 4.501 4.501 4.847 -0.346 RESID 128 (Y): CA 58.050 58.050 57.538 0.513 RESID 128 (Y): CB 40.362 40.362 39.688 0.674 RESID 128 (Y): H 7.746 7.746 8.021 -0.275 RESID 129 (M): N 120.902 120.902 118.745 2.157 RESID 129 (M): HA 4.534 4.534 4.335 0.199 RESID 129 (M): CA 53.516 53.516 53.372 0.144 RESID 129 (M): CB 34.851 34.851 37.011 -2.160 RESID 129 (M): H 9.005 9.005 8.666 0.339 RESID 130 (L): N 121.514 121.514 116.892 4.622 RESID 130 (L): HA 4.464 4.464 4.998 -0.534 RESID 130 (L): CA 53.359 53.359 52.840 0.519 RESID 130 (L): CB 43.482 43.482 45.791 -2.309 RESID 130 (L): H 8.034 8.034 7.991 0.043 RESID 131 (G): N 114.895 114.895 108.967 5.928 RESID 131 (G): CA 44.698 44.698 45.316 -0.618 RESID 131 (G): H 9.375 9.375 8.684 0.691 RESID 132 (S): N 113.692 113.692 117.559 -3.867 RESID 132 (S): HA 4.429 4.429 4.504 -0.075 RESID 132 (S): CA 58.191 58.191 58.121 0.070 RESID 132 (S): CB 63.938 63.938 63.760 0.179 RESID 132 (S): H 8.345 8.345 8.220 0.125 RESID 133 (A): N 125.505 125.505 123.773 1.732 RESID 133 (A): HA 4.437 4.437 4.577 -0.140 RESID 133 (A): CA 52.936 52.936 51.911 1.025 RESID 133 (A): CB 18.412 18.412 21.021 -2.609 RESID 133 (A): H 8.735 8.735 8.201 0.534 RESID 134 (M): N 120.707 120.707 121.744 -1.037 RESID 134 (M): HA 4.756 4.756 4.932 -0.176 RESID 134 (M): CA 54.242 54.242 54.213 0.029 RESID 134 (M): CB 36.727 36.727 36.099 0.628 RESID 134 (M): H 8.686 8.686 8.460 0.226 RESID 135 (S): N 116.235 116.235 116.280 -0.045 RESID 135 (S): HA 4.375 4.375 4.535 -0.160 RESID 135 (S): CA 58.410 58.410 58.243 0.167 RESID 135 (S): CB 63.016 63.016 63.965 -0.949 RESID 135 (S): H 8.397 8.397 8.442 -0.045 RESID 136 (R): N 126.632 126.632 124.313 2.319 RESID 136 (R): HA 4.406 4.406 4.611 -0.205 RESID 136 (R): CA 54.783 54.783 54.400 0.383 RESID 136 (R): CB 29.040 29.040 29.957 -0.917 RESID 136 (R): H 8.668 8.668 8.652 0.016 RESID 137 (P): HA 4.422 4.422 4.579 -0.157 RESID 137 (P): CA 62.327 62.327 62.706 -0.380 RESID 137 (P): CB 32.269 32.269 32.971 -0.702 RESID 138 (I): N 122.521 122.521 120.542 1.979 RESID 138 (I): HA 4.148 4.148 4.021 0.127 RESID 138 (I): CA 60.916 60.916 60.716 0.200 RESID 138 (I): CB 36.234 36.234 38.531 -2.297 RESID 138 (I): H 8.603 8.603 7.995 0.608 RESID 139 (I): N 126.683 126.683 125.556 1.127 RESID 139 (I): HA 3.927 3.927 3.799 0.128 RESID 139 (I): CA 58.700 58.700 58.515 0.185 RESID 139 (I): CB 39.345 39.345 41.203 -1.858 RESID 139 (I): H 6.514 6.514 7.988 -1.474 RESID 140 (H): N 121.997 121.997 121.853 0.144 RESID 140 (H): HA 4.918 4.918 4.401 0.517 RESID 140 (H): CA 54.065 54.065 55.421 -1.356 RESID 140 (H): CB 29.466 29.466 28.163 1.303 RESID 140 (H): H 8.203 8.203 7.438 0.765 RESID 141 (F): N 124.334 124.334 124.392 -0.058 RESID 141 (F): HA 4.348 4.348 4.534 -0.186 RESID 141 (F): CA 59.251 59.251 58.764 0.487 RESID 141 (F): CB 41.448 41.448 39.984 1.464 RESID 141 (F): H 10.160 10.160 8.046 2.114 RESID 142 (G): N 108.368 108.368 105.943 2.425 RESID 142 (G): CA 45.516 45.516 45.276 0.240 RESID 142 (G): H 8.984 8.984 7.910 1.074 RESID 143 (S): N 111.819 111.819 114.427 -2.608 RESID 143 (S): HA 4.810 4.810 4.589 0.221 RESID 143 (S): CA 56.498 56.498 57.194 -0.696 RESID 143 (S): CB 65.964 65.964 64.589 1.375 RESID 143 (S): H 7.334 7.334 7.746 -0.412 RESID 144 (D): N 124.249 124.249 123.054 1.195 RESID 144 (D): HA 4.500 4.500 4.754 -0.254 RESID 144 (D): CA 57.493 57.493 56.870 0.623 RESID 144 (D): CB 40.664 40.664 40.838 -0.174 RESID 144 (D): H 9.014 9.014 8.666 0.348 RESID 145 (Y): N 118.991 118.991 115.816 3.175 RESID 145 (Y): HA 4.196 4.196 4.598 -0.402 RESID 145 (Y): CA 61.351 61.351 59.294 2.057 RESID 145 (Y): CB 38.075 38.075 37.343 0.732 RESID 145 (Y): H 8.551 8.551 7.564 0.987 RESID 146 (E): N 119.217 119.217 120.590 -1.373 RESID 146 (E): HA 3.563 3.563 4.477 -0.914 RESID 146 (E): CA 59.921 59.921 59.520 0.401 RESID 146 (E): CB 30.297 30.297 29.915 0.382 RESID 146 (E): H 7.741 7.741 7.815 -0.074 RESID 147 (D): N 119.565 119.565 118.594 0.971 RESID 147 (D): HA 4.498 4.498 4.695 -0.197 RESID 147 (D): CA 58.185 58.185 57.137 1.048 RESID 147 (D): CB 40.598 40.598 40.557 0.041 RESID 147 (D): H 8.139 8.139 7.970 0.169 RESID 148 (R): N 120.296 120.296 118.588 1.708 RESID 148 (R): HA 4.004 4.004 4.147 -0.143 RESID 148 (R): CA 59.393 59.393 58.554 0.839 RESID 148 (R): CB 29.910 29.910 29.852 0.058 RESID 148 (R): H 8.181 8.181 7.692 0.489 RESID 149 (Y): N 121.152 121.152 122.299 -1.147 RESID 149 (Y): HA 3.819 3.819 4.477 -0.658 RESID 149 (Y): CA 62.195 62.195 59.220 2.975 RESID 149 (Y): CB 37.808 37.808 38.319 -0.511 RESID 149 (Y): H 8.333 8.333 7.631 0.702 RESID 150 (Y): N 120.365 120.365 121.025 -0.660 RESID 150 (Y): HA 4.122 4.122 3.426 0.696 RESID 150 (Y): CA 62.969 62.969 60.649 2.320 RESID 150 (Y): CB 38.207 38.207 37.864 0.343 RESID 150 (Y): H 8.942 8.942 8.187 0.755 RESID 151 (R): N 117.982 117.982 116.227 1.755 RESID 151 (R): HA 3.938 3.938 3.373 0.565 RESID 151 (R): CA 59.940 59.940 58.353 1.587 RESID 151 (R): CB 29.731 29.731 29.504 0.227 RESID 151 (R): H 7.938 7.938 7.463 0.475 RESID 152 (E): N 116.389 116.389 119.207 -2.818 RESID 152 (E): HA 4.059 4.059 4.106 -0.047 RESID 152 (E): CA 57.990 57.990 59.479 -1.489 RESID 152 (E): CB 29.915 29.915 29.510 0.405 RESID 152 (E): H 8.068 8.068 7.876 0.192 RESID 153 (N): N 114.690 114.690 116.021 -1.331 RESID 153 (N): HA 4.406 4.406 4.406 -0.000 RESID 153 (N): CA 54.814 54.814 54.262 0.552 RESID 153 (N): CB 41.178 41.178 37.801 3.377 RESID 153 (N): H 7.525 7.525 7.448 0.077 RESID 154 (M): N 119.058 119.058 121.755 -2.697 RESID 154 (M): HA 3.417 3.417 3.600 -0.183 RESID 154 (M): CA 59.193 59.193 58.767 0.426 RESID 154 (M): CB 30.258 30.258 31.731 -1.473 RESID 154 (M): H 7.993 7.993 7.363 0.630 RESID 155 (H): N 116.083 116.083 116.607 -0.524 RESID 155 (H): HA 4.208 4.208 4.230 -0.022 RESID 155 (H): CA 57.382 57.382 59.279 -1.897 RESID 155 (H): CB 28.955 28.955 29.236 -0.281 RESID 155 (H): H 7.988 7.988 7.543 0.445 RESID 156 (R): N 118.993 118.993 117.281 1.712 RESID 156 (R): HA 4.133 4.133 4.238 -0.105 RESID 156 (R): CA 56.135 56.135 57.039 -0.904 RESID 156 (R): CB 30.521 30.521 30.795 -0.274 RESID 156 (R): H 7.488 7.488 7.563 -0.075 RESID 157 (Y): N 121.321 121.321 117.980 3.341 RESID 157 (Y): HA 4.991 4.991 4.779 0.212 RESID 157 (Y): CA 52.644 52.644 53.795 -1.151 RESID 157 (Y): CB 34.873 34.873 37.633 -2.760 RESID 157 (Y): H 7.433 7.433 7.319 0.114 RESID 158 (P): HA 4.338 4.338 4.462 -0.124 RESID 158 (P): CA 63.651 63.651 62.824 0.827 RESID 158 (P): CB 32.005 32.005 33.167 -1.163 RESID 159 (N): N 116.696 116.696 116.636 0.060 RESID 159 (N): HA 4.690 4.690 4.701 -0.011 RESID 159 (N): CA 51.997 51.997 53.180 -1.183 RESID 159 (N): CB 38.375 38.375 39.586 -1.211 RESID 159 (N): H 8.673 8.673 8.668 0.005 RESID 160 (Q): N 114.313 114.313 117.512 -3.199 RESID 160 (Q): HA 4.523 4.523 4.635 -0.112 RESID 160 (Q): CA 54.286 54.286 54.534 -0.248 RESID 160 (Q): CB 32.975 32.975 32.614 0.361 RESID 160 (Q): H 7.319 7.319 7.679 -0.360 RESID 161 (V): N 112.569 112.569 115.171 -2.602 RESID 161 (V): HA 4.927 4.927 4.576 0.351 RESID 161 (V): CA 58.651 58.651 59.800 -1.149 RESID 161 (V): CB 33.812 33.812 34.627 -0.815 RESID 161 (V): H 8.477 8.477 8.188 0.289 RESID 162 (Y): N 121.525 121.525 123.212 -1.687 RESID 162 (Y): HA 5.507 5.507 5.353 0.154 RESID 162 (Y): CA 57.133 57.133 56.222 0.911 RESID 162 (Y): CB 41.970 41.970 42.125 -0.155 RESID 162 (Y): H 8.490 8.490 8.691 -0.201 RESID 163 (Y): N 111.081 111.081 118.589 -7.508 RESID 163 (Y): HA 4.758 4.758 5.193 -0.435 RESID 163 (Y): CA 55.367 55.367 56.827 -1.460 RESID 163 (Y): CB 40.401 40.401 39.908 0.493 RESID 163 (Y): H 8.593 8.593 8.547 0.046 RESID 165 (P): HA 4.490 4.490 4.598 -0.108 RESID 165 (P): CA 62.967 62.967 62.610 0.357 RESID 165 (P): CB 32.372 32.372 32.199 0.173 RESID 166 (M): N 121.408 121.408 116.427 4.981 RESID 166 (M): HA 4.438 4.438 3.804 0.634 RESID 166 (M): CA 57.081 57.081 55.543 1.538 RESID 166 (M): CB 32.165 32.165 31.467 0.698 RESID 166 (M): H 9.013 9.013 8.227 0.786 RESID 167 (D): N 119.933 119.933 118.782 1.151 RESID 167 (D): HA 4.754 4.754 4.635 0.119 RESID 167 (D): CA 52.485 52.485 55.075 -2.591 RESID 167 (D): CB 38.802 38.802 41.047 -2.245 RESID 167 (D): H 8.176 8.176 7.718 0.458 RESID 168 (E): N 116.934 116.934 117.155 -0.221 RESID 168 (E): HA 4.308 4.308 4.327 -0.019 RESID 168 (E): CA 58.638 58.638 56.078 2.560 RESID 168 (E): CB 29.185 29.185 28.761 0.424 RESID 168 (E): H 8.332 8.332 8.359 -0.027 RESID 170 (S): N 116.603 116.603 111.924 4.679 RESID 170 (S): HA 4.374 4.374 3.977 0.397 RESID 170 (S): CA 58.475 58.475 59.038 -0.563 RESID 170 (S): CB 63.677 63.677 62.226 1.451 RESID 170 (S): H 8.560 8.560 8.318 0.242 RESID 172 (Q): N 120.404 120.404 118.929 1.475 RESID 172 (Q): HA 4.750 4.750 4.614 0.136 RESID 172 (Q): CA 59.899 59.899 54.865 5.034 RESID 172 (Q): CB 29.023 29.023 31.828 -2.805 RESID 172 (Q): H 8.635 8.635 7.605 1.030 RESID 173 (N): N 116.470 116.470 122.984 -6.514 RESID 173 (N): HA 4.237 4.237 4.504 -0.267 RESID 173 (N): CA 56.470 56.470 55.502 0.968 RESID 173 (N): CB 37.812 37.812 38.514 -0.702 RESID 173 (N): H 8.352 8.352 9.007 -0.655 RESID 174 (N): N 118.500 118.500 118.462 0.038 RESID 174 (N): HA 4.534 4.534 4.634 -0.100 RESID 174 (N): CA 55.905 55.905 55.057 0.848 RESID 174 (N): CB 37.760 37.760 38.150 -0.390 RESID 174 (N): H 8.602 8.602 8.475 0.127 RESID 175 (F): CB 39.641 39.641 38.387 1.254 RESID 176 (V): N 120.134 120.134 120.319 -0.185 RESID 176 (V): HA 3.564 3.564 2.659 0.905 RESID 176 (V): CA 67.737 67.737 65.291 2.446 RESID 176 (V): CB 31.951 31.951 30.020 1.931 RESID 176 (V): H 9.002 9.002 7.138 1.864 RESID 177 (H): N 117.217 117.217 118.753 -1.536 RESID 177 (H): HA 4.304 4.304 4.112 0.192 RESID 177 (H): CA 59.781 59.781 60.354 -0.573 RESID 177 (H): CB 28.264 28.264 29.420 -1.156 RESID 177 (H): H 8.330 8.330 8.073 0.257 RESID 178 (D): N 118.497 118.497 119.252 -0.755 RESID 178 (D): HA 4.500 4.500 4.618 -0.118 RESID 178 (D): CA 57.423 57.423 56.552 0.871 RESID 178 (D): CB 41.792 41.792 41.211 0.581 RESID 178 (D): H 7.696 7.696 7.908 -0.212 RESID 179 (C): N 119.012 119.012 120.245 -1.233 RESID 179 (C): HA 4.753 4.753 4.371 0.382 RESID 179 (C): CA 58.466 58.466 62.464 -3.998 RESID 179 (C): CB 40.758 40.758 25.751 15.007 RESID 179 (C): H 8.037 8.037 7.497 0.540 RESID 180 (V): N 125.063 125.063 120.334 4.729 RESID 180 (V): HA 3.667 3.667 3.646 0.021 RESID 180 (V): CA 66.293 66.293 66.868 -0.575 RESID 180 (V): CB 32.028 32.028 32.005 0.023 RESID 180 (V): H 9.212 9.212 8.535 0.677 RESID 181 (N): N 116.153 116.153 119.122 -2.969 RESID 181 (N): HA 4.311 4.311 4.470 -0.159 RESID 181 (N): CA 56.622 56.622 56.314 0.308 RESID 181 (N): CB 38.749 38.749 38.230 0.519 RESID 181 (N): H 7.626 7.626 7.471 0.155 RESID 182 (I): N 118.637 118.637 119.811 -1.174 RESID 182 (I): HA 3.787 3.787 3.722 0.065 RESID 182 (I): CA 62.078 62.078 64.025 -1.947 RESID 182 (I): CB 36.535 36.535 36.452 0.083 RESID 182 (I): H 8.610 8.610 8.614 -0.004 RESID 183 (T): N 118.229 118.229 117.503 0.726 RESID 183 (T): HA 4.097 4.097 4.003 0.094 RESID 183 (T): CA 68.834 68.834 67.131 1.703 RESID 183 (T): CB 68.258 68.258 68.763 -0.505 RESID 183 (T): H 8.140 8.140 8.006 0.134 RESID 184 (I): N 120.906 120.906 121.270 -0.364 RESID 184 (I): HA 3.666 3.666 3.914 -0.248 RESID 184 (I): CA 66.259 66.259 63.098 3.161 RESID 184 (I): CB 36.824 36.824 37.964 -1.140 RESID 184 (I): H 8.450 8.450 7.687 0.763 RESID 185 (K): N 123.208 123.208 121.418 1.790 RESID 185 (K): HA 4.067 4.067 3.836 0.231 RESID 185 (K): CA 59.987 59.987 60.226 -0.239 RESID 185 (K): CB 32.119 32.119 32.162 -0.043 RESID 185 (K): H 8.067 8.067 8.428 -0.361 RESID 186 (Q): N 116.879 116.879 117.704 -0.825 RESID 186 (Q): HA 4.059 4.059 3.986 0.073 RESID 186 (Q): CA 58.010 58.010 58.770 -0.760 RESID 186 (Q): CB 27.982 27.982 28.150 -0.168 RESID 186 (Q): H 8.493 8.493 8.356 0.137 RESID 187 (H): N 119.676 119.676 121.480 -1.804 RESID 187 (H): HA 4.579 4.579 4.418 0.161 RESID 187 (H): CA 59.465 59.465 59.595 -0.130 RESID 187 (H): CB 31.628 31.628 29.732 1.896 RESID 187 (H): H 8.435 8.435 7.518 0.917 RESID 188 (T): N 114.500 114.500 115.139 -0.639 RESID 188 (T): HA 4.090 4.090 3.806 0.284 RESID 188 (T): CA 66.210 66.210 65.575 0.635 RESID 188 (T): CB 68.800 68.800 68.491 0.309 RESID 188 (T): H 8.440 8.440 8.406 0.034 RESID 189 (V): N 122.934 122.934 120.000 2.934 RESID 189 (V): HA 3.838 3.838 3.824 0.014 RESID 189 (V): CA 65.832 65.832 65.487 0.345 RESID 189 (V): CB 31.897 31.897 31.952 -0.055 RESID 189 (V): H 8.057 8.057 7.691 0.366 RESID 190 (T): N 115.101 115.101 111.588 3.513 RESID 190 (T): HA 4.140 4.140 4.160 -0.020 RESID 190 (T): CA 64.907 64.907 65.949 -1.042 RESID 190 (T): CB 69.041 69.041 68.141 0.900 RESID 190 (T): H 8.131 8.131 7.410 0.721 RESID 191 (T): N 114.546 114.546 119.526 -4.980 RESID 191 (T): HA 4.092 4.092 3.821 0.271 RESID 191 (T): CA 64.801 64.801 67.427 -2.626 RESID 191 (T): CB 69.145 69.145 68.467 0.678 RESID 191 (T): H 8.011 8.011 8.000 0.011 RESID 192 (T): N 117.876 117.876 114.273 3.603 RESID 192 (T): HA 4.373 4.373 4.606 -0.233 RESID 192 (T): CA 64.935 64.935 65.465 -0.530 RESID 192 (T): CB 69.043 69.043 68.330 0.713 RESID 192 (T): H 8.224 8.224 7.584 0.640 RESID 193 (T): N 116.232 116.232 117.604 -1.372 RESID 193 (T): HA 4.204 4.204 4.105 0.099 RESID 193 (T): CA 64.311 64.311 65.343 -1.032 RESID 193 (T): CB 68.981 68.981 68.688 0.293 RESID 193 (T): H 7.805 7.805 7.607 0.198 RESID 194 (K): N 119.843 119.843 118.698 1.145 RESID 194 (K): HA 4.384 4.384 4.387 -0.003 RESID 194 (K): CA 56.220 56.220 55.375 0.845 RESID 194 (K): CB 32.527 32.527 32.437 0.090 RESID 194 (K): H 7.504 7.504 7.675 -0.171 RESID 195 (G): N 107.946 107.946 107.942 0.004 RESID 195 (G): CA 45.431 45.431 45.157 0.274 RESID 195 (G): H 7.924 7.924 7.630 0.294 RESID 196 (E): N 120.063 120.063 120.019 0.044 RESID 196 (E): HA 4.255 4.255 4.690 -0.435 RESID 196 (E): CA 55.597 55.597 54.668 0.929 RESID 196 (E): CB 31.073 31.073 32.755 -1.682 RESID 196 (E): H 7.465 7.465 8.212 -0.747 RESID 197 (N): N 119.350 119.350 118.880 0.470 RESID 197 (N): HA 4.657 4.657 5.091 -0.434 RESID 197 (N): CA 52.673 52.673 53.243 -0.570 RESID 197 (N): CB 40.827 40.827 39.919 0.908 RESID 197 (N): H 8.458 8.458 8.561 -0.103 RESID 198 (F): N 121.688 121.688 120.442 1.246 RESID 198 (F): HA 5.317 5.317 4.897 0.420 RESID 198 (F): CA 56.571 56.571 56.651 -0.080 RESID 198 (F): CB 40.093 40.093 42.748 -2.655 RESID 198 (F): H 8.709 8.709 8.385 0.324 RESID 199 (T): N 115.904 115.904 115.565 0.339 RESID 199 (T): HA 4.624 4.624 4.698 -0.074 RESID 199 (T): CA 60.343 60.343 61.161 -0.818 RESID 199 (T): CB 72.033 72.033 70.746 1.287 RESID 199 (T): H 9.547 9.547 9.259 0.288 RESID 200 (E): N 119.988 119.988 120.344 -0.356 RESID 200 (E): HA 4.067 4.067 4.035 0.032 RESID 200 (E): CA 60.027 60.027 59.743 0.284 RESID 200 (E): CB 28.976 28.976 28.653 0.323 RESID 200 (E): H 9.132 9.132 8.968 0.164 RESID 201 (T): N 116.221 116.221 115.931 0.290 RESID 201 (T): HA 3.796 3.796 4.155 -0.359 RESID 201 (T): CA 66.781 66.781 66.299 0.482 RESID 201 (T): CB 68.581 68.581 68.246 0.335 RESID 201 (T): H 7.934 7.934 8.200 -0.266 RESID 202 (D): N 120.001 120.001 122.785 -2.784 RESID 202 (D): HA 4.598 4.598 4.664 -0.066 RESID 202 (D): CA 57.984 57.984 57.776 0.208 RESID 202 (D): CB 41.756 41.756 40.743 1.013 RESID 202 (D): H 7.503 7.503 8.086 -0.583 RESID 203 (V): N 119.529 119.529 119.979 -0.450 RESID 203 (V): HA 3.279 3.279 3.588 -0.309 RESID 203 (V): CA 67.817 67.817 66.567 1.250 RESID 203 (V): CB 31.528 31.528 31.563 -0.035 RESID 203 (V): H 8.209 8.209 7.821 0.388 RESID 204 (K): N 119.051 119.051 120.343 -1.292 RESID 204 (K): HA 4.082 4.082 3.959 0.123 RESID 204 (K): CA 59.268 59.268 59.680 -0.412 RESID 204 (K): CB 31.979 31.979 32.630 -0.651 RESID 204 (K): H 7.714 7.714 8.009 -0.295 RESID 205 (M): N 118.581 118.581 116.574 2.007 RESID 205 (M): HA 4.167 4.167 4.401 -0.234 RESID 205 (M): CA 59.984 59.984 58.675 1.308 RESID 205 (M): CB 32.933 32.933 33.084 -0.151 RESID 205 (M): H 8.182 8.182 8.235 -0.053 RESID 206 (M): N 118.259 118.259 117.279 0.980 RESID 206 (M): HA 3.561 3.561 4.050 -0.489 RESID 206 (M): CA 59.967 59.967 58.343 1.623 RESID 206 (M): CB 33.824 33.824 31.788 2.036 RESID 206 (M): H 8.691 8.691 7.673 1.018 RESID 207 (E): N 118.878 118.878 119.941 -1.063 RESID 207 (E): HA 3.658 3.658 3.929 -0.271 RESID 207 (E): CA 60.702 60.702 59.140 1.562 RESID 207 (E): CB 29.000 29.000 29.361 -0.361 RESID 207 (E): H 8.544 8.544 8.044 0.500 RESID 208 (R): N 116.694 116.694 118.010 -1.316 RESID 208 (R): HA 4.228 4.228 4.031 0.197 RESID 208 (R): CA 58.554 58.554 58.835 -0.281 RESID 208 (R): CB 30.136 30.136 30.020 0.116 RESID 208 (R): H 7.289 7.289 7.613 -0.324 RESID 209 (V): N 119.035 119.035 115.566 3.469 RESID 209 (V): HA 3.837 3.837 4.012 -0.175 RESID 209 (V): CA 65.766 65.766 65.370 0.396 RESID 209 (V): CB 32.213 32.213 32.038 0.175 RESID 209 (V): H 8.279 8.279 7.374 0.905 RESID 210 (V): N 121.668 121.668 117.079 4.589 RESID 210 (V): HA 3.597 3.597 3.782 -0.185 RESID 210 (V): CA 66.639 66.639 65.453 1.186 RESID 210 (V): CB 31.097 31.097 30.735 0.362 RESID 210 (V): H 9.183 9.183 7.484 1.699 RESID 211 (E): N 120.770 120.770 120.431 0.339 RESID 211 (E): HA 3.603 3.603 3.801 -0.199 RESID 211 (E): CA 61.132 61.132 60.063 1.069 RESID 211 (E): CB 29.153 29.153 28.944 0.209 RESID 211 (E): H 8.041 8.041 7.673 0.368 RESID 212 (Q): N 114.580 114.580 117.378 -2.798 RESID 212 (Q): HA 3.662 3.662 4.100 -0.438 RESID 212 (Q): CA 58.509 58.509 57.872 0.637 RESID 212 (Q): CB 27.824 27.824 27.929 -0.105 RESID 212 (Q): H 7.096 7.096 8.042 -0.946 RESID 213 (M): N 119.748 119.748 120.735 -0.987 RESID 213 (M): HA 4.167 4.167 4.221 -0.054 RESID 213 (M): CA 59.928 59.928 59.090 0.838 RESID 213 (M): CB 34.529 34.529 32.653 1.876 RESID 213 (M): H 8.145 8.145 7.675 0.470 RESID 214 (C): N 119.538 119.538 119.087 0.451 RESID 214 (C): HA 4.427 4.427 4.224 0.203 RESID 214 (C): CA 59.838 59.838 62.049 -2.211 RESID 214 (C): CB 41.798 41.798 25.577 16.221 RESID 214 (C): H 9.275 9.275 7.866 1.409 RESID 215 (I): N 123.982 123.982 120.788 3.194 RESID 215 (I): HA 3.579 3.579 3.851 -0.272 RESID 215 (I): CA 66.649 66.649 65.651 0.998 RESID 215 (I): CB 38.152 38.152 37.920 0.232 RESID 215 (I): H 8.434 8.434 7.618 0.816 RESID 216 (T): N 118.728 118.728 116.383 2.345 RESID 216 (T): HA 3.835 3.835 3.962 -0.127 RESID 216 (T): CA 67.425 67.425 67.116 0.309 RESID 216 (T): CB 68.035 68.035 68.330 -0.295 RESID 216 (T): H 8.097 8.097 7.840 0.257 RESID 217 (Q): N 122.368 122.368 120.478 1.890 RESID 217 (Q): HA 3.662 3.662 4.140 -0.478 RESID 217 (Q): CA 58.462 58.462 58.506 -0.044 RESID 217 (Q): CB 28.075 28.075 28.416 -0.341 RESID 217 (Q): H 8.637 8.637 7.671 0.966 RESID 218 (Y): N 121.512 121.512 122.807 -1.295 RESID 218 (Y): HA 2.929 2.929 4.116 -1.187 RESID 218 (Y): CA 61.904 61.904 60.503 1.401 RESID 218 (Y): CB 37.075 37.075 38.315 -1.240 RESID 218 (Y): H 8.705 8.705 8.957 -0.252 RESID 219 (K): N 120.801 120.801 116.994 3.807 RESID 219 (K): HA 3.667 3.667 3.618 0.049 RESID 219 (K): CA 60.001 60.001 57.878 2.123 RESID 219 (K): CB 31.732 31.732 31.469 0.263 RESID 219 (K): H 8.232 8.232 8.303 -0.071 RESID 220 (R): HA 3.978 3.978 3.986 -0.008 RESID 220 (R): CA 59.013 59.013 59.250 -0.237 RESID 220 (R): CB 30.028 30.028 30.306 -0.278 RESID 221 (E): N 119.690 119.690 118.143 1.547 RESID 221 (E): HA 4.035 4.035 4.109 -0.074 RESID 221 (E): CA 58.006 58.006 58.693 -0.687 RESID 221 (E): CB 29.270 29.270 29.721 -0.451 RESID 221 (E): H 8.521 8.521 8.445 0.076 RESID 222 (S): N 115.963 115.963 115.333 0.630 RESID 222 (S): HA 3.884 3.884 4.000 -0.116 RESID 222 (S): CA 61.500 61.500 61.994 -0.494 RESID 222 (S): CB 62.207 62.207 62.379 -0.172 RESID 222 (S): H 8.543 8.543 8.345 0.198 RESID 223 (Q): N 120.695 120.695 120.214 0.481 RESID 223 (Q): HA 4.152 4.152 3.716 0.436 RESID 223 (Q): CA 58.646 58.646 58.210 0.436 RESID 223 (Q): CB 28.299 28.299 28.380 -0.081 RESID 223 (Q): H 7.486 7.486 7.225 0.261 RESID 224 (A): N 120.905 120.905 120.537 0.368 RESID 224 (A): HA 4.169 4.169 4.140 0.029 RESID 224 (A): CA 54.404 54.404 54.251 0.153 RESID 224 (A): CB 18.233 18.233 18.479 -0.246 RESID 224 (A): H 7.497 7.497 7.364 0.133 RESID 225 (Y): N 119.969 119.969 121.142 -1.173 RESID 225 (Y): HA 4.080 4.080 4.165 -0.085 RESID 225 (Y): CA 61.060 61.060 61.085 -0.025 RESID 225 (Y): CB 39.008 39.008 38.795 0.213 RESID 225 (Y): H 8.215 8.215 7.749 0.466 RESID 226 (Y): N 117.988 117.988 117.210 0.778 RESID 226 (Y): HA 4.319 4.319 4.068 0.251 RESID 226 (Y): CA 59.543 59.543 58.133 1.409 RESID 226 (Y): CB 37.769 37.769 36.621 1.148 RESID 226 (Y): H 8.022 8.022 8.504 -0.482 RESID 227 (Q): N 118.911 118.911 118.705 0.206 RESID 227 (Q): HA 4.189 4.189 4.128 0.061 RESID 227 (Q): CA 57.002 57.002 57.267 -0.265 RESID 227 (Q): CB 28.740 28.740 27.618 1.122 RESID 227 (Q): H 7.838 7.838 7.637 0.201 RESID 228 (R): N 119.910 119.910 118.658 1.252 RESID 228 (R): HA 4.207 4.207 4.227 -0.020 RESID 228 (R): CA 57.338 57.338 56.702 0.636 RESID 228 (R): CB 30.390 30.390 29.779 0.611 RESID 228 (R): H 7.862 7.862 8.055 -0.193 RESID 229 (G): N 108.627 108.627 107.021 1.606 RESID 229 (G): CA 45.477 45.477 45.285 0.192 RESID 229 (G): H 8.092 8.092 7.806 0.286 RESID 230 (S): N 115.141 115.141 114.461 0.680 RESID 230 (S): HA 4.330 4.330 4.706 -0.376 RESID 230 (S): CA 58.650 58.650 57.975 0.675 RESID 230 (S): CB 63.641 63.641 64.352 -0.711 RESID 230 (S): H 8.050 8.050 7.537 0.513 N HA C CA CB H RESID 92 (G): 2.721 ----- ----- 0.043 ----- -0.453 RESID 93 (G): 1.853 ----- ----- 0.066 ----- 0.044 RESID 94 (G): 1.407 ----- ----- 0.348 ----- 0.123 RESID 95 (T): 0.099 -0.024 ----- 0.863 -0.711 -0.033 RESID 96 (H): 1.133 -0.291 ----- -0.447 -1.846 -0.235 RESID 97 (S): 2.009 -0.217 ----- 0.660 -0.578 -0.146 RESID 98 (Q): -2.739 -0.401 ----- 0.239 -1.134 -0.071 RESID 99 (W): -6.308 -0.124 ----- -0.550 -1.083 -0.309 RESID 100 (N): -1.386 0.483 ----- 0.937 -1.583 0.555 RESID 101 (K): 0.362 0.171 ----- -0.700 -0.574 0.038 RESID 102 (P): ----- -0.165 ----- -0.563 -0.206 ----- RESID 103 (S): 2.018 -0.353 ----- 0.225 -2.659 0.427 RESID 104 (K): 3.402 -0.282 ----- -0.336 0.477 0.028 RESID 105 (P): ----- -0.159 ----- 0.341 -0.227 ----- RESID 106 (K): 2.522 -0.358 ----- 0.543 -2.134 -0.297 RESID 107 (T): 1.167 -0.480 ----- 0.457 -0.609 -0.362 RESID 108 (N): 0.633 -0.535 ----- 0.915 -1.799 -0.172 RESID 109 (M): 2.389 -0.530 ----- 0.516 -2.664 -0.485 RESID 110 (K): 2.045 -0.460 ----- 0.601 -2.493 -0.560 RESID 111 (H): -1.629 -0.445 ----- 0.804 -3.255 0.027 RESID 112 (M): 2.155 -0.657 ----- 0.106 -2.659 -0.639 RESID 113 (A): 0.073 -1.040 ----- 0.684 -2.023 -0.818 RESID 114 (G): 1.511 ----- ----- -0.394 ----- -1.969 RESID 115 (A): 1.245 -0.309 ----- 0.594 -1.421 -0.140 RESID 116 (A): -0.544 -0.348 ----- 0.463 1.037 -0.136 RESID 117 (A): -2.536 -0.334 ----- -0.316 -0.104 -0.520 RESID 118 (A): -0.950 -0.159 ----- 0.284 -0.831 0.601 RESID 119 (G): 0.773 ----- ----- 0.013 ----- -0.173 RESID 120 (A): 0.168 -0.247 ----- -0.345 0.047 0.220 RESID 121 (V): 6.025 0.377 ----- -1.228 2.689 -0.404 RESID 122 (V): 4.136 0.161 ----- -2.354 1.478 0.786 RESID 123 (G): 6.540 ----- ----- -0.199 ----- 0.189 RESID 124 (G): -6.698 ----- ----- -0.379 ----- 0.093 RESID 125 (L): 0.146 -0.280 ----- -0.469 -0.414 0.560 RESID 126 (G): 4.685 ----- ----- 0.750 ----- -0.119 RESID 127 (G): 2.505 ----- ----- 0.099 ----- 0.320 RESID 128 (Y): -1.767 -0.346 ----- 0.513 0.674 -0.275 RESID 129 (M): 2.157 0.199 ----- 0.144 -2.160 0.339 RESID 130 (L): 4.622 -0.534 ----- 0.519 -2.309 0.043 RESID 131 (G): 5.928 ----- ----- -0.618 ----- 0.691 RESID 132 (S): -3.867 -0.075 ----- 0.070 0.179 0.125 RESID 133 (A): 1.732 -0.140 ----- 1.025 -2.609 0.534 RESID 134 (M): -1.037 -0.176 ----- 0.029 0.628 0.226 RESID 135 (S): -0.045 -0.160 ----- 0.167 -0.949 -0.045 RESID 136 (R): 2.319 -0.205 ----- 0.383 -0.917 0.016 RESID 137 (P): ----- -0.157 ----- -0.380 -0.702 ----- RESID 138 (I): 1.979 0.127 ----- 0.200 -2.297 0.608 RESID 139 (I): 1.127 0.128 ----- 0.185 -1.858 -1.474 RESID 140 (H): 0.144 0.517 ----- -1.356 1.303 0.765 RESID 141 (F): -0.058 -0.186 ----- 0.487 1.464 2.114 RESID 142 (G): 2.425 ----- ----- 0.240 ----- 1.074 RESID 143 (S): -2.608 0.221 ----- -0.696 1.375 -0.412 RESID 144 (D): 1.195 -0.254 ----- 0.623 -0.174 0.348 RESID 145 (Y): 3.175 -0.402 ----- 2.057 0.732 0.987 RESID 146 (E): -1.373 -0.914 ----- 0.401 0.382 -0.074 RESID 147 (D): 0.971 -0.197 ----- 1.048 0.041 0.169 RESID 148 (R): 1.708 -0.143 ----- 0.839 0.058 0.489 RESID 149 (Y): -1.147 -0.658 ----- 2.975 -0.511 0.702 RESID 150 (Y): -0.660 0.696 ----- 2.320 0.343 0.755 RESID 151 (R): 1.755 0.565 ----- 1.587 0.227 0.475 RESID 152 (E): -2.818 -0.047 ----- -1.489 0.405 0.192 RESID 153 (N): -1.331 -0.000 ----- 0.552 3.377 0.077 RESID 154 (M): -2.697 -0.183 ----- 0.426 -1.473 0.630 RESID 155 (H): -0.524 -0.022 ----- -1.897 -0.281 0.445 RESID 156 (R): 1.712 -0.105 ----- -0.904 -0.274 -0.075 RESID 157 (Y): 3.341 0.212 ----- -1.151 -2.760 0.114 RESID 158 (P): ----- -0.124 ----- 0.827 -1.163 ----- RESID 159 (N): 0.060 -0.011 ----- -1.183 -1.211 0.005 RESID 160 (Q): -3.199 -0.112 ----- -0.248 0.361 -0.360 RESID 161 (V): -2.602 0.351 ----- -1.149 -0.815 0.289 RESID 162 (Y): -1.687 0.154 ----- 0.911 -0.155 -0.201 RESID 163 (Y): -7.508 -0.435 ----- -1.460 0.493 0.046 RESID 165 (P): ----- -0.108 ----- 0.357 0.173 ----- RESID 166 (M): 4.981 0.634 ----- 1.538 0.698 0.786 RESID 167 (D): 1.151 0.119 ----- -2.591 -2.245 0.458 RESID 168 (E): -0.221 -0.019 ----- 2.560 0.424 -0.027 RESID 170 (S): 4.679 0.397 ----- -0.563 1.451 0.242 RESID 172 (Q): 1.475 0.136 ----- 5.034 -2.805 1.030 RESID 173 (N): -6.514 -0.267 ----- 0.968 -0.702 -0.655 RESID 174 (N): 0.038 -0.100 ----- 0.848 -0.390 0.127 RESID 175 (F): ----- ----- ----- ----- 1.254 ----- RESID 176 (V): -0.185 0.905 ----- 2.446 1.931 1.864 RESID 177 (H): -1.536 0.192 ----- -0.573 -1.156 0.257 RESID 178 (D): -0.755 -0.118 ----- 0.871 0.581 -0.212 RESID 179 (C): -1.233 0.382 ----- -3.998 15.007 0.540 RESID 180 (V): 4.729 0.021 ----- -0.575 0.023 0.677 RESID 181 (N): -2.969 -0.159 ----- 0.308 0.519 0.155 RESID 182 (I): -1.174 0.065 ----- -1.947 0.083 -0.004 RESID 183 (T): 0.726 0.094 ----- 1.703 -0.505 0.134 RESID 184 (I): -0.364 -0.248 ----- 3.161 -1.140 0.763 RESID 185 (K): 1.790 0.231 ----- -0.239 -0.043 -0.361 RESID 186 (Q): -0.825 0.073 ----- -0.760 -0.168 0.137 RESID 187 (H): -1.804 0.161 ----- -0.130 1.896 0.917 RESID 188 (T): -0.639 0.284 ----- 0.635 0.309 0.034 RESID 189 (V): 2.934 0.014 ----- 0.345 -0.055 0.366 RESID 190 (T): 3.513 -0.020 ----- -1.042 0.900 0.721 RESID 191 (T): -4.980 0.271 ----- -2.626 0.678 0.011 RESID 192 (T): 3.603 -0.233 ----- -0.530 0.713 0.640 RESID 193 (T): -1.372 0.099 ----- -1.032 0.293 0.198 RESID 194 (K): 1.145 -0.003 ----- 0.845 0.090 -0.171 RESID 195 (G): 0.004 ----- ----- 0.274 ----- 0.294 RESID 196 (E): 0.044 -0.435 ----- 0.929 -1.682 -0.747 RESID 197 (N): 0.470 -0.434 ----- -0.570 0.908 -0.103 RESID 198 (F): 1.246 0.420 ----- -0.080 -2.655 0.324 RESID 199 (T): 0.339 -0.074 ----- -0.818 1.287 0.288 RESID 200 (E): -0.356 0.032 ----- 0.284 0.323 0.164 RESID 201 (T): 0.290 -0.359 ----- 0.482 0.335 -0.266 RESID 202 (D): -2.784 -0.066 ----- 0.208 1.013 -0.583 RESID 203 (V): -0.450 -0.309 ----- 1.250 -0.035 0.388 RESID 204 (K): -1.292 0.123 ----- -0.412 -0.651 -0.295 RESID 205 (M): 2.007 -0.234 ----- 1.308 -0.151 -0.053 RESID 206 (M): 0.980 -0.489 ----- 1.623 2.036 1.018 RESID 207 (E): -1.063 -0.271 ----- 1.562 -0.361 0.500 RESID 208 (R): -1.316 0.197 ----- -0.281 0.116 -0.324 RESID 209 (V): 3.469 -0.175 ----- 0.396 0.175 0.905 RESID 210 (V): 4.589 -0.185 ----- 1.186 0.362 1.699 RESID 211 (E): 0.339 -0.199 ----- 1.069 0.209 0.368 RESID 212 (Q): -2.798 -0.438 ----- 0.637 -0.105 -0.946 RESID 213 (M): -0.987 -0.054 ----- 0.838 1.876 0.470 RESID 214 (C): 0.451 0.203 ----- -2.211 16.221 1.409 RESID 215 (I): 3.194 -0.272 ----- 0.998 0.232 0.816 RESID 216 (T): 2.345 -0.127 ----- 0.309 -0.295 0.257 RESID 217 (Q): 1.890 -0.478 ----- -0.044 -0.341 0.966 RESID 218 (Y): -1.295 -1.187 ----- 1.401 -1.240 -0.252 RESID 219 (K): 3.807 0.049 ----- 2.123 0.263 -0.071 RESID 220 (R): ----- -0.008 ----- -0.237 -0.278 ----- RESID 221 (E): 1.547 -0.074 ----- -0.687 -0.451 0.076 RESID 222 (S): 0.630 -0.116 ----- -0.494 -0.172 0.198 RESID 223 (Q): 0.481 0.436 ----- 0.436 -0.081 0.261 RESID 224 (A): 0.368 0.029 ----- 0.153 -0.246 0.133 RESID 225 (Y): -1.173 -0.085 ----- -0.025 0.213 0.466 RESID 226 (Y): 0.778 0.251 ----- 1.409 1.148 -0.482 RESID 227 (Q): 0.206 0.061 ----- -0.265 1.122 0.201 RESID 228 (R): 1.252 -0.020 ----- 0.636 0.611 -0.193 RESID 229 (G): 1.606 ----- ----- 0.192 ----- 0.286 RESID 230 (S): 0.680 -0.376 ----- 0.675 -0.711 0.513 DATA CS_STAT_INFO N RMS: 2.531 ppm Count: 130 Average Difference: -0.446 +/- 2.501 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 149 Average Difference: 0.083 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 136 Average Difference: -0.205 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 2.344 ppm Count: 124 Average Difference: -0.004 +/- 2.354 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 130 Average Difference: -0.166 +/- 0.561 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 91 (Q): N 119.729 119.729 120.350 -0.621 RESID 91 (Q): HA 4.407 4.407 4.516 -0.109 RESID 91 (Q): CA 55.969 55.969 55.373 0.596 RESID 91 (Q): CB 29.576 29.576 30.122 -0.546 RESID 91 (Q): H 8.267 8.267 8.200 0.067 RESID 92 (G): N 110.081 110.081 107.080 3.001 RESID 92 (G): CA 45.115 45.115 44.737 0.378 RESID 92 (G): H 8.515 8.515 8.964 -0.449 RESID 93 (G): N 108.748 108.748 107.368 1.380 RESID 93 (G): CA 45.228 45.228 45.398 -0.170 RESID 93 (G): H 8.331 8.331 8.934 -0.603 RESID 94 (G): N 108.857 108.857 107.575 1.282 RESID 94 (G): CA 45.172 45.172 45.283 -0.112 RESID 94 (G): H 8.362 8.362 8.938 -0.576 RESID 95 (T): N 113.538 113.538 111.955 1.583 RESID 95 (T): HA 4.282 4.282 4.433 -0.151 RESID 95 (T): CA 61.906 61.906 61.518 0.388 RESID 95 (T): CB 69.711 69.711 70.530 -0.819 RESID 95 (T): H 8.129 8.129 7.999 0.130 RESID 96 (H): N 121.027 121.027 120.844 0.183 RESID 96 (H): HA 4.713 4.713 4.736 -0.023 RESID 96 (H): CA 55.169 55.169 56.693 -1.524 RESID 96 (H): CB 29.575 29.575 30.434 -0.859 RESID 96 (H): H 8.497 8.497 8.669 -0.172 RESID 97 (S): N 117.031 117.031 121.103 -4.072 RESID 97 (S): HA 4.405 4.405 4.192 0.213 RESID 97 (S): CA 58.379 58.379 58.172 0.207 RESID 97 (S): CB 63.535 63.535 63.871 -0.336 RESID 97 (S): H 8.275 8.275 8.509 -0.234 RESID 98 (Q): N 122.084 122.084 119.980 2.104 RESID 98 (Q): HA 4.279 4.279 4.483 -0.204 RESID 98 (Q): CA 55.970 55.970 55.532 0.438 RESID 98 (Q): CB 29.157 29.157 31.090 -1.933 RESID 98 (Q): H 8.462 8.462 7.731 0.731 RESID 99 (W): N 121.630 121.630 125.127 -3.497 RESID 99 (W): HA 4.676 4.676 4.910 -0.234 RESID 99 (W): CA 57.046 57.046 56.992 0.054 RESID 99 (W): CB 29.440 29.440 31.688 -2.248 RESID 99 (W): H 8.086 8.086 8.403 -0.317 RESID 100 (N): N 120.591 120.591 122.408 -1.817 RESID 100 (N): HA 4.602 4.602 4.521 0.081 RESID 100 (N): CA 52.675 52.675 51.764 0.911 RESID 100 (N): CB 38.781 38.781 40.467 -1.686 RESID 100 (N): H 8.095 8.095 7.550 0.545 RESID 101 (K): N 122.656 122.656 118.227 4.429 RESID 101 (K): HA 4.435 4.435 4.349 0.086 RESID 101 (K): CA 54.139 54.139 53.951 0.188 RESID 101 (K): CB 32.474 32.474 34.165 -1.691 RESID 101 (K): H 7.985 7.985 8.224 -0.239 RESID 102 (P): HA 4.425 4.425 4.459 -0.034 RESID 102 (P): CA 63.065 63.065 63.611 -0.546 RESID 102 (P): CB 32.056 32.056 32.528 -0.472 RESID 103 (S): N 116.881 116.881 113.933 2.948 RESID 103 (S): HA 4.430 4.430 4.787 -0.357 RESID 103 (S): CA 57.973 57.973 57.368 0.605 RESID 103 (S): CB 63.669 63.669 64.707 -1.038 RESID 103 (S): H 8.420 8.420 7.884 0.536 RESID 104 (K): N 124.163 124.163 120.968 3.195 RESID 104 (K): HA 4.620 4.620 4.837 -0.217 RESID 104 (K): CA 54.160 54.160 54.189 -0.029 RESID 104 (K): CB 32.606 32.606 34.074 -1.468 RESID 104 (K): H 8.321 8.321 8.366 -0.045 RESID 105 (P): HA 4.412 4.412 4.550 -0.138 RESID 105 (P): CA 63.012 63.012 63.149 -0.137 RESID 105 (P): CB 32.152 32.152 32.558 -0.406 RESID 106 (K): N 122.072 122.072 120.662 1.410 RESID 106 (K): HA 4.338 4.338 4.640 -0.302 RESID 106 (K): CA 56.299 56.299 55.538 0.761 RESID 106 (K): CB 32.928 32.928 35.641 -2.713 RESID 106 (K): H 8.516 8.516 8.195 0.321 RESID 107 (T): N 115.252 115.252 114.838 0.414 RESID 107 (T): HA 4.323 4.323 4.549 -0.226 RESID 107 (T): CA 61.523 61.523 62.224 -0.701 RESID 107 (T): CB 69.778 69.778 69.074 0.704 RESID 107 (T): H 8.133 8.133 8.414 -0.281 RESID 108 (N): N 121.344 121.344 122.454 -1.110 RESID 108 (N): HA 4.712 4.712 4.856 -0.144 RESID 108 (N): CA 53.019 53.019 52.873 0.146 RESID 108 (N): CB 38.728 38.728 39.243 -0.515 RESID 108 (N): H 8.537 8.537 8.759 -0.222 RESID 109 (M): N 121.309 121.309 120.932 0.377 RESID 109 (M): HA 4.437 4.437 4.505 -0.068 RESID 109 (M): CA 55.446 55.446 55.440 0.006 RESID 109 (M): CB 32.809 32.809 32.529 0.280 RESID 109 (M): H 8.346 8.346 7.776 0.570 RESID 110 (K): N 122.292 122.292 123.973 -1.681 RESID 110 (K): HA 4.237 4.237 4.595 -0.358 RESID 110 (K): CA 56.394 56.394 56.042 0.352 RESID 110 (K): CB 32.923 32.923 34.825 -1.902 RESID 110 (K): H 8.300 8.300 8.701 -0.401 RESID 111 (H): N 120.193 120.193 124.178 -3.985 RESID 111 (H): HA 4.642 4.642 4.931 -0.289 RESID 111 (H): CA 55.391 55.391 55.166 0.225 RESID 111 (H): CB 29.501 29.501 31.733 -2.232 RESID 111 (H): H 8.406 8.406 8.663 -0.257 RESID 112 (M): N 122.529 122.529 122.900 -0.371 RESID 112 (M): HA 4.464 4.464 4.869 -0.405 RESID 112 (M): CA 55.125 55.125 54.900 0.225 RESID 112 (M): CB 32.930 32.930 35.028 -2.098 RESID 112 (M): H 8.326 8.326 8.694 -0.368 RESID 113 (A): N 125.642 125.642 124.751 0.891 RESID 113 (A): HA 4.315 4.315 5.030 -0.715 RESID 113 (A): CA 52.521 52.521 52.050 0.471 RESID 113 (A): CB 19.181 19.181 21.245 -2.064 RESID 113 (A): H 8.370 8.370 8.640 -0.270 RESID 114 (G): N 108.473 108.473 107.436 1.037 RESID 114 (G): CA 45.175 45.175 45.380 -0.205 RESID 114 (G): H 8.373 8.373 8.285 0.088 RESID 115 (A): N 123.872 123.872 122.869 1.003 RESID 115 (A): HA 4.316 4.316 4.864 -0.548 RESID 115 (A): CA 52.496 52.496 52.253 0.243 RESID 115 (A): CB 19.181 19.181 20.521 -1.340 RESID 115 (A): H 8.134 8.134 7.855 0.279 RESID 116 (A): N 123.172 123.172 123.669 -0.497 RESID 116 (A): HA 4.287 4.287 4.815 -0.528 RESID 116 (A): CA 52.464 52.464 51.801 0.663 RESID 116 (A): CB 19.180 19.180 20.296 -1.116 RESID 116 (A): H 8.268 8.268 8.179 0.089 RESID 117 (A): N 123.253 123.253 121.469 1.784 RESID 117 (A): HA 4.277 4.277 4.393 -0.116 RESID 117 (A): CA 52.383 52.383 51.545 0.838 RESID 117 (A): CB 19.156 19.156 19.769 -0.613 RESID 117 (A): H 8.169 8.169 8.655 -0.486 RESID 118 (A): N 123.225 123.225 124.551 -1.326 RESID 118 (A): HA 4.282 4.282 4.205 0.077 RESID 118 (A): CA 52.469 52.469 52.429 0.040 RESID 118 (A): CB 19.129 19.129 16.656 2.473 RESID 118 (A): H 8.204 8.204 8.640 -0.436 RESID 119 (G): N 107.906 107.906 108.960 -1.054 RESID 119 (G): CA 45.089 45.089 44.829 0.260 RESID 119 (G): H 8.271 8.271 8.260 0.011 RESID 120 (A): N 123.540 123.540 123.904 -0.364 RESID 120 (A): HA 4.339 4.339 4.448 -0.109 RESID 120 (A): CA 52.282 52.282 52.615 -0.333 RESID 120 (A): CB 19.432 19.432 19.721 -0.289 RESID 120 (A): H 8.039 8.039 7.764 0.275 RESID 121 (V): N 119.579 119.579 111.016 8.563 RESID 121 (V): HA 4.117 4.117 3.780 0.337 RESID 121 (V): CA 62.142 62.142 63.358 -1.216 RESID 121 (V): CB 32.673 32.673 30.034 2.639 RESID 121 (V): H 8.109 8.109 8.660 -0.551 RESID 122 (V): N 124.655 124.655 121.025 3.630 RESID 122 (V): HA 4.081 4.081 3.937 0.144 RESID 122 (V): CA 62.430 62.430 64.727 -2.297 RESID 122 (V): CB 32.675 32.675 31.236 1.439 RESID 122 (V): H 8.262 8.262 7.275 0.987 RESID 123 (G): N 113.165 113.165 115.685 -2.520 RESID 123 (G): CA 45.264 45.264 44.823 0.441 RESID 123 (G): H 8.528 8.528 8.923 -0.395 RESID 124 (G): N 108.440 108.440 107.850 0.590 RESID 124 (G): CA 45.264 45.264 45.526 -0.262 RESID 124 (G): H 8.245 8.245 7.748 0.497 RESID 125 (L): N 121.679 121.679 122.607 -0.928 RESID 125 (L): HA 4.340 4.340 4.273 0.067 RESID 125 (L): CA 54.808 54.808 55.662 -0.854 RESID 125 (L): CB 42.417 42.417 41.855 0.562 RESID 125 (L): H 8.233 8.233 8.029 0.204 RESID 126 (G): N 109.818 109.818 106.582 3.236 RESID 126 (G): CA 46.266 46.266 46.316 -0.050 RESID 126 (G): H 8.511 8.511 8.856 -0.345 RESID 127 (G): N 109.485 109.485 108.276 1.209 RESID 127 (G): CA 45.029 45.029 45.029 -0.000 RESID 127 (G): H 8.374 8.374 7.852 0.522 RESID 128 (Y): N 117.683 117.683 119.742 -2.059 RESID 128 (Y): HA 4.501 4.501 4.463 0.038 RESID 128 (Y): CA 58.050 58.050 57.841 0.209 RESID 128 (Y): CB 40.362 40.362 39.307 1.055 RESID 128 (Y): H 7.746 7.746 7.792 -0.046 RESID 129 (M): N 120.902 120.902 116.827 4.075 RESID 129 (M): HA 4.534 4.534 4.655 -0.121 RESID 129 (M): CA 53.516 53.516 53.535 -0.019 RESID 129 (M): CB 34.851 34.851 36.519 -1.668 RESID 129 (M): H 9.005 9.005 8.722 0.283 RESID 130 (L): N 121.514 121.514 113.628 7.886 RESID 130 (L): HA 4.464 4.464 5.120 -0.656 RESID 130 (L): CA 53.359 53.359 52.656 0.703 RESID 130 (L): CB 43.482 43.482 44.081 -0.599 RESID 130 (L): H 8.034 8.034 8.129 -0.095 RESID 131 (G): N 114.895 114.895 107.271 7.624 RESID 131 (G): CA 44.698 44.698 44.570 0.128 RESID 131 (G): H 9.375 9.375 8.747 0.628 RESID 132 (S): N 113.692 113.692 117.068 -3.376 RESID 132 (S): HA 4.429 4.429 4.403 0.026 RESID 132 (S): CA 58.191 58.191 58.882 -0.690 RESID 132 (S): CB 63.938 63.938 63.238 0.700 RESID 132 (S): H 8.345 8.345 8.320 0.025 RESID 133 (A): N 125.505 125.505 123.662 1.843 RESID 133 (A): HA 4.437 4.437 4.457 -0.020 RESID 133 (A): CA 52.936 52.936 51.892 1.044 RESID 133 (A): CB 18.412 18.412 21.463 -3.051 RESID 133 (A): H 8.735 8.735 8.237 0.498 RESID 134 (M): N 120.707 120.707 121.551 -0.844 RESID 134 (M): HA 4.756 4.756 4.928 -0.172 RESID 134 (M): CA 54.242 54.242 54.636 -0.394 RESID 134 (M): CB 36.727 36.727 34.385 2.342 RESID 134 (M): H 8.686 8.686 8.751 -0.065 RESID 135 (S): N 116.235 116.235 116.425 -0.190 RESID 135 (S): HA 4.375 4.375 4.486 -0.111 RESID 135 (S): CA 58.410 58.410 58.398 0.012 RESID 135 (S): CB 63.016 63.016 64.022 -1.006 RESID 135 (S): H 8.397 8.397 8.368 0.029 RESID 136 (R): N 126.632 126.632 121.280 5.352 RESID 136 (R): HA 4.406 4.406 4.771 -0.365 RESID 136 (R): CA 54.783 54.783 52.908 1.875 RESID 136 (R): CB 29.040 29.040 29.673 -0.633 RESID 136 (R): H 8.668 8.668 8.722 -0.054 RESID 137 (P): HA 4.422 4.422 4.685 -0.263 RESID 137 (P): CA 62.327 62.327 62.504 -0.177 RESID 137 (P): CB 32.269 32.269 32.959 -0.690 RESID 138 (I): N 122.521 122.521 120.209 2.312 RESID 138 (I): HA 4.148 4.148 4.188 -0.040 RESID 138 (I): CA 60.916 60.916 60.520 0.396 RESID 138 (I): CB 36.234 36.234 39.433 -3.199 RESID 138 (I): H 8.603 8.603 8.108 0.495 RESID 139 (I): N 126.683 126.683 125.420 1.263 RESID 139 (I): HA 3.927 3.927 3.804 0.123 RESID 139 (I): CA 58.700 58.700 58.577 0.123 RESID 139 (I): CB 39.345 39.345 41.077 -1.732 RESID 139 (I): H 6.514 6.514 8.037 -1.523 RESID 140 (H): N 121.997 121.997 122.029 -0.032 RESID 140 (H): HA 4.918 4.918 4.755 0.163 RESID 140 (H): CA 54.065 54.065 54.523 -0.458 RESID 140 (H): CB 29.466 29.466 27.593 1.873 RESID 140 (H): H 8.203 8.203 7.452 0.751 RESID 141 (F): N 124.334 124.334 124.806 -0.472 RESID 141 (F): HA 4.348 4.348 4.450 -0.102 RESID 141 (F): CA 59.251 59.251 59.316 -0.065 RESID 141 (F): CB 41.448 41.448 40.140 1.308 RESID 141 (F): H 10.160 10.160 9.286 0.874 RESID 142 (G): N 108.368 108.368 104.387 3.981 RESID 142 (G): CA 45.516 45.516 46.031 -0.515 RESID 142 (G): H 8.984 8.984 7.860 1.124 RESID 143 (S): N 111.819 111.819 114.380 -2.561 RESID 143 (S): HA 4.810 4.810 4.548 0.262 RESID 143 (S): CA 56.498 56.498 57.339 -0.841 RESID 143 (S): CB 65.964 65.964 64.758 1.206 RESID 143 (S): H 7.334 7.334 7.471 -0.137 RESID 144 (D): N 124.249 124.249 122.910 1.339 RESID 144 (D): HA 4.500 4.500 4.407 0.093 RESID 144 (D): CA 57.493 57.493 57.325 0.168 RESID 144 (D): CB 40.664 40.664 40.942 -0.278 RESID 144 (D): H 9.014 9.014 8.600 0.414 RESID 145 (Y): N 118.991 118.991 114.728 4.263 RESID 145 (Y): HA 4.196 4.196 4.463 -0.267 RESID 145 (Y): CA 61.351 61.351 59.615 1.736 RESID 145 (Y): CB 38.075 38.075 37.420 0.655 RESID 145 (Y): H 8.551 8.551 7.687 0.864 RESID 146 (E): N 119.217 119.217 120.320 -1.103 RESID 146 (E): HA 3.563 3.563 4.471 -0.908 RESID 146 (E): CA 59.921 59.921 59.274 0.647 RESID 146 (E): CB 30.297 30.297 29.699 0.598 RESID 146 (E): H 7.741 7.741 7.631 0.110 RESID 147 (D): N 119.565 119.565 120.185 -0.620 RESID 147 (D): HA 4.498 4.498 4.817 -0.319 RESID 147 (D): CA 58.185 58.185 57.161 1.024 RESID 147 (D): CB 40.598 40.598 40.751 -0.153 RESID 147 (D): H 8.139 8.139 8.555 -0.416 RESID 148 (R): N 120.296 120.296 119.110 1.186 RESID 148 (R): HA 4.004 4.004 4.213 -0.209 RESID 148 (R): CA 59.393 59.393 58.859 0.534 RESID 148 (R): CB 29.910 29.910 29.930 -0.020 RESID 148 (R): H 8.181 8.181 8.283 -0.102 RESID 149 (Y): N 121.152 121.152 123.240 -2.088 RESID 149 (Y): HA 3.819 3.819 4.483 -0.664 RESID 149 (Y): CA 62.195 62.195 59.323 2.872 RESID 149 (Y): CB 37.808 37.808 38.074 -0.266 RESID 149 (Y): H 8.333 8.333 7.699 0.634 RESID 150 (Y): N 120.365 120.365 120.700 -0.335 RESID 150 (Y): HA 4.122 4.122 3.427 0.695 RESID 150 (Y): CA 62.969 62.969 60.526 2.443 RESID 150 (Y): CB 38.207 38.207 37.732 0.475 RESID 150 (Y): H 8.942 8.942 8.154 0.788 RESID 151 (R): N 117.982 117.982 116.610 1.372 RESID 151 (R): HA 3.938 3.938 3.437 0.501 RESID 151 (R): CA 59.940 59.940 58.339 1.601 RESID 151 (R): CB 29.731 29.731 29.695 0.036 RESID 151 (R): H 7.938 7.938 7.432 0.506 RESID 152 (E): N 116.389 116.389 118.742 -2.353 RESID 152 (E): HA 4.059 4.059 4.017 0.042 RESID 152 (E): CA 57.990 57.990 59.125 -1.135 RESID 152 (E): CB 29.915 29.915 29.510 0.405 RESID 152 (E): H 8.068 8.068 7.925 0.143 RESID 153 (N): N 114.690 114.690 115.736 -1.046 RESID 153 (N): HA 4.406 4.406 4.257 0.149 RESID 153 (N): CA 54.814 54.814 53.561 1.253 RESID 153 (N): CB 41.178 41.178 38.001 3.177 RESID 153 (N): H 7.525 7.525 7.345 0.180 RESID 154 (M): N 119.058 119.058 122.084 -3.026 RESID 154 (M): HA 3.417 3.417 3.665 -0.248 RESID 154 (M): CA 59.193 59.193 59.027 0.166 RESID 154 (M): CB 30.258 30.258 31.992 -1.734 RESID 154 (M): H 7.993 7.993 7.251 0.742 RESID 155 (H): N 116.083 116.083 114.056 2.027 RESID 155 (H): HA 4.208 4.208 4.365 -0.157 RESID 155 (H): CA 57.382 57.382 57.603 -0.221 RESID 155 (H): CB 28.955 28.955 29.096 -0.141 RESID 155 (H): H 7.988 7.988 8.000 -0.012 RESID 156 (R): N 118.993 118.993 117.728 1.265 RESID 156 (R): HA 4.133 4.133 4.253 -0.120 RESID 156 (R): CA 56.135 56.135 56.667 -0.532 RESID 156 (R): CB 30.521 30.521 31.026 -0.505 RESID 156 (R): H 7.488 7.488 7.215 0.273 RESID 157 (Y): N 121.321 121.321 118.668 2.653 RESID 157 (Y): HA 4.991 4.991 4.696 0.295 RESID 157 (Y): CA 52.644 52.644 53.749 -1.105 RESID 157 (Y): CB 34.873 34.873 38.202 -3.329 RESID 157 (Y): H 7.433 7.433 7.152 0.281 RESID 158 (P): HA 4.338 4.338 4.394 -0.056 RESID 158 (P): CA 63.651 63.651 62.311 1.340 RESID 158 (P): CB 32.005 32.005 33.177 -1.172 RESID 159 (N): N 116.696 116.696 117.481 -0.785 RESID 159 (N): HA 4.690 4.690 4.624 0.066 RESID 159 (N): CA 51.997 51.997 53.409 -1.412 RESID 159 (N): CB 38.375 38.375 38.934 -0.559 RESID 159 (N): H 8.673 8.673 8.495 0.178 RESID 160 (Q): N 114.313 114.313 117.361 -3.048 RESID 160 (Q): HA 4.523 4.523 4.639 -0.116 RESID 160 (Q): CA 54.286 54.286 54.290 -0.004 RESID 160 (Q): CB 32.975 32.975 32.548 0.426 RESID 160 (Q): H 7.319 7.319 7.505 -0.186 RESID 161 (V): N 112.569 112.569 116.510 -3.941 RESID 161 (V): HA 4.927 4.927 4.527 0.400 RESID 161 (V): CA 58.651 58.651 60.187 -1.536 RESID 161 (V): CB 33.812 33.812 33.880 -0.068 RESID 161 (V): H 8.477 8.477 8.334 0.143 RESID 162 (Y): N 121.525 121.525 124.558 -3.033 RESID 162 (Y): HA 5.507 5.507 5.386 0.121 RESID 162 (Y): CA 57.133 57.133 56.074 1.059 RESID 162 (Y): CB 41.970 41.970 41.192 0.778 RESID 162 (Y): H 8.490 8.490 8.587 -0.097 RESID 163 (Y): N 111.081 111.081 120.801 -9.720 RESID 163 (Y): HA 4.758 4.758 5.252 -0.494 RESID 163 (Y): CA 55.367 55.367 56.403 -1.036 RESID 163 (Y): CB 40.401 40.401 40.482 -0.081 RESID 163 (Y): H 8.593 8.593 8.787 -0.194 RESID 165 (P): HA 4.490 4.490 4.373 0.117 RESID 165 (P): CA 62.967 62.967 63.436 -0.469 RESID 165 (P): CB 32.372 32.372 32.668 -0.296 RESID 166 (M): N 121.408 121.408 117.691 3.717 RESID 166 (M): HA 4.438 4.438 4.140 0.298 RESID 166 (M): CA 57.081 57.081 54.558 2.523 RESID 166 (M): CB 32.165 32.165 31.560 0.605 RESID 166 (M): H 9.013 9.013 8.393 0.620 RESID 167 (D): N 119.933 119.933 120.756 -0.823 RESID 167 (D): HA 4.754 4.754 4.756 -0.002 RESID 167 (D): CA 52.485 52.485 53.672 -1.187 RESID 167 (D): CB 38.802 38.802 41.695 -2.893 RESID 167 (D): H 8.176 8.176 8.043 0.133 RESID 168 (E): N 116.934 116.934 119.589 -2.655 RESID 168 (E): HA 4.308 4.308 4.217 0.091 RESID 168 (E): CA 58.638 58.638 56.977 1.661 RESID 168 (E): CB 29.185 29.185 28.110 1.075 RESID 168 (E): H 8.332 8.332 8.762 -0.430 RESID 170 (S): N 116.603 116.603 116.575 0.028 RESID 170 (S): HA 4.374 4.374 3.758 0.616 RESID 170 (S): CA 58.475 58.475 58.495 -0.020 RESID 170 (S): CB 63.677 63.677 62.857 0.820 RESID 170 (S): H 8.560 8.560 7.408 1.152 RESID 172 (Q): N 120.404 120.404 124.943 -4.539 RESID 172 (Q): HA 4.750 4.750 4.547 0.203 RESID 172 (Q): CA 59.899 59.899 55.975 3.924 RESID 172 (Q): CB 29.023 29.023 30.109 -1.086 RESID 172 (Q): H 8.635 8.635 8.707 -0.072 RESID 173 (N): N 116.470 116.470 121.285 -4.815 RESID 173 (N): HA 4.237 4.237 4.097 0.140 RESID 173 (N): CA 56.470 56.470 56.172 0.298 RESID 173 (N): CB 37.812 37.812 38.479 -0.667 RESID 173 (N): H 8.352 8.352 9.095 -0.743 RESID 174 (N): N 118.500 118.500 118.443 0.057 RESID 174 (N): HA 4.534 4.534 4.351 0.183 RESID 174 (N): CA 55.905 55.905 55.118 0.787 RESID 174 (N): CB 37.760 37.760 38.063 -0.303 RESID 174 (N): H 8.602 8.602 8.158 0.444 RESID 175 (F): CB 39.641 39.641 38.655 0.986 RESID 176 (V): N 120.134 120.134 120.221 -0.087 RESID 176 (V): HA 3.564 3.564 2.683 0.881 RESID 176 (V): CA 67.737 67.737 65.405 2.332 RESID 176 (V): CB 31.951 31.951 30.074 1.877 RESID 176 (V): H 9.002 9.002 7.393 1.609 RESID 177 (H): N 117.217 117.217 118.307 -1.090 RESID 177 (H): HA 4.304 4.304 4.147 0.157 RESID 177 (H): CA 59.781 59.781 59.511 0.270 RESID 177 (H): CB 28.264 28.264 29.717 -1.453 RESID 177 (H): H 8.330 8.330 7.949 0.381 RESID 178 (D): N 118.497 118.497 119.489 -0.992 RESID 178 (D): HA 4.500 4.500 4.599 -0.099 RESID 178 (D): CA 57.423 57.423 56.434 0.989 RESID 178 (D): CB 41.792 41.792 41.167 0.625 RESID 178 (D): H 7.696 7.696 7.829 -0.133 RESID 179 (C): N 119.012 119.012 120.548 -1.536 RESID 179 (C): HA 4.753 4.753 4.285 0.468 RESID 179 (C): CA 58.466 58.466 62.102 -3.636 RESID 179 (C): CB 40.758 40.758 25.921 14.837 RESID 179 (C): H 8.037 8.037 7.628 0.409 RESID 180 (V): N 125.063 125.063 120.406 4.657 RESID 180 (V): HA 3.667 3.667 3.556 0.111 RESID 180 (V): CA 66.293 66.293 66.477 -0.184 RESID 180 (V): CB 32.028 32.028 31.704 0.324 RESID 180 (V): H 9.212 9.212 8.579 0.633 RESID 181 (N): N 116.153 116.153 119.054 -2.901 RESID 181 (N): HA 4.311 4.311 4.419 -0.108 RESID 181 (N): CA 56.622 56.622 56.334 0.289 RESID 181 (N): CB 38.749 38.749 38.148 0.601 RESID 181 (N): H 7.626 7.626 7.530 0.096 RESID 182 (I): N 118.637 118.637 120.088 -1.451 RESID 182 (I): HA 3.787 3.787 3.753 0.034 RESID 182 (I): CA 62.078 62.078 64.254 -2.176 RESID 182 (I): CB 36.535 36.535 36.536 -0.001 RESID 182 (I): H 8.610 8.610 8.690 -0.080 RESID 183 (T): N 118.229 118.229 117.660 0.569 RESID 183 (T): HA 4.097 4.097 4.064 0.033 RESID 183 (T): CA 68.834 68.834 67.464 1.370 RESID 183 (T): CB 68.258 68.258 68.602 -0.344 RESID 183 (T): H 8.140 8.140 8.218 -0.078 RESID 184 (I): N 120.906 120.906 121.582 -0.676 RESID 184 (I): HA 3.666 3.666 3.886 -0.220 RESID 184 (I): CA 66.259 66.259 63.304 2.955 RESID 184 (I): CB 36.824 36.824 37.889 -1.065 RESID 184 (I): H 8.450 8.450 7.796 0.654 RESID 185 (K): N 123.208 123.208 121.287 1.921 RESID 185 (K): HA 4.067 4.067 3.843 0.224 RESID 185 (K): CA 59.987 59.987 60.230 -0.243 RESID 185 (K): CB 32.119 32.119 32.184 -0.065 RESID 185 (K): H 8.067 8.067 8.383 -0.316 RESID 186 (Q): N 116.879 116.879 118.012 -1.133 RESID 186 (Q): HA 4.059 4.059 4.001 0.058 RESID 186 (Q): CA 58.010 58.010 58.745 -0.735 RESID 186 (Q): CB 27.982 27.982 28.192 -0.210 RESID 186 (Q): H 8.493 8.493 8.288 0.205 RESID 187 (H): N 119.676 119.676 121.814 -2.138 RESID 187 (H): HA 4.579 4.579 4.356 0.223 RESID 187 (H): CA 59.465 59.465 59.617 -0.152 RESID 187 (H): CB 31.628 31.628 29.697 1.931 RESID 187 (H): H 8.435 8.435 7.706 0.729 RESID 188 (T): N 114.500 114.500 115.257 -0.757 RESID 188 (T): HA 4.090 4.090 3.753 0.337 RESID 188 (T): CA 66.210 66.210 66.019 0.191 RESID 188 (T): CB 68.800 68.800 68.433 0.367 RESID 188 (T): H 8.440 8.440 8.341 0.099 RESID 189 (V): N 122.934 122.934 120.809 2.125 RESID 189 (V): HA 3.838 3.838 3.794 0.044 RESID 189 (V): CA 65.832 65.832 65.585 0.247 RESID 189 (V): CB 31.897 31.897 31.669 0.228 RESID 189 (V): H 8.057 8.057 7.969 0.088 RESID 190 (T): N 115.101 115.101 113.482 1.619 RESID 190 (T): HA 4.140 4.140 4.097 0.043 RESID 190 (T): CA 64.907 64.907 66.319 -1.411 RESID 190 (T): CB 69.041 69.041 68.243 0.798 RESID 190 (T): H 8.131 8.131 7.630 0.501 RESID 191 (T): N 114.546 114.546 119.059 -4.513 RESID 191 (T): HA 4.092 4.092 3.907 0.185 RESID 191 (T): CA 64.801 64.801 67.539 -2.738 RESID 191 (T): CB 69.145 69.145 68.138 1.007 RESID 191 (T): H 8.011 8.011 8.308 -0.297 RESID 192 (T): N 117.876 117.876 113.865 4.011 RESID 192 (T): HA 4.373 4.373 4.645 -0.272 RESID 192 (T): CA 64.935 64.935 65.575 -0.640 RESID 192 (T): CB 69.043 69.043 68.317 0.726 RESID 192 (T): H 8.224 8.224 7.766 0.458 RESID 193 (T): N 116.232 116.232 118.127 -1.895 RESID 193 (T): HA 4.204 4.204 4.131 0.073 RESID 193 (T): CA 64.311 64.311 65.400 -1.089 RESID 193 (T): CB 68.981 68.981 68.608 0.373 RESID 193 (T): H 7.805 7.805 7.553 0.252 RESID 194 (K): N 119.843 119.843 118.580 1.263 RESID 194 (K): HA 4.384 4.384 4.377 0.007 RESID 194 (K): CA 56.220 56.220 55.520 0.700 RESID 194 (K): CB 32.527 32.527 32.504 0.023 RESID 194 (K): H 7.504 7.504 7.820 -0.316 RESID 195 (G): N 107.946 107.946 107.828 0.118 RESID 195 (G): CA 45.431 45.431 45.093 0.338 RESID 195 (G): H 7.924 7.924 7.530 0.394 RESID 196 (E): N 120.063 120.063 119.928 0.135 RESID 196 (E): HA 4.255 4.255 4.717 -0.462 RESID 196 (E): CA 55.597 55.597 54.564 1.033 RESID 196 (E): CB 31.073 31.073 32.955 -1.882 RESID 196 (E): H 7.465 7.465 8.292 -0.827 RESID 197 (N): N 119.350 119.350 119.008 0.342 RESID 197 (N): HA 4.657 4.657 5.076 -0.419 RESID 197 (N): CA 52.673 52.673 53.336 -0.662 RESID 197 (N): CB 40.827 40.827 39.928 0.899 RESID 197 (N): H 8.458 8.458 8.587 -0.129 RESID 198 (F): N 121.688 121.688 121.030 0.658 RESID 198 (F): HA 5.317 5.317 4.796 0.521 RESID 198 (F): CA 56.571 56.571 56.334 0.237 RESID 198 (F): CB 40.093 40.093 42.540 -2.447 RESID 198 (F): H 8.709 8.709 8.549 0.160 RESID 199 (T): N 115.904 115.904 115.852 0.052 RESID 199 (T): HA 4.624 4.624 4.571 0.053 RESID 199 (T): CA 60.343 60.343 61.302 -0.959 RESID 199 (T): CB 72.033 72.033 70.416 1.617 RESID 199 (T): H 9.547 9.547 8.678 0.869 RESID 200 (E): N 119.988 119.988 120.597 -0.609 RESID 200 (E): HA 4.067 4.067 4.038 0.029 RESID 200 (E): CA 60.027 60.027 59.832 0.195 RESID 200 (E): CB 28.976 28.976 28.691 0.285 RESID 200 (E): H 9.132 9.132 9.019 0.113 RESID 201 (T): N 116.221 116.221 116.101 0.120 RESID 201 (T): HA 3.796 3.796 4.115 -0.319 RESID 201 (T): CA 66.781 66.781 66.341 0.439 RESID 201 (T): CB 68.581 68.581 68.143 0.438 RESID 201 (T): H 7.934 7.934 8.190 -0.256 RESID 202 (D): N 120.001 120.001 122.855 -2.854 RESID 202 (D): HA 4.598 4.598 4.597 0.001 RESID 202 (D): CA 57.984 57.984 58.178 -0.194 RESID 202 (D): CB 41.756 41.756 41.056 0.700 RESID 202 (D): H 7.503 7.503 8.214 -0.711 RESID 203 (V): N 119.529 119.529 119.344 0.185 RESID 203 (V): HA 3.279 3.279 3.606 -0.327 RESID 203 (V): CA 67.817 67.817 65.892 1.925 RESID 203 (V): CB 31.528 31.528 31.209 0.319 RESID 203 (V): H 8.209 8.209 7.753 0.456 RESID 204 (K): N 119.051 119.051 120.719 -1.668 RESID 204 (K): HA 4.082 4.082 4.302 -0.220 RESID 204 (K): CA 59.268 59.268 59.458 -0.190 RESID 204 (K): CB 31.979 31.979 32.724 -0.745 RESID 204 (K): H 7.714 7.714 8.226 -0.512 RESID 205 (M): N 118.581 118.581 116.489 2.092 RESID 205 (M): HA 4.167 4.167 4.425 -0.258 RESID 205 (M): CA 59.984 59.984 58.896 1.088 RESID 205 (M): CB 32.933 32.933 32.940 -0.007 RESID 205 (M): H 8.182 8.182 8.270 -0.088 RESID 206 (M): N 118.259 118.259 117.666 0.593 RESID 206 (M): HA 3.561 3.561 4.070 -0.509 RESID 206 (M): CA 59.967 59.967 58.327 1.640 RESID 206 (M): CB 33.824 33.824 31.713 2.111 RESID 206 (M): H 8.691 8.691 7.695 0.996 RESID 207 (E): N 118.878 118.878 120.166 -1.288 RESID 207 (E): HA 3.658 3.658 3.881 -0.223 RESID 207 (E): CA 60.702 60.702 59.538 1.164 RESID 207 (E): CB 29.000 29.000 29.263 -0.263 RESID 207 (E): H 8.544 8.544 8.057 0.487 RESID 208 (R): N 116.694 116.694 117.809 -1.115 RESID 208 (R): HA 4.228 4.228 4.000 0.228 RESID 208 (R): CA 58.554 58.554 59.230 -0.676 RESID 208 (R): CB 30.136 30.136 29.885 0.251 RESID 208 (R): H 7.289 7.289 7.701 -0.412 RESID 209 (V): N 119.035 119.035 116.098 2.937 RESID 209 (V): HA 3.837 3.837 4.038 -0.201 RESID 209 (V): CA 65.766 65.766 65.417 0.349 RESID 209 (V): CB 32.213 32.213 31.473 0.740 RESID 209 (V): H 8.279 8.279 7.339 0.940 RESID 210 (V): N 121.668 121.668 116.880 4.788 RESID 210 (V): HA 3.597 3.597 3.845 -0.248 RESID 210 (V): CA 66.639 66.639 65.425 1.214 RESID 210 (V): CB 31.097 31.097 30.416 0.680 RESID 210 (V): H 9.183 9.183 7.673 1.510 RESID 211 (E): N 120.770 120.770 120.908 -0.138 RESID 211 (E): HA 3.603 3.603 3.866 -0.263 RESID 211 (E): CA 61.132 61.132 60.112 1.020 RESID 211 (E): CB 29.153 29.153 29.062 0.091 RESID 211 (E): H 8.041 8.041 7.654 0.387 RESID 212 (Q): N 114.580 114.580 117.511 -2.931 RESID 212 (Q): HA 3.662 3.662 4.124 -0.462 RESID 212 (Q): CA 58.509 58.509 57.614 0.895 RESID 212 (Q): CB 27.824 27.824 28.291 -0.468 RESID 212 (Q): H 7.096 7.096 7.602 -0.506 RESID 213 (M): N 119.748 119.748 120.868 -1.120 RESID 213 (M): HA 4.167 4.167 4.215 -0.048 RESID 213 (M): CA 59.928 59.928 59.053 0.875 RESID 213 (M): CB 34.529 34.529 32.682 1.847 RESID 213 (M): H 8.145 8.145 8.037 0.108 RESID 214 (C): N 119.538 119.538 119.216 0.322 RESID 214 (C): HA 4.427 4.427 4.190 0.237 RESID 214 (C): CA 59.838 59.838 62.195 -2.357 RESID 214 (C): CB 41.798 41.798 25.633 16.165 RESID 214 (C): H 9.275 9.275 8.182 1.093 RESID 215 (I): N 123.982 123.982 121.036 2.946 RESID 215 (I): HA 3.579 3.579 3.825 -0.246 RESID 215 (I): CA 66.649 66.649 65.496 1.153 RESID 215 (I): CB 38.152 38.152 37.929 0.223 RESID 215 (I): H 8.434 8.434 7.809 0.625 RESID 216 (T): N 118.728 118.728 116.616 2.112 RESID 216 (T): HA 3.835 3.835 3.970 -0.135 RESID 216 (T): CA 67.425 67.425 67.195 0.230 RESID 216 (T): CB 68.035 68.035 68.317 -0.282 RESID 216 (T): H 8.097 8.097 8.146 -0.049 RESID 217 (Q): N 122.368 122.368 120.451 1.917 RESID 217 (Q): HA 3.662 3.662 4.141 -0.479 RESID 217 (Q): CA 58.462 58.462 58.364 0.098 RESID 217 (Q): CB 28.075 28.075 28.355 -0.280 RESID 217 (Q): H 8.637 8.637 7.629 1.008 RESID 218 (Y): N 121.512 121.512 122.762 -1.250 RESID 218 (Y): HA 2.929 2.929 4.015 -1.086 RESID 218 (Y): CA 61.904 61.904 61.758 0.145 RESID 218 (Y): CB 37.075 37.075 38.422 -1.347 RESID 218 (Y): H 8.705 8.705 9.070 -0.365 RESID 219 (K): N 120.801 120.801 117.986 2.815 RESID 219 (K): HA 3.667 3.667 3.891 -0.224 RESID 219 (K): CA 60.001 60.001 57.383 2.618 RESID 219 (K): CB 31.732 31.732 31.699 0.033 RESID 219 (K): H 8.232 8.232 8.525 -0.293 RESID 220 (R): HA 3.978 3.978 3.993 -0.015 RESID 220 (R): CA 59.013 59.013 58.775 0.238 RESID 220 (R): CB 30.028 30.028 29.987 0.041 RESID 221 (E): N 119.690 119.690 118.087 1.603 RESID 221 (E): HA 4.035 4.035 4.127 -0.092 RESID 221 (E): CA 58.006 58.006 59.065 -1.059 RESID 221 (E): CB 29.270 29.270 29.300 -0.030 RESID 221 (E): H 8.521 8.521 8.466 0.055 RESID 222 (S): N 115.963 115.963 115.330 0.633 RESID 222 (S): HA 3.884 3.884 3.913 -0.029 RESID 222 (S): CA 61.500 61.500 61.416 0.084 RESID 222 (S): CB 62.207 62.207 61.814 0.393 RESID 222 (S): H 8.543 8.543 8.074 0.469 RESID 223 (Q): N 120.695 120.695 121.237 -0.542 RESID 223 (Q): HA 4.152 4.152 3.726 0.426 RESID 223 (Q): CA 58.646 58.646 58.373 0.273 RESID 223 (Q): CB 28.299 28.299 28.358 -0.059 RESID 223 (Q): H 7.486 7.486 7.374 0.112 RESID 224 (A): N 120.905 120.905 120.881 0.024 RESID 224 (A): HA 4.169 4.169 4.118 0.051 RESID 224 (A): CA 54.404 54.404 54.334 0.070 RESID 224 (A): CB 18.233 18.233 18.327 -0.094 RESID 224 (A): H 7.497 7.497 7.358 0.139 RESID 225 (Y): N 119.969 119.969 121.192 -1.223 RESID 225 (Y): HA 4.080 4.080 4.141 -0.061 RESID 225 (Y): CA 61.060 61.060 60.668 0.392 RESID 225 (Y): CB 39.008 39.008 38.258 0.750 RESID 225 (Y): H 8.215 8.215 7.747 0.468 RESID 226 (Y): N 117.988 117.988 117.164 0.824 RESID 226 (Y): HA 4.319 4.319 3.852 0.467 RESID 226 (Y): CA 59.543 59.543 58.580 0.963 RESID 226 (Y): CB 37.769 37.769 36.659 1.110 RESID 226 (Y): H 8.022 8.022 8.281 -0.259 RESID 227 (Q): N 118.911 118.911 118.495 0.416 RESID 227 (Q): HA 4.189 4.189 4.200 -0.011 RESID 227 (Q): CA 57.002 57.002 56.826 0.176 RESID 227 (Q): CB 28.740 28.740 27.623 1.117 RESID 227 (Q): H 7.838 7.838 7.644 0.194 RESID 228 (R): N 119.910 119.910 119.033 0.877 RESID 228 (R): HA 4.207 4.207 4.212 -0.005 RESID 228 (R): CA 57.338 57.338 57.109 0.229 RESID 228 (R): CB 30.390 30.390 29.901 0.489 RESID 228 (R): H 7.862 7.862 8.170 -0.308 RESID 229 (G): N 108.627 108.627 105.846 2.781 RESID 229 (G): CA 45.477 45.477 44.907 0.570 RESID 229 (G): H 8.092 8.092 7.745 0.347 RESID 230 (S): N 115.141 115.141 116.545 -1.404 RESID 230 (S): HA 4.330 4.330 4.710 -0.380 RESID 230 (S): CA 58.650 58.650 58.205 0.445 RESID 230 (S): CB 63.641 63.641 64.531 -0.890 RESID 230 (S): H 8.050 8.050 7.465 0.585 N HA C CA CB H RESID 92 (G): 3.001 ----- ----- 0.378 ----- -0.449 RESID 93 (G): 1.380 ----- ----- -0.170 ----- -0.603 RESID 94 (G): 1.282 ----- ----- -0.112 ----- -0.576 RESID 95 (T): 1.583 -0.151 ----- 0.388 -0.819 0.130 RESID 96 (H): 0.183 -0.023 ----- -1.524 -0.859 -0.172 RESID 97 (S): -4.072 0.213 ----- 0.207 -0.336 -0.234 RESID 98 (Q): 2.104 -0.204 ----- 0.438 -1.933 0.731 RESID 99 (W): -3.497 -0.234 ----- 0.054 -2.248 -0.317 RESID 100 (N): -1.817 0.081 ----- 0.911 -1.686 0.545 RESID 101 (K): 4.429 0.086 ----- 0.188 -1.691 -0.239 RESID 102 (P): ----- -0.034 ----- -0.546 -0.472 ----- RESID 103 (S): 2.948 -0.357 ----- 0.605 -1.038 0.536 RESID 104 (K): 3.195 -0.217 ----- -0.029 -1.468 -0.045 RESID 105 (P): ----- -0.138 ----- -0.137 -0.406 ----- RESID 106 (K): 1.410 -0.302 ----- 0.761 -2.713 0.321 RESID 107 (T): 0.414 -0.226 ----- -0.701 0.704 -0.281 RESID 108 (N): -1.110 -0.144 ----- 0.146 -0.515 -0.222 RESID 109 (M): 0.377 -0.068 ----- 0.006 0.280 0.570 RESID 110 (K): -1.681 -0.358 ----- 0.352 -1.902 -0.401 RESID 111 (H): -3.985 -0.289 ----- 0.225 -2.232 -0.257 RESID 112 (M): -0.371 -0.405 ----- 0.225 -2.098 -0.368 RESID 113 (A): 0.891 -0.715 ----- 0.471 -2.064 -0.270 RESID 114 (G): 1.037 ----- ----- -0.205 ----- 0.088 RESID 115 (A): 1.003 -0.548 ----- 0.243 -1.340 0.279 RESID 116 (A): -0.497 -0.528 ----- 0.663 -1.116 0.089 RESID 117 (A): 1.784 -0.116 ----- 0.838 -0.613 -0.486 RESID 118 (A): -1.326 0.077 ----- 0.040 2.473 -0.436 RESID 119 (G): -1.054 ----- ----- 0.260 ----- 0.011 RESID 120 (A): -0.364 -0.109 ----- -0.333 -0.289 0.275 RESID 121 (V): 8.563 0.337 ----- -1.216 2.639 -0.551 RESID 122 (V): 3.630 0.144 ----- -2.297 1.439 0.987 RESID 123 (G): -2.520 ----- ----- 0.441 ----- -0.395 RESID 124 (G): 0.590 ----- ----- -0.262 ----- 0.497 RESID 125 (L): -0.928 0.067 ----- -0.854 0.562 0.204 RESID 126 (G): 3.236 ----- ----- -0.050 ----- -0.345 RESID 127 (G): 1.209 ----- ----- -0.000 ----- 0.522 RESID 128 (Y): -2.059 0.038 ----- 0.209 1.055 -0.046 RESID 129 (M): 4.075 -0.121 ----- -0.019 -1.668 0.283 RESID 130 (L): 7.886 -0.656 ----- 0.703 -0.599 -0.095 RESID 131 (G): 7.624 ----- ----- 0.128 ----- 0.628 RESID 132 (S): -3.376 0.026 ----- -0.690 0.700 0.025 RESID 133 (A): 1.843 -0.020 ----- 1.044 -3.051 0.498 RESID 134 (M): -0.844 -0.172 ----- -0.394 2.342 -0.065 RESID 135 (S): -0.190 -0.111 ----- 0.012 -1.006 0.029 RESID 136 (R): 5.352 -0.365 ----- 1.875 -0.633 -0.054 RESID 137 (P): ----- -0.263 ----- -0.177 -0.690 ----- RESID 138 (I): 2.312 -0.040 ----- 0.396 -3.199 0.495 RESID 139 (I): 1.263 0.123 ----- 0.123 -1.732 -1.523 RESID 140 (H): -0.032 0.163 ----- -0.458 1.873 0.751 RESID 141 (F): -0.472 -0.102 ----- -0.065 1.308 0.874 RESID 142 (G): 3.981 ----- ----- -0.515 ----- 1.124 RESID 143 (S): -2.561 0.262 ----- -0.841 1.206 -0.137 RESID 144 (D): 1.339 0.093 ----- 0.168 -0.278 0.414 RESID 145 (Y): 4.263 -0.267 ----- 1.736 0.655 0.864 RESID 146 (E): -1.103 -0.908 ----- 0.647 0.598 0.110 RESID 147 (D): -0.620 -0.319 ----- 1.024 -0.153 -0.416 RESID 148 (R): 1.186 -0.209 ----- 0.534 -0.020 -0.102 RESID 149 (Y): -2.088 -0.664 ----- 2.872 -0.266 0.634 RESID 150 (Y): -0.335 0.695 ----- 2.443 0.475 0.788 RESID 151 (R): 1.372 0.501 ----- 1.601 0.036 0.506 RESID 152 (E): -2.353 0.042 ----- -1.135 0.405 0.143 RESID 153 (N): -1.046 0.149 ----- 1.253 3.177 0.180 RESID 154 (M): -3.026 -0.248 ----- 0.166 -1.734 0.742 RESID 155 (H): 2.027 -0.157 ----- -0.221 -0.141 -0.012 RESID 156 (R): 1.265 -0.120 ----- -0.532 -0.505 0.273 RESID 157 (Y): 2.653 0.295 ----- -1.105 -3.329 0.281 RESID 158 (P): ----- -0.056 ----- 1.340 -1.172 ----- RESID 159 (N): -0.785 0.066 ----- -1.412 -0.559 0.178 RESID 160 (Q): -3.048 -0.116 ----- -0.004 0.426 -0.186 RESID 161 (V): -3.941 0.400 ----- -1.536 -0.068 0.143 RESID 162 (Y): -3.033 0.121 ----- 1.059 0.778 -0.097 RESID 163 (Y): -9.720 -0.494 ----- -1.036 -0.081 -0.194 RESID 165 (P): ----- 0.117 ----- -0.469 -0.296 ----- RESID 166 (M): 3.717 0.298 ----- 2.523 0.605 0.620 RESID 167 (D): -0.823 -0.002 ----- -1.187 -2.893 0.133 RESID 168 (E): -2.655 0.091 ----- 1.661 1.075 -0.430 RESID 170 (S): 0.028 0.616 ----- -0.020 0.820 1.152 RESID 172 (Q): -4.539 0.203 ----- 3.924 -1.086 -0.072 RESID 173 (N): -4.815 0.140 ----- 0.298 -0.667 -0.743 RESID 174 (N): 0.057 0.183 ----- 0.787 -0.303 0.444 RESID 175 (F): ----- ----- ----- ----- 0.986 ----- RESID 176 (V): -0.087 0.881 ----- 2.332 1.877 1.609 RESID 177 (H): -1.090 0.157 ----- 0.270 -1.453 0.381 RESID 178 (D): -0.992 -0.099 ----- 0.989 0.625 -0.133 RESID 179 (C): -1.536 0.468 ----- -3.636 14.837 0.409 RESID 180 (V): 4.657 0.111 ----- -0.184 0.324 0.633 RESID 181 (N): -2.901 -0.108 ----- 0.289 0.601 0.096 RESID 182 (I): -1.451 0.034 ----- -2.176 -0.001 -0.080 RESID 183 (T): 0.569 0.033 ----- 1.370 -0.344 -0.078 RESID 184 (I): -0.676 -0.220 ----- 2.955 -1.065 0.654 RESID 185 (K): 1.921 0.224 ----- -0.243 -0.065 -0.316 RESID 186 (Q): -1.133 0.058 ----- -0.735 -0.210 0.205 RESID 187 (H): -2.138 0.223 ----- -0.152 1.931 0.729 RESID 188 (T): -0.757 0.337 ----- 0.191 0.367 0.099 RESID 189 (V): 2.125 0.044 ----- 0.247 0.228 0.088 RESID 190 (T): 1.619 0.043 ----- -1.411 0.798 0.501 RESID 191 (T): -4.513 0.185 ----- -2.738 1.007 -0.297 RESID 192 (T): 4.011 -0.272 ----- -0.640 0.726 0.458 RESID 193 (T): -1.895 0.073 ----- -1.089 0.373 0.252 RESID 194 (K): 1.263 0.007 ----- 0.700 0.023 -0.316 RESID 195 (G): 0.118 ----- ----- 0.338 ----- 0.394 RESID 196 (E): 0.135 -0.462 ----- 1.033 -1.882 -0.827 RESID 197 (N): 0.342 -0.419 ----- -0.662 0.899 -0.129 RESID 198 (F): 0.658 0.521 ----- 0.237 -2.447 0.160 RESID 199 (T): 0.052 0.053 ----- -0.959 1.617 0.869 RESID 200 (E): -0.609 0.029 ----- 0.195 0.285 0.113 RESID 201 (T): 0.120 -0.319 ----- 0.439 0.438 -0.256 RESID 202 (D): -2.854 0.001 ----- -0.194 0.700 -0.711 RESID 203 (V): 0.185 -0.327 ----- 1.925 0.319 0.456 RESID 204 (K): -1.668 -0.220 ----- -0.190 -0.745 -0.512 RESID 205 (M): 2.092 -0.258 ----- 1.088 -0.007 -0.088 RESID 206 (M): 0.593 -0.509 ----- 1.640 2.111 0.996 RESID 207 (E): -1.288 -0.223 ----- 1.164 -0.263 0.487 RESID 208 (R): -1.115 0.228 ----- -0.676 0.251 -0.412 RESID 209 (V): 2.937 -0.201 ----- 0.349 0.740 0.940 RESID 210 (V): 4.788 -0.248 ----- 1.214 0.680 1.510 RESID 211 (E): -0.138 -0.263 ----- 1.020 0.091 0.387 RESID 212 (Q): -2.931 -0.462 ----- 0.895 -0.468 -0.506 RESID 213 (M): -1.120 -0.048 ----- 0.875 1.847 0.108 RESID 214 (C): 0.322 0.237 ----- -2.357 16.165 1.093 RESID 215 (I): 2.946 -0.246 ----- 1.153 0.223 0.625 RESID 216 (T): 2.112 -0.135 ----- 0.230 -0.282 -0.049 RESID 217 (Q): 1.917 -0.479 ----- 0.098 -0.280 1.008 RESID 218 (Y): -1.250 -1.086 ----- 0.145 -1.347 -0.365 RESID 219 (K): 2.815 -0.224 ----- 2.618 0.033 -0.293 RESID 220 (R): ----- -0.015 ----- 0.238 0.041 ----- RESID 221 (E): 1.603 -0.092 ----- -1.059 -0.030 0.055 RESID 222 (S): 0.633 -0.029 ----- 0.084 0.393 0.469 RESID 223 (Q): -0.542 0.426 ----- 0.273 -0.059 0.112 RESID 224 (A): 0.024 0.051 ----- 0.070 -0.094 0.139 RESID 225 (Y): -1.223 -0.061 ----- 0.392 0.750 0.468 RESID 226 (Y): 0.824 0.467 ----- 0.963 1.110 -0.259 RESID 227 (Q): 0.416 -0.011 ----- 0.176 1.117 0.194 RESID 228 (R): 0.877 -0.005 ----- 0.229 0.489 -0.308 RESID 229 (G): 2.781 ----- ----- 0.570 ----- 0.347 RESID 230 (S): -1.404 -0.380 ----- 0.445 -0.890 0.585 DATA CS_STAT_INFO N RMS: 2.624 ppm Count: 130 Average Difference: -0.226 +/- 2.625 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 149 Average Difference: 0.063 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.100 ppm Count: 136 Average Difference: -0.199 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 2.329 ppm Count: 124 Average Difference: -0.114 +/- 2.336 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 130 Average Difference: -0.146 +/- 0.497 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 91 (Q): N 119.729 119.729 119.787 -0.058 RESID 91 (Q): HA 4.407 4.407 4.446 -0.039 RESID 91 (Q): CA 55.969 55.969 55.478 0.491 RESID 91 (Q): CB 29.576 29.576 29.255 0.321 RESID 91 (Q): H 8.267 8.267 8.277 -0.010 RESID 92 (G): N 110.081 110.081 109.636 0.445 RESID 92 (G): CA 45.115 45.115 44.216 0.899 RESID 92 (G): H 8.515 8.515 8.571 -0.056 RESID 93 (G): N 108.748 108.748 106.216 2.532 RESID 93 (G): CA 45.228 45.228 45.961 -0.733 RESID 93 (G): H 8.331 8.331 10.487 -2.156 RESID 94 (G): N 108.857 108.857 107.491 1.366 RESID 94 (G): CA 45.172 45.172 46.628 -1.456 RESID 94 (G): H 8.362 8.362 9.096 -0.734 RESID 95 (T): N 113.538 113.538 112.286 1.252 RESID 95 (T): HA 4.282 4.282 4.180 0.102 RESID 95 (T): CA 61.906 61.906 62.955 -1.048 RESID 95 (T): CB 69.711 69.711 69.123 0.588 RESID 95 (T): H 8.129 8.129 8.088 0.041 RESID 96 (H): N 121.027 121.027 121.752 -0.725 RESID 96 (H): HA 4.713 4.713 4.682 0.031 RESID 96 (H): CA 55.169 55.169 56.090 -0.921 RESID 96 (H): CB 29.575 29.575 30.110 -0.535 RESID 96 (H): H 8.497 8.497 8.033 0.464 RESID 97 (S): N 117.031 117.031 120.345 -3.314 RESID 97 (S): HA 4.405 4.405 4.504 -0.099 RESID 97 (S): CA 58.379 58.379 57.444 0.935 RESID 97 (S): CB 63.535 63.535 64.195 -0.660 RESID 97 (S): H 8.275 8.275 8.335 -0.060 RESID 98 (Q): N 122.084 122.084 120.215 1.869 RESID 98 (Q): HA 4.279 4.279 4.246 0.033 RESID 98 (Q): CA 55.970 55.970 56.424 -0.454 RESID 98 (Q): CB 29.157 29.157 29.439 -0.282 RESID 98 (Q): H 8.462 8.462 7.108 1.354 RESID 99 (W): N 121.630 121.630 125.705 -4.075 RESID 99 (W): HA 4.676 4.676 4.831 -0.155 RESID 99 (W): CA 57.046 57.046 56.502 0.544 RESID 99 (W): CB 29.440 29.440 31.486 -2.046 RESID 99 (W): H 8.086 8.086 8.157 -0.071 RESID 100 (N): N 120.591 120.591 121.167 -0.576 RESID 100 (N): HA 4.602 4.602 4.222 0.380 RESID 100 (N): CA 52.675 52.675 51.635 1.040 RESID 100 (N): CB 38.781 38.781 39.994 -1.213 RESID 100 (N): H 8.095 8.095 7.854 0.241 RESID 101 (K): N 122.656 122.656 123.221 -0.565 RESID 101 (K): HA 4.435 4.435 4.330 0.105 RESID 101 (K): CA 54.139 54.139 53.866 0.273 RESID 101 (K): CB 32.474 32.474 31.457 1.017 RESID 101 (K): H 7.985 7.985 7.904 0.081 RESID 102 (P): HA 4.425 4.425 4.353 0.072 RESID 102 (P): CA 63.065 63.065 64.120 -1.055 RESID 102 (P): CB 32.056 32.056 32.072 -0.016 RESID 103 (S): N 116.881 116.881 112.716 4.165 RESID 103 (S): HA 4.430 4.430 4.924 -0.494 RESID 103 (S): CA 57.973 57.973 57.167 0.806 RESID 103 (S): CB 63.669 63.669 66.263 -2.594 RESID 103 (S): H 8.420 8.420 7.845 0.575 RESID 104 (K): N 124.163 124.163 120.482 3.681 RESID 104 (K): HA 4.620 4.620 4.758 -0.138 RESID 104 (K): CA 54.160 54.160 54.236 -0.076 RESID 104 (K): CB 32.606 32.606 34.154 -1.548 RESID 104 (K): H 8.321 8.321 8.677 -0.356 RESID 105 (P): HA 4.412 4.412 4.538 -0.126 RESID 105 (P): CA 63.012 63.012 62.770 0.242 RESID 105 (P): CB 32.152 32.152 32.506 -0.354 RESID 106 (K): N 122.072 122.072 120.076 1.996 RESID 106 (K): HA 4.338 4.338 4.658 -0.320 RESID 106 (K): CA 56.299 56.299 55.566 0.733 RESID 106 (K): CB 32.928 32.928 35.026 -2.098 RESID 106 (K): H 8.516 8.516 8.191 0.325 RESID 107 (T): N 115.252 115.252 115.326 -0.074 RESID 107 (T): HA 4.323 4.323 4.440 -0.117 RESID 107 (T): CA 61.523 61.523 61.586 -0.063 RESID 107 (T): CB 69.778 69.778 69.300 0.478 RESID 107 (T): H 8.133 8.133 8.314 -0.181 RESID 108 (N): N 121.344 121.344 125.453 -4.109 RESID 108 (N): HA 4.712 4.712 4.928 -0.216 RESID 108 (N): CA 53.019 53.019 52.996 0.023 RESID 108 (N): CB 38.728 38.728 39.132 -0.404 RESID 108 (N): H 8.537 8.537 8.661 -0.124 RESID 109 (M): N 121.309 121.309 118.898 2.411 RESID 109 (M): HA 4.437 4.437 4.741 -0.304 RESID 109 (M): CA 55.446 55.446 54.992 0.454 RESID 109 (M): CB 32.809 32.809 34.235 -1.426 RESID 109 (M): H 8.346 8.346 8.469 -0.123 RESID 110 (K): N 122.292 122.292 121.243 1.049 RESID 110 (K): HA 4.237 4.237 4.743 -0.506 RESID 110 (K): CA 56.394 56.394 55.698 0.696 RESID 110 (K): CB 32.923 32.923 35.366 -2.443 RESID 110 (K): H 8.300 8.300 9.007 -0.707 RESID 111 (H): N 120.193 120.193 122.154 -1.961 RESID 111 (H): HA 4.642 4.642 5.134 -0.492 RESID 111 (H): CA 55.391 55.391 54.780 0.611 RESID 111 (H): CB 29.501 29.501 32.387 -2.886 RESID 111 (H): H 8.406 8.406 8.636 -0.230 RESID 112 (M): N 122.529 122.529 119.659 2.870 RESID 112 (M): HA 4.464 4.464 5.374 -0.910 RESID 112 (M): CA 55.125 55.125 54.478 0.647 RESID 112 (M): CB 32.930 32.930 36.439 -3.509 RESID 112 (M): H 8.326 8.326 8.912 -0.586 RESID 113 (A): N 125.642 125.642 122.662 2.980 RESID 113 (A): HA 4.315 4.315 5.350 -1.035 RESID 113 (A): CA 52.521 52.521 51.694 0.827 RESID 113 (A): CB 19.181 19.181 21.206 -2.025 RESID 113 (A): H 8.370 8.370 9.361 -0.991 RESID 114 (G): N 108.473 108.473 107.385 1.088 RESID 114 (G): CA 45.175 45.175 45.593 -0.418 RESID 114 (G): H 8.373 8.373 10.001 -1.628 RESID 115 (A): N 123.872 123.872 122.635 1.237 RESID 115 (A): HA 4.316 4.316 5.404 -1.088 RESID 115 (A): CA 52.496 52.496 52.084 0.412 RESID 115 (A): CB 19.181 19.181 20.497 -1.317 RESID 115 (A): H 8.134 8.134 10.383 -2.249 RESID 116 (A): N 123.172 123.172 122.485 0.687 RESID 116 (A): HA 4.287 4.287 4.490 -0.203 RESID 116 (A): CA 52.464 52.464 51.596 0.868 RESID 116 (A): CB 19.180 19.180 20.374 -1.194 RESID 116 (A): H 8.268 8.268 8.193 0.075 RESID 117 (A): N 123.253 123.253 122.395 0.858 RESID 117 (A): HA 4.277 4.277 4.634 -0.357 RESID 117 (A): CA 52.383 52.383 51.558 0.825 RESID 117 (A): CB 19.156 19.156 19.843 -0.687 RESID 117 (A): H 8.169 8.169 8.302 -0.133 RESID 118 (A): N 123.225 123.225 124.258 -1.033 RESID 118 (A): HA 4.282 4.282 4.534 -0.252 RESID 118 (A): CA 52.469 52.469 51.384 1.085 RESID 118 (A): CB 19.129 19.129 18.545 0.584 RESID 118 (A): H 8.204 8.204 8.603 -0.399 RESID 119 (G): N 107.906 107.906 113.905 -5.999 RESID 119 (G): CA 45.089 45.089 45.591 -0.502 RESID 119 (G): H 8.271 8.271 8.841 -0.570 RESID 120 (A): N 123.540 123.540 124.498 -0.958 RESID 120 (A): HA 4.339 4.339 4.504 -0.165 RESID 120 (A): CA 52.282 52.282 52.318 -0.036 RESID 120 (A): CB 19.432 19.432 19.391 0.041 RESID 120 (A): H 8.039 8.039 7.740 0.299 RESID 121 (V): N 119.579 119.579 113.243 6.336 RESID 121 (V): HA 4.117 4.117 3.762 0.355 RESID 121 (V): CA 62.142 62.142 63.787 -1.645 RESID 121 (V): CB 32.673 32.673 29.349 3.324 RESID 121 (V): H 8.109 8.109 8.804 -0.695 RESID 122 (V): N 124.655 124.655 121.812 2.843 RESID 122 (V): HA 4.081 4.081 3.814 0.267 RESID 122 (V): CA 62.430 62.430 64.908 -2.478 RESID 122 (V): CB 32.675 32.675 31.214 1.461 RESID 122 (V): H 8.262 8.262 7.307 0.955 RESID 123 (G): N 113.165 113.165 107.110 6.055 RESID 123 (G): CA 45.264 45.264 44.857 0.407 RESID 123 (G): H 8.528 8.528 8.500 0.028 RESID 124 (G): N 108.440 108.440 109.153 -0.713 RESID 124 (G): CA 45.264 45.264 45.505 -0.241 RESID 124 (G): H 8.245 8.245 8.109 0.136 RESID 125 (L): N 121.679 121.679 121.111 0.568 RESID 125 (L): HA 4.340 4.340 4.314 0.026 RESID 125 (L): CA 54.808 54.808 56.113 -1.305 RESID 125 (L): CB 42.417 42.417 42.703 -0.286 RESID 125 (L): H 8.233 8.233 7.597 0.636 RESID 126 (G): N 109.818 109.818 107.424 2.394 RESID 126 (G): CA 46.266 46.266 45.834 0.432 RESID 126 (G): H 8.511 8.511 8.579 -0.068 RESID 127 (G): N 109.485 109.485 109.735 -0.250 RESID 127 (G): CA 45.029 45.029 44.934 0.095 RESID 127 (G): H 8.374 8.374 7.749 0.625 RESID 128 (Y): N 117.683 117.683 120.739 -3.056 RESID 128 (Y): HA 4.501 4.501 4.840 -0.339 RESID 128 (Y): CA 58.050 58.050 56.381 1.669 RESID 128 (Y): CB 40.362 40.362 41.233 -0.871 RESID 128 (Y): H 7.746 7.746 8.060 -0.314 RESID 129 (M): N 120.902 120.902 116.594 4.308 RESID 129 (M): HA 4.534 4.534 4.717 -0.183 RESID 129 (M): CA 53.516 53.516 53.653 -0.137 RESID 129 (M): CB 34.851 34.851 37.041 -2.191 RESID 129 (M): H 9.005 9.005 8.567 0.438 RESID 130 (L): N 121.514 121.514 114.822 6.692 RESID 130 (L): HA 4.464 4.464 5.246 -0.782 RESID 130 (L): CA 53.359 53.359 52.695 0.664 RESID 130 (L): CB 43.482 43.482 44.002 -0.520 RESID 130 (L): H 8.034 8.034 8.216 -0.182 RESID 131 (G): N 114.895 114.895 107.909 6.986 RESID 131 (G): CA 44.698 44.698 44.997 -0.299 RESID 131 (G): H 9.375 9.375 8.611 0.764 RESID 132 (S): N 113.692 113.692 117.302 -3.610 RESID 132 (S): HA 4.429 4.429 4.432 -0.003 RESID 132 (S): CA 58.191 58.191 58.650 -0.459 RESID 132 (S): CB 63.938 63.938 63.548 0.390 RESID 132 (S): H 8.345 8.345 8.241 0.104 RESID 133 (A): N 125.505 125.505 124.049 1.456 RESID 133 (A): HA 4.437 4.437 4.669 -0.232 RESID 133 (A): CA 52.936 52.936 51.789 1.147 RESID 133 (A): CB 18.412 18.412 20.648 -2.236 RESID 133 (A): H 8.735 8.735 8.250 0.485 RESID 134 (M): N 120.707 120.707 122.939 -2.232 RESID 134 (M): HA 4.756 4.756 4.976 -0.220 RESID 134 (M): CA 54.242 54.242 54.861 -0.619 RESID 134 (M): CB 36.727 36.727 35.126 1.601 RESID 134 (M): H 8.686 8.686 8.653 0.033 RESID 135 (S): N 116.235 116.235 115.348 0.887 RESID 135 (S): HA 4.375 4.375 4.600 -0.225 RESID 135 (S): CA 58.410 58.410 58.103 0.307 RESID 135 (S): CB 63.016 63.016 63.942 -0.926 RESID 135 (S): H 8.397 8.397 8.339 0.058 RESID 136 (R): N 126.632 126.632 122.902 3.730 RESID 136 (R): HA 4.406 4.406 4.726 -0.320 RESID 136 (R): CA 54.783 54.783 52.149 2.634 RESID 136 (R): CB 29.040 29.040 30.029 -0.989 RESID 136 (R): H 8.668 8.668 8.578 0.090 RESID 137 (P): HA 4.422 4.422 4.678 -0.256 RESID 137 (P): CA 62.327 62.327 62.093 0.235 RESID 137 (P): CB 32.269 32.269 32.534 -0.265 RESID 138 (I): N 122.521 122.521 120.008 2.513 RESID 138 (I): HA 4.148 4.148 4.185 -0.037 RESID 138 (I): CA 60.916 60.916 60.337 0.579 RESID 138 (I): CB 36.234 36.234 39.840 -3.606 RESID 138 (I): H 8.603 8.603 8.259 0.344 RESID 139 (I): N 126.683 126.683 127.421 -0.738 RESID 139 (I): HA 3.927 3.927 3.885 0.042 RESID 139 (I): CA 58.700 58.700 58.260 0.440 RESID 139 (I): CB 39.345 39.345 40.742 -1.397 RESID 139 (I): H 6.514 6.514 7.684 -1.170 RESID 140 (H): N 121.997 121.997 119.709 2.288 RESID 140 (H): HA 4.918 4.918 4.796 0.122 RESID 140 (H): CA 54.065 54.065 54.423 -0.359 RESID 140 (H): CB 29.466 29.466 27.902 1.564 RESID 140 (H): H 8.203 8.203 7.514 0.689 RESID 141 (F): N 124.334 124.334 123.984 0.350 RESID 141 (F): HA 4.348 4.348 4.456 -0.108 RESID 141 (F): CA 59.251 59.251 59.314 -0.063 RESID 141 (F): CB 41.448 41.448 40.110 1.338 RESID 141 (F): H 10.160 10.160 9.390 0.770 RESID 142 (G): N 108.368 108.368 104.935 3.433 RESID 142 (G): CA 45.516 45.516 45.980 -0.465 RESID 142 (G): H 8.984 8.984 7.843 1.141 RESID 143 (S): N 111.819 111.819 114.475 -2.656 RESID 143 (S): HA 4.810 4.810 4.571 0.239 RESID 143 (S): CA 56.498 56.498 57.138 -0.639 RESID 143 (S): CB 65.964 65.964 64.914 1.050 RESID 143 (S): H 7.334 7.334 7.436 -0.102 RESID 144 (D): N 124.249 124.249 122.961 1.288 RESID 144 (D): HA 4.500 4.500 4.431 0.069 RESID 144 (D): CA 57.493 57.493 56.873 0.620 RESID 144 (D): CB 40.664 40.664 40.931 -0.267 RESID 144 (D): H 9.014 9.014 8.621 0.393 RESID 145 (Y): N 118.991 118.991 114.600 4.391 RESID 145 (Y): HA 4.196 4.196 4.500 -0.304 RESID 145 (Y): CA 61.351 61.351 59.458 1.893 RESID 145 (Y): CB 38.075 38.075 37.457 0.618 RESID 145 (Y): H 8.551 8.551 7.591 0.960 RESID 146 (E): N 119.217 119.217 120.436 -1.219 RESID 146 (E): HA 3.563 3.563 4.499 -0.936 RESID 146 (E): CA 59.921 59.921 59.305 0.616 RESID 146 (E): CB 30.297 30.297 29.756 0.541 RESID 146 (E): H 7.741 7.741 7.680 0.061 RESID 147 (D): N 119.565 119.565 119.997 -0.432 RESID 147 (D): HA 4.498 4.498 4.797 -0.299 RESID 147 (D): CA 58.185 58.185 57.071 1.114 RESID 147 (D): CB 40.598 40.598 40.691 -0.093 RESID 147 (D): H 8.139 8.139 8.485 -0.346 RESID 148 (R): N 120.296 120.296 118.532 1.764 RESID 148 (R): HA 4.004 4.004 4.171 -0.167 RESID 148 (R): CA 59.393 59.393 58.733 0.660 RESID 148 (R): CB 29.910 29.910 29.927 -0.017 RESID 148 (R): H 8.181 8.181 7.996 0.185 RESID 149 (Y): N 121.152 121.152 122.854 -1.702 RESID 149 (Y): HA 3.819 3.819 4.499 -0.680 RESID 149 (Y): CA 62.195 62.195 58.978 3.217 RESID 149 (Y): CB 37.808 37.808 38.260 -0.452 RESID 149 (Y): H 8.333 8.333 7.610 0.723 RESID 150 (Y): N 120.365 120.365 120.722 -0.357 RESID 150 (Y): HA 4.122 4.122 3.421 0.701 RESID 150 (Y): CA 62.969 62.969 60.508 2.462 RESID 150 (Y): CB 38.207 38.207 37.683 0.524 RESID 150 (Y): H 8.942 8.942 8.159 0.783 RESID 151 (R): N 117.982 117.982 116.054 1.928 RESID 151 (R): HA 3.938 3.938 3.293 0.645 RESID 151 (R): CA 59.940 59.940 58.097 1.843 RESID 151 (R): CB 29.731 29.731 29.826 -0.095 RESID 151 (R): H 7.938 7.938 7.323 0.615 RESID 152 (E): N 116.389 116.389 119.071 -2.682 RESID 152 (E): HA 4.059 4.059 4.066 -0.007 RESID 152 (E): CA 57.990 57.990 59.384 -1.394 RESID 152 (E): CB 29.915 29.915 29.607 0.308 RESID 152 (E): H 8.068 8.068 7.992 0.076 RESID 153 (N): N 114.690 114.690 115.212 -0.522 RESID 153 (N): HA 4.406 4.406 4.428 -0.022 RESID 153 (N): CA 54.814 54.814 53.761 1.053 RESID 153 (N): CB 41.178 41.178 37.955 3.224 RESID 153 (N): H 7.525 7.525 7.344 0.181 RESID 154 (M): N 119.058 119.058 121.998 -2.940 RESID 154 (M): HA 3.417 3.417 3.467 -0.050 RESID 154 (M): CA 59.193 59.193 58.849 0.344 RESID 154 (M): CB 30.258 30.258 31.743 -1.485 RESID 154 (M): H 7.993 7.993 7.015 0.978 RESID 155 (H): N 116.083 116.083 114.929 1.154 RESID 155 (H): HA 4.208 4.208 4.282 -0.074 RESID 155 (H): CA 57.382 57.382 58.396 -1.014 RESID 155 (H): CB 28.955 28.955 29.303 -0.348 RESID 155 (H): H 7.988 7.988 7.426 0.562 RESID 156 (R): N 118.993 118.993 116.947 2.046 RESID 156 (R): HA 4.133 4.133 4.412 -0.279 RESID 156 (R): CA 56.135 56.135 56.623 -0.488 RESID 156 (R): CB 30.521 30.521 30.560 -0.039 RESID 156 (R): H 7.488 7.488 7.495 -0.007 RESID 157 (Y): N 121.321 121.321 119.835 1.486 RESID 157 (Y): HA 4.991 4.991 4.762 0.229 RESID 157 (Y): CA 52.644 52.644 53.843 -1.199 RESID 157 (Y): CB 34.873 34.873 37.989 -3.116 RESID 157 (Y): H 7.433 7.433 7.485 -0.052 RESID 158 (P): HA 4.338 4.338 4.430 -0.092 RESID 158 (P): CA 63.651 63.651 62.431 1.220 RESID 158 (P): CB 32.005 32.005 33.082 -1.077 RESID 159 (N): N 116.696 116.696 117.150 -0.454 RESID 159 (N): HA 4.690 4.690 4.535 0.155 RESID 159 (N): CA 51.997 51.997 54.208 -2.211 RESID 159 (N): CB 38.375 38.375 38.880 -0.506 RESID 159 (N): H 8.673 8.673 8.556 0.117 RESID 160 (Q): N 114.313 114.313 117.366 -3.053 RESID 160 (Q): HA 4.523 4.523 4.656 -0.133 RESID 160 (Q): CA 54.286 54.286 54.209 0.077 RESID 160 (Q): CB 32.975 32.975 32.441 0.534 RESID 160 (Q): H 7.319 7.319 7.743 -0.424 RESID 161 (V): N 112.569 112.569 116.048 -3.479 RESID 161 (V): HA 4.927 4.927 4.428 0.499 RESID 161 (V): CA 58.651 58.651 61.142 -2.491 RESID 161 (V): CB 33.812 33.812 33.464 0.348 RESID 161 (V): H 8.477 8.477 8.225 0.252 RESID 162 (Y): N 121.525 121.525 124.524 -2.999 RESID 162 (Y): HA 5.507 5.507 5.403 0.104 RESID 162 (Y): CA 57.133 57.133 56.065 1.068 RESID 162 (Y): CB 41.970 41.970 41.573 0.397 RESID 162 (Y): H 8.490 8.490 8.542 -0.052 RESID 163 (Y): N 111.081 111.081 119.146 -8.065 RESID 163 (Y): HA 4.758 4.758 5.143 -0.385 RESID 163 (Y): CA 55.367 55.367 56.607 -1.240 RESID 163 (Y): CB 40.401 40.401 39.787 0.614 RESID 163 (Y): H 8.593 8.593 8.745 -0.152 RESID 165 (P): HA 4.490 4.490 4.571 -0.081 RESID 165 (P): CA 62.967 62.967 62.979 -0.012 RESID 165 (P): CB 32.372 32.372 32.658 -0.286 RESID 166 (M): N 121.408 121.408 116.382 5.026 RESID 166 (M): HA 4.438 4.438 3.916 0.522 RESID 166 (M): CA 57.081 57.081 55.342 1.739 RESID 166 (M): CB 32.165 32.165 30.870 1.295 RESID 166 (M): H 9.013 9.013 8.257 0.756 RESID 167 (D): N 119.933 119.933 120.110 -0.177 RESID 167 (D): HA 4.754 4.754 4.758 -0.004 RESID 167 (D): CA 52.485 52.485 53.953 -1.468 RESID 167 (D): CB 38.802 38.802 41.346 -2.544 RESID 167 (D): H 8.176 8.176 8.426 -0.250 RESID 168 (E): N 116.934 116.934 115.958 0.976 RESID 168 (E): HA 4.308 4.308 4.215 0.093 RESID 168 (E): CA 58.638 58.638 55.257 3.381 RESID 168 (E): CB 29.185 29.185 30.845 -1.659 RESID 168 (E): H 8.332 8.332 7.584 0.748 RESID 170 (S): N 116.603 116.603 113.318 3.285 RESID 170 (S): HA 4.374 4.374 4.097 0.277 RESID 170 (S): CA 58.475 58.475 58.928 -0.453 RESID 170 (S): CB 63.677 63.677 62.022 1.655 RESID 170 (S): H 8.560 8.560 7.955 0.605 RESID 172 (Q): N 120.404 120.404 119.118 1.286 RESID 172 (Q): HA 4.750 4.750 4.589 0.161 RESID 172 (Q): CA 59.899 59.899 54.953 4.946 RESID 172 (Q): CB 29.023 29.023 31.881 -2.858 RESID 172 (Q): H 8.635 8.635 7.776 0.859 RESID 173 (N): N 116.470 116.470 124.303 -7.833 RESID 173 (N): HA 4.237 4.237 4.493 -0.256 RESID 173 (N): CA 56.470 56.470 55.644 0.827 RESID 173 (N): CB 37.812 37.812 38.615 -0.803 RESID 173 (N): H 8.352 8.352 8.927 -0.575 RESID 174 (N): N 118.500 118.500 119.704 -1.204 RESID 174 (N): HA 4.534 4.534 4.552 -0.018 RESID 174 (N): CA 55.905 55.905 56.091 -0.186 RESID 174 (N): CB 37.760 37.760 38.373 -0.613 RESID 174 (N): H 8.602 8.602 8.331 0.271 RESID 175 (F): CB 39.641 39.641 38.433 1.208 RESID 176 (V): N 120.134 120.134 120.354 -0.220 RESID 176 (V): HA 3.564 3.564 2.635 0.929 RESID 176 (V): CA 67.737 67.737 65.504 2.232 RESID 176 (V): CB 31.951 31.951 30.090 1.861 RESID 176 (V): H 9.002 9.002 7.513 1.489 RESID 177 (H): N 117.217 117.217 119.071 -1.854 RESID 177 (H): HA 4.304 4.304 4.141 0.163 RESID 177 (H): CA 59.781 59.781 60.711 -0.930 RESID 177 (H): CB 28.264 28.264 29.694 -1.430 RESID 177 (H): H 8.330 8.330 8.090 0.240 RESID 178 (D): N 118.497 118.497 119.446 -0.949 RESID 178 (D): HA 4.500 4.500 4.582 -0.082 RESID 178 (D): CA 57.423 57.423 56.544 0.880 RESID 178 (D): CB 41.792 41.792 41.031 0.761 RESID 178 (D): H 7.696 7.696 7.874 -0.178 RESID 179 (C): N 119.012 119.012 120.420 -1.408 RESID 179 (C): HA 4.753 4.753 4.247 0.506 RESID 179 (C): CA 58.466 58.466 62.069 -3.603 RESID 179 (C): CB 40.758 40.758 25.948 14.810 RESID 179 (C): H 8.037 8.037 7.362 0.675 RESID 180 (V): N 125.063 125.063 120.588 4.475 RESID 180 (V): HA 3.667 3.667 3.495 0.172 RESID 180 (V): CA 66.293 66.293 66.546 -0.253 RESID 180 (V): CB 32.028 32.028 31.668 0.360 RESID 180 (V): H 9.212 9.212 8.684 0.528 RESID 181 (N): N 116.153 116.153 118.935 -2.782 RESID 181 (N): HA 4.311 4.311 4.389 -0.078 RESID 181 (N): CA 56.622 56.622 56.371 0.251 RESID 181 (N): CB 38.749 38.749 38.062 0.687 RESID 181 (N): H 7.626 7.626 7.593 0.033 RESID 182 (I): N 118.637 118.637 119.971 -1.334 RESID 182 (I): HA 3.787 3.787 3.729 0.058 RESID 182 (I): CA 62.078 62.078 64.136 -2.058 RESID 182 (I): CB 36.535 36.535 36.590 -0.055 RESID 182 (I): H 8.610 8.610 8.524 0.086 RESID 183 (T): N 118.229 118.229 117.632 0.597 RESID 183 (T): HA 4.097 4.097 4.073 0.024 RESID 183 (T): CA 68.834 68.834 67.479 1.355 RESID 183 (T): CB 68.258 68.258 68.552 -0.294 RESID 183 (T): H 8.140 8.140 8.197 -0.057 RESID 184 (I): N 120.906 120.906 121.297 -0.391 RESID 184 (I): HA 3.666 3.666 3.905 -0.239 RESID 184 (I): CA 66.259 66.259 63.029 3.230 RESID 184 (I): CB 36.824 36.824 37.873 -1.049 RESID 184 (I): H 8.450 8.450 7.885 0.565 RESID 185 (K): N 123.208 123.208 121.535 1.673 RESID 185 (K): HA 4.067 4.067 3.859 0.208 RESID 185 (K): CA 59.987 59.987 60.221 -0.235 RESID 185 (K): CB 32.119 32.119 32.172 -0.053 RESID 185 (K): H 8.067 8.067 8.375 -0.308 RESID 186 (Q): N 116.879 116.879 117.942 -1.063 RESID 186 (Q): HA 4.059 4.059 3.997 0.062 RESID 186 (Q): CA 58.010 58.010 58.856 -0.847 RESID 186 (Q): CB 27.982 27.982 28.218 -0.236 RESID 186 (Q): H 8.493 8.493 8.376 0.117 RESID 187 (H): N 119.676 119.676 121.565 -1.889 RESID 187 (H): HA 4.579 4.579 4.474 0.105 RESID 187 (H): CA 59.465 59.465 59.390 0.075 RESID 187 (H): CB 31.628 31.628 29.775 1.853 RESID 187 (H): H 8.435 8.435 7.580 0.855 RESID 188 (T): N 114.500 114.500 115.614 -1.114 RESID 188 (T): HA 4.090 4.090 3.858 0.232 RESID 188 (T): CA 66.210 66.210 65.586 0.624 RESID 188 (T): CB 68.800 68.800 68.240 0.560 RESID 188 (T): H 8.440 8.440 8.422 0.018 RESID 189 (V): N 122.934 122.934 120.444 2.490 RESID 189 (V): HA 3.838 3.838 3.677 0.161 RESID 189 (V): CA 65.832 65.832 66.499 -0.667 RESID 189 (V): CB 31.897 31.897 31.751 0.146 RESID 189 (V): H 8.057 8.057 7.733 0.324 RESID 190 (T): N 115.101 115.101 112.828 2.273 RESID 190 (T): HA 4.140 4.140 3.982 0.158 RESID 190 (T): CA 64.907 64.907 66.153 -1.246 RESID 190 (T): CB 69.041 69.041 68.119 0.922 RESID 190 (T): H 8.131 8.131 8.001 0.130 RESID 191 (T): N 114.546 114.546 119.473 -4.927 RESID 191 (T): HA 4.092 4.092 3.786 0.306 RESID 191 (T): CA 64.801 64.801 67.457 -2.656 RESID 191 (T): CB 69.145 69.145 68.096 1.049 RESID 191 (T): H 8.011 8.011 7.958 0.053 RESID 192 (T): N 117.876 117.876 112.760 5.116 RESID 192 (T): HA 4.373 4.373 4.674 -0.301 RESID 192 (T): CA 64.935 64.935 64.710 0.225 RESID 192 (T): CB 69.043 69.043 68.692 0.351 RESID 192 (T): H 8.224 8.224 7.516 0.708 RESID 193 (T): N 116.232 116.232 118.162 -1.930 RESID 193 (T): HA 4.204 4.204 4.077 0.127 RESID 193 (T): CA 64.311 64.311 65.462 -1.151 RESID 193 (T): CB 68.981 68.981 68.785 0.196 RESID 193 (T): H 7.805 7.805 7.685 0.120 RESID 194 (K): N 119.843 119.843 118.691 1.152 RESID 194 (K): HA 4.384 4.384 4.374 0.010 RESID 194 (K): CA 56.220 56.220 55.401 0.820 RESID 194 (K): CB 32.527 32.527 32.376 0.151 RESID 194 (K): H 7.504 7.504 7.686 -0.182 RESID 195 (G): N 107.946 107.946 107.770 0.176 RESID 195 (G): CA 45.431 45.431 45.236 0.195 RESID 195 (G): H 7.924 7.924 7.640 0.284 RESID 196 (E): N 120.063 120.063 120.016 0.047 RESID 196 (E): HA 4.255 4.255 4.656 -0.401 RESID 196 (E): CA 55.597 55.597 54.795 0.802 RESID 196 (E): CB 31.073 31.073 32.667 -1.594 RESID 196 (E): H 7.465 7.465 8.268 -0.803 RESID 197 (N): N 119.350 119.350 119.290 0.060 RESID 197 (N): HA 4.657 4.657 5.066 -0.409 RESID 197 (N): CA 52.673 52.673 52.980 -0.306 RESID 197 (N): CB 40.827 40.827 40.279 0.548 RESID 197 (N): H 8.458 8.458 8.598 -0.140 RESID 198 (F): N 121.688 121.688 121.913 -0.225 RESID 198 (F): HA 5.317 5.317 4.872 0.445 RESID 198 (F): CA 56.571 56.571 56.193 0.378 RESID 198 (F): CB 40.093 40.093 42.706 -2.613 RESID 198 (F): H 8.709 8.709 8.841 -0.132 RESID 199 (T): N 115.904 115.904 115.732 0.172 RESID 199 (T): HA 4.624 4.624 4.591 0.033 RESID 199 (T): CA 60.343 60.343 61.223 -0.880 RESID 199 (T): CB 72.033 72.033 70.378 1.655 RESID 199 (T): H 9.547 9.547 9.047 0.500 RESID 200 (E): N 119.988 119.988 121.178 -1.190 RESID 200 (E): HA 4.067 4.067 4.063 0.004 RESID 200 (E): CA 60.027 60.027 59.797 0.230 RESID 200 (E): CB 28.976 28.976 28.791 0.185 RESID 200 (E): H 9.132 9.132 9.014 0.118 RESID 201 (T): N 116.221 116.221 116.285 -0.064 RESID 201 (T): HA 3.796 3.796 4.080 -0.284 RESID 201 (T): CA 66.781 66.781 66.493 0.288 RESID 201 (T): CB 68.581 68.581 68.492 0.089 RESID 201 (T): H 7.934 7.934 8.125 -0.191 RESID 202 (D): N 120.001 120.001 122.939 -2.938 RESID 202 (D): HA 4.598 4.598 4.566 0.032 RESID 202 (D): CA 57.984 57.984 58.163 -0.179 RESID 202 (D): CB 41.756 41.756 41.079 0.677 RESID 202 (D): H 7.503 7.503 8.166 -0.663 RESID 203 (V): N 119.529 119.529 119.668 -0.139 RESID 203 (V): HA 3.279 3.279 3.601 -0.322 RESID 203 (V): CA 67.817 67.817 66.635 1.182 RESID 203 (V): CB 31.528 31.528 31.651 -0.123 RESID 203 (V): H 8.209 8.209 7.789 0.420 RESID 204 (K): N 119.051 119.051 120.223 -1.172 RESID 204 (K): HA 4.082 4.082 4.303 -0.221 RESID 204 (K): CA 59.268 59.268 59.184 0.084 RESID 204 (K): CB 31.979 31.979 32.755 -0.776 RESID 204 (K): H 7.714 7.714 8.103 -0.389 RESID 205 (M): N 118.581 118.581 115.931 2.650 RESID 205 (M): HA 4.167 4.167 4.436 -0.269 RESID 205 (M): CA 59.984 59.984 58.478 1.506 RESID 205 (M): CB 32.933 32.933 33.288 -0.355 RESID 205 (M): H 8.182 8.182 8.229 -0.047 RESID 206 (M): N 118.259 118.259 117.733 0.526 RESID 206 (M): HA 3.561 3.561 4.103 -0.542 RESID 206 (M): CA 59.967 59.967 58.330 1.637 RESID 206 (M): CB 33.824 33.824 31.826 1.998 RESID 206 (M): H 8.691 8.691 7.778 0.913 RESID 207 (E): N 118.878 118.878 120.273 -1.395 RESID 207 (E): HA 3.658 3.658 3.853 -0.195 RESID 207 (E): CA 60.702 60.702 59.518 1.184 RESID 207 (E): CB 29.000 29.000 29.351 -0.351 RESID 207 (E): H 8.544 8.544 7.966 0.578 RESID 208 (R): N 116.694 116.694 117.177 -0.483 RESID 208 (R): HA 4.228 4.228 3.961 0.267 RESID 208 (R): CA 58.554 58.554 59.117 -0.563 RESID 208 (R): CB 30.136 30.136 29.806 0.330 RESID 208 (R): H 7.289 7.289 7.740 -0.451 RESID 209 (V): N 119.035 119.035 115.646 3.389 RESID 209 (V): HA 3.837 3.837 3.954 -0.117 RESID 209 (V): CA 65.766 65.766 65.445 0.321 RESID 209 (V): CB 32.213 32.213 31.664 0.549 RESID 209 (V): H 8.279 8.279 7.424 0.855 RESID 210 (V): N 121.668 121.668 116.285 5.383 RESID 210 (V): HA 3.597 3.597 3.984 -0.387 RESID 210 (V): CA 66.639 66.639 64.567 2.072 RESID 210 (V): CB 31.097 31.097 30.402 0.695 RESID 210 (V): H 9.183 9.183 7.473 1.710 RESID 211 (E): N 120.770 120.770 120.442 0.328 RESID 211 (E): HA 3.603 3.603 3.795 -0.192 RESID 211 (E): CA 61.132 61.132 60.325 0.807 RESID 211 (E): CB 29.153 29.153 29.074 0.079 RESID 211 (E): H 8.041 8.041 7.599 0.442 RESID 212 (Q): N 114.580 114.580 117.526 -2.946 RESID 212 (Q): HA 3.662 3.662 4.115 -0.453 RESID 212 (Q): CA 58.509 58.509 58.076 0.433 RESID 212 (Q): CB 27.824 27.824 27.916 -0.092 RESID 212 (Q): H 7.096 7.096 7.847 -0.751 RESID 213 (M): N 119.748 119.748 120.068 -0.320 RESID 213 (M): HA 4.167 4.167 4.186 -0.019 RESID 213 (M): CA 59.928 59.928 59.578 0.351 RESID 213 (M): CB 34.529 34.529 32.537 1.992 RESID 213 (M): H 8.145 8.145 7.817 0.328 RESID 214 (C): N 119.538 119.538 119.769 -0.231 RESID 214 (C): HA 4.427 4.427 4.161 0.266 RESID 214 (C): CA 59.838 59.838 62.290 -2.452 RESID 214 (C): CB 41.798 41.798 25.641 16.157 RESID 214 (C): H 9.275 9.275 8.065 1.210 RESID 215 (I): N 123.982 123.982 120.860 3.122 RESID 215 (I): HA 3.579 3.579 3.889 -0.310 RESID 215 (I): CA 66.649 66.649 65.673 0.976 RESID 215 (I): CB 38.152 38.152 37.957 0.195 RESID 215 (I): H 8.434 8.434 7.973 0.461 RESID 216 (T): N 118.728 118.728 116.748 1.980 RESID 216 (T): HA 3.835 3.835 3.965 -0.130 RESID 216 (T): CA 67.425 67.425 67.134 0.291 RESID 216 (T): CB 68.035 68.035 68.317 -0.282 RESID 216 (T): H 8.097 8.097 8.123 -0.026 RESID 217 (Q): N 122.368 122.368 120.539 1.829 RESID 217 (Q): HA 3.662 3.662 4.098 -0.436 RESID 217 (Q): CA 58.462 58.462 58.498 -0.036 RESID 217 (Q): CB 28.075 28.075 28.356 -0.281 RESID 217 (Q): H 8.637 8.637 7.890 0.747 RESID 218 (Y): N 121.512 121.512 122.500 -0.988 RESID 218 (Y): HA 2.929 2.929 4.006 -1.077 RESID 218 (Y): CA 61.904 61.904 61.467 0.438 RESID 218 (Y): CB 37.075 37.075 38.282 -1.207 RESID 218 (Y): H 8.705 8.705 8.949 -0.244 RESID 219 (K): N 120.801 120.801 118.249 2.552 RESID 219 (K): HA 3.667 3.667 3.824 -0.157 RESID 219 (K): CA 60.001 60.001 57.351 2.650 RESID 219 (K): CB 31.732 31.732 31.550 0.182 RESID 219 (K): H 8.232 8.232 8.237 -0.005 RESID 220 (R): HA 3.978 3.978 3.956 0.022 RESID 220 (R): CA 59.013 59.013 59.290 -0.277 RESID 220 (R): CB 30.028 30.028 30.134 -0.106 RESID 221 (E): N 119.690 119.690 117.842 1.848 RESID 221 (E): HA 4.035 4.035 4.166 -0.131 RESID 221 (E): CA 58.006 58.006 58.709 -0.703 RESID 221 (E): CB 29.270 29.270 29.807 -0.537 RESID 221 (E): H 8.521 8.521 8.288 0.233 RESID 222 (S): N 115.963 115.963 116.082 -0.119 RESID 222 (S): HA 3.884 3.884 3.856 0.028 RESID 222 (S): CA 61.500 61.500 61.498 0.002 RESID 222 (S): CB 62.207 62.207 62.693 -0.486 RESID 222 (S): H 8.543 8.543 8.351 0.192 RESID 223 (Q): N 120.695 120.695 119.875 0.820 RESID 223 (Q): HA 4.152 4.152 3.300 0.852 RESID 223 (Q): CA 58.646 58.646 58.363 0.283 RESID 223 (Q): CB 28.299 28.299 28.382 -0.083 RESID 223 (Q): H 7.486 7.486 7.928 -0.442 RESID 224 (A): N 120.905 120.905 121.184 -0.279 RESID 224 (A): HA 4.169 4.169 4.116 0.053 RESID 224 (A): CA 54.404 54.404 54.317 0.087 RESID 224 (A): CB 18.233 18.233 18.188 0.045 RESID 224 (A): H 7.497 7.497 7.169 0.328 RESID 225 (Y): N 119.969 119.969 120.991 -1.022 RESID 225 (Y): HA 4.080 4.080 4.100 -0.020 RESID 225 (Y): CA 61.060 61.060 61.430 -0.370 RESID 225 (Y): CB 39.008 39.008 38.586 0.422 RESID 225 (Y): H 8.215 8.215 7.907 0.308 RESID 226 (Y): N 117.988 117.988 117.186 0.802 RESID 226 (Y): HA 4.319 4.319 3.994 0.325 RESID 226 (Y): CA 59.543 59.543 58.702 0.841 RESID 226 (Y): CB 37.769 37.769 36.564 1.205 RESID 226 (Y): H 8.022 8.022 8.324 -0.302 RESID 227 (Q): N 118.911 118.911 117.554 1.357 RESID 227 (Q): HA 4.189 4.189 4.098 0.091 RESID 227 (Q): CA 57.002 57.002 57.380 -0.379 RESID 227 (Q): CB 28.740 28.740 27.557 1.183 RESID 227 (Q): H 7.838 7.838 7.611 0.227 RESID 228 (R): N 119.910 119.910 118.605 1.305 RESID 228 (R): HA 4.207 4.207 4.128 0.079 RESID 228 (R): CA 57.338 57.338 56.766 0.572 RESID 228 (R): CB 30.390 30.390 29.716 0.674 RESID 228 (R): H 7.862 7.862 7.786 0.076 RESID 229 (G): N 108.627 108.627 106.256 2.371 RESID 229 (G): CA 45.477 45.477 44.568 0.909 RESID 229 (G): H 8.092 8.092 7.663 0.429 RESID 230 (S): N 115.141 115.141 115.883 -0.742 RESID 230 (S): HA 4.330 4.330 4.635 -0.305 RESID 230 (S): CA 58.650 58.650 57.464 1.186 RESID 230 (S): CB 63.641 63.641 64.529 -0.888 RESID 230 (S): H 8.050 8.050 7.530 0.520 N HA C CA CB H RESID 92 (G): 0.445 ----- ----- 0.899 ----- -0.056 RESID 93 (G): 2.532 ----- ----- -0.733 ----- -2.156 RESID 94 (G): 1.366 ----- ----- -1.456 ----- -0.734 RESID 95 (T): 1.252 0.102 ----- -1.048 0.588 0.041 RESID 96 (H): -0.725 0.031 ----- -0.921 -0.535 0.464 RESID 97 (S): -3.314 -0.099 ----- 0.935 -0.660 -0.060 RESID 98 (Q): 1.869 0.033 ----- -0.454 -0.282 1.354 RESID 99 (W): -4.075 -0.155 ----- 0.544 -2.046 -0.071 RESID 100 (N): -0.576 0.380 ----- 1.040 -1.213 0.241 RESID 101 (K): -0.565 0.105 ----- 0.273 1.017 0.081 RESID 102 (P): ----- 0.072 ----- -1.055 -0.016 ----- RESID 103 (S): 4.165 -0.494 ----- 0.806 -2.594 0.575 RESID 104 (K): 3.681 -0.138 ----- -0.076 -1.548 -0.356 RESID 105 (P): ----- -0.126 ----- 0.242 -0.354 ----- RESID 106 (K): 1.996 -0.320 ----- 0.733 -2.098 0.325 RESID 107 (T): -0.074 -0.117 ----- -0.063 0.478 -0.181 RESID 108 (N): -4.109 -0.216 ----- 0.023 -0.404 -0.124 RESID 109 (M): 2.411 -0.304 ----- 0.454 -1.426 -0.123 RESID 110 (K): 1.049 -0.506 ----- 0.696 -2.443 -0.707 RESID 111 (H): -1.961 -0.492 ----- 0.611 -2.886 -0.230 RESID 112 (M): 2.870 -0.910 ----- 0.647 -3.509 -0.586 RESID 113 (A): 2.980 -1.035 ----- 0.827 -2.025 -0.991 RESID 114 (G): 1.088 ----- ----- -0.418 ----- -1.628 RESID 115 (A): 1.237 -1.088 ----- 0.412 -1.317 -2.249 RESID 116 (A): 0.687 -0.203 ----- 0.868 -1.194 0.075 RESID 117 (A): 0.858 -0.357 ----- 0.825 -0.687 -0.133 RESID 118 (A): -1.033 -0.252 ----- 1.085 0.584 -0.399 RESID 119 (G): -5.999 ----- ----- -0.502 ----- -0.570 RESID 120 (A): -0.958 -0.165 ----- -0.036 0.041 0.299 RESID 121 (V): 6.336 0.355 ----- -1.645 3.324 -0.695 RESID 122 (V): 2.843 0.267 ----- -2.478 1.461 0.955 RESID 123 (G): 6.055 ----- ----- 0.407 ----- 0.028 RESID 124 (G): -0.713 ----- ----- -0.241 ----- 0.136 RESID 125 (L): 0.568 0.026 ----- -1.305 -0.286 0.636 RESID 126 (G): 2.394 ----- ----- 0.432 ----- -0.068 RESID 127 (G): -0.250 ----- ----- 0.095 ----- 0.625 RESID 128 (Y): -3.056 -0.339 ----- 1.669 -0.871 -0.314 RESID 129 (M): 4.308 -0.183 ----- -0.137 -2.191 0.438 RESID 130 (L): 6.692 -0.782 ----- 0.664 -0.520 -0.182 RESID 131 (G): 6.986 ----- ----- -0.299 ----- 0.764 RESID 132 (S): -3.610 -0.003 ----- -0.459 0.390 0.104 RESID 133 (A): 1.456 -0.232 ----- 1.147 -2.236 0.485 RESID 134 (M): -2.232 -0.220 ----- -0.619 1.601 0.033 RESID 135 (S): 0.887 -0.225 ----- 0.307 -0.926 0.058 RESID 136 (R): 3.730 -0.320 ----- 2.634 -0.989 0.090 RESID 137 (P): ----- -0.256 ----- 0.235 -0.265 ----- RESID 138 (I): 2.513 -0.037 ----- 0.579 -3.606 0.344 RESID 139 (I): -0.738 0.042 ----- 0.440 -1.397 -1.170 RESID 140 (H): 2.288 0.122 ----- -0.359 1.564 0.689 RESID 141 (F): 0.350 -0.108 ----- -0.063 1.338 0.770 RESID 142 (G): 3.433 ----- ----- -0.465 ----- 1.141 RESID 143 (S): -2.656 0.239 ----- -0.639 1.050 -0.102 RESID 144 (D): 1.288 0.069 ----- 0.620 -0.267 0.393 RESID 145 (Y): 4.391 -0.304 ----- 1.893 0.618 0.960 RESID 146 (E): -1.219 -0.936 ----- 0.616 0.541 0.061 RESID 147 (D): -0.432 -0.299 ----- 1.114 -0.093 -0.346 RESID 148 (R): 1.764 -0.167 ----- 0.660 -0.017 0.185 RESID 149 (Y): -1.702 -0.680 ----- 3.217 -0.452 0.723 RESID 150 (Y): -0.357 0.701 ----- 2.462 0.524 0.783 RESID 151 (R): 1.928 0.645 ----- 1.843 -0.095 0.615 RESID 152 (E): -2.682 -0.007 ----- -1.394 0.308 0.076 RESID 153 (N): -0.522 -0.022 ----- 1.053 3.224 0.181 RESID 154 (M): -2.940 -0.050 ----- 0.344 -1.485 0.978 RESID 155 (H): 1.154 -0.074 ----- -1.014 -0.348 0.562 RESID 156 (R): 2.046 -0.279 ----- -0.488 -0.039 -0.007 RESID 157 (Y): 1.486 0.229 ----- -1.199 -3.116 -0.052 RESID 158 (P): ----- -0.092 ----- 1.220 -1.077 ----- RESID 159 (N): -0.454 0.155 ----- -2.211 -0.506 0.117 RESID 160 (Q): -3.053 -0.133 ----- 0.077 0.534 -0.424 RESID 161 (V): -3.479 0.499 ----- -2.491 0.348 0.252 RESID 162 (Y): -2.999 0.104 ----- 1.068 0.397 -0.052 RESID 163 (Y): -8.065 -0.385 ----- -1.240 0.614 -0.152 RESID 165 (P): ----- -0.081 ----- -0.012 -0.286 ----- RESID 166 (M): 5.026 0.522 ----- 1.739 1.295 0.756 RESID 167 (D): -0.177 -0.004 ----- -1.468 -2.544 -0.250 RESID 168 (E): 0.976 0.093 ----- 3.381 -1.659 0.748 RESID 170 (S): 3.285 0.277 ----- -0.453 1.655 0.605 RESID 172 (Q): 1.286 0.161 ----- 4.946 -2.858 0.859 RESID 173 (N): -7.833 -0.256 ----- 0.827 -0.803 -0.575 RESID 174 (N): -1.204 -0.018 ----- -0.186 -0.613 0.271 RESID 175 (F): ----- ----- ----- ----- 1.208 ----- RESID 176 (V): -0.220 0.929 ----- 2.232 1.861 1.489 RESID 177 (H): -1.854 0.163 ----- -0.930 -1.430 0.240 RESID 178 (D): -0.949 -0.082 ----- 0.880 0.761 -0.178 RESID 179 (C): -1.408 0.506 ----- -3.603 14.810 0.675 RESID 180 (V): 4.475 0.172 ----- -0.253 0.360 0.528 RESID 181 (N): -2.782 -0.078 ----- 0.251 0.687 0.033 RESID 182 (I): -1.334 0.058 ----- -2.058 -0.055 0.086 RESID 183 (T): 0.597 0.024 ----- 1.355 -0.294 -0.057 RESID 184 (I): -0.391 -0.239 ----- 3.230 -1.049 0.565 RESID 185 (K): 1.673 0.208 ----- -0.235 -0.053 -0.308 RESID 186 (Q): -1.063 0.062 ----- -0.847 -0.236 0.117 RESID 187 (H): -1.889 0.105 ----- 0.075 1.853 0.855 RESID 188 (T): -1.114 0.232 ----- 0.624 0.560 0.018 RESID 189 (V): 2.490 0.161 ----- -0.667 0.146 0.324 RESID 190 (T): 2.273 0.158 ----- -1.246 0.922 0.130 RESID 191 (T): -4.927 0.306 ----- -2.656 1.049 0.053 RESID 192 (T): 5.116 -0.301 ----- 0.225 0.351 0.708 RESID 193 (T): -1.930 0.127 ----- -1.151 0.196 0.120 RESID 194 (K): 1.152 0.010 ----- 0.820 0.151 -0.182 RESID 195 (G): 0.176 ----- ----- 0.195 ----- 0.284 RESID 196 (E): 0.047 -0.401 ----- 0.802 -1.594 -0.803 RESID 197 (N): 0.060 -0.409 ----- -0.306 0.548 -0.140 RESID 198 (F): -0.225 0.445 ----- 0.378 -2.613 -0.132 RESID 199 (T): 0.172 0.033 ----- -0.880 1.655 0.500 RESID 200 (E): -1.190 0.004 ----- 0.230 0.185 0.118 RESID 201 (T): -0.064 -0.284 ----- 0.288 0.089 -0.191 RESID 202 (D): -2.938 0.032 ----- -0.179 0.677 -0.663 RESID 203 (V): -0.139 -0.322 ----- 1.182 -0.123 0.420 RESID 204 (K): -1.172 -0.221 ----- 0.084 -0.776 -0.389 RESID 205 (M): 2.650 -0.269 ----- 1.506 -0.355 -0.047 RESID 206 (M): 0.526 -0.542 ----- 1.637 1.998 0.913 RESID 207 (E): -1.395 -0.195 ----- 1.184 -0.351 0.578 RESID 208 (R): -0.483 0.267 ----- -0.563 0.330 -0.451 RESID 209 (V): 3.389 -0.117 ----- 0.321 0.549 0.855 RESID 210 (V): 5.383 -0.387 ----- 2.072 0.695 1.710 RESID 211 (E): 0.328 -0.192 ----- 0.807 0.079 0.442 RESID 212 (Q): -2.946 -0.453 ----- 0.433 -0.092 -0.751 RESID 213 (M): -0.320 -0.019 ----- 0.351 1.992 0.328 RESID 214 (C): -0.231 0.266 ----- -2.452 16.157 1.210 RESID 215 (I): 3.122 -0.310 ----- 0.976 0.195 0.461 RESID 216 (T): 1.980 -0.130 ----- 0.291 -0.282 -0.026 RESID 217 (Q): 1.829 -0.436 ----- -0.036 -0.281 0.747 RESID 218 (Y): -0.988 -1.077 ----- 0.438 -1.207 -0.244 RESID 219 (K): 2.552 -0.157 ----- 2.650 0.182 -0.005 RESID 220 (R): ----- 0.022 ----- -0.277 -0.106 ----- RESID 221 (E): 1.848 -0.131 ----- -0.703 -0.537 0.233 RESID 222 (S): -0.119 0.028 ----- 0.002 -0.486 0.192 RESID 223 (Q): 0.820 0.852 ----- 0.283 -0.083 -0.442 RESID 224 (A): -0.279 0.053 ----- 0.087 0.045 0.328 RESID 225 (Y): -1.022 -0.020 ----- -0.370 0.422 0.308 RESID 226 (Y): 0.802 0.325 ----- 0.841 1.205 -0.302 RESID 227 (Q): 1.357 0.091 ----- -0.379 1.183 0.227 RESID 228 (R): 1.305 0.079 ----- 0.572 0.674 0.076 RESID 229 (G): 2.371 ----- ----- 0.909 ----- 0.429 RESID 230 (S): -0.742 -0.305 ----- 1.186 -0.888 0.520 DATA CS_STAT_INFO N RMS: 2.658 ppm Count: 130 Average Difference: -0.358 +/- 2.644 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 149 Average Difference: 0.068 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.248 ppm Count: 136 Average Difference: -0.221 +/- 1.233 ppm DATA CS_STAT_INFO CB RMS: 2.344 ppm Count: 124 Average Difference: -0.064 +/- 2.353 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 130 Average Difference: -0.120 +/- 0.601 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 91 (Q): N 119.729 119.729 119.751 -0.022 RESID 91 (Q): HA 4.407 4.407 4.601 -0.194 RESID 91 (Q): CA 55.969 55.969 55.184 0.785 RESID 91 (Q): CB 29.576 29.576 30.688 -1.112 RESID 91 (Q): H 8.267 8.267 8.613 -0.346 RESID 92 (G): N 110.081 110.081 109.266 0.815 RESID 92 (G): CA 45.115 45.115 45.254 -0.139 RESID 92 (G): H 8.515 8.515 8.675 -0.160 RESID 93 (G): N 108.748 108.748 106.852 1.896 RESID 93 (G): CA 45.228 45.228 45.044 0.184 RESID 93 (G): H 8.331 8.331 7.528 0.803 RESID 94 (G): N 108.857 108.857 107.067 1.790 RESID 94 (G): CA 45.172 45.172 45.902 -0.730 RESID 94 (G): H 8.362 8.362 8.477 -0.115 RESID 95 (T): N 113.538 113.538 115.036 -1.498 RESID 95 (T): HA 4.282 4.282 4.175 0.107 RESID 95 (T): CA 61.906 61.906 62.126 -0.220 RESID 95 (T): CB 69.711 69.711 66.423 3.288 RESID 95 (T): H 8.129 8.129 8.132 -0.003 RESID 96 (H): N 121.027 121.027 119.672 1.355 RESID 96 (H): HA 4.713 4.713 4.818 -0.105 RESID 96 (H): CA 55.169 55.169 55.396 -0.227 RESID 96 (H): CB 29.575 29.575 31.027 -1.452 RESID 96 (H): H 8.497 8.497 7.696 0.801 RESID 97 (S): N 117.031 117.031 115.791 1.240 RESID 97 (S): HA 4.405 4.405 4.714 -0.309 RESID 97 (S): CA 58.379 58.379 58.020 0.359 RESID 97 (S): CB 63.535 63.535 64.612 -1.077 RESID 97 (S): H 8.275 8.275 8.491 -0.216 RESID 98 (Q): N 122.084 122.084 121.134 0.950 RESID 98 (Q): HA 4.279 4.279 4.808 -0.529 RESID 98 (Q): CA 55.970 55.970 55.656 0.314 RESID 98 (Q): CB 29.157 29.157 31.609 -2.452 RESID 98 (Q): H 8.462 8.462 8.984 -0.522 RESID 99 (W): N 121.630 121.630 124.758 -3.128 RESID 99 (W): HA 4.676 4.676 5.085 -0.409 RESID 99 (W): CA 57.046 57.046 57.139 -0.093 RESID 99 (W): CB 29.440 29.440 30.945 -1.504 RESID 99 (W): H 8.086 8.086 8.751 -0.665 RESID 100 (N): N 120.591 120.591 121.857 -1.266 RESID 100 (N): HA 4.602 4.602 4.352 0.250 RESID 100 (N): CA 52.675 52.675 51.498 1.177 RESID 100 (N): CB 38.781 38.781 40.302 -1.521 RESID 100 (N): H 8.095 8.095 7.724 0.371 RESID 101 (K): N 122.656 122.656 119.943 2.713 RESID 101 (K): HA 4.435 4.435 3.900 0.535 RESID 101 (K): CA 54.139 54.139 54.439 -0.300 RESID 101 (K): CB 32.474 32.474 31.937 0.537 RESID 101 (K): H 7.985 7.985 8.136 -0.151 RESID 102 (P): HA 4.425 4.425 4.411 0.014 RESID 102 (P): CA 63.065 63.065 62.553 0.512 RESID 102 (P): CB 32.056 32.056 32.477 -0.421 RESID 103 (S): N 116.881 116.881 114.127 2.754 RESID 103 (S): HA 4.430 4.430 4.302 0.128 RESID 103 (S): CA 57.973 57.973 58.570 -0.597 RESID 103 (S): CB 63.669 63.669 63.687 -0.018 RESID 103 (S): H 8.420 8.420 8.275 0.145 RESID 104 (K): N 124.163 124.163 120.642 3.521 RESID 104 (K): HA 4.620 4.620 4.778 -0.158 RESID 104 (K): CA 54.160 54.160 54.114 0.046 RESID 104 (K): CB 32.606 32.606 33.140 -0.534 RESID 104 (K): H 8.321 8.321 8.628 -0.307 RESID 105 (P): HA 4.412 4.412 4.473 -0.061 RESID 105 (P): CA 63.012 63.012 62.697 0.315 RESID 105 (P): CB 32.152 32.152 32.632 -0.480 RESID 106 (K): N 122.072 122.072 120.479 1.593 RESID 106 (K): HA 4.338 4.338 4.531 -0.193 RESID 106 (K): CA 56.299 56.299 55.900 0.399 RESID 106 (K): CB 32.928 32.928 33.051 -0.123 RESID 106 (K): H 8.516 8.516 8.350 0.166 RESID 107 (T): N 115.252 115.252 113.708 1.544 RESID 107 (T): HA 4.323 4.323 4.438 -0.115 RESID 107 (T): CA 61.523 61.523 61.994 -0.471 RESID 107 (T): CB 69.778 69.778 69.123 0.655 RESID 107 (T): H 8.133 8.133 8.695 -0.562 RESID 108 (N): N 121.344 121.344 120.388 0.956 RESID 108 (N): HA 4.712 4.712 4.697 0.015 RESID 108 (N): CA 53.019 53.019 53.775 -0.756 RESID 108 (N): CB 38.728 38.728 37.549 1.179 RESID 108 (N): H 8.537 8.537 8.337 0.200 RESID 109 (M): N 121.309 121.309 118.057 3.252 RESID 109 (M): HA 4.437 4.437 4.625 -0.189 RESID 109 (M): CA 55.446 55.446 56.003 -0.557 RESID 109 (M): CB 32.809 32.809 31.265 1.544 RESID 109 (M): H 8.346 8.346 7.923 0.423 RESID 110 (K): N 122.292 122.292 118.681 3.611 RESID 110 (K): HA 4.237 4.237 4.046 0.191 RESID 110 (K): CA 56.394 56.394 57.292 -0.898 RESID 110 (K): CB 32.923 32.923 32.696 0.227 RESID 110 (K): H 8.300 8.300 8.244 0.056 RESID 111 (H): N 120.193 120.193 115.761 4.432 RESID 111 (H): HA 4.642 4.642 4.775 -0.133 RESID 111 (H): CA 55.391 55.391 55.216 0.175 RESID 111 (H): CB 29.501 29.501 32.171 -2.670 RESID 111 (H): H 8.406 8.406 7.715 0.691 RESID 112 (M): N 122.529 122.529 123.040 -0.511 RESID 112 (M): HA 4.464 4.464 4.790 -0.326 RESID 112 (M): CA 55.125 55.125 54.920 0.205 RESID 112 (M): CB 32.930 32.930 32.785 0.145 RESID 112 (M): H 8.326 8.326 8.709 -0.383 RESID 113 (A): N 125.642 125.642 121.505 4.137 RESID 113 (A): HA 4.315 4.315 4.119 0.196 RESID 113 (A): CA 52.521 52.521 52.811 -0.290 RESID 113 (A): CB 19.181 19.181 17.475 1.706 RESID 113 (A): H 8.370 8.370 8.383 -0.013 RESID 114 (G): N 108.473 108.473 106.983 1.490 RESID 114 (G): CA 45.175 45.175 44.701 0.474 RESID 114 (G): H 8.373 8.373 8.462 -0.089 RESID 115 (A): N 123.872 123.872 123.586 0.286 RESID 115 (A): HA 4.316 4.316 4.287 0.029 RESID 115 (A): CA 52.496 52.496 52.608 -0.112 RESID 115 (A): CB 19.181 19.181 19.659 -0.478 RESID 115 (A): H 8.134 8.134 8.157 -0.023 RESID 116 (A): N 123.172 123.172 120.957 2.215 RESID 116 (A): HA 4.287 4.287 4.509 -0.222 RESID 116 (A): CA 52.464 52.464 51.335 1.129 RESID 116 (A): CB 19.180 19.180 20.777 -1.597 RESID 116 (A): H 8.268 8.268 7.717 0.551 RESID 117 (A): N 123.253 123.253 123.000 0.253 RESID 117 (A): HA 4.277 4.277 4.662 -0.385 RESID 117 (A): CA 52.383 52.383 52.415 -0.032 RESID 117 (A): CB 19.156 19.156 18.915 0.241 RESID 117 (A): H 8.169 8.169 8.344 -0.175 RESID 118 (A): N 123.225 123.225 125.885 -2.660 RESID 118 (A): HA 4.282 4.282 4.408 -0.126 RESID 118 (A): CA 52.469 52.469 51.955 0.514 RESID 118 (A): CB 19.129 19.129 20.233 -1.104 RESID 118 (A): H 8.204 8.204 7.867 0.337 RESID 119 (G): N 107.906 107.906 109.636 -1.730 RESID 119 (G): CA 45.089 45.089 45.721 -0.632 RESID 119 (G): H 8.271 8.271 8.550 -0.279 RESID 120 (A): N 123.540 123.540 127.086 -3.546 RESID 120 (A): HA 4.339 4.339 4.294 0.045 RESID 120 (A): CA 52.282 52.282 52.096 0.186 RESID 120 (A): CB 19.432 19.432 18.874 0.558 RESID 120 (A): H 8.039 8.039 7.790 0.249 RESID 121 (V): N 119.579 119.579 116.191 3.388 RESID 121 (V): HA 4.117 4.117 3.745 0.372 RESID 121 (V): CA 62.142 62.142 62.498 -0.356 RESID 121 (V): CB 32.673 32.673 29.769 2.904 RESID 121 (V): H 8.109 8.109 8.460 -0.351 RESID 122 (V): N 124.655 124.655 121.207 3.448 RESID 122 (V): HA 4.081 4.081 3.922 0.159 RESID 122 (V): CA 62.430 62.430 63.751 -1.321 RESID 122 (V): CB 32.675 32.675 32.319 0.356 RESID 122 (V): H 8.262 8.262 7.432 0.830 RESID 123 (G): N 113.165 113.165 112.281 0.884 RESID 123 (G): CA 45.264 45.264 44.940 0.324 RESID 123 (G): H 8.528 8.528 8.781 -0.253 RESID 124 (G): N 108.440 108.440 108.029 0.411 RESID 124 (G): CA 45.264 45.264 44.942 0.322 RESID 124 (G): H 8.245 8.245 8.385 -0.140 RESID 125 (L): N 121.679 121.679 121.472 0.207 RESID 125 (L): HA 4.340 4.340 4.247 0.093 RESID 125 (L): CA 54.808 54.808 56.039 -1.231 RESID 125 (L): CB 42.417 42.417 41.994 0.423 RESID 125 (L): H 8.233 8.233 7.786 0.447 RESID 126 (G): N 109.818 109.818 107.156 2.662 RESID 126 (G): CA 46.266 46.266 45.713 0.553 RESID 126 (G): H 8.511 8.511 8.454 0.057 RESID 127 (G): N 109.485 109.485 109.701 -0.216 RESID 127 (G): CA 45.029 45.029 45.464 -0.435 RESID 127 (G): H 8.374 8.374 7.957 0.417 RESID 128 (Y): N 117.683 117.683 121.265 -3.582 RESID 128 (Y): HA 4.501 4.501 4.617 -0.116 RESID 128 (Y): CA 58.050 58.050 56.862 1.188 RESID 128 (Y): CB 40.362 40.362 41.498 -1.136 RESID 128 (Y): H 7.746 7.746 8.185 -0.439 RESID 129 (M): N 120.902 120.902 116.536 4.366 RESID 129 (M): HA 4.534 4.534 4.710 -0.176 RESID 129 (M): CA 53.516 53.516 53.460 0.056 RESID 129 (M): CB 34.851 34.851 37.496 -2.645 RESID 129 (M): H 9.005 9.005 8.648 0.357 RESID 130 (L): N 121.514 121.514 116.768 4.746 RESID 130 (L): HA 4.464 4.464 5.432 -0.968 RESID 130 (L): CA 53.359 53.359 52.849 0.510 RESID 130 (L): CB 43.482 43.482 45.827 -2.345 RESID 130 (L): H 8.034 8.034 8.155 -0.121 RESID 131 (G): N 114.895 114.895 108.523 6.372 RESID 131 (G): CA 44.698 44.698 44.953 -0.255 RESID 131 (G): H 9.375 9.375 8.587 0.788 RESID 132 (S): N 113.692 113.692 117.359 -3.667 RESID 132 (S): HA 4.429 4.429 4.414 0.015 RESID 132 (S): CA 58.191 58.191 58.745 -0.554 RESID 132 (S): CB 63.938 63.938 63.486 0.452 RESID 132 (S): H 8.345 8.345 8.304 0.041 RESID 133 (A): N 125.505 125.505 123.633 1.872 RESID 133 (A): HA 4.437 4.437 4.604 -0.167 RESID 133 (A): CA 52.936 52.936 51.937 0.999 RESID 133 (A): CB 18.412 18.412 20.746 -2.334 RESID 133 (A): H 8.735 8.735 8.143 0.592 RESID 134 (M): N 120.707 120.707 121.799 -1.092 RESID 134 (M): HA 4.756 4.756 4.932 -0.176 RESID 134 (M): CA 54.242 54.242 54.398 -0.156 RESID 134 (M): CB 36.727 36.727 36.095 0.632 RESID 134 (M): H 8.686 8.686 8.737 -0.051 RESID 135 (S): N 116.235 116.235 115.015 1.220 RESID 135 (S): HA 4.375 4.375 4.687 -0.312 RESID 135 (S): CA 58.410 58.410 58.384 0.026 RESID 135 (S): CB 63.016 63.016 64.083 -1.067 RESID 135 (S): H 8.397 8.397 8.320 0.077 RESID 136 (R): N 126.632 126.632 124.960 1.672 RESID 136 (R): HA 4.406 4.406 4.774 -0.368 RESID 136 (R): CA 54.783 54.783 53.808 0.975 RESID 136 (R): CB 29.040 29.040 29.726 -0.686 RESID 136 (R): H 8.668 8.668 8.655 0.013 RESID 137 (P): HA 4.422 4.422 4.587 -0.165 RESID 137 (P): CA 62.327 62.327 62.663 -0.336 RESID 137 (P): CB 32.269 32.269 32.696 -0.427 RESID 138 (I): N 122.521 122.521 120.261 2.260 RESID 138 (I): HA 4.148 4.148 4.087 0.061 RESID 138 (I): CA 60.916 60.916 60.674 0.242 RESID 138 (I): CB 36.234 36.234 38.925 -2.691 RESID 138 (I): H 8.603 8.603 8.104 0.499 RESID 139 (I): N 126.683 126.683 125.694 0.989 RESID 139 (I): HA 3.927 3.927 3.811 0.116 RESID 139 (I): CA 58.700 58.700 58.537 0.163 RESID 139 (I): CB 39.345 39.345 41.096 -1.751 RESID 139 (I): H 6.514 6.514 7.983 -1.469 RESID 140 (H): N 121.997 121.997 120.105 1.892 RESID 140 (H): HA 4.918 4.918 4.409 0.509 RESID 140 (H): CA 54.065 54.065 55.713 -1.648 RESID 140 (H): CB 29.466 29.466 28.357 1.109 RESID 140 (H): H 8.203 8.203 7.425 0.778 RESID 141 (F): N 124.334 124.334 122.953 1.381 RESID 141 (F): HA 4.348 4.348 4.593 -0.245 RESID 141 (F): CA 59.251 59.251 57.767 1.484 RESID 141 (F): CB 41.448 41.448 40.025 1.423 RESID 141 (F): H 10.160 10.160 8.310 1.850 RESID 142 (G): N 108.368 108.368 106.409 1.959 RESID 142 (G): CA 45.516 45.516 45.029 0.487 RESID 142 (G): H 8.984 8.984 8.157 0.827 RESID 143 (S): N 111.819 111.819 115.171 -3.352 RESID 143 (S): HA 4.810 4.810 4.587 0.223 RESID 143 (S): CA 56.498 56.498 56.747 -0.249 RESID 143 (S): CB 65.964 65.964 64.778 1.186 RESID 143 (S): H 7.334 7.334 7.775 -0.441 RESID 144 (D): N 124.249 124.249 121.961 2.288 RESID 144 (D): HA 4.500 4.500 4.798 -0.298 RESID 144 (D): CA 57.493 57.493 56.482 1.011 RESID 144 (D): CB 40.664 40.664 40.721 -0.057 RESID 144 (D): H 9.014 9.014 8.766 0.248 RESID 145 (Y): N 118.991 118.991 116.372 2.619 RESID 145 (Y): HA 4.196 4.196 4.625 -0.428 RESID 145 (Y): CA 61.351 61.351 59.251 2.100 RESID 145 (Y): CB 38.075 38.075 37.634 0.441 RESID 145 (Y): H 8.551 8.551 7.568 0.983 RESID 146 (E): N 119.217 119.217 120.545 -1.328 RESID 146 (E): HA 3.563 3.563 4.486 -0.923 RESID 146 (E): CA 59.921 59.921 59.332 0.589 RESID 146 (E): CB 30.297 30.297 30.012 0.285 RESID 146 (E): H 7.741 7.741 7.462 0.279 RESID 147 (D): N 119.565 119.565 118.696 0.869 RESID 147 (D): HA 4.498 4.498 4.689 -0.191 RESID 147 (D): CA 58.185 58.185 57.178 1.007 RESID 147 (D): CB 40.598 40.598 40.770 -0.172 RESID 147 (D): H 8.139 8.139 8.239 -0.100 RESID 148 (R): N 120.296 120.296 118.771 1.525 RESID 148 (R): HA 4.004 4.004 4.109 -0.105 RESID 148 (R): CA 59.393 59.393 58.688 0.706 RESID 148 (R): CB 29.910 29.910 29.849 0.062 RESID 148 (R): H 8.181 8.181 7.737 0.444 RESID 149 (Y): N 121.152 121.152 121.080 0.072 RESID 149 (Y): HA 3.819 3.819 4.289 -0.470 RESID 149 (Y): CA 62.195 62.195 59.581 2.614 RESID 149 (Y): CB 37.808 37.808 38.406 -0.598 RESID 149 (Y): H 8.333 8.333 7.557 0.776 RESID 150 (Y): N 120.365 120.365 121.366 -1.001 RESID 150 (Y): HA 4.122 4.122 3.420 0.702 RESID 150 (Y): CA 62.969 62.969 60.715 2.255 RESID 150 (Y): CB 38.207 38.207 37.850 0.357 RESID 150 (Y): H 8.942 8.942 7.918 1.024 RESID 151 (R): N 117.982 117.982 116.343 1.639 RESID 151 (R): HA 3.938 3.938 3.408 0.530 RESID 151 (R): CA 59.940 59.940 58.400 1.540 RESID 151 (R): CB 29.731 29.731 29.588 0.143 RESID 151 (R): H 7.938 7.938 7.463 0.475 RESID 152 (E): N 116.389 116.389 118.510 -2.121 RESID 152 (E): HA 4.059 4.059 4.137 -0.078 RESID 152 (E): CA 57.990 57.990 59.246 -1.256 RESID 152 (E): CB 29.915 29.915 29.579 0.336 RESID 152 (E): H 8.068 8.068 7.971 0.097 RESID 153 (N): N 114.690 114.690 115.883 -1.193 RESID 153 (N): HA 4.406 4.406 4.448 -0.042 RESID 153 (N): CA 54.814 54.814 53.958 0.856 RESID 153 (N): CB 41.178 41.178 37.998 3.180 RESID 153 (N): H 7.525 7.525 7.347 0.178 RESID 154 (M): N 119.058 119.058 121.653 -2.595 RESID 154 (M): HA 3.417 3.417 3.470 -0.053 RESID 154 (M): CA 59.193 59.193 58.536 0.657 RESID 154 (M): CB 30.258 30.258 31.717 -1.459 RESID 154 (M): H 7.993 7.993 7.195 0.798 RESID 155 (H): N 116.083 116.083 116.800 -0.717 RESID 155 (H): HA 4.208 4.208 4.212 -0.004 RESID 155 (H): CA 57.382 57.382 59.300 -1.918 RESID 155 (H): CB 28.955 28.955 29.302 -0.347 RESID 155 (H): H 7.988 7.988 7.517 0.471 RESID 156 (R): N 118.993 118.993 117.175 1.818 RESID 156 (R): HA 4.133 4.133 4.304 -0.171 RESID 156 (R): CA 56.135 56.135 57.268 -1.133 RESID 156 (R): CB 30.521 30.521 30.502 0.019 RESID 156 (R): H 7.488 7.488 7.509 -0.021 RESID 157 (Y): N 121.321 121.321 119.514 1.807 RESID 157 (Y): HA 4.991 4.991 4.865 0.126 RESID 157 (Y): CA 52.644 52.644 54.025 -1.381 RESID 157 (Y): CB 34.873 34.873 37.659 -2.786 RESID 157 (Y): H 7.433 7.433 7.447 -0.014 RESID 158 (P): HA 4.338 4.338 4.475 -0.137 RESID 158 (P): CA 63.651 63.651 62.751 0.900 RESID 158 (P): CB 32.005 32.005 33.206 -1.201 RESID 159 (N): N 116.696 116.696 116.608 0.088 RESID 159 (N): HA 4.690 4.690 4.704 -0.014 RESID 159 (N): CA 51.997 51.997 53.127 -1.129 RESID 159 (N): CB 38.375 38.375 39.605 -1.230 RESID 159 (N): H 8.673 8.673 8.636 0.037 RESID 160 (Q): N 114.313 114.313 117.714 -3.401 RESID 160 (Q): HA 4.523 4.523 4.729 -0.206 RESID 160 (Q): CA 54.286 54.286 54.497 -0.211 RESID 160 (Q): CB 32.975 32.975 33.109 -0.134 RESID 160 (Q): H 7.319 7.319 7.691 -0.372 RESID 161 (V): N 112.569 112.569 115.501 -2.932 RESID 161 (V): HA 4.927 4.927 4.500 0.427 RESID 161 (V): CA 58.651 58.651 61.132 -2.481 RESID 161 (V): CB 33.812 33.812 33.973 -0.161 RESID 161 (V): H 8.477 8.477 8.261 0.216 RESID 162 (Y): N 121.525 121.525 125.717 -4.192 RESID 162 (Y): HA 5.507 5.507 5.455 0.052 RESID 162 (Y): CA 57.133 57.133 56.196 0.937 RESID 162 (Y): CB 41.970 41.970 40.842 1.128 RESID 162 (Y): H 8.490 8.490 8.559 -0.069 RESID 163 (Y): N 111.081 111.081 120.795 -9.714 RESID 163 (Y): HA 4.758 4.758 5.208 -0.450 RESID 163 (Y): CA 55.367 55.367 56.660 -1.293 RESID 163 (Y): CB 40.401 40.401 40.319 0.082 RESID 163 (Y): H 8.593 8.593 8.736 -0.143 RESID 165 (P): HA 4.490 4.490 4.495 -0.005 RESID 165 (P): CA 62.967 62.967 62.741 0.226 RESID 165 (P): CB 32.372 32.372 32.226 0.146 RESID 166 (M): N 121.408 121.408 115.232 6.176 RESID 166 (M): HA 4.438 4.438 3.841 0.597 RESID 166 (M): CA 57.081 57.081 56.050 1.031 RESID 166 (M): CB 32.165 32.165 31.366 0.799 RESID 166 (M): H 9.013 9.013 8.606 0.407 RESID 167 (D): N 119.933 119.933 119.476 0.457 RESID 167 (D): HA 4.754 4.754 4.691 0.063 RESID 167 (D): CA 52.485 52.485 53.798 -1.313 RESID 167 (D): CB 38.802 38.802 41.023 -2.221 RESID 167 (D): H 8.176 8.176 8.359 -0.183 RESID 168 (E): N 116.934 116.934 117.527 -0.593 RESID 168 (E): HA 4.308 4.308 4.441 -0.133 RESID 168 (E): CA 58.638 58.638 54.326 4.312 RESID 168 (E): CB 29.185 29.185 31.683 -2.498 RESID 168 (E): H 8.332 8.332 7.442 0.890 RESID 170 (S): N 116.603 116.603 114.780 1.823 RESID 170 (S): HA 4.374 4.374 4.360 0.014 RESID 170 (S): CA 58.475 58.475 58.504 -0.029 RESID 170 (S): CB 63.677 63.677 61.530 2.147 RESID 170 (S): H 8.560 8.560 8.551 0.009 RESID 172 (Q): N 120.404 120.404 117.146 3.258 RESID 172 (Q): HA 4.750 4.750 4.476 0.274 RESID 172 (Q): CA 59.899 59.899 54.594 5.305 RESID 172 (Q): CB 29.023 29.023 32.516 -3.493 RESID 172 (Q): H 8.635 8.635 8.179 0.456 RESID 173 (N): N 116.470 116.470 120.138 -3.668 RESID 173 (N): HA 4.237 4.237 4.156 0.081 RESID 173 (N): CA 56.470 56.470 56.257 0.213 RESID 173 (N): CB 37.812 37.812 38.428 -0.616 RESID 173 (N): H 8.352 8.352 8.878 -0.526 RESID 174 (N): N 118.500 118.500 118.969 -0.469 RESID 174 (N): HA 4.534 4.534 4.237 0.297 RESID 174 (N): CA 55.905 55.905 55.095 0.810 RESID 174 (N): CB 37.760 37.760 38.247 -0.487 RESID 174 (N): H 8.602 8.602 8.151 0.451 RESID 175 (F): CB 39.641 39.641 37.971 1.670 RESID 176 (V): N 120.134 120.134 120.927 -0.793 RESID 176 (V): HA 3.564 3.564 2.649 0.915 RESID 176 (V): CA 67.737 67.737 65.729 2.008 RESID 176 (V): CB 31.951 31.951 30.796 1.155 RESID 176 (V): H 9.002 9.002 7.119 1.883 RESID 177 (H): N 117.217 117.217 118.396 -1.179 RESID 177 (H): HA 4.304 4.304 4.084 0.220 RESID 177 (H): CA 59.781 59.781 58.888 0.893 RESID 177 (H): CB 28.264 28.264 29.780 -1.516 RESID 177 (H): H 8.330 8.330 7.773 0.557 RESID 178 (D): N 118.497 118.497 118.055 0.442 RESID 178 (D): HA 4.500 4.500 4.489 0.011 RESID 178 (D): CA 57.423 57.423 56.451 0.972 RESID 178 (D): CB 41.792 41.792 40.557 1.235 RESID 178 (D): H 7.696 7.696 7.923 -0.227 RESID 179 (C): N 119.012 119.012 120.335 -1.323 RESID 179 (C): HA 4.753 4.753 4.309 0.444 RESID 179 (C): CA 58.466 58.466 62.492 -4.026 RESID 179 (C): CB 40.758 40.758 25.581 15.177 RESID 179 (C): H 8.037 8.037 7.842 0.195 RESID 180 (V): N 125.063 125.063 120.708 4.355 RESID 180 (V): HA 3.667 3.667 3.637 0.030 RESID 180 (V): CA 66.293 66.293 66.818 -0.525 RESID 180 (V): CB 32.028 32.028 32.035 -0.007 RESID 180 (V): H 9.212 9.212 8.477 0.735 RESID 181 (N): N 116.153 116.153 119.059 -2.906 RESID 181 (N): HA 4.311 4.311 4.446 -0.135 RESID 181 (N): CA 56.622 56.622 56.333 0.289 RESID 181 (N): CB 38.749 38.749 38.218 0.531 RESID 181 (N): H 7.626 7.626 7.596 0.030 RESID 182 (I): N 118.637 118.637 119.982 -1.345 RESID 182 (I): HA 3.787 3.787 3.723 0.064 RESID 182 (I): CA 62.078 62.078 64.031 -1.953 RESID 182 (I): CB 36.535 36.535 36.665 -0.130 RESID 182 (I): H 8.610 8.610 8.357 0.253 RESID 183 (T): N 118.229 118.229 117.758 0.471 RESID 183 (T): HA 4.097 4.097 4.025 0.072 RESID 183 (T): CA 68.834 68.834 67.329 1.505 RESID 183 (T): CB 68.258 68.258 68.783 -0.525 RESID 183 (T): H 8.140 8.140 8.201 -0.061 RESID 184 (I): N 120.906 120.906 121.156 -0.250 RESID 184 (I): HA 3.666 3.666 3.928 -0.262 RESID 184 (I): CA 66.259 66.259 63.014 3.244 RESID 184 (I): CB 36.824 36.824 38.017 -1.193 RESID 184 (I): H 8.450 8.450 7.760 0.690 RESID 185 (K): N 123.208 123.208 121.482 1.726 RESID 185 (K): HA 4.067 4.067 3.840 0.227 RESID 185 (K): CA 59.987 59.987 60.252 -0.265 RESID 185 (K): CB 32.119 32.119 32.173 -0.055 RESID 185 (K): H 8.067 8.067 8.442 -0.375 RESID 186 (Q): N 116.879 116.879 118.119 -1.240 RESID 186 (Q): HA 4.059 4.059 3.991 0.068 RESID 186 (Q): CA 58.010 58.010 59.033 -1.023 RESID 186 (Q): CB 27.982 27.982 28.178 -0.196 RESID 186 (Q): H 8.493 8.493 8.485 0.008 RESID 187 (H): N 119.676 119.676 121.328 -1.652 RESID 187 (H): HA 4.579 4.579 4.427 0.152 RESID 187 (H): CA 59.465 59.465 59.558 -0.093 RESID 187 (H): CB 31.628 31.628 29.696 1.932 RESID 187 (H): H 8.435 8.435 7.593 0.843 RESID 188 (T): N 114.500 114.500 115.985 -1.485 RESID 188 (T): HA 4.090 4.090 3.799 0.291 RESID 188 (T): CA 66.210 66.210 65.693 0.517 RESID 188 (T): CB 68.800 68.800 68.439 0.361 RESID 188 (T): H 8.440 8.440 8.362 0.078 RESID 189 (V): N 122.934 122.934 121.207 1.727 RESID 189 (V): HA 3.838 3.838 3.758 0.080 RESID 189 (V): CA 65.832 65.832 65.491 0.341 RESID 189 (V): CB 31.897 31.897 31.623 0.274 RESID 189 (V): H 8.057 8.057 8.040 0.017 RESID 190 (T): N 115.101 115.101 112.905 2.196 RESID 190 (T): HA 4.140 4.140 4.014 0.126 RESID 190 (T): CA 64.907 64.907 66.400 -1.494 RESID 190 (T): CB 69.041 69.041 68.510 0.532 RESID 190 (T): H 8.131 8.131 7.804 0.327 RESID 191 (T): N 114.546 114.546 119.171 -4.625 RESID 191 (T): HA 4.092 4.092 3.816 0.276 RESID 191 (T): CA 64.801 64.801 67.728 -2.927 RESID 191 (T): CB 69.145 69.145 68.241 0.904 RESID 191 (T): H 8.011 8.011 7.831 0.180 RESID 192 (T): N 117.876 117.876 113.488 4.388 RESID 192 (T): HA 4.373 4.373 4.697 -0.324 RESID 192 (T): CA 64.935 64.935 64.801 0.134 RESID 192 (T): CB 69.043 69.043 68.656 0.387 RESID 192 (T): H 8.224 8.224 7.576 0.648 RESID 193 (T): N 116.232 116.232 118.605 -2.373 RESID 193 (T): HA 4.204 4.204 4.114 0.090 RESID 193 (T): CA 64.311 64.311 65.881 -1.570 RESID 193 (T): CB 68.981 68.981 68.677 0.304 RESID 193 (T): H 7.805 7.805 7.848 -0.043 RESID 194 (K): N 119.843 119.843 118.712 1.131 RESID 194 (K): HA 4.384 4.384 4.414 -0.030 RESID 194 (K): CA 56.220 56.220 55.305 0.915 RESID 194 (K): CB 32.527 32.527 32.515 0.012 RESID 194 (K): H 7.504 7.504 7.658 -0.154 RESID 195 (G): N 107.946 107.946 107.928 0.018 RESID 195 (G): CA 45.431 45.431 45.217 0.214 RESID 195 (G): H 7.924 7.924 7.638 0.286 RESID 196 (E): N 120.063 120.063 119.913 0.150 RESID 196 (E): HA 4.255 4.255 4.719 -0.464 RESID 196 (E): CA 55.597 55.597 54.530 1.067 RESID 196 (E): CB 31.073 31.073 32.913 -1.840 RESID 196 (E): H 7.465 7.465 8.267 -0.802 RESID 197 (N): N 119.350 119.350 118.564 0.786 RESID 197 (N): HA 4.657 4.657 5.056 -0.399 RESID 197 (N): CA 52.673 52.673 53.346 -0.673 RESID 197 (N): CB 40.827 40.827 40.020 0.807 RESID 197 (N): H 8.458 8.458 8.602 -0.144 RESID 198 (F): N 121.688 121.688 120.545 1.143 RESID 198 (F): HA 5.317 5.317 4.858 0.459 RESID 198 (F): CA 56.571 56.571 56.445 0.126 RESID 198 (F): CB 40.093 40.093 42.547 -2.454 RESID 198 (F): H 8.709 8.709 8.504 0.205 RESID 199 (T): N 115.904 115.904 115.426 0.478 RESID 199 (T): HA 4.624 4.624 4.545 0.079 RESID 199 (T): CA 60.343 60.343 61.141 -0.798 RESID 199 (T): CB 72.033 72.033 70.434 1.599 RESID 199 (T): H 9.547 9.547 8.603 0.944 RESID 200 (E): N 119.988 119.988 121.492 -1.504 RESID 200 (E): HA 4.067 4.067 3.991 0.076 RESID 200 (E): CA 60.027 60.027 59.908 0.119 RESID 200 (E): CB 28.976 28.976 28.799 0.177 RESID 200 (E): H 9.132 9.132 8.918 0.214 RESID 201 (T): N 116.221 116.221 116.261 -0.040 RESID 201 (T): HA 3.796 3.796 4.076 -0.280 RESID 201 (T): CA 66.781 66.781 66.472 0.309 RESID 201 (T): CB 68.581 68.581 68.484 0.097 RESID 201 (T): H 7.934 7.934 8.109 -0.175 RESID 202 (D): N 120.001 120.001 122.897 -2.896 RESID 202 (D): HA 4.598 4.598 4.583 0.015 RESID 202 (D): CA 57.984 57.984 58.201 -0.217 RESID 202 (D): CB 41.756 41.756 41.141 0.615 RESID 202 (D): H 7.503 7.503 8.196 -0.693 RESID 203 (V): N 119.529 119.529 119.329 0.200 RESID 203 (V): HA 3.279 3.279 3.637 -0.358 RESID 203 (V): CA 67.817 67.817 65.970 1.847 RESID 203 (V): CB 31.528 31.528 31.218 0.310 RESID 203 (V): H 8.209 8.209 7.760 0.449 RESID 204 (K): N 119.051 119.051 120.349 -1.298 RESID 204 (K): HA 4.082 4.082 4.297 -0.215 RESID 204 (K): CA 59.268 59.268 59.377 -0.109 RESID 204 (K): CB 31.979 31.979 32.650 -0.671 RESID 204 (K): H 7.714 7.714 8.189 -0.475 RESID 205 (M): N 118.581 118.581 116.178 2.403 RESID 205 (M): HA 4.167 4.167 4.492 -0.325 RESID 205 (M): CA 59.984 59.984 58.637 1.347 RESID 205 (M): CB 32.933 32.933 32.932 0.001 RESID 205 (M): H 8.182 8.182 8.278 -0.096 RESID 206 (M): N 118.259 118.259 118.300 -0.041 RESID 206 (M): HA 3.561 3.561 4.167 -0.606 RESID 206 (M): CA 59.967 59.967 58.384 1.583 RESID 206 (M): CB 33.824 33.824 31.693 2.131 RESID 206 (M): H 8.691 8.691 7.767 0.924 RESID 207 (E): N 118.878 118.878 120.189 -1.311 RESID 207 (E): HA 3.658 3.658 3.906 -0.248 RESID 207 (E): CA 60.702 60.702 59.483 1.219 RESID 207 (E): CB 29.000 29.000 29.262 -0.262 RESID 207 (E): H 8.544 8.544 8.073 0.471 RESID 208 (R): N 116.694 116.694 117.828 -1.134 RESID 208 (R): HA 4.228 4.228 4.053 0.175 RESID 208 (R): CA 58.554 58.554 58.620 -0.066 RESID 208 (R): CB 30.136 30.136 29.905 0.231 RESID 208 (R): H 7.289 7.289 7.736 -0.447 RESID 209 (V): N 119.035 119.035 115.185 3.850 RESID 209 (V): HA 3.837 3.837 4.011 -0.174 RESID 209 (V): CA 65.766 65.766 65.233 0.533 RESID 209 (V): CB 32.213 32.213 32.206 0.007 RESID 209 (V): H 8.279 8.279 7.369 0.910 RESID 210 (V): N 121.668 121.668 116.712 4.956 RESID 210 (V): HA 3.597 3.597 3.769 -0.172 RESID 210 (V): CA 66.639 66.639 65.874 0.765 RESID 210 (V): CB 31.097 31.097 31.227 -0.130 RESID 210 (V): H 9.183 9.183 7.696 1.487 RESID 211 (E): N 120.770 120.770 120.729 0.041 RESID 211 (E): HA 3.603 3.603 3.867 -0.264 RESID 211 (E): CA 61.132 61.132 60.137 0.995 RESID 211 (E): CB 29.153 29.153 29.273 -0.120 RESID 211 (E): H 8.041 8.041 7.691 0.350 RESID 212 (Q): N 114.580 114.580 117.206 -2.626 RESID 212 (Q): HA 3.662 3.662 4.121 -0.459 RESID 212 (Q): CA 58.509 58.509 57.632 0.877 RESID 212 (Q): CB 27.824 27.824 28.243 -0.419 RESID 212 (Q): H 7.096 7.096 7.814 -0.718 RESID 213 (M): N 119.748 119.748 120.790 -1.042 RESID 213 (M): HA 4.167 4.167 4.242 -0.075 RESID 213 (M): CA 59.928 59.928 59.111 0.817 RESID 213 (M): CB 34.529 34.529 32.706 1.823 RESID 213 (M): H 8.145 8.145 7.715 0.430 RESID 214 (C): N 119.538 119.538 119.323 0.215 RESID 214 (C): HA 4.427 4.427 4.208 0.219 RESID 214 (C): CA 59.838 59.838 62.245 -2.407 RESID 214 (C): CB 41.798 41.798 25.656 16.142 RESID 214 (C): H 9.275 9.275 8.072 1.203 RESID 215 (I): N 123.982 123.982 120.999 2.983 RESID 215 (I): HA 3.579 3.579 3.830 -0.251 RESID 215 (I): CA 66.649 66.649 65.508 1.141 RESID 215 (I): CB 38.152 38.152 37.755 0.397 RESID 215 (I): H 8.434 8.434 7.803 0.631 RESID 216 (T): N 118.728 118.728 116.225 2.503 RESID 216 (T): HA 3.835 3.835 3.951 -0.116 RESID 216 (T): CA 67.425 67.425 66.961 0.464 RESID 216 (T): CB 68.035 68.035 68.193 -0.158 RESID 216 (T): H 8.097 8.097 7.940 0.157 RESID 217 (Q): N 122.368 122.368 120.528 1.840 RESID 217 (Q): HA 3.662 3.662 4.150 -0.488 RESID 217 (Q): CA 58.462 58.462 58.523 -0.060 RESID 217 (Q): CB 28.075 28.075 28.395 -0.320 RESID 217 (Q): H 8.637 8.637 7.664 0.973 RESID 218 (Y): N 121.512 121.512 122.894 -1.382 RESID 218 (Y): HA 2.929 2.929 4.044 -1.115 RESID 218 (Y): CA 61.904 61.904 60.625 1.279 RESID 218 (Y): CB 37.075 37.075 38.326 -1.251 RESID 218 (Y): H 8.705 8.705 8.918 -0.213 RESID 219 (K): N 120.801 120.801 116.911 3.890 RESID 219 (K): HA 3.667 3.667 3.583 0.084 RESID 219 (K): CA 60.001 60.001 57.914 2.087 RESID 219 (K): CB 31.732 31.732 31.503 0.229 RESID 219 (K): H 8.232 8.232 8.396 -0.164 RESID 220 (R): HA 3.978 3.978 3.981 -0.003 RESID 220 (R): CA 59.013 59.013 58.851 0.162 RESID 220 (R): CB 30.028 30.028 29.972 0.056 RESID 221 (E): N 119.690 119.690 118.205 1.485 RESID 221 (E): HA 4.035 4.035 4.151 -0.116 RESID 221 (E): CA 58.006 58.006 58.062 -0.056 RESID 221 (E): CB 29.270 29.270 28.865 0.405 RESID 221 (E): H 8.521 8.521 8.046 0.475 RESID 222 (S): N 115.963 115.963 116.293 -0.330 RESID 222 (S): HA 3.884 3.884 3.849 0.035 RESID 222 (S): CA 61.500 61.500 61.715 -0.215 RESID 222 (S): CB 62.207 62.207 61.866 0.341 RESID 222 (S): H 8.543 8.543 8.353 0.190 RESID 223 (Q): N 120.695 120.695 120.140 0.555 RESID 223 (Q): HA 4.152 4.152 3.722 0.430 RESID 223 (Q): CA 58.646 58.646 58.264 0.382 RESID 223 (Q): CB 28.299 28.299 28.334 -0.035 RESID 223 (Q): H 7.486 7.486 7.343 0.143 RESID 224 (A): N 120.905 120.905 121.478 -0.573 RESID 224 (A): HA 4.169 4.169 4.092 0.077 RESID 224 (A): CA 54.404 54.404 54.486 -0.082 RESID 224 (A): CB 18.233 18.233 18.111 0.122 RESID 224 (A): H 7.497 7.497 7.355 0.142 RESID 225 (Y): N 119.969 119.969 121.040 -1.071 RESID 225 (Y): HA 4.080 4.080 4.102 -0.022 RESID 225 (Y): CA 61.060 61.060 61.101 -0.041 RESID 225 (Y): CB 39.008 39.008 38.369 0.639 RESID 225 (Y): H 8.215 8.215 7.830 0.385 RESID 226 (Y): N 117.988 117.988 116.779 1.209 RESID 226 (Y): HA 4.319 4.319 3.908 0.411 RESID 226 (Y): CA 59.543 59.543 58.817 0.726 RESID 226 (Y): CB 37.769 37.769 36.641 1.128 RESID 226 (Y): H 8.022 8.022 8.408 -0.386 RESID 227 (Q): N 118.911 118.911 118.664 0.247 RESID 227 (Q): HA 4.189 4.189 4.060 0.129 RESID 227 (Q): CA 57.002 57.002 58.103 -1.101 RESID 227 (Q): CB 28.740 28.740 27.688 1.052 RESID 227 (Q): H 7.838 7.838 7.666 0.172 RESID 228 (R): N 119.910 119.910 119.474 0.436 RESID 228 (R): HA 4.207 4.207 4.186 0.021 RESID 228 (R): CA 57.338 57.338 57.849 -0.511 RESID 228 (R): CB 30.390 30.390 30.137 0.253 RESID 228 (R): H 7.862 7.862 7.787 0.075 RESID 229 (G): N 108.627 108.627 105.220 3.407 RESID 229 (G): CA 45.477 45.477 45.314 0.163 RESID 229 (G): H 8.092 8.092 7.741 0.351 RESID 230 (S): N 115.141 115.141 115.084 0.057 RESID 230 (S): HA 4.330 4.330 4.651 -0.321 RESID 230 (S): CA 58.650 58.650 58.019 0.631 RESID 230 (S): CB 63.641 63.641 63.974 -0.333 RESID 230 (S): H 8.050 8.050 7.774 0.276 N HA C CA CB H RESID 92 (G): 0.815 ----- ----- -0.139 ----- -0.160 RESID 93 (G): 1.896 ----- ----- 0.184 ----- 0.803 RESID 94 (G): 1.790 ----- ----- -0.730 ----- -0.115 RESID 95 (T): -1.498 0.107 ----- -0.220 3.288 -0.003 RESID 96 (H): 1.355 -0.105 ----- -0.227 -1.452 0.801 RESID 97 (S): 1.240 -0.309 ----- 0.359 -1.077 -0.216 RESID 98 (Q): 0.950 -0.529 ----- 0.314 -2.452 -0.522 RESID 99 (W): -3.128 -0.409 ----- -0.093 -1.504 -0.665 RESID 100 (N): -1.266 0.250 ----- 1.177 -1.521 0.371 RESID 101 (K): 2.713 0.535 ----- -0.300 0.537 -0.151 RESID 102 (P): ----- 0.014 ----- 0.512 -0.421 ----- RESID 103 (S): 2.754 0.128 ----- -0.597 -0.018 0.145 RESID 104 (K): 3.521 -0.158 ----- 0.046 -0.534 -0.307 RESID 105 (P): ----- -0.061 ----- 0.315 -0.480 ----- RESID 106 (K): 1.593 -0.193 ----- 0.399 -0.123 0.166 RESID 107 (T): 1.544 -0.115 ----- -0.471 0.655 -0.562 RESID 108 (N): 0.956 0.015 ----- -0.756 1.179 0.200 RESID 109 (M): 3.252 -0.189 ----- -0.557 1.544 0.423 RESID 110 (K): 3.611 0.191 ----- -0.898 0.227 0.056 RESID 111 (H): 4.432 -0.133 ----- 0.175 -2.670 0.691 RESID 112 (M): -0.511 -0.326 ----- 0.205 0.145 -0.383 RESID 113 (A): 4.137 0.196 ----- -0.290 1.706 -0.013 RESID 114 (G): 1.490 ----- ----- 0.474 ----- -0.089 RESID 115 (A): 0.286 0.029 ----- -0.112 -0.478 -0.023 RESID 116 (A): 2.215 -0.222 ----- 1.129 -1.597 0.551 RESID 117 (A): 0.253 -0.385 ----- -0.032 0.241 -0.175 RESID 118 (A): -2.660 -0.126 ----- 0.514 -1.104 0.337 RESID 119 (G): -1.730 ----- ----- -0.632 ----- -0.279 RESID 120 (A): -3.546 0.045 ----- 0.186 0.558 0.249 RESID 121 (V): 3.388 0.372 ----- -0.356 2.904 -0.351 RESID 122 (V): 3.448 0.159 ----- -1.321 0.356 0.830 RESID 123 (G): 0.884 ----- ----- 0.324 ----- -0.253 RESID 124 (G): 0.411 ----- ----- 0.322 ----- -0.140 RESID 125 (L): 0.207 0.093 ----- -1.231 0.423 0.447 RESID 126 (G): 2.662 ----- ----- 0.553 ----- 0.057 RESID 127 (G): -0.216 ----- ----- -0.435 ----- 0.417 RESID 128 (Y): -3.582 -0.116 ----- 1.188 -1.136 -0.439 RESID 129 (M): 4.366 -0.176 ----- 0.056 -2.645 0.357 RESID 130 (L): 4.746 -0.968 ----- 0.510 -2.345 -0.121 RESID 131 (G): 6.372 ----- ----- -0.255 ----- 0.788 RESID 132 (S): -3.667 0.015 ----- -0.554 0.452 0.041 RESID 133 (A): 1.872 -0.167 ----- 0.999 -2.334 0.592 RESID 134 (M): -1.092 -0.176 ----- -0.156 0.632 -0.051 RESID 135 (S): 1.220 -0.312 ----- 0.026 -1.067 0.077 RESID 136 (R): 1.672 -0.368 ----- 0.975 -0.686 0.013 RESID 137 (P): ----- -0.165 ----- -0.336 -0.427 ----- RESID 138 (I): 2.260 0.061 ----- 0.242 -2.691 0.499 RESID 139 (I): 0.989 0.116 ----- 0.163 -1.751 -1.469 RESID 140 (H): 1.892 0.509 ----- -1.648 1.109 0.778 RESID 141 (F): 1.381 -0.245 ----- 1.484 1.423 1.850 RESID 142 (G): 1.959 ----- ----- 0.487 ----- 0.827 RESID 143 (S): -3.352 0.223 ----- -0.249 1.186 -0.441 RESID 144 (D): 2.288 -0.298 ----- 1.011 -0.057 0.248 RESID 145 (Y): 2.619 -0.428 ----- 2.100 0.441 0.983 RESID 146 (E): -1.328 -0.923 ----- 0.589 0.285 0.279 RESID 147 (D): 0.869 -0.191 ----- 1.007 -0.172 -0.100 RESID 148 (R): 1.525 -0.105 ----- 0.706 0.062 0.444 RESID 149 (Y): 0.072 -0.470 ----- 2.614 -0.598 0.776 RESID 150 (Y): -1.001 0.702 ----- 2.255 0.357 1.024 RESID 151 (R): 1.639 0.530 ----- 1.540 0.143 0.475 RESID 152 (E): -2.121 -0.078 ----- -1.256 0.336 0.097 RESID 153 (N): -1.193 -0.042 ----- 0.856 3.180 0.178 RESID 154 (M): -2.595 -0.053 ----- 0.657 -1.459 0.798 RESID 155 (H): -0.717 -0.004 ----- -1.918 -0.347 0.471 RESID 156 (R): 1.818 -0.171 ----- -1.133 0.019 -0.021 RESID 157 (Y): 1.807 0.126 ----- -1.381 -2.786 -0.014 RESID 158 (P): ----- -0.137 ----- 0.900 -1.201 ----- RESID 159 (N): 0.088 -0.014 ----- -1.129 -1.230 0.037 RESID 160 (Q): -3.401 -0.206 ----- -0.211 -0.134 -0.372 RESID 161 (V): -2.932 0.427 ----- -2.481 -0.161 0.216 RESID 162 (Y): -4.192 0.052 ----- 0.937 1.128 -0.069 RESID 163 (Y): -9.714 -0.450 ----- -1.293 0.082 -0.143 RESID 165 (P): ----- -0.005 ----- 0.226 0.146 ----- RESID 166 (M): 6.176 0.597 ----- 1.031 0.799 0.407 RESID 167 (D): 0.457 0.063 ----- -1.313 -2.221 -0.183 RESID 168 (E): -0.593 -0.133 ----- 4.312 -2.498 0.890 RESID 170 (S): 1.823 0.014 ----- -0.029 2.147 0.009 RESID 172 (Q): 3.258 0.274 ----- 5.305 -3.493 0.456 RESID 173 (N): -3.668 0.081 ----- 0.213 -0.616 -0.526 RESID 174 (N): -0.469 0.297 ----- 0.810 -0.487 0.451 RESID 175 (F): ----- ----- ----- ----- 1.670 ----- RESID 176 (V): -0.793 0.915 ----- 2.008 1.155 1.883 RESID 177 (H): -1.179 0.220 ----- 0.893 -1.516 0.557 RESID 178 (D): 0.442 0.011 ----- 0.972 1.235 -0.227 RESID 179 (C): -1.323 0.444 ----- -4.026 15.177 0.195 RESID 180 (V): 4.355 0.030 ----- -0.525 -0.007 0.735 RESID 181 (N): -2.906 -0.135 ----- 0.289 0.531 0.030 RESID 182 (I): -1.345 0.064 ----- -1.953 -0.130 0.253 RESID 183 (T): 0.471 0.072 ----- 1.505 -0.525 -0.061 RESID 184 (I): -0.250 -0.262 ----- 3.244 -1.193 0.690 RESID 185 (K): 1.726 0.227 ----- -0.265 -0.055 -0.375 RESID 186 (Q): -1.240 0.068 ----- -1.023 -0.196 0.008 RESID 187 (H): -1.652 0.152 ----- -0.093 1.932 0.843 RESID 188 (T): -1.485 0.291 ----- 0.517 0.361 0.078 RESID 189 (V): 1.727 0.080 ----- 0.341 0.274 0.017 RESID 190 (T): 2.196 0.126 ----- -1.494 0.532 0.327 RESID 191 (T): -4.625 0.276 ----- -2.927 0.904 0.180 RESID 192 (T): 4.388 -0.324 ----- 0.134 0.387 0.648 RESID 193 (T): -2.373 0.090 ----- -1.570 0.304 -0.043 RESID 194 (K): 1.131 -0.030 ----- 0.915 0.012 -0.154 RESID 195 (G): 0.018 ----- ----- 0.214 ----- 0.286 RESID 196 (E): 0.150 -0.464 ----- 1.067 -1.840 -0.802 RESID 197 (N): 0.786 -0.399 ----- -0.673 0.807 -0.144 RESID 198 (F): 1.143 0.459 ----- 0.126 -2.454 0.205 RESID 199 (T): 0.478 0.079 ----- -0.798 1.599 0.944 RESID 200 (E): -1.504 0.076 ----- 0.119 0.177 0.214 RESID 201 (T): -0.040 -0.280 ----- 0.309 0.097 -0.175 RESID 202 (D): -2.896 0.015 ----- -0.217 0.615 -0.693 RESID 203 (V): 0.200 -0.358 ----- 1.847 0.310 0.449 RESID 204 (K): -1.298 -0.215 ----- -0.109 -0.671 -0.475 RESID 205 (M): 2.403 -0.325 ----- 1.347 0.001 -0.096 RESID 206 (M): -0.041 -0.606 ----- 1.583 2.131 0.924 RESID 207 (E): -1.311 -0.248 ----- 1.219 -0.262 0.471 RESID 208 (R): -1.134 0.175 ----- -0.066 0.231 -0.447 RESID 209 (V): 3.850 -0.174 ----- 0.533 0.007 0.910 RESID 210 (V): 4.956 -0.172 ----- 0.765 -0.130 1.487 RESID 211 (E): 0.041 -0.264 ----- 0.995 -0.120 0.350 RESID 212 (Q): -2.626 -0.459 ----- 0.877 -0.419 -0.718 RESID 213 (M): -1.042 -0.075 ----- 0.817 1.823 0.430 RESID 214 (C): 0.215 0.219 ----- -2.407 16.142 1.203 RESID 215 (I): 2.983 -0.251 ----- 1.141 0.397 0.631 RESID 216 (T): 2.503 -0.116 ----- 0.464 -0.158 0.157 RESID 217 (Q): 1.840 -0.488 ----- -0.060 -0.320 0.973 RESID 218 (Y): -1.382 -1.115 ----- 1.279 -1.251 -0.213 RESID 219 (K): 3.890 0.084 ----- 2.087 0.229 -0.164 RESID 220 (R): ----- -0.003 ----- 0.162 0.056 ----- RESID 221 (E): 1.485 -0.116 ----- -0.056 0.405 0.475 RESID 222 (S): -0.330 0.035 ----- -0.215 0.341 0.190 RESID 223 (Q): 0.555 0.430 ----- 0.382 -0.035 0.143 RESID 224 (A): -0.573 0.077 ----- -0.082 0.122 0.142 RESID 225 (Y): -1.071 -0.022 ----- -0.041 0.639 0.385 RESID 226 (Y): 1.209 0.411 ----- 0.726 1.128 -0.386 RESID 227 (Q): 0.247 0.129 ----- -1.101 1.052 0.172 RESID 228 (R): 0.436 0.021 ----- -0.511 0.253 0.075 RESID 229 (G): 3.407 ----- ----- 0.163 ----- 0.351 RESID 230 (S): 0.057 -0.321 ----- 0.631 -0.333 0.276 DATA CS_STAT_INFO N RMS: 2.458 ppm Count: 130 Average Difference: -0.459 +/- 2.424 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 149 Average Difference: 0.016 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.211 ppm Count: 136 Average Difference: -0.190 +/- 1.201 ppm DATA CS_STAT_INFO CB RMS: 2.339 ppm Count: 124 Average Difference: -0.161 +/- 2.343 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 130 Average Difference: -0.192 +/- 0.508 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 91 (Q): N 119.729 119.729 119.364 0.365 RESID 91 (Q): HA 4.407 4.407 4.379 0.028 RESID 91 (Q): CA 55.969 55.969 55.891 0.078 RESID 91 (Q): CB 29.576 29.576 29.436 0.140 RESID 91 (Q): H 8.267 8.267 8.226 0.041 RESID 92 (G): N 110.081 110.081 107.241 2.840 RESID 92 (G): CA 45.115 45.115 44.556 0.559 RESID 92 (G): H 8.515 8.515 7.827 0.688 RESID 93 (G): N 108.748 108.748 106.502 2.246 RESID 93 (G): CA 45.228 45.228 44.886 0.342 RESID 93 (G): H 8.331 8.331 8.253 0.078 RESID 94 (G): N 108.857 108.857 107.539 1.318 RESID 94 (G): CA 45.172 45.172 45.552 -0.380 RESID 94 (G): H 8.362 8.362 8.372 -0.010 RESID 95 (T): N 113.538 113.538 113.479 0.059 RESID 95 (T): HA 4.282 4.282 4.403 -0.121 RESID 95 (T): CA 61.906 61.906 62.023 -0.117 RESID 95 (T): CB 69.711 69.711 69.522 0.189 RESID 95 (T): H 8.129 8.129 8.264 -0.135 RESID 96 (H): N 121.027 121.027 117.891 3.136 RESID 96 (H): HA 4.713 4.713 4.612 0.101 RESID 96 (H): CA 55.169 55.169 55.071 0.098 RESID 96 (H): CB 29.575 29.575 30.976 -1.401 RESID 96 (H): H 8.497 8.497 7.870 0.627 RESID 97 (S): N 117.031 117.031 116.635 0.396 RESID 97 (S): HA 4.405 4.405 4.191 0.214 RESID 97 (S): CA 58.379 58.379 58.789 -0.410 RESID 97 (S): CB 63.535 63.535 62.906 0.629 RESID 97 (S): H 8.275 8.275 8.704 -0.429 RESID 98 (Q): N 122.084 122.084 121.068 1.016 RESID 98 (Q): HA 4.279 4.279 4.203 0.076 RESID 98 (Q): CA 55.970 55.970 56.790 -0.820 RESID 98 (Q): CB 29.157 29.157 28.992 0.165 RESID 98 (Q): H 8.462 8.462 8.196 0.266 RESID 99 (W): N 121.630 121.630 129.436 -7.806 RESID 99 (W): HA 4.676 4.676 4.618 0.058 RESID 99 (W): CA 57.046 57.046 57.684 -0.638 RESID 99 (W): CB 29.440 29.440 30.558 -1.118 RESID 99 (W): H 8.086 8.086 8.433 -0.347 RESID 100 (N): N 120.591 120.591 123.472 -2.881 RESID 100 (N): HA 4.602 4.602 4.233 0.369 RESID 100 (N): CA 52.675 52.675 51.829 0.846 RESID 100 (N): CB 38.781 38.781 38.895 -0.114 RESID 100 (N): H 8.095 8.095 7.899 0.196 RESID 101 (K): N 122.656 122.656 118.311 4.345 RESID 101 (K): HA 4.435 4.435 3.658 0.777 RESID 101 (K): CA 54.139 54.139 56.111 -1.972 RESID 101 (K): CB 32.474 32.474 31.404 1.069 RESID 101 (K): H 7.985 7.985 5.683 2.302 RESID 102 (P): HA 4.425 4.425 4.415 0.010 RESID 102 (P): CA 63.065 63.065 63.559 -0.495 RESID 102 (P): CB 32.056 32.056 32.308 -0.252 RESID 103 (S): N 116.881 116.881 116.956 -0.075 RESID 103 (S): HA 4.430 4.430 4.341 0.089 RESID 103 (S): CA 57.973 57.973 58.252 -0.279 RESID 103 (S): CB 63.669 63.669 63.151 0.518 RESID 103 (S): H 8.420 8.420 7.765 0.655 RESID 104 (K): N 124.163 124.163 127.974 -3.811 RESID 104 (K): HA 4.620 4.620 4.569 0.051 RESID 104 (K): CA 54.160 54.160 54.564 -0.404 RESID 104 (K): CB 32.606 32.606 32.025 0.581 RESID 104 (K): H 8.321 8.321 8.361 -0.040 RESID 105 (P): HA 4.412 4.412 4.607 -0.195 RESID 105 (P): CA 63.012 63.012 62.355 0.657 RESID 105 (P): CB 32.152 32.152 33.024 -0.872 RESID 106 (K): N 122.072 122.072 121.554 0.518 RESID 106 (K): HA 4.338 4.338 4.317 0.021 RESID 106 (K): CA 56.299 56.299 56.147 0.152 RESID 106 (K): CB 32.928 32.928 32.286 0.642 RESID 106 (K): H 8.516 8.516 8.406 0.110 RESID 107 (T): N 115.252 115.252 117.396 -2.144 RESID 107 (T): HA 4.323 4.323 4.404 -0.081 RESID 107 (T): CA 61.523 61.523 62.041 -0.518 RESID 107 (T): CB 69.778 69.778 69.633 0.145 RESID 107 (T): H 8.133 8.133 8.200 -0.067 RESID 108 (N): N 121.344 121.344 122.123 -0.779 RESID 108 (N): HA 4.712 4.712 5.071 -0.359 RESID 108 (N): CA 53.019 53.019 52.179 0.840 RESID 108 (N): CB 38.728 38.728 41.067 -2.339 RESID 108 (N): H 8.537 8.537 8.237 0.300 RESID 109 (M): N 121.309 121.309 119.739 1.570 RESID 109 (M): HA 4.437 4.437 4.498 -0.061 RESID 109 (M): CA 55.446 55.446 55.890 -0.444 RESID 109 (M): CB 32.809 32.809 33.144 -0.335 RESID 109 (M): H 8.346 8.346 8.245 0.101 RESID 110 (K): N 122.292 122.292 125.333 -3.041 RESID 110 (K): HA 4.237 4.237 4.526 -0.289 RESID 110 (K): CA 56.394 56.394 55.931 0.463 RESID 110 (K): CB 32.923 32.923 33.275 -0.352 RESID 110 (K): H 8.300 8.300 8.399 -0.099 RESID 111 (H): N 120.193 120.193 123.552 -3.359 RESID 111 (H): HA 4.642 4.642 4.586 0.056 RESID 111 (H): CA 55.391 55.391 55.620 -0.229 RESID 111 (H): CB 29.501 29.501 30.494 -0.993 RESID 111 (H): H 8.406 8.406 8.483 -0.077 RESID 112 (M): N 122.529 122.529 123.393 -0.864 RESID 112 (M): HA 4.464 4.464 4.633 -0.169 RESID 112 (M): CA 55.125 55.125 54.356 0.769 RESID 112 (M): CB 32.930 32.930 32.904 0.027 RESID 112 (M): H 8.326 8.326 8.693 -0.367 RESID 113 (A): N 125.642 125.642 122.629 3.013 RESID 113 (A): HA 4.315 4.315 4.641 -0.326 RESID 113 (A): CA 52.521 52.521 51.812 0.709 RESID 113 (A): CB 19.181 19.181 20.083 -0.902 RESID 113 (A): H 8.370 8.370 8.384 -0.014 RESID 114 (G): N 108.473 108.473 109.119 -0.646 RESID 114 (G): CA 45.175 45.175 45.127 0.048 RESID 114 (G): H 8.373 8.373 8.673 -0.300 RESID 115 (A): N 123.872 123.872 123.312 0.560 RESID 115 (A): HA 4.316 4.316 4.603 -0.287 RESID 115 (A): CA 52.496 52.496 51.389 1.107 RESID 115 (A): CB 19.181 19.181 19.943 -0.762 RESID 115 (A): H 8.134 8.134 7.672 0.462 RESID 116 (A): N 123.172 123.172 125.593 -2.421 RESID 116 (A): HA 4.287 4.287 4.388 -0.101 RESID 116 (A): CA 52.464 52.464 51.487 0.977 RESID 116 (A): CB 19.180 19.180 17.980 1.200 RESID 116 (A): H 8.268 8.268 8.655 -0.387 RESID 117 (A): N 123.253 123.253 125.204 -1.951 RESID 117 (A): HA 4.277 4.277 4.509 -0.232 RESID 117 (A): CA 52.383 52.383 52.257 0.126 RESID 117 (A): CB 19.156 19.156 19.625 -0.469 RESID 117 (A): H 8.169 8.169 8.119 0.050 RESID 118 (A): N 123.225 123.225 123.649 -0.424 RESID 118 (A): HA 4.282 4.282 4.474 -0.192 RESID 118 (A): CA 52.469 52.469 51.542 0.927 RESID 118 (A): CB 19.129 19.129 19.877 -0.748 RESID 118 (A): H 8.204 8.204 8.209 -0.005 RESID 119 (G): N 107.906 107.906 107.703 0.203 RESID 119 (G): CA 45.089 45.089 44.915 0.174 RESID 119 (G): H 8.271 8.271 8.480 -0.209 RESID 120 (A): N 123.540 123.540 122.654 0.886 RESID 120 (A): HA 4.339 4.339 4.414 -0.075 RESID 120 (A): CA 52.282 52.282 52.153 0.129 RESID 120 (A): CB 19.432 19.432 19.737 -0.305 RESID 120 (A): H 8.039 8.039 7.481 0.558 RESID 121 (V): N 119.579 119.579 113.846 5.733 RESID 121 (V): HA 4.117 4.117 3.802 0.315 RESID 121 (V): CA 62.142 62.142 62.982 -0.840 RESID 121 (V): CB 32.673 32.673 29.871 2.802 RESID 121 (V): H 8.109 8.109 8.596 -0.487 RESID 122 (V): N 124.655 124.655 121.485 3.170 RESID 122 (V): HA 4.081 4.081 4.129 -0.048 RESID 122 (V): CA 62.430 62.430 62.603 -0.173 RESID 122 (V): CB 32.675 32.675 33.173 -0.498 RESID 122 (V): H 8.262 8.262 7.529 0.733 RESID 123 (G): N 113.165 113.165 112.797 0.368 RESID 123 (G): CA 45.264 45.264 45.408 -0.144 RESID 123 (G): H 8.528 8.528 8.712 -0.184 RESID 124 (G): N 108.440 108.440 106.436 2.004 RESID 124 (G): CA 45.264 45.264 45.549 -0.285 RESID 124 (G): H 8.245 8.245 8.157 0.088 RESID 125 (L): N 121.679 121.679 122.505 -0.826 RESID 125 (L): HA 4.340 4.340 4.802 -0.462 RESID 125 (L): CA 54.808 54.808 54.915 -0.107 RESID 125 (L): CB 42.417 42.417 43.036 -0.619 RESID 125 (L): H 8.233 8.233 7.935 0.298 RESID 126 (G): N 109.818 109.818 106.116 3.702 RESID 126 (G): CA 46.266 46.266 45.257 1.009 RESID 126 (G): H 8.511 8.511 8.480 0.031 RESID 127 (G): N 109.485 109.485 109.019 0.466 RESID 127 (G): CA 45.029 45.029 45.082 -0.053 RESID 127 (G): H 8.374 8.374 7.412 0.962 RESID 128 (Y): N 117.683 117.683 121.862 -4.179 RESID 128 (Y): HA 4.501 4.501 4.755 -0.254 RESID 128 (Y): CA 58.050 58.050 56.820 1.230 RESID 128 (Y): CB 40.362 40.362 41.765 -1.403 RESID 128 (Y): H 7.746 7.746 8.190 -0.444 RESID 129 (M): N 120.902 120.902 116.290 4.612 RESID 129 (M): HA 4.534 4.534 4.687 -0.153 RESID 129 (M): CA 53.516 53.516 53.526 -0.010 RESID 129 (M): CB 34.851 34.851 36.687 -1.836 RESID 129 (M): H 9.005 9.005 8.773 0.232 RESID 130 (L): N 121.514 121.514 113.876 7.638 RESID 130 (L): HA 4.464 4.464 5.069 -0.605 RESID 130 (L): CA 53.359 53.359 52.470 0.889 RESID 130 (L): CB 43.482 43.482 43.884 -0.402 RESID 130 (L): H 8.034 8.034 8.092 -0.058 RESID 131 (G): N 114.895 114.895 106.791 8.104 RESID 131 (G): CA 44.698 44.698 44.727 -0.029 RESID 131 (G): H 9.375 9.375 8.576 0.799 RESID 132 (S): N 113.692 113.692 118.102 -4.410 RESID 132 (S): HA 4.429 4.429 4.525 -0.096 RESID 132 (S): CA 58.191 58.191 58.754 -0.563 RESID 132 (S): CB 63.938 63.938 64.194 -0.256 RESID 132 (S): H 8.345 8.345 8.233 0.112 RESID 133 (A): N 125.505 125.505 123.046 2.459 RESID 133 (A): HA 4.437 4.437 4.563 -0.126 RESID 133 (A): CA 52.936 52.936 51.735 1.201 RESID 133 (A): CB 18.412 18.412 21.485 -3.073 RESID 133 (A): H 8.735 8.735 8.132 0.603 RESID 134 (M): N 120.707 120.707 119.806 0.901 RESID 134 (M): HA 4.756 4.756 4.889 -0.133 RESID 134 (M): CA 54.242 54.242 54.540 -0.298 RESID 134 (M): CB 36.727 36.727 34.904 1.823 RESID 134 (M): H 8.686 8.686 8.180 0.506 RESID 135 (S): N 116.235 116.235 116.926 -0.691 RESID 135 (S): HA 4.375 4.375 4.402 -0.027 RESID 135 (S): CA 58.410 58.410 58.754 -0.344 RESID 135 (S): CB 63.016 63.016 63.810 -0.794 RESID 135 (S): H 8.397 8.397 8.306 0.091 RESID 136 (R): N 126.632 126.632 124.735 1.897 RESID 136 (R): HA 4.406 4.406 4.522 -0.116 RESID 136 (R): CA 54.783 54.783 54.750 0.033 RESID 136 (R): CB 29.040 29.040 30.256 -1.216 RESID 136 (R): H 8.668 8.668 8.602 0.066 RESID 137 (P): HA 4.422 4.422 4.468 -0.046 RESID 137 (P): CA 62.327 62.327 62.782 -0.455 RESID 137 (P): CB 32.269 32.269 32.540 -0.271 RESID 138 (I): N 122.521 122.521 120.968 1.553 RESID 138 (I): HA 4.148 4.148 4.106 0.042 RESID 138 (I): CA 60.916 60.916 60.847 0.069 RESID 138 (I): CB 36.234 36.234 38.804 -2.570 RESID 138 (I): H 8.603 8.603 8.049 0.554 RESID 139 (I): N 126.683 126.683 125.736 0.947 RESID 139 (I): HA 3.927 3.927 3.819 0.108 RESID 139 (I): CA 58.700 58.700 58.376 0.324 RESID 139 (I): CB 39.345 39.345 41.237 -1.892 RESID 139 (I): H 6.514 6.514 7.846 -1.332 RESID 140 (H): N 121.997 121.997 120.003 1.994 RESID 140 (H): HA 4.918 4.918 4.743 0.175 RESID 140 (H): CA 54.065 54.065 54.228 -0.163 RESID 140 (H): CB 29.466 29.466 28.069 1.397 RESID 140 (H): H 8.203 8.203 7.442 0.761 RESID 141 (F): N 124.334 124.334 123.012 1.322 RESID 141 (F): HA 4.348 4.348 4.566 -0.218 RESID 141 (F): CA 59.251 59.251 59.096 0.155 RESID 141 (F): CB 41.448 41.448 40.278 1.170 RESID 141 (F): H 10.160 10.160 9.251 0.909 RESID 142 (G): N 108.368 108.368 105.963 2.405 RESID 142 (G): CA 45.516 45.516 45.993 -0.478 RESID 142 (G): H 8.984 8.984 7.836 1.148 RESID 143 (S): N 111.819 111.819 115.177 -3.358 RESID 143 (S): HA 4.810 4.810 4.700 0.110 RESID 143 (S): CA 56.498 56.498 56.529 -0.031 RESID 143 (S): CB 65.964 65.964 64.479 1.485 RESID 143 (S): H 7.334 7.334 7.513 -0.179 RESID 144 (D): N 124.249 124.249 122.756 1.493 RESID 144 (D): HA 4.500 4.500 4.482 0.018 RESID 144 (D): CA 57.493 57.493 57.562 -0.070 RESID 144 (D): CB 40.664 40.664 40.726 -0.062 RESID 144 (D): H 9.014 9.014 8.763 0.251 RESID 145 (Y): N 118.991 118.991 116.362 2.629 RESID 145 (Y): HA 4.196 4.196 4.572 -0.376 RESID 145 (Y): CA 61.351 61.351 59.634 1.717 RESID 145 (Y): CB 38.075 38.075 37.413 0.662 RESID 145 (Y): H 8.551 8.551 7.568 0.983 RESID 146 (E): N 119.217 119.217 120.759 -1.542 RESID 146 (E): HA 3.563 3.563 4.549 -0.986 RESID 146 (E): CA 59.921 59.921 59.370 0.552 RESID 146 (E): CB 30.297 30.297 29.770 0.527 RESID 146 (E): H 7.741 7.741 7.738 0.003 RESID 147 (D): N 119.565 119.565 119.405 0.160 RESID 147 (D): HA 4.498 4.498 4.794 -0.296 RESID 147 (D): CA 58.185 58.185 57.121 1.064 RESID 147 (D): CB 40.598 40.598 40.719 -0.121 RESID 147 (D): H 8.139 8.139 8.623 -0.484 RESID 148 (R): N 120.296 120.296 118.623 1.673 RESID 148 (R): HA 4.004 4.004 4.293 -0.289 RESID 148 (R): CA 59.393 59.393 58.585 0.808 RESID 148 (R): CB 29.910 29.910 30.052 -0.142 RESID 148 (R): H 8.181 8.181 7.791 0.390 RESID 149 (Y): N 121.152 121.152 123.317 -2.165 RESID 149 (Y): HA 3.819 3.819 4.496 -0.677 RESID 149 (Y): CA 62.195 62.195 58.947 3.248 RESID 149 (Y): CB 37.808 37.808 37.983 -0.175 RESID 149 (Y): H 8.333 8.333 7.707 0.626 RESID 150 (Y): N 120.365 120.365 120.907 -0.542 RESID 150 (Y): HA 4.122 4.122 3.542 0.580 RESID 150 (Y): CA 62.969 62.969 60.499 2.470 RESID 150 (Y): CB 38.207 38.207 37.775 0.432 RESID 150 (Y): H 8.942 8.942 8.068 0.874 RESID 151 (R): N 117.982 117.982 116.604 1.378 RESID 151 (R): HA 3.938 3.938 3.462 0.476 RESID 151 (R): CA 59.940 59.940 57.932 2.008 RESID 151 (R): CB 29.731 29.731 29.772 -0.041 RESID 151 (R): H 7.938 7.938 7.403 0.535 RESID 152 (E): N 116.389 116.389 119.218 -2.829 RESID 152 (E): HA 4.059 4.059 4.002 0.057 RESID 152 (E): CA 57.990 57.990 58.955 -0.965 RESID 152 (E): CB 29.915 29.915 29.524 0.391 RESID 152 (E): H 8.068 8.068 7.789 0.279 RESID 153 (N): N 114.690 114.690 115.840 -1.150 RESID 153 (N): HA 4.406 4.406 4.423 -0.017 RESID 153 (N): CA 54.814 54.814 53.632 1.182 RESID 153 (N): CB 41.178 41.178 38.018 3.160 RESID 153 (N): H 7.525 7.525 7.502 0.023 RESID 154 (M): N 119.058 119.058 121.176 -2.118 RESID 154 (M): HA 3.417 3.417 3.630 -0.213 RESID 154 (M): CA 59.193 59.193 58.478 0.715 RESID 154 (M): CB 30.258 30.258 31.785 -1.527 RESID 154 (M): H 7.993 7.993 7.300 0.693 RESID 155 (H): N 116.083 116.083 118.198 -2.115 RESID 155 (H): HA 4.208 4.208 4.267 -0.059 RESID 155 (H): CA 57.382 57.382 59.421 -2.039 RESID 155 (H): CB 28.955 28.955 29.896 -0.941 RESID 155 (H): H 7.988 7.988 7.687 0.301 RESID 156 (R): N 118.993 118.993 117.503 1.490 RESID 156 (R): HA 4.133 4.133 4.316 -0.183 RESID 156 (R): CA 56.135 56.135 57.033 -0.898 RESID 156 (R): CB 30.521 30.521 30.359 0.162 RESID 156 (R): H 7.488 7.488 7.469 0.019 RESID 157 (Y): N 121.321 121.321 119.444 1.877 RESID 157 (Y): HA 4.991 4.991 4.866 0.125 RESID 157 (Y): CA 52.644 52.644 54.004 -1.360 RESID 157 (Y): CB 34.873 34.873 37.578 -2.705 RESID 157 (Y): H 7.433 7.433 7.381 0.052 RESID 158 (P): HA 4.338 4.338 4.424 -0.086 RESID 158 (P): CA 63.651 63.651 62.756 0.895 RESID 158 (P): CB 32.005 32.005 33.086 -1.081 RESID 159 (N): N 116.696 116.696 116.519 0.177 RESID 159 (N): HA 4.690 4.690 4.703 -0.013 RESID 159 (N): CA 51.997 51.997 52.802 -0.805 RESID 159 (N): CB 38.375 38.375 39.336 -0.961 RESID 159 (N): H 8.673 8.673 8.632 0.041 RESID 160 (Q): N 114.313 114.313 117.619 -3.306 RESID 160 (Q): HA 4.523 4.523 4.650 -0.127 RESID 160 (Q): CA 54.286 54.286 54.905 -0.619 RESID 160 (Q): CB 32.975 32.975 32.685 0.290 RESID 160 (Q): H 7.319 7.319 7.510 -0.191 RESID 161 (V): N 112.569 112.569 114.417 -1.848 RESID 161 (V): HA 4.927 4.927 4.539 0.388 RESID 161 (V): CA 58.651 58.651 60.501 -1.850 RESID 161 (V): CB 33.812 33.812 34.161 -0.349 RESID 161 (V): H 8.477 8.477 8.291 0.186 RESID 162 (Y): N 121.525 121.525 122.736 -1.211 RESID 162 (Y): HA 5.507 5.507 5.378 0.129 RESID 162 (Y): CA 57.133 57.133 55.688 1.445 RESID 162 (Y): CB 41.970 41.970 41.762 0.208 RESID 162 (Y): H 8.490 8.490 8.758 -0.268 RESID 163 (Y): N 111.081 111.081 119.559 -8.478 RESID 163 (Y): HA 4.758 4.758 5.139 -0.381 RESID 163 (Y): CA 55.367 55.367 56.745 -1.378 RESID 163 (Y): CB 40.401 40.401 40.186 0.215 RESID 163 (Y): H 8.593 8.593 8.547 0.046 RESID 165 (P): HA 4.490 4.490 3.896 0.594 RESID 165 (P): CA 62.967 62.967 64.990 -2.023 RESID 165 (P): CB 32.372 32.372 31.021 1.351 RESID 166 (M): N 121.408 121.408 114.888 6.520 RESID 166 (M): HA 4.438 4.438 4.198 0.240 RESID 166 (M): CA 57.081 57.081 55.468 1.613 RESID 166 (M): CB 32.165 32.165 30.632 1.533 RESID 166 (M): H 9.013 9.013 8.075 0.938 RESID 167 (D): N 119.933 119.933 118.963 0.970 RESID 167 (D): HA 4.754 4.754 4.642 0.112 RESID 167 (D): CA 52.485 52.485 56.857 -4.372 RESID 167 (D): CB 38.802 38.802 41.638 -2.836 RESID 167 (D): H 8.176 8.176 7.678 0.498 RESID 168 (E): N 116.934 116.934 116.434 0.500 RESID 168 (E): HA 4.308 4.308 4.516 -0.208 RESID 168 (E): CA 58.638 58.638 56.173 2.465 RESID 168 (E): CB 29.185 29.185 33.188 -4.003 RESID 168 (E): H 8.332 8.332 7.543 0.789 RESID 170 (S): N 116.603 116.603 113.274 3.329 RESID 170 (S): HA 4.374 4.374 4.453 -0.079 RESID 170 (S): CA 58.475 58.475 56.547 1.928 RESID 170 (S): CB 63.677 63.677 65.006 -1.329 RESID 170 (S): H 8.560 8.560 7.482 1.078 RESID 172 (Q): N 120.404 120.404 118.789 1.615 RESID 172 (Q): HA 4.750 4.750 4.543 0.207 RESID 172 (Q): CA 59.899 59.899 54.939 4.960 RESID 172 (Q): CB 29.023 29.023 31.981 -2.958 RESID 172 (Q): H 8.635 8.635 8.077 0.558 RESID 173 (N): N 116.470 116.470 119.810 -3.340 RESID 173 (N): HA 4.237 4.237 4.367 -0.130 RESID 173 (N): CA 56.470 56.470 55.328 1.142 RESID 173 (N): CB 37.812 37.812 38.762 -0.950 RESID 173 (N): H 8.352 8.352 8.896 -0.544 RESID 174 (N): N 118.500 118.500 118.835 -0.335 RESID 174 (N): HA 4.534 4.534 4.589 -0.055 RESID 174 (N): CA 55.905 55.905 54.939 0.966 RESID 174 (N): CB 37.760 37.760 38.036 -0.277 RESID 174 (N): H 8.602 8.602 8.520 0.082 RESID 175 (F): CB 39.641 39.641 38.040 1.601 RESID 176 (V): N 120.134 120.134 120.963 -0.829 RESID 176 (V): HA 3.564 3.564 2.515 1.049 RESID 176 (V): CA 67.737 67.737 65.577 2.160 RESID 176 (V): CB 31.951 31.951 30.809 1.142 RESID 176 (V): H 9.002 9.002 7.309 1.693 RESID 177 (H): N 117.217 117.217 118.515 -1.298 RESID 177 (H): HA 4.304 4.304 4.074 0.230 RESID 177 (H): CA 59.781 59.781 60.233 -0.452 RESID 177 (H): CB 28.264 28.264 29.428 -1.164 RESID 177 (H): H 8.330 8.330 8.082 0.248 RESID 178 (D): N 118.497 118.497 119.538 -1.041 RESID 178 (D): HA 4.500 4.500 4.509 -0.009 RESID 178 (D): CA 57.423 57.423 56.903 0.520 RESID 178 (D): CB 41.792 41.792 41.061 0.731 RESID 178 (D): H 7.696 7.696 7.865 -0.170 RESID 179 (C): N 119.012 119.012 120.137 -1.125 RESID 179 (C): HA 4.753 4.753 4.468 0.285 RESID 179 (C): CA 58.466 58.466 61.985 -3.519 RESID 179 (C): CB 40.758 40.758 25.715 15.043 RESID 179 (C): H 8.037 8.037 7.564 0.473 RESID 180 (V): N 125.063 125.063 120.799 4.264 RESID 180 (V): HA 3.667 3.667 3.657 0.010 RESID 180 (V): CA 66.293 66.293 66.201 0.092 RESID 180 (V): CB 32.028 32.028 31.253 0.775 RESID 180 (V): H 9.212 9.212 8.515 0.697 RESID 181 (N): N 116.153 116.153 119.221 -3.068 RESID 181 (N): HA 4.311 4.311 4.407 -0.096 RESID 181 (N): CA 56.622 56.622 56.264 0.358 RESID 181 (N): CB 38.749 38.749 38.224 0.525 RESID 181 (N): H 7.626 7.626 7.557 0.069 RESID 182 (I): N 118.637 118.637 120.013 -1.376 RESID 182 (I): HA 3.787 3.787 3.663 0.124 RESID 182 (I): CA 62.078 62.078 64.062 -1.984 RESID 182 (I): CB 36.535 36.535 36.492 0.043 RESID 182 (I): H 8.610 8.610 8.555 0.055 RESID 183 (T): N 118.229 118.229 117.638 0.591 RESID 183 (T): HA 4.097 4.097 3.968 0.129 RESID 183 (T): CA 68.834 68.834 67.265 1.569 RESID 183 (T): CB 68.258 68.258 68.741 -0.483 RESID 183 (T): H 8.140 8.140 8.179 -0.039 RESID 184 (I): N 120.906 120.906 121.265 -0.359 RESID 184 (I): HA 3.666 3.666 3.891 -0.225 RESID 184 (I): CA 66.259 66.259 63.112 3.147 RESID 184 (I): CB 36.824 36.824 37.981 -1.157 RESID 184 (I): H 8.450 8.450 7.815 0.635 RESID 185 (K): N 123.208 123.208 121.487 1.721 RESID 185 (K): HA 4.067 4.067 3.847 0.220 RESID 185 (K): CA 59.987 59.987 60.242 -0.255 RESID 185 (K): CB 32.119 32.119 32.170 -0.051 RESID 185 (K): H 8.067 8.067 8.518 -0.451 RESID 186 (Q): N 116.879 116.879 118.195 -1.316 RESID 186 (Q): HA 4.059 4.059 3.973 0.086 RESID 186 (Q): CA 58.010 58.010 58.895 -0.885 RESID 186 (Q): CB 27.982 27.982 28.173 -0.191 RESID 186 (Q): H 8.493 8.493 8.319 0.174 RESID 187 (H): N 119.676 119.676 121.118 -1.442 RESID 187 (H): HA 4.579 4.579 4.412 0.167 RESID 187 (H): CA 59.465 59.465 59.593 -0.128 RESID 187 (H): CB 31.628 31.628 29.742 1.886 RESID 187 (H): H 8.435 8.435 7.622 0.813 RESID 188 (T): N 114.500 114.500 115.950 -1.450 RESID 188 (T): HA 4.090 4.090 3.825 0.265 RESID 188 (T): CA 66.210 66.210 65.293 0.917 RESID 188 (T): CB 68.800 68.800 68.443 0.357 RESID 188 (T): H 8.440 8.440 8.459 -0.019 RESID 189 (V): N 122.934 122.934 121.166 1.768 RESID 189 (V): HA 3.838 3.838 3.819 0.019 RESID 189 (V): CA 65.832 65.832 65.389 0.443 RESID 189 (V): CB 31.897 31.897 31.482 0.415 RESID 189 (V): H 8.057 8.057 8.056 0.001 RESID 190 (T): N 115.101 115.101 112.333 2.768 RESID 190 (T): HA 4.140 4.140 4.034 0.106 RESID 190 (T): CA 64.907 64.907 66.175 -1.268 RESID 190 (T): CB 69.041 69.041 68.507 0.534 RESID 190 (T): H 8.131 8.131 7.592 0.539 RESID 191 (T): N 114.546 114.546 119.640 -5.094 RESID 191 (T): HA 4.092 4.092 3.768 0.324 RESID 191 (T): CA 64.801 64.801 67.399 -2.598 RESID 191 (T): CB 69.145 69.145 68.508 0.637 RESID 191 (T): H 8.011 8.011 7.720 0.291 RESID 192 (T): N 117.876 117.876 113.509 4.367 RESID 192 (T): HA 4.373 4.373 4.638 -0.265 RESID 192 (T): CA 64.935 64.935 64.805 0.130 RESID 192 (T): CB 69.043 69.043 68.830 0.213 RESID 192 (T): H 8.224 8.224 7.577 0.647 RESID 193 (T): N 116.232 116.232 117.909 -1.677 RESID 193 (T): HA 4.204 4.204 4.095 0.110 RESID 193 (T): CA 64.311 64.311 65.372 -1.061 RESID 193 (T): CB 68.981 68.981 68.807 0.174 RESID 193 (T): H 7.805 7.805 7.720 0.085 RESID 194 (K): N 119.843 119.843 118.694 1.149 RESID 194 (K): HA 4.384 4.384 4.371 0.013 RESID 194 (K): CA 56.220 56.220 55.447 0.773 RESID 194 (K): CB 32.527 32.527 32.402 0.125 RESID 194 (K): H 7.504 7.504 7.705 -0.201 RESID 195 (G): N 107.946 107.946 107.743 0.203 RESID 195 (G): CA 45.431 45.431 45.153 0.278 RESID 195 (G): H 7.924 7.924 7.606 0.318 RESID 196 (E): N 120.063 120.063 120.245 -0.182 RESID 196 (E): HA 4.255 4.255 4.676 -0.421 RESID 196 (E): CA 55.597 55.597 54.793 0.804 RESID 196 (E): CB 31.073 31.073 32.493 -1.420 RESID 196 (E): H 7.465 7.465 8.348 -0.883 RESID 197 (N): N 119.350 119.350 118.145 1.205 RESID 197 (N): HA 4.657 4.657 5.049 -0.392 RESID 197 (N): CA 52.673 52.673 53.222 -0.549 RESID 197 (N): CB 40.827 40.827 40.035 0.791 RESID 197 (N): H 8.458 8.458 8.585 -0.127 RESID 198 (F): N 121.688 121.688 120.481 1.207 RESID 198 (F): HA 5.317 5.317 4.844 0.473 RESID 198 (F): CA 56.571 56.571 56.487 0.084 RESID 198 (F): CB 40.093 40.093 42.703 -2.610 RESID 198 (F): H 8.709 8.709 8.428 0.281 RESID 199 (T): N 115.904 115.904 115.393 0.511 RESID 199 (T): HA 4.624 4.624 4.652 -0.028 RESID 199 (T): CA 60.343 60.343 61.325 -0.982 RESID 199 (T): CB 72.033 72.033 70.624 1.409 RESID 199 (T): H 9.547 9.547 8.875 0.672 RESID 200 (E): N 119.988 119.988 120.719 -0.731 RESID 200 (E): HA 4.067 4.067 4.055 0.012 RESID 200 (E): CA 60.027 60.027 59.687 0.340 RESID 200 (E): CB 28.976 28.976 28.705 0.271 RESID 200 (E): H 9.132 9.132 9.035 0.097 RESID 201 (T): N 116.221 116.221 116.280 -0.059 RESID 201 (T): HA 3.796 3.796 4.115 -0.319 RESID 201 (T): CA 66.781 66.781 66.944 -0.163 RESID 201 (T): CB 68.581 68.581 68.272 0.309 RESID 201 (T): H 7.934 7.934 8.150 -0.216 RESID 202 (D): N 120.001 120.001 123.203 -3.202 RESID 202 (D): HA 4.598 4.598 4.570 0.028 RESID 202 (D): CA 57.984 57.984 58.241 -0.257 RESID 202 (D): CB 41.756 41.756 41.120 0.636 RESID 202 (D): H 7.503 7.503 8.085 -0.582 RESID 203 (V): N 119.529 119.529 119.857 -0.328 RESID 203 (V): HA 3.279 3.279 3.510 -0.231 RESID 203 (V): CA 67.817 67.817 66.582 1.235 RESID 203 (V): CB 31.528 31.528 31.704 -0.176 RESID 203 (V): H 8.209 8.209 7.756 0.453 RESID 204 (K): N 119.051 119.051 120.370 -1.319 RESID 204 (K): HA 4.082 4.082 4.241 -0.159 RESID 204 (K): CA 59.268 59.268 59.349 -0.081 RESID 204 (K): CB 31.979 31.979 32.719 -0.740 RESID 204 (K): H 7.714 7.714 8.080 -0.366 RESID 205 (M): N 118.581 118.581 116.805 1.776 RESID 205 (M): HA 4.167 4.167 4.441 -0.274 RESID 205 (M): CA 59.984 59.984 58.589 1.395 RESID 205 (M): CB 32.933 32.933 33.199 -0.266 RESID 205 (M): H 8.182 8.182 8.255 -0.073 RESID 206 (M): N 118.259 118.259 117.586 0.673 RESID 206 (M): HA 3.561 3.561 4.115 -0.554 RESID 206 (M): CA 59.967 59.967 58.402 1.565 RESID 206 (M): CB 33.824 33.824 31.866 1.958 RESID 206 (M): H 8.691 8.691 7.962 0.729 RESID 207 (E): N 118.878 118.878 120.351 -1.473 RESID 207 (E): HA 3.658 3.658 3.878 -0.220 RESID 207 (E): CA 60.702 60.702 59.441 1.261 RESID 207 (E): CB 29.000 29.000 29.389 -0.389 RESID 207 (E): H 8.544 8.544 8.111 0.433 RESID 208 (R): N 116.694 116.694 117.539 -0.845 RESID 208 (R): HA 4.228 4.228 4.038 0.190 RESID 208 (R): CA 58.554 58.554 58.980 -0.426 RESID 208 (R): CB 30.136 30.136 29.767 0.369 RESID 208 (R): H 7.289 7.289 7.719 -0.430 RESID 209 (V): N 119.035 119.035 116.664 2.371 RESID 209 (V): HA 3.837 3.837 4.051 -0.214 RESID 209 (V): CA 65.766 65.766 65.428 0.338 RESID 209 (V): CB 32.213 32.213 31.590 0.623 RESID 209 (V): H 8.279 8.279 7.419 0.860 RESID 210 (V): N 121.668 121.668 117.840 3.828 RESID 210 (V): HA 3.597 3.597 3.791 -0.194 RESID 210 (V): CA 66.639 66.639 65.873 0.766 RESID 210 (V): CB 31.097 31.097 30.730 0.367 RESID 210 (V): H 9.183 9.183 7.703 1.480 RESID 211 (E): N 120.770 120.770 120.459 0.311 RESID 211 (E): HA 3.603 3.603 3.807 -0.204 RESID 211 (E): CA 61.132 61.132 60.150 0.982 RESID 211 (E): CB 29.153 29.153 29.025 0.128 RESID 211 (E): H 8.041 8.041 7.714 0.327 RESID 212 (Q): N 114.580 114.580 117.260 -2.680 RESID 212 (Q): HA 3.662 3.662 4.110 -0.448 RESID 212 (Q): CA 58.509 58.509 57.826 0.683 RESID 212 (Q): CB 27.824 27.824 28.043 -0.219 RESID 212 (Q): H 7.096 7.096 7.936 -0.840 RESID 213 (M): N 119.748 119.748 120.969 -1.221 RESID 213 (M): HA 4.167 4.167 4.238 -0.071 RESID 213 (M): CA 59.928 59.928 58.782 1.146 RESID 213 (M): CB 34.529 34.529 32.662 1.867 RESID 213 (M): H 8.145 8.145 7.809 0.336 RESID 214 (C): N 119.538 119.538 119.396 0.142 RESID 214 (C): HA 4.427 4.427 4.213 0.214 RESID 214 (C): CA 59.838 59.838 62.257 -2.419 RESID 214 (C): CB 41.798 41.798 25.630 16.168 RESID 214 (C): H 9.275 9.275 8.085 1.190 RESID 215 (I): N 123.982 123.982 120.503 3.479 RESID 215 (I): HA 3.579 3.579 3.829 -0.250 RESID 215 (I): CA 66.649 66.649 65.427 1.222 RESID 215 (I): CB 38.152 38.152 37.820 0.332 RESID 215 (I): H 8.434 8.434 7.609 0.825 RESID 216 (T): N 118.728 118.728 116.427 2.301 RESID 216 (T): HA 3.835 3.835 3.939 -0.104 RESID 216 (T): CA 67.425 67.425 66.743 0.682 RESID 216 (T): CB 68.035 68.035 68.254 -0.219 RESID 216 (T): H 8.097 8.097 7.707 0.390 RESID 217 (Q): N 122.368 122.368 119.933 2.435 RESID 217 (Q): HA 3.662 3.662 4.150 -0.488 RESID 217 (Q): CA 58.462 58.462 57.807 0.655 RESID 217 (Q): CB 28.075 28.075 28.332 -0.257 RESID 217 (Q): H 8.637 8.637 7.608 1.029 RESID 218 (Y): N 121.512 121.512 123.239 -1.727 RESID 218 (Y): HA 2.929 2.929 4.011 -1.082 RESID 218 (Y): CA 61.904 61.904 60.688 1.216 RESID 218 (Y): CB 37.075 37.075 38.371 -1.296 RESID 218 (Y): H 8.705 8.705 8.870 -0.165 RESID 219 (K): N 120.801 120.801 116.461 4.340 RESID 219 (K): HA 3.667 3.667 3.849 -0.182 RESID 219 (K): CA 60.001 60.001 57.012 2.989 RESID 219 (K): CB 31.732 31.732 31.754 -0.022 RESID 219 (K): H 8.232 8.232 8.129 0.103 RESID 220 (R): HA 3.978 3.978 4.112 -0.134 RESID 220 (R): CA 59.013 59.013 58.543 0.470 RESID 220 (R): CB 30.028 30.028 30.064 -0.036 RESID 221 (E): N 119.690 119.690 118.219 1.471 RESID 221 (E): HA 4.035 4.035 4.091 -0.056 RESID 221 (E): CA 58.006 58.006 58.333 -0.327 RESID 221 (E): CB 29.270 29.270 29.363 -0.093 RESID 221 (E): H 8.521 8.521 8.473 0.048 RESID 222 (S): N 115.963 115.963 114.906 1.057 RESID 222 (S): HA 3.884 3.884 3.931 -0.047 RESID 222 (S): CA 61.500 61.500 61.350 0.150 RESID 222 (S): CB 62.207 62.207 62.255 -0.048 RESID 222 (S): H 8.543 8.543 8.139 0.404 RESID 223 (Q): N 120.695 120.695 120.847 -0.152 RESID 223 (Q): HA 4.152 4.152 3.675 0.477 RESID 223 (Q): CA 58.646 58.646 58.178 0.468 RESID 223 (Q): CB 28.299 28.299 28.304 -0.005 RESID 223 (Q): H 7.486 7.486 7.253 0.233 RESID 224 (A): N 120.905 120.905 121.189 -0.284 RESID 224 (A): HA 4.169 4.169 4.123 0.046 RESID 224 (A): CA 54.404 54.404 54.437 -0.033 RESID 224 (A): CB 18.233 18.233 18.341 -0.108 RESID 224 (A): H 7.497 7.497 7.382 0.115 RESID 225 (Y): N 119.969 119.969 120.614 -0.645 RESID 225 (Y): HA 4.080 4.080 4.153 -0.073 RESID 225 (Y): CA 61.060 61.060 61.323 -0.263 RESID 225 (Y): CB 39.008 39.008 38.663 0.345 RESID 225 (Y): H 8.215 8.215 7.658 0.557 RESID 226 (Y): N 117.988 117.988 117.179 0.809 RESID 226 (Y): HA 4.319 4.319 4.081 0.238 RESID 226 (Y): CA 59.543 59.543 58.490 1.052 RESID 226 (Y): CB 37.769 37.769 36.698 1.071 RESID 226 (Y): H 8.022 8.022 8.426 -0.404 RESID 227 (Q): N 118.911 118.911 118.574 0.337 RESID 227 (Q): HA 4.189 4.189 4.122 0.067 RESID 227 (Q): CA 57.002 57.002 57.675 -0.673 RESID 227 (Q): CB 28.740 28.740 27.745 0.995 RESID 227 (Q): H 7.838 7.838 7.664 0.174 RESID 228 (R): N 119.910 119.910 118.634 1.276 RESID 228 (R): HA 4.207 4.207 4.204 0.003 RESID 228 (R): CA 57.338 57.338 57.002 0.336 RESID 228 (R): CB 30.390 30.390 30.199 0.191 RESID 228 (R): H 7.862 7.862 7.894 -0.032 RESID 229 (G): N 108.627 108.627 106.253 2.374 RESID 229 (G): CA 45.477 45.477 45.078 0.399 RESID 229 (G): H 8.092 8.092 7.694 0.398 RESID 230 (S): N 115.141 115.141 115.515 -0.374 RESID 230 (S): HA 4.330 4.330 4.773 -0.443 RESID 230 (S): CA 58.650 58.650 57.421 1.229 RESID 230 (S): CB 63.641 63.641 64.888 -1.247 RESID 230 (S): H 8.050 8.050 7.517 0.533 N HA C CA CB H RESID 92 (G): 2.840 ----- ----- 0.559 ----- 0.688 RESID 93 (G): 2.246 ----- ----- 0.342 ----- 0.078 RESID 94 (G): 1.318 ----- ----- -0.380 ----- -0.010 RESID 95 (T): 0.059 -0.121 ----- -0.117 0.189 -0.135 RESID 96 (H): 3.136 0.101 ----- 0.098 -1.401 0.627 RESID 97 (S): 0.396 0.214 ----- -0.410 0.629 -0.429 RESID 98 (Q): 1.016 0.076 ----- -0.820 0.165 0.266 RESID 99 (W): -7.806 0.058 ----- -0.638 -1.118 -0.347 RESID 100 (N): -2.881 0.369 ----- 0.846 -0.114 0.196 RESID 101 (K): 4.345 0.777 ----- -1.972 1.069 2.302 RESID 102 (P): ----- 0.010 ----- -0.495 -0.252 ----- RESID 103 (S): -0.075 0.089 ----- -0.279 0.518 0.655 RESID 104 (K): -3.811 0.051 ----- -0.404 0.581 -0.040 RESID 105 (P): ----- -0.195 ----- 0.657 -0.872 ----- RESID 106 (K): 0.518 0.021 ----- 0.152 0.642 0.110 RESID 107 (T): -2.144 -0.081 ----- -0.518 0.145 -0.067 RESID 108 (N): -0.779 -0.359 ----- 0.840 -2.339 0.300 RESID 109 (M): 1.570 -0.061 ----- -0.444 -0.335 0.101 RESID 110 (K): -3.041 -0.289 ----- 0.463 -0.352 -0.099 RESID 111 (H): -3.359 0.056 ----- -0.229 -0.993 -0.077 RESID 112 (M): -0.864 -0.169 ----- 0.769 0.027 -0.367 RESID 113 (A): 3.013 -0.326 ----- 0.709 -0.902 -0.014 RESID 114 (G): -0.646 ----- ----- 0.048 ----- -0.300 RESID 115 (A): 0.560 -0.287 ----- 1.107 -0.762 0.462 RESID 116 (A): -2.421 -0.101 ----- 0.977 1.200 -0.387 RESID 117 (A): -1.951 -0.232 ----- 0.126 -0.469 0.050 RESID 118 (A): -0.424 -0.192 ----- 0.927 -0.748 -0.005 RESID 119 (G): 0.203 ----- ----- 0.174 ----- -0.209 RESID 120 (A): 0.886 -0.075 ----- 0.129 -0.305 0.558 RESID 121 (V): 5.733 0.315 ----- -0.840 2.802 -0.487 RESID 122 (V): 3.170 -0.048 ----- -0.173 -0.498 0.733 RESID 123 (G): 0.368 ----- ----- -0.144 ----- -0.184 RESID 124 (G): 2.004 ----- ----- -0.285 ----- 0.088 RESID 125 (L): -0.826 -0.462 ----- -0.107 -0.619 0.298 RESID 126 (G): 3.702 ----- ----- 1.009 ----- 0.031 RESID 127 (G): 0.466 ----- ----- -0.053 ----- 0.962 RESID 128 (Y): -4.179 -0.254 ----- 1.230 -1.403 -0.444 RESID 129 (M): 4.612 -0.153 ----- -0.010 -1.836 0.232 RESID 130 (L): 7.638 -0.605 ----- 0.889 -0.402 -0.058 RESID 131 (G): 8.104 ----- ----- -0.029 ----- 0.799 RESID 132 (S): -4.410 -0.096 ----- -0.563 -0.256 0.112 RESID 133 (A): 2.459 -0.126 ----- 1.201 -3.073 0.603 RESID 134 (M): 0.901 -0.133 ----- -0.298 1.823 0.506 RESID 135 (S): -0.691 -0.027 ----- -0.344 -0.794 0.091 RESID 136 (R): 1.897 -0.116 ----- 0.033 -1.216 0.066 RESID 137 (P): ----- -0.046 ----- -0.455 -0.271 ----- RESID 138 (I): 1.553 0.042 ----- 0.069 -2.570 0.554 RESID 139 (I): 0.947 0.108 ----- 0.324 -1.892 -1.332 RESID 140 (H): 1.994 0.175 ----- -0.163 1.397 0.761 RESID 141 (F): 1.322 -0.218 ----- 0.155 1.170 0.909 RESID 142 (G): 2.405 ----- ----- -0.478 ----- 1.148 RESID 143 (S): -3.358 0.110 ----- -0.031 1.485 -0.179 RESID 144 (D): 1.493 0.018 ----- -0.070 -0.062 0.251 RESID 145 (Y): 2.629 -0.376 ----- 1.717 0.662 0.983 RESID 146 (E): -1.542 -0.986 ----- 0.552 0.527 0.003 RESID 147 (D): 0.160 -0.296 ----- 1.064 -0.121 -0.484 RESID 148 (R): 1.673 -0.289 ----- 0.808 -0.142 0.390 RESID 149 (Y): -2.165 -0.677 ----- 3.248 -0.175 0.626 RESID 150 (Y): -0.542 0.580 ----- 2.470 0.432 0.874 RESID 151 (R): 1.378 0.476 ----- 2.008 -0.041 0.535 RESID 152 (E): -2.829 0.057 ----- -0.965 0.391 0.279 RESID 153 (N): -1.150 -0.017 ----- 1.182 3.160 0.023 RESID 154 (M): -2.118 -0.213 ----- 0.715 -1.527 0.693 RESID 155 (H): -2.115 -0.059 ----- -2.039 -0.941 0.301 RESID 156 (R): 1.490 -0.183 ----- -0.898 0.162 0.019 RESID 157 (Y): 1.877 0.125 ----- -1.360 -2.705 0.052 RESID 158 (P): ----- -0.086 ----- 0.895 -1.081 ----- RESID 159 (N): 0.177 -0.013 ----- -0.805 -0.961 0.041 RESID 160 (Q): -3.306 -0.127 ----- -0.619 0.290 -0.191 RESID 161 (V): -1.848 0.388 ----- -1.850 -0.349 0.186 RESID 162 (Y): -1.211 0.129 ----- 1.445 0.208 -0.268 RESID 163 (Y): -8.478 -0.381 ----- -1.378 0.215 0.046 RESID 165 (P): ----- 0.594 ----- -2.023 1.351 ----- RESID 166 (M): 6.520 0.240 ----- 1.613 1.533 0.938 RESID 167 (D): 0.970 0.112 ----- -4.372 -2.836 0.498 RESID 168 (E): 0.500 -0.208 ----- 2.465 -4.003 0.789 RESID 170 (S): 3.329 -0.079 ----- 1.928 -1.329 1.078 RESID 172 (Q): 1.615 0.207 ----- 4.960 -2.958 0.558 RESID 173 (N): -3.340 -0.130 ----- 1.142 -0.950 -0.544 RESID 174 (N): -0.335 -0.055 ----- 0.966 -0.277 0.082 RESID 175 (F): ----- ----- ----- ----- 1.601 ----- RESID 176 (V): -0.829 1.049 ----- 2.160 1.142 1.693 RESID 177 (H): -1.298 0.230 ----- -0.452 -1.164 0.248 RESID 178 (D): -1.041 -0.009 ----- 0.520 0.731 -0.170 RESID 179 (C): -1.125 0.285 ----- -3.519 15.043 0.473 RESID 180 (V): 4.264 0.010 ----- 0.092 0.775 0.697 RESID 181 (N): -3.068 -0.096 ----- 0.358 0.525 0.069 RESID 182 (I): -1.376 0.124 ----- -1.984 0.043 0.055 RESID 183 (T): 0.591 0.129 ----- 1.569 -0.483 -0.039 RESID 184 (I): -0.359 -0.225 ----- 3.147 -1.157 0.635 RESID 185 (K): 1.721 0.220 ----- -0.255 -0.051 -0.451 RESID 186 (Q): -1.316 0.086 ----- -0.885 -0.191 0.174 RESID 187 (H): -1.442 0.167 ----- -0.128 1.886 0.813 RESID 188 (T): -1.450 0.265 ----- 0.917 0.357 -0.019 RESID 189 (V): 1.768 0.019 ----- 0.443 0.415 0.001 RESID 190 (T): 2.768 0.106 ----- -1.268 0.534 0.539 RESID 191 (T): -5.094 0.324 ----- -2.598 0.637 0.291 RESID 192 (T): 4.367 -0.265 ----- 0.130 0.213 0.647 RESID 193 (T): -1.677 0.110 ----- -1.061 0.174 0.085 RESID 194 (K): 1.149 0.013 ----- 0.773 0.125 -0.201 RESID 195 (G): 0.203 ----- ----- 0.278 ----- 0.318 RESID 196 (E): -0.182 -0.421 ----- 0.804 -1.420 -0.883 RESID 197 (N): 1.205 -0.392 ----- -0.549 0.791 -0.127 RESID 198 (F): 1.207 0.473 ----- 0.084 -2.610 0.281 RESID 199 (T): 0.511 -0.028 ----- -0.982 1.409 0.672 RESID 200 (E): -0.731 0.012 ----- 0.340 0.271 0.097 RESID 201 (T): -0.059 -0.319 ----- -0.163 0.309 -0.216 RESID 202 (D): -3.202 0.028 ----- -0.257 0.636 -0.582 RESID 203 (V): -0.328 -0.231 ----- 1.235 -0.176 0.453 RESID 204 (K): -1.319 -0.159 ----- -0.081 -0.740 -0.366 RESID 205 (M): 1.776 -0.274 ----- 1.395 -0.266 -0.073 RESID 206 (M): 0.673 -0.554 ----- 1.565 1.958 0.729 RESID 207 (E): -1.473 -0.220 ----- 1.261 -0.389 0.433 RESID 208 (R): -0.845 0.190 ----- -0.426 0.369 -0.430 RESID 209 (V): 2.371 -0.214 ----- 0.338 0.623 0.860 RESID 210 (V): 3.828 -0.194 ----- 0.766 0.367 1.480 RESID 211 (E): 0.311 -0.204 ----- 0.982 0.128 0.327 RESID 212 (Q): -2.680 -0.448 ----- 0.683 -0.219 -0.840 RESID 213 (M): -1.221 -0.071 ----- 1.146 1.867 0.336 RESID 214 (C): 0.142 0.214 ----- -2.419 16.168 1.190 RESID 215 (I): 3.479 -0.250 ----- 1.222 0.332 0.825 RESID 216 (T): 2.301 -0.104 ----- 0.682 -0.219 0.390 RESID 217 (Q): 2.435 -0.488 ----- 0.655 -0.257 1.029 RESID 218 (Y): -1.727 -1.082 ----- 1.216 -1.296 -0.165 RESID 219 (K): 4.340 -0.182 ----- 2.989 -0.022 0.103 RESID 220 (R): ----- -0.134 ----- 0.470 -0.036 ----- RESID 221 (E): 1.471 -0.056 ----- -0.327 -0.093 0.048 RESID 222 (S): 1.057 -0.047 ----- 0.150 -0.048 0.404 RESID 223 (Q): -0.152 0.477 ----- 0.468 -0.005 0.233 RESID 224 (A): -0.284 0.046 ----- -0.033 -0.108 0.115 RESID 225 (Y): -0.645 -0.073 ----- -0.263 0.345 0.557 RESID 226 (Y): 0.809 0.238 ----- 1.052 1.071 -0.404 RESID 227 (Q): 0.337 0.067 ----- -0.673 0.995 0.174 RESID 228 (R): 1.276 0.003 ----- 0.336 0.191 -0.032 RESID 229 (G): 2.374 ----- ----- 0.399 ----- 0.398 RESID 230 (S): -0.374 -0.443 ----- 1.229 -1.247 0.533 DATA CS_STAT_INFO N RMS: 2.591 ppm Count: 130 Average Difference: -0.264 +/- 2.588 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 149 Average Difference: 0.040 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.239 ppm Count: 136 Average Difference: -0.217 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 2.294 ppm Count: 124 Average Difference: -0.133 +/- 2.300 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 130 Average Difference: -0.233 +/- 0.511 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 91 (Q): N 119.729 119.729 118.390 1.339 RESID 91 (Q): HA 4.407 4.407 5.241 -0.834 RESID 91 (Q): CA 55.969 55.969 55.417 0.552 RESID 91 (Q): CB 29.576 29.576 30.419 -0.843 RESID 91 (Q): H 8.267 8.267 10.411 -2.144 RESID 92 (G): N 110.081 110.081 107.134 2.947 RESID 92 (G): CA 45.115 45.115 45.003 0.112 RESID 92 (G): H 8.515 8.515 8.443 0.072 RESID 93 (G): N 108.748 108.748 108.015 0.733 RESID 93 (G): CA 45.228 45.228 44.568 0.660 RESID 93 (G): H 8.331 8.331 8.221 0.110 RESID 94 (G): N 108.857 108.857 107.468 1.389 RESID 94 (G): CA 45.172 45.172 45.068 0.104 RESID 94 (G): H 8.362 8.362 8.388 -0.026 RESID 95 (T): N 113.538 113.538 112.098 1.440 RESID 95 (T): HA 4.282 4.282 4.908 -0.626 RESID 95 (T): CA 61.906 61.906 61.426 0.480 RESID 95 (T): CB 69.711 69.711 70.665 -0.954 RESID 95 (T): H 8.129 8.129 8.372 -0.243 RESID 96 (H): N 121.027 121.027 118.417 2.610 RESID 96 (H): HA 4.713 4.713 4.847 -0.134 RESID 96 (H): CA 55.169 55.169 55.176 -0.007 RESID 96 (H): CB 29.575 29.575 31.261 -1.686 RESID 96 (H): H 8.497 8.497 8.182 0.315 RESID 97 (S): N 117.031 117.031 117.144 -0.113 RESID 97 (S): HA 4.405 4.405 4.727 -0.322 RESID 97 (S): CA 58.379 58.379 58.069 0.310 RESID 97 (S): CB 63.535 63.535 64.134 -0.599 RESID 97 (S): H 8.275 8.275 8.702 -0.427 RESID 98 (Q): N 122.084 122.084 121.513 0.571 RESID 98 (Q): HA 4.279 4.279 4.749 -0.470 RESID 98 (Q): CA 55.970 55.970 55.451 0.519 RESID 98 (Q): CB 29.157 29.157 30.231 -1.074 RESID 98 (Q): H 8.462 8.462 8.530 -0.068 RESID 99 (W): N 121.630 121.630 122.999 -1.369 RESID 99 (W): HA 4.676 4.676 4.779 -0.103 RESID 99 (W): CA 57.046 57.046 57.693 -0.647 RESID 99 (W): CB 29.440 29.440 30.641 -1.201 RESID 99 (W): H 8.086 8.086 8.313 -0.227 RESID 100 (N): N 120.591 120.591 120.558 0.033 RESID 100 (N): HA 4.602 4.602 4.158 0.444 RESID 100 (N): CA 52.675 52.675 51.495 1.180 RESID 100 (N): CB 38.781 38.781 40.267 -1.486 RESID 100 (N): H 8.095 8.095 7.652 0.443 RESID 101 (K): N 122.656 122.656 120.766 1.890 RESID 101 (K): HA 4.435 4.435 4.066 0.369 RESID 101 (K): CA 54.139 54.139 54.414 -0.275 RESID 101 (K): CB 32.474 32.474 32.459 0.015 RESID 101 (K): H 7.985 7.985 7.947 0.037 RESID 102 (P): HA 4.425 4.425 4.300 0.125 RESID 102 (P): CA 63.065 63.065 63.644 -0.579 RESID 102 (P): CB 32.056 32.056 32.469 -0.413 RESID 103 (S): N 116.881 116.881 112.377 4.504 RESID 103 (S): HA 4.430 4.430 4.513 -0.083 RESID 103 (S): CA 57.973 57.973 57.590 0.383 RESID 103 (S): CB 63.669 63.669 63.943 -0.274 RESID 103 (S): H 8.420 8.420 7.518 0.902 RESID 104 (K): N 124.163 124.163 121.742 2.421 RESID 104 (K): HA 4.620 4.620 4.746 -0.126 RESID 104 (K): CA 54.160 54.160 54.226 -0.066 RESID 104 (K): CB 32.606 32.606 33.650 -1.044 RESID 104 (K): H 8.321 8.321 8.564 -0.243 RESID 105 (P): HA 4.412 4.412 4.570 -0.158 RESID 105 (P): CA 63.012 63.012 62.814 0.198 RESID 105 (P): CB 32.152 32.152 32.544 -0.392 RESID 106 (K): N 122.072 122.072 119.826 2.246 RESID 106 (K): HA 4.338 4.338 4.785 -0.447 RESID 106 (K): CA 56.299 56.299 55.517 0.782 RESID 106 (K): CB 32.928 32.928 35.331 -2.403 RESID 106 (K): H 8.516 8.516 8.825 -0.309 RESID 107 (T): N 115.252 115.252 113.735 1.517 RESID 107 (T): HA 4.323 4.323 4.866 -0.543 RESID 107 (T): CA 61.523 61.523 60.980 0.543 RESID 107 (T): CB 69.778 69.778 70.734 -0.956 RESID 107 (T): H 8.133 8.133 8.782 -0.649 RESID 108 (N): N 121.344 121.344 119.434 1.910 RESID 108 (N): HA 4.712 4.712 5.040 -0.328 RESID 108 (N): CA 53.019 53.019 52.120 0.899 RESID 108 (N): CB 38.728 38.728 40.374 -1.646 RESID 108 (N): H 8.537 8.537 8.713 -0.176 RESID 109 (M): N 121.309 121.309 119.690 1.619 RESID 109 (M): HA 4.437 4.437 4.516 -0.079 RESID 109 (M): CA 55.446 55.446 55.198 0.248 RESID 109 (M): CB 32.809 32.809 32.669 0.140 RESID 109 (M): H 8.346 8.346 8.532 -0.186 RESID 110 (K): N 122.292 122.292 120.857 1.435 RESID 110 (K): HA 4.237 4.237 3.916 0.321 RESID 110 (K): CA 56.394 56.394 56.923 -0.529 RESID 110 (K): CB 32.923 32.923 31.653 1.270 RESID 110 (K): H 8.300 8.300 8.303 -0.003 RESID 111 (H): N 120.193 120.193 119.336 0.857 RESID 111 (H): HA 4.642 4.642 4.391 0.251 RESID 111 (H): CA 55.391 55.391 57.077 -1.686 RESID 111 (H): CB 29.501 29.501 30.254 -0.753 RESID 111 (H): H 8.406 8.406 8.228 0.178 RESID 112 (M): N 122.529 122.529 123.971 -1.442 RESID 112 (M): HA 4.464 4.464 4.673 -0.209 RESID 112 (M): CA 55.125 55.125 54.092 1.033 RESID 112 (M): CB 32.930 32.930 35.069 -2.139 RESID 112 (M): H 8.326 8.326 7.937 0.389 RESID 113 (A): N 125.642 125.642 122.034 3.608 RESID 113 (A): HA 4.315 4.315 5.191 -0.876 RESID 113 (A): CA 52.521 52.521 51.639 0.882 RESID 113 (A): CB 19.181 19.181 21.859 -2.678 RESID 113 (A): H 8.370 8.370 8.797 -0.427 RESID 114 (G): N 108.473 108.473 107.952 0.521 RESID 114 (G): CA 45.175 45.175 45.812 -0.637 RESID 114 (G): H 8.373 8.373 8.256 0.117 RESID 115 (A): N 123.872 123.872 121.388 2.484 RESID 115 (A): HA 4.316 4.316 4.703 -0.387 RESID 115 (A): CA 52.496 52.496 52.141 0.355 RESID 115 (A): CB 19.181 19.181 20.279 -1.097 RESID 115 (A): H 8.134 8.134 8.003 0.131 RESID 116 (A): N 123.172 123.172 122.575 0.597 RESID 116 (A): HA 4.287 4.287 4.465 -0.178 RESID 116 (A): CA 52.464 52.464 52.463 0.001 RESID 116 (A): CB 19.180 19.180 18.889 0.291 RESID 116 (A): H 8.268 8.268 8.749 -0.481 RESID 117 (A): N 123.253 123.253 121.782 1.471 RESID 117 (A): HA 4.277 4.277 4.681 -0.404 RESID 117 (A): CA 52.383 52.383 51.783 0.600 RESID 117 (A): CB 19.156 19.156 20.290 -1.134 RESID 117 (A): H 8.169 8.169 7.683 0.486 RESID 118 (A): N 123.225 123.225 122.478 0.747 RESID 118 (A): HA 4.282 4.282 4.699 -0.417 RESID 118 (A): CA 52.469 52.469 51.852 0.617 RESID 118 (A): CB 19.129 19.129 20.755 -1.626 RESID 118 (A): H 8.204 8.204 8.277 -0.073 RESID 119 (G): N 107.906 107.906 111.319 -3.413 RESID 119 (G): CA 45.089 45.089 45.664 -0.575 RESID 119 (G): H 8.271 8.271 8.579 -0.308 RESID 120 (A): N 123.540 123.540 125.812 -2.272 RESID 120 (A): HA 4.339 4.339 4.354 -0.015 RESID 120 (A): CA 52.282 52.282 51.766 0.516 RESID 120 (A): CB 19.432 19.432 19.608 -0.176 RESID 120 (A): H 8.039 8.039 7.779 0.260 RESID 121 (V): N 119.579 119.579 113.839 5.740 RESID 121 (V): HA 4.117 4.117 3.759 0.358 RESID 121 (V): CA 62.142 62.142 63.377 -1.235 RESID 121 (V): CB 32.673 32.673 29.812 2.861 RESID 121 (V): H 8.109 8.109 8.744 -0.635 RESID 122 (V): N 124.655 124.655 121.273 3.382 RESID 122 (V): HA 4.081 4.081 3.957 0.124 RESID 122 (V): CA 62.430 62.430 63.912 -1.482 RESID 122 (V): CB 32.675 32.675 32.295 0.380 RESID 122 (V): H 8.262 8.262 7.269 0.993 RESID 123 (G): N 113.165 113.165 111.783 1.382 RESID 123 (G): CA 45.264 45.264 44.937 0.327 RESID 123 (G): H 8.528 8.528 8.599 -0.071 RESID 124 (G): N 108.440 108.440 107.698 0.742 RESID 124 (G): CA 45.264 45.264 44.878 0.386 RESID 124 (G): H 8.245 8.245 8.133 0.112 RESID 125 (L): N 121.679 121.679 121.158 0.521 RESID 125 (L): HA 4.340 4.340 4.208 0.132 RESID 125 (L): CA 54.808 54.808 55.961 -1.153 RESID 125 (L): CB 42.417 42.417 42.038 0.379 RESID 125 (L): H 8.233 8.233 7.735 0.498 RESID 126 (G): N 109.818 109.818 107.149 2.669 RESID 126 (G): CA 46.266 46.266 46.315 -0.049 RESID 126 (G): H 8.511 8.511 8.722 -0.211 RESID 127 (G): N 109.485 109.485 108.296 1.189 RESID 127 (G): CA 45.029 45.029 44.858 0.171 RESID 127 (G): H 8.374 8.374 7.882 0.492 RESID 128 (Y): N 117.683 117.683 119.520 -1.837 RESID 128 (Y): HA 4.501 4.501 4.502 -0.001 RESID 128 (Y): CA 58.050 58.050 57.624 0.426 RESID 128 (Y): CB 40.362 40.362 39.415 0.947 RESID 128 (Y): H 7.746 7.746 7.827 -0.081 RESID 129 (M): N 120.902 120.902 116.813 4.089 RESID 129 (M): HA 4.534 4.534 4.693 -0.159 RESID 129 (M): CA 53.516 53.516 53.616 -0.100 RESID 129 (M): CB 34.851 34.851 36.904 -2.053 RESID 129 (M): H 9.005 9.005 8.705 0.300 RESID 130 (L): N 121.514 121.514 116.486 5.028 RESID 130 (L): HA 4.464 4.464 5.222 -0.758 RESID 130 (L): CA 53.359 53.359 52.963 0.396 RESID 130 (L): CB 43.482 43.482 45.817 -2.335 RESID 130 (L): H 8.034 8.034 8.095 -0.061 RESID 131 (G): N 114.895 114.895 108.297 6.598 RESID 131 (G): CA 44.698 44.698 44.784 -0.086 RESID 131 (G): H 9.375 9.375 8.484 0.891 RESID 132 (S): N 113.692 113.692 117.065 -3.373 RESID 132 (S): HA 4.429 4.429 4.353 0.076 RESID 132 (S): CA 58.191 58.191 59.115 -0.924 RESID 132 (S): CB 63.938 63.938 63.415 0.523 RESID 132 (S): H 8.345 8.345 8.268 0.077 RESID 133 (A): N 125.505 125.505 123.645 1.860 RESID 133 (A): HA 4.437 4.437 4.568 -0.131 RESID 133 (A): CA 52.936 52.936 51.928 1.008 RESID 133 (A): CB 18.412 18.412 20.668 -2.256 RESID 133 (A): H 8.735 8.735 8.144 0.591 RESID 134 (M): N 120.707 120.707 122.561 -1.854 RESID 134 (M): HA 4.756 4.756 4.955 -0.199 RESID 134 (M): CA 54.242 54.242 54.443 -0.201 RESID 134 (M): CB 36.727 36.727 35.986 0.741 RESID 134 (M): H 8.686 8.686 8.745 -0.059 RESID 135 (S): N 116.235 116.235 115.222 1.013 RESID 135 (S): HA 4.375 4.375 4.483 -0.108 RESID 135 (S): CA 58.410 58.410 58.108 0.302 RESID 135 (S): CB 63.016 63.016 63.942 -0.926 RESID 135 (S): H 8.397 8.397 8.454 -0.057 RESID 136 (R): N 126.632 126.632 124.900 1.732 RESID 136 (R): HA 4.406 4.406 4.719 -0.313 RESID 136 (R): CA 54.783 54.783 53.616 1.167 RESID 136 (R): CB 29.040 29.040 29.807 -0.767 RESID 136 (R): H 8.668 8.668 8.673 -0.005 RESID 137 (P): HA 4.422 4.422 4.610 -0.188 RESID 137 (P): CA 62.327 62.327 62.670 -0.343 RESID 137 (P): CB 32.269 32.269 32.749 -0.480 RESID 138 (I): N 122.521 122.521 120.608 1.913 RESID 138 (I): HA 4.148 4.148 4.147 0.001 RESID 138 (I): CA 60.916 60.916 60.763 0.153 RESID 138 (I): CB 36.234 36.234 38.877 -2.643 RESID 138 (I): H 8.603 8.603 8.131 0.472 RESID 139 (I): N 126.683 126.683 125.554 1.129 RESID 139 (I): HA 3.927 3.927 3.829 0.098 RESID 139 (I): CA 58.700 58.700 58.566 0.134 RESID 139 (I): CB 39.345 39.345 41.195 -1.850 RESID 139 (I): H 6.514 6.514 8.031 -1.517 RESID 140 (H): N 121.997 121.997 121.549 0.448 RESID 140 (H): HA 4.918 4.918 4.423 0.495 RESID 140 (H): CA 54.065 54.065 55.425 -1.360 RESID 140 (H): CB 29.466 29.466 28.310 1.156 RESID 140 (H): H 8.203 8.203 7.506 0.697 RESID 141 (F): N 124.334 124.334 124.245 0.089 RESID 141 (F): HA 4.348 4.348 4.579 -0.231 RESID 141 (F): CA 59.251 59.251 58.429 0.822 RESID 141 (F): CB 41.448 41.448 39.913 1.534 RESID 141 (F): H 10.160 10.160 8.186 1.974 RESID 142 (G): N 108.368 108.368 107.203 1.165 RESID 142 (G): CA 45.516 45.516 45.134 0.382 RESID 142 (G): H 8.984 8.984 7.894 1.090 RESID 143 (S): N 111.819 111.819 115.390 -3.571 RESID 143 (S): HA 4.810 4.810 4.628 0.182 RESID 143 (S): CA 56.498 56.498 56.544 -0.046 RESID 143 (S): CB 65.964 65.964 65.191 0.773 RESID 143 (S): H 7.334 7.334 7.736 -0.402 RESID 144 (D): N 124.249 124.249 122.521 1.728 RESID 144 (D): HA 4.500 4.500 4.479 0.021 RESID 144 (D): CA 57.493 57.493 57.144 0.349 RESID 144 (D): CB 40.664 40.664 40.632 0.032 RESID 144 (D): H 9.014 9.014 8.793 0.221 RESID 145 (Y): N 118.991 118.991 115.411 3.580 RESID 145 (Y): HA 4.196 4.196 4.405 -0.209 RESID 145 (Y): CA 61.351 61.351 59.404 1.947 RESID 145 (Y): CB 38.075 38.075 36.998 1.077 RESID 145 (Y): H 8.551 8.551 7.647 0.904 RESID 146 (E): N 119.217 119.217 120.243 -1.026 RESID 146 (E): HA 3.563 3.563 4.416 -0.853 RESID 146 (E): CA 59.921 59.921 58.864 1.057 RESID 146 (E): CB 30.297 30.297 29.437 0.860 RESID 146 (E): H 7.741 7.741 7.626 0.115 RESID 147 (D): N 119.565 119.565 120.837 -1.272 RESID 147 (D): HA 4.498 4.498 4.618 -0.120 RESID 147 (D): CA 58.185 58.185 57.528 0.657 RESID 147 (D): CB 40.598 40.598 41.093 -0.495 RESID 147 (D): H 8.139 8.139 8.375 -0.236 RESID 148 (R): N 120.296 120.296 118.344 1.952 RESID 148 (R): HA 4.004 4.004 4.128 -0.124 RESID 148 (R): CA 59.393 59.393 58.627 0.766 RESID 148 (R): CB 29.910 29.910 29.877 0.033 RESID 148 (R): H 8.181 8.181 7.793 0.388 RESID 149 (Y): N 121.152 121.152 121.706 -0.554 RESID 149 (Y): HA 3.819 3.819 4.198 -0.379 RESID 149 (Y): CA 62.195 62.195 60.185 2.010 RESID 149 (Y): CB 37.808 37.808 38.284 -0.476 RESID 149 (Y): H 8.333 8.333 7.591 0.742 RESID 150 (Y): N 120.365 120.365 120.869 -0.504 RESID 150 (Y): HA 4.122 4.122 3.433 0.689 RESID 150 (Y): CA 62.969 62.969 60.606 2.363 RESID 150 (Y): CB 38.207 38.207 37.925 0.282 RESID 150 (Y): H 8.942 8.942 8.159 0.783 RESID 151 (R): N 117.982 117.982 115.866 2.116 RESID 151 (R): HA 3.938 3.938 3.474 0.464 RESID 151 (R): CA 59.940 59.940 58.314 1.626 RESID 151 (R): CB 29.731 29.731 29.435 0.296 RESID 151 (R): H 7.938 7.938 7.516 0.422 RESID 152 (E): N 116.389 116.389 118.420 -2.031 RESID 152 (E): HA 4.059 4.059 4.000 0.059 RESID 152 (E): CA 57.990 57.990 58.803 -0.813 RESID 152 (E): CB 29.915 29.915 29.485 0.430 RESID 152 (E): H 8.068 8.068 7.720 0.348 RESID 153 (N): N 114.690 114.690 115.037 -0.347 RESID 153 (N): HA 4.406 4.406 4.450 -0.044 RESID 153 (N): CA 54.814 54.814 53.279 1.535 RESID 153 (N): CB 41.178 41.178 37.986 3.192 RESID 153 (N): H 7.525 7.525 7.469 0.056 RESID 154 (M): N 119.058 119.058 121.482 -2.424 RESID 154 (M): HA 3.417 3.417 3.714 -0.297 RESID 154 (M): CA 59.193 59.193 58.922 0.271 RESID 154 (M): CB 30.258 30.258 31.980 -1.722 RESID 154 (M): H 7.993 7.993 7.223 0.770 RESID 155 (H): N 116.083 116.083 115.808 0.275 RESID 155 (H): HA 4.208 4.208 4.368 -0.160 RESID 155 (H): CA 57.382 57.382 57.961 -0.579 RESID 155 (H): CB 28.955 28.955 29.590 -0.635 RESID 155 (H): H 7.988 7.988 8.093 -0.105 RESID 156 (R): N 118.993 118.993 117.698 1.295 RESID 156 (R): HA 4.133 4.133 4.367 -0.234 RESID 156 (R): CA 56.135 56.135 56.740 -0.605 RESID 156 (R): CB 30.521 30.521 30.487 0.034 RESID 156 (R): H 7.488 7.488 7.328 0.160 RESID 157 (Y): N 121.321 121.321 119.137 2.184 RESID 157 (Y): HA 4.991 4.991 4.800 0.191 RESID 157 (Y): CA 52.644 52.644 53.898 -1.254 RESID 157 (Y): CB 34.873 34.873 38.074 -3.201 RESID 157 (Y): H 7.433 7.433 7.347 0.086 RESID 158 (P): HA 4.338 4.338 4.347 -0.009 RESID 158 (P): CA 63.651 63.651 62.419 1.232 RESID 158 (P): CB 32.005 32.005 32.966 -0.961 RESID 159 (N): N 116.696 116.696 116.297 0.399 RESID 159 (N): HA 4.690 4.690 4.591 0.099 RESID 159 (N): CA 51.997 51.997 53.684 -1.687 RESID 159 (N): CB 38.375 38.375 39.103 -0.728 RESID 159 (N): H 8.673 8.673 8.496 0.177 RESID 160 (Q): N 114.313 114.313 117.736 -3.423 RESID 160 (Q): HA 4.523 4.523 4.718 -0.195 RESID 160 (Q): CA 54.286 54.286 54.430 -0.144 RESID 160 (Q): CB 32.975 32.975 33.029 -0.054 RESID 160 (Q): H 7.319 7.319 7.682 -0.363 RESID 161 (V): N 112.569 112.569 115.615 -3.046 RESID 161 (V): HA 4.927 4.927 4.479 0.448 RESID 161 (V): CA 58.651 58.651 61.149 -2.498 RESID 161 (V): CB 33.812 33.812 33.898 -0.086 RESID 161 (V): H 8.477 8.477 8.237 0.240 RESID 162 (Y): N 121.525 121.525 125.787 -4.262 RESID 162 (Y): HA 5.507 5.507 5.358 0.149 RESID 162 (Y): CA 57.133 57.133 56.262 0.871 RESID 162 (Y): CB 41.970 41.970 40.913 1.057 RESID 162 (Y): H 8.490 8.490 8.615 -0.125 RESID 163 (Y): N 111.081 111.081 119.869 -8.788 RESID 163 (Y): HA 4.758 4.758 5.192 -0.434 RESID 163 (Y): CA 55.367 55.367 56.604 -1.237 RESID 163 (Y): CB 40.401 40.401 40.123 0.278 RESID 163 (Y): H 8.593 8.593 8.662 -0.069 RESID 165 (P): HA 4.490 4.490 4.471 0.019 RESID 165 (P): CA 62.967 62.967 63.232 -0.265 RESID 165 (P): CB 32.372 32.372 32.194 0.178 RESID 166 (M): N 121.408 121.408 117.774 3.634 RESID 166 (M): HA 4.438 4.438 4.117 0.321 RESID 166 (M): CA 57.081 57.081 55.064 2.017 RESID 166 (M): CB 32.165 32.165 30.524 1.641 RESID 166 (M): H 9.013 9.013 8.646 0.367 RESID 167 (D): N 119.933 119.933 119.647 0.286 RESID 167 (D): HA 4.754 4.754 4.582 0.172 RESID 167 (D): CA 52.485 52.485 55.776 -3.291 RESID 167 (D): CB 38.802 38.802 41.660 -2.858 RESID 167 (D): H 8.176 8.176 8.665 -0.489 RESID 168 (E): N 116.934 116.934 115.289 1.645 RESID 168 (E): HA 4.308 4.308 4.252 0.056 RESID 168 (E): CA 58.638 58.638 56.491 2.147 RESID 168 (E): CB 29.185 29.185 31.561 -2.376 RESID 168 (E): H 8.332 8.332 8.086 0.246 RESID 170 (S): N 116.603 116.603 115.211 1.392 RESID 170 (S): HA 4.374 4.374 4.460 -0.086 RESID 170 (S): CA 58.475 58.475 56.878 1.597 RESID 170 (S): CB 63.677 63.677 65.966 -2.289 RESID 170 (S): H 8.560 8.560 7.353 1.207 RESID 172 (Q): N 120.404 120.404 115.564 4.840 RESID 172 (Q): HA 4.750 4.750 4.471 0.279 RESID 172 (Q): CA 59.899 59.899 55.098 4.801 RESID 172 (Q): CB 29.023 29.023 30.934 -1.911 RESID 172 (Q): H 8.635 8.635 7.882 0.753 RESID 173 (N): N 116.470 116.470 119.318 -2.848 RESID 173 (N): HA 4.237 4.237 4.209 0.028 RESID 173 (N): CA 56.470 56.470 55.868 0.602 RESID 173 (N): CB 37.812 37.812 38.460 -0.648 RESID 173 (N): H 8.352 8.352 8.915 -0.563 RESID 174 (N): N 118.500 118.500 119.195 -0.695 RESID 174 (N): HA 4.534 4.534 4.593 -0.059 RESID 174 (N): CA 55.905 55.905 55.329 0.576 RESID 174 (N): CB 37.760 37.760 38.149 -0.389 RESID 174 (N): H 8.602 8.602 8.394 0.208 RESID 175 (F): CB 39.641 39.641 38.321 1.320 RESID 176 (V): N 120.134 120.134 120.357 -0.223 RESID 176 (V): HA 3.564 3.564 2.675 0.889 RESID 176 (V): CA 67.737 67.737 65.209 2.528 RESID 176 (V): CB 31.951 31.951 29.928 2.023 RESID 176 (V): H 9.002 9.002 7.266 1.736 RESID 177 (H): N 117.217 117.217 118.672 -1.455 RESID 177 (H): HA 4.304 4.304 4.165 0.139 RESID 177 (H): CA 59.781 59.781 60.341 -0.560 RESID 177 (H): CB 28.264 28.264 29.580 -1.316 RESID 177 (H): H 8.330 8.330 7.917 0.413 RESID 178 (D): N 118.497 118.497 119.227 -0.730 RESID 178 (D): HA 4.500 4.500 4.598 -0.098 RESID 178 (D): CA 57.423 57.423 56.453 0.970 RESID 178 (D): CB 41.792 41.792 41.071 0.721 RESID 178 (D): H 7.696 7.696 7.913 -0.217 RESID 179 (C): N 119.012 119.012 120.020 -1.008 RESID 179 (C): HA 4.753 4.753 4.290 0.463 RESID 179 (C): CA 58.466 58.466 62.140 -3.674 RESID 179 (C): CB 40.758 40.758 25.814 14.944 RESID 179 (C): H 8.037 8.037 7.346 0.691 RESID 180 (V): N 125.063 125.063 119.176 5.887 RESID 180 (V): HA 3.667 3.667 3.672 -0.005 RESID 180 (V): CA 66.293 66.293 66.507 -0.214 RESID 180 (V): CB 32.028 32.028 31.058 0.970 RESID 180 (V): H 9.212 9.212 8.442 0.770 RESID 181 (N): N 116.153 116.153 119.306 -3.153 RESID 181 (N): HA 4.311 4.311 4.416 -0.105 RESID 181 (N): CA 56.622 56.622 56.398 0.224 RESID 181 (N): CB 38.749 38.749 38.338 0.411 RESID 181 (N): H 7.626 7.626 7.523 0.103 RESID 182 (I): N 118.637 118.637 119.771 -1.134 RESID 182 (I): HA 3.787 3.787 3.746 0.041 RESID 182 (I): CA 62.078 62.078 63.983 -1.905 RESID 182 (I): CB 36.535 36.535 36.548 -0.013 RESID 182 (I): H 8.610 8.610 8.559 0.051 RESID 183 (T): N 118.229 118.229 117.761 0.468 RESID 183 (T): HA 4.097 4.097 4.038 0.059 RESID 183 (T): CA 68.834 68.834 67.338 1.496 RESID 183 (T): CB 68.258 68.258 68.808 -0.550 RESID 183 (T): H 8.140 8.140 8.134 0.006 RESID 184 (I): N 120.906 120.906 121.362 -0.456 RESID 184 (I): HA 3.666 3.666 3.912 -0.246 RESID 184 (I): CA 66.259 66.259 63.572 2.687 RESID 184 (I): CB 36.824 36.824 37.965 -1.141 RESID 184 (I): H 8.450 8.450 8.235 0.215 RESID 185 (K): N 123.208 123.208 121.390 1.818 RESID 185 (K): HA 4.067 4.067 3.864 0.203 RESID 185 (K): CA 59.987 59.987 60.232 -0.245 RESID 185 (K): CB 32.119 32.119 32.173 -0.054 RESID 185 (K): H 8.067 8.067 8.393 -0.326 RESID 186 (Q): N 116.879 116.879 118.168 -1.289 RESID 186 (Q): HA 4.059 4.059 3.994 0.065 RESID 186 (Q): CA 58.010 58.010 58.828 -0.818 RESID 186 (Q): CB 27.982 27.982 28.222 -0.240 RESID 186 (Q): H 8.493 8.493 8.345 0.148 RESID 187 (H): N 119.676 119.676 121.328 -1.652 RESID 187 (H): HA 4.579 4.579 4.397 0.182 RESID 187 (H): CA 59.465 59.465 59.575 -0.110 RESID 187 (H): CB 31.628 31.628 29.685 1.943 RESID 187 (H): H 8.435 8.435 7.709 0.726 RESID 188 (T): N 114.500 114.500 115.784 -1.284 RESID 188 (T): HA 4.090 4.090 3.765 0.325 RESID 188 (T): CA 66.210 66.210 65.794 0.416 RESID 188 (T): CB 68.800 68.800 68.458 0.342 RESID 188 (T): H 8.440 8.440 8.381 0.059 RESID 189 (V): N 122.934 122.934 121.235 1.699 RESID 189 (V): HA 3.838 3.838 3.799 0.039 RESID 189 (V): CA 65.832 65.832 65.410 0.422 RESID 189 (V): CB 31.897 31.897 31.909 -0.012 RESID 189 (V): H 8.057 8.057 7.979 0.078 RESID 190 (T): N 115.101 115.101 112.998 2.103 RESID 190 (T): HA 4.140 4.140 4.098 0.042 RESID 190 (T): CA 64.907 64.907 66.586 -1.679 RESID 190 (T): CB 69.041 69.041 68.009 1.032 RESID 190 (T): H 8.131 8.131 7.732 0.399 RESID 191 (T): N 114.546 114.546 119.652 -5.106 RESID 191 (T): HA 4.092 4.092 3.842 0.250 RESID 191 (T): CA 64.801 64.801 67.773 -2.972 RESID 191 (T): CB 69.145 69.145 68.057 1.088 RESID 191 (T): H 8.011 8.011 7.969 0.042 RESID 192 (T): N 117.876 117.876 114.545 3.331 RESID 192 (T): HA 4.373 4.373 4.634 -0.261 RESID 192 (T): CA 64.935 64.935 64.889 0.045 RESID 192 (T): CB 69.043 69.043 68.455 0.588 RESID 192 (T): H 8.224 8.224 7.590 0.634 RESID 193 (T): N 116.232 116.232 117.730 -1.498 RESID 193 (T): HA 4.204 4.204 4.064 0.140 RESID 193 (T): CA 64.311 64.311 65.491 -1.180 RESID 193 (T): CB 68.981 68.981 68.763 0.219 RESID 193 (T): H 7.805 7.805 7.673 0.132 RESID 194 (K): N 119.843 119.843 118.797 1.046 RESID 194 (K): HA 4.384 4.384 4.357 0.027 RESID 194 (K): CA 56.220 56.220 55.466 0.754 RESID 194 (K): CB 32.527 32.527 32.353 0.174 RESID 194 (K): H 7.504 7.504 7.771 -0.267 RESID 195 (G): N 107.946 107.946 107.749 0.197 RESID 195 (G): CA 45.431 45.431 45.129 0.302 RESID 195 (G): H 7.924 7.924 7.581 0.343 RESID 196 (E): N 120.063 120.063 119.844 0.219 RESID 196 (E): HA 4.255 4.255 4.702 -0.447 RESID 196 (E): CA 55.597 55.597 54.554 1.043 RESID 196 (E): CB 31.073 31.073 33.008 -1.935 RESID 196 (E): H 7.465 7.465 8.301 -0.836 RESID 197 (N): N 119.350 119.350 118.839 0.511 RESID 197 (N): HA 4.657 4.657 5.037 -0.381 RESID 197 (N): CA 52.673 52.673 53.121 -0.448 RESID 197 (N): CB 40.827 40.827 39.880 0.947 RESID 197 (N): H 8.458 8.458 8.667 -0.209 RESID 198 (F): N 121.688 121.688 121.490 0.198 RESID 198 (F): HA 5.317 5.317 4.767 0.550 RESID 198 (F): CA 56.571 56.571 56.386 0.185 RESID 198 (F): CB 40.093 40.093 42.443 -2.350 RESID 198 (F): H 8.709 8.709 8.678 0.031 RESID 199 (T): N 115.904 115.904 115.368 0.536 RESID 199 (T): HA 4.624 4.624 4.600 0.024 RESID 199 (T): CA 60.343 60.343 61.025 -0.682 RESID 199 (T): CB 72.033 72.033 70.521 1.512 RESID 199 (T): H 9.547 9.547 8.995 0.552 RESID 200 (E): N 119.988 119.988 121.197 -1.209 RESID 200 (E): HA 4.067 4.067 4.005 0.062 RESID 200 (E): CA 60.027 60.027 59.870 0.157 RESID 200 (E): CB 28.976 28.976 28.768 0.208 RESID 200 (E): H 9.132 9.132 8.926 0.206 RESID 201 (T): N 116.221 116.221 116.374 -0.153 RESID 201 (T): HA 3.796 3.796 4.077 -0.281 RESID 201 (T): CA 66.781 66.781 66.575 0.206 RESID 201 (T): CB 68.581 68.581 68.492 0.089 RESID 201 (T): H 7.934 7.934 8.119 -0.185 RESID 202 (D): N 120.001 120.001 122.834 -2.833 RESID 202 (D): HA 4.598 4.598 4.542 0.056 RESID 202 (D): CA 57.984 57.984 58.128 -0.144 RESID 202 (D): CB 41.756 41.756 41.029 0.727 RESID 202 (D): H 7.503 7.503 8.142 -0.639 RESID 203 (V): N 119.529 119.529 119.441 0.088 RESID 203 (V): HA 3.279 3.279 3.653 -0.374 RESID 203 (V): CA 67.817 67.817 66.007 1.810 RESID 203 (V): CB 31.528 31.528 31.211 0.317 RESID 203 (V): H 8.209 8.209 7.750 0.459 RESID 204 (K): N 119.051 119.051 120.756 -1.705 RESID 204 (K): HA 4.082 4.082 4.240 -0.158 RESID 204 (K): CA 59.268 59.268 59.538 -0.270 RESID 204 (K): CB 31.979 31.979 32.713 -0.734 RESID 204 (K): H 7.714 7.714 8.242 -0.528 RESID 205 (M): N 118.581 118.581 116.242 2.339 RESID 205 (M): HA 4.167 4.167 4.410 -0.243 RESID 205 (M): CA 59.984 59.984 58.661 1.323 RESID 205 (M): CB 32.933 32.933 33.024 -0.091 RESID 205 (M): H 8.182 8.182 8.314 -0.132 RESID 206 (M): N 118.259 118.259 117.615 0.644 RESID 206 (M): HA 3.561 3.561 4.095 -0.534 RESID 206 (M): CA 59.967 59.967 58.371 1.596 RESID 206 (M): CB 33.824 33.824 31.903 1.921 RESID 206 (M): H 8.691 8.691 7.782 0.909 RESID 207 (E): N 118.878 118.878 119.996 -1.118 RESID 207 (E): HA 3.658 3.658 3.913 -0.255 RESID 207 (E): CA 60.702 60.702 59.241 1.461 RESID 207 (E): CB 29.000 29.000 29.292 -0.292 RESID 207 (E): H 8.544 8.544 8.144 0.400 RESID 208 (R): N 116.694 116.694 117.640 -0.946 RESID 208 (R): HA 4.228 4.228 3.991 0.237 RESID 208 (R): CA 58.554 58.554 59.148 -0.594 RESID 208 (R): CB 30.136 30.136 29.972 0.164 RESID 208 (R): H 7.289 7.289 7.602 -0.313 RESID 209 (V): N 119.035 119.035 116.081 2.954 RESID 209 (V): HA 3.837 3.837 4.003 -0.166 RESID 209 (V): CA 65.766 65.766 65.592 0.174 RESID 209 (V): CB 32.213 32.213 31.868 0.345 RESID 209 (V): H 8.279 8.279 7.397 0.882 RESID 210 (V): N 121.668 121.668 116.945 4.723 RESID 210 (V): HA 3.597 3.597 3.765 -0.168 RESID 210 (V): CA 66.639 66.639 65.569 1.070 RESID 210 (V): CB 31.097 31.097 30.449 0.648 RESID 210 (V): H 9.183 9.183 7.709 1.474 RESID 211 (E): N 120.770 120.770 120.791 -0.021 RESID 211 (E): HA 3.603 3.603 3.823 -0.220 RESID 211 (E): CA 61.132 61.132 60.307 0.825 RESID 211 (E): CB 29.153 29.153 28.923 0.230 RESID 211 (E): H 8.041 8.041 7.683 0.358 RESID 212 (Q): N 114.580 114.580 117.612 -3.032 RESID 212 (Q): HA 3.662 3.662 4.116 -0.454 RESID 212 (Q): CA 58.509 58.509 58.049 0.460 RESID 212 (Q): CB 27.824 27.824 27.872 -0.048 RESID 212 (Q): H 7.096 7.096 7.961 -0.865 RESID 213 (M): N 119.748 119.748 121.305 -1.557 RESID 213 (M): HA 4.167 4.167 4.214 -0.047 RESID 213 (M): CA 59.928 59.928 59.339 0.589 RESID 213 (M): CB 34.529 34.529 32.780 1.749 RESID 213 (M): H 8.145 8.145 7.909 0.236 RESID 214 (C): N 119.538 119.538 119.357 0.181 RESID 214 (C): HA 4.427 4.427 4.189 0.238 RESID 214 (C): CA 59.838 59.838 62.354 -2.516 RESID 214 (C): CB 41.798 41.798 25.666 16.131 RESID 214 (C): H 9.275 9.275 8.332 0.943 RESID 215 (I): N 123.982 123.982 121.445 2.537 RESID 215 (I): HA 3.579 3.579 3.832 -0.253 RESID 215 (I): CA 66.649 66.649 65.885 0.764 RESID 215 (I): CB 38.152 38.152 37.968 0.184 RESID 215 (I): H 8.434 8.434 8.356 0.078 RESID 216 (T): N 118.728 118.728 116.483 2.245 RESID 216 (T): HA 3.835 3.835 3.985 -0.150 RESID 216 (T): CA 67.425 67.425 67.109 0.316 RESID 216 (T): CB 68.035 68.035 68.348 -0.313 RESID 216 (T): H 8.097 8.097 8.220 -0.123 RESID 217 (Q): N 122.368 122.368 121.061 1.307 RESID 217 (Q): HA 3.662 3.662 4.144 -0.482 RESID 217 (Q): CA 58.462 58.462 58.566 -0.104 RESID 217 (Q): CB 28.075 28.075 28.500 -0.425 RESID 217 (Q): H 8.637 8.637 7.733 0.904 RESID 218 (Y): N 121.512 121.512 122.587 -1.075 RESID 218 (Y): HA 2.929 2.929 4.020 -1.091 RESID 218 (Y): CA 61.904 61.904 61.564 0.340 RESID 218 (Y): CB 37.075 37.075 38.470 -1.395 RESID 218 (Y): H 8.705 8.705 8.967 -0.262 RESID 219 (K): N 120.801 120.801 117.451 3.350 RESID 219 (K): HA 3.667 3.667 3.625 0.042 RESID 219 (K): CA 60.001 60.001 57.831 2.170 RESID 219 (K): CB 31.732 31.732 31.562 0.170 RESID 219 (K): H 8.232 8.232 8.406 -0.174 RESID 220 (R): HA 3.978 3.978 3.975 0.003 RESID 220 (R): CA 59.013 59.013 59.351 -0.338 RESID 220 (R): CB 30.028 30.028 30.190 -0.162 RESID 221 (E): N 119.690 119.690 118.626 1.064 RESID 221 (E): HA 4.035 4.035 4.156 -0.121 RESID 221 (E): CA 58.006 58.006 57.965 0.041 RESID 221 (E): CB 29.270 29.270 28.680 0.590 RESID 221 (E): H 8.521 8.521 7.951 0.570 RESID 222 (S): N 115.963 115.963 116.305 -0.342 RESID 222 (S): HA 3.884 3.884 3.876 0.008 RESID 222 (S): CA 61.500 61.500 61.577 -0.077 RESID 222 (S): CB 62.207 62.207 61.854 0.353 RESID 222 (S): H 8.543 8.543 8.140 0.403 RESID 223 (Q): N 120.695 120.695 120.497 0.198 RESID 223 (Q): HA 4.152 4.152 3.867 0.285 RESID 223 (Q): CA 58.646 58.646 58.419 0.227 RESID 223 (Q): CB 28.299 28.299 28.417 -0.118 RESID 223 (Q): H 7.486 7.486 7.368 0.118 RESID 224 (A): N 120.905 120.905 121.040 -0.135 RESID 224 (A): HA 4.169 4.169 4.112 0.057 RESID 224 (A): CA 54.404 54.404 54.328 0.076 RESID 224 (A): CB 18.233 18.233 18.259 -0.025 RESID 224 (A): H 7.497 7.497 7.342 0.155 RESID 225 (Y): N 119.969 119.969 121.488 -1.519 RESID 225 (Y): HA 4.080 4.080 4.112 -0.032 RESID 225 (Y): CA 61.060 61.060 60.932 0.128 RESID 225 (Y): CB 39.008 39.008 38.487 0.521 RESID 225 (Y): H 8.215 8.215 7.728 0.487 RESID 226 (Y): N 117.988 117.988 117.111 0.877 RESID 226 (Y): HA 4.319 4.319 3.952 0.367 RESID 226 (Y): CA 59.543 59.543 58.400 1.143 RESID 226 (Y): CB 37.769 37.769 36.709 1.060 RESID 226 (Y): H 8.022 8.022 8.444 -0.422 RESID 227 (Q): N 118.911 118.911 118.869 0.042 RESID 227 (Q): HA 4.189 4.189 4.170 0.019 RESID 227 (Q): CA 57.002 57.002 57.063 -0.062 RESID 227 (Q): CB 28.740 28.740 27.496 1.244 RESID 227 (Q): H 7.838 7.838 7.701 0.137 RESID 228 (R): N 119.910 119.910 119.506 0.404 RESID 228 (R): HA 4.207 4.207 4.135 0.072 RESID 228 (R): CA 57.338 57.338 58.148 -0.810 RESID 228 (R): CB 30.390 30.390 29.779 0.611 RESID 228 (R): H 7.862 7.862 7.828 0.034 RESID 229 (G): N 108.627 108.627 104.973 3.654 RESID 229 (G): CA 45.477 45.477 45.383 0.094 RESID 229 (G): H 8.092 8.092 8.026 0.066 RESID 230 (S): N 115.141 115.141 117.664 -2.523 RESID 230 (S): HA 4.330 4.330 4.299 0.031 RESID 230 (S): CA 58.650 58.650 59.796 -1.146 RESID 230 (S): CB 63.641 63.641 63.718 -0.077 RESID 230 (S): H 8.050 8.050 7.610 0.440 N HA C CA CB H RESID 92 (G): 2.947 ----- ----- 0.112 ----- 0.072 RESID 93 (G): 0.733 ----- ----- 0.660 ----- 0.110 RESID 94 (G): 1.389 ----- ----- 0.104 ----- -0.026 RESID 95 (T): 1.440 -0.626 ----- 0.480 -0.954 -0.243 RESID 96 (H): 2.610 -0.134 ----- -0.007 -1.686 0.315 RESID 97 (S): -0.113 -0.322 ----- 0.310 -0.599 -0.427 RESID 98 (Q): 0.571 -0.470 ----- 0.519 -1.074 -0.068 RESID 99 (W): -1.369 -0.103 ----- -0.647 -1.201 -0.227 RESID 100 (N): 0.033 0.444 ----- 1.180 -1.486 0.443 RESID 101 (K): 1.890 0.369 ----- -0.275 0.015 0.037 RESID 102 (P): ----- 0.125 ----- -0.579 -0.413 ----- RESID 103 (S): 4.504 -0.083 ----- 0.383 -0.274 0.902 RESID 104 (K): 2.421 -0.126 ----- -0.066 -1.044 -0.243 RESID 105 (P): ----- -0.158 ----- 0.198 -0.392 ----- RESID 106 (K): 2.246 -0.447 ----- 0.782 -2.403 -0.309 RESID 107 (T): 1.517 -0.543 ----- 0.543 -0.956 -0.649 RESID 108 (N): 1.910 -0.328 ----- 0.899 -1.646 -0.176 RESID 109 (M): 1.619 -0.079 ----- 0.248 0.140 -0.186 RESID 110 (K): 1.435 0.321 ----- -0.529 1.270 -0.003 RESID 111 (H): 0.857 0.251 ----- -1.686 -0.753 0.178 RESID 112 (M): -1.442 -0.209 ----- 1.033 -2.139 0.389 RESID 113 (A): 3.608 -0.876 ----- 0.882 -2.678 -0.427 RESID 114 (G): 0.521 ----- ----- -0.637 ----- 0.117 RESID 115 (A): 2.484 -0.387 ----- 0.355 -1.097 0.131 RESID 116 (A): 0.597 -0.178 ----- 0.001 0.291 -0.481 RESID 117 (A): 1.471 -0.404 ----- 0.600 -1.134 0.486 RESID 118 (A): 0.747 -0.417 ----- 0.617 -1.626 -0.073 RESID 119 (G): -3.413 ----- ----- -0.575 ----- -0.308 RESID 120 (A): -2.272 -0.015 ----- 0.516 -0.176 0.260 RESID 121 (V): 5.740 0.358 ----- -1.235 2.861 -0.635 RESID 122 (V): 3.382 0.124 ----- -1.482 0.380 0.993 RESID 123 (G): 1.382 ----- ----- 0.327 ----- -0.071 RESID 124 (G): 0.742 ----- ----- 0.386 ----- 0.112 RESID 125 (L): 0.521 0.132 ----- -1.153 0.379 0.498 RESID 126 (G): 2.669 ----- ----- -0.049 ----- -0.211 RESID 127 (G): 1.189 ----- ----- 0.171 ----- 0.492 RESID 128 (Y): -1.837 -0.001 ----- 0.426 0.947 -0.081 RESID 129 (M): 4.089 -0.159 ----- -0.100 -2.053 0.300 RESID 130 (L): 5.028 -0.758 ----- 0.396 -2.335 -0.061 RESID 131 (G): 6.598 ----- ----- -0.086 ----- 0.891 RESID 132 (S): -3.373 0.076 ----- -0.924 0.523 0.077 RESID 133 (A): 1.860 -0.131 ----- 1.008 -2.256 0.591 RESID 134 (M): -1.854 -0.199 ----- -0.201 0.741 -0.059 RESID 135 (S): 1.013 -0.108 ----- 0.302 -0.926 -0.057 RESID 136 (R): 1.732 -0.313 ----- 1.167 -0.767 -0.005 RESID 137 (P): ----- -0.188 ----- -0.343 -0.480 ----- RESID 138 (I): 1.913 0.001 ----- 0.153 -2.643 0.472 RESID 139 (I): 1.129 0.098 ----- 0.134 -1.850 -1.517 RESID 140 (H): 0.448 0.495 ----- -1.360 1.156 0.697 RESID 141 (F): 0.089 -0.231 ----- 0.822 1.534 1.974 RESID 142 (G): 1.165 ----- ----- 0.382 ----- 1.090 RESID 143 (S): -3.571 0.182 ----- -0.046 0.773 -0.402 RESID 144 (D): 1.728 0.021 ----- 0.349 0.032 0.221 RESID 145 (Y): 3.580 -0.209 ----- 1.947 1.077 0.904 RESID 146 (E): -1.026 -0.853 ----- 1.057 0.860 0.115 RESID 147 (D): -1.272 -0.120 ----- 0.657 -0.495 -0.236 RESID 148 (R): 1.952 -0.124 ----- 0.766 0.033 0.388 RESID 149 (Y): -0.554 -0.379 ----- 2.010 -0.476 0.742 RESID 150 (Y): -0.504 0.689 ----- 2.363 0.282 0.783 RESID 151 (R): 2.116 0.464 ----- 1.626 0.296 0.422 RESID 152 (E): -2.031 0.059 ----- -0.813 0.430 0.348 RESID 153 (N): -0.347 -0.044 ----- 1.535 3.192 0.056 RESID 154 (M): -2.424 -0.297 ----- 0.271 -1.722 0.770 RESID 155 (H): 0.275 -0.160 ----- -0.579 -0.635 -0.105 RESID 156 (R): 1.295 -0.234 ----- -0.605 0.034 0.160 RESID 157 (Y): 2.184 0.191 ----- -1.254 -3.201 0.086 RESID 158 (P): ----- -0.009 ----- 1.232 -0.961 ----- RESID 159 (N): 0.399 0.099 ----- -1.687 -0.728 0.177 RESID 160 (Q): -3.423 -0.195 ----- -0.144 -0.054 -0.363 RESID 161 (V): -3.046 0.448 ----- -2.498 -0.086 0.240 RESID 162 (Y): -4.262 0.149 ----- 0.871 1.057 -0.125 RESID 163 (Y): -8.788 -0.434 ----- -1.237 0.278 -0.069 RESID 165 (P): ----- 0.019 ----- -0.265 0.178 ----- RESID 166 (M): 3.634 0.321 ----- 2.017 1.641 0.367 RESID 167 (D): 0.286 0.172 ----- -3.291 -2.858 -0.489 RESID 168 (E): 1.645 0.056 ----- 2.147 -2.376 0.246 RESID 170 (S): 1.392 -0.086 ----- 1.597 -2.289 1.207 RESID 172 (Q): 4.840 0.279 ----- 4.801 -1.911 0.753 RESID 173 (N): -2.848 0.028 ----- 0.602 -0.648 -0.563 RESID 174 (N): -0.695 -0.059 ----- 0.576 -0.389 0.208 RESID 175 (F): ----- ----- ----- ----- 1.320 ----- RESID 176 (V): -0.223 0.889 ----- 2.528 2.023 1.736 RESID 177 (H): -1.455 0.139 ----- -0.560 -1.316 0.413 RESID 178 (D): -0.730 -0.098 ----- 0.970 0.721 -0.217 RESID 179 (C): -1.008 0.463 ----- -3.674 14.944 0.691 RESID 180 (V): 5.887 -0.005 ----- -0.214 0.970 0.770 RESID 181 (N): -3.153 -0.105 ----- 0.224 0.411 0.103 RESID 182 (I): -1.134 0.041 ----- -1.905 -0.013 0.051 RESID 183 (T): 0.468 0.059 ----- 1.496 -0.550 0.006 RESID 184 (I): -0.456 -0.246 ----- 2.687 -1.141 0.215 RESID 185 (K): 1.818 0.203 ----- -0.245 -0.054 -0.326 RESID 186 (Q): -1.289 0.065 ----- -0.818 -0.240 0.148 RESID 187 (H): -1.652 0.182 ----- -0.110 1.943 0.726 RESID 188 (T): -1.284 0.325 ----- 0.416 0.342 0.059 RESID 189 (V): 1.699 0.039 ----- 0.422 -0.012 0.078 RESID 190 (T): 2.103 0.042 ----- -1.679 1.032 0.399 RESID 191 (T): -5.106 0.250 ----- -2.972 1.088 0.042 RESID 192 (T): 3.331 -0.261 ----- 0.045 0.588 0.634 RESID 193 (T): -1.498 0.140 ----- -1.180 0.219 0.132 RESID 194 (K): 1.046 0.027 ----- 0.754 0.174 -0.267 RESID 195 (G): 0.197 ----- ----- 0.302 ----- 0.343 RESID 196 (E): 0.219 -0.447 ----- 1.043 -1.935 -0.836 RESID 197 (N): 0.511 -0.381 ----- -0.448 0.947 -0.209 RESID 198 (F): 0.198 0.550 ----- 0.185 -2.350 0.031 RESID 199 (T): 0.536 0.024 ----- -0.682 1.512 0.552 RESID 200 (E): -1.209 0.062 ----- 0.157 0.208 0.206 RESID 201 (T): -0.153 -0.281 ----- 0.206 0.089 -0.185 RESID 202 (D): -2.833 0.056 ----- -0.144 0.727 -0.639 RESID 203 (V): 0.088 -0.374 ----- 1.810 0.317 0.459 RESID 204 (K): -1.705 -0.158 ----- -0.270 -0.734 -0.528 RESID 205 (M): 2.339 -0.243 ----- 1.323 -0.091 -0.132 RESID 206 (M): 0.644 -0.534 ----- 1.596 1.921 0.909 RESID 207 (E): -1.118 -0.255 ----- 1.461 -0.292 0.400 RESID 208 (R): -0.946 0.237 ----- -0.594 0.164 -0.313 RESID 209 (V): 2.954 -0.166 ----- 0.174 0.345 0.882 RESID 210 (V): 4.723 -0.168 ----- 1.070 0.648 1.474 RESID 211 (E): -0.021 -0.220 ----- 0.825 0.230 0.358 RESID 212 (Q): -3.032 -0.454 ----- 0.460 -0.048 -0.865 RESID 213 (M): -1.557 -0.047 ----- 0.589 1.749 0.236 RESID 214 (C): 0.181 0.238 ----- -2.516 16.131 0.943 RESID 215 (I): 2.537 -0.253 ----- 0.764 0.184 0.078 RESID 216 (T): 2.245 -0.150 ----- 0.316 -0.313 -0.123 RESID 217 (Q): 1.307 -0.482 ----- -0.104 -0.425 0.904 RESID 218 (Y): -1.075 -1.091 ----- 0.340 -1.395 -0.262 RESID 219 (K): 3.350 0.042 ----- 2.170 0.170 -0.174 RESID 220 (R): ----- 0.003 ----- -0.338 -0.162 ----- RESID 221 (E): 1.064 -0.121 ----- 0.041 0.590 0.570 RESID 222 (S): -0.342 0.008 ----- -0.077 0.353 0.403 RESID 223 (Q): 0.198 0.285 ----- 0.227 -0.118 0.118 RESID 224 (A): -0.135 0.057 ----- 0.076 -0.025 0.155 RESID 225 (Y): -1.519 -0.032 ----- 0.128 0.521 0.487 RESID 226 (Y): 0.877 0.367 ----- 1.143 1.060 -0.422 RESID 227 (Q): 0.042 0.019 ----- -0.062 1.244 0.137 RESID 228 (R): 0.404 0.072 ----- -0.810 0.611 0.034 RESID 229 (G): 3.654 ----- ----- 0.094 ----- 0.066 RESID 230 (S): -2.523 0.031 ----- -1.146 -0.077 0.440 DATA CS_STAT_INFO N RMS: 2.368 ppm Count: 130 Average Difference: -0.476 +/- 2.329 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 149 Average Difference: 0.041 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.168 ppm Count: 136 Average Difference: -0.178 +/- 1.159 ppm DATA CS_STAT_INFO CB RMS: 2.315 ppm Count: 124 Average Difference: -0.064 +/- 2.323 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 130 Average Difference: -0.151 +/- 0.544 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 91 (Q): N 119.729 119.729 119.342 0.387 RESID 91 (Q): HA 4.407 4.407 4.652 -0.245 RESID 91 (Q): CA 55.969 55.969 55.406 0.563 RESID 91 (Q): CB 29.576 29.576 31.064 -1.488 RESID 91 (Q): H 8.267 8.267 8.594 -0.327 RESID 92 (G): N 110.081 110.081 108.545 1.536 RESID 92 (G): CA 45.115 45.115 44.999 0.116 RESID 92 (G): H 8.515 8.515 8.282 0.233 RESID 93 (G): N 108.748 108.748 105.851 2.897 RESID 93 (G): CA 45.228 45.228 45.372 -0.144 RESID 93 (G): H 8.331 8.331 9.645 -1.314 RESID 94 (G): N 108.857 108.857 108.591 0.266 RESID 94 (G): CA 45.172 45.172 45.053 0.119 RESID 94 (G): H 8.362 8.362 9.207 -0.845 RESID 95 (T): N 113.538 113.538 113.055 0.483 RESID 95 (T): HA 4.282 4.282 5.155 -0.873 RESID 95 (T): CA 61.906 61.906 61.437 0.469 RESID 95 (T): CB 69.711 69.711 71.564 -1.853 RESID 95 (T): H 8.129 8.129 9.109 -0.980 RESID 96 (H): N 121.027 121.027 118.465 2.562 RESID 96 (H): HA 4.713 4.713 5.273 -0.560 RESID 96 (H): CA 55.169 55.169 55.130 0.039 RESID 96 (H): CB 29.575 29.575 31.855 -2.280 RESID 96 (H): H 8.497 8.497 8.892 -0.395 RESID 97 (S): N 117.031 117.031 116.247 0.784 RESID 97 (S): HA 4.405 4.405 4.755 -0.350 RESID 97 (S): CA 58.379 58.379 57.591 0.788 RESID 97 (S): CB 63.535 63.535 64.356 -0.821 RESID 97 (S): H 8.275 8.275 9.018 -0.743 RESID 98 (Q): N 122.084 122.084 122.816 -0.732 RESID 98 (Q): HA 4.279 4.279 5.021 -0.742 RESID 98 (Q): CA 55.970 55.970 55.122 0.848 RESID 98 (Q): CB 29.157 29.157 30.294 -1.137 RESID 98 (Q): H 8.462 8.462 8.856 -0.394 RESID 99 (W): N 121.630 121.630 122.815 -1.185 RESID 99 (W): HA 4.676 4.676 5.359 -0.683 RESID 99 (W): CA 57.046 57.046 57.364 -0.318 RESID 99 (W): CB 29.440 29.440 31.331 -1.891 RESID 99 (W): H 8.086 8.086 9.085 -0.999 RESID 100 (N): N 120.591 120.591 120.771 -0.180 RESID 100 (N): HA 4.602 4.602 4.451 0.151 RESID 100 (N): CA 52.675 52.675 51.602 1.073 RESID 100 (N): CB 38.781 38.781 41.114 -2.333 RESID 100 (N): H 8.095 8.095 7.428 0.667 RESID 101 (K): N 122.656 122.656 120.933 1.723 RESID 101 (K): HA 4.435 4.435 4.155 0.280 RESID 101 (K): CA 54.139 54.139 54.422 -0.283 RESID 101 (K): CB 32.474 32.474 32.781 -0.306 RESID 101 (K): H 7.985 7.985 8.016 -0.031 RESID 102 (P): HA 4.425 4.425 4.315 0.110 RESID 102 (P): CA 63.065 63.065 63.784 -0.719 RESID 102 (P): CB 32.056 32.056 32.541 -0.485 RESID 103 (S): N 116.881 116.881 112.504 4.377 RESID 103 (S): HA 4.430 4.430 4.509 -0.079 RESID 103 (S): CA 57.973 57.973 57.662 0.311 RESID 103 (S): CB 63.669 63.669 64.036 -0.367 RESID 103 (S): H 8.420 8.420 7.519 0.901 RESID 104 (K): N 124.163 124.163 122.056 2.107 RESID 104 (K): HA 4.620 4.620 4.743 -0.123 RESID 104 (K): CA 54.160 54.160 53.923 0.237 RESID 104 (K): CB 32.606 32.606 33.909 -1.303 RESID 104 (K): H 8.321 8.321 8.306 0.015 RESID 105 (P): HA 4.412 4.412 4.564 -0.152 RESID 105 (P): CA 63.012 63.012 62.736 0.276 RESID 105 (P): CB 32.152 32.152 32.577 -0.425 RESID 106 (K): N 122.072 122.072 120.517 1.555 RESID 106 (K): HA 4.338 4.338 4.588 -0.250 RESID 106 (K): CA 56.299 56.299 56.209 0.090 RESID 106 (K): CB 32.928 32.928 33.165 -0.237 RESID 106 (K): H 8.516 8.516 8.446 0.070 RESID 107 (T): N 115.252 115.252 112.513 2.739 RESID 107 (T): HA 4.323 4.323 4.285 0.038 RESID 107 (T): CA 61.523 61.523 62.610 -1.087 RESID 107 (T): CB 69.778 69.778 68.749 1.029 RESID 107 (T): H 8.133 8.133 8.147 -0.014 RESID 108 (N): N 121.344 121.344 117.711 3.633 RESID 108 (N): HA 4.712 4.712 4.679 0.033 RESID 108 (N): CA 53.019 53.019 53.405 -0.386 RESID 108 (N): CB 38.728 38.728 38.290 0.438 RESID 108 (N): H 8.537 8.537 8.027 0.510 RESID 109 (M): N 121.309 121.309 120.879 0.430 RESID 109 (M): HA 4.437 4.437 4.448 -0.011 RESID 109 (M): CA 55.446 55.446 55.715 -0.269 RESID 109 (M): CB 32.809 32.809 32.198 0.611 RESID 109 (M): H 8.346 8.346 7.652 0.694 RESID 110 (K): N 122.292 122.292 122.164 0.128 RESID 110 (K): HA 4.237 4.237 4.835 -0.598 RESID 110 (K): CA 56.394 56.394 55.628 0.766 RESID 110 (K): CB 32.923 32.923 36.316 -3.393 RESID 110 (K): H 8.300 8.300 8.822 -0.522 RESID 111 (H): N 120.193 120.193 120.157 0.036 RESID 111 (H): HA 4.642 4.642 4.820 -0.178 RESID 111 (H): CA 55.391 55.391 55.503 -0.112 RESID 111 (H): CB 29.501 29.501 31.291 -1.790 RESID 111 (H): H 8.406 8.406 8.687 -0.281 RESID 112 (M): N 122.529 122.529 119.848 2.681 RESID 112 (M): HA 4.464 4.464 4.688 -0.224 RESID 112 (M): CA 55.125 55.125 54.702 0.423 RESID 112 (M): CB 32.930 32.930 35.279 -2.349 RESID 112 (M): H 8.326 8.326 7.758 0.568 RESID 113 (A): N 125.642 125.642 123.395 2.247 RESID 113 (A): HA 4.315 4.315 4.466 -0.151 RESID 113 (A): CA 52.521 52.521 51.435 1.086 RESID 113 (A): CB 19.181 19.181 19.423 -0.242 RESID 113 (A): H 8.370 8.370 8.093 0.277 RESID 114 (G): N 108.473 108.473 106.543 1.930 RESID 114 (G): CA 45.175 45.175 44.399 0.776 RESID 114 (G): H 8.373 8.373 8.067 0.306 RESID 115 (A): N 123.872 123.872 122.139 1.733 RESID 115 (A): HA 4.316 4.316 4.233 0.083 RESID 115 (A): CA 52.496 52.496 51.827 0.669 RESID 115 (A): CB 19.181 19.181 19.215 -0.034 RESID 115 (A): H 8.134 8.134 8.125 0.009 RESID 116 (A): N 123.172 123.172 123.357 -0.185 RESID 116 (A): HA 4.287 4.287 4.287 -0.000 RESID 116 (A): CA 52.464 52.464 51.686 0.778 RESID 116 (A): CB 19.180 19.180 19.463 -0.283 RESID 116 (A): H 8.268 8.268 8.188 0.080 RESID 117 (A): N 123.253 123.253 123.275 -0.022 RESID 117 (A): HA 4.277 4.277 4.243 0.034 RESID 117 (A): CA 52.383 52.383 52.101 0.282 RESID 117 (A): CB 19.156 19.156 19.503 -0.347 RESID 117 (A): H 8.169 8.169 8.373 -0.204 RESID 118 (A): N 123.225 123.225 123.594 -0.369 RESID 118 (A): HA 4.282 4.282 4.513 -0.231 RESID 118 (A): CA 52.469 52.469 51.657 0.812 RESID 118 (A): CB 19.129 19.129 20.319 -1.190 RESID 118 (A): H 8.204 8.204 8.232 -0.028 RESID 119 (G): N 107.906 107.906 113.234 -5.328 RESID 119 (G): CA 45.089 45.089 45.703 -0.614 RESID 119 (G): H 8.271 8.271 8.995 -0.724 RESID 120 (A): N 123.540 123.540 124.340 -0.800 RESID 120 (A): HA 4.339 4.339 4.480 -0.141 RESID 120 (A): CA 52.282 52.282 52.226 0.056 RESID 120 (A): CB 19.432 19.432 19.904 -0.472 RESID 120 (A): H 8.039 8.039 7.725 0.314 RESID 121 (V): N 119.579 119.579 112.351 7.228 RESID 121 (V): HA 4.117 4.117 3.761 0.356 RESID 121 (V): CA 62.142 62.142 63.167 -1.025 RESID 121 (V): CB 32.673 32.673 29.478 3.195 RESID 121 (V): H 8.109 8.109 8.561 -0.452 RESID 122 (V): N 124.655 124.655 121.667 2.988 RESID 122 (V): HA 4.081 4.081 3.860 0.221 RESID 122 (V): CA 62.430 62.430 64.676 -2.246 RESID 122 (V): CB 32.675 32.675 31.358 1.317 RESID 122 (V): H 8.262 8.262 7.211 1.051 RESID 123 (G): N 113.165 113.165 117.552 -4.387 RESID 123 (G): CA 45.264 45.264 45.961 -0.697 RESID 123 (G): H 8.528 8.528 8.941 -0.413 RESID 124 (G): N 108.440 108.440 109.786 -1.346 RESID 124 (G): CA 45.264 45.264 45.687 -0.423 RESID 124 (G): H 8.245 8.245 8.220 0.025 RESID 125 (L): N 121.679 121.679 119.509 2.170 RESID 125 (L): HA 4.340 4.340 4.774 -0.434 RESID 125 (L): CA 54.808 54.808 55.031 -0.223 RESID 125 (L): CB 42.417 42.417 43.834 -1.417 RESID 125 (L): H 8.233 8.233 7.507 0.726 RESID 126 (G): N 109.818 109.818 109.302 0.516 RESID 126 (G): CA 46.266 46.266 46.101 0.165 RESID 126 (G): H 8.511 8.511 8.818 -0.307 RESID 127 (G): N 109.485 109.485 110.058 -0.573 RESID 127 (G): CA 45.029 45.029 45.210 -0.181 RESID 127 (G): H 8.374 8.374 7.854 0.520 RESID 128 (Y): N 117.683 117.683 120.088 -2.405 RESID 128 (Y): HA 4.501 4.501 4.710 -0.209 RESID 128 (Y): CA 58.050 58.050 56.487 1.563 RESID 128 (Y): CB 40.362 40.362 41.968 -1.606 RESID 128 (Y): H 7.746 7.746 8.109 -0.363 RESID 129 (M): N 120.902 120.902 116.138 4.764 RESID 129 (M): HA 4.534 4.534 4.307 0.227 RESID 129 (M): CA 53.516 53.516 53.440 0.076 RESID 129 (M): CB 34.851 34.851 37.147 -2.296 RESID 129 (M): H 9.005 9.005 8.475 0.530 RESID 130 (L): N 121.514 121.514 115.664 5.850 RESID 130 (L): HA 4.464 4.464 5.352 -0.888 RESID 130 (L): CA 53.359 53.359 52.699 0.660 RESID 130 (L): CB 43.482 43.482 43.797 -0.316 RESID 130 (L): H 8.034 8.034 8.109 -0.075 RESID 131 (G): N 114.895 114.895 107.998 6.897 RESID 131 (G): CA 44.698 44.698 45.273 -0.575 RESID 131 (G): H 9.375 9.375 8.676 0.699 RESID 132 (S): N 113.692 113.692 118.477 -4.785 RESID 132 (S): HA 4.429 4.429 4.593 -0.164 RESID 132 (S): CA 58.191 58.191 58.495 -0.304 RESID 132 (S): CB 63.938 63.938 64.435 -0.497 RESID 132 (S): H 8.345 8.345 8.464 -0.119 RESID 133 (A): N 125.505 125.505 123.203 2.302 RESID 133 (A): HA 4.437 4.437 4.596 -0.159 RESID 133 (A): CA 52.936 52.936 52.023 0.913 RESID 133 (A): CB 18.412 18.412 20.925 -2.513 RESID 133 (A): H 8.735 8.735 8.129 0.606 RESID 134 (M): N 120.707 120.707 121.936 -1.229 RESID 134 (M): HA 4.756 4.756 4.916 -0.160 RESID 134 (M): CA 54.242 54.242 54.985 -0.743 RESID 134 (M): CB 36.727 36.727 35.589 1.138 RESID 134 (M): H 8.686 8.686 8.545 0.141 RESID 135 (S): N 116.235 116.235 115.622 0.613 RESID 135 (S): HA 4.375 4.375 4.503 -0.128 RESID 135 (S): CA 58.410 58.410 58.359 0.051 RESID 135 (S): CB 63.016 63.016 64.157 -1.141 RESID 135 (S): H 8.397 8.397 8.351 0.046 RESID 136 (R): N 126.632 126.632 125.041 1.591 RESID 136 (R): HA 4.406 4.406 4.753 -0.347 RESID 136 (R): CA 54.783 54.783 53.738 1.045 RESID 136 (R): CB 29.040 29.040 30.155 -1.115 RESID 136 (R): H 8.668 8.668 8.645 0.023 RESID 137 (P): HA 4.422 4.422 4.581 -0.159 RESID 137 (P): CA 62.327 62.327 62.595 -0.268 RESID 137 (P): CB 32.269 32.269 32.550 -0.280 RESID 138 (I): N 122.521 122.521 120.841 1.680 RESID 138 (I): HA 4.148 4.148 4.154 -0.006 RESID 138 (I): CA 60.916 60.916 60.661 0.255 RESID 138 (I): CB 36.234 36.234 38.957 -2.723 RESID 138 (I): H 8.603 8.603 8.111 0.492 RESID 139 (I): N 126.683 126.683 125.452 1.231 RESID 139 (I): HA 3.927 3.927 3.760 0.167 RESID 139 (I): CA 58.700 58.700 58.827 -0.127 RESID 139 (I): CB 39.345 39.345 40.753 -1.408 RESID 139 (I): H 6.514 6.514 7.994 -1.480 RESID 140 (H): N 121.997 121.997 122.569 -0.572 RESID 140 (H): HA 4.918 4.918 4.463 0.455 RESID 140 (H): CA 54.065 54.065 55.045 -0.980 RESID 140 (H): CB 29.466 29.466 27.650 1.816 RESID 140 (H): H 8.203 8.203 7.413 0.790 RESID 141 (F): N 124.334 124.334 123.017 1.317 RESID 141 (F): HA 4.348 4.348 4.382 -0.034 RESID 141 (F): CA 59.251 59.251 59.346 -0.095 RESID 141 (F): CB 41.448 41.448 39.507 1.941 RESID 141 (F): H 10.160 10.160 7.963 2.197 RESID 142 (G): N 108.368 108.368 104.298 4.070 RESID 142 (G): CA 45.516 45.516 45.329 0.187 RESID 142 (G): H 8.984 8.984 8.038 0.946 RESID 143 (S): N 111.819 111.819 114.226 -2.407 RESID 143 (S): HA 4.810 4.810 4.595 0.215 RESID 143 (S): CA 56.498 56.498 57.218 -0.720 RESID 143 (S): CB 65.964 65.964 64.619 1.345 RESID 143 (S): H 7.334 7.334 7.658 -0.324 RESID 144 (D): N 124.249 124.249 122.517 1.732 RESID 144 (D): HA 4.500 4.500 4.504 -0.004 RESID 144 (D): CA 57.493 57.493 57.204 0.289 RESID 144 (D): CB 40.664 40.664 40.752 -0.087 RESID 144 (D): H 9.014 9.014 8.700 0.314 RESID 145 (Y): N 118.991 118.991 115.388 3.603 RESID 145 (Y): HA 4.196 4.196 4.418 -0.222 RESID 145 (Y): CA 61.351 61.351 59.262 2.089 RESID 145 (Y): CB 38.075 38.075 36.947 1.128 RESID 145 (Y): H 8.551 8.551 7.635 0.916 RESID 146 (E): N 119.217 119.217 120.312 -1.095 RESID 146 (E): HA 3.563 3.563 4.406 -0.843 RESID 146 (E): CA 59.921 59.921 59.307 0.614 RESID 146 (E): CB 30.297 30.297 29.538 0.759 RESID 146 (E): H 7.741 7.741 7.638 0.103 RESID 147 (D): N 119.565 119.565 121.179 -1.614 RESID 147 (D): HA 4.498 4.498 4.583 -0.085 RESID 147 (D): CA 58.185 58.185 57.709 0.476 RESID 147 (D): CB 40.598 40.598 40.977 -0.379 RESID 147 (D): H 8.139 8.139 8.044 0.095 RESID 148 (R): N 120.296 120.296 118.752 1.544 RESID 148 (R): HA 4.004 4.004 4.066 -0.062 RESID 148 (R): CA 59.393 59.393 58.823 0.570 RESID 148 (R): CB 29.910 29.910 29.800 0.110 RESID 148 (R): H 8.181 8.181 7.796 0.385 RESID 149 (Y): N 121.152 121.152 122.689 -1.537 RESID 149 (Y): HA 3.819 3.819 4.492 -0.673 RESID 149 (Y): CA 62.195 62.195 59.616 2.579 RESID 149 (Y): CB 37.808 37.808 38.277 -0.469 RESID 149 (Y): H 8.333 8.333 7.767 0.566 RESID 150 (Y): N 120.365 120.365 121.781 -1.416 RESID 150 (Y): HA 4.122 4.122 3.397 0.725 RESID 150 (Y): CA 62.969 62.969 60.667 2.302 RESID 150 (Y): CB 38.207 38.207 38.029 0.178 RESID 150 (Y): H 8.942 8.942 8.307 0.635 RESID 151 (R): N 117.982 117.982 116.566 1.416 RESID 151 (R): HA 3.938 3.938 3.398 0.540 RESID 151 (R): CA 59.940 59.940 58.506 1.434 RESID 151 (R): CB 29.731 29.731 29.635 0.096 RESID 151 (R): H 7.938 7.938 7.748 0.190 RESID 152 (E): N 116.389 116.389 118.864 -2.475 RESID 152 (E): HA 4.059 4.059 4.112 -0.053 RESID 152 (E): CA 57.990 57.990 58.962 -0.973 RESID 152 (E): CB 29.915 29.915 29.701 0.214 RESID 152 (E): H 8.068 8.068 7.654 0.413 RESID 153 (N): N 114.690 114.690 116.961 -2.271 RESID 153 (N): HA 4.406 4.406 4.350 0.056 RESID 153 (N): CA 54.814 54.814 54.433 0.381 RESID 153 (N): CB 41.178 41.178 38.022 3.156 RESID 153 (N): H 7.525 7.525 7.375 0.150 RESID 154 (M): N 119.058 119.058 121.361 -2.303 RESID 154 (M): HA 3.417 3.417 3.457 -0.040 RESID 154 (M): CA 59.193 59.193 58.080 1.113 RESID 154 (M): CB 30.258 30.258 31.644 -1.386 RESID 154 (M): H 7.993 7.993 7.510 0.483 RESID 155 (H): N 116.083 116.083 115.931 0.152 RESID 155 (H): HA 4.208 4.208 4.306 -0.098 RESID 155 (H): CA 57.382 57.382 58.800 -1.419 RESID 155 (H): CB 28.955 28.955 29.644 -0.689 RESID 155 (H): H 7.988 7.988 7.351 0.637 RESID 156 (R): N 118.993 118.993 116.090 2.903 RESID 156 (R): HA 4.133 4.133 4.437 -0.304 RESID 156 (R): CA 56.135 56.135 56.511 -0.376 RESID 156 (R): CB 30.521 30.521 30.765 -0.244 RESID 156 (R): H 7.488 7.488 7.571 -0.083 RESID 157 (Y): N 121.321 121.321 120.241 1.080 RESID 157 (Y): HA 4.991 4.991 4.833 0.158 RESID 157 (Y): CA 52.644 52.644 54.025 -1.381 RESID 157 (Y): CB 34.873 34.873 37.870 -2.997 RESID 157 (Y): H 7.433 7.433 7.516 -0.083 RESID 158 (P): HA 4.338 4.338 4.485 -0.147 RESID 158 (P): CA 63.651 63.651 62.609 1.042 RESID 158 (P): CB 32.005 32.005 33.225 -1.220 RESID 159 (N): N 116.696 116.696 116.649 0.047 RESID 159 (N): HA 4.690 4.690 4.721 -0.031 RESID 159 (N): CA 51.997 51.997 53.088 -1.091 RESID 159 (N): CB 38.375 38.375 39.593 -1.218 RESID 159 (N): H 8.673 8.673 8.675 -0.002 RESID 160 (Q): N 114.313 114.313 117.289 -2.976 RESID 160 (Q): HA 4.523 4.523 4.695 -0.172 RESID 160 (Q): CA 54.286 54.286 54.517 -0.231 RESID 160 (Q): CB 32.975 32.975 32.656 0.320 RESID 160 (Q): H 7.319 7.319 7.694 -0.375 RESID 161 (V): N 112.569 112.569 114.540 -1.971 RESID 161 (V): HA 4.927 4.927 4.549 0.378 RESID 161 (V): CA 58.651 58.651 59.871 -1.220 RESID 161 (V): CB 33.812 33.812 34.078 -0.266 RESID 161 (V): H 8.477 8.477 8.217 0.260 RESID 162 (Y): N 121.525 121.525 124.267 -2.742 RESID 162 (Y): HA 5.507 5.507 5.478 0.029 RESID 162 (Y): CA 57.133 57.133 56.557 0.576 RESID 162 (Y): CB 41.970 41.970 41.150 0.820 RESID 162 (Y): H 8.490 8.490 8.544 -0.054 RESID 163 (Y): N 111.081 111.081 119.622 -8.541 RESID 163 (Y): HA 4.758 4.758 5.243 -0.485 RESID 163 (Y): CA 55.367 55.367 56.826 -1.459 RESID 163 (Y): CB 40.401 40.401 39.929 0.472 RESID 163 (Y): H 8.593 8.593 8.873 -0.280 RESID 165 (P): HA 4.490 4.490 4.352 0.138 RESID 165 (P): CA 62.967 62.967 63.389 -0.422 RESID 165 (P): CB 32.372 32.372 32.849 -0.477 RESID 166 (M): N 121.408 121.408 118.710 2.698 RESID 166 (M): HA 4.438 4.438 4.072 0.366 RESID 166 (M): CA 57.081 57.081 55.054 2.027 RESID 166 (M): CB 32.165 32.165 30.301 1.864 RESID 166 (M): H 9.013 9.013 8.593 0.420 RESID 167 (D): N 119.933 119.933 119.376 0.557 RESID 167 (D): HA 4.754 4.754 4.859 -0.105 RESID 167 (D): CA 52.485 52.485 53.713 -1.228 RESID 167 (D): CB 38.802 38.802 43.017 -4.215 RESID 167 (D): H 8.176 8.176 7.733 0.443 RESID 168 (E): N 116.934 116.934 122.583 -5.649 RESID 168 (E): HA 4.308 4.308 3.888 0.420 RESID 168 (E): CA 58.638 58.638 59.710 -1.072 RESID 168 (E): CB 29.185 29.185 29.002 0.183 RESID 168 (E): H 8.332 8.332 9.104 -0.772 RESID 170 (S): N 116.603 116.603 119.038 -2.435 RESID 170 (S): HA 4.374 4.374 4.593 -0.219 RESID 170 (S): CA 58.475 58.475 58.063 0.412 RESID 170 (S): CB 63.677 63.677 62.001 1.676 RESID 170 (S): H 8.560 8.560 8.443 0.117 RESID 172 (Q): N 120.404 120.404 121.227 -0.823 RESID 172 (Q): HA 4.750 4.750 4.585 0.165 RESID 172 (Q): CA 59.899 59.899 54.291 5.608 RESID 172 (Q): CB 29.023 29.023 32.444 -3.421 RESID 172 (Q): H 8.635 8.635 8.216 0.419 RESID 173 (N): N 116.470 116.470 119.184 -2.714 RESID 173 (N): HA 4.237 4.237 4.296 -0.059 RESID 173 (N): CA 56.470 56.470 55.805 0.665 RESID 173 (N): CB 37.812 37.812 38.502 -0.690 RESID 173 (N): H 8.352 8.352 8.883 -0.531 RESID 174 (N): N 118.500 118.500 117.492 1.008 RESID 174 (N): HA 4.534 4.534 4.445 0.089 RESID 174 (N): CA 55.905 55.905 54.893 1.012 RESID 174 (N): CB 37.760 37.760 37.417 0.343 RESID 174 (N): H 8.602 8.602 8.571 0.031 RESID 175 (F): CB 39.641 39.641 38.225 1.416 RESID 176 (V): N 120.134 120.134 121.057 -0.923 RESID 176 (V): HA 3.564 3.564 2.603 0.961 RESID 176 (V): CA 67.737 67.737 65.730 2.007 RESID 176 (V): CB 31.951 31.951 30.891 1.060 RESID 176 (V): H 9.002 9.002 7.202 1.800 RESID 177 (H): N 117.217 117.217 117.973 -0.756 RESID 177 (H): HA 4.304 4.304 4.165 0.139 RESID 177 (H): CA 59.781 59.781 58.802 0.979 RESID 177 (H): CB 28.264 28.264 29.843 -1.579 RESID 177 (H): H 8.330 8.330 7.880 0.450 RESID 178 (D): N 118.497 118.497 119.674 -1.177 RESID 178 (D): HA 4.500 4.500 4.571 -0.071 RESID 178 (D): CA 57.423 57.423 56.449 0.974 RESID 178 (D): CB 41.792 41.792 41.241 0.551 RESID 178 (D): H 7.696 7.696 7.868 -0.172 RESID 179 (C): N 119.012 119.012 120.635 -1.623 RESID 179 (C): HA 4.753 4.753 4.239 0.514 RESID 179 (C): CA 58.466 58.466 62.034 -3.568 RESID 179 (C): CB 40.758 40.758 25.813 14.945 RESID 179 (C): H 8.037 8.037 7.584 0.453 RESID 180 (V): N 125.063 125.063 120.356 4.707 RESID 180 (V): HA 3.667 3.667 3.501 0.166 RESID 180 (V): CA 66.293 66.293 66.625 -0.332 RESID 180 (V): CB 32.028 32.028 31.655 0.373 RESID 180 (V): H 9.212 9.212 8.636 0.576 RESID 181 (N): N 116.153 116.153 119.113 -2.960 RESID 181 (N): HA 4.311 4.311 4.391 -0.080 RESID 181 (N): CA 56.622 56.622 56.287 0.335 RESID 181 (N): CB 38.749 38.749 38.086 0.663 RESID 181 (N): H 7.626 7.626 7.409 0.217 RESID 182 (I): N 118.637 118.637 119.826 -1.189 RESID 182 (I): HA 3.787 3.787 3.661 0.126 RESID 182 (I): CA 62.078 62.078 64.026 -1.948 RESID 182 (I): CB 36.535 36.535 36.112 0.423 RESID 182 (I): H 8.610 8.610 8.619 -0.009 RESID 183 (T): N 118.229 118.229 117.658 0.571 RESID 183 (T): HA 4.097 4.097 4.026 0.071 RESID 183 (T): CA 68.834 68.834 67.392 1.442 RESID 183 (T): CB 68.258 68.258 68.567 -0.309 RESID 183 (T): H 8.140 8.140 8.135 0.005 RESID 184 (I): N 120.906 120.906 121.592 -0.686 RESID 184 (I): HA 3.666 3.666 3.871 -0.205 RESID 184 (I): CA 66.259 66.259 63.226 3.033 RESID 184 (I): CB 36.824 36.824 37.820 -0.996 RESID 184 (I): H 8.450 8.450 7.889 0.561 RESID 185 (K): N 123.208 123.208 121.476 1.732 RESID 185 (K): HA 4.067 4.067 3.806 0.261 RESID 185 (K): CA 59.987 59.987 60.203 -0.216 RESID 185 (K): CB 32.119 32.119 32.097 0.022 RESID 185 (K): H 8.067 8.067 8.352 -0.285 RESID 186 (Q): N 116.879 116.879 118.167 -1.288 RESID 186 (Q): HA 4.059 4.059 3.934 0.125 RESID 186 (Q): CA 58.010 58.010 58.778 -0.768 RESID 186 (Q): CB 27.982 27.982 28.085 -0.103 RESID 186 (Q): H 8.493 8.493 8.238 0.255 RESID 187 (H): N 119.676 119.676 121.440 -1.764 RESID 187 (H): HA 4.579 4.579 4.427 0.152 RESID 187 (H): CA 59.465 59.465 59.206 0.259 RESID 187 (H): CB 31.628 31.628 29.727 1.901 RESID 187 (H): H 8.435 8.435 7.729 0.706 RESID 188 (T): N 114.500 114.500 115.271 -0.771 RESID 188 (T): HA 4.090 4.090 3.699 0.391 RESID 188 (T): CA 66.210 66.210 65.730 0.480 RESID 188 (T): CB 68.800 68.800 68.348 0.452 RESID 188 (T): H 8.440 8.440 8.221 0.219 RESID 189 (V): N 122.934 122.934 121.108 1.826 RESID 189 (V): HA 3.838 3.838 3.791 0.047 RESID 189 (V): CA 65.832 65.832 65.672 0.160 RESID 189 (V): CB 31.897 31.897 31.701 0.196 RESID 189 (V): H 8.057 8.057 8.181 -0.124 RESID 190 (T): N 115.101 115.101 113.751 1.350 RESID 190 (T): HA 4.140 4.140 4.042 0.098 RESID 190 (T): CA 64.907 64.907 66.438 -1.530 RESID 190 (T): CB 69.041 69.041 68.190 0.851 RESID 190 (T): H 8.131 8.131 7.613 0.518 RESID 191 (T): N 114.546 114.546 119.584 -5.038 RESID 191 (T): HA 4.092 4.092 3.856 0.236 RESID 191 (T): CA 64.801 64.801 67.273 -2.473 RESID 191 (T): CB 69.145 69.145 68.509 0.636 RESID 191 (T): H 8.011 8.011 8.187 -0.176 RESID 192 (T): N 117.876 117.876 113.446 4.430 RESID 192 (T): HA 4.373 4.373 4.604 -0.231 RESID 192 (T): CA 64.935 64.935 64.922 0.013 RESID 192 (T): CB 69.043 69.043 68.837 0.206 RESID 192 (T): H 8.224 8.224 7.710 0.514 RESID 193 (T): N 116.232 116.232 117.960 -1.728 RESID 193 (T): HA 4.204 4.204 4.091 0.113 RESID 193 (T): CA 64.311 64.311 65.405 -1.094 RESID 193 (T): CB 68.981 68.981 68.803 0.178 RESID 193 (T): H 7.805 7.805 7.750 0.055 RESID 194 (K): N 119.843 119.843 118.819 1.024 RESID 194 (K): HA 4.384 4.384 4.373 0.011 RESID 194 (K): CA 56.220 56.220 55.358 0.862 RESID 194 (K): CB 32.527 32.527 32.282 0.245 RESID 194 (K): H 7.504 7.504 7.759 -0.255 RESID 195 (G): N 107.946 107.946 107.668 0.278 RESID 195 (G): CA 45.431 45.431 45.282 0.149 RESID 195 (G): H 7.924 7.924 7.641 0.283 RESID 196 (E): N 120.063 120.063 120.382 -0.319 RESID 196 (E): HA 4.255 4.255 4.603 -0.348 RESID 196 (E): CA 55.597 55.597 55.003 0.594 RESID 196 (E): CB 31.073 31.073 32.153 -1.080 RESID 196 (E): H 7.465 7.465 8.199 -0.734 RESID 197 (N): N 119.350 119.350 118.868 0.482 RESID 197 (N): HA 4.657 4.657 5.046 -0.389 RESID 197 (N): CA 52.673 52.673 53.055 -0.382 RESID 197 (N): CB 40.827 40.827 40.067 0.760 RESID 197 (N): H 8.458 8.458 8.593 -0.135 RESID 198 (F): N 121.688 121.688 120.654 1.034 RESID 198 (F): HA 5.317 5.317 4.789 0.528 RESID 198 (F): CA 56.571 56.571 56.529 0.042 RESID 198 (F): CB 40.093 40.093 42.544 -2.451 RESID 198 (F): H 8.709 8.709 8.665 0.044 RESID 199 (T): N 115.904 115.904 115.470 0.434 RESID 199 (T): HA 4.624 4.624 4.656 -0.032 RESID 199 (T): CA 60.343 60.343 61.309 -0.966 RESID 199 (T): CB 72.033 72.033 70.632 1.401 RESID 199 (T): H 9.547 9.547 9.196 0.351 RESID 200 (E): N 119.988 119.988 120.691 -0.703 RESID 200 (E): HA 4.067 4.067 4.040 0.027 RESID 200 (E): CA 60.027 60.027 59.730 0.297 RESID 200 (E): CB 28.976 28.976 28.651 0.326 RESID 200 (E): H 9.132 9.132 9.033 0.099 RESID 201 (T): N 116.221 116.221 116.349 -0.128 RESID 201 (T): HA 3.796 3.796 4.108 -0.312 RESID 201 (T): CA 66.781 66.781 67.047 -0.266 RESID 201 (T): CB 68.581 68.581 68.256 0.325 RESID 201 (T): H 7.934 7.934 8.189 -0.255 RESID 202 (D): N 120.001 120.001 122.907 -2.906 RESID 202 (D): HA 4.598 4.598 4.674 -0.076 RESID 202 (D): CA 57.984 57.984 57.786 0.198 RESID 202 (D): CB 41.756 41.756 40.851 0.905 RESID 202 (D): H 7.503 7.503 7.996 -0.493 RESID 203 (V): N 119.529 119.529 120.065 -0.536 RESID 203 (V): HA 3.279 3.279 3.581 -0.302 RESID 203 (V): CA 67.817 67.817 66.573 1.244 RESID 203 (V): CB 31.528 31.528 31.578 -0.050 RESID 203 (V): H 8.209 8.209 7.842 0.367 RESID 204 (K): N 119.051 119.051 120.443 -1.392 RESID 204 (K): HA 4.082 4.082 4.179 -0.097 RESID 204 (K): CA 59.268 59.268 59.352 -0.084 RESID 204 (K): CB 31.979 31.979 32.730 -0.750 RESID 204 (K): H 7.714 7.714 8.156 -0.442 RESID 205 (M): N 118.581 118.581 117.213 1.368 RESID 205 (M): HA 4.167 4.167 4.383 -0.216 RESID 205 (M): CA 59.984 59.984 58.979 1.005 RESID 205 (M): CB 32.933 32.933 32.911 0.022 RESID 205 (M): H 8.182 8.182 8.287 -0.105 RESID 206 (M): N 118.259 118.259 117.544 0.715 RESID 206 (M): HA 3.561 3.561 4.094 -0.533 RESID 206 (M): CA 59.967 59.967 58.427 1.540 RESID 206 (M): CB 33.824 33.824 31.692 2.132 RESID 206 (M): H 8.691 8.691 7.804 0.887 RESID 207 (E): N 118.878 118.878 120.448 -1.570 RESID 207 (E): HA 3.658 3.658 3.878 -0.220 RESID 207 (E): CA 60.702 60.702 59.639 1.063 RESID 207 (E): CB 29.000 29.000 29.305 -0.305 RESID 207 (E): H 8.544 8.544 8.000 0.544 RESID 208 (R): N 116.694 116.694 118.657 -1.963 RESID 208 (R): HA 4.228 4.228 4.061 0.167 RESID 208 (R): CA 58.554 58.554 58.887 -0.333 RESID 208 (R): CB 30.136 30.136 29.795 0.341 RESID 208 (R): H 7.289 7.289 7.659 -0.370 RESID 209 (V): N 119.035 119.035 118.806 0.229 RESID 209 (V): HA 3.837 3.837 3.744 0.093 RESID 209 (V): CA 65.766 65.766 66.087 -0.321 RESID 209 (V): CB 32.213 32.213 31.882 0.331 RESID 209 (V): H 8.279 8.279 7.225 1.054 RESID 210 (V): N 121.668 121.668 116.414 5.254 RESID 210 (V): HA 3.597 3.597 3.711 -0.114 RESID 210 (V): CA 66.639 66.639 66.001 0.638 RESID 210 (V): CB 31.097 31.097 30.873 0.224 RESID 210 (V): H 9.183 9.183 7.913 1.270 RESID 211 (E): N 120.770 120.770 120.438 0.332 RESID 211 (E): HA 3.603 3.603 3.836 -0.233 RESID 211 (E): CA 61.132 61.132 60.157 0.975 RESID 211 (E): CB 29.153 29.153 28.970 0.183 RESID 211 (E): H 8.041 8.041 7.873 0.168 RESID 212 (Q): N 114.580 114.580 117.562 -2.982 RESID 212 (Q): HA 3.662 3.662 4.111 -0.449 RESID 212 (Q): CA 58.509 58.509 57.960 0.549 RESID 212 (Q): CB 27.824 27.824 27.983 -0.159 RESID 212 (Q): H 7.096 7.096 7.848 -0.752 RESID 213 (M): N 119.748 119.748 121.099 -1.351 RESID 213 (M): HA 4.167 4.167 4.195 -0.028 RESID 213 (M): CA 59.928 59.928 59.241 0.687 RESID 213 (M): CB 34.529 34.529 32.657 1.872 RESID 213 (M): H 8.145 8.145 7.767 0.378 RESID 214 (C): N 119.538 119.538 119.178 0.360 RESID 214 (C): HA 4.427 4.427 4.164 0.263 RESID 214 (C): CA 59.838 59.838 62.217 -2.379 RESID 214 (C): CB 41.798 41.798 25.602 16.196 RESID 214 (C): H 9.275 9.275 8.291 0.984 RESID 215 (I): N 123.982 123.982 121.034 2.948 RESID 215 (I): HA 3.579 3.579 3.819 -0.240 RESID 215 (I): CA 66.649 66.649 65.438 1.211 RESID 215 (I): CB 38.152 38.152 37.857 0.295 RESID 215 (I): H 8.434 8.434 7.926 0.508 RESID 216 (T): N 118.728 118.728 116.432 2.296 RESID 216 (T): HA 3.835 3.835 3.939 -0.104 RESID 216 (T): CA 67.425 67.425 67.062 0.363 RESID 216 (T): CB 68.035 68.035 68.196 -0.161 RESID 216 (T): H 8.097 8.097 8.103 -0.006 RESID 217 (Q): N 122.368 122.368 120.795 1.573 RESID 217 (Q): HA 3.662 3.662 4.144 -0.482 RESID 217 (Q): CA 58.462 58.462 58.587 -0.125 RESID 217 (Q): CB 28.075 28.075 28.257 -0.182 RESID 217 (Q): H 8.637 8.637 7.698 0.939 RESID 218 (Y): N 121.512 121.512 122.667 -1.155 RESID 218 (Y): HA 2.929 2.929 3.990 -1.061 RESID 218 (Y): CA 61.904 61.904 61.209 0.695 RESID 218 (Y): CB 37.075 37.075 38.367 -1.292 RESID 218 (Y): H 8.705 8.705 8.961 -0.256 RESID 219 (K): N 120.801 120.801 117.769 3.032 RESID 219 (K): HA 3.667 3.667 3.692 -0.025 RESID 219 (K): CA 60.001 60.001 57.903 2.098 RESID 219 (K): CB 31.732 31.732 31.578 0.154 RESID 219 (K): H 8.232 8.232 8.463 -0.231 RESID 220 (R): HA 3.978 3.978 3.974 0.004 RESID 220 (R): CA 59.013 59.013 58.911 0.102 RESID 220 (R): CB 30.028 30.028 29.929 0.099 RESID 221 (E): N 119.690 119.690 117.975 1.715 RESID 221 (E): HA 4.035 4.035 4.160 -0.125 RESID 221 (E): CA 58.006 58.006 57.992 0.014 RESID 221 (E): CB 29.270 29.270 28.837 0.433 RESID 221 (E): H 8.521 8.521 8.223 0.298 RESID 222 (S): N 115.963 115.963 116.207 -0.244 RESID 222 (S): HA 3.884 3.884 3.879 0.005 RESID 222 (S): CA 61.500 61.500 61.614 -0.114 RESID 222 (S): CB 62.207 62.207 62.050 0.157 RESID 222 (S): H 8.543 8.543 8.237 0.306 RESID 223 (Q): N 120.695 120.695 120.319 0.376 RESID 223 (Q): HA 4.152 4.152 3.743 0.409 RESID 223 (Q): CA 58.646 58.646 58.323 0.323 RESID 223 (Q): CB 28.299 28.299 28.398 -0.098 RESID 223 (Q): H 7.486 7.486 7.487 -0.001 RESID 224 (A): N 120.905 120.905 121.134 -0.229 RESID 224 (A): HA 4.169 4.169 4.096 0.073 RESID 224 (A): CA 54.404 54.404 54.406 -0.002 RESID 224 (A): CB 18.233 18.233 18.162 0.071 RESID 224 (A): H 7.497 7.497 7.316 0.181 RESID 225 (Y): N 119.969 119.969 121.200 -1.231 RESID 225 (Y): HA 4.080 4.080 4.070 0.010 RESID 225 (Y): CA 61.060 61.060 61.323 -0.263 RESID 225 (Y): CB 39.008 39.008 38.677 0.331 RESID 225 (Y): H 8.215 8.215 7.641 0.574 RESID 226 (Y): N 117.988 117.988 117.169 0.819 RESID 226 (Y): HA 4.319 4.319 4.072 0.247 RESID 226 (Y): CA 59.543 59.543 58.781 0.762 RESID 226 (Y): CB 37.769 37.769 36.676 1.093 RESID 226 (Y): H 8.022 8.022 8.488 -0.466 RESID 227 (Q): N 118.911 118.911 118.159 0.752 RESID 227 (Q): HA 4.189 4.189 4.111 0.078 RESID 227 (Q): CA 57.002 57.002 57.631 -0.629 RESID 227 (Q): CB 28.740 28.740 27.574 1.166 RESID 227 (Q): H 7.838 7.838 7.589 0.249 RESID 228 (R): N 119.910 119.910 118.974 0.936 RESID 228 (R): HA 4.207 4.207 4.158 0.049 RESID 228 (R): CA 57.338 57.338 57.418 -0.080 RESID 228 (R): CB 30.390 30.390 29.941 0.449 RESID 228 (R): H 7.862 7.862 8.082 -0.220 RESID 229 (G): N 108.627 108.627 104.477 4.150 RESID 229 (G): CA 45.477 45.477 45.265 0.212 RESID 229 (G): H 8.092 8.092 7.688 0.404 RESID 230 (S): N 115.141 115.141 114.170 0.971 RESID 230 (S): HA 4.330 4.330 4.772 -0.442 RESID 230 (S): CA 58.650 58.650 58.407 0.243 RESID 230 (S): CB 63.641 63.641 63.975 -0.334 RESID 230 (S): H 8.050 8.050 7.711 0.339 N HA C CA CB H RESID 92 (G): 1.536 ----- ----- 0.116 ----- 0.233 RESID 93 (G): 2.897 ----- ----- -0.144 ----- -1.314 RESID 94 (G): 0.266 ----- ----- 0.119 ----- -0.845 RESID 95 (T): 0.483 -0.873 ----- 0.469 -1.853 -0.980 RESID 96 (H): 2.562 -0.560 ----- 0.039 -2.280 -0.395 RESID 97 (S): 0.784 -0.350 ----- 0.788 -0.821 -0.743 RESID 98 (Q): -0.732 -0.742 ----- 0.848 -1.137 -0.394 RESID 99 (W): -1.185 -0.683 ----- -0.318 -1.891 -0.999 RESID 100 (N): -0.180 0.151 ----- 1.073 -2.333 0.667 RESID 101 (K): 1.723 0.280 ----- -0.283 -0.306 -0.031 RESID 102 (P): ----- 0.110 ----- -0.719 -0.485 ----- RESID 103 (S): 4.377 -0.079 ----- 0.311 -0.367 0.901 RESID 104 (K): 2.107 -0.123 ----- 0.237 -1.303 0.015 RESID 105 (P): ----- -0.152 ----- 0.276 -0.425 ----- RESID 106 (K): 1.555 -0.250 ----- 0.090 -0.237 0.070 RESID 107 (T): 2.739 0.038 ----- -1.087 1.029 -0.014 RESID 108 (N): 3.633 0.033 ----- -0.386 0.438 0.510 RESID 109 (M): 0.430 -0.011 ----- -0.269 0.611 0.694 RESID 110 (K): 0.128 -0.598 ----- 0.766 -3.393 -0.522 RESID 111 (H): 0.036 -0.178 ----- -0.112 -1.790 -0.281 RESID 112 (M): 2.681 -0.224 ----- 0.423 -2.349 0.568 RESID 113 (A): 2.247 -0.151 ----- 1.086 -0.242 0.277 RESID 114 (G): 1.930 ----- ----- 0.776 ----- 0.306 RESID 115 (A): 1.733 0.083 ----- 0.669 -0.034 0.009 RESID 116 (A): -0.185 -0.000 ----- 0.778 -0.283 0.080 RESID 117 (A): -0.022 0.034 ----- 0.282 -0.347 -0.204 RESID 118 (A): -0.369 -0.231 ----- 0.812 -1.190 -0.028 RESID 119 (G): -5.328 ----- ----- -0.614 ----- -0.724 RESID 120 (A): -0.800 -0.141 ----- 0.056 -0.472 0.314 RESID 121 (V): 7.228 0.356 ----- -1.025 3.195 -0.452 RESID 122 (V): 2.988 0.221 ----- -2.246 1.317 1.051 RESID 123 (G): -4.387 ----- ----- -0.697 ----- -0.413 RESID 124 (G): -1.346 ----- ----- -0.423 ----- 0.025 RESID 125 (L): 2.170 -0.434 ----- -0.223 -1.417 0.726 RESID 126 (G): 0.516 ----- ----- 0.165 ----- -0.307 RESID 127 (G): -0.573 ----- ----- -0.181 ----- 0.520 RESID 128 (Y): -2.405 -0.209 ----- 1.563 -1.606 -0.363 RESID 129 (M): 4.764 0.227 ----- 0.076 -2.296 0.530 RESID 130 (L): 5.850 -0.888 ----- 0.660 -0.316 -0.075 RESID 131 (G): 6.897 ----- ----- -0.575 ----- 0.699 RESID 132 (S): -4.785 -0.164 ----- -0.304 -0.497 -0.119 RESID 133 (A): 2.302 -0.159 ----- 0.913 -2.513 0.606 RESID 134 (M): -1.229 -0.160 ----- -0.743 1.138 0.141 RESID 135 (S): 0.613 -0.128 ----- 0.051 -1.141 0.046 RESID 136 (R): 1.591 -0.347 ----- 1.045 -1.115 0.023 RESID 137 (P): ----- -0.159 ----- -0.268 -0.280 ----- RESID 138 (I): 1.680 -0.006 ----- 0.255 -2.723 0.492 RESID 139 (I): 1.231 0.167 ----- -0.127 -1.408 -1.480 RESID 140 (H): -0.572 0.455 ----- -0.980 1.816 0.790 RESID 141 (F): 1.317 -0.034 ----- -0.095 1.941 2.197 RESID 142 (G): 4.070 ----- ----- 0.187 ----- 0.946 RESID 143 (S): -2.407 0.215 ----- -0.720 1.345 -0.324 RESID 144 (D): 1.732 -0.004 ----- 0.289 -0.087 0.314 RESID 145 (Y): 3.603 -0.222 ----- 2.089 1.128 0.916 RESID 146 (E): -1.095 -0.843 ----- 0.614 0.759 0.103 RESID 147 (D): -1.614 -0.085 ----- 0.476 -0.379 0.095 RESID 148 (R): 1.544 -0.062 ----- 0.570 0.110 0.385 RESID 149 (Y): -1.537 -0.673 ----- 2.579 -0.469 0.566 RESID 150 (Y): -1.416 0.725 ----- 2.302 0.178 0.635 RESID 151 (R): 1.416 0.540 ----- 1.434 0.096 0.190 RESID 152 (E): -2.475 -0.053 ----- -0.973 0.214 0.413 RESID 153 (N): -2.271 0.056 ----- 0.381 3.156 0.150 RESID 154 (M): -2.303 -0.040 ----- 1.113 -1.386 0.483 RESID 155 (H): 0.152 -0.098 ----- -1.419 -0.689 0.637 RESID 156 (R): 2.903 -0.304 ----- -0.376 -0.244 -0.083 RESID 157 (Y): 1.080 0.158 ----- -1.381 -2.997 -0.083 RESID 158 (P): ----- -0.147 ----- 1.042 -1.220 ----- RESID 159 (N): 0.047 -0.031 ----- -1.091 -1.218 -0.002 RESID 160 (Q): -2.976 -0.172 ----- -0.231 0.320 -0.375 RESID 161 (V): -1.971 0.378 ----- -1.220 -0.266 0.260 RESID 162 (Y): -2.742 0.029 ----- 0.576 0.820 -0.054 RESID 163 (Y): -8.541 -0.485 ----- -1.459 0.472 -0.280 RESID 165 (P): ----- 0.138 ----- -0.422 -0.477 ----- RESID 166 (M): 2.698 0.366 ----- 2.027 1.864 0.420 RESID 167 (D): 0.557 -0.105 ----- -1.228 -4.215 0.443 RESID 168 (E): -5.649 0.420 ----- -1.072 0.183 -0.772 RESID 170 (S): -2.435 -0.219 ----- 0.412 1.676 0.117 RESID 172 (Q): -0.823 0.165 ----- 5.608 -3.421 0.419 RESID 173 (N): -2.714 -0.059 ----- 0.665 -0.690 -0.531 RESID 174 (N): 1.008 0.089 ----- 1.012 0.343 0.031 RESID 175 (F): ----- ----- ----- ----- 1.416 ----- RESID 176 (V): -0.923 0.961 ----- 2.007 1.060 1.800 RESID 177 (H): -0.756 0.139 ----- 0.979 -1.579 0.450 RESID 178 (D): -1.177 -0.071 ----- 0.974 0.551 -0.172 RESID 179 (C): -1.623 0.514 ----- -3.568 14.945 0.453 RESID 180 (V): 4.707 0.166 ----- -0.332 0.373 0.576 RESID 181 (N): -2.960 -0.080 ----- 0.335 0.663 0.217 RESID 182 (I): -1.189 0.126 ----- -1.948 0.423 -0.009 RESID 183 (T): 0.571 0.071 ----- 1.442 -0.309 0.005 RESID 184 (I): -0.686 -0.205 ----- 3.033 -0.996 0.561 RESID 185 (K): 1.732 0.261 ----- -0.216 0.022 -0.285 RESID 186 (Q): -1.288 0.125 ----- -0.768 -0.103 0.255 RESID 187 (H): -1.764 0.152 ----- 0.259 1.901 0.706 RESID 188 (T): -0.771 0.391 ----- 0.480 0.452 0.219 RESID 189 (V): 1.826 0.047 ----- 0.160 0.196 -0.124 RESID 190 (T): 1.350 0.098 ----- -1.530 0.851 0.518 RESID 191 (T): -5.038 0.236 ----- -2.473 0.636 -0.176 RESID 192 (T): 4.430 -0.231 ----- 0.013 0.206 0.514 RESID 193 (T): -1.728 0.113 ----- -1.094 0.178 0.055 RESID 194 (K): 1.024 0.011 ----- 0.862 0.245 -0.255 RESID 195 (G): 0.278 ----- ----- 0.149 ----- 0.283 RESID 196 (E): -0.319 -0.348 ----- 0.594 -1.080 -0.734 RESID 197 (N): 0.482 -0.389 ----- -0.382 0.760 -0.135 RESID 198 (F): 1.034 0.528 ----- 0.042 -2.451 0.044 RESID 199 (T): 0.434 -0.032 ----- -0.966 1.401 0.351 RESID 200 (E): -0.703 0.027 ----- 0.297 0.326 0.099 RESID 201 (T): -0.128 -0.312 ----- -0.266 0.325 -0.255 RESID 202 (D): -2.906 -0.076 ----- 0.198 0.905 -0.493 RESID 203 (V): -0.536 -0.302 ----- 1.244 -0.050 0.367 RESID 204 (K): -1.392 -0.097 ----- -0.084 -0.750 -0.442 RESID 205 (M): 1.368 -0.216 ----- 1.005 0.022 -0.105 RESID 206 (M): 0.715 -0.533 ----- 1.540 2.132 0.887 RESID 207 (E): -1.570 -0.220 ----- 1.063 -0.305 0.544 RESID 208 (R): -1.963 0.167 ----- -0.333 0.341 -0.370 RESID 209 (V): 0.229 0.093 ----- -0.321 0.331 1.054 RESID 210 (V): 5.254 -0.114 ----- 0.638 0.224 1.270 RESID 211 (E): 0.332 -0.233 ----- 0.975 0.183 0.168 RESID 212 (Q): -2.982 -0.449 ----- 0.549 -0.159 -0.752 RESID 213 (M): -1.351 -0.028 ----- 0.687 1.872 0.378 RESID 214 (C): 0.360 0.263 ----- -2.379 16.196 0.984 RESID 215 (I): 2.948 -0.240 ----- 1.211 0.295 0.508 RESID 216 (T): 2.296 -0.104 ----- 0.363 -0.161 -0.006 RESID 217 (Q): 1.573 -0.482 ----- -0.125 -0.182 0.939 RESID 218 (Y): -1.155 -1.061 ----- 0.695 -1.292 -0.256 RESID 219 (K): 3.032 -0.025 ----- 2.098 0.154 -0.231 RESID 220 (R): ----- 0.004 ----- 0.102 0.099 ----- RESID 221 (E): 1.715 -0.125 ----- 0.014 0.433 0.298 RESID 222 (S): -0.244 0.005 ----- -0.114 0.157 0.306 RESID 223 (Q): 0.376 0.409 ----- 0.323 -0.098 -0.001 RESID 224 (A): -0.229 0.073 ----- -0.002 0.071 0.181 RESID 225 (Y): -1.231 0.010 ----- -0.263 0.331 0.574 RESID 226 (Y): 0.819 0.247 ----- 0.762 1.093 -0.466 RESID 227 (Q): 0.752 0.078 ----- -0.629 1.166 0.249 RESID 228 (R): 0.936 0.049 ----- -0.080 0.449 -0.220 RESID 229 (G): 4.150 ----- ----- 0.212 ----- 0.404 RESID 230 (S): 0.971 -0.442 ----- 0.243 -0.334 0.339 DATA CS_STAT_INFO N RMS: 2.470 ppm Count: 130 Average Difference: -0.279 +/- 2.464 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 149 Average Difference: 0.062 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.103 ppm Count: 136 Average Difference: -0.169 +/- 1.094 ppm DATA CS_STAT_INFO CB RMS: 2.353 ppm Count: 124 Average Difference: -0.077 +/- 2.361 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 130 Average Difference: -0.135 +/- 0.548 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 91 (Q): N 119.729 119.729 118.938 0.791 RESID 91 (Q): HA 4.407 4.407 5.145 -0.738 RESID 91 (Q): CA 55.969 55.969 56.029 -0.060 RESID 91 (Q): CB 29.576 29.576 31.050 -1.474 RESID 91 (Q): H 8.267 8.267 9.932 -1.665 RESID 92 (G): N 110.081 110.081 108.694 1.387 RESID 92 (G): CA 45.115 45.115 44.780 0.335 RESID 92 (G): H 8.515 8.515 8.925 -0.410 RESID 93 (G): N 108.748 108.748 107.561 1.187 RESID 93 (G): CA 45.228 45.228 45.748 -0.520 RESID 93 (G): H 8.331 8.331 8.884 -0.553 RESID 94 (G): N 108.857 108.857 107.837 1.020 RESID 94 (G): CA 45.172 45.172 44.571 0.601 RESID 94 (G): H 8.362 8.362 8.279 0.083 RESID 95 (T): N 113.538 113.538 113.074 0.464 RESID 95 (T): HA 4.282 4.282 4.282 0.000 RESID 95 (T): CA 61.906 61.906 61.310 0.596 RESID 95 (T): CB 69.711 69.711 69.859 -0.148 RESID 95 (T): H 8.129 8.129 7.968 0.161 RESID 96 (H): N 121.027 121.027 120.970 0.057 RESID 96 (H): HA 4.713 4.713 4.856 -0.143 RESID 96 (H): CA 55.169 55.169 55.401 -0.232 RESID 96 (H): CB 29.575 29.575 30.039 -0.464 RESID 96 (H): H 8.497 8.497 8.623 -0.126 RESID 97 (S): N 117.031 117.031 117.168 -0.137 RESID 97 (S): HA 4.405 4.405 4.432 -0.027 RESID 97 (S): CA 58.379 58.379 58.246 0.133 RESID 97 (S): CB 63.535 63.535 64.054 -0.519 RESID 97 (S): H 8.275 8.275 8.108 0.167 RESID 98 (Q): N 122.084 122.084 123.228 -1.144 RESID 98 (Q): HA 4.279 4.279 4.687 -0.408 RESID 98 (Q): CA 55.970 55.970 54.889 1.081 RESID 98 (Q): CB 29.157 29.157 30.568 -1.411 RESID 98 (Q): H 8.462 8.462 8.430 0.033 RESID 99 (W): N 121.630 121.630 129.274 -7.644 RESID 99 (W): HA 4.676 4.676 4.591 0.085 RESID 99 (W): CA 57.046 57.046 57.693 -0.647 RESID 99 (W): CB 29.440 29.440 30.219 -0.779 RESID 99 (W): H 8.086 8.086 8.689 -0.603 RESID 100 (N): N 120.591 120.591 122.745 -2.154 RESID 100 (N): HA 4.602 4.602 4.118 0.484 RESID 100 (N): CA 52.675 52.675 51.112 1.563 RESID 100 (N): CB 38.781 38.781 40.096 -1.315 RESID 100 (N): H 8.095 8.095 7.646 0.449 RESID 101 (K): N 122.656 122.656 121.789 0.867 RESID 101 (K): HA 4.435 4.435 4.260 0.175 RESID 101 (K): CA 54.139 54.139 54.613 -0.474 RESID 101 (K): CB 32.474 32.474 32.892 -0.418 RESID 101 (K): H 7.985 7.985 7.990 -0.005 RESID 102 (P): HA 4.425 4.425 4.496 -0.071 RESID 102 (P): CA 63.065 63.065 64.146 -1.081 RESID 102 (P): CB 32.056 32.056 32.160 -0.104 RESID 103 (S): N 116.881 116.881 113.445 3.436 RESID 103 (S): HA 4.430 4.430 4.819 -0.389 RESID 103 (S): CA 57.973 57.973 57.696 0.277 RESID 103 (S): CB 63.669 63.669 66.314 -2.645 RESID 103 (S): H 8.420 8.420 7.892 0.528 RESID 104 (K): N 124.163 124.163 121.165 2.998 RESID 104 (K): HA 4.620 4.620 4.803 -0.183 RESID 104 (K): CA 54.160 54.160 54.044 0.116 RESID 104 (K): CB 32.606 32.606 33.143 -0.537 RESID 104 (K): H 8.321 8.321 8.596 -0.275 RESID 105 (P): HA 4.412 4.412 4.539 -0.127 RESID 105 (P): CA 63.012 63.012 63.157 -0.145 RESID 105 (P): CB 32.152 32.152 32.317 -0.165 RESID 106 (K): N 122.072 122.072 119.704 2.368 RESID 106 (K): HA 4.338 4.338 4.639 -0.301 RESID 106 (K): CA 56.299 56.299 55.578 0.721 RESID 106 (K): CB 32.928 32.928 34.688 -1.760 RESID 106 (K): H 8.516 8.516 8.201 0.315 RESID 107 (T): N 115.252 115.252 110.618 4.634 RESID 107 (T): HA 4.323 4.323 4.336 -0.013 RESID 107 (T): CA 61.523 61.523 61.748 -0.225 RESID 107 (T): CB 69.778 69.778 69.136 0.642 RESID 107 (T): H 8.133 8.133 8.230 -0.097 RESID 108 (N): N 121.344 121.344 120.617 0.727 RESID 108 (N): HA 4.712 4.712 4.684 0.028 RESID 108 (N): CA 53.019 53.019 52.995 0.024 RESID 108 (N): CB 38.728 38.728 36.252 2.476 RESID 108 (N): H 8.537 8.537 8.718 -0.181 RESID 109 (M): N 121.309 121.309 111.394 9.915 RESID 109 (M): HA 4.437 4.437 4.612 -0.175 RESID 109 (M): CA 55.446 55.446 54.905 0.541 RESID 109 (M): CB 32.809 32.809 33.596 -0.787 RESID 109 (M): H 8.346 8.346 7.304 1.042 RESID 110 (K): N 122.292 122.292 122.694 -0.402 RESID 110 (K): HA 4.237 4.237 4.219 0.018 RESID 110 (K): CA 56.394 56.394 55.997 0.397 RESID 110 (K): CB 32.923 32.923 31.022 1.901 RESID 110 (K): H 8.300 8.300 8.000 0.300 RESID 111 (H): N 120.193 120.193 119.233 0.960 RESID 111 (H): HA 4.642 4.642 4.711 -0.069 RESID 111 (H): CA 55.391 55.391 54.741 0.650 RESID 111 (H): CB 29.501 29.501 29.725 -0.224 RESID 111 (H): H 8.406 8.406 7.812 0.594 RESID 112 (M): N 122.529 122.529 121.942 0.587 RESID 112 (M): HA 4.464 4.464 4.572 -0.108 RESID 112 (M): CA 55.125 55.125 55.930 -0.805 RESID 112 (M): CB 32.930 32.930 32.259 0.671 RESID 112 (M): H 8.326 8.326 8.245 0.081 RESID 113 (A): N 125.642 125.642 127.103 -1.461 RESID 113 (A): HA 4.315 4.315 4.564 -0.249 RESID 113 (A): CA 52.521 52.521 52.003 0.518 RESID 113 (A): CB 19.181 19.181 20.063 -0.882 RESID 113 (A): H 8.370 8.370 8.623 -0.253 RESID 114 (G): N 108.473 108.473 107.528 0.945 RESID 114 (G): CA 45.175 45.175 44.696 0.479 RESID 114 (G): H 8.373 8.373 8.152 0.221 RESID 115 (A): N 123.872 123.872 124.131 -0.259 RESID 115 (A): HA 4.316 4.316 4.021 0.295 RESID 115 (A): CA 52.496 52.496 52.550 -0.054 RESID 115 (A): CB 19.181 19.181 19.126 0.055 RESID 115 (A): H 8.134 8.134 8.119 0.015 RESID 116 (A): N 123.172 123.172 119.964 3.208 RESID 116 (A): HA 4.287 4.287 4.097 0.190 RESID 116 (A): CA 52.464 52.464 52.150 0.314 RESID 116 (A): CB 19.180 19.180 17.830 1.350 RESID 116 (A): H 8.268 8.268 8.116 0.152 RESID 117 (A): N 123.253 123.253 122.097 1.156 RESID 117 (A): HA 4.277 4.277 4.285 -0.008 RESID 117 (A): CA 52.383 52.383 52.221 0.162 RESID 117 (A): CB 19.156 19.156 17.628 1.528 RESID 117 (A): H 8.169 8.169 8.342 -0.173 RESID 118 (A): N 123.225 123.225 125.309 -2.084 RESID 118 (A): HA 4.282 4.282 4.497 -0.215 RESID 118 (A): CA 52.469 52.469 51.850 0.619 RESID 118 (A): CB 19.129 19.129 20.546 -1.417 RESID 118 (A): H 8.204 8.204 7.775 0.429 RESID 119 (G): N 107.906 107.906 107.550 0.356 RESID 119 (G): CA 45.089 45.089 44.912 0.177 RESID 119 (G): H 8.271 8.271 8.436 -0.165 RESID 120 (A): N 123.540 123.540 125.896 -2.356 RESID 120 (A): HA 4.339 4.339 4.427 -0.088 RESID 120 (A): CA 52.282 52.282 52.593 -0.311 RESID 120 (A): CB 19.432 19.432 19.170 0.262 RESID 120 (A): H 8.039 8.039 7.914 0.125 RESID 121 (V): N 119.579 119.579 115.505 4.074 RESID 121 (V): HA 4.117 4.117 3.772 0.345 RESID 121 (V): CA 62.142 62.142 63.440 -1.298 RESID 121 (V): CB 32.673 32.673 29.676 2.997 RESID 121 (V): H 8.109 8.109 8.837 -0.728 RESID 122 (V): N 124.655 124.655 121.698 2.957 RESID 122 (V): HA 4.081 4.081 3.994 0.087 RESID 122 (V): CA 62.430 62.430 63.693 -1.263 RESID 122 (V): CB 32.675 32.675 31.073 1.602 RESID 122 (V): H 8.262 8.262 7.415 0.847 RESID 123 (G): N 113.165 113.165 108.207 4.958 RESID 123 (G): CA 45.264 45.264 44.895 0.369 RESID 123 (G): H 8.528 8.528 8.325 0.203 RESID 124 (G): N 108.440 108.440 108.830 -0.390 RESID 124 (G): CA 45.264 45.264 46.005 -0.741 RESID 124 (G): H 8.245 8.245 7.945 0.300 RESID 125 (L): N 121.679 121.679 120.559 1.120 RESID 125 (L): HA 4.340 4.340 4.346 -0.006 RESID 125 (L): CA 54.808 54.808 55.774 -0.966 RESID 125 (L): CB 42.417 42.417 42.932 -0.515 RESID 125 (L): H 8.233 8.233 7.561 0.672 RESID 126 (G): N 109.818 109.818 107.364 2.454 RESID 126 (G): CA 46.266 46.266 45.459 0.806 RESID 126 (G): H 8.511 8.511 8.208 0.303 RESID 127 (G): N 109.485 109.485 109.906 -0.421 RESID 127 (G): CA 45.029 45.029 45.477 -0.449 RESID 127 (G): H 8.374 8.374 7.909 0.465 RESID 128 (Y): N 117.683 117.683 121.150 -3.467 RESID 128 (Y): HA 4.501 4.501 4.736 -0.235 RESID 128 (Y): CA 58.050 58.050 56.627 1.423 RESID 128 (Y): CB 40.362 40.362 41.005 -0.644 RESID 128 (Y): H 7.746 7.746 8.179 -0.433 RESID 129 (M): N 120.902 120.902 117.565 3.337 RESID 129 (M): HA 4.534 4.534 4.809 -0.275 RESID 129 (M): CA 53.516 53.516 53.718 -0.202 RESID 129 (M): CB 34.851 34.851 36.957 -2.106 RESID 129 (M): H 9.005 9.005 8.688 0.317 RESID 130 (L): N 121.514 121.514 117.397 4.117 RESID 130 (L): HA 4.464 4.464 5.112 -0.648 RESID 130 (L): CA 53.359 53.359 53.024 0.335 RESID 130 (L): CB 43.482 43.482 45.913 -2.431 RESID 130 (L): H 8.034 8.034 8.138 -0.104 RESID 131 (G): N 114.895 114.895 109.123 5.772 RESID 131 (G): CA 44.698 44.698 44.927 -0.229 RESID 131 (G): H 9.375 9.375 8.508 0.867 RESID 132 (S): N 113.692 113.692 117.954 -4.262 RESID 132 (S): HA 4.429 4.429 4.358 0.071 RESID 132 (S): CA 58.191 58.191 59.077 -0.886 RESID 132 (S): CB 63.938 63.938 63.600 0.338 RESID 132 (S): H 8.345 8.345 8.545 -0.200 RESID 133 (A): N 125.505 125.505 122.111 3.394 RESID 133 (A): HA 4.437 4.437 4.648 -0.211 RESID 133 (A): CA 52.936 52.936 52.026 0.910 RESID 133 (A): CB 18.412 18.412 20.939 -2.527 RESID 133 (A): H 8.735 8.735 7.882 0.853 RESID 134 (M): N 120.707 120.707 120.468 0.239 RESID 134 (M): HA 4.756 4.756 5.027 -0.271 RESID 134 (M): CA 54.242 54.242 54.393 -0.151 RESID 134 (M): CB 36.727 36.727 35.668 1.059 RESID 134 (M): H 8.686 8.686 8.632 0.054 RESID 135 (S): N 116.235 116.235 117.503 -1.268 RESID 135 (S): HA 4.375 4.375 4.528 -0.153 RESID 135 (S): CA 58.410 58.410 58.548 -0.138 RESID 135 (S): CB 63.016 63.016 63.528 -0.512 RESID 135 (S): H 8.397 8.397 8.377 0.020 RESID 136 (R): N 126.632 126.632 122.035 4.597 RESID 136 (R): HA 4.406 4.406 4.740 -0.334 RESID 136 (R): CA 54.783 54.783 53.040 1.743 RESID 136 (R): CB 29.040 29.040 29.127 -0.087 RESID 136 (R): H 8.668 8.668 8.699 -0.031 RESID 137 (P): HA 4.422 4.422 4.669 -0.247 RESID 137 (P): CA 62.327 62.327 62.508 -0.181 RESID 137 (P): CB 32.269 32.269 32.740 -0.471 RESID 138 (I): N 122.521 122.521 120.417 2.104 RESID 138 (I): HA 4.148 4.148 4.195 -0.047 RESID 138 (I): CA 60.916 60.916 60.703 0.213 RESID 138 (I): CB 36.234 36.234 39.107 -2.873 RESID 138 (I): H 8.603 8.603 8.125 0.478 RESID 139 (I): N 126.683 126.683 125.683 1.000 RESID 139 (I): HA 3.927 3.927 3.825 0.102 RESID 139 (I): CA 58.700 58.700 58.701 -0.001 RESID 139 (I): CB 39.345 39.345 40.948 -1.603 RESID 139 (I): H 6.514 6.514 8.067 -1.553 RESID 140 (H): N 121.997 121.997 121.733 0.264 RESID 140 (H): HA 4.918 4.918 4.429 0.489 RESID 140 (H): CA 54.065 54.065 55.623 -1.558 RESID 140 (H): CB 29.466 29.466 28.360 1.106 RESID 140 (H): H 8.203 8.203 7.476 0.727 RESID 141 (F): N 124.334 124.334 122.944 1.390 RESID 141 (F): HA 4.348 4.348 4.598 -0.250 RESID 141 (F): CA 59.251 59.251 58.244 1.007 RESID 141 (F): CB 41.448 41.448 40.056 1.392 RESID 141 (F): H 10.160 10.160 8.052 2.108 RESID 142 (G): N 108.368 108.368 107.258 1.110 RESID 142 (G): CA 45.516 45.516 44.965 0.551 RESID 142 (G): H 8.984 8.984 8.106 0.878 RESID 143 (S): N 111.819 111.819 115.271 -3.452 RESID 143 (S): HA 4.810 4.810 4.623 0.187 RESID 143 (S): CA 56.498 56.498 56.585 -0.087 RESID 143 (S): CB 65.964 65.964 65.338 0.626 RESID 143 (S): H 7.334 7.334 7.721 -0.387 RESID 144 (D): N 124.249 124.249 122.235 2.014 RESID 144 (D): HA 4.500 4.500 4.447 0.053 RESID 144 (D): CA 57.493 57.493 57.727 -0.235 RESID 144 (D): CB 40.664 40.664 40.760 -0.096 RESID 144 (D): H 9.014 9.014 8.753 0.261 RESID 145 (Y): N 118.991 118.991 115.102 3.889 RESID 145 (Y): HA 4.196 4.196 4.383 -0.187 RESID 145 (Y): CA 61.351 61.351 59.246 2.105 RESID 145 (Y): CB 38.075 38.075 36.875 1.200 RESID 145 (Y): H 8.551 8.551 7.728 0.823 RESID 146 (E): N 119.217 119.217 119.941 -0.724 RESID 146 (E): HA 3.563 3.563 4.484 -0.921 RESID 146 (E): CA 59.921 59.921 58.831 1.090 RESID 146 (E): CB 30.297 30.297 29.609 0.688 RESID 146 (E): H 7.741 7.741 7.759 -0.018 RESID 147 (D): N 119.565 119.565 120.690 -1.125 RESID 147 (D): HA 4.498 4.498 4.633 -0.135 RESID 147 (D): CA 58.185 58.185 57.472 0.713 RESID 147 (D): CB 40.598 40.598 41.058 -0.460 RESID 147 (D): H 8.139 8.139 8.097 0.042 RESID 148 (R): N 120.296 120.296 118.195 2.101 RESID 148 (R): HA 4.004 4.004 4.119 -0.115 RESID 148 (R): CA 59.393 59.393 58.648 0.745 RESID 148 (R): CB 29.910 29.910 29.858 0.052 RESID 148 (R): H 8.181 8.181 7.849 0.332 RESID 149 (Y): N 121.152 121.152 121.318 -0.166 RESID 149 (Y): HA 3.819 3.819 4.242 -0.423 RESID 149 (Y): CA 62.195 62.195 59.870 2.325 RESID 149 (Y): CB 37.808 37.808 38.346 -0.538 RESID 149 (Y): H 8.333 8.333 7.532 0.801 RESID 150 (Y): N 120.365 120.365 121.148 -0.783 RESID 150 (Y): HA 4.122 4.122 3.527 0.595 RESID 150 (Y): CA 62.969 62.969 60.591 2.378 RESID 150 (Y): CB 38.207 38.207 37.949 0.258 RESID 150 (Y): H 8.942 8.942 8.078 0.864 RESID 151 (R): N 117.982 117.982 116.258 1.724 RESID 151 (R): HA 3.938 3.938 3.502 0.436 RESID 151 (R): CA 59.940 59.940 58.271 1.669 RESID 151 (R): CB 29.731 29.731 29.645 0.086 RESID 151 (R): H 7.938 7.938 7.405 0.533 RESID 152 (E): N 116.389 116.389 118.535 -2.146 RESID 152 (E): HA 4.059 4.059 4.002 0.057 RESID 152 (E): CA 57.990 57.990 58.806 -0.816 RESID 152 (E): CB 29.915 29.915 29.501 0.414 RESID 152 (E): H 8.068 8.068 7.673 0.395 RESID 153 (N): N 114.690 114.690 114.709 -0.019 RESID 153 (N): HA 4.406 4.406 4.506 -0.100 RESID 153 (N): CA 54.814 54.814 53.241 1.573 RESID 153 (N): CB 41.178 41.178 38.068 3.110 RESID 153 (N): H 7.525 7.525 7.730 -0.205 RESID 154 (M): N 119.058 119.058 121.420 -2.362 RESID 154 (M): HA 3.417 3.417 3.699 -0.282 RESID 154 (M): CA 59.193 59.193 59.065 0.128 RESID 154 (M): CB 30.258 30.258 32.151 -1.893 RESID 154 (M): H 7.993 7.993 6.822 1.171 RESID 155 (H): N 116.083 116.083 115.552 0.531 RESID 155 (H): HA 4.208 4.208 4.330 -0.122 RESID 155 (H): CA 57.382 57.382 58.023 -0.641 RESID 155 (H): CB 28.955 28.955 29.591 -0.636 RESID 155 (H): H 7.988 7.988 8.216 -0.228 RESID 156 (R): N 118.993 118.993 117.206 1.787 RESID 156 (R): HA 4.133 4.133 4.298 -0.165 RESID 156 (R): CA 56.135 56.135 56.524 -0.389 RESID 156 (R): CB 30.521 30.521 30.685 -0.164 RESID 156 (R): H 7.488 7.488 7.337 0.151 RESID 157 (Y): N 121.321 121.321 117.880 3.441 RESID 157 (Y): HA 4.991 4.991 4.640 0.351 RESID 157 (Y): CA 52.644 52.644 53.670 -1.026 RESID 157 (Y): CB 34.873 34.873 38.153 -3.280 RESID 157 (Y): H 7.433 7.433 7.130 0.303 RESID 158 (P): HA 4.338 4.338 4.394 -0.056 RESID 158 (P): CA 63.651 63.651 62.386 1.265 RESID 158 (P): CB 32.005 32.005 33.180 -1.175 RESID 159 (N): N 116.696 116.696 117.614 -0.918 RESID 159 (N): HA 4.690 4.690 4.630 0.060 RESID 159 (N): CA 51.997 51.997 53.412 -1.415 RESID 159 (N): CB 38.375 38.375 39.215 -0.840 RESID 159 (N): H 8.673 8.673 8.599 0.074 RESID 160 (Q): N 114.313 114.313 117.359 -3.046 RESID 160 (Q): HA 4.523 4.523 4.658 -0.135 RESID 160 (Q): CA 54.286 54.286 54.453 -0.167 RESID 160 (Q): CB 32.975 32.975 32.614 0.361 RESID 160 (Q): H 7.319 7.319 7.694 -0.375 RESID 161 (V): N 112.569 112.569 115.303 -2.734 RESID 161 (V): HA 4.927 4.927 4.511 0.416 RESID 161 (V): CA 58.651 58.651 60.272 -1.621 RESID 161 (V): CB 33.812 33.812 34.447 -0.635 RESID 161 (V): H 8.477 8.477 8.191 0.286 RESID 162 (Y): N 121.525 121.525 124.375 -2.850 RESID 162 (Y): HA 5.507 5.507 5.344 0.163 RESID 162 (Y): CA 57.133 57.133 55.926 1.207 RESID 162 (Y): CB 41.970 41.970 41.845 0.125 RESID 162 (Y): H 8.490 8.490 8.504 -0.014 RESID 163 (Y): N 111.081 111.081 119.154 -8.073 RESID 163 (Y): HA 4.758 4.758 5.128 -0.370 RESID 163 (Y): CA 55.367 55.367 56.694 -1.327 RESID 163 (Y): CB 40.401 40.401 40.063 0.338 RESID 163 (Y): H 8.593 8.593 8.521 0.072 RESID 165 (P): HA 4.490 4.490 4.426 0.064 RESID 165 (P): CA 62.967 62.967 63.580 -0.613 RESID 165 (P): CB 32.372 32.372 32.399 -0.027 RESID 166 (M): N 121.408 121.408 117.951 3.457 RESID 166 (M): HA 4.438 4.438 3.904 0.534 RESID 166 (M): CA 57.081 57.081 55.491 1.590 RESID 166 (M): CB 32.165 32.165 31.167 0.998 RESID 166 (M): H 9.013 9.013 8.769 0.244 RESID 167 (D): N 119.933 119.933 119.820 0.113 RESID 167 (D): HA 4.754 4.754 4.451 0.303 RESID 167 (D): CA 52.485 52.485 56.005 -3.520 RESID 167 (D): CB 38.802 38.802 41.199 -2.397 RESID 167 (D): H 8.176 8.176 8.500 -0.324 RESID 168 (E): N 116.934 116.934 114.958 1.976 RESID 168 (E): HA 4.308 4.308 4.120 0.188 RESID 168 (E): CA 58.638 58.638 56.040 2.598 RESID 168 (E): CB 29.185 29.185 31.301 -2.116 RESID 168 (E): H 8.332 8.332 7.759 0.573 RESID 170 (S): N 116.603 116.603 117.220 -0.617 RESID 170 (S): HA 4.374 4.374 4.461 -0.087 RESID 170 (S): CA 58.475 58.475 57.290 1.185 RESID 170 (S): CB 63.677 63.677 63.581 0.096 RESID 170 (S): H 8.560 8.560 7.968 0.592 RESID 172 (Q): N 120.404 120.404 118.011 2.393 RESID 172 (Q): HA 4.750 4.750 4.613 0.137 RESID 172 (Q): CA 59.899 59.899 54.877 5.022 RESID 172 (Q): CB 29.023 29.023 32.086 -3.063 RESID 172 (Q): H 8.635 8.635 7.631 1.004 RESID 173 (N): N 116.470 116.470 121.832 -5.362 RESID 173 (N): HA 4.237 4.237 4.305 -0.068 RESID 173 (N): CA 56.470 56.470 55.727 0.743 RESID 173 (N): CB 37.812 37.812 38.613 -0.801 RESID 173 (N): H 8.352 8.352 8.921 -0.569 RESID 174 (N): N 118.500 118.500 119.344 -0.844 RESID 174 (N): HA 4.534 4.534 4.202 0.332 RESID 174 (N): CA 55.905 55.905 55.045 0.860 RESID 174 (N): CB 37.760 37.760 37.991 -0.231 RESID 174 (N): H 8.602 8.602 8.358 0.244 RESID 175 (F): CB 39.641 39.641 37.872 1.769 RESID 176 (V): N 120.134 120.134 120.681 -0.547 RESID 176 (V): HA 3.564 3.564 2.605 0.959 RESID 176 (V): CA 67.737 67.737 65.474 2.263 RESID 176 (V): CB 31.951 31.951 30.702 1.249 RESID 176 (V): H 9.002 9.002 7.208 1.794 RESID 177 (H): N 117.217 117.217 118.625 -1.408 RESID 177 (H): HA 4.304 4.304 4.090 0.214 RESID 177 (H): CA 59.781 59.781 58.813 0.968 RESID 177 (H): CB 28.264 28.264 29.707 -1.443 RESID 177 (H): H 8.330 8.330 7.680 0.650 RESID 178 (D): N 118.497 118.497 118.845 -0.348 RESID 178 (D): HA 4.500 4.500 4.607 -0.107 RESID 178 (D): CA 57.423 57.423 56.212 1.211 RESID 178 (D): CB 41.792 41.792 41.203 0.589 RESID 178 (D): H 7.696 7.696 7.874 -0.178 RESID 179 (C): N 119.012 119.012 120.295 -1.283 RESID 179 (C): HA 4.753 4.753 4.264 0.489 RESID 179 (C): CA 58.466 58.466 62.305 -3.839 RESID 179 (C): CB 40.758 40.758 25.646 15.111 RESID 179 (C): H 8.037 8.037 7.423 0.614 RESID 180 (V): N 125.063 125.063 120.430 4.633 RESID 180 (V): HA 3.667 3.667 3.662 0.006 RESID 180 (V): CA 66.293 66.293 66.891 -0.598 RESID 180 (V): CB 32.028 32.028 32.046 -0.018 RESID 180 (V): H 9.212 9.212 8.508 0.704 RESID 181 (N): N 116.153 116.153 119.102 -2.949 RESID 181 (N): HA 4.311 4.311 4.473 -0.162 RESID 181 (N): CA 56.622 56.622 56.303 0.319 RESID 181 (N): CB 38.749 38.749 38.215 0.534 RESID 181 (N): H 7.626 7.626 7.469 0.157 RESID 182 (I): N 118.637 118.637 120.082 -1.445 RESID 182 (I): HA 3.787 3.787 3.766 0.021 RESID 182 (I): CA 62.078 62.078 64.238 -2.160 RESID 182 (I): CB 36.535 36.535 36.648 -0.113 RESID 182 (I): H 8.610 8.610 8.700 -0.090 RESID 183 (T): N 118.229 118.229 117.584 0.645 RESID 183 (T): HA 4.097 4.097 4.093 0.004 RESID 183 (T): CA 68.834 68.834 67.476 1.358 RESID 183 (T): CB 68.258 68.258 68.532 -0.274 RESID 183 (T): H 8.140 8.140 8.059 0.081 RESID 184 (I): N 120.906 120.906 121.817 -0.911 RESID 184 (I): HA 3.666 3.666 3.873 -0.207 RESID 184 (I): CA 66.259 66.259 63.493 2.766 RESID 184 (I): CB 36.824 36.824 37.852 -1.028 RESID 184 (I): H 8.450 8.450 7.891 0.559 RESID 185 (K): N 123.208 123.208 121.339 1.869 RESID 185 (K): HA 4.067 4.067 3.833 0.234 RESID 185 (K): CA 59.987 59.987 60.254 -0.267 RESID 185 (K): CB 32.119 32.119 32.156 -0.037 RESID 185 (K): H 8.067 8.067 8.328 -0.261 RESID 186 (Q): N 116.879 116.879 117.961 -1.082 RESID 186 (Q): HA 4.059 4.059 3.990 0.069 RESID 186 (Q): CA 58.010 58.010 58.877 -0.867 RESID 186 (Q): CB 27.982 27.982 28.256 -0.274 RESID 186 (Q): H 8.493 8.493 8.347 0.146 RESID 187 (H): N 119.676 119.676 121.177 -1.501 RESID 187 (H): HA 4.579 4.579 4.457 0.122 RESID 187 (H): CA 59.465 59.465 59.449 0.016 RESID 187 (H): CB 31.628 31.628 29.728 1.900 RESID 187 (H): H 8.435 8.435 7.696 0.739 RESID 188 (T): N 114.500 114.500 116.015 -1.515 RESID 188 (T): HA 4.090 4.090 3.765 0.325 RESID 188 (T): CA 66.210 66.210 65.758 0.452 RESID 188 (T): CB 68.800 68.800 68.488 0.312 RESID 188 (T): H 8.440 8.440 8.349 0.091 RESID 189 (V): N 122.934 122.934 120.242 2.692 RESID 189 (V): HA 3.838 3.838 3.787 0.051 RESID 189 (V): CA 65.832 65.832 65.231 0.601 RESID 189 (V): CB 31.897 31.897 31.985 -0.088 RESID 189 (V): H 8.057 8.057 7.678 0.379 RESID 190 (T): N 115.101 115.101 111.933 3.168 RESID 190 (T): HA 4.140 4.140 4.093 0.047 RESID 190 (T): CA 64.907 64.907 66.131 -1.224 RESID 190 (T): CB 69.041 69.041 68.378 0.663 RESID 190 (T): H 8.131 8.131 7.534 0.597 RESID 191 (T): N 114.546 114.546 118.911 -4.365 RESID 191 (T): HA 4.092 4.092 3.811 0.281 RESID 191 (T): CA 64.801 64.801 67.760 -2.959 RESID 191 (T): CB 69.145 69.145 68.152 0.993 RESID 191 (T): H 8.011 8.011 7.823 0.188 RESID 192 (T): N 117.876 117.876 113.993 3.883 RESID 192 (T): HA 4.373 4.373 4.626 -0.253 RESID 192 (T): CA 64.935 64.935 65.403 -0.467 RESID 192 (T): CB 69.043 69.043 68.171 0.872 RESID 192 (T): H 8.224 8.224 7.514 0.710 RESID 193 (T): N 116.232 116.232 118.226 -1.994 RESID 193 (T): HA 4.204 4.204 4.105 0.099 RESID 193 (T): CA 64.311 64.311 65.495 -1.184 RESID 193 (T): CB 68.981 68.981 68.541 0.440 RESID 193 (T): H 7.805 7.805 7.579 0.226 RESID 194 (K): N 119.843 119.843 118.581 1.262 RESID 194 (K): HA 4.384 4.384 4.376 0.008 RESID 194 (K): CA 56.220 56.220 55.357 0.863 RESID 194 (K): CB 32.527 32.527 32.361 0.166 RESID 194 (K): H 7.504 7.504 7.640 -0.136 RESID 195 (G): N 107.946 107.946 107.823 0.123 RESID 195 (G): CA 45.431 45.431 45.306 0.125 RESID 195 (G): H 7.924 7.924 7.723 0.201 RESID 196 (E): N 120.063 120.063 119.877 0.186 RESID 196 (E): HA 4.255 4.255 4.676 -0.421 RESID 196 (E): CA 55.597 55.597 54.663 0.934 RESID 196 (E): CB 31.073 31.073 32.820 -1.747 RESID 196 (E): H 7.465 7.465 8.172 -0.707 RESID 197 (N): N 119.350 119.350 119.643 -0.293 RESID 197 (N): HA 4.657 4.657 5.052 -0.395 RESID 197 (N): CA 52.673 52.673 53.076 -0.403 RESID 197 (N): CB 40.827 40.827 40.275 0.552 RESID 197 (N): H 8.458 8.458 8.617 -0.159 RESID 198 (F): N 121.688 121.688 120.167 1.521 RESID 198 (F): HA 5.317 5.317 4.835 0.482 RESID 198 (F): CA 56.571 56.571 56.422 0.149 RESID 198 (F): CB 40.093 40.093 42.774 -2.681 RESID 198 (F): H 8.709 8.709 8.709 0.000 RESID 199 (T): N 115.904 115.904 115.293 0.611 RESID 199 (T): HA 4.624 4.624 4.590 0.034 RESID 199 (T): CA 60.343 60.343 61.064 -0.721 RESID 199 (T): CB 72.033 72.033 70.508 1.525 RESID 199 (T): H 9.547 9.547 8.964 0.583 RESID 200 (E): N 119.988 119.988 120.495 -0.507 RESID 200 (E): HA 4.067 4.067 4.024 0.043 RESID 200 (E): CA 60.027 60.027 59.754 0.273 RESID 200 (E): CB 28.976 28.976 28.635 0.341 RESID 200 (E): H 9.132 9.132 8.983 0.149 RESID 201 (T): N 116.221 116.221 116.275 -0.054 RESID 201 (T): HA 3.796 3.796 4.134 -0.338 RESID 201 (T): CA 66.781 66.781 66.790 -0.009 RESID 201 (T): CB 68.581 68.581 68.306 0.275 RESID 201 (T): H 7.934 7.934 8.118 -0.184 RESID 202 (D): N 120.001 120.001 123.108 -3.107 RESID 202 (D): HA 4.598 4.598 4.509 0.089 RESID 202 (D): CA 57.984 57.984 58.188 -0.204 RESID 202 (D): CB 41.756 41.756 41.066 0.690 RESID 202 (D): H 7.503 7.503 8.180 -0.677 RESID 203 (V): N 119.529 119.529 119.128 0.401 RESID 203 (V): HA 3.279 3.279 3.655 -0.376 RESID 203 (V): CA 67.817 67.817 66.064 1.753 RESID 203 (V): CB 31.528 31.528 31.161 0.367 RESID 203 (V): H 8.209 8.209 7.755 0.454 RESID 204 (K): N 119.051 119.051 120.231 -1.180 RESID 204 (K): HA 4.082 4.082 4.189 -0.107 RESID 204 (K): CA 59.268 59.268 59.514 -0.246 RESID 204 (K): CB 31.979 31.979 32.542 -0.563 RESID 204 (K): H 7.714 7.714 7.912 -0.198 RESID 205 (M): N 118.581 118.581 116.857 1.724 RESID 205 (M): HA 4.167 4.167 4.480 -0.313 RESID 205 (M): CA 59.984 59.984 58.470 1.514 RESID 205 (M): CB 32.933 32.933 33.177 -0.244 RESID 205 (M): H 8.182 8.182 8.263 -0.081 RESID 206 (M): N 118.259 118.259 118.238 0.021 RESID 206 (M): HA 3.561 3.561 4.050 -0.489 RESID 206 (M): CA 59.967 59.967 58.393 1.574 RESID 206 (M): CB 33.824 33.824 31.697 2.127 RESID 206 (M): H 8.691 8.691 8.182 0.509 RESID 207 (E): N 118.878 118.878 120.164 -1.286 RESID 207 (E): HA 3.658 3.658 3.892 -0.234 RESID 207 (E): CA 60.702 60.702 59.504 1.198 RESID 207 (E): CB 29.000 29.000 29.335 -0.335 RESID 207 (E): H 8.544 8.544 8.032 0.512 RESID 208 (R): N 116.694 116.694 116.891 -0.197 RESID 208 (R): HA 4.228 4.228 4.032 0.196 RESID 208 (R): CA 58.554 58.554 59.034 -0.480 RESID 208 (R): CB 30.136 30.136 30.020 0.116 RESID 208 (R): H 7.289 7.289 7.738 -0.449 RESID 209 (V): N 119.035 119.035 115.561 3.474 RESID 209 (V): HA 3.837 3.837 4.076 -0.239 RESID 209 (V): CA 65.766 65.766 64.961 0.805 RESID 209 (V): CB 32.213 32.213 31.693 0.520 RESID 209 (V): H 8.279 8.279 7.397 0.882 RESID 210 (V): N 121.668 121.668 117.356 4.312 RESID 210 (V): HA 3.597 3.597 3.971 -0.374 RESID 210 (V): CA 66.639 66.639 65.185 1.454 RESID 210 (V): CB 31.097 31.097 31.067 0.031 RESID 210 (V): H 9.183 9.183 7.576 1.607 RESID 211 (E): N 120.770 120.770 121.043 -0.273 RESID 211 (E): HA 3.603 3.603 3.867 -0.264 RESID 211 (E): CA 61.132 61.132 60.224 0.908 RESID 211 (E): CB 29.153 29.153 29.176 -0.023 RESID 211 (E): H 8.041 8.041 7.617 0.424 RESID 212 (Q): N 114.580 114.580 117.133 -2.553 RESID 212 (Q): HA 3.662 3.662 4.108 -0.446 RESID 212 (Q): CA 58.509 58.509 57.690 0.819 RESID 212 (Q): CB 27.824 27.824 28.122 -0.298 RESID 212 (Q): H 7.096 7.096 7.831 -0.735 RESID 213 (M): N 119.748 119.748 120.680 -0.932 RESID 213 (M): HA 4.167 4.167 4.197 -0.030 RESID 213 (M): CA 59.928 59.928 59.070 0.858 RESID 213 (M): CB 34.529 34.529 32.591 1.938 RESID 213 (M): H 8.145 8.145 7.667 0.478 RESID 214 (C): N 119.538 119.538 118.958 0.580 RESID 214 (C): HA 4.427 4.427 4.211 0.216 RESID 214 (C): CA 59.838 59.838 62.160 -2.322 RESID 214 (C): CB 41.798 41.798 25.648 16.150 RESID 214 (C): H 9.275 9.275 7.849 1.426 RESID 215 (I): N 123.982 123.982 120.907 3.075 RESID 215 (I): HA 3.579 3.579 3.824 -0.245 RESID 215 (I): CA 66.649 66.649 65.479 1.170 RESID 215 (I): CB 38.152 38.152 37.830 0.322 RESID 215 (I): H 8.434 8.434 7.721 0.713 RESID 216 (T): N 118.728 118.728 116.396 2.332 RESID 216 (T): HA 3.835 3.835 3.947 -0.112 RESID 216 (T): CA 67.425 67.425 67.029 0.396 RESID 216 (T): CB 68.035 68.035 68.191 -0.156 RESID 216 (T): H 8.097 8.097 7.898 0.199 RESID 217 (Q): N 122.368 122.368 120.238 2.130 RESID 217 (Q): HA 3.662 3.662 4.105 -0.443 RESID 217 (Q): CA 58.462 58.462 58.454 0.008 RESID 217 (Q): CB 28.075 28.075 28.381 -0.306 RESID 217 (Q): H 8.637 8.637 7.657 0.980 RESID 218 (Y): N 121.512 121.512 122.650 -1.138 RESID 218 (Y): HA 2.929 2.929 3.978 -1.049 RESID 218 (Y): CA 61.904 61.904 61.420 0.484 RESID 218 (Y): CB 37.075 37.075 38.391 -1.316 RESID 218 (Y): H 8.705 8.705 8.984 -0.279 RESID 219 (K): N 120.801 120.801 117.488 3.313 RESID 219 (K): HA 3.667 3.667 3.629 0.038 RESID 219 (K): CA 60.001 60.001 58.062 1.940 RESID 219 (K): CB 31.732 31.732 31.584 0.148 RESID 219 (K): H 8.232 8.232 8.358 -0.126 RESID 220 (R): HA 3.978 3.978 3.979 -0.001 RESID 220 (R): CA 59.013 59.013 58.792 0.221 RESID 220 (R): CB 30.028 30.028 30.032 -0.004 RESID 221 (E): N 119.690 119.690 118.681 1.009 RESID 221 (E): HA 4.035 4.035 4.135 -0.100 RESID 221 (E): CA 58.006 58.006 58.614 -0.608 RESID 221 (E): CB 29.270 29.270 29.486 -0.216 RESID 221 (E): H 8.521 8.521 8.079 0.442 RESID 222 (S): N 115.963 115.963 116.084 -0.121 RESID 222 (S): HA 3.884 3.884 3.890 -0.006 RESID 222 (S): CA 61.500 61.500 61.957 -0.457 RESID 222 (S): CB 62.207 62.207 62.011 0.196 RESID 222 (S): H 8.543 8.543 8.224 0.319 RESID 223 (Q): N 120.695 120.695 120.401 0.294 RESID 223 (Q): HA 4.152 4.152 3.868 0.284 RESID 223 (Q): CA 58.646 58.646 58.377 0.269 RESID 223 (Q): CB 28.299 28.299 28.438 -0.139 RESID 223 (Q): H 7.486 7.486 7.401 0.085 RESID 224 (A): N 120.905 120.905 121.151 -0.246 RESID 224 (A): HA 4.169 4.169 4.137 0.032 RESID 224 (A): CA 54.404 54.404 54.361 0.043 RESID 224 (A): CB 18.233 18.233 18.331 -0.098 RESID 224 (A): H 7.497 7.497 7.367 0.130 RESID 225 (Y): N 119.969 119.969 121.187 -1.218 RESID 225 (Y): HA 4.080 4.080 4.128 -0.048 RESID 225 (Y): CA 61.060 61.060 61.271 -0.211 RESID 225 (Y): CB 39.008 39.008 38.599 0.409 RESID 225 (Y): H 8.215 8.215 7.720 0.495 RESID 226 (Y): N 117.988 117.988 116.677 1.311 RESID 226 (Y): HA 4.319 4.319 3.908 0.411 RESID 226 (Y): CA 59.543 59.543 58.332 1.211 RESID 226 (Y): CB 37.769 37.769 36.752 1.018 RESID 226 (Y): H 8.022 8.022 8.692 -0.670 RESID 227 (Q): N 118.911 118.911 118.682 0.229 RESID 227 (Q): HA 4.189 4.189 4.080 0.109 RESID 227 (Q): CA 57.002 57.002 57.747 -0.745 RESID 227 (Q): CB 28.740 28.740 27.630 1.110 RESID 227 (Q): H 7.838 7.838 7.655 0.183 RESID 228 (R): N 119.910 119.910 118.871 1.039 RESID 228 (R): HA 4.207 4.207 4.115 0.092 RESID 228 (R): CA 57.338 57.338 57.019 0.319 RESID 228 (R): CB 30.390 30.390 29.785 0.605 RESID 228 (R): H 7.862 7.862 7.799 0.063 RESID 229 (G): N 108.627 108.627 106.157 2.470 RESID 229 (G): CA 45.477 45.477 44.402 1.075 RESID 229 (G): H 8.092 8.092 7.678 0.414 RESID 230 (S): N 115.141 115.141 116.270 -1.129 RESID 230 (S): HA 4.330 4.330 4.552 -0.222 RESID 230 (S): CA 58.650 58.650 58.419 0.231 RESID 230 (S): CB 63.641 63.641 64.187 -0.546 RESID 230 (S): H 8.050 8.050 7.537 0.513 N HA C CA CB H RESID 92 (G): 1.387 ----- ----- 0.335 ----- -0.410 RESID 93 (G): 1.187 ----- ----- -0.520 ----- -0.553 RESID 94 (G): 1.020 ----- ----- 0.601 ----- 0.083 RESID 95 (T): 0.464 0.000 ----- 0.596 -0.148 0.161 RESID 96 (H): 0.057 -0.143 ----- -0.232 -0.464 -0.126 RESID 97 (S): -0.137 -0.027 ----- 0.133 -0.519 0.167 RESID 98 (Q): -1.144 -0.408 ----- 1.081 -1.411 0.033 RESID 99 (W): -7.644 0.085 ----- -0.647 -0.779 -0.603 RESID 100 (N): -2.154 0.484 ----- 1.563 -1.315 0.449 RESID 101 (K): 0.867 0.175 ----- -0.474 -0.418 -0.005 RESID 102 (P): ----- -0.071 ----- -1.081 -0.104 ----- RESID 103 (S): 3.436 -0.389 ----- 0.277 -2.645 0.528 RESID 104 (K): 2.998 -0.183 ----- 0.116 -0.537 -0.275 RESID 105 (P): ----- -0.127 ----- -0.145 -0.165 ----- RESID 106 (K): 2.368 -0.301 ----- 0.721 -1.760 0.315 RESID 107 (T): 4.634 -0.013 ----- -0.225 0.642 -0.097 RESID 108 (N): 0.727 0.028 ----- 0.024 2.476 -0.181 RESID 109 (M): 9.915 -0.175 ----- 0.541 -0.787 1.042 RESID 110 (K): -0.402 0.018 ----- 0.397 1.901 0.300 RESID 111 (H): 0.960 -0.069 ----- 0.650 -0.224 0.594 RESID 112 (M): 0.587 -0.108 ----- -0.805 0.671 0.081 RESID 113 (A): -1.461 -0.249 ----- 0.518 -0.882 -0.253 RESID 114 (G): 0.945 ----- ----- 0.479 ----- 0.221 RESID 115 (A): -0.259 0.295 ----- -0.054 0.055 0.015 RESID 116 (A): 3.208 0.190 ----- 0.314 1.350 0.152 RESID 117 (A): 1.156 -0.008 ----- 0.162 1.528 -0.173 RESID 118 (A): -2.084 -0.215 ----- 0.619 -1.417 0.429 RESID 119 (G): 0.356 ----- ----- 0.177 ----- -0.165 RESID 120 (A): -2.356 -0.088 ----- -0.311 0.262 0.125 RESID 121 (V): 4.074 0.345 ----- -1.298 2.997 -0.728 RESID 122 (V): 2.957 0.087 ----- -1.263 1.602 0.847 RESID 123 (G): 4.958 ----- ----- 0.369 ----- 0.203 RESID 124 (G): -0.390 ----- ----- -0.741 ----- 0.300 RESID 125 (L): 1.120 -0.006 ----- -0.966 -0.515 0.672 RESID 126 (G): 2.454 ----- ----- 0.806 ----- 0.303 RESID 127 (G): -0.421 ----- ----- -0.449 ----- 0.465 RESID 128 (Y): -3.467 -0.235 ----- 1.423 -0.644 -0.433 RESID 129 (M): 3.337 -0.275 ----- -0.202 -2.106 0.317 RESID 130 (L): 4.117 -0.648 ----- 0.335 -2.431 -0.104 RESID 131 (G): 5.772 ----- ----- -0.229 ----- 0.867 RESID 132 (S): -4.262 0.071 ----- -0.886 0.338 -0.200 RESID 133 (A): 3.394 -0.211 ----- 0.910 -2.527 0.853 RESID 134 (M): 0.239 -0.271 ----- -0.151 1.059 0.054 RESID 135 (S): -1.268 -0.153 ----- -0.138 -0.512 0.020 RESID 136 (R): 4.597 -0.334 ----- 1.743 -0.087 -0.031 RESID 137 (P): ----- -0.247 ----- -0.181 -0.471 ----- RESID 138 (I): 2.104 -0.047 ----- 0.213 -2.873 0.478 RESID 139 (I): 1.000 0.102 ----- -0.001 -1.603 -1.553 RESID 140 (H): 0.264 0.489 ----- -1.558 1.106 0.727 RESID 141 (F): 1.390 -0.250 ----- 1.007 1.392 2.108 RESID 142 (G): 1.110 ----- ----- 0.551 ----- 0.878 RESID 143 (S): -3.452 0.187 ----- -0.087 0.626 -0.387 RESID 144 (D): 2.014 0.053 ----- -0.235 -0.096 0.261 RESID 145 (Y): 3.889 -0.187 ----- 2.105 1.200 0.823 RESID 146 (E): -0.724 -0.921 ----- 1.090 0.688 -0.018 RESID 147 (D): -1.125 -0.135 ----- 0.713 -0.460 0.042 RESID 148 (R): 2.101 -0.115 ----- 0.745 0.052 0.332 RESID 149 (Y): -0.166 -0.423 ----- 2.325 -0.538 0.801 RESID 150 (Y): -0.783 0.595 ----- 2.378 0.258 0.864 RESID 151 (R): 1.724 0.436 ----- 1.669 0.086 0.533 RESID 152 (E): -2.146 0.057 ----- -0.816 0.414 0.395 RESID 153 (N): -0.019 -0.100 ----- 1.573 3.110 -0.205 RESID 154 (M): -2.362 -0.282 ----- 0.128 -1.893 1.171 RESID 155 (H): 0.531 -0.122 ----- -0.641 -0.636 -0.228 RESID 156 (R): 1.787 -0.165 ----- -0.389 -0.164 0.151 RESID 157 (Y): 3.441 0.351 ----- -1.026 -3.280 0.303 RESID 158 (P): ----- -0.056 ----- 1.265 -1.175 ----- RESID 159 (N): -0.918 0.060 ----- -1.415 -0.840 0.074 RESID 160 (Q): -3.046 -0.135 ----- -0.167 0.361 -0.375 RESID 161 (V): -2.734 0.416 ----- -1.621 -0.635 0.286 RESID 162 (Y): -2.850 0.163 ----- 1.207 0.125 -0.014 RESID 163 (Y): -8.073 -0.370 ----- -1.327 0.338 0.072 RESID 165 (P): ----- 0.064 ----- -0.613 -0.027 ----- RESID 166 (M): 3.457 0.534 ----- 1.590 0.998 0.244 RESID 167 (D): 0.113 0.303 ----- -3.520 -2.397 -0.324 RESID 168 (E): 1.976 0.188 ----- 2.598 -2.116 0.573 RESID 170 (S): -0.617 -0.087 ----- 1.185 0.096 0.592 RESID 172 (Q): 2.393 0.137 ----- 5.022 -3.063 1.004 RESID 173 (N): -5.362 -0.068 ----- 0.743 -0.801 -0.569 RESID 174 (N): -0.844 0.332 ----- 0.860 -0.231 0.244 RESID 175 (F): ----- ----- ----- ----- 1.769 ----- RESID 176 (V): -0.547 0.959 ----- 2.263 1.249 1.794 RESID 177 (H): -1.408 0.214 ----- 0.968 -1.443 0.650 RESID 178 (D): -0.348 -0.107 ----- 1.211 0.589 -0.178 RESID 179 (C): -1.283 0.489 ----- -3.839 15.111 0.614 RESID 180 (V): 4.633 0.006 ----- -0.598 -0.018 0.704 RESID 181 (N): -2.949 -0.162 ----- 0.319 0.534 0.157 RESID 182 (I): -1.445 0.021 ----- -2.160 -0.113 -0.090 RESID 183 (T): 0.645 0.004 ----- 1.358 -0.274 0.081 RESID 184 (I): -0.911 -0.207 ----- 2.766 -1.028 0.559 RESID 185 (K): 1.869 0.234 ----- -0.267 -0.037 -0.261 RESID 186 (Q): -1.082 0.069 ----- -0.867 -0.274 0.146 RESID 187 (H): -1.501 0.122 ----- 0.016 1.900 0.739 RESID 188 (T): -1.515 0.325 ----- 0.452 0.312 0.091 RESID 189 (V): 2.692 0.051 ----- 0.601 -0.088 0.379 RESID 190 (T): 3.168 0.047 ----- -1.224 0.663 0.597 RESID 191 (T): -4.365 0.281 ----- -2.959 0.993 0.188 RESID 192 (T): 3.883 -0.253 ----- -0.467 0.872 0.710 RESID 193 (T): -1.994 0.099 ----- -1.184 0.440 0.226 RESID 194 (K): 1.262 0.008 ----- 0.863 0.166 -0.136 RESID 195 (G): 0.123 ----- ----- 0.125 ----- 0.201 RESID 196 (E): 0.186 -0.421 ----- 0.934 -1.747 -0.707 RESID 197 (N): -0.293 -0.395 ----- -0.403 0.552 -0.159 RESID 198 (F): 1.521 0.482 ----- 0.149 -2.681 0.000 RESID 199 (T): 0.611 0.034 ----- -0.721 1.525 0.583 RESID 200 (E): -0.507 0.043 ----- 0.273 0.341 0.149 RESID 201 (T): -0.054 -0.338 ----- -0.009 0.275 -0.184 RESID 202 (D): -3.107 0.089 ----- -0.204 0.690 -0.677 RESID 203 (V): 0.401 -0.376 ----- 1.753 0.367 0.454 RESID 204 (K): -1.180 -0.107 ----- -0.246 -0.563 -0.198 RESID 205 (M): 1.724 -0.313 ----- 1.514 -0.244 -0.081 RESID 206 (M): 0.021 -0.489 ----- 1.574 2.127 0.509 RESID 207 (E): -1.286 -0.234 ----- 1.198 -0.335 0.512 RESID 208 (R): -0.197 0.196 ----- -0.480 0.116 -0.449 RESID 209 (V): 3.474 -0.239 ----- 0.805 0.520 0.882 RESID 210 (V): 4.312 -0.374 ----- 1.454 0.031 1.607 RESID 211 (E): -0.273 -0.264 ----- 0.908 -0.023 0.424 RESID 212 (Q): -2.553 -0.446 ----- 0.819 -0.298 -0.735 RESID 213 (M): -0.932 -0.030 ----- 0.858 1.938 0.478 RESID 214 (C): 0.580 0.216 ----- -2.322 16.150 1.426 RESID 215 (I): 3.075 -0.245 ----- 1.170 0.322 0.713 RESID 216 (T): 2.332 -0.112 ----- 0.396 -0.156 0.199 RESID 217 (Q): 2.130 -0.443 ----- 0.008 -0.306 0.980 RESID 218 (Y): -1.138 -1.049 ----- 0.484 -1.316 -0.279 RESID 219 (K): 3.313 0.038 ----- 1.940 0.148 -0.126 RESID 220 (R): ----- -0.001 ----- 0.221 -0.004 ----- RESID 221 (E): 1.009 -0.100 ----- -0.608 -0.216 0.442 RESID 222 (S): -0.121 -0.006 ----- -0.457 0.196 0.319 RESID 223 (Q): 0.294 0.284 ----- 0.269 -0.139 0.085 RESID 224 (A): -0.246 0.032 ----- 0.043 -0.098 0.130 RESID 225 (Y): -1.218 -0.048 ----- -0.211 0.409 0.495 RESID 226 (Y): 1.311 0.411 ----- 1.211 1.018 -0.670 RESID 227 (Q): 0.229 0.109 ----- -0.745 1.110 0.183 RESID 228 (R): 1.039 0.092 ----- 0.319 0.605 0.063 RESID 229 (G): 2.470 ----- ----- 1.075 ----- 0.414 RESID 230 (S): -1.129 -0.222 ----- 0.231 -0.546 0.513 DATA CS_STAT_INFO N RMS: 2.557 ppm Count: 130 Average Difference: -0.426 +/- 2.531 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 149 Average Difference: 0.032 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.192 ppm Count: 136 Average Difference: -0.220 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 2.314 ppm Count: 124 Average Difference: -0.158 +/- 2.318 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 130 Average Difference: -0.210 +/- 0.545 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 91 (Q): N 119.729 119.729 118.977 0.752 RESID 91 (Q): HA 4.407 4.407 4.327 0.080 RESID 91 (Q): CA 55.969 55.969 56.101 -0.132 RESID 91 (Q): CB 29.576 29.576 29.489 0.087 RESID 91 (Q): H 8.267 8.267 8.363 -0.096 RESID 92 (G): N 110.081 110.081 106.693 3.388 RESID 92 (G): CA 45.115 45.115 44.666 0.449 RESID 92 (G): H 8.515 8.515 7.813 0.702 RESID 93 (G): N 108.748 108.748 106.250 2.498 RESID 93 (G): CA 45.228 45.228 45.146 0.082 RESID 93 (G): H 8.331 8.331 8.219 0.112 RESID 94 (G): N 108.857 108.857 107.508 1.349 RESID 94 (G): CA 45.172 45.172 45.254 -0.082 RESID 94 (G): H 8.362 8.362 9.124 -0.762 RESID 95 (T): N 113.538 113.538 112.871 0.667 RESID 95 (T): HA 4.282 4.282 4.909 -0.627 RESID 95 (T): CA 61.906 61.906 61.342 0.564 RESID 95 (T): CB 69.711 69.711 70.081 -0.370 RESID 95 (T): H 8.129 8.129 8.659 -0.530 RESID 96 (H): N 121.027 121.027 120.575 0.452 RESID 96 (H): HA 4.713 4.713 4.866 -0.153 RESID 96 (H): CA 55.169 55.169 55.365 -0.196 RESID 96 (H): CB 29.575 29.575 29.649 -0.074 RESID 96 (H): H 8.497 8.497 8.120 0.377 RESID 97 (S): N 117.031 117.031 117.241 -0.210 RESID 97 (S): HA 4.405 4.405 4.373 0.032 RESID 97 (S): CA 58.379 58.379 58.683 -0.304 RESID 97 (S): CB 63.535 63.535 63.546 -0.011 RESID 97 (S): H 8.275 8.275 8.022 0.253 RESID 98 (Q): N 122.084 122.084 124.465 -2.381 RESID 98 (Q): HA 4.279 4.279 4.633 -0.354 RESID 98 (Q): CA 55.970 55.970 55.617 0.353 RESID 98 (Q): CB 29.157 29.157 30.529 -1.372 RESID 98 (Q): H 8.462 8.462 8.459 0.003 RESID 99 (W): N 121.630 121.630 127.487 -5.857 RESID 99 (W): HA 4.676 4.676 4.811 -0.135 RESID 99 (W): CA 57.046 57.046 57.162 -0.116 RESID 99 (W): CB 29.440 29.440 31.051 -1.611 RESID 99 (W): H 8.086 8.086 8.458 -0.372 RESID 100 (N): N 120.591 120.591 120.953 -0.362 RESID 100 (N): HA 4.602 4.602 4.137 0.465 RESID 100 (N): CA 52.675 52.675 51.295 1.380 RESID 100 (N): CB 38.781 38.781 40.631 -1.850 RESID 100 (N): H 8.095 8.095 7.576 0.519 RESID 101 (K): N 122.656 122.656 120.486 2.170 RESID 101 (K): HA 4.435 4.435 4.053 0.382 RESID 101 (K): CA 54.139 54.139 54.264 -0.125 RESID 101 (K): CB 32.474 32.474 32.285 0.189 RESID 101 (K): H 7.985 7.985 7.962 0.023 RESID 102 (P): HA 4.425 4.425 4.299 0.126 RESID 102 (P): CA 63.065 63.065 63.312 -0.247 RESID 102 (P): CB 32.056 32.056 32.288 -0.231 RESID 103 (S): N 116.881 116.881 114.234 2.647 RESID 103 (S): HA 4.430 4.430 4.200 0.230 RESID 103 (S): CA 57.973 57.973 58.258 -0.285 RESID 103 (S): CB 63.669 63.669 62.568 1.101 RESID 103 (S): H 8.420 8.420 8.111 0.309 RESID 104 (K): N 124.163 124.163 120.416 3.747 RESID 104 (K): HA 4.620 4.620 4.412 0.208 RESID 104 (K): CA 54.160 54.160 55.195 -1.035 RESID 104 (K): CB 32.606 32.606 32.548 0.058 RESID 104 (K): H 8.321 8.321 7.715 0.606 RESID 105 (P): HA 4.412 4.412 4.490 -0.078 RESID 105 (P): CA 63.012 63.012 62.799 0.213 RESID 105 (P): CB 32.152 32.152 32.682 -0.530 RESID 106 (K): N 122.072 122.072 120.206 1.866 RESID 106 (K): HA 4.338 4.338 4.610 -0.272 RESID 106 (K): CA 56.299 56.299 55.867 0.432 RESID 106 (K): CB 32.928 32.928 34.127 -1.199 RESID 106 (K): H 8.516 8.516 8.321 0.195 RESID 107 (T): N 115.252 115.252 116.165 -0.913 RESID 107 (T): HA 4.323 4.323 4.650 -0.327 RESID 107 (T): CA 61.523 61.523 61.873 -0.350 RESID 107 (T): CB 69.778 69.778 69.701 0.077 RESID 107 (T): H 8.133 8.133 8.565 -0.432 RESID 108 (N): N 121.344 121.344 122.399 -1.055 RESID 108 (N): HA 4.712 4.712 4.804 -0.092 RESID 108 (N): CA 53.019 53.019 52.976 0.043 RESID 108 (N): CB 38.728 38.728 38.190 0.538 RESID 108 (N): H 8.537 8.537 8.858 -0.321 RESID 109 (M): N 121.309 121.309 118.234 3.075 RESID 109 (M): HA 4.437 4.437 4.510 -0.073 RESID 109 (M): CA 55.446 55.446 55.549 -0.103 RESID 109 (M): CB 32.809 32.809 30.812 1.997 RESID 109 (M): H 8.346 8.346 8.188 0.158 RESID 110 (K): N 122.292 122.292 122.054 0.238 RESID 110 (K): HA 4.237 4.237 4.398 -0.161 RESID 110 (K): CA 56.394 56.394 56.551 -0.157 RESID 110 (K): CB 32.923 32.923 32.975 -0.052 RESID 110 (K): H 8.300 8.300 7.997 0.303 RESID 111 (H): N 120.193 120.193 123.665 -3.472 RESID 111 (H): HA 4.642 4.642 4.788 -0.146 RESID 111 (H): CA 55.391 55.391 55.748 -0.357 RESID 111 (H): CB 29.501 29.501 31.693 -2.192 RESID 111 (H): H 8.406 8.406 8.645 -0.239 RESID 112 (M): N 122.529 122.529 122.854 -0.325 RESID 112 (M): HA 4.464 4.464 4.641 -0.177 RESID 112 (M): CA 55.125 55.125 55.151 -0.026 RESID 112 (M): CB 32.930 32.930 35.520 -2.590 RESID 112 (M): H 8.326 8.326 8.618 -0.292 RESID 113 (A): N 125.642 125.642 122.687 2.955 RESID 113 (A): HA 4.315 4.315 4.712 -0.397 RESID 113 (A): CA 52.521 52.521 52.634 -0.113 RESID 113 (A): CB 19.181 19.181 20.586 -1.405 RESID 113 (A): H 8.370 8.370 8.588 -0.218 RESID 114 (G): N 108.473 108.473 107.958 0.515 RESID 114 (G): CA 45.175 45.175 45.976 -0.801 RESID 114 (G): H 8.373 8.373 8.568 -0.195 RESID 115 (A): N 123.872 123.872 121.400 2.472 RESID 115 (A): HA 4.316 4.316 4.520 -0.204 RESID 115 (A): CA 52.496 52.496 52.589 -0.093 RESID 115 (A): CB 19.181 19.181 19.385 -0.204 RESID 115 (A): H 8.134 8.134 8.029 0.105 RESID 116 (A): N 123.172 123.172 123.535 -0.363 RESID 116 (A): HA 4.287 4.287 4.491 -0.204 RESID 116 (A): CA 52.464 52.464 52.115 0.349 RESID 116 (A): CB 19.180 19.180 20.252 -1.072 RESID 116 (A): H 8.268 8.268 8.212 0.056 RESID 117 (A): N 123.253 123.253 123.063 0.190 RESID 117 (A): HA 4.277 4.277 4.618 -0.341 RESID 117 (A): CA 52.383 52.383 52.280 0.103 RESID 117 (A): CB 19.156 19.156 20.444 -1.288 RESID 117 (A): H 8.169 8.169 8.308 -0.139 RESID 118 (A): N 123.225 123.225 123.773 -0.548 RESID 118 (A): HA 4.282 4.282 4.556 -0.274 RESID 118 (A): CA 52.469 52.469 51.889 0.580 RESID 118 (A): CB 19.129 19.129 20.465 -1.336 RESID 118 (A): H 8.204 8.204 8.301 -0.097 RESID 119 (G): N 107.906 107.906 112.883 -4.977 RESID 119 (G): CA 45.089 45.089 45.754 -0.665 RESID 119 (G): H 8.271 8.271 8.948 -0.677 RESID 120 (A): N 123.540 123.540 124.452 -0.912 RESID 120 (A): HA 4.339 4.339 4.586 -0.247 RESID 120 (A): CA 52.282 52.282 51.937 0.345 RESID 120 (A): CB 19.432 19.432 19.505 -0.073 RESID 120 (A): H 8.039 8.039 7.793 0.246 RESID 121 (V): N 119.579 119.579 112.562 7.017 RESID 121 (V): HA 4.117 4.117 3.804 0.313 RESID 121 (V): CA 62.142 62.142 63.356 -1.214 RESID 121 (V): CB 32.673 32.673 29.920 2.753 RESID 121 (V): H 8.109 8.109 8.643 -0.534 RESID 122 (V): N 124.655 124.655 122.081 2.574 RESID 122 (V): HA 4.081 4.081 3.834 0.247 RESID 122 (V): CA 62.430 62.430 65.138 -2.708 RESID 122 (V): CB 32.675 32.675 30.556 2.119 RESID 122 (V): H 8.262 8.262 7.387 0.875 RESID 123 (G): N 113.165 113.165 117.994 -4.829 RESID 123 (G): CA 45.264 45.264 46.239 -0.974 RESID 123 (G): H 8.528 8.528 8.888 -0.360 RESID 124 (G): N 108.440 108.440 109.954 -1.514 RESID 124 (G): CA 45.264 45.264 45.425 -0.161 RESID 124 (G): H 8.245 8.245 8.169 0.076 RESID 125 (L): N 121.679 121.679 119.517 2.162 RESID 125 (L): HA 4.340 4.340 4.747 -0.407 RESID 125 (L): CA 54.808 54.808 55.077 -0.269 RESID 125 (L): CB 42.417 42.417 43.615 -1.198 RESID 125 (L): H 8.233 8.233 7.462 0.771 RESID 126 (G): N 109.818 109.818 106.705 3.113 RESID 126 (G): CA 46.266 46.266 45.538 0.728 RESID 126 (G): H 8.511 8.511 8.663 -0.152 RESID 127 (G): N 109.485 109.485 109.399 0.086 RESID 127 (G): CA 45.029 45.029 45.113 -0.084 RESID 127 (G): H 8.374 8.374 7.684 0.690 RESID 128 (Y): N 117.683 117.683 123.416 -5.733 RESID 128 (Y): HA 4.501 4.501 5.018 -0.517 RESID 128 (Y): CA 58.050 58.050 56.865 1.185 RESID 128 (Y): CB 40.362 40.362 41.926 -1.564 RESID 128 (Y): H 7.746 7.746 8.227 -0.481 RESID 129 (M): N 120.902 120.902 116.889 4.013 RESID 129 (M): HA 4.534 4.534 4.792 -0.258 RESID 129 (M): CA 53.516 53.516 53.614 -0.098 RESID 129 (M): CB 34.851 34.851 37.500 -2.649 RESID 129 (M): H 9.005 9.005 8.766 0.239 RESID 130 (L): N 121.514 121.514 116.303 5.211 RESID 130 (L): HA 4.464 4.464 5.142 -0.678 RESID 130 (L): CA 53.359 53.359 52.675 0.684 RESID 130 (L): CB 43.482 43.482 45.974 -2.492 RESID 130 (L): H 8.034 8.034 8.138 -0.104 RESID 131 (G): N 114.895 114.895 108.078 6.817 RESID 131 (G): CA 44.698 44.698 44.851 -0.153 RESID 131 (G): H 9.375 9.375 8.831 0.544 RESID 132 (S): N 113.692 113.692 117.550 -3.858 RESID 132 (S): HA 4.429 4.429 4.410 0.019 RESID 132 (S): CA 58.191 58.191 58.578 -0.387 RESID 132 (S): CB 63.938 63.938 63.252 0.686 RESID 132 (S): H 8.345 8.345 8.347 -0.002 RESID 133 (A): N 125.505 125.505 122.878 2.627 RESID 133 (A): HA 4.437 4.437 4.601 -0.164 RESID 133 (A): CA 52.936 52.936 51.798 1.137 RESID 133 (A): CB 18.412 18.412 21.373 -2.961 RESID 133 (A): H 8.735 8.735 8.063 0.672 RESID 134 (M): N 120.707 120.707 119.981 0.726 RESID 134 (M): HA 4.756 4.756 4.911 -0.155 RESID 134 (M): CA 54.242 54.242 54.784 -0.542 RESID 134 (M): CB 36.727 36.727 35.147 1.580 RESID 134 (M): H 8.686 8.686 8.292 0.394 RESID 135 (S): N 116.235 116.235 116.238 -0.003 RESID 135 (S): HA 4.375 4.375 4.455 -0.080 RESID 135 (S): CA 58.410 58.410 58.432 -0.022 RESID 135 (S): CB 63.016 63.016 63.720 -0.704 RESID 135 (S): H 8.397 8.397 8.347 0.050 RESID 136 (R): N 126.632 126.632 123.796 2.836 RESID 136 (R): HA 4.406 4.406 4.689 -0.283 RESID 136 (R): CA 54.783 54.783 54.411 0.372 RESID 136 (R): CB 29.040 29.040 29.917 -0.877 RESID 136 (R): H 8.668 8.668 8.611 0.057 RESID 137 (P): HA 4.422 4.422 4.620 -0.198 RESID 137 (P): CA 62.327 62.327 62.601 -0.274 RESID 137 (P): CB 32.269 32.269 32.725 -0.456 RESID 138 (I): N 122.521 122.521 119.936 2.585 RESID 138 (I): HA 4.148 4.148 4.148 0.000 RESID 138 (I): CA 60.916 60.916 60.560 0.356 RESID 138 (I): CB 36.234 36.234 39.211 -2.977 RESID 138 (I): H 8.603 8.603 8.100 0.503 RESID 139 (I): N 126.683 126.683 125.775 0.908 RESID 139 (I): HA 3.927 3.927 3.787 0.140 RESID 139 (I): CA 58.700 58.700 58.663 0.036 RESID 139 (I): CB 39.345 39.345 40.905 -1.560 RESID 139 (I): H 6.514 6.514 8.019 -1.505 RESID 140 (H): N 121.997 121.997 122.064 -0.067 RESID 140 (H): HA 4.918 4.918 4.469 0.449 RESID 140 (H): CA 54.065 54.065 55.178 -1.113 RESID 140 (H): CB 29.466 29.466 28.120 1.346 RESID 140 (H): H 8.203 8.203 7.473 0.730 RESID 141 (F): N 124.334 124.334 124.422 -0.088 RESID 141 (F): HA 4.348 4.348 4.468 -0.120 RESID 141 (F): CA 59.251 59.251 59.386 -0.135 RESID 141 (F): CB 41.448 41.448 39.789 1.659 RESID 141 (F): H 10.160 10.160 7.857 2.303 RESID 142 (G): N 108.368 108.368 104.704 3.664 RESID 142 (G): CA 45.516 45.516 45.149 0.367 RESID 142 (G): H 8.984 8.984 8.090 0.894 RESID 143 (S): N 111.819 111.819 114.370 -2.551 RESID 143 (S): HA 4.810 4.810 4.612 0.198 RESID 143 (S): CA 56.498 56.498 57.176 -0.678 RESID 143 (S): CB 65.964 65.964 64.594 1.370 RESID 143 (S): H 7.334 7.334 7.675 -0.341 RESID 144 (D): N 124.249 124.249 122.558 1.691 RESID 144 (D): HA 4.500 4.500 4.566 -0.066 RESID 144 (D): CA 57.493 57.493 57.031 0.462 RESID 144 (D): CB 40.664 40.664 40.725 -0.061 RESID 144 (D): H 9.014 9.014 8.691 0.323 RESID 145 (Y): N 118.991 118.991 115.748 3.243 RESID 145 (Y): HA 4.196 4.196 4.404 -0.208 RESID 145 (Y): CA 61.351 61.351 59.447 1.904 RESID 145 (Y): CB 38.075 38.075 36.952 1.123 RESID 145 (Y): H 8.551 8.551 7.692 0.859 RESID 146 (E): N 119.217 119.217 120.450 -1.233 RESID 146 (E): HA 3.563 3.563 4.397 -0.834 RESID 146 (E): CA 59.921 59.921 59.234 0.687 RESID 146 (E): CB 30.297 30.297 29.676 0.621 RESID 146 (E): H 7.741 7.741 7.486 0.255 RESID 147 (D): N 119.565 119.565 120.231 -0.666 RESID 147 (D): HA 4.498 4.498 4.621 -0.123 RESID 147 (D): CA 58.185 58.185 57.434 0.751 RESID 147 (D): CB 40.598 40.598 41.111 -0.513 RESID 147 (D): H 8.139 8.139 8.360 -0.221 RESID 148 (R): N 120.296 120.296 118.317 1.979 RESID 148 (R): HA 4.004 4.004 4.137 -0.133 RESID 148 (R): CA 59.393 59.393 58.635 0.758 RESID 148 (R): CB 29.910 29.910 29.878 0.032 RESID 148 (R): H 8.181 8.181 7.768 0.413 RESID 149 (Y): N 121.152 121.152 122.292 -1.140 RESID 149 (Y): HA 3.819 3.819 4.441 -0.623 RESID 149 (Y): CA 62.195 62.195 59.329 2.866 RESID 149 (Y): CB 37.808 37.808 38.248 -0.440 RESID 149 (Y): H 8.333 8.333 7.636 0.697 RESID 150 (Y): N 120.365 120.365 120.921 -0.556 RESID 150 (Y): HA 4.122 4.122 3.440 0.682 RESID 150 (Y): CA 62.969 62.969 60.795 2.174 RESID 150 (Y): CB 38.207 38.207 37.975 0.232 RESID 150 (Y): H 8.942 8.942 8.100 0.842 RESID 151 (R): N 117.982 117.982 116.319 1.663 RESID 151 (R): HA 3.938 3.938 3.494 0.444 RESID 151 (R): CA 59.940 59.940 58.441 1.498 RESID 151 (R): CB 29.731 29.731 29.629 0.102 RESID 151 (R): H 7.938 7.938 7.475 0.463 RESID 152 (E): N 116.389 116.389 118.386 -1.997 RESID 152 (E): HA 4.059 4.059 3.965 0.094 RESID 152 (E): CA 57.990 57.990 59.037 -1.047 RESID 152 (E): CB 29.915 29.915 29.273 0.642 RESID 152 (E): H 8.068 8.068 7.654 0.414 RESID 153 (N): N 114.690 114.690 116.417 -1.727 RESID 153 (N): HA 4.406 4.406 4.339 0.067 RESID 153 (N): CA 54.814 54.814 53.736 1.078 RESID 153 (N): CB 41.178 41.178 37.450 3.728 RESID 153 (N): H 7.525 7.525 8.068 -0.543 RESID 154 (M): N 119.058 119.058 121.010 -1.952 RESID 154 (M): HA 3.417 3.417 3.481 -0.064 RESID 154 (M): CA 59.193 59.193 58.438 0.756 RESID 154 (M): CB 30.258 30.258 31.726 -1.468 RESID 154 (M): H 7.993 7.993 7.271 0.722 RESID 155 (H): N 116.083 116.083 118.420 -2.337 RESID 155 (H): HA 4.208 4.208 4.236 -0.028 RESID 155 (H): CA 57.382 57.382 59.663 -2.281 RESID 155 (H): CB 28.955 28.955 29.905 -0.950 RESID 155 (H): H 7.988 7.988 7.569 0.419 RESID 156 (R): N 118.993 118.993 117.076 1.917 RESID 156 (R): HA 4.133 4.133 4.333 -0.200 RESID 156 (R): CA 56.135 56.135 56.925 -0.790 RESID 156 (R): CB 30.521 30.521 30.346 0.175 RESID 156 (R): H 7.488 7.488 7.476 0.012 RESID 157 (Y): N 121.321 121.321 119.535 1.786 RESID 157 (Y): HA 4.991 4.991 4.820 0.171 RESID 157 (Y): CA 52.644 52.644 53.995 -1.351 RESID 157 (Y): CB 34.873 34.873 37.594 -2.721 RESID 157 (Y): H 7.433 7.433 7.433 0.000 RESID 158 (P): HA 4.338 4.338 4.432 -0.094 RESID 158 (P): CA 63.651 63.651 62.805 0.846 RESID 158 (P): CB 32.005 32.005 33.101 -1.096 RESID 159 (N): N 116.696 116.696 116.565 0.131 RESID 159 (N): HA 4.690 4.690 4.698 -0.008 RESID 159 (N): CA 51.997 51.997 52.868 -0.871 RESID 159 (N): CB 38.375 38.375 39.271 -0.896 RESID 159 (N): H 8.673 8.673 8.630 0.043 RESID 160 (Q): N 114.313 114.313 117.507 -3.194 RESID 160 (Q): HA 4.523 4.523 4.649 -0.126 RESID 160 (Q): CA 54.286 54.286 54.656 -0.369 RESID 160 (Q): CB 32.975 32.975 32.508 0.467 RESID 160 (Q): H 7.319 7.319 7.662 -0.343 RESID 161 (V): N 112.569 112.569 114.408 -1.839 RESID 161 (V): HA 4.927 4.927 4.502 0.425 RESID 161 (V): CA 58.651 58.651 60.201 -1.550 RESID 161 (V): CB 33.812 33.812 34.673 -0.861 RESID 161 (V): H 8.477 8.477 8.077 0.400 RESID 162 (Y): N 121.525 121.525 123.766 -2.241 RESID 162 (Y): HA 5.507 5.507 5.312 0.195 RESID 162 (Y): CA 57.133 57.133 55.861 1.272 RESID 162 (Y): CB 41.970 41.970 41.521 0.449 RESID 162 (Y): H 8.490 8.490 8.687 -0.197 RESID 163 (Y): N 111.081 111.081 120.238 -9.157 RESID 163 (Y): HA 4.758 4.758 5.177 -0.419 RESID 163 (Y): CA 55.367 55.367 56.446 -1.079 RESID 163 (Y): CB 40.401 40.401 40.472 -0.071 RESID 163 (Y): H 8.593 8.593 8.532 0.061 RESID 165 (P): HA 4.490 4.490 4.411 0.079 RESID 165 (P): CA 62.967 62.967 63.572 -0.605 RESID 165 (P): CB 32.372 32.372 32.127 0.245 RESID 166 (M): N 121.408 121.408 112.610 8.798 RESID 166 (M): HA 4.438 4.438 3.942 0.496 RESID 166 (M): CA 57.081 57.081 55.550 1.531 RESID 166 (M): CB 32.165 32.165 31.669 0.496 RESID 166 (M): H 9.013 9.013 8.439 0.574 RESID 167 (D): N 119.933 119.933 121.201 -1.268 RESID 167 (D): HA 4.754 4.754 4.566 0.188 RESID 167 (D): CA 52.485 52.485 54.330 -1.845 RESID 167 (D): CB 38.802 38.802 40.296 -1.494 RESID 167 (D): H 8.176 8.176 8.167 0.009 RESID 168 (E): N 116.934 116.934 122.096 -5.162 RESID 168 (E): HA 4.308 4.308 3.821 0.487 RESID 168 (E): CA 58.638 58.638 57.748 0.890 RESID 168 (E): CB 29.185 29.185 29.363 -0.178 RESID 168 (E): H 8.332 8.332 8.106 0.226 RESID 170 (S): N 116.603 116.603 113.400 3.203 RESID 170 (S): HA 4.374 4.374 4.079 0.295 RESID 170 (S): CA 58.475 58.475 59.436 -0.961 RESID 170 (S): CB 63.677 63.677 63.637 0.040 RESID 170 (S): H 8.560 8.560 7.049 1.511 RESID 172 (Q): N 120.404 120.404 116.686 3.718 RESID 172 (Q): HA 4.750 4.750 4.574 0.176 RESID 172 (Q): CA 59.899 59.899 55.140 4.759 RESID 172 (Q): CB 29.023 29.023 30.191 -1.168 RESID 172 (Q): H 8.635 8.635 7.847 0.788 RESID 173 (N): N 116.470 116.470 120.800 -4.330 RESID 173 (N): HA 4.237 4.237 4.336 -0.099 RESID 173 (N): CA 56.470 56.470 55.643 0.827 RESID 173 (N): CB 37.812 37.812 38.460 -0.648 RESID 173 (N): H 8.352 8.352 8.893 -0.541 RESID 174 (N): N 118.500 118.500 118.562 -0.062 RESID 174 (N): HA 4.534 4.534 4.646 -0.112 RESID 174 (N): CA 55.905 55.905 55.314 0.591 RESID 174 (N): CB 37.760 37.760 38.126 -0.366 RESID 174 (N): H 8.602 8.602 8.465 0.137 RESID 175 (F): CB 39.641 39.641 38.103 1.538 RESID 176 (V): N 120.134 120.134 121.179 -1.045 RESID 176 (V): HA 3.564 3.564 2.629 0.935 RESID 176 (V): CA 67.737 67.737 65.766 1.971 RESID 176 (V): CB 31.951 31.951 30.890 1.061 RESID 176 (V): H 9.002 9.002 7.545 1.457 RESID 177 (H): N 117.217 117.217 117.776 -0.559 RESID 177 (H): HA 4.304 4.304 4.209 0.095 RESID 177 (H): CA 59.781 59.781 60.219 -0.438 RESID 177 (H): CB 28.264 28.264 29.745 -1.481 RESID 177 (H): H 8.330 8.330 7.993 0.337 RESID 178 (D): N 118.497 118.497 118.346 0.151 RESID 178 (D): HA 4.500 4.500 4.537 -0.037 RESID 178 (D): CA 57.423 57.423 56.438 0.985 RESID 178 (D): CB 41.792 41.792 40.721 1.071 RESID 178 (D): H 7.696 7.696 7.811 -0.115 RESID 179 (C): N 119.012 119.012 120.657 -1.645 RESID 179 (C): HA 4.753 4.753 4.334 0.419 RESID 179 (C): CA 58.466 58.466 62.107 -3.641 RESID 179 (C): CB 40.758 40.758 25.825 14.933 RESID 179 (C): H 8.037 8.037 7.871 0.166 RESID 180 (V): N 125.063 125.063 120.886 4.177 RESID 180 (V): HA 3.667 3.667 3.529 0.138 RESID 180 (V): CA 66.293 66.293 66.489 -0.196 RESID 180 (V): CB 32.028 32.028 31.699 0.329 RESID 180 (V): H 9.212 9.212 8.482 0.730 RESID 181 (N): N 116.153 116.153 118.854 -2.701 RESID 181 (N): HA 4.311 4.311 4.430 -0.119 RESID 181 (N): CA 56.622 56.622 56.316 0.306 RESID 181 (N): CB 38.749 38.749 38.203 0.546 RESID 181 (N): H 7.626 7.626 7.557 0.069 RESID 182 (I): N 118.637 118.637 119.993 -1.356 RESID 182 (I): HA 3.787 3.787 3.738 0.049 RESID 182 (I): CA 62.078 62.078 64.076 -1.998 RESID 182 (I): CB 36.535 36.535 36.497 0.038 RESID 182 (I): H 8.610 8.610 8.564 0.046 RESID 183 (T): N 118.229 118.229 117.938 0.291 RESID 183 (T): HA 4.097 4.097 4.031 0.066 RESID 183 (T): CA 68.834 68.834 67.537 1.297 RESID 183 (T): CB 68.258 68.258 68.550 -0.292 RESID 183 (T): H 8.140 8.140 8.355 -0.215 RESID 184 (I): N 120.906 120.906 121.501 -0.595 RESID 184 (I): HA 3.666 3.666 3.906 -0.240 RESID 184 (I): CA 66.259 66.259 63.066 3.193 RESID 184 (I): CB 36.824 36.824 37.825 -1.002 RESID 184 (I): H 8.450 8.450 7.873 0.577 RESID 185 (K): N 123.208 123.208 121.405 1.803 RESID 185 (K): HA 4.067 4.067 3.865 0.202 RESID 185 (K): CA 59.987 59.987 60.172 -0.185 RESID 185 (K): CB 32.119 32.119 32.144 -0.025 RESID 185 (K): H 8.067 8.067 8.262 -0.195 RESID 186 (Q): N 116.879 116.879 118.379 -1.500 RESID 186 (Q): HA 4.059 4.059 3.983 0.076 RESID 186 (Q): CA 58.010 58.010 58.855 -0.845 RESID 186 (Q): CB 27.982 27.982 28.259 -0.277 RESID 186 (Q): H 8.493 8.493 8.290 0.203 RESID 187 (H): N 119.676 119.676 120.800 -1.124 RESID 187 (H): HA 4.579 4.579 4.392 0.187 RESID 187 (H): CA 59.465 59.465 59.437 0.028 RESID 187 (H): CB 31.628 31.628 29.746 1.882 RESID 187 (H): H 8.435 8.435 7.770 0.665 RESID 188 (T): N 114.500 114.500 115.928 -1.428 RESID 188 (T): HA 4.090 4.090 3.829 0.261 RESID 188 (T): CA 66.210 66.210 65.314 0.896 RESID 188 (T): CB 68.800 68.800 68.444 0.356 RESID 188 (T): H 8.440 8.440 8.418 0.022 RESID 189 (V): N 122.934 122.934 120.815 2.119 RESID 189 (V): HA 3.838 3.838 3.826 0.012 RESID 189 (V): CA 65.832 65.832 65.392 0.440 RESID 189 (V): CB 31.897 31.897 31.483 0.414 RESID 189 (V): H 8.057 8.057 7.906 0.151 RESID 190 (T): N 115.101 115.101 112.982 2.119 RESID 190 (T): HA 4.140 4.140 4.094 0.046 RESID 190 (T): CA 64.907 64.907 65.995 -1.088 RESID 190 (T): CB 69.041 69.041 68.156 0.885 RESID 190 (T): H 8.131 8.131 7.709 0.422 RESID 191 (T): N 114.546 114.546 119.547 -5.001 RESID 191 (T): HA 4.092 4.092 3.776 0.316 RESID 191 (T): CA 64.801 64.801 66.994 -2.193 RESID 191 (T): CB 69.145 69.145 68.364 0.781 RESID 191 (T): H 8.011 8.011 7.574 0.437 RESID 192 (T): N 117.876 117.876 113.737 4.139 RESID 192 (T): HA 4.373 4.373 4.657 -0.284 RESID 192 (T): CA 64.935 64.935 64.935 0.000 RESID 192 (T): CB 69.043 69.043 68.560 0.483 RESID 192 (T): H 8.224 8.224 7.621 0.603 RESID 193 (T): N 116.232 116.232 118.430 -2.198 RESID 193 (T): HA 4.204 4.204 4.109 0.095 RESID 193 (T): CA 64.311 64.311 65.918 -1.607 RESID 193 (T): CB 68.981 68.981 68.636 0.345 RESID 193 (T): H 7.805 7.805 7.602 0.203 RESID 194 (K): N 119.843 119.843 118.834 1.009 RESID 194 (K): HA 4.384 4.384 4.426 -0.042 RESID 194 (K): CA 56.220 56.220 55.222 0.998 RESID 194 (K): CB 32.527 32.527 32.448 0.079 RESID 194 (K): H 7.504 7.504 7.566 -0.062 RESID 195 (G): N 107.946 107.946 107.812 0.134 RESID 195 (G): CA 45.431 45.431 45.322 0.109 RESID 195 (G): H 7.924 7.924 7.715 0.209 RESID 196 (E): N 120.063 120.063 120.065 -0.002 RESID 196 (E): HA 4.255 4.255 4.619 -0.364 RESID 196 (E): CA 55.597 55.597 54.995 0.602 RESID 196 (E): CB 31.073 31.073 32.442 -1.369 RESID 196 (E): H 7.465 7.465 8.124 -0.659 RESID 197 (N): N 119.350 119.350 119.432 -0.082 RESID 197 (N): HA 4.657 4.657 5.040 -0.383 RESID 197 (N): CA 52.673 52.673 53.089 -0.416 RESID 197 (N): CB 40.827 40.827 39.896 0.931 RESID 197 (N): H 8.458 8.458 8.667 -0.209 RESID 198 (F): N 121.688 121.688 121.961 -0.273 RESID 198 (F): HA 5.317 5.317 4.776 0.541 RESID 198 (F): CA 56.571 56.571 56.456 0.115 RESID 198 (F): CB 40.093 40.093 42.537 -2.444 RESID 198 (F): H 8.709 8.709 8.732 -0.023 RESID 199 (T): N 115.904 115.904 115.319 0.585 RESID 199 (T): HA 4.624 4.624 4.656 -0.032 RESID 199 (T): CA 60.343 60.343 61.312 -0.969 RESID 199 (T): CB 72.033 72.033 70.598 1.435 RESID 199 (T): H 9.547 9.547 8.995 0.552 RESID 200 (E): N 119.988 119.988 120.615 -0.627 RESID 200 (E): HA 4.067 4.067 4.060 0.007 RESID 200 (E): CA 60.027 60.027 59.698 0.329 RESID 200 (E): CB 28.976 28.976 28.658 0.318 RESID 200 (E): H 9.132 9.132 9.034 0.098 RESID 201 (T): N 116.221 116.221 116.478 -0.257 RESID 201 (T): HA 3.796 3.796 4.091 -0.295 RESID 201 (T): CA 66.781 66.781 67.072 -0.291 RESID 201 (T): CB 68.581 68.581 68.252 0.329 RESID 201 (T): H 7.934 7.934 8.184 -0.250 RESID 202 (D): N 120.001 120.001 122.774 -2.773 RESID 202 (D): HA 4.598 4.598 4.578 0.020 RESID 202 (D): CA 57.984 57.984 58.096 -0.112 RESID 202 (D): CB 41.756 41.756 41.035 0.721 RESID 202 (D): H 7.503 7.503 8.107 -0.604 RESID 203 (V): N 119.529 119.529 119.846 -0.317 RESID 203 (V): HA 3.279 3.279 3.633 -0.354 RESID 203 (V): CA 67.817 67.817 66.588 1.229 RESID 203 (V): CB 31.528 31.528 31.646 -0.118 RESID 203 (V): H 8.209 8.209 7.743 0.466 RESID 204 (K): N 119.051 119.051 120.644 -1.593 RESID 204 (K): HA 4.082 4.082 4.324 -0.242 RESID 204 (K): CA 59.268 59.268 59.296 -0.028 RESID 204 (K): CB 31.979 31.979 32.610 -0.631 RESID 204 (K): H 7.714 7.714 8.277 -0.563 RESID 205 (M): N 118.581 118.581 117.752 0.829 RESID 205 (M): HA 4.167 4.167 4.564 -0.397 RESID 205 (M): CA 59.984 59.984 58.927 1.057 RESID 205 (M): CB 32.933 32.933 33.002 -0.069 RESID 205 (M): H 8.182 8.182 8.396 -0.214 RESID 206 (M): N 118.259 118.259 118.567 -0.308 RESID 206 (M): HA 3.561 3.561 4.098 -0.537 RESID 206 (M): CA 59.967 59.967 58.452 1.515 RESID 206 (M): CB 33.824 33.824 31.680 2.144 RESID 206 (M): H 8.691 8.691 8.082 0.609 RESID 207 (E): N 118.878 118.878 120.181 -1.303 RESID 207 (E): HA 3.658 3.658 3.900 -0.242 RESID 207 (E): CA 60.702 60.702 59.483 1.219 RESID 207 (E): CB 29.000 29.000 29.310 -0.310 RESID 207 (E): H 8.544 8.544 8.087 0.457 RESID 208 (R): N 116.694 116.694 117.623 -0.929 RESID 208 (R): HA 4.228 4.228 4.052 0.176 RESID 208 (R): CA 58.554 58.554 59.013 -0.459 RESID 208 (R): CB 30.136 30.136 29.928 0.208 RESID 208 (R): H 7.289 7.289 7.731 -0.442 RESID 209 (V): N 119.035 119.035 116.398 2.637 RESID 209 (V): HA 3.837 3.837 4.096 -0.259 RESID 209 (V): CA 65.766 65.766 65.367 0.399 RESID 209 (V): CB 32.213 32.213 31.676 0.537 RESID 209 (V): H 8.279 8.279 7.459 0.820 RESID 210 (V): N 121.668 121.668 116.620 5.048 RESID 210 (V): HA 3.597 3.597 3.818 -0.221 RESID 210 (V): CA 66.639 66.639 65.517 1.122 RESID 210 (V): CB 31.097 31.097 30.395 0.702 RESID 210 (V): H 9.183 9.183 7.632 1.551 RESID 211 (E): N 120.770 120.770 120.741 0.029 RESID 211 (E): HA 3.603 3.603 3.860 -0.257 RESID 211 (E): CA 61.132 61.132 60.066 1.066 RESID 211 (E): CB 29.153 29.153 29.029 0.124 RESID 211 (E): H 8.041 8.041 7.612 0.429 RESID 212 (Q): N 114.580 114.580 117.356 -2.776 RESID 212 (Q): HA 3.662 3.662 4.108 -0.446 RESID 212 (Q): CA 58.509 58.509 57.672 0.837 RESID 212 (Q): CB 27.824 27.824 28.238 -0.414 RESID 212 (Q): H 7.096 7.096 7.729 -0.633 RESID 213 (M): N 119.748 119.748 121.048 -1.300 RESID 213 (M): HA 4.167 4.167 4.237 -0.070 RESID 213 (M): CA 59.928 59.928 59.087 0.841 RESID 213 (M): CB 34.529 34.529 32.628 1.901 RESID 213 (M): H 8.145 8.145 7.711 0.434 RESID 214 (C): N 119.538 119.538 119.290 0.248 RESID 214 (C): HA 4.427 4.427 4.235 0.192 RESID 214 (C): CA 59.838 59.838 62.425 -2.587 RESID 214 (C): CB 41.798 41.798 25.627 16.171 RESID 214 (C): H 9.275 9.275 8.092 1.183 RESID 215 (I): N 123.982 123.982 120.905 3.077 RESID 215 (I): HA 3.579 3.579 3.833 -0.254 RESID 215 (I): CA 66.649 66.649 65.539 1.110 RESID 215 (I): CB 38.152 38.152 37.871 0.281 RESID 215 (I): H 8.434 8.434 7.789 0.645 RESID 216 (T): N 118.728 118.728 116.352 2.376 RESID 216 (T): HA 3.835 3.835 3.950 -0.115 RESID 216 (T): CA 67.425 67.425 67.035 0.390 RESID 216 (T): CB 68.035 68.035 68.231 -0.196 RESID 216 (T): H 8.097 8.097 8.112 -0.015 RESID 217 (Q): N 122.368 122.368 120.734 1.634 RESID 217 (Q): HA 3.662 3.662 4.194 -0.532 RESID 217 (Q): CA 58.462 58.462 58.471 -0.009 RESID 217 (Q): CB 28.075 28.075 28.370 -0.295 RESID 217 (Q): H 8.637 8.637 7.785 0.852 RESID 218 (Y): N 121.512 121.512 122.860 -1.348 RESID 218 (Y): HA 2.929 2.929 4.091 -1.162 RESID 218 (Y): CA 61.904 61.904 60.608 1.296 RESID 218 (Y): CB 37.075 37.075 38.382 -1.307 RESID 218 (Y): H 8.705 8.705 8.873 -0.168 RESID 219 (K): N 120.801 120.801 117.143 3.658 RESID 219 (K): HA 3.667 3.667 3.699 -0.032 RESID 219 (K): CA 60.001 60.001 57.759 2.242 RESID 219 (K): CB 31.732 31.732 31.616 0.117 RESID 219 (K): H 8.232 8.232 8.353 -0.121 RESID 220 (R): HA 3.978 3.978 3.981 -0.003 RESID 220 (R): CA 59.013 59.013 58.814 0.199 RESID 220 (R): CB 30.028 30.028 29.962 0.066 RESID 221 (E): N 119.690 119.690 117.693 1.997 RESID 221 (E): HA 4.035 4.035 4.177 -0.142 RESID 221 (E): CA 58.006 58.006 57.840 0.166 RESID 221 (E): CB 29.270 29.270 28.886 0.384 RESID 221 (E): H 8.521 8.521 8.237 0.284 RESID 222 (S): N 115.963 115.963 116.405 -0.442 RESID 222 (S): HA 3.884 3.884 3.982 -0.098 RESID 222 (S): CA 61.500 61.500 61.288 0.212 RESID 222 (S): CB 62.207 62.207 62.273 -0.065 RESID 222 (S): H 8.543 8.543 8.093 0.450 RESID 223 (Q): N 120.695 120.695 120.543 0.152 RESID 223 (Q): HA 4.152 4.152 3.742 0.410 RESID 223 (Q): CA 58.646 58.646 58.371 0.275 RESID 223 (Q): CB 28.299 28.299 28.386 -0.087 RESID 223 (Q): H 7.486 7.486 7.358 0.128 RESID 224 (A): N 120.905 120.905 121.011 -0.106 RESID 224 (A): HA 4.169 4.169 4.096 0.073 RESID 224 (A): CA 54.404 54.404 54.444 -0.040 RESID 224 (A): CB 18.233 18.233 18.183 0.050 RESID 224 (A): H 7.497 7.497 7.321 0.176 RESID 225 (Y): N 119.969 119.969 120.952 -0.983 RESID 225 (Y): HA 4.080 4.080 4.108 -0.028 RESID 225 (Y): CA 61.060 61.060 60.590 0.470 RESID 225 (Y): CB 39.008 39.008 38.556 0.452 RESID 225 (Y): H 8.215 8.215 7.469 0.746 RESID 226 (Y): N 117.988 117.988 117.133 0.855 RESID 226 (Y): HA 4.319 4.319 4.003 0.316 RESID 226 (Y): CA 59.543 59.543 58.680 0.863 RESID 226 (Y): CB 37.769 37.769 36.669 1.100 RESID 226 (Y): H 8.022 8.022 8.603 -0.581 RESID 227 (Q): N 118.911 118.911 118.728 0.183 RESID 227 (Q): HA 4.189 4.189 4.050 0.139 RESID 227 (Q): CA 57.002 57.002 58.135 -1.133 RESID 227 (Q): CB 28.740 28.740 27.742 0.998 RESID 227 (Q): H 7.838 7.838 7.632 0.206 RESID 228 (R): N 119.910 119.910 119.040 0.870 RESID 228 (R): HA 4.207 4.207 4.143 0.064 RESID 228 (R): CA 57.338 57.338 57.227 0.111 RESID 228 (R): CB 30.390 30.390 29.852 0.538 RESID 228 (R): H 7.862 7.862 7.823 0.039 RESID 229 (G): N 108.627 108.627 104.935 3.692 RESID 229 (G): CA 45.477 45.477 45.020 0.457 RESID 229 (G): H 8.092 8.092 7.497 0.595 RESID 230 (S): N 115.141 115.141 114.995 0.146 RESID 230 (S): HA 4.330 4.330 4.681 -0.351 RESID 230 (S): CA 58.650 58.650 57.973 0.677 RESID 230 (S): CB 63.641 63.641 63.385 0.256 RESID 230 (S): H 8.050 8.050 7.493 0.557 N HA C CA CB H RESID 92 (G): 3.388 ----- ----- 0.449 ----- 0.702 RESID 93 (G): 2.498 ----- ----- 0.082 ----- 0.112 RESID 94 (G): 1.349 ----- ----- -0.082 ----- -0.762 RESID 95 (T): 0.667 -0.627 ----- 0.564 -0.370 -0.530 RESID 96 (H): 0.452 -0.153 ----- -0.196 -0.074 0.377 RESID 97 (S): -0.210 0.032 ----- -0.304 -0.011 0.253 RESID 98 (Q): -2.381 -0.354 ----- 0.353 -1.372 0.003 RESID 99 (W): -5.857 -0.135 ----- -0.116 -1.611 -0.372 RESID 100 (N): -0.362 0.465 ----- 1.380 -1.850 0.519 RESID 101 (K): 2.170 0.382 ----- -0.125 0.189 0.023 RESID 102 (P): ----- 0.126 ----- -0.247 -0.231 ----- RESID 103 (S): 2.647 0.230 ----- -0.285 1.101 0.309 RESID 104 (K): 3.747 0.208 ----- -1.035 0.058 0.606 RESID 105 (P): ----- -0.078 ----- 0.213 -0.530 ----- RESID 106 (K): 1.866 -0.272 ----- 0.432 -1.199 0.195 RESID 107 (T): -0.913 -0.327 ----- -0.350 0.077 -0.432 RESID 108 (N): -1.055 -0.092 ----- 0.043 0.538 -0.321 RESID 109 (M): 3.075 -0.073 ----- -0.103 1.997 0.158 RESID 110 (K): 0.238 -0.161 ----- -0.157 -0.052 0.303 RESID 111 (H): -3.472 -0.146 ----- -0.357 -2.192 -0.239 RESID 112 (M): -0.325 -0.177 ----- -0.026 -2.590 -0.292 RESID 113 (A): 2.955 -0.397 ----- -0.113 -1.405 -0.218 RESID 114 (G): 0.515 ----- ----- -0.801 ----- -0.195 RESID 115 (A): 2.472 -0.204 ----- -0.093 -0.204 0.105 RESID 116 (A): -0.363 -0.204 ----- 0.349 -1.072 0.056 RESID 117 (A): 0.190 -0.341 ----- 0.103 -1.288 -0.139 RESID 118 (A): -0.548 -0.274 ----- 0.580 -1.336 -0.097 RESID 119 (G): -4.977 ----- ----- -0.665 ----- -0.677 RESID 120 (A): -0.912 -0.247 ----- 0.345 -0.073 0.246 RESID 121 (V): 7.017 0.313 ----- -1.214 2.753 -0.534 RESID 122 (V): 2.574 0.247 ----- -2.708 2.119 0.875 RESID 123 (G): -4.829 ----- ----- -0.974 ----- -0.360 RESID 124 (G): -1.514 ----- ----- -0.161 ----- 0.076 RESID 125 (L): 2.162 -0.407 ----- -0.269 -1.198 0.771 RESID 126 (G): 3.113 ----- ----- 0.728 ----- -0.152 RESID 127 (G): 0.086 ----- ----- -0.084 ----- 0.690 RESID 128 (Y): -5.733 -0.517 ----- 1.185 -1.564 -0.481 RESID 129 (M): 4.013 -0.258 ----- -0.098 -2.649 0.239 RESID 130 (L): 5.211 -0.678 ----- 0.684 -2.492 -0.104 RESID 131 (G): 6.817 ----- ----- -0.153 ----- 0.544 RESID 132 (S): -3.858 0.019 ----- -0.387 0.686 -0.002 RESID 133 (A): 2.627 -0.164 ----- 1.137 -2.961 0.672 RESID 134 (M): 0.726 -0.155 ----- -0.542 1.580 0.394 RESID 135 (S): -0.003 -0.080 ----- -0.022 -0.704 0.050 RESID 136 (R): 2.836 -0.283 ----- 0.372 -0.877 0.057 RESID 137 (P): ----- -0.198 ----- -0.274 -0.456 ----- RESID 138 (I): 2.585 0.000 ----- 0.356 -2.977 0.503 RESID 139 (I): 0.908 0.140 ----- 0.036 -1.560 -1.505 RESID 140 (H): -0.067 0.449 ----- -1.113 1.346 0.730 RESID 141 (F): -0.088 -0.120 ----- -0.135 1.659 2.303 RESID 142 (G): 3.664 ----- ----- 0.367 ----- 0.894 RESID 143 (S): -2.551 0.198 ----- -0.678 1.370 -0.341 RESID 144 (D): 1.691 -0.066 ----- 0.462 -0.061 0.323 RESID 145 (Y): 3.243 -0.208 ----- 1.904 1.123 0.859 RESID 146 (E): -1.233 -0.834 ----- 0.687 0.621 0.255 RESID 147 (D): -0.666 -0.123 ----- 0.751 -0.513 -0.221 RESID 148 (R): 1.979 -0.133 ----- 0.758 0.032 0.413 RESID 149 (Y): -1.140 -0.623 ----- 2.866 -0.440 0.697 RESID 150 (Y): -0.556 0.682 ----- 2.174 0.232 0.842 RESID 151 (R): 1.663 0.444 ----- 1.498 0.102 0.463 RESID 152 (E): -1.997 0.094 ----- -1.047 0.642 0.414 RESID 153 (N): -1.727 0.067 ----- 1.078 3.728 -0.543 RESID 154 (M): -1.952 -0.064 ----- 0.756 -1.468 0.722 RESID 155 (H): -2.337 -0.028 ----- -2.281 -0.950 0.419 RESID 156 (R): 1.917 -0.200 ----- -0.790 0.175 0.012 RESID 157 (Y): 1.786 0.171 ----- -1.351 -2.721 0.000 RESID 158 (P): ----- -0.094 ----- 0.846 -1.096 ----- RESID 159 (N): 0.131 -0.008 ----- -0.871 -0.896 0.043 RESID 160 (Q): -3.194 -0.126 ----- -0.369 0.467 -0.343 RESID 161 (V): -1.839 0.425 ----- -1.550 -0.861 0.400 RESID 162 (Y): -2.241 0.195 ----- 1.272 0.449 -0.197 RESID 163 (Y): -9.157 -0.419 ----- -1.079 -0.071 0.061 RESID 165 (P): ----- 0.079 ----- -0.605 0.245 ----- RESID 166 (M): 8.798 0.496 ----- 1.531 0.496 0.574 RESID 167 (D): -1.268 0.188 ----- -1.845 -1.494 0.009 RESID 168 (E): -5.162 0.487 ----- 0.890 -0.178 0.226 RESID 170 (S): 3.203 0.295 ----- -0.961 0.040 1.511 RESID 172 (Q): 3.718 0.176 ----- 4.759 -1.168 0.788 RESID 173 (N): -4.330 -0.099 ----- 0.827 -0.648 -0.541 RESID 174 (N): -0.062 -0.112 ----- 0.591 -0.366 0.137 RESID 175 (F): ----- ----- ----- ----- 1.538 ----- RESID 176 (V): -1.045 0.935 ----- 1.971 1.061 1.457 RESID 177 (H): -0.559 0.095 ----- -0.438 -1.481 0.337 RESID 178 (D): 0.151 -0.037 ----- 0.985 1.071 -0.115 RESID 179 (C): -1.645 0.419 ----- -3.641 14.933 0.166 RESID 180 (V): 4.177 0.138 ----- -0.196 0.329 0.730 RESID 181 (N): -2.701 -0.119 ----- 0.306 0.546 0.069 RESID 182 (I): -1.356 0.049 ----- -1.998 0.038 0.046 RESID 183 (T): 0.291 0.066 ----- 1.297 -0.292 -0.215 RESID 184 (I): -0.595 -0.240 ----- 3.193 -1.002 0.577 RESID 185 (K): 1.803 0.202 ----- -0.185 -0.025 -0.195 RESID 186 (Q): -1.500 0.076 ----- -0.845 -0.277 0.203 RESID 187 (H): -1.124 0.187 ----- 0.028 1.882 0.665 RESID 188 (T): -1.428 0.261 ----- 0.896 0.356 0.022 RESID 189 (V): 2.119 0.012 ----- 0.440 0.414 0.151 RESID 190 (T): 2.119 0.046 ----- -1.088 0.885 0.422 RESID 191 (T): -5.001 0.316 ----- -2.193 0.781 0.437 RESID 192 (T): 4.139 -0.284 ----- 0.000 0.483 0.603 RESID 193 (T): -2.198 0.095 ----- -1.607 0.345 0.203 RESID 194 (K): 1.009 -0.042 ----- 0.998 0.079 -0.062 RESID 195 (G): 0.134 ----- ----- 0.109 ----- 0.209 RESID 196 (E): -0.002 -0.364 ----- 0.602 -1.369 -0.659 RESID 197 (N): -0.082 -0.383 ----- -0.416 0.931 -0.209 RESID 198 (F): -0.273 0.541 ----- 0.115 -2.444 -0.023 RESID 199 (T): 0.585 -0.032 ----- -0.969 1.435 0.552 RESID 200 (E): -0.627 0.007 ----- 0.329 0.318 0.098 RESID 201 (T): -0.257 -0.295 ----- -0.291 0.329 -0.250 RESID 202 (D): -2.773 0.020 ----- -0.112 0.721 -0.604 RESID 203 (V): -0.317 -0.354 ----- 1.229 -0.118 0.466 RESID 204 (K): -1.593 -0.242 ----- -0.028 -0.631 -0.563 RESID 205 (M): 0.829 -0.397 ----- 1.057 -0.069 -0.214 RESID 206 (M): -0.308 -0.537 ----- 1.515 2.144 0.609 RESID 207 (E): -1.303 -0.242 ----- 1.219 -0.310 0.457 RESID 208 (R): -0.929 0.176 ----- -0.459 0.208 -0.442 RESID 209 (V): 2.637 -0.259 ----- 0.399 0.537 0.820 RESID 210 (V): 5.048 -0.221 ----- 1.122 0.702 1.551 RESID 211 (E): 0.029 -0.257 ----- 1.066 0.124 0.429 RESID 212 (Q): -2.776 -0.446 ----- 0.837 -0.414 -0.633 RESID 213 (M): -1.300 -0.070 ----- 0.841 1.901 0.434 RESID 214 (C): 0.248 0.192 ----- -2.587 16.171 1.183 RESID 215 (I): 3.077 -0.254 ----- 1.110 0.281 0.645 RESID 216 (T): 2.376 -0.115 ----- 0.390 -0.196 -0.015 RESID 217 (Q): 1.634 -0.532 ----- -0.009 -0.295 0.852 RESID 218 (Y): -1.348 -1.162 ----- 1.296 -1.307 -0.168 RESID 219 (K): 3.658 -0.032 ----- 2.242 0.117 -0.121 RESID 220 (R): ----- -0.003 ----- 0.199 0.066 ----- RESID 221 (E): 1.997 -0.142 ----- 0.166 0.384 0.284 RESID 222 (S): -0.442 -0.098 ----- 0.212 -0.065 0.450 RESID 223 (Q): 0.152 0.410 ----- 0.275 -0.087 0.128 RESID 224 (A): -0.106 0.073 ----- -0.040 0.050 0.176 RESID 225 (Y): -0.983 -0.028 ----- 0.470 0.452 0.746 RESID 226 (Y): 0.855 0.316 ----- 0.863 1.100 -0.581 RESID 227 (Q): 0.183 0.139 ----- -1.133 0.998 0.206 RESID 228 (R): 0.870 0.064 ----- 0.111 0.538 0.039 RESID 229 (G): 3.692 ----- ----- 0.457 ----- 0.595 RESID 230 (S): 0.146 -0.351 ----- 0.677 0.256 0.557 DATA CS_STAT_INFO N RMS: 2.683 ppm Count: 130 Average Difference: -0.246 +/- 2.682 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 149 Average Difference: 0.045 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.110 ppm Count: 136 Average Difference: -0.128 +/- 1.107 ppm DATA CS_STAT_INFO CB RMS: 2.295 ppm Count: 124 Average Difference: -0.163 +/- 2.298 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 130 Average Difference: -0.190 +/- 0.520 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 91 (Q): N 119.729 119.729 119.169 0.560 RESID 91 (Q): HA 4.407 4.407 5.238 -0.831 RESID 91 (Q): CA 55.969 55.969 55.858 0.111 RESID 91 (Q): CB 29.576 29.576 31.715 -2.139 RESID 91 (Q): H 8.267 8.267 9.702 -1.435 RESID 92 (G): N 110.081 110.081 107.587 2.494 RESID 92 (G): CA 45.115 45.115 45.098 0.017 RESID 92 (G): H 8.515 8.515 9.019 -0.504 RESID 93 (G): N 108.748 108.748 106.892 1.856 RESID 93 (G): CA 45.228 45.228 45.249 -0.021 RESID 93 (G): H 8.331 8.331 8.355 -0.024 RESID 94 (G): N 108.857 108.857 107.455 1.402 RESID 94 (G): CA 45.172 45.172 44.909 0.263 RESID 94 (G): H 8.362 8.362 8.260 0.102 RESID 95 (T): N 113.538 113.538 112.269 1.269 RESID 95 (T): HA 4.282 4.282 4.440 -0.158 RESID 95 (T): CA 61.906 61.906 61.955 -0.049 RESID 95 (T): CB 69.711 69.711 69.594 0.117 RESID 95 (T): H 8.129 8.129 8.064 0.065 RESID 96 (H): N 121.027 121.027 118.366 2.661 RESID 96 (H): HA 4.713 4.713 5.125 -0.412 RESID 96 (H): CA 55.169 55.169 55.379 -0.210 RESID 96 (H): CB 29.575 29.575 32.419 -2.844 RESID 96 (H): H 8.497 8.497 8.963 -0.466 RESID 97 (S): N 117.031 117.031 115.935 1.096 RESID 97 (S): HA 4.405 4.405 4.906 -0.501 RESID 97 (S): CA 58.379 58.379 57.666 0.713 RESID 97 (S): CB 63.535 63.535 64.571 -1.036 RESID 97 (S): H 8.275 8.275 8.582 -0.307 RESID 98 (Q): N 122.084 122.084 121.989 0.095 RESID 98 (Q): HA 4.279 4.279 4.935 -0.656 RESID 98 (Q): CA 55.970 55.970 55.483 0.487 RESID 98 (Q): CB 29.157 29.157 30.585 -1.428 RESID 98 (Q): H 8.462 8.462 8.837 -0.375 RESID 99 (W): N 121.630 121.630 126.389 -4.759 RESID 99 (W): HA 4.676 4.676 4.961 -0.285 RESID 99 (W): CA 57.046 57.046 57.465 -0.418 RESID 99 (W): CB 29.440 29.440 31.336 -1.896 RESID 99 (W): H 8.086 8.086 8.383 -0.297 RESID 100 (N): N 120.591 120.591 121.224 -0.633 RESID 100 (N): HA 4.602 4.602 4.189 0.413 RESID 100 (N): CA 52.675 52.675 51.594 1.081 RESID 100 (N): CB 38.781 38.781 39.984 -1.204 RESID 100 (N): H 8.095 8.095 7.560 0.535 RESID 101 (K): N 122.656 122.656 120.221 2.435 RESID 101 (K): HA 4.435 4.435 4.111 0.324 RESID 101 (K): CA 54.139 54.139 54.465 -0.326 RESID 101 (K): CB 32.474 32.474 32.104 0.370 RESID 101 (K): H 7.985 7.985 8.105 -0.120 RESID 102 (P): HA 4.425 4.425 4.346 0.079 RESID 102 (P): CA 63.065 63.065 63.702 -0.637 RESID 102 (P): CB 32.056 32.056 32.123 -0.067 RESID 103 (S): N 116.881 116.881 112.416 4.465 RESID 103 (S): HA 4.430 4.430 4.901 -0.471 RESID 103 (S): CA 57.973 57.973 57.141 0.832 RESID 103 (S): CB 63.669 63.669 66.292 -2.623 RESID 103 (S): H 8.420 8.420 7.802 0.618 RESID 104 (K): N 124.163 124.163 120.397 3.766 RESID 104 (K): HA 4.620 4.620 4.770 -0.150 RESID 104 (K): CA 54.160 54.160 54.037 0.123 RESID 104 (K): CB 32.606 32.606 34.048 -1.442 RESID 104 (K): H 8.321 8.321 8.682 -0.361 RESID 105 (P): HA 4.412 4.412 4.503 -0.091 RESID 105 (P): CA 63.012 63.012 62.912 0.100 RESID 105 (P): CB 32.152 32.152 32.416 -0.264 RESID 106 (K): N 122.072 122.072 120.297 1.775 RESID 106 (K): HA 4.338 4.338 4.634 -0.296 RESID 106 (K): CA 56.299 56.299 55.459 0.840 RESID 106 (K): CB 32.928 32.928 34.568 -1.640 RESID 106 (K): H 8.516 8.516 8.430 0.086 RESID 107 (T): N 115.252 115.252 113.968 1.284 RESID 107 (T): HA 4.323 4.323 4.462 -0.139 RESID 107 (T): CA 61.523 61.523 62.331 -0.808 RESID 107 (T): CB 69.778 69.778 69.222 0.556 RESID 107 (T): H 8.133 8.133 8.463 -0.330 RESID 108 (N): N 121.344 121.344 123.458 -2.114 RESID 108 (N): HA 4.712 4.712 4.885 -0.173 RESID 108 (N): CA 53.019 53.019 53.102 -0.083 RESID 108 (N): CB 38.728 38.728 39.093 -0.365 RESID 108 (N): H 8.537 8.537 8.793 -0.256 RESID 109 (M): N 121.309 121.309 121.827 -0.518 RESID 109 (M): HA 4.437 4.437 4.765 -0.328 RESID 109 (M): CA 55.446 55.446 55.170 0.276 RESID 109 (M): CB 32.809 32.809 33.304 -0.495 RESID 109 (M): H 8.346 8.346 7.968 0.378 RESID 110 (K): N 122.292 122.292 122.507 -0.215 RESID 110 (K): HA 4.237 4.237 4.693 -0.456 RESID 110 (K): CA 56.394 56.394 55.426 0.968 RESID 110 (K): CB 32.923 32.923 34.874 -1.952 RESID 110 (K): H 8.300 8.300 8.859 -0.559 RESID 111 (H): N 120.193 120.193 120.022 0.171 RESID 111 (H): HA 4.642 4.642 5.000 -0.358 RESID 111 (H): CA 55.391 55.391 55.168 0.223 RESID 111 (H): CB 29.501 29.501 31.964 -2.463 RESID 111 (H): H 8.406 8.406 8.847 -0.441 RESID 112 (M): N 122.529 122.529 121.346 1.183 RESID 112 (M): HA 4.464 4.464 4.951 -0.487 RESID 112 (M): CA 55.125 55.125 54.329 0.796 RESID 112 (M): CB 32.930 32.930 36.242 -3.312 RESID 112 (M): H 8.326 8.326 8.133 0.193 RESID 113 (A): N 125.642 125.642 122.800 2.842 RESID 113 (A): HA 4.315 4.315 5.129 -0.814 RESID 113 (A): CA 52.521 52.521 51.258 1.263 RESID 113 (A): CB 19.181 19.181 21.612 -2.431 RESID 113 (A): H 8.370 8.370 8.793 -0.423 RESID 114 (G): N 108.473 108.473 108.175 0.298 RESID 114 (G): CA 45.175 45.175 45.869 -0.694 RESID 114 (G): H 8.373 8.373 9.209 -0.836 RESID 115 (A): N 123.872 123.872 122.566 1.306 RESID 115 (A): HA 4.316 4.316 5.278 -0.962 RESID 115 (A): CA 52.496 52.496 51.868 0.628 RESID 115 (A): CB 19.181 19.181 21.231 -2.050 RESID 115 (A): H 8.134 8.134 9.117 -0.983 RESID 116 (A): N 123.172 123.172 122.817 0.355 RESID 116 (A): HA 4.287 4.287 5.052 -0.765 RESID 116 (A): CA 52.464 52.464 52.645 -0.181 RESID 116 (A): CB 19.180 19.180 19.155 0.025 RESID 116 (A): H 8.268 8.268 9.629 -1.361 RESID 117 (A): N 123.253 123.253 121.820 1.433 RESID 117 (A): HA 4.277 4.277 5.306 -1.029 RESID 117 (A): CA 52.383 52.383 52.089 0.294 RESID 117 (A): CB 19.156 19.156 20.864 -1.708 RESID 117 (A): H 8.169 8.169 8.958 -0.789 RESID 118 (A): N 123.225 123.225 122.409 0.816 RESID 118 (A): HA 4.282 4.282 4.633 -0.351 RESID 118 (A): CA 52.469 52.469 51.731 0.738 RESID 118 (A): CB 19.129 19.129 19.710 -0.581 RESID 118 (A): H 8.204 8.204 8.228 -0.024 RESID 119 (G): N 107.906 107.906 107.784 0.122 RESID 119 (G): CA 45.089 45.089 45.356 -0.267 RESID 119 (G): H 8.271 8.271 8.513 -0.242 RESID 120 (A): N 123.540 123.540 125.801 -2.261 RESID 120 (A): HA 4.339 4.339 4.338 0.001 RESID 120 (A): CA 52.282 52.282 52.335 -0.053 RESID 120 (A): CB 19.432 19.432 19.050 0.382 RESID 120 (A): H 8.039 8.039 7.636 0.403 RESID 121 (V): N 119.579 119.579 115.285 4.294 RESID 121 (V): HA 4.117 4.117 3.753 0.364 RESID 121 (V): CA 62.142 62.142 63.399 -1.257 RESID 121 (V): CB 32.673 32.673 30.421 2.252 RESID 121 (V): H 8.109 8.109 8.689 -0.580 RESID 122 (V): N 124.655 124.655 121.439 3.216 RESID 122 (V): HA 4.081 4.081 4.036 0.045 RESID 122 (V): CA 62.430 62.430 63.634 -1.204 RESID 122 (V): CB 32.675 32.675 31.114 1.561 RESID 122 (V): H 8.262 8.262 7.613 0.649 RESID 123 (G): N 113.165 113.165 108.888 4.277 RESID 123 (G): CA 45.264 45.264 44.850 0.414 RESID 123 (G): H 8.528 8.528 8.538 -0.010 RESID 124 (G): N 108.440 108.440 108.750 -0.310 RESID 124 (G): CA 45.264 45.264 45.496 -0.232 RESID 124 (G): H 8.245 8.245 7.865 0.380 RESID 125 (L): N 121.679 121.679 120.388 1.291 RESID 125 (L): HA 4.340 4.340 4.537 -0.197 RESID 125 (L): CA 54.808 54.808 55.525 -0.717 RESID 125 (L): CB 42.417 42.417 42.670 -0.253 RESID 125 (L): H 8.233 8.233 7.534 0.699 RESID 126 (G): N 109.818 109.818 106.144 3.674 RESID 126 (G): CA 46.266 46.266 45.939 0.327 RESID 126 (G): H 8.511 8.511 8.559 -0.048 RESID 127 (G): N 109.485 109.485 106.131 3.354 RESID 127 (G): CA 45.029 45.029 44.692 0.337 RESID 127 (G): H 8.374 8.374 8.120 0.254 RESID 128 (Y): N 117.683 117.683 118.753 -1.070 RESID 128 (Y): HA 4.501 4.501 4.637 -0.136 RESID 128 (Y): CA 58.050 58.050 56.635 1.415 RESID 128 (Y): CB 40.362 40.362 41.713 -1.351 RESID 128 (Y): H 7.746 7.746 7.918 -0.172 RESID 129 (M): N 120.902 120.902 116.954 3.948 RESID 129 (M): HA 4.534 4.534 4.466 0.068 RESID 129 (M): CA 53.516 53.516 53.470 0.046 RESID 129 (M): CB 34.851 34.851 36.839 -1.988 RESID 129 (M): H 9.005 9.005 8.632 0.373 RESID 130 (L): N 121.514 121.514 114.431 7.083 RESID 130 (L): HA 4.464 4.464 5.287 -0.823 RESID 130 (L): CA 53.359 53.359 52.704 0.655 RESID 130 (L): CB 43.482 43.482 44.124 -0.642 RESID 130 (L): H 8.034 8.034 8.113 -0.079 RESID 131 (G): N 114.895 114.895 107.976 6.919 RESID 131 (G): CA 44.698 44.698 45.022 -0.324 RESID 131 (G): H 9.375 9.375 8.671 0.704 RESID 132 (S): N 113.692 113.692 117.277 -3.585 RESID 132 (S): HA 4.429 4.429 4.433 -0.004 RESID 132 (S): CA 58.191 58.191 58.693 -0.502 RESID 132 (S): CB 63.938 63.938 63.456 0.482 RESID 132 (S): H 8.345 8.345 8.250 0.095 RESID 133 (A): N 125.505 125.505 123.516 1.989 RESID 133 (A): HA 4.437 4.437 4.676 -0.239 RESID 133 (A): CA 52.936 52.936 51.828 1.108 RESID 133 (A): CB 18.412 18.412 21.114 -2.703 RESID 133 (A): H 8.735 8.735 8.214 0.521 RESID 134 (M): N 120.707 120.707 122.386 -1.679 RESID 134 (M): HA 4.756 4.756 4.921 -0.165 RESID 134 (M): CA 54.242 54.242 54.681 -0.439 RESID 134 (M): CB 36.727 36.727 36.020 0.707 RESID 134 (M): H 8.686 8.686 8.621 0.065 RESID 135 (S): N 116.235 116.235 117.925 -1.690 RESID 135 (S): HA 4.375 4.375 4.524 -0.149 RESID 135 (S): CA 58.410 58.410 58.025 0.385 RESID 135 (S): CB 63.016 63.016 63.768 -0.752 RESID 135 (S): H 8.397 8.397 8.384 0.013 RESID 136 (R): N 126.632 126.632 124.727 1.905 RESID 136 (R): HA 4.406 4.406 4.574 -0.168 RESID 136 (R): CA 54.783 54.783 53.711 1.072 RESID 136 (R): CB 29.040 29.040 28.997 0.043 RESID 136 (R): H 8.668 8.668 8.665 0.003 RESID 137 (P): HA 4.422 4.422 4.618 -0.196 RESID 137 (P): CA 62.327 62.327 62.630 -0.303 RESID 137 (P): CB 32.269 32.269 32.447 -0.177 RESID 138 (I): N 122.521 122.521 121.477 1.044 RESID 138 (I): HA 4.148 4.148 4.200 -0.052 RESID 138 (I): CA 60.916 60.916 60.675 0.241 RESID 138 (I): CB 36.234 36.234 39.052 -2.818 RESID 138 (I): H 8.603 8.603 8.112 0.491 RESID 139 (I): N 126.683 126.683 125.672 1.011 RESID 139 (I): HA 3.927 3.927 3.781 0.146 RESID 139 (I): CA 58.700 58.700 58.748 -0.048 RESID 139 (I): CB 39.345 39.345 40.867 -1.522 RESID 139 (I): H 6.514 6.514 8.076 -1.562 RESID 140 (H): N 121.997 121.997 122.980 -0.983 RESID 140 (H): HA 4.918 4.918 4.495 0.423 RESID 140 (H): CA 54.065 54.065 55.043 -0.978 RESID 140 (H): CB 29.466 29.466 27.855 1.611 RESID 140 (H): H 8.203 8.203 7.419 0.784 RESID 141 (F): N 124.334 124.334 123.048 1.286 RESID 141 (F): HA 4.348 4.348 4.402 -0.054 RESID 141 (F): CA 59.251 59.251 59.549 -0.298 RESID 141 (F): CB 41.448 41.448 39.658 1.790 RESID 141 (F): H 10.160 10.160 7.797 2.363 RESID 142 (G): N 108.368 108.368 104.743 3.625 RESID 142 (G): CA 45.516 45.516 45.178 0.338 RESID 142 (G): H 8.984 8.984 8.261 0.723 RESID 143 (S): N 111.819 111.819 114.695 -2.876 RESID 143 (S): HA 4.810 4.810 4.524 0.286 RESID 143 (S): CA 56.498 56.498 57.214 -0.716 RESID 143 (S): CB 65.964 65.964 64.710 1.254 RESID 143 (S): H 7.334 7.334 7.625 -0.291 RESID 144 (D): N 124.249 124.249 122.388 1.861 RESID 144 (D): HA 4.500 4.500 4.698 -0.198 RESID 144 (D): CA 57.493 57.493 57.446 0.047 RESID 144 (D): CB 40.664 40.664 40.849 -0.185 RESID 144 (D): H 9.014 9.014 8.589 0.425 RESID 145 (Y): N 118.991 118.991 115.080 3.911 RESID 145 (Y): HA 4.196 4.196 4.553 -0.357 RESID 145 (Y): CA 61.351 61.351 59.626 1.725 RESID 145 (Y): CB 38.075 38.075 37.383 0.692 RESID 145 (Y): H 8.551 8.551 7.517 1.034 RESID 146 (E): N 119.217 119.217 120.516 -1.299 RESID 146 (E): HA 3.563 3.563 4.428 -0.865 RESID 146 (E): CA 59.921 59.921 59.541 0.380 RESID 146 (E): CB 30.297 30.297 29.801 0.496 RESID 146 (E): H 7.741 7.741 7.719 0.022 RESID 147 (D): N 119.565 119.565 118.709 0.856 RESID 147 (D): HA 4.498 4.498 4.709 -0.211 RESID 147 (D): CA 58.185 58.185 57.243 0.942 RESID 147 (D): CB 40.598 40.598 40.795 -0.197 RESID 147 (D): H 8.139 8.139 8.051 0.088 RESID 148 (R): N 120.296 120.296 118.624 1.672 RESID 148 (R): HA 4.004 4.004 4.111 -0.107 RESID 148 (R): CA 59.393 59.393 58.667 0.726 RESID 148 (R): CB 29.910 29.910 29.809 0.101 RESID 148 (R): H 8.181 8.181 7.727 0.454 RESID 149 (Y): N 121.152 121.152 121.177 -0.025 RESID 149 (Y): HA 3.819 3.819 4.351 -0.532 RESID 149 (Y): CA 62.195 62.195 59.794 2.401 RESID 149 (Y): CB 37.808 37.808 38.380 -0.572 RESID 149 (Y): H 8.333 8.333 7.611 0.722 RESID 150 (Y): N 120.365 120.365 120.995 -0.630 RESID 150 (Y): HA 4.122 4.122 3.403 0.719 RESID 150 (Y): CA 62.969 62.969 60.529 2.440 RESID 150 (Y): CB 38.207 38.207 37.837 0.370 RESID 150 (Y): H 8.942 8.942 7.943 0.999 RESID 151 (R): N 117.982 117.982 116.438 1.544 RESID 151 (R): HA 3.938 3.938 3.387 0.551 RESID 151 (R): CA 59.940 59.940 58.424 1.516 RESID 151 (R): CB 29.731 29.731 29.523 0.208 RESID 151 (R): H 7.938 7.938 7.459 0.479 RESID 152 (E): N 116.389 116.389 117.862 -1.473 RESID 152 (E): HA 4.059 4.059 4.052 0.007 RESID 152 (E): CA 57.990 57.990 58.570 -0.580 RESID 152 (E): CB 29.915 29.915 29.469 0.446 RESID 152 (E): H 8.068 8.068 7.844 0.224 RESID 153 (N): N 114.690 114.690 114.821 -0.131 RESID 153 (N): HA 4.406 4.406 4.329 0.077 RESID 153 (N): CA 54.814 54.814 53.074 1.740 RESID 153 (N): CB 41.178 41.178 38.697 2.481 RESID 153 (N): H 7.525 7.525 7.392 0.133 RESID 154 (M): N 119.058 119.058 121.894 -2.836 RESID 154 (M): HA 3.417 3.417 3.462 -0.045 RESID 154 (M): CA 59.193 59.193 58.991 0.202 RESID 154 (M): CB 30.258 30.258 32.049 -1.791 RESID 154 (M): H 7.993 7.993 7.099 0.894 RESID 155 (H): N 116.083 116.083 113.281 2.802 RESID 155 (H): HA 4.208 4.208 4.390 -0.182 RESID 155 (H): CA 57.382 57.382 57.373 0.009 RESID 155 (H): CB 28.955 28.955 28.876 0.079 RESID 155 (H): H 7.988 7.988 7.977 0.011 RESID 156 (R): N 118.993 118.993 117.692 1.301 RESID 156 (R): HA 4.133 4.133 4.313 -0.180 RESID 156 (R): CA 56.135 56.135 56.611 -0.476 RESID 156 (R): CB 30.521 30.521 30.581 -0.060 RESID 156 (R): H 7.488 7.488 7.319 0.169 RESID 157 (Y): N 121.321 121.321 119.594 1.727 RESID 157 (Y): HA 4.991 4.991 4.603 0.388 RESID 157 (Y): CA 52.644 52.644 53.912 -1.268 RESID 157 (Y): CB 34.873 34.873 37.929 -3.056 RESID 157 (Y): H 7.433 7.433 7.258 0.175 RESID 158 (P): HA 4.338 4.338 4.448 -0.110 RESID 158 (P): CA 63.651 63.651 62.364 1.287 RESID 158 (P): CB 32.005 32.005 33.099 -1.094 RESID 159 (N): N 116.696 116.696 117.458 -0.762 RESID 159 (N): HA 4.690 4.690 4.595 0.095 RESID 159 (N): CA 51.997 51.997 53.813 -1.816 RESID 159 (N): CB 38.375 38.375 38.822 -0.447 RESID 159 (N): H 8.673 8.673 8.572 0.101 RESID 160 (Q): N 114.313 114.313 117.799 -3.486 RESID 160 (Q): HA 4.523 4.523 4.795 -0.272 RESID 160 (Q): CA 54.286 54.286 54.405 -0.119 RESID 160 (Q): CB 32.975 32.975 32.989 -0.014 RESID 160 (Q): H 7.319 7.319 7.649 -0.330 RESID 161 (V): N 112.569 112.569 115.042 -2.473 RESID 161 (V): HA 4.927 4.927 4.380 0.547 RESID 161 (V): CA 58.651 58.651 61.163 -2.512 RESID 161 (V): CB 33.812 33.812 33.053 0.759 RESID 161 (V): H 8.477 8.477 8.352 0.125 RESID 162 (Y): N 121.525 121.525 124.540 -3.015 RESID 162 (Y): HA 5.507 5.507 5.532 -0.025 RESID 162 (Y): CA 57.133 57.133 56.336 0.797 RESID 162 (Y): CB 41.970 41.970 41.198 0.772 RESID 162 (Y): H 8.490 8.490 8.605 -0.115 RESID 163 (Y): N 111.081 111.081 119.423 -8.342 RESID 163 (Y): HA 4.758 4.758 5.206 -0.448 RESID 163 (Y): CA 55.367 55.367 56.631 -1.264 RESID 163 (Y): CB 40.401 40.401 40.054 0.347 RESID 163 (Y): H 8.593 8.593 8.680 -0.087 RESID 165 (P): HA 4.490 4.490 4.477 0.013 RESID 165 (P): CA 62.967 62.967 63.271 -0.304 RESID 165 (P): CB 32.372 32.372 32.400 -0.028 RESID 166 (M): N 121.408 121.408 118.802 2.606 RESID 166 (M): HA 4.438 4.438 4.235 0.203 RESID 166 (M): CA 57.081 57.081 55.071 2.010 RESID 166 (M): CB 32.165 32.165 31.810 0.355 RESID 166 (M): H 9.013 9.013 8.198 0.815 RESID 167 (D): N 119.933 119.933 119.926 0.007 RESID 167 (D): HA 4.754 4.754 4.673 0.081 RESID 167 (D): CA 52.485 52.485 53.117 -0.632 RESID 167 (D): CB 38.802 38.802 42.510 -3.708 RESID 167 (D): H 8.176 8.176 7.808 0.368 RESID 168 (E): N 116.934 116.934 118.952 -2.018 RESID 168 (E): HA 4.308 4.308 3.825 0.483 RESID 168 (E): CA 58.638 58.638 58.025 0.613 RESID 168 (E): CB 29.185 29.185 29.334 -0.149 RESID 168 (E): H 8.332 8.332 8.547 -0.215 RESID 170 (S): N 116.603 116.603 115.346 1.257 RESID 170 (S): HA 4.374 4.374 4.321 0.053 RESID 170 (S): CA 58.475 58.475 59.099 -0.624 RESID 170 (S): CB 63.677 63.677 63.388 0.289 RESID 170 (S): H 8.560 8.560 7.983 0.577 RESID 172 (Q): N 120.404 120.404 120.548 -0.144 RESID 172 (Q): HA 4.750 4.750 4.583 0.167 RESID 172 (Q): CA 59.899 59.899 54.918 4.981 RESID 172 (Q): CB 29.023 29.023 30.764 -1.741 RESID 172 (Q): H 8.635 8.635 7.964 0.671 RESID 173 (N): N 116.470 116.470 118.692 -2.222 RESID 173 (N): HA 4.237 4.237 4.359 -0.122 RESID 173 (N): CA 56.470 56.470 55.422 1.048 RESID 173 (N): CB 37.812 37.812 38.290 -0.478 RESID 173 (N): H 8.352 8.352 8.968 -0.616 RESID 174 (N): N 118.500 118.500 118.533 -0.033 RESID 174 (N): HA 4.534 4.534 4.345 0.189 RESID 174 (N): CA 55.905 55.905 54.522 1.383 RESID 174 (N): CB 37.760 37.760 38.010 -0.250 RESID 174 (N): H 8.602 8.602 8.450 0.152 RESID 175 (F): CB 39.641 39.641 38.129 1.512 RESID 176 (V): N 120.134 120.134 120.838 -0.704 RESID 176 (V): HA 3.564 3.564 2.617 0.947 RESID 176 (V): CA 67.737 67.737 65.486 2.251 RESID 176 (V): CB 31.951 31.951 30.763 1.188 RESID 176 (V): H 9.002 9.002 7.034 1.968 RESID 177 (H): N 117.217 117.217 118.575 -1.358 RESID 177 (H): HA 4.304 4.304 4.093 0.211 RESID 177 (H): CA 59.781 59.781 58.912 0.869 RESID 177 (H): CB 28.264 28.264 29.730 -1.466 RESID 177 (H): H 8.330 8.330 8.134 0.196 RESID 178 (D): N 118.497 118.497 119.158 -0.661 RESID 178 (D): HA 4.500 4.500 4.583 -0.083 RESID 178 (D): CA 57.423 57.423 56.511 0.912 RESID 178 (D): CB 41.792 41.792 41.132 0.660 RESID 178 (D): H 7.696 7.696 7.860 -0.164 RESID 179 (C): N 119.012 119.012 120.420 -1.408 RESID 179 (C): HA 4.753 4.753 4.257 0.496 RESID 179 (C): CA 58.466 58.466 62.117 -3.651 RESID 179 (C): CB 40.758 40.758 25.862 14.896 RESID 179 (C): H 8.037 8.037 7.456 0.581 RESID 180 (V): N 125.063 125.063 120.325 4.738 RESID 180 (V): HA 3.667 3.667 3.573 0.094 RESID 180 (V): CA 66.293 66.293 66.471 -0.178 RESID 180 (V): CB 32.028 32.028 31.743 0.285 RESID 180 (V): H 9.212 9.212 8.531 0.681 RESID 181 (N): N 116.153 116.153 119.013 -2.860 RESID 181 (N): HA 4.311 4.311 4.393 -0.082 RESID 181 (N): CA 56.622 56.622 56.334 0.288 RESID 181 (N): CB 38.749 38.749 38.037 0.712 RESID 181 (N): H 7.626 7.626 7.482 0.144 RESID 182 (I): N 118.637 118.637 119.845 -1.208 RESID 182 (I): HA 3.787 3.787 3.698 0.089 RESID 182 (I): CA 62.078 62.078 63.971 -1.893 RESID 182 (I): CB 36.535 36.535 36.409 0.126 RESID 182 (I): H 8.610 8.610 8.589 0.021 RESID 183 (T): N 118.229 118.229 117.698 0.531 RESID 183 (T): HA 4.097 4.097 4.041 0.056 RESID 183 (T): CA 68.834 68.834 67.374 1.460 RESID 183 (T): CB 68.258 68.258 68.865 -0.607 RESID 183 (T): H 8.140 8.140 8.129 0.011 RESID 184 (I): N 120.906 120.906 121.327 -0.421 RESID 184 (I): HA 3.666 3.666 3.897 -0.231 RESID 184 (I): CA 66.259 66.259 62.991 3.268 RESID 184 (I): CB 36.824 36.824 38.017 -1.192 RESID 184 (I): H 8.450 8.450 7.874 0.576 RESID 185 (K): N 123.208 123.208 121.440 1.768 RESID 185 (K): HA 4.067 4.067 3.833 0.234 RESID 185 (K): CA 59.987 59.987 60.234 -0.247 RESID 185 (K): CB 32.119 32.119 32.166 -0.047 RESID 185 (K): H 8.067 8.067 8.489 -0.422 RESID 186 (Q): N 116.879 116.879 118.401 -1.522 RESID 186 (Q): HA 4.059 4.059 3.956 0.103 RESID 186 (Q): CA 58.010 58.010 59.049 -1.039 RESID 186 (Q): CB 27.982 27.982 28.080 -0.098 RESID 186 (Q): H 8.493 8.493 8.465 0.028 RESID 187 (H): N 119.676 119.676 121.616 -1.940 RESID 187 (H): HA 4.579 4.579 4.404 0.175 RESID 187 (H): CA 59.465 59.465 59.360 0.105 RESID 187 (H): CB 31.628 31.628 29.771 1.857 RESID 187 (H): H 8.435 8.435 7.610 0.825 RESID 188 (T): N 114.500 114.500 115.951 -1.451 RESID 188 (T): HA 4.090 4.090 3.670 0.420 RESID 188 (T): CA 66.210 66.210 65.741 0.469 RESID 188 (T): CB 68.800 68.800 68.544 0.256 RESID 188 (T): H 8.440 8.440 8.385 0.055 RESID 189 (V): N 122.934 122.934 119.905 3.029 RESID 189 (V): HA 3.838 3.838 3.780 0.058 RESID 189 (V): CA 65.832 65.832 65.831 0.001 RESID 189 (V): CB 31.897 31.897 32.049 -0.152 RESID 189 (V): H 8.057 8.057 8.017 0.040 RESID 190 (T): N 115.101 115.101 110.108 4.993 RESID 190 (T): HA 4.140 4.140 4.190 -0.050 RESID 190 (T): CA 64.907 64.907 65.797 -0.890 RESID 190 (T): CB 69.041 69.041 68.467 0.574 RESID 190 (T): H 8.131 8.131 7.327 0.804 RESID 191 (T): N 114.546 114.546 119.477 -4.931 RESID 191 (T): HA 4.092 4.092 3.840 0.252 RESID 191 (T): CA 64.801 64.801 67.856 -3.055 RESID 191 (T): CB 69.145 69.145 68.256 0.889 RESID 191 (T): H 8.011 8.011 7.920 0.091 RESID 192 (T): N 117.876 117.876 112.630 5.246 RESID 192 (T): HA 4.373 4.373 4.691 -0.318 RESID 192 (T): CA 64.935 64.935 64.715 0.220 RESID 192 (T): CB 69.043 69.043 68.625 0.418 RESID 192 (T): H 8.224 8.224 7.538 0.686 RESID 193 (T): N 116.232 116.232 118.405 -2.173 RESID 193 (T): HA 4.204 4.204 4.143 0.061 RESID 193 (T): CA 64.311 64.311 65.827 -1.516 RESID 193 (T): CB 68.981 68.981 68.660 0.321 RESID 193 (T): H 7.805 7.805 7.667 0.138 RESID 194 (K): N 119.843 119.843 118.790 1.053 RESID 194 (K): HA 4.384 4.384 4.433 -0.049 RESID 194 (K): CA 56.220 56.220 55.273 0.947 RESID 194 (K): CB 32.527 32.527 32.529 -0.002 RESID 194 (K): H 7.504 7.504 7.623 -0.119 RESID 195 (G): N 107.946 107.946 107.827 0.119 RESID 195 (G): CA 45.431 45.431 45.261 0.170 RESID 195 (G): H 7.924 7.924 7.675 0.249 RESID 196 (E): N 120.063 120.063 120.188 -0.125 RESID 196 (E): HA 4.255 4.255 4.643 -0.388 RESID 196 (E): CA 55.597 55.597 54.801 0.796 RESID 196 (E): CB 31.073 31.073 32.446 -1.373 RESID 196 (E): H 7.465 7.465 8.195 -0.730 RESID 197 (N): N 119.350 119.350 118.881 0.469 RESID 197 (N): HA 4.657 4.657 5.038 -0.381 RESID 197 (N): CA 52.673 52.673 53.083 -0.409 RESID 197 (N): CB 40.827 40.827 39.932 0.895 RESID 197 (N): H 8.458 8.458 8.599 -0.141 RESID 198 (F): N 121.688 121.688 121.367 0.321 RESID 198 (F): HA 5.317 5.317 4.811 0.506 RESID 198 (F): CA 56.571 56.571 56.739 -0.168 RESID 198 (F): CB 40.093 40.093 42.258 -2.164 RESID 198 (F): H 8.709 8.709 8.609 0.100 RESID 199 (T): N 115.904 115.904 114.026 1.878 RESID 199 (T): HA 4.624 4.624 4.470 0.154 RESID 199 (T): CA 60.343 60.343 61.020 -0.678 RESID 199 (T): CB 72.033 72.033 70.588 1.446 RESID 199 (T): H 9.547 9.547 8.131 1.416 RESID 200 (E): N 119.988 119.988 121.094 -1.106 RESID 200 (E): HA 4.067 4.067 3.972 0.095 RESID 200 (E): CA 60.027 60.027 59.807 0.220 RESID 200 (E): CB 28.976 28.976 28.612 0.364 RESID 200 (E): H 9.132 9.132 8.967 0.165 RESID 201 (T): N 116.221 116.221 115.925 0.296 RESID 201 (T): HA 3.796 3.796 4.113 -0.317 RESID 201 (T): CA 66.781 66.781 66.914 -0.133 RESID 201 (T): CB 68.581 68.581 68.303 0.278 RESID 201 (T): H 7.934 7.934 8.146 -0.212 RESID 202 (D): N 120.001 120.001 122.259 -2.258 RESID 202 (D): HA 4.598 4.598 4.601 -0.003 RESID 202 (D): CA 57.984 57.984 57.520 0.464 RESID 202 (D): CB 41.756 41.756 40.909 0.847 RESID 202 (D): H 7.503 7.503 7.708 -0.205 RESID 203 (V): N 119.529 119.529 119.335 0.194 RESID 203 (V): HA 3.279 3.279 3.605 -0.326 RESID 203 (V): CA 67.817 67.817 66.125 1.692 RESID 203 (V): CB 31.528 31.528 31.413 0.115 RESID 203 (V): H 8.209 8.209 7.787 0.422 RESID 204 (K): N 119.051 119.051 120.627 -1.576 RESID 204 (K): HA 4.082 4.082 4.337 -0.255 RESID 204 (K): CA 59.268 59.268 59.423 -0.155 RESID 204 (K): CB 31.979 31.979 32.682 -0.703 RESID 204 (K): H 7.714 7.714 8.192 -0.478 RESID 205 (M): N 118.581 118.581 116.057 2.524 RESID 205 (M): HA 4.167 4.167 4.442 -0.275 RESID 205 (M): CA 59.984 59.984 58.551 1.433 RESID 205 (M): CB 32.933 32.933 33.113 -0.180 RESID 205 (M): H 8.182 8.182 8.268 -0.086 RESID 206 (M): N 118.259 118.259 117.750 0.509 RESID 206 (M): HA 3.561 3.561 4.022 -0.461 RESID 206 (M): CA 59.967 59.967 58.336 1.631 RESID 206 (M): CB 33.824 33.824 31.586 2.238 RESID 206 (M): H 8.691 8.691 7.528 1.163 RESID 207 (E): N 118.878 118.878 120.252 -1.374 RESID 207 (E): HA 3.658 3.658 3.880 -0.222 RESID 207 (E): CA 60.702 60.702 59.458 1.244 RESID 207 (E): CB 29.000 29.000 29.307 -0.307 RESID 207 (E): H 8.544 8.544 8.076 0.468 RESID 208 (R): N 116.694 116.694 118.233 -1.539 RESID 208 (R): HA 4.228 4.228 4.052 0.176 RESID 208 (R): CA 58.554 58.554 58.709 -0.155 RESID 208 (R): CB 30.136 30.136 29.564 0.572 RESID 208 (R): H 7.289 7.289 7.633 -0.344 RESID 209 (V): N 119.035 119.035 118.876 0.159 RESID 209 (V): HA 3.837 3.837 3.807 0.030 RESID 209 (V): CA 65.766 65.766 65.808 -0.042 RESID 209 (V): CB 32.213 32.213 31.572 0.641 RESID 209 (V): H 8.279 8.279 7.402 0.877 RESID 210 (V): N 121.668 121.668 115.751 5.917 RESID 210 (V): HA 3.597 3.597 3.846 -0.249 RESID 210 (V): CA 66.639 66.639 65.246 1.393 RESID 210 (V): CB 31.097 31.097 30.886 0.211 RESID 210 (V): H 9.183 9.183 7.734 1.449 RESID 211 (E): N 120.770 120.770 120.308 0.462 RESID 211 (E): HA 3.603 3.603 3.837 -0.234 RESID 211 (E): CA 61.132 61.132 60.038 1.094 RESID 211 (E): CB 29.153 29.153 28.968 0.184 RESID 211 (E): H 8.041 8.041 7.758 0.283 RESID 212 (Q): N 114.580 114.580 117.648 -3.068 RESID 212 (Q): HA 3.662 3.662 4.122 -0.460 RESID 212 (Q): CA 58.509 58.509 57.863 0.646 RESID 212 (Q): CB 27.824 27.824 27.951 -0.128 RESID 212 (Q): H 7.096 7.096 7.868 -0.772 RESID 213 (M): N 119.748 119.748 120.350 -0.602 RESID 213 (M): HA 4.167 4.167 4.160 0.007 RESID 213 (M): CA 59.928 59.928 59.558 0.370 RESID 213 (M): CB 34.529 34.529 32.659 1.870 RESID 213 (M): H 8.145 8.145 7.882 0.263 RESID 214 (C): N 119.538 119.538 119.002 0.536 RESID 214 (C): HA 4.427 4.427 4.177 0.250 RESID 214 (C): CA 59.838 59.838 62.051 -2.213 RESID 214 (C): CB 41.798 41.798 25.623 16.175 RESID 214 (C): H 9.275 9.275 7.904 1.371 RESID 215 (I): N 123.982 123.982 120.853 3.129 RESID 215 (I): HA 3.579 3.579 3.781 -0.202 RESID 215 (I): CA 66.649 66.649 65.410 1.239 RESID 215 (I): CB 38.152 38.152 37.934 0.218 RESID 215 (I): H 8.434 8.434 7.685 0.749 RESID 216 (T): N 118.728 118.728 116.818 1.910 RESID 216 (T): HA 3.835 3.835 3.906 -0.071 RESID 216 (T): CA 67.425 67.425 67.097 0.328 RESID 216 (T): CB 68.035 68.035 68.504 -0.469 RESID 216 (T): H 8.097 8.097 7.940 0.157 RESID 217 (Q): N 122.368 122.368 120.173 2.195 RESID 217 (Q): HA 3.662 3.662 4.099 -0.437 RESID 217 (Q): CA 58.462 58.462 58.410 0.052 RESID 217 (Q): CB 28.075 28.075 28.277 -0.202 RESID 217 (Q): H 8.637 8.637 7.638 0.999 RESID 218 (Y): N 121.512 121.512 122.568 -1.056 RESID 218 (Y): HA 2.929 2.929 3.975 -1.046 RESID 218 (Y): CA 61.904 61.904 61.843 0.061 RESID 218 (Y): CB 37.075 37.075 38.433 -1.358 RESID 218 (Y): H 8.705 8.705 8.954 -0.249 RESID 219 (K): N 120.801 120.801 117.717 3.084 RESID 219 (K): HA 3.667 3.667 3.821 -0.154 RESID 219 (K): CA 60.001 60.001 57.443 2.558 RESID 219 (K): CB 31.732 31.732 31.759 -0.027 RESID 219 (K): H 8.232 8.232 8.452 -0.220 RESID 220 (R): HA 3.978 3.978 4.004 -0.026 RESID 220 (R): CA 59.013 59.013 58.596 0.416 RESID 220 (R): CB 30.028 30.028 30.093 -0.065 RESID 221 (E): N 119.690 119.690 117.662 2.028 RESID 221 (E): HA 4.035 4.035 4.190 -0.155 RESID 221 (E): CA 58.006 58.006 58.512 -0.506 RESID 221 (E): CB 29.270 29.270 29.813 -0.543 RESID 221 (E): H 8.521 8.521 8.155 0.366 RESID 222 (S): N 115.963 115.963 115.109 0.854 RESID 222 (S): HA 3.884 3.884 3.876 0.008 RESID 222 (S): CA 61.500 61.500 61.017 0.483 RESID 222 (S): CB 62.207 62.207 62.236 -0.029 RESID 222 (S): H 8.543 8.543 8.176 0.367 RESID 223 (Q): N 120.695 120.695 120.906 -0.211 RESID 223 (Q): HA 4.152 4.152 3.597 0.555 RESID 223 (Q): CA 58.646 58.646 58.148 0.498 RESID 223 (Q): CB 28.299 28.299 28.233 0.066 RESID 223 (Q): H 7.486 7.486 7.427 0.059 RESID 224 (A): N 120.905 120.905 121.229 -0.324 RESID 224 (A): HA 4.169 4.169 4.070 0.099 RESID 224 (A): CA 54.404 54.404 54.512 -0.108 RESID 224 (A): CB 18.233 18.233 18.163 0.070 RESID 224 (A): H 7.497 7.497 7.350 0.147 RESID 225 (Y): N 119.969 119.969 120.656 -0.687 RESID 225 (Y): HA 4.080 4.080 4.027 0.053 RESID 225 (Y): CA 61.060 61.060 60.997 0.063 RESID 225 (Y): CB 39.008 39.008 38.416 0.591 RESID 225 (Y): H 8.215 8.215 7.415 0.800 RESID 226 (Y): N 117.988 117.988 117.059 0.929 RESID 226 (Y): HA 4.319 4.319 3.910 0.409 RESID 226 (Y): CA 59.543 59.543 58.405 1.138 RESID 226 (Y): CB 37.769 37.769 36.616 1.153 RESID 226 (Y): H 8.022 8.022 8.363 -0.341 RESID 227 (Q): N 118.911 118.911 118.396 0.515 RESID 227 (Q): HA 4.189 4.189 4.199 -0.010 RESID 227 (Q): CA 57.002 57.002 56.863 0.139 RESID 227 (Q): CB 28.740 28.740 27.582 1.157 RESID 227 (Q): H 7.838 7.838 7.545 0.293 RESID 228 (R): N 119.910 119.910 119.360 0.550 RESID 228 (R): HA 4.207 4.207 4.194 0.013 RESID 228 (R): CA 57.338 57.338 57.177 0.161 RESID 228 (R): CB 30.390 30.390 29.781 0.609 RESID 228 (R): H 7.862 7.862 7.981 -0.119 RESID 229 (G): N 108.627 108.627 105.982 2.645 RESID 229 (G): CA 45.477 45.477 45.005 0.472 RESID 229 (G): H 8.092 8.092 7.790 0.301 RESID 230 (S): N 115.141 115.141 116.623 -1.482 RESID 230 (S): HA 4.330 4.330 4.704 -0.374 RESID 230 (S): CA 58.650 58.650 58.372 0.278 RESID 230 (S): CB 63.641 63.641 64.466 -0.826 RESID 230 (S): H 8.050 8.050 7.572 0.478 N HA C CA CB H RESID 92 (G): 2.494 ----- ----- 0.017 ----- -0.504 RESID 93 (G): 1.856 ----- ----- -0.021 ----- -0.024 RESID 94 (G): 1.402 ----- ----- 0.263 ----- 0.102 RESID 95 (T): 1.269 -0.158 ----- -0.049 0.117 0.065 RESID 96 (H): 2.661 -0.412 ----- -0.210 -2.844 -0.466 RESID 97 (S): 1.096 -0.501 ----- 0.713 -1.036 -0.307 RESID 98 (Q): 0.095 -0.656 ----- 0.487 -1.428 -0.375 RESID 99 (W): -4.759 -0.285 ----- -0.418 -1.896 -0.297 RESID 100 (N): -0.633 0.413 ----- 1.081 -1.204 0.535 RESID 101 (K): 2.435 0.324 ----- -0.326 0.370 -0.120 RESID 102 (P): ----- 0.079 ----- -0.637 -0.067 ----- RESID 103 (S): 4.465 -0.471 ----- 0.832 -2.623 0.618 RESID 104 (K): 3.766 -0.150 ----- 0.123 -1.442 -0.361 RESID 105 (P): ----- -0.091 ----- 0.100 -0.264 ----- RESID 106 (K): 1.775 -0.296 ----- 0.840 -1.640 0.086 RESID 107 (T): 1.284 -0.139 ----- -0.808 0.556 -0.330 RESID 108 (N): -2.114 -0.173 ----- -0.083 -0.365 -0.256 RESID 109 (M): -0.518 -0.328 ----- 0.276 -0.495 0.378 RESID 110 (K): -0.215 -0.456 ----- 0.968 -1.952 -0.559 RESID 111 (H): 0.171 -0.358 ----- 0.223 -2.463 -0.441 RESID 112 (M): 1.183 -0.487 ----- 0.796 -3.312 0.193 RESID 113 (A): 2.842 -0.814 ----- 1.263 -2.431 -0.423 RESID 114 (G): 0.298 ----- ----- -0.694 ----- -0.836 RESID 115 (A): 1.306 -0.962 ----- 0.628 -2.050 -0.983 RESID 116 (A): 0.355 -0.765 ----- -0.181 0.025 -1.361 RESID 117 (A): 1.433 -1.029 ----- 0.294 -1.708 -0.789 RESID 118 (A): 0.816 -0.351 ----- 0.738 -0.581 -0.024 RESID 119 (G): 0.122 ----- ----- -0.267 ----- -0.242 RESID 120 (A): -2.261 0.001 ----- -0.053 0.382 0.403 RESID 121 (V): 4.294 0.364 ----- -1.257 2.252 -0.580 RESID 122 (V): 3.216 0.045 ----- -1.204 1.561 0.649 RESID 123 (G): 4.277 ----- ----- 0.414 ----- -0.010 RESID 124 (G): -0.310 ----- ----- -0.232 ----- 0.380 RESID 125 (L): 1.291 -0.197 ----- -0.717 -0.253 0.699 RESID 126 (G): 3.674 ----- ----- 0.327 ----- -0.048 RESID 127 (G): 3.354 ----- ----- 0.337 ----- 0.254 RESID 128 (Y): -1.070 -0.136 ----- 1.415 -1.351 -0.172 RESID 129 (M): 3.948 0.068 ----- 0.046 -1.988 0.373 RESID 130 (L): 7.083 -0.823 ----- 0.655 -0.642 -0.079 RESID 131 (G): 6.919 ----- ----- -0.324 ----- 0.704 RESID 132 (S): -3.585 -0.004 ----- -0.502 0.482 0.095 RESID 133 (A): 1.989 -0.239 ----- 1.108 -2.703 0.521 RESID 134 (M): -1.679 -0.165 ----- -0.439 0.707 0.065 RESID 135 (S): -1.690 -0.149 ----- 0.385 -0.752 0.013 RESID 136 (R): 1.905 -0.168 ----- 1.072 0.043 0.003 RESID 137 (P): ----- -0.196 ----- -0.303 -0.177 ----- RESID 138 (I): 1.044 -0.052 ----- 0.241 -2.818 0.491 RESID 139 (I): 1.011 0.146 ----- -0.048 -1.522 -1.562 RESID 140 (H): -0.983 0.423 ----- -0.978 1.611 0.784 RESID 141 (F): 1.286 -0.054 ----- -0.298 1.790 2.363 RESID 142 (G): 3.625 ----- ----- 0.338 ----- 0.723 RESID 143 (S): -2.876 0.286 ----- -0.716 1.254 -0.291 RESID 144 (D): 1.861 -0.198 ----- 0.047 -0.185 0.425 RESID 145 (Y): 3.911 -0.357 ----- 1.725 0.692 1.034 RESID 146 (E): -1.299 -0.865 ----- 0.380 0.496 0.022 RESID 147 (D): 0.856 -0.211 ----- 0.942 -0.197 0.088 RESID 148 (R): 1.672 -0.107 ----- 0.726 0.101 0.454 RESID 149 (Y): -0.025 -0.532 ----- 2.401 -0.572 0.722 RESID 150 (Y): -0.630 0.719 ----- 2.440 0.370 0.999 RESID 151 (R): 1.544 0.551 ----- 1.516 0.208 0.479 RESID 152 (E): -1.473 0.007 ----- -0.580 0.446 0.224 RESID 153 (N): -0.131 0.077 ----- 1.740 2.481 0.133 RESID 154 (M): -2.836 -0.045 ----- 0.202 -1.791 0.894 RESID 155 (H): 2.802 -0.182 ----- 0.009 0.079 0.011 RESID 156 (R): 1.301 -0.180 ----- -0.476 -0.060 0.169 RESID 157 (Y): 1.727 0.388 ----- -1.268 -3.056 0.175 RESID 158 (P): ----- -0.110 ----- 1.287 -1.094 ----- RESID 159 (N): -0.762 0.095 ----- -1.816 -0.447 0.101 RESID 160 (Q): -3.486 -0.272 ----- -0.119 -0.014 -0.330 RESID 161 (V): -2.473 0.547 ----- -2.512 0.759 0.125 RESID 162 (Y): -3.015 -0.025 ----- 0.797 0.772 -0.115 RESID 163 (Y): -8.342 -0.448 ----- -1.264 0.347 -0.087 RESID 165 (P): ----- 0.013 ----- -0.304 -0.028 ----- RESID 166 (M): 2.606 0.203 ----- 2.010 0.355 0.815 RESID 167 (D): 0.007 0.081 ----- -0.632 -3.708 0.368 RESID 168 (E): -2.018 0.483 ----- 0.613 -0.149 -0.215 RESID 170 (S): 1.257 0.053 ----- -0.624 0.289 0.577 RESID 172 (Q): -0.144 0.167 ----- 4.981 -1.741 0.671 RESID 173 (N): -2.222 -0.122 ----- 1.048 -0.478 -0.616 RESID 174 (N): -0.033 0.189 ----- 1.383 -0.250 0.152 RESID 175 (F): ----- ----- ----- ----- 1.512 ----- RESID 176 (V): -0.704 0.947 ----- 2.251 1.188 1.968 RESID 177 (H): -1.358 0.211 ----- 0.869 -1.466 0.196 RESID 178 (D): -0.661 -0.083 ----- 0.912 0.660 -0.164 RESID 179 (C): -1.408 0.496 ----- -3.651 14.896 0.581 RESID 180 (V): 4.738 0.094 ----- -0.178 0.285 0.681 RESID 181 (N): -2.860 -0.082 ----- 0.288 0.712 0.144 RESID 182 (I): -1.208 0.089 ----- -1.893 0.126 0.021 RESID 183 (T): 0.531 0.056 ----- 1.460 -0.607 0.011 RESID 184 (I): -0.421 -0.231 ----- 3.268 -1.192 0.576 RESID 185 (K): 1.768 0.234 ----- -0.247 -0.047 -0.422 RESID 186 (Q): -1.522 0.103 ----- -1.039 -0.098 0.028 RESID 187 (H): -1.940 0.175 ----- 0.105 1.857 0.825 RESID 188 (T): -1.451 0.420 ----- 0.469 0.256 0.055 RESID 189 (V): 3.029 0.058 ----- 0.001 -0.152 0.040 RESID 190 (T): 4.993 -0.050 ----- -0.890 0.574 0.804 RESID 191 (T): -4.931 0.252 ----- -3.055 0.889 0.091 RESID 192 (T): 5.246 -0.318 ----- 0.220 0.418 0.686 RESID 193 (T): -2.173 0.061 ----- -1.516 0.321 0.138 RESID 194 (K): 1.053 -0.049 ----- 0.947 -0.002 -0.119 RESID 195 (G): 0.119 ----- ----- 0.170 ----- 0.249 RESID 196 (E): -0.125 -0.388 ----- 0.796 -1.373 -0.730 RESID 197 (N): 0.469 -0.381 ----- -0.409 0.895 -0.141 RESID 198 (F): 0.321 0.506 ----- -0.168 -2.164 0.100 RESID 199 (T): 1.878 0.154 ----- -0.678 1.446 1.416 RESID 200 (E): -1.106 0.095 ----- 0.220 0.364 0.165 RESID 201 (T): 0.296 -0.317 ----- -0.133 0.278 -0.212 RESID 202 (D): -2.258 -0.003 ----- 0.464 0.847 -0.205 RESID 203 (V): 0.194 -0.326 ----- 1.692 0.115 0.422 RESID 204 (K): -1.576 -0.255 ----- -0.155 -0.703 -0.478 RESID 205 (M): 2.524 -0.275 ----- 1.433 -0.180 -0.086 RESID 206 (M): 0.509 -0.461 ----- 1.631 2.238 1.163 RESID 207 (E): -1.374 -0.222 ----- 1.244 -0.307 0.468 RESID 208 (R): -1.539 0.176 ----- -0.155 0.572 -0.344 RESID 209 (V): 0.159 0.030 ----- -0.042 0.641 0.877 RESID 210 (V): 5.917 -0.249 ----- 1.393 0.211 1.449 RESID 211 (E): 0.462 -0.234 ----- 1.094 0.184 0.283 RESID 212 (Q): -3.068 -0.460 ----- 0.646 -0.128 -0.772 RESID 213 (M): -0.602 0.007 ----- 0.370 1.870 0.263 RESID 214 (C): 0.536 0.250 ----- -2.213 16.175 1.371 RESID 215 (I): 3.129 -0.202 ----- 1.239 0.218 0.749 RESID 216 (T): 1.910 -0.071 ----- 0.328 -0.469 0.157 RESID 217 (Q): 2.195 -0.437 ----- 0.052 -0.202 0.999 RESID 218 (Y): -1.056 -1.046 ----- 0.061 -1.358 -0.249 RESID 219 (K): 3.084 -0.154 ----- 2.558 -0.027 -0.220 RESID 220 (R): ----- -0.026 ----- 0.416 -0.065 ----- RESID 221 (E): 2.028 -0.155 ----- -0.506 -0.543 0.366 RESID 222 (S): 0.854 0.008 ----- 0.483 -0.029 0.367 RESID 223 (Q): -0.211 0.555 ----- 0.498 0.066 0.059 RESID 224 (A): -0.324 0.099 ----- -0.108 0.070 0.147 RESID 225 (Y): -0.687 0.053 ----- 0.063 0.591 0.800 RESID 226 (Y): 0.929 0.409 ----- 1.138 1.153 -0.341 RESID 227 (Q): 0.515 -0.010 ----- 0.139 1.157 0.293 RESID 228 (R): 0.550 0.013 ----- 0.161 0.609 -0.119 RESID 229 (G): 2.645 ----- ----- 0.472 ----- 0.301 RESID 230 (S): -1.482 -0.374 ----- 0.278 -0.826 0.478 DATA CS_STAT_INFO N RMS: 2.439 ppm Count: 130 Average Difference: -0.516 +/- 2.393 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 149 Average Difference: 0.084 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 136 Average Difference: -0.241 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 2.328 ppm Count: 124 Average Difference: -0.017 +/- 2.337 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 130 Average Difference: -0.154 +/- 0.589 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 91 (Q): N 119.729 119.729 118.256 1.473 RESID 91 (Q): HA 4.407 4.407 5.067 -0.660 RESID 91 (Q): CA 55.969 55.969 55.192 0.777 RESID 91 (Q): CB 29.576 29.576 31.746 -2.170 RESID 91 (Q): H 8.267 8.267 9.627 -1.360 RESID 92 (G): N 110.081 110.081 107.958 2.123 RESID 92 (G): CA 45.115 45.115 46.059 -0.944 RESID 92 (G): H 8.515 8.515 8.678 -0.163 RESID 93 (G): N 108.748 108.748 107.464 1.284 RESID 93 (G): CA 45.228 45.228 45.130 0.098 RESID 93 (G): H 8.331 8.331 8.213 0.118 RESID 94 (G): N 108.857 108.857 107.655 1.202 RESID 94 (G): CA 45.172 45.172 44.362 0.810 RESID 94 (G): H 8.362 8.362 8.312 0.050 RESID 95 (T): N 113.538 113.538 112.031 1.507 RESID 95 (T): HA 4.282 4.282 4.585 -0.303 RESID 95 (T): CA 61.906 61.906 61.291 0.615 RESID 95 (T): CB 69.711 69.711 70.142 -0.431 RESID 95 (T): H 8.129 8.129 7.877 0.252 RESID 96 (H): N 121.027 121.027 118.997 2.030 RESID 96 (H): HA 4.713 4.713 5.015 -0.302 RESID 96 (H): CA 55.169 55.169 55.278 -0.109 RESID 96 (H): CB 29.575 29.575 32.286 -2.711 RESID 96 (H): H 8.497 8.497 8.990 -0.493 RESID 97 (S): N 117.031 117.031 116.367 0.664 RESID 97 (S): HA 4.405 4.405 4.645 -0.240 RESID 97 (S): CA 58.379 58.379 57.447 0.932 RESID 97 (S): CB 63.535 63.535 65.311 -1.776 RESID 97 (S): H 8.275 8.275 8.512 -0.237 RESID 98 (Q): N 122.084 122.084 121.029 1.055 RESID 98 (Q): HA 4.279 4.279 4.716 -0.437 RESID 98 (Q): CA 55.970 55.970 55.509 0.461 RESID 98 (Q): CB 29.157 29.157 30.314 -1.157 RESID 98 (Q): H 8.462 8.462 8.416 0.046 RESID 99 (W): N 121.630 121.630 126.293 -4.663 RESID 99 (W): HA 4.676 4.676 4.814 -0.138 RESID 99 (W): CA 57.046 57.046 57.178 -0.132 RESID 99 (W): CB 29.440 29.440 30.355 -0.915 RESID 99 (W): H 8.086 8.086 8.598 -0.512 RESID 100 (N): N 120.591 120.591 120.828 -0.237 RESID 100 (N): HA 4.602 4.602 4.208 0.394 RESID 100 (N): CA 52.675 52.675 51.298 1.377 RESID 100 (N): CB 38.781 38.781 40.663 -1.882 RESID 100 (N): H 8.095 8.095 7.738 0.357 RESID 101 (K): N 122.656 122.656 120.245 2.411 RESID 101 (K): HA 4.435 4.435 4.069 0.366 RESID 101 (K): CA 54.139 54.139 54.499 -0.360 RESID 101 (K): CB 32.474 32.474 32.126 0.348 RESID 101 (K): H 7.985 7.985 7.967 0.018 RESID 102 (P): HA 4.425 4.425 4.345 0.080 RESID 102 (P): CA 63.065 63.065 63.247 -0.182 RESID 102 (P): CB 32.056 32.056 32.152 -0.096 RESID 103 (S): N 116.881 116.881 115.259 1.622 RESID 103 (S): HA 4.430 4.430 4.260 0.170 RESID 103 (S): CA 57.973 57.973 58.855 -0.881 RESID 103 (S): CB 63.669 63.669 63.264 0.404 RESID 103 (S): H 8.420 8.420 7.996 0.424 RESID 104 (K): N 124.163 124.163 119.782 4.381 RESID 104 (K): HA 4.620 4.620 4.713 -0.093 RESID 104 (K): CA 54.160 54.160 54.843 -0.683 RESID 104 (K): CB 32.606 32.606 32.995 -0.389 RESID 104 (K): H 8.321 8.321 8.183 0.138 RESID 105 (P): HA 4.412 4.412 4.534 -0.122 RESID 105 (P): CA 63.012 63.012 62.694 0.318 RESID 105 (P): CB 32.152 32.152 32.600 -0.448 RESID 106 (K): N 122.072 122.072 120.909 1.163 RESID 106 (K): HA 4.338 4.338 4.421 -0.083 RESID 106 (K): CA 56.299 56.299 56.004 0.295 RESID 106 (K): CB 32.928 32.928 32.926 0.002 RESID 106 (K): H 8.516 8.516 8.223 0.293 RESID 107 (T): N 115.252 115.252 114.882 0.370 RESID 107 (T): HA 4.323 4.323 4.531 -0.208 RESID 107 (T): CA 61.523 61.523 61.696 -0.173 RESID 107 (T): CB 69.778 69.778 69.688 0.090 RESID 107 (T): H 8.133 8.133 8.310 -0.177 RESID 108 (N): N 121.344 121.344 121.500 -0.156 RESID 108 (N): HA 4.712 4.712 4.980 -0.268 RESID 108 (N): CA 53.019 53.019 52.892 0.127 RESID 108 (N): CB 38.728 38.728 39.715 -0.987 RESID 108 (N): H 8.537 8.537 8.528 0.009 RESID 109 (M): N 121.309 121.309 118.564 2.745 RESID 109 (M): HA 4.437 4.437 4.699 -0.262 RESID 109 (M): CA 55.446 55.446 54.992 0.454 RESID 109 (M): CB 32.809 32.809 34.956 -2.147 RESID 109 (M): H 8.346 8.346 8.224 0.122 RESID 110 (K): N 122.292 122.292 120.137 2.155 RESID 110 (K): HA 4.237 4.237 4.363 -0.126 RESID 110 (K): CA 56.394 56.394 55.528 0.866 RESID 110 (K): CB 32.923 32.923 35.222 -2.300 RESID 110 (K): H 8.300 8.300 8.163 0.137 RESID 111 (H): N 120.193 120.193 119.834 0.359 RESID 111 (H): HA 4.642 4.642 4.857 -0.215 RESID 111 (H): CA 55.391 55.391 55.793 -0.402 RESID 111 (H): CB 29.501 29.501 31.402 -1.901 RESID 111 (H): H 8.406 8.406 8.397 0.009 RESID 112 (M): N 122.529 122.529 123.759 -1.230 RESID 112 (M): HA 4.464 4.464 4.656 -0.192 RESID 112 (M): CA 55.125 55.125 55.232 -0.107 RESID 112 (M): CB 32.930 32.930 33.448 -0.518 RESID 112 (M): H 8.326 8.326 8.584 -0.258 RESID 113 (A): N 125.642 125.642 124.715 0.927 RESID 113 (A): HA 4.315 4.315 4.569 -0.254 RESID 113 (A): CA 52.521 52.521 52.271 0.250 RESID 113 (A): CB 19.181 19.181 19.447 -0.266 RESID 113 (A): H 8.370 8.370 8.274 0.096 RESID 114 (G): N 108.473 108.473 109.363 -0.890 RESID 114 (G): CA 45.175 45.175 45.414 -0.239 RESID 114 (G): H 8.373 8.373 8.572 -0.199 RESID 115 (A): N 123.872 123.872 124.035 -0.163 RESID 115 (A): HA 4.316 4.316 4.954 -0.638 RESID 115 (A): CA 52.496 52.496 52.166 0.330 RESID 115 (A): CB 19.181 19.181 19.355 -0.174 RESID 115 (A): H 8.134 8.134 7.982 0.152 RESID 116 (A): N 123.172 123.172 124.610 -1.438 RESID 116 (A): HA 4.287 4.287 4.802 -0.515 RESID 116 (A): CA 52.464 52.464 52.114 0.350 RESID 116 (A): CB 19.180 19.180 20.236 -1.056 RESID 116 (A): H 8.268 8.268 8.320 -0.052 RESID 117 (A): N 123.253 123.253 122.578 0.675 RESID 117 (A): HA 4.277 4.277 5.367 -1.090 RESID 117 (A): CA 52.383 52.383 52.078 0.305 RESID 117 (A): CB 19.156 19.156 20.487 -1.331 RESID 117 (A): H 8.169 8.169 10.491 -2.322 RESID 118 (A): N 123.225 123.225 121.255 1.970 RESID 118 (A): HA 4.282 4.282 5.277 -0.995 RESID 118 (A): CA 52.469 52.469 52.047 0.423 RESID 118 (A): CB 19.129 19.129 20.742 -1.613 RESID 118 (A): H 8.204 8.204 10.268 -2.064 RESID 119 (G): N 107.906 107.906 106.906 1.000 RESID 119 (G): CA 45.089 45.089 45.175 -0.086 RESID 119 (G): H 8.271 8.271 8.438 -0.167 RESID 120 (A): N 123.540 123.540 125.744 -2.204 RESID 120 (A): HA 4.339 4.339 4.366 -0.027 RESID 120 (A): CA 52.282 52.282 52.703 -0.421 RESID 120 (A): CB 19.432 19.432 18.980 0.452 RESID 120 (A): H 8.039 8.039 7.905 0.134 RESID 121 (V): N 119.579 119.579 116.073 3.506 RESID 121 (V): HA 4.117 4.117 3.730 0.387 RESID 121 (V): CA 62.142 62.142 63.102 -0.960 RESID 121 (V): CB 32.673 32.673 29.819 2.854 RESID 121 (V): H 8.109 8.109 8.683 -0.574 RESID 122 (V): N 124.655 124.655 121.166 3.489 RESID 122 (V): HA 4.081 4.081 3.976 0.105 RESID 122 (V): CA 62.430 62.430 63.474 -1.044 RESID 122 (V): CB 32.675 32.675 32.388 0.287 RESID 122 (V): H 8.262 8.262 7.492 0.770 RESID 123 (G): N 113.165 113.165 112.505 0.660 RESID 123 (G): CA 45.264 45.264 45.352 -0.088 RESID 123 (G): H 8.528 8.528 8.854 -0.326 RESID 124 (G): N 108.440 108.440 106.399 2.041 RESID 124 (G): CA 45.264 45.264 45.026 0.238 RESID 124 (G): H 8.245 8.245 8.437 -0.192 RESID 125 (L): N 121.679 121.679 121.377 0.302 RESID 125 (L): HA 4.340 4.340 4.065 0.275 RESID 125 (L): CA 54.808 54.808 56.279 -1.471 RESID 125 (L): CB 42.417 42.417 42.303 0.113 RESID 125 (L): H 8.233 8.233 7.489 0.744 RESID 126 (G): N 109.818 109.818 106.499 3.319 RESID 126 (G): CA 46.266 46.266 45.761 0.505 RESID 126 (G): H 8.511 8.511 8.301 0.210 RESID 127 (G): N 109.485 109.485 109.664 -0.179 RESID 127 (G): CA 45.029 45.029 45.029 -0.000 RESID 127 (G): H 8.374 8.374 7.893 0.481 RESID 128 (Y): N 117.683 117.683 120.085 -2.402 RESID 128 (Y): HA 4.501 4.501 4.381 0.120 RESID 128 (Y): CA 58.050 58.050 58.221 -0.171 RESID 128 (Y): CB 40.362 40.362 38.615 1.747 RESID 128 (Y): H 7.746 7.746 7.981 -0.235 RESID 129 (M): N 120.902 120.902 117.665 3.237 RESID 129 (M): HA 4.534 4.534 4.834 -0.300 RESID 129 (M): CA 53.516 53.516 53.782 -0.266 RESID 129 (M): CB 34.851 34.851 36.857 -2.006 RESID 129 (M): H 9.005 9.005 8.850 0.155 RESID 130 (L): N 121.514 121.514 116.348 5.166 RESID 130 (L): HA 4.464 4.464 5.097 -0.633 RESID 130 (L): CA 53.359 53.359 52.924 0.435 RESID 130 (L): CB 43.482 43.482 45.993 -2.511 RESID 130 (L): H 8.034 8.034 8.143 -0.109 RESID 131 (G): N 114.895 114.895 107.883 7.012 RESID 131 (G): CA 44.698 44.698 44.781 -0.083 RESID 131 (G): H 9.375 9.375 8.757 0.618 RESID 132 (S): N 113.692 113.692 117.781 -4.089 RESID 132 (S): HA 4.429 4.429 4.336 0.093 RESID 132 (S): CA 58.191 58.191 59.305 -1.114 RESID 132 (S): CB 63.938 63.938 63.406 0.533 RESID 132 (S): H 8.345 8.345 8.279 0.066 RESID 133 (A): N 125.505 125.505 122.170 3.335 RESID 133 (A): HA 4.437 4.437 4.648 -0.211 RESID 133 (A): CA 52.936 52.936 51.667 1.268 RESID 133 (A): CB 18.412 18.412 21.125 -2.713 RESID 133 (A): H 8.735 8.735 8.068 0.667 RESID 134 (M): N 120.707 120.707 119.833 0.874 RESID 134 (M): HA 4.756 4.756 4.887 -0.131 RESID 134 (M): CA 54.242 54.242 54.831 -0.589 RESID 134 (M): CB 36.727 36.727 35.299 1.428 RESID 134 (M): H 8.686 8.686 8.412 0.274 RESID 135 (S): N 116.235 116.235 116.391 -0.156 RESID 135 (S): HA 4.375 4.375 4.490 -0.115 RESID 135 (S): CA 58.410 58.410 58.147 0.263 RESID 135 (S): CB 63.016 63.016 63.660 -0.644 RESID 135 (S): H 8.397 8.397 8.343 0.054 RESID 136 (R): N 126.632 126.632 122.245 4.387 RESID 136 (R): HA 4.406 4.406 4.756 -0.350 RESID 136 (R): CA 54.783 54.783 52.555 2.228 RESID 136 (R): CB 29.040 29.040 29.037 0.003 RESID 136 (R): H 8.668 8.668 8.663 0.005 RESID 137 (P): HA 4.422 4.422 4.521 -0.099 RESID 137 (P): CA 62.327 62.327 62.549 -0.222 RESID 137 (P): CB 32.269 32.269 32.373 -0.103 RESID 138 (I): N 122.521 122.521 120.535 1.986 RESID 138 (I): HA 4.148 4.148 4.018 0.130 RESID 138 (I): CA 60.916 60.916 60.637 0.279 RESID 138 (I): CB 36.234 36.234 38.469 -2.235 RESID 138 (I): H 8.603 8.603 8.050 0.553 RESID 139 (I): N 126.683 126.683 125.945 0.738 RESID 139 (I): HA 3.927 3.927 3.740 0.187 RESID 139 (I): CA 58.700 58.700 58.488 0.212 RESID 139 (I): CB 39.345 39.345 41.051 -1.706 RESID 139 (I): H 6.514 6.514 7.947 -1.433 RESID 140 (H): N 121.997 121.997 122.658 -0.661 RESID 140 (H): HA 4.918 4.918 4.753 0.165 RESID 140 (H): CA 54.065 54.065 54.469 -0.404 RESID 140 (H): CB 29.466 29.466 27.648 1.818 RESID 140 (H): H 8.203 8.203 7.346 0.857 RESID 141 (F): N 124.334 124.334 124.854 -0.520 RESID 141 (F): HA 4.348 4.348 4.403 -0.055 RESID 141 (F): CA 59.251 59.251 59.469 -0.218 RESID 141 (F): CB 41.448 41.448 40.136 1.312 RESID 141 (F): H 10.160 10.160 9.189 0.971 RESID 142 (G): N 108.368 108.368 105.438 2.930 RESID 142 (G): CA 45.516 45.516 46.108 -0.592 RESID 142 (G): H 8.984 8.984 7.726 1.258 RESID 143 (S): N 111.819 111.819 116.013 -4.194 RESID 143 (S): HA 4.810 4.810 4.620 0.190 RESID 143 (S): CA 56.498 56.498 56.256 0.242 RESID 143 (S): CB 65.964 65.964 65.095 0.869 RESID 143 (S): H 7.334 7.334 7.517 -0.183 RESID 144 (D): N 124.249 124.249 122.549 1.700 RESID 144 (D): HA 4.500 4.500 4.397 0.103 RESID 144 (D): CA 57.493 57.493 57.471 0.022 RESID 144 (D): CB 40.664 40.664 40.601 0.063 RESID 144 (D): H 9.014 9.014 8.734 0.280 RESID 145 (Y): N 118.991 118.991 115.343 3.648 RESID 145 (Y): HA 4.196 4.196 4.523 -0.327 RESID 145 (Y): CA 61.351 61.351 59.842 1.509 RESID 145 (Y): CB 38.075 38.075 37.420 0.655 RESID 145 (Y): H 8.551 8.551 7.558 0.993 RESID 146 (E): N 119.217 119.217 120.721 -1.504 RESID 146 (E): HA 3.563 3.563 4.527 -0.964 RESID 146 (E): CA 59.921 59.921 59.477 0.445 RESID 146 (E): CB 30.297 30.297 29.648 0.649 RESID 146 (E): H 7.741 7.741 7.599 0.142 RESID 147 (D): N 119.565 119.565 119.464 0.101 RESID 147 (D): HA 4.498 4.498 4.739 -0.241 RESID 147 (D): CA 58.185 58.185 57.187 0.998 RESID 147 (D): CB 40.598 40.598 40.686 -0.088 RESID 147 (D): H 8.139 8.139 8.405 -0.266 RESID 148 (R): N 120.296 120.296 119.138 1.158 RESID 148 (R): HA 4.004 4.004 4.191 -0.187 RESID 148 (R): CA 59.393 59.393 59.098 0.295 RESID 148 (R): CB 29.910 29.910 30.125 -0.215 RESID 148 (R): H 8.181 8.181 7.909 0.272 RESID 149 (Y): N 121.152 121.152 119.489 1.663 RESID 149 (Y): HA 3.819 3.819 4.341 -0.522 RESID 149 (Y): CA 62.195 62.195 59.158 3.037 RESID 149 (Y): CB 37.808 37.808 37.972 -0.164 RESID 149 (Y): H 8.333 8.333 7.502 0.831 RESID 150 (Y): N 120.365 120.365 121.339 -0.974 RESID 150 (Y): HA 4.122 4.122 3.536 0.586 RESID 150 (Y): CA 62.969 62.969 60.647 2.322 RESID 150 (Y): CB 38.207 38.207 37.911 0.296 RESID 150 (Y): H 8.942 8.942 8.020 0.922 RESID 151 (R): N 117.982 117.982 116.567 1.415 RESID 151 (R): HA 3.938 3.938 3.479 0.459 RESID 151 (R): CA 59.940 59.940 58.328 1.612 RESID 151 (R): CB 29.731 29.731 29.757 -0.026 RESID 151 (R): H 7.938 7.938 7.376 0.562 RESID 152 (E): N 116.389 116.389 118.729 -2.340 RESID 152 (E): HA 4.059 4.059 4.045 0.014 RESID 152 (E): CA 57.990 57.990 58.989 -0.999 RESID 152 (E): CB 29.915 29.915 29.550 0.365 RESID 152 (E): H 8.068 8.068 7.791 0.277 RESID 153 (N): N 114.690 114.690 116.086 -1.396 RESID 153 (N): HA 4.406 4.406 4.419 -0.013 RESID 153 (N): CA 54.814 54.814 53.719 1.095 RESID 153 (N): CB 41.178 41.178 37.975 3.203 RESID 153 (N): H 7.525 7.525 7.512 0.013 RESID 154 (M): N 119.058 119.058 121.481 -2.423 RESID 154 (M): HA 3.417 3.417 3.660 -0.243 RESID 154 (M): CA 59.193 59.193 58.638 0.555 RESID 154 (M): CB 30.258 30.258 31.838 -1.580 RESID 154 (M): H 7.993 7.993 7.320 0.673 RESID 155 (H): N 116.083 116.083 117.702 -1.619 RESID 155 (H): HA 4.208 4.208 4.296 -0.088 RESID 155 (H): CA 57.382 57.382 59.125 -1.743 RESID 155 (H): CB 28.955 28.955 29.817 -0.862 RESID 155 (H): H 7.988 7.988 7.650 0.338 RESID 156 (R): N 118.993 118.993 116.484 2.509 RESID 156 (R): HA 4.133 4.133 4.270 -0.137 RESID 156 (R): CA 56.135 56.135 57.130 -0.996 RESID 156 (R): CB 30.521 30.521 30.754 -0.233 RESID 156 (R): H 7.488 7.488 7.328 0.160 RESID 157 (Y): N 121.321 121.321 118.224 3.097 RESID 157 (Y): HA 4.991 4.991 4.795 0.196 RESID 157 (Y): CA 52.644 52.644 53.877 -1.234 RESID 157 (Y): CB 34.873 34.873 37.722 -2.849 RESID 157 (Y): H 7.433 7.433 7.269 0.164 RESID 158 (P): HA 4.338 4.338 4.434 -0.096 RESID 158 (P): CA 63.651 63.651 62.678 0.973 RESID 158 (P): CB 32.005 32.005 33.023 -1.018 RESID 159 (N): N 116.696 116.696 116.656 0.040 RESID 159 (N): HA 4.690 4.690 4.615 0.075 RESID 159 (N): CA 51.997 51.997 53.320 -1.323 RESID 159 (N): CB 38.375 38.375 39.177 -0.802 RESID 159 (N): H 8.673 8.673 8.578 0.095 RESID 160 (Q): N 114.313 114.313 117.613 -3.300 RESID 160 (Q): HA 4.523 4.523 4.631 -0.108 RESID 160 (Q): CA 54.286 54.286 54.782 -0.496 RESID 160 (Q): CB 32.975 32.975 32.520 0.455 RESID 160 (Q): H 7.319 7.319 7.713 -0.394 RESID 161 (V): N 112.569 112.569 115.024 -2.455 RESID 161 (V): HA 4.927 4.927 4.529 0.399 RESID 161 (V): CA 58.651 58.651 60.013 -1.362 RESID 161 (V): CB 33.812 33.812 35.051 -1.239 RESID 161 (V): H 8.477 8.477 8.076 0.401 RESID 162 (Y): N 121.525 121.525 123.950 -2.425 RESID 162 (Y): HA 5.507 5.507 5.307 0.200 RESID 162 (Y): CA 57.133 57.133 55.816 1.317 RESID 162 (Y): CB 41.970 41.970 42.078 -0.108 RESID 162 (Y): H 8.490 8.490 8.542 -0.052 RESID 163 (Y): N 111.081 111.081 119.592 -8.511 RESID 163 (Y): HA 4.758 4.758 5.108 -0.350 RESID 163 (Y): CA 55.367 55.367 56.770 -1.403 RESID 163 (Y): CB 40.401 40.401 40.143 0.258 RESID 163 (Y): H 8.593 8.593 8.633 -0.040 RESID 165 (P): HA 4.490 4.490 4.632 -0.142 RESID 165 (P): CA 62.967 62.967 63.038 -0.071 RESID 165 (P): CB 32.372 32.372 32.725 -0.353 RESID 166 (M): N 121.408 121.408 120.632 0.776 RESID 166 (M): HA 4.438 4.438 4.117 0.321 RESID 166 (M): CA 57.081 57.081 54.779 2.302 RESID 166 (M): CB 32.165 32.165 31.266 0.899 RESID 166 (M): H 9.013 9.013 8.138 0.875 RESID 167 (D): N 119.933 119.933 122.055 -2.122 RESID 167 (D): HA 4.754 4.754 4.895 -0.141 RESID 167 (D): CA 52.485 52.485 53.808 -1.323 RESID 167 (D): CB 38.802 38.802 41.157 -2.355 RESID 167 (D): H 8.176 8.176 8.217 -0.041 RESID 168 (E): N 116.934 116.934 117.497 -0.563 RESID 168 (E): HA 4.308 4.308 4.157 0.151 RESID 168 (E): CA 58.638 58.638 57.315 1.323 RESID 168 (E): CB 29.185 29.185 30.732 -1.547 RESID 168 (E): H 8.332 8.332 8.447 -0.115 RESID 170 (S): N 116.603 116.603 116.538 0.065 RESID 170 (S): HA 4.374 4.374 4.389 -0.015 RESID 170 (S): CA 58.475 58.475 56.902 1.573 RESID 170 (S): CB 63.677 63.677 61.900 1.777 RESID 170 (S): H 8.560 8.560 8.629 -0.069 RESID 172 (Q): N 120.404 120.404 119.238 1.166 RESID 172 (Q): HA 4.750 4.750 4.536 0.214 RESID 172 (Q): CA 59.899 59.899 55.156 4.743 RESID 172 (Q): CB 29.023 29.023 30.754 -1.731 RESID 172 (Q): H 8.635 8.635 7.799 0.836 RESID 173 (N): N 116.470 116.470 119.215 -2.745 RESID 173 (N): HA 4.237 4.237 4.186 0.051 RESID 173 (N): CA 56.470 56.470 55.715 0.755 RESID 173 (N): CB 37.812 37.812 38.317 -0.505 RESID 173 (N): H 8.352 8.352 9.057 -0.705 RESID 174 (N): N 118.500 118.500 117.918 0.582 RESID 174 (N): HA 4.534 4.534 4.461 0.073 RESID 174 (N): CA 55.905 55.905 55.941 -0.036 RESID 174 (N): CB 37.760 37.760 37.958 -0.198 RESID 174 (N): H 8.602 8.602 8.553 0.049 RESID 175 (F): CB 39.641 39.641 38.263 1.379 RESID 176 (V): N 120.134 120.134 120.503 -0.369 RESID 176 (V): HA 3.564 3.564 2.647 0.917 RESID 176 (V): CA 67.737 67.737 65.567 2.170 RESID 176 (V): CB 31.951 31.951 30.193 1.758 RESID 176 (V): H 9.002 9.002 7.296 1.706 RESID 177 (H): N 117.217 117.217 118.256 -1.039 RESID 177 (H): HA 4.304 4.304 4.201 0.103 RESID 177 (H): CA 59.781 59.781 60.093 -0.312 RESID 177 (H): CB 28.264 28.264 29.775 -1.511 RESID 177 (H): H 8.330 8.330 7.733 0.597 RESID 178 (D): N 118.497 118.497 119.351 -0.854 RESID 178 (D): HA 4.500 4.500 4.650 -0.150 RESID 178 (D): CA 57.423 57.423 56.252 1.171 RESID 178 (D): CB 41.792 41.792 41.625 0.167 RESID 178 (D): H 7.696 7.696 7.798 -0.102 RESID 179 (C): N 119.012 119.012 120.649 -1.637 RESID 179 (C): HA 4.753 4.753 4.297 0.456 RESID 179 (C): CA 58.466 58.466 62.326 -3.860 RESID 179 (C): CB 40.758 40.758 25.633 15.125 RESID 179 (C): H 8.037 8.037 7.584 0.453 RESID 180 (V): N 125.063 125.063 120.650 4.413 RESID 180 (V): HA 3.667 3.667 3.567 0.100 RESID 180 (V): CA 66.293 66.293 67.114 -0.821 RESID 180 (V): CB 32.028 32.028 31.852 0.176 RESID 180 (V): H 9.212 9.212 8.641 0.571 RESID 181 (N): N 116.153 116.153 118.762 -2.609 RESID 181 (N): HA 4.311 4.311 4.469 -0.158 RESID 181 (N): CA 56.622 56.622 56.227 0.396 RESID 181 (N): CB 38.749 38.749 38.191 0.558 RESID 181 (N): H 7.626 7.626 7.423 0.203 RESID 182 (I): N 118.637 118.637 119.932 -1.295 RESID 182 (I): HA 3.787 3.787 3.764 0.023 RESID 182 (I): CA 62.078 62.078 63.955 -1.877 RESID 182 (I): CB 36.535 36.535 36.477 0.058 RESID 182 (I): H 8.610 8.610 8.698 -0.088 RESID 183 (T): N 118.229 118.229 117.806 0.423 RESID 183 (T): HA 4.097 4.097 4.040 0.057 RESID 183 (T): CA 68.834 68.834 67.313 1.521 RESID 183 (T): CB 68.258 68.258 68.761 -0.503 RESID 183 (T): H 8.140 8.140 8.178 -0.038 RESID 184 (I): N 120.906 120.906 121.668 -0.762 RESID 184 (I): HA 3.666 3.666 3.870 -0.204 RESID 184 (I): CA 66.259 66.259 63.901 2.358 RESID 184 (I): CB 36.824 36.824 37.898 -1.074 RESID 184 (I): H 8.450 8.450 7.809 0.641 RESID 185 (K): N 123.208 123.208 121.257 1.951 RESID 185 (K): HA 4.067 4.067 3.837 0.230 RESID 185 (K): CA 59.987 59.987 60.239 -0.252 RESID 185 (K): CB 32.119 32.119 32.179 -0.061 RESID 185 (K): H 8.067 8.067 8.395 -0.328 RESID 186 (Q): N 116.879 116.879 117.861 -0.982 RESID 186 (Q): HA 4.059 4.059 4.004 0.055 RESID 186 (Q): CA 58.010 58.010 58.793 -0.783 RESID 186 (Q): CB 27.982 27.982 28.274 -0.292 RESID 186 (Q): H 8.493 8.493 8.324 0.169 RESID 187 (H): N 119.676 119.676 120.871 -1.195 RESID 187 (H): HA 4.579 4.579 4.423 0.156 RESID 187 (H): CA 59.465 59.465 59.292 0.173 RESID 187 (H): CB 31.628 31.628 29.795 1.833 RESID 187 (H): H 8.435 8.435 7.701 0.734 RESID 188 (T): N 114.500 114.500 116.200 -1.700 RESID 188 (T): HA 4.090 4.090 3.787 0.303 RESID 188 (T): CA 66.210 66.210 65.258 0.952 RESID 188 (T): CB 68.800 68.800 68.429 0.371 RESID 188 (T): H 8.440 8.440 8.460 -0.020 RESID 189 (V): N 122.934 122.934 120.054 2.880 RESID 189 (V): HA 3.838 3.838 3.834 0.004 RESID 189 (V): CA 65.832 65.832 65.694 0.138 RESID 189 (V): CB 31.897 31.897 31.574 0.323 RESID 189 (V): H 8.057 8.057 8.067 -0.010 RESID 190 (T): N 115.101 115.101 112.180 2.921 RESID 190 (T): HA 4.140 4.140 4.158 -0.018 RESID 190 (T): CA 64.907 64.907 66.048 -1.141 RESID 190 (T): CB 69.041 69.041 68.277 0.764 RESID 190 (T): H 8.131 8.131 7.564 0.567 RESID 191 (T): N 114.546 114.546 119.514 -4.968 RESID 191 (T): HA 4.092 4.092 3.850 0.242 RESID 191 (T): CA 64.801 64.801 67.445 -2.644 RESID 191 (T): CB 69.145 69.145 68.129 1.016 RESID 191 (T): H 8.011 8.011 7.678 0.333 RESID 192 (T): N 117.876 117.876 112.508 5.368 RESID 192 (T): HA 4.373 4.373 4.663 -0.290 RESID 192 (T): CA 64.935 64.935 64.780 0.155 RESID 192 (T): CB 69.043 69.043 68.627 0.416 RESID 192 (T): H 8.224 8.224 7.515 0.709 RESID 193 (T): N 116.232 116.232 117.666 -1.434 RESID 193 (T): HA 4.204 4.204 4.107 0.097 RESID 193 (T): CA 64.311 64.311 65.306 -0.995 RESID 193 (T): CB 68.981 68.981 68.752 0.229 RESID 193 (T): H 7.805 7.805 7.613 0.192 RESID 194 (K): N 119.843 119.843 118.745 1.098 RESID 194 (K): HA 4.384 4.384 4.420 -0.036 RESID 194 (K): CA 56.220 56.220 55.084 1.136 RESID 194 (K): CB 32.527 32.527 32.219 0.308 RESID 194 (K): H 7.504 7.504 7.575 -0.071 RESID 195 (G): N 107.946 107.946 107.885 0.061 RESID 195 (G): CA 45.431 45.431 45.307 0.124 RESID 195 (G): H 7.924 7.924 7.719 0.205 RESID 196 (E): N 120.063 120.063 120.348 -0.285 RESID 196 (E): HA 4.255 4.255 4.636 -0.381 RESID 196 (E): CA 55.597 55.597 54.951 0.646 RESID 196 (E): CB 31.073 31.073 32.272 -1.199 RESID 196 (E): H 7.465 7.465 8.143 -0.678 RESID 197 (N): N 119.350 119.350 119.118 0.232 RESID 197 (N): HA 4.657 4.657 5.072 -0.415 RESID 197 (N): CA 52.673 52.673 53.073 -0.400 RESID 197 (N): CB 40.827 40.827 40.400 0.427 RESID 197 (N): H 8.458 8.458 8.482 -0.024 RESID 198 (F): N 121.688 121.688 120.946 0.742 RESID 198 (F): HA 5.317 5.317 4.976 0.341 RESID 198 (F): CA 56.571 56.571 56.168 0.403 RESID 198 (F): CB 40.093 40.093 42.525 -2.432 RESID 198 (F): H 8.709 8.709 8.795 -0.086 RESID 199 (T): N 115.904 115.904 115.965 -0.061 RESID 199 (T): HA 4.624 4.624 4.592 0.032 RESID 199 (T): CA 60.343 60.343 61.292 -0.949 RESID 199 (T): CB 72.033 72.033 70.293 1.740 RESID 199 (T): H 9.547 9.547 9.086 0.461 RESID 200 (E): N 119.988 119.988 120.519 -0.531 RESID 200 (E): HA 4.067 4.067 4.059 0.008 RESID 200 (E): CA 60.027 60.027 59.808 0.219 RESID 200 (E): CB 28.976 28.976 28.700 0.276 RESID 200 (E): H 9.132 9.132 9.034 0.098 RESID 201 (T): N 116.221 116.221 116.086 0.135 RESID 201 (T): HA 3.796 3.796 4.124 -0.328 RESID 201 (T): CA 66.781 66.781 66.332 0.449 RESID 201 (T): CB 68.581 68.581 68.105 0.476 RESID 201 (T): H 7.934 7.934 8.233 -0.299 RESID 202 (D): N 120.001 120.001 122.896 -2.895 RESID 202 (D): HA 4.598 4.598 4.580 0.018 RESID 202 (D): CA 57.984 57.984 58.240 -0.256 RESID 202 (D): CB 41.756 41.756 40.961 0.795 RESID 202 (D): H 7.503 7.503 8.121 -0.618 RESID 203 (V): N 119.529 119.529 119.719 -0.190 RESID 203 (V): HA 3.279 3.279 3.669 -0.390 RESID 203 (V): CA 67.817 67.817 66.588 1.228 RESID 203 (V): CB 31.528 31.528 31.661 -0.133 RESID 203 (V): H 8.209 8.209 7.743 0.466 RESID 204 (K): N 119.051 119.051 120.274 -1.223 RESID 204 (K): HA 4.082 4.082 4.201 -0.119 RESID 204 (K): CA 59.268 59.268 59.399 -0.131 RESID 204 (K): CB 31.979 31.979 32.770 -0.791 RESID 204 (K): H 7.714 7.714 8.220 -0.506 RESID 205 (M): N 118.581 118.581 116.519 2.062 RESID 205 (M): HA 4.167 4.167 4.418 -0.251 RESID 205 (M): CA 59.984 59.984 58.809 1.175 RESID 205 (M): CB 32.933 32.933 32.844 0.089 RESID 205 (M): H 8.182 8.182 8.280 -0.098 RESID 206 (M): N 118.259 118.259 118.165 0.094 RESID 206 (M): HA 3.561 3.561 4.067 -0.506 RESID 206 (M): CA 59.967 59.967 58.465 1.502 RESID 206 (M): CB 33.824 33.824 31.637 2.187 RESID 206 (M): H 8.691 8.691 7.920 0.770 RESID 207 (E): N 118.878 118.878 120.443 -1.565 RESID 207 (E): HA 3.658 3.658 3.886 -0.228 RESID 207 (E): CA 60.702 60.702 59.624 1.077 RESID 207 (E): CB 29.000 29.000 29.293 -0.293 RESID 207 (E): H 8.544 8.544 8.062 0.482 RESID 208 (R): N 116.694 116.694 117.632 -0.938 RESID 208 (R): HA 4.228 4.228 4.035 0.193 RESID 208 (R): CA 58.554 58.554 59.029 -0.475 RESID 208 (R): CB 30.136 30.136 29.804 0.332 RESID 208 (R): H 7.289 7.289 7.754 -0.465 RESID 209 (V): N 119.035 119.035 116.570 2.465 RESID 209 (V): HA 3.837 3.837 4.037 -0.200 RESID 209 (V): CA 65.766 65.766 65.473 0.293 RESID 209 (V): CB 32.213 32.213 31.541 0.672 RESID 209 (V): H 8.279 8.279 7.358 0.921 RESID 210 (V): N 121.668 121.668 116.698 4.970 RESID 210 (V): HA 3.597 3.597 3.817 -0.220 RESID 210 (V): CA 66.639 66.639 65.629 1.010 RESID 210 (V): CB 31.097 31.097 30.518 0.579 RESID 210 (V): H 9.183 9.183 7.810 1.373 RESID 211 (E): N 120.770 120.770 121.095 -0.325 RESID 211 (E): HA 3.603 3.603 3.846 -0.243 RESID 211 (E): CA 61.132 61.132 60.322 0.810 RESID 211 (E): CB 29.153 29.153 29.104 0.049 RESID 211 (E): H 8.041 8.041 7.728 0.313 RESID 212 (Q): N 114.580 114.580 117.176 -2.596 RESID 212 (Q): HA 3.662 3.662 4.133 -0.471 RESID 212 (Q): CA 58.509 58.509 57.620 0.889 RESID 212 (Q): CB 27.824 27.824 28.174 -0.350 RESID 212 (Q): H 7.096 7.096 7.635 -0.539 RESID 213 (M): N 119.748 119.748 121.551 -1.803 RESID 213 (M): HA 4.167 4.167 4.239 -0.072 RESID 213 (M): CA 59.928 59.928 59.097 0.831 RESID 213 (M): CB 34.529 34.529 32.703 1.826 RESID 213 (M): H 8.145 8.145 7.776 0.369 RESID 214 (C): N 119.538 119.538 119.477 0.061 RESID 214 (C): HA 4.427 4.427 4.227 0.200 RESID 214 (C): CA 59.838 59.838 62.381 -2.543 RESID 214 (C): CB 41.798 41.798 25.652 16.146 RESID 214 (C): H 9.275 9.275 8.335 0.940 RESID 215 (I): N 123.982 123.982 121.077 2.905 RESID 215 (I): HA 3.579 3.579 3.796 -0.217 RESID 215 (I): CA 66.649 66.649 65.597 1.052 RESID 215 (I): CB 38.152 38.152 37.881 0.271 RESID 215 (I): H 8.434 8.434 8.192 0.242 RESID 216 (T): N 118.728 118.728 116.231 2.497 RESID 216 (T): HA 3.835 3.835 3.978 -0.143 RESID 216 (T): CA 67.425 67.425 66.997 0.428 RESID 216 (T): CB 68.035 68.035 68.257 -0.222 RESID 216 (T): H 8.097 8.097 8.184 -0.087 RESID 217 (Q): N 122.368 122.368 120.565 1.803 RESID 217 (Q): HA 3.662 3.662 4.117 -0.455 RESID 217 (Q): CA 58.462 58.462 58.455 0.007 RESID 217 (Q): CB 28.075 28.075 28.471 -0.396 RESID 217 (Q): H 8.637 8.637 7.801 0.836 RESID 218 (Y): N 121.512 121.512 122.633 -1.121 RESID 218 (Y): HA 2.929 2.929 3.915 -0.986 RESID 218 (Y): CA 61.904 61.904 61.883 0.021 RESID 218 (Y): CB 37.075 37.075 38.367 -1.292 RESID 218 (Y): H 8.705 8.705 9.087 -0.382 RESID 219 (K): N 120.801 120.801 117.856 2.945 RESID 219 (K): HA 3.667 3.667 3.726 -0.059 RESID 219 (K): CA 60.001 60.001 57.750 2.251 RESID 219 (K): CB 31.732 31.732 31.623 0.109 RESID 219 (K): H 8.232 8.232 8.393 -0.161 RESID 220 (R): HA 3.978 3.978 3.913 0.065 RESID 220 (R): CA 59.013 59.013 59.399 -0.386 RESID 220 (R): CB 30.028 30.028 30.203 -0.175 RESID 221 (E): N 119.690 119.690 118.233 1.457 RESID 221 (E): HA 4.035 4.035 4.048 -0.013 RESID 221 (E): CA 58.006 58.006 58.862 -0.856 RESID 221 (E): CB 29.270 29.270 29.316 -0.046 RESID 221 (E): H 8.521 8.521 8.449 0.072 RESID 222 (S): N 115.963 115.963 113.752 2.211 RESID 222 (S): HA 3.884 3.884 3.899 -0.015 RESID 222 (S): CA 61.500 61.500 61.112 0.388 RESID 222 (S): CB 62.207 62.207 61.851 0.356 RESID 222 (S): H 8.543 8.543 8.266 0.277 RESID 223 (Q): N 120.695 120.695 121.478 -0.783 RESID 223 (Q): HA 4.152 4.152 3.706 0.446 RESID 223 (Q): CA 58.646 58.646 58.305 0.341 RESID 223 (Q): CB 28.299 28.299 28.302 -0.003 RESID 223 (Q): H 7.486 7.486 7.246 0.240 RESID 224 (A): N 120.905 120.905 120.791 0.114 RESID 224 (A): HA 4.169 4.169 4.110 0.059 RESID 224 (A): CA 54.404 54.404 54.356 0.048 RESID 224 (A): CB 18.233 18.233 18.319 -0.086 RESID 224 (A): H 7.497 7.497 7.380 0.117 RESID 225 (Y): N 119.969 119.969 120.634 -0.665 RESID 225 (Y): HA 4.080 4.080 4.133 -0.053 RESID 225 (Y): CA 61.060 61.060 61.123 -0.063 RESID 225 (Y): CB 39.008 39.008 38.612 0.396 RESID 225 (Y): H 8.215 8.215 7.501 0.714 RESID 226 (Y): N 117.988 117.988 117.486 0.502 RESID 226 (Y): HA 4.319 4.319 4.082 0.237 RESID 226 (Y): CA 59.543 59.543 58.580 0.964 RESID 226 (Y): CB 37.769 37.769 36.607 1.162 RESID 226 (Y): H 8.022 8.022 8.409 -0.387 RESID 227 (Q): N 118.911 118.911 118.524 0.387 RESID 227 (Q): HA 4.189 4.189 4.148 0.041 RESID 227 (Q): CA 57.002 57.002 57.311 -0.309 RESID 227 (Q): CB 28.740 28.740 27.659 1.081 RESID 227 (Q): H 7.838 7.838 7.561 0.277 RESID 228 (R): N 119.910 119.910 119.010 0.900 RESID 228 (R): HA 4.207 4.207 4.117 0.090 RESID 228 (R): CA 57.338 57.338 57.225 0.113 RESID 228 (R): CB 30.390 30.390 30.079 0.311 RESID 228 (R): H 7.862 7.862 8.035 -0.173 RESID 229 (G): N 108.627 108.627 105.519 3.108 RESID 229 (G): CA 45.477 45.477 45.053 0.424 RESID 229 (G): H 8.092 8.092 7.654 0.438 RESID 230 (S): N 115.141 115.141 116.587 -1.446 RESID 230 (S): HA 4.330 4.330 4.863 -0.533 RESID 230 (S): CA 58.650 58.650 57.196 1.454 RESID 230 (S): CB 63.641 63.641 65.823 -2.182 RESID 230 (S): H 8.050 8.050 7.501 0.549 N HA C CA CB H RESID 92 (G): 2.123 ----- ----- -0.944 ----- -0.163 RESID 93 (G): 1.284 ----- ----- 0.098 ----- 0.118 RESID 94 (G): 1.202 ----- ----- 0.810 ----- 0.050 RESID 95 (T): 1.507 -0.303 ----- 0.615 -0.431 0.252 RESID 96 (H): 2.030 -0.302 ----- -0.109 -2.711 -0.493 RESID 97 (S): 0.664 -0.240 ----- 0.932 -1.776 -0.237 RESID 98 (Q): 1.055 -0.437 ----- 0.461 -1.157 0.046 RESID 99 (W): -4.663 -0.138 ----- -0.132 -0.915 -0.512 RESID 100 (N): -0.237 0.394 ----- 1.377 -1.882 0.357 RESID 101 (K): 2.411 0.366 ----- -0.360 0.348 0.018 RESID 102 (P): ----- 0.080 ----- -0.182 -0.096 ----- RESID 103 (S): 1.622 0.170 ----- -0.881 0.404 0.424 RESID 104 (K): 4.381 -0.093 ----- -0.683 -0.389 0.138 RESID 105 (P): ----- -0.122 ----- 0.318 -0.448 ----- RESID 106 (K): 1.163 -0.083 ----- 0.295 0.002 0.293 RESID 107 (T): 0.370 -0.208 ----- -0.173 0.090 -0.177 RESID 108 (N): -0.156 -0.268 ----- 0.127 -0.987 0.009 RESID 109 (M): 2.745 -0.262 ----- 0.454 -2.147 0.122 RESID 110 (K): 2.155 -0.126 ----- 0.866 -2.300 0.137 RESID 111 (H): 0.359 -0.215 ----- -0.402 -1.901 0.009 RESID 112 (M): -1.230 -0.192 ----- -0.107 -0.518 -0.258 RESID 113 (A): 0.927 -0.254 ----- 0.250 -0.266 0.096 RESID 114 (G): -0.890 ----- ----- -0.239 ----- -0.199 RESID 115 (A): -0.163 -0.638 ----- 0.330 -0.174 0.152 RESID 116 (A): -1.438 -0.515 ----- 0.350 -1.056 -0.052 RESID 117 (A): 0.675 -1.090 ----- 0.305 -1.331 -2.322 RESID 118 (A): 1.970 -0.995 ----- 0.423 -1.613 -2.064 RESID 119 (G): 1.000 ----- ----- -0.086 ----- -0.167 RESID 120 (A): -2.204 -0.027 ----- -0.421 0.452 0.134 RESID 121 (V): 3.506 0.387 ----- -0.960 2.854 -0.574 RESID 122 (V): 3.489 0.105 ----- -1.044 0.287 0.770 RESID 123 (G): 0.660 ----- ----- -0.088 ----- -0.326 RESID 124 (G): 2.041 ----- ----- 0.238 ----- -0.192 RESID 125 (L): 0.302 0.275 ----- -1.471 0.113 0.744 RESID 126 (G): 3.319 ----- ----- 0.505 ----- 0.210 RESID 127 (G): -0.179 ----- ----- -0.000 ----- 0.481 RESID 128 (Y): -2.402 0.120 ----- -0.171 1.747 -0.235 RESID 129 (M): 3.237 -0.300 ----- -0.266 -2.006 0.155 RESID 130 (L): 5.166 -0.633 ----- 0.435 -2.511 -0.109 RESID 131 (G): 7.012 ----- ----- -0.083 ----- 0.618 RESID 132 (S): -4.089 0.093 ----- -1.114 0.533 0.066 RESID 133 (A): 3.335 -0.211 ----- 1.268 -2.713 0.667 RESID 134 (M): 0.874 -0.131 ----- -0.589 1.428 0.274 RESID 135 (S): -0.156 -0.115 ----- 0.263 -0.644 0.054 RESID 136 (R): 4.387 -0.350 ----- 2.228 0.003 0.005 RESID 137 (P): ----- -0.099 ----- -0.222 -0.103 ----- RESID 138 (I): 1.986 0.130 ----- 0.279 -2.235 0.553 RESID 139 (I): 0.738 0.187 ----- 0.212 -1.706 -1.433 RESID 140 (H): -0.661 0.165 ----- -0.404 1.818 0.857 RESID 141 (F): -0.520 -0.055 ----- -0.218 1.312 0.971 RESID 142 (G): 2.930 ----- ----- -0.592 ----- 1.258 RESID 143 (S): -4.194 0.190 ----- 0.242 0.869 -0.183 RESID 144 (D): 1.700 0.103 ----- 0.022 0.063 0.280 RESID 145 (Y): 3.648 -0.327 ----- 1.509 0.655 0.993 RESID 146 (E): -1.504 -0.964 ----- 0.445 0.649 0.142 RESID 147 (D): 0.101 -0.241 ----- 0.998 -0.088 -0.266 RESID 148 (R): 1.158 -0.187 ----- 0.295 -0.215 0.272 RESID 149 (Y): 1.663 -0.522 ----- 3.037 -0.164 0.831 RESID 150 (Y): -0.974 0.586 ----- 2.322 0.296 0.922 RESID 151 (R): 1.415 0.459 ----- 1.612 -0.026 0.562 RESID 152 (E): -2.340 0.014 ----- -0.999 0.365 0.277 RESID 153 (N): -1.396 -0.013 ----- 1.095 3.203 0.013 RESID 154 (M): -2.423 -0.243 ----- 0.555 -1.580 0.673 RESID 155 (H): -1.619 -0.088 ----- -1.743 -0.862 0.338 RESID 156 (R): 2.509 -0.137 ----- -0.996 -0.233 0.160 RESID 157 (Y): 3.097 0.196 ----- -1.234 -2.849 0.164 RESID 158 (P): ----- -0.096 ----- 0.973 -1.018 ----- RESID 159 (N): 0.040 0.075 ----- -1.323 -0.802 0.095 RESID 160 (Q): -3.300 -0.108 ----- -0.496 0.455 -0.394 RESID 161 (V): -2.455 0.399 ----- -1.362 -1.239 0.401 RESID 162 (Y): -2.425 0.200 ----- 1.317 -0.108 -0.052 RESID 163 (Y): -8.511 -0.350 ----- -1.403 0.258 -0.040 RESID 165 (P): ----- -0.142 ----- -0.071 -0.353 ----- RESID 166 (M): 0.776 0.321 ----- 2.302 0.899 0.875 RESID 167 (D): -2.122 -0.141 ----- -1.323 -2.355 -0.041 RESID 168 (E): -0.563 0.151 ----- 1.323 -1.547 -0.115 RESID 170 (S): 0.065 -0.015 ----- 1.573 1.777 -0.069 RESID 172 (Q): 1.166 0.214 ----- 4.743 -1.731 0.836 RESID 173 (N): -2.745 0.051 ----- 0.755 -0.505 -0.705 RESID 174 (N): 0.582 0.073 ----- -0.036 -0.198 0.049 RESID 175 (F): ----- ----- ----- ----- 1.379 ----- RESID 176 (V): -0.369 0.917 ----- 2.170 1.758 1.706 RESID 177 (H): -1.039 0.103 ----- -0.312 -1.511 0.597 RESID 178 (D): -0.854 -0.150 ----- 1.171 0.167 -0.102 RESID 179 (C): -1.637 0.456 ----- -3.860 15.125 0.453 RESID 180 (V): 4.413 0.100 ----- -0.821 0.176 0.571 RESID 181 (N): -2.609 -0.158 ----- 0.396 0.558 0.203 RESID 182 (I): -1.295 0.023 ----- -1.877 0.058 -0.088 RESID 183 (T): 0.423 0.057 ----- 1.521 -0.503 -0.038 RESID 184 (I): -0.762 -0.204 ----- 2.358 -1.074 0.641 RESID 185 (K): 1.951 0.230 ----- -0.252 -0.061 -0.328 RESID 186 (Q): -0.982 0.055 ----- -0.783 -0.292 0.169 RESID 187 (H): -1.195 0.156 ----- 0.173 1.833 0.734 RESID 188 (T): -1.700 0.303 ----- 0.952 0.371 -0.020 RESID 189 (V): 2.880 0.004 ----- 0.138 0.323 -0.010 RESID 190 (T): 2.921 -0.018 ----- -1.141 0.764 0.567 RESID 191 (T): -4.968 0.242 ----- -2.644 1.016 0.333 RESID 192 (T): 5.368 -0.290 ----- 0.155 0.416 0.709 RESID 193 (T): -1.434 0.097 ----- -0.995 0.229 0.192 RESID 194 (K): 1.098 -0.036 ----- 1.136 0.308 -0.071 RESID 195 (G): 0.061 ----- ----- 0.124 ----- 0.205 RESID 196 (E): -0.285 -0.381 ----- 0.646 -1.199 -0.678 RESID 197 (N): 0.232 -0.415 ----- -0.400 0.427 -0.024 RESID 198 (F): 0.742 0.341 ----- 0.403 -2.432 -0.086 RESID 199 (T): -0.061 0.032 ----- -0.949 1.740 0.461 RESID 200 (E): -0.531 0.008 ----- 0.219 0.276 0.098 RESID 201 (T): 0.135 -0.328 ----- 0.449 0.476 -0.299 RESID 202 (D): -2.895 0.018 ----- -0.256 0.795 -0.618 RESID 203 (V): -0.190 -0.390 ----- 1.228 -0.133 0.466 RESID 204 (K): -1.223 -0.119 ----- -0.131 -0.791 -0.506 RESID 205 (M): 2.062 -0.251 ----- 1.175 0.089 -0.098 RESID 206 (M): 0.094 -0.506 ----- 1.502 2.187 0.770 RESID 207 (E): -1.565 -0.228 ----- 1.077 -0.293 0.482 RESID 208 (R): -0.938 0.193 ----- -0.475 0.332 -0.465 RESID 209 (V): 2.465 -0.200 ----- 0.293 0.672 0.921 RESID 210 (V): 4.970 -0.220 ----- 1.010 0.579 1.373 RESID 211 (E): -0.325 -0.243 ----- 0.810 0.049 0.313 RESID 212 (Q): -2.596 -0.471 ----- 0.889 -0.350 -0.539 RESID 213 (M): -1.803 -0.072 ----- 0.831 1.826 0.369 RESID 214 (C): 0.061 0.200 ----- -2.543 16.146 0.940 RESID 215 (I): 2.905 -0.217 ----- 1.052 0.271 0.242 RESID 216 (T): 2.497 -0.143 ----- 0.428 -0.222 -0.087 RESID 217 (Q): 1.803 -0.455 ----- 0.007 -0.396 0.836 RESID 218 (Y): -1.121 -0.986 ----- 0.021 -1.292 -0.382 RESID 219 (K): 2.945 -0.059 ----- 2.251 0.109 -0.161 RESID 220 (R): ----- 0.065 ----- -0.386 -0.175 ----- RESID 221 (E): 1.457 -0.013 ----- -0.856 -0.046 0.072 RESID 222 (S): 2.211 -0.015 ----- 0.388 0.356 0.277 RESID 223 (Q): -0.783 0.446 ----- 0.341 -0.003 0.240 RESID 224 (A): 0.114 0.059 ----- 0.048 -0.086 0.117 RESID 225 (Y): -0.665 -0.053 ----- -0.063 0.396 0.714 RESID 226 (Y): 0.502 0.237 ----- 0.964 1.162 -0.387 RESID 227 (Q): 0.387 0.041 ----- -0.309 1.081 0.277 RESID 228 (R): 0.900 0.090 ----- 0.113 0.311 -0.173 RESID 229 (G): 3.108 ----- ----- 0.424 ----- 0.438 RESID 230 (S): -1.446 -0.533 ----- 1.454 -2.182 0.549 DATA CS_STAT_INFO N RMS: 2.320 ppm Count: 130 Average Difference: -0.384 +/- 2.297 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 149 Average Difference: 0.052 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.115 ppm Count: 136 Average Difference: -0.189 +/- 1.103 ppm DATA CS_STAT_INFO CB RMS: 2.315 ppm Count: 124 Average Difference: -0.077 +/- 2.323 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 130 Average Difference: -0.131 +/- 0.560 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 91 (Q): N 119.729 119.729 118.452 1.277 RESID 91 (Q): HA 4.407 4.407 5.091 -0.684 RESID 91 (Q): CA 55.969 55.969 55.325 0.644 RESID 91 (Q): CB 29.576 29.576 31.831 -2.255 RESID 91 (Q): H 8.267 8.267 9.765 -1.498 RESID 92 (G): N 110.081 110.081 107.899 2.182 RESID 92 (G): CA 45.115 45.115 45.309 -0.194 RESID 92 (G): H 8.515 8.515 9.206 -0.691 RESID 93 (G): N 108.748 108.748 106.552 2.196 RESID 93 (G): CA 45.228 45.228 45.933 -0.705 RESID 93 (G): H 8.331 8.331 10.771 -2.441 RESID 94 (G): N 108.857 108.857 107.305 1.552 RESID 94 (G): CA 45.172 45.172 45.880 -0.708 RESID 94 (G): H 8.362 8.362 9.509 -1.147 RESID 95 (T): N 113.538 113.538 112.786 0.752 RESID 95 (T): HA 4.282 4.282 5.069 -0.787 RESID 95 (T): CA 61.906 61.906 61.762 0.144 RESID 95 (T): CB 69.711 69.711 70.298 -0.587 RESID 95 (T): H 8.129 8.129 9.057 -0.928 RESID 96 (H): N 121.027 121.027 118.921 2.106 RESID 96 (H): HA 4.713 4.713 5.382 -0.669 RESID 96 (H): CA 55.169 55.169 55.030 0.139 RESID 96 (H): CB 29.575 29.575 31.367 -1.792 RESID 96 (H): H 8.497 8.497 8.462 0.035 RESID 97 (S): N 117.031 117.031 116.072 0.959 RESID 97 (S): HA 4.405 4.405 4.594 -0.189 RESID 97 (S): CA 58.379 58.379 57.799 0.580 RESID 97 (S): CB 63.535 63.535 64.853 -1.318 RESID 97 (S): H 8.275 8.275 8.514 -0.239 RESID 98 (Q): N 122.084 122.084 120.747 1.337 RESID 98 (Q): HA 4.279 4.279 4.860 -0.581 RESID 98 (Q): CA 55.970 55.970 55.622 0.348 RESID 98 (Q): CB 29.157 29.157 32.037 -2.880 RESID 98 (Q): H 8.462 8.462 8.887 -0.425 RESID 99 (W): N 121.630 121.630 124.935 -3.305 RESID 99 (W): HA 4.676 4.676 5.189 -0.513 RESID 99 (W): CA 57.046 57.046 57.326 -0.280 RESID 99 (W): CB 29.440 29.440 31.286 -1.846 RESID 99 (W): H 8.086 8.086 8.762 -0.676 RESID 100 (N): N 120.591 120.591 121.242 -0.651 RESID 100 (N): HA 4.602 4.602 4.284 0.318 RESID 100 (N): CA 52.675 52.675 51.572 1.103 RESID 100 (N): CB 38.781 38.781 40.714 -1.933 RESID 100 (N): H 8.095 8.095 7.621 0.474 RESID 101 (K): N 122.656 122.656 121.202 1.454 RESID 101 (K): HA 4.435 4.435 4.038 0.397 RESID 101 (K): CA 54.139 54.139 54.413 -0.274 RESID 101 (K): CB 32.474 32.474 32.441 0.033 RESID 101 (K): H 7.985 7.985 8.009 -0.024 RESID 102 (P): HA 4.425 4.425 4.309 0.116 RESID 102 (P): CA 63.065 63.065 63.511 -0.446 RESID 102 (P): CB 32.056 32.056 32.369 -0.313 RESID 103 (S): N 116.881 116.881 112.082 4.799 RESID 103 (S): HA 4.430 4.430 4.567 -0.137 RESID 103 (S): CA 57.973 57.973 57.218 0.755 RESID 103 (S): CB 63.669 63.669 65.364 -1.694 RESID 103 (S): H 8.420 8.420 7.572 0.848 RESID 104 (K): N 124.163 124.163 121.209 2.954 RESID 104 (K): HA 4.620 4.620 4.675 -0.055 RESID 104 (K): CA 54.160 54.160 54.414 -0.254 RESID 104 (K): CB 32.606 32.606 32.670 -0.064 RESID 104 (K): H 8.321 8.321 8.657 -0.336 RESID 105 (P): HA 4.412 4.412 4.546 -0.134 RESID 105 (P): CA 63.012 63.012 62.723 0.289 RESID 105 (P): CB 32.152 32.152 32.715 -0.563 RESID 106 (K): N 122.072 122.072 119.407 2.665 RESID 106 (K): HA 4.338 4.338 4.609 -0.271 RESID 106 (K): CA 56.299 56.299 55.658 0.641 RESID 106 (K): CB 32.928 32.928 34.167 -1.239 RESID 106 (K): H 8.516 8.516 8.304 0.212 RESID 107 (T): N 115.252 115.252 114.334 0.918 RESID 107 (T): HA 4.323 4.323 4.569 -0.246 RESID 107 (T): CA 61.523 61.523 61.584 -0.061 RESID 107 (T): CB 69.778 69.778 69.657 0.121 RESID 107 (T): H 8.133 8.133 8.355 -0.222 RESID 108 (N): N 121.344 121.344 122.373 -1.029 RESID 108 (N): HA 4.712 4.712 4.878 -0.166 RESID 108 (N): CA 53.019 53.019 52.716 0.303 RESID 108 (N): CB 38.728 38.728 41.023 -2.295 RESID 108 (N): H 8.537 8.537 8.552 -0.015 RESID 109 (M): N 121.309 121.309 120.672 0.637 RESID 109 (M): HA 4.437 4.437 4.567 -0.130 RESID 109 (M): CA 55.446 55.446 54.613 0.833 RESID 109 (M): CB 32.809 32.809 34.107 -1.298 RESID 109 (M): H 8.346 8.346 8.300 0.046 RESID 110 (K): N 122.292 122.292 121.991 0.301 RESID 110 (K): HA 4.237 4.237 4.197 0.040 RESID 110 (K): CA 56.394 56.394 56.579 -0.185 RESID 110 (K): CB 32.923 32.923 32.814 0.109 RESID 110 (K): H 8.300 8.300 8.301 -0.001 RESID 111 (H): N 120.193 120.193 121.496 -1.303 RESID 111 (H): HA 4.642 4.642 4.932 -0.290 RESID 111 (H): CA 55.391 55.391 54.864 0.527 RESID 111 (H): CB 29.501 29.501 31.709 -2.208 RESID 111 (H): H 8.406 8.406 8.362 0.044 RESID 112 (M): N 122.529 122.529 120.627 1.902 RESID 112 (M): HA 4.464 4.464 5.049 -0.585 RESID 112 (M): CA 55.125 55.125 55.326 -0.201 RESID 112 (M): CB 32.930 32.930 34.470 -1.540 RESID 112 (M): H 8.326 8.326 8.777 -0.451 RESID 113 (A): N 125.642 125.642 123.381 2.261 RESID 113 (A): HA 4.315 4.315 5.245 -0.930 RESID 113 (A): CA 52.521 52.521 51.793 0.728 RESID 113 (A): CB 19.181 19.181 21.265 -2.084 RESID 113 (A): H 8.370 8.370 8.982 -0.612 RESID 114 (G): N 108.473 108.473 107.542 0.931 RESID 114 (G): CA 45.175 45.175 45.321 -0.146 RESID 114 (G): H 8.373 8.373 10.386 -2.013 RESID 115 (A): N 123.872 123.872 124.568 -0.696 RESID 115 (A): HA 4.316 4.316 4.594 -0.278 RESID 115 (A): CA 52.496 52.496 51.955 0.541 RESID 115 (A): CB 19.181 19.181 19.795 -0.614 RESID 115 (A): H 8.134 8.134 8.261 -0.127 RESID 116 (A): N 123.172 123.172 122.451 0.721 RESID 116 (A): HA 4.287 4.287 4.669 -0.382 RESID 116 (A): CA 52.464 52.464 51.759 0.705 RESID 116 (A): CB 19.180 19.180 19.522 -0.342 RESID 116 (A): H 8.268 8.268 8.246 0.022 RESID 117 (A): N 123.253 123.253 121.119 2.134 RESID 117 (A): HA 4.277 4.277 4.521 -0.244 RESID 117 (A): CA 52.383 52.383 52.102 0.281 RESID 117 (A): CB 19.156 19.156 20.756 -1.600 RESID 117 (A): H 8.169 8.169 8.258 -0.089 RESID 118 (A): N 123.225 123.225 123.911 -0.686 RESID 118 (A): HA 4.282 4.282 4.679 -0.397 RESID 118 (A): CA 52.469 52.469 51.695 0.774 RESID 118 (A): CB 19.129 19.129 18.617 0.512 RESID 118 (A): H 8.204 8.204 9.014 -0.810 RESID 119 (G): N 107.906 107.906 109.566 -1.660 RESID 119 (G): CA 45.089 45.089 45.728 -0.639 RESID 119 (G): H 8.271 8.271 8.302 -0.031 RESID 120 (A): N 123.540 123.540 125.350 -1.810 RESID 120 (A): HA 4.339 4.339 4.359 -0.020 RESID 120 (A): CA 52.282 52.282 52.002 0.280 RESID 120 (A): CB 19.432 19.432 19.608 -0.176 RESID 120 (A): H 8.039 8.039 7.635 0.404 RESID 121 (V): N 119.579 119.579 114.032 5.547 RESID 121 (V): HA 4.117 4.117 3.746 0.371 RESID 121 (V): CA 62.142 62.142 63.234 -1.092 RESID 121 (V): CB 32.673 32.673 29.744 2.929 RESID 121 (V): H 8.109 8.109 8.741 -0.632 RESID 122 (V): N 124.655 124.655 121.900 2.755 RESID 122 (V): HA 4.081 4.081 3.986 0.095 RESID 122 (V): CA 62.430 62.430 63.681 -1.251 RESID 122 (V): CB 32.675 32.675 32.387 0.288 RESID 122 (V): H 8.262 8.262 7.325 0.937 RESID 123 (G): N 113.165 113.165 112.921 0.244 RESID 123 (G): CA 45.264 45.264 45.067 0.197 RESID 123 (G): H 8.528 8.528 8.941 -0.413 RESID 124 (G): N 108.440 108.440 107.419 1.021 RESID 124 (G): CA 45.264 45.264 44.928 0.336 RESID 124 (G): H 8.245 8.245 8.275 -0.030 RESID 125 (L): N 121.679 121.679 121.776 -0.097 RESID 125 (L): HA 4.340 4.340 4.131 0.209 RESID 125 (L): CA 54.808 54.808 56.110 -1.302 RESID 125 (L): CB 42.417 42.417 41.880 0.537 RESID 125 (L): H 8.233 8.233 7.732 0.501 RESID 126 (G): N 109.818 109.818 104.851 4.967 RESID 126 (G): CA 46.266 46.266 46.158 0.108 RESID 126 (G): H 8.511 8.511 8.495 0.016 RESID 127 (G): N 109.485 109.485 106.316 3.169 RESID 127 (G): CA 45.029 45.029 44.750 0.279 RESID 127 (G): H 8.374 8.374 7.375 0.999 RESID 128 (Y): N 117.683 117.683 119.353 -1.670 RESID 128 (Y): HA 4.501 4.501 4.469 0.032 RESID 128 (Y): CA 58.050 58.050 57.680 0.370 RESID 128 (Y): CB 40.362 40.362 39.783 0.579 RESID 128 (Y): H 7.746 7.746 7.695 0.051 RESID 129 (M): N 120.902 120.902 116.445 4.457 RESID 129 (M): HA 4.534 4.534 4.508 0.026 RESID 129 (M): CA 53.516 53.516 53.391 0.125 RESID 129 (M): CB 34.851 34.851 36.977 -2.126 RESID 129 (M): H 9.005 9.005 8.591 0.414 RESID 130 (L): N 121.514 121.514 115.699 5.815 RESID 130 (L): HA 4.464 4.464 5.452 -0.988 RESID 130 (L): CA 53.359 53.359 52.750 0.609 RESID 130 (L): CB 43.482 43.482 46.012 -2.530 RESID 130 (L): H 8.034 8.034 8.056 -0.022 RESID 131 (G): N 114.895 114.895 108.178 6.717 RESID 131 (G): CA 44.698 44.698 44.691 0.007 RESID 131 (G): H 9.375 9.375 8.956 0.419 RESID 132 (S): N 113.692 113.692 117.405 -3.713 RESID 132 (S): HA 4.429 4.429 4.402 0.027 RESID 132 (S): CA 58.191 58.191 58.684 -0.493 RESID 132 (S): CB 63.938 63.938 63.219 0.719 RESID 132 (S): H 8.345 8.345 8.278 0.067 RESID 133 (A): N 125.505 125.505 123.053 2.452 RESID 133 (A): HA 4.437 4.437 4.526 -0.089 RESID 133 (A): CA 52.936 52.936 51.857 1.079 RESID 133 (A): CB 18.412 18.412 21.415 -3.002 RESID 133 (A): H 8.735 8.735 8.126 0.609 RESID 134 (M): N 120.707 120.707 119.932 0.775 RESID 134 (M): HA 4.756 4.756 4.977 -0.221 RESID 134 (M): CA 54.242 54.242 54.325 -0.083 RESID 134 (M): CB 36.727 36.727 34.684 2.043 RESID 134 (M): H 8.686 8.686 8.482 0.204 RESID 135 (S): N 116.235 116.235 117.355 -1.120 RESID 135 (S): HA 4.375 4.375 4.410 -0.035 RESID 135 (S): CA 58.410 58.410 58.951 -0.541 RESID 135 (S): CB 63.016 63.016 63.634 -0.618 RESID 135 (S): H 8.397 8.397 8.543 -0.146 RESID 136 (R): N 126.632 126.632 124.230 2.402 RESID 136 (R): HA 4.406 4.406 4.664 -0.258 RESID 136 (R): CA 54.783 54.783 54.075 0.708 RESID 136 (R): CB 29.040 29.040 30.261 -1.221 RESID 136 (R): H 8.668 8.668 8.662 0.006 RESID 137 (P): HA 4.422 4.422 4.581 -0.159 RESID 137 (P): CA 62.327 62.327 62.086 0.242 RESID 137 (P): CB 32.269 32.269 32.462 -0.193 RESID 138 (I): N 122.521 122.521 120.134 2.387 RESID 138 (I): HA 4.148 4.148 4.106 0.042 RESID 138 (I): CA 60.916 60.916 60.428 0.488 RESID 138 (I): CB 36.234 36.234 39.503 -3.269 RESID 138 (I): H 8.603 8.603 8.264 0.339 RESID 139 (I): N 126.683 126.683 127.503 -0.820 RESID 139 (I): HA 3.927 3.927 3.824 0.103 RESID 139 (I): CA 58.700 58.700 58.196 0.504 RESID 139 (I): CB 39.345 39.345 40.684 -1.339 RESID 139 (I): H 6.514 6.514 7.684 -1.170 RESID 140 (H): N 121.997 121.997 120.446 1.551 RESID 140 (H): HA 4.918 4.918 4.761 0.157 RESID 140 (H): CA 54.065 54.065 54.385 -0.320 RESID 140 (H): CB 29.466 29.466 28.197 1.269 RESID 140 (H): H 8.203 8.203 7.468 0.736 RESID 141 (F): N 124.334 124.334 123.815 0.519 RESID 141 (F): HA 4.348 4.348 4.595 -0.247 RESID 141 (F): CA 59.251 59.251 59.012 0.239 RESID 141 (F): CB 41.448 41.448 39.838 1.610 RESID 141 (F): H 10.160 10.160 9.379 0.781 RESID 142 (G): N 108.368 108.368 105.143 3.225 RESID 142 (G): CA 45.516 45.516 45.974 -0.458 RESID 142 (G): H 8.984 8.984 7.849 1.135 RESID 143 (S): N 111.819 111.819 113.942 -2.123 RESID 143 (S): HA 4.810 4.810 4.594 0.216 RESID 143 (S): CA 56.498 56.498 57.086 -0.588 RESID 143 (S): CB 65.964 65.964 64.430 1.534 RESID 143 (S): H 7.334 7.334 7.466 -0.132 RESID 144 (D): N 124.249 124.249 123.105 1.144 RESID 144 (D): HA 4.500 4.500 4.395 0.105 RESID 144 (D): CA 57.493 57.493 57.601 -0.108 RESID 144 (D): CB 40.664 40.664 40.945 -0.281 RESID 144 (D): H 9.014 9.014 8.643 0.371 RESID 145 (Y): N 118.991 118.991 115.431 3.560 RESID 145 (Y): HA 4.196 4.196 4.465 -0.269 RESID 145 (Y): CA 61.351 61.351 59.603 1.748 RESID 145 (Y): CB 38.075 38.075 37.396 0.679 RESID 145 (Y): H 8.551 8.551 7.680 0.871 RESID 146 (E): N 119.217 119.217 120.302 -1.085 RESID 146 (E): HA 3.563 3.563 4.497 -0.934 RESID 146 (E): CA 59.921 59.921 59.277 0.644 RESID 146 (E): CB 30.297 30.297 29.694 0.603 RESID 146 (E): H 7.741 7.741 7.564 0.177 RESID 147 (D): N 119.565 119.565 120.127 -0.562 RESID 147 (D): HA 4.498 4.498 4.784 -0.285 RESID 147 (D): CA 58.185 58.185 57.077 1.108 RESID 147 (D): CB 40.598 40.598 40.685 -0.087 RESID 147 (D): H 8.139 8.139 8.577 -0.438 RESID 148 (R): N 120.296 120.296 118.939 1.357 RESID 148 (R): HA 4.004 4.004 4.245 -0.241 RESID 148 (R): CA 59.393 59.393 58.749 0.644 RESID 148 (R): CB 29.910 29.910 29.957 -0.047 RESID 148 (R): H 8.181 8.181 8.153 0.028 RESID 149 (Y): N 121.152 121.152 123.114 -1.962 RESID 149 (Y): HA 3.819 3.819 4.222 -0.403 RESID 149 (Y): CA 62.195 62.195 59.960 2.235 RESID 149 (Y): CB 37.808 37.808 37.885 -0.076 RESID 149 (Y): H 8.333 8.333 7.692 0.641 RESID 150 (Y): N 120.365 120.365 120.782 -0.417 RESID 150 (Y): HA 4.122 4.122 3.441 0.681 RESID 150 (Y): CA 62.969 62.969 60.656 2.313 RESID 150 (Y): CB 38.207 38.207 37.834 0.373 RESID 150 (Y): H 8.942 8.942 8.179 0.763 RESID 151 (R): N 117.982 117.982 116.445 1.537 RESID 151 (R): HA 3.938 3.938 3.425 0.513 RESID 151 (R): CA 59.940 59.940 58.020 1.920 RESID 151 (R): CB 29.731 29.731 29.680 0.051 RESID 151 (R): H 7.938 7.938 7.414 0.524 RESID 152 (E): N 116.389 116.389 118.311 -1.922 RESID 152 (E): HA 4.059 4.059 4.100 -0.041 RESID 152 (E): CA 57.990 57.990 58.983 -0.993 RESID 152 (E): CB 29.915 29.915 29.865 0.050 RESID 152 (E): H 8.068 8.068 7.770 0.298 RESID 153 (N): N 114.690 114.690 116.326 -1.636 RESID 153 (N): HA 4.406 4.406 4.431 -0.025 RESID 153 (N): CA 54.814 54.814 53.993 0.821 RESID 153 (N): CB 41.178 41.178 38.106 3.072 RESID 153 (N): H 7.525 7.525 7.426 0.099 RESID 154 (M): N 119.058 119.058 121.204 -2.146 RESID 154 (M): HA 3.417 3.417 3.411 0.006 RESID 154 (M): CA 59.193 59.193 58.407 0.786 RESID 154 (M): CB 30.258 30.258 31.601 -1.343 RESID 154 (M): H 7.993 7.993 7.252 0.741 RESID 155 (H): N 116.083 116.083 115.102 0.981 RESID 155 (H): HA 4.208 4.208 4.362 -0.154 RESID 155 (H): CA 57.382 57.382 58.387 -1.005 RESID 155 (H): CB 28.955 28.955 29.466 -0.511 RESID 155 (H): H 7.988 7.988 7.228 0.760 RESID 156 (R): N 118.993 118.993 116.746 2.247 RESID 156 (R): HA 4.133 4.133 4.456 -0.323 RESID 156 (R): CA 56.135 56.135 56.516 -0.381 RESID 156 (R): CB 30.521 30.521 30.782 -0.261 RESID 156 (R): H 7.488 7.488 7.593 -0.105 RESID 157 (Y): N 121.321 121.321 119.857 1.464 RESID 157 (Y): HA 4.991 4.991 4.735 0.256 RESID 157 (Y): CA 52.644 52.644 53.763 -1.119 RESID 157 (Y): CB 34.873 34.873 37.919 -3.046 RESID 157 (Y): H 7.433 7.433 7.431 0.002 RESID 158 (P): HA 4.338 4.338 4.381 -0.043 RESID 158 (P): CA 63.651 63.651 62.480 1.171 RESID 158 (P): CB 32.005 32.005 32.833 -0.828 RESID 159 (N): N 116.696 116.696 116.624 0.072 RESID 159 (N): HA 4.690 4.690 4.653 0.037 RESID 159 (N): CA 51.997 51.997 53.315 -1.318 RESID 159 (N): CB 38.375 38.375 39.062 -0.687 RESID 159 (N): H 8.673 8.673 8.525 0.148 RESID 160 (Q): N 114.313 114.313 117.103 -2.790 RESID 160 (Q): HA 4.523 4.523 4.674 -0.151 RESID 160 (Q): CA 54.286 54.286 54.565 -0.279 RESID 160 (Q): CB 32.975 32.975 32.519 0.456 RESID 160 (Q): H 7.319 7.319 7.521 -0.202 RESID 161 (V): N 112.569 112.569 114.139 -1.570 RESID 161 (V): HA 4.927 4.927 4.566 0.361 RESID 161 (V): CA 58.651 58.651 60.187 -1.536 RESID 161 (V): CB 33.812 33.812 34.590 -0.778 RESID 161 (V): H 8.477 8.477 8.256 0.221 RESID 162 (Y): N 121.525 121.525 124.410 -2.885 RESID 162 (Y): HA 5.507 5.507 5.630 -0.123 RESID 162 (Y): CA 57.133 57.133 56.455 0.678 RESID 162 (Y): CB 41.970 41.970 41.229 0.741 RESID 162 (Y): H 8.490 8.490 8.710 -0.221 RESID 163 (Y): N 111.081 111.081 119.724 -8.643 RESID 163 (Y): HA 4.758 4.758 5.293 -0.535 RESID 163 (Y): CA 55.367 55.367 56.222 -0.855 RESID 163 (Y): CB 40.401 40.401 40.313 0.088 RESID 163 (Y): H 8.593 8.593 8.765 -0.172 RESID 165 (P): HA 4.490 4.490 4.462 0.028 RESID 165 (P): CA 62.967 62.967 63.517 -0.550 RESID 165 (P): CB 32.372 32.372 32.310 0.062 RESID 166 (M): N 121.408 121.408 119.139 2.269 RESID 166 (M): HA 4.438 4.438 3.995 0.443 RESID 166 (M): CA 57.081 57.081 55.278 1.803 RESID 166 (M): CB 32.165 32.165 31.011 1.154 RESID 166 (M): H 9.013 9.013 8.339 0.674 RESID 167 (D): N 119.933 119.933 123.391 -3.458 RESID 167 (D): HA 4.754 4.754 4.852 -0.098 RESID 167 (D): CA 52.485 52.485 53.551 -1.066 RESID 167 (D): CB 38.802 38.802 43.200 -4.397 RESID 167 (D): H 8.176 8.176 8.169 0.007 RESID 168 (E): N 116.934 116.934 119.620 -2.686 RESID 168 (E): HA 4.308 4.308 4.307 0.001 RESID 168 (E): CA 58.638 58.638 56.848 1.790 RESID 168 (E): CB 29.185 29.185 28.235 0.950 RESID 168 (E): H 8.332 8.332 8.607 -0.276 RESID 170 (S): N 116.603 116.603 117.254 -0.651 RESID 170 (S): HA 4.374 4.374 4.196 0.178 RESID 170 (S): CA 58.475 58.475 58.749 -0.274 RESID 170 (S): CB 63.677 63.677 63.007 0.670 RESID 170 (S): H 8.560 8.560 8.435 0.125 RESID 172 (Q): N 120.404 120.404 118.462 1.942 RESID 172 (Q): HA 4.750 4.750 4.453 0.297 RESID 172 (Q): CA 59.899 59.899 54.951 4.948 RESID 172 (Q): CB 29.023 29.023 32.239 -3.216 RESID 172 (Q): H 8.635 8.635 8.336 0.299 RESID 173 (N): N 116.470 116.470 120.199 -3.729 RESID 173 (N): HA 4.237 4.237 4.235 0.002 RESID 173 (N): CA 56.470 56.470 55.294 1.176 RESID 173 (N): CB 37.812 37.812 38.603 -0.791 RESID 173 (N): H 8.352 8.352 8.833 -0.481 RESID 174 (N): N 118.500 118.500 118.873 -0.373 RESID 174 (N): HA 4.534 4.534 4.547 -0.013 RESID 174 (N): CA 55.905 55.905 55.222 0.682 RESID 174 (N): CB 37.760 37.760 37.972 -0.212 RESID 174 (N): H 8.602 8.602 8.476 0.126 RESID 175 (F): CB 39.641 39.641 38.319 1.322 RESID 176 (V): N 120.134 120.134 120.699 -0.565 RESID 176 (V): HA 3.564 3.564 2.642 0.922 RESID 176 (V): CA 67.737 67.737 65.678 2.059 RESID 176 (V): CB 31.951 31.951 30.193 1.758 RESID 176 (V): H 9.002 9.002 7.308 1.694 RESID 177 (H): N 117.217 117.217 119.073 -1.856 RESID 177 (H): HA 4.304 4.304 4.120 0.184 RESID 177 (H): CA 59.781 59.781 60.671 -0.890 RESID 177 (H): CB 28.264 28.264 29.689 -1.425 RESID 177 (H): H 8.330 8.330 7.931 0.399 RESID 178 (D): N 118.497 118.497 119.661 -1.164 RESID 178 (D): HA 4.500 4.500 4.599 -0.099 RESID 178 (D): CA 57.423 57.423 56.901 0.522 RESID 178 (D): CB 41.792 41.792 40.810 0.982 RESID 178 (D): H 7.696 7.696 7.847 -0.151 RESID 179 (C): N 119.012 119.012 121.571 -2.559 RESID 179 (C): HA 4.753 4.753 4.387 0.366 RESID 179 (C): CA 58.466 58.466 62.072 -3.606 RESID 179 (C): CB 40.758 40.758 26.128 14.630 RESID 179 (C): H 8.037 8.037 7.705 0.332 RESID 180 (V): N 125.063 125.063 120.945 4.118 RESID 180 (V): HA 3.667 3.667 3.660 0.007 RESID 180 (V): CA 66.293 66.293 66.251 0.042 RESID 180 (V): CB 32.028 32.028 31.273 0.755 RESID 180 (V): H 9.212 9.212 8.487 0.725 RESID 181 (N): N 116.153 116.153 119.142 -2.989 RESID 181 (N): HA 4.311 4.311 4.416 -0.105 RESID 181 (N): CA 56.622 56.622 56.229 0.393 RESID 181 (N): CB 38.749 38.749 38.218 0.531 RESID 181 (N): H 7.626 7.626 7.645 -0.019 RESID 182 (I): N 118.637 118.637 120.041 -1.404 RESID 182 (I): HA 3.787 3.787 3.761 0.026 RESID 182 (I): CA 62.078 62.078 64.109 -2.031 RESID 182 (I): CB 36.535 36.535 36.664 -0.129 RESID 182 (I): H 8.610 8.610 8.612 -0.002 RESID 183 (T): N 118.229 118.229 117.819 0.410 RESID 183 (T): HA 4.097 4.097 4.074 0.023 RESID 183 (T): CA 68.834 68.834 67.638 1.196 RESID 183 (T): CB 68.258 68.258 68.534 -0.276 RESID 183 (T): H 8.140 8.140 8.289 -0.149 RESID 184 (I): N 120.906 120.906 121.348 -0.442 RESID 184 (I): HA 3.666 3.666 3.867 -0.201 RESID 184 (I): CA 66.259 66.259 63.071 3.188 RESID 184 (I): CB 36.824 36.824 37.828 -1.004 RESID 184 (I): H 8.450 8.450 7.815 0.635 RESID 185 (K): N 123.208 123.208 121.416 1.792 RESID 185 (K): HA 4.067 4.067 3.872 0.195 RESID 185 (K): CA 59.987 59.987 60.158 -0.171 RESID 185 (K): CB 32.119 32.119 32.157 -0.038 RESID 185 (K): H 8.067 8.067 8.215 -0.148 RESID 186 (Q): N 116.879 116.879 118.490 -1.611 RESID 186 (Q): HA 4.059 4.059 3.954 0.105 RESID 186 (Q): CA 58.010 58.010 58.824 -0.814 RESID 186 (Q): CB 27.982 27.982 28.137 -0.155 RESID 186 (Q): H 8.493 8.493 8.320 0.173 RESID 187 (H): N 119.676 119.676 121.538 -1.862 RESID 187 (H): HA 4.579 4.579 4.381 0.198 RESID 187 (H): CA 59.465 59.465 59.495 -0.030 RESID 187 (H): CB 31.628 31.628 29.822 1.806 RESID 187 (H): H 8.435 8.435 7.829 0.606 RESID 188 (T): N 114.500 114.500 115.678 -1.178 RESID 188 (T): HA 4.090 4.090 3.765 0.325 RESID 188 (T): CA 66.210 66.210 65.498 0.712 RESID 188 (T): CB 68.800 68.800 68.578 0.222 RESID 188 (T): H 8.440 8.440 8.326 0.114 RESID 189 (V): N 122.934 122.934 121.139 1.795 RESID 189 (V): HA 3.838 3.838 3.826 0.012 RESID 189 (V): CA 65.832 65.832 65.474 0.358 RESID 189 (V): CB 31.897 31.897 31.618 0.279 RESID 189 (V): H 8.057 8.057 8.163 -0.106 RESID 190 (T): N 115.101 115.101 112.962 2.139 RESID 190 (T): HA 4.140 4.140 4.129 0.011 RESID 190 (T): CA 64.907 64.907 66.382 -1.475 RESID 190 (T): CB 69.041 69.041 68.203 0.839 RESID 190 (T): H 8.131 8.131 7.757 0.374 RESID 191 (T): N 114.546 114.546 119.047 -4.501 RESID 191 (T): HA 4.092 4.092 3.916 0.176 RESID 191 (T): CA 64.801 64.801 67.609 -2.808 RESID 191 (T): CB 69.145 69.145 68.162 0.983 RESID 191 (T): H 8.011 8.011 7.978 0.033 RESID 192 (T): N 117.876 117.876 113.198 4.678 RESID 192 (T): HA 4.373 4.373 4.666 -0.293 RESID 192 (T): CA 64.935 64.935 65.439 -0.504 RESID 192 (T): CB 69.043 69.043 68.323 0.720 RESID 192 (T): H 8.224 8.224 7.606 0.618 RESID 193 (T): N 116.232 116.232 118.444 -2.212 RESID 193 (T): HA 4.204 4.204 4.123 0.081 RESID 193 (T): CA 64.311 64.311 65.436 -1.125 RESID 193 (T): CB 68.981 68.981 68.586 0.395 RESID 193 (T): H 7.805 7.805 7.507 0.298 RESID 194 (K): N 119.843 119.843 118.504 1.339 RESID 194 (K): HA 4.384 4.384 4.368 0.016 RESID 194 (K): CA 56.220 56.220 55.629 0.591 RESID 194 (K): CB 32.527 32.527 32.509 0.018 RESID 194 (K): H 7.504 7.504 7.840 -0.336 RESID 195 (G): N 107.946 107.946 107.582 0.364 RESID 195 (G): CA 45.431 45.431 45.162 0.269 RESID 195 (G): H 7.924 7.924 7.566 0.358 RESID 196 (E): N 120.063 120.063 120.124 -0.061 RESID 196 (E): HA 4.255 4.255 4.665 -0.410 RESID 196 (E): CA 55.597 55.597 54.789 0.808 RESID 196 (E): CB 31.073 31.073 32.653 -1.580 RESID 196 (E): H 7.465 7.465 8.243 -0.778 RESID 197 (N): N 119.350 119.350 119.207 0.143 RESID 197 (N): HA 4.657 4.657 5.094 -0.437 RESID 197 (N): CA 52.673 52.673 53.099 -0.426 RESID 197 (N): CB 40.827 40.827 40.441 0.386 RESID 197 (N): H 8.458 8.458 8.434 0.024 RESID 198 (F): N 121.688 121.688 120.018 1.670 RESID 198 (F): HA 5.317 5.317 4.994 0.323 RESID 198 (F): CA 56.571 56.571 56.683 -0.112 RESID 198 (F): CB 40.093 40.093 42.882 -2.788 RESID 198 (F): H 8.709 8.709 8.750 -0.041 RESID 199 (T): N 115.904 115.904 115.309 0.595 RESID 199 (T): HA 4.624 4.624 4.574 0.050 RESID 199 (T): CA 60.343 60.343 61.034 -0.691 RESID 199 (T): CB 72.033 72.033 70.589 1.444 RESID 199 (T): H 9.547 9.547 8.987 0.560 RESID 200 (E): N 119.988 119.988 120.874 -0.886 RESID 200 (E): HA 4.067 4.067 3.992 0.075 RESID 200 (E): CA 60.027 60.027 59.813 0.214 RESID 200 (E): CB 28.976 28.976 28.689 0.287 RESID 200 (E): H 9.132 9.132 8.924 0.208 RESID 201 (T): N 116.221 116.221 115.996 0.225 RESID 201 (T): HA 3.796 3.796 4.180 -0.384 RESID 201 (T): CA 66.781 66.781 66.121 0.660 RESID 201 (T): CB 68.581 68.581 68.227 0.354 RESID 201 (T): H 7.934 7.934 8.160 -0.226 RESID 202 (D): N 120.001 120.001 123.263 -3.262 RESID 202 (D): HA 4.598 4.598 4.592 0.006 RESID 202 (D): CA 57.984 57.984 58.315 -0.331 RESID 202 (D): CB 41.756 41.756 41.024 0.732 RESID 202 (D): H 7.503 7.503 8.209 -0.706 RESID 203 (V): N 119.529 119.529 119.286 0.243 RESID 203 (V): HA 3.279 3.279 3.555 -0.276 RESID 203 (V): CA 67.817 67.817 66.623 1.194 RESID 203 (V): CB 31.528 31.528 31.575 -0.047 RESID 203 (V): H 8.209 8.209 7.869 0.340 RESID 204 (K): N 119.051 119.051 120.298 -1.247 RESID 204 (K): HA 4.082 4.082 4.206 -0.124 RESID 204 (K): CA 59.268 59.268 59.285 -0.017 RESID 204 (K): CB 31.979 31.979 32.694 -0.715 RESID 204 (K): H 7.714 7.714 7.905 -0.191 RESID 205 (M): N 118.581 118.581 116.686 1.895 RESID 205 (M): HA 4.167 4.167 4.448 -0.281 RESID 205 (M): CA 59.984 59.984 58.534 1.450 RESID 205 (M): CB 32.933 32.933 33.242 -0.309 RESID 205 (M): H 8.182 8.182 8.234 -0.052 RESID 206 (M): N 118.259 118.259 117.531 0.728 RESID 206 (M): HA 3.561 3.561 4.045 -0.484 RESID 206 (M): CA 59.967 59.967 58.413 1.554 RESID 206 (M): CB 33.824 33.824 31.719 2.105 RESID 206 (M): H 8.691 8.691 8.014 0.677 RESID 207 (E): N 118.878 118.878 120.034 -1.156 RESID 207 (E): HA 3.658 3.658 3.891 -0.233 RESID 207 (E): CA 60.702 60.702 59.180 1.522 RESID 207 (E): CB 29.000 29.000 29.475 -0.475 RESID 207 (E): H 8.544 8.544 7.856 0.688 RESID 208 (R): N 116.694 116.694 117.865 -1.171 RESID 208 (R): HA 4.228 4.228 4.046 0.182 RESID 208 (R): CA 58.554 58.554 58.893 -0.339 RESID 208 (R): CB 30.136 30.136 29.864 0.272 RESID 208 (R): H 7.289 7.289 7.616 -0.327 RESID 209 (V): N 119.035 119.035 116.018 3.017 RESID 209 (V): HA 3.837 3.837 4.064 -0.227 RESID 209 (V): CA 65.766 65.766 65.324 0.442 RESID 209 (V): CB 32.213 32.213 31.468 0.745 RESID 209 (V): H 8.279 8.279 7.294 0.985 RESID 210 (V): N 121.668 121.668 116.398 5.270 RESID 210 (V): HA 3.597 3.597 3.791 -0.194 RESID 210 (V): CA 66.639 66.639 65.488 1.151 RESID 210 (V): CB 31.097 31.097 30.330 0.767 RESID 210 (V): H 9.183 9.183 7.555 1.628 RESID 211 (E): N 120.770 120.770 120.833 -0.063 RESID 211 (E): HA 3.603 3.603 3.854 -0.251 RESID 211 (E): CA 61.132 61.132 60.024 1.108 RESID 211 (E): CB 29.153 29.153 29.025 0.128 RESID 211 (E): H 8.041 8.041 7.602 0.439 RESID 212 (Q): N 114.580 114.580 117.063 -2.483 RESID 212 (Q): HA 3.662 3.662 4.142 -0.480 RESID 212 (Q): CA 58.509 58.509 57.495 1.014 RESID 212 (Q): CB 27.824 27.824 28.273 -0.449 RESID 212 (Q): H 7.096 7.096 7.711 -0.615 RESID 213 (M): N 119.748 119.748 121.382 -1.634 RESID 213 (M): HA 4.167 4.167 4.298 -0.131 RESID 213 (M): CA 59.928 59.928 58.796 1.132 RESID 213 (M): CB 34.529 34.529 32.715 1.813 RESID 213 (M): H 8.145 8.145 7.798 0.347 RESID 214 (C): N 119.538 119.538 119.761 -0.223 RESID 214 (C): HA 4.427 4.427 4.146 0.281 RESID 214 (C): CA 59.838 59.838 62.329 -2.491 RESID 214 (C): CB 41.798 41.798 25.580 16.218 RESID 214 (C): H 9.275 9.275 8.175 1.100 RESID 215 (I): N 123.982 123.982 120.820 3.162 RESID 215 (I): HA 3.579 3.579 3.916 -0.337 RESID 215 (I): CA 66.649 66.649 65.664 0.985 RESID 215 (I): CB 38.152 38.152 37.924 0.228 RESID 215 (I): H 8.434 8.434 7.827 0.607 RESID 216 (T): N 118.728 118.728 116.519 2.209 RESID 216 (T): HA 3.835 3.835 3.979 -0.144 RESID 216 (T): CA 67.425 67.425 67.044 0.381 RESID 216 (T): CB 68.035 68.035 68.338 -0.303 RESID 216 (T): H 8.097 8.097 7.960 0.137 RESID 217 (Q): N 122.368 122.368 120.721 1.647 RESID 217 (Q): HA 3.662 3.662 4.147 -0.485 RESID 217 (Q): CA 58.462 58.462 58.236 0.226 RESID 217 (Q): CB 28.075 28.075 28.430 -0.355 RESID 217 (Q): H 8.637 8.637 7.792 0.845 RESID 218 (Y): N 121.512 121.512 122.841 -1.329 RESID 218 (Y): HA 2.929 2.929 3.967 -1.038 RESID 218 (Y): CA 61.904 61.904 61.638 0.266 RESID 218 (Y): CB 37.075 37.075 38.316 -1.241 RESID 218 (Y): H 8.705 8.705 8.929 -0.224 RESID 219 (K): N 120.801 120.801 117.548 3.253 RESID 219 (K): HA 3.667 3.667 3.565 0.102 RESID 219 (K): CA 60.001 60.001 58.077 1.924 RESID 219 (K): CB 31.732 31.732 31.386 0.346 RESID 219 (K): H 8.232 8.232 8.346 -0.114 RESID 220 (R): HA 3.978 3.978 3.937 0.041 RESID 220 (R): CA 59.013 59.013 59.400 -0.387 RESID 220 (R): CB 30.028 30.028 30.218 -0.190 RESID 221 (E): N 119.690 119.690 118.139 1.551 RESID 221 (E): HA 4.035 4.035 4.159 -0.124 RESID 221 (E): CA 58.006 58.006 58.305 -0.299 RESID 221 (E): CB 29.270 29.270 29.076 0.194 RESID 221 (E): H 8.521 8.521 8.141 0.380 RESID 222 (S): N 115.963 115.963 116.208 -0.245 RESID 222 (S): HA 3.884 3.884 3.904 -0.020 RESID 222 (S): CA 61.500 61.500 61.780 -0.280 RESID 222 (S): CB 62.207 62.207 62.066 0.140 RESID 222 (S): H 8.543 8.543 8.324 0.219 RESID 223 (Q): N 120.695 120.695 120.148 0.547 RESID 223 (Q): HA 4.152 4.152 3.690 0.462 RESID 223 (Q): CA 58.646 58.646 58.240 0.406 RESID 223 (Q): CB 28.299 28.299 28.436 -0.137 RESID 223 (Q): H 7.486 7.486 7.520 -0.034 RESID 224 (A): N 120.905 120.905 121.671 -0.766 RESID 224 (A): HA 4.169 4.169 4.081 0.088 RESID 224 (A): CA 54.404 54.404 54.580 -0.175 RESID 224 (A): CB 18.233 18.233 18.104 0.129 RESID 224 (A): H 7.497 7.497 7.455 0.042 RESID 225 (Y): N 119.969 119.969 120.588 -0.619 RESID 225 (Y): HA 4.080 4.080 4.124 -0.044 RESID 225 (Y): CA 61.060 61.060 61.426 -0.366 RESID 225 (Y): CB 39.008 39.008 38.582 0.426 RESID 225 (Y): H 8.215 8.215 7.686 0.529 RESID 226 (Y): N 117.988 117.988 116.848 1.140 RESID 226 (Y): HA 4.319 4.319 3.998 0.321 RESID 226 (Y): CA 59.543 59.543 58.644 0.899 RESID 226 (Y): CB 37.769 37.769 36.750 1.019 RESID 226 (Y): H 8.022 8.022 8.531 -0.509 RESID 227 (Q): N 118.911 118.911 118.521 0.390 RESID 227 (Q): HA 4.189 4.189 4.078 0.111 RESID 227 (Q): CA 57.002 57.002 58.237 -1.235 RESID 227 (Q): CB 28.740 28.740 27.942 0.798 RESID 227 (Q): H 7.838 7.838 7.748 0.090 RESID 228 (R): N 119.910 119.910 119.164 0.746 RESID 228 (R): HA 4.207 4.207 4.081 0.126 RESID 228 (R): CA 57.338 57.338 57.485 -0.147 RESID 228 (R): CB 30.390 30.390 30.000 0.390 RESID 228 (R): H 7.862 7.862 8.067 -0.205 RESID 229 (G): N 108.627 108.627 105.113 3.514 RESID 229 (G): CA 45.477 45.477 44.667 0.810 RESID 229 (G): H 8.092 8.092 7.585 0.507 RESID 230 (S): N 115.141 115.141 114.036 1.105 RESID 230 (S): HA 4.330 4.330 3.900 0.430 RESID 230 (S): CA 58.650 58.650 58.758 -0.108 RESID 230 (S): CB 63.641 63.641 61.937 1.704 RESID 230 (S): H 8.050 8.050 7.877 0.173 N HA C CA CB H RESID 92 (G): 2.182 ----- ----- -0.194 ----- -0.691 RESID 93 (G): 2.196 ----- ----- -0.705 ----- -2.441 RESID 94 (G): 1.552 ----- ----- -0.708 ----- -1.147 RESID 95 (T): 0.752 -0.787 ----- 0.144 -0.587 -0.928 RESID 96 (H): 2.106 -0.669 ----- 0.139 -1.792 0.035 RESID 97 (S): 0.959 -0.189 ----- 0.580 -1.318 -0.239 RESID 98 (Q): 1.337 -0.581 ----- 0.348 -2.880 -0.425 RESID 99 (W): -3.305 -0.513 ----- -0.280 -1.846 -0.676 RESID 100 (N): -0.651 0.318 ----- 1.103 -1.933 0.474 RESID 101 (K): 1.454 0.397 ----- -0.274 0.033 -0.024 RESID 102 (P): ----- 0.116 ----- -0.446 -0.313 ----- RESID 103 (S): 4.799 -0.137 ----- 0.755 -1.694 0.848 RESID 104 (K): 2.954 -0.055 ----- -0.254 -0.064 -0.336 RESID 105 (P): ----- -0.134 ----- 0.289 -0.563 ----- RESID 106 (K): 2.665 -0.271 ----- 0.641 -1.239 0.212 RESID 107 (T): 0.918 -0.246 ----- -0.061 0.121 -0.222 RESID 108 (N): -1.029 -0.166 ----- 0.303 -2.295 -0.015 RESID 109 (M): 0.637 -0.130 ----- 0.833 -1.298 0.046 RESID 110 (K): 0.301 0.040 ----- -0.185 0.109 -0.001 RESID 111 (H): -1.303 -0.290 ----- 0.527 -2.208 0.044 RESID 112 (M): 1.902 -0.585 ----- -0.201 -1.540 -0.451 RESID 113 (A): 2.261 -0.930 ----- 0.728 -2.084 -0.612 RESID 114 (G): 0.931 ----- ----- -0.146 ----- -2.013 RESID 115 (A): -0.696 -0.278 ----- 0.541 -0.614 -0.127 RESID 116 (A): 0.721 -0.382 ----- 0.705 -0.342 0.022 RESID 117 (A): 2.134 -0.244 ----- 0.281 -1.600 -0.089 RESID 118 (A): -0.686 -0.397 ----- 0.774 0.512 -0.810 RESID 119 (G): -1.660 ----- ----- -0.639 ----- -0.031 RESID 120 (A): -1.810 -0.020 ----- 0.280 -0.176 0.404 RESID 121 (V): 5.547 0.371 ----- -1.092 2.929 -0.632 RESID 122 (V): 2.755 0.095 ----- -1.251 0.288 0.937 RESID 123 (G): 0.244 ----- ----- 0.197 ----- -0.413 RESID 124 (G): 1.021 ----- ----- 0.336 ----- -0.030 RESID 125 (L): -0.097 0.209 ----- -1.302 0.537 0.501 RESID 126 (G): 4.967 ----- ----- 0.108 ----- 0.016 RESID 127 (G): 3.169 ----- ----- 0.279 ----- 0.999 RESID 128 (Y): -1.670 0.032 ----- 0.370 0.579 0.051 RESID 129 (M): 4.457 0.026 ----- 0.125 -2.126 0.414 RESID 130 (L): 5.815 -0.988 ----- 0.609 -2.530 -0.022 RESID 131 (G): 6.717 ----- ----- 0.007 ----- 0.419 RESID 132 (S): -3.713 0.027 ----- -0.493 0.719 0.067 RESID 133 (A): 2.452 -0.089 ----- 1.079 -3.002 0.609 RESID 134 (M): 0.775 -0.221 ----- -0.083 2.043 0.204 RESID 135 (S): -1.120 -0.035 ----- -0.541 -0.618 -0.146 RESID 136 (R): 2.402 -0.258 ----- 0.708 -1.221 0.006 RESID 137 (P): ----- -0.159 ----- 0.242 -0.193 ----- RESID 138 (I): 2.387 0.042 ----- 0.488 -3.269 0.339 RESID 139 (I): -0.820 0.103 ----- 0.504 -1.339 -1.170 RESID 140 (H): 1.551 0.157 ----- -0.320 1.269 0.736 RESID 141 (F): 0.519 -0.247 ----- 0.239 1.610 0.781 RESID 142 (G): 3.225 ----- ----- -0.458 ----- 1.135 RESID 143 (S): -2.123 0.216 ----- -0.588 1.534 -0.132 RESID 144 (D): 1.144 0.105 ----- -0.108 -0.281 0.371 RESID 145 (Y): 3.560 -0.269 ----- 1.748 0.679 0.871 RESID 146 (E): -1.085 -0.934 ----- 0.644 0.603 0.177 RESID 147 (D): -0.562 -0.285 ----- 1.108 -0.087 -0.438 RESID 148 (R): 1.357 -0.241 ----- 0.644 -0.047 0.028 RESID 149 (Y): -1.962 -0.403 ----- 2.235 -0.076 0.641 RESID 150 (Y): -0.417 0.681 ----- 2.313 0.373 0.763 RESID 151 (R): 1.537 0.513 ----- 1.920 0.051 0.524 RESID 152 (E): -1.922 -0.041 ----- -0.993 0.050 0.298 RESID 153 (N): -1.636 -0.025 ----- 0.821 3.072 0.099 RESID 154 (M): -2.146 0.006 ----- 0.786 -1.343 0.741 RESID 155 (H): 0.981 -0.154 ----- -1.005 -0.511 0.760 RESID 156 (R): 2.247 -0.323 ----- -0.381 -0.261 -0.105 RESID 157 (Y): 1.464 0.256 ----- -1.119 -3.046 0.002 RESID 158 (P): ----- -0.043 ----- 1.171 -0.828 ----- RESID 159 (N): 0.072 0.037 ----- -1.318 -0.687 0.148 RESID 160 (Q): -2.790 -0.151 ----- -0.279 0.456 -0.202 RESID 161 (V): -1.570 0.361 ----- -1.536 -0.778 0.221 RESID 162 (Y): -2.885 -0.123 ----- 0.678 0.741 -0.221 RESID 163 (Y): -8.643 -0.535 ----- -0.855 0.088 -0.172 RESID 165 (P): ----- 0.028 ----- -0.550 0.062 ----- RESID 166 (M): 2.269 0.443 ----- 1.803 1.154 0.674 RESID 167 (D): -3.458 -0.098 ----- -1.066 -4.397 0.007 RESID 168 (E): -2.686 0.001 ----- 1.790 0.950 -0.276 RESID 170 (S): -0.651 0.178 ----- -0.274 0.670 0.125 RESID 172 (Q): 1.942 0.297 ----- 4.948 -3.216 0.299 RESID 173 (N): -3.729 0.002 ----- 1.176 -0.791 -0.481 RESID 174 (N): -0.373 -0.013 ----- 0.682 -0.212 0.126 RESID 175 (F): ----- ----- ----- ----- 1.322 ----- RESID 176 (V): -0.565 0.922 ----- 2.059 1.758 1.694 RESID 177 (H): -1.856 0.184 ----- -0.890 -1.425 0.399 RESID 178 (D): -1.164 -0.099 ----- 0.522 0.982 -0.151 RESID 179 (C): -2.559 0.366 ----- -3.606 14.630 0.332 RESID 180 (V): 4.118 0.007 ----- 0.042 0.755 0.725 RESID 181 (N): -2.989 -0.105 ----- 0.393 0.531 -0.019 RESID 182 (I): -1.404 0.026 ----- -2.031 -0.129 -0.002 RESID 183 (T): 0.410 0.023 ----- 1.196 -0.276 -0.149 RESID 184 (I): -0.442 -0.201 ----- 3.188 -1.004 0.635 RESID 185 (K): 1.792 0.195 ----- -0.171 -0.038 -0.148 RESID 186 (Q): -1.611 0.105 ----- -0.814 -0.155 0.173 RESID 187 (H): -1.862 0.198 ----- -0.030 1.806 0.606 RESID 188 (T): -1.178 0.325 ----- 0.712 0.222 0.114 RESID 189 (V): 1.795 0.012 ----- 0.358 0.279 -0.106 RESID 190 (T): 2.139 0.011 ----- -1.475 0.839 0.374 RESID 191 (T): -4.501 0.176 ----- -2.808 0.983 0.033 RESID 192 (T): 4.678 -0.293 ----- -0.504 0.720 0.618 RESID 193 (T): -2.212 0.081 ----- -1.125 0.395 0.298 RESID 194 (K): 1.339 0.016 ----- 0.591 0.018 -0.336 RESID 195 (G): 0.364 ----- ----- 0.269 ----- 0.358 RESID 196 (E): -0.061 -0.410 ----- 0.808 -1.580 -0.778 RESID 197 (N): 0.143 -0.437 ----- -0.426 0.386 0.024 RESID 198 (F): 1.670 0.323 ----- -0.112 -2.788 -0.041 RESID 199 (T): 0.595 0.050 ----- -0.691 1.444 0.560 RESID 200 (E): -0.886 0.075 ----- 0.214 0.287 0.208 RESID 201 (T): 0.225 -0.384 ----- 0.660 0.354 -0.226 RESID 202 (D): -3.262 0.006 ----- -0.331 0.732 -0.706 RESID 203 (V): 0.243 -0.276 ----- 1.194 -0.047 0.340 RESID 204 (K): -1.247 -0.124 ----- -0.017 -0.715 -0.191 RESID 205 (M): 1.895 -0.281 ----- 1.450 -0.309 -0.052 RESID 206 (M): 0.728 -0.484 ----- 1.554 2.105 0.677 RESID 207 (E): -1.156 -0.233 ----- 1.522 -0.475 0.688 RESID 208 (R): -1.171 0.182 ----- -0.339 0.272 -0.327 RESID 209 (V): 3.017 -0.227 ----- 0.442 0.745 0.985 RESID 210 (V): 5.270 -0.194 ----- 1.151 0.767 1.628 RESID 211 (E): -0.063 -0.251 ----- 1.108 0.128 0.439 RESID 212 (Q): -2.483 -0.480 ----- 1.014 -0.449 -0.615 RESID 213 (M): -1.634 -0.131 ----- 1.132 1.813 0.347 RESID 214 (C): -0.223 0.281 ----- -2.491 16.218 1.100 RESID 215 (I): 3.162 -0.337 ----- 0.985 0.228 0.607 RESID 216 (T): 2.209 -0.144 ----- 0.381 -0.303 0.137 RESID 217 (Q): 1.647 -0.485 ----- 0.226 -0.355 0.845 RESID 218 (Y): -1.329 -1.038 ----- 0.266 -1.241 -0.224 RESID 219 (K): 3.253 0.102 ----- 1.924 0.346 -0.114 RESID 220 (R): ----- 0.041 ----- -0.387 -0.190 ----- RESID 221 (E): 1.551 -0.124 ----- -0.299 0.194 0.380 RESID 222 (S): -0.245 -0.020 ----- -0.280 0.140 0.219 RESID 223 (Q): 0.547 0.462 ----- 0.406 -0.137 -0.034 RESID 224 (A): -0.766 0.088 ----- -0.175 0.129 0.042 RESID 225 (Y): -0.619 -0.044 ----- -0.366 0.426 0.529 RESID 226 (Y): 1.140 0.321 ----- 0.899 1.019 -0.509 RESID 227 (Q): 0.390 0.111 ----- -1.235 0.798 0.090 RESID 228 (R): 0.746 0.126 ----- -0.147 0.390 -0.205 RESID 229 (G): 3.514 ----- ----- 0.810 ----- 0.507 RESID 230 (S): 1.105 0.430 ----- -0.108 1.704 0.173 DATA CS_STAT_INFO N RMS: 2.371 ppm Count: 130 Average Difference: -0.412 +/- 2.344 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 149 Average Difference: 0.088 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.083 ppm Count: 136 Average Difference: -0.193 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 2.355 ppm Count: 124 Average Difference: -0.048 +/- 2.364 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 130 Average Difference: -0.084 +/- 0.592 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 91 (Q): N 119.729 119.729 120.211 -0.482 RESID 91 (Q): HA 4.407 4.407 4.458 -0.051 RESID 91 (Q): CA 55.969 55.969 56.017 -0.048 RESID 91 (Q): CB 29.576 29.576 29.416 0.160 RESID 91 (Q): H 8.267 8.267 8.558 -0.291 RESID 92 (G): N 110.081 110.081 108.004 2.077 RESID 92 (G): CA 45.115 45.115 44.104 1.011 RESID 92 (G): H 8.515 8.515 8.424 0.091 RESID 93 (G): N 108.748 108.748 105.698 3.050 RESID 93 (G): CA 45.228 45.228 46.616 -1.388 RESID 93 (G): H 8.331 8.331 10.765 -2.434 RESID 94 (G): N 108.857 108.857 107.306 1.551 RESID 94 (G): CA 45.172 45.172 45.096 0.076 RESID 94 (G): H 8.362 8.362 8.323 0.039 RESID 95 (T): N 113.538 113.538 112.962 0.576 RESID 95 (T): HA 4.282 4.282 4.511 -0.229 RESID 95 (T): CA 61.906 61.906 61.549 0.357 RESID 95 (T): CB 69.711 69.711 69.757 -0.046 RESID 95 (T): H 8.129 8.129 7.744 0.385 RESID 96 (H): N 121.027 121.027 124.469 -3.442 RESID 96 (H): HA 4.713 4.713 4.674 0.039 RESID 96 (H): CA 55.169 55.169 56.615 -1.446 RESID 96 (H): CB 29.575 29.575 30.408 -0.833 RESID 96 (H): H 8.497 8.497 8.604 -0.107 RESID 97 (S): N 117.031 117.031 119.955 -2.924 RESID 97 (S): HA 4.405 4.405 4.420 -0.015 RESID 97 (S): CA 58.379 58.379 58.240 0.139 RESID 97 (S): CB 63.535 63.535 63.925 -0.390 RESID 97 (S): H 8.275 8.275 8.278 -0.003 RESID 98 (Q): N 122.084 122.084 123.367 -1.283 RESID 98 (Q): HA 4.279 4.279 4.592 -0.313 RESID 98 (Q): CA 55.970 55.970 55.581 0.389 RESID 98 (Q): CB 29.157 29.157 30.461 -1.304 RESID 98 (Q): H 8.462 8.462 8.430 0.032 RESID 99 (W): N 121.630 121.630 129.237 -7.607 RESID 99 (W): HA 4.676 4.676 4.735 -0.059 RESID 99 (W): CA 57.046 57.046 56.986 0.060 RESID 99 (W): CB 29.440 29.440 30.485 -1.045 RESID 99 (W): H 8.086 8.086 8.459 -0.373 RESID 100 (N): N 120.591 120.591 122.776 -2.185 RESID 100 (N): HA 4.602 4.602 4.485 0.117 RESID 100 (N): CA 52.675 52.675 51.722 0.953 RESID 100 (N): CB 38.781 38.781 40.676 -1.895 RESID 100 (N): H 8.095 8.095 7.892 0.203 RESID 101 (K): N 122.656 122.656 118.753 3.903 RESID 101 (K): HA 4.435 4.435 4.315 0.120 RESID 101 (K): CA 54.139 54.139 53.710 0.429 RESID 101 (K): CB 32.474 32.474 32.221 0.253 RESID 101 (K): H 7.985 7.985 7.952 0.033 RESID 102 (P): HA 4.425 4.425 4.452 -0.027 RESID 102 (P): CA 63.065 63.065 63.836 -0.771 RESID 102 (P): CB 32.056 32.056 32.230 -0.174 RESID 103 (S): N 116.881 116.881 112.934 3.947 RESID 103 (S): HA 4.430 4.430 4.879 -0.449 RESID 103 (S): CA 57.973 57.973 57.489 0.484 RESID 103 (S): CB 63.669 63.669 64.749 -1.080 RESID 103 (S): H 8.420 8.420 7.744 0.676 RESID 104 (K): N 124.163 124.163 122.502 1.661 RESID 104 (K): HA 4.620 4.620 4.853 -0.233 RESID 104 (K): CA 54.160 54.160 53.599 0.562 RESID 104 (K): CB 32.606 32.606 32.607 -0.001 RESID 104 (K): H 8.321 8.321 8.442 -0.121 RESID 105 (P): HA 4.412 4.412 4.468 -0.056 RESID 105 (P): CA 63.012 63.012 62.831 0.181 RESID 105 (P): CB 32.152 32.152 32.272 -0.120 RESID 106 (K): N 122.072 122.072 120.718 1.354 RESID 106 (K): HA 4.338 4.338 4.639 -0.301 RESID 106 (K): CA 56.299 56.299 55.455 0.844 RESID 106 (K): CB 32.928 32.928 35.164 -2.236 RESID 106 (K): H 8.516 8.516 8.069 0.447 RESID 107 (T): N 115.252 115.252 115.274 -0.022 RESID 107 (T): HA 4.323 4.323 4.571 -0.248 RESID 107 (T): CA 61.523 61.523 61.988 -0.465 RESID 107 (T): CB 69.778 69.778 69.219 0.559 RESID 107 (T): H 8.133 8.133 8.409 -0.276 RESID 108 (N): N 121.344 121.344 121.424 -0.080 RESID 108 (N): HA 4.712 4.712 4.825 -0.113 RESID 108 (N): CA 53.019 53.019 53.164 -0.145 RESID 108 (N): CB 38.728 38.728 38.640 0.088 RESID 108 (N): H 8.537 8.537 8.646 -0.109 RESID 109 (M): N 121.309 121.309 119.678 1.631 RESID 109 (M): HA 4.437 4.437 4.633 -0.196 RESID 109 (M): CA 55.446 55.446 56.200 -0.754 RESID 109 (M): CB 32.809 32.809 33.650 -0.841 RESID 109 (M): H 8.346 8.346 8.027 0.319 RESID 110 (K): N 122.292 122.292 120.604 1.688 RESID 110 (K): HA 4.237 4.237 4.678 -0.441 RESID 110 (K): CA 56.394 56.394 55.670 0.724 RESID 110 (K): CB 32.923 32.923 34.632 -1.708 RESID 110 (K): H 8.300 8.300 8.313 -0.013 RESID 111 (H): N 120.193 120.193 120.766 -0.573 RESID 111 (H): HA 4.642 4.642 4.885 -0.243 RESID 111 (H): CA 55.391 55.391 55.679 -0.288 RESID 111 (H): CB 29.501 29.501 30.358 -0.857 RESID 111 (H): H 8.406 8.406 8.606 -0.200 RESID 112 (M): N 122.529 122.529 122.832 -0.303 RESID 112 (M): HA 4.464 4.464 4.657 -0.193 RESID 112 (M): CA 55.125 55.125 54.457 0.668 RESID 112 (M): CB 32.930 32.930 35.074 -2.144 RESID 112 (M): H 8.326 8.326 8.664 -0.338 RESID 113 (A): N 125.642 125.642 122.732 2.910 RESID 113 (A): HA 4.315 4.315 4.573 -0.258 RESID 113 (A): CA 52.521 52.521 51.905 0.616 RESID 113 (A): CB 19.181 19.181 21.315 -2.134 RESID 113 (A): H 8.370 8.370 8.300 0.070 RESID 114 (G): N 108.473 108.473 106.886 1.587 RESID 114 (G): CA 45.175 45.175 45.296 -0.121 RESID 114 (G): H 8.373 8.373 9.147 -0.774 RESID 115 (A): N 123.872 123.872 122.269 1.603 RESID 115 (A): HA 4.316 4.316 4.816 -0.500 RESID 115 (A): CA 52.496 52.496 53.192 -0.696 RESID 115 (A): CB 19.181 19.181 19.936 -0.755 RESID 115 (A): H 8.134 8.134 9.072 -0.938 RESID 116 (A): N 123.172 123.172 125.799 -2.627 RESID 116 (A): HA 4.287 4.287 4.242 0.045 RESID 116 (A): CA 52.464 52.464 52.687 -0.223 RESID 116 (A): CB 19.180 19.180 19.317 -0.137 RESID 116 (A): H 8.268 8.268 8.508 -0.240 RESID 117 (A): N 123.253 123.253 122.535 0.718 RESID 117 (A): HA 4.277 4.277 4.661 -0.384 RESID 117 (A): CA 52.383 52.383 52.066 0.317 RESID 117 (A): CB 19.156 19.156 18.532 0.624 RESID 117 (A): H 8.169 8.169 7.877 0.292 RESID 118 (A): N 123.225 123.225 125.088 -1.863 RESID 118 (A): HA 4.282 4.282 4.487 -0.205 RESID 118 (A): CA 52.469 52.469 51.785 0.684 RESID 118 (A): CB 19.129 19.129 20.605 -1.476 RESID 118 (A): H 8.204 8.204 7.955 0.249 RESID 119 (G): N 107.906 107.906 106.665 1.241 RESID 119 (G): CA 45.089 45.089 44.853 0.236 RESID 119 (G): H 8.271 8.271 8.294 -0.023 RESID 120 (A): N 123.540 123.540 124.759 -1.219 RESID 120 (A): HA 4.339 4.339 4.351 -0.012 RESID 120 (A): CA 52.282 52.282 52.646 -0.364 RESID 120 (A): CB 19.432 19.432 18.831 0.601 RESID 120 (A): H 8.039 8.039 7.807 0.232 RESID 121 (V): N 119.579 119.579 115.559 4.020 RESID 121 (V): HA 4.117 4.117 3.769 0.348 RESID 121 (V): CA 62.142 62.142 63.625 -1.483 RESID 121 (V): CB 32.673 32.673 30.642 2.031 RESID 121 (V): H 8.109 8.109 8.783 -0.674 RESID 122 (V): N 124.655 124.655 121.532 3.123 RESID 122 (V): HA 4.081 4.081 3.994 0.087 RESID 122 (V): CA 62.430 62.430 63.943 -1.513 RESID 122 (V): CB 32.675 32.675 31.716 0.959 RESID 122 (V): H 8.262 8.262 7.464 0.798 RESID 123 (G): N 113.165 113.165 108.679 4.486 RESID 123 (G): CA 45.264 45.264 44.581 0.683 RESID 123 (G): H 8.528 8.528 8.376 0.152 RESID 124 (G): N 108.440 108.440 108.393 0.047 RESID 124 (G): CA 45.264 45.264 45.681 -0.416 RESID 124 (G): H 8.245 8.245 8.045 0.200 RESID 125 (L): N 121.679 121.679 120.380 1.299 RESID 125 (L): HA 4.340 4.340 4.444 -0.104 RESID 125 (L): CA 54.808 54.808 55.772 -0.964 RESID 125 (L): CB 42.417 42.417 42.608 -0.191 RESID 125 (L): H 8.233 8.233 7.696 0.537 RESID 126 (G): N 109.818 109.818 107.694 2.124 RESID 126 (G): CA 46.266 46.266 45.740 0.526 RESID 126 (G): H 8.511 8.511 8.355 0.156 RESID 127 (G): N 109.485 109.485 109.608 -0.123 RESID 127 (G): CA 45.029 45.029 45.021 0.008 RESID 127 (G): H 8.374 8.374 7.864 0.510 RESID 128 (Y): N 117.683 117.683 119.417 -1.734 RESID 128 (Y): HA 4.501 4.501 4.258 0.242 RESID 128 (Y): CA 58.050 58.050 58.157 -0.107 RESID 128 (Y): CB 40.362 40.362 38.705 1.657 RESID 128 (Y): H 7.746 7.746 7.958 -0.212 RESID 129 (M): N 120.902 120.902 117.510 3.392 RESID 129 (M): HA 4.534 4.534 4.855 -0.321 RESID 129 (M): CA 53.516 53.516 53.858 -0.342 RESID 129 (M): CB 34.851 34.851 36.902 -2.051 RESID 129 (M): H 9.005 9.005 8.523 0.482 RESID 130 (L): N 121.514 121.514 117.348 4.166 RESID 130 (L): HA 4.464 4.464 5.273 -0.809 RESID 130 (L): CA 53.359 53.359 53.050 0.309 RESID 130 (L): CB 43.482 43.482 45.910 -2.428 RESID 130 (L): H 8.034 8.034 8.210 -0.176 RESID 131 (G): N 114.895 114.895 108.383 6.512 RESID 131 (G): CA 44.698 44.698 44.501 0.197 RESID 131 (G): H 9.375 9.375 8.329 1.046 RESID 132 (S): N 113.692 113.692 117.543 -3.851 RESID 132 (S): HA 4.429 4.429 4.285 0.144 RESID 132 (S): CA 58.191 58.191 59.742 -1.551 RESID 132 (S): CB 63.938 63.938 63.776 0.162 RESID 132 (S): H 8.345 8.345 8.457 -0.112 RESID 133 (A): N 125.505 125.505 122.962 2.543 RESID 133 (A): HA 4.437 4.437 4.588 -0.151 RESID 133 (A): CA 52.936 52.936 52.479 0.457 RESID 133 (A): CB 18.412 18.412 18.816 -0.404 RESID 133 (A): H 8.735 8.735 7.964 0.771 RESID 134 (M): N 120.707 120.707 119.303 1.404 RESID 134 (M): HA 4.756 4.756 4.788 -0.032 RESID 134 (M): CA 54.242 54.242 55.443 -1.201 RESID 134 (M): CB 36.727 36.727 33.024 3.703 RESID 134 (M): H 8.686 8.686 8.935 -0.249 RESID 135 (S): N 116.235 116.235 115.522 0.713 RESID 135 (S): HA 4.375 4.375 4.083 0.292 RESID 135 (S): CA 58.410 58.410 59.937 -1.526 RESID 135 (S): CB 63.016 63.016 63.448 -0.432 RESID 135 (S): H 8.397 8.397 7.884 0.513 RESID 136 (R): N 126.632 126.632 121.496 5.136 RESID 136 (R): HA 4.406 4.406 4.846 -0.440 RESID 136 (R): CA 54.783 54.783 53.688 1.095 RESID 136 (R): CB 29.040 29.040 31.984 -2.944 RESID 136 (R): H 8.668 8.668 8.556 0.112 RESID 137 (P): HA 4.422 4.422 4.634 -0.212 RESID 137 (P): CA 62.327 62.327 62.361 -0.034 RESID 137 (P): CB 32.269 32.269 32.649 -0.380 RESID 138 (I): N 122.521 122.521 119.377 3.144 RESID 138 (I): HA 4.148 4.148 4.191 -0.043 RESID 138 (I): CA 60.916 60.916 60.551 0.365 RESID 138 (I): CB 36.234 36.234 39.240 -3.006 RESID 138 (I): H 8.603 8.603 8.100 0.503 RESID 139 (I): N 126.683 126.683 125.890 0.793 RESID 139 (I): HA 3.927 3.927 3.768 0.159 RESID 139 (I): CA 58.700 58.700 58.572 0.128 RESID 139 (I): CB 39.345 39.345 40.937 -1.592 RESID 139 (I): H 6.514 6.514 8.011 -1.497 RESID 140 (H): N 121.997 121.997 121.965 0.032 RESID 140 (H): HA 4.918 4.918 4.777 0.141 RESID 140 (H): CA 54.065 54.065 54.422 -0.357 RESID 140 (H): CB 29.466 29.466 27.883 1.583 RESID 140 (H): H 8.203 8.203 7.307 0.896 RESID 141 (F): N 124.334 124.334 125.008 -0.674 RESID 141 (F): HA 4.348 4.348 4.495 -0.147 RESID 141 (F): CA 59.251 59.251 59.227 0.024 RESID 141 (F): CB 41.448 41.448 40.327 1.121 RESID 141 (F): H 10.160 10.160 9.372 0.788 RESID 142 (G): N 108.368 108.368 104.583 3.785 RESID 142 (G): CA 45.516 45.516 46.061 -0.545 RESID 142 (G): H 8.984 8.984 7.869 1.115 RESID 143 (S): N 111.819 111.819 114.509 -2.690 RESID 143 (S): HA 4.810 4.810 4.609 0.201 RESID 143 (S): CA 56.498 56.498 57.149 -0.651 RESID 143 (S): CB 65.964 65.964 64.602 1.362 RESID 143 (S): H 7.334 7.334 7.379 -0.045 RESID 144 (D): N 124.249 124.249 122.870 1.379 RESID 144 (D): HA 4.500 4.500 4.413 0.087 RESID 144 (D): CA 57.493 57.493 57.797 -0.305 RESID 144 (D): CB 40.664 40.664 40.693 -0.029 RESID 144 (D): H 9.014 9.014 8.671 0.343 RESID 145 (Y): N 118.991 118.991 115.128 3.863 RESID 145 (Y): HA 4.196 4.196 4.473 -0.277 RESID 145 (Y): CA 61.351 61.351 59.988 1.363 RESID 145 (Y): CB 38.075 38.075 37.384 0.691 RESID 145 (Y): H 8.551 8.551 7.575 0.976 RESID 146 (E): N 119.217 119.217 120.508 -1.291 RESID 146 (E): HA 3.563 3.563 4.455 -0.892 RESID 146 (E): CA 59.921 59.921 59.451 0.470 RESID 146 (E): CB 30.297 30.297 29.599 0.698 RESID 146 (E): H 7.741 7.741 7.559 0.182 RESID 147 (D): N 119.565 119.565 119.553 0.012 RESID 147 (D): HA 4.498 4.498 4.779 -0.281 RESID 147 (D): CA 58.185 58.185 56.995 1.190 RESID 147 (D): CB 40.598 40.598 40.649 -0.051 RESID 147 (D): H 8.139 8.139 8.552 -0.413 RESID 148 (R): N 120.296 120.296 119.132 1.164 RESID 148 (R): HA 4.004 4.004 4.260 -0.256 RESID 148 (R): CA 59.393 59.393 58.720 0.673 RESID 148 (R): CB 29.910 29.910 29.956 -0.046 RESID 148 (R): H 8.181 8.181 7.965 0.216 RESID 149 (Y): N 121.152 121.152 123.926 -2.774 RESID 149 (Y): HA 3.819 3.819 4.472 -0.653 RESID 149 (Y): CA 62.195 62.195 59.569 2.626 RESID 149 (Y): CB 37.808 37.808 38.035 -0.227 RESID 149 (Y): H 8.333 8.333 7.769 0.564 RESID 150 (Y): N 120.365 120.365 120.978 -0.613 RESID 150 (Y): HA 4.122 4.122 3.400 0.722 RESID 150 (Y): CA 62.969 62.969 60.722 2.247 RESID 150 (Y): CB 38.207 38.207 37.951 0.256 RESID 150 (Y): H 8.942 8.942 8.470 0.472 RESID 151 (R): N 117.982 117.982 116.610 1.372 RESID 151 (R): HA 3.938 3.938 3.446 0.492 RESID 151 (R): CA 59.940 59.940 58.266 1.674 RESID 151 (R): CB 29.731 29.731 29.714 0.017 RESID 151 (R): H 7.938 7.938 7.473 0.465 RESID 152 (E): N 116.389 116.389 118.694 -2.305 RESID 152 (E): HA 4.059 4.059 4.122 -0.063 RESID 152 (E): CA 57.990 57.990 58.997 -1.007 RESID 152 (E): CB 29.915 29.915 29.751 0.164 RESID 152 (E): H 8.068 8.068 7.815 0.253 RESID 153 (N): N 114.690 114.690 116.410 -1.720 RESID 153 (N): HA 4.406 4.406 4.370 0.036 RESID 153 (N): CA 54.814 54.814 54.346 0.468 RESID 153 (N): CB 41.178 41.178 38.049 3.129 RESID 153 (N): H 7.525 7.525 7.349 0.176 RESID 154 (M): N 119.058 119.058 121.443 -2.385 RESID 154 (M): HA 3.417 3.417 3.320 0.097 RESID 154 (M): CA 59.193 59.193 58.214 0.979 RESID 154 (M): CB 30.258 30.258 31.616 -1.358 RESID 154 (M): H 7.993 7.993 7.411 0.582 RESID 155 (H): N 116.083 116.083 116.125 -0.042 RESID 155 (H): HA 4.208 4.208 4.274 -0.066 RESID 155 (H): CA 57.382 57.382 59.142 -1.760 RESID 155 (H): CB 28.955 28.955 29.516 -0.561 RESID 155 (H): H 7.988 7.988 7.372 0.616 RESID 156 (R): N 118.993 118.993 116.931 2.062 RESID 156 (R): HA 4.133 4.133 4.423 -0.290 RESID 156 (R): CA 56.135 56.135 56.404 -0.269 RESID 156 (R): CB 30.521 30.521 30.564 -0.044 RESID 156 (R): H 7.488 7.488 7.628 -0.140 RESID 157 (Y): N 121.321 121.321 120.292 1.029 RESID 157 (Y): HA 4.991 4.991 4.828 0.163 RESID 157 (Y): CA 52.644 52.644 53.945 -1.301 RESID 157 (Y): CB 34.873 34.873 37.970 -3.097 RESID 157 (Y): H 7.433 7.433 7.546 -0.113 RESID 158 (P): HA 4.338 4.338 4.399 -0.061 RESID 158 (P): CA 63.651 63.651 62.626 1.025 RESID 158 (P): CB 32.005 32.005 33.285 -1.280 RESID 159 (N): N 116.696 116.696 116.161 0.535 RESID 159 (N): HA 4.690 4.690 4.659 0.031 RESID 159 (N): CA 51.997 51.997 53.681 -1.684 RESID 159 (N): CB 38.375 38.375 38.566 -0.192 RESID 159 (N): H 8.673 8.673 8.514 0.159 RESID 160 (Q): N 114.313 114.313 115.477 -1.164 RESID 160 (Q): HA 4.523 4.523 4.554 -0.031 RESID 160 (Q): CA 54.286 54.286 54.758 -0.472 RESID 160 (Q): CB 32.975 32.975 32.172 0.803 RESID 160 (Q): H 7.319 7.319 7.612 -0.293 RESID 161 (V): N 112.569 112.569 115.583 -3.014 RESID 161 (V): HA 4.927 4.927 4.533 0.394 RESID 161 (V): CA 58.651 58.651 59.897 -1.246 RESID 161 (V): CB 33.812 33.812 34.257 -0.445 RESID 161 (V): H 8.477 8.477 8.245 0.232 RESID 162 (Y): N 121.525 121.525 124.781 -3.256 RESID 162 (Y): HA 5.507 5.507 5.383 0.124 RESID 162 (Y): CA 57.133 57.133 56.032 1.101 RESID 162 (Y): CB 41.970 41.970 41.385 0.585 RESID 162 (Y): H 8.490 8.490 8.599 -0.109 RESID 163 (Y): N 111.081 111.081 119.232 -8.151 RESID 163 (Y): HA 4.758 4.758 5.121 -0.363 RESID 163 (Y): CA 55.367 55.367 57.056 -1.688 RESID 163 (Y): CB 40.401 40.401 39.687 0.714 RESID 163 (Y): H 8.593 8.593 8.776 -0.183 RESID 165 (P): HA 4.490 4.490 4.583 -0.093 RESID 165 (P): CA 62.967 62.967 62.751 0.216 RESID 165 (P): CB 32.372 32.372 32.546 -0.174 RESID 166 (M): N 121.408 121.408 116.624 4.784 RESID 166 (M): HA 4.438 4.438 4.007 0.431 RESID 166 (M): CA 57.081 57.081 55.287 1.794 RESID 166 (M): CB 32.165 32.165 30.521 1.643 RESID 166 (M): H 9.013 9.013 8.475 0.538 RESID 167 (D): N 119.933 119.933 119.405 0.528 RESID 167 (D): HA 4.754 4.754 4.498 0.256 RESID 167 (D): CA 52.485 52.485 56.355 -3.870 RESID 167 (D): CB 38.802 38.802 41.397 -2.595 RESID 167 (D): H 8.176 8.176 8.585 -0.409 RESID 168 (E): N 116.934 116.934 112.729 4.205 RESID 168 (E): HA 4.308 4.308 4.222 0.086 RESID 168 (E): CA 58.638 58.638 56.638 2.000 RESID 168 (E): CB 29.185 29.185 30.070 -0.885 RESID 168 (E): H 8.332 8.332 8.031 0.301 RESID 170 (S): N 116.603 116.603 116.717 -0.114 RESID 170 (S): HA 4.374 4.374 4.052 0.322 RESID 170 (S): CA 58.475 58.475 58.209 0.265 RESID 170 (S): CB 63.677 63.677 63.455 0.222 RESID 170 (S): H 8.560 8.560 6.996 1.564 RESID 172 (Q): N 120.404 120.404 118.232 2.172 RESID 172 (Q): HA 4.750 4.750 4.250 0.500 RESID 172 (Q): CA 59.899 59.899 56.173 3.725 RESID 172 (Q): CB 29.023 29.023 29.304 -0.281 RESID 172 (Q): H 8.635 8.635 8.485 0.150 RESID 173 (N): N 116.470 116.470 119.173 -2.703 RESID 173 (N): HA 4.237 4.237 4.156 0.081 RESID 173 (N): CA 56.470 56.470 55.859 0.611 RESID 173 (N): CB 37.812 37.812 38.302 -0.490 RESID 173 (N): H 8.352 8.352 9.028 -0.676 RESID 174 (N): N 118.500 118.500 117.737 0.763 RESID 174 (N): HA 4.534 4.534 4.305 0.229 RESID 174 (N): CA 55.905 55.905 55.638 0.267 RESID 174 (N): CB 37.760 37.760 37.904 -0.144 RESID 174 (N): H 8.602 8.602 8.295 0.307 RESID 175 (F): CB 39.641 39.641 38.598 1.043 RESID 176 (V): N 120.134 120.134 120.059 0.075 RESID 176 (V): HA 3.564 3.564 2.663 0.901 RESID 176 (V): CA 67.737 67.737 65.384 2.353 RESID 176 (V): CB 31.951 31.951 30.095 1.856 RESID 176 (V): H 9.002 9.002 7.271 1.731 RESID 177 (H): N 117.217 117.217 118.957 -1.740 RESID 177 (H): HA 4.304 4.304 4.095 0.209 RESID 177 (H): CA 59.781 59.781 59.002 0.779 RESID 177 (H): CB 28.264 28.264 29.780 -1.516 RESID 177 (H): H 8.330 8.330 7.755 0.575 RESID 178 (D): N 118.497 118.497 119.301 -0.804 RESID 178 (D): HA 4.500 4.500 4.551 -0.051 RESID 178 (D): CA 57.423 57.423 56.715 0.708 RESID 178 (D): CB 41.792 41.792 41.052 0.740 RESID 178 (D): H 7.696 7.696 7.867 -0.171 RESID 179 (C): N 119.012 119.012 120.265 -1.253 RESID 179 (C): HA 4.753 4.753 4.254 0.499 RESID 179 (C): CA 58.466 58.466 62.107 -3.641 RESID 179 (C): CB 40.758 40.758 25.871 14.887 RESID 179 (C): H 8.037 8.037 7.463 0.574 RESID 180 (V): N 125.063 125.063 120.364 4.699 RESID 180 (V): HA 3.667 3.667 3.586 0.081 RESID 180 (V): CA 66.293 66.293 66.430 -0.137 RESID 180 (V): CB 32.028 32.028 31.774 0.254 RESID 180 (V): H 9.212 9.212 8.567 0.645 RESID 181 (N): N 116.153 116.153 119.091 -2.938 RESID 181 (N): HA 4.311 4.311 4.391 -0.080 RESID 181 (N): CA 56.622 56.622 56.369 0.253 RESID 181 (N): CB 38.749 38.749 38.033 0.716 RESID 181 (N): H 7.626 7.626 7.552 0.074 RESID 182 (I): N 118.637 118.637 119.727 -1.090 RESID 182 (I): HA 3.787 3.787 3.726 0.061 RESID 182 (I): CA 62.078 62.078 63.964 -1.886 RESID 182 (I): CB 36.535 36.535 36.409 0.126 RESID 182 (I): H 8.610 8.610 8.634 -0.024 RESID 183 (T): N 118.229 118.229 117.751 0.478 RESID 183 (T): HA 4.097 4.097 4.060 0.037 RESID 183 (T): CA 68.834 68.834 67.315 1.519 RESID 183 (T): CB 68.258 68.258 68.781 -0.523 RESID 183 (T): H 8.140 8.140 7.876 0.264 RESID 184 (I): N 120.906 120.906 121.468 -0.562 RESID 184 (I): HA 3.666 3.666 3.915 -0.249 RESID 184 (I): CA 66.259 66.259 62.983 3.276 RESID 184 (I): CB 36.824 36.824 37.859 -1.035 RESID 184 (I): H 8.450 8.450 7.901 0.549 RESID 185 (K): N 123.208 123.208 121.446 1.762 RESID 185 (K): HA 4.067 4.067 3.846 0.221 RESID 185 (K): CA 59.987 59.987 60.263 -0.276 RESID 185 (K): CB 32.119 32.119 32.163 -0.044 RESID 185 (K): H 8.067 8.067 8.486 -0.419 RESID 186 (Q): N 116.879 116.879 118.441 -1.562 RESID 186 (Q): HA 4.059 4.059 4.023 0.036 RESID 186 (Q): CA 58.010 58.010 59.015 -1.005 RESID 186 (Q): CB 27.982 27.982 28.357 -0.375 RESID 186 (Q): H 8.493 8.493 8.504 -0.011 RESID 187 (H): N 119.676 119.676 121.023 -1.347 RESID 187 (H): HA 4.579 4.579 4.423 0.156 RESID 187 (H): CA 59.465 59.465 59.485 -0.020 RESID 187 (H): CB 31.628 31.628 29.709 1.919 RESID 187 (H): H 8.435 8.435 7.845 0.590 RESID 188 (T): N 114.500 114.500 115.982 -1.482 RESID 188 (T): HA 4.090 4.090 3.822 0.268 RESID 188 (T): CA 66.210 66.210 65.772 0.438 RESID 188 (T): CB 68.800 68.800 68.457 0.343 RESID 188 (T): H 8.440 8.440 8.345 0.095 RESID 189 (V): N 122.934 122.934 121.249 1.685 RESID 189 (V): HA 3.838 3.838 3.761 0.077 RESID 189 (V): CA 65.832 65.832 65.385 0.447 RESID 189 (V): CB 31.897 31.897 31.710 0.187 RESID 189 (V): H 8.057 8.057 7.854 0.203 RESID 190 (T): N 115.101 115.101 113.457 1.644 RESID 190 (T): HA 4.140 4.140 4.042 0.098 RESID 190 (T): CA 64.907 64.907 66.382 -1.475 RESID 190 (T): CB 69.041 69.041 68.112 0.929 RESID 190 (T): H 8.131 8.131 7.933 0.198 RESID 191 (T): N 114.546 114.546 119.346 -4.800 RESID 191 (T): HA 4.092 4.092 3.926 0.166 RESID 191 (T): CA 64.801 64.801 67.489 -2.688 RESID 191 (T): CB 69.145 69.145 68.213 0.932 RESID 191 (T): H 8.011 8.011 7.839 0.172 RESID 192 (T): N 117.876 117.876 114.061 3.815 RESID 192 (T): HA 4.373 4.373 4.641 -0.268 RESID 192 (T): CA 64.935 64.935 64.991 -0.056 RESID 192 (T): CB 69.043 69.043 68.515 0.528 RESID 192 (T): H 8.224 8.224 7.606 0.618 RESID 193 (T): N 116.232 116.232 118.166 -1.934 RESID 193 (T): HA 4.204 4.204 4.081 0.123 RESID 193 (T): CA 64.311 64.311 65.661 -1.350 RESID 193 (T): CB 68.981 68.981 68.667 0.314 RESID 193 (T): H 7.805 7.805 7.721 0.084 RESID 194 (K): N 119.843 119.843 118.418 1.425 RESID 194 (K): HA 4.384 4.384 4.390 -0.006 RESID 194 (K): CA 56.220 56.220 55.425 0.795 RESID 194 (K): CB 32.527 32.527 32.521 0.006 RESID 194 (K): H 7.504 7.504 7.675 -0.171 RESID 195 (G): N 107.946 107.946 107.884 0.062 RESID 195 (G): CA 45.431 45.431 45.207 0.224 RESID 195 (G): H 7.924 7.924 7.671 0.253 RESID 196 (E): N 120.063 120.063 119.913 0.150 RESID 196 (E): HA 4.255 4.255 4.679 -0.424 RESID 196 (E): CA 55.597 55.597 54.670 0.926 RESID 196 (E): CB 31.073 31.073 32.941 -1.868 RESID 196 (E): H 7.465 7.465 8.311 -0.846 RESID 197 (N): N 119.350 119.350 119.842 -0.492 RESID 197 (N): HA 4.657 4.657 5.078 -0.421 RESID 197 (N): CA 52.673 52.673 53.291 -0.618 RESID 197 (N): CB 40.827 40.827 40.399 0.428 RESID 197 (N): H 8.458 8.458 8.505 -0.047 RESID 198 (F): N 121.688 121.688 121.878 -0.190 RESID 198 (F): HA 5.317 5.317 4.924 0.393 RESID 198 (F): CA 56.571 56.571 56.228 0.343 RESID 198 (F): CB 40.093 40.093 42.552 -2.459 RESID 198 (F): H 8.709 8.709 8.747 -0.038 RESID 199 (T): N 115.904 115.904 114.374 1.530 RESID 199 (T): HA 4.624 4.624 4.510 0.114 RESID 199 (T): CA 60.343 60.343 61.351 -1.008 RESID 199 (T): CB 72.033 72.033 70.166 1.867 RESID 199 (T): H 9.547 9.547 8.217 1.330 RESID 200 (E): N 119.988 119.988 120.717 -0.729 RESID 200 (E): HA 4.067 4.067 4.055 0.012 RESID 200 (E): CA 60.027 60.027 59.762 0.265 RESID 200 (E): CB 28.976 28.976 28.652 0.324 RESID 200 (E): H 9.132 9.132 9.077 0.055 RESID 201 (T): N 116.221 116.221 116.320 -0.099 RESID 201 (T): HA 3.796 3.796 4.132 -0.336 RESID 201 (T): CA 66.781 66.781 66.866 -0.085 RESID 201 (T): CB 68.581 68.581 68.312 0.269 RESID 201 (T): H 7.934 7.934 8.150 -0.216 RESID 202 (D): N 120.001 120.001 122.844 -2.843 RESID 202 (D): HA 4.598 4.598 4.702 -0.104 RESID 202 (D): CA 57.984 57.984 57.733 0.251 RESID 202 (D): CB 41.756 41.756 40.835 0.921 RESID 202 (D): H 7.503 7.503 8.129 -0.626 RESID 203 (V): N 119.529 119.529 119.402 0.127 RESID 203 (V): HA 3.279 3.279 3.591 -0.311 RESID 203 (V): CA 67.817 67.817 66.216 1.601 RESID 203 (V): CB 31.528 31.528 31.359 0.169 RESID 203 (V): H 8.209 8.209 7.774 0.435 RESID 204 (K): N 119.051 119.051 120.615 -1.564 RESID 204 (K): HA 4.082 4.082 4.257 -0.175 RESID 204 (K): CA 59.268 59.268 59.416 -0.148 RESID 204 (K): CB 31.979 31.979 32.746 -0.767 RESID 204 (K): H 7.714 7.714 8.229 -0.515 RESID 205 (M): N 118.581 118.581 116.693 1.888 RESID 205 (M): HA 4.167 4.167 4.457 -0.290 RESID 205 (M): CA 59.984 59.984 58.621 1.363 RESID 205 (M): CB 32.933 32.933 32.993 -0.060 RESID 205 (M): H 8.182 8.182 8.353 -0.171 RESID 206 (M): N 118.259 118.259 118.251 0.008 RESID 206 (M): HA 3.561 3.561 4.043 -0.482 RESID 206 (M): CA 59.967 59.967 58.464 1.503 RESID 206 (M): CB 33.824 33.824 31.517 2.307 RESID 206 (M): H 8.691 8.691 7.884 0.807 RESID 207 (E): N 118.878 118.878 120.051 -1.173 RESID 207 (E): HA 3.658 3.658 3.905 -0.247 RESID 207 (E): CA 60.702 60.702 59.307 1.395 RESID 207 (E): CB 29.000 29.000 29.420 -0.420 RESID 207 (E): H 8.544 8.544 7.962 0.582 RESID 208 (R): N 116.694 116.694 117.659 -0.965 RESID 208 (R): HA 4.228 4.228 4.071 0.157 RESID 208 (R): CA 58.554 58.554 58.929 -0.375 RESID 208 (R): CB 30.136 30.136 29.952 0.184 RESID 208 (R): H 7.289 7.289 7.731 -0.442 RESID 209 (V): N 119.035 119.035 116.354 2.681 RESID 209 (V): HA 3.837 3.837 4.089 -0.252 RESID 209 (V): CA 65.766 65.766 65.403 0.363 RESID 209 (V): CB 32.213 32.213 31.666 0.547 RESID 209 (V): H 8.279 8.279 7.399 0.880 RESID 210 (V): N 121.668 121.668 116.454 5.214 RESID 210 (V): HA 3.597 3.597 4.010 -0.413 RESID 210 (V): CA 66.639 66.639 64.870 1.769 RESID 210 (V): CB 31.097 31.097 30.296 0.801 RESID 210 (V): H 9.183 9.183 7.554 1.629 RESID 211 (E): N 120.770 120.770 120.222 0.548 RESID 211 (E): HA 3.603 3.603 3.867 -0.264 RESID 211 (E): CA 61.132 61.132 60.122 1.010 RESID 211 (E): CB 29.153 29.153 28.973 0.180 RESID 211 (E): H 8.041 8.041 7.675 0.366 RESID 212 (Q): N 114.580 114.580 117.557 -2.977 RESID 212 (Q): HA 3.662 3.662 4.120 -0.458 RESID 212 (Q): CA 58.509 58.509 58.081 0.428 RESID 212 (Q): CB 27.824 27.824 27.969 -0.145 RESID 212 (Q): H 7.096 7.096 7.816 -0.720 RESID 213 (M): N 119.748 119.748 119.931 -0.183 RESID 213 (M): HA 4.167 4.167 4.238 -0.071 RESID 213 (M): CA 59.928 59.928 59.599 0.329 RESID 213 (M): CB 34.529 34.529 32.566 1.963 RESID 213 (M): H 8.145 8.145 7.769 0.376 RESID 214 (C): N 119.538 119.538 119.817 -0.279 RESID 214 (C): HA 4.427 4.427 4.192 0.235 RESID 214 (C): CA 59.838 59.838 62.254 -2.416 RESID 214 (C): CB 41.798 41.798 25.625 16.172 RESID 214 (C): H 9.275 9.275 7.959 1.316 RESID 215 (I): N 123.982 123.982 121.213 2.769 RESID 215 (I): HA 3.579 3.579 3.839 -0.260 RESID 215 (I): CA 66.649 66.649 65.723 0.926 RESID 215 (I): CB 38.152 38.152 37.927 0.225 RESID 215 (I): H 8.434 8.434 7.772 0.662 RESID 216 (T): N 118.728 118.728 116.621 2.107 RESID 216 (T): HA 3.835 3.835 3.978 -0.143 RESID 216 (T): CA 67.425 67.425 67.177 0.248 RESID 216 (T): CB 68.035 68.035 68.336 -0.301 RESID 216 (T): H 8.097 8.097 8.022 0.075 RESID 217 (Q): N 122.368 122.368 120.948 1.420 RESID 217 (Q): HA 3.662 3.662 4.155 -0.493 RESID 217 (Q): CA 58.462 58.462 58.587 -0.125 RESID 217 (Q): CB 28.075 28.075 28.430 -0.355 RESID 217 (Q): H 8.637 8.637 7.787 0.850 RESID 218 (Y): N 121.512 121.512 122.611 -1.099 RESID 218 (Y): HA 2.929 2.929 4.011 -1.082 RESID 218 (Y): CA 61.904 61.904 61.936 -0.032 RESID 218 (Y): CB 37.075 37.075 38.398 -1.323 RESID 218 (Y): H 8.705 8.705 9.038 -0.333 RESID 219 (K): N 120.801 120.801 118.123 2.678 RESID 219 (K): HA 3.667 3.667 3.747 -0.080 RESID 219 (K): CA 60.001 60.001 58.042 1.959 RESID 219 (K): CB 31.732 31.732 31.611 0.121 RESID 219 (K): H 8.232 8.232 8.435 -0.203 RESID 220 (R): HA 3.978 3.978 3.958 0.020 RESID 220 (R): CA 59.013 59.013 59.086 -0.073 RESID 220 (R): CB 30.028 30.028 30.096 -0.068 RESID 221 (E): N 119.690 119.690 117.716 1.974 RESID 221 (E): HA 4.035 4.035 4.150 -0.115 RESID 221 (E): CA 58.006 58.006 58.182 -0.176 RESID 221 (E): CB 29.270 29.270 29.039 0.231 RESID 221 (E): H 8.521 8.521 8.311 0.210 RESID 222 (S): N 115.963 115.963 115.539 0.424 RESID 222 (S): HA 3.884 3.884 3.873 0.011 RESID 222 (S): CA 61.500 61.500 61.387 0.113 RESID 222 (S): CB 62.207 62.207 61.775 0.432 RESID 222 (S): H 8.543 8.543 8.089 0.454 RESID 223 (Q): N 120.695 120.695 120.268 0.427 RESID 223 (Q): HA 4.152 4.152 3.703 0.449 RESID 223 (Q): CA 58.646 58.646 58.226 0.420 RESID 223 (Q): CB 28.299 28.299 28.125 0.174 RESID 223 (Q): H 7.486 7.486 7.484 0.002 RESID 224 (A): N 120.905 120.905 121.039 -0.134 RESID 224 (A): HA 4.169 4.169 4.123 0.046 RESID 224 (A): CA 54.404 54.404 54.272 0.132 RESID 224 (A): CB 18.233 18.233 18.414 -0.181 RESID 224 (A): H 7.497 7.497 7.394 0.103 RESID 225 (Y): N 119.969 119.969 121.367 -1.398 RESID 225 (Y): HA 4.080 4.080 4.054 0.026 RESID 225 (Y): CA 61.060 61.060 61.071 -0.011 RESID 225 (Y): CB 39.008 39.008 38.522 0.486 RESID 225 (Y): H 8.215 8.215 7.648 0.567 RESID 226 (Y): N 117.988 117.988 117.160 0.828 RESID 226 (Y): HA 4.319 4.319 3.964 0.355 RESID 226 (Y): CA 59.543 59.543 58.623 0.920 RESID 226 (Y): CB 37.769 37.769 36.618 1.151 RESID 226 (Y): H 8.022 8.022 8.431 -0.409 RESID 227 (Q): N 118.911 118.911 118.967 -0.056 RESID 227 (Q): HA 4.189 4.189 4.019 0.170 RESID 227 (Q): CA 57.002 57.002 58.314 -1.312 RESID 227 (Q): CB 28.740 28.740 27.781 0.959 RESID 227 (Q): H 7.838 7.838 7.726 0.112 RESID 228 (R): N 119.910 119.910 119.140 0.770 RESID 228 (R): HA 4.207 4.207 4.097 0.110 RESID 228 (R): CA 57.338 57.338 57.860 -0.522 RESID 228 (R): CB 30.390 30.390 29.943 0.447 RESID 228 (R): H 7.862 7.862 7.726 0.136 RESID 229 (G): N 108.627 108.627 104.574 4.053 RESID 229 (G): CA 45.477 45.477 45.027 0.450 RESID 229 (G): H 8.092 8.092 7.768 0.324 RESID 230 (S): N 115.141 115.141 115.521 -0.380 RESID 230 (S): HA 4.330 4.330 4.557 -0.227 RESID 230 (S): CA 58.650 58.650 58.044 0.606 RESID 230 (S): CB 63.641 63.641 63.952 -0.311 RESID 230 (S): H 8.050 8.050 7.934 0.116 N HA C CA CB H RESID 92 (G): 2.077 ----- ----- 1.011 ----- 0.091 RESID 93 (G): 3.050 ----- ----- -1.388 ----- -2.434 RESID 94 (G): 1.551 ----- ----- 0.076 ----- 0.039 RESID 95 (T): 0.576 -0.229 ----- 0.357 -0.046 0.385 RESID 96 (H): -3.442 0.039 ----- -1.446 -0.833 -0.107 RESID 97 (S): -2.924 -0.015 ----- 0.139 -0.390 -0.003 RESID 98 (Q): -1.283 -0.313 ----- 0.389 -1.304 0.032 RESID 99 (W): -7.607 -0.059 ----- 0.060 -1.045 -0.373 RESID 100 (N): -2.185 0.117 ----- 0.953 -1.895 0.203 RESID 101 (K): 3.903 0.120 ----- 0.429 0.253 0.033 RESID 102 (P): ----- -0.027 ----- -0.771 -0.174 ----- RESID 103 (S): 3.947 -0.449 ----- 0.484 -1.080 0.676 RESID 104 (K): 1.661 -0.233 ----- 0.562 -0.001 -0.121 RESID 105 (P): ----- -0.056 ----- 0.181 -0.120 ----- RESID 106 (K): 1.354 -0.301 ----- 0.844 -2.236 0.447 RESID 107 (T): -0.022 -0.248 ----- -0.465 0.559 -0.276 RESID 108 (N): -0.080 -0.113 ----- -0.145 0.088 -0.109 RESID 109 (M): 1.631 -0.196 ----- -0.754 -0.841 0.319 RESID 110 (K): 1.688 -0.441 ----- 0.724 -1.708 -0.013 RESID 111 (H): -0.573 -0.243 ----- -0.288 -0.857 -0.200 RESID 112 (M): -0.303 -0.193 ----- 0.668 -2.144 -0.338 RESID 113 (A): 2.910 -0.258 ----- 0.616 -2.134 0.070 RESID 114 (G): 1.587 ----- ----- -0.121 ----- -0.774 RESID 115 (A): 1.603 -0.500 ----- -0.696 -0.755 -0.938 RESID 116 (A): -2.627 0.045 ----- -0.223 -0.137 -0.240 RESID 117 (A): 0.718 -0.384 ----- 0.317 0.624 0.292 RESID 118 (A): -1.863 -0.205 ----- 0.684 -1.476 0.249 RESID 119 (G): 1.241 ----- ----- 0.236 ----- -0.023 RESID 120 (A): -1.219 -0.012 ----- -0.364 0.601 0.232 RESID 121 (V): 4.020 0.348 ----- -1.483 2.031 -0.674 RESID 122 (V): 3.123 0.087 ----- -1.513 0.959 0.798 RESID 123 (G): 4.486 ----- ----- 0.683 ----- 0.152 RESID 124 (G): 0.047 ----- ----- -0.416 ----- 0.200 RESID 125 (L): 1.299 -0.104 ----- -0.964 -0.191 0.537 RESID 126 (G): 2.124 ----- ----- 0.526 ----- 0.156 RESID 127 (G): -0.123 ----- ----- 0.008 ----- 0.510 RESID 128 (Y): -1.734 0.242 ----- -0.107 1.657 -0.212 RESID 129 (M): 3.392 -0.321 ----- -0.342 -2.051 0.482 RESID 130 (L): 4.166 -0.809 ----- 0.309 -2.428 -0.176 RESID 131 (G): 6.512 ----- ----- 0.197 ----- 1.046 RESID 132 (S): -3.851 0.144 ----- -1.551 0.162 -0.112 RESID 133 (A): 2.543 -0.151 ----- 0.457 -0.404 0.771 RESID 134 (M): 1.404 -0.032 ----- -1.201 3.703 -0.249 RESID 135 (S): 0.713 0.292 ----- -1.526 -0.432 0.513 RESID 136 (R): 5.136 -0.440 ----- 1.095 -2.944 0.112 RESID 137 (P): ----- -0.212 ----- -0.034 -0.380 ----- RESID 138 (I): 3.144 -0.043 ----- 0.365 -3.006 0.503 RESID 139 (I): 0.793 0.159 ----- 0.128 -1.592 -1.497 RESID 140 (H): 0.032 0.141 ----- -0.357 1.583 0.896 RESID 141 (F): -0.674 -0.147 ----- 0.024 1.121 0.788 RESID 142 (G): 3.785 ----- ----- -0.545 ----- 1.115 RESID 143 (S): -2.690 0.201 ----- -0.651 1.362 -0.045 RESID 144 (D): 1.379 0.087 ----- -0.305 -0.029 0.343 RESID 145 (Y): 3.863 -0.277 ----- 1.363 0.691 0.976 RESID 146 (E): -1.291 -0.892 ----- 0.470 0.698 0.182 RESID 147 (D): 0.012 -0.281 ----- 1.190 -0.051 -0.413 RESID 148 (R): 1.164 -0.256 ----- 0.673 -0.046 0.216 RESID 149 (Y): -2.774 -0.653 ----- 2.626 -0.227 0.564 RESID 150 (Y): -0.613 0.722 ----- 2.247 0.256 0.472 RESID 151 (R): 1.372 0.492 ----- 1.674 0.017 0.465 RESID 152 (E): -2.305 -0.063 ----- -1.007 0.164 0.253 RESID 153 (N): -1.720 0.036 ----- 0.468 3.129 0.176 RESID 154 (M): -2.385 0.097 ----- 0.979 -1.358 0.582 RESID 155 (H): -0.042 -0.066 ----- -1.760 -0.561 0.616 RESID 156 (R): 2.062 -0.290 ----- -0.269 -0.044 -0.140 RESID 157 (Y): 1.029 0.163 ----- -1.301 -3.097 -0.113 RESID 158 (P): ----- -0.061 ----- 1.025 -1.280 ----- RESID 159 (N): 0.535 0.031 ----- -1.684 -0.192 0.159 RESID 160 (Q): -1.164 -0.031 ----- -0.472 0.803 -0.293 RESID 161 (V): -3.014 0.394 ----- -1.246 -0.445 0.232 RESID 162 (Y): -3.256 0.124 ----- 1.101 0.585 -0.109 RESID 163 (Y): -8.151 -0.363 ----- -1.688 0.714 -0.183 RESID 165 (P): ----- -0.093 ----- 0.216 -0.174 ----- RESID 166 (M): 4.784 0.431 ----- 1.794 1.643 0.538 RESID 167 (D): 0.528 0.256 ----- -3.870 -2.595 -0.409 RESID 168 (E): 4.205 0.086 ----- 2.000 -0.885 0.301 RESID 170 (S): -0.114 0.322 ----- 0.265 0.222 1.564 RESID 172 (Q): 2.172 0.500 ----- 3.725 -0.281 0.150 RESID 173 (N): -2.703 0.081 ----- 0.611 -0.490 -0.676 RESID 174 (N): 0.763 0.229 ----- 0.267 -0.144 0.307 RESID 175 (F): ----- ----- ----- ----- 1.043 ----- RESID 176 (V): 0.075 0.901 ----- 2.353 1.856 1.731 RESID 177 (H): -1.740 0.209 ----- 0.779 -1.516 0.575 RESID 178 (D): -0.804 -0.051 ----- 0.708 0.740 -0.171 RESID 179 (C): -1.253 0.499 ----- -3.641 14.887 0.574 RESID 180 (V): 4.699 0.081 ----- -0.137 0.254 0.645 RESID 181 (N): -2.938 -0.080 ----- 0.253 0.716 0.074 RESID 182 (I): -1.090 0.061 ----- -1.886 0.126 -0.024 RESID 183 (T): 0.478 0.037 ----- 1.519 -0.523 0.264 RESID 184 (I): -0.562 -0.249 ----- 3.276 -1.035 0.549 RESID 185 (K): 1.762 0.221 ----- -0.276 -0.044 -0.419 RESID 186 (Q): -1.562 0.036 ----- -1.005 -0.375 -0.011 RESID 187 (H): -1.347 0.156 ----- -0.020 1.919 0.590 RESID 188 (T): -1.482 0.268 ----- 0.438 0.343 0.095 RESID 189 (V): 1.685 0.077 ----- 0.447 0.187 0.203 RESID 190 (T): 1.644 0.098 ----- -1.475 0.929 0.198 RESID 191 (T): -4.800 0.166 ----- -2.688 0.932 0.172 RESID 192 (T): 3.815 -0.268 ----- -0.056 0.528 0.618 RESID 193 (T): -1.934 0.123 ----- -1.350 0.314 0.084 RESID 194 (K): 1.425 -0.006 ----- 0.795 0.006 -0.171 RESID 195 (G): 0.062 ----- ----- 0.224 ----- 0.253 RESID 196 (E): 0.150 -0.424 ----- 0.926 -1.868 -0.846 RESID 197 (N): -0.492 -0.421 ----- -0.618 0.428 -0.047 RESID 198 (F): -0.190 0.393 ----- 0.343 -2.459 -0.038 RESID 199 (T): 1.530 0.114 ----- -1.008 1.867 1.330 RESID 200 (E): -0.729 0.012 ----- 0.265 0.324 0.055 RESID 201 (T): -0.099 -0.336 ----- -0.085 0.269 -0.216 RESID 202 (D): -2.843 -0.104 ----- 0.251 0.921 -0.626 RESID 203 (V): 0.127 -0.311 ----- 1.601 0.169 0.435 RESID 204 (K): -1.564 -0.175 ----- -0.148 -0.767 -0.515 RESID 205 (M): 1.888 -0.290 ----- 1.363 -0.060 -0.171 RESID 206 (M): 0.008 -0.482 ----- 1.503 2.307 0.807 RESID 207 (E): -1.173 -0.247 ----- 1.395 -0.420 0.582 RESID 208 (R): -0.965 0.157 ----- -0.375 0.184 -0.442 RESID 209 (V): 2.681 -0.252 ----- 0.363 0.547 0.880 RESID 210 (V): 5.214 -0.413 ----- 1.769 0.801 1.629 RESID 211 (E): 0.548 -0.264 ----- 1.010 0.180 0.366 RESID 212 (Q): -2.977 -0.458 ----- 0.428 -0.145 -0.720 RESID 213 (M): -0.183 -0.071 ----- 0.329 1.963 0.376 RESID 214 (C): -0.279 0.235 ----- -2.416 16.172 1.316 RESID 215 (I): 2.769 -0.260 ----- 0.926 0.225 0.662 RESID 216 (T): 2.107 -0.143 ----- 0.248 -0.301 0.075 RESID 217 (Q): 1.420 -0.493 ----- -0.125 -0.355 0.850 RESID 218 (Y): -1.099 -1.082 ----- -0.032 -1.323 -0.333 RESID 219 (K): 2.678 -0.080 ----- 1.959 0.121 -0.203 RESID 220 (R): ----- 0.020 ----- -0.073 -0.068 ----- RESID 221 (E): 1.974 -0.115 ----- -0.176 0.231 0.210 RESID 222 (S): 0.424 0.011 ----- 0.113 0.432 0.454 RESID 223 (Q): 0.427 0.449 ----- 0.420 0.174 0.002 RESID 224 (A): -0.134 0.046 ----- 0.132 -0.181 0.103 RESID 225 (Y): -1.398 0.026 ----- -0.011 0.486 0.567 RESID 226 (Y): 0.828 0.355 ----- 0.920 1.151 -0.409 RESID 227 (Q): -0.056 0.170 ----- -1.312 0.959 0.112 RESID 228 (R): 0.770 0.110 ----- -0.522 0.447 0.136 RESID 229 (G): 4.053 ----- ----- 0.450 ----- 0.324 RESID 230 (S): -0.380 -0.227 ----- 0.606 -0.311 0.116 DATA CS_STAT_INFO N RMS: 2.443 ppm Count: 130 Average Difference: -0.370 +/- 2.424 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 149 Average Difference: 0.048 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.148 ppm Count: 136 Average Difference: -0.095 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 2.297 ppm Count: 124 Average Difference: -0.183 +/- 2.299 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 130 Average Difference: -0.160 +/- 0.557 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 91 (Q): N 119.729 119.729 118.080 1.649 RESID 91 (Q): HA 4.407 4.407 5.184 -0.777 RESID 91 (Q): CA 55.969 55.969 55.500 0.469 RESID 91 (Q): CB 29.576 29.576 30.435 -0.859 RESID 91 (Q): H 8.267 8.267 10.400 -2.133 RESID 92 (G): N 110.081 110.081 107.349 2.732 RESID 92 (G): CA 45.115 45.115 45.237 -0.122 RESID 92 (G): H 8.515 8.515 8.649 -0.135 RESID 93 (G): N 108.748 108.748 107.086 1.662 RESID 93 (G): CA 45.228 45.228 44.802 0.426 RESID 93 (G): H 8.331 8.331 8.261 0.070 RESID 94 (G): N 108.857 108.857 106.940 1.917 RESID 94 (G): CA 45.172 45.172 45.129 0.043 RESID 94 (G): H 8.362 8.362 8.202 0.160 RESID 95 (T): N 113.538 113.538 116.227 -2.689 RESID 95 (T): HA 4.282 4.282 3.932 0.350 RESID 95 (T): CA 61.906 61.906 62.053 -0.147 RESID 95 (T): CB 69.711 69.711 68.458 1.253 RESID 95 (T): H 8.129 8.129 7.968 0.161 RESID 96 (H): N 121.027 121.027 121.170 -0.143 RESID 96 (H): HA 4.713 4.713 4.683 0.030 RESID 96 (H): CA 55.169 55.169 55.664 -0.495 RESID 96 (H): CB 29.575 29.575 28.733 0.843 RESID 96 (H): H 8.497 8.497 8.172 0.325 RESID 97 (S): N 117.031 117.031 119.216 -2.185 RESID 97 (S): HA 4.405 4.405 4.815 -0.410 RESID 97 (S): CA 58.379 58.379 57.830 0.549 RESID 97 (S): CB 63.535 63.535 65.591 -2.057 RESID 97 (S): H 8.275 8.275 8.310 -0.035 RESID 98 (Q): N 122.084 122.084 120.415 1.669 RESID 98 (Q): HA 4.279 4.279 4.856 -0.577 RESID 98 (Q): CA 55.970 55.970 55.441 0.530 RESID 98 (Q): CB 29.157 29.157 30.267 -1.110 RESID 98 (Q): H 8.462 8.462 8.325 0.137 RESID 99 (W): N 121.630 121.630 122.529 -0.899 RESID 99 (W): HA 4.676 4.676 5.343 -0.667 RESID 99 (W): CA 57.046 57.046 57.274 -0.228 RESID 99 (W): CB 29.440 29.440 31.442 -2.002 RESID 99 (W): H 8.086 8.086 9.034 -0.948 RESID 100 (N): N 120.591 120.591 120.139 0.452 RESID 100 (N): HA 4.602 4.602 4.181 0.421 RESID 100 (N): CA 52.675 52.675 51.337 1.337 RESID 100 (N): CB 38.781 38.781 40.361 -1.580 RESID 100 (N): H 8.095 8.095 7.433 0.662 RESID 101 (K): N 122.656 122.656 120.627 2.029 RESID 101 (K): HA 4.435 4.435 4.056 0.379 RESID 101 (K): CA 54.139 54.139 54.543 -0.404 RESID 101 (K): CB 32.474 32.474 32.305 0.169 RESID 101 (K): H 7.985 7.985 7.970 0.015 RESID 102 (P): HA 4.425 4.425 4.278 0.147 RESID 102 (P): CA 63.065 63.065 63.548 -0.483 RESID 102 (P): CB 32.056 32.056 32.110 -0.054 RESID 103 (S): N 116.881 116.881 113.782 3.099 RESID 103 (S): HA 4.430 4.430 4.169 0.261 RESID 103 (S): CA 57.973 57.973 58.404 -0.431 RESID 103 (S): CB 63.669 63.669 62.303 1.366 RESID 103 (S): H 8.420 8.420 8.077 0.343 RESID 104 (K): N 124.163 124.163 121.369 2.794 RESID 104 (K): HA 4.620 4.620 4.207 0.413 RESID 104 (K): CA 54.160 54.160 55.530 -1.370 RESID 104 (K): CB 32.606 32.606 32.414 0.192 RESID 104 (K): H 8.321 8.321 7.875 0.446 RESID 105 (P): HA 4.412 4.412 4.466 -0.054 RESID 105 (P): CA 63.012 63.012 62.806 0.206 RESID 105 (P): CB 32.152 32.152 32.361 -0.209 RESID 106 (K): N 122.072 122.072 119.053 3.019 RESID 106 (K): HA 4.338 4.338 4.837 -0.499 RESID 106 (K): CA 56.299 56.299 55.359 0.940 RESID 106 (K): CB 32.928 32.928 34.660 -1.732 RESID 106 (K): H 8.516 8.516 8.583 -0.067 RESID 107 (T): N 115.252 115.252 113.012 2.240 RESID 107 (T): HA 4.323 4.323 4.748 -0.425 RESID 107 (T): CA 61.523 61.523 61.075 0.447 RESID 107 (T): CB 69.778 69.778 70.465 -0.687 RESID 107 (T): H 8.133 8.133 8.402 -0.269 RESID 108 (N): N 121.344 121.344 122.138 -0.794 RESID 108 (N): HA 4.712 4.712 4.866 -0.154 RESID 108 (N): CA 53.019 53.019 53.758 -0.739 RESID 108 (N): CB 38.728 38.728 39.718 -0.990 RESID 108 (N): H 8.537 8.537 8.579 -0.042 RESID 109 (M): N 121.309 121.309 121.029 0.280 RESID 109 (M): HA 4.437 4.437 4.612 -0.175 RESID 109 (M): CA 55.446 55.446 55.269 0.177 RESID 109 (M): CB 32.809 32.809 34.523 -1.714 RESID 109 (M): H 8.346 8.346 8.101 0.245 RESID 110 (K): N 122.292 122.292 124.526 -2.234 RESID 110 (K): HA 4.237 4.237 4.476 -0.239 RESID 110 (K): CA 56.394 56.394 56.822 -0.428 RESID 110 (K): CB 32.923 32.923 33.810 -0.887 RESID 110 (K): H 8.300 8.300 8.379 -0.079 RESID 111 (H): N 120.193 120.193 122.779 -2.586 RESID 111 (H): HA 4.642 4.642 4.762 -0.120 RESID 111 (H): CA 55.391 55.391 55.770 -0.379 RESID 111 (H): CB 29.501 29.501 30.440 -0.939 RESID 111 (H): H 8.406 8.406 8.524 -0.118 RESID 112 (M): N 122.529 122.529 123.294 -0.765 RESID 112 (M): HA 4.464 4.464 4.735 -0.271 RESID 112 (M): CA 55.125 55.125 55.593 -0.468 RESID 112 (M): CB 32.930 32.930 33.889 -0.959 RESID 112 (M): H 8.326 8.326 8.675 -0.349 RESID 113 (A): N 125.642 125.642 126.073 -0.431 RESID 113 (A): HA 4.315 4.315 4.831 -0.516 RESID 113 (A): CA 52.521 52.521 51.860 0.661 RESID 113 (A): CB 19.181 19.181 20.118 -0.937 RESID 113 (A): H 8.370 8.370 8.529 -0.159 RESID 114 (G): N 108.473 108.473 107.397 1.076 RESID 114 (G): CA 45.175 45.175 45.187 -0.012 RESID 114 (G): H 8.373 8.373 10.579 -2.205 RESID 115 (A): N 123.872 123.872 123.492 0.380 RESID 115 (A): HA 4.316 4.316 4.460 -0.144 RESID 115 (A): CA 52.496 52.496 52.490 0.006 RESID 115 (A): CB 19.181 19.181 19.992 -0.811 RESID 115 (A): H 8.134 8.134 8.257 -0.123 RESID 116 (A): N 123.172 123.172 123.594 -0.422 RESID 116 (A): HA 4.287 4.287 4.532 -0.245 RESID 116 (A): CA 52.464 52.464 52.567 -0.103 RESID 116 (A): CB 19.180 19.180 18.046 1.134 RESID 116 (A): H 8.268 8.268 8.719 -0.451 RESID 117 (A): N 123.253 123.253 121.918 1.335 RESID 117 (A): HA 4.277 4.277 4.817 -0.540 RESID 117 (A): CA 52.383 52.383 51.657 0.726 RESID 117 (A): CB 19.156 19.156 20.480 -1.324 RESID 117 (A): H 8.169 8.169 7.607 0.562 RESID 118 (A): N 123.225 123.225 123.592 -0.367 RESID 118 (A): HA 4.282 4.282 4.590 -0.308 RESID 118 (A): CA 52.469 52.469 51.781 0.688 RESID 118 (A): CB 19.129 19.129 20.157 -1.028 RESID 118 (A): H 8.204 8.204 8.359 -0.155 RESID 119 (G): N 107.906 107.906 112.098 -4.192 RESID 119 (G): CA 45.089 45.089 45.699 -0.610 RESID 119 (G): H 8.271 8.271 8.645 -0.374 RESID 120 (A): N 123.540 123.540 124.488 -0.948 RESID 120 (A): HA 4.339 4.339 4.402 -0.063 RESID 120 (A): CA 52.282 52.282 52.197 0.085 RESID 120 (A): CB 19.432 19.432 19.677 -0.245 RESID 120 (A): H 8.039 8.039 7.749 0.290 RESID 121 (V): N 119.579 119.579 113.342 6.237 RESID 121 (V): HA 4.117 4.117 3.783 0.334 RESID 121 (V): CA 62.142 62.142 63.150 -1.008 RESID 121 (V): CB 32.673 32.673 29.357 3.316 RESID 121 (V): H 8.109 8.109 8.690 -0.581 RESID 122 (V): N 124.655 124.655 121.322 3.333 RESID 122 (V): HA 4.081 4.081 3.930 0.151 RESID 122 (V): CA 62.430 62.430 63.869 -1.439 RESID 122 (V): CB 32.675 32.675 32.263 0.412 RESID 122 (V): H 8.262 8.262 7.334 0.928 RESID 123 (G): N 113.165 113.165 113.445 -0.280 RESID 123 (G): CA 45.264 45.264 44.943 0.321 RESID 123 (G): H 8.528 8.528 8.922 -0.394 RESID 124 (G): N 108.440 108.440 107.569 0.871 RESID 124 (G): CA 45.264 45.264 44.983 0.281 RESID 124 (G): H 8.245 8.245 8.197 0.048 RESID 125 (L): N 121.679 121.679 121.766 -0.087 RESID 125 (L): HA 4.340 4.340 4.166 0.174 RESID 125 (L): CA 54.808 54.808 56.080 -1.272 RESID 125 (L): CB 42.417 42.417 41.792 0.625 RESID 125 (L): H 8.233 8.233 7.839 0.394 RESID 126 (G): N 109.818 109.818 107.273 2.545 RESID 126 (G): CA 46.266 46.266 46.131 0.135 RESID 126 (G): H 8.511 8.511 8.573 -0.062 RESID 127 (G): N 109.485 109.485 108.727 0.758 RESID 127 (G): CA 45.029 45.029 44.985 0.044 RESID 127 (G): H 8.374 8.374 7.905 0.469 RESID 128 (Y): N 117.683 117.683 120.308 -2.625 RESID 128 (Y): HA 4.501 4.501 4.635 -0.134 RESID 128 (Y): CA 58.050 58.050 56.659 1.391 RESID 128 (Y): CB 40.362 40.362 41.006 -0.644 RESID 128 (Y): H 7.746 7.746 8.026 -0.280 RESID 129 (M): N 120.902 120.902 116.576 4.326 RESID 129 (M): HA 4.534 4.534 4.686 -0.152 RESID 129 (M): CA 53.516 53.516 53.363 0.153 RESID 129 (M): CB 34.851 34.851 36.652 -1.801 RESID 129 (M): H 9.005 9.005 8.609 0.396 RESID 130 (L): N 121.514 121.514 114.728 6.786 RESID 130 (L): HA 4.464 4.464 5.202 -0.738 RESID 130 (L): CA 53.359 53.359 52.661 0.698 RESID 130 (L): CB 43.482 43.482 44.095 -0.613 RESID 130 (L): H 8.034 8.034 8.194 -0.160 RESID 131 (G): N 114.895 114.895 108.007 6.888 RESID 131 (G): CA 44.698 44.698 44.863 -0.165 RESID 131 (G): H 9.375 9.375 8.604 0.771 RESID 132 (S): N 113.692 113.692 117.332 -3.640 RESID 132 (S): HA 4.429 4.429 4.383 0.046 RESID 132 (S): CA 58.191 58.191 58.959 -0.768 RESID 132 (S): CB 63.938 63.938 63.445 0.493 RESID 132 (S): H 8.345 8.345 8.257 0.088 RESID 133 (A): N 125.505 125.505 124.198 1.307 RESID 133 (A): HA 4.437 4.437 4.569 -0.132 RESID 133 (A): CA 52.936 52.936 51.959 0.977 RESID 133 (A): CB 18.412 18.412 20.087 -1.675 RESID 133 (A): H 8.735 8.735 8.164 0.571 RESID 134 (M): N 120.707 120.707 122.203 -1.496 RESID 134 (M): HA 4.756 4.756 4.966 -0.210 RESID 134 (M): CA 54.242 54.242 54.427 -0.185 RESID 134 (M): CB 36.727 36.727 35.711 1.016 RESID 134 (M): H 8.686 8.686 8.535 0.151 RESID 135 (S): N 116.235 116.235 115.998 0.237 RESID 135 (S): HA 4.375 4.375 4.399 -0.024 RESID 135 (S): CA 58.410 58.410 58.438 -0.028 RESID 135 (S): CB 63.016 63.016 63.747 -0.731 RESID 135 (S): H 8.397 8.397 8.316 0.081 RESID 136 (R): N 126.632 126.632 123.740 2.892 RESID 136 (R): HA 4.406 4.406 4.669 -0.263 RESID 136 (R): CA 54.783 54.783 54.036 0.747 RESID 136 (R): CB 29.040 29.040 29.829 -0.789 RESID 136 (R): H 8.668 8.668 8.664 0.004 RESID 137 (P): HA 4.422 4.422 4.530 -0.108 RESID 137 (P): CA 62.327 62.327 62.686 -0.359 RESID 137 (P): CB 32.269 32.269 32.602 -0.334 RESID 138 (I): N 122.521 122.521 121.750 0.771 RESID 138 (I): HA 4.148 4.148 4.028 0.120 RESID 138 (I): CA 60.916 60.916 61.050 -0.134 RESID 138 (I): CB 36.234 36.234 38.660 -2.426 RESID 138 (I): H 8.603 8.603 8.340 0.263 RESID 139 (I): N 126.683 126.683 127.240 -0.557 RESID 139 (I): HA 3.927 3.927 3.828 0.099 RESID 139 (I): CA 58.700 58.700 58.226 0.474 RESID 139 (I): CB 39.345 39.345 41.054 -1.709 RESID 139 (I): H 6.514 6.514 7.674 -1.160 RESID 140 (H): N 121.997 121.997 119.882 2.115 RESID 140 (H): HA 4.918 4.918 4.789 0.129 RESID 140 (H): CA 54.065 54.065 54.382 -0.317 RESID 140 (H): CB 29.466 29.466 27.943 1.523 RESID 140 (H): H 8.203 8.203 7.390 0.813 RESID 141 (F): N 124.334 124.334 123.838 0.496 RESID 141 (F): HA 4.348 4.348 4.555 -0.207 RESID 141 (F): CA 59.251 59.251 58.779 0.472 RESID 141 (F): CB 41.448 41.448 40.164 1.284 RESID 141 (F): H 10.160 10.160 9.182 0.978 RESID 142 (G): N 108.368 108.368 106.294 2.074 RESID 142 (G): CA 45.516 45.516 45.830 -0.314 RESID 142 (G): H 8.984 8.984 7.738 1.246 RESID 143 (S): N 111.819 111.819 115.781 -3.962 RESID 143 (S): HA 4.810 4.810 4.669 0.141 RESID 143 (S): CA 56.498 56.498 56.113 0.385 RESID 143 (S): CB 65.964 65.964 65.015 0.949 RESID 143 (S): H 7.334 7.334 7.561 -0.227 RESID 144 (D): N 124.249 124.249 122.625 1.624 RESID 144 (D): HA 4.500 4.500 4.433 0.067 RESID 144 (D): CA 57.493 57.493 56.947 0.546 RESID 144 (D): CB 40.664 40.664 40.573 0.091 RESID 144 (D): H 9.014 9.014 8.816 0.198 RESID 145 (Y): N 118.991 118.991 115.178 3.813 RESID 145 (Y): HA 4.196 4.196 4.549 -0.353 RESID 145 (Y): CA 61.351 61.351 59.544 1.807 RESID 145 (Y): CB 38.075 38.075 37.426 0.649 RESID 145 (Y): H 8.551 8.551 7.455 1.096 RESID 146 (E): N 119.217 119.217 120.746 -1.529 RESID 146 (E): HA 3.563 3.563 4.528 -0.965 RESID 146 (E): CA 59.921 59.921 59.409 0.512 RESID 146 (E): CB 30.297 30.297 29.710 0.587 RESID 146 (E): H 7.741 7.741 7.787 -0.046 RESID 147 (D): N 119.565 119.565 119.704 -0.139 RESID 147 (D): HA 4.498 4.498 4.799 -0.301 RESID 147 (D): CA 58.185 58.185 57.249 0.936 RESID 147 (D): CB 40.598 40.598 40.707 -0.109 RESID 147 (D): H 8.139 8.139 8.389 -0.250 RESID 148 (R): N 120.296 120.296 118.911 1.385 RESID 148 (R): HA 4.004 4.004 4.280 -0.276 RESID 148 (R): CA 59.393 59.393 58.663 0.731 RESID 148 (R): CB 29.910 29.910 29.979 -0.069 RESID 148 (R): H 8.181 8.181 7.791 0.390 RESID 149 (Y): N 121.152 121.152 122.527 -1.375 RESID 149 (Y): HA 3.819 3.819 4.244 -0.425 RESID 149 (Y): CA 62.195 62.195 59.903 2.292 RESID 149 (Y): CB 37.808 37.808 38.071 -0.263 RESID 149 (Y): H 8.333 8.333 7.637 0.696 RESID 150 (Y): N 120.365 120.365 120.670 -0.305 RESID 150 (Y): HA 4.122 4.122 3.485 0.637 RESID 150 (Y): CA 62.969 62.969 60.689 2.280 RESID 150 (Y): CB 38.207 38.207 37.890 0.317 RESID 150 (Y): H 8.942 8.942 8.296 0.646 RESID 151 (R): N 117.982 117.982 116.575 1.407 RESID 151 (R): HA 3.938 3.938 3.438 0.500 RESID 151 (R): CA 59.940 59.940 58.332 1.608 RESID 151 (R): CB 29.731 29.731 29.761 -0.030 RESID 151 (R): H 7.938 7.938 7.455 0.483 RESID 152 (E): N 116.389 116.389 118.735 -2.346 RESID 152 (E): HA 4.059 4.059 4.001 0.058 RESID 152 (E): CA 57.990 57.990 58.974 -0.984 RESID 152 (E): CB 29.915 29.915 29.417 0.498 RESID 152 (E): H 8.068 8.068 7.792 0.276 RESID 153 (N): N 114.690 114.690 115.460 -0.770 RESID 153 (N): HA 4.406 4.406 4.463 -0.057 RESID 153 (N): CA 54.814 54.814 53.486 1.328 RESID 153 (N): CB 41.178 41.178 37.925 3.253 RESID 153 (N): H 7.525 7.525 7.537 -0.012 RESID 154 (M): N 119.058 119.058 122.073 -3.015 RESID 154 (M): HA 3.417 3.417 3.542 -0.125 RESID 154 (M): CA 59.193 59.193 58.742 0.451 RESID 154 (M): CB 30.258 30.258 31.882 -1.624 RESID 154 (M): H 7.993 7.993 7.203 0.790 RESID 155 (H): N 116.083 116.083 117.001 -0.918 RESID 155 (H): HA 4.208 4.208 4.332 -0.124 RESID 155 (H): CA 57.382 57.382 58.694 -1.312 RESID 155 (H): CB 28.955 28.955 29.653 -0.698 RESID 155 (H): H 7.988 7.988 8.015 -0.027 RESID 156 (R): N 118.993 118.993 117.167 1.826 RESID 156 (R): HA 4.133 4.133 4.269 -0.136 RESID 156 (R): CA 56.135 56.135 56.644 -0.509 RESID 156 (R): CB 30.521 30.521 30.869 -0.348 RESID 156 (R): H 7.488 7.488 7.448 0.040 RESID 157 (Y): N 121.321 121.321 118.155 3.166 RESID 157 (Y): HA 4.991 4.991 4.686 0.305 RESID 157 (Y): CA 52.644 52.644 53.721 -1.077 RESID 157 (Y): CB 34.873 34.873 37.608 -2.735 RESID 157 (Y): H 7.433 7.433 7.239 0.194 RESID 158 (P): HA 4.338 4.338 4.467 -0.129 RESID 158 (P): CA 63.651 63.651 62.759 0.892 RESID 158 (P): CB 32.005 32.005 33.248 -1.244 RESID 159 (N): N 116.696 116.696 116.944 -0.248 RESID 159 (N): HA 4.690 4.690 4.623 0.067 RESID 159 (N): CA 51.997 51.997 53.574 -1.577 RESID 159 (N): CB 38.375 38.375 39.372 -0.997 RESID 159 (N): H 8.673 8.673 8.636 0.037 RESID 160 (Q): N 114.313 114.313 117.449 -3.136 RESID 160 (Q): HA 4.523 4.523 4.637 -0.114 RESID 160 (Q): CA 54.286 54.286 54.365 -0.079 RESID 160 (Q): CB 32.975 32.975 32.586 0.389 RESID 160 (Q): H 7.319 7.319 7.648 -0.329 RESID 161 (V): N 112.569 112.569 115.623 -3.054 RESID 161 (V): HA 4.927 4.927 4.519 0.408 RESID 161 (V): CA 58.651 58.651 59.839 -1.188 RESID 161 (V): CB 33.812 33.812 34.096 -0.284 RESID 161 (V): H 8.477 8.477 8.217 0.260 RESID 162 (Y): N 121.525 121.525 123.847 -2.322 RESID 162 (Y): HA 5.507 5.507 5.337 0.170 RESID 162 (Y): CA 57.133 57.133 55.789 1.344 RESID 162 (Y): CB 41.970 41.970 41.267 0.703 RESID 162 (Y): H 8.490 8.490 8.761 -0.271 RESID 163 (Y): N 111.081 111.081 120.136 -9.055 RESID 163 (Y): HA 4.758 4.758 5.220 -0.462 RESID 163 (Y): CA 55.367 55.367 56.719 -1.353 RESID 163 (Y): CB 40.401 40.401 40.520 -0.119 RESID 163 (Y): H 8.593 8.593 8.689 -0.096 RESID 165 (P): HA 4.490 4.490 4.240 0.250 RESID 165 (P): CA 62.967 62.967 65.246 -2.279 RESID 165 (P): CB 32.372 32.372 31.311 1.061 RESID 166 (M): N 121.408 121.408 115.309 6.099 RESID 166 (M): HA 4.438 4.438 3.994 0.444 RESID 166 (M): CA 57.081 57.081 55.492 1.589 RESID 166 (M): CB 32.165 32.165 31.149 1.016 RESID 166 (M): H 9.013 9.013 7.996 1.017 RESID 167 (D): N 119.933 119.933 118.629 1.304 RESID 167 (D): HA 4.754 4.754 4.604 0.150 RESID 167 (D): CA 52.485 52.485 54.865 -2.380 RESID 167 (D): CB 38.802 38.802 42.226 -3.424 RESID 167 (D): H 8.176 8.176 7.733 0.443 RESID 168 (E): N 116.934 116.934 116.505 0.429 RESID 168 (E): HA 4.308 4.308 4.563 -0.255 RESID 168 (E): CA 58.638 58.638 54.081 4.557 RESID 168 (E): CB 29.185 29.185 32.950 -3.765 RESID 168 (E): H 8.332 8.332 7.174 1.158 RESID 170 (S): N 116.603 116.603 119.164 -2.561 RESID 170 (S): HA 4.374 4.374 4.366 0.008 RESID 170 (S): CA 58.475 58.475 58.528 -0.053 RESID 170 (S): CB 63.677 63.677 64.796 -1.119 RESID 170 (S): H 8.560 8.560 8.158 0.402 RESID 172 (Q): N 120.404 120.404 117.951 2.453 RESID 172 (Q): HA 4.750 4.750 4.628 0.122 RESID 172 (Q): CA 59.899 59.899 54.765 5.134 RESID 172 (Q): CB 29.023 29.023 31.913 -2.890 RESID 172 (Q): H 8.635 8.635 7.432 1.203 RESID 173 (N): N 116.470 116.470 122.509 -6.039 RESID 173 (N): HA 4.237 4.237 4.434 -0.197 RESID 173 (N): CA 56.470 56.470 55.461 1.009 RESID 173 (N): CB 37.812 37.812 38.225 -0.413 RESID 173 (N): H 8.352 8.352 8.977 -0.625 RESID 174 (N): N 118.500 118.500 119.505 -1.005 RESID 174 (N): HA 4.534 4.534 4.487 0.047 RESID 174 (N): CA 55.905 55.905 55.572 0.333 RESID 174 (N): CB 37.760 37.760 38.157 -0.397 RESID 174 (N): H 8.602 8.602 8.423 0.179 RESID 175 (F): CB 39.641 39.641 38.503 1.138 RESID 176 (V): N 120.134 120.134 120.672 -0.538 RESID 176 (V): HA 3.564 3.564 2.599 0.965 RESID 176 (V): CA 67.737 67.737 65.514 2.223 RESID 176 (V): CB 31.951 31.951 30.887 1.064 RESID 176 (V): H 9.002 9.002 7.366 1.636 RESID 177 (H): N 117.217 117.217 118.474 -1.257 RESID 177 (H): HA 4.304 4.304 4.101 0.203 RESID 177 (H): CA 59.781 59.781 60.144 -0.363 RESID 177 (H): CB 28.264 28.264 29.809 -1.545 RESID 177 (H): H 8.330 8.330 7.861 0.469 RESID 178 (D): N 118.497 118.497 119.616 -1.119 RESID 178 (D): HA 4.500 4.500 4.515 -0.015 RESID 178 (D): CA 57.423 57.423 56.810 0.613 RESID 178 (D): CB 41.792 41.792 40.981 0.811 RESID 178 (D): H 7.696 7.696 7.783 -0.087 RESID 179 (C): N 119.012 119.012 120.077 -1.065 RESID 179 (C): HA 4.753 4.753 4.316 0.437 RESID 179 (C): CA 58.466 58.466 61.980 -3.514 RESID 179 (C): CB 40.758 40.758 25.834 14.924 RESID 179 (C): H 8.037 8.037 7.575 0.462 RESID 180 (V): N 125.063 125.063 119.248 5.815 RESID 180 (V): HA 3.667 3.667 3.705 -0.038 RESID 180 (V): CA 66.293 66.293 66.156 0.137 RESID 180 (V): CB 32.028 32.028 30.368 1.660 RESID 180 (V): H 9.212 9.212 8.594 0.618 RESID 181 (N): N 116.153 116.153 120.058 -3.905 RESID 181 (N): HA 4.311 4.311 4.395 -0.084 RESID 181 (N): CA 56.622 56.622 56.325 0.297 RESID 181 (N): CB 38.749 38.749 38.413 0.336 RESID 181 (N): H 7.626 7.626 7.662 -0.036 RESID 182 (I): N 118.637 118.637 119.707 -1.070 RESID 182 (I): HA 3.787 3.787 3.703 0.084 RESID 182 (I): CA 62.078 62.078 63.914 -1.836 RESID 182 (I): CB 36.535 36.535 36.412 0.123 RESID 182 (I): H 8.610 8.610 8.574 0.036 RESID 183 (T): N 118.229 118.229 117.788 0.441 RESID 183 (T): HA 4.097 4.097 4.007 0.090 RESID 183 (T): CA 68.834 68.834 67.284 1.550 RESID 183 (T): CB 68.258 68.258 68.787 -0.529 RESID 183 (T): H 8.140 8.140 8.109 0.031 RESID 184 (I): N 120.906 120.906 121.492 -0.586 RESID 184 (I): HA 3.666 3.666 3.881 -0.215 RESID 184 (I): CA 66.259 66.259 63.612 2.647 RESID 184 (I): CB 36.824 36.824 37.956 -1.132 RESID 184 (I): H 8.450 8.450 8.204 0.246 RESID 185 (K): N 123.208 123.208 121.294 1.914 RESID 185 (K): HA 4.067 4.067 3.830 0.237 RESID 185 (K): CA 59.987 59.987 60.209 -0.222 RESID 185 (K): CB 32.119 32.119 32.160 -0.041 RESID 185 (K): H 8.067 8.067 8.371 -0.304 RESID 186 (Q): N 116.879 116.879 117.981 -1.102 RESID 186 (Q): HA 4.059 4.059 3.978 0.081 RESID 186 (Q): CA 58.010 58.010 58.834 -0.824 RESID 186 (Q): CB 27.982 27.982 28.207 -0.225 RESID 186 (Q): H 8.493 8.493 8.340 0.153 RESID 187 (H): N 119.676 119.676 121.350 -1.674 RESID 187 (H): HA 4.579 4.579 4.399 0.180 RESID 187 (H): CA 59.465 59.465 59.120 0.345 RESID 187 (H): CB 31.628 31.628 29.846 1.782 RESID 187 (H): H 8.435 8.435 7.592 0.843 RESID 188 (T): N 114.500 114.500 115.159 -0.659 RESID 188 (T): HA 4.090 4.090 3.666 0.424 RESID 188 (T): CA 66.210 66.210 65.319 0.891 RESID 188 (T): CB 68.800 68.800 68.463 0.337 RESID 188 (T): H 8.440 8.440 8.263 0.177 RESID 189 (V): N 122.934 122.934 121.502 1.432 RESID 189 (V): HA 3.838 3.838 3.761 0.077 RESID 189 (V): CA 65.832 65.832 65.647 0.185 RESID 189 (V): CB 31.897 31.897 31.997 -0.100 RESID 189 (V): H 8.057 8.057 8.081 -0.024 RESID 190 (T): N 115.101 115.101 113.027 2.074 RESID 190 (T): HA 4.140 4.140 4.051 0.089 RESID 190 (T): CA 64.907 64.907 66.585 -1.678 RESID 190 (T): CB 69.041 69.041 67.907 1.133 RESID 190 (T): H 8.131 8.131 7.600 0.531 RESID 191 (T): N 114.546 114.546 119.171 -4.625 RESID 191 (T): HA 4.092 4.092 3.895 0.197 RESID 191 (T): CA 64.801 64.801 67.947 -3.146 RESID 191 (T): CB 69.145 69.145 68.181 0.964 RESID 191 (T): H 8.011 8.011 7.901 0.110 RESID 192 (T): N 117.876 117.876 114.205 3.671 RESID 192 (T): HA 4.373 4.373 4.791 -0.418 RESID 192 (T): CA 64.935 64.935 65.085 -0.150 RESID 192 (T): CB 69.043 69.043 68.326 0.717 RESID 192 (T): H 8.224 8.224 7.674 0.550 RESID 193 (T): N 116.232 116.232 118.927 -2.695 RESID 193 (T): HA 4.204 4.204 4.115 0.089 RESID 193 (T): CA 64.311 64.311 65.837 -1.526 RESID 193 (T): CB 68.981 68.981 68.620 0.361 RESID 193 (T): H 7.805 7.805 7.843 -0.038 RESID 194 (K): N 119.843 119.843 118.676 1.167 RESID 194 (K): HA 4.384 4.384 4.410 -0.026 RESID 194 (K): CA 56.220 56.220 55.460 0.760 RESID 194 (K): CB 32.527 32.527 32.576 -0.049 RESID 194 (K): H 7.504 7.504 7.700 -0.196 RESID 195 (G): N 107.946 107.946 107.706 0.240 RESID 195 (G): CA 45.431 45.431 45.135 0.296 RESID 195 (G): H 7.924 7.924 7.573 0.351 RESID 196 (E): N 120.063 120.063 120.238 -0.175 RESID 196 (E): HA 4.255 4.255 4.680 -0.425 RESID 196 (E): CA 55.597 55.597 54.763 0.834 RESID 196 (E): CB 31.073 31.073 32.614 -1.541 RESID 196 (E): H 7.465 7.465 8.361 -0.896 RESID 197 (N): N 119.350 119.350 118.523 0.827 RESID 197 (N): HA 4.657 4.657 5.057 -0.400 RESID 197 (N): CA 52.673 52.673 52.884 -0.211 RESID 197 (N): CB 40.827 40.827 40.481 0.346 RESID 197 (N): H 8.458 8.458 8.540 -0.082 RESID 198 (F): N 121.688 121.688 120.049 1.639 RESID 198 (F): HA 5.317 5.317 4.849 0.468 RESID 198 (F): CA 56.571 56.571 56.215 0.356 RESID 198 (F): CB 40.093 40.093 42.778 -2.685 RESID 198 (F): H 8.709 8.709 8.755 -0.046 RESID 199 (T): N 115.904 115.904 115.792 0.112 RESID 199 (T): HA 4.624 4.624 4.578 0.046 RESID 199 (T): CA 60.343 60.343 61.289 -0.946 RESID 199 (T): CB 72.033 72.033 70.341 1.692 RESID 199 (T): H 9.547 9.547 8.749 0.798 RESID 200 (E): N 119.988 119.988 121.177 -1.189 RESID 200 (E): HA 4.067 4.067 4.066 0.001 RESID 200 (E): CA 60.027 60.027 59.799 0.228 RESID 200 (E): CB 28.976 28.976 28.802 0.174 RESID 200 (E): H 9.132 9.132 9.009 0.123 RESID 201 (T): N 116.221 116.221 116.248 -0.027 RESID 201 (T): HA 3.796 3.796 4.082 -0.286 RESID 201 (T): CA 66.781 66.781 66.458 0.323 RESID 201 (T): CB 68.581 68.581 68.489 0.092 RESID 201 (T): H 7.934 7.934 8.133 -0.199 RESID 202 (D): N 120.001 120.001 123.023 -3.022 RESID 202 (D): HA 4.598 4.598 4.543 0.055 RESID 202 (D): CA 57.984 57.984 58.132 -0.148 RESID 202 (D): CB 41.756 41.756 41.102 0.654 RESID 202 (D): H 7.503 7.503 8.136 -0.633 RESID 203 (V): N 119.529 119.529 119.159 0.370 RESID 203 (V): HA 3.279 3.279 3.631 -0.352 RESID 203 (V): CA 67.817 67.817 66.069 1.748 RESID 203 (V): CB 31.528 31.528 31.218 0.310 RESID 203 (V): H 8.209 8.209 7.859 0.350 RESID 204 (K): N 119.051 119.051 120.674 -1.623 RESID 204 (K): HA 4.082 4.082 4.318 -0.236 RESID 204 (K): CA 59.268 59.268 59.415 -0.147 RESID 204 (K): CB 31.979 31.979 32.678 -0.699 RESID 204 (K): H 7.714 7.714 8.204 -0.490 RESID 205 (M): N 118.581 118.581 116.833 1.748 RESID 205 (M): HA 4.167 4.167 4.423 -0.256 RESID 205 (M): CA 59.984 59.984 58.628 1.356 RESID 205 (M): CB 32.933 32.933 33.028 -0.095 RESID 205 (M): H 8.182 8.182 8.299 -0.117 RESID 206 (M): N 118.259 118.259 117.247 1.012 RESID 206 (M): HA 3.561 3.561 4.101 -0.540 RESID 206 (M): CA 59.967 59.967 58.340 1.627 RESID 206 (M): CB 33.824 33.824 31.845 1.979 RESID 206 (M): H 8.691 8.691 7.771 0.920 RESID 207 (E): N 118.878 118.878 120.185 -1.307 RESID 207 (E): HA 3.658 3.658 3.895 -0.237 RESID 207 (E): CA 60.702 60.702 59.278 1.424 RESID 207 (E): CB 29.000 29.000 29.373 -0.373 RESID 207 (E): H 8.544 8.544 8.035 0.509 RESID 208 (R): N 116.694 116.694 117.376 -0.682 RESID 208 (R): HA 4.228 4.228 4.012 0.216 RESID 208 (R): CA 58.554 58.554 59.016 -0.462 RESID 208 (R): CB 30.136 30.136 29.850 0.286 RESID 208 (R): H 7.289 7.289 7.706 -0.417 RESID 209 (V): N 119.035 119.035 115.782 3.253 RESID 209 (V): HA 3.837 3.837 3.961 -0.124 RESID 209 (V): CA 65.766 65.766 65.353 0.413 RESID 209 (V): CB 32.213 32.213 31.845 0.368 RESID 209 (V): H 8.279 8.279 7.268 1.011 RESID 210 (V): N 121.668 121.668 116.909 4.759 RESID 210 (V): HA 3.597 3.597 3.783 -0.186 RESID 210 (V): CA 66.639 66.639 66.022 0.618 RESID 210 (V): CB 31.097 31.097 31.060 0.037 RESID 210 (V): H 9.183 9.183 7.620 1.563 RESID 211 (E): N 120.770 120.770 120.615 0.155 RESID 211 (E): HA 3.603 3.603 3.817 -0.214 RESID 211 (E): CA 61.132 61.132 60.297 0.834 RESID 211 (E): CB 29.153 29.153 29.171 -0.018 RESID 211 (E): H 8.041 8.041 7.733 0.308 RESID 212 (Q): N 114.580 114.580 117.476 -2.896 RESID 212 (Q): HA 3.662 3.662 4.120 -0.458 RESID 212 (Q): CA 58.509 58.509 57.968 0.541 RESID 212 (Q): CB 27.824 27.824 27.932 -0.108 RESID 212 (Q): H 7.096 7.096 7.950 -0.854 RESID 213 (M): N 119.748 119.748 120.953 -1.205 RESID 213 (M): HA 4.167 4.167 4.229 -0.062 RESID 213 (M): CA 59.928 59.928 59.111 0.817 RESID 213 (M): CB 34.529 34.529 32.698 1.831 RESID 213 (M): H 8.145 8.145 7.787 0.358 RESID 214 (C): N 119.538 119.538 119.311 0.227 RESID 214 (C): HA 4.427 4.427 4.206 0.221 RESID 214 (C): CA 59.838 59.838 62.176 -2.338 RESID 214 (C): CB 41.798 41.798 25.576 16.222 RESID 214 (C): H 9.275 9.275 8.273 1.002 RESID 215 (I): N 123.982 123.982 121.063 2.919 RESID 215 (I): HA 3.579 3.579 3.824 -0.245 RESID 215 (I): CA 66.649 66.649 65.492 1.157 RESID 215 (I): CB 38.152 38.152 37.886 0.266 RESID 215 (I): H 8.434 8.434 7.808 0.626 RESID 216 (T): N 118.728 118.728 116.182 2.546 RESID 216 (T): HA 3.835 3.835 3.936 -0.101 RESID 216 (T): CA 67.425 67.425 67.031 0.394 RESID 216 (T): CB 68.035 68.035 68.210 -0.175 RESID 216 (T): H 8.097 8.097 8.072 0.025 RESID 217 (Q): N 122.368 122.368 120.279 2.089 RESID 217 (Q): HA 3.662 3.662 4.131 -0.469 RESID 217 (Q): CA 58.462 58.462 58.305 0.157 RESID 217 (Q): CB 28.075 28.075 28.197 -0.122 RESID 217 (Q): H 8.637 8.637 7.733 0.904 RESID 218 (Y): N 121.512 121.512 122.791 -1.279 RESID 218 (Y): HA 2.929 2.929 3.920 -0.991 RESID 218 (Y): CA 61.904 61.904 61.431 0.473 RESID 218 (Y): CB 37.075 37.075 38.301 -1.226 RESID 218 (Y): H 8.705 8.705 9.013 -0.308 RESID 219 (K): N 120.801 120.801 117.772 3.029 RESID 219 (K): HA 3.667 3.667 3.886 -0.219 RESID 219 (K): CA 60.001 60.001 57.409 2.592 RESID 219 (K): CB 31.732 31.732 31.665 0.067 RESID 219 (K): H 8.232 8.232 8.283 -0.051 RESID 220 (R): HA 3.978 3.978 4.048 -0.070 RESID 220 (R): CA 59.013 59.013 58.608 0.406 RESID 220 (R): CB 30.028 30.028 29.983 0.045 RESID 221 (E): N 119.690 119.690 119.187 0.503 RESID 221 (E): HA 4.035 4.035 4.153 -0.118 RESID 221 (E): CA 58.006 58.006 59.169 -1.163 RESID 221 (E): CB 29.270 29.270 29.303 -0.033 RESID 221 (E): H 8.521 8.521 8.671 -0.150 RESID 222 (S): N 115.963 115.963 114.767 1.196 RESID 222 (S): HA 3.884 3.884 3.994 -0.110 RESID 222 (S): CA 61.500 61.500 61.512 -0.012 RESID 222 (S): CB 62.207 62.207 62.153 0.054 RESID 222 (S): H 8.543 8.543 8.134 0.409 RESID 223 (Q): N 120.695 120.695 121.055 -0.360 RESID 223 (Q): HA 4.152 4.152 3.577 0.575 RESID 223 (Q): CA 58.646 58.646 58.121 0.525 RESID 223 (Q): CB 28.299 28.299 28.306 -0.007 RESID 223 (Q): H 7.486 7.486 7.275 0.211 RESID 224 (A): N 120.905 120.905 121.353 -0.448 RESID 224 (A): HA 4.169 4.169 4.118 0.051 RESID 224 (A): CA 54.404 54.404 54.441 -0.037 RESID 224 (A): CB 18.233 18.233 18.227 0.006 RESID 224 (A): H 7.497 7.497 7.433 0.064 RESID 225 (Y): N 119.969 119.969 121.139 -1.170 RESID 225 (Y): HA 4.080 4.080 4.153 -0.073 RESID 225 (Y): CA 61.060 61.060 61.164 -0.104 RESID 225 (Y): CB 39.008 39.008 38.533 0.475 RESID 225 (Y): H 8.215 8.215 7.714 0.501 RESID 226 (Y): N 117.988 117.988 117.217 0.771 RESID 226 (Y): HA 4.319 4.319 4.018 0.301 RESID 226 (Y): CA 59.543 59.543 58.541 1.002 RESID 226 (Y): CB 37.769 37.769 36.634 1.135 RESID 226 (Y): H 8.022 8.022 8.358 -0.336 RESID 227 (Q): N 118.911 118.911 118.484 0.427 RESID 227 (Q): HA 4.189 4.189 4.116 0.073 RESID 227 (Q): CA 57.002 57.002 57.478 -0.476 RESID 227 (Q): CB 28.740 28.740 27.568 1.172 RESID 227 (Q): H 7.838 7.838 7.682 0.156 RESID 228 (R): N 119.910 119.910 120.016 -0.106 RESID 228 (R): HA 4.207 4.207 4.164 0.043 RESID 228 (R): CA 57.338 57.338 57.197 0.141 RESID 228 (R): CB 30.390 30.390 30.049 0.341 RESID 228 (R): H 7.862 7.862 7.863 -0.001 RESID 229 (G): N 108.627 108.627 105.472 3.155 RESID 229 (G): CA 45.477 45.477 44.727 0.750 RESID 229 (G): H 8.092 8.092 7.698 0.394 RESID 230 (S): N 115.141 115.141 115.268 -0.127 RESID 230 (S): HA 4.330 4.330 4.408 -0.078 RESID 230 (S): CA 58.650 58.650 58.685 -0.035 RESID 230 (S): CB 63.641 63.641 63.499 0.142 RESID 230 (S): H 8.050 8.050 7.614 0.436 N HA C CA CB H RESID 92 (G): 2.732 ----- ----- -0.122 ----- -0.135 RESID 93 (G): 1.662 ----- ----- 0.426 ----- 0.070 RESID 94 (G): 1.917 ----- ----- 0.043 ----- 0.160 RESID 95 (T): -2.689 0.350 ----- -0.147 1.253 0.161 RESID 96 (H): -0.143 0.030 ----- -0.495 0.843 0.325 RESID 97 (S): -2.185 -0.410 ----- 0.549 -2.057 -0.035 RESID 98 (Q): 1.669 -0.577 ----- 0.530 -1.110 0.137 RESID 99 (W): -0.899 -0.667 ----- -0.228 -2.002 -0.948 RESID 100 (N): 0.452 0.421 ----- 1.337 -1.580 0.662 RESID 101 (K): 2.029 0.379 ----- -0.404 0.169 0.015 RESID 102 (P): ----- 0.147 ----- -0.483 -0.054 ----- RESID 103 (S): 3.099 0.261 ----- -0.431 1.366 0.343 RESID 104 (K): 2.794 0.413 ----- -1.370 0.192 0.446 RESID 105 (P): ----- -0.054 ----- 0.206 -0.209 ----- RESID 106 (K): 3.019 -0.499 ----- 0.940 -1.732 -0.067 RESID 107 (T): 2.240 -0.425 ----- 0.447 -0.687 -0.269 RESID 108 (N): -0.794 -0.154 ----- -0.739 -0.990 -0.042 RESID 109 (M): 0.280 -0.175 ----- 0.177 -1.714 0.245 RESID 110 (K): -2.234 -0.239 ----- -0.428 -0.887 -0.079 RESID 111 (H): -2.586 -0.120 ----- -0.379 -0.939 -0.118 RESID 112 (M): -0.765 -0.271 ----- -0.468 -0.959 -0.349 RESID 113 (A): -0.431 -0.516 ----- 0.661 -0.937 -0.159 RESID 114 (G): 1.076 ----- ----- -0.012 ----- -2.205 RESID 115 (A): 0.380 -0.144 ----- 0.006 -0.811 -0.123 RESID 116 (A): -0.422 -0.245 ----- -0.103 1.134 -0.451 RESID 117 (A): 1.335 -0.540 ----- 0.726 -1.324 0.562 RESID 118 (A): -0.367 -0.308 ----- 0.688 -1.028 -0.155 RESID 119 (G): -4.192 ----- ----- -0.610 ----- -0.374 RESID 120 (A): -0.948 -0.063 ----- 0.085 -0.245 0.290 RESID 121 (V): 6.237 0.334 ----- -1.008 3.316 -0.581 RESID 122 (V): 3.333 0.151 ----- -1.439 0.412 0.928 RESID 123 (G): -0.280 ----- ----- 0.321 ----- -0.394 RESID 124 (G): 0.871 ----- ----- 0.281 ----- 0.048 RESID 125 (L): -0.087 0.174 ----- -1.272 0.625 0.394 RESID 126 (G): 2.545 ----- ----- 0.135 ----- -0.062 RESID 127 (G): 0.758 ----- ----- 0.044 ----- 0.469 RESID 128 (Y): -2.625 -0.134 ----- 1.391 -0.644 -0.280 RESID 129 (M): 4.326 -0.152 ----- 0.153 -1.801 0.396 RESID 130 (L): 6.786 -0.738 ----- 0.698 -0.613 -0.160 RESID 131 (G): 6.888 ----- ----- -0.165 ----- 0.771 RESID 132 (S): -3.640 0.046 ----- -0.768 0.493 0.088 RESID 133 (A): 1.307 -0.132 ----- 0.977 -1.675 0.571 RESID 134 (M): -1.496 -0.210 ----- -0.185 1.016 0.151 RESID 135 (S): 0.237 -0.024 ----- -0.028 -0.731 0.081 RESID 136 (R): 2.892 -0.263 ----- 0.747 -0.789 0.004 RESID 137 (P): ----- -0.108 ----- -0.359 -0.334 ----- RESID 138 (I): 0.771 0.120 ----- -0.134 -2.426 0.263 RESID 139 (I): -0.557 0.099 ----- 0.474 -1.709 -1.160 RESID 140 (H): 2.115 0.129 ----- -0.317 1.523 0.813 RESID 141 (F): 0.496 -0.207 ----- 0.472 1.284 0.978 RESID 142 (G): 2.074 ----- ----- -0.314 ----- 1.246 RESID 143 (S): -3.962 0.141 ----- 0.385 0.949 -0.227 RESID 144 (D): 1.624 0.067 ----- 0.546 0.091 0.198 RESID 145 (Y): 3.813 -0.353 ----- 1.807 0.649 1.096 RESID 146 (E): -1.529 -0.965 ----- 0.512 0.587 -0.046 RESID 147 (D): -0.139 -0.301 ----- 0.936 -0.109 -0.250 RESID 148 (R): 1.385 -0.276 ----- 0.731 -0.069 0.390 RESID 149 (Y): -1.375 -0.425 ----- 2.292 -0.263 0.696 RESID 150 (Y): -0.305 0.637 ----- 2.280 0.317 0.646 RESID 151 (R): 1.407 0.500 ----- 1.608 -0.030 0.483 RESID 152 (E): -2.346 0.058 ----- -0.984 0.498 0.276 RESID 153 (N): -0.770 -0.057 ----- 1.328 3.253 -0.012 RESID 154 (M): -3.015 -0.125 ----- 0.451 -1.624 0.790 RESID 155 (H): -0.918 -0.124 ----- -1.312 -0.698 -0.027 RESID 156 (R): 1.826 -0.136 ----- -0.509 -0.348 0.040 RESID 157 (Y): 3.166 0.305 ----- -1.077 -2.735 0.194 RESID 158 (P): ----- -0.129 ----- 0.892 -1.244 ----- RESID 159 (N): -0.248 0.067 ----- -1.577 -0.997 0.037 RESID 160 (Q): -3.136 -0.114 ----- -0.079 0.389 -0.329 RESID 161 (V): -3.054 0.408 ----- -1.188 -0.284 0.260 RESID 162 (Y): -2.322 0.170 ----- 1.344 0.703 -0.271 RESID 163 (Y): -9.055 -0.462 ----- -1.353 -0.119 -0.096 RESID 165 (P): ----- 0.250 ----- -2.279 1.061 ----- RESID 166 (M): 6.099 0.444 ----- 1.589 1.016 1.017 RESID 167 (D): 1.304 0.150 ----- -2.380 -3.424 0.443 RESID 168 (E): 0.429 -0.255 ----- 4.557 -3.765 1.158 RESID 170 (S): -2.561 0.008 ----- -0.053 -1.119 0.402 RESID 172 (Q): 2.453 0.122 ----- 5.134 -2.890 1.203 RESID 173 (N): -6.039 -0.197 ----- 1.009 -0.413 -0.625 RESID 174 (N): -1.005 0.047 ----- 0.333 -0.397 0.179 RESID 175 (F): ----- ----- ----- ----- 1.138 ----- RESID 176 (V): -0.538 0.965 ----- 2.223 1.064 1.636 RESID 177 (H): -1.257 0.203 ----- -0.363 -1.545 0.469 RESID 178 (D): -1.119 -0.015 ----- 0.613 0.811 -0.087 RESID 179 (C): -1.065 0.437 ----- -3.514 14.924 0.462 RESID 180 (V): 5.815 -0.038 ----- 0.137 1.660 0.618 RESID 181 (N): -3.905 -0.084 ----- 0.297 0.336 -0.036 RESID 182 (I): -1.070 0.084 ----- -1.836 0.123 0.036 RESID 183 (T): 0.441 0.090 ----- 1.550 -0.529 0.031 RESID 184 (I): -0.586 -0.215 ----- 2.647 -1.132 0.246 RESID 185 (K): 1.914 0.237 ----- -0.222 -0.041 -0.304 RESID 186 (Q): -1.102 0.081 ----- -0.824 -0.225 0.153 RESID 187 (H): -1.674 0.180 ----- 0.345 1.782 0.843 RESID 188 (T): -0.659 0.424 ----- 0.891 0.337 0.177 RESID 189 (V): 1.432 0.077 ----- 0.185 -0.100 -0.024 RESID 190 (T): 2.074 0.089 ----- -1.678 1.133 0.531 RESID 191 (T): -4.625 0.197 ----- -3.146 0.964 0.110 RESID 192 (T): 3.671 -0.418 ----- -0.150 0.717 0.550 RESID 193 (T): -2.695 0.089 ----- -1.526 0.361 -0.038 RESID 194 (K): 1.167 -0.026 ----- 0.760 -0.049 -0.196 RESID 195 (G): 0.240 ----- ----- 0.296 ----- 0.351 RESID 196 (E): -0.175 -0.425 ----- 0.834 -1.541 -0.896 RESID 197 (N): 0.827 -0.400 ----- -0.211 0.346 -0.082 RESID 198 (F): 1.639 0.468 ----- 0.356 -2.685 -0.046 RESID 199 (T): 0.112 0.046 ----- -0.946 1.692 0.798 RESID 200 (E): -1.189 0.001 ----- 0.228 0.174 0.123 RESID 201 (T): -0.027 -0.286 ----- 0.323 0.092 -0.199 RESID 202 (D): -3.022 0.055 ----- -0.148 0.654 -0.633 RESID 203 (V): 0.370 -0.352 ----- 1.748 0.310 0.350 RESID 204 (K): -1.623 -0.236 ----- -0.147 -0.699 -0.490 RESID 205 (M): 1.748 -0.256 ----- 1.356 -0.095 -0.117 RESID 206 (M): 1.012 -0.540 ----- 1.627 1.979 0.920 RESID 207 (E): -1.307 -0.237 ----- 1.424 -0.373 0.509 RESID 208 (R): -0.682 0.216 ----- -0.462 0.286 -0.417 RESID 209 (V): 3.253 -0.124 ----- 0.413 0.368 1.011 RESID 210 (V): 4.759 -0.186 ----- 0.618 0.037 1.563 RESID 211 (E): 0.155 -0.214 ----- 0.834 -0.018 0.308 RESID 212 (Q): -2.896 -0.458 ----- 0.541 -0.108 -0.854 RESID 213 (M): -1.205 -0.062 ----- 0.817 1.831 0.358 RESID 214 (C): 0.227 0.221 ----- -2.338 16.222 1.002 RESID 215 (I): 2.919 -0.245 ----- 1.157 0.266 0.626 RESID 216 (T): 2.546 -0.101 ----- 0.394 -0.175 0.025 RESID 217 (Q): 2.089 -0.469 ----- 0.157 -0.122 0.904 RESID 218 (Y): -1.279 -0.991 ----- 0.473 -1.226 -0.308 RESID 219 (K): 3.029 -0.219 ----- 2.592 0.067 -0.051 RESID 220 (R): ----- -0.070 ----- 0.406 0.045 ----- RESID 221 (E): 0.503 -0.118 ----- -1.163 -0.033 -0.150 RESID 222 (S): 1.196 -0.110 ----- -0.012 0.054 0.409 RESID 223 (Q): -0.360 0.575 ----- 0.525 -0.007 0.211 RESID 224 (A): -0.448 0.051 ----- -0.037 0.006 0.064 RESID 225 (Y): -1.170 -0.073 ----- -0.104 0.475 0.501 RESID 226 (Y): 0.771 0.301 ----- 1.002 1.135 -0.336 RESID 227 (Q): 0.427 0.073 ----- -0.476 1.172 0.156 RESID 228 (R): -0.106 0.043 ----- 0.141 0.341 -0.001 RESID 229 (G): 3.155 ----- ----- 0.750 ----- 0.394 RESID 230 (S): -0.127 -0.078 ----- -0.035 0.142 0.436 DATA CS_STAT_INFO N RMS: 2.489 ppm Count: 130 Average Difference: -0.261 +/- 2.485 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 149 Average Difference: 0.043 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.194 ppm Count: 136 Average Difference: -0.183 +/- 1.185 ppm DATA CS_STAT_INFO CB RMS: 2.305 ppm Count: 124 Average Difference: -0.114 +/- 2.312 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 130 Average Difference: -0.151 +/- 0.568 ppm