For BMRB entry 17711: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 96 (Y): HA 4.500 4.500 4.363 0.137 RESID 96 (Y): C 175.185 175.185 176.109 -0.924 RESID 96 (Y): CA 57.577 57.577 57.257 0.320 RESID 96 (Y): CB 38.975 38.975 38.925 0.050 RESID 97 (S): N 117.165 117.165 123.331 -6.166 RESID 97 (S): HA 4.445 4.445 4.533 -0.088 RESID 97 (S): C 172.747 172.747 173.975 -1.228 RESID 97 (S): CA 56.428 56.428 60.450 -4.022 RESID 97 (S): CB 63.554 63.554 61.391 2.163 RESID 98 (P): HA 4.608 4.608 4.686 -0.078 RESID 98 (P): C 177.281 177.281 176.409 0.872 RESID 98 (P): CA 62.243 62.243 62.641 -0.398 RESID 98 (P): CB 32.637 32.637 30.130 2.507 RESID 99 (T): N 113.440 113.440 115.282 -1.842 RESID 99 (T): HA 4.243 4.243 3.974 0.269 RESID 99 (T): C 175.850 175.850 175.870 -0.020 RESID 99 (T): CA 61.853 61.853 62.713 -0.860 RESID 99 (T): CB 70.651 70.651 68.278 2.373 RESID 100 (L): N 122.812 122.812 122.217 0.595 RESID 100 (L): HA 4.096 4.096 4.036 0.060 RESID 100 (L): C 179.152 179.152 178.620 0.532 RESID 100 (L): CA 58.127 58.127 58.148 -0.021 RESID 100 (L): CB 41.270 41.270 41.650 -0.380 RESID 101 (Q): N 117.908 117.908 118.300 -0.392 RESID 101 (Q): HA 4.126 4.126 4.022 0.104 RESID 101 (Q): C 178.219 178.219 178.215 0.004 RESID 101 (Q): CA 59.803 59.803 59.032 0.771 RESID 101 (Q): CB 28.137 28.137 27.796 0.341 RESID 102 (W): N 121.784 121.784 122.443 -0.659 RESID 102 (W): HA 4.155 4.155 4.318 -0.163 RESID 102 (W): C 178.685 178.685 178.352 0.333 RESID 102 (W): CA 62.579 62.579 60.002 2.577 RESID 102 (W): CB 29.029 29.029 29.419 -0.390 RESID 103 (Q): N 117.024 117.024 118.698 -1.674 RESID 103 (Q): HA 3.980 3.980 3.942 0.038 RESID 103 (Q): C 178.050 178.050 178.227 -0.177 RESID 103 (Q): CA 60.048 60.048 59.222 0.826 RESID 103 (Q): CB 27.808 27.808 28.771 -0.963 RESID 104 (Q): N 117.440 117.440 119.186 -1.746 RESID 104 (Q): HA 3.918 3.918 3.943 -0.025 RESID 104 (Q): C 179.675 179.675 178.683 0.992 RESID 104 (Q): CA 59.003 59.003 59.032 -0.029 RESID 104 (Q): CB 28.017 28.017 28.500 -0.483 RESID 105 (Q): N 120.643 120.643 117.035 3.608 RESID 105 (Q): HA 4.048 4.048 3.833 0.215 RESID 105 (Q): C 178.973 178.973 178.629 0.344 RESID 105 (Q): CA 58.756 58.756 58.775 -0.019 RESID 105 (Q): CB 27.881 27.881 27.658 0.223 RESID 106 (Q): N 117.528 117.528 118.070 -0.542 RESID 106 (Q): HA 3.899 3.899 4.183 -0.284 RESID 106 (Q): C 180.383 180.383 178.888 1.495 RESID 106 (Q): CA 57.248 57.248 58.305 -1.057 RESID 106 (Q): CB 25.974 25.974 28.895 -2.921 RESID 107 (V): N 122.091 122.091 120.272 1.819 RESID 107 (V): HA 3.510 3.510 3.742 -0.232 RESID 107 (V): C 177.335 177.335 177.940 -0.605 RESID 107 (V): CA 67.461 67.461 65.167 2.294 RESID 107 (V): CB 31.668 31.668 31.764 -0.096 RESID 108 (A): N 123.158 123.158 121.809 1.349 RESID 108 (A): HA 4.214 4.214 3.897 0.317 RESID 108 (A): C 181.095 181.095 179.107 1.988 RESID 108 (A): CA 55.399 55.399 55.420 -0.021 RESID 108 (A): CB 17.894 17.894 17.816 0.078 RESID 109 (Q): N 117.356 117.356 117.713 -0.357 RESID 109 (Q): HA 4.130 4.130 4.026 0.104 RESID 109 (Q): C 178.527 178.527 178.093 0.434 RESID 109 (Q): CA 58.554 58.554 58.277 0.277 RESID 109 (Q): CB 28.292 28.292 28.271 0.021 RESID 110 (F): N 121.228 121.228 120.941 0.287 RESID 110 (F): HA 4.414 4.414 4.181 0.233 RESID 110 (F): C 177.032 177.032 177.159 -0.127 RESID 110 (F): CA 60.296 60.296 61.144 -0.848 RESID 110 (F): CB 39.876 39.876 39.018 0.858 RESID 111 (S): N 113.322 113.322 113.558 -0.236 RESID 111 (S): HA 3.831 3.831 4.256 -0.425 RESID 111 (S): C 177.382 177.382 176.727 0.655 RESID 111 (S): CA 62.141 62.141 61.150 0.991 RESID 111 (S): CB 62.815 62.815 62.956 -0.142 RESID 112 (T): N 118.330 118.330 119.100 -0.770 RESID 112 (T): HA 3.919 3.919 4.045 -0.126 RESID 112 (T): C 176.028 176.028 176.321 -0.293 RESID 112 (T): CA 66.668 66.668 66.513 0.155 RESID 112 (T): CB 68.590 68.590 68.847 -0.257 RESID 113 (V): N 124.537 124.537 120.745 3.792 RESID 113 (V): HA 3.634 3.634 3.820 -0.186 RESID 113 (V): C 178.449 178.449 177.212 1.237 RESID 113 (V): CA 67.193 67.193 66.263 0.930 RESID 113 (V): CB 31.856 31.856 31.363 0.493 RESID 114 (R): N 118.481 118.481 116.669 1.812 RESID 114 (R): HA 3.533 3.533 3.895 -0.362 RESID 114 (R): C 179.350 179.350 178.820 0.530 RESID 114 (R): CA 60.002 60.002 58.528 1.474 RESID 114 (R): CB 30.391 30.391 29.014 1.377 RESID 115 (Q): N 119.179 119.179 118.289 0.890 RESID 115 (Q): HA 4.089 4.089 4.055 0.034 RESID 115 (Q): C 178.700 178.700 178.083 0.617 RESID 115 (Q): CA 58.828 58.828 58.414 0.414 RESID 115 (Q): CB 28.230 28.230 28.193 0.037 RESID 116 (N): N 120.054 120.054 119.092 0.962 RESID 116 (N): HA 4.334 4.334 4.220 0.114 RESID 116 (N): C 178.100 178.100 177.613 0.487 RESID 116 (N): CA 56.052 56.052 55.682 0.370 RESID 116 (N): CB 37.526 37.526 38.423 -0.897 RESID 117 (V): N 122.251 122.251 118.701 3.550 RESID 117 (V): HA 3.699 3.699 3.744 -0.045 RESID 117 (V): C 178.103 178.103 176.975 1.128 RESID 117 (V): CA 66.907 66.907 66.195 0.712 RESID 117 (V): CB 31.575 31.575 31.788 -0.213 RESID 118 (N): N 116.050 116.050 117.507 -1.457 RESID 118 (N): HA 4.434 4.434 4.495 -0.061 RESID 118 (N): C 178.086 178.086 177.393 0.693 RESID 118 (N): CA 56.501 56.501 55.877 0.624 RESID 118 (N): CB 38.954 38.954 38.324 0.630 RESID 119 (K): N 119.425 119.425 119.396 0.029 RESID 119 (K): HA 4.043 4.043 4.075 -0.032 RESID 119 (K): C 178.586 178.586 179.236 -0.650 RESID 119 (K): CA 59.138 59.138 58.694 0.444 RESID 119 (K): CB 32.884 32.884 32.228 0.656 RESID 120 (H): N 114.200 114.200 117.334 -3.134 RESID 120 (H): HA 5.122 5.122 4.663 0.459 RESID 120 (H): C 175.955 175.955 177.838 -1.883 RESID 120 (H): CA 56.461 56.461 57.414 -0.953 RESID 120 (H): CB 31.124 31.124 29.317 1.807 RESID 121 (R): N 122.648 122.648 121.229 1.419 RESID 121 (R): HA 4.262 4.262 4.115 0.147 RESID 121 (R): C 177.934 177.934 178.326 -0.392 RESID 121 (R): CA 61.263 61.263 60.653 0.610 RESID 121 (R): CB 30.398 30.398 29.940 0.458 RESID 122 (S): N 112.283 112.283 113.002 -0.719 RESID 122 (S): HA 4.101 4.101 4.307 -0.206 RESID 122 (S): C 176.528 176.528 176.494 0.034 RESID 122 (S): CA 61.974 61.974 60.801 1.173 RESID 122 (S): CB 62.389 62.389 63.030 -0.641 RESID 123 (H): N 121.322 121.322 121.165 0.157 RESID 123 (H): HA 4.086 4.086 4.382 -0.296 RESID 123 (H): C 177.890 177.890 177.877 0.013 RESID 123 (H): CA 59.262 59.262 58.815 0.447 RESID 123 (H): CB 29.235 29.235 29.095 0.141 RESID 124 (W): N 120.217 120.217 121.021 -0.804 RESID 124 (W): HA 4.188 4.188 4.038 0.150 RESID 124 (W): C 178.275 178.275 177.651 0.624 RESID 124 (W): CA 60.368 60.368 59.069 1.299 RESID 124 (W): CB 29.688 29.688 29.310 0.378 RESID 125 (K): N 117.737 117.737 117.112 0.625 RESID 125 (K): HA 4.085 4.085 4.069 0.016 RESID 125 (K): C 176.317 176.317 177.199 -0.882 RESID 125 (K): CA 58.549 58.549 58.346 0.203 RESID 125 (K): CB 32.244 32.244 32.305 -0.061 RESID 126 (S): N 111.437 111.437 113.171 -1.734 RESID 126 (S): HA 4.404 4.404 4.386 0.018 RESID 126 (S): C 174.663 174.663 174.447 0.216 RESID 126 (S): CA 58.816 58.816 58.957 -0.141 RESID 126 (S): CB 64.064 64.064 63.339 0.725 RESID 127 (Q): N 121.065 121.065 119.128 1.937 RESID 127 (Q): HA 4.143 4.143 4.394 -0.251 RESID 127 (Q): C 175.675 175.675 176.462 -0.787 RESID 127 (Q): CA 54.598 54.598 55.445 -0.847 RESID 127 (Q): CB 29.016 29.016 29.612 -0.596 RESID 128 (Q): N 122.790 122.790 121.129 1.661 RESID 128 (Q): HA 4.168 4.168 4.080 0.088 RESID 128 (Q): C 176.252 176.252 177.069 -0.817 RESID 128 (Q): CA 56.279 56.279 58.098 -1.819 RESID 128 (Q): CB 29.123 29.123 28.900 0.223 RESID 129 (L): N 125.901 125.901 110.666 15.235 RESID 129 (L): HA 4.393 4.393 4.796 -0.403 RESID 129 (L): C 177.327 177.327 176.543 0.784 RESID 129 (L): CA 54.367 54.367 54.704 -0.337 RESID 129 (L): CB 43.272 43.272 42.637 0.635 RESID 130 (D): N 123.337 123.337 122.137 1.200 RESID 130 (D): HA 4.527 4.527 4.311 0.216 RESID 130 (D): C 177.425 177.425 178.068 -0.643 RESID 130 (D): CA 55.088 55.088 56.769 -1.681 RESID 130 (D): CB 41.968 41.968 39.620 2.349 RESID 131 (S): N 117.891 117.891 111.559 6.332 RESID 131 (S): HA 4.202 4.202 4.078 0.124 RESID 131 (S): C 174.632 174.632 174.312 0.320 RESID 131 (S): CA 60.465 60.465 60.327 0.138 RESID 131 (S): CB 63.170 63.170 63.559 -0.389 RESID 132 (N): N 118.046 118.046 113.321 4.725 RESID 132 (N): HA 4.672 4.672 4.690 -0.018 RESID 132 (N): C 174.753 174.753 175.357 -0.604 RESID 132 (N): CA 53.673 53.673 52.844 0.828 RESID 132 (N): CB 38.334 38.334 40.321 -1.987 RESID 133 (V): N 121.404 121.404 118.256 3.148 RESID 133 (V): HA 3.787 3.787 3.578 0.209 RESID 133 (V): C 174.893 174.893 174.447 0.446 RESID 133 (V): CA 62.549 62.549 64.227 -1.678 RESID 133 (V): CB 31.879 31.879 30.316 1.563 RESID 134 (T): N 123.751 123.751 118.378 5.373 RESID 134 (T): HA 4.231 4.231 4.542 -0.311 RESID 134 (T): C 173.798 173.798 173.387 0.411 RESID 134 (T): CA 60.795 60.795 62.107 -1.312 RESID 134 (T): CB 69.548 69.548 69.306 0.242 RESID 135 (M): N 126.730 126.730 124.029 2.701 RESID 135 (M): HA 3.330 3.330 4.295 -0.965 RESID 135 (M): C 172.995 172.995 173.713 -0.718 RESID 135 (M): CA 53.714 53.714 51.651 2.063 RESID 135 (M): CB 32.175 32.175 32.260 -0.084 RESID 136 (P): HA 4.071 4.071 4.170 -0.099 RESID 136 (P): C 175.496 175.496 176.183 -0.687 RESID 136 (P): CA 61.536 61.536 62.284 -0.748 RESID 136 (P): CB 30.477 30.477 31.647 -1.170 RESID 137 (K): N 120.647 120.647 122.464 -1.817 RESID 137 (K): HA 4.252 4.252 4.065 0.187 RESID 137 (K): C 179.964 179.964 178.513 1.451 RESID 137 (K): CA 56.651 56.651 57.399 -0.748 RESID 137 (K): CB 32.293 32.293 32.727 -0.434 RESID 138 (S): N 118.929 118.929 117.224 1.705 RESID 138 (S): HA 4.170 4.170 4.656 -0.486 RESID 138 (S): C 175.171 175.171 175.306 -0.135 RESID 138 (S): CA 63.324 63.324 61.157 2.167 RESID 138 (S): CB 62.860 62.860 63.521 -0.661 RESID 139 (E): N 117.137 117.137 118.758 -1.621 RESID 139 (E): HA 4.372 4.372 4.252 0.120 RESID 139 (E): C 175.738 175.738 176.486 -0.748 RESID 139 (E): CA 57.543 57.543 57.176 0.367 RESID 139 (E): CB 28.801 28.801 29.236 -0.435 RESID 140 (D): N 121.275 121.275 120.727 0.548 RESID 140 (D): HA 4.626 4.626 4.868 -0.242 RESID 140 (D): C 173.775 173.775 175.858 -2.083 RESID 140 (D): CA 52.445 52.445 51.641 0.804 RESID 140 (D): CB 39.864 39.864 40.158 -0.294 RESID 141 (E): N 127.790 127.790 123.765 4.025 RESID 141 (E): HA 2.317 2.317 3.952 -1.635 RESID 141 (E): C 177.695 177.695 178.015 -0.320 RESID 141 (E): CA 59.241 59.241 60.522 -1.281 RESID 141 (E): CB 29.779 29.779 29.790 -0.011 RESID 142 (E): N 116.405 116.405 117.943 -1.538 RESID 142 (E): HA 3.921 3.921 3.992 -0.071 RESID 142 (E): C 179.454 179.454 179.309 0.145 RESID 142 (E): CA 58.891 58.891 59.079 -0.188 RESID 142 (E): CB 29.018 29.018 28.863 0.155 RESID 143 (G): N 108.715 108.715 106.910 1.805 RESID 143 (G): C 177.624 177.624 176.016 1.608 RESID 143 (G): CA 47.291 47.291 46.564 0.727 RESID 144 (W): N 123.257 123.257 123.439 -0.182 RESID 144 (W): HA 4.178 4.178 4.342 -0.164 RESID 144 (W): C 178.411 178.411 178.177 0.234 RESID 144 (W): CA 61.970 61.970 59.877 2.093 RESID 144 (W): CB 30.110 30.110 29.864 0.246 RESID 145 (K): N 119.430 119.430 119.878 -0.448 RESID 145 (K): HA 3.467 3.467 3.990 -0.523 RESID 145 (K): C 177.648 177.648 178.842 -1.194 RESID 145 (K): CA 61.396 61.396 60.138 1.258 RESID 145 (K): CB 32.320 32.320 32.284 0.036 RESID 146 (K): N 116.685 116.685 118.798 -2.113 RESID 146 (K): HA 3.753 3.753 4.075 -0.323 RESID 146 (K): C 179.491 179.491 178.576 0.915 RESID 146 (K): CA 59.467 59.467 59.405 0.062 RESID 146 (K): CB 32.554 32.554 32.395 0.159 RESID 147 (F): N 122.791 122.791 118.845 3.946 RESID 147 (F): HA 4.148 4.148 4.248 -0.100 RESID 147 (F): C 175.416 175.416 177.516 -2.100 RESID 147 (F): CA 61.782 61.782 60.757 1.025 RESID 147 (F): CB 40.396 40.396 39.283 1.113 RESID 148 (C): N 113.276 113.276 118.805 -5.529 RESID 148 (C): HA 4.021 4.021 4.364 -0.343 RESID 148 (C): C 175.146 175.146 175.612 -0.466 RESID 148 (C): CA 62.265 62.265 62.115 0.150 RESID 148 (C): CB 27.880 27.880 27.980 -0.100 RESID 149 (L): N 112.756 112.756 118.438 -5.682 RESID 149 (L): HA 4.218 4.218 3.471 0.747 RESID 149 (L): C 177.534 177.534 176.337 1.197 RESID 149 (L): CA 54.252 54.252 55.467 -1.215 RESID 149 (L): CB 41.974 41.974 42.536 -0.562 RESID 150 (G): N 107.092 107.092 104.173 2.919 RESID 150 (G): C 173.375 173.375 172.283 1.092 RESID 150 (G): CA 44.666 44.666 44.669 -0.003 RESID 151 (E): N 118.364 118.364 119.858 -1.494 RESID 152 (K): HA 4.106 4.106 3.998 0.108 RESID 152 (K): C 178.231 178.231 178.309 -0.078 RESID 152 (K): CA 58.885 58.885 59.228 -0.343 RESID 152 (K): CB 32.213 32.213 32.258 -0.045 RESID 153 (L): N 119.657 119.657 115.040 4.617 RESID 153 (L): HA 4.385 4.385 4.057 0.328 RESID 153 (L): C 178.463 178.463 178.077 0.386 RESID 153 (L): CA 56.188 56.188 57.458 -1.270 RESID 153 (L): CB 42.157 42.157 41.250 0.907 RESID 154 (C): N 116.158 116.158 118.112 -1.954 RESID 154 (C): HA 4.548 4.548 4.663 -0.115 RESID 154 (C): C 174.526 174.526 176.124 -1.598 RESID 154 (C): CA 60.472 60.472 60.297 0.175 RESID 154 (C): CB 27.945 27.945 27.692 0.253 RESID 155 (A): N 124.147 124.147 120.735 3.412 RESID 155 (A): HA 4.380 4.380 4.149 0.231 RESID 155 (A): C 177.391 177.391 176.308 1.083 RESID 155 (A): CA 52.727 52.727 52.267 0.460 RESID 155 (A): CB 19.354 19.354 18.461 0.893 RESID 156 (D): N 119.603 119.603 116.080 3.523 RESID 156 (D): HA 4.608 4.608 4.262 0.346 RESID 156 (D): C 176.796 176.796 176.401 0.395 RESID 156 (D): CA 54.630 54.630 56.168 -1.538 RESID 156 (D): CB 41.169 41.169 40.669 0.499 RESID 157 (G): N 109.205 109.205 107.145 2.060 RESID 157 (G): C 173.865 173.865 172.663 1.202 RESID 157 (G): CA 45.414 45.414 45.227 0.187 RESID 158 (A): N 123.588 123.588 122.872 0.716 RESID 158 (A): HA 4.371 4.371 4.569 -0.198 RESID 158 (A): C 177.642 177.642 176.745 0.897 RESID 158 (A): CA 52.464 52.464 51.815 0.649 RESID 158 (A): CB 19.364 19.364 19.260 0.104 RESID 159 (V): N 118.925 118.925 119.119 -0.194 RESID 159 (V): HA 4.172 4.172 3.778 0.394 RESID 159 (V): C 176.331 176.331 175.185 1.146 RESID 159 (V): CA 62.091 62.091 63.975 -1.884 RESID 159 (V): CB 32.935 32.935 32.170 0.765 RESID 160 (G): N 112.655 112.655 106.490 6.165 RESID 160 (G): C 171.620 171.620 172.386 -0.766 RESID 160 (G): CA 44.473 44.473 43.875 0.598 RESID 161 (P): HA 4.422 4.422 4.229 0.193 RESID 161 (P): C 176.808 176.808 176.820 -0.012 RESID 161 (P): CA 63.101 63.101 63.574 -0.473 RESID 161 (P): CB 32.203 32.203 32.159 0.044 RESID 162 (A): N 124.348 124.348 117.185 7.163 RESID 162 (A): HA 4.380 4.380 4.295 0.085 RESID 162 (A): C 178.026 178.026 177.395 0.631 RESID 162 (A): CA 52.450 52.450 53.196 -0.746 RESID 162 (A): CB 19.240 19.240 17.555 1.685 RESID 163 (T): N 113.128 113.128 113.063 0.065 RESID 163 (T): HA 4.328 4.328 4.347 -0.019 RESID 163 (T): C 174.355 174.355 175.965 -1.610 RESID 163 (T): CA 61.670 61.670 63.222 -1.552 RESID 163 (T): CB 69.971 69.971 70.009 -0.038 RESID 164 (N): N 120.319 120.319 120.768 -0.449 RESID 164 (N): HA 4.697 4.697 4.437 0.260 RESID 164 (N): C 174.988 174.988 175.810 -0.822 RESID 164 (N): CA 53.427 53.427 55.553 -2.126 RESID 164 (N): CB 38.927 38.927 38.544 0.383 RESID 165 (E): N 120.868 120.868 116.032 4.836 RESID 165 (E): HA 4.289 4.289 4.073 0.216 RESID 165 (E): C 176.177 176.177 175.018 1.159 RESID 165 (E): CA 56.577 56.577 57.434 -0.857 RESID 165 (E): CB 30.417 30.417 28.041 2.376 RESID 166 (S): N 117.833 117.833 113.021 4.812 RESID 166 (S): HA 4.740 4.740 4.690 0.050 RESID 166 (S): C 172.694 172.694 172.097 0.597 RESID 166 (S): CA 56.198 56.198 56.895 -0.697 RESID 166 (S): CB 63.407 63.407 63.838 -0.431 RESID 167 (P): HA 4.429 4.429 4.628 -0.199 RESID 167 (P): C 177.265 177.265 176.374 0.891 RESID 167 (P): CA 63.422 63.422 63.139 0.283 RESID 167 (P): CB 32.082 32.082 30.927 1.155 RESID 168 (G): N 108.837 108.837 111.152 -2.315 RESID 168 (G): C 173.590 173.590 174.180 -0.590 RESID 168 (G): CA 45.059 45.059 45.565 -0.506 RESID 169 (I): N 119.691 119.691 120.072 -0.381 RESID 169 (I): HA 4.001 4.001 4.475 -0.474 RESID 169 (I): C 175.275 175.275 174.623 0.652 RESID 169 (I): CA 60.878 60.878 60.480 0.398 RESID 169 (I): CB 38.625 38.625 39.604 -0.979 RESID 170 (D): N 124.583 124.583 117.030 7.553 RESID 170 (D): HA 4.552 4.552 4.609 -0.057 RESID 170 (D): C 176.515 176.515 176.734 -0.219 RESID 170 (D): CA 53.250 53.250 55.186 -1.936 RESID 170 (D): CB 40.985 40.985 41.245 -0.260 RESID 171 (Y): N 122.414 122.414 119.774 2.640 RESID 171 (Y): HA 4.135 4.135 4.292 -0.157 RESID 171 (Y): C 177.214 177.214 177.437 -0.223 RESID 171 (Y): CA 58.577 58.577 60.292 -1.715 RESID 171 (Y): CB 36.911 36.911 38.168 -1.257 RESID 172 (V): N 120.335 120.335 119.615 0.720 RESID 172 (V): HA 3.829 3.829 3.962 -0.133 RESID 172 (V): CA 64.861 64.861 65.211 -0.350 RESID 172 (V): CB 31.768 31.768 31.591 0.177 RESID 173 (Q): N 118.304 118.304 114.485 3.819 RESID 173 (Q): HA 4.200 4.200 4.254 -0.054 RESID 173 (Q): CA 57.939 57.939 56.649 1.290 RESID 173 (Q): CB 29.689 29.689 27.817 1.872 RESID 174 (I): N 114.015 114.015 117.956 -3.941 RESID 174 (I): HA 4.394 4.394 4.095 0.299 RESID 174 (I): C 175.688 175.688 176.380 -0.692 RESID 174 (I): CA 61.928 61.928 61.182 0.746 RESID 174 (I): CB 39.316 39.316 39.526 -0.210 RESID 175 (G): N 112.321 112.321 110.486 1.835 RESID 175 (G): C 172.615 172.615 173.355 -0.740 RESID 175 (G): CA 44.282 44.282 45.266 -0.984 RESID 176 (F): N 122.188 122.188 121.375 0.813 RESID 176 (F): HA 4.188 4.188 4.964 -0.776 RESID 176 (F): C 176.978 176.978 174.175 2.803 RESID 176 (F): CB 38.848 38.848 38.807 0.041 RESID 178 (P): C 174.133 174.133 175.621 -1.488 RESID 178 (P): CA 61.575 61.575 63.298 -1.723 RESID 178 (P): CB 25.894 25.894 32.172 -6.278 RESID 179 (L): N 123.609 123.609 122.123 1.486 RESID 179 (L): HA 3.950 3.950 4.700 -0.750 RESID 179 (L): C 178.367 178.367 177.733 0.634 RESID 179 (L): CA 54.063 54.063 53.681 0.382 RESID 179 (L): CB 40.990 40.990 45.378 -4.388 RESID 180 (L): N 128.572 128.572 119.977 8.595 RESID 180 (L): HA 3.828 3.828 4.023 -0.195 RESID 180 (L): CA 58.807 58.807 57.895 0.912 RESID 180 (L): CB 40.276 40.276 41.678 -1.402 RESID 181 (S): C 174.642 174.642 176.113 -1.471 RESID 181 (S): CA 60.987 60.987 61.201 -0.214 RESID 181 (S): CB 61.741 61.741 61.943 -0.202 RESID 182 (I): N 119.605 119.605 122.006 -2.401 RESID 182 (I): HA 4.149 4.149 3.685 0.464 RESID 182 (I): C 177.877 177.877 177.821 0.056 RESID 182 (I): CA 64.361 64.361 65.075 -0.714 RESID 182 (I): CB 39.646 39.646 38.296 1.350 RESID 183 (V): N 110.797 110.797 118.059 -7.262 RESID 183 (V): HA 4.243 4.243 3.744 0.499 RESID 183 (V): C 179.893 179.893 177.296 2.597 RESID 183 (V): CA 65.075 65.075 65.669 -0.594 RESID 183 (V): CB 30.986 30.986 31.314 -0.328 RESID 184 (S): N 115.563 115.563 112.180 3.383 RESID 184 (S): HA 4.174 4.174 4.250 -0.076 RESID 184 (S): C 173.984 173.984 175.266 -1.282 RESID 184 (S): CA 62.253 62.253 60.802 1.451 RESID 184 (S): CB 63.338 63.338 63.481 -0.143 RESID 185 (R): N 116.202 116.202 120.328 -4.126 RESID 185 (R): HA 4.243 4.243 4.313 -0.070 RESID 185 (R): C 176.021 176.021 176.345 -0.324 RESID 185 (R): CA 56.203 56.203 56.176 0.027 RESID 185 (R): CB 31.515 31.515 30.981 0.534 RESID 186 (M): N 119.479 119.479 118.881 0.598 RESID 186 (M): HA 4.416 4.416 4.391 0.025 RESID 186 (M): C 175.734 175.734 175.293 0.441 RESID 186 (M): CA 55.830 55.830 56.108 -0.278 RESID 186 (M): CB 34.738 34.738 33.481 1.257 RESID 187 (N): N 123.186 123.186 120.194 2.992 RESID 187 (N): HA 4.750 4.750 4.696 0.054 RESID 187 (N): C 175.022 175.022 176.335 -1.313 RESID 187 (N): CA 51.625 51.625 53.145 -1.520 RESID 187 (N): CB 37.533 37.533 38.975 -1.442 RESID 188 (Q): N 117.929 117.929 123.277 -5.348 RESID 188 (Q): HA 3.893 3.893 3.932 -0.039 RESID 188 (Q): C 178.714 178.714 177.909 0.805 RESID 188 (Q): CA 59.063 59.063 59.454 -0.391 RESID 188 (Q): CB 28.347 28.347 28.898 -0.551 RESID 189 (A): N 123.962 123.962 120.494 3.468 RESID 189 (A): HA 4.044 4.044 4.112 -0.068 RESID 189 (A): C 180.198 180.198 179.403 0.795 RESID 189 (A): CA 55.111 55.111 54.656 0.455 RESID 189 (A): CB 17.659 17.659 18.144 -0.485 RESID 190 (T): N 117.279 117.279 115.457 1.822 RESID 190 (T): HA 3.710 3.710 3.894 -0.184 RESID 190 (T): C 174.750 174.750 176.748 -1.998 RESID 190 (T): CA 67.393 67.393 65.855 1.538 RESID 190 (T): CB 68.105 68.105 68.284 -0.179 RESID 191 (V): N 122.239 122.239 120.461 1.778 RESID 191 (V): HA 3.186 3.186 3.597 -0.411 RESID 191 (V): C 176.882 176.882 177.360 -0.478 RESID 191 (V): CA 67.527 67.527 65.839 1.688 RESID 191 (V): CB 32.123 32.123 31.641 0.482 RESID 192 (T): N 111.894 111.894 114.672 -2.778 RESID 192 (T): HA 3.459 3.459 3.922 -0.464 RESID 192 (T): C 175.666 175.666 176.567 -0.901 RESID 192 (T): CA 67.533 67.533 66.766 0.767 RESID 192 (T): CB 68.248 68.248 68.417 -0.169 RESID 193 (S): N 118.686 118.686 117.051 1.635 RESID 193 (S): HA 3.713 3.713 4.406 -0.693 RESID 193 (S): C 173.226 173.226 176.845 -3.619 RESID 193 (S): CA 62.746 62.746 61.344 1.402 RESID 193 (S): CB 68.162 68.162 63.052 5.110 RESID 194 (V): N 120.000 120.000 122.803 -2.803 RESID 194 (V): HA 2.900 2.900 3.729 -0.829 RESID 194 (V): C 177.845 177.845 176.957 0.888 RESID 194 (V): CA 66.958 66.958 66.350 0.608 RESID 194 (V): CB 30.114 30.114 31.939 -1.825 RESID 195 (L): N 120.329 120.329 118.121 2.208 RESID 195 (L): HA 3.821 3.821 4.045 -0.224 RESID 195 (L): C 178.974 178.974 178.423 0.551 RESID 195 (L): CA 58.551 58.551 57.244 1.307 RESID 195 (L): CB 41.636 41.636 41.653 -0.017 RESID 196 (E): N 122.806 122.806 119.413 3.393 RESID 196 (E): HA 4.399 4.399 3.987 0.412 RESID 196 (E): C 178.134 178.134 178.858 -0.724 RESID 196 (E): CA 59.992 59.992 59.436 0.556 RESID 196 (E): CB 28.155 28.155 29.380 -1.225 RESID 197 (Y): N 120.410 120.410 121.143 -0.733 RESID 197 (Y): HA 4.657 4.657 4.240 0.417 RESID 197 (Y): C 179.872 179.872 177.518 2.354 RESID 197 (Y): CA 57.821 57.821 60.659 -2.838 RESID 197 (Y): CB 36.786 36.786 38.522 -1.736 RESID 198 (L): N 117.434 117.434 118.678 -1.244 RESID 198 (L): HA 4.226 4.226 3.554 0.672 RESID 198 (L): C 179.537 179.537 178.998 0.539 RESID 198 (L): CA 57.633 57.633 58.018 -0.385 RESID 198 (L): CB 40.866 40.866 41.336 -0.470 RESID 199 (S): N 117.148 117.148 114.178 2.970 RESID 199 (S): HA 4.345 4.345 4.168 0.177 RESID 199 (S): C 177.663 177.663 176.387 1.276 RESID 199 (S): CA 62.939 62.939 61.848 1.091 RESID 199 (S): CB 62.782 62.782 62.976 -0.194 RESID 200 (N): N 122.493 122.493 120.231 2.262 RESID 200 (N): HA 4.533 4.533 4.570 -0.037 RESID 200 (N): C 178.804 178.804 176.725 2.079 RESID 200 (N): CA 55.638 55.638 55.070 0.568 RESID 200 (N): CB 36.952 36.952 38.358 -1.406 RESID 201 (W): N 122.614 122.614 120.826 1.788 RESID 201 (W): HA 4.282 4.282 4.202 0.080 RESID 201 (W): C 177.974 177.974 176.837 1.137 RESID 201 (W): CA 61.575 61.575 59.722 1.853 RESID 201 (W): CB 29.515 29.515 29.823 -0.308 RESID 202 (F): N 117.552 117.552 117.405 0.147 RESID 202 (F): HA 4.523 4.523 4.023 0.500 RESID 202 (F): C 176.984 176.984 176.065 0.919 RESID 202 (F): CA 55.453 55.453 60.277 -4.824 RESID 202 (F): CB 34.368 34.368 38.575 -4.207 RESID 203 (G): N 105.565 105.565 107.173 -1.608 RESID 203 (G): C 173.537 173.537 172.863 0.674 RESID 203 (G): CA 46.927 46.927 45.134 1.793 RESID 204 (E): N 114.625 114.625 116.347 -1.722 RESID 204 (E): HA 4.474 4.474 4.263 0.211 RESID 204 (E): C 175.819 175.819 175.089 0.730 RESID 204 (E): CA 55.343 55.343 54.820 0.523 RESID 204 (E): CB 31.802 31.802 29.224 2.578 RESID 205 (R): N 120.645 120.645 119.228 1.417 RESID 205 (R): HA 4.474 4.474 3.773 0.701 RESID 205 (R): C 173.825 173.825 174.981 -1.156 RESID 205 (R): CA 54.214 54.214 55.868 -1.654 RESID 205 (R): CB 32.010 32.010 28.260 3.750 RESID 206 (D): N 116.772 116.772 120.731 -3.959 RESID 206 (D): HA 4.815 4.815 4.320 0.495 RESID 206 (D): C 175.551 175.551 176.526 -0.975 RESID 206 (D): CA 52.886 52.886 53.628 -0.742 RESID 206 (D): CB 42.347 42.347 41.843 0.504 RESID 207 (F): N 119.579 119.579 111.989 7.590 RESID 207 (F): HA 4.032 4.032 4.094 -0.062 RESID 207 (F): C 174.703 174.703 174.646 0.057 RESID 207 (F): CA 60.171 60.171 58.612 1.559 RESID 207 (F): CB 40.892 40.892 36.441 4.451 RESID 208 (T): N 116.552 116.552 117.546 -0.994 RESID 208 (T): HA 4.891 4.891 3.796 1.095 RESID 208 (T): C 173.413 173.413 174.320 -0.907 RESID 208 (T): CA 57.953 57.953 63.946 -5.993 RESID 208 (T): CB 70.342 70.342 70.044 0.298 RESID 209 (P): HA 4.251 4.251 4.475 -0.224 RESID 209 (P): C 177.241 177.241 178.023 -0.782 RESID 209 (P): CA 65.267 65.267 64.756 0.511 RESID 209 (P): CB 32.154 32.154 32.232 -0.078 RESID 210 (E): N 115.808 115.808 119.372 -3.564 RESID 210 (E): HA 3.852 3.852 4.154 -0.302 RESID 210 (E): C 179.293 179.293 178.533 0.760 RESID 210 (E): CA 61.174 61.174 58.911 2.263 RESID 210 (E): CB 28.343 28.343 29.481 -1.138 RESID 211 (L): N 117.946 117.946 120.083 -2.137 RESID 211 (L): HA 3.848 3.848 4.244 -0.396 RESID 211 (L): C 178.109 178.109 178.378 -0.269 RESID 211 (L): CA 57.588 57.588 57.193 0.395 RESID 211 (L): CB 41.805 41.805 41.901 -0.096 RESID 212 (G): N 106.403 106.403 106.717 -0.314 RESID 212 (G): C 174.564 174.564 175.634 -1.070 RESID 212 (G): CA 48.868 48.868 47.148 1.720 RESID 213 (R): N 118.309 118.309 122.562 -4.253 RESID 213 (R): HA 2.890 2.890 4.285 -1.395 RESID 213 (R): C 179.327 179.327 178.159 1.168 RESID 213 (R): CA 59.772 59.772 59.202 0.570 RESID 213 (R): CB 29.460 29.460 30.242 -0.782 RESID 214 (W): N 118.741 118.741 120.690 -1.949 RESID 214 (W): HA 3.958 3.958 4.509 -0.551 RESID 214 (W): C 178.237 178.237 178.127 0.110 RESID 214 (W): CA 62.810 62.810 58.780 4.030 RESID 214 (W): CB 30.051 30.051 30.084 -0.033 RESID 215 (L): N 117.952 117.952 121.722 -3.770 RESID 215 (L): HA 4.011 4.011 3.535 0.476 RESID 215 (L): C 178.146 178.146 177.754 0.392 RESID 215 (L): CA 58.689 58.689 58.085 0.604 RESID 215 (L): CB 42.080 42.080 41.396 0.684 RESID 216 (Y): N 117.989 117.989 117.590 0.399 RESID 216 (Y): HA 3.802 3.802 3.994 -0.192 RESID 216 (Y): C 176.129 176.129 177.413 -1.284 RESID 216 (Y): CA 62.616 62.616 62.047 0.569 RESID 216 (Y): CB 40.457 40.457 37.596 2.861 RESID 217 (A): N 119.701 119.701 121.290 -1.589 RESID 217 (A): HA 3.903 3.903 3.962 -0.059 RESID 217 (A): C 179.065 179.065 178.557 0.508 RESID 217 (A): CA 55.265 55.265 54.739 0.526 RESID 217 (A): CB 20.303 20.303 17.579 2.724 RESID 218 (L): N 116.571 116.571 118.021 -1.450 RESID 218 (L): HA 4.018 4.018 3.770 0.248 RESID 218 (L): C 179.727 179.727 179.238 0.489 RESID 218 (L): CA 58.455 58.455 57.433 1.022 RESID 218 (L): CB 41.090 41.090 41.539 -0.450 RESID 219 (L): N 117.767 117.767 120.009 -2.242 RESID 219 (L): HA 4.033 4.033 3.918 0.115 RESID 219 (L): C 179.957 179.957 179.170 0.787 RESID 219 (L): CA 58.289 58.289 57.963 0.326 RESID 219 (L): CB 41.198 41.198 40.775 0.423 RESID 220 (A): N 120.157 120.157 119.466 0.691 RESID 220 (A): HA 3.634 3.634 4.090 -0.456 RESID 220 (A): C 177.257 177.257 177.726 -0.469 RESID 220 (A): CA 54.629 54.629 54.294 0.335 RESID 220 (A): CB 17.526 17.526 17.761 -0.235 RESID 221 (C): N 112.095 112.095 114.220 -2.125 RESID 221 (C): HA 4.215 4.215 4.387 -0.172 RESID 221 (C): C 175.443 175.443 173.982 1.461 RESID 221 (C): CA 60.730 60.730 58.524 2.206 RESID 221 (C): CB 29.176 29.176 28.262 0.914 RESID 222 (L): N 123.837 123.837 122.280 1.557 RESID 222 (L): HA 4.443 4.443 4.520 -0.077 RESID 222 (L): C 176.700 176.700 175.389 1.311 RESID 222 (L): CA 55.541 55.541 55.034 0.507 RESID 222 (L): CB 43.127 43.127 43.050 0.077 RESID 223 (E): N 127.156 127.156 122.623 4.533 RESID 223 (E): HA 4.287 4.287 4.705 -0.418 RESID 223 (E): C 175.048 175.048 174.805 0.243 RESID 223 (E): CA 56.599 56.599 55.181 1.418 RESID 223 (E): CB 30.868 30.868 33.822 -2.954 RESID 224 (K): N 119.284 119.284 118.614 0.670 RESID 224 (K): HA 4.442 4.442 4.129 0.313 RESID 224 (K): C 175.151 175.151 174.120 1.031 RESID 224 (K): CA 54.211 54.211 56.768 -2.557 RESID 224 (K): CB 33.633 33.633 30.856 2.777 RESID 225 (P): HA 4.512 4.512 4.438 0.074 RESID 225 (P): C 175.713 175.713 176.480 -0.767 RESID 225 (P): CA 61.820 61.820 63.269 -1.449 RESID 225 (P): CB 34.313 34.313 31.788 2.525 RESID 226 (L): N 122.647 122.647 122.877 -0.230 RESID 226 (L): HA 4.365 4.365 4.588 -0.223 RESID 226 (L): C 178.558 178.558 177.043 1.515 RESID 226 (L): CA 55.079 55.079 53.241 1.838 RESID 226 (L): CB 42.583 42.583 44.644 -2.061 RESID 227 (L): N 125.533 125.533 122.641 2.892 RESID 227 (L): HA 4.563 4.563 4.244 0.319 RESID 227 (L): C 176.406 176.406 176.566 -0.160 RESID 227 (L): CA 53.812 53.812 54.434 -0.622 RESID 227 (L): CB 40.202 40.202 41.191 -0.989 RESID 228 (P): HA 4.295 4.295 4.201 0.094 RESID 228 (P): C 179.449 179.449 178.362 1.087 RESID 228 (P): CA 66.350 66.350 65.599 0.751 RESID 228 (P): CB 31.957 31.957 31.631 0.326 RESID 229 (E): N 116.897 116.897 117.664 -0.767 RESID 229 (E): HA 4.121 4.121 4.005 0.116 RESID 229 (E): C 178.771 178.771 178.695 0.076 RESID 229 (E): CA 59.886 59.886 59.688 0.198 RESID 229 (E): CB 28.516 28.516 28.549 -0.033 RESID 230 (A): N 121.490 121.490 122.727 -1.237 RESID 230 (A): HA 4.063 4.063 3.875 0.188 RESID 230 (A): C 178.464 178.464 179.396 -0.932 RESID 230 (A): CA 54.786 54.786 54.971 -0.185 RESID 230 (A): CB 19.294 19.294 17.890 1.404 RESID 231 (H): N 118.035 118.035 116.513 1.522 RESID 231 (H): HA 4.003 4.003 3.812 0.191 RESID 231 (H): C 176.548 176.548 178.022 -1.474 RESID 231 (H): CA 60.035 60.035 57.701 2.334 RESID 231 (H): CB 30.636 30.636 28.821 1.815 RESID 232 (S): N 111.430 111.430 116.051 -4.621 RESID 232 (S): HA 4.055 4.055 4.107 -0.052 RESID 232 (S): C 177.604 177.604 176.977 0.627 RESID 232 (S): CA 61.562 61.562 62.497 -0.935 RESID 232 (S): CB 62.659 62.659 63.136 -0.477 RESID 233 (L): N 121.487 121.487 120.955 0.532 RESID 233 (L): HA 4.124 4.124 4.036 0.088 RESID 233 (L): C 179.954 179.954 178.593 1.361 RESID 233 (L): CA 57.882 57.882 57.714 0.168 RESID 233 (L): CB 42.690 42.690 41.893 0.797 RESID 234 (I): N 113.730 113.730 115.723 -1.993 RESID 234 (I): HA 4.022 4.022 3.568 0.454 RESID 234 (I): C 177.628 177.628 177.746 -0.118 RESID 234 (I): CA 65.837 65.837 64.632 1.205 RESID 234 (I): CB 36.769 36.769 37.242 -0.473 RESID 235 (R): N 121.994 121.994 119.925 2.069 RESID 235 (R): HA 3.812 3.812 3.980 -0.168 RESID 235 (R): C 178.236 178.236 178.678 -0.442 RESID 235 (R): CA 60.358 60.358 59.914 0.444 RESID 236 (Q): N 119.391 119.391 117.328 2.063 RESID 236 (Q): HA 4.035 4.035 4.082 -0.047 RESID 236 (Q): C 178.759 178.759 178.840 -0.081 RESID 236 (Q): CA 58.802 58.802 58.898 -0.096 RESID 236 (Q): CB 28.119 28.119 28.418 -0.299 RESID 237 (L): N 121.178 121.178 116.446 4.732 RESID 237 (L): HA 4.347 4.347 4.286 0.061 RESID 237 (L): C 179.032 179.032 179.121 -0.089 RESID 237 (L): CA 58.030 58.030 57.485 0.545 RESID 237 (L): CB 42.065 42.065 40.660 1.405 RESID 238 (A): N 121.754 121.754 123.329 -1.575 RESID 238 (A): HA 3.951 3.951 4.056 -0.105 RESID 238 (A): C 179.520 179.520 179.475 0.045 RESID 238 (A): CA 55.894 55.894 54.813 1.081 RESID 238 (A): CB 18.162 18.162 18.367 -0.205 RESID 239 (R): N 118.120 118.120 116.546 1.574 RESID 239 (R): HA 4.010 4.010 4.040 -0.030 RESID 239 (R): C 179.055 179.055 178.892 0.163 RESID 239 (R): CA 59.883 59.883 59.215 0.667 RESID 239 (R): CB 29.546 29.546 30.107 -0.561 RESID 240 (R): N 121.372 121.372 119.202 2.170 RESID 240 (R): C 178.491 178.491 178.193 0.298 RESID 240 (R): CA 57.808 57.808 59.079 -1.271 RESID 241 (C): N 116.184 116.184 118.021 -1.837 RESID 241 (C): HA 4.178 4.178 3.987 0.191 RESID 241 (C): C 176.551 176.551 177.465 -0.914 RESID 241 (C): CA 64.845 64.845 62.998 1.847 RESID 241 (C): CB 27.364 27.364 26.676 0.688 RESID 242 (S): N 114.697 114.697 116.036 -1.339 RESID 242 (S): HA 3.986 3.986 4.126 -0.140 RESID 242 (S): CA 62.000 62.000 62.169 -0.169 RESID 242 (S): CB 62.769 62.769 62.650 0.119 RESID 243 (E): N 122.380 122.380 120.432 1.948 RESID 243 (E): HA 4.023 4.023 4.073 -0.050 RESID 243 (E): C 179.484 179.484 178.634 0.850 RESID 243 (E): CA 59.394 59.394 59.169 0.225 RESID 243 (E): CB 30.009 30.009 29.204 0.805 RESID 244 (V): N 118.336 118.336 119.538 -1.202 RESID 244 (V): HA 3.723 3.723 3.519 0.204 RESID 244 (V): C 178.304 178.304 178.250 0.054 RESID 244 (V): CA 65.967 65.967 65.928 0.039 RESID 244 (V): CB 31.601 31.601 30.656 0.945 RESID 245 (R): N 120.212 120.212 117.845 2.367 RESID 245 (R): HA 3.728 3.728 4.000 -0.272 RESID 245 (R): C 177.255 177.255 177.710 -0.455 RESID 245 (R): CA 59.586 59.586 58.898 0.688 RESID 245 (R): CB 30.794 30.794 29.855 0.939 RESID 246 (L): N 116.383 116.383 117.325 -0.942 RESID 246 (L): HA 4.189 4.189 4.142 0.047 RESID 246 (L): C 178.279 178.279 178.312 -0.033 RESID 246 (L): CA 56.764 56.764 56.350 0.414 RESID 246 (L): CB 42.330 42.330 41.762 0.568 RESID 247 (L): N 117.433 117.433 117.069 0.364 RESID 247 (L): HA 4.339 4.339 4.383 -0.044 RESID 247 (L): C 177.930 177.930 177.429 0.501 RESID 247 (L): CA 55.024 55.024 55.140 -0.116 RESID 247 (L): CB 42.254 42.254 42.605 -0.351 RESID 248 (V): N 118.009 118.009 117.112 0.897 RESID 248 (V): HA 4.007 4.007 3.688 0.319 RESID 248 (V): C 176.093 176.093 175.973 0.120 RESID 248 (V): CA 62.753 62.753 63.521 -0.768 RESID 248 (V): CB 32.142 32.142 32.180 -0.038 RESID 249 (D): N 123.889 123.889 121.998 1.891 RESID 249 (D): HA 4.639 4.639 4.452 0.186 RESID 249 (D): C 176.171 176.171 175.829 0.342 RESID 249 (D): CA 55.031 55.031 56.143 -1.112 RESID 249 (D): CB 42.089 42.089 40.891 1.198 RESID 250 (S): N 113.509 113.509 109.592 3.917 RESID 250 (S): HA 4.592 4.592 4.385 0.207 RESID 250 (S): C 174.673 174.673 173.962 0.711 RESID 250 (S): CA 57.626 57.626 57.796 -0.170 RESID 250 (S): CB 64.536 64.536 63.719 0.817 RESID 251 (K): N 123.089 123.089 118.499 4.590 RESID 251 (K): HA 4.065 4.065 4.211 -0.146 RESID 251 (K): C 175.837 175.837 176.860 -1.023 RESID 251 (K): CA 57.490 57.490 57.977 -0.487 RESID 251 (K): CB 32.100 32.100 32.130 -0.030 RESID 252 (D): N 117.431 117.431 119.933 -2.502 RESID 252 (D): HA 4.624 4.624 4.757 -0.133 RESID 252 (D): C 175.468 175.468 175.964 -0.496 RESID 252 (D): CA 54.110 54.110 55.260 -1.150 RESID 252 (D): CB 41.098 41.098 41.026 0.072 RESID 253 (D): N 122.247 122.247 121.256 0.991 RESID 253 (D): HA 4.452 4.452 4.389 0.063 RESID 253 (D): CA 55.120 55.120 56.054 -0.934 RESID 253 (D): CB 43.601 43.601 41.539 2.062 RESID 254 (E): N 126.031 126.031 113.677 12.354 RESID 254 (E): CA 58.628 58.628 56.943 1.685 RESID 254 (E): CB 29.695 29.695 30.000 -0.305 RESID 255 (R): N 119.113 119.113 120.128 -1.015 RESID 255 (R): HA 4.187 4.187 4.542 -0.355 RESID 255 (R): C 177.334 177.334 177.599 -0.265 RESID 255 (R): CA 58.540 58.540 57.537 1.003 RESID 256 (V): N 116.595 116.595 122.523 -5.928 RESID 256 (V): HA 3.325 3.325 3.656 -0.331 RESID 256 (V): CA 69.497 69.497 68.908 0.589 RESID 256 (V): CB 29.501 29.501 29.678 -0.177 RESID 257 (P): HA 3.578 3.578 4.109 -0.531 RESID 257 (P): C 177.704 177.704 178.271 -0.567 RESID 257 (P): CA 66.171 66.171 66.300 -0.129 RESID 257 (P): CB 31.669 31.669 30.627 1.042 RESID 258 (A): N 117.252 117.252 120.741 -3.489 RESID 258 (A): HA 3.950 3.950 4.013 -0.063 RESID 258 (A): C 179.046 179.046 179.838 -0.792 RESID 258 (A): CA 55.122 55.122 55.104 0.018 RESID 258 (A): CB 21.015 21.015 18.364 2.651 RESID 259 (L): N 117.741 117.741 118.832 -1.091 RESID 259 (L): HA 3.759 3.759 3.905 -0.146 RESID 259 (L): C 178.676 178.676 179.175 -0.499 RESID 259 (L): CA 58.027 58.027 58.251 -0.224 RESID 259 (L): CB 41.256 41.256 41.854 -0.598 RESID 260 (N): N 116.085 116.085 117.212 -1.127 RESID 260 (N): HA 4.182 4.182 4.357 -0.175 RESID 260 (N): C 178.872 178.872 177.941 0.931 RESID 260 (N): CA 55.750 55.750 56.295 -0.545 RESID 260 (N): CB 37.615 37.615 38.630 -1.015 RESID 261 (L): N 122.547 122.547 120.759 1.788 RESID 261 (L): HA 4.163 4.163 4.134 0.029 RESID 261 (L): C 176.074 176.074 178.814 -2.740 RESID 261 (L): CA 54.422 54.422 57.834 -3.412 RESID 261 (L): CB 41.084 41.084 41.278 -0.194 RESID 262 (L): N 118.924 118.924 120.142 -1.218 RESID 262 (L): HA 3.913 3.913 3.979 -0.066 RESID 262 (L): C 178.947 178.947 179.168 -0.221 RESID 262 (L): CA 58.994 58.994 57.620 1.375 RESID 262 (L): CB 42.038 42.038 40.950 1.088 RESID 263 (I): N 117.776 117.776 118.023 -0.247 RESID 263 (I): HA 3.429 3.429 3.846 -0.417 RESID 263 (I): C 178.496 178.496 177.763 0.733 RESID 263 (I): CA 66.981 66.981 63.426 3.555 RESID 263 (I): CB 39.130 39.130 36.278 2.852 RESID 264 (C): N 121.278 121.278 119.023 2.255 RESID 264 (C): HA 4.395 4.395 4.112 0.283 RESID 264 (C): C 176.124 176.124 177.490 -1.366 RESID 264 (C): CA 61.571 61.571 63.704 -2.133 RESID 264 (C): CB 25.955 25.955 27.521 -1.566 RESID 265 (L): N 118.506 118.506 120.970 -2.464 RESID 265 (L): HA 3.963 3.963 3.843 0.120 RESID 265 (L): C 180.274 180.274 178.978 1.296 RESID 265 (L): CA 58.427 58.427 58.093 0.334 RESID 265 (L): CB 40.785 40.785 40.852 -0.067 RESID 266 (V): N 118.351 118.351 118.974 -0.623 RESID 266 (V): HA 3.813 3.813 3.588 0.225 RESID 266 (V): CA 68.205 68.205 67.205 1.000 RESID 266 (V): CB 32.256 32.256 31.335 0.920 RESID 267 (S): N 112.360 112.360 115.911 -3.551 RESID 267 (S): HA 4.051 4.051 4.288 -0.237 RESID 267 (S): C 175.589 175.589 176.973 -1.384 RESID 267 (S): CA 60.618 60.618 61.880 -1.262 RESID 267 (S): CB 63.778 63.778 63.201 0.577 RESID 268 (R): N 116.867 116.867 120.683 -3.816 RESID 268 (R): HA 4.580 4.580 4.263 0.317 RESID 268 (R): C 177.681 177.681 178.758 -1.077 RESID 268 (R): CA 56.455 56.455 58.098 -1.643 RESID 268 (R): CB 31.050 31.050 30.341 0.709 RESID 269 (Y): N 119.113 119.113 121.913 -2.800 RESID 269 (Y): HA 4.297 4.297 4.100 0.197 RESID 269 (Y): C 175.992 175.992 177.066 -1.074 RESID 269 (Y): CA 61.927 61.927 61.285 0.642 RESID 269 (Y): CB 39.007 39.007 38.517 0.490 RESID 270 (F): N 113.253 113.253 117.978 -4.725 RESID 270 (F): HA 4.473 4.473 4.166 0.307 RESID 270 (F): C 175.642 175.642 175.211 0.431 RESID 270 (F): CA 59.203 59.203 60.059 -0.856 RESID 270 (F): CB 38.372 38.372 41.049 -2.677 RESID 271 (D): N 112.615 112.615 115.745 -3.130 RESID 271 (D): HA 4.346 4.346 4.243 0.103 RESID 271 (D): C 175.421 175.421 174.056 1.365 RESID 271 (D): CA 56.329 56.329 54.029 2.300 RESID 271 (D): CB 39.489 39.489 39.590 -0.101 RESID 272 (Q): N 118.604 118.604 120.078 -1.474 RESID 272 (Q): HA 4.756 4.756 3.876 0.880 RESID 272 (Q): C 176.580 176.580 176.450 0.130 RESID 272 (Q): CA 52.056 52.056 56.782 -4.726 RESID 272 (Q): CB 26.224 26.224 28.415 -2.191 RESID 273 (R): N 120.769 120.769 121.618 -0.849 RESID 273 (R): HA 3.877 3.877 4.028 -0.151 RESID 273 (R): C 177.294 177.294 177.849 -0.555 RESID 273 (R): CA 59.150 59.150 58.124 1.026 RESID 273 (R): CB 30.249 30.249 30.090 0.159 RESID 274 (D): N 116.531 116.531 119.068 -2.537 RESID 274 (D): HA 4.394 4.394 4.430 -0.036 RESID 274 (D): C 176.287 176.287 177.000 -0.713 RESID 274 (D): CA 55.013 55.013 56.607 -1.594 RESID 274 (D): CB 38.743 38.743 39.980 -1.236 RESID 275 (L): N 119.449 119.449 118.875 0.574 RESID 275 (L): HA 4.422 4.422 4.418 0.004 RESID 275 (L): C 175.775 175.775 175.545 0.230 RESID 275 (L): CA 53.986 53.986 53.907 0.079 RESID 275 (L): CB 41.189 41.189 42.403 -1.214 RESID 276 (A): N 120.138 120.138 121.814 -1.676 RESID 276 (A): HA 4.193 4.193 4.338 -0.145 RESID 276 (A): C 178.151 178.151 176.487 1.664 RESID 276 (A): CA 52.193 52.193 51.828 0.365 RESID 276 (A): CB 19.789 19.789 19.832 -0.044 RESID 277 (D): N 120.481 120.481 121.101 -0.620 RESID 277 (D): HA 4.675 4.675 4.283 0.392 RESID 277 (D): C 175.832 175.832 175.438 0.394 RESID 277 (D): CA 54.497 54.497 55.379 -0.882 RESID 277 (D): CB 41.128 41.128 39.566 1.562 RESID 278 (E): N 125.411 125.411 119.836 5.575 RESID 278 (E): HA 4.724 4.724 4.304 0.420 RESID 278 (E): C 174.468 174.468 176.224 -1.756 RESID 278 (E): CA 53.412 53.412 55.206 -1.794 RESID 278 (E): CB 30.265 30.265 29.286 0.979 RESID 279 (P): HA 4.401 4.401 4.178 0.223 RESID 279 (P): C 176.774 176.774 176.983 -0.209 RESID 279 (P): CA 63.222 63.222 65.018 -1.796 RESID 279 (P): CB 32.237 32.237 32.074 0.163 RESID 280 (S): N 115.767 115.767 106.292 9.475 RESID 280 (S): HA 4.400 4.400 4.472 -0.072 RESID 280 (S): C 174.367 174.367 173.299 1.068 RESID 280 (S): CA 58.311 58.311 58.765 -0.454 RESID 280 (S): CB 63.731 63.731 64.682 -0.951 RESID 281 (L): N 123.948 123.948 116.359 7.589 RESID 281 (L): HA 4.376 4.376 4.397 -0.021 RESID 281 (L): C 176.913 176.913 176.216 0.697 RESID 281 (L): CA 55.022 55.022 56.239 -1.217 RESID 281 (L): CB 42.499 42.499 40.977 1.522 RESID 282 (E): N 121.552 121.552 120.400 1.152 RESID 282 (E): HA 4.247 4.247 3.942 0.305 RESID 282 (E): C 174.914 174.914 175.948 -1.034 RESID 282 (E): CA 56.369 56.369 58.737 -2.369 RESID 282 (E): CB 30.657 30.657 29.830 0.827 N HA C CA CB H RESID 97 (S): -6.166 -0.088 -1.228 -4.022 2.163 ----- RESID 98 (P): ----- -0.078 0.872 -0.398 2.507 ----- RESID 99 (T): -1.842 0.269 -0.020 -0.860 2.373 ----- RESID 100 (L): 0.595 0.060 0.532 -0.021 -0.380 ----- RESID 101 (Q): -0.392 0.104 0.004 0.771 0.341 ----- RESID 102 (W): -0.659 -0.163 0.333 2.577 -0.390 ----- RESID 103 (Q): -1.674 0.038 -0.177 0.826 -0.963 ----- RESID 104 (Q): -1.746 -0.025 0.992 -0.029 -0.483 ----- RESID 105 (Q): 3.608 0.215 0.344 -0.019 0.223 ----- RESID 106 (Q): -0.542 -0.284 1.495 -1.057 -2.921 ----- RESID 107 (V): 1.819 -0.232 -0.605 2.294 -0.096 ----- RESID 108 (A): 1.349 0.317 1.988 -0.021 0.078 ----- RESID 109 (Q): -0.357 0.104 0.434 0.277 0.021 ----- RESID 110 (F): 0.287 0.233 -0.127 -0.848 0.858 ----- RESID 111 (S): -0.236 -0.425 0.655 0.991 -0.142 ----- RESID 112 (T): -0.770 -0.126 -0.293 0.155 -0.257 ----- RESID 113 (V): 3.792 -0.186 1.237 0.930 0.493 ----- RESID 114 (R): 1.812 -0.362 0.530 1.474 1.377 ----- RESID 115 (Q): 0.890 0.034 0.617 0.414 0.037 ----- RESID 116 (N): 0.962 0.114 0.487 0.370 -0.897 ----- RESID 117 (V): 3.550 -0.045 1.128 0.712 -0.213 ----- RESID 118 (N): -1.457 -0.061 0.693 0.624 0.630 ----- RESID 119 (K): 0.029 -0.032 -0.650 0.444 0.656 ----- RESID 120 (H): -3.134 0.459 -1.883 -0.953 1.807 ----- RESID 121 (R): 1.419 0.147 -0.392 0.610 0.458 ----- RESID 122 (S): -0.719 -0.206 0.034 1.173 -0.641 ----- RESID 123 (H): 0.157 -0.296 0.013 0.447 0.141 ----- RESID 124 (W): -0.804 0.150 0.624 1.299 0.378 ----- RESID 125 (K): 0.625 0.016 -0.882 0.203 -0.061 ----- RESID 126 (S): -1.734 0.018 0.216 -0.141 0.725 ----- RESID 127 (Q): 1.937 -0.251 -0.787 -0.847 -0.596 ----- RESID 128 (Q): 1.661 0.088 -0.817 -1.819 0.223 ----- RESID 129 (L): 15.235 -0.403 0.784 -0.337 0.635 ----- RESID 130 (D): 1.200 0.216 -0.643 -1.681 2.349 ----- RESID 131 (S): 6.332 0.124 0.320 0.138 -0.389 ----- RESID 132 (N): 4.725 -0.018 -0.604 0.828 -1.987 ----- RESID 133 (V): 3.148 0.209 0.446 -1.678 1.563 ----- RESID 134 (T): 5.373 -0.311 0.411 -1.312 0.242 ----- RESID 135 (M): 2.701 -0.965 -0.718 2.063 -0.084 ----- RESID 136 (P): ----- -0.099 -0.687 -0.748 -1.170 ----- RESID 137 (K): -1.817 0.187 1.451 -0.748 -0.434 ----- RESID 138 (S): 1.705 -0.486 -0.135 2.167 -0.661 ----- RESID 139 (E): -1.621 0.120 -0.748 0.367 -0.435 ----- RESID 140 (D): 0.548 -0.242 -2.083 0.804 -0.294 ----- RESID 141 (E): 4.025 -1.635 -0.320 -1.281 -0.011 ----- RESID 142 (E): -1.538 -0.071 0.145 -0.188 0.155 ----- RESID 143 (G): 1.805 ----- 1.608 0.727 ----- ----- RESID 144 (W): -0.182 -0.164 0.234 2.093 0.246 ----- RESID 145 (K): -0.448 -0.523 -1.194 1.258 0.036 ----- RESID 146 (K): -2.113 -0.323 0.915 0.062 0.159 ----- RESID 147 (F): 3.946 -0.100 -2.100 1.025 1.113 ----- RESID 148 (C): -5.529 -0.343 -0.466 0.150 -0.100 ----- RESID 149 (L): -5.682 0.747 1.197 -1.215 -0.562 ----- RESID 150 (G): 2.919 ----- 1.092 -0.003 ----- ----- RESID 151 (E): -1.494 ----- ----- ----- ----- ----- RESID 152 (K): ----- 0.108 -0.078 -0.343 -0.045 ----- RESID 153 (L): 4.617 0.328 0.386 -1.270 0.907 ----- RESID 154 (C): -1.954 -0.115 -1.598 0.175 0.253 ----- RESID 155 (A): 3.412 0.231 1.083 0.460 0.893 ----- RESID 156 (D): 3.523 0.346 0.395 -1.538 0.499 ----- RESID 157 (G): 2.060 ----- 1.202 0.187 ----- ----- RESID 158 (A): 0.716 -0.198 0.897 0.649 0.104 ----- RESID 159 (V): -0.194 0.394 1.146 -1.884 0.765 ----- RESID 160 (G): 6.165 ----- -0.766 0.598 ----- ----- RESID 161 (P): ----- 0.193 -0.012 -0.473 0.044 ----- RESID 162 (A): 7.163 0.085 0.631 -0.746 1.685 ----- RESID 163 (T): 0.065 -0.019 -1.610 -1.552 -0.038 ----- RESID 164 (N): -0.449 0.260 -0.822 -2.126 0.383 ----- RESID 165 (E): 4.836 0.216 1.159 -0.857 2.376 ----- RESID 166 (S): 4.812 0.050 0.597 -0.697 -0.431 ----- RESID 167 (P): ----- -0.199 0.891 0.283 1.155 ----- RESID 168 (G): -2.315 ----- -0.590 -0.506 ----- ----- RESID 169 (I): -0.381 -0.474 0.652 0.398 -0.979 ----- RESID 170 (D): 7.553 -0.057 -0.219 -1.936 -0.260 ----- RESID 171 (Y): 2.640 -0.157 -0.223 -1.715 -1.257 ----- RESID 172 (V): 0.720 -0.133 ----- -0.350 0.177 ----- RESID 173 (Q): 3.819 -0.054 ----- 1.290 1.872 ----- RESID 174 (I): -3.941 0.299 -0.692 0.746 -0.210 ----- RESID 175 (G): 1.835 ----- -0.740 -0.984 ----- ----- RESID 176 (F): 0.813 -0.776 2.803 ----- 0.041 ----- RESID 178 (P): ----- ----- -1.488 -1.723 -6.278 ----- RESID 179 (L): 1.486 -0.750 0.634 0.382 -4.388 ----- RESID 180 (L): 8.595 -0.195 ----- 0.912 -1.402 ----- RESID 181 (S): ----- ----- -1.471 -0.214 -0.202 ----- RESID 182 (I): -2.401 0.464 0.056 -0.714 1.350 ----- RESID 183 (V): -7.262 0.499 2.597 -0.594 -0.328 ----- RESID 184 (S): 3.383 -0.076 -1.282 1.451 -0.143 ----- RESID 185 (R): -4.126 -0.070 -0.324 0.027 0.534 ----- RESID 186 (M): 0.598 0.025 0.441 -0.278 1.257 ----- RESID 187 (N): 2.992 0.054 -1.313 -1.520 -1.442 ----- RESID 188 (Q): -5.348 -0.039 0.805 -0.391 -0.551 ----- RESID 189 (A): 3.468 -0.068 0.795 0.455 -0.485 ----- RESID 190 (T): 1.822 -0.184 -1.998 1.538 -0.179 ----- RESID 191 (V): 1.778 -0.411 -0.478 1.688 0.482 ----- RESID 192 (T): -2.778 -0.464 -0.901 0.767 -0.169 ----- RESID 193 (S): 1.635 -0.693 -3.619 1.402 5.110 ----- RESID 194 (V): -2.803 -0.829 0.888 0.608 -1.825 ----- RESID 195 (L): 2.208 -0.224 0.551 1.307 -0.017 ----- RESID 196 (E): 3.393 0.412 -0.724 0.556 -1.225 ----- RESID 197 (Y): -0.733 0.417 2.354 -2.838 -1.736 ----- RESID 198 (L): -1.244 0.672 0.539 -0.385 -0.470 ----- RESID 199 (S): 2.970 0.177 1.276 1.091 -0.194 ----- RESID 200 (N): 2.262 -0.037 2.079 0.568 -1.406 ----- RESID 201 (W): 1.788 0.080 1.137 1.853 -0.308 ----- RESID 202 (F): 0.147 0.500 0.919 -4.824 -4.207 ----- RESID 203 (G): -1.608 ----- 0.674 1.793 ----- ----- RESID 204 (E): -1.722 0.211 0.730 0.523 2.578 ----- RESID 205 (R): 1.417 0.701 -1.156 -1.654 3.750 ----- RESID 206 (D): -3.959 0.495 -0.975 -0.742 0.504 ----- RESID 207 (F): 7.590 -0.062 0.057 1.559 4.451 ----- RESID 208 (T): -0.994 1.095 -0.907 -5.993 0.298 ----- RESID 209 (P): ----- -0.224 -0.782 0.511 -0.078 ----- RESID 210 (E): -3.564 -0.302 0.760 2.263 -1.138 ----- RESID 211 (L): -2.137 -0.396 -0.269 0.395 -0.096 ----- RESID 212 (G): -0.314 ----- -1.070 1.720 ----- ----- RESID 213 (R): -4.253 -1.395 1.168 0.570 -0.782 ----- RESID 214 (W): -1.949 -0.551 0.110 4.030 -0.033 ----- RESID 215 (L): -3.770 0.476 0.392 0.604 0.684 ----- RESID 216 (Y): 0.399 -0.192 -1.284 0.569 2.861 ----- RESID 217 (A): -1.589 -0.059 0.508 0.526 2.724 ----- RESID 218 (L): -1.450 0.248 0.489 1.022 -0.450 ----- RESID 219 (L): -2.242 0.115 0.787 0.326 0.423 ----- RESID 220 (A): 0.691 -0.456 -0.469 0.335 -0.235 ----- RESID 221 (C): -2.125 -0.172 1.461 2.206 0.914 ----- RESID 222 (L): 1.557 -0.077 1.311 0.507 0.077 ----- RESID 223 (E): 4.533 -0.418 0.243 1.418 -2.954 ----- RESID 224 (K): 0.670 0.313 1.031 -2.557 2.777 ----- RESID 225 (P): ----- 0.074 -0.767 -1.449 2.525 ----- RESID 226 (L): -0.230 -0.223 1.515 1.838 -2.061 ----- RESID 227 (L): 2.892 0.319 -0.160 -0.622 -0.989 ----- RESID 228 (P): ----- 0.094 1.087 0.751 0.326 ----- RESID 229 (E): -0.767 0.116 0.076 0.198 -0.033 ----- RESID 230 (A): -1.237 0.188 -0.932 -0.185 1.404 ----- RESID 231 (H): 1.522 0.191 -1.474 2.334 1.815 ----- RESID 232 (S): -4.621 -0.052 0.627 -0.935 -0.477 ----- RESID 233 (L): 0.532 0.088 1.361 0.168 0.797 ----- RESID 234 (I): -1.993 0.454 -0.118 1.205 -0.473 ----- RESID 235 (R): 2.069 -0.168 -0.442 0.444 ----- ----- RESID 236 (Q): 2.063 -0.047 -0.081 -0.096 -0.299 ----- RESID 237 (L): 4.732 0.061 -0.089 0.545 1.405 ----- RESID 238 (A): -1.575 -0.105 0.045 1.081 -0.205 ----- RESID 239 (R): 1.574 -0.030 0.163 0.667 -0.561 ----- RESID 240 (R): 2.170 ----- 0.298 -1.271 ----- ----- RESID 241 (C): -1.837 0.191 -0.914 1.847 0.688 ----- RESID 242 (S): -1.339 -0.140 ----- -0.169 0.119 ----- RESID 243 (E): 1.948 -0.050 0.850 0.225 0.805 ----- RESID 244 (V): -1.202 0.204 0.054 0.039 0.945 ----- RESID 245 (R): 2.367 -0.272 -0.455 0.688 0.939 ----- RESID 246 (L): -0.942 0.047 -0.033 0.414 0.568 ----- RESID 247 (L): 0.364 -0.044 0.501 -0.116 -0.351 ----- RESID 248 (V): 0.897 0.319 0.120 -0.768 -0.038 ----- RESID 249 (D): 1.891 0.186 0.342 -1.112 1.198 ----- RESID 250 (S): 3.917 0.207 0.711 -0.170 0.817 ----- RESID 251 (K): 4.590 -0.146 -1.023 -0.487 -0.030 ----- RESID 252 (D): -2.502 -0.133 -0.496 -1.150 0.072 ----- RESID 253 (D): 0.991 0.063 ----- -0.934 2.062 ----- RESID 254 (E): 12.354 ----- ----- 1.685 -0.305 ----- RESID 255 (R): -1.015 -0.355 -0.265 1.003 ----- ----- RESID 256 (V): -5.928 -0.331 ----- 0.589 -0.177 ----- RESID 257 (P): ----- -0.531 -0.567 -0.129 1.042 ----- RESID 258 (A): -3.489 -0.063 -0.792 0.018 2.651 ----- RESID 259 (L): -1.091 -0.146 -0.499 -0.224 -0.598 ----- RESID 260 (N): -1.127 -0.175 0.931 -0.545 -1.015 ----- RESID 261 (L): 1.788 0.029 -2.740 -3.412 -0.194 ----- RESID 262 (L): -1.218 -0.066 -0.221 1.375 1.088 ----- RESID 263 (I): -0.247 -0.417 0.733 3.555 2.852 ----- RESID 264 (C): 2.255 0.283 -1.366 -2.133 -1.566 ----- RESID 265 (L): -2.464 0.120 1.296 0.334 -0.067 ----- RESID 266 (V): -0.623 0.225 ----- 1.000 0.920 ----- RESID 267 (S): -3.551 -0.237 -1.384 -1.262 0.577 ----- RESID 268 (R): -3.816 0.317 -1.077 -1.643 0.709 ----- RESID 269 (Y): -2.800 0.197 -1.074 0.642 0.490 ----- RESID 270 (F): -4.725 0.307 0.431 -0.856 -2.677 ----- RESID 271 (D): -3.130 0.103 1.365 2.300 -0.101 ----- RESID 272 (Q): -1.474 0.880 0.130 -4.726 -2.191 ----- RESID 273 (R): -0.849 -0.151 -0.555 1.026 0.159 ----- RESID 274 (D): -2.537 -0.036 -0.713 -1.594 -1.236 ----- RESID 275 (L): 0.574 0.004 0.230 0.079 -1.214 ----- RESID 276 (A): -1.676 -0.145 1.664 0.365 -0.044 ----- RESID 277 (D): -0.620 0.392 0.394 -0.882 1.562 ----- RESID 278 (E): 5.575 0.420 -1.756 -1.794 0.979 ----- RESID 279 (P): ----- 0.223 -0.209 -1.796 0.163 ----- RESID 280 (S): 9.475 -0.072 1.068 -0.454 -0.951 ----- RESID 281 (L): 7.589 -0.021 0.697 -1.217 1.522 ----- RESID 282 (E): 1.152 0.305 -1.034 -2.369 0.827 ----- DATA CS_STAT_INFO N RMS: 3.363 ppm Count: 173 Average Difference: -0.536 +/- 3.329 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 181 Average Difference: 0.008 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.004 ppm Count: 177 Average Difference: -0.043 +/- 1.006 ppm DATA CS_STAT_INFO CA RMS: 1.400 ppm Count: 184 Average Difference: 0.005 +/- 1.404 ppm DATA CS_STAT_INFO CB RMS: 1.409 ppm Count: 174 Average Difference: -0.161 +/- 1.404 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 96 (Y): HA 4.500 4.500 4.665 -0.165 RESID 96 (Y): C 175.185 175.185 176.496 -1.311 RESID 96 (Y): CA 57.577 57.577 60.214 -2.637 RESID 96 (Y): CB 38.975 38.975 38.604 0.371 RESID 97 (S): N 117.165 117.165 117.272 -0.107 RESID 97 (S): HA 4.445 4.445 4.531 -0.086 RESID 97 (S): C 172.747 172.747 174.281 -1.534 RESID 97 (S): CA 56.428 56.428 60.000 -3.572 RESID 97 (S): CB 63.554 63.554 62.411 1.143 RESID 98 (P): HA 4.608 4.608 4.458 0.150 RESID 98 (P): C 177.281 177.281 176.816 0.465 RESID 98 (P): CA 62.243 62.243 63.401 -1.158 RESID 98 (P): CB 32.637 32.637 31.833 0.804 RESID 99 (T): N 113.440 113.440 111.978 1.462 RESID 99 (T): HA 4.243 4.243 3.965 0.278 RESID 99 (T): C 175.850 175.850 176.128 -0.278 RESID 99 (T): CA 61.853 61.853 63.245 -1.392 RESID 99 (T): CB 70.651 70.651 68.258 2.393 RESID 100 (L): N 122.812 122.812 121.014 1.798 RESID 100 (L): HA 4.096 4.096 4.076 0.020 RESID 100 (L): C 179.152 179.152 178.763 0.389 RESID 100 (L): CA 58.127 58.127 58.494 -0.367 RESID 100 (L): CB 41.270 41.270 41.840 -0.570 RESID 101 (Q): N 117.908 117.908 118.087 -0.179 RESID 101 (Q): HA 4.126 4.126 4.231 -0.105 RESID 101 (Q): C 178.219 178.219 178.456 -0.237 RESID 101 (Q): CA 59.803 59.803 58.888 0.915 RESID 101 (Q): CB 28.137 28.137 28.437 -0.300 RESID 102 (W): N 121.784 121.784 121.416 0.368 RESID 102 (W): HA 4.155 4.155 4.470 -0.315 RESID 102 (W): C 178.685 178.685 178.542 0.143 RESID 102 (W): CA 62.579 62.579 59.095 3.484 RESID 102 (W): CB 29.029 29.029 28.959 0.070 RESID 103 (Q): N 117.024 117.024 117.091 -0.067 RESID 103 (Q): HA 3.980 3.980 3.992 -0.012 RESID 103 (Q): C 178.050 178.050 179.062 -1.012 RESID 103 (Q): CA 60.048 60.048 58.824 1.224 RESID 103 (Q): CB 27.808 27.808 28.627 -0.818 RESID 104 (Q): N 117.440 117.440 119.286 -1.846 RESID 104 (Q): HA 3.918 3.918 3.959 -0.041 RESID 104 (Q): C 179.675 179.675 178.117 1.558 RESID 104 (Q): CA 59.003 59.003 58.996 0.007 RESID 104 (Q): CB 28.017 28.017 28.440 -0.423 RESID 105 (Q): N 120.643 120.643 118.491 2.152 RESID 105 (Q): HA 4.048 4.048 3.790 0.258 RESID 105 (Q): C 178.973 178.973 178.060 0.913 RESID 105 (Q): CA 58.756 58.756 58.909 -0.153 RESID 105 (Q): CB 27.881 27.881 27.753 0.128 RESID 106 (Q): N 117.528 117.528 119.094 -1.566 RESID 106 (Q): HA 3.899 3.899 4.072 -0.173 RESID 106 (Q): C 180.383 180.383 178.575 1.808 RESID 106 (Q): CA 57.248 57.248 58.257 -1.009 RESID 106 (Q): CB 25.974 25.974 28.205 -2.231 RESID 107 (V): N 122.091 122.091 120.296 1.795 RESID 107 (V): HA 3.510 3.510 3.793 -0.283 RESID 107 (V): C 177.335 177.335 177.710 -0.375 RESID 107 (V): CA 67.461 67.461 64.841 2.619 RESID 107 (V): CB 31.668 31.668 31.193 0.475 RESID 108 (A): N 123.158 123.158 121.919 1.239 RESID 108 (A): HA 4.214 4.214 3.868 0.346 RESID 108 (A): C 181.095 181.095 179.422 1.673 RESID 108 (A): CA 55.399 55.399 55.617 -0.218 RESID 108 (A): CB 17.894 17.894 18.137 -0.243 RESID 109 (Q): N 117.356 117.356 118.222 -0.866 RESID 109 (Q): HA 4.130 4.130 4.082 0.048 RESID 109 (Q): C 178.527 178.527 177.849 0.678 RESID 109 (Q): CA 58.554 58.554 58.291 0.263 RESID 109 (Q): CB 28.292 28.292 28.582 -0.290 RESID 110 (F): N 121.228 121.228 120.716 0.512 RESID 110 (F): HA 4.414 4.414 4.044 0.370 RESID 110 (F): C 177.032 177.032 177.314 -0.282 RESID 110 (F): CA 60.296 60.296 61.256 -0.960 RESID 110 (F): CB 39.876 39.876 39.085 0.791 RESID 111 (S): N 113.322 113.322 113.594 -0.272 RESID 111 (S): HA 3.831 3.831 4.035 -0.204 RESID 111 (S): C 177.382 177.382 176.890 0.492 RESID 111 (S): CA 62.141 62.141 61.172 0.969 RESID 111 (S): CB 62.815 62.815 62.993 -0.178 RESID 112 (T): N 118.330 118.330 119.585 -1.255 RESID 112 (T): HA 3.919 3.919 4.011 -0.092 RESID 112 (T): C 176.028 176.028 176.442 -0.414 RESID 112 (T): CA 66.668 66.668 66.642 0.026 RESID 112 (T): CB 68.590 68.590 68.934 -0.345 RESID 113 (V): N 124.537 124.537 121.076 3.461 RESID 113 (V): HA 3.634 3.634 3.703 -0.069 RESID 113 (V): C 178.449 178.449 177.562 0.887 RESID 113 (V): CA 67.193 67.193 66.311 0.882 RESID 113 (V): CB 31.856 31.856 31.069 0.787 RESID 114 (R): N 118.481 118.481 117.935 0.546 RESID 114 (R): HA 3.533 3.533 3.835 -0.302 RESID 114 (R): C 179.350 179.350 178.823 0.527 RESID 114 (R): CA 60.002 60.002 58.703 1.299 RESID 114 (R): CB 30.391 30.391 29.219 1.172 RESID 115 (Q): N 119.179 119.179 118.256 0.923 RESID 115 (Q): HA 4.089 4.089 4.056 0.033 RESID 115 (Q): C 178.700 178.700 178.239 0.461 RESID 115 (Q): CA 58.828 58.828 58.460 0.368 RESID 115 (Q): CB 28.230 28.230 28.275 -0.045 RESID 116 (N): N 120.054 120.054 119.348 0.706 RESID 116 (N): HA 4.334 4.334 4.515 -0.181 RESID 116 (N): C 178.100 178.100 177.578 0.522 RESID 116 (N): CA 56.052 56.052 56.497 -0.445 RESID 116 (N): CB 37.526 37.526 38.028 -0.502 RESID 117 (V): N 122.251 122.251 118.727 3.524 RESID 117 (V): HA 3.699 3.699 3.611 0.088 RESID 117 (V): C 178.103 178.103 177.245 0.858 RESID 117 (V): CA 66.907 66.907 66.370 0.537 RESID 117 (V): CB 31.575 31.575 31.739 -0.164 RESID 118 (N): N 116.050 116.050 116.921 -0.871 RESID 118 (N): HA 4.434 4.434 4.578 -0.144 RESID 118 (N): C 178.086 178.086 177.215 0.871 RESID 118 (N): CA 56.501 56.501 55.835 0.666 RESID 118 (N): CB 38.954 38.954 38.327 0.627 RESID 119 (K): N 119.425 119.425 119.489 -0.064 RESID 119 (K): HA 4.043 4.043 4.113 -0.070 RESID 119 (K): C 178.586 178.586 179.310 -0.724 RESID 119 (K): CA 59.138 59.138 58.793 0.345 RESID 119 (K): CB 32.884 32.884 32.400 0.484 RESID 120 (H): N 114.200 114.200 117.463 -3.263 RESID 120 (H): HA 5.122 5.122 4.655 0.467 RESID 120 (H): C 175.955 175.955 177.360 -1.405 RESID 120 (H): CA 56.461 56.461 58.651 -2.190 RESID 120 (H): CB 31.124 31.124 29.528 1.596 RESID 121 (R): N 122.648 122.648 120.730 1.918 RESID 121 (R): HA 4.262 4.262 4.135 0.127 RESID 121 (R): C 177.934 177.934 178.319 -0.385 RESID 121 (R): CA 61.263 61.263 60.335 0.928 RESID 121 (R): CB 30.398 30.398 30.035 0.363 RESID 122 (S): N 112.283 112.283 112.482 -0.199 RESID 122 (S): HA 4.101 4.101 4.276 -0.175 RESID 122 (S): C 176.528 176.528 176.970 -0.442 RESID 122 (S): CA 61.974 61.974 61.155 0.819 RESID 122 (S): CB 62.389 62.389 62.897 -0.507 RESID 123 (H): N 121.322 121.322 121.582 -0.260 RESID 123 (H): HA 4.086 4.086 4.334 -0.248 RESID 123 (H): C 177.890 177.890 177.339 0.551 RESID 123 (H): CA 59.262 59.262 58.716 0.546 RESID 123 (H): CB 29.235 29.235 29.375 -0.140 RESID 124 (W): N 120.217 120.217 120.742 -0.525 RESID 124 (W): HA 4.188 4.188 3.791 0.397 RESID 124 (W): C 178.275 178.275 178.696 -0.421 RESID 124 (W): CA 60.368 60.368 59.338 1.030 RESID 124 (W): CB 29.688 29.688 29.253 0.435 RESID 125 (K): N 117.737 117.737 118.865 -1.128 RESID 125 (K): HA 4.085 4.085 4.027 0.058 RESID 125 (K): C 176.317 176.317 177.167 -0.850 RESID 125 (K): CA 58.549 58.549 58.995 -0.445 RESID 125 (K): CB 32.244 32.244 32.335 -0.091 RESID 126 (S): N 111.437 111.437 112.848 -1.411 RESID 126 (S): HA 4.404 4.404 4.442 -0.038 RESID 126 (S): C 174.663 174.663 175.248 -0.585 RESID 126 (S): CA 58.816 58.816 58.927 -0.111 RESID 126 (S): CB 64.064 64.064 63.350 0.714 RESID 127 (Q): N 121.065 121.065 119.881 1.184 RESID 127 (Q): HA 4.143 4.143 4.586 -0.443 RESID 127 (Q): C 175.675 175.675 174.467 1.208 RESID 127 (Q): CA 54.598 54.598 55.287 -0.689 RESID 127 (Q): CB 29.016 29.016 30.485 -1.469 RESID 128 (Q): N 122.790 122.790 117.471 5.319 RESID 128 (Q): HA 4.168 4.168 4.604 -0.436 RESID 128 (Q): C 176.252 176.252 176.413 -0.161 RESID 128 (Q): CA 56.279 56.279 54.297 1.982 RESID 128 (Q): CB 29.123 29.123 31.428 -2.305 RESID 129 (L): N 125.901 125.901 119.777 6.124 RESID 129 (L): HA 4.393 4.393 3.679 0.714 RESID 129 (L): C 177.327 177.327 177.908 -0.581 RESID 129 (L): CA 54.367 54.367 58.490 -4.123 RESID 129 (L): CB 43.272 43.272 40.594 2.678 RESID 130 (D): N 123.337 123.337 118.672 4.665 RESID 130 (D): HA 4.527 4.527 4.318 0.209 RESID 130 (D): C 177.425 177.425 177.860 -0.435 RESID 130 (D): CA 55.088 55.088 56.879 -1.791 RESID 130 (D): CB 41.968 41.968 40.136 1.832 RESID 131 (S): N 117.891 117.891 112.451 5.440 RESID 131 (S): HA 4.202 4.202 4.028 0.174 RESID 131 (S): C 174.632 174.632 174.525 0.107 RESID 131 (S): CA 60.465 60.465 61.451 -0.986 RESID 131 (S): CB 63.170 63.170 63.248 -0.078 RESID 132 (N): N 118.046 118.046 114.603 3.443 RESID 132 (N): HA 4.672 4.672 4.574 0.098 RESID 132 (N): C 174.753 174.753 174.736 0.017 RESID 132 (N): CA 53.673 53.673 53.074 0.599 RESID 132 (N): CB 38.334 38.334 39.770 -1.435 RESID 133 (V): N 121.404 121.404 116.816 4.588 RESID 133 (V): HA 3.787 3.787 3.404 0.383 RESID 133 (V): C 174.893 174.893 174.316 0.577 RESID 133 (V): CA 62.549 62.549 63.973 -1.424 RESID 133 (V): CB 31.879 31.879 30.755 1.124 RESID 134 (T): N 123.751 123.751 116.485 7.266 RESID 134 (T): HA 4.231 4.231 4.497 -0.266 RESID 134 (T): C 173.798 173.798 173.332 0.466 RESID 134 (T): CA 60.795 60.795 62.049 -1.254 RESID 134 (T): CB 69.548 69.548 70.023 -0.475 RESID 135 (M): N 126.730 126.730 124.303 2.427 RESID 135 (M): HA 3.330 3.330 4.241 -0.911 RESID 135 (M): C 172.995 172.995 173.581 -0.586 RESID 135 (M): CA 53.714 53.714 51.722 1.992 RESID 135 (M): CB 32.175 32.175 33.792 -1.617 RESID 136 (P): HA 4.071 4.071 3.718 0.353 RESID 136 (P): C 175.496 175.496 175.954 -0.458 RESID 136 (P): CA 61.536 61.536 64.166 -2.630 RESID 136 (P): CB 30.477 30.477 31.372 -0.895 RESID 137 (K): N 120.647 120.647 113.508 7.139 RESID 137 (K): HA 4.252 4.252 3.430 0.822 RESID 137 (K): C 179.964 179.964 177.484 2.480 RESID 137 (K): CA 56.651 56.651 55.945 0.706 RESID 137 (K): CB 32.293 32.293 31.508 0.785 RESID 138 (S): N 118.929 118.929 115.219 3.710 RESID 138 (S): HA 4.170 4.170 4.750 -0.580 RESID 138 (S): C 175.171 175.171 176.152 -0.981 RESID 138 (S): CA 63.324 63.324 61.229 2.095 RESID 138 (S): CB 62.860 62.860 63.352 -0.492 RESID 139 (E): N 117.137 117.137 118.012 -0.875 RESID 139 (E): HA 4.372 4.372 4.209 0.163 RESID 139 (E): C 175.738 175.738 175.885 -0.147 RESID 139 (E): CA 57.543 57.543 57.408 0.134 RESID 139 (E): CB 28.801 28.801 29.047 -0.246 RESID 140 (D): N 121.275 121.275 120.069 1.206 RESID 140 (D): HA 4.626 4.626 4.866 -0.240 RESID 140 (D): C 173.775 173.775 175.671 -1.896 RESID 140 (D): CA 52.445 52.445 53.770 -1.325 RESID 140 (D): CB 39.864 39.864 41.145 -1.281 RESID 141 (E): N 127.790 127.790 121.126 6.664 RESID 141 (E): HA 2.317 2.317 4.188 -1.871 RESID 141 (E): C 177.695 177.695 178.047 -0.352 RESID 141 (E): CA 59.241 59.241 59.985 -0.744 RESID 141 (E): CB 29.779 29.779 29.781 -0.002 RESID 142 (E): N 116.405 116.405 119.636 -3.231 RESID 142 (E): HA 3.921 3.921 3.961 -0.040 RESID 142 (E): C 179.454 179.454 179.044 0.410 RESID 142 (E): CA 58.891 58.891 59.261 -0.370 RESID 142 (E): CB 29.018 29.018 28.622 0.396 RESID 143 (G): N 108.715 108.715 108.363 0.352 RESID 143 (G): C 177.624 177.624 176.152 1.472 RESID 143 (G): CA 47.291 47.291 46.554 0.737 RESID 144 (W): N 123.257 123.257 123.975 -0.718 RESID 144 (W): HA 4.178 4.178 4.321 -0.143 RESID 144 (W): C 178.411 178.411 178.132 0.279 RESID 144 (W): CA 61.970 61.970 59.334 2.636 RESID 144 (W): CB 30.110 30.110 29.003 1.107 RESID 145 (K): N 119.430 119.430 118.414 1.016 RESID 145 (K): HA 3.467 3.467 3.797 -0.330 RESID 145 (K): C 177.648 177.648 178.928 -1.280 RESID 145 (K): CA 61.396 61.396 60.153 1.243 RESID 145 (K): CB 32.320 32.320 32.083 0.237 RESID 146 (K): N 116.685 116.685 118.949 -2.264 RESID 146 (K): HA 3.753 3.753 3.975 -0.222 RESID 146 (K): C 179.491 179.491 178.618 0.873 RESID 146 (K): CA 59.467 59.467 58.940 0.527 RESID 146 (K): CB 32.554 32.554 32.084 0.470 RESID 147 (F): N 122.791 122.791 120.094 2.697 RESID 147 (F): HA 4.148 4.148 4.339 -0.191 RESID 147 (F): C 175.416 175.416 177.917 -2.501 RESID 147 (F): CA 61.782 61.782 60.959 0.823 RESID 147 (F): CB 40.396 40.396 39.442 0.954 RESID 148 (C): N 113.276 113.276 116.202 -2.926 RESID 148 (C): HA 4.021 4.021 4.483 -0.462 RESID 148 (C): C 175.146 175.146 175.584 -0.438 RESID 148 (C): CA 62.265 62.265 62.239 0.026 RESID 148 (C): CB 27.880 27.880 28.860 -0.980 RESID 149 (L): N 112.756 112.756 118.937 -6.181 RESID 149 (L): HA 4.218 4.218 3.976 0.242 RESID 149 (L): C 177.534 177.534 176.015 1.519 RESID 149 (L): CA 54.252 54.252 54.815 -0.563 RESID 149 (L): CB 41.974 41.974 42.248 -0.274 RESID 150 (G): N 107.092 107.092 106.316 0.776 RESID 150 (G): C 173.375 173.375 172.103 1.272 RESID 150 (G): CA 44.666 44.666 45.260 -0.594 RESID 151 (E): N 118.364 118.364 120.622 -2.258 RESID 152 (K): HA 4.106 4.106 3.964 0.142 RESID 152 (K): C 178.231 178.231 177.734 0.497 RESID 152 (K): CA 58.885 58.885 58.654 0.231 RESID 152 (K): CB 32.213 32.213 31.965 0.248 RESID 153 (L): N 119.657 119.657 117.463 2.194 RESID 153 (L): HA 4.385 4.385 3.973 0.412 RESID 153 (L): C 178.463 178.463 178.422 0.041 RESID 153 (L): CA 56.188 56.188 57.589 -1.401 RESID 153 (L): CB 42.157 42.157 41.683 0.474 RESID 154 (C): N 116.158 116.158 116.851 -0.693 RESID 154 (C): HA 4.548 4.548 4.095 0.453 RESID 154 (C): C 174.526 174.526 175.850 -1.324 RESID 154 (C): CA 60.472 60.472 60.977 -0.505 RESID 154 (C): CB 27.945 27.945 28.185 -0.240 RESID 155 (A): N 124.147 124.147 120.916 3.231 RESID 155 (A): HA 4.380 4.380 4.101 0.279 RESID 155 (A): C 177.391 177.391 178.488 -1.097 RESID 155 (A): CA 52.727 52.727 53.677 -0.950 RESID 155 (A): CB 19.354 19.354 18.783 0.571 RESID 156 (D): N 119.603 119.603 118.739 0.864 RESID 156 (D): HA 4.608 4.608 4.048 0.560 RESID 156 (D): C 176.796 176.796 177.175 -0.379 RESID 156 (D): CA 54.630 54.630 56.497 -1.867 RESID 156 (D): CB 41.169 41.169 41.295 -0.126 RESID 157 (G): N 109.205 109.205 102.744 6.461 RESID 157 (G): C 173.865 173.865 173.184 0.681 RESID 157 (G): CA 45.414 45.414 44.666 0.748 RESID 158 (A): N 123.588 123.588 123.120 0.468 RESID 158 (A): HA 4.371 4.371 3.930 0.441 RESID 158 (A): C 177.642 177.642 176.676 0.966 RESID 158 (A): CA 52.464 52.464 52.597 -0.133 RESID 158 (A): CB 19.364 19.364 18.505 0.860 RESID 159 (V): N 118.925 118.925 122.215 -3.290 RESID 159 (V): HA 4.172 4.172 4.038 0.134 RESID 159 (V): C 176.331 176.331 177.107 -0.776 RESID 159 (V): CA 62.091 62.091 64.041 -1.950 RESID 159 (V): CB 32.935 32.935 29.808 3.127 RESID 160 (G): N 112.655 112.655 113.849 -1.194 RESID 160 (G): C 171.620 171.620 173.407 -1.787 RESID 160 (G): CA 44.473 44.473 46.123 -1.650 RESID 161 (P): HA 4.422 4.422 4.237 0.185 RESID 161 (P): C 176.808 176.808 176.430 0.378 RESID 161 (P): CA 63.101 63.101 64.323 -1.222 RESID 161 (P): CB 32.203 32.203 31.965 0.238 RESID 162 (A): N 124.348 124.348 118.154 6.194 RESID 162 (A): HA 4.380 4.380 4.509 -0.129 RESID 162 (A): C 178.026 178.026 176.040 1.986 RESID 162 (A): CA 52.450 52.450 52.534 -0.084 RESID 162 (A): CB 19.240 19.240 19.299 -0.059 RESID 163 (T): N 113.128 113.128 116.049 -2.921 RESID 163 (T): HA 4.328 4.328 4.421 -0.093 RESID 163 (T): C 174.355 174.355 175.333 -0.978 RESID 163 (T): CA 61.670 61.670 63.803 -2.133 RESID 163 (T): CB 69.971 69.971 68.941 1.030 RESID 164 (N): N 120.319 120.319 122.247 -1.928 RESID 164 (N): HA 4.697 4.697 4.696 0.001 RESID 164 (N): C 174.988 174.988 174.324 0.664 RESID 164 (N): CA 53.427 53.427 53.890 -0.463 RESID 164 (N): CB 38.927 38.927 36.761 2.166 RESID 165 (E): N 120.868 120.868 119.972 0.896 RESID 165 (E): HA 4.289 4.289 4.480 -0.191 RESID 165 (E): C 176.177 176.177 175.064 1.113 RESID 165 (E): CA 56.577 56.577 56.383 0.194 RESID 165 (E): CB 30.417 30.417 30.097 0.320 RESID 166 (S): N 117.833 117.833 115.631 2.202 RESID 166 (S): HA 4.740 4.740 4.727 0.013 RESID 166 (S): C 172.694 172.694 173.254 -0.560 RESID 166 (S): CA 56.198 56.198 57.335 -1.137 RESID 166 (S): CB 63.407 63.407 63.419 -0.011 RESID 167 (P): HA 4.429 4.429 4.290 0.139 RESID 167 (P): C 177.265 177.265 177.313 -0.048 RESID 167 (P): CA 63.422 63.422 64.244 -0.822 RESID 167 (P): CB 32.082 32.082 32.197 -0.115 RESID 168 (G): N 108.837 108.837 104.121 4.716 RESID 168 (G): C 173.590 173.590 174.101 -0.511 RESID 168 (G): CA 45.059 45.059 44.877 0.182 RESID 169 (I): N 119.691 119.691 120.575 -0.884 RESID 169 (I): HA 4.001 4.001 3.996 0.005 RESID 169 (I): C 175.275 175.275 174.963 0.312 RESID 169 (I): CA 60.878 60.878 61.440 -0.562 RESID 169 (I): CB 38.625 38.625 39.003 -0.378 RESID 170 (D): N 124.583 124.583 126.004 -1.421 RESID 170 (D): HA 4.552 4.552 4.521 0.031 RESID 170 (D): C 176.515 176.515 175.756 0.759 RESID 170 (D): CA 53.250 53.250 52.702 0.548 RESID 170 (D): CB 40.985 40.985 41.235 -0.250 RESID 171 (Y): N 122.414 122.414 122.209 0.205 RESID 171 (Y): HA 4.135 4.135 4.055 0.080 RESID 171 (Y): C 177.214 177.214 177.267 -0.053 RESID 171 (Y): CA 58.577 58.577 59.591 -1.014 RESID 171 (Y): CB 36.911 36.911 37.160 -0.249 RESID 172 (V): N 120.335 120.335 118.905 1.430 RESID 172 (V): HA 3.829 3.829 3.763 0.066 RESID 172 (V): CA 64.861 64.861 65.615 -0.754 RESID 172 (V): CB 31.768 31.768 31.714 0.054 RESID 173 (Q): N 118.304 118.304 118.591 -0.287 RESID 173 (Q): HA 4.200 4.200 4.163 0.037 RESID 173 (Q): CA 57.939 57.939 57.646 0.293 RESID 173 (Q): CB 29.689 29.689 27.686 2.003 RESID 174 (I): N 114.015 114.015 117.480 -3.465 RESID 174 (I): HA 4.394 4.394 4.334 0.060 RESID 174 (I): C 175.688 175.688 176.136 -0.448 RESID 174 (I): CA 61.928 61.928 60.995 0.933 RESID 174 (I): CB 39.316 39.316 39.826 -0.510 RESID 175 (G): N 112.321 112.321 107.656 4.665 RESID 175 (G): C 172.615 172.615 171.895 0.720 RESID 175 (G): CA 44.282 44.282 45.309 -1.027 RESID 176 (F): N 122.188 122.188 119.846 2.342 RESID 176 (F): HA 4.188 4.188 4.997 -0.809 RESID 176 (F): C 176.978 176.978 174.045 2.933 RESID 176 (F): CB 38.848 38.848 39.849 -1.001 RESID 178 (P): C 174.133 174.133 176.412 -2.279 RESID 178 (P): CA 61.575 61.575 63.173 -1.598 RESID 178 (P): CB 25.894 25.894 32.452 -6.558 RESID 179 (L): N 123.609 123.609 120.457 3.152 RESID 179 (L): HA 3.950 3.950 4.716 -0.766 RESID 179 (L): C 178.367 178.367 177.761 0.606 RESID 179 (L): CA 54.063 54.063 53.382 0.681 RESID 179 (L): CB 40.990 40.990 46.041 -5.051 RESID 180 (L): N 128.572 128.572 119.134 9.438 RESID 180 (L): HA 3.828 3.828 4.007 -0.179 RESID 180 (L): CA 58.807 58.807 57.583 1.224 RESID 180 (L): CB 40.276 40.276 41.622 -1.346 RESID 181 (S): C 174.642 174.642 175.566 -0.924 RESID 181 (S): CA 60.987 60.987 60.501 0.486 RESID 181 (S): CB 61.741 61.741 61.480 0.261 RESID 182 (I): N 119.605 119.605 122.050 -2.445 RESID 182 (I): HA 4.149 4.149 4.115 0.034 RESID 182 (I): C 177.877 177.877 178.704 -0.827 RESID 182 (I): CA 64.361 64.361 64.029 0.332 RESID 182 (I): CB 39.646 39.646 38.544 1.102 RESID 183 (V): N 110.797 110.797 119.804 -9.007 RESID 183 (V): HA 4.243 4.243 3.800 0.443 RESID 183 (V): C 179.893 179.893 177.962 1.931 RESID 183 (V): CA 65.075 65.075 65.166 -0.091 RESID 183 (V): CB 30.986 30.986 30.300 0.686 RESID 184 (S): N 115.563 115.563 112.816 2.747 RESID 184 (S): HA 4.174 4.174 4.221 -0.047 RESID 184 (S): C 173.984 173.984 174.840 -0.856 RESID 184 (S): CA 62.253 62.253 60.206 2.047 RESID 184 (S): CB 63.338 63.338 63.259 0.079 RESID 185 (R): N 116.202 116.202 120.294 -4.092 RESID 185 (R): HA 4.243 4.243 4.247 -0.004 RESID 185 (R): C 176.021 176.021 175.824 0.197 RESID 185 (R): CA 56.203 56.203 56.531 -0.328 RESID 185 (R): CB 31.515 31.515 31.081 0.434 RESID 186 (M): N 119.479 119.479 118.944 0.535 RESID 186 (M): HA 4.416 4.416 4.342 0.074 RESID 186 (M): C 175.734 175.734 175.510 0.224 RESID 186 (M): CA 55.830 55.830 55.459 0.372 RESID 186 (M): CB 34.738 34.738 33.165 1.573 RESID 187 (N): N 123.186 123.186 119.069 4.117 RESID 187 (N): HA 4.750 4.750 4.554 0.196 RESID 187 (N): C 175.022 175.022 176.734 -1.712 RESID 187 (N): CA 51.625 51.625 53.503 -1.878 RESID 187 (N): CB 37.533 37.533 40.061 -2.528 RESID 188 (Q): N 117.929 117.929 123.444 -5.515 RESID 188 (Q): HA 3.893 3.893 4.079 -0.186 RESID 188 (Q): C 178.714 178.714 177.849 0.865 RESID 188 (Q): CA 59.063 59.063 59.693 -0.630 RESID 188 (Q): CB 28.347 28.347 28.562 -0.215 RESID 189 (A): N 123.962 123.962 120.376 3.586 RESID 189 (A): HA 4.044 4.044 4.327 -0.283 RESID 189 (A): C 180.198 180.198 178.736 1.462 RESID 189 (A): CA 55.111 55.111 54.788 0.323 RESID 189 (A): CB 17.659 17.659 18.692 -1.032 RESID 190 (T): N 117.279 117.279 114.921 2.358 RESID 190 (T): HA 3.710 3.710 3.895 -0.185 RESID 190 (T): C 174.750 174.750 176.556 -1.806 RESID 190 (T): CA 67.393 67.393 66.370 1.023 RESID 190 (T): CB 68.105 68.105 68.342 -0.237 RESID 191 (V): N 122.239 122.239 121.319 0.920 RESID 191 (V): HA 3.186 3.186 3.557 -0.371 RESID 191 (V): C 176.882 176.882 177.339 -0.457 RESID 191 (V): CA 67.527 67.527 65.981 1.546 RESID 191 (V): CB 32.123 32.123 31.604 0.519 RESID 192 (T): N 111.894 111.894 114.799 -2.905 RESID 192 (T): HA 3.459 3.459 4.046 -0.587 RESID 192 (T): C 175.666 175.666 177.068 -1.402 RESID 192 (T): CA 67.533 67.533 67.005 0.528 RESID 192 (T): CB 68.248 68.248 68.371 -0.123 RESID 193 (S): N 118.686 118.686 117.889 0.797 RESID 193 (S): HA 3.713 3.713 4.143 -0.430 RESID 193 (S): C 173.226 173.226 176.318 -3.092 RESID 193 (S): CA 62.746 62.746 61.468 1.278 RESID 193 (S): CB 68.162 68.162 62.974 5.188 RESID 194 (V): N 120.000 120.000 121.729 -1.729 RESID 194 (V): HA 2.900 2.900 3.698 -0.798 RESID 194 (V): C 177.845 177.845 176.975 0.870 RESID 194 (V): CA 66.958 66.958 66.218 0.740 RESID 194 (V): CB 30.114 30.114 31.944 -1.830 RESID 195 (L): N 120.329 120.329 119.083 1.246 RESID 195 (L): HA 3.821 3.821 4.045 -0.224 RESID 195 (L): C 178.974 178.974 178.014 0.960 RESID 195 (L): CA 58.551 58.551 57.777 0.774 RESID 195 (L): CB 41.636 41.636 41.682 -0.046 RESID 196 (E): N 122.806 122.806 118.680 4.126 RESID 196 (E): HA 4.399 4.399 3.998 0.401 RESID 196 (E): C 178.134 178.134 178.758 -0.624 RESID 196 (E): CA 59.992 59.992 59.323 0.669 RESID 196 (E): CB 28.155 28.155 29.303 -1.149 RESID 197 (Y): N 120.410 120.410 121.111 -0.701 RESID 197 (Y): HA 4.657 4.657 4.263 0.394 RESID 197 (Y): C 179.872 179.872 178.046 1.826 RESID 197 (Y): CA 57.821 57.821 61.242 -3.421 RESID 197 (Y): CB 36.786 36.786 38.403 -1.617 RESID 198 (L): N 117.434 117.434 118.433 -0.999 RESID 198 (L): HA 4.226 4.226 3.832 0.394 RESID 198 (L): C 179.537 179.537 179.302 0.235 RESID 198 (L): CA 57.633 57.633 57.706 -0.073 RESID 198 (L): CB 40.866 40.866 40.286 0.580 RESID 199 (S): N 117.148 117.148 115.036 2.112 RESID 199 (S): HA 4.345 4.345 4.048 0.297 RESID 199 (S): C 177.663 177.663 176.937 0.726 RESID 199 (S): CA 62.939 62.939 62.048 0.891 RESID 199 (S): CB 62.782 62.782 62.795 -0.014 RESID 200 (N): N 122.493 122.493 119.491 3.002 RESID 200 (N): HA 4.533 4.533 4.518 0.015 RESID 200 (N): C 178.804 178.804 176.927 1.877 RESID 200 (N): CA 55.638 55.638 55.813 -0.175 RESID 200 (N): CB 36.952 36.952 38.089 -1.137 RESID 201 (W): N 122.614 122.614 119.662 2.952 RESID 201 (W): HA 4.282 4.282 4.297 -0.015 RESID 201 (W): C 177.974 177.974 177.093 0.881 RESID 201 (W): CA 61.575 61.575 60.037 1.538 RESID 201 (W): CB 29.515 29.515 30.280 -0.766 RESID 202 (F): N 117.552 117.552 116.172 1.380 RESID 202 (F): HA 4.523 4.523 4.023 0.500 RESID 202 (F): C 176.984 176.984 174.625 2.359 RESID 202 (F): CA 55.453 55.453 59.790 -4.337 RESID 202 (F): CB 34.368 34.368 37.673 -3.305 RESID 203 (G): N 105.565 105.565 106.152 -0.587 RESID 203 (G): C 173.537 173.537 173.977 -0.440 RESID 203 (G): CA 46.927 46.927 45.931 0.996 RESID 204 (E): N 114.625 114.625 118.303 -3.678 RESID 204 (E): HA 4.474 4.474 3.986 0.488 RESID 204 (E): C 175.819 175.819 175.674 0.145 RESID 204 (E): CA 55.343 55.343 57.691 -2.348 RESID 204 (E): CB 31.802 31.802 29.137 2.665 RESID 205 (R): N 120.645 120.645 119.032 1.613 RESID 205 (R): HA 4.474 4.474 4.240 0.234 RESID 205 (R): C 173.825 173.825 175.284 -1.459 RESID 205 (R): CA 54.214 54.214 57.190 -2.975 RESID 205 (R): CB 32.010 32.010 30.407 1.603 RESID 206 (D): N 116.772 116.772 117.814 -1.042 RESID 206 (D): HA 4.815 4.815 4.433 0.382 RESID 206 (D): C 175.551 175.551 176.530 -0.979 RESID 206 (D): CA 52.886 52.886 52.816 0.070 RESID 206 (D): CB 42.347 42.347 41.881 0.466 RESID 207 (F): N 119.579 119.579 112.159 7.420 RESID 207 (F): HA 4.032 4.032 4.079 -0.047 RESID 207 (F): C 174.703 174.703 174.789 -0.086 RESID 207 (F): CA 60.171 60.171 58.561 1.610 RESID 207 (F): CB 40.892 40.892 36.765 4.127 RESID 208 (T): N 116.552 116.552 116.726 -0.174 RESID 208 (T): HA 4.891 4.891 3.620 1.271 RESID 208 (T): C 173.413 173.413 174.319 -0.906 RESID 208 (T): CA 57.953 57.953 62.325 -4.372 RESID 208 (T): CB 70.342 70.342 69.742 0.600 RESID 209 (P): HA 4.251 4.251 4.451 -0.200 RESID 209 (P): C 177.241 177.241 177.779 -0.538 RESID 209 (P): CA 65.267 65.267 64.849 0.418 RESID 209 (P): CB 32.154 32.154 31.981 0.173 RESID 210 (E): N 115.808 115.808 118.620 -2.812 RESID 210 (E): HA 3.852 3.852 4.138 -0.286 RESID 210 (E): C 179.293 179.293 178.822 0.471 RESID 210 (E): CA 61.174 61.174 58.950 2.224 RESID 210 (E): CB 28.343 28.343 28.238 0.105 RESID 211 (L): N 117.946 117.946 120.726 -2.780 RESID 211 (L): HA 3.848 3.848 4.054 -0.206 RESID 211 (L): C 178.109 178.109 178.912 -0.803 RESID 211 (L): CA 57.588 57.588 58.293 -0.705 RESID 211 (L): CB 41.805 41.805 41.575 0.230 RESID 212 (G): N 106.403 106.403 105.340 1.063 RESID 212 (G): C 174.564 174.564 176.216 -1.652 RESID 212 (G): CA 48.868 48.868 47.128 1.740 RESID 213 (R): N 118.309 118.309 121.783 -3.474 RESID 213 (R): HA 2.890 2.890 4.205 -1.315 RESID 213 (R): C 179.327 179.327 178.541 0.786 RESID 213 (R): CA 59.772 59.772 59.503 0.269 RESID 213 (R): CB 29.460 29.460 30.245 -0.785 RESID 214 (W): N 118.741 118.741 121.273 -2.532 RESID 214 (W): HA 3.958 3.958 4.502 -0.544 RESID 214 (W): C 178.237 178.237 178.034 0.203 RESID 214 (W): CA 62.810 62.810 59.378 3.432 RESID 214 (W): CB 30.051 30.051 30.320 -0.269 RESID 215 (L): N 117.952 117.952 121.345 -3.393 RESID 215 (L): HA 4.011 4.011 3.812 0.199 RESID 215 (L): C 178.146 178.146 178.350 -0.204 RESID 215 (L): CA 58.689 58.689 58.792 -0.103 RESID 215 (L): CB 42.080 42.080 41.331 0.749 RESID 216 (Y): N 117.989 117.989 116.853 1.136 RESID 216 (Y): HA 3.802 3.802 4.071 -0.269 RESID 216 (Y): C 176.129 176.129 177.692 -1.563 RESID 216 (Y): CA 62.616 62.616 61.840 0.776 RESID 216 (Y): CB 40.457 40.457 37.040 3.417 RESID 217 (A): N 119.701 119.701 120.703 -1.002 RESID 217 (A): HA 3.903 3.903 3.932 -0.029 RESID 217 (A): C 179.065 179.065 179.272 -0.207 RESID 217 (A): CA 55.265 55.265 54.475 0.790 RESID 217 (A): CB 20.303 20.303 17.477 2.826 RESID 218 (L): N 116.571 116.571 119.703 -3.132 RESID 218 (L): HA 4.018 4.018 3.960 0.058 RESID 218 (L): C 179.727 179.727 178.470 1.257 RESID 218 (L): CA 58.455 58.455 57.638 0.817 RESID 218 (L): CB 41.090 41.090 42.165 -1.075 RESID 219 (L): N 117.767 117.767 118.177 -0.410 RESID 219 (L): HA 4.033 4.033 4.007 0.026 RESID 219 (L): C 179.957 179.957 179.586 0.371 RESID 219 (L): CA 58.289 58.289 57.971 0.318 RESID 219 (L): CB 41.198 41.198 40.999 0.199 RESID 220 (A): N 120.157 120.157 119.834 0.323 RESID 220 (A): HA 3.634 3.634 4.006 -0.372 RESID 220 (A): C 177.257 177.257 177.740 -0.483 RESID 220 (A): CA 54.629 54.629 54.307 0.322 RESID 220 (A): CB 17.526 17.526 17.979 -0.453 RESID 221 (C): N 112.095 112.095 114.775 -2.680 RESID 221 (C): HA 4.215 4.215 4.278 -0.063 RESID 221 (C): C 175.443 175.443 174.336 1.107 RESID 221 (C): CA 60.730 60.730 58.524 2.206 RESID 221 (C): CB 29.176 29.176 28.403 0.773 RESID 222 (L): N 123.837 123.837 122.947 0.890 RESID 222 (L): HA 4.443 4.443 4.366 0.077 RESID 222 (L): C 176.700 176.700 176.362 0.338 RESID 222 (L): CA 55.541 55.541 55.311 0.230 RESID 222 (L): CB 43.127 43.127 42.114 1.013 RESID 223 (E): N 127.156 127.156 125.031 2.125 RESID 223 (E): HA 4.287 4.287 4.364 -0.077 RESID 223 (E): C 175.048 175.048 176.800 -1.752 RESID 223 (E): CA 56.599 56.599 55.661 0.938 RESID 223 (E): CB 30.868 30.868 30.459 0.409 RESID 224 (K): N 119.284 119.284 119.846 -0.562 RESID 224 (K): HA 4.442 4.442 4.202 0.240 RESID 224 (K): C 175.151 175.151 175.694 -0.543 RESID 224 (K): CA 54.211 54.211 58.049 -3.838 RESID 224 (K): CB 33.633 33.633 30.951 2.682 RESID 225 (P): HA 4.512 4.512 4.506 0.006 RESID 225 (P): C 175.713 175.713 176.455 -0.742 RESID 225 (P): CA 61.820 61.820 63.126 -1.306 RESID 225 (P): CB 34.313 34.313 32.090 2.223 RESID 226 (L): N 122.647 122.647 123.473 -0.826 RESID 226 (L): HA 4.365 4.365 4.735 -0.370 RESID 226 (L): C 178.558 178.558 176.873 1.685 RESID 226 (L): CA 55.079 55.079 54.048 1.031 RESID 226 (L): CB 42.583 42.583 43.548 -0.965 RESID 227 (L): N 125.533 125.533 124.708 0.825 RESID 227 (L): HA 4.563 4.563 4.677 -0.114 RESID 227 (L): C 176.406 176.406 176.787 -0.381 RESID 227 (L): CA 53.812 53.812 53.032 0.780 RESID 227 (L): CB 40.202 40.202 41.919 -1.717 RESID 228 (P): HA 4.295 4.295 4.145 0.150 RESID 228 (P): C 179.449 179.449 178.414 1.035 RESID 228 (P): CA 66.350 66.350 65.619 0.731 RESID 228 (P): CB 31.957 31.957 31.710 0.247 RESID 229 (E): N 116.897 116.897 117.607 -0.710 RESID 229 (E): HA 4.121 4.121 4.109 0.012 RESID 229 (E): C 178.771 178.771 178.462 0.309 RESID 229 (E): CA 59.886 59.886 59.221 0.665 RESID 229 (E): CB 28.516 28.516 28.510 0.006 RESID 230 (A): N 121.490 121.490 123.601 -2.111 RESID 230 (A): HA 4.063 4.063 3.921 0.142 RESID 230 (A): C 178.464 178.464 179.455 -0.991 RESID 230 (A): CA 54.786 54.786 55.336 -0.550 RESID 230 (A): CB 19.294 19.294 18.292 1.002 RESID 231 (H): N 118.035 118.035 116.549 1.486 RESID 231 (H): HA 4.003 4.003 4.062 -0.059 RESID 231 (H): C 176.548 176.548 177.847 -1.299 RESID 231 (H): CA 60.035 60.035 59.405 0.630 RESID 231 (H): CB 30.636 30.636 29.881 0.755 RESID 232 (S): N 111.430 111.430 115.475 -4.045 RESID 232 (S): HA 4.055 4.055 4.196 -0.141 RESID 232 (S): C 177.604 177.604 176.632 0.972 RESID 232 (S): CA 61.562 61.562 61.355 0.207 RESID 232 (S): CB 62.659 62.659 62.985 -0.326 RESID 233 (L): N 121.487 121.487 120.821 0.666 RESID 233 (L): HA 4.124 4.124 4.007 0.117 RESID 233 (L): C 179.954 179.954 178.458 1.496 RESID 233 (L): CA 57.882 57.882 57.903 -0.021 RESID 233 (L): CB 42.690 42.690 42.009 0.681 RESID 234 (I): N 113.730 113.730 115.554 -1.824 RESID 234 (I): HA 4.022 4.022 3.474 0.548 RESID 234 (I): C 177.628 177.628 177.679 -0.051 RESID 234 (I): CA 65.837 65.837 64.516 1.321 RESID 234 (I): CB 36.769 36.769 36.940 -0.171 RESID 235 (R): N 121.994 121.994 119.279 2.715 RESID 235 (R): HA 3.812 3.812 3.893 -0.081 RESID 235 (R): C 178.236 178.236 179.025 -0.789 RESID 235 (R): CA 60.358 60.358 59.616 0.742 RESID 236 (Q): N 119.391 119.391 118.155 1.236 RESID 236 (Q): HA 4.035 4.035 4.111 -0.076 RESID 236 (Q): C 178.759 178.759 178.582 0.177 RESID 236 (Q): CA 58.802 58.802 58.155 0.647 RESID 236 (Q): CB 28.119 28.119 28.142 -0.023 RESID 237 (L): N 121.178 121.178 117.350 3.828 RESID 237 (L): HA 4.347 4.347 4.079 0.268 RESID 237 (L): C 179.032 179.032 178.883 0.149 RESID 237 (L): CA 58.030 58.030 57.514 0.516 RESID 237 (L): CB 42.065 42.065 40.463 1.602 RESID 238 (A): N 121.754 121.754 122.040 -0.286 RESID 238 (A): HA 3.951 3.951 4.009 -0.058 RESID 238 (A): C 179.520 179.520 180.021 -0.501 RESID 238 (A): CA 55.894 55.894 54.711 1.183 RESID 238 (A): CB 18.162 18.162 18.188 -0.026 RESID 239 (R): N 118.120 118.120 117.620 0.500 RESID 239 (R): HA 4.010 4.010 3.953 0.057 RESID 239 (R): C 179.055 179.055 178.543 0.512 RESID 239 (R): CA 59.883 59.883 59.235 0.648 RESID 239 (R): CB 29.546 29.546 30.121 -0.575 RESID 240 (R): N 121.372 121.372 119.590 1.782 RESID 240 (R): C 178.491 178.491 178.063 0.428 RESID 240 (R): CA 57.808 57.808 59.166 -1.357 RESID 241 (C): N 116.184 116.184 115.424 0.760 RESID 241 (C): HA 4.178 4.178 4.150 0.028 RESID 241 (C): C 176.551 176.551 176.666 -0.115 RESID 241 (C): CA 64.845 64.845 61.681 3.164 RESID 241 (C): CB 27.364 27.364 27.821 -0.457 RESID 242 (S): N 114.697 114.697 116.684 -1.987 RESID 242 (S): HA 3.986 3.986 4.161 -0.175 RESID 242 (S): CA 62.000 62.000 61.531 0.469 RESID 242 (S): CB 62.769 62.769 62.690 0.079 RESID 243 (E): N 122.380 122.380 122.571 -0.191 RESID 243 (E): HA 4.023 4.023 4.135 -0.112 RESID 243 (E): C 179.484 179.484 179.093 0.391 RESID 243 (E): CA 59.394 59.394 58.967 0.427 RESID 243 (E): CB 30.009 30.009 29.351 0.658 RESID 244 (V): N 118.336 118.336 119.530 -1.194 RESID 244 (V): HA 3.723 3.723 3.786 -0.063 RESID 244 (V): C 178.304 178.304 177.298 1.006 RESID 244 (V): CA 65.967 65.967 64.855 1.113 RESID 244 (V): CB 31.601 31.601 31.757 -0.156 RESID 245 (R): N 120.212 120.212 119.611 0.601 RESID 245 (R): HA 3.728 3.728 3.903 -0.175 RESID 245 (R): C 177.255 177.255 179.251 -1.996 RESID 245 (R): CA 59.586 59.586 59.798 -0.212 RESID 245 (R): CB 30.794 30.794 30.051 0.743 RESID 246 (L): N 116.383 116.383 117.599 -1.216 RESID 246 (L): HA 4.189 4.189 4.042 0.147 RESID 246 (L): C 178.279 178.279 177.909 0.370 RESID 246 (L): CA 56.764 56.764 56.932 -0.168 RESID 246 (L): CB 42.330 42.330 41.881 0.449 RESID 247 (L): N 117.433 117.433 115.919 1.514 RESID 247 (L): HA 4.339 4.339 4.242 0.097 RESID 247 (L): C 177.930 177.930 177.328 0.602 RESID 247 (L): CA 55.024 55.024 55.238 -0.214 RESID 247 (L): CB 42.254 42.254 42.202 0.052 RESID 248 (V): N 118.009 118.009 119.156 -1.147 RESID 248 (V): HA 4.007 4.007 3.866 0.141 RESID 248 (V): C 176.093 176.093 175.798 0.295 RESID 248 (V): CA 62.753 62.753 63.138 -0.385 RESID 248 (V): CB 32.142 32.142 32.241 -0.099 RESID 249 (D): N 123.889 123.889 125.216 -1.327 RESID 249 (D): HA 4.639 4.639 4.496 0.143 RESID 249 (D): C 176.171 176.171 175.999 0.172 RESID 249 (D): CA 55.031 55.031 55.486 -0.455 RESID 249 (D): CB 42.089 42.089 41.432 0.657 RESID 250 (S): N 113.509 113.509 115.034 -1.525 RESID 250 (S): HA 4.592 4.592 4.571 0.021 RESID 250 (S): C 174.673 174.673 174.809 -0.136 RESID 250 (S): CA 57.626 57.626 57.269 0.357 RESID 250 (S): CB 64.536 64.536 63.457 1.079 RESID 251 (K): N 123.089 123.089 126.346 -3.257 RESID 251 (K): HA 4.065 4.065 4.054 0.011 RESID 251 (K): C 175.837 175.837 177.313 -1.476 RESID 251 (K): CA 57.490 57.490 58.376 -0.886 RESID 251 (K): CB 32.100 32.100 31.914 0.186 RESID 252 (D): N 117.431 117.431 116.125 1.306 RESID 252 (D): HA 4.624 4.624 4.605 0.019 RESID 252 (D): C 175.468 175.468 175.991 -0.523 RESID 252 (D): CA 54.110 54.110 54.471 -0.361 RESID 252 (D): CB 41.098 41.098 40.785 0.313 RESID 253 (D): N 122.247 122.247 119.544 2.703 RESID 253 (D): HA 4.452 4.452 4.577 -0.125 RESID 253 (D): CA 55.120 55.120 54.089 1.031 RESID 253 (D): CB 43.601 43.601 42.026 1.575 RESID 254 (E): N 126.031 126.031 117.700 8.331 RESID 254 (E): CA 58.628 58.628 58.761 -0.133 RESID 254 (E): CB 29.695 29.695 29.421 0.274 RESID 255 (R): N 119.113 119.113 114.970 4.143 RESID 255 (R): HA 4.187 4.187 4.135 0.052 RESID 255 (R): C 177.334 177.334 176.882 0.452 RESID 255 (R): CA 58.540 58.540 56.576 1.964 RESID 256 (V): N 116.595 116.595 122.780 -6.185 RESID 256 (V): HA 3.325 3.325 3.755 -0.430 RESID 256 (V): CA 69.497 69.497 68.859 0.638 RESID 256 (V): CB 29.501 29.501 28.974 0.527 RESID 257 (P): HA 3.578 3.578 4.214 -0.636 RESID 257 (P): C 177.704 177.704 177.879 -0.175 RESID 257 (P): CA 66.171 66.171 65.748 0.423 RESID 257 (P): CB 31.669 31.669 30.637 1.032 RESID 258 (A): N 117.252 117.252 120.712 -3.460 RESID 258 (A): HA 3.950 3.950 4.337 -0.387 RESID 258 (A): C 179.046 179.046 179.520 -0.474 RESID 258 (A): CA 55.122 55.122 54.477 0.645 RESID 258 (A): CB 21.015 21.015 18.969 2.046 RESID 259 (L): N 117.741 117.741 119.661 -1.920 RESID 259 (L): HA 3.759 3.759 3.832 -0.073 RESID 259 (L): C 178.676 178.676 178.992 -0.316 RESID 259 (L): CA 58.027 58.027 57.869 0.158 RESID 259 (L): CB 41.256 41.256 41.566 -0.310 RESID 260 (N): N 116.085 116.085 117.294 -1.209 RESID 260 (N): HA 4.182 4.182 4.424 -0.242 RESID 260 (N): C 178.872 178.872 177.542 1.330 RESID 260 (N): CA 55.750 55.750 55.904 -0.153 RESID 260 (N): CB 37.615 37.615 38.977 -1.362 RESID 261 (L): N 122.547 122.547 120.696 1.851 RESID 261 (L): HA 4.163 4.163 4.169 -0.006 RESID 261 (L): C 176.074 176.074 178.991 -2.917 RESID 261 (L): CA 54.422 54.422 57.455 -3.033 RESID 261 (L): CB 41.084 41.084 41.164 -0.080 RESID 262 (L): N 118.924 118.924 121.130 -2.206 RESID 262 (L): HA 3.913 3.913 4.095 -0.182 RESID 262 (L): C 178.947 178.947 179.281 -0.334 RESID 262 (L): CA 58.994 58.994 57.835 1.159 RESID 262 (L): CB 42.038 42.038 41.164 0.874 RESID 263 (I): N 117.776 117.776 118.703 -0.927 RESID 263 (I): HA 3.429 3.429 3.744 -0.315 RESID 263 (I): C 178.496 178.496 178.263 0.233 RESID 263 (I): CA 66.981 66.981 64.586 2.395 RESID 263 (I): CB 39.130 39.130 37.317 1.813 RESID 264 (C): N 121.278 121.278 118.058 3.220 RESID 264 (C): HA 4.395 4.395 4.014 0.381 RESID 264 (C): C 176.124 176.124 176.948 -0.824 RESID 264 (C): CA 61.571 61.571 64.324 -2.753 RESID 264 (C): CB 25.955 25.955 27.105 -1.150 RESID 265 (L): N 118.506 118.506 121.350 -2.844 RESID 265 (L): HA 3.963 3.963 3.901 0.062 RESID 265 (L): C 180.274 180.274 178.754 1.520 RESID 265 (L): CA 58.427 58.427 57.682 0.745 RESID 265 (L): CB 40.785 40.785 41.781 -0.996 RESID 266 (V): N 118.351 118.351 118.307 0.044 RESID 266 (V): HA 3.813 3.813 3.620 0.193 RESID 266 (V): CA 68.205 68.205 67.269 0.937 RESID 266 (V): CB 32.256 32.256 31.475 0.781 RESID 267 (S): N 112.360 112.360 115.252 -2.892 RESID 267 (S): HA 4.051 4.051 4.116 -0.065 RESID 267 (S): C 175.589 175.589 176.723 -1.134 RESID 267 (S): CA 60.618 60.618 61.692 -1.074 RESID 267 (S): CB 63.778 63.778 63.144 0.634 RESID 268 (R): N 116.867 116.867 120.600 -3.733 RESID 268 (R): HA 4.580 4.580 4.172 0.408 RESID 268 (R): C 177.681 177.681 178.706 -1.025 RESID 268 (R): CA 56.455 56.455 58.614 -2.159 RESID 268 (R): CB 31.050 31.050 30.406 0.644 RESID 269 (Y): N 119.113 119.113 120.827 -1.714 RESID 269 (Y): HA 4.297 4.297 4.078 0.219 RESID 269 (Y): C 175.992 175.992 176.025 -0.033 RESID 269 (Y): CA 61.927 61.927 60.579 1.348 RESID 269 (Y): CB 39.007 39.007 38.170 0.837 RESID 270 (F): N 113.253 113.253 113.926 -0.673 RESID 270 (F): HA 4.473 4.473 4.110 0.363 RESID 270 (F): C 175.642 175.642 174.902 0.740 RESID 270 (F): CA 59.203 59.203 59.290 -0.087 RESID 270 (F): CB 38.372 38.372 39.863 -1.491 RESID 271 (D): N 112.615 112.615 117.201 -4.586 RESID 271 (D): HA 4.346 4.346 4.313 0.033 RESID 271 (D): C 175.421 175.421 175.665 -0.244 RESID 271 (D): CA 56.329 56.329 55.276 1.054 RESID 271 (D): CB 39.489 39.489 40.001 -0.512 RESID 272 (Q): N 118.604 118.604 118.686 -0.082 RESID 272 (Q): HA 4.756 4.756 4.449 0.307 RESID 272 (Q): C 176.580 176.580 176.685 -0.105 RESID 272 (Q): CA 52.056 52.056 55.049 -2.993 RESID 272 (Q): CB 26.224 26.224 27.613 -1.389 RESID 273 (R): N 120.769 120.769 123.197 -2.428 RESID 273 (R): HA 3.877 3.877 4.061 -0.184 RESID 273 (R): C 177.294 177.294 176.757 0.537 RESID 273 (R): CA 59.150 59.150 57.950 1.200 RESID 273 (R): CB 30.249 30.249 29.565 0.684 RESID 274 (D): N 116.531 116.531 116.858 -0.327 RESID 274 (D): HA 4.394 4.394 4.571 -0.177 RESID 274 (D): C 176.287 176.287 177.256 -0.969 RESID 274 (D): CA 55.013 55.013 55.740 -0.727 RESID 274 (D): CB 38.743 38.743 40.804 -2.062 RESID 275 (L): N 119.449 119.449 119.484 -0.035 RESID 275 (L): HA 4.422 4.422 4.334 0.088 RESID 275 (L): C 175.775 175.775 176.499 -0.724 RESID 275 (L): CA 53.986 53.986 54.377 -0.390 RESID 275 (L): CB 41.189 41.189 42.897 -1.708 RESID 276 (A): N 120.138 120.138 121.308 -1.170 RESID 276 (A): HA 4.193 4.193 4.067 0.126 RESID 276 (A): C 178.151 178.151 177.148 1.003 RESID 276 (A): CA 52.193 52.193 52.439 -0.246 RESID 276 (A): CB 19.789 19.789 19.765 0.024 RESID 277 (D): N 120.481 120.481 121.848 -1.367 RESID 277 (D): HA 4.675 4.675 4.318 0.357 RESID 277 (D): C 175.832 175.832 176.602 -0.770 RESID 277 (D): CA 54.497 54.497 56.459 -1.962 RESID 277 (D): CB 41.128 41.128 40.984 0.144 RESID 278 (E): N 125.411 125.411 118.579 6.832 RESID 278 (E): HA 4.724 4.724 4.377 0.347 RESID 278 (E): C 174.468 174.468 175.389 -0.921 RESID 278 (E): CA 53.412 53.412 55.263 -1.851 RESID 278 (E): CB 30.265 30.265 30.217 0.048 RESID 279 (P): HA 4.401 4.401 4.318 0.083 RESID 279 (P): C 176.774 176.774 176.462 0.312 RESID 279 (P): CA 63.222 63.222 64.395 -1.173 RESID 279 (P): CB 32.237 32.237 32.425 -0.188 RESID 280 (S): N 115.767 115.767 113.243 2.524 RESID 280 (S): HA 4.400 4.400 4.674 -0.274 RESID 280 (S): C 174.367 174.367 175.065 -0.698 RESID 280 (S): CA 58.311 58.311 57.362 0.949 RESID 280 (S): CB 63.731 63.731 62.963 0.768 RESID 281 (L): N 123.948 123.948 119.385 4.563 RESID 281 (L): HA 4.376 4.376 4.146 0.230 RESID 281 (L): C 176.913 176.913 175.651 1.262 RESID 281 (L): CA 55.022 55.022 56.848 -1.826 RESID 281 (L): CB 42.499 42.499 40.338 2.161 RESID 282 (E): N 121.552 121.552 112.199 9.353 RESID 282 (E): HA 4.247 4.247 4.320 -0.073 RESID 282 (E): C 174.914 174.914 176.220 -1.306 RESID 282 (E): CA 56.369 56.369 55.787 0.582 RESID 282 (E): CB 30.657 30.657 29.939 0.718 N HA C CA CB H RESID 97 (S): -0.107 -0.086 -1.534 -3.572 1.143 ----- RESID 98 (P): ----- 0.150 0.465 -1.158 0.804 ----- RESID 99 (T): 1.462 0.278 -0.278 -1.392 2.393 ----- RESID 100 (L): 1.798 0.020 0.389 -0.367 -0.570 ----- RESID 101 (Q): -0.179 -0.105 -0.237 0.915 -0.300 ----- RESID 102 (W): 0.368 -0.315 0.143 3.484 0.070 ----- RESID 103 (Q): -0.067 -0.012 -1.012 1.224 -0.818 ----- RESID 104 (Q): -1.846 -0.041 1.558 0.007 -0.423 ----- RESID 105 (Q): 2.152 0.258 0.913 -0.153 0.128 ----- RESID 106 (Q): -1.566 -0.173 1.808 -1.009 -2.231 ----- RESID 107 (V): 1.795 -0.283 -0.375 2.619 0.475 ----- RESID 108 (A): 1.239 0.346 1.673 -0.218 -0.243 ----- RESID 109 (Q): -0.866 0.048 0.678 0.263 -0.290 ----- RESID 110 (F): 0.512 0.370 -0.282 -0.960 0.791 ----- RESID 111 (S): -0.272 -0.204 0.492 0.969 -0.178 ----- RESID 112 (T): -1.255 -0.092 -0.414 0.026 -0.345 ----- RESID 113 (V): 3.461 -0.069 0.887 0.882 0.787 ----- RESID 114 (R): 0.546 -0.302 0.527 1.299 1.172 ----- RESID 115 (Q): 0.923 0.033 0.461 0.368 -0.045 ----- RESID 116 (N): 0.706 -0.181 0.522 -0.445 -0.502 ----- RESID 117 (V): 3.524 0.088 0.858 0.537 -0.164 ----- RESID 118 (N): -0.871 -0.144 0.871 0.666 0.627 ----- RESID 119 (K): -0.064 -0.070 -0.724 0.345 0.484 ----- RESID 120 (H): -3.263 0.467 -1.405 -2.190 1.596 ----- RESID 121 (R): 1.918 0.127 -0.385 0.928 0.363 ----- RESID 122 (S): -0.199 -0.175 -0.442 0.819 -0.507 ----- RESID 123 (H): -0.260 -0.248 0.551 0.546 -0.140 ----- RESID 124 (W): -0.525 0.397 -0.421 1.030 0.435 ----- RESID 125 (K): -1.128 0.058 -0.850 -0.445 -0.091 ----- RESID 126 (S): -1.411 -0.038 -0.585 -0.111 0.714 ----- RESID 127 (Q): 1.184 -0.443 1.208 -0.689 -1.469 ----- RESID 128 (Q): 5.319 -0.436 -0.161 1.982 -2.305 ----- RESID 129 (L): 6.124 0.714 -0.581 -4.123 2.678 ----- RESID 130 (D): 4.665 0.209 -0.435 -1.791 1.832 ----- RESID 131 (S): 5.440 0.174 0.107 -0.986 -0.078 ----- RESID 132 (N): 3.443 0.098 0.017 0.599 -1.435 ----- RESID 133 (V): 4.588 0.383 0.577 -1.424 1.124 ----- RESID 134 (T): 7.266 -0.266 0.466 -1.254 -0.475 ----- RESID 135 (M): 2.427 -0.911 -0.586 1.992 -1.617 ----- RESID 136 (P): ----- 0.353 -0.458 -2.630 -0.895 ----- RESID 137 (K): 7.139 0.822 2.480 0.706 0.785 ----- RESID 138 (S): 3.710 -0.580 -0.981 2.095 -0.492 ----- RESID 139 (E): -0.875 0.163 -0.147 0.134 -0.246 ----- RESID 140 (D): 1.206 -0.240 -1.896 -1.325 -1.281 ----- RESID 141 (E): 6.664 -1.871 -0.352 -0.744 -0.002 ----- RESID 142 (E): -3.231 -0.040 0.410 -0.370 0.396 ----- RESID 143 (G): 0.352 ----- 1.472 0.737 ----- ----- RESID 144 (W): -0.718 -0.143 0.279 2.636 1.107 ----- RESID 145 (K): 1.016 -0.330 -1.280 1.243 0.237 ----- RESID 146 (K): -2.264 -0.222 0.873 0.527 0.470 ----- RESID 147 (F): 2.697 -0.191 -2.501 0.823 0.954 ----- RESID 148 (C): -2.926 -0.462 -0.438 0.026 -0.980 ----- RESID 149 (L): -6.181 0.242 1.519 -0.563 -0.274 ----- RESID 150 (G): 0.776 ----- 1.272 -0.594 ----- ----- RESID 151 (E): -2.258 ----- ----- ----- ----- ----- RESID 152 (K): ----- 0.142 0.497 0.231 0.248 ----- RESID 153 (L): 2.194 0.412 0.041 -1.401 0.474 ----- RESID 154 (C): -0.693 0.453 -1.324 -0.505 -0.240 ----- RESID 155 (A): 3.231 0.279 -1.097 -0.950 0.571 ----- RESID 156 (D): 0.864 0.560 -0.379 -1.867 -0.126 ----- RESID 157 (G): 6.461 ----- 0.681 0.748 ----- ----- RESID 158 (A): 0.468 0.441 0.966 -0.133 0.860 ----- RESID 159 (V): -3.290 0.134 -0.776 -1.950 3.127 ----- RESID 160 (G): -1.194 ----- -1.787 -1.650 ----- ----- RESID 161 (P): ----- 0.185 0.378 -1.222 0.238 ----- RESID 162 (A): 6.194 -0.129 1.986 -0.084 -0.059 ----- RESID 163 (T): -2.921 -0.093 -0.978 -2.133 1.030 ----- RESID 164 (N): -1.928 0.001 0.664 -0.463 2.166 ----- RESID 165 (E): 0.896 -0.191 1.113 0.194 0.320 ----- RESID 166 (S): 2.202 0.013 -0.560 -1.137 -0.011 ----- RESID 167 (P): ----- 0.139 -0.048 -0.822 -0.115 ----- RESID 168 (G): 4.716 ----- -0.511 0.182 ----- ----- RESID 169 (I): -0.884 0.005 0.312 -0.562 -0.378 ----- RESID 170 (D): -1.421 0.031 0.759 0.548 -0.250 ----- RESID 171 (Y): 0.205 0.080 -0.053 -1.014 -0.249 ----- RESID 172 (V): 1.430 0.066 ----- -0.754 0.054 ----- RESID 173 (Q): -0.287 0.037 ----- 0.293 2.003 ----- RESID 174 (I): -3.465 0.060 -0.448 0.933 -0.510 ----- RESID 175 (G): 4.665 ----- 0.720 -1.027 ----- ----- RESID 176 (F): 2.342 -0.809 2.933 ----- -1.001 ----- RESID 178 (P): ----- ----- -2.279 -1.598 -6.558 ----- RESID 179 (L): 3.152 -0.766 0.606 0.681 -5.051 ----- RESID 180 (L): 9.438 -0.179 ----- 1.224 -1.346 ----- RESID 181 (S): ----- ----- -0.924 0.486 0.261 ----- RESID 182 (I): -2.445 0.034 -0.827 0.332 1.102 ----- RESID 183 (V): -9.007 0.443 1.931 -0.091 0.686 ----- RESID 184 (S): 2.747 -0.047 -0.856 2.047 0.079 ----- RESID 185 (R): -4.092 -0.004 0.197 -0.328 0.434 ----- RESID 186 (M): 0.535 0.074 0.224 0.372 1.573 ----- RESID 187 (N): 4.117 0.196 -1.712 -1.878 -2.528 ----- RESID 188 (Q): -5.515 -0.186 0.865 -0.630 -0.215 ----- RESID 189 (A): 3.586 -0.283 1.462 0.323 -1.032 ----- RESID 190 (T): 2.358 -0.185 -1.806 1.023 -0.237 ----- RESID 191 (V): 0.920 -0.371 -0.457 1.546 0.519 ----- RESID 192 (T): -2.905 -0.587 -1.402 0.528 -0.123 ----- RESID 193 (S): 0.797 -0.430 -3.092 1.278 5.188 ----- RESID 194 (V): -1.729 -0.798 0.870 0.740 -1.830 ----- RESID 195 (L): 1.246 -0.224 0.960 0.774 -0.046 ----- RESID 196 (E): 4.126 0.401 -0.624 0.669 -1.149 ----- RESID 197 (Y): -0.701 0.394 1.826 -3.421 -1.617 ----- RESID 198 (L): -0.999 0.394 0.235 -0.073 0.580 ----- RESID 199 (S): 2.112 0.297 0.726 0.891 -0.014 ----- RESID 200 (N): 3.002 0.015 1.877 -0.175 -1.137 ----- RESID 201 (W): 2.952 -0.015 0.881 1.538 -0.766 ----- RESID 202 (F): 1.380 0.500 2.359 -4.337 -3.305 ----- RESID 203 (G): -0.587 ----- -0.440 0.996 ----- ----- RESID 204 (E): -3.678 0.488 0.145 -2.348 2.665 ----- RESID 205 (R): 1.613 0.234 -1.459 -2.975 1.603 ----- RESID 206 (D): -1.042 0.382 -0.979 0.070 0.466 ----- RESID 207 (F): 7.420 -0.047 -0.086 1.610 4.127 ----- RESID 208 (T): -0.174 1.271 -0.906 -4.372 0.600 ----- RESID 209 (P): ----- -0.200 -0.538 0.418 0.173 ----- RESID 210 (E): -2.812 -0.286 0.471 2.224 0.105 ----- RESID 211 (L): -2.780 -0.206 -0.803 -0.705 0.230 ----- RESID 212 (G): 1.063 ----- -1.652 1.740 ----- ----- RESID 213 (R): -3.474 -1.315 0.786 0.269 -0.785 ----- RESID 214 (W): -2.532 -0.544 0.203 3.432 -0.269 ----- RESID 215 (L): -3.393 0.199 -0.204 -0.103 0.749 ----- RESID 216 (Y): 1.136 -0.269 -1.563 0.776 3.417 ----- RESID 217 (A): -1.002 -0.029 -0.207 0.790 2.826 ----- RESID 218 (L): -3.132 0.058 1.257 0.817 -1.075 ----- RESID 219 (L): -0.410 0.026 0.371 0.318 0.199 ----- RESID 220 (A): 0.323 -0.372 -0.483 0.322 -0.453 ----- RESID 221 (C): -2.680 -0.063 1.107 2.206 0.773 ----- RESID 222 (L): 0.890 0.077 0.338 0.230 1.013 ----- RESID 223 (E): 2.125 -0.077 -1.752 0.938 0.409 ----- RESID 224 (K): -0.562 0.240 -0.543 -3.838 2.682 ----- RESID 225 (P): ----- 0.006 -0.742 -1.306 2.223 ----- RESID 226 (L): -0.826 -0.370 1.685 1.031 -0.965 ----- RESID 227 (L): 0.825 -0.114 -0.381 0.780 -1.717 ----- RESID 228 (P): ----- 0.150 1.035 0.731 0.247 ----- RESID 229 (E): -0.710 0.012 0.309 0.665 0.006 ----- RESID 230 (A): -2.111 0.142 -0.991 -0.550 1.002 ----- RESID 231 (H): 1.486 -0.059 -1.299 0.630 0.755 ----- RESID 232 (S): -4.045 -0.141 0.972 0.207 -0.326 ----- RESID 233 (L): 0.666 0.117 1.496 -0.021 0.681 ----- RESID 234 (I): -1.824 0.548 -0.051 1.321 -0.171 ----- RESID 235 (R): 2.715 -0.081 -0.789 0.742 ----- ----- RESID 236 (Q): 1.236 -0.076 0.177 0.647 -0.023 ----- RESID 237 (L): 3.828 0.268 0.149 0.516 1.602 ----- RESID 238 (A): -0.286 -0.058 -0.501 1.183 -0.026 ----- RESID 239 (R): 0.500 0.057 0.512 0.648 -0.575 ----- RESID 240 (R): 1.782 ----- 0.428 -1.357 ----- ----- RESID 241 (C): 0.760 0.028 -0.115 3.164 -0.457 ----- RESID 242 (S): -1.987 -0.175 ----- 0.469 0.079 ----- RESID 243 (E): -0.191 -0.112 0.391 0.427 0.658 ----- RESID 244 (V): -1.194 -0.063 1.006 1.113 -0.156 ----- RESID 245 (R): 0.601 -0.175 -1.996 -0.212 0.743 ----- RESID 246 (L): -1.216 0.147 0.370 -0.168 0.449 ----- RESID 247 (L): 1.514 0.097 0.602 -0.214 0.052 ----- RESID 248 (V): -1.147 0.141 0.295 -0.385 -0.099 ----- RESID 249 (D): -1.327 0.143 0.172 -0.455 0.657 ----- RESID 250 (S): -1.525 0.021 -0.136 0.357 1.079 ----- RESID 251 (K): -3.257 0.011 -1.476 -0.886 0.186 ----- RESID 252 (D): 1.306 0.019 -0.523 -0.361 0.313 ----- RESID 253 (D): 2.703 -0.125 ----- 1.031 1.575 ----- RESID 254 (E): 8.331 ----- ----- -0.133 0.274 ----- RESID 255 (R): 4.143 0.052 0.452 1.964 ----- ----- RESID 256 (V): -6.185 -0.430 ----- 0.638 0.527 ----- RESID 257 (P): ----- -0.636 -0.175 0.423 1.032 ----- RESID 258 (A): -3.460 -0.387 -0.474 0.645 2.046 ----- RESID 259 (L): -1.920 -0.073 -0.316 0.158 -0.310 ----- RESID 260 (N): -1.209 -0.242 1.330 -0.153 -1.362 ----- RESID 261 (L): 1.851 -0.006 -2.917 -3.033 -0.080 ----- RESID 262 (L): -2.206 -0.182 -0.334 1.159 0.874 ----- RESID 263 (I): -0.927 -0.315 0.233 2.395 1.813 ----- RESID 264 (C): 3.220 0.381 -0.824 -2.753 -1.150 ----- RESID 265 (L): -2.844 0.062 1.520 0.745 -0.996 ----- RESID 266 (V): 0.044 0.193 ----- 0.937 0.781 ----- RESID 267 (S): -2.892 -0.065 -1.134 -1.074 0.634 ----- RESID 268 (R): -3.733 0.408 -1.025 -2.159 0.644 ----- RESID 269 (Y): -1.714 0.219 -0.033 1.348 0.837 ----- RESID 270 (F): -0.673 0.363 0.740 -0.087 -1.491 ----- RESID 271 (D): -4.586 0.033 -0.244 1.054 -0.512 ----- RESID 272 (Q): -0.082 0.307 -0.105 -2.993 -1.389 ----- RESID 273 (R): -2.428 -0.184 0.537 1.200 0.684 ----- RESID 274 (D): -0.327 -0.177 -0.969 -0.727 -2.062 ----- RESID 275 (L): -0.035 0.088 -0.724 -0.390 -1.708 ----- RESID 276 (A): -1.170 0.126 1.003 -0.246 0.024 ----- RESID 277 (D): -1.367 0.357 -0.770 -1.962 0.144 ----- RESID 278 (E): 6.832 0.347 -0.921 -1.851 0.048 ----- RESID 279 (P): ----- 0.083 0.312 -1.173 -0.188 ----- RESID 280 (S): 2.524 -0.274 -0.698 0.949 0.768 ----- RESID 281 (L): 4.563 0.230 1.262 -1.826 2.161 ----- RESID 282 (E): 9.353 -0.073 -1.306 0.582 0.718 ----- DATA CS_STAT_INFO N RMS: 3.056 ppm Count: 173 Average Difference: -0.431 +/- 3.035 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 181 Average Difference: 0.007 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.036 ppm Count: 177 Average Difference: 0.025 +/- 1.038 ppm DATA CS_STAT_INFO CA RMS: 1.413 ppm Count: 184 Average Difference: 0.039 +/- 1.416 ppm DATA CS_STAT_INFO CB RMS: 1.351 ppm Count: 174 Average Difference: -0.145 +/- 1.347 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 96 (Y): HA 4.500 4.500 4.614 -0.114 RESID 96 (Y): C 175.185 175.185 175.646 -0.461 RESID 96 (Y): CA 57.577 57.577 58.484 -0.907 RESID 96 (Y): CB 38.975 38.975 38.299 0.676 RESID 97 (S): N 117.165 117.165 116.643 0.522 RESID 97 (S): HA 4.445 4.445 4.442 0.003 RESID 97 (S): C 172.747 172.747 173.576 -0.829 RESID 97 (S): CA 56.428 56.428 60.880 -4.452 RESID 97 (S): CB 63.554 63.554 62.593 0.961 RESID 98 (P): HA 4.608 4.608 4.437 0.171 RESID 98 (P): C 177.281 177.281 175.882 1.399 RESID 98 (P): CA 62.243 62.243 62.266 -0.023 RESID 98 (P): CB 32.637 32.637 30.030 2.607 RESID 99 (T): N 113.440 113.440 116.078 -2.638 RESID 99 (T): HA 4.243 4.243 4.227 0.016 RESID 99 (T): C 175.850 175.850 175.377 0.473 RESID 99 (T): CA 61.853 61.853 61.012 0.841 RESID 99 (T): CB 70.651 70.651 68.381 2.270 RESID 100 (L): N 122.812 122.812 121.131 1.681 RESID 100 (L): HA 4.096 4.096 4.012 0.084 RESID 100 (L): C 179.152 179.152 178.477 0.675 RESID 100 (L): CA 58.127 58.127 57.351 0.776 RESID 100 (L): CB 41.270 41.270 41.364 -0.094 RESID 101 (Q): N 117.908 117.908 118.037 -0.129 RESID 101 (Q): HA 4.126 4.126 4.093 0.033 RESID 101 (Q): C 178.219 178.219 178.212 0.007 RESID 101 (Q): CA 59.803 59.803 58.377 1.426 RESID 101 (Q): CB 28.137 28.137 27.712 0.424 RESID 102 (W): N 121.784 121.784 122.856 -1.072 RESID 102 (W): HA 4.155 4.155 4.365 -0.210 RESID 102 (W): C 178.685 178.685 178.140 0.545 RESID 102 (W): CA 62.579 62.579 60.312 2.267 RESID 102 (W): CB 29.029 29.029 29.006 0.023 RESID 103 (Q): N 117.024 117.024 117.586 -0.562 RESID 103 (Q): HA 3.980 3.980 3.836 0.144 RESID 103 (Q): C 178.050 178.050 178.780 -0.730 RESID 103 (Q): CA 60.048 60.048 58.450 1.598 RESID 103 (Q): CB 27.808 27.808 28.411 -0.603 RESID 104 (Q): N 117.440 117.440 118.476 -1.036 RESID 104 (Q): HA 3.918 3.918 3.903 0.015 RESID 104 (Q): C 179.675 179.675 177.862 1.813 RESID 104 (Q): CA 59.003 59.003 59.076 -0.073 RESID 104 (Q): CB 28.017 28.017 28.383 -0.366 RESID 105 (Q): N 120.643 120.643 118.593 2.050 RESID 105 (Q): HA 4.048 4.048 3.822 0.226 RESID 105 (Q): C 178.973 178.973 178.085 0.888 RESID 105 (Q): CA 58.756 58.756 58.667 0.089 RESID 105 (Q): CB 27.881 27.881 27.318 0.563 RESID 106 (Q): N 117.528 117.528 118.645 -1.117 RESID 106 (Q): HA 3.899 3.899 4.070 -0.171 RESID 106 (Q): C 180.383 180.383 178.619 1.764 RESID 106 (Q): CA 57.248 57.248 58.258 -1.010 RESID 106 (Q): CB 25.974 25.974 28.606 -2.632 RESID 107 (V): N 122.091 122.091 120.304 1.787 RESID 107 (V): HA 3.510 3.510 3.700 -0.190 RESID 107 (V): C 177.335 177.335 177.646 -0.311 RESID 107 (V): CA 67.461 67.461 65.650 1.811 RESID 107 (V): CB 31.668 31.668 31.683 -0.015 RESID 108 (A): N 123.158 123.158 122.269 0.889 RESID 108 (A): HA 4.214 4.214 3.890 0.324 RESID 108 (A): C 181.095 181.095 179.294 1.801 RESID 108 (A): CA 55.399 55.399 55.748 -0.349 RESID 108 (A): CB 17.894 17.894 18.287 -0.393 RESID 109 (Q): N 117.356 117.356 117.048 0.308 RESID 109 (Q): HA 4.130 4.130 4.064 0.066 RESID 109 (Q): C 178.527 178.527 178.224 0.303 RESID 109 (Q): CA 58.554 58.554 58.106 0.448 RESID 109 (Q): CB 28.292 28.292 28.439 -0.147 RESID 110 (F): N 121.228 121.228 122.129 -0.901 RESID 110 (F): HA 4.414 4.414 4.120 0.294 RESID 110 (F): C 177.032 177.032 177.521 -0.489 RESID 110 (F): CA 60.296 60.296 61.144 -0.848 RESID 110 (F): CB 39.876 39.876 39.084 0.792 RESID 111 (S): N 113.322 113.322 113.342 -0.020 RESID 111 (S): HA 3.831 3.831 4.344 -0.513 RESID 111 (S): C 177.382 177.382 176.916 0.466 RESID 111 (S): CA 62.141 62.141 61.534 0.607 RESID 111 (S): CB 62.815 62.815 63.157 -0.342 RESID 112 (T): N 118.330 118.330 119.166 -0.836 RESID 112 (T): HA 3.919 3.919 4.329 -0.410 RESID 112 (T): C 176.028 176.028 176.514 -0.486 RESID 112 (T): CA 66.668 66.668 65.628 1.040 RESID 112 (T): CB 68.590 68.590 68.767 -0.177 RESID 113 (V): N 124.537 124.537 121.200 3.337 RESID 113 (V): HA 3.634 3.634 3.476 0.158 RESID 113 (V): C 178.449 178.449 177.498 0.951 RESID 113 (V): CA 67.193 67.193 66.436 0.757 RESID 113 (V): CB 31.856 31.856 31.318 0.538 RESID 114 (R): N 118.481 118.481 118.317 0.164 RESID 114 (R): HA 3.533 3.533 3.898 -0.365 RESID 114 (R): C 179.350 179.350 178.754 0.596 RESID 114 (R): CA 60.002 60.002 59.687 0.315 RESID 114 (R): CB 30.391 30.391 29.770 0.622 RESID 115 (Q): N 119.179 119.179 117.683 1.496 RESID 115 (Q): HA 4.089 4.089 3.999 0.090 RESID 115 (Q): C 178.700 178.700 178.143 0.557 RESID 115 (Q): CA 58.828 58.828 58.454 0.374 RESID 115 (Q): CB 28.230 28.230 28.127 0.103 RESID 116 (N): N 120.054 120.054 118.182 1.872 RESID 116 (N): HA 4.334 4.334 4.295 0.039 RESID 116 (N): C 178.100 178.100 177.617 0.483 RESID 116 (N): CA 56.052 56.052 56.164 -0.112 RESID 116 (N): CB 37.526 37.526 38.695 -1.169 RESID 117 (V): N 122.251 122.251 117.599 4.652 RESID 117 (V): HA 3.699 3.699 3.923 -0.224 RESID 117 (V): C 178.103 178.103 176.968 1.135 RESID 117 (V): CA 66.907 66.907 65.577 1.330 RESID 117 (V): CB 31.575 31.575 31.805 -0.230 RESID 118 (N): N 116.050 116.050 116.796 -0.746 RESID 118 (N): HA 4.434 4.434 4.588 -0.154 RESID 118 (N): C 178.086 178.086 177.807 0.279 RESID 118 (N): CA 56.501 56.501 55.772 0.729 RESID 118 (N): CB 38.954 38.954 38.719 0.235 RESID 119 (K): N 119.425 119.425 120.558 -1.133 RESID 119 (K): HA 4.043 4.043 3.962 0.081 RESID 119 (K): C 178.586 178.586 178.722 -0.136 RESID 119 (K): CA 59.138 59.138 59.370 -0.232 RESID 119 (K): CB 32.884 32.884 31.870 1.014 RESID 120 (H): N 114.200 114.200 117.753 -3.553 RESID 120 (H): HA 5.122 5.122 4.931 0.191 RESID 120 (H): C 175.955 175.955 177.314 -1.359 RESID 120 (H): CA 56.461 56.461 57.093 -0.632 RESID 120 (H): CB 31.124 31.124 29.625 1.500 RESID 121 (R): N 122.648 122.648 122.164 0.484 RESID 121 (R): HA 4.262 4.262 4.100 0.162 RESID 121 (R): C 177.934 177.934 178.290 -0.356 RESID 121 (R): CA 61.263 61.263 60.660 0.604 RESID 121 (R): CB 30.398 30.398 30.192 0.206 RESID 122 (S): N 112.283 112.283 113.709 -1.426 RESID 122 (S): HA 4.101 4.101 4.247 -0.146 RESID 122 (S): C 176.528 176.528 176.304 0.224 RESID 122 (S): CA 61.974 61.974 61.652 0.322 RESID 122 (S): CB 62.389 62.389 63.149 -0.760 RESID 123 (H): N 121.322 121.322 120.684 0.638 RESID 123 (H): HA 4.086 4.086 4.327 -0.241 RESID 123 (H): C 177.890 177.890 177.907 -0.017 RESID 123 (H): CA 59.262 59.262 58.806 0.456 RESID 123 (H): CB 29.235 29.235 29.494 -0.258 RESID 124 (W): N 120.217 120.217 120.773 -0.556 RESID 124 (W): HA 4.188 4.188 3.759 0.429 RESID 124 (W): C 178.275 178.275 178.688 -0.413 RESID 124 (W): CA 60.368 60.368 59.016 1.353 RESID 124 (W): CB 29.688 29.688 29.315 0.373 RESID 125 (K): N 117.737 117.737 118.649 -0.912 RESID 125 (K): HA 4.085 4.085 4.062 0.023 RESID 125 (K): C 176.317 176.317 176.973 -0.656 RESID 125 (K): CA 58.549 58.549 58.723 -0.174 RESID 125 (K): CB 32.244 32.244 31.914 0.330 RESID 126 (S): N 111.437 111.437 113.518 -2.081 RESID 126 (S): HA 4.404 4.404 4.480 -0.076 RESID 126 (S): C 174.663 174.663 174.782 -0.119 RESID 126 (S): CA 58.816 58.816 59.554 -0.738 RESID 126 (S): CB 64.064 64.064 63.795 0.269 RESID 127 (Q): N 121.065 121.065 120.332 0.733 RESID 127 (Q): HA 4.143 4.143 4.657 -0.514 RESID 127 (Q): C 175.675 175.675 174.583 1.092 RESID 127 (Q): CA 54.598 54.598 54.736 -0.138 RESID 127 (Q): CB 29.016 29.016 30.092 -1.076 RESID 128 (Q): N 122.790 122.790 115.869 6.921 RESID 128 (Q): HA 4.168 4.168 4.589 -0.421 RESID 128 (Q): C 176.252 176.252 175.818 0.434 RESID 128 (Q): CA 56.279 56.279 54.702 1.577 RESID 128 (Q): CB 29.123 29.123 30.994 -1.871 RESID 129 (L): N 125.901 125.901 119.502 6.399 RESID 129 (L): HA 4.393 4.393 3.655 0.738 RESID 129 (L): C 177.327 177.327 177.603 -0.276 RESID 129 (L): CA 54.367 54.367 58.074 -3.707 RESID 129 (L): CB 43.272 43.272 40.873 2.399 RESID 130 (D): N 123.337 123.337 119.976 3.361 RESID 130 (D): HA 4.527 4.527 4.192 0.335 RESID 130 (D): C 177.425 177.425 177.768 -0.343 RESID 130 (D): CA 55.088 55.088 56.551 -1.463 RESID 130 (D): CB 41.968 41.968 40.748 1.220 RESID 131 (S): N 117.891 117.891 113.322 4.569 RESID 131 (S): HA 4.202 4.202 3.957 0.245 RESID 131 (S): C 174.632 174.632 174.238 0.394 RESID 131 (S): CA 60.465 60.465 60.507 -0.042 RESID 131 (S): CB 63.170 63.170 63.599 -0.429 RESID 132 (N): N 118.046 118.046 112.164 5.882 RESID 132 (N): HA 4.672 4.672 4.633 0.039 RESID 132 (N): C 174.753 174.753 175.417 -0.664 RESID 132 (N): CA 53.673 53.673 52.862 0.811 RESID 132 (N): CB 38.334 38.334 40.121 -1.787 RESID 133 (V): N 121.404 121.404 118.028 3.376 RESID 133 (V): HA 3.787 3.787 3.325 0.462 RESID 133 (V): C 174.893 174.893 174.756 0.137 RESID 133 (V): CA 62.549 62.549 63.976 -1.427 RESID 133 (V): CB 31.879 31.879 29.958 1.921 RESID 134 (T): N 123.751 123.751 117.070 6.681 RESID 134 (T): HA 4.231 4.231 4.350 -0.119 RESID 134 (T): C 173.798 173.798 173.415 0.383 RESID 134 (T): CA 60.795 60.795 61.869 -1.074 RESID 134 (T): CB 69.548 69.548 69.147 0.401 RESID 135 (M): N 126.730 126.730 125.456 1.274 RESID 135 (M): HA 3.330 3.330 4.350 -1.020 RESID 135 (M): C 172.995 172.995 175.157 -2.162 RESID 135 (M): CA 53.714 53.714 52.282 1.432 RESID 135 (M): CB 32.175 32.175 33.743 -1.568 RESID 136 (P): HA 4.071 4.071 4.286 -0.215 RESID 136 (P): C 175.496 175.496 176.169 -0.673 RESID 136 (P): CA 61.536 61.536 62.370 -0.834 RESID 136 (P): CB 30.477 30.477 29.942 0.534 RESID 137 (K): N 120.647 120.647 119.856 0.791 RESID 137 (K): HA 4.252 4.252 4.117 0.135 RESID 137 (K): C 179.964 179.964 178.182 1.782 RESID 137 (K): CA 56.651 56.651 57.014 -0.363 RESID 137 (K): CB 32.293 32.293 32.848 -0.555 RESID 138 (S): N 118.929 118.929 119.037 -0.108 RESID 138 (S): HA 4.170 4.170 3.920 0.250 RESID 138 (S): C 175.171 175.171 174.426 0.745 RESID 138 (S): CA 63.324 63.324 61.036 2.288 RESID 138 (S): CB 62.860 62.860 62.712 0.149 RESID 139 (E): N 117.137 117.137 117.698 -0.561 RESID 139 (E): HA 4.372 4.372 4.190 0.182 RESID 139 (E): C 175.738 175.738 176.531 -0.793 RESID 139 (E): CA 57.543 57.543 57.088 0.455 RESID 139 (E): CB 28.801 28.801 28.740 0.061 RESID 140 (D): N 121.275 121.275 120.342 0.933 RESID 140 (D): HA 4.626 4.626 4.830 -0.204 RESID 140 (D): C 173.775 173.775 176.402 -2.627 RESID 140 (D): CA 52.445 52.445 52.652 -0.207 RESID 140 (D): CB 39.864 39.864 41.298 -1.434 RESID 141 (E): N 127.790 127.790 121.747 6.043 RESID 141 (E): HA 2.317 2.317 3.763 -1.446 RESID 141 (E): C 177.695 177.695 178.266 -0.571 RESID 141 (E): CA 59.241 59.241 60.288 -1.047 RESID 141 (E): CB 29.779 29.779 29.586 0.193 RESID 142 (E): N 116.405 116.405 119.533 -3.128 RESID 142 (E): HA 3.921 3.921 3.979 -0.058 RESID 142 (E): C 179.454 179.454 178.996 0.458 RESID 142 (E): CA 58.891 58.891 58.416 0.475 RESID 142 (E): CB 29.018 29.018 28.991 0.028 RESID 143 (G): N 108.715 108.715 107.194 1.521 RESID 143 (G): C 177.624 177.624 175.821 1.803 RESID 143 (G): CA 47.291 47.291 46.514 0.777 RESID 144 (W): N 123.257 123.257 123.381 -0.124 RESID 144 (W): HA 4.178 4.178 4.526 -0.348 RESID 144 (W): C 178.411 178.411 178.549 -0.138 RESID 144 (W): CA 61.970 61.970 60.544 1.425 RESID 144 (W): CB 30.110 30.110 29.330 0.780 RESID 145 (K): N 119.430 119.430 119.606 -0.176 RESID 145 (K): HA 3.467 3.467 3.988 -0.521 RESID 145 (K): C 177.648 177.648 178.625 -0.977 RESID 145 (K): CA 61.396 61.396 59.623 1.773 RESID 145 (K): CB 32.320 32.320 32.024 0.296 RESID 146 (K): N 116.685 116.685 119.189 -2.504 RESID 146 (K): HA 3.753 3.753 4.077 -0.324 RESID 146 (K): C 179.491 179.491 178.445 1.046 RESID 146 (K): CA 59.467 59.467 58.884 0.583 RESID 146 (K): CB 32.554 32.554 32.155 0.399 RESID 147 (F): N 122.791 122.791 120.416 2.375 RESID 147 (F): HA 4.148 4.148 4.236 -0.088 RESID 147 (F): C 175.416 175.416 177.625 -2.209 RESID 147 (F): CA 61.782 61.782 59.988 1.794 RESID 147 (F): CB 40.396 40.396 39.024 1.372 RESID 148 (C): N 113.276 113.276 118.313 -5.037 RESID 148 (C): HA 4.021 4.021 3.951 0.070 RESID 148 (C): C 175.146 175.146 176.619 -1.473 RESID 148 (C): CA 62.265 62.265 63.129 -0.864 RESID 148 (C): CB 27.880 27.880 28.037 -0.157 RESID 149 (L): N 112.756 112.756 118.132 -5.376 RESID 149 (L): HA 4.218 4.218 4.179 0.039 RESID 149 (L): C 177.534 177.534 177.636 -0.102 RESID 149 (L): CA 54.252 54.252 54.616 -0.364 RESID 149 (L): CB 41.974 41.974 41.720 0.254 RESID 150 (G): N 107.092 107.092 108.577 -1.485 RESID 150 (G): C 173.375 173.375 174.587 -1.212 RESID 150 (G): CA 44.666 44.666 46.028 -1.362 RESID 151 (E): N 118.364 118.364 119.236 -0.872 RESID 152 (K): HA 4.106 4.106 3.932 0.174 RESID 152 (K): C 178.231 178.231 177.849 0.382 RESID 152 (K): CA 58.885 58.885 59.612 -0.727 RESID 152 (K): CB 32.213 32.213 32.389 -0.176 RESID 153 (L): N 119.657 119.657 117.033 2.624 RESID 153 (L): HA 4.385 4.385 4.050 0.335 RESID 153 (L): C 178.463 178.463 178.108 0.355 RESID 153 (L): CA 56.188 56.188 56.991 -0.803 RESID 153 (L): CB 42.157 42.157 41.744 0.413 RESID 154 (C): N 116.158 116.158 115.758 0.400 RESID 154 (C): HA 4.548 4.548 4.401 0.147 RESID 154 (C): C 174.526 174.526 175.793 -1.267 RESID 154 (C): CA 60.472 60.472 58.238 2.234 RESID 154 (C): CB 27.945 27.945 28.728 -0.783 RESID 155 (A): N 124.147 124.147 122.982 1.165 RESID 155 (A): HA 4.380 4.380 4.433 -0.053 RESID 155 (A): C 177.391 177.391 176.019 1.372 RESID 155 (A): CA 52.727 52.727 52.786 -0.059 RESID 155 (A): CB 19.354 19.354 18.197 1.157 RESID 156 (D): N 119.603 119.603 119.213 0.390 RESID 156 (D): HA 4.608 4.608 4.547 0.061 RESID 156 (D): C 176.796 176.796 176.819 -0.023 RESID 156 (D): CA 54.630 54.630 54.798 -0.168 RESID 156 (D): CB 41.169 41.169 41.199 -0.030 RESID 157 (G): N 109.205 109.205 109.920 -0.715 RESID 157 (G): C 173.865 173.865 174.600 -0.735 RESID 157 (G): CA 45.414 45.414 45.956 -0.542 RESID 158 (A): N 123.588 123.588 120.406 3.182 RESID 158 (A): HA 4.371 4.371 3.972 0.399 RESID 158 (A): C 177.642 177.642 176.298 1.344 RESID 158 (A): CA 52.464 52.464 53.144 -0.680 RESID 158 (A): CB 19.364 19.364 17.741 1.623 RESID 159 (V): N 118.925 118.925 117.280 1.645 RESID 159 (V): HA 4.172 4.172 4.286 -0.114 RESID 159 (V): C 176.331 176.331 174.874 1.457 RESID 159 (V): CA 62.091 62.091 61.867 0.224 RESID 159 (V): CB 32.935 32.935 31.778 1.157 RESID 160 (G): N 112.655 112.655 111.476 1.179 RESID 160 (G): C 171.620 171.620 173.431 -1.811 RESID 160 (G): CA 44.473 44.473 45.901 -1.428 RESID 161 (P): HA 4.422 4.422 4.431 -0.009 RESID 161 (P): C 176.808 176.808 176.037 0.771 RESID 161 (P): CA 63.101 63.101 64.220 -1.119 RESID 161 (P): CB 32.203 32.203 31.537 0.666 RESID 162 (A): N 124.348 124.348 115.759 8.589 RESID 162 (A): HA 4.380 4.380 4.511 -0.131 RESID 162 (A): C 178.026 178.026 176.205 1.821 RESID 162 (A): CA 52.450 52.450 52.354 0.096 RESID 162 (A): CB 19.240 19.240 19.517 -0.277 RESID 163 (T): N 113.128 113.128 114.457 -1.329 RESID 163 (T): HA 4.328 4.328 4.411 -0.083 RESID 163 (T): C 174.355 174.355 174.048 0.307 RESID 163 (T): CA 61.670 61.670 62.690 -1.020 RESID 163 (T): CB 69.971 69.971 69.202 0.769 RESID 164 (N): N 120.319 120.319 122.736 -2.417 RESID 164 (N): HA 4.697 4.697 4.746 -0.049 RESID 164 (N): C 174.988 174.988 174.804 0.184 RESID 164 (N): CA 53.427 53.427 52.726 0.701 RESID 164 (N): CB 38.927 38.927 36.873 2.054 RESID 165 (E): N 120.868 120.868 122.508 -1.640 RESID 165 (E): HA 4.289 4.289 4.318 -0.029 RESID 165 (E): C 176.177 176.177 175.609 0.568 RESID 165 (E): CA 56.577 56.577 56.608 -0.030 RESID 165 (E): CB 30.417 30.417 28.657 1.760 RESID 166 (S): N 117.833 117.833 114.388 3.445 RESID 166 (S): HA 4.740 4.740 4.622 0.118 RESID 166 (S): C 172.694 172.694 172.636 0.058 RESID 166 (S): CA 56.198 56.198 57.084 -0.886 RESID 166 (S): CB 63.407 63.407 63.616 -0.209 RESID 167 (P): HA 4.429 4.429 4.254 0.175 RESID 167 (P): C 177.265 177.265 177.169 0.096 RESID 167 (P): CA 63.422 63.422 64.790 -1.368 RESID 167 (P): CB 32.082 32.082 32.204 -0.122 RESID 168 (G): N 108.837 108.837 102.717 6.120 RESID 168 (G): C 173.590 173.590 174.883 -1.293 RESID 168 (G): CA 45.059 45.059 45.459 -0.400 RESID 169 (I): N 119.691 119.691 119.286 0.405 RESID 169 (I): HA 4.001 4.001 4.376 -0.375 RESID 169 (I): C 175.275 175.275 175.159 0.116 RESID 169 (I): CA 60.878 60.878 61.359 -0.481 RESID 169 (I): CB 38.625 38.625 39.820 -1.195 RESID 170 (D): N 124.583 124.583 116.697 7.886 RESID 170 (D): HA 4.552 4.552 4.412 0.140 RESID 170 (D): C 176.515 176.515 175.915 0.600 RESID 170 (D): CA 53.250 53.250 55.191 -1.941 RESID 170 (D): CB 40.985 40.985 39.733 1.252 RESID 171 (Y): N 122.414 122.414 121.109 1.305 RESID 171 (Y): HA 4.135 4.135 4.281 -0.146 RESID 171 (Y): C 177.214 177.214 178.102 -0.888 RESID 171 (Y): CA 58.577 58.577 60.055 -1.478 RESID 171 (Y): CB 36.911 36.911 37.770 -0.860 RESID 172 (V): N 120.335 120.335 120.532 -0.197 RESID 172 (V): HA 3.829 3.829 3.797 0.032 RESID 172 (V): CA 64.861 64.861 65.040 -0.179 RESID 172 (V): CB 31.768 31.768 31.737 0.031 RESID 173 (Q): N 118.304 118.304 116.421 1.883 RESID 173 (Q): HA 4.200 4.200 4.385 -0.185 RESID 173 (Q): CA 57.939 57.939 56.312 1.627 RESID 173 (Q): CB 29.689 29.689 28.570 1.119 RESID 174 (I): N 114.015 114.015 117.891 -3.876 RESID 174 (I): HA 4.394 4.394 4.271 0.123 RESID 174 (I): C 175.688 175.688 176.513 -0.825 RESID 174 (I): CA 61.928 61.928 60.363 1.565 RESID 174 (I): CB 39.316 39.316 38.930 0.386 RESID 175 (G): N 112.321 112.321 110.091 2.230 RESID 175 (G): C 172.615 172.615 173.998 -1.383 RESID 175 (G): CA 44.282 44.282 45.518 -1.236 RESID 176 (F): N 122.188 122.188 122.644 -0.456 RESID 176 (F): HA 4.188 4.188 4.888 -0.700 RESID 176 (F): C 176.978 176.978 174.059 2.919 RESID 176 (F): CB 38.848 38.848 39.364 -0.516 RESID 178 (P): C 174.133 174.133 175.624 -1.491 RESID 178 (P): CA 61.575 61.575 63.219 -1.645 RESID 178 (P): CB 25.894 25.894 32.025 -6.131 RESID 179 (L): N 123.609 123.609 121.246 2.363 RESID 179 (L): HA 3.950 3.950 4.620 -0.670 RESID 179 (L): C 178.367 178.367 177.633 0.734 RESID 179 (L): CA 54.063 54.063 53.312 0.751 RESID 179 (L): CB 40.990 40.990 45.610 -4.620 RESID 180 (L): N 128.572 128.572 119.065 9.507 RESID 180 (L): HA 3.828 3.828 3.956 -0.128 RESID 180 (L): CA 58.807 58.807 57.846 0.961 RESID 180 (L): CB 40.276 40.276 41.598 -1.322 RESID 181 (S): C 174.642 174.642 175.888 -1.246 RESID 181 (S): CA 60.987 60.987 60.801 0.186 RESID 181 (S): CB 61.741 61.741 60.915 0.826 RESID 182 (I): N 119.605 119.605 121.793 -2.188 RESID 182 (I): HA 4.149 4.149 3.664 0.485 RESID 182 (I): C 177.877 177.877 177.782 0.095 RESID 182 (I): CA 64.361 64.361 64.428 -0.067 RESID 182 (I): CB 39.646 39.646 37.834 1.812 RESID 183 (V): N 110.797 110.797 118.233 -7.436 RESID 183 (V): HA 4.243 4.243 3.657 0.586 RESID 183 (V): C 179.893 179.893 177.636 2.257 RESID 183 (V): CA 65.075 65.075 66.040 -0.965 RESID 183 (V): CB 30.986 30.986 31.120 -0.135 RESID 184 (S): N 115.563 115.563 113.134 2.429 RESID 184 (S): HA 4.174 4.174 4.203 -0.029 RESID 184 (S): C 173.984 173.984 175.579 -1.595 RESID 184 (S): CA 62.253 62.253 60.734 1.519 RESID 184 (S): CB 63.338 63.338 63.173 0.165 RESID 185 (R): N 116.202 116.202 119.914 -3.712 RESID 185 (R): HA 4.243 4.243 4.297 -0.054 RESID 185 (R): C 176.021 176.021 176.699 -0.678 RESID 185 (R): CA 56.203 56.203 56.165 0.038 RESID 185 (R): CB 31.515 31.515 30.919 0.596 RESID 186 (M): N 119.479 119.479 119.254 0.225 RESID 186 (M): HA 4.416 4.416 4.532 -0.116 RESID 186 (M): C 175.734 175.734 175.860 -0.126 RESID 186 (M): CA 55.830 55.830 55.396 0.434 RESID 186 (M): CB 34.738 34.738 32.908 1.830 RESID 187 (N): N 123.186 123.186 120.686 2.500 RESID 187 (N): HA 4.750 4.750 4.734 0.016 RESID 187 (N): C 175.022 175.022 176.738 -1.716 RESID 187 (N): CA 51.625 51.625 53.767 -2.143 RESID 187 (N): CB 37.533 37.533 39.817 -2.284 RESID 188 (Q): N 117.929 117.929 123.494 -5.565 RESID 188 (Q): HA 3.893 3.893 4.097 -0.204 RESID 188 (Q): C 178.714 178.714 177.780 0.934 RESID 188 (Q): CA 59.063 59.063 58.630 0.432 RESID 188 (Q): CB 28.347 28.347 28.786 -0.439 RESID 189 (A): N 123.962 123.962 121.711 2.251 RESID 189 (A): HA 4.044 4.044 4.210 -0.166 RESID 189 (A): C 180.198 180.198 179.471 0.727 RESID 189 (A): CA 55.111 55.111 54.698 0.413 RESID 189 (A): CB 17.659 17.659 18.122 -0.463 RESID 190 (T): N 117.279 117.279 115.617 1.662 RESID 190 (T): HA 3.710 3.710 3.933 -0.223 RESID 190 (T): C 174.750 174.750 176.754 -2.004 RESID 190 (T): CA 67.393 67.393 66.010 1.383 RESID 190 (T): CB 68.105 68.105 68.600 -0.495 RESID 191 (V): N 122.239 122.239 120.757 1.482 RESID 191 (V): HA 3.186 3.186 3.816 -0.630 RESID 191 (V): C 176.882 176.882 177.327 -0.445 RESID 191 (V): CA 67.527 67.527 66.319 1.208 RESID 191 (V): CB 32.123 32.123 31.897 0.226 RESID 192 (T): N 111.894 111.894 114.280 -2.386 RESID 192 (T): HA 3.459 3.459 4.098 -0.639 RESID 192 (T): C 175.666 175.666 176.476 -0.810 RESID 192 (T): CA 67.533 67.533 67.023 0.510 RESID 192 (T): CB 68.248 68.248 68.516 -0.269 RESID 193 (S): N 118.686 118.686 118.045 0.641 RESID 193 (S): HA 3.713 3.713 4.245 -0.532 RESID 193 (S): C 173.226 173.226 176.650 -3.424 RESID 193 (S): CA 62.746 62.746 61.596 1.150 RESID 193 (S): CB 68.162 68.162 63.133 5.029 RESID 194 (V): N 120.000 120.000 122.896 -2.896 RESID 194 (V): HA 2.900 2.900 3.768 -0.868 RESID 194 (V): C 177.845 177.845 177.409 0.436 RESID 194 (V): CA 66.958 66.958 66.768 0.190 RESID 194 (V): CB 30.114 30.114 31.957 -1.843 RESID 195 (L): N 120.329 120.329 118.904 1.425 RESID 195 (L): HA 3.821 3.821 4.018 -0.197 RESID 195 (L): C 178.974 178.974 178.541 0.433 RESID 195 (L): CA 58.551 58.551 57.589 0.962 RESID 195 (L): CB 41.636 41.636 41.754 -0.118 RESID 196 (E): N 122.806 122.806 119.403 3.403 RESID 196 (E): HA 4.399 4.399 4.078 0.321 RESID 196 (E): C 178.134 178.134 178.340 -0.206 RESID 196 (E): CA 59.992 59.992 59.050 0.942 RESID 196 (E): CB 28.155 28.155 29.370 -1.215 RESID 197 (Y): N 120.410 120.410 120.731 -0.321 RESID 197 (Y): HA 4.657 4.657 4.273 0.384 RESID 197 (Y): C 179.872 179.872 177.680 2.192 RESID 197 (Y): CA 57.821 57.821 61.691 -3.870 RESID 197 (Y): CB 36.786 36.786 38.719 -1.933 RESID 198 (L): N 117.434 117.434 117.307 0.127 RESID 198 (L): HA 4.226 4.226 3.810 0.416 RESID 198 (L): C 179.537 179.537 178.907 0.630 RESID 198 (L): CA 57.633 57.633 57.974 -0.341 RESID 198 (L): CB 40.866 40.866 41.020 -0.153 RESID 199 (S): N 117.148 117.148 115.521 1.627 RESID 199 (S): HA 4.345 4.345 4.169 0.176 RESID 199 (S): C 177.663 177.663 177.128 0.535 RESID 199 (S): CA 62.939 62.939 61.520 1.419 RESID 199 (S): CB 62.782 62.782 62.693 0.089 RESID 200 (N): N 122.493 122.493 120.650 1.843 RESID 200 (N): HA 4.533 4.533 4.459 0.074 RESID 200 (N): C 178.804 178.804 177.153 1.651 RESID 200 (N): CA 55.638 55.638 55.256 0.382 RESID 200 (N): CB 36.952 36.952 38.175 -1.223 RESID 201 (W): N 122.614 122.614 120.620 1.994 RESID 201 (W): HA 4.282 4.282 4.194 0.088 RESID 201 (W): C 177.974 177.974 176.708 1.266 RESID 201 (W): CA 61.575 61.575 60.156 1.419 RESID 201 (W): CB 29.515 29.515 29.706 -0.191 RESID 202 (F): N 117.552 117.552 117.649 -0.097 RESID 202 (F): HA 4.523 4.523 4.047 0.476 RESID 202 (F): C 176.984 176.984 176.652 0.332 RESID 202 (F): CA 55.453 55.453 60.154 -4.701 RESID 202 (F): CB 34.368 34.368 38.791 -4.423 RESID 203 (G): N 105.565 105.565 108.142 -2.577 RESID 203 (G): C 173.537 173.537 172.768 0.769 RESID 203 (G): CA 46.927 46.927 44.808 2.119 RESID 204 (E): N 114.625 114.625 117.880 -3.255 RESID 204 (E): HA 4.474 4.474 4.566 -0.092 RESID 204 (E): C 175.819 175.819 175.155 0.664 RESID 204 (E): CA 55.343 55.343 55.743 -0.400 RESID 204 (E): CB 31.802 31.802 31.043 0.759 RESID 205 (R): N 120.645 120.645 120.361 0.284 RESID 205 (R): HA 4.474 4.474 4.343 0.131 RESID 205 (R): C 173.825 173.825 173.743 0.082 RESID 205 (R): CA 54.214 54.214 56.311 -2.097 RESID 205 (R): CB 32.010 32.010 32.401 -0.391 RESID 206 (D): N 116.772 116.772 121.147 -4.375 RESID 206 (D): HA 4.815 4.815 4.749 0.066 RESID 206 (D): C 175.551 175.551 176.621 -1.070 RESID 206 (D): CA 52.886 52.886 53.809 -0.923 RESID 206 (D): CB 42.347 42.347 41.354 0.993 RESID 207 (F): N 119.579 119.579 113.988 5.591 RESID 207 (F): HA 4.032 4.032 4.328 -0.296 RESID 207 (F): C 174.703 174.703 174.408 0.295 RESID 207 (F): CA 60.171 60.171 57.388 2.783 RESID 207 (F): CB 40.892 40.892 36.512 4.380 RESID 208 (T): N 116.552 116.552 119.853 -3.301 RESID 208 (T): HA 4.891 4.891 4.079 0.812 RESID 208 (T): C 173.413 173.413 174.021 -0.608 RESID 208 (T): CA 57.953 57.953 62.787 -4.834 RESID 208 (T): CB 70.342 70.342 68.687 1.655 RESID 209 (P): HA 4.251 4.251 4.307 -0.056 RESID 209 (P): C 177.241 177.241 178.337 -1.096 RESID 209 (P): CA 65.267 65.267 64.512 0.755 RESID 209 (P): CB 32.154 32.154 31.747 0.407 RESID 210 (E): N 115.808 115.808 119.578 -3.770 RESID 210 (E): HA 3.852 3.852 4.148 -0.296 RESID 210 (E): C 179.293 179.293 179.025 0.268 RESID 210 (E): CA 61.174 61.174 58.805 2.369 RESID 210 (E): CB 28.343 28.343 28.938 -0.595 RESID 211 (L): N 117.946 117.946 121.058 -3.112 RESID 211 (L): HA 3.848 3.848 4.139 -0.291 RESID 211 (L): C 178.109 178.109 178.438 -0.329 RESID 211 (L): CA 57.588 57.588 57.333 0.255 RESID 211 (L): CB 41.805 41.805 41.741 0.064 RESID 212 (G): N 106.403 106.403 106.487 -0.084 RESID 212 (G): C 174.564 174.564 175.797 -1.233 RESID 212 (G): CA 48.868 48.868 47.041 1.827 RESID 213 (R): N 118.309 118.309 122.255 -3.946 RESID 213 (R): HA 2.890 2.890 4.120 -1.230 RESID 213 (R): C 179.327 179.327 178.451 0.876 RESID 213 (R): CA 59.772 59.772 59.166 0.606 RESID 213 (R): CB 29.460 29.460 30.280 -0.820 RESID 214 (W): N 118.741 118.741 120.942 -2.201 RESID 214 (W): HA 3.958 3.958 4.462 -0.504 RESID 214 (W): C 178.237 178.237 178.099 0.138 RESID 214 (W): CA 62.810 62.810 60.803 2.007 RESID 214 (W): CB 30.051 30.051 29.670 0.381 RESID 215 (L): N 117.952 117.952 121.089 -3.137 RESID 215 (L): HA 4.011 4.011 3.812 0.199 RESID 215 (L): C 178.146 178.146 178.171 -0.025 RESID 215 (L): CA 58.689 58.689 58.127 0.562 RESID 215 (L): CB 42.080 42.080 41.770 0.310 RESID 216 (Y): N 117.989 117.989 117.680 0.309 RESID 216 (Y): HA 3.802 3.802 4.000 -0.198 RESID 216 (Y): C 176.129 176.129 177.291 -1.162 RESID 216 (Y): CA 62.616 62.616 62.095 0.521 RESID 216 (Y): CB 40.457 40.457 37.635 2.822 RESID 217 (A): N 119.701 119.701 121.559 -1.858 RESID 217 (A): HA 3.903 3.903 3.876 0.027 RESID 217 (A): C 179.065 179.065 179.114 -0.049 RESID 217 (A): CA 55.265 55.265 54.385 0.880 RESID 217 (A): CB 20.303 20.303 17.603 2.700 RESID 218 (L): N 116.571 116.571 119.375 -2.804 RESID 218 (L): HA 4.018 4.018 3.745 0.273 RESID 218 (L): C 179.727 179.727 179.237 0.490 RESID 218 (L): CA 58.455 58.455 57.922 0.533 RESID 218 (L): CB 41.090 41.090 41.940 -0.850 RESID 219 (L): N 117.767 117.767 119.523 -1.756 RESID 219 (L): HA 4.033 4.033 3.966 0.067 RESID 219 (L): C 179.957 179.957 179.044 0.913 RESID 219 (L): CA 58.289 58.289 57.932 0.357 RESID 219 (L): CB 41.198 41.198 41.115 0.083 RESID 220 (A): N 120.157 120.157 119.908 0.249 RESID 220 (A): HA 3.634 3.634 4.052 -0.418 RESID 220 (A): C 177.257 177.257 177.578 -0.321 RESID 220 (A): CA 54.629 54.629 54.169 0.461 RESID 220 (A): CB 17.526 17.526 17.947 -0.421 RESID 221 (C): N 112.095 112.095 114.682 -2.587 RESID 221 (C): HA 4.215 4.215 4.348 -0.133 RESID 221 (C): C 175.443 175.443 174.244 1.199 RESID 221 (C): CA 60.730 60.730 58.732 1.998 RESID 221 (C): CB 29.176 29.176 28.637 0.539 RESID 222 (L): N 123.837 123.837 123.156 0.681 RESID 222 (L): HA 4.443 4.443 4.339 0.104 RESID 222 (L): C 176.700 176.700 176.866 -0.166 RESID 222 (L): CA 55.541 55.541 55.481 0.060 RESID 222 (L): CB 43.127 43.127 41.949 1.178 RESID 223 (E): N 127.156 127.156 124.959 2.197 RESID 223 (E): HA 4.287 4.287 4.324 -0.037 RESID 223 (E): C 175.048 175.048 177.140 -2.092 RESID 223 (E): CA 56.599 56.599 56.922 -0.323 RESID 223 (E): CB 30.868 30.868 30.586 0.282 RESID 224 (K): N 119.284 119.284 119.568 -0.284 RESID 224 (K): HA 4.442 4.442 4.571 -0.129 RESID 224 (K): C 175.151 175.151 175.140 0.011 RESID 224 (K): CA 54.211 54.211 56.722 -2.511 RESID 224 (K): CB 33.633 33.633 32.002 1.631 RESID 225 (P): HA 4.512 4.512 4.462 0.050 RESID 225 (P): C 175.713 175.713 175.638 0.075 RESID 225 (P): CA 61.820 61.820 62.799 -0.979 RESID 225 (P): CB 34.313 34.313 32.386 1.927 RESID 226 (L): N 122.647 122.647 124.275 -1.628 RESID 226 (L): HA 4.365 4.365 4.667 -0.302 RESID 226 (L): C 178.558 178.558 176.333 2.225 RESID 226 (L): CA 55.079 55.079 54.183 0.896 RESID 226 (L): CB 42.583 42.583 43.633 -1.050 RESID 227 (L): N 125.533 125.533 127.566 -2.033 RESID 227 (L): HA 4.563 4.563 4.880 -0.317 RESID 227 (L): C 176.406 176.406 176.727 -0.321 RESID 227 (L): CA 53.812 53.812 52.421 1.391 RESID 227 (L): CB 40.202 40.202 42.088 -1.886 RESID 228 (P): HA 4.295 4.295 4.228 0.067 RESID 228 (P): C 179.449 179.449 178.590 0.859 RESID 228 (P): CA 66.350 66.350 65.594 0.756 RESID 228 (P): CB 31.957 31.957 31.939 0.017 RESID 229 (E): N 116.897 116.897 117.947 -1.050 RESID 229 (E): HA 4.121 4.121 4.059 0.062 RESID 229 (E): C 178.771 178.771 178.634 0.137 RESID 229 (E): CA 59.886 59.886 59.746 0.140 RESID 229 (E): CB 28.516 28.516 29.001 -0.485 RESID 230 (A): N 121.490 121.490 122.864 -1.374 RESID 230 (A): HA 4.063 4.063 4.063 -0.000 RESID 230 (A): C 178.464 178.464 179.588 -1.124 RESID 230 (A): CA 54.786 54.786 55.301 -0.515 RESID 230 (A): CB 19.294 19.294 18.227 1.067 RESID 231 (H): N 118.035 118.035 117.177 0.858 RESID 231 (H): HA 4.003 4.003 4.408 -0.405 RESID 231 (H): C 176.548 176.548 178.148 -1.600 RESID 231 (H): CA 60.035 60.035 59.393 0.642 RESID 231 (H): CB 30.636 30.636 29.889 0.747 RESID 232 (S): N 111.430 111.430 116.287 -4.857 RESID 232 (S): HA 4.055 4.055 4.217 -0.162 RESID 232 (S): C 177.604 177.604 176.993 0.611 RESID 232 (S): CA 61.562 61.562 62.302 -0.740 RESID 232 (S): CB 62.659 62.659 63.021 -0.362 RESID 233 (L): N 121.487 121.487 121.436 0.051 RESID 233 (L): HA 4.124 4.124 4.078 0.046 RESID 233 (L): C 179.954 179.954 178.795 1.159 RESID 233 (L): CA 57.882 57.882 57.924 -0.042 RESID 233 (L): CB 42.690 42.690 41.834 0.856 RESID 234 (I): N 113.730 113.730 115.640 -1.910 RESID 234 (I): HA 4.022 4.022 3.475 0.547 RESID 234 (I): C 177.628 177.628 177.647 -0.019 RESID 234 (I): CA 65.837 65.837 64.557 1.280 RESID 234 (I): CB 36.769 36.769 36.935 -0.166 RESID 235 (R): N 121.994 121.994 119.961 2.033 RESID 235 (R): HA 3.812 3.812 3.923 -0.111 RESID 235 (R): C 178.236 178.236 178.721 -0.485 RESID 235 (R): CA 60.358 60.358 59.863 0.495 RESID 236 (Q): N 119.391 119.391 117.250 2.141 RESID 236 (Q): HA 4.035 4.035 4.058 -0.023 RESID 236 (Q): C 178.759 178.759 178.806 -0.047 RESID 236 (Q): CA 58.802 58.802 58.945 -0.143 RESID 236 (Q): CB 28.119 28.119 28.428 -0.309 RESID 237 (L): N 121.178 121.178 116.694 4.484 RESID 237 (L): HA 4.347 4.347 4.181 0.166 RESID 237 (L): C 179.032 179.032 178.970 0.062 RESID 237 (L): CA 58.030 58.030 57.703 0.327 RESID 237 (L): CB 42.065 42.065 40.707 1.358 RESID 238 (A): N 121.754 121.754 122.369 -0.615 RESID 238 (A): HA 3.951 3.951 4.045 -0.094 RESID 238 (A): C 179.520 179.520 179.460 0.060 RESID 238 (A): CA 55.894 55.894 54.709 1.185 RESID 238 (A): CB 18.162 18.162 18.324 -0.162 RESID 239 (R): N 118.120 118.120 116.755 1.365 RESID 239 (R): HA 4.010 4.010 4.100 -0.090 RESID 239 (R): C 179.055 179.055 178.666 0.389 RESID 239 (R): CA 59.883 59.883 58.954 0.929 RESID 239 (R): CB 29.546 29.546 30.171 -0.625 RESID 240 (R): N 121.372 121.372 119.693 1.679 RESID 240 (R): C 178.491 178.491 178.467 0.024 RESID 240 (R): CA 57.808 57.808 59.207 -1.399 RESID 241 (C): N 116.184 116.184 117.458 -1.274 RESID 241 (C): HA 4.178 4.178 4.183 -0.005 RESID 241 (C): C 176.551 176.551 176.625 -0.074 RESID 241 (C): CA 64.845 64.845 63.596 1.249 RESID 241 (C): CB 27.364 27.364 26.890 0.474 RESID 242 (S): N 114.697 114.697 115.291 -0.594 RESID 242 (S): HA 3.986 3.986 4.090 -0.104 RESID 242 (S): CA 62.000 62.000 61.886 0.114 RESID 242 (S): CB 62.769 62.769 62.888 -0.119 RESID 243 (E): N 122.380 122.380 121.516 0.864 RESID 243 (E): HA 4.023 4.023 4.058 -0.035 RESID 243 (E): C 179.484 179.484 178.769 0.715 RESID 243 (E): CA 59.394 59.394 59.116 0.278 RESID 243 (E): CB 30.009 30.009 29.595 0.414 RESID 244 (V): N 118.336 118.336 118.941 -0.605 RESID 244 (V): HA 3.723 3.723 3.665 0.058 RESID 244 (V): C 178.304 178.304 177.856 0.448 RESID 244 (V): CA 65.967 65.967 66.587 -0.620 RESID 244 (V): CB 31.601 31.601 31.018 0.583 RESID 245 (R): N 120.212 120.212 118.111 2.101 RESID 245 (R): HA 3.728 3.728 4.033 -0.305 RESID 245 (R): C 177.255 177.255 178.020 -0.765 RESID 245 (R): CA 59.586 59.586 58.000 1.586 RESID 245 (R): CB 30.794 30.794 29.446 1.348 RESID 246 (L): N 116.383 116.383 118.005 -1.622 RESID 246 (L): HA 4.189 4.189 4.096 0.093 RESID 246 (L): C 178.279 178.279 178.707 -0.428 RESID 246 (L): CA 56.764 56.764 57.156 -0.392 RESID 246 (L): CB 42.330 42.330 41.664 0.666 RESID 247 (L): N 117.433 117.433 116.619 0.814 RESID 247 (L): HA 4.339 4.339 4.125 0.214 RESID 247 (L): C 177.930 177.930 177.843 0.087 RESID 247 (L): CA 55.024 55.024 56.230 -1.206 RESID 247 (L): CB 42.254 42.254 42.248 0.006 RESID 248 (V): N 118.009 118.009 118.684 -0.675 RESID 248 (V): HA 4.007 4.007 3.792 0.215 RESID 248 (V): C 176.093 176.093 175.910 0.183 RESID 248 (V): CA 62.753 62.753 63.921 -1.168 RESID 248 (V): CB 32.142 32.142 32.178 -0.037 RESID 249 (D): N 123.889 123.889 124.213 -0.324 RESID 249 (D): HA 4.639 4.639 4.682 -0.043 RESID 249 (D): C 176.171 176.171 175.920 0.251 RESID 249 (D): CA 55.031 55.031 54.732 0.299 RESID 249 (D): CB 42.089 42.089 41.499 0.590 RESID 250 (S): N 113.509 113.509 113.527 -0.018 RESID 250 (S): HA 4.592 4.592 4.641 -0.049 RESID 250 (S): C 174.673 174.673 175.012 -0.339 RESID 250 (S): CA 57.626 57.626 56.794 0.833 RESID 250 (S): CB 64.536 64.536 64.372 0.164 RESID 251 (K): N 123.089 123.089 125.633 -2.544 RESID 251 (K): HA 4.065 4.065 4.228 -0.163 RESID 251 (K): C 175.837 175.837 176.885 -1.048 RESID 251 (K): CA 57.490 57.490 58.385 -0.895 RESID 251 (K): CB 32.100 32.100 32.019 0.081 RESID 252 (D): N 117.431 117.431 119.013 -1.582 RESID 252 (D): HA 4.624 4.624 4.719 -0.095 RESID 252 (D): C 175.468 175.468 176.448 -0.980 RESID 252 (D): CA 54.110 54.110 55.103 -0.993 RESID 252 (D): CB 41.098 41.098 40.945 0.153 RESID 253 (D): N 122.247 122.247 119.283 2.964 RESID 253 (D): HA 4.452 4.452 4.232 0.220 RESID 253 (D): CA 55.120 55.120 57.152 -2.032 RESID 253 (D): CB 43.601 43.601 41.040 2.561 RESID 254 (E): N 126.031 126.031 115.678 10.353 RESID 254 (E): CA 58.628 58.628 56.938 1.690 RESID 254 (E): CB 29.695 29.695 30.312 -0.617 RESID 255 (R): N 119.113 119.113 119.257 -0.144 RESID 255 (R): HA 4.187 4.187 4.592 -0.405 RESID 255 (R): C 177.334 177.334 177.852 -0.518 RESID 255 (R): CA 58.540 58.540 57.736 0.804 RESID 256 (V): N 116.595 116.595 122.350 -5.755 RESID 256 (V): HA 3.325 3.325 3.873 -0.548 RESID 256 (V): CA 69.497 69.497 68.474 1.023 RESID 256 (V): CB 29.501 29.501 29.709 -0.208 RESID 257 (P): HA 3.578 3.578 4.201 -0.623 RESID 257 (P): C 177.704 177.704 178.359 -0.655 RESID 257 (P): CA 66.171 66.171 66.740 -0.569 RESID 257 (P): CB 31.669 31.669 30.669 1.000 RESID 258 (A): N 117.252 117.252 119.350 -2.098 RESID 258 (A): HA 3.950 3.950 4.090 -0.140 RESID 258 (A): C 179.046 179.046 180.006 -0.960 RESID 258 (A): CA 55.122 55.122 55.118 0.004 RESID 258 (A): CB 21.015 21.015 18.102 2.913 RESID 259 (L): N 117.741 117.741 120.334 -2.593 RESID 259 (L): HA 3.759 3.759 4.025 -0.266 RESID 259 (L): C 178.676 178.676 178.787 -0.111 RESID 259 (L): CA 58.027 58.027 58.162 -0.135 RESID 259 (L): CB 41.256 41.256 41.679 -0.423 RESID 260 (N): N 116.085 116.085 117.468 -1.383 RESID 260 (N): HA 4.182 4.182 4.371 -0.189 RESID 260 (N): C 178.872 178.872 177.620 1.252 RESID 260 (N): CA 55.750 55.750 56.551 -0.801 RESID 260 (N): CB 37.615 37.615 38.953 -1.338 RESID 261 (L): N 122.547 122.547 121.715 0.832 RESID 261 (L): HA 4.163 4.163 4.074 0.089 RESID 261 (L): C 176.074 176.074 178.148 -2.074 RESID 261 (L): CA 54.422 54.422 57.630 -3.208 RESID 261 (L): CB 41.084 41.084 42.246 -1.162 RESID 262 (L): N 118.924 118.924 119.291 -0.367 RESID 262 (L): HA 3.913 3.913 3.994 -0.081 RESID 262 (L): C 178.947 178.947 178.792 0.155 RESID 262 (L): CA 58.994 58.994 57.446 1.548 RESID 262 (L): CB 42.038 42.038 41.019 1.019 RESID 263 (I): N 117.776 117.776 118.397 -0.621 RESID 263 (I): HA 3.429 3.429 3.791 -0.362 RESID 263 (I): C 178.496 178.496 177.744 0.752 RESID 263 (I): CA 66.981 66.981 63.325 3.656 RESID 263 (I): CB 39.130 39.130 36.303 2.826 RESID 264 (C): N 121.278 121.278 120.058 1.220 RESID 264 (C): HA 4.395 4.395 4.030 0.365 RESID 264 (C): C 176.124 176.124 176.927 -0.803 RESID 264 (C): CA 61.571 61.571 62.976 -1.405 RESID 264 (C): CB 25.955 25.955 27.360 -1.405 RESID 265 (L): N 118.506 118.506 120.828 -2.322 RESID 265 (L): HA 3.963 3.963 3.911 0.052 RESID 265 (L): C 180.274 180.274 178.745 1.529 RESID 265 (L): CA 58.427 58.427 57.801 0.626 RESID 265 (L): CB 40.785 40.785 41.909 -1.124 RESID 266 (V): N 118.351 118.351 118.876 -0.525 RESID 266 (V): HA 3.813 3.813 3.755 0.058 RESID 266 (V): CA 68.205 68.205 66.948 1.257 RESID 266 (V): CB 32.256 32.256 30.809 1.447 RESID 267 (S): N 112.360 112.360 115.002 -2.642 RESID 267 (S): HA 4.051 4.051 4.321 -0.270 RESID 267 (S): C 175.589 175.589 176.551 -0.962 RESID 267 (S): CA 60.618 60.618 62.057 -1.439 RESID 267 (S): CB 63.778 63.778 62.851 0.927 RESID 268 (R): N 116.867 116.867 120.221 -3.354 RESID 268 (R): HA 4.580 4.580 4.231 0.349 RESID 268 (R): C 177.681 177.681 178.640 -0.959 RESID 268 (R): CA 56.455 56.455 58.416 -1.961 RESID 268 (R): CB 31.050 31.050 30.473 0.577 RESID 269 (Y): N 119.113 119.113 120.012 -0.899 RESID 269 (Y): HA 4.297 4.297 4.086 0.211 RESID 269 (Y): C 175.992 175.992 176.808 -0.816 RESID 269 (Y): CA 61.927 61.927 61.157 0.770 RESID 269 (Y): CB 39.007 39.007 38.732 0.275 RESID 270 (F): N 113.253 113.253 115.405 -2.152 RESID 270 (F): HA 4.473 4.473 4.419 0.054 RESID 270 (F): C 175.642 175.642 174.964 0.678 RESID 270 (F): CA 59.203 59.203 59.703 -0.500 RESID 270 (F): CB 38.372 38.372 39.670 -1.298 RESID 271 (D): N 112.615 112.615 115.213 -2.598 RESID 271 (D): HA 4.346 4.346 4.258 0.088 RESID 271 (D): C 175.421 175.421 176.493 -1.072 RESID 271 (D): CA 56.329 56.329 55.194 1.135 RESID 271 (D): CB 39.489 39.489 39.078 0.410 RESID 272 (Q): N 118.604 118.604 120.956 -2.352 RESID 272 (Q): HA 4.756 4.756 4.137 0.619 RESID 272 (Q): C 176.580 176.580 177.000 -0.420 RESID 272 (Q): CA 52.056 52.056 55.882 -3.826 RESID 272 (Q): CB 26.224 26.224 27.814 -1.590 RESID 273 (R): N 120.769 120.769 123.840 -3.071 RESID 273 (R): HA 3.877 3.877 4.093 -0.216 RESID 273 (R): C 177.294 177.294 177.088 0.206 RESID 273 (R): CA 59.150 59.150 57.943 1.207 RESID 273 (R): CB 30.249 30.249 29.940 0.309 RESID 274 (D): N 116.531 116.531 118.928 -2.397 RESID 274 (D): HA 4.394 4.394 4.455 -0.061 RESID 274 (D): C 176.287 176.287 177.303 -1.016 RESID 274 (D): CA 55.013 55.013 56.591 -1.578 RESID 274 (D): CB 38.743 38.743 40.735 -1.992 RESID 275 (L): N 119.449 119.449 118.129 1.320 RESID 275 (L): HA 4.422 4.422 4.525 -0.103 RESID 275 (L): C 175.775 175.775 177.062 -1.287 RESID 275 (L): CA 53.986 53.986 54.055 -0.069 RESID 275 (L): CB 41.189 41.189 43.110 -1.921 RESID 276 (A): N 120.138 120.138 120.973 -0.835 RESID 276 (A): HA 4.193 4.193 3.976 0.217 RESID 276 (A): C 178.151 178.151 177.320 0.831 RESID 276 (A): CA 52.193 52.193 54.349 -2.156 RESID 276 (A): CB 19.789 19.789 18.993 0.796 RESID 277 (D): N 120.481 120.481 115.135 5.346 RESID 277 (D): HA 4.675 4.675 4.204 0.471 RESID 277 (D): C 175.832 175.832 176.393 -0.561 RESID 277 (D): CA 54.497 54.497 56.534 -2.037 RESID 277 (D): CB 41.128 41.128 39.154 1.974 RESID 278 (E): N 125.411 125.411 123.094 2.317 RESID 278 (E): HA 4.724 4.724 4.380 0.344 RESID 278 (E): C 174.468 174.468 175.630 -1.162 RESID 278 (E): CA 53.412 53.412 55.009 -1.597 RESID 278 (E): CB 30.265 30.265 29.760 0.505 RESID 279 (P): HA 4.401 4.401 4.421 -0.020 RESID 279 (P): C 176.774 176.774 176.741 0.033 RESID 279 (P): CA 63.222 63.222 64.456 -1.234 RESID 279 (P): CB 32.237 32.237 32.442 -0.205 RESID 280 (S): N 115.767 115.767 110.209 5.558 RESID 280 (S): HA 4.400 4.400 4.621 -0.221 RESID 280 (S): C 174.367 174.367 173.769 0.598 RESID 280 (S): CA 58.311 58.311 57.924 0.387 RESID 280 (S): CB 63.731 63.731 63.454 0.277 RESID 281 (L): N 123.948 123.948 119.702 4.246 RESID 281 (L): HA 4.376 4.376 3.917 0.459 RESID 281 (L): C 176.913 176.913 176.484 0.429 RESID 281 (L): CA 55.022 55.022 55.789 -0.767 RESID 281 (L): CB 42.499 42.499 40.028 2.471 RESID 282 (E): N 121.552 121.552 114.407 7.145 RESID 282 (E): HA 4.247 4.247 4.051 0.196 RESID 282 (E): C 174.914 174.914 176.609 -1.695 RESID 282 (E): CA 56.369 56.369 58.771 -2.402 RESID 282 (E): CB 30.657 30.657 28.074 2.583 N HA C CA CB H RESID 97 (S): 0.522 0.003 -0.829 -4.452 0.961 ----- RESID 98 (P): ----- 0.171 1.399 -0.023 2.607 ----- RESID 99 (T): -2.638 0.016 0.473 0.841 2.270 ----- RESID 100 (L): 1.681 0.084 0.675 0.776 -0.094 ----- RESID 101 (Q): -0.129 0.033 0.007 1.426 0.424 ----- RESID 102 (W): -1.072 -0.210 0.545 2.267 0.023 ----- RESID 103 (Q): -0.562 0.144 -0.730 1.598 -0.603 ----- RESID 104 (Q): -1.036 0.015 1.813 -0.073 -0.366 ----- RESID 105 (Q): 2.050 0.226 0.888 0.089 0.563 ----- RESID 106 (Q): -1.117 -0.171 1.764 -1.010 -2.632 ----- RESID 107 (V): 1.787 -0.190 -0.311 1.811 -0.015 ----- RESID 108 (A): 0.889 0.324 1.801 -0.349 -0.393 ----- RESID 109 (Q): 0.308 0.066 0.303 0.448 -0.147 ----- RESID 110 (F): -0.901 0.294 -0.489 -0.848 0.792 ----- RESID 111 (S): -0.020 -0.513 0.466 0.607 -0.342 ----- RESID 112 (T): -0.836 -0.410 -0.486 1.040 -0.177 ----- RESID 113 (V): 3.337 0.158 0.951 0.757 0.538 ----- RESID 114 (R): 0.164 -0.365 0.596 0.315 0.622 ----- RESID 115 (Q): 1.496 0.090 0.557 0.374 0.103 ----- RESID 116 (N): 1.872 0.039 0.483 -0.112 -1.169 ----- RESID 117 (V): 4.652 -0.224 1.135 1.330 -0.230 ----- RESID 118 (N): -0.746 -0.154 0.279 0.729 0.235 ----- RESID 119 (K): -1.133 0.081 -0.136 -0.232 1.014 ----- RESID 120 (H): -3.553 0.191 -1.359 -0.632 1.500 ----- RESID 121 (R): 0.484 0.162 -0.356 0.604 0.206 ----- RESID 122 (S): -1.426 -0.146 0.224 0.322 -0.760 ----- RESID 123 (H): 0.638 -0.241 -0.017 0.456 -0.258 ----- RESID 124 (W): -0.556 0.429 -0.413 1.353 0.373 ----- RESID 125 (K): -0.912 0.023 -0.656 -0.174 0.330 ----- RESID 126 (S): -2.081 -0.076 -0.119 -0.738 0.269 ----- RESID 127 (Q): 0.733 -0.514 1.092 -0.138 -1.076 ----- RESID 128 (Q): 6.921 -0.421 0.434 1.577 -1.871 ----- RESID 129 (L): 6.399 0.738 -0.276 -3.707 2.399 ----- RESID 130 (D): 3.361 0.335 -0.343 -1.463 1.220 ----- RESID 131 (S): 4.569 0.245 0.394 -0.042 -0.429 ----- RESID 132 (N): 5.882 0.039 -0.664 0.811 -1.787 ----- RESID 133 (V): 3.376 0.462 0.137 -1.427 1.921 ----- RESID 134 (T): 6.681 -0.119 0.383 -1.074 0.401 ----- RESID 135 (M): 1.274 -1.020 -2.162 1.432 -1.568 ----- RESID 136 (P): ----- -0.215 -0.673 -0.834 0.534 ----- RESID 137 (K): 0.791 0.135 1.782 -0.363 -0.555 ----- RESID 138 (S): -0.108 0.250 0.745 2.288 0.149 ----- RESID 139 (E): -0.561 0.182 -0.793 0.455 0.061 ----- RESID 140 (D): 0.933 -0.204 -2.627 -0.207 -1.434 ----- RESID 141 (E): 6.043 -1.446 -0.571 -1.047 0.193 ----- RESID 142 (E): -3.128 -0.058 0.458 0.475 0.028 ----- RESID 143 (G): 1.521 ----- 1.803 0.777 ----- ----- RESID 144 (W): -0.124 -0.348 -0.138 1.425 0.780 ----- RESID 145 (K): -0.176 -0.521 -0.977 1.773 0.296 ----- RESID 146 (K): -2.504 -0.324 1.046 0.583 0.399 ----- RESID 147 (F): 2.375 -0.088 -2.209 1.794 1.372 ----- RESID 148 (C): -5.037 0.070 -1.473 -0.864 -0.157 ----- RESID 149 (L): -5.376 0.039 -0.102 -0.364 0.254 ----- RESID 150 (G): -1.485 ----- -1.212 -1.362 ----- ----- RESID 151 (E): -0.872 ----- ----- ----- ----- ----- RESID 152 (K): ----- 0.174 0.382 -0.727 -0.176 ----- RESID 153 (L): 2.624 0.335 0.355 -0.803 0.413 ----- RESID 154 (C): 0.400 0.147 -1.267 2.234 -0.783 ----- RESID 155 (A): 1.165 -0.053 1.372 -0.059 1.157 ----- RESID 156 (D): 0.390 0.061 -0.023 -0.168 -0.030 ----- RESID 157 (G): -0.715 ----- -0.735 -0.542 ----- ----- RESID 158 (A): 3.182 0.399 1.344 -0.680 1.623 ----- RESID 159 (V): 1.645 -0.114 1.457 0.224 1.157 ----- RESID 160 (G): 1.179 ----- -1.811 -1.428 ----- ----- RESID 161 (P): ----- -0.009 0.771 -1.119 0.666 ----- RESID 162 (A): 8.589 -0.131 1.821 0.096 -0.277 ----- RESID 163 (T): -1.329 -0.083 0.307 -1.020 0.769 ----- RESID 164 (N): -2.417 -0.049 0.184 0.701 2.054 ----- RESID 165 (E): -1.640 -0.029 0.568 -0.030 1.760 ----- RESID 166 (S): 3.445 0.118 0.058 -0.886 -0.209 ----- RESID 167 (P): ----- 0.175 0.096 -1.368 -0.122 ----- RESID 168 (G): 6.120 ----- -1.293 -0.400 ----- ----- RESID 169 (I): 0.405 -0.375 0.116 -0.481 -1.195 ----- RESID 170 (D): 7.886 0.140 0.600 -1.941 1.252 ----- RESID 171 (Y): 1.305 -0.146 -0.888 -1.478 -0.860 ----- RESID 172 (V): -0.197 0.032 ----- -0.179 0.031 ----- RESID 173 (Q): 1.883 -0.185 ----- 1.627 1.119 ----- RESID 174 (I): -3.876 0.123 -0.825 1.565 0.386 ----- RESID 175 (G): 2.230 ----- -1.383 -1.236 ----- ----- RESID 176 (F): -0.456 -0.700 2.919 ----- -0.516 ----- RESID 178 (P): ----- ----- -1.491 -1.645 -6.131 ----- RESID 179 (L): 2.363 -0.670 0.734 0.751 -4.620 ----- RESID 180 (L): 9.507 -0.128 ----- 0.961 -1.322 ----- RESID 181 (S): ----- ----- -1.246 0.186 0.826 ----- RESID 182 (I): -2.188 0.485 0.095 -0.067 1.812 ----- RESID 183 (V): -7.436 0.586 2.257 -0.965 -0.135 ----- RESID 184 (S): 2.429 -0.029 -1.595 1.519 0.165 ----- RESID 185 (R): -3.712 -0.054 -0.678 0.038 0.596 ----- RESID 186 (M): 0.225 -0.116 -0.126 0.434 1.830 ----- RESID 187 (N): 2.500 0.016 -1.716 -2.143 -2.284 ----- RESID 188 (Q): -5.565 -0.204 0.934 0.432 -0.439 ----- RESID 189 (A): 2.251 -0.166 0.727 0.413 -0.463 ----- RESID 190 (T): 1.662 -0.223 -2.004 1.383 -0.495 ----- RESID 191 (V): 1.482 -0.630 -0.445 1.208 0.226 ----- RESID 192 (T): -2.386 -0.639 -0.810 0.510 -0.269 ----- RESID 193 (S): 0.641 -0.532 -3.424 1.150 5.029 ----- RESID 194 (V): -2.896 -0.868 0.436 0.190 -1.843 ----- RESID 195 (L): 1.425 -0.197 0.433 0.962 -0.118 ----- RESID 196 (E): 3.403 0.321 -0.206 0.942 -1.215 ----- RESID 197 (Y): -0.321 0.384 2.192 -3.870 -1.933 ----- RESID 198 (L): 0.127 0.416 0.630 -0.341 -0.153 ----- RESID 199 (S): 1.627 0.176 0.535 1.419 0.089 ----- RESID 200 (N): 1.843 0.074 1.651 0.382 -1.223 ----- RESID 201 (W): 1.994 0.088 1.266 1.419 -0.191 ----- RESID 202 (F): -0.097 0.476 0.332 -4.701 -4.423 ----- RESID 203 (G): -2.577 ----- 0.769 2.119 ----- ----- RESID 204 (E): -3.255 -0.092 0.664 -0.400 0.759 ----- RESID 205 (R): 0.284 0.131 0.082 -2.097 -0.391 ----- RESID 206 (D): -4.375 0.066 -1.070 -0.923 0.993 ----- RESID 207 (F): 5.591 -0.296 0.295 2.783 4.380 ----- RESID 208 (T): -3.301 0.812 -0.608 -4.834 1.655 ----- RESID 209 (P): ----- -0.056 -1.096 0.755 0.407 ----- RESID 210 (E): -3.770 -0.296 0.268 2.369 -0.595 ----- RESID 211 (L): -3.112 -0.291 -0.329 0.255 0.064 ----- RESID 212 (G): -0.084 ----- -1.233 1.827 ----- ----- RESID 213 (R): -3.946 -1.230 0.876 0.606 -0.820 ----- RESID 214 (W): -2.201 -0.504 0.138 2.007 0.381 ----- RESID 215 (L): -3.137 0.199 -0.025 0.562 0.310 ----- RESID 216 (Y): 0.309 -0.198 -1.162 0.521 2.822 ----- RESID 217 (A): -1.858 0.027 -0.049 0.880 2.700 ----- RESID 218 (L): -2.804 0.273 0.490 0.533 -0.850 ----- RESID 219 (L): -1.756 0.067 0.913 0.357 0.083 ----- RESID 220 (A): 0.249 -0.418 -0.321 0.461 -0.421 ----- RESID 221 (C): -2.587 -0.133 1.199 1.998 0.539 ----- RESID 222 (L): 0.681 0.104 -0.166 0.060 1.178 ----- RESID 223 (E): 2.197 -0.037 -2.092 -0.323 0.282 ----- RESID 224 (K): -0.284 -0.129 0.011 -2.511 1.631 ----- RESID 225 (P): ----- 0.050 0.075 -0.979 1.927 ----- RESID 226 (L): -1.628 -0.302 2.225 0.896 -1.050 ----- RESID 227 (L): -2.033 -0.317 -0.321 1.391 -1.886 ----- RESID 228 (P): ----- 0.067 0.859 0.756 0.017 ----- RESID 229 (E): -1.050 0.062 0.137 0.140 -0.485 ----- RESID 230 (A): -1.374 -0.000 -1.124 -0.515 1.067 ----- RESID 231 (H): 0.858 -0.405 -1.600 0.642 0.747 ----- RESID 232 (S): -4.857 -0.162 0.611 -0.740 -0.362 ----- RESID 233 (L): 0.051 0.046 1.159 -0.042 0.856 ----- RESID 234 (I): -1.910 0.547 -0.019 1.280 -0.166 ----- RESID 235 (R): 2.033 -0.111 -0.485 0.495 ----- ----- RESID 236 (Q): 2.141 -0.023 -0.047 -0.143 -0.309 ----- RESID 237 (L): 4.484 0.166 0.062 0.327 1.358 ----- RESID 238 (A): -0.615 -0.094 0.060 1.185 -0.162 ----- RESID 239 (R): 1.365 -0.090 0.389 0.929 -0.625 ----- RESID 240 (R): 1.679 ----- 0.024 -1.399 ----- ----- RESID 241 (C): -1.274 -0.005 -0.074 1.249 0.474 ----- RESID 242 (S): -0.594 -0.104 ----- 0.114 -0.119 ----- RESID 243 (E): 0.864 -0.035 0.715 0.278 0.414 ----- RESID 244 (V): -0.605 0.058 0.448 -0.620 0.583 ----- RESID 245 (R): 2.101 -0.305 -0.765 1.586 1.348 ----- RESID 246 (L): -1.622 0.093 -0.428 -0.392 0.666 ----- RESID 247 (L): 0.814 0.214 0.087 -1.206 0.006 ----- RESID 248 (V): -0.675 0.215 0.183 -1.168 -0.037 ----- RESID 249 (D): -0.324 -0.043 0.251 0.299 0.590 ----- RESID 250 (S): -0.018 -0.049 -0.339 0.833 0.164 ----- RESID 251 (K): -2.544 -0.163 -1.048 -0.895 0.081 ----- RESID 252 (D): -1.582 -0.095 -0.980 -0.993 0.153 ----- RESID 253 (D): 2.964 0.220 ----- -2.032 2.561 ----- RESID 254 (E): 10.353 ----- ----- 1.690 -0.617 ----- RESID 255 (R): -0.144 -0.405 -0.518 0.804 ----- ----- RESID 256 (V): -5.755 -0.548 ----- 1.023 -0.208 ----- RESID 257 (P): ----- -0.623 -0.655 -0.569 1.000 ----- RESID 258 (A): -2.098 -0.140 -0.960 0.004 2.913 ----- RESID 259 (L): -2.593 -0.266 -0.111 -0.135 -0.423 ----- RESID 260 (N): -1.383 -0.189 1.252 -0.801 -1.338 ----- RESID 261 (L): 0.832 0.089 -2.074 -3.208 -1.162 ----- RESID 262 (L): -0.367 -0.081 0.155 1.548 1.019 ----- RESID 263 (I): -0.621 -0.362 0.752 3.656 2.826 ----- RESID 264 (C): 1.220 0.365 -0.803 -1.405 -1.405 ----- RESID 265 (L): -2.322 0.052 1.529 0.626 -1.124 ----- RESID 266 (V): -0.525 0.058 ----- 1.257 1.447 ----- RESID 267 (S): -2.642 -0.270 -0.962 -1.439 0.927 ----- RESID 268 (R): -3.354 0.349 -0.959 -1.961 0.577 ----- RESID 269 (Y): -0.899 0.211 -0.816 0.770 0.275 ----- RESID 270 (F): -2.152 0.054 0.678 -0.500 -1.298 ----- RESID 271 (D): -2.598 0.088 -1.072 1.135 0.410 ----- RESID 272 (Q): -2.352 0.619 -0.420 -3.826 -1.590 ----- RESID 273 (R): -3.071 -0.216 0.206 1.207 0.309 ----- RESID 274 (D): -2.397 -0.061 -1.016 -1.578 -1.992 ----- RESID 275 (L): 1.320 -0.103 -1.287 -0.069 -1.921 ----- RESID 276 (A): -0.835 0.217 0.831 -2.156 0.796 ----- RESID 277 (D): 5.346 0.471 -0.561 -2.037 1.974 ----- RESID 278 (E): 2.317 0.344 -1.162 -1.597 0.505 ----- RESID 279 (P): ----- -0.020 0.033 -1.234 -0.205 ----- RESID 280 (S): 5.558 -0.221 0.598 0.387 0.277 ----- RESID 281 (L): 4.246 0.459 0.429 -0.767 2.471 ----- RESID 282 (E): 7.145 0.196 -1.695 -2.402 2.583 ----- DATA CS_STAT_INFO N RMS: 2.977 ppm Count: 173 Average Difference: -0.246 +/- 2.976 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 181 Average Difference: 0.029 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 1.015 ppm Count: 177 Average Difference: 0.036 +/- 1.017 ppm DATA CS_STAT_INFO CA RMS: 1.384 ppm Count: 184 Average Difference: 0.015 +/- 1.387 ppm DATA CS_STAT_INFO CB RMS: 1.384 ppm Count: 174 Average Difference: -0.166 +/- 1.378 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 96 (Y): HA 4.500 4.500 4.374 0.126 RESID 96 (Y): C 175.185 175.185 177.524 -2.339 RESID 96 (Y): CA 57.577 57.577 60.009 -2.432 RESID 96 (Y): CB 38.975 38.975 39.077 -0.102 RESID 97 (S): N 117.165 117.165 114.865 2.300 RESID 97 (S): HA 4.445 4.445 4.359 0.086 RESID 97 (S): C 172.747 172.747 173.968 -1.221 RESID 97 (S): CA 56.428 56.428 60.796 -4.368 RESID 97 (S): CB 63.554 63.554 62.196 1.358 RESID 98 (P): HA 4.608 4.608 4.686 -0.078 RESID 98 (P): C 177.281 177.281 177.324 -0.043 RESID 98 (P): CA 62.243 62.243 62.579 -0.336 RESID 98 (P): CB 32.637 32.637 31.009 1.628 RESID 99 (T): N 113.440 113.440 115.853 -2.413 RESID 99 (T): HA 4.243 4.243 3.978 0.265 RESID 99 (T): C 175.850 175.850 175.656 0.194 RESID 99 (T): CA 61.853 61.853 64.747 -2.894 RESID 99 (T): CB 70.651 70.651 68.504 2.147 RESID 100 (L): N 122.812 122.812 119.404 3.408 RESID 100 (L): HA 4.096 4.096 4.140 -0.044 RESID 100 (L): C 179.152 179.152 178.371 0.781 RESID 100 (L): CA 58.127 58.127 57.783 0.344 RESID 100 (L): CB 41.270 41.270 40.865 0.405 RESID 101 (Q): N 117.908 117.908 119.697 -1.789 RESID 101 (Q): HA 4.126 4.126 4.289 -0.163 RESID 101 (Q): C 178.219 178.219 178.917 -0.698 RESID 101 (Q): CA 59.803 59.803 58.843 0.960 RESID 101 (Q): CB 28.137 28.137 28.557 -0.420 RESID 102 (W): N 121.784 121.784 119.803 1.981 RESID 102 (W): HA 4.155 4.155 4.492 -0.337 RESID 102 (W): C 178.685 178.685 178.883 -0.198 RESID 102 (W): CA 62.579 62.579 59.547 3.032 RESID 102 (W): CB 29.029 29.029 28.894 0.135 RESID 103 (Q): N 117.024 117.024 118.192 -1.168 RESID 103 (Q): HA 3.980 3.980 4.010 -0.030 RESID 103 (Q): C 178.050 178.050 178.381 -0.331 RESID 103 (Q): CA 60.048 60.048 58.711 1.337 RESID 103 (Q): CB 27.808 27.808 28.370 -0.562 RESID 104 (Q): N 117.440 117.440 119.075 -1.635 RESID 104 (Q): HA 3.918 3.918 3.958 -0.040 RESID 104 (Q): C 179.675 179.675 178.680 0.995 RESID 104 (Q): CA 59.003 59.003 58.969 0.033 RESID 104 (Q): CB 28.017 28.017 28.548 -0.531 RESID 105 (Q): N 120.643 120.643 117.044 3.599 RESID 105 (Q): HA 4.048 4.048 3.898 0.150 RESID 105 (Q): C 178.973 178.973 178.699 0.274 RESID 105 (Q): CA 58.756 58.756 58.950 -0.194 RESID 105 (Q): CB 27.881 27.881 27.965 -0.084 RESID 106 (Q): N 117.528 117.528 118.955 -1.427 RESID 106 (Q): HA 3.899 3.899 4.098 -0.199 RESID 106 (Q): C 180.383 180.383 178.521 1.862 RESID 106 (Q): CA 57.248 57.248 58.462 -1.214 RESID 106 (Q): CB 25.974 25.974 28.575 -2.601 RESID 107 (V): N 122.091 122.091 117.602 4.489 RESID 107 (V): HA 3.510 3.510 3.697 -0.187 RESID 107 (V): C 177.335 177.335 177.814 -0.479 RESID 107 (V): CA 67.461 67.461 65.692 1.769 RESID 107 (V): CB 31.668 31.668 31.339 0.329 RESID 108 (A): N 123.158 123.158 122.250 0.908 RESID 108 (A): HA 4.214 4.214 3.860 0.354 RESID 108 (A): C 181.095 181.095 179.460 1.635 RESID 108 (A): CA 55.399 55.399 55.515 -0.116 RESID 108 (A): CB 17.894 17.894 17.878 0.015 RESID 109 (Q): N 117.356 117.356 117.909 -0.553 RESID 109 (Q): HA 4.130 4.130 4.076 0.054 RESID 109 (Q): C 178.527 178.527 177.854 0.673 RESID 109 (Q): CA 58.554 58.554 58.639 -0.085 RESID 109 (Q): CB 28.292 28.292 28.673 -0.381 RESID 110 (F): N 121.228 121.228 120.193 1.035 RESID 110 (F): HA 4.414 4.414 4.124 0.290 RESID 110 (F): C 177.032 177.032 177.232 -0.200 RESID 110 (F): CA 60.296 60.296 61.044 -0.748 RESID 110 (F): CB 39.876 39.876 38.897 0.980 RESID 111 (S): N 113.322 113.322 114.017 -0.695 RESID 111 (S): HA 3.831 3.831 4.366 -0.535 RESID 111 (S): C 177.382 177.382 176.731 0.651 RESID 111 (S): CA 62.141 62.141 61.654 0.487 RESID 111 (S): CB 62.815 62.815 62.581 0.234 RESID 112 (T): N 118.330 118.330 119.826 -1.496 RESID 112 (T): HA 3.919 3.919 4.342 -0.423 RESID 112 (T): C 176.028 176.028 176.478 -0.450 RESID 112 (T): CA 66.668 66.668 66.053 0.615 RESID 112 (T): CB 68.590 68.590 68.844 -0.254 RESID 113 (V): N 124.537 124.537 120.793 3.744 RESID 113 (V): HA 3.634 3.634 3.523 0.111 RESID 113 (V): C 178.449 178.449 177.255 1.194 RESID 113 (V): CA 67.193 67.193 66.254 0.939 RESID 113 (V): CB 31.856 31.856 31.221 0.635 RESID 114 (R): N 118.481 118.481 117.816 0.665 RESID 114 (R): HA 3.533 3.533 3.788 -0.255 RESID 114 (R): C 179.350 179.350 178.441 0.909 RESID 114 (R): CA 60.002 60.002 58.989 1.013 RESID 114 (R): CB 30.391 30.391 29.063 1.328 RESID 115 (Q): N 119.179 119.179 118.225 0.954 RESID 115 (Q): HA 4.089 4.089 3.989 0.100 RESID 115 (Q): C 178.700 178.700 178.014 0.686 RESID 115 (Q): CA 58.828 58.828 58.328 0.500 RESID 115 (Q): CB 28.230 28.230 28.149 0.081 RESID 116 (N): N 120.054 120.054 118.101 1.953 RESID 116 (N): HA 4.334 4.334 4.312 0.022 RESID 116 (N): C 178.100 178.100 177.133 0.967 RESID 116 (N): CA 56.052 56.052 55.845 0.207 RESID 116 (N): CB 37.526 37.526 37.881 -0.355 RESID 117 (V): N 122.251 122.251 117.542 4.709 RESID 117 (V): HA 3.699 3.699 3.848 -0.149 RESID 117 (V): C 178.103 178.103 177.187 0.916 RESID 117 (V): CA 66.907 66.907 65.744 1.163 RESID 117 (V): CB 31.575 31.575 31.636 -0.061 RESID 118 (N): N 116.050 116.050 117.157 -1.107 RESID 118 (N): HA 4.434 4.434 4.530 -0.096 RESID 118 (N): C 178.086 178.086 177.008 1.078 RESID 118 (N): CA 56.501 56.501 55.857 0.644 RESID 118 (N): CB 38.954 38.954 38.552 0.402 RESID 119 (K): N 119.425 119.425 119.294 0.131 RESID 119 (K): HA 4.043 4.043 3.940 0.103 RESID 119 (K): C 178.586 178.586 179.205 -0.619 RESID 119 (K): CA 59.138 59.138 59.440 -0.302 RESID 119 (K): CB 32.884 32.884 32.146 0.738 RESID 120 (H): N 114.200 114.200 115.489 -1.289 RESID 120 (H): HA 5.122 5.122 4.722 0.400 RESID 120 (H): C 175.955 175.955 177.045 -1.090 RESID 120 (H): CA 56.461 56.461 57.264 -0.803 RESID 120 (H): CB 31.124 31.124 29.274 1.850 RESID 121 (R): N 122.648 122.648 120.382 2.266 RESID 121 (R): HA 4.262 4.262 4.164 0.098 RESID 121 (R): C 177.934 177.934 177.934 0.000 RESID 121 (R): CA 61.263 61.263 60.327 0.936 RESID 121 (R): CB 30.398 30.398 30.014 0.384 RESID 122 (S): N 112.283 112.283 113.626 -1.343 RESID 122 (S): HA 4.101 4.101 4.260 -0.159 RESID 122 (S): C 176.528 176.528 176.255 0.273 RESID 122 (S): CA 61.974 61.974 61.120 0.854 RESID 122 (S): CB 62.389 62.389 62.984 -0.595 RESID 123 (H): N 121.322 121.322 119.991 1.331 RESID 123 (H): HA 4.086 4.086 4.321 -0.235 RESID 123 (H): C 177.890 177.890 177.522 0.368 RESID 123 (H): CA 59.262 59.262 58.938 0.324 RESID 123 (H): CB 29.235 29.235 29.232 0.003 RESID 124 (W): N 120.217 120.217 121.075 -0.858 RESID 124 (W): HA 4.188 4.188 4.036 0.152 RESID 124 (W): C 178.275 178.275 178.454 -0.179 RESID 124 (W): CA 60.368 60.368 59.356 1.012 RESID 124 (W): CB 29.688 29.688 29.196 0.492 RESID 125 (K): N 117.737 117.737 118.781 -1.044 RESID 125 (K): HA 4.085 4.085 4.003 0.082 RESID 125 (K): C 176.317 176.317 177.601 -1.284 RESID 125 (K): CA 58.549 58.549 58.633 -0.084 RESID 125 (K): CB 32.244 32.244 31.818 0.426 RESID 126 (S): N 111.437 111.437 113.680 -2.243 RESID 126 (S): HA 4.404 4.404 4.380 0.024 RESID 126 (S): C 174.663 174.663 174.055 0.608 RESID 126 (S): CA 58.816 58.816 58.944 -0.128 RESID 126 (S): CB 64.064 64.064 63.699 0.365 RESID 127 (Q): N 121.065 121.065 118.554 2.511 RESID 127 (Q): HA 4.143 4.143 4.515 -0.372 RESID 127 (Q): C 175.675 175.675 174.083 1.592 RESID 127 (Q): CA 54.598 54.598 55.322 -0.724 RESID 127 (Q): CB 29.016 29.016 30.448 -1.432 RESID 128 (Q): N 122.790 122.790 122.018 0.772 RESID 128 (Q): HA 4.168 4.168 4.138 0.030 RESID 128 (Q): C 176.252 176.252 176.406 -0.154 RESID 128 (Q): CA 56.279 56.279 56.782 -0.503 RESID 128 (Q): CB 29.123 29.123 29.375 -0.252 RESID 129 (L): N 125.901 125.901 123.863 2.038 RESID 129 (L): HA 4.393 4.393 3.941 0.452 RESID 129 (L): C 177.327 177.327 175.994 1.333 RESID 129 (L): CA 54.367 54.367 56.264 -1.897 RESID 129 (L): CB 43.272 43.272 39.756 3.516 RESID 130 (D): N 123.337 123.337 119.580 3.757 RESID 130 (D): HA 4.527 4.527 4.968 -0.441 RESID 130 (D): C 177.425 177.425 176.782 0.643 RESID 130 (D): CA 55.088 55.088 54.287 0.801 RESID 130 (D): CB 41.968 41.968 42.819 -0.851 RESID 131 (S): N 117.891 117.891 116.348 1.543 RESID 131 (S): HA 4.202 4.202 4.202 -0.000 RESID 131 (S): C 174.632 174.632 174.443 0.189 RESID 131 (S): CA 60.465 60.465 61.440 -0.974 RESID 131 (S): CB 63.170 63.170 63.515 -0.345 RESID 132 (N): N 118.046 118.046 112.138 5.908 RESID 132 (N): HA 4.672 4.672 3.555 1.117 RESID 132 (N): C 174.753 174.753 172.959 1.794 RESID 132 (N): CA 53.673 53.673 52.040 1.633 RESID 132 (N): CB 38.334 38.334 38.612 -0.278 RESID 133 (V): N 121.404 121.404 121.360 0.044 RESID 133 (V): HA 3.787 3.787 4.507 -0.720 RESID 133 (V): C 174.893 174.893 174.429 0.464 RESID 133 (V): CA 62.549 62.549 60.920 1.629 RESID 133 (V): CB 31.879 31.879 32.741 -0.862 RESID 134 (T): N 123.751 123.751 126.678 -2.927 RESID 134 (T): HA 4.231 4.231 4.573 -0.342 RESID 134 (T): C 173.798 173.798 173.509 0.289 RESID 134 (T): CA 60.795 60.795 62.246 -1.451 RESID 134 (T): CB 69.548 69.548 69.717 -0.169 RESID 135 (M): N 126.730 126.730 127.752 -1.022 RESID 135 (M): HA 3.330 3.330 4.839 -1.509 RESID 135 (M): C 172.995 172.995 173.837 -0.842 RESID 135 (M): CA 53.714 53.714 51.458 2.256 RESID 135 (M): CB 32.175 32.175 32.981 -0.806 RESID 136 (P): HA 4.071 4.071 4.080 -0.009 RESID 136 (P): C 175.496 175.496 175.935 -0.439 RESID 136 (P): CA 61.536 61.536 62.814 -1.278 RESID 136 (P): CB 30.477 30.477 32.063 -1.586 RESID 137 (K): N 120.647 120.647 122.569 -1.922 RESID 137 (K): HA 4.252 4.252 3.864 0.388 RESID 137 (K): C 179.964 179.964 178.541 1.423 RESID 137 (K): CA 56.651 56.651 57.025 -0.374 RESID 137 (K): CB 32.293 32.293 33.286 -0.993 RESID 138 (S): N 118.929 118.929 117.400 1.529 RESID 138 (S): HA 4.170 4.170 4.180 -0.010 RESID 138 (S): C 175.171 175.171 175.654 -0.483 RESID 138 (S): CA 63.324 63.324 60.587 2.737 RESID 138 (S): CB 62.860 62.860 63.159 -0.299 RESID 139 (E): N 117.137 117.137 118.360 -1.223 RESID 139 (E): HA 4.372 4.372 4.231 0.141 RESID 139 (E): C 175.738 175.738 175.993 -0.255 RESID 139 (E): CA 57.543 57.543 57.353 0.190 RESID 139 (E): CB 28.801 28.801 29.087 -0.286 RESID 140 (D): N 121.275 121.275 120.559 0.716 RESID 140 (D): HA 4.626 4.626 4.992 -0.366 RESID 140 (D): C 173.775 173.775 175.885 -2.110 RESID 140 (D): CA 52.445 52.445 53.724 -1.280 RESID 140 (D): CB 39.864 39.864 41.541 -1.677 RESID 141 (E): N 127.790 127.790 121.540 6.250 RESID 141 (E): HA 2.317 2.317 4.123 -1.806 RESID 141 (E): C 177.695 177.695 177.823 -0.128 RESID 141 (E): CA 59.241 59.241 60.113 -0.872 RESID 141 (E): CB 29.779 29.779 29.290 0.489 RESID 142 (E): N 116.405 116.405 121.285 -4.880 RESID 142 (E): HA 3.921 3.921 3.914 0.007 RESID 142 (E): C 179.454 179.454 178.989 0.465 RESID 142 (E): CA 58.891 58.891 58.636 0.255 RESID 142 (E): CB 29.018 29.018 28.362 0.656 RESID 143 (G): N 108.715 108.715 107.855 0.860 RESID 143 (G): C 177.624 177.624 176.108 1.516 RESID 143 (G): CA 47.291 47.291 46.200 1.091 RESID 144 (W): N 123.257 123.257 124.524 -1.267 RESID 144 (W): HA 4.178 4.178 4.425 -0.247 RESID 144 (W): C 178.411 178.411 177.602 0.809 RESID 144 (W): CA 61.970 61.970 58.413 3.557 RESID 144 (W): CB 30.110 30.110 29.035 1.075 RESID 145 (K): N 119.430 119.430 119.173 0.257 RESID 145 (K): HA 3.467 3.467 3.732 -0.265 RESID 145 (K): C 177.648 177.648 178.525 -0.877 RESID 145 (K): CA 61.396 61.396 60.312 1.084 RESID 145 (K): CB 32.320 32.320 32.039 0.281 RESID 146 (K): N 116.685 116.685 118.956 -2.271 RESID 146 (K): HA 3.753 3.753 4.021 -0.268 RESID 146 (K): C 179.491 179.491 178.679 0.812 RESID 146 (K): CA 59.467 59.467 59.585 -0.118 RESID 146 (K): CB 32.554 32.554 32.373 0.181 RESID 147 (F): N 122.791 122.791 120.164 2.627 RESID 147 (F): HA 4.148 4.148 4.337 -0.189 RESID 147 (F): C 175.416 175.416 177.510 -2.094 RESID 147 (F): CA 61.782 61.782 60.466 1.316 RESID 147 (F): CB 40.396 40.396 39.480 0.916 RESID 148 (C): N 113.276 113.276 116.619 -3.343 RESID 148 (C): HA 4.021 4.021 4.045 -0.024 RESID 148 (C): C 175.146 175.146 175.709 -0.563 RESID 148 (C): CA 62.265 62.265 62.893 -0.628 RESID 148 (C): CB 27.880 27.880 27.741 0.140 RESID 149 (L): N 112.756 112.756 117.374 -4.618 RESID 149 (L): HA 4.218 4.218 3.478 0.740 RESID 149 (L): C 177.534 177.534 176.578 0.956 RESID 149 (L): CA 54.252 54.252 55.288 -1.036 RESID 149 (L): CB 41.974 41.974 43.012 -1.038 RESID 150 (G): N 107.092 107.092 107.064 0.028 RESID 150 (G): C 173.375 173.375 172.986 0.389 RESID 150 (G): CA 44.666 44.666 44.943 -0.277 RESID 151 (E): N 118.364 118.364 120.623 -2.259 RESID 152 (K): HA 4.106 4.106 4.076 0.030 RESID 152 (K): C 178.231 178.231 178.284 -0.053 RESID 152 (K): CA 58.885 58.885 59.228 -0.344 RESID 152 (K): CB 32.213 32.213 32.420 -0.207 RESID 153 (L): N 119.657 119.657 114.559 5.098 RESID 153 (L): HA 4.385 4.385 4.217 0.168 RESID 153 (L): C 178.463 178.463 178.570 -0.107 RESID 153 (L): CA 56.188 56.188 57.489 -1.301 RESID 153 (L): CB 42.157 42.157 41.367 0.790 RESID 154 (C): N 116.158 116.158 117.147 -0.989 RESID 154 (C): HA 4.548 4.548 4.346 0.202 RESID 154 (C): C 174.526 174.526 176.013 -1.487 RESID 154 (C): CA 60.472 60.472 61.423 -0.951 RESID 154 (C): CB 27.945 27.945 27.694 0.251 RESID 155 (A): N 124.147 124.147 120.988 3.159 RESID 155 (A): HA 4.380 4.380 4.219 0.161 RESID 155 (A): C 177.391 177.391 176.525 0.866 RESID 155 (A): CA 52.727 52.727 53.391 -0.663 RESID 155 (A): CB 19.354 19.354 18.093 1.261 RESID 156 (D): N 119.603 119.603 116.378 3.225 RESID 156 (D): HA 4.608 4.608 4.575 0.033 RESID 156 (D): C 176.796 176.796 176.578 0.218 RESID 156 (D): CA 54.630 54.630 54.700 -0.070 RESID 156 (D): CB 41.169 41.169 43.278 -2.109 RESID 157 (G): N 109.205 109.205 109.191 0.014 RESID 157 (G): C 173.865 173.865 174.226 -0.361 RESID 157 (G): CA 45.414 45.414 46.009 -0.595 RESID 158 (A): N 123.588 123.588 121.703 1.885 RESID 158 (A): HA 4.371 4.371 3.950 0.421 RESID 158 (A): C 177.642 177.642 177.786 -0.144 RESID 158 (A): CA 52.464 52.464 52.280 0.184 RESID 158 (A): CB 19.364 19.364 17.570 1.794 RESID 159 (V): N 118.925 118.925 118.603 0.322 RESID 159 (V): HA 4.172 4.172 3.796 0.376 RESID 159 (V): C 176.331 176.331 176.358 -0.027 RESID 159 (V): CA 62.091 62.091 64.272 -2.181 RESID 159 (V): CB 32.935 32.935 32.260 0.675 RESID 160 (G): N 112.655 112.655 107.415 5.240 RESID 160 (G): C 171.620 171.620 172.967 -1.347 RESID 160 (G): CA 44.473 44.473 45.387 -0.914 RESID 161 (P): HA 4.422 4.422 4.353 0.069 RESID 161 (P): C 176.808 176.808 176.386 0.422 RESID 161 (P): CA 63.101 63.101 64.010 -0.909 RESID 161 (P): CB 32.203 32.203 32.079 0.124 RESID 162 (A): N 124.348 124.348 121.726 2.622 RESID 162 (A): HA 4.380 4.380 4.451 -0.071 RESID 162 (A): C 178.026 178.026 176.932 1.094 RESID 162 (A): CA 52.450 52.450 52.638 -0.188 RESID 162 (A): CB 19.240 19.240 19.064 0.176 RESID 163 (T): N 113.128 113.128 117.968 -4.840 RESID 163 (T): HA 4.328 4.328 4.742 -0.414 RESID 163 (T): C 174.355 174.355 174.086 0.269 RESID 163 (T): CA 61.670 61.670 62.849 -1.179 RESID 163 (T): CB 69.971 69.971 70.785 -0.814 RESID 164 (N): N 120.319 120.319 117.788 2.531 RESID 164 (N): HA 4.697 4.697 4.720 -0.023 RESID 164 (N): C 174.988 174.988 174.891 0.097 RESID 164 (N): CA 53.427 53.427 54.030 -0.603 RESID 164 (N): CB 38.927 38.927 39.612 -0.685 RESID 165 (E): N 120.868 120.868 122.185 -1.317 RESID 165 (E): HA 4.289 4.289 4.499 -0.210 RESID 165 (E): C 176.177 176.177 175.189 0.988 RESID 165 (E): CA 56.577 56.577 56.400 0.177 RESID 165 (E): CB 30.417 30.417 28.828 1.589 RESID 166 (S): N 117.833 117.833 116.356 1.477 RESID 166 (S): HA 4.740 4.740 4.823 -0.083 RESID 166 (S): C 172.694 172.694 172.328 0.366 RESID 166 (S): CA 56.198 56.198 55.048 1.150 RESID 166 (S): CB 63.407 63.407 63.239 0.168 RESID 167 (P): HA 4.429 4.429 4.318 0.111 RESID 167 (P): C 177.265 177.265 176.363 0.902 RESID 167 (P): CA 63.422 63.422 63.596 -0.173 RESID 167 (P): CB 32.082 32.082 30.687 1.395 RESID 168 (G): N 108.837 108.837 110.935 -2.098 RESID 168 (G): C 173.590 173.590 173.840 -0.250 RESID 168 (G): CA 45.059 45.059 44.787 0.272 RESID 169 (I): N 119.691 119.691 122.262 -2.571 RESID 169 (I): HA 4.001 4.001 3.880 0.121 RESID 169 (I): C 175.275 175.275 175.435 -0.160 RESID 169 (I): CA 60.878 60.878 61.653 -0.775 RESID 169 (I): CB 38.625 38.625 38.113 0.512 RESID 170 (D): N 124.583 124.583 128.738 -4.155 RESID 170 (D): HA 4.552 4.552 4.537 0.015 RESID 170 (D): C 176.515 176.515 176.842 -0.327 RESID 170 (D): CA 53.250 53.250 53.145 0.104 RESID 170 (D): CB 40.985 40.985 42.482 -1.497 RESID 171 (Y): N 122.414 122.414 123.605 -1.191 RESID 171 (Y): HA 4.135 4.135 4.151 -0.016 RESID 171 (Y): C 177.214 177.214 177.811 -0.597 RESID 171 (Y): CA 58.577 58.577 59.965 -1.388 RESID 171 (Y): CB 36.911 36.911 37.214 -0.303 RESID 172 (V): N 120.335 120.335 119.100 1.235 RESID 172 (V): HA 3.829 3.829 3.832 -0.003 RESID 172 (V): CA 64.861 64.861 64.817 0.044 RESID 172 (V): CB 31.768 31.768 31.252 0.516 RESID 173 (Q): N 118.304 118.304 116.105 2.199 RESID 173 (Q): HA 4.200 4.200 4.395 -0.195 RESID 173 (Q): CA 57.939 57.939 55.728 2.211 RESID 173 (Q): CB 29.689 29.689 28.498 1.190 RESID 174 (I): N 114.015 114.015 117.881 -3.866 RESID 174 (I): HA 4.394 4.394 4.241 0.153 RESID 174 (I): C 175.688 175.688 176.450 -0.762 RESID 174 (I): CA 61.928 61.928 61.431 0.497 RESID 174 (I): CB 39.316 39.316 39.741 -0.425 RESID 175 (G): N 112.321 112.321 109.943 2.378 RESID 175 (G): C 172.615 172.615 174.029 -1.414 RESID 175 (G): CA 44.282 44.282 45.664 -1.382 RESID 176 (F): N 122.188 122.188 122.408 -0.220 RESID 176 (F): HA 4.188 4.188 4.946 -0.758 RESID 176 (F): C 176.978 176.978 174.372 2.606 RESID 176 (F): CB 38.848 38.848 38.870 -0.022 RESID 178 (P): C 174.133 174.133 175.916 -1.783 RESID 178 (P): CA 61.575 61.575 63.452 -1.877 RESID 178 (P): CB 25.894 25.894 32.068 -6.174 RESID 179 (L): N 123.609 123.609 117.897 5.712 RESID 179 (L): HA 3.950 3.950 4.552 -0.602 RESID 179 (L): C 178.367 178.367 176.874 1.493 RESID 179 (L): CA 54.063 54.063 54.650 -0.587 RESID 179 (L): CB 40.990 40.990 42.736 -1.746 RESID 180 (L): N 128.572 128.572 121.069 7.503 RESID 180 (L): HA 3.828 3.828 4.087 -0.259 RESID 180 (L): CA 58.807 58.807 58.189 0.618 RESID 180 (L): CB 40.276 40.276 41.915 -1.639 RESID 181 (S): C 174.642 174.642 175.975 -1.333 RESID 181 (S): CA 60.987 60.987 61.766 -0.779 RESID 181 (S): CB 61.741 61.741 63.051 -1.310 RESID 182 (I): N 119.605 119.605 120.804 -1.199 RESID 182 (I): HA 4.149 4.149 4.017 0.132 RESID 182 (I): C 177.877 177.877 177.801 0.076 RESID 182 (I): CA 64.361 64.361 63.015 1.346 RESID 182 (I): CB 39.646 39.646 38.260 1.386 RESID 183 (V): N 110.797 110.797 120.046 -9.249 RESID 183 (V): HA 4.243 4.243 3.612 0.631 RESID 183 (V): C 179.893 179.893 178.762 1.131 RESID 183 (V): CA 65.075 65.075 66.271 -1.196 RESID 183 (V): CB 30.986 30.986 30.792 0.194 RESID 184 (S): N 115.563 115.563 115.289 0.274 RESID 184 (S): HA 4.174 4.174 4.049 0.125 RESID 184 (S): C 173.984 173.984 175.118 -1.134 RESID 184 (S): CA 62.253 62.253 61.227 1.026 RESID 184 (S): CB 63.338 63.338 62.614 0.724 RESID 185 (R): N 116.202 116.202 117.970 -1.768 RESID 185 (R): HA 4.243 4.243 4.317 -0.074 RESID 185 (R): C 176.021 176.021 176.074 -0.053 RESID 185 (R): CA 56.203 56.203 54.883 1.320 RESID 185 (R): CB 31.515 31.515 31.028 0.487 RESID 186 (M): N 119.479 119.479 120.284 -0.805 RESID 186 (M): HA 4.416 4.416 4.382 0.034 RESID 186 (M): C 175.734 175.734 174.910 0.824 RESID 186 (M): CA 55.830 55.830 54.560 1.270 RESID 186 (M): CB 34.738 34.738 30.466 4.272 RESID 187 (N): N 123.186 123.186 123.031 0.155 RESID 187 (N): HA 4.750 4.750 4.571 0.179 RESID 187 (N): C 175.022 175.022 176.383 -1.361 RESID 187 (N): CA 51.625 51.625 53.858 -2.233 RESID 187 (N): CB 37.533 37.533 41.341 -3.808 RESID 188 (Q): N 117.929 117.929 119.404 -1.475 RESID 188 (Q): HA 3.893 3.893 4.098 -0.205 RESID 188 (Q): C 178.714 178.714 177.865 0.849 RESID 188 (Q): CA 59.063 59.063 58.557 0.506 RESID 188 (Q): CB 28.347 28.347 28.619 -0.272 RESID 189 (A): N 123.962 123.962 122.213 1.749 RESID 189 (A): HA 4.044 4.044 4.067 -0.023 RESID 189 (A): C 180.198 180.198 179.163 1.035 RESID 189 (A): CA 55.111 55.111 55.158 -0.047 RESID 189 (A): CB 17.659 17.659 18.635 -0.976 RESID 190 (T): N 117.279 117.279 115.728 1.551 RESID 190 (T): HA 3.710 3.710 3.850 -0.140 RESID 190 (T): C 174.750 174.750 176.615 -1.865 RESID 190 (T): CA 67.393 67.393 66.089 1.304 RESID 190 (T): CB 68.105 68.105 68.583 -0.478 RESID 191 (V): N 122.239 122.239 121.084 1.155 RESID 191 (V): HA 3.186 3.186 3.484 -0.298 RESID 191 (V): C 176.882 176.882 177.401 -0.519 RESID 191 (V): CA 67.527 67.527 65.856 1.671 RESID 191 (V): CB 32.123 32.123 31.548 0.575 RESID 192 (T): N 111.894 111.894 114.516 -2.622 RESID 192 (T): HA 3.459 3.459 3.887 -0.428 RESID 192 (T): C 175.666 175.666 176.575 -0.909 RESID 192 (T): CA 67.533 67.533 66.737 0.796 RESID 192 (T): CB 68.248 68.248 68.567 -0.319 RESID 193 (S): N 118.686 118.686 116.836 1.850 RESID 193 (S): HA 3.713 3.713 4.093 -0.380 RESID 193 (S): C 173.226 173.226 176.370 -3.144 RESID 193 (S): CA 62.746 62.746 60.967 1.779 RESID 193 (S): CB 68.162 68.162 62.814 5.348 RESID 194 (V): N 120.000 120.000 123.284 -3.284 RESID 194 (V): HA 2.900 2.900 3.604 -0.704 RESID 194 (V): C 177.845 177.845 176.671 1.174 RESID 194 (V): CA 66.958 66.958 65.942 1.016 RESID 194 (V): CB 30.114 30.114 31.775 -1.661 RESID 195 (L): N 120.329 120.329 119.206 1.123 RESID 195 (L): HA 3.821 3.821 3.801 0.020 RESID 195 (L): C 178.974 178.974 178.038 0.936 RESID 195 (L): CA 58.551 58.551 57.300 1.251 RESID 195 (L): CB 41.636 41.636 41.472 0.164 RESID 196 (E): N 122.806 122.806 119.394 3.412 RESID 196 (E): HA 4.399 4.399 3.868 0.531 RESID 196 (E): C 178.134 178.134 178.570 -0.436 RESID 196 (E): CA 59.992 59.992 59.274 0.718 RESID 196 (E): CB 28.155 28.155 28.867 -0.712 RESID 197 (Y): N 120.410 120.410 118.251 2.159 RESID 197 (Y): HA 4.657 4.657 4.210 0.447 RESID 197 (Y): C 179.872 179.872 178.097 1.775 RESID 197 (Y): CA 57.821 57.821 59.815 -1.994 RESID 197 (Y): CB 36.786 36.786 37.628 -0.842 RESID 198 (L): N 117.434 117.434 118.610 -1.176 RESID 198 (L): HA 4.226 4.226 3.745 0.481 RESID 198 (L): C 179.537 179.537 179.292 0.245 RESID 198 (L): CA 57.633 57.633 57.985 -0.352 RESID 198 (L): CB 40.866 40.866 41.047 -0.181 RESID 199 (S): N 117.148 117.148 114.217 2.931 RESID 199 (S): HA 4.345 4.345 4.242 0.103 RESID 199 (S): C 177.663 177.663 175.943 1.720 RESID 199 (S): CA 62.939 62.939 61.423 1.516 RESID 199 (S): CB 62.782 62.782 62.927 -0.145 RESID 200 (N): N 122.493 122.493 119.351 3.142 RESID 200 (N): HA 4.533 4.533 4.660 -0.127 RESID 200 (N): C 178.804 178.804 177.318 1.486 RESID 200 (N): CA 55.638 55.638 55.827 -0.189 RESID 200 (N): CB 36.952 36.952 38.546 -1.594 RESID 201 (W): N 122.614 122.614 118.939 3.675 RESID 201 (W): HA 4.282 4.282 4.585 -0.303 RESID 201 (W): C 177.974 177.974 177.452 0.522 RESID 201 (W): CA 61.575 61.575 59.024 2.551 RESID 201 (W): CB 29.515 29.515 29.675 -0.160 RESID 202 (F): N 117.552 117.552 115.709 1.843 RESID 202 (F): HA 4.523 4.523 4.374 0.149 RESID 202 (F): C 176.984 176.984 176.958 0.026 RESID 202 (F): CA 55.453 55.453 59.358 -3.905 RESID 202 (F): CB 34.368 34.368 40.091 -5.723 RESID 203 (G): N 105.565 105.565 106.074 -0.509 RESID 203 (G): C 173.537 173.537 173.903 -0.366 RESID 203 (G): CA 46.927 46.927 45.447 1.480 RESID 204 (E): N 114.625 114.625 118.904 -4.279 RESID 204 (E): HA 4.474 4.474 4.507 -0.033 RESID 204 (E): C 175.819 175.819 175.994 -0.175 RESID 204 (E): CA 55.343 55.343 56.114 -0.771 RESID 204 (E): CB 31.802 31.802 30.132 1.670 RESID 205 (R): N 120.645 120.645 115.001 5.644 RESID 205 (R): HA 4.474 4.474 4.256 0.218 RESID 205 (R): C 173.825 173.825 174.565 -0.740 RESID 205 (R): CA 54.214 54.214 57.464 -3.250 RESID 205 (R): CB 32.010 32.010 28.291 3.719 RESID 206 (D): N 116.772 116.772 119.967 -3.195 RESID 206 (D): HA 4.815 4.815 4.404 0.411 RESID 206 (D): C 175.551 175.551 176.294 -0.743 RESID 206 (D): CA 52.886 52.886 54.014 -1.128 RESID 206 (D): CB 42.347 42.347 41.067 1.280 RESID 207 (F): N 119.579 119.579 113.541 6.038 RESID 207 (F): HA 4.032 4.032 4.784 -0.752 RESID 207 (F): C 174.703 174.703 174.230 0.473 RESID 207 (F): CA 60.171 60.171 57.205 2.966 RESID 207 (F): CB 40.892 40.892 37.821 3.071 RESID 208 (T): N 116.552 116.552 119.541 -2.989 RESID 208 (T): HA 4.891 4.891 4.152 0.739 RESID 208 (T): C 173.413 173.413 174.129 -0.716 RESID 208 (T): CA 57.953 57.953 61.958 -4.005 RESID 208 (T): CB 70.342 70.342 69.996 0.346 RESID 209 (P): HA 4.251 4.251 4.618 -0.367 RESID 209 (P): C 177.241 177.241 177.122 0.119 RESID 209 (P): CA 65.267 65.267 63.833 1.434 RESID 209 (P): CB 32.154 32.154 31.585 0.569 RESID 210 (E): N 115.808 115.808 119.875 -4.067 RESID 210 (E): HA 3.852 3.852 4.221 -0.369 RESID 210 (E): C 179.293 179.293 178.737 0.556 RESID 210 (E): CA 61.174 61.174 59.105 2.069 RESID 210 (E): CB 28.343 28.343 29.103 -0.760 RESID 211 (L): N 117.946 117.946 119.822 -1.876 RESID 211 (L): HA 3.848 3.848 4.138 -0.290 RESID 211 (L): C 178.109 178.109 178.927 -0.818 RESID 211 (L): CA 57.588 57.588 58.042 -0.454 RESID 211 (L): CB 41.805 41.805 41.216 0.589 RESID 212 (G): N 106.403 106.403 106.529 -0.126 RESID 212 (G): C 174.564 174.564 176.017 -1.453 RESID 212 (G): CA 48.868 48.868 47.084 1.784 RESID 213 (R): N 118.309 118.309 122.343 -4.034 RESID 213 (R): HA 2.890 2.890 4.253 -1.363 RESID 213 (R): C 179.327 179.327 178.309 1.018 RESID 213 (R): CA 59.772 59.772 59.242 0.530 RESID 213 (R): CB 29.460 29.460 30.271 -0.811 RESID 214 (W): N 118.741 118.741 120.416 -1.675 RESID 214 (W): HA 3.958 3.958 4.471 -0.513 RESID 214 (W): C 178.237 178.237 178.016 0.221 RESID 214 (W): CA 62.810 62.810 58.758 4.052 RESID 214 (W): CB 30.051 30.051 30.300 -0.249 RESID 215 (L): N 117.952 117.952 121.132 -3.180 RESID 215 (L): HA 4.011 4.011 3.682 0.329 RESID 215 (L): C 178.146 178.146 178.114 0.032 RESID 215 (L): CA 58.689 58.689 58.229 0.460 RESID 215 (L): CB 42.080 42.080 41.527 0.553 RESID 216 (Y): N 117.989 117.989 117.354 0.635 RESID 216 (Y): HA 3.802 3.802 3.997 -0.195 RESID 216 (Y): C 176.129 176.129 177.490 -1.361 RESID 216 (Y): CA 62.616 62.616 61.775 0.841 RESID 216 (Y): CB 40.457 40.457 37.382 3.075 RESID 217 (A): N 119.701 119.701 121.639 -1.938 RESID 217 (A): HA 3.903 3.903 3.845 0.058 RESID 217 (A): C 179.065 179.065 179.281 -0.216 RESID 217 (A): CA 55.265 55.265 54.386 0.879 RESID 217 (A): CB 20.303 20.303 17.360 2.943 RESID 218 (L): N 116.571 116.571 119.527 -2.956 RESID 218 (L): HA 4.018 4.018 3.864 0.154 RESID 218 (L): C 179.727 179.727 179.502 0.225 RESID 218 (L): CA 58.455 58.455 58.231 0.224 RESID 218 (L): CB 41.090 41.090 41.913 -0.822 RESID 219 (L): N 117.767 117.767 119.122 -1.355 RESID 219 (L): HA 4.033 4.033 4.002 0.031 RESID 219 (L): C 179.957 179.957 179.030 0.927 RESID 219 (L): CA 58.289 58.289 57.770 0.519 RESID 219 (L): CB 41.198 41.198 41.017 0.181 RESID 220 (A): N 120.157 120.157 120.220 -0.063 RESID 220 (A): HA 3.634 3.634 4.026 -0.392 RESID 220 (A): C 177.257 177.257 177.916 -0.659 RESID 220 (A): CA 54.629 54.629 54.279 0.350 RESID 220 (A): CB 17.526 17.526 18.142 -0.616 RESID 221 (C): N 112.095 112.095 114.229 -2.134 RESID 221 (C): HA 4.215 4.215 4.394 -0.179 RESID 221 (C): C 175.443 175.443 174.167 1.276 RESID 221 (C): CA 60.730 60.730 58.910 1.820 RESID 221 (C): CB 29.176 29.176 27.592 1.584 RESID 222 (L): N 123.837 123.837 122.461 1.376 RESID 222 (L): HA 4.443 4.443 4.394 0.049 RESID 222 (L): C 176.700 176.700 176.811 -0.111 RESID 222 (L): CA 55.541 55.541 54.759 0.782 RESID 222 (L): CB 43.127 43.127 42.074 1.053 RESID 223 (E): N 127.156 127.156 124.447 2.709 RESID 223 (E): HA 4.287 4.287 4.266 0.021 RESID 223 (E): C 175.048 175.048 177.647 -2.599 RESID 223 (E): CA 56.599 56.599 56.316 0.283 RESID 223 (E): CB 30.868 30.868 30.561 0.307 RESID 224 (K): N 119.284 119.284 121.558 -2.274 RESID 224 (K): HA 4.442 4.442 4.252 0.190 RESID 224 (K): C 175.151 175.151 175.254 -0.103 RESID 224 (K): CA 54.211 54.211 56.867 -2.656 RESID 224 (K): CB 33.633 33.633 31.222 2.411 RESID 225 (P): HA 4.512 4.512 4.425 0.087 RESID 225 (P): C 175.713 175.713 176.614 -0.901 RESID 225 (P): CA 61.820 61.820 63.013 -1.193 RESID 225 (P): CB 34.313 34.313 32.124 2.189 RESID 226 (L): N 122.647 122.647 123.205 -0.558 RESID 226 (L): HA 4.365 4.365 4.713 -0.348 RESID 226 (L): C 178.558 178.558 176.467 2.091 RESID 226 (L): CA 55.079 55.079 54.123 0.956 RESID 226 (L): CB 42.583 42.583 43.785 -1.202 RESID 227 (L): N 125.533 125.533 124.514 1.019 RESID 227 (L): HA 4.563 4.563 4.725 -0.162 RESID 227 (L): C 176.406 176.406 176.774 -0.368 RESID 227 (L): CA 53.812 53.812 52.722 1.090 RESID 227 (L): CB 40.202 40.202 41.807 -1.605 RESID 228 (P): HA 4.295 4.295 4.132 0.163 RESID 228 (P): C 179.449 179.449 178.652 0.797 RESID 228 (P): CA 66.350 66.350 65.621 0.729 RESID 228 (P): CB 31.957 31.957 31.812 0.145 RESID 229 (E): N 116.897 116.897 117.511 -0.614 RESID 229 (E): HA 4.121 4.121 4.093 0.028 RESID 229 (E): C 178.771 178.771 178.576 0.195 RESID 229 (E): CA 59.886 59.886 59.392 0.494 RESID 229 (E): CB 28.516 28.516 28.970 -0.454 RESID 230 (A): N 121.490 121.490 123.584 -2.094 RESID 230 (A): HA 4.063 4.063 4.038 0.025 RESID 230 (A): C 178.464 178.464 179.238 -0.774 RESID 230 (A): CA 54.786 54.786 55.126 -0.340 RESID 230 (A): CB 19.294 19.294 18.389 0.905 RESID 231 (H): N 118.035 118.035 117.629 0.406 RESID 231 (H): HA 4.003 4.003 3.976 0.027 RESID 231 (H): C 176.548 176.548 177.764 -1.216 RESID 231 (H): CA 60.035 60.035 59.401 0.633 RESID 231 (H): CB 30.636 30.636 30.107 0.529 RESID 232 (S): N 111.430 111.430 115.845 -4.415 RESID 232 (S): HA 4.055 4.055 4.150 -0.095 RESID 232 (S): C 177.604 177.604 176.937 0.667 RESID 232 (S): CA 61.562 61.562 62.337 -0.775 RESID 232 (S): CB 62.659 62.659 63.123 -0.464 RESID 233 (L): N 121.487 121.487 120.984 0.503 RESID 233 (L): HA 4.124 4.124 3.996 0.128 RESID 233 (L): C 179.954 179.954 178.521 1.433 RESID 233 (L): CA 57.882 57.882 57.635 0.247 RESID 233 (L): CB 42.690 42.690 41.820 0.870 RESID 234 (I): N 113.730 113.730 115.563 -1.833 RESID 234 (I): HA 4.022 4.022 3.431 0.591 RESID 234 (I): C 177.628 177.628 177.521 0.107 RESID 234 (I): CA 65.837 65.837 64.473 1.364 RESID 234 (I): CB 36.769 36.769 36.862 -0.093 RESID 235 (R): N 121.994 121.994 119.656 2.338 RESID 235 (R): HA 3.812 3.812 3.807 0.005 RESID 235 (R): C 178.236 178.236 178.477 -0.241 RESID 235 (R): CA 60.358 60.358 59.598 0.760 RESID 236 (Q): N 119.391 119.391 117.438 1.953 RESID 236 (Q): HA 4.035 4.035 4.039 -0.004 RESID 236 (Q): C 178.759 178.759 178.755 0.004 RESID 236 (Q): CA 58.802 58.802 58.720 0.082 RESID 236 (Q): CB 28.119 28.119 28.370 -0.252 RESID 237 (L): N 121.178 121.178 116.710 4.468 RESID 237 (L): HA 4.347 4.347 4.129 0.218 RESID 237 (L): C 179.032 179.032 178.662 0.370 RESID 237 (L): CA 58.030 58.030 57.474 0.555 RESID 237 (L): CB 42.065 42.065 40.483 1.582 RESID 238 (A): N 121.754 121.754 121.855 -0.101 RESID 238 (A): HA 3.951 3.951 4.016 -0.065 RESID 238 (A): C 179.520 179.520 179.609 -0.089 RESID 238 (A): CA 55.894 55.894 54.668 1.226 RESID 238 (A): CB 18.162 18.162 18.280 -0.118 RESID 239 (R): N 118.120 118.120 116.745 1.375 RESID 239 (R): HA 4.010 4.010 4.096 -0.086 RESID 239 (R): C 179.055 179.055 178.420 0.635 RESID 239 (R): CA 59.883 59.883 58.219 1.664 RESID 239 (R): CB 29.546 29.546 30.024 -0.478 RESID 240 (R): N 121.372 121.372 120.090 1.282 RESID 240 (R): C 178.491 178.491 178.205 0.286 RESID 240 (R): CA 57.808 57.808 59.047 -1.239 RESID 241 (C): N 116.184 116.184 116.351 -0.167 RESID 241 (C): HA 4.178 4.178 3.974 0.204 RESID 241 (C): C 176.551 176.551 176.484 0.067 RESID 241 (C): CA 64.845 64.845 62.518 2.327 RESID 241 (C): CB 27.364 27.364 26.218 1.147 RESID 242 (S): N 114.697 114.697 114.991 -0.294 RESID 242 (S): HA 3.986 3.986 4.081 -0.095 RESID 242 (S): CA 62.000 62.000 61.858 0.142 RESID 242 (S): CB 62.769 62.769 63.115 -0.346 RESID 243 (E): N 122.380 122.380 120.806 1.574 RESID 243 (E): HA 4.023 4.023 4.106 -0.084 RESID 243 (E): C 179.484 179.484 178.480 1.004 RESID 243 (E): CA 59.394 59.394 59.180 0.214 RESID 243 (E): CB 30.009 30.009 28.867 1.142 RESID 244 (V): N 118.336 118.336 118.879 -0.543 RESID 244 (V): HA 3.723 3.723 3.623 0.100 RESID 244 (V): C 178.304 178.304 177.984 0.320 RESID 244 (V): CA 65.967 65.967 65.912 0.055 RESID 244 (V): CB 31.601 31.601 30.500 1.101 RESID 245 (R): N 120.212 120.212 118.959 1.253 RESID 245 (R): HA 3.728 3.728 4.072 -0.344 RESID 245 (R): C 177.255 177.255 178.562 -1.307 RESID 245 (R): CA 59.586 59.586 57.985 1.601 RESID 245 (R): CB 30.794 30.794 29.123 1.671 RESID 246 (L): N 116.383 116.383 118.477 -2.094 RESID 246 (L): HA 4.189 4.189 4.046 0.143 RESID 246 (L): C 178.279 178.279 178.444 -0.165 RESID 246 (L): CA 56.764 56.764 56.923 -0.159 RESID 246 (L): CB 42.330 42.330 41.880 0.450 RESID 247 (L): N 117.433 117.433 116.484 0.949 RESID 247 (L): HA 4.339 4.339 4.215 0.124 RESID 247 (L): C 177.930 177.930 177.616 0.314 RESID 247 (L): CA 55.024 55.024 55.771 -0.747 RESID 247 (L): CB 42.254 42.254 42.442 -0.188 RESID 248 (V): N 118.009 118.009 118.697 -0.688 RESID 248 (V): HA 4.007 4.007 3.931 0.076 RESID 248 (V): C 176.093 176.093 176.466 -0.373 RESID 248 (V): CA 62.753 62.753 63.184 -0.430 RESID 248 (V): CB 32.142 32.142 32.288 -0.146 RESID 249 (D): N 123.889 123.889 125.341 -1.452 RESID 249 (D): HA 4.639 4.639 4.523 0.116 RESID 249 (D): C 176.171 176.171 176.195 -0.024 RESID 249 (D): CA 55.031 55.031 55.796 -0.765 RESID 249 (D): CB 42.089 42.089 41.369 0.720 RESID 250 (S): N 113.509 113.509 114.813 -1.304 RESID 250 (S): HA 4.592 4.592 4.614 -0.022 RESID 250 (S): C 174.673 174.673 174.856 -0.183 RESID 250 (S): CA 57.626 57.626 57.244 0.382 RESID 250 (S): CB 64.536 64.536 63.875 0.661 RESID 251 (K): N 123.089 123.089 126.952 -3.863 RESID 251 (K): HA 4.065 4.065 3.967 0.098 RESID 251 (K): C 175.837 175.837 177.162 -1.325 RESID 251 (K): CA 57.490 57.490 58.649 -1.159 RESID 251 (K): CB 32.100 32.100 32.078 0.022 RESID 252 (D): N 117.431 117.431 117.751 -0.320 RESID 252 (D): HA 4.624 4.624 4.690 -0.066 RESID 252 (D): C 175.468 175.468 176.297 -0.829 RESID 252 (D): CA 54.110 54.110 53.677 0.433 RESID 252 (D): CB 41.098 41.098 41.039 0.059 RESID 253 (D): N 122.247 122.247 120.005 2.242 RESID 253 (D): HA 4.452 4.452 4.446 0.006 RESID 253 (D): CA 55.120 55.120 55.489 -0.369 RESID 253 (D): CB 43.601 43.601 41.875 1.726 RESID 254 (E): N 126.031 126.031 117.205 8.826 RESID 254 (E): CA 58.628 58.628 58.731 -0.103 RESID 254 (E): CB 29.695 29.695 30.116 -0.421 RESID 255 (R): N 119.113 119.113 118.064 1.049 RESID 255 (R): HA 4.187 4.187 4.435 -0.248 RESID 255 (R): C 177.334 177.334 177.682 -0.348 RESID 255 (R): CA 58.540 58.540 57.992 0.548 RESID 256 (V): N 116.595 116.595 122.344 -5.749 RESID 256 (V): HA 3.325 3.325 3.841 -0.516 RESID 256 (V): CA 69.497 69.497 67.336 2.161 RESID 256 (V): CB 29.501 29.501 29.899 -0.398 RESID 257 (P): HA 3.578 3.578 4.134 -0.556 RESID 257 (P): C 177.704 177.704 178.271 -0.567 RESID 257 (P): CA 66.171 66.171 66.818 -0.647 RESID 257 (P): CB 31.669 31.669 30.823 0.846 RESID 258 (A): N 117.252 117.252 119.132 -1.880 RESID 258 (A): HA 3.950 3.950 4.096 -0.146 RESID 258 (A): C 179.046 179.046 180.033 -0.987 RESID 258 (A): CA 55.122 55.122 55.044 0.078 RESID 258 (A): CB 21.015 21.015 18.163 2.852 RESID 259 (L): N 117.741 117.741 119.626 -1.885 RESID 259 (L): HA 3.759 3.759 3.982 -0.223 RESID 259 (L): C 178.676 178.676 178.846 -0.170 RESID 259 (L): CA 58.027 58.027 57.980 0.047 RESID 259 (L): CB 41.256 41.256 41.657 -0.401 RESID 260 (N): N 116.085 116.085 117.652 -1.567 RESID 260 (N): HA 4.182 4.182 4.343 -0.161 RESID 260 (N): C 178.872 178.872 177.870 1.002 RESID 260 (N): CA 55.750 55.750 56.414 -0.664 RESID 260 (N): CB 37.615 37.615 38.706 -1.091 RESID 261 (L): N 122.547 122.547 119.615 2.932 RESID 261 (L): HA 4.163 4.163 4.187 -0.024 RESID 261 (L): C 176.074 176.074 178.470 -2.396 RESID 261 (L): CA 54.422 54.422 57.293 -2.871 RESID 261 (L): CB 41.084 41.084 40.905 0.179 RESID 262 (L): N 118.924 118.924 119.615 -0.691 RESID 262 (L): HA 3.913 3.913 4.093 -0.180 RESID 262 (L): C 178.947 178.947 178.514 0.433 RESID 262 (L): CA 58.994 58.994 57.353 1.641 RESID 262 (L): CB 42.038 42.038 41.120 0.918 RESID 263 (I): N 117.776 117.776 118.643 -0.867 RESID 263 (I): HA 3.429 3.429 3.752 -0.323 RESID 263 (I): C 178.496 178.496 177.982 0.514 RESID 263 (I): CA 66.981 66.981 62.731 4.250 RESID 263 (I): CB 39.130 39.130 35.981 3.149 RESID 264 (C): N 121.278 121.278 119.106 2.172 RESID 264 (C): HA 4.395 4.395 4.143 0.252 RESID 264 (C): C 176.124 176.124 177.019 -0.895 RESID 264 (C): CA 61.571 61.571 62.504 -0.933 RESID 264 (C): CB 25.955 25.955 26.331 -0.376 RESID 265 (L): N 118.506 118.506 121.143 -2.637 RESID 265 (L): HA 3.963 3.963 3.893 0.070 RESID 265 (L): C 180.274 180.274 178.681 1.593 RESID 265 (L): CA 58.427 58.427 58.204 0.223 RESID 265 (L): CB 40.785 40.785 41.934 -1.149 RESID 266 (V): N 118.351 118.351 118.428 -0.077 RESID 266 (V): HA 3.813 3.813 3.617 0.196 RESID 266 (V): CA 68.205 68.205 67.180 1.025 RESID 266 (V): CB 32.256 32.256 31.430 0.826 RESID 267 (S): N 112.360 112.360 114.200 -1.840 RESID 267 (S): HA 4.051 4.051 4.197 -0.146 RESID 267 (S): C 175.589 175.589 175.176 0.413 RESID 267 (S): CA 60.618 60.618 61.593 -0.975 RESID 267 (S): CB 63.778 63.778 63.091 0.687 RESID 268 (R): N 116.867 116.867 118.738 -1.871 RESID 268 (R): HA 4.580 4.580 4.192 0.388 RESID 268 (R): C 177.681 177.681 178.835 -1.154 RESID 268 (R): CA 56.455 56.455 58.128 -1.673 RESID 268 (R): CB 31.050 31.050 30.615 0.435 RESID 269 (Y): N 119.113 119.113 121.339 -2.226 RESID 269 (Y): HA 4.297 4.297 3.983 0.314 RESID 269 (Y): C 175.992 175.992 176.293 -0.301 RESID 269 (Y): CA 61.927 61.927 60.490 1.437 RESID 269 (Y): CB 39.007 39.007 38.315 0.692 RESID 270 (F): N 113.253 113.253 113.371 -0.118 RESID 270 (F): HA 4.473 4.473 4.145 0.328 RESID 270 (F): C 175.642 175.642 175.407 0.235 RESID 270 (F): CA 59.203 59.203 59.959 -0.756 RESID 270 (F): CB 38.372 38.372 40.162 -1.790 RESID 271 (D): N 112.615 112.615 115.853 -3.238 RESID 271 (D): HA 4.346 4.346 4.315 0.031 RESID 271 (D): C 175.421 175.421 175.687 -0.266 RESID 271 (D): CA 56.329 56.329 55.432 0.897 RESID 271 (D): CB 39.489 39.489 39.939 -0.450 RESID 272 (Q): N 118.604 118.604 119.444 -0.840 RESID 272 (Q): HA 4.756 4.756 4.337 0.419 RESID 272 (Q): C 176.580 176.580 176.619 -0.039 RESID 272 (Q): CA 52.056 52.056 55.796 -3.740 RESID 272 (Q): CB 26.224 26.224 28.343 -2.119 RESID 273 (R): N 120.769 120.769 124.307 -3.538 RESID 273 (R): HA 3.877 3.877 4.229 -0.352 RESID 273 (R): C 177.294 177.294 177.586 -0.292 RESID 273 (R): CA 59.150 59.150 57.985 1.165 RESID 273 (R): CB 30.249 30.249 29.854 0.395 RESID 274 (D): N 116.531 116.531 119.478 -2.947 RESID 274 (D): HA 4.394 4.394 4.499 -0.105 RESID 274 (D): C 176.287 176.287 176.141 0.146 RESID 274 (D): CA 55.013 55.013 55.977 -0.964 RESID 274 (D): CB 38.743 38.743 40.501 -1.758 RESID 275 (L): N 119.449 119.449 119.688 -0.239 RESID 275 (L): HA 4.422 4.422 4.484 -0.062 RESID 275 (L): C 175.775 175.775 177.023 -1.248 RESID 275 (L): CA 53.986 53.986 53.852 0.134 RESID 275 (L): CB 41.189 41.189 42.520 -1.331 RESID 276 (A): N 120.138 120.138 121.326 -1.188 RESID 276 (A): HA 4.193 4.193 4.075 0.118 RESID 276 (A): C 178.151 178.151 176.867 1.284 RESID 276 (A): CA 52.193 52.193 53.714 -1.521 RESID 276 (A): CB 19.789 19.789 19.114 0.675 RESID 277 (D): N 120.481 120.481 113.841 6.640 RESID 277 (D): HA 4.675 4.675 4.281 0.394 RESID 277 (D): C 175.832 175.832 175.076 0.756 RESID 277 (D): CA 54.497 54.497 56.050 -1.554 RESID 277 (D): CB 41.128 41.128 40.182 0.946 RESID 278 (E): N 125.411 125.411 119.028 6.383 RESID 278 (E): HA 4.724 4.724 4.541 0.183 RESID 278 (E): C 174.468 174.468 175.418 -0.950 RESID 278 (E): CA 53.412 53.412 54.102 -0.690 RESID 278 (E): CB 30.265 30.265 30.799 -0.534 RESID 279 (P): HA 4.401 4.401 4.413 -0.012 RESID 279 (P): C 176.774 176.774 176.873 -0.099 RESID 279 (P): CA 63.222 63.222 64.359 -1.137 RESID 279 (P): CB 32.237 32.237 32.177 0.060 RESID 280 (S): N 115.767 115.767 110.718 5.049 RESID 280 (S): HA 4.400 4.400 4.455 -0.055 RESID 280 (S): C 174.367 174.367 173.708 0.659 RESID 280 (S): CA 58.311 58.311 59.315 -1.004 RESID 280 (S): CB 63.731 63.731 62.965 0.766 RESID 281 (L): N 123.948 123.948 121.142 2.806 RESID 281 (L): HA 4.376 4.376 4.816 -0.440 RESID 281 (L): C 176.913 176.913 176.304 0.609 RESID 281 (L): CA 55.022 55.022 55.864 -0.842 RESID 281 (L): CB 42.499 42.499 43.740 -1.241 RESID 282 (E): N 121.552 121.552 115.726 5.826 RESID 282 (E): HA 4.247 4.247 4.324 -0.077 RESID 282 (E): C 174.914 174.914 175.793 -0.879 RESID 282 (E): CA 56.369 56.369 56.058 0.311 RESID 282 (E): CB 30.657 30.657 29.841 0.816 N HA C CA CB H RESID 97 (S): 2.300 0.086 -1.221 -4.368 1.358 ----- RESID 98 (P): ----- -0.078 -0.043 -0.336 1.628 ----- RESID 99 (T): -2.413 0.265 0.194 -2.894 2.147 ----- RESID 100 (L): 3.408 -0.044 0.781 0.344 0.405 ----- RESID 101 (Q): -1.789 -0.163 -0.698 0.960 -0.420 ----- RESID 102 (W): 1.981 -0.337 -0.198 3.032 0.135 ----- RESID 103 (Q): -1.168 -0.030 -0.331 1.337 -0.562 ----- RESID 104 (Q): -1.635 -0.040 0.995 0.033 -0.531 ----- RESID 105 (Q): 3.599 0.150 0.274 -0.194 -0.084 ----- RESID 106 (Q): -1.427 -0.199 1.862 -1.214 -2.601 ----- RESID 107 (V): 4.489 -0.187 -0.479 1.769 0.329 ----- RESID 108 (A): 0.908 0.354 1.635 -0.116 0.015 ----- RESID 109 (Q): -0.553 0.054 0.673 -0.085 -0.381 ----- RESID 110 (F): 1.035 0.290 -0.200 -0.748 0.980 ----- RESID 111 (S): -0.695 -0.535 0.651 0.487 0.234 ----- RESID 112 (T): -1.496 -0.423 -0.450 0.615 -0.254 ----- RESID 113 (V): 3.744 0.111 1.194 0.939 0.635 ----- RESID 114 (R): 0.665 -0.255 0.909 1.013 1.328 ----- RESID 115 (Q): 0.954 0.100 0.686 0.500 0.081 ----- RESID 116 (N): 1.953 0.022 0.967 0.207 -0.355 ----- RESID 117 (V): 4.709 -0.149 0.916 1.163 -0.061 ----- RESID 118 (N): -1.107 -0.096 1.078 0.644 0.402 ----- RESID 119 (K): 0.131 0.103 -0.619 -0.302 0.738 ----- RESID 120 (H): -1.289 0.400 -1.090 -0.803 1.850 ----- RESID 121 (R): 2.266 0.098 0.000 0.936 0.384 ----- RESID 122 (S): -1.343 -0.159 0.273 0.854 -0.595 ----- RESID 123 (H): 1.331 -0.235 0.368 0.324 0.003 ----- RESID 124 (W): -0.858 0.152 -0.179 1.012 0.492 ----- RESID 125 (K): -1.044 0.082 -1.284 -0.084 0.426 ----- RESID 126 (S): -2.243 0.024 0.608 -0.128 0.365 ----- RESID 127 (Q): 2.511 -0.372 1.592 -0.724 -1.432 ----- RESID 128 (Q): 0.772 0.030 -0.154 -0.503 -0.252 ----- RESID 129 (L): 2.038 0.452 1.333 -1.897 3.516 ----- RESID 130 (D): 3.757 -0.441 0.643 0.801 -0.851 ----- RESID 131 (S): 1.543 -0.000 0.189 -0.974 -0.345 ----- RESID 132 (N): 5.908 1.117 1.794 1.633 -0.278 ----- RESID 133 (V): 0.044 -0.720 0.464 1.629 -0.862 ----- RESID 134 (T): -2.927 -0.342 0.289 -1.451 -0.169 ----- RESID 135 (M): -1.022 -1.509 -0.842 2.256 -0.806 ----- RESID 136 (P): ----- -0.009 -0.439 -1.278 -1.586 ----- RESID 137 (K): -1.922 0.388 1.423 -0.374 -0.993 ----- RESID 138 (S): 1.529 -0.010 -0.483 2.737 -0.299 ----- RESID 139 (E): -1.223 0.141 -0.255 0.190 -0.286 ----- RESID 140 (D): 0.716 -0.366 -2.110 -1.280 -1.677 ----- RESID 141 (E): 6.250 -1.806 -0.128 -0.872 0.489 ----- RESID 142 (E): -4.880 0.007 0.465 0.255 0.656 ----- RESID 143 (G): 0.860 ----- 1.516 1.091 ----- ----- RESID 144 (W): -1.267 -0.247 0.809 3.557 1.075 ----- RESID 145 (K): 0.257 -0.265 -0.877 1.084 0.281 ----- RESID 146 (K): -2.271 -0.268 0.812 -0.118 0.181 ----- RESID 147 (F): 2.627 -0.189 -2.094 1.316 0.916 ----- RESID 148 (C): -3.343 -0.024 -0.563 -0.628 0.140 ----- RESID 149 (L): -4.618 0.740 0.956 -1.036 -1.038 ----- RESID 150 (G): 0.028 ----- 0.389 -0.277 ----- ----- RESID 151 (E): -2.259 ----- ----- ----- ----- ----- RESID 152 (K): ----- 0.030 -0.053 -0.344 -0.207 ----- RESID 153 (L): 5.098 0.168 -0.107 -1.301 0.790 ----- RESID 154 (C): -0.989 0.202 -1.487 -0.951 0.251 ----- RESID 155 (A): 3.159 0.161 0.866 -0.663 1.261 ----- RESID 156 (D): 3.225 0.033 0.218 -0.070 -2.109 ----- RESID 157 (G): 0.014 ----- -0.361 -0.595 ----- ----- RESID 158 (A): 1.885 0.421 -0.144 0.184 1.794 ----- RESID 159 (V): 0.322 0.376 -0.027 -2.181 0.675 ----- RESID 160 (G): 5.240 ----- -1.347 -0.914 ----- ----- RESID 161 (P): ----- 0.069 0.422 -0.909 0.124 ----- RESID 162 (A): 2.622 -0.071 1.094 -0.188 0.176 ----- RESID 163 (T): -4.840 -0.414 0.269 -1.179 -0.814 ----- RESID 164 (N): 2.531 -0.023 0.097 -0.603 -0.685 ----- RESID 165 (E): -1.317 -0.210 0.988 0.177 1.589 ----- RESID 166 (S): 1.477 -0.083 0.366 1.150 0.168 ----- RESID 167 (P): ----- 0.111 0.902 -0.173 1.395 ----- RESID 168 (G): -2.098 ----- -0.250 0.272 ----- ----- RESID 169 (I): -2.571 0.121 -0.160 -0.775 0.512 ----- RESID 170 (D): -4.155 0.015 -0.327 0.104 -1.497 ----- RESID 171 (Y): -1.191 -0.016 -0.597 -1.388 -0.303 ----- RESID 172 (V): 1.235 -0.003 ----- 0.044 0.516 ----- RESID 173 (Q): 2.199 -0.195 ----- 2.211 1.190 ----- RESID 174 (I): -3.866 0.153 -0.762 0.497 -0.425 ----- RESID 175 (G): 2.378 ----- -1.414 -1.382 ----- ----- RESID 176 (F): -0.220 -0.758 2.606 ----- -0.022 ----- RESID 178 (P): ----- ----- -1.783 -1.877 -6.174 ----- RESID 179 (L): 5.712 -0.602 1.493 -0.587 -1.746 ----- RESID 180 (L): 7.503 -0.259 ----- 0.618 -1.639 ----- RESID 181 (S): ----- ----- -1.333 -0.779 -1.310 ----- RESID 182 (I): -1.199 0.132 0.076 1.346 1.386 ----- RESID 183 (V): -9.249 0.631 1.131 -1.196 0.194 ----- RESID 184 (S): 0.274 0.125 -1.134 1.026 0.724 ----- RESID 185 (R): -1.768 -0.074 -0.053 1.320 0.487 ----- RESID 186 (M): -0.805 0.034 0.824 1.270 4.272 ----- RESID 187 (N): 0.155 0.179 -1.361 -2.233 -3.808 ----- RESID 188 (Q): -1.475 -0.205 0.849 0.506 -0.272 ----- RESID 189 (A): 1.749 -0.023 1.035 -0.047 -0.976 ----- RESID 190 (T): 1.551 -0.140 -1.865 1.304 -0.478 ----- RESID 191 (V): 1.155 -0.298 -0.519 1.671 0.575 ----- RESID 192 (T): -2.622 -0.428 -0.909 0.796 -0.319 ----- RESID 193 (S): 1.850 -0.380 -3.144 1.779 5.348 ----- RESID 194 (V): -3.284 -0.704 1.174 1.016 -1.661 ----- RESID 195 (L): 1.123 0.020 0.936 1.251 0.164 ----- RESID 196 (E): 3.412 0.531 -0.436 0.718 -0.712 ----- RESID 197 (Y): 2.159 0.447 1.775 -1.994 -0.842 ----- RESID 198 (L): -1.176 0.481 0.245 -0.352 -0.181 ----- RESID 199 (S): 2.931 0.103 1.720 1.516 -0.145 ----- RESID 200 (N): 3.142 -0.127 1.486 -0.189 -1.594 ----- RESID 201 (W): 3.675 -0.303 0.522 2.551 -0.160 ----- RESID 202 (F): 1.843 0.149 0.026 -3.905 -5.723 ----- RESID 203 (G): -0.509 ----- -0.366 1.480 ----- ----- RESID 204 (E): -4.279 -0.033 -0.175 -0.771 1.670 ----- RESID 205 (R): 5.644 0.218 -0.740 -3.250 3.719 ----- RESID 206 (D): -3.195 0.411 -0.743 -1.128 1.280 ----- RESID 207 (F): 6.038 -0.752 0.473 2.966 3.071 ----- RESID 208 (T): -2.989 0.739 -0.716 -4.005 0.346 ----- RESID 209 (P): ----- -0.367 0.119 1.434 0.569 ----- RESID 210 (E): -4.067 -0.369 0.556 2.069 -0.760 ----- RESID 211 (L): -1.876 -0.290 -0.818 -0.454 0.589 ----- RESID 212 (G): -0.126 ----- -1.453 1.784 ----- ----- RESID 213 (R): -4.034 -1.363 1.018 0.530 -0.811 ----- RESID 214 (W): -1.675 -0.513 0.221 4.052 -0.249 ----- RESID 215 (L): -3.180 0.329 0.032 0.460 0.553 ----- RESID 216 (Y): 0.635 -0.195 -1.361 0.841 3.075 ----- RESID 217 (A): -1.938 0.058 -0.216 0.879 2.943 ----- RESID 218 (L): -2.956 0.154 0.225 0.224 -0.822 ----- RESID 219 (L): -1.355 0.031 0.927 0.519 0.181 ----- RESID 220 (A): -0.063 -0.392 -0.659 0.350 -0.616 ----- RESID 221 (C): -2.134 -0.179 1.276 1.820 1.584 ----- RESID 222 (L): 1.376 0.049 -0.111 0.782 1.053 ----- RESID 223 (E): 2.709 0.021 -2.599 0.283 0.307 ----- RESID 224 (K): -2.274 0.190 -0.103 -2.656 2.411 ----- RESID 225 (P): ----- 0.087 -0.901 -1.193 2.189 ----- RESID 226 (L): -0.558 -0.348 2.091 0.956 -1.202 ----- RESID 227 (L): 1.019 -0.162 -0.368 1.090 -1.605 ----- RESID 228 (P): ----- 0.163 0.797 0.729 0.145 ----- RESID 229 (E): -0.614 0.028 0.195 0.494 -0.454 ----- RESID 230 (A): -2.094 0.025 -0.774 -0.340 0.905 ----- RESID 231 (H): 0.406 0.027 -1.216 0.633 0.529 ----- RESID 232 (S): -4.415 -0.095 0.667 -0.775 -0.464 ----- RESID 233 (L): 0.503 0.128 1.433 0.247 0.870 ----- RESID 234 (I): -1.833 0.591 0.107 1.364 -0.093 ----- RESID 235 (R): 2.338 0.005 -0.241 0.760 ----- ----- RESID 236 (Q): 1.953 -0.004 0.004 0.082 -0.252 ----- RESID 237 (L): 4.468 0.218 0.370 0.555 1.582 ----- RESID 238 (A): -0.101 -0.065 -0.089 1.226 -0.118 ----- RESID 239 (R): 1.375 -0.086 0.635 1.664 -0.478 ----- RESID 240 (R): 1.282 ----- 0.286 -1.239 ----- ----- RESID 241 (C): -0.167 0.204 0.067 2.327 1.147 ----- RESID 242 (S): -0.294 -0.095 ----- 0.142 -0.346 ----- RESID 243 (E): 1.574 -0.084 1.004 0.214 1.142 ----- RESID 244 (V): -0.543 0.100 0.320 0.055 1.101 ----- RESID 245 (R): 1.253 -0.344 -1.307 1.601 1.671 ----- RESID 246 (L): -2.094 0.143 -0.165 -0.159 0.450 ----- RESID 247 (L): 0.949 0.124 0.314 -0.747 -0.188 ----- RESID 248 (V): -0.688 0.076 -0.373 -0.430 -0.146 ----- RESID 249 (D): -1.452 0.116 -0.024 -0.765 0.720 ----- RESID 250 (S): -1.304 -0.022 -0.183 0.382 0.661 ----- RESID 251 (K): -3.863 0.098 -1.325 -1.159 0.022 ----- RESID 252 (D): -0.320 -0.066 -0.829 0.433 0.059 ----- RESID 253 (D): 2.242 0.006 ----- -0.369 1.726 ----- RESID 254 (E): 8.826 ----- ----- -0.103 -0.421 ----- RESID 255 (R): 1.049 -0.248 -0.348 0.548 ----- ----- RESID 256 (V): -5.749 -0.516 ----- 2.161 -0.398 ----- RESID 257 (P): ----- -0.556 -0.567 -0.647 0.846 ----- RESID 258 (A): -1.880 -0.146 -0.987 0.078 2.852 ----- RESID 259 (L): -1.885 -0.223 -0.170 0.047 -0.401 ----- RESID 260 (N): -1.567 -0.161 1.002 -0.664 -1.091 ----- RESID 261 (L): 2.932 -0.024 -2.396 -2.871 0.179 ----- RESID 262 (L): -0.691 -0.180 0.433 1.641 0.918 ----- RESID 263 (I): -0.867 -0.323 0.514 4.250 3.149 ----- RESID 264 (C): 2.172 0.252 -0.895 -0.933 -0.376 ----- RESID 265 (L): -2.637 0.070 1.593 0.223 -1.149 ----- RESID 266 (V): -0.077 0.196 ----- 1.025 0.826 ----- RESID 267 (S): -1.840 -0.146 0.413 -0.975 0.687 ----- RESID 268 (R): -1.871 0.388 -1.154 -1.673 0.435 ----- RESID 269 (Y): -2.226 0.314 -0.301 1.437 0.692 ----- RESID 270 (F): -0.118 0.328 0.235 -0.756 -1.790 ----- RESID 271 (D): -3.238 0.031 -0.266 0.897 -0.450 ----- RESID 272 (Q): -0.840 0.419 -0.039 -3.740 -2.119 ----- RESID 273 (R): -3.538 -0.352 -0.292 1.165 0.395 ----- RESID 274 (D): -2.947 -0.105 0.146 -0.964 -1.758 ----- RESID 275 (L): -0.239 -0.062 -1.248 0.134 -1.331 ----- RESID 276 (A): -1.188 0.118 1.284 -1.521 0.675 ----- RESID 277 (D): 6.640 0.394 0.756 -1.554 0.946 ----- RESID 278 (E): 6.383 0.183 -0.950 -0.690 -0.534 ----- RESID 279 (P): ----- -0.012 -0.099 -1.137 0.060 ----- RESID 280 (S): 5.049 -0.055 0.659 -1.004 0.766 ----- RESID 281 (L): 2.806 -0.440 0.609 -0.842 -1.241 ----- RESID 282 (E): 5.826 -0.077 -0.879 0.311 0.816 ----- DATA CS_STAT_INFO N RMS: 2.840 ppm Count: 173 Average Difference: -0.181 +/- 2.842 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 181 Average Difference: 0.026 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.966 ppm Count: 177 Average Difference: -0.020 +/- 0.969 ppm DATA CS_STAT_INFO CA RMS: 1.400 ppm Count: 184 Average Difference: -0.076 +/- 1.401 ppm DATA CS_STAT_INFO CB RMS: 1.418 ppm Count: 174 Average Difference: -0.144 +/- 1.415 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 96 (Y): HA 4.500 4.500 4.140 0.360 RESID 96 (Y): C 175.185 175.185 174.459 0.726 RESID 96 (Y): CA 57.577 57.577 58.319 -0.742 RESID 96 (Y): CB 38.975 38.975 38.426 0.549 RESID 97 (S): N 117.165 117.165 118.916 -1.751 RESID 97 (S): HA 4.445 4.445 4.166 0.279 RESID 97 (S): C 172.747 172.747 173.459 -0.712 RESID 97 (S): CA 56.428 56.428 57.896 -1.468 RESID 97 (S): CB 63.554 63.554 62.565 0.989 RESID 98 (P): HA 4.608 4.608 4.426 0.182 RESID 98 (P): C 177.281 177.281 177.068 0.213 RESID 98 (P): CA 62.243 62.243 64.035 -1.792 RESID 98 (P): CB 32.637 32.637 31.835 0.802 RESID 99 (T): N 113.440 113.440 111.379 2.061 RESID 99 (T): HA 4.243 4.243 3.787 0.456 RESID 99 (T): C 175.850 175.850 176.014 -0.164 RESID 99 (T): CA 61.853 61.853 62.987 -1.135 RESID 99 (T): CB 70.651 70.651 68.391 2.260 RESID 100 (L): N 122.812 122.812 120.939 1.873 RESID 100 (L): HA 4.096 4.096 4.065 0.031 RESID 100 (L): C 179.152 179.152 177.900 1.252 RESID 100 (L): CA 58.127 58.127 58.538 -0.411 RESID 100 (L): CB 41.270 41.270 41.899 -0.629 RESID 101 (Q): N 117.908 117.908 118.567 -0.659 RESID 101 (Q): HA 4.126 4.126 4.183 -0.057 RESID 101 (Q): C 178.219 178.219 178.634 -0.415 RESID 101 (Q): CA 59.803 59.803 59.837 -0.034 RESID 101 (Q): CB 28.137 28.137 27.862 0.275 RESID 102 (W): N 121.784 121.784 119.636 2.148 RESID 102 (W): HA 4.155 4.155 4.546 -0.391 RESID 102 (W): C 178.685 178.685 178.947 -0.262 RESID 102 (W): CA 62.579 62.579 58.531 4.048 RESID 102 (W): CB 29.029 29.029 28.941 0.088 RESID 103 (Q): N 117.024 117.024 118.870 -1.846 RESID 103 (Q): HA 3.980 3.980 4.199 -0.219 RESID 103 (Q): C 178.050 178.050 179.114 -1.064 RESID 103 (Q): CA 60.048 60.048 58.407 1.641 RESID 103 (Q): CB 27.808 27.808 28.547 -0.739 RESID 104 (Q): N 117.440 117.440 119.101 -1.661 RESID 104 (Q): HA 3.918 3.918 3.976 -0.058 RESID 104 (Q): C 179.675 179.675 178.281 1.394 RESID 104 (Q): CA 59.003 59.003 58.889 0.114 RESID 104 (Q): CB 28.017 28.017 28.276 -0.259 RESID 105 (Q): N 120.643 120.643 118.205 2.438 RESID 105 (Q): HA 4.048 4.048 3.854 0.194 RESID 105 (Q): C 178.973 178.973 178.637 0.336 RESID 105 (Q): CA 58.756 58.756 58.816 -0.059 RESID 105 (Q): CB 27.881 27.881 28.217 -0.336 RESID 106 (Q): N 117.528 117.528 118.112 -0.584 RESID 106 (Q): HA 3.899 3.899 4.052 -0.153 RESID 106 (Q): C 180.383 180.383 178.263 2.120 RESID 106 (Q): CA 57.248 57.248 58.299 -1.051 RESID 106 (Q): CB 25.974 25.974 28.007 -2.033 RESID 107 (V): N 122.091 122.091 119.598 2.493 RESID 107 (V): HA 3.510 3.510 3.461 0.049 RESID 107 (V): C 177.335 177.335 177.356 -0.021 RESID 107 (V): CA 67.461 67.461 65.386 2.075 RESID 107 (V): CB 31.668 31.668 31.507 0.161 RESID 108 (A): N 123.158 123.158 120.917 2.241 RESID 108 (A): HA 4.214 4.214 3.909 0.305 RESID 108 (A): C 181.095 181.095 179.762 1.333 RESID 108 (A): CA 55.399 55.399 55.554 -0.155 RESID 108 (A): CB 17.894 17.894 18.173 -0.279 RESID 109 (Q): N 117.356 117.356 117.637 -0.281 RESID 109 (Q): HA 4.130 4.130 4.163 -0.033 RESID 109 (Q): C 178.527 178.527 178.412 0.115 RESID 109 (Q): CA 58.554 58.554 58.558 -0.004 RESID 109 (Q): CB 28.292 28.292 28.514 -0.222 RESID 110 (F): N 121.228 121.228 120.434 0.794 RESID 110 (F): HA 4.414 4.414 4.152 0.263 RESID 110 (F): C 177.032 177.032 178.505 -1.473 RESID 110 (F): CA 60.296 60.296 61.195 -0.899 RESID 110 (F): CB 39.876 39.876 38.436 1.440 RESID 111 (S): N 113.322 113.322 114.571 -1.249 RESID 111 (S): HA 3.831 3.831 4.239 -0.408 RESID 111 (S): C 177.382 177.382 176.596 0.786 RESID 111 (S): CA 62.141 62.141 62.125 0.016 RESID 111 (S): CB 62.815 62.815 63.175 -0.360 RESID 112 (T): N 118.330 118.330 119.557 -1.227 RESID 112 (T): HA 3.919 3.919 4.099 -0.180 RESID 112 (T): C 176.028 176.028 176.964 -0.936 RESID 112 (T): CA 66.668 66.668 66.467 0.201 RESID 112 (T): CB 68.590 68.590 68.999 -0.409 RESID 113 (V): N 124.537 124.537 122.054 2.483 RESID 113 (V): HA 3.634 3.634 3.826 -0.192 RESID 113 (V): C 178.449 178.449 177.538 0.911 RESID 113 (V): CA 67.193 67.193 66.307 0.886 RESID 113 (V): CB 31.856 31.856 31.422 0.434 RESID 114 (R): N 118.481 118.481 118.247 0.234 RESID 114 (R): HA 3.533 3.533 3.949 -0.416 RESID 114 (R): C 179.350 179.350 178.855 0.495 RESID 114 (R): CA 60.002 60.002 59.052 0.950 RESID 114 (R): CB 30.391 30.391 29.552 0.839 RESID 115 (Q): N 119.179 119.179 117.571 1.608 RESID 115 (Q): HA 4.089 4.089 4.104 -0.015 RESID 115 (Q): C 178.700 178.700 178.023 0.677 RESID 115 (Q): CA 58.828 58.828 58.142 0.686 RESID 115 (Q): CB 28.230 28.230 27.741 0.489 RESID 116 (N): N 120.054 120.054 118.785 1.269 RESID 116 (N): HA 4.334 4.334 4.299 0.035 RESID 116 (N): C 178.100 178.100 177.500 0.600 RESID 116 (N): CA 56.052 56.052 55.456 0.596 RESID 116 (N): CB 37.526 37.526 38.026 -0.499 RESID 117 (V): N 122.251 122.251 118.352 3.899 RESID 117 (V): HA 3.699 3.699 3.848 -0.149 RESID 117 (V): C 178.103 178.103 176.481 1.622 RESID 117 (V): CA 66.907 66.907 65.988 0.919 RESID 117 (V): CB 31.575 31.575 31.398 0.177 RESID 118 (N): N 116.050 116.050 116.973 -0.923 RESID 118 (N): HA 4.434 4.434 4.545 -0.111 RESID 118 (N): C 178.086 178.086 177.027 1.059 RESID 118 (N): CA 56.501 56.501 55.884 0.617 RESID 118 (N): CB 38.954 38.954 38.768 0.186 RESID 119 (K): N 119.425 119.425 119.184 0.241 RESID 119 (K): HA 4.043 4.043 4.013 0.030 RESID 119 (K): C 178.586 178.586 179.091 -0.505 RESID 119 (K): CA 59.138 59.138 59.273 -0.135 RESID 119 (K): CB 32.884 32.884 32.375 0.509 RESID 120 (H): N 114.200 114.200 115.736 -1.536 RESID 120 (H): HA 5.122 5.122 4.764 0.358 RESID 120 (H): C 175.955 175.955 176.916 -0.961 RESID 120 (H): CA 56.461 56.461 56.324 0.137 RESID 120 (H): CB 31.124 31.124 29.103 2.021 RESID 121 (R): N 122.648 122.648 121.007 1.641 RESID 121 (R): HA 4.262 4.262 4.169 0.093 RESID 121 (R): C 177.934 177.934 178.133 -0.199 RESID 121 (R): CA 61.263 61.263 60.412 0.851 RESID 121 (R): CB 30.398 30.398 30.253 0.145 RESID 122 (S): N 112.283 112.283 113.634 -1.351 RESID 122 (S): HA 4.101 4.101 4.284 -0.183 RESID 122 (S): C 176.528 176.528 176.261 0.267 RESID 122 (S): CA 61.974 61.974 61.528 0.446 RESID 122 (S): CB 62.389 62.389 63.056 -0.667 RESID 123 (H): N 121.322 121.322 120.259 1.063 RESID 123 (H): HA 4.086 4.086 4.297 -0.211 RESID 123 (H): C 177.890 177.890 177.324 0.566 RESID 123 (H): CA 59.262 59.262 59.143 0.119 RESID 123 (H): CB 29.235 29.235 29.330 -0.095 RESID 124 (W): N 120.217 120.217 119.629 0.588 RESID 124 (W): HA 4.188 4.188 3.821 0.367 RESID 124 (W): C 178.275 178.275 178.659 -0.384 RESID 124 (W): CA 60.368 60.368 58.514 1.854 RESID 124 (W): CB 29.688 29.688 29.209 0.479 RESID 125 (K): N 117.737 117.737 118.333 -0.596 RESID 125 (K): HA 4.085 4.085 4.119 -0.034 RESID 125 (K): C 176.317 176.317 177.254 -0.937 RESID 125 (K): CA 58.549 58.549 58.640 -0.091 RESID 125 (K): CB 32.244 32.244 32.236 0.008 RESID 126 (S): N 111.437 111.437 113.732 -2.295 RESID 126 (S): HA 4.404 4.404 4.533 -0.129 RESID 126 (S): C 174.663 174.663 174.405 0.258 RESID 126 (S): CA 58.816 58.816 58.901 -0.085 RESID 126 (S): CB 64.064 64.064 63.114 0.950 RESID 127 (Q): N 121.065 121.065 120.133 0.932 RESID 127 (Q): HA 4.143 4.143 4.596 -0.453 RESID 127 (Q): C 175.675 175.675 175.547 0.128 RESID 127 (Q): CA 54.598 54.598 54.956 -0.358 RESID 127 (Q): CB 29.016 29.016 29.917 -0.901 RESID 128 (Q): N 122.790 122.790 119.102 3.688 RESID 128 (Q): HA 4.168 4.168 4.374 -0.206 RESID 128 (Q): C 176.252 176.252 178.072 -1.820 RESID 128 (Q): CA 56.279 56.279 55.989 0.290 RESID 128 (Q): CB 29.123 29.123 28.954 0.169 RESID 129 (L): N 125.901 125.901 121.245 4.656 RESID 129 (L): HA 4.393 4.393 4.151 0.242 RESID 129 (L): C 177.327 177.327 177.276 0.051 RESID 129 (L): CA 54.367 54.367 57.113 -2.746 RESID 129 (L): CB 43.272 43.272 41.329 1.943 RESID 130 (D): N 123.337 123.337 118.188 5.149 RESID 130 (D): HA 4.527 4.527 4.381 0.146 RESID 130 (D): C 177.425 177.425 178.015 -0.590 RESID 130 (D): CA 55.088 55.088 56.948 -1.860 RESID 130 (D): CB 41.968 41.968 40.180 1.788 RESID 131 (S): N 117.891 117.891 113.252 4.639 RESID 131 (S): HA 4.202 4.202 3.956 0.246 RESID 131 (S): C 174.632 174.632 173.566 1.066 RESID 131 (S): CA 60.465 60.465 60.662 -0.197 RESID 131 (S): CB 63.170 63.170 63.526 -0.356 RESID 132 (N): N 118.046 118.046 113.949 4.097 RESID 132 (N): HA 4.672 4.672 4.512 0.160 RESID 132 (N): C 174.753 174.753 175.617 -0.864 RESID 132 (N): CA 53.673 53.673 52.654 1.019 RESID 132 (N): CB 38.334 38.334 39.796 -1.462 RESID 133 (V): N 121.404 121.404 118.489 2.915 RESID 133 (V): HA 3.787 3.787 3.423 0.364 RESID 133 (V): C 174.893 174.893 173.988 0.905 RESID 133 (V): CA 62.549 62.549 64.103 -1.554 RESID 133 (V): CB 31.879 31.879 30.934 0.945 RESID 134 (T): N 123.751 123.751 118.131 5.620 RESID 134 (T): HA 4.231 4.231 4.393 -0.162 RESID 134 (T): C 173.798 173.798 173.262 0.536 RESID 134 (T): CA 60.795 60.795 62.667 -1.872 RESID 134 (T): CB 69.548 69.548 69.172 0.376 RESID 135 (M): N 126.730 126.730 125.270 1.460 RESID 135 (M): HA 3.330 3.330 4.509 -1.179 RESID 135 (M): C 172.995 172.995 173.485 -0.490 RESID 135 (M): CA 53.714 53.714 51.867 1.847 RESID 135 (M): CB 32.175 32.175 33.328 -1.153 RESID 136 (P): HA 4.071 4.071 4.116 -0.045 RESID 136 (P): C 175.496 175.496 175.746 -0.250 RESID 136 (P): CA 61.536 61.536 62.051 -0.515 RESID 136 (P): CB 30.477 30.477 31.481 -1.004 RESID 137 (K): N 120.647 120.647 122.999 -2.352 RESID 137 (K): HA 4.252 4.252 3.973 0.279 RESID 137 (K): C 179.964 179.964 178.384 1.580 RESID 137 (K): CA 56.651 56.651 57.213 -0.562 RESID 137 (K): CB 32.293 32.293 33.447 -1.154 RESID 138 (S): N 118.929 118.929 117.926 1.003 RESID 138 (S): HA 4.170 4.170 4.710 -0.540 RESID 138 (S): C 175.171 175.171 174.945 0.226 RESID 138 (S): CA 63.324 63.324 61.088 2.236 RESID 138 (S): CB 62.860 62.860 63.540 -0.680 RESID 139 (E): N 117.137 117.137 118.232 -1.095 RESID 139 (E): HA 4.372 4.372 4.331 0.041 RESID 139 (E): C 175.738 175.738 176.431 -0.693 RESID 139 (E): CA 57.543 57.543 57.267 0.276 RESID 139 (E): CB 28.801 28.801 28.837 -0.036 RESID 140 (D): N 121.275 121.275 121.235 0.040 RESID 140 (D): HA 4.626 4.626 4.986 -0.360 RESID 140 (D): C 173.775 173.775 175.769 -1.994 RESID 140 (D): CA 52.445 52.445 53.202 -0.757 RESID 140 (D): CB 39.864 39.864 39.910 -0.047 RESID 141 (E): N 127.790 127.790 122.188 5.602 RESID 141 (E): HA 2.317 2.317 4.005 -1.688 RESID 141 (E): C 177.695 177.695 177.873 -0.178 RESID 141 (E): CA 59.241 59.241 60.870 -1.629 RESID 141 (E): CB 29.779 29.779 29.904 -0.125 RESID 142 (E): N 116.405 116.405 118.799 -2.394 RESID 142 (E): HA 3.921 3.921 4.101 -0.180 RESID 142 (E): C 179.454 179.454 179.037 0.417 RESID 142 (E): CA 58.891 58.891 59.394 -0.503 RESID 142 (E): CB 29.018 29.018 28.569 0.449 RESID 143 (G): N 108.715 108.715 108.307 0.408 RESID 143 (G): C 177.624 177.624 176.333 1.291 RESID 143 (G): CA 47.291 47.291 46.586 0.705 RESID 144 (W): N 123.257 123.257 123.462 -0.205 RESID 144 (W): HA 4.178 4.178 4.326 -0.148 RESID 144 (W): C 178.411 178.411 178.389 0.022 RESID 144 (W): CA 61.970 61.970 60.360 1.610 RESID 144 (W): CB 30.110 30.110 29.848 0.262 RESID 145 (K): N 119.430 119.430 119.332 0.098 RESID 145 (K): HA 3.467 3.467 4.117 -0.650 RESID 145 (K): C 177.648 177.648 178.921 -1.273 RESID 145 (K): CA 61.396 61.396 59.978 1.417 RESID 145 (K): CB 32.320 32.320 32.529 -0.209 RESID 146 (K): N 116.685 116.685 119.145 -2.460 RESID 146 (K): HA 3.753 3.753 4.025 -0.272 RESID 146 (K): C 179.491 179.491 178.976 0.515 RESID 146 (K): CA 59.467 59.467 59.699 -0.232 RESID 146 (K): CB 32.554 32.554 32.385 0.169 RESID 147 (F): N 122.791 122.791 119.954 2.837 RESID 147 (F): HA 4.148 4.148 4.329 -0.181 RESID 147 (F): C 175.416 175.416 176.128 -0.712 RESID 147 (F): CA 61.782 61.782 61.395 0.387 RESID 147 (F): CB 40.396 40.396 39.497 0.899 RESID 148 (C): N 113.276 113.276 117.120 -3.844 RESID 148 (C): HA 4.021 4.021 4.336 -0.315 RESID 148 (C): C 175.146 175.146 176.293 -1.147 RESID 148 (C): CA 62.265 62.265 60.844 1.421 RESID 148 (C): CB 27.880 27.880 29.198 -1.318 RESID 149 (L): N 112.756 112.756 119.472 -6.716 RESID 149 (L): HA 4.218 4.218 3.667 0.551 RESID 149 (L): C 177.534 177.534 175.633 1.901 RESID 149 (L): CA 54.252 54.252 54.205 0.047 RESID 149 (L): CB 41.974 41.974 42.382 -0.408 RESID 150 (G): N 107.092 107.092 105.210 1.882 RESID 150 (G): C 173.375 173.375 172.681 0.694 RESID 150 (G): CA 44.666 44.666 44.641 0.025 RESID 151 (E): N 118.364 118.364 120.972 -2.608 RESID 152 (K): HA 4.106 4.106 4.003 0.103 RESID 152 (K): C 178.231 178.231 177.545 0.686 RESID 152 (K): CA 58.885 58.885 59.550 -0.665 RESID 152 (K): CB 32.213 32.213 32.359 -0.146 RESID 153 (L): N 119.657 119.657 116.083 3.574 RESID 153 (L): HA 4.385 4.385 4.017 0.368 RESID 153 (L): C 178.463 178.463 178.467 -0.004 RESID 153 (L): CA 56.188 56.188 57.422 -1.234 RESID 153 (L): CB 42.157 42.157 40.757 1.400 RESID 154 (C): N 116.158 116.158 114.808 1.350 RESID 154 (C): HA 4.548 4.548 4.239 0.309 RESID 154 (C): C 174.526 174.526 175.501 -0.975 RESID 154 (C): CA 60.472 60.472 59.683 0.789 RESID 154 (C): CB 27.945 27.945 27.530 0.415 RESID 155 (A): N 124.147 124.147 120.986 3.161 RESID 155 (A): HA 4.380 4.380 4.113 0.267 RESID 155 (A): C 177.391 177.391 176.545 0.846 RESID 155 (A): CA 52.727 52.727 53.778 -1.050 RESID 155 (A): CB 19.354 19.354 18.639 0.715 RESID 156 (D): N 119.603 119.603 115.725 3.878 RESID 156 (D): HA 4.608 4.608 4.672 -0.064 RESID 156 (D): C 176.796 176.796 175.928 0.868 RESID 156 (D): CA 54.630 54.630 53.827 0.803 RESID 156 (D): CB 41.169 41.169 42.028 -0.859 RESID 157 (G): N 109.205 109.205 109.048 0.157 RESID 157 (G): C 173.865 173.865 173.331 0.534 RESID 157 (G): CA 45.414 45.414 45.221 0.194 RESID 158 (A): N 123.588 123.588 125.972 -2.384 RESID 158 (A): HA 4.371 4.371 4.571 -0.200 RESID 158 (A): C 177.642 177.642 176.565 1.077 RESID 158 (A): CA 52.464 52.464 51.422 1.042 RESID 158 (A): CB 19.364 19.364 18.309 1.055 RESID 159 (V): N 118.925 118.925 124.390 -5.465 RESID 159 (V): HA 4.172 4.172 3.804 0.368 RESID 159 (V): C 176.331 176.331 175.365 0.966 RESID 159 (V): CA 62.091 62.091 63.150 -1.059 RESID 159 (V): CB 32.935 32.935 31.323 1.612 RESID 160 (G): N 112.655 112.655 116.554 -3.899 RESID 160 (G): C 171.620 171.620 172.092 -0.472 RESID 160 (G): CA 44.473 44.473 45.794 -1.321 RESID 161 (P): HA 4.422 4.422 4.384 0.038 RESID 161 (P): C 176.808 176.808 176.096 0.712 RESID 161 (P): CA 63.101 63.101 63.076 0.025 RESID 161 (P): CB 32.203 32.203 29.852 2.351 RESID 162 (A): N 124.348 124.348 126.843 -2.495 RESID 162 (A): HA 4.380 4.380 4.038 0.342 RESID 162 (A): C 178.026 178.026 176.472 1.554 RESID 162 (A): CA 52.450 52.450 53.079 -0.629 RESID 162 (A): CB 19.240 19.240 18.142 1.098 RESID 163 (T): N 113.128 113.128 115.825 -2.697 RESID 163 (T): HA 4.328 4.328 4.270 0.058 RESID 163 (T): C 174.355 174.355 175.068 -0.713 RESID 163 (T): CA 61.670 61.670 62.474 -0.804 RESID 163 (T): CB 69.971 69.971 69.978 -0.007 RESID 164 (N): N 120.319 120.319 121.253 -0.934 RESID 164 (N): HA 4.697 4.697 4.544 0.153 RESID 164 (N): C 174.988 174.988 175.860 -0.872 RESID 164 (N): CA 53.427 53.427 55.055 -1.628 RESID 164 (N): CB 38.927 38.927 38.516 0.411 RESID 165 (E): N 120.868 120.868 119.511 1.357 RESID 165 (E): HA 4.289 4.289 4.315 -0.026 RESID 165 (E): C 176.177 176.177 175.824 0.353 RESID 165 (E): CA 56.577 56.577 55.763 0.814 RESID 165 (E): CB 30.417 30.417 28.656 1.761 RESID 166 (S): N 117.833 117.833 115.402 2.431 RESID 166 (S): HA 4.740 4.740 4.248 0.492 RESID 166 (S): C 172.694 172.694 173.089 -0.395 RESID 166 (S): CA 56.198 56.198 58.661 -2.463 RESID 166 (S): CB 63.407 63.407 62.341 1.066 RESID 167 (P): HA 4.429 4.429 4.377 0.052 RESID 167 (P): C 177.265 177.265 176.775 0.490 RESID 167 (P): CA 63.422 63.422 63.339 0.083 RESID 167 (P): CB 32.082 32.082 31.857 0.225 RESID 168 (G): N 108.837 108.837 105.864 2.973 RESID 168 (G): C 173.590 173.590 174.683 -1.093 RESID 168 (G): CA 45.059 45.059 44.607 0.452 RESID 169 (I): N 119.691 119.691 117.700 1.991 RESID 169 (I): HA 4.001 4.001 3.876 0.125 RESID 169 (I): C 175.275 175.275 175.350 -0.075 RESID 169 (I): CA 60.878 60.878 62.064 -1.186 RESID 169 (I): CB 38.625 38.625 38.445 0.180 RESID 170 (D): N 124.583 124.583 121.542 3.041 RESID 170 (D): HA 4.552 4.552 4.527 0.025 RESID 170 (D): C 176.515 176.515 176.495 0.020 RESID 170 (D): CA 53.250 53.250 53.138 0.112 RESID 170 (D): CB 40.985 40.985 43.680 -2.695 RESID 171 (Y): N 122.414 122.414 122.946 -0.532 RESID 171 (Y): HA 4.135 4.135 4.120 0.015 RESID 171 (Y): C 177.214 177.214 177.883 -0.669 RESID 171 (Y): CA 58.577 58.577 59.732 -1.155 RESID 171 (Y): CB 36.911 36.911 37.233 -0.322 RESID 172 (V): N 120.335 120.335 119.589 0.746 RESID 172 (V): HA 3.829 3.829 3.720 0.109 RESID 172 (V): CA 64.861 64.861 65.040 -0.179 RESID 172 (V): CB 31.768 31.768 31.375 0.393 RESID 173 (Q): N 118.304 118.304 116.395 1.909 RESID 173 (Q): HA 4.200 4.200 4.412 -0.212 RESID 173 (Q): CA 57.939 57.939 55.906 2.033 RESID 173 (Q): CB 29.689 29.689 28.393 1.296 RESID 174 (I): N 114.015 114.015 120.166 -6.151 RESID 174 (I): HA 4.394 4.394 4.139 0.255 RESID 174 (I): C 175.688 175.688 176.278 -0.590 RESID 174 (I): CA 61.928 61.928 60.032 1.896 RESID 174 (I): CB 39.316 39.316 38.801 0.515 RESID 175 (G): N 112.321 112.321 108.612 3.709 RESID 175 (G): C 172.615 172.615 174.102 -1.487 RESID 175 (G): CA 44.282 44.282 45.287 -1.005 RESID 176 (F): N 122.188 122.188 122.113 0.075 RESID 176 (F): HA 4.188 4.188 4.808 -0.620 RESID 176 (F): C 176.978 176.978 174.317 2.661 RESID 176 (F): CB 38.848 38.848 39.525 -0.677 RESID 178 (P): C 174.133 174.133 175.685 -1.552 RESID 178 (P): CA 61.575 61.575 63.447 -1.872 RESID 178 (P): CB 25.894 25.894 31.984 -6.090 RESID 179 (L): N 123.609 123.609 121.314 2.295 RESID 179 (L): HA 3.950 3.950 4.680 -0.730 RESID 179 (L): C 178.367 178.367 177.842 0.525 RESID 179 (L): CA 54.063 54.063 53.123 0.940 RESID 179 (L): CB 40.990 40.990 45.688 -4.697 RESID 180 (L): N 128.572 128.572 119.755 8.817 RESID 180 (L): HA 3.828 3.828 3.958 -0.130 RESID 180 (L): CA 58.807 58.807 57.838 0.969 RESID 180 (L): CB 40.276 40.276 41.694 -1.418 RESID 181 (S): C 174.642 174.642 175.527 -0.885 RESID 181 (S): CA 60.987 60.987 60.371 0.616 RESID 181 (S): CB 61.741 61.741 61.780 -0.039 RESID 182 (I): N 119.605 119.605 122.435 -2.830 RESID 182 (I): HA 4.149 4.149 3.744 0.405 RESID 182 (I): C 177.877 177.877 177.846 0.031 RESID 182 (I): CA 64.361 64.361 64.462 -0.101 RESID 182 (I): CB 39.646 39.646 38.376 1.270 RESID 183 (V): N 110.797 110.797 117.843 -7.046 RESID 183 (V): HA 4.243 4.243 3.659 0.584 RESID 183 (V): C 179.893 179.893 177.196 2.697 RESID 183 (V): CA 65.075 65.075 65.785 -0.711 RESID 183 (V): CB 30.986 30.986 31.242 -0.256 RESID 184 (S): N 115.563 115.563 112.823 2.740 RESID 184 (S): HA 4.174 4.174 4.232 -0.058 RESID 184 (S): C 173.984 173.984 175.434 -1.450 RESID 184 (S): CA 62.253 62.253 60.075 2.178 RESID 184 (S): CB 63.338 63.338 63.510 -0.172 RESID 185 (R): N 116.202 116.202 120.144 -3.942 RESID 185 (R): HA 4.243 4.243 4.335 -0.092 RESID 185 (R): C 176.021 176.021 176.743 -0.722 RESID 185 (R): CA 56.203 56.203 56.403 -0.200 RESID 185 (R): CB 31.515 31.515 30.497 1.018 RESID 186 (M): N 119.479 119.479 120.276 -0.797 RESID 186 (M): HA 4.416 4.416 4.380 0.036 RESID 186 (M): C 175.734 175.734 175.798 -0.064 RESID 186 (M): CA 55.830 55.830 54.820 1.010 RESID 186 (M): CB 34.738 34.738 32.383 2.355 RESID 187 (N): N 123.186 123.186 122.175 1.011 RESID 187 (N): HA 4.750 4.750 4.547 0.203 RESID 187 (N): C 175.022 175.022 176.429 -1.407 RESID 187 (N): CA 51.625 51.625 53.365 -1.740 RESID 187 (N): CB 37.533 37.533 40.033 -2.500 RESID 188 (Q): N 117.929 117.929 122.498 -4.569 RESID 188 (Q): HA 3.893 3.893 4.029 -0.136 RESID 188 (Q): C 178.714 178.714 177.859 0.855 RESID 188 (Q): CA 59.063 59.063 59.721 -0.658 RESID 188 (Q): CB 28.347 28.347 28.510 -0.163 RESID 189 (A): N 123.962 123.962 119.061 4.901 RESID 189 (A): HA 4.044 4.044 4.087 -0.043 RESID 189 (A): C 180.198 180.198 179.446 0.752 RESID 189 (A): CA 55.111 55.111 55.003 0.108 RESID 189 (A): CB 17.659 17.659 18.220 -0.561 RESID 190 (T): N 117.279 117.279 114.375 2.904 RESID 190 (T): HA 3.710 3.710 3.812 -0.102 RESID 190 (T): C 174.750 174.750 176.473 -1.723 RESID 190 (T): CA 67.393 67.393 65.797 1.595 RESID 190 (T): CB 68.105 68.105 68.465 -0.360 RESID 191 (V): N 122.239 122.239 120.756 1.483 RESID 191 (V): HA 3.186 3.186 3.483 -0.297 RESID 191 (V): C 176.882 176.882 177.150 -0.268 RESID 191 (V): CA 67.527 67.527 65.977 1.550 RESID 191 (V): CB 32.123 32.123 31.048 1.075 RESID 192 (T): N 111.894 111.894 114.817 -2.923 RESID 192 (T): HA 3.459 3.459 3.874 -0.415 RESID 192 (T): C 175.666 175.666 176.770 -1.104 RESID 192 (T): CA 67.533 67.533 66.737 0.795 RESID 192 (T): CB 68.248 68.248 68.476 -0.228 RESID 193 (S): N 118.686 118.686 117.198 1.488 RESID 193 (S): HA 3.713 3.713 4.214 -0.501 RESID 193 (S): C 173.226 173.226 175.839 -2.613 RESID 193 (S): CA 62.746 62.746 61.257 1.489 RESID 193 (S): CB 68.162 68.162 62.508 5.654 RESID 194 (V): N 120.000 120.000 121.883 -1.883 RESID 194 (V): HA 2.900 2.900 3.423 -0.523 RESID 194 (V): C 177.845 177.845 176.734 1.111 RESID 194 (V): CA 66.958 66.958 66.307 0.651 RESID 194 (V): CB 30.114 30.114 31.890 -1.776 RESID 195 (L): N 120.329 120.329 117.936 2.393 RESID 195 (L): HA 3.821 3.821 3.910 -0.089 RESID 195 (L): C 178.974 178.974 177.682 1.292 RESID 195 (L): CA 58.551 58.551 57.352 1.199 RESID 195 (L): CB 41.636 41.636 41.567 0.069 RESID 196 (E): N 122.806 122.806 118.108 4.698 RESID 196 (E): HA 4.399 4.399 3.809 0.590 RESID 196 (E): C 178.134 178.134 178.724 -0.590 RESID 196 (E): CA 59.992 59.992 59.160 0.832 RESID 196 (E): CB 28.155 28.155 28.892 -0.737 RESID 197 (Y): N 120.410 120.410 118.557 1.853 RESID 197 (Y): HA 4.657 4.657 3.867 0.790 RESID 197 (Y): C 179.872 179.872 177.511 2.361 RESID 197 (Y): CA 57.821 57.821 58.464 -0.643 RESID 197 (Y): CB 36.786 36.786 37.590 -0.804 RESID 198 (L): N 117.434 117.434 118.821 -1.387 RESID 198 (L): HA 4.226 4.226 3.781 0.445 RESID 198 (L): C 179.537 179.537 179.155 0.382 RESID 198 (L): CA 57.633 57.633 57.284 0.349 RESID 198 (L): CB 40.866 40.866 40.329 0.537 RESID 199 (S): N 117.148 117.148 114.667 2.481 RESID 199 (S): HA 4.345 4.345 3.921 0.424 RESID 199 (S): C 177.663 177.663 176.273 1.390 RESID 199 (S): CA 62.939 62.939 61.346 1.593 RESID 199 (S): CB 62.782 62.782 62.957 -0.175 RESID 200 (N): N 122.493 122.493 118.898 3.595 RESID 200 (N): HA 4.533 4.533 4.430 0.103 RESID 200 (N): C 178.804 178.804 177.484 1.320 RESID 200 (N): CA 55.638 55.638 55.339 0.299 RESID 200 (N): CB 36.952 36.952 37.946 -0.994 RESID 201 (W): N 122.614 122.614 117.836 4.778 RESID 201 (W): HA 4.282 4.282 4.479 -0.197 RESID 201 (W): C 177.974 177.974 177.537 0.437 RESID 201 (W): CA 61.575 61.575 57.933 3.642 RESID 201 (W): CB 29.515 29.515 30.088 -0.573 RESID 202 (F): N 117.552 117.552 116.580 0.972 RESID 202 (F): HA 4.523 4.523 4.033 0.490 RESID 202 (F): C 176.984 176.984 174.938 2.046 RESID 202 (F): CA 55.453 55.453 59.685 -4.232 RESID 202 (F): CB 34.368 34.368 37.975 -3.607 RESID 203 (G): N 105.565 105.565 105.595 -0.030 RESID 203 (G): C 173.537 173.537 173.559 -0.022 RESID 203 (G): CA 46.927 46.927 45.698 1.229 RESID 204 (E): N 114.625 114.625 118.528 -3.903 RESID 204 (E): HA 4.474 4.474 3.946 0.528 RESID 204 (E): C 175.819 175.819 175.716 0.103 RESID 204 (E): CA 55.343 55.343 56.941 -1.597 RESID 204 (E): CB 31.802 31.802 29.810 1.992 RESID 205 (R): N 120.645 120.645 119.451 1.194 RESID 205 (R): HA 4.474 4.474 4.164 0.310 RESID 205 (R): C 173.825 173.825 174.836 -1.011 RESID 205 (R): CA 54.214 54.214 57.461 -3.247 RESID 205 (R): CB 32.010 32.010 30.111 1.899 RESID 206 (D): N 116.772 116.772 119.451 -2.679 RESID 206 (D): HA 4.815 4.815 4.424 0.391 RESID 206 (D): C 175.551 175.551 176.370 -0.819 RESID 206 (D): CA 52.886 52.886 52.426 0.460 RESID 206 (D): CB 42.347 42.347 42.727 -0.380 RESID 207 (F): N 119.579 119.579 114.024 5.555 RESID 207 (F): HA 4.032 4.032 4.085 -0.053 RESID 207 (F): C 174.703 174.703 174.227 0.476 RESID 207 (F): CA 60.171 60.171 58.747 1.424 RESID 207 (F): CB 40.892 40.892 36.616 4.276 RESID 208 (T): N 116.552 116.552 116.669 -0.117 RESID 208 (T): HA 4.891 4.891 3.569 1.322 RESID 208 (T): C 173.413 173.413 174.164 -0.751 RESID 208 (T): CA 57.953 57.953 63.661 -5.708 RESID 208 (T): CB 70.342 70.342 69.334 1.008 RESID 209 (P): HA 4.251 4.251 4.251 -0.000 RESID 209 (P): C 177.241 177.241 178.190 -0.949 RESID 209 (P): CA 65.267 65.267 65.149 0.118 RESID 209 (P): CB 32.154 32.154 31.706 0.448 RESID 210 (E): N 115.808 115.808 118.288 -2.480 RESID 210 (E): HA 3.852 3.852 4.128 -0.276 RESID 210 (E): C 179.293 179.293 178.393 0.900 RESID 210 (E): CA 61.174 61.174 58.907 2.267 RESID 210 (E): CB 28.343 28.343 29.547 -1.204 RESID 211 (L): N 117.946 117.946 121.027 -3.081 RESID 211 (L): HA 3.848 3.848 4.051 -0.203 RESID 211 (L): C 178.109 178.109 178.621 -0.512 RESID 211 (L): CA 57.588 57.588 58.587 -1.000 RESID 211 (L): CB 41.805 41.805 41.807 -0.002 RESID 212 (G): N 106.403 106.403 105.524 0.879 RESID 212 (G): C 174.564 174.564 175.883 -1.319 RESID 212 (G): CA 48.868 48.868 47.249 1.619 RESID 213 (R): N 118.309 118.309 122.497 -4.188 RESID 213 (R): HA 2.890 2.890 4.336 -1.446 RESID 213 (R): C 179.327 179.327 178.147 1.180 RESID 213 (R): CA 59.772 59.772 59.445 0.327 RESID 213 (R): CB 29.460 29.460 30.341 -0.881 RESID 214 (W): N 118.741 118.741 120.628 -1.887 RESID 214 (W): HA 3.958 3.958 4.252 -0.294 RESID 214 (W): C 178.237 178.237 177.984 0.253 RESID 214 (W): CA 62.810 62.810 59.409 3.401 RESID 214 (W): CB 30.051 30.051 30.411 -0.360 RESID 215 (L): N 117.952 117.952 121.495 -3.543 RESID 215 (L): HA 4.011 4.011 3.757 0.254 RESID 215 (L): C 178.146 178.146 178.128 0.018 RESID 215 (L): CA 58.689 58.689 58.802 -0.113 RESID 215 (L): CB 42.080 42.080 41.851 0.229 RESID 216 (Y): N 117.989 117.989 116.542 1.447 RESID 216 (Y): HA 3.802 3.802 4.052 -0.250 RESID 216 (Y): C 176.129 176.129 176.794 -0.665 RESID 216 (Y): CA 62.616 62.616 60.007 2.609 RESID 216 (Y): CB 40.457 40.457 36.850 3.607 RESID 217 (A): N 119.701 119.701 121.510 -1.809 RESID 217 (A): HA 3.903 3.903 3.622 0.281 RESID 217 (A): C 179.065 179.065 178.649 0.416 RESID 217 (A): CA 55.265 55.265 53.950 1.315 RESID 217 (A): CB 20.303 20.303 17.321 2.982 RESID 218 (L): N 116.571 116.571 117.949 -1.378 RESID 218 (L): HA 4.018 4.018 3.796 0.222 RESID 218 (L): C 179.727 179.727 179.174 0.553 RESID 218 (L): CA 58.455 58.455 57.856 0.599 RESID 218 (L): CB 41.090 41.090 41.889 -0.799 RESID 219 (L): N 117.767 117.767 120.284 -2.517 RESID 219 (L): HA 4.033 4.033 3.823 0.210 RESID 219 (L): C 179.957 179.957 178.840 1.117 RESID 219 (L): CA 58.289 58.289 58.059 0.230 RESID 219 (L): CB 41.198 41.198 40.733 0.465 RESID 220 (A): N 120.157 120.157 119.276 0.881 RESID 220 (A): HA 3.634 3.634 3.974 -0.340 RESID 220 (A): C 177.257 177.257 177.567 -0.310 RESID 220 (A): CA 54.629 54.629 54.066 0.563 RESID 220 (A): CB 17.526 17.526 17.694 -0.168 RESID 221 (C): N 112.095 112.095 114.991 -2.896 RESID 221 (C): HA 4.215 4.215 4.324 -0.109 RESID 221 (C): C 175.443 175.443 174.548 0.895 RESID 221 (C): CA 60.730 60.730 59.064 1.666 RESID 221 (C): CB 29.176 29.176 28.303 0.873 RESID 222 (L): N 123.837 123.837 122.265 1.572 RESID 222 (L): HA 4.443 4.443 4.398 0.045 RESID 222 (L): C 176.700 176.700 176.548 0.152 RESID 222 (L): CA 55.541 55.541 54.674 0.867 RESID 222 (L): CB 43.127 43.127 42.010 1.117 RESID 223 (E): N 127.156 127.156 123.401 3.755 RESID 223 (E): HA 4.287 4.287 4.396 -0.109 RESID 223 (E): C 175.048 175.048 177.276 -2.228 RESID 223 (E): CA 56.599 56.599 55.596 1.002 RESID 223 (E): CB 30.868 30.868 30.497 0.371 RESID 224 (K): N 119.284 119.284 119.996 -0.712 RESID 224 (K): HA 4.442 4.442 4.322 0.120 RESID 224 (K): C 175.151 175.151 175.572 -0.421 RESID 224 (K): CA 54.211 54.211 57.895 -3.684 RESID 224 (K): CB 33.633 33.633 31.394 2.239 RESID 225 (P): HA 4.512 4.512 4.447 0.065 RESID 225 (P): C 175.713 175.713 176.525 -0.812 RESID 225 (P): CA 61.820 61.820 63.030 -1.210 RESID 225 (P): CB 34.313 34.313 32.105 2.208 RESID 226 (L): N 122.647 122.647 122.815 -0.168 RESID 226 (L): HA 4.365 4.365 4.492 -0.127 RESID 226 (L): C 178.558 178.558 176.538 2.020 RESID 226 (L): CA 55.079 55.079 53.653 1.426 RESID 226 (L): CB 42.583 42.583 43.093 -0.510 RESID 227 (L): N 125.533 125.533 125.071 0.462 RESID 227 (L): HA 4.563 4.563 4.515 0.048 RESID 227 (L): C 176.406 176.406 176.868 -0.462 RESID 227 (L): CA 53.812 53.812 53.414 0.398 RESID 227 (L): CB 40.202 40.202 41.827 -1.625 RESID 228 (P): HA 4.295 4.295 4.201 0.094 RESID 228 (P): C 179.449 179.449 178.717 0.732 RESID 228 (P): CA 66.350 66.350 65.848 0.502 RESID 228 (P): CB 31.957 31.957 31.960 -0.003 RESID 229 (E): N 116.897 116.897 117.865 -0.968 RESID 229 (E): HA 4.121 4.121 4.093 0.028 RESID 229 (E): C 178.771 178.771 178.261 0.510 RESID 229 (E): CA 59.886 59.886 59.526 0.360 RESID 229 (E): CB 28.516 28.516 28.945 -0.429 RESID 230 (A): N 121.490 121.490 122.625 -1.135 RESID 230 (A): HA 4.063 4.063 3.921 0.142 RESID 230 (A): C 178.464 178.464 179.685 -1.221 RESID 230 (A): CA 54.786 54.786 55.012 -0.226 RESID 230 (A): CB 19.294 19.294 17.954 1.340 RESID 231 (H): N 118.035 118.035 116.903 1.132 RESID 231 (H): HA 4.003 4.003 4.183 -0.180 RESID 231 (H): C 176.548 176.548 177.915 -1.367 RESID 231 (H): CA 60.035 60.035 58.272 1.763 RESID 231 (H): CB 30.636 30.636 29.571 1.065 RESID 232 (S): N 111.430 111.430 116.464 -5.034 RESID 232 (S): HA 4.055 4.055 4.060 -0.005 RESID 232 (S): C 177.604 177.604 176.778 0.826 RESID 232 (S): CA 61.562 61.562 61.991 -0.429 RESID 232 (S): CB 62.659 62.659 63.163 -0.503 RESID 233 (L): N 121.487 121.487 121.117 0.370 RESID 233 (L): HA 4.124 4.124 3.950 0.174 RESID 233 (L): C 179.954 179.954 178.492 1.462 RESID 233 (L): CA 57.882 57.882 57.825 0.057 RESID 233 (L): CB 42.690 42.690 41.769 0.921 RESID 234 (I): N 113.730 113.730 115.524 -1.794 RESID 234 (I): HA 4.022 4.022 3.531 0.491 RESID 234 (I): C 177.628 177.628 177.685 -0.057 RESID 234 (I): CA 65.837 65.837 64.555 1.282 RESID 234 (I): CB 36.769 36.769 37.212 -0.443 RESID 235 (R): N 121.994 121.994 119.449 2.545 RESID 235 (R): HA 3.812 3.812 3.816 -0.004 RESID 235 (R): C 178.236 178.236 178.324 -0.088 RESID 235 (R): CA 60.358 60.358 59.522 0.836 RESID 236 (Q): N 119.391 119.391 117.558 1.833 RESID 236 (Q): HA 4.035 4.035 4.051 -0.016 RESID 236 (Q): C 178.759 178.759 178.794 -0.035 RESID 236 (Q): CA 58.802 58.802 58.799 0.003 RESID 236 (Q): CB 28.119 28.119 28.422 -0.302 RESID 237 (L): N 121.178 121.178 116.335 4.843 RESID 237 (L): HA 4.347 4.347 4.142 0.205 RESID 237 (L): C 179.032 179.032 178.704 0.328 RESID 237 (L): CA 58.030 58.030 57.595 0.435 RESID 237 (L): CB 42.065 42.065 40.672 1.393 RESID 238 (A): N 121.754 121.754 122.178 -0.424 RESID 238 (A): HA 3.951 3.951 4.046 -0.095 RESID 238 (A): C 179.520 179.520 179.615 -0.095 RESID 238 (A): CA 55.894 55.894 54.815 1.079 RESID 238 (A): CB 18.162 18.162 18.324 -0.162 RESID 239 (R): N 118.120 118.120 115.774 2.346 RESID 239 (R): HA 4.010 4.010 4.165 -0.155 RESID 239 (R): C 179.055 179.055 178.601 0.454 RESID 239 (R): CA 59.883 59.883 57.845 2.038 RESID 239 (R): CB 29.546 29.546 29.593 -0.047 RESID 240 (R): N 121.372 121.372 119.610 1.762 RESID 240 (R): C 178.491 178.491 178.848 -0.357 RESID 240 (R): CA 57.808 57.808 58.128 -0.320 RESID 241 (C): N 116.184 116.184 118.030 -1.846 RESID 241 (C): HA 4.178 4.178 4.221 -0.043 RESID 241 (C): C 176.551 176.551 176.470 0.081 RESID 241 (C): CA 64.845 64.845 63.461 1.384 RESID 241 (C): CB 27.364 27.364 27.011 0.353 RESID 242 (S): N 114.697 114.697 114.503 0.194 RESID 242 (S): HA 3.986 3.986 4.142 -0.156 RESID 242 (S): CA 62.000 62.000 62.216 -0.216 RESID 242 (S): CB 62.769 62.769 62.978 -0.209 RESID 243 (E): N 122.380 122.380 121.103 1.277 RESID 243 (E): HA 4.023 4.023 4.119 -0.096 RESID 243 (E): C 179.484 179.484 178.209 1.275 RESID 243 (E): CA 59.394 59.394 59.010 0.384 RESID 243 (E): CB 30.009 30.009 28.911 1.098 RESID 244 (V): N 118.336 118.336 119.979 -1.643 RESID 244 (V): HA 3.723 3.723 3.644 0.079 RESID 244 (V): C 178.304 178.304 178.261 0.043 RESID 244 (V): CA 65.967 65.967 66.002 -0.035 RESID 244 (V): CB 31.601 31.601 31.200 0.401 RESID 245 (R): N 120.212 120.212 117.691 2.521 RESID 245 (R): HA 3.728 3.728 3.999 -0.271 RESID 245 (R): C 177.255 177.255 178.004 -0.749 RESID 245 (R): CA 59.586 59.586 58.687 0.899 RESID 245 (R): CB 30.794 30.794 29.452 1.342 RESID 246 (L): N 116.383 116.383 117.563 -1.180 RESID 246 (L): HA 4.189 4.189 4.033 0.156 RESID 246 (L): C 178.279 178.279 178.519 -0.240 RESID 246 (L): CA 56.764 56.764 56.534 0.230 RESID 246 (L): CB 42.330 42.330 42.000 0.330 RESID 247 (L): N 117.433 117.433 117.049 0.384 RESID 247 (L): HA 4.339 4.339 4.188 0.151 RESID 247 (L): C 177.930 177.930 177.727 0.203 RESID 247 (L): CA 55.024 55.024 55.868 -0.844 RESID 247 (L): CB 42.254 42.254 42.311 -0.057 RESID 248 (V): N 118.009 118.009 119.028 -1.019 RESID 248 (V): HA 4.007 4.007 3.787 0.220 RESID 248 (V): C 176.093 176.093 175.785 0.308 RESID 248 (V): CA 62.753 62.753 64.044 -1.291 RESID 248 (V): CB 32.142 32.142 32.032 0.110 RESID 249 (D): N 123.889 123.889 123.959 -0.070 RESID 249 (D): HA 4.639 4.639 4.554 0.085 RESID 249 (D): C 176.171 176.171 175.427 0.744 RESID 249 (D): CA 55.031 55.031 54.250 0.781 RESID 249 (D): CB 42.089 42.089 41.376 0.713 RESID 250 (S): N 113.509 113.509 116.111 -2.602 RESID 250 (S): HA 4.592 4.592 4.551 0.041 RESID 250 (S): C 174.673 174.673 175.070 -0.397 RESID 250 (S): CA 57.626 57.626 57.269 0.357 RESID 250 (S): CB 64.536 64.536 65.512 -0.976 RESID 251 (K): N 123.089 123.089 125.403 -2.314 RESID 251 (K): HA 4.065 4.065 4.188 -0.123 RESID 251 (K): C 175.837 175.837 175.929 -0.092 RESID 251 (K): CA 57.490 57.490 58.617 -1.127 RESID 251 (K): CB 32.100 32.100 31.903 0.197 RESID 252 (D): N 117.431 117.431 119.111 -1.680 RESID 252 (D): HA 4.624 4.624 4.628 -0.004 RESID 252 (D): C 175.468 175.468 176.393 -0.925 RESID 252 (D): CA 54.110 54.110 54.258 -0.148 RESID 252 (D): CB 41.098 41.098 40.321 0.777 RESID 253 (D): N 122.247 122.247 119.554 2.693 RESID 253 (D): HA 4.452 4.452 4.183 0.269 RESID 253 (D): CA 55.120 55.120 56.579 -1.459 RESID 253 (D): CB 43.601 43.601 41.223 2.378 RESID 254 (E): N 126.031 126.031 115.205 10.826 RESID 254 (E): CA 58.628 58.628 56.846 1.782 RESID 254 (E): CB 29.695 29.695 29.975 -0.280 RESID 255 (R): N 119.113 119.113 120.077 -0.964 RESID 255 (R): HA 4.187 4.187 4.528 -0.341 RESID 255 (R): C 177.334 177.334 177.254 0.080 RESID 255 (R): CA 58.540 58.540 57.561 0.979 RESID 256 (V): N 116.595 116.595 121.940 -5.345 RESID 256 (V): HA 3.325 3.325 3.646 -0.321 RESID 256 (V): CA 69.497 69.497 68.531 0.966 RESID 256 (V): CB 29.501 29.501 29.249 0.252 RESID 257 (P): HA 3.578 3.578 4.080 -0.502 RESID 257 (P): C 177.704 177.704 178.391 -0.687 RESID 257 (P): CA 66.171 66.171 66.531 -0.360 RESID 257 (P): CB 31.669 31.669 30.650 1.019 RESID 258 (A): N 117.252 117.252 120.471 -3.219 RESID 258 (A): HA 3.950 3.950 4.118 -0.168 RESID 258 (A): C 179.046 179.046 180.182 -1.136 RESID 258 (A): CA 55.122 55.122 54.992 0.131 RESID 258 (A): CB 21.015 21.015 18.186 2.829 RESID 259 (L): N 117.741 117.741 118.537 -0.796 RESID 259 (L): HA 3.759 3.759 3.914 -0.155 RESID 259 (L): C 178.676 178.676 179.171 -0.495 RESID 259 (L): CA 58.027 58.027 57.951 0.076 RESID 259 (L): CB 41.256 41.256 41.939 -0.683 RESID 260 (N): N 116.085 116.085 117.665 -1.580 RESID 260 (N): HA 4.182 4.182 4.400 -0.218 RESID 260 (N): C 178.872 178.872 177.645 1.227 RESID 260 (N): CA 55.750 55.750 55.723 0.027 RESID 260 (N): CB 37.615 37.615 38.730 -1.115 RESID 261 (L): N 122.547 122.547 121.613 0.934 RESID 261 (L): HA 4.163 4.163 4.076 0.087 RESID 261 (L): C 176.074 176.074 177.788 -1.714 RESID 261 (L): CA 54.422 54.422 58.499 -4.077 RESID 261 (L): CB 41.084 41.084 42.200 -1.116 RESID 262 (L): N 118.924 118.924 116.208 2.716 RESID 262 (L): HA 3.913 3.913 4.139 -0.226 RESID 262 (L): C 178.947 178.947 178.942 0.005 RESID 262 (L): CA 58.994 58.994 57.825 1.169 RESID 262 (L): CB 42.038 42.038 41.008 1.030 RESID 263 (I): N 117.776 117.776 119.737 -1.961 RESID 263 (I): HA 3.429 3.429 3.814 -0.385 RESID 263 (I): C 178.496 178.496 177.798 0.698 RESID 263 (I): CA 66.981 66.981 62.960 4.021 RESID 263 (I): CB 39.130 39.130 36.477 2.653 RESID 264 (C): N 121.278 121.278 118.316 2.962 RESID 264 (C): HA 4.395 4.395 4.110 0.285 RESID 264 (C): C 176.124 176.124 176.860 -0.736 RESID 264 (C): CA 61.571 61.571 63.781 -2.210 RESID 264 (C): CB 25.955 25.955 27.652 -1.697 RESID 265 (L): N 118.506 118.506 121.558 -3.052 RESID 265 (L): HA 3.963 3.963 3.833 0.130 RESID 265 (L): C 180.274 180.274 178.202 2.072 RESID 265 (L): CA 58.427 58.427 57.747 0.680 RESID 265 (L): CB 40.785 40.785 41.576 -0.791 RESID 266 (V): N 118.351 118.351 118.335 0.016 RESID 266 (V): HA 3.813 3.813 3.564 0.249 RESID 266 (V): CA 68.205 68.205 67.103 1.102 RESID 266 (V): CB 32.256 32.256 31.561 0.696 RESID 267 (S): N 112.360 112.360 114.043 -1.683 RESID 267 (S): HA 4.051 4.051 4.365 -0.314 RESID 267 (S): C 175.589 175.589 175.955 -0.366 RESID 267 (S): CA 60.618 60.618 61.276 -0.658 RESID 267 (S): CB 63.778 63.778 63.116 0.662 RESID 268 (R): N 116.867 116.867 120.308 -3.441 RESID 268 (R): HA 4.580 4.580 4.238 0.342 RESID 268 (R): C 177.681 177.681 178.268 -0.587 RESID 268 (R): CA 56.455 56.455 57.812 -1.357 RESID 268 (R): CB 31.050 31.050 30.094 0.956 RESID 269 (Y): N 119.113 119.113 121.017 -1.904 RESID 269 (Y): HA 4.297 4.297 4.319 -0.022 RESID 269 (Y): C 175.992 175.992 177.674 -1.682 RESID 269 (Y): CA 61.927 61.927 60.974 0.953 RESID 269 (Y): CB 39.007 39.007 38.900 0.107 RESID 270 (F): N 113.253 113.253 119.408 -6.155 RESID 270 (F): HA 4.473 4.473 4.311 0.162 RESID 270 (F): C 175.642 175.642 176.543 -0.901 RESID 270 (F): CA 59.203 59.203 58.982 0.221 RESID 270 (F): CB 38.372 38.372 39.412 -1.040 RESID 271 (D): N 112.615 112.615 117.091 -4.476 RESID 271 (D): HA 4.346 4.346 4.045 0.301 RESID 271 (D): C 175.421 175.421 175.152 0.269 RESID 271 (D): CA 56.329 56.329 56.339 -0.010 RESID 271 (D): CB 39.489 39.489 39.067 0.422 RESID 272 (Q): N 118.604 118.604 120.960 -2.356 RESID 272 (Q): HA 4.756 4.756 3.880 0.876 RESID 272 (Q): C 176.580 176.580 176.803 -0.223 RESID 272 (Q): CA 52.056 52.056 56.293 -4.237 RESID 272 (Q): CB 26.224 26.224 28.024 -1.800 RESID 273 (R): N 120.769 120.769 125.733 -4.964 RESID 273 (R): HA 3.877 3.877 4.252 -0.375 RESID 273 (R): C 177.294 177.294 177.356 -0.062 RESID 273 (R): CA 59.150 59.150 57.555 1.595 RESID 273 (R): CB 30.249 30.249 29.506 0.743 RESID 274 (D): N 116.531 116.531 119.522 -2.991 RESID 274 (D): HA 4.394 4.394 4.487 -0.093 RESID 274 (D): C 176.287 176.287 177.454 -1.167 RESID 274 (D): CA 55.013 55.013 56.399 -1.386 RESID 274 (D): CB 38.743 38.743 39.624 -0.881 RESID 275 (L): N 119.449 119.449 119.194 0.255 RESID 275 (L): HA 4.422 4.422 4.365 0.057 RESID 275 (L): C 175.775 175.775 177.564 -1.789 RESID 275 (L): CA 53.986 53.986 54.438 -0.452 RESID 275 (L): CB 41.189 41.189 41.963 -0.774 RESID 276 (A): N 120.138 120.138 121.661 -1.523 RESID 276 (A): HA 4.193 4.193 4.055 0.138 RESID 276 (A): C 178.151 178.151 177.553 0.598 RESID 276 (A): CA 52.193 52.193 53.553 -1.360 RESID 276 (A): CB 19.789 19.789 18.449 1.340 RESID 277 (D): N 120.481 120.481 113.842 6.639 RESID 277 (D): HA 4.675 4.675 4.292 0.383 RESID 277 (D): C 175.832 175.832 175.585 0.247 RESID 277 (D): CA 54.497 54.497 55.826 -1.329 RESID 277 (D): CB 41.128 41.128 39.775 1.353 RESID 278 (E): N 125.411 125.411 118.749 6.662 RESID 278 (E): HA 4.724 4.724 4.433 0.291 RESID 278 (E): C 174.468 174.468 175.563 -1.095 RESID 278 (E): CA 53.412 53.412 55.074 -1.662 RESID 278 (E): CB 30.265 30.265 30.250 0.015 RESID 279 (P): HA 4.401 4.401 4.170 0.231 RESID 279 (P): C 176.774 176.774 176.568 0.206 RESID 279 (P): CA 63.222 63.222 63.935 -0.713 RESID 279 (P): CB 32.237 32.237 31.597 0.640 RESID 280 (S): N 115.767 115.767 109.048 6.719 RESID 280 (S): HA 4.400 4.400 4.541 -0.141 RESID 280 (S): C 174.367 174.367 174.428 -0.061 RESID 280 (S): CA 58.311 58.311 58.388 -0.077 RESID 280 (S): CB 63.731 63.731 64.662 -0.931 RESID 281 (L): N 123.948 123.948 118.935 5.013 RESID 281 (L): HA 4.376 4.376 3.864 0.512 RESID 281 (L): C 176.913 176.913 177.047 -0.134 RESID 281 (L): CA 55.022 55.022 58.054 -3.032 RESID 281 (L): CB 42.499 42.499 40.078 2.421 RESID 282 (E): N 121.552 121.552 119.082 2.470 RESID 282 (E): HA 4.247 4.247 4.152 0.095 RESID 282 (E): C 174.914 174.914 176.814 -1.900 RESID 282 (E): CA 56.369 56.369 58.405 -2.036 RESID 282 (E): CB 30.657 30.657 29.921 0.736 N HA C CA CB H RESID 97 (S): -1.751 0.279 -0.712 -1.468 0.989 ----- RESID 98 (P): ----- 0.182 0.213 -1.792 0.802 ----- RESID 99 (T): 2.061 0.456 -0.164 -1.135 2.260 ----- RESID 100 (L): 1.873 0.031 1.252 -0.411 -0.629 ----- RESID 101 (Q): -0.659 -0.057 -0.415 -0.034 0.275 ----- RESID 102 (W): 2.148 -0.391 -0.262 4.048 0.088 ----- RESID 103 (Q): -1.846 -0.219 -1.064 1.641 -0.739 ----- RESID 104 (Q): -1.661 -0.058 1.394 0.114 -0.259 ----- RESID 105 (Q): 2.438 0.194 0.336 -0.059 -0.336 ----- RESID 106 (Q): -0.584 -0.153 2.120 -1.051 -2.033 ----- RESID 107 (V): 2.493 0.049 -0.021 2.075 0.161 ----- RESID 108 (A): 2.241 0.305 1.333 -0.155 -0.279 ----- RESID 109 (Q): -0.281 -0.033 0.115 -0.004 -0.222 ----- RESID 110 (F): 0.794 0.263 -1.473 -0.899 1.440 ----- RESID 111 (S): -1.249 -0.408 0.786 0.016 -0.360 ----- RESID 112 (T): -1.227 -0.180 -0.936 0.201 -0.409 ----- RESID 113 (V): 2.483 -0.192 0.911 0.886 0.434 ----- RESID 114 (R): 0.234 -0.416 0.495 0.950 0.839 ----- RESID 115 (Q): 1.608 -0.015 0.677 0.686 0.489 ----- RESID 116 (N): 1.269 0.035 0.600 0.596 -0.499 ----- RESID 117 (V): 3.899 -0.149 1.622 0.919 0.177 ----- RESID 118 (N): -0.923 -0.111 1.059 0.617 0.186 ----- RESID 119 (K): 0.241 0.030 -0.505 -0.135 0.509 ----- RESID 120 (H): -1.536 0.358 -0.961 0.137 2.021 ----- RESID 121 (R): 1.641 0.093 -0.199 0.851 0.145 ----- RESID 122 (S): -1.351 -0.183 0.267 0.446 -0.667 ----- RESID 123 (H): 1.063 -0.211 0.566 0.119 -0.095 ----- RESID 124 (W): 0.588 0.367 -0.384 1.854 0.479 ----- RESID 125 (K): -0.596 -0.034 -0.937 -0.091 0.008 ----- RESID 126 (S): -2.295 -0.129 0.258 -0.085 0.950 ----- RESID 127 (Q): 0.932 -0.453 0.128 -0.358 -0.901 ----- RESID 128 (Q): 3.688 -0.206 -1.820 0.290 0.169 ----- RESID 129 (L): 4.656 0.242 0.051 -2.746 1.943 ----- RESID 130 (D): 5.149 0.146 -0.590 -1.860 1.788 ----- RESID 131 (S): 4.639 0.246 1.066 -0.197 -0.356 ----- RESID 132 (N): 4.097 0.160 -0.864 1.019 -1.462 ----- RESID 133 (V): 2.915 0.364 0.905 -1.554 0.945 ----- RESID 134 (T): 5.620 -0.162 0.536 -1.872 0.376 ----- RESID 135 (M): 1.460 -1.179 -0.490 1.847 -1.153 ----- RESID 136 (P): ----- -0.045 -0.250 -0.515 -1.004 ----- RESID 137 (K): -2.352 0.279 1.580 -0.562 -1.154 ----- RESID 138 (S): 1.003 -0.540 0.226 2.236 -0.680 ----- RESID 139 (E): -1.095 0.041 -0.693 0.276 -0.036 ----- RESID 140 (D): 0.040 -0.360 -1.994 -0.757 -0.047 ----- RESID 141 (E): 5.602 -1.688 -0.178 -1.629 -0.125 ----- RESID 142 (E): -2.394 -0.180 0.417 -0.503 0.449 ----- RESID 143 (G): 0.408 ----- 1.291 0.705 ----- ----- RESID 144 (W): -0.205 -0.148 0.022 1.610 0.262 ----- RESID 145 (K): 0.098 -0.650 -1.273 1.417 -0.209 ----- RESID 146 (K): -2.460 -0.272 0.515 -0.232 0.169 ----- RESID 147 (F): 2.837 -0.181 -0.712 0.387 0.899 ----- RESID 148 (C): -3.844 -0.315 -1.147 1.421 -1.318 ----- RESID 149 (L): -6.716 0.551 1.901 0.047 -0.408 ----- RESID 150 (G): 1.882 ----- 0.694 0.025 ----- ----- RESID 151 (E): -2.608 ----- ----- ----- ----- ----- RESID 152 (K): ----- 0.103 0.686 -0.665 -0.146 ----- RESID 153 (L): 3.574 0.368 -0.004 -1.234 1.400 ----- RESID 154 (C): 1.350 0.309 -0.975 0.789 0.415 ----- RESID 155 (A): 3.161 0.267 0.846 -1.050 0.715 ----- RESID 156 (D): 3.878 -0.064 0.868 0.803 -0.859 ----- RESID 157 (G): 0.157 ----- 0.534 0.194 ----- ----- RESID 158 (A): -2.384 -0.200 1.077 1.042 1.055 ----- RESID 159 (V): -5.465 0.368 0.966 -1.059 1.612 ----- RESID 160 (G): -3.899 ----- -0.472 -1.321 ----- ----- RESID 161 (P): ----- 0.038 0.712 0.025 2.351 ----- RESID 162 (A): -2.495 0.342 1.554 -0.629 1.098 ----- RESID 163 (T): -2.697 0.058 -0.713 -0.804 -0.007 ----- RESID 164 (N): -0.934 0.153 -0.872 -1.628 0.411 ----- RESID 165 (E): 1.357 -0.026 0.353 0.814 1.761 ----- RESID 166 (S): 2.431 0.492 -0.395 -2.463 1.066 ----- RESID 167 (P): ----- 0.052 0.490 0.083 0.225 ----- RESID 168 (G): 2.973 ----- -1.093 0.452 ----- ----- RESID 169 (I): 1.991 0.125 -0.075 -1.186 0.180 ----- RESID 170 (D): 3.041 0.025 0.020 0.112 -2.695 ----- RESID 171 (Y): -0.532 0.015 -0.669 -1.155 -0.322 ----- RESID 172 (V): 0.746 0.109 ----- -0.179 0.393 ----- RESID 173 (Q): 1.909 -0.212 ----- 2.033 1.296 ----- RESID 174 (I): -6.151 0.255 -0.590 1.896 0.515 ----- RESID 175 (G): 3.709 ----- -1.487 -1.005 ----- ----- RESID 176 (F): 0.075 -0.620 2.661 ----- -0.677 ----- RESID 178 (P): ----- ----- -1.552 -1.872 -6.090 ----- RESID 179 (L): 2.295 -0.730 0.525 0.940 -4.697 ----- RESID 180 (L): 8.817 -0.130 ----- 0.969 -1.418 ----- RESID 181 (S): ----- ----- -0.885 0.616 -0.039 ----- RESID 182 (I): -2.830 0.405 0.031 -0.101 1.270 ----- RESID 183 (V): -7.046 0.584 2.697 -0.711 -0.256 ----- RESID 184 (S): 2.740 -0.058 -1.450 2.178 -0.172 ----- RESID 185 (R): -3.942 -0.092 -0.722 -0.200 1.018 ----- RESID 186 (M): -0.797 0.036 -0.064 1.010 2.355 ----- RESID 187 (N): 1.011 0.203 -1.407 -1.740 -2.500 ----- RESID 188 (Q): -4.569 -0.136 0.855 -0.658 -0.163 ----- RESID 189 (A): 4.901 -0.043 0.752 0.108 -0.561 ----- RESID 190 (T): 2.904 -0.102 -1.723 1.595 -0.360 ----- RESID 191 (V): 1.483 -0.297 -0.268 1.550 1.075 ----- RESID 192 (T): -2.923 -0.415 -1.104 0.795 -0.228 ----- RESID 193 (S): 1.488 -0.501 -2.613 1.489 5.654 ----- RESID 194 (V): -1.883 -0.523 1.111 0.651 -1.776 ----- RESID 195 (L): 2.393 -0.089 1.292 1.199 0.069 ----- RESID 196 (E): 4.698 0.590 -0.590 0.832 -0.737 ----- RESID 197 (Y): 1.853 0.790 2.361 -0.643 -0.804 ----- RESID 198 (L): -1.387 0.445 0.382 0.349 0.537 ----- RESID 199 (S): 2.481 0.424 1.390 1.593 -0.175 ----- RESID 200 (N): 3.595 0.103 1.320 0.299 -0.994 ----- RESID 201 (W): 4.778 -0.197 0.437 3.642 -0.573 ----- RESID 202 (F): 0.972 0.490 2.046 -4.232 -3.607 ----- RESID 203 (G): -0.030 ----- -0.022 1.229 ----- ----- RESID 204 (E): -3.903 0.528 0.103 -1.597 1.992 ----- RESID 205 (R): 1.194 0.310 -1.011 -3.247 1.899 ----- RESID 206 (D): -2.679 0.391 -0.819 0.460 -0.380 ----- RESID 207 (F): 5.555 -0.053 0.476 1.424 4.276 ----- RESID 208 (T): -0.117 1.322 -0.751 -5.708 1.008 ----- RESID 209 (P): ----- -0.000 -0.949 0.118 0.448 ----- RESID 210 (E): -2.480 -0.276 0.900 2.267 -1.204 ----- RESID 211 (L): -3.081 -0.203 -0.512 -1.000 -0.002 ----- RESID 212 (G): 0.879 ----- -1.319 1.619 ----- ----- RESID 213 (R): -4.188 -1.446 1.180 0.327 -0.881 ----- RESID 214 (W): -1.887 -0.294 0.253 3.401 -0.360 ----- RESID 215 (L): -3.543 0.254 0.018 -0.113 0.229 ----- RESID 216 (Y): 1.447 -0.250 -0.665 2.609 3.607 ----- RESID 217 (A): -1.809 0.281 0.416 1.315 2.982 ----- RESID 218 (L): -1.378 0.222 0.553 0.599 -0.799 ----- RESID 219 (L): -2.517 0.210 1.117 0.230 0.465 ----- RESID 220 (A): 0.881 -0.340 -0.310 0.563 -0.168 ----- RESID 221 (C): -2.896 -0.109 0.895 1.666 0.873 ----- RESID 222 (L): 1.572 0.045 0.152 0.867 1.117 ----- RESID 223 (E): 3.755 -0.109 -2.228 1.002 0.371 ----- RESID 224 (K): -0.712 0.120 -0.421 -3.684 2.239 ----- RESID 225 (P): ----- 0.065 -0.812 -1.210 2.208 ----- RESID 226 (L): -0.168 -0.127 2.020 1.426 -0.510 ----- RESID 227 (L): 0.462 0.048 -0.462 0.398 -1.625 ----- RESID 228 (P): ----- 0.094 0.732 0.502 -0.003 ----- RESID 229 (E): -0.968 0.028 0.510 0.360 -0.429 ----- RESID 230 (A): -1.135 0.142 -1.221 -0.226 1.340 ----- RESID 231 (H): 1.132 -0.180 -1.367 1.763 1.065 ----- RESID 232 (S): -5.034 -0.005 0.826 -0.429 -0.503 ----- RESID 233 (L): 0.370 0.174 1.462 0.057 0.921 ----- RESID 234 (I): -1.794 0.491 -0.057 1.282 -0.443 ----- RESID 235 (R): 2.545 -0.004 -0.088 0.836 ----- ----- RESID 236 (Q): 1.833 -0.016 -0.035 0.003 -0.302 ----- RESID 237 (L): 4.843 0.205 0.328 0.435 1.393 ----- RESID 238 (A): -0.424 -0.095 -0.095 1.079 -0.162 ----- RESID 239 (R): 2.346 -0.155 0.454 2.038 -0.047 ----- RESID 240 (R): 1.762 ----- -0.357 -0.320 ----- ----- RESID 241 (C): -1.846 -0.043 0.081 1.384 0.353 ----- RESID 242 (S): 0.194 -0.156 ----- -0.216 -0.209 ----- RESID 243 (E): 1.277 -0.096 1.275 0.384 1.098 ----- RESID 244 (V): -1.643 0.079 0.043 -0.035 0.401 ----- RESID 245 (R): 2.521 -0.271 -0.749 0.899 1.342 ----- RESID 246 (L): -1.180 0.156 -0.240 0.230 0.330 ----- RESID 247 (L): 0.384 0.151 0.203 -0.844 -0.057 ----- RESID 248 (V): -1.019 0.220 0.308 -1.291 0.110 ----- RESID 249 (D): -0.070 0.085 0.744 0.781 0.713 ----- RESID 250 (S): -2.602 0.041 -0.397 0.357 -0.976 ----- RESID 251 (K): -2.314 -0.123 -0.092 -1.127 0.197 ----- RESID 252 (D): -1.680 -0.004 -0.925 -0.148 0.777 ----- RESID 253 (D): 2.693 0.269 ----- -1.459 2.378 ----- RESID 254 (E): 10.826 ----- ----- 1.782 -0.280 ----- RESID 255 (R): -0.964 -0.341 0.080 0.979 ----- ----- RESID 256 (V): -5.345 -0.321 ----- 0.966 0.252 ----- RESID 257 (P): ----- -0.502 -0.687 -0.360 1.019 ----- RESID 258 (A): -3.219 -0.168 -1.136 0.131 2.829 ----- RESID 259 (L): -0.796 -0.155 -0.495 0.076 -0.683 ----- RESID 260 (N): -1.580 -0.218 1.227 0.027 -1.115 ----- RESID 261 (L): 0.934 0.087 -1.714 -4.077 -1.116 ----- RESID 262 (L): 2.716 -0.226 0.005 1.169 1.030 ----- RESID 263 (I): -1.961 -0.385 0.698 4.021 2.653 ----- RESID 264 (C): 2.962 0.285 -0.736 -2.210 -1.697 ----- RESID 265 (L): -3.052 0.130 2.072 0.680 -0.791 ----- RESID 266 (V): 0.016 0.249 ----- 1.102 0.696 ----- RESID 267 (S): -1.683 -0.314 -0.366 -0.658 0.662 ----- RESID 268 (R): -3.441 0.342 -0.587 -1.357 0.956 ----- RESID 269 (Y): -1.904 -0.022 -1.682 0.953 0.107 ----- RESID 270 (F): -6.155 0.162 -0.901 0.221 -1.040 ----- RESID 271 (D): -4.476 0.301 0.269 -0.010 0.422 ----- RESID 272 (Q): -2.356 0.876 -0.223 -4.237 -1.800 ----- RESID 273 (R): -4.964 -0.375 -0.062 1.595 0.743 ----- RESID 274 (D): -2.991 -0.093 -1.167 -1.386 -0.881 ----- RESID 275 (L): 0.255 0.057 -1.789 -0.452 -0.774 ----- RESID 276 (A): -1.523 0.138 0.598 -1.360 1.340 ----- RESID 277 (D): 6.639 0.383 0.247 -1.329 1.353 ----- RESID 278 (E): 6.662 0.291 -1.095 -1.662 0.015 ----- RESID 279 (P): ----- 0.231 0.206 -0.713 0.640 ----- RESID 280 (S): 6.719 -0.141 -0.061 -0.077 -0.931 ----- RESID 281 (L): 5.013 0.512 -0.134 -3.032 2.421 ----- RESID 282 (E): 2.470 0.095 -1.900 -2.036 0.736 ----- DATA CS_STAT_INFO N RMS: 3.031 ppm Count: 173 Average Difference: -0.258 +/- 3.029 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 181 Average Difference: -0.014 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 0.987 ppm Count: 177 Average Difference: -0.012 +/- 0.990 ppm DATA CS_STAT_INFO CA RMS: 1.444 ppm Count: 184 Average Difference: -0.055 +/- 1.447 ppm DATA CS_STAT_INFO CB RMS: 1.368 ppm Count: 174 Average Difference: -0.200 +/- 1.357 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 96 (Y): HA 4.500 4.500 4.780 -0.280 RESID 96 (Y): C 175.185 175.185 174.792 0.393 RESID 96 (Y): CA 57.577 57.577 58.412 -0.835 RESID 96 (Y): CB 38.975 38.975 38.778 0.197 RESID 97 (S): N 117.165 117.165 119.876 -2.711 RESID 97 (S): HA 4.445 4.445 4.264 0.181 RESID 97 (S): C 172.747 172.747 173.451 -0.704 RESID 97 (S): CA 56.428 56.428 58.790 -2.362 RESID 97 (S): CB 63.554 63.554 62.623 0.931 RESID 98 (P): HA 4.608 4.608 4.579 0.029 RESID 98 (P): C 177.281 177.281 178.383 -1.102 RESID 98 (P): CA 62.243 62.243 64.401 -2.158 RESID 98 (P): CB 32.637 32.637 31.899 0.738 RESID 99 (T): N 113.440 113.440 115.525 -2.085 RESID 99 (T): HA 4.243 4.243 4.500 -0.257 RESID 99 (T): C 175.850 175.850 175.702 0.148 RESID 99 (T): CA 61.853 61.853 66.268 -4.415 RESID 99 (T): CB 70.651 70.651 68.412 2.239 RESID 100 (L): N 122.812 122.812 120.769 2.043 RESID 100 (L): HA 4.096 4.096 3.847 0.249 RESID 100 (L): C 179.152 179.152 178.281 0.871 RESID 100 (L): CA 58.127 58.127 58.029 0.098 RESID 100 (L): CB 41.270 41.270 41.795 -0.525 RESID 101 (Q): N 117.908 117.908 118.852 -0.944 RESID 101 (Q): HA 4.126 4.126 3.967 0.159 RESID 101 (Q): C 178.219 178.219 178.421 -0.202 RESID 101 (Q): CA 59.803 59.803 59.091 0.712 RESID 101 (Q): CB 28.137 28.137 28.375 -0.238 RESID 102 (W): N 121.784 121.784 118.054 3.730 RESID 102 (W): HA 4.155 4.155 4.383 -0.228 RESID 102 (W): C 178.685 178.685 178.620 0.065 RESID 102 (W): CA 62.579 62.579 58.410 4.169 RESID 102 (W): CB 29.029 29.029 28.366 0.662 RESID 103 (Q): N 117.024 117.024 120.392 -3.368 RESID 103 (Q): HA 3.980 3.980 2.946 1.034 RESID 103 (Q): C 178.050 178.050 178.389 -0.339 RESID 103 (Q): CA 60.048 60.048 58.317 1.731 RESID 103 (Q): CB 27.808 27.808 27.904 -0.096 RESID 104 (Q): N 117.440 117.440 118.129 -0.689 RESID 104 (Q): HA 3.918 3.918 3.951 -0.033 RESID 104 (Q): C 179.675 179.675 178.154 1.521 RESID 104 (Q): CA 59.003 59.003 58.834 0.169 RESID 104 (Q): CB 28.017 28.017 28.121 -0.104 RESID 105 (Q): N 120.643 120.643 118.417 2.226 RESID 105 (Q): HA 4.048 4.048 3.880 0.168 RESID 105 (Q): C 178.973 178.973 178.207 0.766 RESID 105 (Q): CA 58.756 58.756 58.805 -0.049 RESID 105 (Q): CB 27.881 27.881 28.021 -0.140 RESID 106 (Q): N 117.528 117.528 118.543 -1.015 RESID 106 (Q): HA 3.899 3.899 4.054 -0.155 RESID 106 (Q): C 180.383 180.383 178.147 2.236 RESID 106 (Q): CA 57.248 57.248 58.733 -1.485 RESID 106 (Q): CB 25.974 25.974 28.459 -2.485 RESID 107 (V): N 122.091 122.091 120.453 1.638 RESID 107 (V): HA 3.510 3.510 3.794 -0.284 RESID 107 (V): C 177.335 177.335 177.790 -0.455 RESID 107 (V): CA 67.461 67.461 64.930 2.531 RESID 107 (V): CB 31.668 31.668 31.297 0.371 RESID 108 (A): N 123.158 123.158 121.198 1.960 RESID 108 (A): HA 4.214 4.214 3.934 0.280 RESID 108 (A): C 181.095 181.095 179.370 1.725 RESID 108 (A): CA 55.399 55.399 55.497 -0.098 RESID 108 (A): CB 17.894 17.894 18.029 -0.135 RESID 109 (Q): N 117.356 117.356 117.882 -0.526 RESID 109 (Q): HA 4.130 4.130 4.129 0.001 RESID 109 (Q): C 178.527 178.527 177.859 0.668 RESID 109 (Q): CA 58.554 58.554 58.496 0.058 RESID 109 (Q): CB 28.292 28.292 28.596 -0.304 RESID 110 (F): N 121.228 121.228 121.562 -0.334 RESID 110 (F): HA 4.414 4.414 4.176 0.238 RESID 110 (F): C 177.032 177.032 177.454 -0.422 RESID 110 (F): CA 60.296 60.296 61.203 -0.907 RESID 110 (F): CB 39.876 39.876 38.812 1.064 RESID 111 (S): N 113.322 113.322 113.927 -0.605 RESID 111 (S): HA 3.831 3.831 4.085 -0.254 RESID 111 (S): C 177.382 177.382 176.535 0.847 RESID 111 (S): CA 62.141 62.141 61.508 0.633 RESID 111 (S): CB 62.815 62.815 62.525 0.290 RESID 112 (T): N 118.330 118.330 119.118 -0.788 RESID 112 (T): HA 3.919 3.919 4.102 -0.183 RESID 112 (T): C 176.028 176.028 176.285 -0.257 RESID 112 (T): CA 66.668 66.668 66.290 0.378 RESID 112 (T): CB 68.590 68.590 68.836 -0.246 RESID 113 (V): N 124.537 124.537 120.963 3.574 RESID 113 (V): HA 3.634 3.634 3.593 0.041 RESID 113 (V): C 178.449 178.449 177.440 1.009 RESID 113 (V): CA 67.193 67.193 66.178 1.015 RESID 113 (V): CB 31.856 31.856 31.296 0.560 RESID 114 (R): N 118.481 118.481 118.376 0.105 RESID 114 (R): HA 3.533 3.533 3.798 -0.265 RESID 114 (R): C 179.350 179.350 178.754 0.596 RESID 114 (R): CA 60.002 60.002 59.524 0.478 RESID 114 (R): CB 30.391 30.391 29.636 0.756 RESID 115 (Q): N 119.179 119.179 117.221 1.958 RESID 115 (Q): HA 4.089 4.089 3.976 0.113 RESID 115 (Q): C 178.700 178.700 177.606 1.094 RESID 115 (Q): CA 58.828 58.828 58.556 0.272 RESID 115 (Q): CB 28.230 28.230 28.361 -0.131 RESID 116 (N): N 120.054 120.054 118.257 1.797 RESID 116 (N): HA 4.334 4.334 4.320 0.014 RESID 116 (N): C 178.100 178.100 177.216 0.884 RESID 116 (N): CA 56.052 56.052 55.910 0.142 RESID 116 (N): CB 37.526 37.526 37.912 -0.386 RESID 117 (V): N 122.251 122.251 118.343 3.908 RESID 117 (V): HA 3.699 3.699 3.917 -0.218 RESID 117 (V): C 178.103 178.103 177.114 0.989 RESID 117 (V): CA 66.907 66.907 65.710 1.197 RESID 117 (V): CB 31.575 31.575 31.697 -0.122 RESID 118 (N): N 116.050 116.050 115.689 0.361 RESID 118 (N): HA 4.434 4.434 4.566 -0.132 RESID 118 (N): C 178.086 178.086 177.862 0.224 RESID 118 (N): CA 56.501 56.501 55.572 0.929 RESID 118 (N): CB 38.954 38.954 38.543 0.411 RESID 119 (K): N 119.425 119.425 120.437 -1.012 RESID 119 (K): HA 4.043 4.043 3.980 0.063 RESID 119 (K): C 178.586 178.586 178.156 0.430 RESID 119 (K): CA 59.138 59.138 58.909 0.229 RESID 119 (K): CB 32.884 32.884 32.029 0.855 RESID 120 (H): N 114.200 114.200 115.559 -1.359 RESID 120 (H): HA 5.122 5.122 4.810 0.312 RESID 120 (H): C 175.955 175.955 177.230 -1.275 RESID 120 (H): CA 56.461 56.461 57.030 -0.569 RESID 120 (H): CB 31.124 31.124 29.028 2.096 RESID 121 (R): N 122.648 122.648 121.155 1.493 RESID 121 (R): HA 4.262 4.262 4.068 0.194 RESID 121 (R): C 177.934 177.934 178.039 -0.105 RESID 121 (R): CA 61.263 61.263 60.382 0.881 RESID 121 (R): CB 30.398 30.398 30.209 0.189 RESID 122 (S): N 112.283 112.283 113.612 -1.329 RESID 122 (S): HA 4.101 4.101 4.294 -0.193 RESID 122 (S): C 176.528 176.528 176.386 0.142 RESID 122 (S): CA 61.974 61.974 61.506 0.468 RESID 122 (S): CB 62.389 62.389 62.806 -0.417 RESID 123 (H): N 121.322 121.322 120.642 0.680 RESID 123 (H): HA 4.086 4.086 4.328 -0.242 RESID 123 (H): C 177.890 177.890 177.689 0.201 RESID 123 (H): CA 59.262 59.262 58.872 0.390 RESID 123 (H): CB 29.235 29.235 29.396 -0.161 RESID 124 (W): N 120.217 120.217 119.890 0.327 RESID 124 (W): HA 4.188 4.188 3.822 0.366 RESID 124 (W): C 178.275 178.275 178.391 -0.116 RESID 124 (W): CA 60.368 60.368 58.728 1.640 RESID 124 (W): CB 29.688 29.688 29.193 0.495 RESID 125 (K): N 117.737 117.737 117.864 -0.127 RESID 125 (K): HA 4.085 4.085 4.077 0.008 RESID 125 (K): C 176.317 176.317 176.934 -0.617 RESID 125 (K): CA 58.549 58.549 58.220 0.329 RESID 125 (K): CB 32.244 32.244 32.198 0.046 RESID 126 (S): N 111.437 111.437 113.415 -1.978 RESID 126 (S): HA 4.404 4.404 4.487 -0.083 RESID 126 (S): C 174.663 174.663 174.160 0.503 RESID 126 (S): CA 58.816 58.816 59.198 -0.382 RESID 126 (S): CB 64.064 64.064 63.083 0.981 RESID 127 (Q): N 121.065 121.065 119.140 1.925 RESID 127 (Q): HA 4.143 4.143 4.584 -0.441 RESID 127 (Q): C 175.675 175.675 175.964 -0.289 RESID 127 (Q): CA 54.598 54.598 54.634 -0.036 RESID 127 (Q): CB 29.016 29.016 30.298 -1.282 RESID 128 (Q): N 122.790 122.790 121.641 1.149 RESID 128 (Q): HA 4.168 4.168 4.126 0.042 RESID 128 (Q): C 176.252 176.252 176.673 -0.421 RESID 128 (Q): CA 56.279 56.279 58.194 -1.915 RESID 128 (Q): CB 29.123 29.123 29.074 0.049 RESID 129 (L): N 125.901 125.901 110.492 15.409 RESID 129 (L): HA 4.393 4.393 4.663 -0.270 RESID 129 (L): C 177.327 177.327 176.280 1.047 RESID 129 (L): CA 54.367 54.367 54.438 -0.071 RESID 129 (L): CB 43.272 43.272 43.012 0.260 RESID 130 (D): N 123.337 123.337 121.992 1.345 RESID 130 (D): HA 4.527 4.527 4.258 0.269 RESID 130 (D): C 177.425 177.425 177.810 -0.385 RESID 130 (D): CA 55.088 55.088 56.904 -1.816 RESID 130 (D): CB 41.968 41.968 39.789 2.179 RESID 131 (S): N 117.891 117.891 112.754 5.137 RESID 131 (S): HA 4.202 4.202 4.043 0.159 RESID 131 (S): C 174.632 174.632 174.166 0.466 RESID 131 (S): CA 60.465 60.465 61.056 -0.591 RESID 131 (S): CB 63.170 63.170 63.199 -0.029 RESID 132 (N): N 118.046 118.046 111.919 6.127 RESID 132 (N): HA 4.672 4.672 4.979 -0.307 RESID 132 (N): C 174.753 174.753 175.144 -0.391 RESID 132 (N): CA 53.673 53.673 52.374 1.299 RESID 132 (N): CB 38.334 38.334 40.934 -2.600 RESID 133 (V): N 121.404 121.404 119.854 1.550 RESID 133 (V): HA 3.787 3.787 3.330 0.457 RESID 133 (V): C 174.893 174.893 173.631 1.262 RESID 133 (V): CA 62.549 62.549 63.547 -0.998 RESID 133 (V): CB 31.879 31.879 31.661 0.218 RESID 134 (T): N 123.751 123.751 117.086 6.665 RESID 134 (T): HA 4.231 4.231 4.505 -0.274 RESID 134 (T): C 173.798 173.798 173.999 -0.201 RESID 134 (T): CA 60.795 60.795 62.089 -1.294 RESID 134 (T): CB 69.548 69.548 69.505 0.043 RESID 135 (M): N 126.730 126.730 123.549 3.181 RESID 135 (M): HA 3.330 3.330 4.465 -1.135 RESID 135 (M): C 172.995 172.995 173.045 -0.050 RESID 135 (M): CA 53.714 53.714 52.079 1.635 RESID 135 (M): CB 32.175 32.175 34.861 -2.686 RESID 136 (P): HA 4.071 4.071 3.787 0.284 RESID 136 (P): C 175.496 175.496 175.328 0.168 RESID 136 (P): CA 61.536 61.536 62.838 -1.302 RESID 136 (P): CB 30.477 30.477 30.898 -0.421 RESID 137 (K): N 120.647 120.647 124.026 -3.379 RESID 137 (K): HA 4.252 4.252 3.779 0.473 RESID 137 (K): C 179.964 179.964 178.040 1.924 RESID 137 (K): CA 56.651 56.651 56.864 -0.213 RESID 137 (K): CB 32.293 32.293 32.602 -0.309 RESID 138 (S): N 118.929 118.929 116.301 2.628 RESID 138 (S): HA 4.170 4.170 4.512 -0.342 RESID 138 (S): C 175.171 175.171 175.785 -0.614 RESID 138 (S): CA 63.324 63.324 61.329 1.995 RESID 138 (S): CB 62.860 62.860 62.855 0.005 RESID 139 (E): N 117.137 117.137 118.950 -1.813 RESID 139 (E): HA 4.372 4.372 4.196 0.176 RESID 139 (E): C 175.738 175.738 175.984 -0.246 RESID 139 (E): CA 57.543 57.543 57.630 -0.087 RESID 139 (E): CB 28.801 28.801 28.789 0.012 RESID 140 (D): N 121.275 121.275 119.355 1.920 RESID 140 (D): HA 4.626 4.626 4.941 -0.315 RESID 140 (D): C 173.775 173.775 175.951 -2.176 RESID 140 (D): CA 52.445 52.445 53.868 -1.423 RESID 140 (D): CB 39.864 39.864 41.175 -1.311 RESID 141 (E): N 127.790 127.790 121.692 6.098 RESID 141 (E): HA 2.317 2.317 4.149 -1.832 RESID 141 (E): C 177.695 177.695 178.189 -0.494 RESID 141 (E): CA 59.241 59.241 60.897 -1.656 RESID 141 (E): CB 29.779 29.779 29.838 -0.059 RESID 142 (E): N 116.405 116.405 119.581 -3.176 RESID 142 (E): HA 3.921 3.921 4.016 -0.095 RESID 142 (E): C 179.454 179.454 179.061 0.393 RESID 142 (E): CA 58.891 58.891 59.060 -0.170 RESID 142 (E): CB 29.018 29.018 29.047 -0.029 RESID 143 (G): N 108.715 108.715 107.929 0.786 RESID 143 (G): C 177.624 177.624 175.920 1.704 RESID 143 (G): CA 47.291 47.291 45.994 1.297 RESID 144 (W): N 123.257 123.257 124.721 -1.464 RESID 144 (W): HA 4.178 4.178 4.434 -0.256 RESID 144 (W): C 178.411 178.411 177.920 0.491 RESID 144 (W): CA 61.970 61.970 58.168 3.802 RESID 144 (W): CB 30.110 30.110 29.634 0.476 RESID 145 (K): N 119.430 119.430 117.887 1.543 RESID 145 (K): HA 3.467 3.467 3.909 -0.442 RESID 145 (K): C 177.648 177.648 178.329 -0.681 RESID 145 (K): CA 61.396 61.396 59.960 1.436 RESID 145 (K): CB 32.320 32.320 31.651 0.669 RESID 146 (K): N 116.685 116.685 119.366 -2.681 RESID 146 (K): HA 3.753 3.753 4.106 -0.353 RESID 146 (K): C 179.491 179.491 178.350 1.141 RESID 146 (K): CA 59.467 59.467 59.023 0.444 RESID 146 (K): CB 32.554 32.554 32.068 0.486 RESID 147 (F): N 122.791 122.791 121.102 1.689 RESID 147 (F): HA 4.148 4.148 4.324 -0.176 RESID 147 (F): C 175.416 175.416 177.585 -2.169 RESID 147 (F): CA 61.782 61.782 60.978 0.804 RESID 147 (F): CB 40.396 40.396 39.410 0.986 RESID 148 (C): N 113.276 113.276 118.337 -5.061 RESID 148 (C): HA 4.021 4.021 4.338 -0.317 RESID 148 (C): C 175.146 175.146 175.861 -0.715 RESID 148 (C): CA 62.265 62.265 62.435 -0.170 RESID 148 (C): CB 27.880 27.880 27.941 -0.061 RESID 149 (L): N 112.756 112.756 118.145 -5.389 RESID 149 (L): HA 4.218 4.218 3.933 0.285 RESID 149 (L): C 177.534 177.534 176.274 1.260 RESID 149 (L): CA 54.252 54.252 55.567 -1.315 RESID 149 (L): CB 41.974 41.974 42.979 -1.005 RESID 150 (G): N 107.092 107.092 105.039 2.053 RESID 150 (G): C 173.375 173.375 171.863 1.512 RESID 150 (G): CA 44.666 44.666 44.579 0.087 RESID 151 (E): N 118.364 118.364 118.920 -0.556 RESID 152 (K): HA 4.106 4.106 4.113 -0.007 RESID 152 (K): C 178.231 178.231 178.231 0.000 RESID 152 (K): CA 58.885 58.885 58.518 0.367 RESID 152 (K): CB 32.213 32.213 32.182 0.031 RESID 153 (L): N 119.657 119.657 119.659 -0.002 RESID 153 (L): HA 4.385 4.385 3.939 0.446 RESID 153 (L): C 178.463 178.463 178.695 -0.232 RESID 153 (L): CA 56.188 56.188 57.233 -1.045 RESID 153 (L): CB 42.157 42.157 41.116 1.041 RESID 154 (C): N 116.158 116.158 117.253 -1.095 RESID 154 (C): HA 4.548 4.548 4.227 0.321 RESID 154 (C): C 174.526 174.526 175.971 -1.445 RESID 154 (C): CA 60.472 60.472 61.211 -0.739 RESID 154 (C): CB 27.945 27.945 27.196 0.749 RESID 155 (A): N 124.147 124.147 121.310 2.837 RESID 155 (A): HA 4.380 4.380 4.285 0.095 RESID 155 (A): C 177.391 177.391 177.312 0.079 RESID 155 (A): CA 52.727 52.727 52.344 0.383 RESID 155 (A): CB 19.354 19.354 18.748 0.606 RESID 156 (D): N 119.603 119.603 117.020 2.583 RESID 156 (D): HA 4.608 4.608 4.185 0.423 RESID 156 (D): C 176.796 176.796 176.979 -0.183 RESID 156 (D): CA 54.630 54.630 56.277 -1.647 RESID 156 (D): CB 41.169 41.169 40.026 1.143 RESID 157 (G): N 109.205 109.205 106.651 2.554 RESID 157 (G): C 173.865 173.865 173.849 0.016 RESID 157 (G): CA 45.414 45.414 45.286 0.128 RESID 158 (A): N 123.588 123.588 121.007 2.581 RESID 158 (A): HA 4.371 4.371 4.371 -0.000 RESID 158 (A): C 177.642 177.642 177.054 0.588 RESID 158 (A): CA 52.464 52.464 51.893 0.571 RESID 158 (A): CB 19.364 19.364 19.974 -0.610 RESID 159 (V): N 118.925 118.925 120.662 -1.737 RESID 159 (V): HA 4.172 4.172 3.742 0.430 RESID 159 (V): C 176.331 176.331 176.646 -0.315 RESID 159 (V): CA 62.091 62.091 65.168 -3.078 RESID 159 (V): CB 32.935 32.935 31.939 0.996 RESID 160 (G): N 112.655 112.655 104.432 8.223 RESID 160 (G): C 171.620 171.620 172.706 -1.086 RESID 160 (G): CA 44.473 44.473 45.605 -1.131 RESID 161 (P): HA 4.422 4.422 4.523 -0.101 RESID 161 (P): C 176.808 176.808 176.298 0.510 RESID 161 (P): CA 63.101 63.101 63.590 -0.489 RESID 161 (P): CB 32.203 32.203 32.534 -0.331 RESID 162 (A): N 124.348 124.348 119.700 4.648 RESID 162 (A): HA 4.380 4.380 4.403 -0.023 RESID 162 (A): C 178.026 178.026 175.597 2.429 RESID 162 (A): CA 52.450 52.450 51.909 0.541 RESID 162 (A): CB 19.240 19.240 20.503 -1.263 RESID 163 (T): N 113.128 113.128 112.895 0.233 RESID 163 (T): HA 4.328 4.328 4.371 -0.043 RESID 163 (T): C 174.355 174.355 174.097 0.258 RESID 163 (T): CA 61.670 61.670 62.689 -1.019 RESID 163 (T): CB 69.971 69.971 69.927 0.044 RESID 164 (N): N 120.319 120.319 123.889 -3.570 RESID 164 (N): HA 4.697 4.697 4.613 0.084 RESID 164 (N): C 174.988 174.988 174.950 0.038 RESID 164 (N): CA 53.427 53.427 53.545 -0.118 RESID 164 (N): CB 38.927 38.927 37.322 1.605 RESID 165 (E): N 120.868 120.868 120.643 0.225 RESID 165 (E): HA 4.289 4.289 4.321 -0.032 RESID 165 (E): C 176.177 176.177 176.106 0.071 RESID 165 (E): CA 56.577 56.577 55.224 1.353 RESID 165 (E): CB 30.417 30.417 29.367 1.050 RESID 166 (S): N 117.833 117.833 114.673 3.160 RESID 166 (S): HA 4.740 4.740 4.261 0.479 RESID 166 (S): C 172.694 172.694 173.290 -0.596 RESID 166 (S): CA 56.198 56.198 57.950 -1.752 RESID 166 (S): CB 63.407 63.407 63.010 0.397 RESID 167 (P): HA 4.429 4.429 4.178 0.251 RESID 167 (P): C 177.265 177.265 176.937 0.328 RESID 167 (P): CA 63.422 63.422 64.068 -0.646 RESID 167 (P): CB 32.082 32.082 32.054 0.028 RESID 168 (G): N 108.837 108.837 102.013 6.824 RESID 168 (G): C 173.590 173.590 173.824 -0.234 RESID 168 (G): CA 45.059 45.059 45.440 -0.381 RESID 169 (I): N 119.691 119.691 119.351 0.340 RESID 169 (I): HA 4.001 4.001 4.494 -0.493 RESID 169 (I): C 175.275 175.275 173.576 1.699 RESID 169 (I): CA 60.878 60.878 59.675 1.203 RESID 169 (I): CB 38.625 38.625 39.879 -1.254 RESID 170 (D): N 124.583 124.583 116.767 7.816 RESID 170 (D): HA 4.552 4.552 4.591 -0.039 RESID 170 (D): C 176.515 176.515 177.101 -0.586 RESID 170 (D): CA 53.250 53.250 54.664 -1.414 RESID 170 (D): CB 40.985 40.985 40.808 0.177 RESID 171 (Y): N 122.414 122.414 120.112 2.302 RESID 171 (Y): HA 4.135 4.135 4.302 -0.167 RESID 171 (Y): C 177.214 177.214 178.106 -0.892 RESID 171 (Y): CA 58.577 58.577 60.294 -1.717 RESID 171 (Y): CB 36.911 36.911 37.234 -0.323 RESID 172 (V): N 120.335 120.335 120.024 0.311 RESID 172 (V): HA 3.829 3.829 3.738 0.091 RESID 172 (V): CA 64.861 64.861 66.454 -1.593 RESID 172 (V): CB 31.768 31.768 30.969 0.799 RESID 173 (Q): N 118.304 118.304 117.622 0.682 RESID 173 (Q): HA 4.200 4.200 4.219 -0.019 RESID 173 (Q): CA 57.939 57.939 57.574 0.365 RESID 173 (Q): CB 29.689 29.689 27.497 2.192 RESID 174 (I): N 114.015 114.015 117.615 -3.600 RESID 174 (I): HA 4.394 4.394 4.218 0.176 RESID 174 (I): C 175.688 175.688 176.237 -0.549 RESID 174 (I): CA 61.928 61.928 61.205 0.723 RESID 174 (I): CB 39.316 39.316 39.194 0.122 RESID 175 (G): N 112.321 112.321 109.244 3.077 RESID 175 (G): C 172.615 172.615 173.191 -0.576 RESID 175 (G): CA 44.282 44.282 44.337 -0.055 RESID 176 (F): N 122.188 122.188 122.126 0.062 RESID 176 (F): HA 4.188 4.188 4.888 -0.700 RESID 176 (F): C 176.978 176.978 174.294 2.684 RESID 176 (F): CB 38.848 38.848 38.998 -0.150 RESID 178 (P): C 174.133 174.133 175.786 -1.653 RESID 178 (P): CA 61.575 61.575 63.714 -2.139 RESID 178 (P): CB 25.894 25.894 32.183 -6.289 RESID 179 (L): N 123.609 123.609 120.929 2.680 RESID 179 (L): HA 3.950 3.950 4.668 -0.718 RESID 179 (L): C 178.367 178.367 177.594 0.773 RESID 179 (L): CA 54.063 54.063 54.515 -0.452 RESID 179 (L): CB 40.990 40.990 44.514 -3.524 RESID 180 (L): N 128.572 128.572 119.008 9.564 RESID 180 (L): HA 3.828 3.828 4.105 -0.277 RESID 180 (L): CA 58.807 58.807 58.003 0.804 RESID 180 (L): CB 40.276 40.276 41.694 -1.417 RESID 181 (S): C 174.642 174.642 176.009 -1.367 RESID 181 (S): CA 60.987 60.987 60.849 0.139 RESID 181 (S): CB 61.741 61.741 62.215 -0.473 RESID 182 (I): N 119.605 119.605 123.067 -3.462 RESID 182 (I): HA 4.149 4.149 3.905 0.244 RESID 182 (I): C 177.877 177.877 178.186 -0.309 RESID 182 (I): CA 64.361 64.361 63.510 0.851 RESID 182 (I): CB 39.646 39.646 38.294 1.352 RESID 183 (V): N 110.797 110.797 119.729 -8.932 RESID 183 (V): HA 4.243 4.243 3.631 0.612 RESID 183 (V): C 179.893 179.893 177.761 2.132 RESID 183 (V): CA 65.075 65.075 66.110 -1.035 RESID 183 (V): CB 30.986 30.986 31.401 -0.415 RESID 184 (S): N 115.563 115.563 113.155 2.408 RESID 184 (S): HA 4.174 4.174 4.174 -0.000 RESID 184 (S): C 173.984 173.984 175.710 -1.726 RESID 184 (S): CA 62.253 62.253 60.797 1.456 RESID 184 (S): CB 63.338 63.338 63.246 0.092 RESID 185 (R): N 116.202 116.202 119.536 -3.334 RESID 185 (R): HA 4.243 4.243 4.288 -0.045 RESID 185 (R): C 176.021 176.021 176.575 -0.554 RESID 185 (R): CA 56.203 56.203 55.964 0.239 RESID 185 (R): CB 31.515 31.515 30.525 0.990 RESID 186 (M): N 119.479 119.479 121.033 -1.554 RESID 186 (M): HA 4.416 4.416 4.311 0.105 RESID 186 (M): C 175.734 175.734 174.781 0.953 RESID 186 (M): CA 55.830 55.830 55.267 0.564 RESID 186 (M): CB 34.738 34.738 33.242 1.496 RESID 187 (N): N 123.186 123.186 124.385 -1.199 RESID 187 (N): HA 4.750 4.750 4.578 0.172 RESID 187 (N): C 175.022 175.022 176.317 -1.295 RESID 187 (N): CA 51.625 51.625 53.806 -2.180 RESID 187 (N): CB 37.533 37.533 39.313 -1.780 RESID 188 (Q): N 117.929 117.929 122.799 -4.870 RESID 188 (Q): HA 3.893 3.893 3.920 -0.027 RESID 188 (Q): C 178.714 178.714 177.302 1.412 RESID 188 (Q): CA 59.063 59.063 59.516 -0.453 RESID 188 (Q): CB 28.347 28.347 28.526 -0.179 RESID 189 (A): N 123.962 123.962 120.783 3.179 RESID 189 (A): HA 4.044 4.044 4.090 -0.046 RESID 189 (A): C 180.198 180.198 179.004 1.194 RESID 189 (A): CA 55.111 55.111 54.401 0.710 RESID 189 (A): CB 17.659 17.659 17.952 -0.293 RESID 190 (T): N 117.279 117.279 114.621 2.658 RESID 190 (T): HA 3.710 3.710 3.841 -0.131 RESID 190 (T): C 174.750 174.750 176.519 -1.769 RESID 190 (T): CA 67.393 67.393 65.806 1.587 RESID 190 (T): CB 68.105 68.105 68.187 -0.082 RESID 191 (V): N 122.239 122.239 120.968 1.271 RESID 191 (V): HA 3.186 3.186 3.579 -0.393 RESID 191 (V): C 176.882 176.882 177.361 -0.479 RESID 191 (V): CA 67.527 67.527 66.134 1.393 RESID 191 (V): CB 32.123 32.123 30.987 1.136 RESID 192 (T): N 111.894 111.894 114.444 -2.550 RESID 192 (T): HA 3.459 3.459 3.911 -0.452 RESID 192 (T): C 175.666 175.666 176.476 -0.810 RESID 192 (T): CA 67.533 67.533 66.808 0.725 RESID 192 (T): CB 68.248 68.248 68.403 -0.154 RESID 193 (S): N 118.686 118.686 117.382 1.304 RESID 193 (S): HA 3.713 3.713 4.066 -0.353 RESID 193 (S): C 173.226 173.226 176.020 -2.794 RESID 193 (S): CA 62.746 62.746 61.202 1.544 RESID 193 (S): CB 68.162 68.162 62.913 5.249 RESID 194 (V): N 120.000 120.000 122.321 -2.321 RESID 194 (V): HA 2.900 2.900 3.254 -0.354 RESID 194 (V): C 177.845 177.845 176.396 1.449 RESID 194 (V): CA 66.958 66.958 65.775 1.183 RESID 194 (V): CB 30.114 30.114 31.770 -1.656 RESID 195 (L): N 120.329 120.329 118.926 1.403 RESID 195 (L): HA 3.821 3.821 3.878 -0.057 RESID 195 (L): C 178.974 178.974 177.653 1.321 RESID 195 (L): CA 58.551 58.551 57.499 1.052 RESID 195 (L): CB 41.636 41.636 41.583 0.053 RESID 196 (E): N 122.806 122.806 118.941 3.865 RESID 196 (E): HA 4.399 4.399 3.868 0.531 RESID 196 (E): C 178.134 178.134 178.551 -0.417 RESID 196 (E): CA 59.992 59.992 59.570 0.422 RESID 196 (E): CB 28.155 28.155 29.234 -1.079 RESID 197 (Y): N 120.410 120.410 117.494 2.916 RESID 197 (Y): HA 4.657 4.657 4.248 0.409 RESID 197 (Y): C 179.872 179.872 178.128 1.744 RESID 197 (Y): CA 57.821 57.821 58.646 -0.825 RESID 197 (Y): CB 36.786 36.786 37.352 -0.566 RESID 198 (L): N 117.434 117.434 118.304 -0.870 RESID 198 (L): HA 4.226 4.226 3.708 0.518 RESID 198 (L): C 179.537 179.537 179.038 0.499 RESID 198 (L): CA 57.633 57.633 57.549 0.084 RESID 198 (L): CB 40.866 40.866 41.047 -0.181 RESID 199 (S): N 117.148 117.148 113.455 3.693 RESID 199 (S): HA 4.345 4.345 4.312 0.033 RESID 199 (S): C 177.663 177.663 176.089 1.574 RESID 199 (S): CA 62.939 62.939 61.172 1.767 RESID 199 (S): CB 62.782 62.782 63.010 -0.228 RESID 200 (N): N 122.493 122.493 118.770 3.723 RESID 200 (N): HA 4.533 4.533 4.659 -0.126 RESID 200 (N): C 178.804 178.804 177.254 1.550 RESID 200 (N): CA 55.638 55.638 55.514 0.124 RESID 200 (N): CB 36.952 36.952 38.838 -1.886 RESID 201 (W): N 122.614 122.614 118.585 4.029 RESID 201 (W): HA 4.282 4.282 4.471 -0.189 RESID 201 (W): C 177.974 177.974 177.096 0.878 RESID 201 (W): CA 61.575 61.575 59.268 2.307 RESID 201 (W): CB 29.515 29.515 29.571 -0.056 RESID 202 (F): N 117.552 117.552 117.711 -0.159 RESID 202 (F): HA 4.523 4.523 4.144 0.379 RESID 202 (F): C 176.984 176.984 176.531 0.453 RESID 202 (F): CA 55.453 55.453 59.997 -4.544 RESID 202 (F): CB 34.368 34.368 38.926 -4.558 RESID 203 (G): N 105.565 105.565 107.779 -2.214 RESID 203 (G): C 173.537 173.537 173.004 0.533 RESID 203 (G): CA 46.927 46.927 45.107 1.820 RESID 204 (E): N 114.625 114.625 117.175 -2.550 RESID 204 (E): HA 4.474 4.474 4.321 0.153 RESID 204 (E): C 175.819 175.819 175.231 0.588 RESID 204 (E): CA 55.343 55.343 55.011 0.332 RESID 204 (E): CB 31.802 31.802 29.747 2.055 RESID 205 (R): N 120.645 120.645 120.544 0.101 RESID 205 (R): HA 4.474 4.474 3.909 0.565 RESID 205 (R): C 173.825 173.825 175.174 -1.349 RESID 205 (R): CA 54.214 54.214 55.955 -1.741 RESID 205 (R): CB 32.010 32.010 28.603 3.407 RESID 206 (D): N 116.772 116.772 119.921 -3.149 RESID 206 (D): HA 4.815 4.815 4.572 0.243 RESID 206 (D): C 175.551 175.551 176.613 -1.062 RESID 206 (D): CA 52.886 52.886 53.407 -0.520 RESID 206 (D): CB 42.347 42.347 41.391 0.956 RESID 207 (F): N 119.579 119.579 111.868 7.711 RESID 207 (F): HA 4.032 4.032 4.085 -0.053 RESID 207 (F): C 174.703 174.703 174.561 0.142 RESID 207 (F): CA 60.171 60.171 58.875 1.296 RESID 207 (F): CB 40.892 40.892 36.811 4.081 RESID 208 (T): N 116.552 116.552 117.210 -0.658 RESID 208 (T): HA 4.891 4.891 3.720 1.171 RESID 208 (T): C 173.413 173.413 174.310 -0.897 RESID 208 (T): CA 57.953 57.953 63.833 -5.880 RESID 208 (T): CB 70.342 70.342 69.996 0.346 RESID 209 (P): HA 4.251 4.251 4.486 -0.235 RESID 209 (P): C 177.241 177.241 178.008 -0.767 RESID 209 (P): CA 65.267 65.267 64.805 0.462 RESID 209 (P): CB 32.154 32.154 32.292 -0.138 RESID 210 (E): N 115.808 115.808 119.457 -3.649 RESID 210 (E): HA 3.852 3.852 4.114 -0.262 RESID 210 (E): C 179.293 179.293 178.870 0.423 RESID 210 (E): CA 61.174 61.174 59.140 2.034 RESID 210 (E): CB 28.343 28.343 28.881 -0.538 RESID 211 (L): N 117.946 117.946 120.708 -2.762 RESID 211 (L): HA 3.848 3.848 4.195 -0.347 RESID 211 (L): C 178.109 178.109 178.436 -0.327 RESID 211 (L): CA 57.588 57.588 57.004 0.584 RESID 211 (L): CB 41.805 41.805 41.890 -0.085 RESID 212 (G): N 106.403 106.403 106.798 -0.395 RESID 212 (G): C 174.564 174.564 175.589 -1.025 RESID 212 (G): CA 48.868 48.868 47.180 1.688 RESID 213 (R): N 118.309 118.309 120.839 -2.530 RESID 213 (R): HA 2.890 2.890 4.258 -1.368 RESID 213 (R): C 179.327 179.327 178.519 0.808 RESID 213 (R): CA 59.772 59.772 59.105 0.667 RESID 213 (R): CB 29.460 29.460 29.584 -0.124 RESID 214 (W): N 118.741 118.741 122.114 -3.373 RESID 214 (W): HA 3.958 3.958 4.489 -0.531 RESID 214 (W): C 178.237 178.237 177.356 0.881 RESID 214 (W): CA 62.810 62.810 58.727 4.083 RESID 214 (W): CB 30.051 30.051 30.464 -0.413 RESID 215 (L): N 117.952 117.952 121.011 -3.059 RESID 215 (L): HA 4.011 4.011 3.576 0.435 RESID 215 (L): C 178.146 178.146 178.060 0.086 RESID 215 (L): CA 58.689 58.689 58.203 0.486 RESID 215 (L): CB 42.080 42.080 41.471 0.609 RESID 216 (Y): N 117.989 117.989 116.284 1.705 RESID 216 (Y): HA 3.802 3.802 4.039 -0.237 RESID 216 (Y): C 176.129 176.129 177.472 -1.343 RESID 216 (Y): CA 62.616 62.616 61.470 1.146 RESID 216 (Y): CB 40.457 40.457 37.236 3.221 RESID 217 (A): N 119.701 119.701 121.826 -2.125 RESID 217 (A): HA 3.903 3.903 3.953 -0.050 RESID 217 (A): C 179.065 179.065 178.538 0.527 RESID 217 (A): CA 55.265 55.265 54.486 0.779 RESID 217 (A): CB 20.303 20.303 17.526 2.777 RESID 218 (L): N 116.571 116.571 116.924 -0.353 RESID 218 (L): HA 4.018 4.018 3.687 0.331 RESID 218 (L): C 179.727 179.727 179.246 0.481 RESID 218 (L): CA 58.455 58.455 56.897 1.558 RESID 218 (L): CB 41.090 41.090 41.409 -0.319 RESID 219 (L): N 117.767 117.767 120.312 -2.545 RESID 219 (L): HA 4.033 4.033 3.828 0.205 RESID 219 (L): C 179.957 179.957 179.075 0.882 RESID 219 (L): CA 58.289 58.289 57.713 0.576 RESID 219 (L): CB 41.198 41.198 41.055 0.143 RESID 220 (A): N 120.157 120.157 119.623 0.534 RESID 220 (A): HA 3.634 3.634 4.122 -0.488 RESID 220 (A): C 177.257 177.257 177.839 -0.582 RESID 220 (A): CA 54.629 54.629 54.064 0.565 RESID 220 (A): CB 17.526 17.526 18.058 -0.532 RESID 221 (C): N 112.095 112.095 115.693 -3.598 RESID 221 (C): HA 4.215 4.215 4.365 -0.150 RESID 221 (C): C 175.443 175.443 174.247 1.196 RESID 221 (C): CA 60.730 60.730 58.639 2.091 RESID 221 (C): CB 29.176 29.176 28.018 1.158 RESID 222 (L): N 123.837 123.837 123.283 0.554 RESID 222 (L): HA 4.443 4.443 4.329 0.114 RESID 222 (L): C 176.700 176.700 176.472 0.228 RESID 222 (L): CA 55.541 55.541 54.783 0.758 RESID 222 (L): CB 43.127 43.127 42.043 1.084 RESID 223 (E): N 127.156 127.156 125.096 2.060 RESID 223 (E): HA 4.287 4.287 4.330 -0.043 RESID 223 (E): C 175.048 175.048 176.630 -1.582 RESID 223 (E): CA 56.599 56.599 55.992 0.607 RESID 223 (E): CB 30.868 30.868 30.390 0.478 RESID 224 (K): N 119.284 119.284 120.226 -0.942 RESID 224 (K): HA 4.442 4.442 4.152 0.290 RESID 224 (K): C 175.151 175.151 176.002 -0.851 RESID 224 (K): CA 54.211 54.211 58.670 -4.459 RESID 224 (K): CB 33.633 33.633 31.391 2.242 RESID 225 (P): HA 4.512 4.512 4.447 0.065 RESID 225 (P): C 175.713 175.713 176.293 -0.580 RESID 225 (P): CA 61.820 61.820 63.031 -1.211 RESID 225 (P): CB 34.313 34.313 32.107 2.206 RESID 226 (L): N 122.647 122.647 123.016 -0.369 RESID 226 (L): HA 4.365 4.365 4.538 -0.173 RESID 226 (L): C 178.558 178.558 176.604 1.954 RESID 226 (L): CA 55.079 55.079 53.594 1.485 RESID 226 (L): CB 42.583 42.583 42.921 -0.338 RESID 227 (L): N 125.533 125.533 125.105 0.428 RESID 227 (L): HA 4.563 4.563 4.484 0.079 RESID 227 (L): C 176.406 176.406 177.101 -0.695 RESID 227 (L): CA 53.812 53.812 53.452 0.360 RESID 227 (L): CB 40.202 40.202 41.722 -1.520 RESID 228 (P): HA 4.295 4.295 4.316 -0.021 RESID 228 (P): C 179.449 179.449 178.570 0.879 RESID 228 (P): CA 66.350 66.350 65.492 0.858 RESID 228 (P): CB 31.957 31.957 31.770 0.187 RESID 229 (E): N 116.897 116.897 118.833 -1.936 RESID 229 (E): HA 4.121 4.121 4.082 0.039 RESID 229 (E): C 178.771 178.771 178.348 0.423 RESID 229 (E): CA 59.886 59.886 59.209 0.677 RESID 229 (E): CB 28.516 28.516 28.270 0.246 RESID 230 (A): N 121.490 121.490 122.919 -1.429 RESID 230 (A): HA 4.063 4.063 3.918 0.144 RESID 230 (A): C 178.464 178.464 179.520 -1.056 RESID 230 (A): CA 54.786 54.786 54.664 0.121 RESID 230 (A): CB 19.294 19.294 17.956 1.339 RESID 231 (H): N 118.035 118.035 116.855 1.180 RESID 231 (H): HA 4.003 4.003 3.934 0.069 RESID 231 (H): C 176.548 176.548 177.690 -1.142 RESID 231 (H): CA 60.035 60.035 58.353 1.682 RESID 231 (H): CB 30.636 30.636 29.360 1.276 RESID 232 (S): N 111.430 111.430 115.535 -4.105 RESID 232 (S): HA 4.055 4.055 4.084 -0.029 RESID 232 (S): C 177.604 177.604 177.024 0.580 RESID 232 (S): CA 61.562 61.562 61.571 -0.009 RESID 232 (S): CB 62.659 62.659 63.069 -0.410 RESID 233 (L): N 121.487 121.487 120.459 1.028 RESID 233 (L): HA 4.124 4.124 3.975 0.149 RESID 233 (L): C 179.954 179.954 178.583 1.371 RESID 233 (L): CA 57.882 57.882 57.748 0.134 RESID 233 (L): CB 42.690 42.690 41.960 0.730 RESID 234 (I): N 113.730 113.730 115.359 -1.629 RESID 234 (I): HA 4.022 4.022 3.575 0.447 RESID 234 (I): C 177.628 177.628 177.565 0.063 RESID 234 (I): CA 65.837 65.837 64.565 1.272 RESID 234 (I): CB 36.769 36.769 37.197 -0.427 RESID 235 (R): N 121.994 121.994 119.712 2.282 RESID 235 (R): HA 3.812 3.812 3.991 -0.179 RESID 235 (R): C 178.236 178.236 178.506 -0.270 RESID 235 (R): CA 60.358 60.358 58.908 1.450 RESID 236 (Q): N 119.391 119.391 120.925 -1.534 RESID 236 (Q): HA 4.035 4.035 4.098 -0.063 RESID 236 (Q): C 178.759 178.759 178.522 0.237 RESID 236 (Q): CA 58.802 58.802 58.379 0.423 RESID 236 (Q): CB 28.119 28.119 27.978 0.141 RESID 237 (L): N 121.178 121.178 116.734 4.444 RESID 237 (L): HA 4.347 4.347 4.310 0.037 RESID 237 (L): C 179.032 179.032 179.276 -0.244 RESID 237 (L): CA 58.030 58.030 57.398 0.632 RESID 237 (L): CB 42.065 42.065 41.041 1.024 RESID 238 (A): N 121.754 121.754 122.635 -0.881 RESID 238 (A): HA 3.951 3.951 4.060 -0.109 RESID 238 (A): C 179.520 179.520 179.343 0.177 RESID 238 (A): CA 55.894 55.894 54.736 1.158 RESID 238 (A): CB 18.162 18.162 18.255 -0.093 RESID 239 (R): N 118.120 118.120 116.012 2.108 RESID 239 (R): HA 4.010 4.010 4.108 -0.098 RESID 239 (R): C 179.055 179.055 178.726 0.329 RESID 239 (R): CA 59.883 59.883 58.139 1.744 RESID 239 (R): CB 29.546 29.546 29.451 0.095 RESID 240 (R): N 121.372 121.372 118.612 2.760 RESID 240 (R): C 178.491 178.491 178.327 0.164 RESID 240 (R): CA 57.808 57.808 57.713 0.095 RESID 241 (C): N 116.184 116.184 117.730 -1.546 RESID 241 (C): HA 4.178 4.178 4.070 0.108 RESID 241 (C): C 176.551 176.551 176.550 0.001 RESID 241 (C): CA 64.845 64.845 63.351 1.494 RESID 241 (C): CB 27.364 27.364 26.989 0.375 RESID 242 (S): N 114.697 114.697 114.699 -0.002 RESID 242 (S): HA 3.986 3.986 4.146 -0.160 RESID 242 (S): CA 62.000 62.000 62.030 -0.030 RESID 242 (S): CB 62.769 62.769 62.672 0.097 RESID 243 (E): N 122.380 122.380 120.811 1.569 RESID 243 (E): HA 4.023 4.023 4.063 -0.040 RESID 243 (E): C 179.484 179.484 178.616 0.868 RESID 243 (E): CA 59.394 59.394 59.318 0.076 RESID 243 (E): CB 30.009 30.009 29.567 0.442 RESID 244 (V): N 118.336 118.336 118.070 0.266 RESID 244 (V): HA 3.723 3.723 3.607 0.116 RESID 244 (V): C 178.304 178.304 177.691 0.613 RESID 244 (V): CA 65.967 65.967 66.325 -0.358 RESID 244 (V): CB 31.601 31.601 30.568 1.033 RESID 245 (R): N 120.212 120.212 118.961 1.251 RESID 245 (R): HA 3.728 3.728 4.050 -0.322 RESID 245 (R): C 177.255 177.255 178.220 -0.965 RESID 245 (R): CA 59.586 59.586 57.820 1.766 RESID 245 (R): CB 30.794 30.794 29.310 1.484 RESID 246 (L): N 116.383 116.383 118.928 -2.545 RESID 246 (L): HA 4.189 4.189 4.113 0.076 RESID 246 (L): C 178.279 178.279 178.410 -0.131 RESID 246 (L): CA 56.764 56.764 56.956 -0.192 RESID 246 (L): CB 42.330 42.330 41.680 0.650 RESID 247 (L): N 117.433 117.433 117.052 0.381 RESID 247 (L): HA 4.339 4.339 4.147 0.192 RESID 247 (L): C 177.930 177.930 177.923 0.007 RESID 247 (L): CA 55.024 55.024 56.042 -1.018 RESID 247 (L): CB 42.254 42.254 42.300 -0.046 RESID 248 (V): N 118.009 118.009 120.146 -2.137 RESID 248 (V): HA 4.007 4.007 3.821 0.186 RESID 248 (V): C 176.093 176.093 176.027 0.066 RESID 248 (V): CA 62.753 62.753 64.000 -1.247 RESID 248 (V): CB 32.142 32.142 32.177 -0.035 RESID 249 (D): N 123.889 123.889 122.898 0.991 RESID 249 (D): HA 4.639 4.639 4.659 -0.020 RESID 249 (D): C 176.171 176.171 175.996 0.175 RESID 249 (D): CA 55.031 55.031 55.245 -0.214 RESID 249 (D): CB 42.089 42.089 41.390 0.699 RESID 250 (S): N 113.509 113.509 113.994 -0.485 RESID 250 (S): HA 4.592 4.592 4.647 -0.055 RESID 250 (S): C 174.673 174.673 174.751 -0.078 RESID 250 (S): CA 57.626 57.626 57.136 0.490 RESID 250 (S): CB 64.536 64.536 64.100 0.436 RESID 251 (K): N 123.089 123.089 127.400 -4.311 RESID 251 (K): HA 4.065 4.065 4.135 -0.070 RESID 251 (K): C 175.837 175.837 177.311 -1.474 RESID 251 (K): CA 57.490 57.490 58.432 -0.942 RESID 251 (K): CB 32.100 32.100 32.313 -0.213 RESID 252 (D): N 117.431 117.431 115.817 1.614 RESID 252 (D): HA 4.624 4.624 4.556 0.068 RESID 252 (D): C 175.468 175.468 176.862 -1.394 RESID 252 (D): CA 54.110 54.110 54.284 -0.174 RESID 252 (D): CB 41.098 41.098 40.754 0.344 RESID 253 (D): N 122.247 122.247 121.717 0.530 RESID 253 (D): HA 4.452 4.452 4.262 0.190 RESID 253 (D): CA 55.120 55.120 56.459 -1.339 RESID 253 (D): CB 43.601 43.601 40.681 2.920 RESID 254 (E): N 126.031 126.031 116.688 9.343 RESID 254 (E): CA 58.628 58.628 57.085 1.543 RESID 254 (E): CB 29.695 29.695 29.686 0.009 RESID 255 (R): N 119.113 119.113 119.464 -0.351 RESID 255 (R): HA 4.187 4.187 4.559 -0.372 RESID 255 (R): C 177.334 177.334 177.649 -0.315 RESID 255 (R): CA 58.540 58.540 58.403 0.137 RESID 256 (V): N 116.595 116.595 121.849 -5.254 RESID 256 (V): HA 3.325 3.325 3.760 -0.435 RESID 256 (V): CA 69.497 69.497 68.782 0.715 RESID 256 (V): CB 29.501 29.501 29.134 0.367 RESID 257 (P): HA 3.578 3.578 4.140 -0.562 RESID 257 (P): C 177.704 177.704 178.550 -0.846 RESID 257 (P): CA 66.171 66.171 66.509 -0.338 RESID 257 (P): CB 31.669 31.669 30.619 1.050 RESID 258 (A): N 117.252 117.252 120.648 -3.396 RESID 258 (A): HA 3.950 3.950 4.170 -0.220 RESID 258 (A): C 179.046 179.046 180.322 -1.276 RESID 258 (A): CA 55.122 55.122 55.054 0.068 RESID 258 (A): CB 21.015 21.015 18.229 2.786 RESID 259 (L): N 117.741 117.741 119.270 -1.529 RESID 259 (L): HA 3.759 3.759 3.900 -0.141 RESID 259 (L): C 178.676 178.676 179.090 -0.414 RESID 259 (L): CA 58.027 58.027 58.390 -0.363 RESID 259 (L): CB 41.256 41.256 41.817 -0.561 RESID 260 (N): N 116.085 116.085 118.144 -2.059 RESID 260 (N): HA 4.182 4.182 4.334 -0.152 RESID 260 (N): C 178.872 178.872 177.912 0.960 RESID 260 (N): CA 55.750 55.750 56.209 -0.459 RESID 260 (N): CB 37.615 37.615 38.631 -1.016 RESID 261 (L): N 122.547 122.547 120.698 1.849 RESID 261 (L): HA 4.163 4.163 4.236 -0.073 RESID 261 (L): C 176.074 176.074 179.036 -2.962 RESID 261 (L): CA 54.422 54.422 57.400 -2.978 RESID 261 (L): CB 41.084 41.084 41.294 -0.210 RESID 262 (L): N 118.924 118.924 120.969 -2.045 RESID 262 (L): HA 3.913 3.913 4.038 -0.125 RESID 262 (L): C 178.947 178.947 179.155 -0.208 RESID 262 (L): CA 58.994 58.994 58.070 0.924 RESID 262 (L): CB 42.038 42.038 41.312 0.726 RESID 263 (I): N 117.776 117.776 117.655 0.121 RESID 263 (I): HA 3.429 3.429 3.751 -0.322 RESID 263 (I): C 178.496 178.496 177.724 0.772 RESID 263 (I): CA 66.981 66.981 63.542 3.438 RESID 263 (I): CB 39.130 39.130 36.252 2.878 RESID 264 (C): N 121.278 121.278 118.875 2.403 RESID 264 (C): HA 4.395 4.395 4.092 0.303 RESID 264 (C): C 176.124 176.124 177.178 -1.054 RESID 264 (C): CA 61.571 61.571 63.082 -1.511 RESID 264 (C): CB 25.955 25.955 26.651 -0.696 RESID 265 (L): N 118.506 118.506 120.238 -1.732 RESID 265 (L): HA 3.963 3.963 3.955 0.008 RESID 265 (L): C 180.274 180.274 178.505 1.769 RESID 265 (L): CA 58.427 58.427 58.137 0.290 RESID 265 (L): CB 40.785 40.785 41.814 -1.029 RESID 266 (V): N 118.351 118.351 118.584 -0.233 RESID 266 (V): HA 3.813 3.813 3.635 0.178 RESID 266 (V): CA 68.205 68.205 66.899 1.306 RESID 266 (V): CB 32.256 32.256 31.344 0.912 RESID 267 (S): N 112.360 112.360 113.863 -1.503 RESID 267 (S): HA 4.051 4.051 4.258 -0.207 RESID 267 (S): C 175.589 175.589 175.359 0.230 RESID 267 (S): CA 60.618 60.618 61.148 -0.530 RESID 267 (S): CB 63.778 63.778 63.093 0.685 RESID 268 (R): N 116.867 116.867 118.647 -1.780 RESID 268 (R): HA 4.580 4.580 4.181 0.399 RESID 268 (R): C 177.681 177.681 178.861 -1.180 RESID 268 (R): CA 56.455 56.455 58.372 -1.917 RESID 268 (R): CB 31.050 31.050 30.627 0.423 RESID 269 (Y): N 119.113 119.113 120.599 -1.486 RESID 269 (Y): HA 4.297 4.297 4.336 -0.039 RESID 269 (Y): C 175.992 175.992 177.292 -1.300 RESID 269 (Y): CA 61.927 61.927 60.948 0.979 RESID 269 (Y): CB 39.007 39.007 39.048 -0.041 RESID 270 (F): N 113.253 113.253 120.024 -6.771 RESID 270 (F): HA 4.473 4.473 4.442 0.031 RESID 270 (F): C 175.642 175.642 175.679 -0.037 RESID 270 (F): CA 59.203 59.203 59.043 0.160 RESID 270 (F): CB 38.372 38.372 39.732 -1.360 RESID 271 (D): N 112.615 112.615 115.297 -2.682 RESID 271 (D): HA 4.346 4.346 4.120 0.226 RESID 271 (D): C 175.421 175.421 174.247 1.174 RESID 271 (D): CA 56.329 56.329 55.405 0.924 RESID 271 (D): CB 39.489 39.489 39.206 0.283 RESID 272 (Q): N 118.604 118.604 119.053 -0.449 RESID 272 (Q): HA 4.756 4.756 4.088 0.668 RESID 272 (Q): C 176.580 176.580 176.390 0.190 RESID 272 (Q): CA 52.056 52.056 55.003 -2.947 RESID 272 (Q): CB 26.224 26.224 27.983 -1.758 RESID 273 (R): N 120.769 120.769 124.117 -3.348 RESID 273 (R): HA 3.877 3.877 4.010 -0.133 RESID 273 (R): C 177.294 177.294 177.861 -0.567 RESID 273 (R): CA 59.150 59.150 58.645 0.505 RESID 273 (R): CB 30.249 30.249 29.728 0.521 RESID 274 (D): N 116.531 116.531 118.866 -2.335 RESID 274 (D): HA 4.394 4.394 4.461 -0.067 RESID 274 (D): C 176.287 176.287 177.094 -0.807 RESID 274 (D): CA 55.013 55.013 56.410 -1.397 RESID 274 (D): CB 38.743 38.743 39.995 -1.252 RESID 275 (L): N 119.449 119.449 118.998 0.451 RESID 275 (L): HA 4.422 4.422 4.384 0.038 RESID 275 (L): C 175.775 175.775 175.719 0.056 RESID 275 (L): CA 53.986 53.986 54.704 -0.718 RESID 275 (L): CB 41.189 41.189 42.633 -1.444 RESID 276 (A): N 120.138 120.138 121.854 -1.716 RESID 276 (A): HA 4.193 4.193 4.160 0.033 RESID 276 (A): C 178.151 178.151 176.495 1.656 RESID 276 (A): CA 52.193 52.193 52.667 -0.474 RESID 276 (A): CB 19.789 19.789 18.834 0.955 RESID 277 (D): N 120.481 120.481 124.662 -4.181 RESID 277 (D): HA 4.675 4.675 4.762 -0.087 RESID 277 (D): C 175.832 175.832 175.152 0.680 RESID 277 (D): CA 54.497 54.497 53.347 1.150 RESID 277 (D): CB 41.128 41.128 42.428 -1.300 RESID 278 (E): N 125.411 125.411 123.818 1.593 RESID 278 (E): HA 4.724 4.724 4.559 0.165 RESID 278 (E): C 174.468 174.468 175.935 -1.467 RESID 278 (E): CA 53.412 53.412 54.010 -0.598 RESID 278 (E): CB 30.265 30.265 30.161 0.104 RESID 279 (P): HA 4.401 4.401 4.406 -0.005 RESID 279 (P): C 176.774 176.774 176.844 -0.070 RESID 279 (P): CA 63.222 63.222 64.046 -0.824 RESID 279 (P): CB 32.237 32.237 32.478 -0.241 RESID 280 (S): N 115.767 115.767 110.998 4.769 RESID 280 (S): HA 4.400 4.400 4.513 -0.113 RESID 280 (S): C 174.367 174.367 173.785 0.582 RESID 280 (S): CA 58.311 58.311 58.406 -0.095 RESID 280 (S): CB 63.731 63.731 63.389 0.342 RESID 281 (L): N 123.948 123.948 119.709 4.239 RESID 281 (L): HA 4.376 4.376 4.269 0.107 RESID 281 (L): C 176.913 176.913 175.927 0.986 RESID 281 (L): CA 55.022 55.022 55.634 -0.612 RESID 281 (L): CB 42.499 42.499 39.990 2.509 RESID 282 (E): N 121.552 121.552 112.427 9.125 RESID 282 (E): HA 4.247 4.247 3.881 0.366 RESID 282 (E): C 174.914 174.914 175.883 -0.969 RESID 282 (E): CA 56.369 56.369 57.286 -0.917 RESID 282 (E): CB 30.657 30.657 27.742 2.915 N HA C CA CB H RESID 97 (S): -2.711 0.181 -0.704 -2.362 0.931 ----- RESID 98 (P): ----- 0.029 -1.102 -2.158 0.738 ----- RESID 99 (T): -2.085 -0.257 0.148 -4.415 2.239 ----- RESID 100 (L): 2.043 0.249 0.871 0.098 -0.525 ----- RESID 101 (Q): -0.944 0.159 -0.202 0.712 -0.238 ----- RESID 102 (W): 3.730 -0.228 0.065 4.169 0.662 ----- RESID 103 (Q): -3.368 1.034 -0.339 1.731 -0.096 ----- RESID 104 (Q): -0.689 -0.033 1.521 0.169 -0.104 ----- RESID 105 (Q): 2.226 0.168 0.766 -0.049 -0.140 ----- RESID 106 (Q): -1.015 -0.155 2.236 -1.485 -2.485 ----- RESID 107 (V): 1.638 -0.284 -0.455 2.531 0.371 ----- RESID 108 (A): 1.960 0.280 1.725 -0.098 -0.135 ----- RESID 109 (Q): -0.526 0.001 0.668 0.058 -0.304 ----- RESID 110 (F): -0.334 0.238 -0.422 -0.907 1.064 ----- RESID 111 (S): -0.605 -0.254 0.847 0.633 0.290 ----- RESID 112 (T): -0.788 -0.183 -0.257 0.378 -0.246 ----- RESID 113 (V): 3.574 0.041 1.009 1.015 0.560 ----- RESID 114 (R): 0.105 -0.265 0.596 0.478 0.756 ----- RESID 115 (Q): 1.958 0.113 1.094 0.272 -0.131 ----- RESID 116 (N): 1.797 0.014 0.884 0.142 -0.386 ----- RESID 117 (V): 3.908 -0.218 0.989 1.197 -0.122 ----- RESID 118 (N): 0.361 -0.132 0.224 0.929 0.411 ----- RESID 119 (K): -1.012 0.063 0.430 0.229 0.855 ----- RESID 120 (H): -1.359 0.312 -1.275 -0.569 2.096 ----- RESID 121 (R): 1.493 0.194 -0.105 0.881 0.189 ----- RESID 122 (S): -1.329 -0.193 0.142 0.468 -0.417 ----- RESID 123 (H): 0.680 -0.242 0.201 0.390 -0.161 ----- RESID 124 (W): 0.327 0.366 -0.116 1.640 0.495 ----- RESID 125 (K): -0.127 0.008 -0.617 0.329 0.046 ----- RESID 126 (S): -1.978 -0.083 0.503 -0.382 0.981 ----- RESID 127 (Q): 1.925 -0.441 -0.289 -0.036 -1.282 ----- RESID 128 (Q): 1.149 0.042 -0.421 -1.915 0.049 ----- RESID 129 (L): 15.409 -0.270 1.047 -0.071 0.260 ----- RESID 130 (D): 1.345 0.269 -0.385 -1.816 2.179 ----- RESID 131 (S): 5.137 0.159 0.466 -0.591 -0.029 ----- RESID 132 (N): 6.127 -0.307 -0.391 1.299 -2.600 ----- RESID 133 (V): 1.550 0.457 1.262 -0.998 0.218 ----- RESID 134 (T): 6.665 -0.274 -0.201 -1.294 0.043 ----- RESID 135 (M): 3.181 -1.135 -0.050 1.635 -2.686 ----- RESID 136 (P): ----- 0.284 0.168 -1.302 -0.421 ----- RESID 137 (K): -3.379 0.473 1.924 -0.213 -0.309 ----- RESID 138 (S): 2.628 -0.342 -0.614 1.995 0.005 ----- RESID 139 (E): -1.813 0.176 -0.246 -0.087 0.012 ----- RESID 140 (D): 1.920 -0.315 -2.176 -1.423 -1.311 ----- RESID 141 (E): 6.098 -1.832 -0.494 -1.656 -0.059 ----- RESID 142 (E): -3.176 -0.095 0.393 -0.170 -0.029 ----- RESID 143 (G): 0.786 ----- 1.704 1.297 ----- ----- RESID 144 (W): -1.464 -0.256 0.491 3.802 0.476 ----- RESID 145 (K): 1.543 -0.442 -0.681 1.436 0.669 ----- RESID 146 (K): -2.681 -0.353 1.141 0.444 0.486 ----- RESID 147 (F): 1.689 -0.176 -2.169 0.804 0.986 ----- RESID 148 (C): -5.061 -0.317 -0.715 -0.170 -0.061 ----- RESID 149 (L): -5.389 0.285 1.260 -1.315 -1.005 ----- RESID 150 (G): 2.053 ----- 1.512 0.087 ----- ----- RESID 151 (E): -0.556 ----- ----- ----- ----- ----- RESID 152 (K): ----- -0.007 0.000 0.367 0.031 ----- RESID 153 (L): -0.002 0.446 -0.232 -1.045 1.041 ----- RESID 154 (C): -1.095 0.321 -1.445 -0.739 0.749 ----- RESID 155 (A): 2.837 0.095 0.079 0.383 0.606 ----- RESID 156 (D): 2.583 0.423 -0.183 -1.647 1.143 ----- RESID 157 (G): 2.554 ----- 0.016 0.128 ----- ----- RESID 158 (A): 2.581 -0.000 0.588 0.571 -0.610 ----- RESID 159 (V): -1.737 0.430 -0.315 -3.078 0.996 ----- RESID 160 (G): 8.223 ----- -1.086 -1.131 ----- ----- RESID 161 (P): ----- -0.101 0.510 -0.489 -0.331 ----- RESID 162 (A): 4.648 -0.023 2.429 0.541 -1.263 ----- RESID 163 (T): 0.233 -0.043 0.258 -1.019 0.044 ----- RESID 164 (N): -3.570 0.084 0.038 -0.118 1.605 ----- RESID 165 (E): 0.225 -0.032 0.071 1.353 1.050 ----- RESID 166 (S): 3.160 0.479 -0.596 -1.752 0.397 ----- RESID 167 (P): ----- 0.251 0.328 -0.646 0.028 ----- RESID 168 (G): 6.824 ----- -0.234 -0.381 ----- ----- RESID 169 (I): 0.340 -0.493 1.699 1.203 -1.254 ----- RESID 170 (D): 7.816 -0.039 -0.586 -1.414 0.177 ----- RESID 171 (Y): 2.302 -0.167 -0.892 -1.717 -0.323 ----- RESID 172 (V): 0.311 0.091 ----- -1.593 0.799 ----- RESID 173 (Q): 0.682 -0.019 ----- 0.365 2.192 ----- RESID 174 (I): -3.600 0.176 -0.549 0.723 0.122 ----- RESID 175 (G): 3.077 ----- -0.576 -0.055 ----- ----- RESID 176 (F): 0.062 -0.700 2.684 ----- -0.150 ----- RESID 178 (P): ----- ----- -1.653 -2.139 -6.289 ----- RESID 179 (L): 2.680 -0.718 0.773 -0.452 -3.524 ----- RESID 180 (L): 9.564 -0.277 ----- 0.804 -1.417 ----- RESID 181 (S): ----- ----- -1.367 0.139 -0.473 ----- RESID 182 (I): -3.462 0.244 -0.309 0.851 1.352 ----- RESID 183 (V): -8.932 0.612 2.132 -1.035 -0.415 ----- RESID 184 (S): 2.408 -0.000 -1.726 1.456 0.092 ----- RESID 185 (R): -3.334 -0.045 -0.554 0.239 0.990 ----- RESID 186 (M): -1.554 0.105 0.953 0.564 1.496 ----- RESID 187 (N): -1.199 0.172 -1.295 -2.180 -1.780 ----- RESID 188 (Q): -4.870 -0.027 1.412 -0.453 -0.179 ----- RESID 189 (A): 3.179 -0.046 1.194 0.710 -0.293 ----- RESID 190 (T): 2.658 -0.131 -1.769 1.587 -0.082 ----- RESID 191 (V): 1.271 -0.393 -0.479 1.393 1.136 ----- RESID 192 (T): -2.550 -0.452 -0.810 0.725 -0.154 ----- RESID 193 (S): 1.304 -0.353 -2.794 1.544 5.249 ----- RESID 194 (V): -2.321 -0.354 1.449 1.183 -1.656 ----- RESID 195 (L): 1.403 -0.057 1.321 1.052 0.053 ----- RESID 196 (E): 3.865 0.531 -0.417 0.422 -1.079 ----- RESID 197 (Y): 2.916 0.409 1.744 -0.825 -0.566 ----- RESID 198 (L): -0.870 0.518 0.499 0.084 -0.181 ----- RESID 199 (S): 3.693 0.033 1.574 1.767 -0.228 ----- RESID 200 (N): 3.723 -0.126 1.550 0.124 -1.886 ----- RESID 201 (W): 4.029 -0.189 0.878 2.307 -0.056 ----- RESID 202 (F): -0.159 0.379 0.453 -4.544 -4.558 ----- RESID 203 (G): -2.214 ----- 0.533 1.820 ----- ----- RESID 204 (E): -2.550 0.153 0.588 0.332 2.055 ----- RESID 205 (R): 0.101 0.565 -1.349 -1.741 3.407 ----- RESID 206 (D): -3.149 0.243 -1.062 -0.520 0.956 ----- RESID 207 (F): 7.711 -0.053 0.142 1.296 4.081 ----- RESID 208 (T): -0.658 1.171 -0.897 -5.880 0.346 ----- RESID 209 (P): ----- -0.235 -0.767 0.462 -0.138 ----- RESID 210 (E): -3.649 -0.262 0.423 2.034 -0.538 ----- RESID 211 (L): -2.762 -0.347 -0.327 0.584 -0.085 ----- RESID 212 (G): -0.395 ----- -1.025 1.688 ----- ----- RESID 213 (R): -2.530 -1.368 0.808 0.667 -0.124 ----- RESID 214 (W): -3.373 -0.531 0.881 4.083 -0.413 ----- RESID 215 (L): -3.059 0.435 0.086 0.486 0.609 ----- RESID 216 (Y): 1.705 -0.237 -1.343 1.146 3.221 ----- RESID 217 (A): -2.125 -0.050 0.527 0.779 2.777 ----- RESID 218 (L): -0.353 0.331 0.481 1.558 -0.319 ----- RESID 219 (L): -2.545 0.205 0.882 0.576 0.143 ----- RESID 220 (A): 0.534 -0.488 -0.582 0.565 -0.532 ----- RESID 221 (C): -3.598 -0.150 1.196 2.091 1.158 ----- RESID 222 (L): 0.554 0.114 0.228 0.758 1.084 ----- RESID 223 (E): 2.060 -0.043 -1.582 0.607 0.478 ----- RESID 224 (K): -0.942 0.290 -0.851 -4.459 2.242 ----- RESID 225 (P): ----- 0.065 -0.580 -1.211 2.206 ----- RESID 226 (L): -0.369 -0.173 1.954 1.485 -0.338 ----- RESID 227 (L): 0.428 0.079 -0.695 0.360 -1.520 ----- RESID 228 (P): ----- -0.021 0.879 0.858 0.187 ----- RESID 229 (E): -1.936 0.039 0.423 0.677 0.246 ----- RESID 230 (A): -1.429 0.144 -1.056 0.121 1.339 ----- RESID 231 (H): 1.180 0.069 -1.142 1.682 1.276 ----- RESID 232 (S): -4.105 -0.029 0.580 -0.009 -0.410 ----- RESID 233 (L): 1.028 0.149 1.371 0.134 0.730 ----- RESID 234 (I): -1.629 0.447 0.063 1.272 -0.427 ----- RESID 235 (R): 2.282 -0.179 -0.270 1.450 ----- ----- RESID 236 (Q): -1.534 -0.063 0.237 0.423 0.141 ----- RESID 237 (L): 4.444 0.037 -0.244 0.632 1.024 ----- RESID 238 (A): -0.881 -0.109 0.177 1.158 -0.093 ----- RESID 239 (R): 2.108 -0.098 0.329 1.744 0.095 ----- RESID 240 (R): 2.760 ----- 0.164 0.095 ----- ----- RESID 241 (C): -1.546 0.108 0.001 1.494 0.375 ----- RESID 242 (S): -0.002 -0.160 ----- -0.030 0.097 ----- RESID 243 (E): 1.569 -0.040 0.868 0.076 0.442 ----- RESID 244 (V): 0.266 0.116 0.613 -0.358 1.033 ----- RESID 245 (R): 1.251 -0.322 -0.965 1.766 1.484 ----- RESID 246 (L): -2.545 0.076 -0.131 -0.192 0.650 ----- RESID 247 (L): 0.381 0.192 0.007 -1.018 -0.046 ----- RESID 248 (V): -2.137 0.186 0.066 -1.247 -0.035 ----- RESID 249 (D): 0.991 -0.020 0.175 -0.214 0.699 ----- RESID 250 (S): -0.485 -0.055 -0.078 0.490 0.436 ----- RESID 251 (K): -4.311 -0.070 -1.474 -0.942 -0.213 ----- RESID 252 (D): 1.614 0.068 -1.394 -0.174 0.344 ----- RESID 253 (D): 0.530 0.190 ----- -1.339 2.920 ----- RESID 254 (E): 9.343 ----- ----- 1.543 0.009 ----- RESID 255 (R): -0.351 -0.372 -0.315 0.137 ----- ----- RESID 256 (V): -5.254 -0.435 ----- 0.715 0.367 ----- RESID 257 (P): ----- -0.562 -0.846 -0.338 1.050 ----- RESID 258 (A): -3.396 -0.220 -1.276 0.068 2.786 ----- RESID 259 (L): -1.529 -0.141 -0.414 -0.363 -0.561 ----- RESID 260 (N): -2.059 -0.152 0.960 -0.459 -1.016 ----- RESID 261 (L): 1.849 -0.073 -2.962 -2.978 -0.210 ----- RESID 262 (L): -2.045 -0.125 -0.208 0.924 0.726 ----- RESID 263 (I): 0.121 -0.322 0.772 3.438 2.878 ----- RESID 264 (C): 2.403 0.303 -1.054 -1.511 -0.696 ----- RESID 265 (L): -1.732 0.008 1.769 0.290 -1.029 ----- RESID 266 (V): -0.233 0.178 ----- 1.306 0.912 ----- RESID 267 (S): -1.503 -0.207 0.230 -0.530 0.685 ----- RESID 268 (R): -1.780 0.399 -1.180 -1.917 0.423 ----- RESID 269 (Y): -1.486 -0.039 -1.300 0.979 -0.041 ----- RESID 270 (F): -6.771 0.031 -0.037 0.160 -1.360 ----- RESID 271 (D): -2.682 0.226 1.174 0.924 0.283 ----- RESID 272 (Q): -0.449 0.668 0.190 -2.947 -1.758 ----- RESID 273 (R): -3.348 -0.133 -0.567 0.505 0.521 ----- RESID 274 (D): -2.335 -0.067 -0.807 -1.397 -1.252 ----- RESID 275 (L): 0.451 0.038 0.056 -0.718 -1.444 ----- RESID 276 (A): -1.716 0.033 1.656 -0.474 0.955 ----- RESID 277 (D): -4.181 -0.087 0.680 1.150 -1.300 ----- RESID 278 (E): 1.593 0.165 -1.467 -0.598 0.104 ----- RESID 279 (P): ----- -0.005 -0.070 -0.824 -0.241 ----- RESID 280 (S): 4.769 -0.113 0.582 -0.095 0.342 ----- RESID 281 (L): 4.239 0.107 0.986 -0.612 2.509 ----- RESID 282 (E): 9.125 0.366 -0.969 -0.917 2.915 ----- DATA CS_STAT_INFO N RMS: 3.294 ppm Count: 173 Average Difference: -0.360 +/- 3.284 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 181 Average Difference: 0.008 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 1.005 ppm Count: 177 Average Difference: -0.054 +/- 1.006 ppm DATA CS_STAT_INFO CA RMS: 1.434 ppm Count: 184 Average Difference: -0.069 +/- 1.436 ppm DATA CS_STAT_INFO CB RMS: 1.359 ppm Count: 174 Average Difference: -0.202 +/- 1.348 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 96 (Y): HA 4.500 4.500 3.952 0.548 RESID 96 (Y): C 175.185 175.185 176.230 -1.045 RESID 96 (Y): CA 57.577 57.577 59.929 -2.352 RESID 96 (Y): CB 38.975 38.975 37.801 1.174 RESID 97 (S): N 117.165 117.165 116.006 1.159 RESID 97 (S): HA 4.445 4.445 4.391 0.054 RESID 97 (S): C 172.747 172.747 174.271 -1.524 RESID 97 (S): CA 56.428 56.428 62.344 -5.916 RESID 97 (S): CB 63.554 63.554 62.502 1.052 RESID 98 (P): HA 4.608 4.608 4.490 0.118 RESID 98 (P): C 177.281 177.281 177.579 -0.298 RESID 98 (P): CA 62.243 62.243 62.585 -0.342 RESID 98 (P): CB 32.637 32.637 30.585 2.052 RESID 99 (T): N 113.440 113.440 116.076 -2.636 RESID 99 (T): HA 4.243 4.243 3.811 0.432 RESID 99 (T): C 175.850 175.850 175.856 -0.006 RESID 99 (T): CA 61.853 61.853 65.025 -3.172 RESID 99 (T): CB 70.651 70.651 68.385 2.266 RESID 100 (L): N 122.812 122.812 123.169 -0.357 RESID 100 (L): HA 4.096 4.096 4.474 -0.378 RESID 100 (L): C 179.152 179.152 178.959 0.193 RESID 100 (L): CA 58.127 58.127 57.729 0.398 RESID 100 (L): CB 41.270 41.270 41.014 0.256 RESID 101 (Q): N 117.908 117.908 117.685 0.223 RESID 101 (Q): HA 4.126 4.126 4.370 -0.244 RESID 101 (Q): C 178.219 178.219 179.268 -1.049 RESID 101 (Q): CA 59.803 59.803 58.909 0.894 RESID 101 (Q): CB 28.137 28.137 28.153 -0.016 RESID 102 (W): N 121.784 121.784 120.611 1.173 RESID 102 (W): HA 4.155 4.155 4.889 -0.734 RESID 102 (W): C 178.685 178.685 179.059 -0.374 RESID 102 (W): CA 62.579 62.579 59.495 3.084 RESID 102 (W): CB 29.029 29.029 28.931 0.098 RESID 103 (Q): N 117.024 117.024 117.995 -0.971 RESID 103 (Q): HA 3.980 3.980 3.948 0.032 RESID 103 (Q): C 178.050 178.050 178.602 -0.552 RESID 103 (Q): CA 60.048 60.048 59.082 0.966 RESID 103 (Q): CB 27.808 27.808 28.595 -0.787 RESID 104 (Q): N 117.440 117.440 119.073 -1.633 RESID 104 (Q): HA 3.918 3.918 3.966 -0.048 RESID 104 (Q): C 179.675 179.675 178.523 1.152 RESID 104 (Q): CA 59.003 59.003 59.007 -0.004 RESID 104 (Q): CB 28.017 28.017 28.539 -0.522 RESID 105 (Q): N 120.643 120.643 117.863 2.780 RESID 105 (Q): HA 4.048 4.048 3.887 0.161 RESID 105 (Q): C 178.973 178.973 178.776 0.197 RESID 105 (Q): CA 58.756 58.756 58.927 -0.171 RESID 105 (Q): CB 27.881 27.881 28.163 -0.282 RESID 106 (Q): N 117.528 117.528 117.884 -0.356 RESID 106 (Q): HA 3.899 3.899 4.169 -0.270 RESID 106 (Q): C 180.383 180.383 178.597 1.786 RESID 106 (Q): CA 57.248 57.248 58.336 -1.088 RESID 106 (Q): CB 25.974 25.974 28.517 -2.542 RESID 107 (V): N 122.091 122.091 117.378 4.713 RESID 107 (V): HA 3.510 3.510 3.785 -0.275 RESID 107 (V): C 177.335 177.335 177.894 -0.559 RESID 107 (V): CA 67.461 67.461 65.736 1.725 RESID 107 (V): CB 31.668 31.668 30.590 1.077 RESID 108 (A): N 123.158 123.158 122.642 0.516 RESID 108 (A): HA 4.214 4.214 3.893 0.321 RESID 108 (A): C 181.095 181.095 179.318 1.777 RESID 108 (A): CA 55.399 55.399 55.622 -0.223 RESID 108 (A): CB 17.894 17.894 18.003 -0.109 RESID 109 (Q): N 117.356 117.356 117.955 -0.599 RESID 109 (Q): HA 4.130 4.130 4.106 0.024 RESID 109 (Q): C 178.527 178.527 177.992 0.535 RESID 109 (Q): CA 58.554 58.554 58.675 -0.121 RESID 109 (Q): CB 28.292 28.292 28.670 -0.378 RESID 110 (F): N 121.228 121.228 120.630 0.598 RESID 110 (F): HA 4.414 4.414 4.194 0.220 RESID 110 (F): C 177.032 177.032 177.660 -0.628 RESID 110 (F): CA 60.296 60.296 61.343 -1.047 RESID 110 (F): CB 39.876 39.876 38.931 0.945 RESID 111 (S): N 113.322 113.322 113.193 0.129 RESID 111 (S): HA 3.831 3.831 4.302 -0.471 RESID 111 (S): C 177.382 177.382 176.991 0.391 RESID 111 (S): CA 62.141 62.141 61.640 0.501 RESID 111 (S): CB 62.815 62.815 62.921 -0.106 RESID 112 (T): N 118.330 118.330 119.781 -1.451 RESID 112 (T): HA 3.919 3.919 4.101 -0.182 RESID 112 (T): C 176.028 176.028 176.496 -0.468 RESID 112 (T): CA 66.668 66.668 66.583 0.085 RESID 112 (T): CB 68.590 68.590 68.945 -0.355 RESID 113 (V): N 124.537 124.537 121.349 3.188 RESID 113 (V): HA 3.634 3.634 3.465 0.169 RESID 113 (V): C 178.449 178.449 177.413 1.036 RESID 113 (V): CA 67.193 67.193 66.487 0.706 RESID 113 (V): CB 31.856 31.856 31.372 0.484 RESID 114 (R): N 118.481 118.481 117.903 0.578 RESID 114 (R): HA 3.533 3.533 3.777 -0.244 RESID 114 (R): C 179.350 179.350 178.777 0.573 RESID 114 (R): CA 60.002 60.002 59.558 0.444 RESID 114 (R): CB 30.391 30.391 29.861 0.530 RESID 115 (Q): N 119.179 119.179 117.724 1.455 RESID 115 (Q): HA 4.089 4.089 4.017 0.072 RESID 115 (Q): C 178.700 178.700 177.847 0.853 RESID 115 (Q): CA 58.828 58.828 58.688 0.140 RESID 115 (Q): CB 28.230 28.230 28.308 -0.078 RESID 116 (N): N 120.054 120.054 118.395 1.659 RESID 116 (N): HA 4.334 4.334 4.302 0.032 RESID 116 (N): C 178.100 178.100 177.314 0.786 RESID 116 (N): CA 56.052 56.052 55.692 0.360 RESID 116 (N): CB 37.526 37.526 37.256 0.270 RESID 117 (V): N 122.251 122.251 118.609 3.642 RESID 117 (V): HA 3.699 3.699 3.786 -0.087 RESID 117 (V): C 178.103 178.103 177.418 0.685 RESID 117 (V): CA 66.907 66.907 65.754 1.153 RESID 117 (V): CB 31.575 31.575 31.527 0.048 RESID 118 (N): N 116.050 116.050 117.711 -1.661 RESID 118 (N): HA 4.434 4.434 4.521 -0.087 RESID 118 (N): C 178.086 178.086 177.189 0.897 RESID 118 (N): CA 56.501 56.501 56.023 0.478 RESID 118 (N): CB 38.954 38.954 38.281 0.673 RESID 119 (K): N 119.425 119.425 120.026 -0.601 RESID 119 (K): HA 4.043 4.043 4.052 -0.009 RESID 119 (K): C 178.586 178.586 179.076 -0.490 RESID 119 (K): CA 59.138 59.138 59.342 -0.204 RESID 119 (K): CB 32.884 32.884 32.223 0.661 RESID 120 (H): N 114.200 114.200 117.398 -3.198 RESID 120 (H): HA 5.122 5.122 4.751 0.371 RESID 120 (H): C 175.955 175.955 177.721 -1.766 RESID 120 (H): CA 56.461 56.461 57.439 -0.978 RESID 120 (H): CB 31.124 31.124 29.308 1.817 RESID 121 (R): N 122.648 122.648 118.877 3.771 RESID 121 (R): HA 4.262 4.262 4.104 0.158 RESID 121 (R): C 177.934 177.934 178.485 -0.551 RESID 121 (R): CA 61.263 61.263 59.857 1.406 RESID 121 (R): CB 30.398 30.398 29.527 0.871 RESID 122 (S): N 112.283 112.283 113.418 -1.135 RESID 122 (S): HA 4.101 4.101 4.309 -0.208 RESID 122 (S): C 176.528 176.528 176.380 0.148 RESID 122 (S): CA 61.974 61.974 61.026 0.947 RESID 122 (S): CB 62.389 62.389 62.651 -0.263 RESID 123 (H): N 121.322 121.322 121.145 0.177 RESID 123 (H): HA 4.086 4.086 4.338 -0.252 RESID 123 (H): C 177.890 177.890 177.935 -0.045 RESID 123 (H): CA 59.262 59.262 58.802 0.460 RESID 123 (H): CB 29.235 29.235 29.332 -0.097 RESID 124 (W): N 120.217 120.217 120.932 -0.715 RESID 124 (W): HA 4.188 4.188 3.802 0.386 RESID 124 (W): C 178.275 178.275 178.308 -0.033 RESID 124 (W): CA 60.368 60.368 59.898 0.470 RESID 124 (W): CB 29.688 29.688 29.077 0.611 RESID 125 (K): N 117.737 117.737 117.325 0.412 RESID 125 (K): HA 4.085 4.085 4.031 0.054 RESID 125 (K): C 176.317 176.317 177.068 -0.751 RESID 125 (K): CA 58.549 58.549 58.544 0.005 RESID 125 (K): CB 32.244 32.244 32.304 -0.060 RESID 126 (S): N 111.437 111.437 113.966 -2.529 RESID 126 (S): HA 4.404 4.404 4.572 -0.168 RESID 126 (S): C 174.663 174.663 174.042 0.621 RESID 126 (S): CA 58.816 58.816 58.767 0.049 RESID 126 (S): CB 64.064 64.064 63.182 0.882 RESID 127 (Q): N 121.065 121.065 118.722 2.343 RESID 127 (Q): HA 4.143 4.143 4.697 -0.554 RESID 127 (Q): C 175.675 175.675 175.152 0.523 RESID 127 (Q): CA 54.598 54.598 53.864 0.734 RESID 127 (Q): CB 29.016 29.016 30.596 -1.580 RESID 128 (Q): N 122.790 122.790 119.490 3.300 RESID 128 (Q): HA 4.168 4.168 4.416 -0.248 RESID 128 (Q): C 176.252 176.252 176.869 -0.617 RESID 128 (Q): CA 56.279 56.279 54.906 1.373 RESID 128 (Q): CB 29.123 29.123 28.987 0.136 RESID 129 (L): N 125.901 125.901 122.007 3.894 RESID 129 (L): HA 4.393 4.393 4.052 0.341 RESID 129 (L): C 177.327 177.327 176.023 1.304 RESID 129 (L): CA 54.367 54.367 55.917 -1.550 RESID 129 (L): CB 43.272 43.272 40.040 3.232 RESID 130 (D): N 123.337 123.337 121.843 1.494 RESID 130 (D): HA 4.527 4.527 4.645 -0.118 RESID 130 (D): C 177.425 177.425 176.232 1.193 RESID 130 (D): CA 55.088 55.088 54.558 0.530 RESID 130 (D): CB 41.968 41.968 42.667 -0.699 RESID 131 (S): N 117.891 117.891 114.445 3.446 RESID 131 (S): HA 4.202 4.202 3.882 0.320 RESID 131 (S): C 174.632 174.632 173.907 0.725 RESID 131 (S): CA 60.465 60.465 60.540 -0.075 RESID 131 (S): CB 63.170 63.170 64.014 -0.844 RESID 132 (N): N 118.046 118.046 112.332 5.714 RESID 132 (N): HA 4.672 4.672 4.555 0.117 RESID 132 (N): C 174.753 174.753 174.710 0.043 RESID 132 (N): CA 53.673 53.673 52.770 0.903 RESID 132 (N): CB 38.334 38.334 39.593 -1.260 RESID 133 (V): N 121.404 121.404 114.824 6.580 RESID 133 (V): HA 3.787 3.787 3.360 0.427 RESID 133 (V): C 174.893 174.893 174.622 0.271 RESID 133 (V): CA 62.549 62.549 63.335 -0.786 RESID 133 (V): CB 31.879 31.879 31.232 0.647 RESID 134 (T): N 123.751 123.751 116.066 7.685 RESID 134 (T): HA 4.231 4.231 4.389 -0.158 RESID 134 (T): C 173.798 173.798 173.541 0.257 RESID 134 (T): CA 60.795 60.795 62.007 -1.212 RESID 134 (T): CB 69.548 69.548 70.070 -0.522 RESID 135 (M): N 126.730 126.730 123.806 2.924 RESID 135 (M): HA 3.330 3.330 3.809 -0.479 RESID 135 (M): C 172.995 172.995 173.442 -0.447 RESID 135 (M): CA 53.714 53.714 51.164 2.550 RESID 135 (M): CB 32.175 32.175 33.508 -1.333 RESID 136 (P): HA 4.071 4.071 4.173 -0.102 RESID 136 (P): C 175.496 175.496 176.191 -0.695 RESID 136 (P): CA 61.536 61.536 63.186 -1.650 RESID 136 (P): CB 30.477 30.477 31.774 -1.297 RESID 137 (K): N 120.647 120.647 124.942 -4.295 RESID 137 (K): HA 4.252 4.252 4.119 0.133 RESID 137 (K): C 179.964 179.964 178.659 1.305 RESID 137 (K): CA 56.651 56.651 57.619 -0.968 RESID 137 (K): CB 32.293 32.293 33.216 -0.923 RESID 138 (S): N 118.929 118.929 117.869 1.060 RESID 138 (S): HA 4.170 4.170 4.089 0.081 RESID 138 (S): C 175.171 175.171 175.363 -0.192 RESID 138 (S): CA 63.324 63.324 60.876 2.448 RESID 138 (S): CB 62.860 62.860 63.062 -0.202 RESID 139 (E): N 117.137 117.137 118.293 -1.156 RESID 139 (E): HA 4.372 4.372 4.254 0.118 RESID 139 (E): C 175.738 175.738 176.428 -0.690 RESID 139 (E): CA 57.543 57.543 57.188 0.355 RESID 139 (E): CB 28.801 28.801 28.979 -0.178 RESID 140 (D): N 121.275 121.275 119.609 1.666 RESID 140 (D): HA 4.626 4.626 4.827 -0.201 RESID 140 (D): C 173.775 173.775 176.094 -2.319 RESID 140 (D): CA 52.445 52.445 53.786 -1.341 RESID 140 (D): CB 39.864 39.864 41.014 -1.150 RESID 141 (E): N 127.790 127.790 121.109 6.681 RESID 141 (E): HA 2.317 2.317 3.865 -1.548 RESID 141 (E): C 177.695 177.695 178.146 -0.451 RESID 141 (E): CA 59.241 59.241 59.517 -0.276 RESID 141 (E): CB 29.779 29.779 29.353 0.426 RESID 142 (E): N 116.405 116.405 118.532 -2.127 RESID 142 (E): HA 3.921 3.921 4.131 -0.210 RESID 142 (E): C 179.454 179.454 178.845 0.609 RESID 142 (E): CA 58.891 58.891 58.828 0.063 RESID 142 (E): CB 29.018 29.018 28.827 0.191 RESID 143 (G): N 108.715 108.715 106.745 1.970 RESID 143 (G): C 177.624 177.624 175.840 1.784 RESID 143 (G): CA 47.291 47.291 46.485 0.806 RESID 144 (W): N 123.257 123.257 123.045 0.212 RESID 144 (W): HA 4.178 4.178 4.453 -0.275 RESID 144 (W): C 178.411 178.411 178.603 -0.192 RESID 144 (W): CA 61.970 61.970 60.197 1.773 RESID 144 (W): CB 30.110 30.110 28.974 1.136 RESID 145 (K): N 119.430 119.430 119.754 -0.324 RESID 145 (K): HA 3.467 3.467 3.934 -0.467 RESID 145 (K): C 177.648 177.648 178.799 -1.151 RESID 145 (K): CA 61.396 61.396 59.918 1.478 RESID 145 (K): CB 32.320 32.320 32.284 0.036 RESID 146 (K): N 116.685 116.685 119.069 -2.384 RESID 146 (K): HA 3.753 3.753 4.186 -0.433 RESID 146 (K): C 179.491 179.491 178.950 0.541 RESID 146 (K): CA 59.467 59.467 59.094 0.373 RESID 146 (K): CB 32.554 32.554 32.239 0.315 RESID 147 (F): N 122.791 122.791 120.479 2.312 RESID 147 (F): HA 4.148 4.148 4.175 -0.027 RESID 147 (F): C 175.416 175.416 178.215 -2.799 RESID 147 (F): CA 61.782 61.782 61.537 0.245 RESID 147 (F): CB 40.396 40.396 39.148 1.248 RESID 148 (C): N 113.276 113.276 118.400 -5.124 RESID 148 (C): HA 4.021 4.021 4.478 -0.457 RESID 148 (C): C 175.146 175.146 175.735 -0.589 RESID 148 (C): CA 62.265 62.265 63.246 -0.981 RESID 148 (C): CB 27.880 27.880 27.058 0.822 RESID 149 (L): N 112.756 112.756 117.292 -4.536 RESID 149 (L): HA 4.218 4.218 3.602 0.616 RESID 149 (L): C 177.534 177.534 176.458 1.076 RESID 149 (L): CA 54.252 54.252 53.184 1.068 RESID 149 (L): CB 41.974 41.974 40.041 1.933 RESID 150 (G): N 107.092 107.092 107.913 -0.821 RESID 150 (G): C 173.375 173.375 174.217 -0.842 RESID 150 (G): CA 44.666 44.666 46.567 -1.901 RESID 151 (E): N 118.364 118.364 118.650 -0.286 RESID 152 (K): HA 4.106 4.106 4.100 0.006 RESID 152 (K): C 178.231 178.231 178.170 0.061 RESID 152 (K): CA 58.885 58.885 58.975 -0.090 RESID 152 (K): CB 32.213 32.213 31.963 0.250 RESID 153 (L): N 119.657 119.657 117.555 2.102 RESID 153 (L): HA 4.385 4.385 4.048 0.337 RESID 153 (L): C 178.463 178.463 178.572 -0.109 RESID 153 (L): CA 56.188 56.188 57.814 -1.626 RESID 153 (L): CB 42.157 42.157 41.271 0.886 RESID 154 (C): N 116.158 116.158 116.405 -0.247 RESID 154 (C): HA 4.548 4.548 4.179 0.369 RESID 154 (C): C 174.526 174.526 174.689 -0.163 RESID 154 (C): CA 60.472 60.472 59.877 0.595 RESID 154 (C): CB 27.945 27.945 28.016 -0.071 RESID 155 (A): N 124.147 124.147 120.017 4.130 RESID 155 (A): HA 4.380 4.380 4.428 -0.048 RESID 155 (A): C 177.391 177.391 175.514 1.877 RESID 155 (A): CA 52.727 52.727 51.712 1.015 RESID 155 (A): CB 19.354 19.354 18.545 0.809 RESID 156 (D): N 119.603 119.603 120.887 -1.284 RESID 156 (D): HA 4.608 4.608 4.577 0.031 RESID 156 (D): C 176.796 176.796 176.778 0.018 RESID 156 (D): CA 54.630 54.630 55.065 -0.435 RESID 156 (D): CB 41.169 41.169 41.839 -0.670 RESID 157 (G): N 109.205 109.205 107.828 1.377 RESID 157 (G): C 173.865 173.865 174.403 -0.538 RESID 157 (G): CA 45.414 45.414 46.478 -1.064 RESID 158 (A): N 123.588 123.588 120.779 2.809 RESID 158 (A): HA 4.371 4.371 4.338 0.033 RESID 158 (A): C 177.642 177.642 177.014 0.628 RESID 158 (A): CA 52.464 52.464 51.925 0.539 RESID 158 (A): CB 19.364 19.364 19.069 0.295 RESID 159 (V): N 118.925 118.925 119.658 -0.733 RESID 159 (V): HA 4.172 4.172 4.018 0.154 RESID 159 (V): C 176.331 176.331 176.009 0.322 RESID 159 (V): CA 62.091 62.091 63.623 -1.532 RESID 159 (V): CB 32.935 32.935 32.196 0.739 RESID 160 (G): N 112.655 112.655 107.774 4.881 RESID 160 (G): C 171.620 171.620 172.257 -0.637 RESID 160 (G): CA 44.473 44.473 44.245 0.228 RESID 161 (P): HA 4.422 4.422 4.212 0.210 RESID 161 (P): C 176.808 176.808 175.813 0.995 RESID 161 (P): CA 63.101 63.101 63.713 -0.612 RESID 161 (P): CB 32.203 32.203 30.806 1.397 RESID 162 (A): N 124.348 124.348 124.617 -0.269 RESID 162 (A): HA 4.380 4.380 4.319 0.061 RESID 162 (A): C 178.026 178.026 177.175 0.851 RESID 162 (A): CA 52.450 52.450 52.970 -0.520 RESID 162 (A): CB 19.240 19.240 19.741 -0.501 RESID 163 (T): N 113.128 113.128 115.452 -2.324 RESID 163 (T): HA 4.328 4.328 4.111 0.217 RESID 163 (T): C 174.355 174.355 176.377 -2.022 RESID 163 (T): CA 61.670 61.670 64.394 -2.724 RESID 163 (T): CB 69.971 69.971 68.913 1.058 RESID 164 (N): N 120.319 120.319 120.600 -0.281 RESID 164 (N): HA 4.697 4.697 4.309 0.388 RESID 164 (N): C 174.988 174.988 175.227 -0.239 RESID 164 (N): CA 53.427 53.427 55.202 -1.775 RESID 164 (N): CB 38.927 38.927 38.404 0.523 RESID 165 (E): N 120.868 120.868 118.564 2.304 RESID 165 (E): HA 4.289 4.289 4.121 0.168 RESID 165 (E): C 176.177 176.177 175.085 1.092 RESID 165 (E): CA 56.577 56.577 57.113 -0.536 RESID 165 (E): CB 30.417 30.417 28.421 1.996 RESID 166 (S): N 117.833 117.833 113.860 3.973 RESID 166 (S): HA 4.740 4.740 4.731 0.009 RESID 166 (S): C 172.694 172.694 172.975 -0.281 RESID 166 (S): CA 56.198 56.198 56.393 -0.195 RESID 166 (S): CB 63.407 63.407 63.674 -0.267 RESID 167 (P): HA 4.429 4.429 4.613 -0.184 RESID 167 (P): C 177.265 177.265 176.359 0.906 RESID 167 (P): CA 63.422 63.422 63.244 0.178 RESID 167 (P): CB 32.082 32.082 30.540 1.542 RESID 168 (G): N 108.837 108.837 107.932 0.905 RESID 168 (G): C 173.590 173.590 174.061 -0.471 RESID 168 (G): CA 45.059 45.059 45.450 -0.391 RESID 169 (I): N 119.691 119.691 121.139 -1.448 RESID 169 (I): HA 4.001 4.001 4.431 -0.430 RESID 169 (I): C 175.275 175.275 175.139 0.136 RESID 169 (I): CA 60.878 60.878 60.134 0.744 RESID 169 (I): CB 38.625 38.625 38.555 0.070 RESID 170 (D): N 124.583 124.583 122.830 1.753 RESID 170 (D): HA 4.552 4.552 4.363 0.189 RESID 170 (D): C 176.515 176.515 175.740 0.775 RESID 170 (D): CA 53.250 53.250 54.323 -1.073 RESID 170 (D): CB 40.985 40.985 41.049 -0.064 RESID 171 (Y): N 122.414 122.414 120.576 1.838 RESID 171 (Y): HA 4.135 4.135 4.216 -0.081 RESID 171 (Y): C 177.214 177.214 177.764 -0.550 RESID 171 (Y): CA 58.577 58.577 60.594 -2.017 RESID 171 (Y): CB 36.911 36.911 37.593 -0.682 RESID 172 (V): N 120.335 120.335 118.727 1.608 RESID 172 (V): HA 3.829 3.829 3.775 0.054 RESID 172 (V): CA 64.861 64.861 65.260 -0.399 RESID 172 (V): CB 31.768 31.768 31.501 0.267 RESID 173 (Q): N 118.304 118.304 118.943 -0.639 RESID 173 (Q): HA 4.200 4.200 4.142 0.058 RESID 173 (Q): CA 57.939 57.939 58.051 -0.112 RESID 173 (Q): CB 29.689 29.689 28.163 1.526 RESID 174 (I): N 114.015 114.015 116.676 -2.661 RESID 174 (I): HA 4.394 4.394 4.191 0.203 RESID 174 (I): C 175.688 175.688 176.445 -0.757 RESID 174 (I): CA 61.928 61.928 60.927 1.001 RESID 174 (I): CB 39.316 39.316 38.641 0.675 RESID 175 (G): N 112.321 112.321 110.281 2.040 RESID 175 (G): C 172.615 172.615 173.699 -1.084 RESID 175 (G): CA 44.282 44.282 45.306 -1.024 RESID 176 (F): N 122.188 122.188 122.749 -0.561 RESID 176 (F): HA 4.188 4.188 4.878 -0.690 RESID 176 (F): C 176.978 176.978 174.202 2.776 RESID 176 (F): CB 38.848 38.848 39.165 -0.317 RESID 178 (P): C 174.133 174.133 175.552 -1.419 RESID 178 (P): CA 61.575 61.575 63.343 -1.768 RESID 178 (P): CB 25.894 25.894 32.188 -6.295 RESID 179 (L): N 123.609 123.609 121.966 1.643 RESID 179 (L): HA 3.950 3.950 4.567 -0.617 RESID 179 (L): C 178.367 178.367 177.627 0.740 RESID 179 (L): CA 54.063 54.063 53.647 0.416 RESID 179 (L): CB 40.990 40.990 45.454 -4.464 RESID 180 (L): N 128.572 128.572 120.100 8.472 RESID 180 (L): HA 3.828 3.828 3.958 -0.130 RESID 180 (L): CA 58.807 58.807 58.224 0.583 RESID 180 (L): CB 40.276 40.276 41.431 -1.155 RESID 181 (S): C 174.642 174.642 176.276 -1.634 RESID 181 (S): CA 60.987 60.987 61.103 -0.116 RESID 181 (S): CB 61.741 61.741 61.284 0.457 RESID 182 (I): N 119.605 119.605 121.675 -2.070 RESID 182 (I): HA 4.149 4.149 3.634 0.515 RESID 182 (I): C 177.877 177.877 177.549 0.328 RESID 182 (I): CA 64.361 64.361 64.638 -0.277 RESID 182 (I): CB 39.646 39.646 38.102 1.544 RESID 183 (V): N 110.797 110.797 118.849 -8.052 RESID 183 (V): HA 4.243 4.243 3.587 0.656 RESID 183 (V): C 179.893 179.893 178.335 1.558 RESID 183 (V): CA 65.075 65.075 66.476 -1.401 RESID 183 (V): CB 30.986 30.986 30.678 0.308 RESID 184 (S): N 115.563 115.563 113.845 1.718 RESID 184 (S): HA 4.174 4.174 4.259 -0.085 RESID 184 (S): C 173.984 173.984 174.882 -0.898 RESID 184 (S): CA 62.253 62.253 61.161 1.092 RESID 184 (S): CB 63.338 63.338 63.075 0.263 RESID 185 (R): N 116.202 116.202 120.530 -4.328 RESID 185 (R): HA 4.243 4.243 4.291 -0.048 RESID 185 (R): C 176.021 176.021 176.612 -0.591 RESID 185 (R): CA 56.203 56.203 56.179 0.024 RESID 185 (R): CB 31.515 31.515 31.093 0.422 RESID 186 (M): N 119.479 119.479 120.103 -0.624 RESID 186 (M): HA 4.416 4.416 4.488 -0.072 RESID 186 (M): C 175.734 175.734 175.723 0.011 RESID 186 (M): CA 55.830 55.830 55.298 0.532 RESID 186 (M): CB 34.738 34.738 32.756 1.982 RESID 187 (N): N 123.186 123.186 120.451 2.735 RESID 187 (N): HA 4.750 4.750 4.744 0.006 RESID 187 (N): C 175.022 175.022 176.529 -1.507 RESID 187 (N): CA 51.625 51.625 53.712 -2.087 RESID 187 (N): CB 37.533 37.533 39.236 -1.704 RESID 188 (Q): N 117.929 117.929 121.857 -3.928 RESID 188 (Q): HA 3.893 3.893 4.010 -0.117 RESID 188 (Q): C 178.714 178.714 178.263 0.451 RESID 188 (Q): CA 59.063 59.063 59.507 -0.444 RESID 188 (Q): CB 28.347 28.347 28.856 -0.509 RESID 189 (A): N 123.962 123.962 121.749 2.213 RESID 189 (A): HA 4.044 4.044 4.239 -0.195 RESID 189 (A): C 180.198 180.198 179.045 1.153 RESID 189 (A): CA 55.111 55.111 55.146 -0.035 RESID 189 (A): CB 17.659 17.659 17.891 -0.232 RESID 190 (T): N 117.279 117.279 115.758 1.521 RESID 190 (T): HA 3.710 3.710 3.989 -0.279 RESID 190 (T): C 174.750 174.750 177.113 -2.363 RESID 190 (T): CA 67.393 67.393 66.109 1.284 RESID 190 (T): CB 68.105 68.105 68.588 -0.483 RESID 191 (V): N 122.239 122.239 121.377 0.862 RESID 191 (V): HA 3.186 3.186 3.868 -0.682 RESID 191 (V): C 176.882 176.882 177.504 -0.622 RESID 191 (V): CA 67.527 67.527 66.165 1.362 RESID 191 (V): CB 32.123 32.123 31.144 0.979 RESID 192 (T): N 111.894 111.894 114.830 -2.936 RESID 192 (T): HA 3.459 3.459 4.107 -0.648 RESID 192 (T): C 175.666 175.666 176.859 -1.193 RESID 192 (T): CA 67.533 67.533 66.703 0.830 RESID 192 (T): CB 68.248 68.248 68.461 -0.213 RESID 193 (S): N 118.686 118.686 117.779 0.907 RESID 193 (S): HA 3.713 3.713 4.105 -0.392 RESID 193 (S): C 173.226 173.226 175.714 -2.488 RESID 193 (S): CA 62.746 62.746 61.080 1.666 RESID 193 (S): CB 68.162 68.162 62.287 5.875 RESID 194 (V): N 120.000 120.000 121.598 -1.598 RESID 194 (V): HA 2.900 2.900 3.102 -0.202 RESID 194 (V): C 177.845 177.845 176.570 1.275 RESID 194 (V): CA 66.958 66.958 65.991 0.967 RESID 194 (V): CB 30.114 30.114 31.911 -1.797 RESID 195 (L): N 120.329 120.329 118.160 2.169 RESID 195 (L): HA 3.821 3.821 3.927 -0.106 RESID 195 (L): C 178.974 178.974 178.089 0.885 RESID 195 (L): CA 58.551 58.551 57.314 1.237 RESID 195 (L): CB 41.636 41.636 41.612 0.024 RESID 196 (E): N 122.806 122.806 119.424 3.382 RESID 196 (E): HA 4.399 4.399 3.992 0.407 RESID 196 (E): C 178.134 178.134 178.679 -0.545 RESID 196 (E): CA 59.992 59.992 59.004 0.988 RESID 196 (E): CB 28.155 28.155 29.137 -0.982 RESID 197 (Y): N 120.410 120.410 117.961 2.449 RESID 197 (Y): HA 4.657 4.657 4.288 0.369 RESID 197 (Y): C 179.872 179.872 178.415 1.457 RESID 197 (Y): CA 57.821 57.821 59.286 -1.465 RESID 197 (Y): CB 36.786 36.786 37.607 -0.821 RESID 198 (L): N 117.434 117.434 116.686 0.748 RESID 198 (L): HA 4.226 4.226 4.117 0.109 RESID 198 (L): C 179.537 179.537 178.738 0.799 RESID 198 (L): CA 57.633 57.633 58.296 -0.663 RESID 198 (L): CB 40.866 40.866 40.825 0.041 RESID 199 (S): N 117.148 117.148 116.640 0.508 RESID 199 (S): HA 4.345 4.345 3.743 0.602 RESID 199 (S): C 177.663 177.663 175.724 1.939 RESID 199 (S): CA 62.939 62.939 60.957 1.982 RESID 199 (S): CB 62.782 62.782 62.939 -0.157 RESID 200 (N): N 122.493 122.493 119.346 3.147 RESID 200 (N): HA 4.533 4.533 4.550 -0.017 RESID 200 (N): C 178.804 178.804 176.993 1.811 RESID 200 (N): CA 55.638 55.638 54.973 0.665 RESID 200 (N): CB 36.952 36.952 37.653 -0.701 RESID 201 (W): N 122.614 122.614 118.928 3.686 RESID 201 (W): HA 4.282 4.282 4.316 -0.034 RESID 201 (W): C 177.974 177.974 176.896 1.078 RESID 201 (W): CA 61.575 61.575 60.075 1.500 RESID 201 (W): CB 29.515 29.515 29.775 -0.260 RESID 202 (F): N 117.552 117.552 115.987 1.565 RESID 202 (F): HA 4.523 4.523 4.243 0.280 RESID 202 (F): C 176.984 176.984 176.834 0.150 RESID 202 (F): CA 55.453 55.453 59.492 -4.039 RESID 202 (F): CB 34.368 34.368 37.963 -3.595 RESID 203 (G): N 105.565 105.565 108.532 -2.967 RESID 203 (G): C 173.537 173.537 173.869 -0.332 RESID 203 (G): CA 46.927 46.927 45.679 1.248 RESID 204 (E): N 114.625 114.625 119.393 -4.768 RESID 204 (E): HA 4.474 4.474 4.415 0.059 RESID 204 (E): C 175.819 175.819 175.172 0.647 RESID 204 (E): CA 55.343 55.343 55.265 0.078 RESID 204 (E): CB 31.802 31.802 29.782 2.020 RESID 205 (R): N 120.645 120.645 119.835 0.810 RESID 205 (R): HA 4.474 4.474 3.966 0.508 RESID 205 (R): C 173.825 173.825 174.740 -0.915 RESID 205 (R): CA 54.214 54.214 56.338 -2.124 RESID 205 (R): CB 32.010 32.010 29.384 2.626 RESID 206 (D): N 116.772 116.772 123.063 -6.291 RESID 206 (D): HA 4.815 4.815 4.516 0.299 RESID 206 (D): C 175.551 175.551 176.368 -0.817 RESID 206 (D): CA 52.886 52.886 53.870 -0.984 RESID 206 (D): CB 42.347 42.347 41.540 0.807 RESID 207 (F): N 119.579 119.579 111.313 8.266 RESID 207 (F): HA 4.032 4.032 4.053 -0.021 RESID 207 (F): C 174.703 174.703 174.656 0.047 RESID 207 (F): CA 60.171 60.171 58.368 1.803 RESID 207 (F): CB 40.892 40.892 36.593 4.299 RESID 208 (T): N 116.552 116.552 117.502 -0.950 RESID 208 (T): HA 4.891 4.891 3.772 1.119 RESID 208 (T): C 173.413 173.413 174.313 -0.900 RESID 208 (T): CA 57.953 57.953 63.926 -5.973 RESID 208 (T): CB 70.342 70.342 69.999 0.343 RESID 209 (P): HA 4.251 4.251 4.491 -0.240 RESID 209 (P): C 177.241 177.241 178.060 -0.819 RESID 209 (P): CA 65.267 65.267 64.783 0.484 RESID 209 (P): CB 32.154 32.154 32.253 -0.099 RESID 210 (E): N 115.808 115.808 119.547 -3.739 RESID 210 (E): HA 3.852 3.852 4.140 -0.288 RESID 210 (E): C 179.293 179.293 178.525 0.768 RESID 210 (E): CA 61.174 61.174 58.964 2.211 RESID 210 (E): CB 28.343 28.343 29.151 -0.808 RESID 211 (L): N 117.946 117.946 119.775 -1.829 RESID 211 (L): HA 3.848 3.848 4.142 -0.294 RESID 211 (L): C 178.109 178.109 178.474 -0.365 RESID 211 (L): CA 57.588 57.588 57.509 0.079 RESID 211 (L): CB 41.805 41.805 41.749 0.056 RESID 212 (G): N 106.403 106.403 106.379 0.024 RESID 212 (G): C 174.564 174.564 175.679 -1.115 RESID 212 (G): CA 48.868 48.868 47.271 1.597 RESID 213 (R): N 118.309 118.309 121.356 -3.047 RESID 213 (R): HA 2.890 2.890 4.241 -1.351 RESID 213 (R): C 179.327 179.327 178.479 0.848 RESID 213 (R): CA 59.772 59.772 59.306 0.466 RESID 213 (R): CB 29.460 29.460 30.235 -0.775 RESID 214 (W): N 118.741 118.741 119.780 -1.039 RESID 214 (W): HA 3.958 3.958 4.510 -0.552 RESID 214 (W): C 178.237 178.237 178.234 0.003 RESID 214 (W): CA 62.810 62.810 60.481 2.329 RESID 214 (W): CB 30.051 30.051 29.578 0.474 RESID 215 (L): N 117.952 117.952 121.256 -3.304 RESID 215 (L): HA 4.011 4.011 3.918 0.093 RESID 215 (L): C 178.146 178.146 178.225 -0.079 RESID 215 (L): CA 58.689 58.689 58.270 0.418 RESID 215 (L): CB 42.080 42.080 41.794 0.286 RESID 216 (Y): N 117.989 117.989 117.684 0.305 RESID 216 (Y): HA 3.802 3.802 4.070 -0.268 RESID 216 (Y): C 176.129 176.129 177.442 -1.313 RESID 216 (Y): CA 62.616 62.616 62.273 0.343 RESID 216 (Y): CB 40.457 40.457 37.605 2.852 RESID 217 (A): N 119.701 119.701 120.786 -1.085 RESID 217 (A): HA 3.903 3.903 3.832 0.071 RESID 217 (A): C 179.065 179.065 178.828 0.237 RESID 217 (A): CA 55.265 55.265 54.528 0.737 RESID 217 (A): CB 20.303 20.303 18.006 2.297 RESID 218 (L): N 116.571 116.571 119.136 -2.565 RESID 218 (L): HA 4.018 4.018 3.888 0.130 RESID 218 (L): C 179.727 179.727 178.449 1.278 RESID 218 (L): CA 58.455 58.455 57.925 0.530 RESID 218 (L): CB 41.090 41.090 42.170 -1.080 RESID 219 (L): N 117.767 117.767 117.383 0.384 RESID 219 (L): HA 4.033 4.033 4.056 -0.023 RESID 219 (L): C 179.957 179.957 179.531 0.426 RESID 219 (L): CA 58.289 58.289 57.753 0.536 RESID 219 (L): CB 41.198 41.198 41.344 -0.146 RESID 220 (A): N 120.157 120.157 121.580 -1.423 RESID 220 (A): HA 3.634 3.634 4.010 -0.376 RESID 220 (A): C 177.257 177.257 178.123 -0.866 RESID 220 (A): CA 54.629 54.629 54.522 0.107 RESID 220 (A): CB 17.526 17.526 18.095 -0.569 RESID 221 (C): N 112.095 112.095 114.036 -1.941 RESID 221 (C): HA 4.215 4.215 4.403 -0.188 RESID 221 (C): C 175.443 175.443 173.982 1.461 RESID 221 (C): CA 60.730 60.730 57.939 2.791 RESID 221 (C): CB 29.176 29.176 28.451 0.725 RESID 222 (L): N 123.837 123.837 123.750 0.087 RESID 222 (L): HA 4.443 4.443 4.460 -0.017 RESID 222 (L): C 176.700 176.700 175.631 1.069 RESID 222 (L): CA 55.541 55.541 55.111 0.430 RESID 222 (L): CB 43.127 43.127 42.651 0.476 RESID 223 (E): N 127.156 127.156 123.460 3.696 RESID 223 (E): HA 4.287 4.287 4.620 -0.333 RESID 223 (E): C 175.048 175.048 175.756 -0.708 RESID 223 (E): CA 56.599 56.599 54.541 2.058 RESID 223 (E): CB 30.868 30.868 32.334 -1.466 RESID 224 (K): N 119.284 119.284 119.237 0.047 RESID 224 (K): HA 4.442 4.442 4.110 0.332 RESID 224 (K): C 175.151 175.151 174.129 1.022 RESID 224 (K): CA 54.211 54.211 56.544 -2.333 RESID 224 (K): CB 33.633 33.633 32.017 1.616 RESID 225 (P): HA 4.512 4.512 4.410 0.102 RESID 225 (P): C 175.713 175.713 176.448 -0.735 RESID 225 (P): CA 61.820 61.820 62.910 -1.090 RESID 225 (P): CB 34.313 34.313 32.136 2.176 RESID 226 (L): N 122.647 122.647 123.951 -1.304 RESID 226 (L): HA 4.365 4.365 4.264 0.101 RESID 226 (L): C 178.558 178.558 177.343 1.215 RESID 226 (L): CA 55.079 55.079 54.427 0.652 RESID 226 (L): CB 42.583 42.583 41.410 1.173 RESID 227 (L): N 125.533 125.533 126.098 -0.565 RESID 227 (L): HA 4.563 4.563 4.325 0.238 RESID 227 (L): C 176.406 176.406 176.681 -0.275 RESID 227 (L): CA 53.812 53.812 54.341 -0.529 RESID 227 (L): CB 40.202 40.202 41.670 -1.468 RESID 228 (P): HA 4.295 4.295 4.187 0.108 RESID 228 (P): C 179.449 179.449 178.805 0.644 RESID 228 (P): CA 66.350 66.350 66.121 0.230 RESID 228 (P): CB 31.957 31.957 31.749 0.208 RESID 229 (E): N 116.897 116.897 117.461 -0.564 RESID 229 (E): HA 4.121 4.121 4.138 -0.017 RESID 229 (E): C 178.771 178.771 178.679 0.092 RESID 229 (E): CA 59.886 59.886 59.439 0.447 RESID 229 (E): CB 28.516 28.516 28.961 -0.445 RESID 230 (A): N 121.490 121.490 123.716 -2.226 RESID 230 (A): HA 4.063 4.063 4.019 0.044 RESID 230 (A): C 178.464 178.464 179.571 -1.107 RESID 230 (A): CA 54.786 54.786 55.188 -0.403 RESID 230 (A): CB 19.294 19.294 17.945 1.349 RESID 231 (H): N 118.035 118.035 117.194 0.841 RESID 231 (H): HA 4.003 4.003 4.466 -0.463 RESID 231 (H): C 176.548 176.548 178.240 -1.692 RESID 231 (H): CA 60.035 60.035 59.484 0.551 RESID 231 (H): CB 30.636 30.636 29.853 0.783 RESID 232 (S): N 111.430 111.430 116.122 -4.692 RESID 232 (S): HA 4.055 4.055 4.190 -0.135 RESID 232 (S): C 177.604 177.604 177.060 0.544 RESID 232 (S): CA 61.562 61.562 62.483 -0.921 RESID 232 (S): CB 62.659 62.659 63.122 -0.463 RESID 233 (L): N 121.487 121.487 121.257 0.230 RESID 233 (L): HA 4.124 4.124 4.062 0.062 RESID 233 (L): C 179.954 179.954 178.591 1.363 RESID 233 (L): CA 57.882 57.882 57.794 0.089 RESID 233 (L): CB 42.690 42.690 41.908 0.782 RESID 234 (I): N 113.730 113.730 115.800 -2.070 RESID 234 (I): HA 4.022 4.022 3.497 0.525 RESID 234 (I): C 177.628 177.628 177.723 -0.095 RESID 234 (I): CA 65.837 65.837 64.605 1.232 RESID 234 (I): CB 36.769 36.769 37.055 -0.286 RESID 235 (R): N 121.994 121.994 119.915 2.079 RESID 235 (R): HA 3.812 3.812 3.923 -0.111 RESID 235 (R): C 178.236 178.236 178.743 -0.507 RESID 235 (R): CA 60.358 60.358 59.868 0.490 RESID 236 (Q): N 119.391 119.391 117.326 2.065 RESID 236 (Q): HA 4.035 4.035 4.091 -0.056 RESID 236 (Q): C 178.759 178.759 178.844 -0.085 RESID 236 (Q): CA 58.802 58.802 58.941 -0.139 RESID 236 (Q): CB 28.119 28.119 28.441 -0.322 RESID 237 (L): N 121.178 121.178 116.223 4.955 RESID 237 (L): HA 4.347 4.347 4.236 0.111 RESID 237 (L): C 179.032 179.032 178.518 0.514 RESID 237 (L): CA 58.030 58.030 57.682 0.348 RESID 237 (L): CB 42.065 42.065 40.747 1.318 RESID 238 (A): N 121.754 121.754 122.204 -0.450 RESID 238 (A): HA 3.951 3.951 4.005 -0.054 RESID 238 (A): C 179.520 179.520 179.790 -0.270 RESID 238 (A): CA 55.894 55.894 54.901 0.993 RESID 238 (A): CB 18.162 18.162 18.118 0.044 RESID 239 (R): N 118.120 118.120 116.506 1.614 RESID 239 (R): HA 4.010 4.010 4.115 -0.105 RESID 239 (R): C 179.055 179.055 178.371 0.684 RESID 239 (R): CA 59.883 59.883 58.360 1.523 RESID 239 (R): CB 29.546 29.546 30.036 -0.490 RESID 240 (R): N 121.372 121.372 119.000 2.372 RESID 240 (R): C 178.491 178.491 177.897 0.594 RESID 240 (R): CA 57.808 57.808 59.166 -1.358 RESID 241 (C): N 116.184 116.184 116.909 -0.725 RESID 241 (C): HA 4.178 4.178 4.112 0.066 RESID 241 (C): C 176.551 176.551 176.478 0.073 RESID 241 (C): CA 64.845 64.845 62.444 2.401 RESID 241 (C): CB 27.364 27.364 27.328 0.036 RESID 242 (S): N 114.697 114.697 114.228 0.469 RESID 242 (S): HA 3.986 3.986 4.080 -0.094 RESID 242 (S): CA 62.000 62.000 61.587 0.413 RESID 242 (S): CB 62.769 62.769 62.801 -0.032 RESID 243 (E): N 122.380 122.380 120.385 1.995 RESID 243 (E): HA 4.023 4.023 4.092 -0.069 RESID 243 (E): C 179.484 179.484 178.447 1.037 RESID 243 (E): CA 59.394 59.394 58.992 0.402 RESID 243 (E): CB 30.009 30.009 29.248 0.761 RESID 244 (V): N 118.336 118.336 119.294 -0.958 RESID 244 (V): HA 3.723 3.723 3.651 0.072 RESID 244 (V): C 178.304 178.304 177.211 1.093 RESID 244 (V): CA 65.967 65.967 65.396 0.571 RESID 244 (V): CB 31.601 31.601 31.126 0.475 RESID 245 (R): N 120.212 120.212 116.920 3.292 RESID 245 (R): HA 3.728 3.728 4.017 -0.289 RESID 245 (R): C 177.255 177.255 179.089 -1.834 RESID 245 (R): CA 59.586 59.586 57.983 1.603 RESID 245 (R): CB 30.794 30.794 29.910 0.884 RESID 246 (L): N 116.383 116.383 119.409 -3.026 RESID 246 (L): HA 4.189 4.189 4.148 0.041 RESID 246 (L): C 178.279 178.279 177.686 0.593 RESID 246 (L): CA 56.764 56.764 57.307 -0.543 RESID 246 (L): CB 42.330 42.330 42.383 -0.053 RESID 247 (L): N 117.433 117.433 118.279 -0.846 RESID 247 (L): HA 4.339 4.339 4.596 -0.257 RESID 247 (L): C 177.930 177.930 176.388 1.542 RESID 247 (L): CA 55.024 55.024 54.211 0.813 RESID 247 (L): CB 42.254 42.254 41.115 1.139 RESID 248 (V): N 118.009 118.009 115.447 2.562 RESID 248 (V): HA 4.007 4.007 4.278 -0.271 RESID 248 (V): C 176.093 176.093 176.114 -0.021 RESID 248 (V): CA 62.753 62.753 60.266 2.487 RESID 248 (V): CB 32.142 32.142 33.207 -1.065 RESID 249 (D): N 123.889 123.889 118.109 5.780 RESID 249 (D): HA 4.639 4.639 4.511 0.128 RESID 249 (D): C 176.171 176.171 176.006 0.165 RESID 249 (D): CA 55.031 55.031 55.355 -0.324 RESID 249 (D): CB 42.089 42.089 41.051 1.038 RESID 250 (S): N 113.509 113.509 113.658 -0.149 RESID 250 (S): HA 4.592 4.592 4.481 0.111 RESID 250 (S): C 174.673 174.673 173.164 1.509 RESID 250 (S): CA 57.626 57.626 57.305 0.321 RESID 250 (S): CB 64.536 64.536 65.293 -0.757 RESID 251 (K): N 123.089 123.089 119.937 3.152 RESID 251 (K): HA 4.065 4.065 4.205 -0.140 RESID 251 (K): C 175.837 175.837 177.102 -1.265 RESID 251 (K): CA 57.490 57.490 58.012 -0.522 RESID 251 (K): CB 32.100 32.100 32.918 -0.818 RESID 252 (D): N 117.431 117.431 116.171 1.260 RESID 252 (D): HA 4.624 4.624 4.632 -0.008 RESID 252 (D): C 175.468 175.468 175.851 -0.383 RESID 252 (D): CA 54.110 54.110 53.808 0.302 RESID 252 (D): CB 41.098 41.098 41.217 -0.119 RESID 253 (D): N 122.247 122.247 119.150 3.097 RESID 253 (D): HA 4.452 4.452 4.403 0.049 RESID 253 (D): CA 55.120 55.120 56.009 -0.889 RESID 253 (D): CB 43.601 43.601 39.992 3.609 RESID 254 (E): N 126.031 126.031 110.087 15.944 RESID 254 (E): CA 58.628 58.628 59.223 -0.595 RESID 254 (E): CB 29.695 29.695 27.545 2.150 RESID 255 (R): N 119.113 119.113 118.058 1.055 RESID 255 (R): HA 4.187 4.187 4.449 -0.262 RESID 255 (R): C 177.334 177.334 177.816 -0.482 RESID 255 (R): CA 58.540 58.540 56.967 1.573 RESID 256 (V): N 116.595 116.595 122.114 -5.519 RESID 256 (V): HA 3.325 3.325 3.738 -0.413 RESID 256 (V): CA 69.497 69.497 68.313 1.184 RESID 256 (V): CB 29.501 29.501 29.610 -0.109 RESID 257 (P): HA 3.578 3.578 4.073 -0.495 RESID 257 (P): C 177.704 177.704 178.206 -0.502 RESID 257 (P): CA 66.171 66.171 66.564 -0.394 RESID 257 (P): CB 31.669 31.669 30.821 0.848 RESID 258 (A): N 117.252 117.252 120.055 -2.803 RESID 258 (A): HA 3.950 3.950 4.061 -0.111 RESID 258 (A): C 179.046 179.046 179.986 -0.940 RESID 258 (A): CA 55.122 55.122 55.328 -0.206 RESID 258 (A): CB 21.015 21.015 18.049 2.966 RESID 259 (L): N 117.741 117.741 118.684 -0.943 RESID 259 (L): HA 3.759 3.759 3.902 -0.143 RESID 259 (L): C 178.676 178.676 179.155 -0.479 RESID 259 (L): CA 58.027 58.027 57.745 0.282 RESID 259 (L): CB 41.256 41.256 41.653 -0.397 RESID 260 (N): N 116.085 116.085 117.547 -1.462 RESID 260 (N): HA 4.182 4.182 4.394 -0.212 RESID 260 (N): C 178.872 178.872 177.913 0.959 RESID 260 (N): CA 55.750 55.750 56.501 -0.751 RESID 260 (N): CB 37.615 37.615 38.852 -1.238 RESID 261 (L): N 122.547 122.547 121.041 1.506 RESID 261 (L): HA 4.163 4.163 4.139 0.024 RESID 261 (L): C 176.074 176.074 178.450 -2.376 RESID 261 (L): CA 54.422 54.422 57.182 -2.760 RESID 261 (L): CB 41.084 41.084 42.253 -1.169 RESID 262 (L): N 118.924 118.924 120.125 -1.201 RESID 262 (L): HA 3.913 3.913 4.012 -0.099 RESID 262 (L): C 178.947 178.947 178.645 0.302 RESID 262 (L): CA 58.994 58.994 57.760 1.234 RESID 262 (L): CB 42.038 42.038 41.453 0.585 RESID 263 (I): N 117.776 117.776 117.990 -0.214 RESID 263 (I): HA 3.429 3.429 3.801 -0.372 RESID 263 (I): C 178.496 178.496 177.950 0.546 RESID 263 (I): CA 66.981 66.981 64.388 2.593 RESID 263 (I): CB 39.130 39.130 36.506 2.624 RESID 264 (C): N 121.278 121.278 118.886 2.392 RESID 264 (C): HA 4.395 4.395 4.020 0.375 RESID 264 (C): C 176.124 176.124 177.131 -1.007 RESID 264 (C): CA 61.571 61.571 63.621 -2.050 RESID 264 (C): CB 25.955 25.955 27.295 -1.340 RESID 265 (L): N 118.506 118.506 120.938 -2.432 RESID 265 (L): HA 3.963 3.963 3.940 0.023 RESID 265 (L): C 180.274 180.274 178.563 1.711 RESID 265 (L): CA 58.427 58.427 57.986 0.441 RESID 265 (L): CB 40.785 40.785 41.562 -0.777 RESID 266 (V): N 118.351 118.351 118.138 0.213 RESID 266 (V): HA 3.813 3.813 3.856 -0.043 RESID 266 (V): CA 68.205 68.205 66.638 1.567 RESID 266 (V): CB 32.256 32.256 30.852 1.405 RESID 267 (S): N 112.360 112.360 115.984 -3.624 RESID 267 (S): HA 4.051 4.051 4.315 -0.264 RESID 267 (S): C 175.589 175.589 176.130 -0.541 RESID 267 (S): CA 60.618 60.618 61.520 -0.902 RESID 267 (S): CB 63.778 63.778 63.177 0.601 RESID 268 (R): N 116.867 116.867 120.469 -3.602 RESID 268 (R): HA 4.580 4.580 4.302 0.278 RESID 268 (R): C 177.681 177.681 178.552 -0.871 RESID 268 (R): CA 56.455 56.455 58.177 -1.722 RESID 268 (R): CB 31.050 31.050 30.839 0.211 RESID 269 (Y): N 119.113 119.113 120.685 -1.572 RESID 269 (Y): HA 4.297 4.297 4.201 0.096 RESID 269 (Y): C 175.992 175.992 177.189 -1.197 RESID 269 (Y): CA 61.927 61.927 61.243 0.684 RESID 269 (Y): CB 39.007 39.007 38.610 0.397 RESID 270 (F): N 113.253 113.253 114.481 -1.228 RESID 270 (F): HA 4.473 4.473 4.437 0.036 RESID 270 (F): C 175.642 175.642 175.505 0.137 RESID 270 (F): CA 59.203 59.203 59.359 -0.156 RESID 270 (F): CB 38.372 38.372 39.547 -1.175 RESID 271 (D): N 112.615 112.615 116.261 -3.646 RESID 271 (D): HA 4.346 4.346 4.426 -0.080 RESID 271 (D): C 175.421 175.421 175.691 -0.270 RESID 271 (D): CA 56.329 56.329 55.351 0.978 RESID 271 (D): CB 39.489 39.489 40.401 -0.912 RESID 272 (Q): N 118.604 118.604 119.290 -0.686 RESID 272 (Q): HA 4.756 4.756 4.302 0.454 RESID 272 (Q): C 176.580 176.580 176.863 -0.283 RESID 272 (Q): CA 52.056 52.056 55.369 -3.313 RESID 272 (Q): CB 26.224 26.224 28.036 -1.812 RESID 273 (R): N 120.769 120.769 125.914 -5.145 RESID 273 (R): HA 3.877 3.877 4.121 -0.244 RESID 273 (R): C 177.294 177.294 177.196 0.098 RESID 273 (R): CA 59.150 59.150 58.244 0.906 RESID 273 (R): CB 30.249 30.249 29.713 0.536 RESID 274 (D): N 116.531 116.531 119.981 -3.450 RESID 274 (D): HA 4.394 4.394 4.461 -0.067 RESID 274 (D): C 176.287 176.287 177.260 -0.973 RESID 274 (D): CA 55.013 55.013 56.823 -1.810 RESID 274 (D): CB 38.743 38.743 40.166 -1.423 RESID 275 (L): N 119.449 119.449 117.855 1.594 RESID 275 (L): HA 4.422 4.422 4.459 -0.037 RESID 275 (L): C 175.775 175.775 175.643 0.132 RESID 275 (L): CA 53.986 53.986 53.785 0.201 RESID 275 (L): CB 41.189 41.189 43.211 -2.022 RESID 276 (A): N 120.138 120.138 123.225 -3.087 RESID 276 (A): HA 4.193 4.193 4.327 -0.134 RESID 276 (A): C 178.151 178.151 177.158 0.993 RESID 276 (A): CA 52.193 52.193 53.112 -0.919 RESID 276 (A): CB 19.789 19.789 19.183 0.606 RESID 277 (D): N 120.481 120.481 122.879 -2.398 RESID 277 (D): HA 4.675 4.675 4.652 0.023 RESID 277 (D): C 175.832 175.832 175.613 0.219 RESID 277 (D): CA 54.497 54.497 53.224 1.274 RESID 277 (D): CB 41.128 41.128 40.887 0.241 RESID 278 (E): N 125.411 125.411 120.483 4.928 RESID 278 (E): HA 4.724 4.724 4.425 0.299 RESID 278 (E): C 174.468 174.468 176.346 -1.878 RESID 278 (E): CA 53.412 53.412 55.089 -1.677 RESID 278 (E): CB 30.265 30.265 29.008 1.257 RESID 279 (P): HA 4.401 4.401 4.482 -0.081 RESID 279 (P): C 176.774 176.774 177.298 -0.524 RESID 279 (P): CA 63.222 63.222 63.677 -0.455 RESID 279 (P): CB 32.237 32.237 31.852 0.385 RESID 280 (S): N 115.767 115.767 113.872 1.895 RESID 280 (S): HA 4.400 4.400 4.283 0.117 RESID 280 (S): C 174.367 174.367 175.363 -0.996 RESID 280 (S): CA 58.311 58.311 61.167 -2.856 RESID 280 (S): CB 63.731 63.731 62.881 0.850 RESID 281 (L): N 123.948 123.948 120.102 3.846 RESID 281 (L): HA 4.376 4.376 4.349 0.027 RESID 281 (L): C 176.913 176.913 178.355 -1.442 RESID 281 (L): CA 55.022 55.022 56.135 -1.113 RESID 281 (L): CB 42.499 42.499 42.306 0.193 RESID 282 (E): N 121.552 121.552 117.183 4.369 RESID 282 (E): HA 4.247 4.247 4.084 0.163 RESID 282 (E): C 174.914 174.914 176.595 -1.681 RESID 282 (E): CA 56.369 56.369 58.356 -1.987 RESID 282 (E): CB 30.657 30.657 29.900 0.757 N HA C CA CB H RESID 97 (S): 1.159 0.054 -1.524 -5.916 1.052 ----- RESID 98 (P): ----- 0.118 -0.298 -0.342 2.052 ----- RESID 99 (T): -2.636 0.432 -0.006 -3.172 2.266 ----- RESID 100 (L): -0.357 -0.378 0.193 0.398 0.256 ----- RESID 101 (Q): 0.223 -0.244 -1.049 0.894 -0.016 ----- RESID 102 (W): 1.173 -0.734 -0.374 3.084 0.098 ----- RESID 103 (Q): -0.971 0.032 -0.552 0.966 -0.787 ----- RESID 104 (Q): -1.633 -0.048 1.152 -0.004 -0.522 ----- RESID 105 (Q): 2.780 0.161 0.197 -0.171 -0.282 ----- RESID 106 (Q): -0.356 -0.270 1.786 -1.088 -2.542 ----- RESID 107 (V): 4.713 -0.275 -0.559 1.725 1.077 ----- RESID 108 (A): 0.516 0.321 1.777 -0.223 -0.109 ----- RESID 109 (Q): -0.599 0.024 0.535 -0.121 -0.378 ----- RESID 110 (F): 0.598 0.220 -0.628 -1.047 0.945 ----- RESID 111 (S): 0.129 -0.471 0.391 0.501 -0.106 ----- RESID 112 (T): -1.451 -0.182 -0.468 0.085 -0.355 ----- RESID 113 (V): 3.188 0.169 1.036 0.706 0.484 ----- RESID 114 (R): 0.578 -0.244 0.573 0.444 0.530 ----- RESID 115 (Q): 1.455 0.072 0.853 0.140 -0.078 ----- RESID 116 (N): 1.659 0.032 0.786 0.360 0.270 ----- RESID 117 (V): 3.642 -0.087 0.685 1.153 0.048 ----- RESID 118 (N): -1.661 -0.087 0.897 0.478 0.673 ----- RESID 119 (K): -0.601 -0.009 -0.490 -0.204 0.661 ----- RESID 120 (H): -3.198 0.371 -1.766 -0.978 1.817 ----- RESID 121 (R): 3.771 0.158 -0.551 1.406 0.871 ----- RESID 122 (S): -1.135 -0.208 0.148 0.947 -0.263 ----- RESID 123 (H): 0.177 -0.252 -0.045 0.460 -0.097 ----- RESID 124 (W): -0.715 0.386 -0.033 0.470 0.611 ----- RESID 125 (K): 0.412 0.054 -0.751 0.005 -0.060 ----- RESID 126 (S): -2.529 -0.168 0.621 0.049 0.882 ----- RESID 127 (Q): 2.343 -0.554 0.523 0.734 -1.580 ----- RESID 128 (Q): 3.300 -0.248 -0.617 1.373 0.136 ----- RESID 129 (L): 3.894 0.341 1.304 -1.550 3.232 ----- RESID 130 (D): 1.494 -0.118 1.193 0.530 -0.699 ----- RESID 131 (S): 3.446 0.320 0.725 -0.075 -0.844 ----- RESID 132 (N): 5.714 0.117 0.043 0.903 -1.260 ----- RESID 133 (V): 6.580 0.427 0.271 -0.786 0.647 ----- RESID 134 (T): 7.685 -0.158 0.257 -1.212 -0.522 ----- RESID 135 (M): 2.924 -0.479 -0.447 2.550 -1.333 ----- RESID 136 (P): ----- -0.102 -0.695 -1.650 -1.297 ----- RESID 137 (K): -4.295 0.133 1.305 -0.968 -0.923 ----- RESID 138 (S): 1.060 0.081 -0.192 2.448 -0.202 ----- RESID 139 (E): -1.156 0.118 -0.690 0.355 -0.178 ----- RESID 140 (D): 1.666 -0.201 -2.319 -1.341 -1.150 ----- RESID 141 (E): 6.681 -1.548 -0.451 -0.276 0.426 ----- RESID 142 (E): -2.127 -0.210 0.609 0.063 0.191 ----- RESID 143 (G): 1.970 ----- 1.784 0.806 ----- ----- RESID 144 (W): 0.212 -0.275 -0.192 1.773 1.136 ----- RESID 145 (K): -0.324 -0.467 -1.151 1.478 0.036 ----- RESID 146 (K): -2.384 -0.433 0.541 0.373 0.315 ----- RESID 147 (F): 2.312 -0.027 -2.799 0.245 1.248 ----- RESID 148 (C): -5.124 -0.457 -0.589 -0.981 0.822 ----- RESID 149 (L): -4.536 0.616 1.076 1.068 1.933 ----- RESID 150 (G): -0.821 ----- -0.842 -1.901 ----- ----- RESID 151 (E): -0.286 ----- ----- ----- ----- ----- RESID 152 (K): ----- 0.006 0.061 -0.090 0.250 ----- RESID 153 (L): 2.102 0.337 -0.109 -1.626 0.886 ----- RESID 154 (C): -0.247 0.369 -0.163 0.595 -0.071 ----- RESID 155 (A): 4.130 -0.048 1.877 1.015 0.809 ----- RESID 156 (D): -1.284 0.031 0.018 -0.435 -0.670 ----- RESID 157 (G): 1.377 ----- -0.538 -1.064 ----- ----- RESID 158 (A): 2.809 0.033 0.628 0.539 0.295 ----- RESID 159 (V): -0.733 0.154 0.322 -1.532 0.739 ----- RESID 160 (G): 4.881 ----- -0.637 0.228 ----- ----- RESID 161 (P): ----- 0.210 0.995 -0.612 1.397 ----- RESID 162 (A): -0.269 0.061 0.851 -0.520 -0.501 ----- RESID 163 (T): -2.324 0.217 -2.022 -2.724 1.058 ----- RESID 164 (N): -0.281 0.388 -0.239 -1.775 0.523 ----- RESID 165 (E): 2.304 0.168 1.092 -0.536 1.996 ----- RESID 166 (S): 3.973 0.009 -0.281 -0.195 -0.267 ----- RESID 167 (P): ----- -0.184 0.906 0.178 1.542 ----- RESID 168 (G): 0.905 ----- -0.471 -0.391 ----- ----- RESID 169 (I): -1.448 -0.430 0.136 0.744 0.070 ----- RESID 170 (D): 1.753 0.189 0.775 -1.073 -0.064 ----- RESID 171 (Y): 1.838 -0.081 -0.550 -2.017 -0.682 ----- RESID 172 (V): 1.608 0.054 ----- -0.399 0.267 ----- RESID 173 (Q): -0.639 0.058 ----- -0.112 1.526 ----- RESID 174 (I): -2.661 0.203 -0.757 1.001 0.675 ----- RESID 175 (G): 2.040 ----- -1.084 -1.024 ----- ----- RESID 176 (F): -0.561 -0.690 2.776 ----- -0.317 ----- RESID 178 (P): ----- ----- -1.419 -1.768 -6.295 ----- RESID 179 (L): 1.643 -0.617 0.740 0.416 -4.464 ----- RESID 180 (L): 8.472 -0.130 ----- 0.583 -1.155 ----- RESID 181 (S): ----- ----- -1.634 -0.116 0.457 ----- RESID 182 (I): -2.070 0.515 0.328 -0.277 1.544 ----- RESID 183 (V): -8.052 0.656 1.558 -1.401 0.308 ----- RESID 184 (S): 1.718 -0.085 -0.898 1.092 0.263 ----- RESID 185 (R): -4.328 -0.048 -0.591 0.024 0.422 ----- RESID 186 (M): -0.624 -0.072 0.011 0.532 1.982 ----- RESID 187 (N): 2.735 0.006 -1.507 -2.087 -1.704 ----- RESID 188 (Q): -3.928 -0.117 0.451 -0.444 -0.509 ----- RESID 189 (A): 2.213 -0.195 1.153 -0.035 -0.232 ----- RESID 190 (T): 1.521 -0.279 -2.363 1.284 -0.483 ----- RESID 191 (V): 0.862 -0.682 -0.622 1.362 0.979 ----- RESID 192 (T): -2.936 -0.648 -1.193 0.830 -0.213 ----- RESID 193 (S): 0.907 -0.392 -2.488 1.666 5.875 ----- RESID 194 (V): -1.598 -0.202 1.275 0.967 -1.797 ----- RESID 195 (L): 2.169 -0.106 0.885 1.237 0.024 ----- RESID 196 (E): 3.382 0.407 -0.545 0.988 -0.982 ----- RESID 197 (Y): 2.449 0.369 1.457 -1.465 -0.821 ----- RESID 198 (L): 0.748 0.109 0.799 -0.663 0.041 ----- RESID 199 (S): 0.508 0.602 1.939 1.982 -0.157 ----- RESID 200 (N): 3.147 -0.017 1.811 0.665 -0.701 ----- RESID 201 (W): 3.686 -0.034 1.078 1.500 -0.260 ----- RESID 202 (F): 1.565 0.280 0.150 -4.039 -3.595 ----- RESID 203 (G): -2.967 ----- -0.332 1.248 ----- ----- RESID 204 (E): -4.768 0.059 0.647 0.078 2.020 ----- RESID 205 (R): 0.810 0.508 -0.915 -2.124 2.626 ----- RESID 206 (D): -6.291 0.299 -0.817 -0.984 0.807 ----- RESID 207 (F): 8.266 -0.021 0.047 1.803 4.299 ----- RESID 208 (T): -0.950 1.119 -0.900 -5.973 0.343 ----- RESID 209 (P): ----- -0.240 -0.819 0.484 -0.099 ----- RESID 210 (E): -3.739 -0.288 0.768 2.211 -0.808 ----- RESID 211 (L): -1.829 -0.294 -0.365 0.079 0.056 ----- RESID 212 (G): 0.024 ----- -1.115 1.597 ----- ----- RESID 213 (R): -3.047 -1.351 0.848 0.466 -0.775 ----- RESID 214 (W): -1.039 -0.552 0.003 2.329 0.474 ----- RESID 215 (L): -3.304 0.093 -0.079 0.418 0.286 ----- RESID 216 (Y): 0.305 -0.268 -1.313 0.343 2.852 ----- RESID 217 (A): -1.085 0.071 0.237 0.737 2.297 ----- RESID 218 (L): -2.565 0.130 1.278 0.530 -1.080 ----- RESID 219 (L): 0.384 -0.023 0.426 0.536 -0.146 ----- RESID 220 (A): -1.423 -0.376 -0.866 0.107 -0.569 ----- RESID 221 (C): -1.941 -0.188 1.461 2.791 0.725 ----- RESID 222 (L): 0.087 -0.017 1.069 0.430 0.476 ----- RESID 223 (E): 3.696 -0.333 -0.708 2.058 -1.466 ----- RESID 224 (K): 0.047 0.332 1.022 -2.333 1.616 ----- RESID 225 (P): ----- 0.102 -0.735 -1.090 2.176 ----- RESID 226 (L): -1.304 0.101 1.215 0.652 1.173 ----- RESID 227 (L): -0.565 0.238 -0.275 -0.529 -1.468 ----- RESID 228 (P): ----- 0.108 0.644 0.230 0.208 ----- RESID 229 (E): -0.564 -0.017 0.092 0.447 -0.445 ----- RESID 230 (A): -2.226 0.044 -1.107 -0.403 1.349 ----- RESID 231 (H): 0.841 -0.463 -1.692 0.551 0.783 ----- RESID 232 (S): -4.692 -0.135 0.544 -0.921 -0.463 ----- RESID 233 (L): 0.230 0.062 1.363 0.089 0.782 ----- RESID 234 (I): -2.070 0.525 -0.095 1.232 -0.286 ----- RESID 235 (R): 2.079 -0.111 -0.507 0.490 ----- ----- RESID 236 (Q): 2.065 -0.056 -0.085 -0.139 -0.322 ----- RESID 237 (L): 4.955 0.111 0.514 0.348 1.318 ----- RESID 238 (A): -0.450 -0.054 -0.270 0.993 0.044 ----- RESID 239 (R): 1.614 -0.105 0.684 1.523 -0.490 ----- RESID 240 (R): 2.372 ----- 0.594 -1.358 ----- ----- RESID 241 (C): -0.725 0.066 0.073 2.401 0.036 ----- RESID 242 (S): 0.469 -0.094 ----- 0.413 -0.032 ----- RESID 243 (E): 1.995 -0.069 1.037 0.402 0.761 ----- RESID 244 (V): -0.958 0.072 1.093 0.571 0.475 ----- RESID 245 (R): 3.292 -0.289 -1.834 1.603 0.884 ----- RESID 246 (L): -3.026 0.041 0.593 -0.543 -0.053 ----- RESID 247 (L): -0.846 -0.257 1.542 0.813 1.139 ----- RESID 248 (V): 2.562 -0.271 -0.021 2.487 -1.065 ----- RESID 249 (D): 5.780 0.128 0.165 -0.324 1.038 ----- RESID 250 (S): -0.149 0.111 1.509 0.321 -0.757 ----- RESID 251 (K): 3.152 -0.140 -1.265 -0.522 -0.818 ----- RESID 252 (D): 1.260 -0.008 -0.383 0.302 -0.119 ----- RESID 253 (D): 3.097 0.049 ----- -0.889 3.609 ----- RESID 254 (E): 15.944 ----- ----- -0.595 2.150 ----- RESID 255 (R): 1.055 -0.262 -0.482 1.573 ----- ----- RESID 256 (V): -5.519 -0.413 ----- 1.184 -0.109 ----- RESID 257 (P): ----- -0.495 -0.502 -0.394 0.848 ----- RESID 258 (A): -2.803 -0.111 -0.940 -0.206 2.966 ----- RESID 259 (L): -0.943 -0.143 -0.479 0.282 -0.397 ----- RESID 260 (N): -1.462 -0.212 0.959 -0.751 -1.238 ----- RESID 261 (L): 1.506 0.024 -2.376 -2.760 -1.169 ----- RESID 262 (L): -1.201 -0.099 0.302 1.234 0.585 ----- RESID 263 (I): -0.214 -0.372 0.546 2.593 2.624 ----- RESID 264 (C): 2.392 0.375 -1.007 -2.050 -1.340 ----- RESID 265 (L): -2.432 0.023 1.711 0.441 -0.777 ----- RESID 266 (V): 0.213 -0.043 ----- 1.567 1.405 ----- RESID 267 (S): -3.624 -0.264 -0.541 -0.902 0.601 ----- RESID 268 (R): -3.602 0.278 -0.871 -1.722 0.211 ----- RESID 269 (Y): -1.572 0.096 -1.197 0.684 0.397 ----- RESID 270 (F): -1.228 0.036 0.137 -0.156 -1.175 ----- RESID 271 (D): -3.646 -0.080 -0.270 0.978 -0.912 ----- RESID 272 (Q): -0.686 0.454 -0.283 -3.313 -1.812 ----- RESID 273 (R): -5.145 -0.244 0.098 0.906 0.536 ----- RESID 274 (D): -3.450 -0.067 -0.973 -1.810 -1.423 ----- RESID 275 (L): 1.594 -0.037 0.132 0.201 -2.022 ----- RESID 276 (A): -3.087 -0.134 0.993 -0.919 0.606 ----- RESID 277 (D): -2.398 0.023 0.219 1.274 0.241 ----- RESID 278 (E): 4.928 0.299 -1.878 -1.677 1.257 ----- RESID 279 (P): ----- -0.081 -0.524 -0.455 0.385 ----- RESID 280 (S): 1.895 0.117 -0.996 -2.856 0.850 ----- RESID 281 (L): 3.846 0.027 -1.442 -1.113 0.193 ----- RESID 282 (E): 4.369 0.163 -1.681 -1.987 0.757 ----- DATA CS_STAT_INFO N RMS: 3.084 ppm Count: 173 Average Difference: -0.368 +/- 3.071 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 181 Average Difference: 0.024 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 1.006 ppm Count: 177 Average Difference: 0.024 +/- 1.009 ppm DATA CS_STAT_INFO CA RMS: 1.401 ppm Count: 184 Average Difference: 0.006 +/- 1.405 ppm DATA CS_STAT_INFO CB RMS: 1.376 ppm Count: 174 Average Difference: -0.206 +/- 1.365 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 96 (Y): HA 4.500 4.500 4.441 0.059 RESID 96 (Y): C 175.185 175.185 176.973 -1.788 RESID 96 (Y): CA 57.577 57.577 59.502 -1.925 RESID 96 (Y): CB 38.975 38.975 38.771 0.204 RESID 97 (S): N 117.165 117.165 115.055 2.110 RESID 97 (S): HA 4.445 4.445 4.558 -0.113 RESID 97 (S): C 172.747 172.747 173.899 -1.152 RESID 97 (S): CA 56.428 56.428 59.547 -3.119 RESID 97 (S): CB 63.554 63.554 62.073 1.481 RESID 98 (P): HA 4.608 4.608 4.612 -0.004 RESID 98 (P): C 177.281 177.281 176.246 1.035 RESID 98 (P): CA 62.243 62.243 62.338 -0.095 RESID 98 (P): CB 32.637 32.637 30.358 2.279 RESID 99 (T): N 113.440 113.440 115.673 -2.233 RESID 99 (T): HA 4.243 4.243 4.400 -0.157 RESID 99 (T): C 175.850 175.850 175.425 0.425 RESID 99 (T): CA 61.853 61.853 62.010 -0.157 RESID 99 (T): CB 70.651 70.651 68.938 1.713 RESID 100 (L): N 122.812 122.812 121.232 1.580 RESID 100 (L): HA 4.096 4.096 3.881 0.215 RESID 100 (L): C 179.152 179.152 178.413 0.739 RESID 100 (L): CA 58.127 58.127 57.255 0.872 RESID 100 (L): CB 41.270 41.270 41.171 0.099 RESID 101 (Q): N 117.908 117.908 118.315 -0.407 RESID 101 (Q): HA 4.126 4.126 3.939 0.187 RESID 101 (Q): C 178.219 178.219 178.312 -0.093 RESID 101 (Q): CA 59.803 59.803 58.675 1.129 RESID 101 (Q): CB 28.137 28.137 28.073 0.064 RESID 102 (W): N 121.784 121.784 119.212 2.572 RESID 102 (W): HA 4.155 4.155 4.375 -0.220 RESID 102 (W): C 178.685 178.685 177.866 0.819 RESID 102 (W): CA 62.579 62.579 57.983 4.596 RESID 102 (W): CB 29.029 29.029 28.514 0.515 RESID 103 (Q): N 117.024 117.024 120.103 -3.079 RESID 103 (Q): HA 3.980 3.980 2.239 1.741 RESID 103 (Q): C 178.050 178.050 178.638 -0.588 RESID 103 (Q): CA 60.048 60.048 57.813 2.235 RESID 103 (Q): CB 27.808 27.808 27.956 -0.148 RESID 104 (Q): N 117.440 117.440 118.839 -1.399 RESID 104 (Q): HA 3.918 3.918 3.878 0.040 RESID 104 (Q): C 179.675 179.675 178.084 1.591 RESID 104 (Q): CA 59.003 59.003 58.940 0.063 RESID 104 (Q): CB 28.017 28.017 28.319 -0.302 RESID 105 (Q): N 120.643 120.643 118.016 2.627 RESID 105 (Q): HA 4.048 4.048 3.916 0.133 RESID 105 (Q): C 178.973 178.973 178.585 0.388 RESID 105 (Q): CA 58.756 58.756 58.866 -0.110 RESID 105 (Q): CB 27.881 27.881 28.150 -0.269 RESID 106 (Q): N 117.528 117.528 118.334 -0.806 RESID 106 (Q): HA 3.899 3.899 4.076 -0.177 RESID 106 (Q): C 180.383 180.383 178.670 1.713 RESID 106 (Q): CA 57.248 57.248 58.465 -1.217 RESID 106 (Q): CB 25.974 25.974 28.554 -2.580 RESID 107 (V): N 122.091 122.091 120.129 1.962 RESID 107 (V): HA 3.510 3.510 3.765 -0.255 RESID 107 (V): C 177.335 177.335 177.932 -0.597 RESID 107 (V): CA 67.461 67.461 65.127 2.334 RESID 107 (V): CB 31.668 31.668 31.689 -0.021 RESID 108 (A): N 123.158 123.158 121.752 1.406 RESID 108 (A): HA 4.214 4.214 3.886 0.328 RESID 108 (A): C 181.095 181.095 179.156 1.939 RESID 108 (A): CA 55.399 55.399 55.428 -0.029 RESID 108 (A): CB 17.894 17.894 17.847 0.047 RESID 109 (Q): N 117.356 117.356 117.753 -0.397 RESID 109 (Q): HA 4.130 4.130 4.062 0.068 RESID 109 (Q): C 178.527 178.527 177.954 0.573 RESID 109 (Q): CA 58.554 58.554 58.452 0.102 RESID 109 (Q): CB 28.292 28.292 28.360 -0.068 RESID 110 (F): N 121.228 121.228 121.354 -0.126 RESID 110 (F): HA 4.414 4.414 4.178 0.236 RESID 110 (F): C 177.032 177.032 176.932 0.100 RESID 110 (F): CA 60.296 60.296 61.406 -1.110 RESID 110 (F): CB 39.876 39.876 39.059 0.817 RESID 111 (S): N 113.322 113.322 113.190 0.132 RESID 111 (S): HA 3.831 3.831 4.309 -0.478 RESID 111 (S): C 177.382 177.382 177.125 0.257 RESID 111 (S): CA 62.141 62.141 61.406 0.735 RESID 111 (S): CB 62.815 62.815 63.069 -0.254 RESID 112 (T): N 118.330 118.330 119.773 -1.443 RESID 112 (T): HA 3.919 3.919 4.069 -0.150 RESID 112 (T): C 176.028 176.028 176.273 -0.245 RESID 112 (T): CA 66.668 66.668 66.330 0.338 RESID 112 (T): CB 68.590 68.590 68.858 -0.268 RESID 113 (V): N 124.537 124.537 120.997 3.540 RESID 113 (V): HA 3.634 3.634 3.545 0.089 RESID 113 (V): C 178.449 178.449 177.292 1.157 RESID 113 (V): CA 67.193 67.193 66.250 0.943 RESID 113 (V): CB 31.856 31.856 31.025 0.831 RESID 114 (R): N 118.481 118.481 118.404 0.077 RESID 114 (R): HA 3.533 3.533 3.856 -0.323 RESID 114 (R): C 179.350 179.350 178.817 0.533 RESID 114 (R): CA 60.002 60.002 59.424 0.578 RESID 114 (R): CB 30.391 30.391 29.772 0.619 RESID 115 (Q): N 119.179 119.179 117.696 1.483 RESID 115 (Q): HA 4.089 4.089 4.082 0.007 RESID 115 (Q): C 178.700 178.700 177.874 0.826 RESID 115 (Q): CA 58.828 58.828 58.250 0.578 RESID 115 (Q): CB 28.230 28.230 27.794 0.436 RESID 116 (N): N 120.054 120.054 118.179 1.875 RESID 116 (N): HA 4.334 4.334 4.214 0.120 RESID 116 (N): C 178.100 178.100 177.465 0.635 RESID 116 (N): CA 56.052 56.052 55.824 0.228 RESID 116 (N): CB 37.526 37.526 37.947 -0.421 RESID 117 (V): N 122.251 122.251 118.336 3.915 RESID 117 (V): HA 3.699 3.699 3.877 -0.178 RESID 117 (V): C 178.103 178.103 176.676 1.427 RESID 117 (V): CA 66.907 66.907 65.160 1.747 RESID 117 (V): CB 31.575 31.575 31.676 -0.101 RESID 118 (N): N 116.050 116.050 116.810 -0.760 RESID 118 (N): HA 4.434 4.434 4.615 -0.181 RESID 118 (N): C 178.086 178.086 177.915 0.171 RESID 118 (N): CA 56.501 56.501 55.755 0.745 RESID 118 (N): CB 38.954 38.954 38.606 0.347 RESID 119 (K): N 119.425 119.425 120.940 -1.515 RESID 119 (K): HA 4.043 4.043 3.948 0.095 RESID 119 (K): C 178.586 178.586 178.825 -0.239 RESID 119 (K): CA 59.138 59.138 59.484 -0.346 RESID 119 (K): CB 32.884 32.884 32.177 0.707 RESID 120 (H): N 114.200 114.200 115.409 -1.209 RESID 120 (H): HA 5.122 5.122 4.746 0.376 RESID 120 (H): C 175.955 175.955 177.485 -1.530 RESID 120 (H): CA 56.461 56.461 56.136 0.325 RESID 120 (H): CB 31.124 31.124 28.804 2.320 RESID 121 (R): N 122.648 122.648 121.413 1.235 RESID 121 (R): HA 4.262 4.262 4.175 0.087 RESID 121 (R): C 177.934 177.934 178.086 -0.152 RESID 121 (R): CA 61.263 61.263 59.845 1.418 RESID 121 (R): CB 30.398 30.398 29.878 0.520 RESID 122 (S): N 112.283 112.283 113.744 -1.461 RESID 122 (S): HA 4.101 4.101 4.294 -0.193 RESID 122 (S): C 176.528 176.528 176.008 0.520 RESID 122 (S): CA 61.974 61.974 60.896 1.078 RESID 122 (S): CB 62.389 62.389 62.829 -0.440 RESID 123 (H): N 121.322 121.322 120.141 1.181 RESID 123 (H): HA 4.086 4.086 4.391 -0.305 RESID 123 (H): C 177.890 177.890 177.442 0.448 RESID 123 (H): CA 59.262 59.262 59.122 0.140 RESID 123 (H): CB 29.235 29.235 29.465 -0.230 RESID 124 (W): N 120.217 120.217 121.096 -0.879 RESID 124 (W): HA 4.188 4.188 3.665 0.523 RESID 124 (W): C 178.275 178.275 178.055 0.220 RESID 124 (W): CA 60.368 60.368 58.979 1.389 RESID 124 (W): CB 29.688 29.688 29.328 0.360 RESID 125 (K): N 117.737 117.737 120.095 -2.358 RESID 125 (K): HA 4.085 4.085 4.006 0.079 RESID 125 (K): C 176.317 176.317 177.692 -1.375 RESID 125 (K): CA 58.549 58.549 57.788 0.761 RESID 125 (K): CB 32.244 32.244 31.950 0.294 RESID 126 (S): N 111.437 111.437 113.488 -2.051 RESID 126 (S): HA 4.404 4.404 4.411 -0.007 RESID 126 (S): C 174.663 174.663 173.732 0.931 RESID 126 (S): CA 58.816 58.816 58.815 0.001 RESID 126 (S): CB 64.064 64.064 63.120 0.944 RESID 127 (Q): N 121.065 121.065 118.949 2.116 RESID 127 (Q): HA 4.143 4.143 4.674 -0.531 RESID 127 (Q): C 175.675 175.675 174.285 1.390 RESID 127 (Q): CA 54.598 54.598 53.995 0.603 RESID 127 (Q): CB 29.016 29.016 31.861 -2.845 RESID 128 (Q): N 122.790 122.790 118.444 4.346 RESID 128 (Q): HA 4.168 4.168 4.543 -0.375 RESID 128 (Q): C 176.252 176.252 175.708 0.544 RESID 128 (Q): CA 56.279 56.279 54.224 2.055 RESID 128 (Q): CB 29.123 29.123 30.930 -1.806 RESID 129 (L): N 125.901 125.901 118.955 6.946 RESID 129 (L): HA 4.393 4.393 3.755 0.638 RESID 129 (L): C 177.327 177.327 175.037 2.290 RESID 129 (L): CA 54.367 54.367 56.540 -2.173 RESID 129 (L): CB 43.272 43.272 41.178 2.094 RESID 130 (D): N 123.337 123.337 116.372 6.965 RESID 130 (D): HA 4.527 4.527 4.380 0.147 RESID 130 (D): C 177.425 177.425 176.756 0.669 RESID 130 (D): CA 55.088 55.088 54.269 0.819 RESID 130 (D): CB 41.968 41.968 42.281 -0.313 RESID 131 (S): N 117.891 117.891 114.663 3.228 RESID 131 (S): HA 4.202 4.202 3.705 0.497 RESID 131 (S): C 174.632 174.632 174.783 -0.151 RESID 131 (S): CA 60.465 60.465 61.389 -0.924 RESID 131 (S): CB 63.170 63.170 63.168 0.002 RESID 132 (N): N 118.046 118.046 113.278 4.768 RESID 132 (N): HA 4.672 4.672 4.573 0.099 RESID 132 (N): C 174.753 174.753 173.645 1.108 RESID 132 (N): CA 53.673 53.673 52.796 0.877 RESID 132 (N): CB 38.334 38.334 40.322 -1.988 RESID 133 (V): N 121.404 121.404 116.639 4.765 RESID 133 (V): HA 3.787 3.787 3.635 0.152 RESID 133 (V): C 174.893 174.893 174.407 0.486 RESID 133 (V): CA 62.549 62.549 63.204 -0.655 RESID 133 (V): CB 31.879 31.879 31.828 0.051 RESID 134 (T): N 123.751 123.751 117.658 6.093 RESID 134 (T): HA 4.231 4.231 4.418 -0.187 RESID 134 (T): C 173.798 173.798 173.846 -0.048 RESID 134 (T): CA 60.795 60.795 62.175 -1.380 RESID 134 (T): CB 69.548 69.548 69.683 -0.136 RESID 135 (M): N 126.730 126.730 125.120 1.610 RESID 135 (M): HA 3.330 3.330 3.969 -0.639 RESID 135 (M): C 172.995 172.995 173.380 -0.385 RESID 135 (M): CA 53.714 53.714 52.024 1.690 RESID 135 (M): CB 32.175 32.175 32.300 -0.125 RESID 136 (P): HA 4.071 4.071 4.068 0.003 RESID 136 (P): C 175.496 175.496 176.413 -0.917 RESID 136 (P): CA 61.536 61.536 62.819 -1.283 RESID 136 (P): CB 30.477 30.477 31.960 -1.483 RESID 137 (K): N 120.647 120.647 124.339 -3.692 RESID 137 (K): HA 4.252 4.252 4.128 0.124 RESID 137 (K): C 179.964 179.964 178.577 1.387 RESID 137 (K): CA 56.651 56.651 58.015 -1.364 RESID 137 (K): CB 32.293 32.293 33.218 -0.925 RESID 138 (S): N 118.929 118.929 119.251 -0.322 RESID 138 (S): HA 4.170 4.170 3.948 0.222 RESID 138 (S): C 175.171 175.171 174.821 0.350 RESID 138 (S): CA 63.324 63.324 61.106 2.218 RESID 138 (S): CB 62.860 62.860 63.037 -0.177 RESID 139 (E): N 117.137 117.137 118.123 -0.986 RESID 139 (E): HA 4.372 4.372 4.097 0.275 RESID 139 (E): C 175.738 175.738 176.319 -0.581 RESID 139 (E): CA 57.543 57.543 57.532 0.011 RESID 139 (E): CB 28.801 28.801 28.840 -0.039 RESID 140 (D): N 121.275 121.275 119.722 1.553 RESID 140 (D): HA 4.626 4.626 4.845 -0.219 RESID 140 (D): C 173.775 173.775 176.457 -2.682 RESID 140 (D): CA 52.445 52.445 53.242 -0.797 RESID 140 (D): CB 39.864 39.864 41.837 -1.973 RESID 141 (E): N 127.790 127.790 122.406 5.384 RESID 141 (E): HA 2.317 2.317 3.497 -1.179 RESID 141 (E): C 177.695 177.695 177.826 -0.131 RESID 141 (E): CA 59.241 59.241 59.887 -0.646 RESID 141 (E): CB 29.779 29.779 29.042 0.737 RESID 142 (E): N 116.405 116.405 118.278 -1.873 RESID 142 (E): HA 3.921 3.921 3.854 0.067 RESID 142 (E): C 179.454 179.454 178.916 0.538 RESID 142 (E): CA 58.891 58.891 58.598 0.293 RESID 142 (E): CB 29.018 29.018 28.629 0.389 RESID 143 (G): N 108.715 108.715 107.520 1.195 RESID 143 (G): C 177.624 177.624 175.744 1.880 RESID 143 (G): CA 47.291 47.291 46.532 0.759 RESID 144 (W): N 123.257 123.257 123.583 -0.326 RESID 144 (W): HA 4.178 4.178 4.405 -0.227 RESID 144 (W): C 178.411 178.411 178.763 -0.352 RESID 144 (W): CA 61.970 61.970 59.999 1.971 RESID 144 (W): CB 30.110 30.110 29.348 0.762 RESID 145 (K): N 119.430 119.430 119.642 -0.212 RESID 145 (K): HA 3.467 3.467 3.871 -0.404 RESID 145 (K): C 177.648 177.648 178.675 -1.027 RESID 145 (K): CA 61.396 61.396 59.439 1.957 RESID 145 (K): CB 32.320 32.320 31.820 0.500 RESID 146 (K): N 116.685 116.685 118.789 -2.104 RESID 146 (K): HA 3.753 3.753 4.130 -0.377 RESID 146 (K): C 179.491 179.491 179.092 0.399 RESID 146 (K): CA 59.467 59.467 58.753 0.714 RESID 146 (K): CB 32.554 32.554 32.166 0.388 RESID 147 (F): N 122.791 122.791 120.830 1.961 RESID 147 (F): HA 4.148 4.148 4.259 -0.111 RESID 147 (F): C 175.416 175.416 177.359 -1.943 RESID 147 (F): CA 61.782 61.782 60.871 0.911 RESID 147 (F): CB 40.396 40.396 39.461 0.935 RESID 148 (C): N 113.276 113.276 117.805 -4.529 RESID 148 (C): HA 4.021 4.021 4.271 -0.250 RESID 148 (C): C 175.146 175.146 177.332 -2.186 RESID 148 (C): CA 62.265 62.265 62.813 -0.548 RESID 148 (C): CB 27.880 27.880 26.921 0.959 RESID 149 (L): N 112.756 112.756 118.433 -5.677 RESID 149 (L): HA 4.218 4.218 4.524 -0.306 RESID 149 (L): C 177.534 177.534 176.633 0.901 RESID 149 (L): CA 54.252 54.252 56.435 -2.183 RESID 149 (L): CB 41.974 41.974 42.910 -0.936 RESID 150 (G): N 107.092 107.092 104.491 2.601 RESID 150 (G): C 173.375 173.375 172.925 0.450 RESID 150 (G): CA 44.666 44.666 44.597 0.069 RESID 151 (E): N 118.364 118.364 122.736 -4.372 RESID 152 (K): HA 4.106 4.106 3.977 0.129 RESID 152 (K): C 178.231 178.231 176.866 1.365 RESID 152 (K): CA 58.885 58.885 58.738 0.147 RESID 152 (K): CB 32.213 32.213 31.900 0.313 RESID 153 (L): N 119.657 119.657 117.243 2.414 RESID 153 (L): HA 4.385 4.385 4.148 0.237 RESID 153 (L): C 178.463 178.463 178.660 -0.197 RESID 153 (L): CA 56.188 56.188 57.487 -1.299 RESID 153 (L): CB 42.157 42.157 41.619 0.538 RESID 154 (C): N 116.158 116.158 116.329 -0.171 RESID 154 (C): HA 4.548 4.548 4.261 0.287 RESID 154 (C): C 174.526 174.526 175.886 -1.360 RESID 154 (C): CA 60.472 60.472 59.695 0.777 RESID 154 (C): CB 27.945 27.945 26.587 1.358 RESID 155 (A): N 124.147 124.147 122.505 1.642 RESID 155 (A): HA 4.380 4.380 4.207 0.173 RESID 155 (A): C 177.391 177.391 176.141 1.250 RESID 155 (A): CA 52.727 52.727 53.018 -0.291 RESID 155 (A): CB 19.354 19.354 16.812 2.542 RESID 156 (D): N 119.603 119.603 119.528 0.075 RESID 156 (D): HA 4.608 4.608 4.642 -0.034 RESID 156 (D): C 176.796 176.796 177.482 -0.686 RESID 156 (D): CA 54.630 54.630 54.890 -0.260 RESID 156 (D): CB 41.169 41.169 42.308 -1.139 RESID 157 (G): N 109.205 109.205 112.016 -2.811 RESID 157 (G): C 173.865 173.865 173.577 0.288 RESID 157 (G): CA 45.414 45.414 45.668 -0.254 RESID 158 (A): N 123.588 123.588 124.336 -0.748 RESID 158 (A): HA 4.371 4.371 4.451 -0.080 RESID 158 (A): C 177.642 177.642 176.169 1.473 RESID 158 (A): CA 52.464 52.464 52.143 0.321 RESID 158 (A): CB 19.364 19.364 20.177 -0.813 RESID 159 (V): N 118.925 118.925 122.675 -3.750 RESID 159 (V): HA 4.172 4.172 3.811 0.361 RESID 159 (V): C 176.331 176.331 175.837 0.494 RESID 159 (V): CA 62.091 62.091 63.736 -1.645 RESID 159 (V): CB 32.935 32.935 29.453 3.482 RESID 160 (G): N 112.655 112.655 115.880 -3.225 RESID 160 (G): C 171.620 171.620 174.079 -2.459 RESID 160 (G): CA 44.473 44.473 46.038 -1.565 RESID 161 (P): HA 4.422 4.422 4.289 0.133 RESID 161 (P): C 176.808 176.808 176.461 0.347 RESID 161 (P): CA 63.101 63.101 64.083 -0.982 RESID 161 (P): CB 32.203 32.203 31.957 0.246 RESID 162 (A): N 124.348 124.348 119.690 4.658 RESID 162 (A): HA 4.380 4.380 4.551 -0.171 RESID 162 (A): C 178.026 178.026 175.926 2.100 RESID 162 (A): CA 52.450 52.450 52.909 -0.459 RESID 162 (A): CB 19.240 19.240 19.706 -0.466 RESID 163 (T): N 113.128 113.128 117.096 -3.968 RESID 163 (T): HA 4.328 4.328 4.375 -0.047 RESID 163 (T): C 174.355 174.355 174.687 -0.332 RESID 163 (T): CA 61.670 61.670 62.433 -0.763 RESID 163 (T): CB 69.971 69.971 69.565 0.406 RESID 164 (N): N 120.319 120.319 121.682 -1.363 RESID 164 (N): HA 4.697 4.697 4.615 0.082 RESID 164 (N): C 174.988 174.988 174.686 0.302 RESID 164 (N): CA 53.427 53.427 53.807 -0.380 RESID 164 (N): CB 38.927 38.927 37.751 1.176 RESID 165 (E): N 120.868 120.868 120.297 0.571 RESID 165 (E): HA 4.289 4.289 4.465 -0.176 RESID 165 (E): C 176.177 176.177 174.876 1.301 RESID 165 (E): CA 56.577 56.577 55.697 0.880 RESID 165 (E): CB 30.417 30.417 29.879 0.538 RESID 166 (S): N 117.833 117.833 113.965 3.868 RESID 166 (S): HA 4.740 4.740 4.177 0.563 RESID 166 (S): C 172.694 172.694 173.635 -0.941 RESID 166 (S): CA 56.198 56.198 58.121 -1.923 RESID 166 (S): CB 63.407 63.407 62.250 1.157 RESID 167 (P): HA 4.429 4.429 4.177 0.252 RESID 167 (P): C 177.265 177.265 177.403 -0.138 RESID 167 (P): CA 63.422 63.422 64.397 -0.975 RESID 167 (P): CB 32.082 32.082 32.054 0.028 RESID 168 (G): N 108.837 108.837 102.189 6.648 RESID 168 (G): C 173.590 173.590 174.142 -0.552 RESID 168 (G): CA 45.059 45.059 45.447 -0.388 RESID 169 (I): N 119.691 119.691 119.706 -0.015 RESID 169 (I): HA 4.001 4.001 4.589 -0.588 RESID 169 (I): C 175.275 175.275 173.986 1.289 RESID 169 (I): CA 60.878 60.878 60.086 0.792 RESID 169 (I): CB 38.625 38.625 40.268 -1.643 RESID 170 (D): N 124.583 124.583 117.422 7.161 RESID 170 (D): HA 4.552 4.552 4.697 -0.145 RESID 170 (D): C 176.515 176.515 177.325 -0.810 RESID 170 (D): CA 53.250 53.250 55.257 -2.007 RESID 170 (D): CB 40.985 40.985 41.120 -0.135 RESID 171 (Y): N 122.414 122.414 119.839 2.575 RESID 171 (Y): HA 4.135 4.135 4.289 -0.154 RESID 171 (Y): C 177.214 177.214 177.354 -0.140 RESID 171 (Y): CA 58.577 58.577 60.556 -1.979 RESID 171 (Y): CB 36.911 36.911 38.050 -1.139 RESID 172 (V): N 120.335 120.335 118.075 2.260 RESID 172 (V): HA 3.829 3.829 3.891 -0.062 RESID 172 (V): CA 64.861 64.861 64.758 0.103 RESID 172 (V): CB 31.768 31.768 31.694 0.074 RESID 173 (Q): N 118.304 118.304 115.925 2.379 RESID 173 (Q): HA 4.200 4.200 4.239 -0.039 RESID 173 (Q): CA 57.939 57.939 56.422 1.517 RESID 173 (Q): CB 29.689 29.689 28.338 1.351 RESID 174 (I): N 114.015 114.015 117.056 -3.041 RESID 174 (I): HA 4.394 4.394 4.105 0.289 RESID 174 (I): C 175.688 175.688 175.844 -0.156 RESID 174 (I): CA 61.928 61.928 61.375 0.553 RESID 174 (I): CB 39.316 39.316 39.582 -0.266 RESID 175 (G): N 112.321 112.321 108.473 3.848 RESID 175 (G): C 172.615 172.615 173.458 -0.843 RESID 175 (G): CA 44.282 44.282 44.822 -0.540 RESID 176 (F): N 122.188 122.188 120.670 1.518 RESID 176 (F): HA 4.188 4.188 4.889 -0.701 RESID 176 (F): C 176.978 176.978 174.350 2.628 RESID 176 (F): CB 38.848 38.848 38.077 0.771 RESID 178 (P): C 174.133 174.133 175.736 -1.603 RESID 178 (P): CA 61.575 61.575 63.452 -1.877 RESID 178 (P): CB 25.894 25.894 32.104 -6.210 RESID 179 (L): N 123.609 123.609 121.384 2.225 RESID 179 (L): HA 3.950 3.950 4.696 -0.746 RESID 179 (L): C 178.367 178.367 177.899 0.468 RESID 179 (L): CA 54.063 54.063 53.246 0.817 RESID 179 (L): CB 40.990 40.990 45.658 -4.668 RESID 180 (L): N 128.572 128.572 119.978 8.594 RESID 180 (L): HA 3.828 3.828 4.006 -0.178 RESID 180 (L): CA 58.807 58.807 57.875 0.932 RESID 180 (L): CB 40.276 40.276 41.361 -1.085 RESID 181 (S): C 174.642 174.642 175.875 -1.233 RESID 181 (S): CA 60.987 60.987 60.901 0.085 RESID 181 (S): CB 61.741 61.741 61.604 0.137 RESID 182 (I): N 119.605 119.605 121.871 -2.266 RESID 182 (I): HA 4.149 4.149 3.689 0.460 RESID 182 (I): C 177.877 177.877 177.786 0.091 RESID 182 (I): CA 64.361 64.361 64.466 -0.105 RESID 182 (I): CB 39.646 39.646 38.087 1.559 RESID 183 (V): N 110.797 110.797 117.888 -7.091 RESID 183 (V): HA 4.243 4.243 3.692 0.551 RESID 183 (V): C 179.893 179.893 178.224 1.669 RESID 183 (V): CA 65.075 65.075 65.526 -0.451 RESID 183 (V): CB 30.986 30.986 30.405 0.581 RESID 184 (S): N 115.563 115.563 114.611 0.952 RESID 184 (S): HA 4.174 4.174 4.164 0.010 RESID 184 (S): C 173.984 173.984 175.555 -1.571 RESID 184 (S): CA 62.253 62.253 60.826 1.427 RESID 184 (S): CB 63.338 63.338 63.375 -0.037 RESID 185 (R): N 116.202 116.202 118.745 -2.543 RESID 185 (R): HA 4.243 4.243 4.380 -0.137 RESID 185 (R): C 176.021 176.021 176.790 -0.769 RESID 185 (R): CA 56.203 56.203 55.978 0.225 RESID 185 (R): CB 31.515 31.515 30.212 1.303 RESID 186 (M): N 119.479 119.479 120.426 -0.947 RESID 186 (M): HA 4.416 4.416 4.371 0.045 RESID 186 (M): C 175.734 175.734 175.639 0.095 RESID 186 (M): CA 55.830 55.830 54.791 1.039 RESID 186 (M): CB 34.738 34.738 33.226 1.512 RESID 187 (N): N 123.186 123.186 122.421 0.765 RESID 187 (N): HA 4.750 4.750 4.728 0.022 RESID 187 (N): C 175.022 175.022 176.791 -1.769 RESID 187 (N): CA 51.625 51.625 53.548 -1.923 RESID 187 (N): CB 37.533 37.533 39.261 -1.728 RESID 188 (Q): N 117.929 117.929 124.264 -6.335 RESID 188 (Q): HA 3.893 3.893 4.017 -0.124 RESID 188 (Q): C 178.714 178.714 177.632 1.082 RESID 188 (Q): CA 59.063 59.063 59.947 -0.883 RESID 188 (Q): CB 28.347 28.347 28.937 -0.590 RESID 189 (A): N 123.962 123.962 120.972 2.990 RESID 189 (A): HA 4.044 4.044 4.183 -0.139 RESID 189 (A): C 180.198 180.198 179.263 0.935 RESID 189 (A): CA 55.111 55.111 55.091 0.020 RESID 189 (A): CB 17.659 17.659 17.609 0.050 RESID 190 (T): N 117.279 117.279 116.052 1.227 RESID 190 (T): HA 3.710 3.710 4.051 -0.341 RESID 190 (T): C 174.750 174.750 176.812 -2.062 RESID 190 (T): CA 67.393 67.393 66.014 1.379 RESID 190 (T): CB 68.105 68.105 68.528 -0.423 RESID 191 (V): N 122.239 122.239 121.239 1.000 RESID 191 (V): HA 3.186 3.186 3.749 -0.563 RESID 191 (V): C 176.882 176.882 177.705 -0.823 RESID 191 (V): CA 67.527 67.527 66.336 1.191 RESID 191 (V): CB 32.123 32.123 31.685 0.438 RESID 192 (T): N 111.894 111.894 114.539 -2.645 RESID 192 (T): HA 3.459 3.459 4.045 -0.586 RESID 192 (T): C 175.666 175.666 176.782 -1.116 RESID 192 (T): CA 67.533 67.533 66.782 0.751 RESID 192 (T): CB 68.248 68.248 68.515 -0.267 RESID 193 (S): N 118.686 118.686 117.144 1.542 RESID 193 (S): HA 3.713 3.713 4.199 -0.486 RESID 193 (S): C 173.226 173.226 176.213 -2.987 RESID 193 (S): CA 62.746 62.746 61.567 1.179 RESID 193 (S): CB 68.162 68.162 63.114 5.048 RESID 194 (V): N 120.000 120.000 122.667 -2.667 RESID 194 (V): HA 2.900 2.900 3.739 -0.839 RESID 194 (V): C 177.845 177.845 177.046 0.799 RESID 194 (V): CA 66.958 66.958 66.086 0.872 RESID 194 (V): CB 30.114 30.114 32.056 -1.942 RESID 195 (L): N 120.329 120.329 119.046 1.283 RESID 195 (L): HA 3.821 3.821 4.023 -0.202 RESID 195 (L): C 178.974 178.974 177.982 0.992 RESID 195 (L): CA 58.551 58.551 57.622 0.929 RESID 195 (L): CB 41.636 41.636 41.805 -0.169 RESID 196 (E): N 122.806 122.806 118.989 3.817 RESID 196 (E): HA 4.399 4.399 3.979 0.420 RESID 196 (E): C 178.134 178.134 178.313 -0.179 RESID 196 (E): CA 59.992 59.992 59.517 0.475 RESID 196 (E): CB 28.155 28.155 29.514 -1.359 RESID 197 (Y): N 120.410 120.410 120.464 -0.054 RESID 197 (Y): HA 4.657 4.657 4.185 0.472 RESID 197 (Y): C 179.872 179.872 177.564 2.308 RESID 197 (Y): CA 57.821 57.821 61.330 -3.509 RESID 197 (Y): CB 36.786 36.786 38.292 -1.506 RESID 198 (L): N 117.434 117.434 118.459 -1.025 RESID 198 (L): HA 4.226 4.226 3.579 0.647 RESID 198 (L): C 179.537 179.537 179.071 0.466 RESID 198 (L): CA 57.633 57.633 57.933 -0.300 RESID 198 (L): CB 40.866 40.866 41.409 -0.543 RESID 199 (S): N 117.148 117.148 114.848 2.300 RESID 199 (S): HA 4.345 4.345 4.203 0.142 RESID 199 (S): C 177.663 177.663 176.194 1.469 RESID 199 (S): CA 62.939 62.939 61.516 1.423 RESID 199 (S): CB 62.782 62.782 62.747 0.035 RESID 200 (N): N 122.493 122.493 119.357 3.136 RESID 200 (N): HA 4.533 4.533 4.605 -0.072 RESID 200 (N): C 178.804 178.804 177.006 1.798 RESID 200 (N): CA 55.638 55.638 55.555 0.083 RESID 200 (N): CB 36.952 36.952 38.476 -1.524 RESID 201 (W): N 122.614 122.614 118.484 4.130 RESID 201 (W): HA 4.282 4.282 4.372 -0.090 RESID 201 (W): C 177.974 177.974 177.646 0.328 RESID 201 (W): CA 61.575 61.575 59.780 1.795 RESID 201 (W): CB 29.515 29.515 29.790 -0.275 RESID 202 (F): N 117.552 117.552 118.095 -0.543 RESID 202 (F): HA 4.523 4.523 4.010 0.513 RESID 202 (F): C 176.984 176.984 175.678 1.306 RESID 202 (F): CA 55.453 55.453 59.782 -4.329 RESID 202 (F): CB 34.368 34.368 37.666 -3.298 RESID 203 (G): N 105.565 105.565 104.956 0.609 RESID 203 (G): C 173.537 173.537 174.202 -0.665 RESID 203 (G): CA 46.927 46.927 45.730 1.198 RESID 204 (E): N 114.625 114.625 117.583 -2.958 RESID 204 (E): HA 4.474 4.474 4.093 0.381 RESID 204 (E): C 175.819 175.819 175.498 0.321 RESID 204 (E): CA 55.343 55.343 57.532 -2.189 RESID 204 (E): CB 31.802 31.802 29.845 1.957 RESID 205 (R): N 120.645 120.645 117.210 3.435 RESID 205 (R): HA 4.474 4.474 3.993 0.481 RESID 205 (R): C 173.825 173.825 175.295 -1.470 RESID 205 (R): CA 54.214 54.214 56.529 -2.315 RESID 205 (R): CB 32.010 32.010 28.677 3.333 RESID 206 (D): N 116.772 116.772 118.714 -1.942 RESID 206 (D): HA 4.815 4.815 4.176 0.639 RESID 206 (D): C 175.551 175.551 176.571 -1.020 RESID 206 (D): CA 52.886 52.886 53.714 -0.827 RESID 206 (D): CB 42.347 42.347 41.624 0.723 RESID 207 (F): N 119.579 119.579 110.817 8.762 RESID 207 (F): HA 4.032 4.032 4.082 -0.050 RESID 207 (F): C 174.703 174.703 174.413 0.290 RESID 207 (F): CA 60.171 60.171 58.830 1.341 RESID 207 (F): CB 40.892 40.892 36.498 4.394 RESID 208 (T): N 116.552 116.552 117.820 -1.268 RESID 208 (T): HA 4.891 4.891 3.717 1.174 RESID 208 (T): C 173.413 173.413 174.320 -0.907 RESID 208 (T): CA 57.953 57.953 62.560 -4.607 RESID 208 (T): CB 70.342 70.342 69.638 0.704 RESID 209 (P): HA 4.251 4.251 4.515 -0.264 RESID 209 (P): C 177.241 177.241 178.042 -0.801 RESID 209 (P): CA 65.267 65.267 64.788 0.479 RESID 209 (P): CB 32.154 32.154 31.999 0.155 RESID 210 (E): N 115.808 115.808 119.074 -3.266 RESID 210 (E): HA 3.852 3.852 4.143 -0.291 RESID 210 (E): C 179.293 179.293 178.381 0.912 RESID 210 (E): CA 61.174 61.174 59.000 2.174 RESID 210 (E): CB 28.343 28.343 29.419 -1.076 RESID 211 (L): N 117.946 117.946 120.564 -2.618 RESID 211 (L): HA 3.848 3.848 4.122 -0.274 RESID 211 (L): C 178.109 178.109 178.550 -0.441 RESID 211 (L): CA 57.588 57.588 57.773 -0.185 RESID 211 (L): CB 41.805 41.805 41.842 -0.037 RESID 212 (G): N 106.403 106.403 106.848 -0.445 RESID 212 (G): C 174.564 174.564 176.039 -1.475 RESID 212 (G): CA 48.868 48.868 47.529 1.339 RESID 213 (R): N 118.309 118.309 121.591 -3.282 RESID 213 (R): HA 2.890 2.890 4.201 -1.311 RESID 213 (R): C 179.327 179.327 178.700 0.627 RESID 213 (R): CA 59.772 59.772 59.019 0.753 RESID 213 (R): CB 29.460 29.460 30.105 -0.645 RESID 214 (W): N 118.741 118.741 121.478 -2.737 RESID 214 (W): HA 3.958 3.958 4.510 -0.552 RESID 214 (W): C 178.237 178.237 177.984 0.253 RESID 214 (W): CA 62.810 62.810 60.991 1.819 RESID 214 (W): CB 30.051 30.051 29.722 0.329 RESID 215 (L): N 117.952 117.952 121.160 -3.208 RESID 215 (L): HA 4.011 4.011 3.815 0.196 RESID 215 (L): C 178.146 178.146 178.259 -0.113 RESID 215 (L): CA 58.689 58.689 58.294 0.396 RESID 215 (L): CB 42.080 42.080 41.739 0.341 RESID 216 (Y): N 117.989 117.989 116.951 1.038 RESID 216 (Y): HA 3.802 3.802 4.170 -0.368 RESID 216 (Y): C 176.129 176.129 177.414 -1.285 RESID 216 (Y): CA 62.616 62.616 61.805 0.811 RESID 216 (Y): CB 40.457 40.457 37.538 2.919 RESID 217 (A): N 119.701 119.701 121.873 -2.172 RESID 217 (A): HA 3.903 3.903 3.932 -0.029 RESID 217 (A): C 179.065 179.065 178.640 0.425 RESID 217 (A): CA 55.265 55.265 54.401 0.864 RESID 217 (A): CB 20.303 20.303 17.671 2.632 RESID 218 (L): N 116.571 116.571 118.928 -2.357 RESID 218 (L): HA 4.018 4.018 3.776 0.242 RESID 218 (L): C 179.727 179.727 178.979 0.748 RESID 218 (L): CA 58.455 58.455 57.314 1.141 RESID 218 (L): CB 41.090 41.090 41.777 -0.687 RESID 219 (L): N 117.767 117.767 120.065 -2.298 RESID 219 (L): HA 4.033 4.033 3.924 0.109 RESID 219 (L): C 179.957 179.957 179.057 0.900 RESID 219 (L): CA 58.289 58.289 58.176 0.113 RESID 219 (L): CB 41.198 41.198 41.164 0.034 RESID 220 (A): N 120.157 120.157 119.500 0.657 RESID 220 (A): HA 3.634 3.634 4.098 -0.464 RESID 220 (A): C 177.257 177.257 177.821 -0.564 RESID 220 (A): CA 54.629 54.629 54.206 0.423 RESID 220 (A): CB 17.526 17.526 17.758 -0.232 RESID 221 (C): N 112.095 112.095 115.118 -3.023 RESID 221 (C): HA 4.215 4.215 4.484 -0.270 RESID 221 (C): C 175.443 175.443 174.337 1.106 RESID 221 (C): CA 60.730 60.730 59.206 1.524 RESID 221 (C): CB 29.176 29.176 27.871 1.305 RESID 222 (L): N 123.837 123.837 121.775 2.062 RESID 222 (L): HA 4.443 4.443 4.436 0.007 RESID 222 (L): C 176.700 176.700 176.830 -0.130 RESID 222 (L): CA 55.541 55.541 55.115 0.426 RESID 222 (L): CB 43.127 43.127 42.057 1.069 RESID 223 (E): N 127.156 127.156 123.712 3.444 RESID 223 (E): HA 4.287 4.287 4.543 -0.256 RESID 223 (E): C 175.048 175.048 177.174 -2.126 RESID 223 (E): CA 56.599 56.599 55.984 0.614 RESID 223 (E): CB 30.868 30.868 30.773 0.095 RESID 224 (K): N 119.284 119.284 120.515 -1.231 RESID 224 (K): HA 4.442 4.442 4.432 0.010 RESID 224 (K): C 175.151 175.151 175.376 -0.225 RESID 224 (K): CA 54.211 54.211 57.138 -2.927 RESID 224 (K): CB 33.633 33.633 31.860 1.773 RESID 225 (P): HA 4.512 4.512 4.428 0.084 RESID 225 (P): C 175.713 175.713 175.474 0.239 RESID 225 (P): CA 61.820 61.820 62.898 -1.078 RESID 225 (P): CB 34.313 34.313 32.542 1.771 RESID 226 (L): N 122.647 122.647 124.030 -1.383 RESID 226 (L): HA 4.365 4.365 4.516 -0.151 RESID 226 (L): C 178.558 178.558 176.653 1.905 RESID 226 (L): CA 55.079 55.079 54.095 0.984 RESID 226 (L): CB 42.583 42.583 44.294 -1.711 RESID 227 (L): N 125.533 125.533 127.719 -2.186 RESID 227 (L): HA 4.563 4.563 4.746 -0.183 RESID 227 (L): C 176.406 176.406 176.701 -0.295 RESID 227 (L): CA 53.812 53.812 52.695 1.117 RESID 227 (L): CB 40.202 40.202 41.740 -1.538 RESID 228 (P): HA 4.295 4.295 4.202 0.093 RESID 228 (P): C 179.449 179.449 178.400 1.049 RESID 228 (P): CA 66.350 66.350 65.570 0.780 RESID 228 (P): CB 31.957 31.957 31.709 0.248 RESID 229 (E): N 116.897 116.897 117.469 -0.572 RESID 229 (E): HA 4.121 4.121 4.125 -0.004 RESID 229 (E): C 178.771 178.771 178.750 0.021 RESID 229 (E): CA 59.886 59.886 59.504 0.382 RESID 229 (E): CB 28.516 28.516 28.619 -0.103 RESID 230 (A): N 121.490 121.490 123.487 -1.997 RESID 230 (A): HA 4.063 4.063 4.065 -0.002 RESID 230 (A): C 178.464 178.464 179.700 -1.236 RESID 230 (A): CA 54.786 54.786 55.163 -0.376 RESID 230 (A): CB 19.294 19.294 18.240 1.054 RESID 231 (H): N 118.035 118.035 116.591 1.444 RESID 231 (H): HA 4.003 4.003 4.427 -0.424 RESID 231 (H): C 176.548 176.548 178.036 -1.488 RESID 231 (H): CA 60.035 60.035 57.972 2.063 RESID 231 (H): CB 30.636 30.636 29.633 1.003 RESID 232 (S): N 111.430 111.430 115.756 -4.326 RESID 232 (S): HA 4.055 4.055 4.237 -0.182 RESID 232 (S): C 177.604 177.604 176.746 0.858 RESID 232 (S): CA 61.562 61.562 61.546 0.016 RESID 232 (S): CB 62.659 62.659 63.053 -0.394 RESID 233 (L): N 121.487 121.487 121.080 0.407 RESID 233 (L): HA 4.124 4.124 4.050 0.074 RESID 233 (L): C 179.954 179.954 178.512 1.442 RESID 233 (L): CA 57.882 57.882 58.008 -0.126 RESID 233 (L): CB 42.690 42.690 41.985 0.705 RESID 234 (I): N 113.730 113.730 115.678 -1.948 RESID 234 (I): HA 4.022 4.022 3.493 0.529 RESID 234 (I): C 177.628 177.628 177.580 0.048 RESID 234 (I): CA 65.837 65.837 64.531 1.306 RESID 234 (I): CB 36.769 36.769 37.015 -0.246 RESID 235 (R): N 121.994 121.994 119.953 2.041 RESID 235 (R): HA 3.812 3.812 3.907 -0.095 RESID 235 (R): C 178.236 178.236 178.663 -0.427 RESID 235 (R): CA 60.358 60.358 59.841 0.517 RESID 236 (Q): N 119.391 119.391 117.109 2.282 RESID 236 (Q): HA 4.035 4.035 4.087 -0.052 RESID 236 (Q): C 178.759 178.759 178.847 -0.088 RESID 236 (Q): CA 58.802 58.802 58.903 -0.101 RESID 236 (Q): CB 28.119 28.119 28.433 -0.314 RESID 237 (L): N 121.178 121.178 116.014 5.164 RESID 237 (L): HA 4.347 4.347 4.249 0.098 RESID 237 (L): C 179.032 179.032 178.757 0.275 RESID 237 (L): CA 58.030 58.030 57.566 0.464 RESID 237 (L): CB 42.065 42.065 40.821 1.244 RESID 238 (A): N 121.754 121.754 122.022 -0.268 RESID 238 (A): HA 3.951 3.951 4.024 -0.073 RESID 238 (A): C 179.520 179.520 179.354 0.166 RESID 238 (A): CA 55.894 55.894 54.705 1.189 RESID 238 (A): CB 18.162 18.162 18.237 -0.075 RESID 239 (R): N 118.120 118.120 117.157 0.963 RESID 239 (R): HA 4.010 4.010 4.049 -0.039 RESID 239 (R): C 179.055 179.055 178.759 0.296 RESID 239 (R): CA 59.883 59.883 59.130 0.753 RESID 239 (R): CB 29.546 29.546 30.085 -0.539 RESID 240 (R): N 121.372 121.372 119.265 2.107 RESID 240 (R): C 178.491 178.491 178.437 0.054 RESID 240 (R): CA 57.808 57.808 59.072 -1.264 RESID 241 (C): N 116.184 116.184 117.662 -1.478 RESID 241 (C): HA 4.178 4.178 4.180 -0.002 RESID 241 (C): C 176.551 176.551 177.416 -0.865 RESID 241 (C): CA 64.845 64.845 63.076 1.769 RESID 241 (C): CB 27.364 27.364 27.286 0.078 RESID 242 (S): N 114.697 114.697 115.730 -1.033 RESID 242 (S): HA 3.986 3.986 4.122 -0.136 RESID 242 (S): CA 62.000 62.000 61.955 0.045 RESID 242 (S): CB 62.769 62.769 62.710 0.059 RESID 243 (E): N 122.380 122.380 120.645 1.735 RESID 243 (E): HA 4.023 4.023 4.146 -0.123 RESID 243 (E): C 179.484 179.484 178.751 0.733 RESID 243 (E): CA 59.394 59.394 59.163 0.231 RESID 243 (E): CB 30.009 30.009 29.381 0.628 RESID 244 (V): N 118.336 118.336 116.884 1.452 RESID 244 (V): HA 3.723 3.723 3.735 -0.012 RESID 244 (V): C 178.304 178.304 178.420 -0.116 RESID 244 (V): CA 65.967 65.967 65.969 -0.002 RESID 244 (V): CB 31.601 31.601 30.922 0.679 RESID 245 (R): N 120.212 120.212 119.838 0.374 RESID 245 (R): HA 3.728 3.728 4.093 -0.365 RESID 245 (R): C 177.255 177.255 177.698 -0.443 RESID 245 (R): CA 59.586 59.586 58.535 1.051 RESID 245 (R): CB 30.794 30.794 29.462 1.332 RESID 246 (L): N 116.383 116.383 118.948 -2.565 RESID 246 (L): HA 4.189 4.189 4.082 0.107 RESID 246 (L): C 178.279 178.279 176.939 1.340 RESID 246 (L): CA 56.764 56.764 57.322 -0.558 RESID 246 (L): CB 42.330 42.330 41.925 0.405 RESID 247 (L): N 117.433 117.433 117.810 -0.377 RESID 247 (L): HA 4.339 4.339 4.464 -0.125 RESID 247 (L): C 177.930 177.930 176.606 1.324 RESID 247 (L): CA 55.024 55.024 54.466 0.558 RESID 247 (L): CB 42.254 42.254 43.128 -0.874 RESID 248 (V): N 118.009 118.009 119.006 -0.997 RESID 248 (V): HA 4.007 4.007 3.881 0.126 RESID 248 (V): C 176.093 176.093 175.552 0.541 RESID 248 (V): CA 62.753 62.753 63.096 -0.343 RESID 248 (V): CB 32.142 32.142 32.105 0.037 RESID 249 (D): N 123.889 123.889 124.648 -0.759 RESID 249 (D): HA 4.639 4.639 4.599 0.040 RESID 249 (D): C 176.171 176.171 176.353 -0.182 RESID 249 (D): CA 55.031 55.031 55.546 -0.515 RESID 249 (D): CB 42.089 42.089 41.336 0.753 RESID 250 (S): N 113.509 113.509 115.532 -2.023 RESID 250 (S): HA 4.592 4.592 4.610 -0.018 RESID 250 (S): C 174.673 174.673 174.981 -0.308 RESID 250 (S): CA 57.626 57.626 57.332 0.294 RESID 250 (S): CB 64.536 64.536 64.832 -0.295 RESID 251 (K): N 123.089 123.089 125.759 -2.670 RESID 251 (K): HA 4.065 4.065 4.122 -0.057 RESID 251 (K): C 175.837 175.837 176.519 -0.682 RESID 251 (K): CA 57.490 57.490 58.735 -1.245 RESID 251 (K): CB 32.100 32.100 32.284 -0.184 RESID 252 (D): N 117.431 117.431 116.927 0.504 RESID 252 (D): HA 4.624 4.624 4.743 -0.119 RESID 252 (D): C 175.468 175.468 176.078 -0.610 RESID 252 (D): CA 54.110 54.110 54.108 0.003 RESID 252 (D): CB 41.098 41.098 40.480 0.618 RESID 253 (D): N 122.247 122.247 120.100 2.147 RESID 253 (D): HA 4.452 4.452 4.188 0.264 RESID 253 (D): CA 55.120 55.120 56.649 -1.529 RESID 253 (D): CB 43.601 43.601 41.157 2.444 RESID 254 (E): N 126.031 126.031 113.877 12.154 RESID 254 (E): CA 58.628 58.628 56.661 1.967 RESID 254 (E): CB 29.695 29.695 30.011 -0.316 RESID 255 (R): N 119.113 119.113 119.823 -0.710 RESID 255 (R): HA 4.187 4.187 4.530 -0.343 RESID 255 (R): C 177.334 177.334 177.582 -0.248 RESID 255 (R): CA 58.540 58.540 57.969 0.571 RESID 256 (V): N 116.595 116.595 122.585 -5.990 RESID 256 (V): HA 3.325 3.325 3.700 -0.375 RESID 256 (V): CA 69.497 69.497 68.603 0.894 RESID 256 (V): CB 29.501 29.501 29.729 -0.228 RESID 257 (P): HA 3.578 3.578 4.155 -0.577 RESID 257 (P): C 177.704 177.704 178.137 -0.433 RESID 257 (P): CA 66.171 66.171 66.281 -0.110 RESID 257 (P): CB 31.669 31.669 30.806 0.863 RESID 258 (A): N 117.252 117.252 120.137 -2.885 RESID 258 (A): HA 3.950 3.950 4.193 -0.243 RESID 258 (A): C 179.046 179.046 179.847 -0.801 RESID 258 (A): CA 55.122 55.122 54.951 0.171 RESID 258 (A): CB 21.015 21.015 18.427 2.588 RESID 259 (L): N 117.741 117.741 117.800 -0.059 RESID 259 (L): HA 3.759 3.759 4.019 -0.260 RESID 259 (L): C 178.676 178.676 178.838 -0.162 RESID 259 (L): CA 58.027 58.027 58.393 -0.366 RESID 259 (L): CB 41.256 41.256 41.119 0.137 RESID 260 (N): N 116.085 116.085 117.555 -1.470 RESID 260 (N): HA 4.182 4.182 4.419 -0.237 RESID 260 (N): C 178.872 178.872 177.802 1.070 RESID 260 (N): CA 55.750 55.750 55.997 -0.247 RESID 260 (N): CB 37.615 37.615 38.472 -0.857 RESID 261 (L): N 122.547 122.547 121.154 1.393 RESID 261 (L): HA 4.163 4.163 4.263 -0.100 RESID 261 (L): C 176.074 176.074 178.371 -2.297 RESID 261 (L): CA 54.422 54.422 57.210 -2.788 RESID 261 (L): CB 41.084 41.084 41.968 -0.883 RESID 262 (L): N 118.924 118.924 120.375 -1.451 RESID 262 (L): HA 3.913 3.913 4.016 -0.103 RESID 262 (L): C 178.947 178.947 178.684 0.263 RESID 262 (L): CA 58.994 58.994 57.870 1.124 RESID 262 (L): CB 42.038 42.038 41.231 0.807 RESID 263 (I): N 117.776 117.776 117.844 -0.068 RESID 263 (I): HA 3.429 3.429 3.738 -0.309 RESID 263 (I): C 178.496 178.496 177.770 0.726 RESID 263 (I): CA 66.981 66.981 64.097 2.884 RESID 263 (I): CB 39.130 39.130 36.329 2.801 RESID 264 (C): N 121.278 121.278 119.002 2.276 RESID 264 (C): HA 4.395 4.395 4.136 0.259 RESID 264 (C): C 176.124 176.124 177.582 -1.458 RESID 264 (C): CA 61.571 61.571 63.076 -1.505 RESID 264 (C): CB 25.955 25.955 26.260 -0.305 RESID 265 (L): N 118.506 118.506 120.628 -2.122 RESID 265 (L): HA 3.963 3.963 4.001 -0.038 RESID 265 (L): C 180.274 180.274 178.672 1.602 RESID 265 (L): CA 58.427 58.427 58.022 0.405 RESID 265 (L): CB 40.785 40.785 41.709 -0.924 RESID 266 (V): N 118.351 118.351 118.247 0.104 RESID 266 (V): HA 3.813 3.813 3.804 0.009 RESID 266 (V): CA 68.205 68.205 67.180 1.025 RESID 266 (V): CB 32.256 32.256 31.517 0.739 RESID 267 (S): N 112.360 112.360 115.849 -3.489 RESID 267 (S): HA 4.051 4.051 4.250 -0.199 RESID 267 (S): C 175.589 175.589 176.677 -1.088 RESID 267 (S): CA 60.618 60.618 62.144 -1.526 RESID 267 (S): CB 63.778 63.778 62.943 0.835 RESID 268 (R): N 116.867 116.867 120.855 -3.988 RESID 268 (R): HA 4.580 4.580 4.174 0.406 RESID 268 (R): C 177.681 177.681 178.928 -1.247 RESID 268 (R): CA 56.455 56.455 58.756 -2.301 RESID 268 (R): CB 31.050 31.050 30.478 0.572 RESID 269 (Y): N 119.113 119.113 121.386 -2.273 RESID 269 (Y): HA 4.297 4.297 4.128 0.169 RESID 269 (Y): C 175.992 175.992 176.863 -0.871 RESID 269 (Y): CA 61.927 61.927 61.440 0.487 RESID 269 (Y): CB 39.007 39.007 38.674 0.333 RESID 270 (F): N 113.253 113.253 115.191 -1.938 RESID 270 (F): HA 4.473 4.473 4.628 -0.155 RESID 270 (F): C 175.642 175.642 175.845 -0.203 RESID 270 (F): CA 59.203 59.203 59.600 -0.397 RESID 270 (F): CB 38.372 38.372 39.812 -1.440 RESID 271 (D): N 112.615 112.615 117.763 -5.148 RESID 271 (D): HA 4.346 4.346 4.412 -0.066 RESID 271 (D): C 175.421 175.421 175.286 0.135 RESID 271 (D): CA 56.329 56.329 55.411 0.918 RESID 271 (D): CB 39.489 39.489 39.386 0.102 RESID 272 (Q): N 118.604 118.604 118.020 0.584 RESID 272 (Q): HA 4.756 4.756 4.208 0.548 RESID 272 (Q): C 176.580 176.580 176.850 -0.270 RESID 272 (Q): CA 52.056 52.056 55.965 -3.909 RESID 272 (Q): CB 26.224 26.224 27.873 -1.649 RESID 273 (R): N 120.769 120.769 122.005 -1.236 RESID 273 (R): HA 3.877 3.877 4.049 -0.172 RESID 273 (R): C 177.294 177.294 176.827 0.467 RESID 273 (R): CA 59.150 59.150 57.456 1.694 RESID 273 (R): CB 30.249 30.249 29.977 0.272 RESID 274 (D): N 116.531 116.531 117.590 -1.059 RESID 274 (D): HA 4.394 4.394 4.501 -0.107 RESID 274 (D): C 176.287 176.287 177.150 -0.863 RESID 274 (D): CA 55.013 55.013 56.226 -1.213 RESID 274 (D): CB 38.743 38.743 40.500 -1.757 RESID 275 (L): N 119.449 119.449 118.910 0.539 RESID 275 (L): HA 4.422 4.422 4.486 -0.064 RESID 275 (L): C 175.775 175.775 175.476 0.299 RESID 275 (L): CA 53.986 53.986 53.700 0.286 RESID 275 (L): CB 41.189 41.189 42.944 -1.755 RESID 276 (A): N 120.138 120.138 122.471 -2.333 RESID 276 (A): HA 4.193 4.193 4.108 0.085 RESID 276 (A): C 178.151 178.151 177.513 0.638 RESID 276 (A): CA 52.193 52.193 52.815 -0.622 RESID 276 (A): CB 19.789 19.789 17.973 1.816 RESID 277 (D): N 120.481 120.481 123.428 -2.947 RESID 277 (D): HA 4.675 4.675 4.262 0.413 RESID 277 (D): C 175.832 175.832 176.385 -0.553 RESID 277 (D): CA 54.497 54.497 57.032 -2.535 RESID 277 (D): CB 41.128 41.128 40.381 0.747 RESID 278 (E): N 125.411 125.411 119.929 5.482 RESID 278 (E): HA 4.724 4.724 4.452 0.272 RESID 278 (E): C 174.468 174.468 175.515 -1.047 RESID 278 (E): CA 53.412 53.412 54.509 -1.097 RESID 278 (E): CB 30.265 30.265 30.328 -0.063 RESID 279 (P): HA 4.401 4.401 4.354 0.047 RESID 279 (P): C 176.774 176.774 176.612 0.162 RESID 279 (P): CA 63.222 63.222 64.259 -1.037 RESID 279 (P): CB 32.237 32.237 32.347 -0.110 RESID 280 (S): N 115.767 115.767 111.481 4.286 RESID 280 (S): HA 4.400 4.400 4.652 -0.252 RESID 280 (S): C 174.367 174.367 174.096 0.271 RESID 280 (S): CA 58.311 58.311 57.363 0.948 RESID 280 (S): CB 63.731 63.731 63.670 0.061 RESID 281 (L): N 123.948 123.948 118.682 5.266 RESID 281 (L): HA 4.376 4.376 4.241 0.135 RESID 281 (L): C 176.913 176.913 176.104 0.809 RESID 281 (L): CA 55.022 55.022 56.063 -1.041 RESID 281 (L): CB 42.499 42.499 39.761 2.738 RESID 282 (E): N 121.552 121.552 110.853 10.699 RESID 282 (E): HA 4.247 4.247 3.978 0.269 RESID 282 (E): C 174.914 174.914 175.628 -0.714 RESID 282 (E): CA 56.369 56.369 57.853 -1.484 RESID 282 (E): CB 30.657 30.657 27.632 3.025 N HA C CA CB H RESID 97 (S): 2.110 -0.113 -1.152 -3.119 1.481 ----- RESID 98 (P): ----- -0.004 1.035 -0.095 2.279 ----- RESID 99 (T): -2.233 -0.157 0.425 -0.157 1.713 ----- RESID 100 (L): 1.580 0.215 0.739 0.872 0.099 ----- RESID 101 (Q): -0.407 0.187 -0.093 1.129 0.064 ----- RESID 102 (W): 2.572 -0.220 0.819 4.596 0.515 ----- RESID 103 (Q): -3.079 1.741 -0.588 2.235 -0.148 ----- RESID 104 (Q): -1.399 0.040 1.591 0.063 -0.302 ----- RESID 105 (Q): 2.627 0.133 0.388 -0.110 -0.269 ----- RESID 106 (Q): -0.806 -0.177 1.713 -1.217 -2.580 ----- RESID 107 (V): 1.962 -0.255 -0.597 2.334 -0.021 ----- RESID 108 (A): 1.406 0.328 1.939 -0.029 0.047 ----- RESID 109 (Q): -0.397 0.068 0.573 0.102 -0.068 ----- RESID 110 (F): -0.126 0.236 0.100 -1.110 0.817 ----- RESID 111 (S): 0.132 -0.478 0.257 0.735 -0.254 ----- RESID 112 (T): -1.443 -0.150 -0.245 0.338 -0.268 ----- RESID 113 (V): 3.540 0.089 1.157 0.943 0.831 ----- RESID 114 (R): 0.077 -0.323 0.533 0.578 0.619 ----- RESID 115 (Q): 1.483 0.007 0.826 0.578 0.436 ----- RESID 116 (N): 1.875 0.120 0.635 0.228 -0.421 ----- RESID 117 (V): 3.915 -0.178 1.427 1.747 -0.101 ----- RESID 118 (N): -0.760 -0.181 0.171 0.745 0.347 ----- RESID 119 (K): -1.515 0.095 -0.239 -0.346 0.707 ----- RESID 120 (H): -1.209 0.376 -1.530 0.325 2.320 ----- RESID 121 (R): 1.235 0.087 -0.152 1.418 0.520 ----- RESID 122 (S): -1.461 -0.193 0.520 1.078 -0.440 ----- RESID 123 (H): 1.181 -0.305 0.448 0.140 -0.230 ----- RESID 124 (W): -0.879 0.523 0.220 1.389 0.360 ----- RESID 125 (K): -2.358 0.079 -1.375 0.761 0.294 ----- RESID 126 (S): -2.051 -0.007 0.931 0.001 0.944 ----- RESID 127 (Q): 2.116 -0.531 1.390 0.603 -2.845 ----- RESID 128 (Q): 4.346 -0.375 0.544 2.055 -1.806 ----- RESID 129 (L): 6.946 0.638 2.290 -2.173 2.094 ----- RESID 130 (D): 6.965 0.147 0.669 0.819 -0.313 ----- RESID 131 (S): 3.228 0.497 -0.151 -0.924 0.002 ----- RESID 132 (N): 4.768 0.099 1.108 0.877 -1.988 ----- RESID 133 (V): 4.765 0.152 0.486 -0.655 0.051 ----- RESID 134 (T): 6.093 -0.187 -0.048 -1.380 -0.136 ----- RESID 135 (M): 1.610 -0.639 -0.385 1.690 -0.125 ----- RESID 136 (P): ----- 0.003 -0.917 -1.283 -1.483 ----- RESID 137 (K): -3.692 0.124 1.387 -1.364 -0.925 ----- RESID 138 (S): -0.322 0.222 0.350 2.218 -0.177 ----- RESID 139 (E): -0.986 0.275 -0.581 0.011 -0.039 ----- RESID 140 (D): 1.553 -0.219 -2.682 -0.797 -1.973 ----- RESID 141 (E): 5.384 -1.179 -0.131 -0.646 0.737 ----- RESID 142 (E): -1.873 0.067 0.538 0.293 0.389 ----- RESID 143 (G): 1.195 ----- 1.880 0.759 ----- ----- RESID 144 (W): -0.326 -0.227 -0.352 1.971 0.762 ----- RESID 145 (K): -0.212 -0.404 -1.027 1.957 0.500 ----- RESID 146 (K): -2.104 -0.377 0.399 0.714 0.388 ----- RESID 147 (F): 1.961 -0.111 -1.943 0.911 0.935 ----- RESID 148 (C): -4.529 -0.250 -2.186 -0.548 0.959 ----- RESID 149 (L): -5.677 -0.306 0.901 -2.183 -0.936 ----- RESID 150 (G): 2.601 ----- 0.450 0.069 ----- ----- RESID 151 (E): -4.372 ----- ----- ----- ----- ----- RESID 152 (K): ----- 0.129 1.365 0.147 0.313 ----- RESID 153 (L): 2.414 0.237 -0.197 -1.299 0.538 ----- RESID 154 (C): -0.171 0.287 -1.360 0.777 1.358 ----- RESID 155 (A): 1.642 0.173 1.250 -0.291 2.542 ----- RESID 156 (D): 0.075 -0.034 -0.686 -0.260 -1.139 ----- RESID 157 (G): -2.811 ----- 0.288 -0.254 ----- ----- RESID 158 (A): -0.748 -0.080 1.473 0.321 -0.813 ----- RESID 159 (V): -3.750 0.361 0.494 -1.645 3.482 ----- RESID 160 (G): -3.225 ----- -2.459 -1.565 ----- ----- RESID 161 (P): ----- 0.133 0.347 -0.982 0.246 ----- RESID 162 (A): 4.658 -0.171 2.100 -0.459 -0.466 ----- RESID 163 (T): -3.968 -0.047 -0.332 -0.763 0.406 ----- RESID 164 (N): -1.363 0.082 0.302 -0.380 1.176 ----- RESID 165 (E): 0.571 -0.176 1.301 0.880 0.538 ----- RESID 166 (S): 3.868 0.563 -0.941 -1.923 1.157 ----- RESID 167 (P): ----- 0.252 -0.138 -0.975 0.028 ----- RESID 168 (G): 6.648 ----- -0.552 -0.388 ----- ----- RESID 169 (I): -0.015 -0.588 1.289 0.792 -1.643 ----- RESID 170 (D): 7.161 -0.145 -0.810 -2.007 -0.135 ----- RESID 171 (Y): 2.575 -0.154 -0.140 -1.979 -1.139 ----- RESID 172 (V): 2.260 -0.062 ----- 0.103 0.074 ----- RESID 173 (Q): 2.379 -0.039 ----- 1.517 1.351 ----- RESID 174 (I): -3.041 0.289 -0.156 0.553 -0.266 ----- RESID 175 (G): 3.848 ----- -0.843 -0.540 ----- ----- RESID 176 (F): 1.518 -0.701 2.628 ----- 0.771 ----- RESID 178 (P): ----- ----- -1.603 -1.877 -6.210 ----- RESID 179 (L): 2.225 -0.746 0.468 0.817 -4.668 ----- RESID 180 (L): 8.594 -0.178 ----- 0.932 -1.085 ----- RESID 181 (S): ----- ----- -1.233 0.085 0.137 ----- RESID 182 (I): -2.266 0.460 0.091 -0.105 1.559 ----- RESID 183 (V): -7.091 0.551 1.669 -0.451 0.581 ----- RESID 184 (S): 0.952 0.010 -1.571 1.427 -0.037 ----- RESID 185 (R): -2.543 -0.137 -0.769 0.225 1.303 ----- RESID 186 (M): -0.947 0.045 0.095 1.039 1.512 ----- RESID 187 (N): 0.765 0.022 -1.769 -1.923 -1.728 ----- RESID 188 (Q): -6.335 -0.124 1.082 -0.883 -0.590 ----- RESID 189 (A): 2.990 -0.139 0.935 0.020 0.050 ----- RESID 190 (T): 1.227 -0.341 -2.062 1.379 -0.423 ----- RESID 191 (V): 1.000 -0.563 -0.823 1.191 0.438 ----- RESID 192 (T): -2.645 -0.586 -1.116 0.751 -0.267 ----- RESID 193 (S): 1.542 -0.486 -2.987 1.179 5.048 ----- RESID 194 (V): -2.667 -0.839 0.799 0.872 -1.942 ----- RESID 195 (L): 1.283 -0.202 0.992 0.929 -0.169 ----- RESID 196 (E): 3.817 0.420 -0.179 0.475 -1.359 ----- RESID 197 (Y): -0.054 0.472 2.308 -3.509 -1.506 ----- RESID 198 (L): -1.025 0.647 0.466 -0.300 -0.543 ----- RESID 199 (S): 2.300 0.142 1.469 1.423 0.035 ----- RESID 200 (N): 3.136 -0.072 1.798 0.083 -1.524 ----- RESID 201 (W): 4.130 -0.090 0.328 1.795 -0.275 ----- RESID 202 (F): -0.543 0.513 1.306 -4.329 -3.298 ----- RESID 203 (G): 0.609 ----- -0.665 1.198 ----- ----- RESID 204 (E): -2.958 0.381 0.321 -2.189 1.957 ----- RESID 205 (R): 3.435 0.481 -1.470 -2.315 3.333 ----- RESID 206 (D): -1.942 0.639 -1.020 -0.827 0.723 ----- RESID 207 (F): 8.762 -0.050 0.290 1.341 4.394 ----- RESID 208 (T): -1.268 1.174 -0.907 -4.607 0.704 ----- RESID 209 (P): ----- -0.264 -0.801 0.479 0.155 ----- RESID 210 (E): -3.266 -0.291 0.912 2.174 -1.076 ----- RESID 211 (L): -2.618 -0.274 -0.441 -0.185 -0.037 ----- RESID 212 (G): -0.445 ----- -1.475 1.339 ----- ----- RESID 213 (R): -3.282 -1.311 0.627 0.753 -0.645 ----- RESID 214 (W): -2.737 -0.552 0.253 1.819 0.329 ----- RESID 215 (L): -3.208 0.196 -0.113 0.396 0.341 ----- RESID 216 (Y): 1.038 -0.368 -1.285 0.811 2.919 ----- RESID 217 (A): -2.172 -0.029 0.425 0.864 2.632 ----- RESID 218 (L): -2.357 0.242 0.748 1.141 -0.687 ----- RESID 219 (L): -2.298 0.109 0.900 0.113 0.034 ----- RESID 220 (A): 0.657 -0.464 -0.564 0.423 -0.232 ----- RESID 221 (C): -3.023 -0.270 1.106 1.524 1.305 ----- RESID 222 (L): 2.062 0.007 -0.130 0.426 1.069 ----- RESID 223 (E): 3.444 -0.256 -2.126 0.614 0.095 ----- RESID 224 (K): -1.231 0.010 -0.225 -2.927 1.773 ----- RESID 225 (P): ----- 0.084 0.239 -1.078 1.771 ----- RESID 226 (L): -1.383 -0.151 1.905 0.984 -1.711 ----- RESID 227 (L): -2.186 -0.183 -0.295 1.117 -1.538 ----- RESID 228 (P): ----- 0.093 1.049 0.780 0.248 ----- RESID 229 (E): -0.572 -0.004 0.021 0.382 -0.103 ----- RESID 230 (A): -1.997 -0.002 -1.236 -0.376 1.054 ----- RESID 231 (H): 1.444 -0.424 -1.488 2.063 1.003 ----- RESID 232 (S): -4.326 -0.182 0.858 0.016 -0.394 ----- RESID 233 (L): 0.407 0.074 1.442 -0.126 0.705 ----- RESID 234 (I): -1.948 0.529 0.048 1.306 -0.246 ----- RESID 235 (R): 2.041 -0.095 -0.427 0.517 ----- ----- RESID 236 (Q): 2.282 -0.052 -0.088 -0.101 -0.314 ----- RESID 237 (L): 5.164 0.098 0.275 0.464 1.244 ----- RESID 238 (A): -0.268 -0.073 0.166 1.189 -0.075 ----- RESID 239 (R): 0.963 -0.039 0.296 0.753 -0.539 ----- RESID 240 (R): 2.107 ----- 0.054 -1.264 ----- ----- RESID 241 (C): -1.478 -0.002 -0.865 1.769 0.078 ----- RESID 242 (S): -1.033 -0.136 ----- 0.045 0.059 ----- RESID 243 (E): 1.735 -0.123 0.733 0.231 0.628 ----- RESID 244 (V): 1.452 -0.012 -0.116 -0.002 0.679 ----- RESID 245 (R): 0.374 -0.365 -0.443 1.051 1.332 ----- RESID 246 (L): -2.565 0.107 1.340 -0.558 0.405 ----- RESID 247 (L): -0.377 -0.125 1.324 0.558 -0.874 ----- RESID 248 (V): -0.997 0.126 0.541 -0.343 0.037 ----- RESID 249 (D): -0.759 0.040 -0.182 -0.515 0.753 ----- RESID 250 (S): -2.023 -0.018 -0.308 0.294 -0.295 ----- RESID 251 (K): -2.670 -0.057 -0.682 -1.245 -0.184 ----- RESID 252 (D): 0.504 -0.119 -0.610 0.003 0.618 ----- RESID 253 (D): 2.147 0.264 ----- -1.529 2.444 ----- RESID 254 (E): 12.154 ----- ----- 1.967 -0.316 ----- RESID 255 (R): -0.710 -0.343 -0.248 0.571 ----- ----- RESID 256 (V): -5.990 -0.375 ----- 0.894 -0.228 ----- RESID 257 (P): ----- -0.577 -0.433 -0.110 0.863 ----- RESID 258 (A): -2.885 -0.243 -0.801 0.171 2.588 ----- RESID 259 (L): -0.059 -0.260 -0.162 -0.366 0.137 ----- RESID 260 (N): -1.470 -0.237 1.070 -0.247 -0.857 ----- RESID 261 (L): 1.393 -0.100 -2.297 -2.788 -0.883 ----- RESID 262 (L): -1.451 -0.103 0.263 1.124 0.807 ----- RESID 263 (I): -0.068 -0.309 0.726 2.884 2.801 ----- RESID 264 (C): 2.276 0.259 -1.458 -1.505 -0.305 ----- RESID 265 (L): -2.122 -0.038 1.602 0.405 -0.924 ----- RESID 266 (V): 0.104 0.009 ----- 1.025 0.739 ----- RESID 267 (S): -3.489 -0.199 -1.088 -1.526 0.835 ----- RESID 268 (R): -3.988 0.406 -1.247 -2.301 0.572 ----- RESID 269 (Y): -2.273 0.169 -0.871 0.487 0.333 ----- RESID 270 (F): -1.938 -0.155 -0.203 -0.397 -1.440 ----- RESID 271 (D): -5.148 -0.066 0.135 0.918 0.102 ----- RESID 272 (Q): 0.584 0.548 -0.270 -3.909 -1.649 ----- RESID 273 (R): -1.236 -0.172 0.467 1.694 0.272 ----- RESID 274 (D): -1.059 -0.107 -0.863 -1.213 -1.757 ----- RESID 275 (L): 0.539 -0.064 0.299 0.286 -1.755 ----- RESID 276 (A): -2.333 0.085 0.638 -0.622 1.816 ----- RESID 277 (D): -2.947 0.413 -0.553 -2.535 0.747 ----- RESID 278 (E): 5.482 0.272 -1.047 -1.097 -0.063 ----- RESID 279 (P): ----- 0.047 0.162 -1.037 -0.110 ----- RESID 280 (S): 4.286 -0.252 0.271 0.948 0.061 ----- RESID 281 (L): 5.266 0.135 0.809 -1.041 2.738 ----- RESID 282 (E): 10.699 0.269 -0.714 -1.484 3.025 ----- DATA CS_STAT_INFO N RMS: 3.165 ppm Count: 173 Average Difference: -0.290 +/- 3.160 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 181 Average Difference: 0.017 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 177 Average Difference: -0.038 +/- 1.055 ppm DATA CS_STAT_INFO CA RMS: 1.355 ppm Count: 184 Average Difference: -0.042 +/- 1.358 ppm DATA CS_STAT_INFO CB RMS: 1.408 ppm Count: 174 Average Difference: -0.178 +/- 1.401 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 96 (Y): HA 4.500 4.500 4.297 0.203 RESID 96 (Y): C 175.185 175.185 174.950 0.235 RESID 96 (Y): CA 57.577 57.577 59.748 -2.171 RESID 96 (Y): CB 38.975 38.975 38.139 0.836 RESID 97 (S): N 117.165 117.165 118.069 -0.904 RESID 97 (S): HA 4.445 4.445 4.454 -0.009 RESID 97 (S): C 172.747 172.747 173.287 -0.540 RESID 97 (S): CA 56.428 56.428 58.511 -2.083 RESID 97 (S): CB 63.554 63.554 63.659 -0.105 RESID 98 (P): HA 4.608 4.608 4.534 0.074 RESID 98 (P): C 177.281 177.281 175.810 1.471 RESID 98 (P): CA 62.243 62.243 62.871 -0.628 RESID 98 (P): CB 32.637 32.637 30.038 2.599 RESID 99 (T): N 113.440 113.440 115.114 -1.674 RESID 99 (T): HA 4.243 4.243 4.097 0.146 RESID 99 (T): C 175.850 175.850 175.725 0.125 RESID 99 (T): CA 61.853 61.853 61.468 0.385 RESID 99 (T): CB 70.651 70.651 68.249 2.402 RESID 100 (L): N 122.812 122.812 122.017 0.795 RESID 100 (L): HA 4.096 4.096 4.171 -0.075 RESID 100 (L): C 179.152 179.152 178.723 0.429 RESID 100 (L): CA 58.127 58.127 57.781 0.346 RESID 100 (L): CB 41.270 41.270 41.334 -0.064 RESID 101 (Q): N 117.908 117.908 116.315 1.593 RESID 101 (Q): HA 4.126 4.126 4.356 -0.230 RESID 101 (Q): C 178.219 178.219 178.905 -0.686 RESID 101 (Q): CA 59.803 59.803 58.277 1.526 RESID 101 (Q): CB 28.137 28.137 28.118 0.019 RESID 102 (W): N 121.784 121.784 121.156 0.628 RESID 102 (W): HA 4.155 4.155 4.350 -0.195 RESID 102 (W): C 178.685 178.685 178.065 0.620 RESID 102 (W): CA 62.579 62.579 61.581 0.998 RESID 102 (W): CB 29.029 29.029 29.167 -0.138 RESID 103 (Q): N 117.024 117.024 116.699 0.325 RESID 103 (Q): HA 3.980 3.980 3.958 0.022 RESID 103 (Q): C 178.050 178.050 178.752 -0.702 RESID 103 (Q): CA 60.048 60.048 59.057 0.991 RESID 103 (Q): CB 27.808 27.808 28.385 -0.577 RESID 104 (Q): N 117.440 117.440 118.703 -1.263 RESID 104 (Q): HA 3.918 3.918 3.970 -0.052 RESID 104 (Q): C 179.675 179.675 177.910 1.765 RESID 104 (Q): CA 59.003 59.003 59.126 -0.123 RESID 104 (Q): CB 28.017 28.017 28.290 -0.273 RESID 105 (Q): N 120.643 120.643 118.437 2.206 RESID 105 (Q): HA 4.048 4.048 3.810 0.238 RESID 105 (Q): C 178.973 178.973 178.109 0.864 RESID 105 (Q): CA 58.756 58.756 58.582 0.174 RESID 105 (Q): CB 27.881 27.881 27.421 0.460 RESID 106 (Q): N 117.528 117.528 119.821 -2.293 RESID 106 (Q): HA 3.899 3.899 4.065 -0.166 RESID 106 (Q): C 180.383 180.383 178.330 2.053 RESID 106 (Q): CA 57.248 57.248 58.500 -1.252 RESID 106 (Q): CB 25.974 25.974 28.567 -2.593 RESID 107 (V): N 122.091 122.091 120.511 1.580 RESID 107 (V): HA 3.510 3.510 3.792 -0.282 RESID 107 (V): C 177.335 177.335 177.820 -0.485 RESID 107 (V): CA 67.461 67.461 64.961 2.500 RESID 107 (V): CB 31.668 31.668 31.287 0.381 RESID 108 (A): N 123.158 123.158 121.048 2.110 RESID 108 (A): HA 4.214 4.214 3.976 0.238 RESID 108 (A): C 181.095 181.095 179.668 1.427 RESID 108 (A): CA 55.399 55.399 55.333 0.066 RESID 108 (A): CB 17.894 17.894 18.205 -0.311 RESID 109 (Q): N 117.356 117.356 118.037 -0.681 RESID 109 (Q): HA 4.130 4.130 4.072 0.058 RESID 109 (Q): C 178.527 178.527 177.963 0.564 RESID 109 (Q): CA 58.554 58.554 58.932 -0.378 RESID 109 (Q): CB 28.292 28.292 28.544 -0.252 RESID 110 (F): N 121.228 121.228 119.696 1.532 RESID 110 (F): HA 4.414 4.414 4.169 0.245 RESID 110 (F): C 177.032 177.032 177.174 -0.142 RESID 110 (F): CA 60.296 60.296 60.968 -0.671 RESID 110 (F): CB 39.876 39.876 38.993 0.882 RESID 111 (S): N 113.322 113.322 113.542 -0.220 RESID 111 (S): HA 3.831 3.831 4.245 -0.414 RESID 111 (S): C 177.382 177.382 176.631 0.751 RESID 111 (S): CA 62.141 62.141 61.672 0.469 RESID 111 (S): CB 62.815 62.815 63.181 -0.366 RESID 112 (T): N 118.330 118.330 119.595 -1.265 RESID 112 (T): HA 3.919 3.919 4.293 -0.374 RESID 112 (T): C 176.028 176.028 176.427 -0.399 RESID 112 (T): CA 66.668 66.668 65.955 0.713 RESID 112 (T): CB 68.590 68.590 68.950 -0.360 RESID 113 (V): N 124.537 124.537 120.693 3.844 RESID 113 (V): HA 3.634 3.634 3.913 -0.279 RESID 113 (V): C 178.449 178.449 178.333 0.116 RESID 113 (V): CA 67.193 67.193 66.212 0.981 RESID 113 (V): CB 31.856 31.856 30.834 1.022 RESID 114 (R): N 118.481 118.481 118.517 -0.036 RESID 114 (R): HA 3.533 3.533 3.818 -0.285 RESID 114 (R): C 179.350 179.350 178.738 0.612 RESID 114 (R): CA 60.002 60.002 59.566 0.436 RESID 114 (R): CB 30.391 30.391 29.744 0.647 RESID 115 (Q): N 119.179 119.179 117.441 1.738 RESID 115 (Q): HA 4.089 4.089 3.986 0.103 RESID 115 (Q): C 178.700 178.700 177.930 0.770 RESID 115 (Q): CA 58.828 58.828 58.647 0.181 RESID 115 (Q): CB 28.230 28.230 28.275 -0.045 RESID 116 (N): N 120.054 120.054 118.928 1.126 RESID 116 (N): HA 4.334 4.334 4.266 0.068 RESID 116 (N): C 178.100 178.100 177.290 0.810 RESID 116 (N): CA 56.052 56.052 55.627 0.425 RESID 116 (N): CB 37.526 37.526 38.149 -0.623 RESID 117 (V): N 122.251 122.251 117.786 4.465 RESID 117 (V): HA 3.699 3.699 3.649 0.050 RESID 117 (V): C 178.103 178.103 175.694 2.409 RESID 117 (V): CA 66.907 66.907 65.828 1.079 RESID 117 (V): CB 31.575 31.575 31.728 -0.153 RESID 118 (N): N 116.050 116.050 116.026 0.024 RESID 118 (N): HA 4.434 4.434 4.410 0.024 RESID 118 (N): C 178.086 178.086 177.726 0.360 RESID 118 (N): CA 56.501 56.501 55.516 0.985 RESID 118 (N): CB 38.954 38.954 38.615 0.338 RESID 119 (K): N 119.425 119.425 120.080 -0.655 RESID 119 (K): HA 4.043 4.043 3.948 0.095 RESID 119 (K): C 178.586 178.586 178.398 0.188 RESID 119 (K): CA 59.138 59.138 59.464 -0.326 RESID 119 (K): CB 32.884 32.884 32.401 0.483 RESID 120 (H): N 114.200 114.200 115.238 -1.038 RESID 120 (H): HA 5.122 5.122 4.679 0.443 RESID 120 (H): C 175.955 175.955 177.249 -1.294 RESID 120 (H): CA 56.461 56.461 56.008 0.453 RESID 120 (H): CB 31.124 31.124 28.642 2.482 RESID 121 (R): N 122.648 122.648 121.352 1.296 RESID 121 (R): HA 4.262 4.262 4.163 0.099 RESID 121 (R): C 177.934 177.934 178.140 -0.206 RESID 121 (R): CA 61.263 61.263 60.314 0.949 RESID 121 (R): CB 30.398 30.398 30.313 0.085 RESID 122 (S): N 112.283 112.283 113.472 -1.189 RESID 122 (S): HA 4.101 4.101 4.309 -0.208 RESID 122 (S): C 176.528 176.528 176.382 0.146 RESID 122 (S): CA 61.974 61.974 61.300 0.674 RESID 122 (S): CB 62.389 62.389 62.549 -0.160 RESID 123 (H): N 121.322 121.322 120.653 0.669 RESID 123 (H): HA 4.086 4.086 4.342 -0.256 RESID 123 (H): C 177.890 177.890 177.677 0.213 RESID 123 (H): CA 59.262 59.262 59.091 0.171 RESID 123 (H): CB 29.235 29.235 29.293 -0.058 RESID 124 (W): N 120.217 120.217 120.265 -0.048 RESID 124 (W): HA 4.188 4.188 3.785 0.403 RESID 124 (W): C 178.275 178.275 178.187 0.088 RESID 124 (W): CA 60.368 60.368 59.068 1.300 RESID 124 (W): CB 29.688 29.688 29.267 0.421 RESID 125 (K): N 117.737 117.737 118.025 -0.288 RESID 125 (K): HA 4.085 4.085 4.122 -0.037 RESID 125 (K): C 176.317 176.317 177.511 -1.194 RESID 125 (K): CA 58.549 58.549 58.420 0.129 RESID 125 (K): CB 32.244 32.244 32.153 0.091 RESID 126 (S): N 111.437 111.437 113.639 -2.202 RESID 126 (S): HA 4.404 4.404 4.469 -0.065 RESID 126 (S): C 174.663 174.663 174.072 0.591 RESID 126 (S): CA 58.816 58.816 58.342 0.474 RESID 126 (S): CB 64.064 64.064 63.178 0.886 RESID 127 (Q): N 121.065 121.065 118.941 2.124 RESID 127 (Q): HA 4.143 4.143 4.675 -0.532 RESID 127 (Q): C 175.675 175.675 175.608 0.067 RESID 127 (Q): CA 54.598 54.598 54.244 0.354 RESID 127 (Q): CB 29.016 29.016 31.862 -2.846 RESID 128 (Q): N 122.790 122.790 120.158 2.632 RESID 128 (Q): HA 4.168 4.168 4.382 -0.214 RESID 128 (Q): C 176.252 176.252 177.949 -1.697 RESID 128 (Q): CA 56.279 56.279 55.690 0.589 RESID 128 (Q): CB 29.123 29.123 29.083 0.040 RESID 129 (L): N 125.901 125.901 116.131 9.770 RESID 129 (L): HA 4.393 4.393 4.018 0.375 RESID 129 (L): C 177.327 177.327 176.940 0.387 RESID 129 (L): CA 54.367 54.367 57.210 -2.843 RESID 129 (L): CB 43.272 43.272 40.817 2.455 RESID 130 (D): N 123.337 123.337 120.552 2.785 RESID 130 (D): HA 4.527 4.527 4.309 0.218 RESID 130 (D): C 177.425 177.425 178.285 -0.860 RESID 130 (D): CA 55.088 55.088 57.156 -2.068 RESID 130 (D): CB 41.968 41.968 39.950 2.018 RESID 131 (S): N 117.891 117.891 113.541 4.350 RESID 131 (S): HA 4.202 4.202 3.816 0.386 RESID 131 (S): C 174.632 174.632 174.397 0.235 RESID 131 (S): CA 60.465 60.465 60.578 -0.112 RESID 131 (S): CB 63.170 63.170 63.589 -0.419 RESID 132 (N): N 118.046 118.046 113.791 4.255 RESID 132 (N): HA 4.672 4.672 4.632 0.040 RESID 132 (N): C 174.753 174.753 175.114 -0.361 RESID 132 (N): CA 53.673 53.673 52.971 0.702 RESID 132 (N): CB 38.334 38.334 39.731 -1.397 RESID 133 (V): N 121.404 121.404 116.854 4.550 RESID 133 (V): HA 3.787 3.787 3.559 0.228 RESID 133 (V): C 174.893 174.893 174.259 0.634 RESID 133 (V): CA 62.549 62.549 63.923 -1.374 RESID 133 (V): CB 31.879 31.879 30.735 1.143 RESID 134 (T): N 123.751 123.751 117.425 6.326 RESID 134 (T): HA 4.231 4.231 4.528 -0.297 RESID 134 (T): C 173.798 173.798 173.614 0.184 RESID 134 (T): CA 60.795 60.795 62.191 -1.396 RESID 134 (T): CB 69.548 69.548 70.405 -0.857 RESID 135 (M): N 126.730 126.730 124.104 2.626 RESID 135 (M): HA 3.330 3.330 3.997 -0.667 RESID 135 (M): C 172.995 172.995 172.751 0.244 RESID 135 (M): CA 53.714 53.714 51.730 1.984 RESID 135 (M): CB 32.175 32.175 34.769 -2.594 RESID 136 (P): HA 4.071 4.071 3.819 0.252 RESID 136 (P): C 175.496 175.496 175.619 -0.123 RESID 136 (P): CA 61.536 61.536 62.931 -1.395 RESID 136 (P): CB 30.477 30.477 31.118 -0.641 RESID 137 (K): N 120.647 120.647 123.549 -2.902 RESID 137 (K): HA 4.252 4.252 3.500 0.752 RESID 137 (K): C 179.964 179.964 178.107 1.857 RESID 137 (K): CA 56.651 56.651 56.711 -0.060 RESID 137 (K): CB 32.293 32.293 32.779 -0.486 RESID 138 (S): N 118.929 118.929 114.882 4.047 RESID 138 (S): HA 4.170 4.170 4.463 -0.293 RESID 138 (S): C 175.171 175.171 175.825 -0.654 RESID 138 (S): CA 63.324 63.324 61.429 1.895 RESID 138 (S): CB 62.860 62.860 63.063 -0.203 RESID 139 (E): N 117.137 117.137 119.458 -2.321 RESID 139 (E): HA 4.372 4.372 4.234 0.138 RESID 139 (E): C 175.738 175.738 176.330 -0.592 RESID 139 (E): CA 57.543 57.543 57.940 -0.397 RESID 139 (E): CB 28.801 28.801 28.929 -0.128 RESID 140 (D): N 121.275 121.275 119.197 2.078 RESID 140 (D): HA 4.626 4.626 4.890 -0.264 RESID 140 (D): C 173.775 173.775 175.658 -1.883 RESID 140 (D): CA 52.445 52.445 52.979 -0.534 RESID 140 (D): CB 39.864 39.864 40.523 -0.659 RESID 141 (E): N 127.790 127.790 122.233 5.557 RESID 141 (E): HA 2.317 2.317 4.131 -1.814 RESID 141 (E): C 177.695 177.695 178.211 -0.516 RESID 141 (E): CA 59.241 59.241 60.077 -0.836 RESID 141 (E): CB 29.779 29.779 29.410 0.369 RESID 142 (E): N 116.405 116.405 120.111 -3.706 RESID 142 (E): HA 3.921 3.921 3.800 0.121 RESID 142 (E): C 179.454 179.454 179.129 0.325 RESID 142 (E): CA 58.891 58.891 58.901 -0.010 RESID 142 (E): CB 29.018 29.018 28.954 0.064 RESID 143 (G): N 108.715 108.715 107.264 1.451 RESID 143 (G): C 177.624 177.624 175.860 1.764 RESID 143 (G): CA 47.291 47.291 46.260 1.031 RESID 144 (W): N 123.257 123.257 123.908 -0.651 RESID 144 (W): HA 4.178 4.178 4.360 -0.182 RESID 144 (W): C 178.411 178.411 178.467 -0.056 RESID 144 (W): CA 61.970 61.970 59.425 2.545 RESID 144 (W): CB 30.110 30.110 29.415 0.695 RESID 145 (K): N 119.430 119.430 118.246 1.184 RESID 145 (K): HA 3.467 3.467 3.871 -0.404 RESID 145 (K): C 177.648 177.648 178.696 -1.048 RESID 145 (K): CA 61.396 61.396 60.152 1.244 RESID 145 (K): CB 32.320 32.320 32.206 0.113 RESID 146 (K): N 116.685 116.685 118.549 -1.864 RESID 146 (K): HA 3.753 3.753 3.996 -0.243 RESID 146 (K): C 179.491 179.491 178.236 1.255 RESID 146 (K): CA 59.467 59.467 58.855 0.612 RESID 146 (K): CB 32.554 32.554 32.075 0.479 RESID 147 (F): N 122.791 122.791 121.500 1.291 RESID 147 (F): HA 4.148 4.148 4.137 0.011 RESID 147 (F): C 175.416 175.416 178.196 -2.780 RESID 147 (F): CA 61.782 61.782 61.685 0.097 RESID 147 (F): CB 40.396 40.396 39.053 1.343 RESID 148 (C): N 113.276 113.276 118.965 -5.689 RESID 148 (C): HA 4.021 4.021 4.433 -0.412 RESID 148 (C): C 175.146 175.146 175.848 -0.702 RESID 148 (C): CA 62.265 62.265 61.883 0.382 RESID 148 (C): CB 27.880 27.880 28.300 -0.421 RESID 149 (L): N 112.756 112.756 119.910 -7.154 RESID 149 (L): HA 4.218 4.218 4.176 0.042 RESID 149 (L): C 177.534 177.534 175.977 1.557 RESID 149 (L): CA 54.252 54.252 54.066 0.186 RESID 149 (L): CB 41.974 41.974 40.488 1.486 RESID 150 (G): N 107.092 107.092 106.709 0.383 RESID 150 (G): C 173.375 173.375 174.103 -0.728 RESID 150 (G): CA 44.666 44.666 44.698 -0.032 RESID 151 (E): N 118.364 118.364 116.487 1.877 RESID 152 (K): HA 4.106 4.106 4.020 0.086 RESID 152 (K): C 178.231 178.231 178.533 -0.302 RESID 152 (K): CA 58.885 58.885 58.953 -0.068 RESID 152 (K): CB 32.213 32.213 31.880 0.333 RESID 153 (L): N 119.657 119.657 118.595 1.062 RESID 153 (L): HA 4.385 4.385 3.993 0.392 RESID 153 (L): C 178.463 178.463 178.376 0.087 RESID 153 (L): CA 56.188 56.188 57.321 -1.133 RESID 153 (L): CB 42.157 42.157 41.503 0.654 RESID 154 (C): N 116.158 116.158 117.004 -0.846 RESID 154 (C): HA 4.548 4.548 4.178 0.370 RESID 154 (C): C 174.526 174.526 176.342 -1.816 RESID 154 (C): CA 60.472 60.472 59.889 0.583 RESID 154 (C): CB 27.945 27.945 28.744 -0.799 RESID 155 (A): N 124.147 124.147 121.365 2.782 RESID 155 (A): HA 4.380 4.380 4.231 0.149 RESID 155 (A): C 177.391 177.391 176.604 0.787 RESID 155 (A): CA 52.727 52.727 52.371 0.356 RESID 155 (A): CB 19.354 19.354 19.282 0.072 RESID 156 (D): N 119.603 119.603 116.652 2.951 RESID 156 (D): HA 4.608 4.608 4.490 0.118 RESID 156 (D): C 176.796 176.796 175.733 1.063 RESID 156 (D): CA 54.630 54.630 55.968 -1.338 RESID 156 (D): CB 41.169 41.169 41.002 0.167 RESID 157 (G): N 109.205 109.205 110.481 -1.276 RESID 157 (G): C 173.865 173.865 172.909 0.956 RESID 157 (G): CA 45.414 45.414 45.475 -0.061 RESID 158 (A): N 123.588 123.588 125.724 -2.136 RESID 158 (A): HA 4.371 4.371 4.545 -0.174 RESID 158 (A): C 177.642 177.642 177.508 0.134 RESID 158 (A): CA 52.464 52.464 51.896 0.568 RESID 158 (A): CB 19.364 19.364 19.283 0.081 RESID 159 (V): N 118.925 118.925 119.251 -0.326 RESID 159 (V): HA 4.172 4.172 3.559 0.613 RESID 159 (V): C 176.331 176.331 177.118 -0.787 RESID 159 (V): CA 62.091 62.091 64.783 -2.692 RESID 159 (V): CB 32.935 32.935 31.994 0.941 RESID 160 (G): N 112.655 112.655 104.714 7.941 RESID 160 (G): C 171.620 171.620 172.823 -1.203 RESID 160 (G): CA 44.473 44.473 45.155 -0.682 RESID 161 (P): HA 4.422 4.422 4.426 -0.004 RESID 161 (P): C 176.808 176.808 175.782 1.026 RESID 161 (P): CA 63.101 63.101 63.669 -0.568 RESID 161 (P): CB 32.203 32.203 31.985 0.218 RESID 162 (A): N 124.348 124.348 119.238 5.110 RESID 162 (A): HA 4.380 4.380 4.566 -0.186 RESID 162 (A): C 178.026 178.026 175.969 2.057 RESID 162 (A): CA 52.450 52.450 52.362 0.088 RESID 162 (A): CB 19.240 19.240 21.215 -1.975 RESID 163 (T): N 113.128 113.128 117.810 -4.682 RESID 163 (T): HA 4.328 4.328 4.495 -0.167 RESID 163 (T): C 174.355 174.355 174.167 0.188 RESID 163 (T): CA 61.670 61.670 62.467 -0.797 RESID 163 (T): CB 69.971 69.971 72.242 -2.271 RESID 164 (N): N 120.319 120.319 119.799 0.520 RESID 164 (N): HA 4.697 4.697 4.365 0.332 RESID 164 (N): C 174.988 174.988 175.743 -0.755 RESID 164 (N): CA 53.427 53.427 54.485 -1.058 RESID 164 (N): CB 38.927 38.927 38.623 0.304 RESID 165 (E): N 120.868 120.868 119.506 1.362 RESID 165 (E): HA 4.289 4.289 4.309 -0.020 RESID 165 (E): C 176.177 176.177 175.428 0.749 RESID 165 (E): CA 56.577 56.577 56.727 -0.150 RESID 165 (E): CB 30.417 30.417 28.740 1.677 RESID 166 (S): N 117.833 117.833 115.875 1.958 RESID 166 (S): HA 4.740 4.740 4.748 -0.008 RESID 166 (S): C 172.694 172.694 172.670 0.024 RESID 166 (S): CA 56.198 56.198 56.364 -0.166 RESID 166 (S): CB 63.407 63.407 63.978 -0.571 RESID 167 (P): HA 4.429 4.429 4.291 0.138 RESID 167 (P): C 177.265 177.265 176.690 0.575 RESID 167 (P): CA 63.422 63.422 63.755 -0.333 RESID 167 (P): CB 32.082 32.082 32.126 -0.043 RESID 168 (G): N 108.837 108.837 105.732 3.105 RESID 168 (G): C 173.590 173.590 172.705 0.885 RESID 168 (G): CA 45.059 45.059 44.895 0.164 RESID 169 (I): N 119.691 119.691 120.309 -0.618 RESID 169 (I): HA 4.001 4.001 4.402 -0.401 RESID 169 (I): C 175.275 175.275 174.845 0.430 RESID 169 (I): CA 60.878 60.878 59.709 1.169 RESID 169 (I): CB 38.625 38.625 41.566 -2.941 RESID 170 (D): N 124.583 124.583 123.349 1.234 RESID 170 (D): HA 4.552 4.552 5.046 -0.494 RESID 170 (D): C 176.515 176.515 176.486 0.029 RESID 170 (D): CA 53.250 53.250 53.465 -0.215 RESID 170 (D): CB 40.985 40.985 41.712 -0.727 RESID 171 (Y): N 122.414 122.414 124.063 -1.649 RESID 171 (Y): HA 4.135 4.135 4.089 0.046 RESID 171 (Y): C 177.214 177.214 177.311 -0.097 RESID 171 (Y): CA 58.577 58.577 61.505 -2.929 RESID 171 (Y): CB 36.911 36.911 37.871 -0.960 RESID 172 (V): N 120.335 120.335 118.354 1.981 RESID 172 (V): HA 3.829 3.829 3.757 0.072 RESID 172 (V): CA 64.861 64.861 65.101 -0.240 RESID 172 (V): CB 31.768 31.768 31.440 0.328 RESID 173 (Q): N 118.304 118.304 115.442 2.862 RESID 173 (Q): HA 4.200 4.200 4.246 -0.046 RESID 173 (Q): CA 57.939 57.939 55.829 2.110 RESID 173 (Q): CB 29.689 29.689 28.465 1.224 RESID 174 (I): N 114.015 114.015 117.557 -3.542 RESID 174 (I): HA 4.394 4.394 4.495 -0.101 RESID 174 (I): C 175.688 175.688 176.326 -0.638 RESID 174 (I): CA 61.928 61.928 61.416 0.513 RESID 174 (I): CB 39.316 39.316 39.798 -0.482 RESID 175 (G): N 112.321 112.321 108.904 3.417 RESID 175 (G): C 172.615 172.615 174.132 -1.517 RESID 175 (G): CA 44.282 44.282 45.961 -1.679 RESID 176 (F): N 122.188 122.188 121.802 0.386 RESID 176 (F): HA 4.188 4.188 4.857 -0.669 RESID 176 (F): C 176.978 176.978 174.174 2.804 RESID 176 (F): CB 38.848 38.848 38.261 0.587 RESID 178 (P): C 174.133 174.133 175.747 -1.614 RESID 178 (P): CA 61.575 61.575 63.577 -2.002 RESID 178 (P): CB 25.894 25.894 32.211 -6.317 RESID 179 (L): N 123.609 123.609 121.989 1.620 RESID 179 (L): HA 3.950 3.950 4.736 -0.786 RESID 179 (L): C 178.367 178.367 178.082 0.285 RESID 179 (L): CA 54.063 54.063 53.102 0.961 RESID 179 (L): CB 40.990 40.990 45.703 -4.713 RESID 180 (L): N 128.572 128.572 120.522 8.050 RESID 180 (L): HA 3.828 3.828 4.004 -0.176 RESID 180 (L): CA 58.807 58.807 57.844 0.963 RESID 180 (L): CB 40.276 40.276 41.307 -1.031 RESID 181 (S): C 174.642 174.642 175.923 -1.281 RESID 181 (S): CA 60.987 60.987 60.746 0.241 RESID 181 (S): CB 61.741 61.741 61.660 0.081 RESID 182 (I): N 119.605 119.605 121.632 -2.027 RESID 182 (I): HA 4.149 4.149 3.768 0.381 RESID 182 (I): C 177.877 177.877 177.553 0.324 RESID 182 (I): CA 64.361 64.361 64.424 -0.063 RESID 182 (I): CB 39.646 39.646 38.170 1.476 RESID 183 (V): N 110.797 110.797 117.930 -7.133 RESID 183 (V): HA 4.243 4.243 3.791 0.452 RESID 183 (V): C 179.893 179.893 177.705 2.188 RESID 183 (V): CA 65.075 65.075 65.585 -0.510 RESID 183 (V): CB 30.986 30.986 30.575 0.411 RESID 184 (S): N 115.563 115.563 113.398 2.165 RESID 184 (S): HA 4.174 4.174 4.259 -0.085 RESID 184 (S): C 173.984 173.984 175.384 -1.400 RESID 184 (S): CA 62.253 62.253 60.224 2.030 RESID 184 (S): CB 63.338 63.338 63.115 0.223 RESID 185 (R): N 116.202 116.202 120.268 -4.066 RESID 185 (R): HA 4.243 4.243 4.279 -0.036 RESID 185 (R): C 176.021 176.021 176.708 -0.687 RESID 185 (R): CA 56.203 56.203 56.410 -0.207 RESID 185 (R): CB 31.515 31.515 30.951 0.564 RESID 186 (M): N 119.479 119.479 119.537 -0.058 RESID 186 (M): HA 4.416 4.416 4.392 0.024 RESID 186 (M): C 175.734 175.734 175.625 0.109 RESID 186 (M): CA 55.830 55.830 55.092 0.738 RESID 186 (M): CB 34.738 34.738 32.775 1.963 RESID 187 (N): N 123.186 123.186 120.803 2.383 RESID 187 (N): HA 4.750 4.750 4.589 0.161 RESID 187 (N): C 175.022 175.022 176.866 -1.844 RESID 187 (N): CA 51.625 51.625 53.058 -1.433 RESID 187 (N): CB 37.533 37.533 39.221 -1.688 RESID 188 (Q): N 117.929 117.929 121.832 -3.903 RESID 188 (Q): HA 3.893 3.893 4.019 -0.126 RESID 188 (Q): C 178.714 178.714 177.843 0.871 RESID 188 (Q): CA 59.063 59.063 59.076 -0.013 RESID 188 (Q): CB 28.347 28.347 28.168 0.179 RESID 189 (A): N 123.962 123.962 121.884 2.078 RESID 189 (A): HA 4.044 4.044 4.255 -0.211 RESID 189 (A): C 180.198 180.198 179.469 0.729 RESID 189 (A): CA 55.111 55.111 55.216 -0.105 RESID 189 (A): CB 17.659 17.659 17.864 -0.205 RESID 190 (T): N 117.279 117.279 115.932 1.347 RESID 190 (T): HA 3.710 3.710 3.953 -0.243 RESID 190 (T): C 174.750 174.750 176.469 -1.719 RESID 190 (T): CA 67.393 67.393 66.141 1.252 RESID 190 (T): CB 68.105 68.105 68.363 -0.258 RESID 191 (V): N 122.239 122.239 120.925 1.314 RESID 191 (V): HA 3.186 3.186 3.577 -0.391 RESID 191 (V): C 176.882 176.882 177.254 -0.372 RESID 191 (V): CA 67.527 67.527 66.188 1.339 RESID 191 (V): CB 32.123 32.123 31.767 0.356 RESID 192 (T): N 111.894 111.894 114.134 -2.240 RESID 192 (T): HA 3.459 3.459 4.018 -0.559 RESID 192 (T): C 175.666 175.666 177.144 -1.478 RESID 192 (T): CA 67.533 67.533 66.911 0.622 RESID 192 (T): CB 68.248 68.248 68.313 -0.065 RESID 193 (S): N 118.686 118.686 118.271 0.415 RESID 193 (S): HA 3.713 3.713 4.228 -0.515 RESID 193 (S): C 173.226 173.226 176.644 -3.418 RESID 193 (S): CA 62.746 62.746 61.509 1.237 RESID 193 (S): CB 68.162 68.162 62.061 6.101 RESID 194 (V): N 120.000 120.000 123.350 -3.350 RESID 194 (V): HA 2.900 2.900 3.816 -0.916 RESID 194 (V): C 177.845 177.845 177.198 0.647 RESID 194 (V): CA 66.958 66.958 65.162 1.796 RESID 194 (V): CB 30.114 30.114 31.190 -1.076 RESID 195 (L): N 120.329 120.329 119.599 0.730 RESID 195 (L): HA 3.821 3.821 4.048 -0.227 RESID 195 (L): C 178.974 178.974 178.142 0.832 RESID 195 (L): CA 58.551 58.551 57.258 1.293 RESID 195 (L): CB 41.636 41.636 41.704 -0.068 RESID 196 (E): N 122.806 122.806 119.017 3.789 RESID 196 (E): HA 4.399 4.399 3.981 0.418 RESID 196 (E): C 178.134 178.134 178.612 -0.478 RESID 196 (E): CA 59.992 59.992 59.457 0.535 RESID 196 (E): CB 28.155 28.155 29.538 -1.383 RESID 197 (Y): N 120.410 120.410 120.606 -0.196 RESID 197 (Y): HA 4.657 4.657 4.236 0.421 RESID 197 (Y): C 179.872 179.872 177.548 2.324 RESID 197 (Y): CA 57.821 57.821 61.439 -3.618 RESID 197 (Y): CB 36.786 36.786 38.585 -1.799 RESID 198 (L): N 117.434 117.434 117.664 -0.230 RESID 198 (L): HA 4.226 4.226 3.777 0.449 RESID 198 (L): C 179.537 179.537 179.147 0.390 RESID 198 (L): CA 57.633 57.633 57.666 -0.033 RESID 198 (L): CB 40.866 40.866 41.496 -0.630 RESID 199 (S): N 117.148 117.148 113.050 4.098 RESID 199 (S): HA 4.345 4.345 4.238 0.107 RESID 199 (S): C 177.663 177.663 177.027 0.636 RESID 199 (S): CA 62.939 62.939 61.202 1.737 RESID 199 (S): CB 62.782 62.782 63.042 -0.260 RESID 200 (N): N 122.493 122.493 121.835 0.658 RESID 200 (N): HA 4.533 4.533 4.401 0.132 RESID 200 (N): C 178.804 178.804 176.580 2.224 RESID 200 (N): CA 55.638 55.638 55.642 -0.004 RESID 200 (N): CB 36.952 36.952 37.957 -1.005 RESID 201 (W): N 122.614 122.614 121.267 1.347 RESID 201 (W): HA 4.282 4.282 4.152 0.130 RESID 201 (W): C 177.974 177.974 176.755 1.219 RESID 201 (W): CA 61.575 61.575 59.532 2.043 RESID 201 (W): CB 29.515 29.515 29.624 -0.109 RESID 202 (F): N 117.552 117.552 116.980 0.572 RESID 202 (F): HA 4.523 4.523 3.736 0.787 RESID 202 (F): C 176.984 176.984 175.714 1.270 RESID 202 (F): CA 55.453 55.453 60.729 -5.276 RESID 202 (F): CB 34.368 34.368 37.556 -3.188 RESID 203 (G): N 105.565 105.565 106.257 -0.692 RESID 203 (G): C 173.537 173.537 174.778 -1.241 RESID 203 (G): CA 46.927 46.927 45.518 1.409 RESID 204 (E): N 114.625 114.625 113.417 1.208 RESID 204 (E): HA 4.474 4.474 3.346 1.128 RESID 204 (E): C 175.819 175.819 174.912 0.907 RESID 204 (E): CA 55.343 55.343 58.449 -3.106 RESID 204 (E): CB 31.802 31.802 28.487 3.315 RESID 205 (R): N 120.645 120.645 119.868 0.777 RESID 205 (R): HA 4.474 4.474 4.658 -0.184 RESID 205 (R): C 173.825 173.825 174.901 -1.076 RESID 205 (R): CA 54.214 54.214 54.579 -0.365 RESID 205 (R): CB 32.010 32.010 31.685 0.325 RESID 206 (D): N 116.772 116.772 123.139 -6.367 RESID 206 (D): HA 4.815 4.815 4.764 0.051 RESID 206 (D): C 175.551 175.551 175.685 -0.134 RESID 206 (D): CA 52.886 52.886 53.371 -0.485 RESID 206 (D): CB 42.347 42.347 44.990 -2.643 RESID 207 (F): N 119.579 119.579 112.594 6.985 RESID 207 (F): HA 4.032 4.032 4.499 -0.467 RESID 207 (F): C 174.703 174.703 174.376 0.327 RESID 207 (F): CA 60.171 60.171 57.966 2.205 RESID 207 (F): CB 40.892 40.892 38.129 2.763 RESID 208 (T): N 116.552 116.552 119.883 -3.331 RESID 208 (T): HA 4.891 4.891 3.993 0.898 RESID 208 (T): C 173.413 173.413 174.784 -1.371 RESID 208 (T): CA 57.953 57.953 63.165 -5.212 RESID 208 (T): CB 70.342 70.342 68.636 1.706 RESID 209 (P): HA 4.251 4.251 4.547 -0.296 RESID 209 (P): C 177.241 177.241 178.213 -0.972 RESID 209 (P): CA 65.267 65.267 64.367 0.900 RESID 209 (P): CB 32.154 32.154 32.410 -0.256 RESID 210 (E): N 115.808 115.808 120.358 -4.550 RESID 210 (E): HA 3.852 3.852 4.143 -0.291 RESID 210 (E): C 179.293 179.293 178.756 0.537 RESID 210 (E): CA 61.174 61.174 58.997 2.177 RESID 210 (E): CB 28.343 28.343 28.925 -0.582 RESID 211 (L): N 117.946 117.946 120.884 -2.938 RESID 211 (L): HA 3.848 3.848 4.150 -0.302 RESID 211 (L): C 178.109 178.109 178.274 -0.165 RESID 211 (L): CA 57.588 57.588 56.999 0.589 RESID 211 (L): CB 41.805 41.805 41.712 0.093 RESID 212 (G): N 106.403 106.403 106.576 -0.173 RESID 212 (G): C 174.564 174.564 175.639 -1.075 RESID 212 (G): CA 48.868 48.868 47.142 1.726 RESID 213 (R): N 118.309 118.309 122.444 -4.135 RESID 213 (R): HA 2.890 2.890 4.203 -1.313 RESID 213 (R): C 179.327 179.327 178.367 0.960 RESID 213 (R): CA 59.772 59.772 59.062 0.709 RESID 213 (R): CB 29.460 29.460 30.243 -0.783 RESID 214 (W): N 118.741 118.741 120.564 -1.823 RESID 214 (W): HA 3.958 3.958 4.487 -0.529 RESID 214 (W): C 178.237 178.237 177.973 0.264 RESID 214 (W): CA 62.810 62.810 60.142 2.668 RESID 214 (W): CB 30.051 30.051 29.838 0.213 RESID 215 (L): N 117.952 117.952 121.175 -3.223 RESID 215 (L): HA 4.011 4.011 3.900 0.111 RESID 215 (L): C 178.146 178.146 178.174 -0.028 RESID 215 (L): CA 58.689 58.689 58.170 0.519 RESID 215 (L): CB 42.080 42.080 41.799 0.281 RESID 216 (Y): N 117.989 117.989 117.749 0.240 RESID 216 (Y): HA 3.802 3.802 4.050 -0.248 RESID 216 (Y): C 176.129 176.129 177.412 -1.283 RESID 216 (Y): CA 62.616 62.616 62.222 0.394 RESID 216 (Y): CB 40.457 40.457 37.640 2.817 RESID 217 (A): N 119.701 119.701 121.350 -1.649 RESID 217 (A): HA 3.903 3.903 3.904 -0.001 RESID 217 (A): C 179.065 179.065 179.020 0.045 RESID 217 (A): CA 55.265 55.265 54.364 0.901 RESID 217 (A): CB 20.303 20.303 17.680 2.623 RESID 218 (L): N 116.571 116.571 118.956 -2.385 RESID 218 (L): HA 4.018 4.018 3.802 0.216 RESID 218 (L): C 179.727 179.727 179.001 0.726 RESID 218 (L): CA 58.455 58.455 57.365 1.090 RESID 218 (L): CB 41.090 41.090 41.672 -0.582 RESID 219 (L): N 117.767 117.767 119.526 -1.759 RESID 219 (L): HA 4.033 4.033 3.991 0.042 RESID 219 (L): C 179.957 179.957 178.985 0.972 RESID 219 (L): CA 58.289 58.289 57.997 0.292 RESID 219 (L): CB 41.198 41.198 41.022 0.176 RESID 220 (A): N 120.157 120.157 119.413 0.744 RESID 220 (A): HA 3.634 3.634 4.092 -0.458 RESID 220 (A): C 177.257 177.257 177.769 -0.512 RESID 220 (A): CA 54.629 54.629 54.150 0.479 RESID 220 (A): CB 17.526 17.526 17.810 -0.284 RESID 221 (C): N 112.095 112.095 115.767 -3.672 RESID 221 (C): HA 4.215 4.215 4.399 -0.183 RESID 221 (C): C 175.443 175.443 174.636 0.807 RESID 221 (C): CA 60.730 60.730 58.840 1.889 RESID 221 (C): CB 29.176 29.176 28.142 1.034 RESID 222 (L): N 123.837 123.837 122.411 1.426 RESID 222 (L): HA 4.443 4.443 4.455 -0.012 RESID 222 (L): C 176.700 176.700 176.810 -0.110 RESID 222 (L): CA 55.541 55.541 54.974 0.567 RESID 222 (L): CB 43.127 43.127 41.956 1.171 RESID 223 (E): N 127.156 127.156 123.741 3.415 RESID 223 (E): HA 4.287 4.287 4.436 -0.149 RESID 223 (E): C 175.048 175.048 177.290 -2.242 RESID 223 (E): CA 56.599 56.599 55.805 0.794 RESID 223 (E): CB 30.868 30.868 30.453 0.415 RESID 224 (K): N 119.284 119.284 119.871 -0.587 RESID 224 (K): HA 4.442 4.442 4.359 0.083 RESID 224 (K): C 175.151 175.151 175.452 -0.301 RESID 224 (K): CA 54.211 54.211 57.252 -3.041 RESID 224 (K): CB 33.633 33.633 31.197 2.436 RESID 225 (P): HA 4.512 4.512 4.469 0.043 RESID 225 (P): C 175.713 175.713 176.387 -0.674 RESID 225 (P): CA 61.820 61.820 63.221 -1.401 RESID 225 (P): CB 34.313 34.313 32.203 2.110 RESID 226 (L): N 122.647 122.647 123.859 -1.212 RESID 226 (L): HA 4.365 4.365 4.710 -0.345 RESID 226 (L): C 178.558 178.558 176.924 1.634 RESID 226 (L): CA 55.079 55.079 53.949 1.131 RESID 226 (L): CB 42.583 42.583 43.168 -0.585 RESID 227 (L): N 125.533 125.533 125.248 0.285 RESID 227 (L): HA 4.563 4.563 4.576 -0.013 RESID 227 (L): C 176.406 176.406 177.273 -0.867 RESID 227 (L): CA 53.812 53.812 53.541 0.271 RESID 227 (L): CB 40.202 40.202 42.001 -1.799 RESID 228 (P): HA 4.295 4.295 4.228 0.067 RESID 228 (P): C 179.449 179.449 178.841 0.608 RESID 228 (P): CA 66.350 66.350 65.583 0.767 RESID 228 (P): CB 31.957 31.957 31.961 -0.004 RESID 229 (E): N 116.897 116.897 119.230 -2.333 RESID 229 (E): HA 4.121 4.121 4.153 -0.032 RESID 229 (E): C 178.771 178.771 178.372 0.399 RESID 229 (E): CA 59.886 59.886 59.589 0.297 RESID 229 (E): CB 28.516 28.516 28.965 -0.449 RESID 230 (A): N 121.490 121.490 121.923 -0.433 RESID 230 (A): HA 4.063 4.063 3.966 0.097 RESID 230 (A): C 178.464 178.464 179.502 -1.038 RESID 230 (A): CA 54.786 54.786 55.322 -0.536 RESID 230 (A): CB 19.294 19.294 18.188 1.106 RESID 231 (H): N 118.035 118.035 116.835 1.200 RESID 231 (H): HA 4.003 4.003 4.277 -0.274 RESID 231 (H): C 176.548 176.548 177.917 -1.369 RESID 231 (H): CA 60.035 60.035 59.586 0.449 RESID 231 (H): CB 30.636 30.636 29.911 0.725 RESID 232 (S): N 111.430 111.430 115.417 -3.987 RESID 232 (S): HA 4.055 4.055 4.220 -0.165 RESID 232 (S): C 177.604 177.604 176.761 0.843 RESID 232 (S): CA 61.562 61.562 61.297 0.265 RESID 232 (S): CB 62.659 62.659 62.898 -0.239 RESID 233 (L): N 121.487 121.487 120.868 0.619 RESID 233 (L): HA 4.124 4.124 3.985 0.139 RESID 233 (L): C 179.954 179.954 178.772 1.182 RESID 233 (L): CA 57.882 57.882 57.967 -0.085 RESID 233 (L): CB 42.690 42.690 41.893 0.797 RESID 234 (I): N 113.730 113.730 115.937 -2.207 RESID 234 (I): HA 4.022 4.022 3.482 0.540 RESID 234 (I): C 177.628 177.628 177.787 -0.159 RESID 234 (I): CA 65.837 65.837 64.380 1.456 RESID 234 (I): CB 36.769 36.769 37.026 -0.257 RESID 235 (R): N 121.994 121.994 119.027 2.967 RESID 235 (R): HA 3.812 3.812 3.918 -0.106 RESID 235 (R): C 178.236 178.236 179.031 -0.795 RESID 235 (R): CA 60.358 60.358 58.960 1.398 RESID 236 (Q): N 119.391 119.391 118.561 0.830 RESID 236 (Q): HA 4.035 4.035 4.064 -0.029 RESID 236 (Q): C 178.759 178.759 178.510 0.249 RESID 236 (Q): CA 58.802 58.802 58.730 0.072 RESID 236 (Q): CB 28.119 28.119 28.581 -0.462 RESID 237 (L): N 121.178 121.178 116.285 4.893 RESID 237 (L): HA 4.347 4.347 4.188 0.159 RESID 237 (L): C 179.032 179.032 178.448 0.584 RESID 237 (L): CA 58.030 58.030 57.660 0.369 RESID 237 (L): CB 42.065 42.065 40.629 1.436 RESID 238 (A): N 121.754 121.754 121.041 0.713 RESID 238 (A): HA 3.951 3.951 4.028 -0.077 RESID 238 (A): C 179.520 179.520 179.289 0.231 RESID 238 (A): CA 55.894 55.894 54.885 1.009 RESID 238 (A): CB 18.162 18.162 18.389 -0.227 RESID 239 (R): N 118.120 118.120 115.649 2.471 RESID 239 (R): HA 4.010 4.010 4.079 -0.069 RESID 239 (R): C 179.055 179.055 178.517 0.538 RESID 239 (R): CA 59.883 59.883 58.630 1.253 RESID 239 (R): CB 29.546 29.546 29.880 -0.334 RESID 240 (R): N 121.372 121.372 119.661 1.711 RESID 240 (R): C 178.491 178.491 178.138 0.353 RESID 240 (R): CA 57.808 57.808 58.348 -0.540 RESID 241 (C): N 116.184 116.184 117.001 -0.817 RESID 241 (C): HA 4.178 4.178 4.281 -0.103 RESID 241 (C): C 176.551 176.551 177.261 -0.710 RESID 241 (C): CA 64.845 64.845 63.146 1.699 RESID 241 (C): CB 27.364 27.364 26.341 1.023 RESID 242 (S): N 114.697 114.697 114.998 -0.301 RESID 242 (S): HA 3.986 3.986 4.256 -0.270 RESID 242 (S): CA 62.000 62.000 61.596 0.404 RESID 242 (S): CB 62.769 62.769 62.750 0.019 RESID 243 (E): N 122.380 122.380 122.072 0.308 RESID 243 (E): HA 4.023 4.023 4.097 -0.074 RESID 243 (E): C 179.484 179.484 178.681 0.803 RESID 243 (E): CA 59.394 59.394 58.942 0.452 RESID 243 (E): CB 30.009 30.009 29.162 0.848 RESID 244 (V): N 118.336 118.336 120.054 -1.718 RESID 244 (V): HA 3.723 3.723 3.741 -0.018 RESID 244 (V): C 178.304 178.304 177.751 0.553 RESID 244 (V): CA 65.967 65.967 65.174 0.793 RESID 244 (V): CB 31.601 31.601 31.787 -0.186 RESID 245 (R): N 120.212 120.212 119.855 0.357 RESID 245 (R): HA 3.728 3.728 4.003 -0.275 RESID 245 (R): C 177.255 177.255 178.963 -1.708 RESID 245 (R): CA 59.586 59.586 58.934 0.652 RESID 245 (R): CB 30.794 30.794 29.722 1.072 RESID 246 (L): N 116.383 116.383 117.344 -0.961 RESID 246 (L): HA 4.189 4.189 4.018 0.171 RESID 246 (L): C 178.279 178.279 178.006 0.273 RESID 246 (L): CA 56.764 56.764 56.843 -0.079 RESID 246 (L): CB 42.330 42.330 41.894 0.437 RESID 247 (L): N 117.433 117.433 117.259 0.174 RESID 247 (L): HA 4.339 4.339 4.167 0.172 RESID 247 (L): C 177.930 177.930 177.508 0.422 RESID 247 (L): CA 55.024 55.024 55.887 -0.863 RESID 247 (L): CB 42.254 42.254 42.026 0.228 RESID 248 (V): N 118.009 118.009 120.375 -2.366 RESID 248 (V): HA 4.007 4.007 3.864 0.143 RESID 248 (V): C 176.093 176.093 176.203 -0.110 RESID 248 (V): CA 62.753 62.753 63.560 -0.808 RESID 248 (V): CB 32.142 32.142 32.366 -0.224 RESID 249 (D): N 123.889 123.889 124.290 -0.401 RESID 249 (D): HA 4.639 4.639 4.645 -0.006 RESID 249 (D): C 176.171 176.171 175.893 0.278 RESID 249 (D): CA 55.031 55.031 54.928 0.103 RESID 249 (D): CB 42.089 42.089 41.339 0.750 RESID 250 (S): N 113.509 113.509 114.733 -1.224 RESID 250 (S): HA 4.592 4.592 4.567 0.025 RESID 250 (S): C 174.673 174.673 174.817 -0.144 RESID 250 (S): CA 57.626 57.626 57.253 0.373 RESID 250 (S): CB 64.536 64.536 64.732 -0.196 RESID 251 (K): N 123.089 123.089 126.437 -3.348 RESID 251 (K): HA 4.065 4.065 4.096 -0.031 RESID 251 (K): C 175.837 175.837 176.534 -0.697 RESID 251 (K): CA 57.490 57.490 58.783 -1.293 RESID 251 (K): CB 32.100 32.100 32.297 -0.197 RESID 252 (D): N 117.431 117.431 113.605 3.826 RESID 252 (D): HA 4.624 4.624 4.530 0.094 RESID 252 (D): C 175.468 175.468 176.399 -0.931 RESID 252 (D): CA 54.110 54.110 54.427 -0.317 RESID 252 (D): CB 41.098 41.098 40.280 0.818 RESID 253 (D): N 122.247 122.247 120.824 1.423 RESID 253 (D): HA 4.452 4.452 4.173 0.279 RESID 253 (D): CA 55.120 55.120 56.597 -1.477 RESID 253 (D): CB 43.601 43.601 41.005 2.596 RESID 254 (E): N 126.031 126.031 116.454 9.577 RESID 254 (E): CA 58.628 58.628 57.478 1.150 RESID 254 (E): CB 29.695 29.695 29.787 -0.092 RESID 255 (R): N 119.113 119.113 119.452 -0.339 RESID 255 (R): HA 4.187 4.187 4.511 -0.324 RESID 255 (R): C 177.334 177.334 177.569 -0.235 RESID 255 (R): CA 58.540 58.540 58.248 0.292 RESID 256 (V): N 116.595 116.595 121.659 -5.064 RESID 256 (V): HA 3.325 3.325 3.746 -0.421 RESID 256 (V): CA 69.497 69.497 68.793 0.703 RESID 256 (V): CB 29.501 29.501 29.847 -0.346 RESID 257 (P): HA 3.578 3.578 4.204 -0.626 RESID 257 (P): C 177.704 177.704 178.369 -0.665 RESID 257 (P): CA 66.171 66.171 66.407 -0.236 RESID 257 (P): CB 31.669 31.669 30.740 0.929 RESID 258 (A): N 117.252 117.252 120.385 -3.133 RESID 258 (A): HA 3.950 3.950 4.165 -0.215 RESID 258 (A): C 179.046 179.046 180.377 -1.331 RESID 258 (A): CA 55.122 55.122 54.938 0.184 RESID 258 (A): CB 21.015 21.015 18.235 2.780 RESID 259 (L): N 117.741 117.741 119.345 -1.604 RESID 259 (L): HA 3.759 3.759 3.915 -0.156 RESID 259 (L): C 178.676 178.676 178.942 -0.266 RESID 259 (L): CA 58.027 58.027 58.162 -0.135 RESID 259 (L): CB 41.256 41.256 41.852 -0.596 RESID 260 (N): N 116.085 116.085 117.470 -1.385 RESID 260 (N): HA 4.182 4.182 4.314 -0.132 RESID 260 (N): C 178.872 178.872 177.815 1.057 RESID 260 (N): CA 55.750 55.750 56.567 -0.817 RESID 260 (N): CB 37.615 37.615 38.804 -1.189 RESID 261 (L): N 122.547 122.547 119.594 2.953 RESID 261 (L): HA 4.163 4.163 4.105 0.058 RESID 261 (L): C 176.074 176.074 178.432 -2.358 RESID 261 (L): CA 54.422 54.422 57.389 -2.967 RESID 261 (L): CB 41.084 41.084 41.751 -0.667 RESID 262 (L): N 118.924 118.924 119.588 -0.664 RESID 262 (L): HA 3.913 3.913 4.094 -0.181 RESID 262 (L): C 178.947 178.947 178.491 0.456 RESID 262 (L): CA 58.994 58.994 57.289 1.705 RESID 262 (L): CB 42.038 42.038 41.218 0.820 RESID 263 (I): N 117.776 117.776 119.124 -1.348 RESID 263 (I): HA 3.429 3.429 3.782 -0.353 RESID 263 (I): C 178.496 178.496 178.181 0.315 RESID 263 (I): CA 66.981 66.981 62.744 4.237 RESID 263 (I): CB 39.130 39.130 36.170 2.960 RESID 264 (C): N 121.278 121.278 119.100 2.178 RESID 264 (C): HA 4.395 4.395 4.025 0.370 RESID 264 (C): C 176.124 176.124 176.983 -0.859 RESID 264 (C): CA 61.571 61.571 63.747 -2.176 RESID 264 (C): CB 25.955 25.955 27.520 -1.565 RESID 265 (L): N 118.506 118.506 121.026 -2.520 RESID 265 (L): HA 3.963 3.963 3.902 0.061 RESID 265 (L): C 180.274 180.274 178.717 1.557 RESID 265 (L): CA 58.427 58.427 58.115 0.312 RESID 265 (L): CB 40.785 40.785 41.934 -1.149 RESID 266 (V): N 118.351 118.351 118.325 0.026 RESID 266 (V): HA 3.813 3.813 3.725 0.088 RESID 266 (V): CA 68.205 68.205 67.038 1.167 RESID 266 (V): CB 32.256 32.256 30.890 1.366 RESID 267 (S): N 112.360 112.360 114.341 -1.981 RESID 267 (S): HA 4.051 4.051 4.354 -0.303 RESID 267 (S): C 175.589 175.589 176.075 -0.486 RESID 267 (S): CA 60.618 60.618 61.133 -0.515 RESID 267 (S): CB 63.778 63.778 63.257 0.521 RESID 268 (R): N 116.867 116.867 119.735 -2.868 RESID 268 (R): HA 4.580 4.580 4.288 0.292 RESID 268 (R): C 177.681 177.681 178.037 -0.356 RESID 268 (R): CA 56.455 56.455 58.327 -1.872 RESID 268 (R): CB 31.050 31.050 30.647 0.403 RESID 269 (Y): N 119.113 119.113 121.282 -2.169 RESID 269 (Y): HA 4.297 4.297 4.090 0.207 RESID 269 (Y): C 175.992 175.992 176.910 -0.918 RESID 269 (Y): CA 61.927 61.927 61.506 0.421 RESID 269 (Y): CB 39.007 39.007 38.554 0.453 RESID 270 (F): N 113.253 113.253 114.090 -0.837 RESID 270 (F): HA 4.473 4.473 4.473 0.000 RESID 270 (F): C 175.642 175.642 175.622 0.020 RESID 270 (F): CA 59.203 59.203 59.824 -0.621 RESID 270 (F): CB 38.372 38.372 39.724 -1.351 RESID 271 (D): N 112.615 112.615 115.684 -3.069 RESID 271 (D): HA 4.346 4.346 4.436 -0.090 RESID 271 (D): C 175.421 175.421 175.776 -0.355 RESID 271 (D): CA 56.329 56.329 55.600 0.729 RESID 271 (D): CB 39.489 39.489 40.186 -0.697 RESID 272 (Q): N 118.604 118.604 119.699 -1.095 RESID 272 (Q): HA 4.756 4.756 4.254 0.502 RESID 272 (Q): C 176.580 176.580 176.871 -0.291 RESID 272 (Q): CA 52.056 52.056 55.810 -3.754 RESID 272 (Q): CB 26.224 26.224 27.907 -1.683 RESID 273 (R): N 120.769 120.769 125.396 -4.627 RESID 273 (R): HA 3.877 3.877 4.191 -0.314 RESID 273 (R): C 177.294 177.294 177.346 -0.052 RESID 273 (R): CA 59.150 59.150 57.519 1.631 RESID 273 (R): CB 30.249 30.249 29.563 0.686 RESID 274 (D): N 116.531 116.531 120.429 -3.898 RESID 274 (D): HA 4.394 4.394 4.466 -0.072 RESID 274 (D): C 176.287 176.287 176.994 -0.707 RESID 274 (D): CA 55.013 55.013 57.052 -2.039 RESID 274 (D): CB 38.743 38.743 40.282 -1.540 RESID 275 (L): N 119.449 119.449 117.924 1.525 RESID 275 (L): HA 4.422 4.422 4.458 -0.036 RESID 275 (L): C 175.775 175.775 176.929 -1.154 RESID 275 (L): CA 53.986 53.986 53.700 0.286 RESID 275 (L): CB 41.189 41.189 42.335 -1.146 RESID 276 (A): N 120.138 120.138 122.189 -2.051 RESID 276 (A): HA 4.193 4.193 4.101 0.092 RESID 276 (A): C 178.151 178.151 177.523 0.628 RESID 276 (A): CA 52.193 52.193 54.139 -1.946 RESID 276 (A): CB 19.789 19.789 19.338 0.451 RESID 277 (D): N 120.481 120.481 117.765 2.716 RESID 277 (D): HA 4.675 4.675 4.302 0.373 RESID 277 (D): C 175.832 175.832 175.123 0.709 RESID 277 (D): CA 54.497 54.497 54.671 -0.174 RESID 277 (D): CB 41.128 41.128 39.569 1.558 RESID 278 (E): N 125.411 125.411 117.820 7.591 RESID 278 (E): HA 4.724 4.724 4.341 0.383 RESID 278 (E): C 174.468 174.468 175.870 -1.402 RESID 278 (E): CA 53.412 53.412 55.560 -2.148 RESID 278 (E): CB 30.265 30.265 29.272 0.993 RESID 279 (P): HA 4.401 4.401 4.333 0.068 RESID 279 (P): C 176.774 176.774 177.181 -0.407 RESID 279 (P): CA 63.222 63.222 64.400 -1.178 RESID 279 (P): CB 32.237 32.237 32.108 0.129 RESID 280 (S): N 115.767 115.767 109.399 6.368 RESID 280 (S): HA 4.400 4.400 4.472 -0.072 RESID 280 (S): C 174.367 174.367 173.464 0.903 RESID 280 (S): CA 58.311 58.311 58.862 -0.551 RESID 280 (S): CB 63.731 63.731 63.354 0.377 RESID 281 (L): N 123.948 123.948 115.251 8.697 RESID 281 (L): HA 4.376 4.376 4.786 -0.410 RESID 281 (L): C 176.913 176.913 175.441 1.472 RESID 281 (L): CA 55.022 55.022 55.302 -0.280 RESID 281 (L): CB 42.499 42.499 43.331 -0.832 RESID 282 (E): N 121.552 121.552 117.329 4.223 RESID 282 (E): HA 4.247 4.247 4.375 -0.128 RESID 282 (E): C 174.914 174.914 176.080 -1.166 RESID 282 (E): CA 56.369 56.369 56.298 0.071 RESID 282 (E): CB 30.657 30.657 30.764 -0.107 N HA C CA CB H RESID 97 (S): -0.904 -0.009 -0.540 -2.083 -0.105 ----- RESID 98 (P): ----- 0.074 1.471 -0.628 2.599 ----- RESID 99 (T): -1.674 0.146 0.125 0.385 2.402 ----- RESID 100 (L): 0.795 -0.075 0.429 0.346 -0.064 ----- RESID 101 (Q): 1.593 -0.230 -0.686 1.526 0.019 ----- RESID 102 (W): 0.628 -0.195 0.620 0.998 -0.138 ----- RESID 103 (Q): 0.325 0.022 -0.702 0.991 -0.577 ----- RESID 104 (Q): -1.263 -0.052 1.765 -0.123 -0.273 ----- RESID 105 (Q): 2.206 0.238 0.864 0.174 0.460 ----- RESID 106 (Q): -2.293 -0.166 2.053 -1.252 -2.593 ----- RESID 107 (V): 1.580 -0.282 -0.485 2.500 0.381 ----- RESID 108 (A): 2.110 0.238 1.427 0.066 -0.311 ----- RESID 109 (Q): -0.681 0.058 0.564 -0.378 -0.252 ----- RESID 110 (F): 1.532 0.245 -0.142 -0.671 0.882 ----- RESID 111 (S): -0.220 -0.414 0.751 0.469 -0.366 ----- RESID 112 (T): -1.265 -0.374 -0.399 0.713 -0.360 ----- RESID 113 (V): 3.844 -0.279 0.116 0.981 1.022 ----- RESID 114 (R): -0.036 -0.285 0.612 0.436 0.647 ----- RESID 115 (Q): 1.738 0.103 0.770 0.181 -0.045 ----- RESID 116 (N): 1.126 0.068 0.810 0.425 -0.623 ----- RESID 117 (V): 4.465 0.050 2.409 1.079 -0.153 ----- RESID 118 (N): 0.024 0.024 0.360 0.985 0.338 ----- RESID 119 (K): -0.655 0.095 0.188 -0.326 0.483 ----- RESID 120 (H): -1.038 0.443 -1.294 0.453 2.482 ----- RESID 121 (R): 1.296 0.099 -0.206 0.949 0.085 ----- RESID 122 (S): -1.189 -0.208 0.146 0.674 -0.160 ----- RESID 123 (H): 0.669 -0.256 0.213 0.171 -0.058 ----- RESID 124 (W): -0.048 0.403 0.088 1.300 0.421 ----- RESID 125 (K): -0.288 -0.037 -1.194 0.129 0.091 ----- RESID 126 (S): -2.202 -0.065 0.591 0.474 0.886 ----- RESID 127 (Q): 2.124 -0.532 0.067 0.354 -2.846 ----- RESID 128 (Q): 2.632 -0.214 -1.697 0.589 0.040 ----- RESID 129 (L): 9.770 0.375 0.387 -2.843 2.455 ----- RESID 130 (D): 2.785 0.218 -0.860 -2.068 2.018 ----- RESID 131 (S): 4.350 0.386 0.235 -0.112 -0.419 ----- RESID 132 (N): 4.255 0.040 -0.361 0.702 -1.397 ----- RESID 133 (V): 4.550 0.228 0.634 -1.374 1.143 ----- RESID 134 (T): 6.326 -0.297 0.184 -1.396 -0.857 ----- RESID 135 (M): 2.626 -0.667 0.244 1.984 -2.594 ----- RESID 136 (P): ----- 0.252 -0.123 -1.395 -0.641 ----- RESID 137 (K): -2.902 0.752 1.857 -0.060 -0.486 ----- RESID 138 (S): 4.047 -0.293 -0.654 1.895 -0.203 ----- RESID 139 (E): -2.321 0.138 -0.592 -0.397 -0.128 ----- RESID 140 (D): 2.078 -0.264 -1.883 -0.534 -0.659 ----- RESID 141 (E): 5.557 -1.814 -0.516 -0.836 0.369 ----- RESID 142 (E): -3.706 0.121 0.325 -0.010 0.064 ----- RESID 143 (G): 1.451 ----- 1.764 1.031 ----- ----- RESID 144 (W): -0.651 -0.182 -0.056 2.545 0.695 ----- RESID 145 (K): 1.184 -0.404 -1.048 1.244 0.113 ----- RESID 146 (K): -1.864 -0.243 1.255 0.612 0.479 ----- RESID 147 (F): 1.291 0.011 -2.780 0.097 1.343 ----- RESID 148 (C): -5.689 -0.412 -0.702 0.382 -0.421 ----- RESID 149 (L): -7.154 0.042 1.557 0.186 1.486 ----- RESID 150 (G): 0.383 ----- -0.728 -0.032 ----- ----- RESID 151 (E): 1.877 ----- ----- ----- ----- ----- RESID 152 (K): ----- 0.086 -0.302 -0.068 0.333 ----- RESID 153 (L): 1.062 0.392 0.087 -1.133 0.654 ----- RESID 154 (C): -0.846 0.370 -1.816 0.583 -0.799 ----- RESID 155 (A): 2.782 0.149 0.787 0.356 0.072 ----- RESID 156 (D): 2.951 0.118 1.063 -1.338 0.167 ----- RESID 157 (G): -1.276 ----- 0.956 -0.061 ----- ----- RESID 158 (A): -2.136 -0.174 0.134 0.568 0.081 ----- RESID 159 (V): -0.326 0.613 -0.787 -2.692 0.941 ----- RESID 160 (G): 7.941 ----- -1.203 -0.682 ----- ----- RESID 161 (P): ----- -0.004 1.026 -0.568 0.218 ----- RESID 162 (A): 5.110 -0.186 2.057 0.088 -1.975 ----- RESID 163 (T): -4.682 -0.167 0.188 -0.797 -2.271 ----- RESID 164 (N): 0.520 0.332 -0.755 -1.058 0.304 ----- RESID 165 (E): 1.362 -0.020 0.749 -0.150 1.677 ----- RESID 166 (S): 1.958 -0.008 0.024 -0.166 -0.571 ----- RESID 167 (P): ----- 0.138 0.575 -0.333 -0.043 ----- RESID 168 (G): 3.105 ----- 0.885 0.164 ----- ----- RESID 169 (I): -0.618 -0.401 0.430 1.169 -2.941 ----- RESID 170 (D): 1.234 -0.494 0.029 -0.215 -0.727 ----- RESID 171 (Y): -1.649 0.046 -0.097 -2.929 -0.960 ----- RESID 172 (V): 1.981 0.072 ----- -0.240 0.328 ----- RESID 173 (Q): 2.862 -0.046 ----- 2.110 1.224 ----- RESID 174 (I): -3.542 -0.101 -0.638 0.513 -0.482 ----- RESID 175 (G): 3.417 ----- -1.517 -1.679 ----- ----- RESID 176 (F): 0.386 -0.669 2.804 ----- 0.587 ----- RESID 178 (P): ----- ----- -1.614 -2.002 -6.317 ----- RESID 179 (L): 1.620 -0.786 0.285 0.961 -4.713 ----- RESID 180 (L): 8.050 -0.176 ----- 0.963 -1.031 ----- RESID 181 (S): ----- ----- -1.281 0.241 0.081 ----- RESID 182 (I): -2.027 0.381 0.324 -0.063 1.476 ----- RESID 183 (V): -7.133 0.452 2.188 -0.510 0.411 ----- RESID 184 (S): 2.165 -0.085 -1.400 2.030 0.223 ----- RESID 185 (R): -4.066 -0.036 -0.687 -0.207 0.564 ----- RESID 186 (M): -0.058 0.024 0.109 0.738 1.963 ----- RESID 187 (N): 2.383 0.161 -1.844 -1.433 -1.688 ----- RESID 188 (Q): -3.903 -0.126 0.871 -0.013 0.179 ----- RESID 189 (A): 2.078 -0.211 0.729 -0.105 -0.205 ----- RESID 190 (T): 1.347 -0.243 -1.719 1.252 -0.258 ----- RESID 191 (V): 1.314 -0.391 -0.372 1.339 0.356 ----- RESID 192 (T): -2.240 -0.559 -1.478 0.622 -0.065 ----- RESID 193 (S): 0.415 -0.515 -3.418 1.237 6.101 ----- RESID 194 (V): -3.350 -0.916 0.647 1.796 -1.076 ----- RESID 195 (L): 0.730 -0.227 0.832 1.293 -0.068 ----- RESID 196 (E): 3.789 0.418 -0.478 0.535 -1.383 ----- RESID 197 (Y): -0.196 0.421 2.324 -3.618 -1.799 ----- RESID 198 (L): -0.230 0.449 0.390 -0.033 -0.630 ----- RESID 199 (S): 4.098 0.107 0.636 1.737 -0.260 ----- RESID 200 (N): 0.658 0.132 2.224 -0.004 -1.005 ----- RESID 201 (W): 1.347 0.130 1.219 2.043 -0.109 ----- RESID 202 (F): 0.572 0.787 1.270 -5.276 -3.188 ----- RESID 203 (G): -0.692 ----- -1.241 1.409 ----- ----- RESID 204 (E): 1.208 1.128 0.907 -3.106 3.315 ----- RESID 205 (R): 0.777 -0.184 -1.076 -0.365 0.325 ----- RESID 206 (D): -6.367 0.051 -0.134 -0.485 -2.643 ----- RESID 207 (F): 6.985 -0.467 0.327 2.205 2.763 ----- RESID 208 (T): -3.331 0.898 -1.371 -5.212 1.706 ----- RESID 209 (P): ----- -0.296 -0.972 0.900 -0.256 ----- RESID 210 (E): -4.550 -0.291 0.537 2.177 -0.582 ----- RESID 211 (L): -2.938 -0.302 -0.165 0.589 0.093 ----- RESID 212 (G): -0.173 ----- -1.075 1.726 ----- ----- RESID 213 (R): -4.135 -1.313 0.960 0.709 -0.783 ----- RESID 214 (W): -1.823 -0.529 0.264 2.668 0.213 ----- RESID 215 (L): -3.223 0.111 -0.028 0.519 0.281 ----- RESID 216 (Y): 0.240 -0.248 -1.283 0.394 2.817 ----- RESID 217 (A): -1.649 -0.001 0.045 0.901 2.623 ----- RESID 218 (L): -2.385 0.216 0.726 1.090 -0.582 ----- RESID 219 (L): -1.759 0.042 0.972 0.292 0.176 ----- RESID 220 (A): 0.744 -0.458 -0.512 0.479 -0.284 ----- RESID 221 (C): -3.672 -0.183 0.807 1.889 1.034 ----- RESID 222 (L): 1.426 -0.012 -0.110 0.567 1.171 ----- RESID 223 (E): 3.415 -0.149 -2.242 0.794 0.415 ----- RESID 224 (K): -0.587 0.083 -0.301 -3.041 2.436 ----- RESID 225 (P): ----- 0.043 -0.674 -1.401 2.110 ----- RESID 226 (L): -1.212 -0.345 1.634 1.131 -0.585 ----- RESID 227 (L): 0.285 -0.013 -0.867 0.271 -1.799 ----- RESID 228 (P): ----- 0.067 0.608 0.767 -0.004 ----- RESID 229 (E): -2.333 -0.032 0.399 0.297 -0.449 ----- RESID 230 (A): -0.433 0.097 -1.038 -0.536 1.106 ----- RESID 231 (H): 1.200 -0.274 -1.369 0.449 0.725 ----- RESID 232 (S): -3.987 -0.165 0.843 0.265 -0.239 ----- RESID 233 (L): 0.619 0.139 1.182 -0.085 0.797 ----- RESID 234 (I): -2.207 0.540 -0.159 1.456 -0.257 ----- RESID 235 (R): 2.967 -0.106 -0.795 1.398 ----- ----- RESID 236 (Q): 0.830 -0.029 0.249 0.072 -0.462 ----- RESID 237 (L): 4.893 0.159 0.584 0.369 1.436 ----- RESID 238 (A): 0.713 -0.077 0.231 1.009 -0.227 ----- RESID 239 (R): 2.471 -0.069 0.538 1.253 -0.334 ----- RESID 240 (R): 1.711 ----- 0.353 -0.540 ----- ----- RESID 241 (C): -0.817 -0.103 -0.710 1.699 1.023 ----- RESID 242 (S): -0.301 -0.270 ----- 0.404 0.019 ----- RESID 243 (E): 0.308 -0.074 0.803 0.452 0.848 ----- RESID 244 (V): -1.718 -0.018 0.553 0.793 -0.186 ----- RESID 245 (R): 0.357 -0.275 -1.708 0.652 1.072 ----- RESID 246 (L): -0.961 0.171 0.273 -0.079 0.437 ----- RESID 247 (L): 0.174 0.172 0.422 -0.863 0.228 ----- RESID 248 (V): -2.366 0.143 -0.110 -0.808 -0.224 ----- RESID 249 (D): -0.401 -0.006 0.278 0.103 0.750 ----- RESID 250 (S): -1.224 0.025 -0.144 0.373 -0.196 ----- RESID 251 (K): -3.348 -0.031 -0.697 -1.293 -0.197 ----- RESID 252 (D): 3.826 0.094 -0.931 -0.317 0.818 ----- RESID 253 (D): 1.423 0.279 ----- -1.477 2.596 ----- RESID 254 (E): 9.577 ----- ----- 1.150 -0.092 ----- RESID 255 (R): -0.339 -0.324 -0.235 0.292 ----- ----- RESID 256 (V): -5.064 -0.421 ----- 0.703 -0.346 ----- RESID 257 (P): ----- -0.626 -0.665 -0.236 0.929 ----- RESID 258 (A): -3.133 -0.215 -1.331 0.184 2.780 ----- RESID 259 (L): -1.604 -0.156 -0.266 -0.135 -0.596 ----- RESID 260 (N): -1.385 -0.132 1.057 -0.817 -1.189 ----- RESID 261 (L): 2.953 0.058 -2.358 -2.967 -0.667 ----- RESID 262 (L): -0.664 -0.181 0.456 1.705 0.820 ----- RESID 263 (I): -1.348 -0.353 0.315 4.237 2.960 ----- RESID 264 (C): 2.178 0.370 -0.859 -2.176 -1.565 ----- RESID 265 (L): -2.520 0.061 1.557 0.312 -1.149 ----- RESID 266 (V): 0.026 0.088 ----- 1.167 1.366 ----- RESID 267 (S): -1.981 -0.303 -0.486 -0.515 0.521 ----- RESID 268 (R): -2.868 0.292 -0.356 -1.872 0.403 ----- RESID 269 (Y): -2.169 0.207 -0.918 0.421 0.453 ----- RESID 270 (F): -0.837 0.000 0.020 -0.621 -1.351 ----- RESID 271 (D): -3.069 -0.090 -0.355 0.729 -0.697 ----- RESID 272 (Q): -1.095 0.502 -0.291 -3.754 -1.683 ----- RESID 273 (R): -4.627 -0.314 -0.052 1.631 0.686 ----- RESID 274 (D): -3.898 -0.072 -0.707 -2.039 -1.540 ----- RESID 275 (L): 1.525 -0.036 -1.154 0.286 -1.146 ----- RESID 276 (A): -2.051 0.092 0.628 -1.946 0.451 ----- RESID 277 (D): 2.716 0.373 0.709 -0.174 1.558 ----- RESID 278 (E): 7.591 0.383 -1.402 -2.148 0.993 ----- RESID 279 (P): ----- 0.068 -0.407 -1.178 0.129 ----- RESID 280 (S): 6.368 -0.072 0.903 -0.551 0.377 ----- RESID 281 (L): 8.697 -0.410 1.472 -0.280 -0.832 ----- RESID 282 (E): 4.223 -0.128 -1.166 0.071 -0.107 ----- DATA CS_STAT_INFO N RMS: 3.069 ppm Count: 173 Average Difference: -0.331 +/- 3.060 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 181 Average Difference: 0.029 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 1.035 ppm Count: 177 Average Difference: -0.004 +/- 1.038 ppm DATA CS_STAT_INFO CA RMS: 1.367 ppm Count: 184 Average Difference: -0.047 +/- 1.370 ppm DATA CS_STAT_INFO CB RMS: 1.398 ppm Count: 174 Average Difference: -0.088 +/- 1.399 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 96 (Y): HA 4.500 4.500 4.609 -0.109 RESID 96 (Y): C 175.185 175.185 175.319 -0.134 RESID 96 (Y): CA 57.577 57.577 58.572 -0.995 RESID 96 (Y): CB 38.975 38.975 38.619 0.356 RESID 97 (S): N 117.165 117.165 116.779 0.386 RESID 97 (S): HA 4.445 4.445 4.327 0.118 RESID 97 (S): C 172.747 172.747 173.457 -0.710 RESID 97 (S): CA 56.428 56.428 61.227 -4.799 RESID 97 (S): CB 63.554 63.554 61.816 1.738 RESID 98 (P): HA 4.608 4.608 4.378 0.230 RESID 98 (P): C 177.281 177.281 176.810 0.471 RESID 98 (P): CA 62.243 62.243 64.042 -1.799 RESID 98 (P): CB 32.637 32.637 31.839 0.798 RESID 99 (T): N 113.440 113.440 109.991 3.449 RESID 99 (T): HA 4.243 4.243 4.271 -0.028 RESID 99 (T): C 175.850 175.850 176.496 -0.646 RESID 99 (T): CA 61.853 61.853 64.766 -2.913 RESID 99 (T): CB 70.651 70.651 68.286 2.365 RESID 100 (L): N 122.812 122.812 120.593 2.219 RESID 100 (L): HA 4.096 4.096 3.918 0.178 RESID 100 (L): C 179.152 179.152 177.964 1.188 RESID 100 (L): CA 58.127 58.127 58.256 -0.129 RESID 100 (L): CB 41.270 41.270 41.278 -0.008 RESID 101 (Q): N 117.908 117.908 119.296 -1.388 RESID 101 (Q): HA 4.126 4.126 3.909 0.217 RESID 101 (Q): C 178.219 178.219 178.134 0.085 RESID 101 (Q): CA 59.803 59.803 58.571 1.232 RESID 101 (Q): CB 28.137 28.137 26.937 1.200 RESID 102 (W): N 121.784 121.784 120.689 1.095 RESID 102 (W): HA 4.155 4.155 4.526 -0.371 RESID 102 (W): C 178.685 178.685 179.278 -0.593 RESID 102 (W): CA 62.579 62.579 58.391 4.189 RESID 102 (W): CB 29.029 29.029 28.629 0.400 RESID 103 (Q): N 117.024 117.024 120.663 -3.639 RESID 103 (Q): HA 3.980 3.980 4.007 -0.027 RESID 103 (Q): C 178.050 178.050 178.607 -0.557 RESID 103 (Q): CA 60.048 60.048 59.100 0.948 RESID 103 (Q): CB 27.808 27.808 28.561 -0.753 RESID 104 (Q): N 117.440 117.440 118.482 -1.042 RESID 104 (Q): HA 3.918 3.918 3.947 -0.029 RESID 104 (Q): C 179.675 179.675 177.982 1.693 RESID 104 (Q): CA 59.003 59.003 59.006 -0.003 RESID 104 (Q): CB 28.017 28.017 28.413 -0.396 RESID 105 (Q): N 120.643 120.643 118.911 1.732 RESID 105 (Q): HA 4.048 4.048 3.927 0.121 RESID 105 (Q): C 178.973 178.973 178.396 0.577 RESID 105 (Q): CA 58.756 58.756 58.822 -0.066 RESID 105 (Q): CB 27.881 27.881 27.354 0.527 RESID 106 (Q): N 117.528 117.528 119.136 -1.608 RESID 106 (Q): HA 3.899 3.899 4.095 -0.196 RESID 106 (Q): C 180.383 180.383 178.428 1.955 RESID 106 (Q): CA 57.248 57.248 58.496 -1.248 RESID 106 (Q): CB 25.974 25.974 28.558 -2.584 RESID 107 (V): N 122.091 122.091 119.803 2.288 RESID 107 (V): HA 3.510 3.510 3.779 -0.269 RESID 107 (V): C 177.335 177.335 177.570 -0.235 RESID 107 (V): CA 67.461 67.461 65.244 2.217 RESID 107 (V): CB 31.668 31.668 31.735 -0.067 RESID 108 (A): N 123.158 123.158 121.077 2.081 RESID 108 (A): HA 4.214 4.214 3.984 0.230 RESID 108 (A): C 181.095 181.095 179.682 1.413 RESID 108 (A): CA 55.399 55.399 55.333 0.066 RESID 108 (A): CB 17.894 17.894 18.104 -0.210 RESID 109 (Q): N 117.356 117.356 118.213 -0.857 RESID 109 (Q): HA 4.130 4.130 4.099 0.031 RESID 109 (Q): C 178.527 178.527 177.917 0.610 RESID 109 (Q): CA 58.554 58.554 59.037 -0.483 RESID 109 (Q): CB 28.292 28.292 28.542 -0.250 RESID 110 (F): N 121.228 121.228 119.862 1.366 RESID 110 (F): HA 4.414 4.414 4.242 0.172 RESID 110 (F): C 177.032 177.032 177.202 -0.170 RESID 110 (F): CA 60.296 60.296 60.686 -0.390 RESID 110 (F): CB 39.876 39.876 38.905 0.971 RESID 111 (S): N 113.322 113.322 113.798 -0.476 RESID 111 (S): HA 3.831 3.831 4.071 -0.240 RESID 111 (S): C 177.382 177.382 176.674 0.708 RESID 111 (S): CA 62.141 62.141 62.119 0.022 RESID 111 (S): CB 62.815 62.815 62.727 0.088 RESID 112 (T): N 118.330 118.330 119.485 -1.155 RESID 112 (T): HA 3.919 3.919 4.132 -0.213 RESID 112 (T): C 176.028 176.028 177.016 -0.988 RESID 112 (T): CA 66.668 66.668 66.312 0.356 RESID 112 (T): CB 68.590 68.590 68.888 -0.298 RESID 113 (V): N 124.537 124.537 121.595 2.942 RESID 113 (V): HA 3.634 3.634 3.567 0.067 RESID 113 (V): C 178.449 178.449 177.252 1.197 RESID 113 (V): CA 67.193 67.193 66.129 1.064 RESID 113 (V): CB 31.856 31.856 31.212 0.644 RESID 114 (R): N 118.481 118.481 118.523 -0.042 RESID 114 (R): HA 3.533 3.533 3.805 -0.272 RESID 114 (R): C 179.350 179.350 178.789 0.561 RESID 114 (R): CA 60.002 60.002 59.387 0.615 RESID 114 (R): CB 30.391 30.391 29.654 0.737 RESID 115 (Q): N 119.179 119.179 117.346 1.833 RESID 115 (Q): HA 4.089 4.089 4.099 -0.010 RESID 115 (Q): C 178.700 178.700 178.100 0.600 RESID 115 (Q): CA 58.828 58.828 58.171 0.657 RESID 115 (Q): CB 28.230 28.230 27.859 0.371 RESID 116 (N): N 120.054 120.054 119.046 1.008 RESID 116 (N): HA 4.334 4.334 4.579 -0.245 RESID 116 (N): C 178.100 178.100 177.979 0.121 RESID 116 (N): CA 56.052 56.052 55.714 0.338 RESID 116 (N): CB 37.526 37.526 38.276 -0.750 RESID 117 (V): N 122.251 122.251 118.721 3.530 RESID 117 (V): HA 3.699 3.699 3.679 0.020 RESID 117 (V): C 178.103 178.103 176.645 1.458 RESID 117 (V): CA 66.907 66.907 66.249 0.658 RESID 117 (V): CB 31.575 31.575 31.841 -0.266 RESID 118 (N): N 116.050 116.050 116.918 -0.868 RESID 118 (N): HA 4.434 4.434 4.619 -0.185 RESID 118 (N): C 178.086 178.086 177.819 0.267 RESID 118 (N): CA 56.501 56.501 55.935 0.566 RESID 118 (N): CB 38.954 38.954 38.798 0.156 RESID 119 (K): N 119.425 119.425 120.140 -0.715 RESID 119 (K): HA 4.043 4.043 4.045 -0.002 RESID 119 (K): C 178.586 178.586 178.574 0.012 RESID 119 (K): CA 59.138 59.138 59.376 -0.238 RESID 119 (K): CB 32.884 32.884 32.093 0.791 RESID 120 (H): N 114.200 114.200 118.023 -3.823 RESID 120 (H): HA 5.122 5.122 4.829 0.293 RESID 120 (H): C 175.955 175.955 177.431 -1.476 RESID 120 (H): CA 56.461 56.461 59.123 -2.662 RESID 120 (H): CB 31.124 31.124 29.696 1.428 RESID 121 (R): N 122.648 122.648 121.419 1.229 RESID 121 (R): HA 4.262 4.262 4.155 0.107 RESID 121 (R): C 177.934 177.934 178.182 -0.248 RESID 121 (R): CA 61.263 61.263 60.434 0.829 RESID 121 (R): CB 30.398 30.398 30.285 0.113 RESID 122 (S): N 112.283 112.283 113.017 -0.734 RESID 122 (S): HA 4.101 4.101 4.236 -0.135 RESID 122 (S): C 176.528 176.528 175.964 0.564 RESID 122 (S): CA 61.974 61.974 61.217 0.757 RESID 122 (S): CB 62.389 62.389 62.944 -0.555 RESID 123 (H): N 121.322 121.322 120.634 0.688 RESID 123 (H): HA 4.086 4.086 4.242 -0.156 RESID 123 (H): C 177.890 177.890 177.075 0.815 RESID 123 (H): CA 59.262 59.262 59.087 0.175 RESID 123 (H): CB 29.235 29.235 29.497 -0.262 RESID 124 (W): N 120.217 120.217 120.495 -0.278 RESID 124 (W): HA 4.188 4.188 3.763 0.425 RESID 124 (W): C 178.275 178.275 177.850 0.425 RESID 124 (W): CA 60.368 60.368 59.209 1.159 RESID 124 (W): CB 29.688 29.688 29.262 0.426 RESID 125 (K): N 117.737 117.737 117.518 0.219 RESID 125 (K): HA 4.085 4.085 4.033 0.052 RESID 125 (K): C 176.317 176.317 177.077 -0.760 RESID 125 (K): CA 58.549 58.549 58.352 0.197 RESID 125 (K): CB 32.244 32.244 32.243 0.001 RESID 126 (S): N 111.437 111.437 113.378 -1.941 RESID 126 (S): HA 4.404 4.404 4.501 -0.097 RESID 126 (S): C 174.663 174.663 174.613 0.050 RESID 126 (S): CA 58.816 58.816 58.527 0.289 RESID 126 (S): CB 64.064 64.064 63.371 0.693 RESID 127 (Q): N 121.065 121.065 120.558 0.507 RESID 127 (Q): HA 4.143 4.143 4.649 -0.506 RESID 127 (Q): C 175.675 175.675 175.149 0.526 RESID 127 (Q): CA 54.598 54.598 54.459 0.139 RESID 127 (Q): CB 29.016 29.016 30.562 -1.546 RESID 128 (Q): N 122.790 122.790 119.212 3.578 RESID 128 (Q): HA 4.168 4.168 4.321 -0.153 RESID 128 (Q): C 176.252 176.252 175.689 0.563 RESID 128 (Q): CA 56.279 56.279 55.053 1.226 RESID 128 (Q): CB 29.123 29.123 28.882 0.241 RESID 129 (L): N 125.901 125.901 121.663 4.238 RESID 129 (L): HA 4.393 4.393 4.046 0.347 RESID 129 (L): C 177.327 177.327 175.742 1.585 RESID 129 (L): CA 54.367 54.367 56.307 -1.940 RESID 129 (L): CB 43.272 43.272 40.071 3.201 RESID 130 (D): N 123.337 123.337 122.002 1.335 RESID 130 (D): HA 4.527 4.527 4.327 0.200 RESID 130 (D): C 177.425 177.425 176.443 0.982 RESID 130 (D): CA 55.088 55.088 54.933 0.155 RESID 130 (D): CB 41.968 41.968 42.129 -0.161 RESID 131 (S): N 117.891 117.891 115.737 2.154 RESID 131 (S): HA 4.202 4.202 3.528 0.674 RESID 131 (S): C 174.632 174.632 173.851 0.781 RESID 131 (S): CA 60.465 60.465 61.136 -0.671 RESID 131 (S): CB 63.170 63.170 63.722 -0.552 RESID 132 (N): N 118.046 118.046 112.284 5.762 RESID 132 (N): HA 4.672 4.672 4.625 0.047 RESID 132 (N): C 174.753 174.753 174.698 0.055 RESID 132 (N): CA 53.673 53.673 53.087 0.587 RESID 132 (N): CB 38.334 38.334 39.166 -0.832 RESID 133 (V): N 121.404 121.404 115.890 5.514 RESID 133 (V): HA 3.787 3.787 3.448 0.339 RESID 133 (V): C 174.893 174.893 175.019 -0.126 RESID 133 (V): CA 62.549 62.549 63.619 -1.070 RESID 133 (V): CB 31.879 31.879 30.119 1.760 RESID 134 (T): N 123.751 123.751 118.443 5.308 RESID 134 (T): HA 4.231 4.231 4.426 -0.195 RESID 134 (T): C 173.798 173.798 173.819 -0.021 RESID 134 (T): CA 60.795 60.795 62.237 -1.442 RESID 134 (T): CB 69.548 69.548 69.324 0.224 RESID 135 (M): N 126.730 126.730 124.832 1.898 RESID 135 (M): HA 3.330 3.330 4.438 -1.107 RESID 135 (M): C 172.995 172.995 173.885 -0.890 RESID 135 (M): CA 53.714 53.714 49.977 3.737 RESID 135 (M): CB 32.175 32.175 31.677 0.498 RESID 136 (P): HA 4.071 4.071 4.345 -0.274 RESID 136 (P): C 175.496 175.496 176.321 -0.825 RESID 136 (P): CA 61.536 61.536 62.410 -0.874 RESID 136 (P): CB 30.477 30.477 31.809 -1.332 RESID 137 (K): N 120.647 120.647 124.707 -4.060 RESID 137 (K): HA 4.252 4.252 4.164 0.088 RESID 137 (K): C 179.964 179.964 178.535 1.429 RESID 137 (K): CA 56.651 56.651 57.598 -0.947 RESID 137 (K): CB 32.293 32.293 33.319 -1.026 RESID 138 (S): N 118.929 118.929 116.912 2.017 RESID 138 (S): HA 4.170 4.170 4.204 -0.034 RESID 138 (S): C 175.171 175.171 175.393 -0.222 RESID 138 (S): CA 63.324 63.324 61.482 1.842 RESID 138 (S): CB 62.860 62.860 63.209 -0.349 RESID 139 (E): N 117.137 117.137 118.543 -1.406 RESID 139 (E): HA 4.372 4.372 4.220 0.152 RESID 139 (E): C 175.738 175.738 176.293 -0.555 RESID 139 (E): CA 57.543 57.543 57.471 0.072 RESID 139 (E): CB 28.801 28.801 28.861 -0.060 RESID 140 (D): N 121.275 121.275 119.221 2.054 RESID 140 (D): HA 4.626 4.626 4.860 -0.234 RESID 140 (D): C 173.775 173.775 176.240 -2.465 RESID 140 (D): CA 52.445 52.445 53.849 -1.404 RESID 140 (D): CB 39.864 39.864 41.185 -1.321 RESID 141 (E): N 127.790 127.790 122.159 5.631 RESID 141 (E): HA 2.317 2.317 3.881 -1.564 RESID 141 (E): C 177.695 177.695 178.203 -0.508 RESID 141 (E): CA 59.241 59.241 59.327 -0.086 RESID 141 (E): CB 29.779 29.779 28.958 0.821 RESID 142 (E): N 116.405 116.405 120.697 -4.292 RESID 142 (E): HA 3.921 3.921 4.021 -0.100 RESID 142 (E): C 179.454 179.454 178.683 0.771 RESID 142 (E): CA 58.891 58.891 58.775 0.116 RESID 142 (E): CB 29.018 29.018 28.901 0.117 RESID 143 (G): N 108.715 108.715 107.630 1.085 RESID 143 (G): C 177.624 177.624 175.731 1.893 RESID 143 (G): CA 47.291 47.291 46.921 0.370 RESID 144 (W): N 123.257 123.257 122.964 0.293 RESID 144 (W): HA 4.178 4.178 4.462 -0.284 RESID 144 (W): C 178.411 178.411 178.863 -0.452 RESID 144 (W): CA 61.970 61.970 60.419 1.551 RESID 144 (W): CB 30.110 30.110 29.060 1.050 RESID 145 (K): N 119.430 119.430 118.226 1.204 RESID 145 (K): HA 3.467 3.467 3.964 -0.497 RESID 145 (K): C 177.648 177.648 179.039 -1.391 RESID 145 (K): CA 61.396 61.396 60.134 1.262 RESID 145 (K): CB 32.320 32.320 31.907 0.413 RESID 146 (K): N 116.685 116.685 119.973 -3.288 RESID 146 (K): HA 3.753 3.753 4.008 -0.255 RESID 146 (K): C 179.491 179.491 178.947 0.544 RESID 146 (K): CA 59.467 59.467 59.245 0.222 RESID 146 (K): CB 32.554 32.554 32.412 0.142 RESID 147 (F): N 122.791 122.791 119.626 3.165 RESID 147 (F): HA 4.148 4.148 4.421 -0.273 RESID 147 (F): C 175.416 175.416 177.396 -1.980 RESID 147 (F): CA 61.782 61.782 60.704 1.078 RESID 147 (F): CB 40.396 40.396 39.417 0.979 RESID 148 (C): N 113.276 113.276 115.443 -2.167 RESID 148 (C): HA 4.021 4.021 4.241 -0.220 RESID 148 (C): C 175.146 175.146 174.915 0.231 RESID 148 (C): CA 62.265 62.265 62.051 0.214 RESID 148 (C): CB 27.880 27.880 29.435 -1.555 RESID 149 (L): N 112.756 112.756 117.479 -4.723 RESID 149 (L): HA 4.218 4.218 3.762 0.456 RESID 149 (L): C 177.534 177.534 175.897 1.637 RESID 149 (L): CA 54.252 54.252 54.366 -0.114 RESID 149 (L): CB 41.974 41.974 42.418 -0.444 RESID 150 (G): N 107.092 107.092 105.372 1.720 RESID 150 (G): C 173.375 173.375 172.175 1.200 RESID 150 (G): CA 44.666 44.666 44.725 -0.059 RESID 151 (E): N 118.364 118.364 119.329 -0.965 RESID 152 (K): HA 4.106 4.106 3.977 0.129 RESID 152 (K): C 178.231 178.231 178.655 -0.424 RESID 152 (K): CA 58.885 58.885 59.197 -0.312 RESID 152 (K): CB 32.213 32.213 31.964 0.249 RESID 153 (L): N 119.657 119.657 119.166 0.491 RESID 153 (L): HA 4.385 4.385 4.070 0.315 RESID 153 (L): C 178.463 178.463 178.903 -0.440 RESID 153 (L): CA 56.188 56.188 57.089 -0.901 RESID 153 (L): CB 42.157 42.157 41.299 0.858 RESID 154 (C): N 116.158 116.158 117.847 -1.689 RESID 154 (C): HA 4.548 4.548 4.145 0.403 RESID 154 (C): C 174.526 174.526 175.896 -1.370 RESID 154 (C): CA 60.472 60.472 61.378 -0.906 RESID 154 (C): CB 27.945 27.945 27.736 0.209 RESID 155 (A): N 124.147 124.147 121.743 2.404 RESID 155 (A): HA 4.380 4.380 4.404 -0.024 RESID 155 (A): C 177.391 177.391 176.261 1.130 RESID 155 (A): CA 52.727 52.727 51.950 0.777 RESID 155 (A): CB 19.354 19.354 19.096 0.258 RESID 156 (D): N 119.603 119.603 118.025 1.578 RESID 156 (D): HA 4.608 4.608 4.346 0.262 RESID 156 (D): C 176.796 176.796 176.496 0.300 RESID 156 (D): CA 54.630 54.630 55.471 -0.841 RESID 156 (D): CB 41.169 41.169 40.928 0.241 RESID 157 (G): N 109.205 109.205 107.900 1.305 RESID 157 (G): C 173.865 173.865 173.861 0.004 RESID 157 (G): CA 45.414 45.414 44.550 0.864 RESID 158 (A): N 123.588 123.588 120.554 3.034 RESID 158 (A): HA 4.371 4.371 4.071 0.300 RESID 158 (A): C 177.642 177.642 175.905 1.737 RESID 158 (A): CA 52.464 52.464 52.024 0.440 RESID 158 (A): CB 19.364 19.364 18.085 1.279 RESID 159 (V): N 118.925 118.925 120.337 -1.412 RESID 159 (V): HA 4.172 4.172 4.553 -0.381 RESID 159 (V): C 176.331 176.331 176.599 -0.268 RESID 159 (V): CA 62.091 62.091 61.966 0.125 RESID 159 (V): CB 32.935 32.935 30.882 2.053 RESID 160 (G): N 112.655 112.655 117.654 -4.999 RESID 160 (G): C 171.620 171.620 173.214 -1.594 RESID 160 (G): CA 44.473 44.473 45.522 -1.048 RESID 161 (P): HA 4.422 4.422 4.301 0.121 RESID 161 (P): C 176.808 176.808 176.160 0.648 RESID 161 (P): CA 63.101 63.101 63.906 -0.805 RESID 161 (P): CB 32.203 32.203 31.952 0.251 RESID 162 (A): N 124.348 124.348 118.352 5.996 RESID 162 (A): HA 4.380 4.380 4.538 -0.158 RESID 162 (A): C 178.026 178.026 176.027 1.999 RESID 162 (A): CA 52.450 52.450 52.465 -0.014 RESID 162 (A): CB 19.240 19.240 18.640 0.600 RESID 163 (T): N 113.128 113.128 117.434 -4.306 RESID 163 (T): HA 4.328 4.328 4.137 0.191 RESID 163 (T): C 174.355 174.355 176.290 -1.935 RESID 163 (T): CA 61.670 61.670 65.220 -3.550 RESID 163 (T): CB 69.971 69.971 69.079 0.892 RESID 164 (N): N 120.319 120.319 120.027 0.292 RESID 164 (N): HA 4.697 4.697 4.645 0.052 RESID 164 (N): C 174.988 174.988 175.343 -0.355 RESID 164 (N): CA 53.427 53.427 54.698 -1.271 RESID 164 (N): CB 38.927 38.927 38.067 0.860 RESID 165 (E): N 120.868 120.868 117.839 3.029 RESID 165 (E): HA 4.289 4.289 4.510 -0.221 RESID 165 (E): C 176.177 176.177 175.571 0.606 RESID 165 (E): CA 56.577 56.577 55.203 1.374 RESID 165 (E): CB 30.417 30.417 29.116 1.301 RESID 166 (S): N 117.833 117.833 118.188 -0.355 RESID 166 (S): HA 4.740 4.740 4.396 0.344 RESID 166 (S): C 172.694 172.694 174.588 -1.894 RESID 166 (S): CA 56.198 56.198 58.535 -2.337 RESID 166 (S): CB 63.407 63.407 62.739 0.668 RESID 167 (P): HA 4.429 4.429 4.348 0.081 RESID 167 (P): C 177.265 177.265 177.037 0.228 RESID 167 (P): CA 63.422 63.422 64.297 -0.875 RESID 167 (P): CB 32.082 32.082 32.080 0.002 RESID 168 (G): N 108.837 108.837 105.784 3.053 RESID 168 (G): C 173.590 173.590 173.843 -0.253 RESID 168 (G): CA 45.059 45.059 44.565 0.494 RESID 169 (I): N 119.691 119.691 120.702 -1.011 RESID 169 (I): HA 4.001 4.001 3.994 0.007 RESID 169 (I): C 175.275 175.275 175.648 -0.373 RESID 169 (I): CA 60.878 60.878 61.410 -0.532 RESID 169 (I): CB 38.625 38.625 38.439 0.186 RESID 170 (D): N 124.583 124.583 123.900 0.683 RESID 170 (D): HA 4.552 4.552 4.963 -0.411 RESID 170 (D): C 176.515 176.515 176.190 0.325 RESID 170 (D): CA 53.250 53.250 53.749 -0.499 RESID 170 (D): CB 40.985 40.985 42.904 -1.919 RESID 171 (Y): N 122.414 122.414 124.263 -1.849 RESID 171 (Y): HA 4.135 4.135 4.116 0.019 RESID 171 (Y): C 177.214 177.214 177.939 -0.725 RESID 171 (Y): CA 58.577 58.577 61.341 -2.764 RESID 171 (Y): CB 36.911 36.911 37.903 -0.992 RESID 172 (V): N 120.335 120.335 119.513 0.822 RESID 172 (V): HA 3.829 3.829 3.781 0.048 RESID 172 (V): CA 64.861 64.861 65.007 -0.146 RESID 172 (V): CB 31.768 31.768 31.537 0.231 RESID 173 (Q): N 118.304 118.304 114.624 3.680 RESID 173 (Q): HA 4.200 4.200 4.321 -0.121 RESID 173 (Q): CA 57.939 57.939 56.403 1.536 RESID 173 (Q): CB 29.689 29.689 28.268 1.421 RESID 174 (I): N 114.015 114.015 117.694 -3.679 RESID 174 (I): HA 4.394 4.394 4.094 0.300 RESID 174 (I): C 175.688 175.688 176.299 -0.611 RESID 174 (I): CA 61.928 61.928 61.311 0.617 RESID 174 (I): CB 39.316 39.316 39.238 0.078 RESID 175 (G): N 112.321 112.321 109.997 2.324 RESID 175 (G): C 172.615 172.615 173.871 -1.256 RESID 175 (G): CA 44.282 44.282 45.555 -1.273 RESID 176 (F): N 122.188 122.188 121.084 1.104 RESID 176 (F): HA 4.188 4.188 4.942 -0.754 RESID 176 (F): C 176.978 176.978 173.985 2.993 RESID 176 (F): CB 38.848 38.848 38.872 -0.024 RESID 178 (P): C 174.133 174.133 175.788 -1.655 RESID 178 (P): CA 61.575 61.575 63.497 -1.922 RESID 178 (P): CB 25.894 25.894 32.183 -6.289 RESID 179 (L): N 123.609 123.609 121.489 2.120 RESID 179 (L): HA 3.950 3.950 4.715 -0.765 RESID 179 (L): C 178.367 178.367 177.893 0.474 RESID 179 (L): CA 54.063 54.063 53.307 0.756 RESID 179 (L): CB 40.990 40.990 45.708 -4.718 RESID 180 (L): N 128.572 128.572 119.691 8.881 RESID 180 (L): HA 3.828 3.828 3.945 -0.117 RESID 180 (L): CA 58.807 58.807 57.756 1.051 RESID 180 (L): CB 40.276 40.276 41.524 -1.248 RESID 181 (S): C 174.642 174.642 175.978 -1.336 RESID 181 (S): CA 60.987 60.987 60.577 0.410 RESID 181 (S): CB 61.741 61.741 62.042 -0.301 RESID 182 (I): N 119.605 119.605 122.940 -3.335 RESID 182 (I): HA 4.149 4.149 3.786 0.363 RESID 182 (I): C 177.877 177.877 178.540 -0.663 RESID 182 (I): CA 64.361 64.361 64.309 0.051 RESID 182 (I): CB 39.646 39.646 38.016 1.630 RESID 183 (V): N 110.797 110.797 119.182 -8.385 RESID 183 (V): HA 4.243 4.243 3.656 0.587 RESID 183 (V): C 179.893 179.893 178.030 1.863 RESID 183 (V): CA 65.075 65.075 65.356 -0.281 RESID 183 (V): CB 30.986 30.986 29.989 0.997 RESID 184 (S): N 115.563 115.563 113.238 2.325 RESID 184 (S): HA 4.174 4.174 4.295 -0.121 RESID 184 (S): C 173.984 173.984 175.262 -1.278 RESID 184 (S): CA 62.253 62.253 60.489 1.764 RESID 184 (S): CB 63.338 63.338 63.212 0.126 RESID 185 (R): N 116.202 116.202 118.168 -1.966 RESID 185 (R): HA 4.243 4.243 4.346 -0.103 RESID 185 (R): C 176.021 176.021 176.349 -0.328 RESID 185 (R): CA 56.203 56.203 56.337 -0.134 RESID 185 (R): CB 31.515 31.515 30.410 1.105 RESID 186 (M): N 119.479 119.479 121.328 -1.849 RESID 186 (M): HA 4.416 4.416 4.472 -0.056 RESID 186 (M): C 175.734 175.734 175.092 0.642 RESID 186 (M): CA 55.830 55.830 55.777 0.053 RESID 186 (M): CB 34.738 34.738 33.469 1.269 RESID 187 (N): N 123.186 123.186 121.121 2.065 RESID 187 (N): HA 4.750 4.750 4.709 0.041 RESID 187 (N): C 175.022 175.022 176.544 -1.522 RESID 187 (N): CA 51.625 51.625 53.701 -2.076 RESID 187 (N): CB 37.533 37.533 39.106 -1.573 RESID 188 (Q): N 117.929 117.929 123.713 -5.784 RESID 188 (Q): HA 3.893 3.893 3.978 -0.085 RESID 188 (Q): C 178.714 178.714 177.552 1.162 RESID 188 (Q): CA 59.063 59.063 59.907 -0.844 RESID 188 (Q): CB 28.347 28.347 28.908 -0.561 RESID 189 (A): N 123.962 123.962 119.963 3.999 RESID 189 (A): HA 4.044 4.044 4.073 -0.029 RESID 189 (A): C 180.198 180.198 178.895 1.303 RESID 189 (A): CA 55.111 55.111 54.800 0.311 RESID 189 (A): CB 17.659 17.659 18.223 -0.564 RESID 190 (T): N 117.279 117.279 113.369 3.910 RESID 190 (T): HA 3.710 3.710 3.863 -0.153 RESID 190 (T): C 174.750 174.750 176.723 -1.973 RESID 190 (T): CA 67.393 67.393 64.554 2.839 RESID 190 (T): CB 68.105 68.105 67.934 0.171 RESID 191 (V): N 122.239 122.239 121.730 0.509 RESID 191 (V): HA 3.186 3.186 3.736 -0.550 RESID 191 (V): C 176.882 176.882 177.678 -0.796 RESID 191 (V): CA 67.527 67.527 65.980 1.547 RESID 191 (V): CB 32.123 32.123 30.806 1.317 RESID 192 (T): N 111.894 111.894 114.724 -2.830 RESID 192 (T): HA 3.459 3.459 3.998 -0.539 RESID 192 (T): C 175.666 175.666 176.777 -1.111 RESID 192 (T): CA 67.533 67.533 66.921 0.612 RESID 192 (T): CB 68.248 68.248 68.489 -0.241 RESID 193 (S): N 118.686 118.686 117.109 1.577 RESID 193 (S): HA 3.713 3.713 4.264 -0.551 RESID 193 (S): C 173.226 173.226 176.401 -3.175 RESID 193 (S): CA 62.746 62.746 60.891 1.855 RESID 193 (S): CB 68.162 68.162 62.822 5.340 RESID 194 (V): N 120.000 120.000 122.592 -2.592 RESID 194 (V): HA 2.900 2.900 3.787 -0.887 RESID 194 (V): C 177.845 177.845 177.212 0.633 RESID 194 (V): CA 66.958 66.958 65.945 1.013 RESID 194 (V): CB 30.114 30.114 31.511 -1.397 RESID 195 (L): N 120.329 120.329 118.893 1.436 RESID 195 (L): HA 3.821 3.821 4.096 -0.275 RESID 195 (L): C 178.974 178.974 178.206 0.768 RESID 195 (L): CA 58.551 58.551 57.550 1.000 RESID 195 (L): CB 41.636 41.636 41.833 -0.197 RESID 196 (E): N 122.806 122.806 119.438 3.368 RESID 196 (E): HA 4.399 4.399 3.982 0.417 RESID 196 (E): C 178.134 178.134 178.509 -0.375 RESID 196 (E): CA 59.992 59.992 59.187 0.805 RESID 196 (E): CB 28.155 28.155 29.626 -1.471 RESID 197 (Y): N 120.410 120.410 120.517 -0.107 RESID 197 (Y): HA 4.657 4.657 4.177 0.480 RESID 197 (Y): C 179.872 179.872 177.704 2.168 RESID 197 (Y): CA 57.821 57.821 61.793 -3.972 RESID 197 (Y): CB 36.786 36.786 38.744 -1.958 RESID 198 (L): N 117.434 117.434 116.841 0.593 RESID 198 (L): HA 4.226 4.226 3.812 0.414 RESID 198 (L): C 179.537 179.537 178.525 1.012 RESID 198 (L): CA 57.633 57.633 58.125 -0.492 RESID 198 (L): CB 40.866 40.866 40.674 0.192 RESID 199 (S): N 117.148 117.148 114.846 2.302 RESID 199 (S): HA 4.345 4.345 3.666 0.679 RESID 199 (S): C 177.663 177.663 175.677 1.986 RESID 199 (S): CA 62.939 62.939 61.459 1.480 RESID 199 (S): CB 62.782 62.782 62.582 0.200 RESID 200 (N): N 122.493 122.493 119.390 3.103 RESID 200 (N): HA 4.533 4.533 4.488 0.045 RESID 200 (N): C 178.804 178.804 176.723 2.081 RESID 200 (N): CA 55.638 55.638 55.151 0.487 RESID 200 (N): CB 36.952 36.952 38.376 -1.424 RESID 201 (W): N 122.614 122.614 119.921 2.693 RESID 201 (W): HA 4.282 4.282 4.134 0.148 RESID 201 (W): C 177.974 177.974 176.704 1.270 RESID 201 (W): CA 61.575 61.575 60.635 0.940 RESID 201 (W): CB 29.515 29.515 29.713 -0.198 RESID 202 (F): N 117.552 117.552 115.904 1.648 RESID 202 (F): HA 4.523 4.523 4.186 0.337 RESID 202 (F): C 176.984 176.984 176.033 0.951 RESID 202 (F): CA 55.453 55.453 59.949 -4.496 RESID 202 (F): CB 34.368 34.368 38.069 -3.701 RESID 203 (G): N 105.565 105.565 107.827 -2.262 RESID 203 (G): C 173.537 173.537 172.910 0.627 RESID 203 (G): CA 46.927 46.927 45.193 1.734 RESID 204 (E): N 114.625 114.625 119.382 -4.757 RESID 204 (E): HA 4.474 4.474 4.452 0.022 RESID 204 (E): C 175.819 175.819 174.938 0.881 RESID 204 (E): CA 55.343 55.343 54.724 0.619 RESID 204 (E): CB 31.802 31.802 31.822 -0.020 RESID 205 (R): N 120.645 120.645 124.300 -3.655 RESID 205 (R): HA 4.474 4.474 4.104 0.370 RESID 205 (R): C 173.825 173.825 175.727 -1.902 RESID 205 (R): CA 54.214 54.214 56.209 -1.995 RESID 205 (R): CB 32.010 32.010 29.618 2.392 RESID 206 (D): N 116.772 116.772 125.583 -8.811 RESID 206 (D): HA 4.815 4.815 4.528 0.287 RESID 206 (D): C 175.551 175.551 175.867 -0.316 RESID 206 (D): CA 52.886 52.886 54.082 -1.196 RESID 206 (D): CB 42.347 42.347 41.516 0.831 RESID 207 (F): N 119.579 119.579 111.862 7.717 RESID 207 (F): HA 4.032 4.032 4.058 -0.026 RESID 207 (F): C 174.703 174.703 174.612 0.091 RESID 207 (F): CA 60.171 60.171 58.315 1.856 RESID 207 (F): CB 40.892 40.892 36.656 4.237 RESID 208 (T): N 116.552 116.552 117.289 -0.737 RESID 208 (T): HA 4.891 4.891 3.734 1.157 RESID 208 (T): C 173.413 173.413 174.304 -0.891 RESID 208 (T): CA 57.953 57.953 63.798 -5.845 RESID 208 (T): CB 70.342 70.342 70.012 0.330 RESID 209 (P): HA 4.251 4.251 4.414 -0.163 RESID 209 (P): C 177.241 177.241 177.781 -0.540 RESID 209 (P): CA 65.267 65.267 64.713 0.554 RESID 209 (P): CB 32.154 32.154 32.144 0.010 RESID 210 (E): N 115.808 115.808 119.252 -3.444 RESID 210 (E): HA 3.852 3.852 4.140 -0.288 RESID 210 (E): C 179.293 179.293 178.509 0.784 RESID 210 (E): CA 61.174 61.174 58.805 2.369 RESID 210 (E): CB 28.343 28.343 28.942 -0.598 RESID 211 (L): N 117.946 117.946 120.125 -2.179 RESID 211 (L): HA 3.848 3.848 4.180 -0.332 RESID 211 (L): C 178.109 178.109 178.357 -0.248 RESID 211 (L): CA 57.588 57.588 57.103 0.485 RESID 211 (L): CB 41.805 41.805 41.754 0.051 RESID 212 (G): N 106.403 106.403 106.597 -0.194 RESID 212 (G): C 174.564 174.564 175.796 -1.232 RESID 212 (G): CA 48.868 48.868 47.196 1.672 RESID 213 (R): N 118.309 118.309 121.022 -2.713 RESID 213 (R): HA 2.890 2.890 4.198 -1.308 RESID 213 (R): C 179.327 179.327 178.809 0.518 RESID 213 (R): CA 59.772 59.772 59.366 0.406 RESID 213 (R): CB 29.460 29.460 30.235 -0.775 RESID 214 (W): N 118.741 118.741 120.520 -1.779 RESID 214 (W): HA 3.958 3.958 4.468 -0.510 RESID 214 (W): C 178.237 178.237 177.989 0.248 RESID 214 (W): CA 62.810 62.810 58.880 3.930 RESID 214 (W): CB 30.051 30.051 29.840 0.211 RESID 215 (L): N 117.952 117.952 120.915 -2.963 RESID 215 (L): HA 4.011 4.011 3.690 0.321 RESID 215 (L): C 178.146 178.146 178.238 -0.092 RESID 215 (L): CA 58.689 58.689 58.296 0.393 RESID 215 (L): CB 42.080 42.080 41.614 0.467 RESID 216 (Y): N 117.989 117.989 116.889 1.100 RESID 216 (Y): HA 3.802 3.802 4.074 -0.272 RESID 216 (Y): C 176.129 176.129 177.365 -1.236 RESID 216 (Y): CA 62.616 62.616 61.825 0.791 RESID 216 (Y): CB 40.457 40.457 37.560 2.897 RESID 217 (A): N 119.701 119.701 122.034 -2.333 RESID 217 (A): HA 3.903 3.903 3.912 -0.009 RESID 217 (A): C 179.065 179.065 178.960 0.105 RESID 217 (A): CA 55.265 55.265 54.462 0.803 RESID 217 (A): CB 20.303 20.303 17.456 2.847 RESID 218 (L): N 116.571 116.571 118.361 -1.790 RESID 218 (L): HA 4.018 4.018 3.839 0.179 RESID 218 (L): C 179.727 179.727 179.356 0.371 RESID 218 (L): CA 58.455 58.455 58.140 0.315 RESID 218 (L): CB 41.090 41.090 41.683 -0.593 RESID 219 (L): N 117.767 117.767 119.936 -2.169 RESID 219 (L): HA 4.033 4.033 3.805 0.228 RESID 219 (L): C 179.957 179.957 179.008 0.949 RESID 219 (L): CA 58.289 58.289 57.997 0.292 RESID 219 (L): CB 41.198 41.198 40.894 0.304 RESID 220 (A): N 120.157 120.157 119.844 0.313 RESID 220 (A): HA 3.634 3.634 4.127 -0.493 RESID 220 (A): C 177.257 177.257 177.732 -0.475 RESID 220 (A): CA 54.629 54.629 54.036 0.593 RESID 220 (A): CB 17.526 17.526 17.966 -0.440 RESID 221 (C): N 112.095 112.095 115.385 -3.290 RESID 221 (C): HA 4.215 4.215 4.423 -0.208 RESID 221 (C): C 175.443 175.443 174.230 1.213 RESID 221 (C): CA 60.730 60.730 59.169 1.561 RESID 221 (C): CB 29.176 29.176 28.611 0.565 RESID 222 (L): N 123.837 123.837 120.711 3.126 RESID 222 (L): HA 4.443 4.443 4.578 -0.135 RESID 222 (L): C 176.700 176.700 176.462 0.238 RESID 222 (L): CA 55.541 55.541 54.742 0.799 RESID 222 (L): CB 43.127 43.127 41.636 1.491 RESID 223 (E): N 127.156 127.156 125.276 1.880 RESID 223 (E): HA 4.287 4.287 4.394 -0.107 RESID 223 (E): C 175.048 175.048 177.719 -2.671 RESID 223 (E): CA 56.599 56.599 56.209 0.390 RESID 223 (E): CB 30.868 30.868 30.626 0.242 RESID 224 (K): N 119.284 119.284 119.675 -0.391 RESID 224 (K): HA 4.442 4.442 4.383 0.059 RESID 224 (K): C 175.151 175.151 175.530 -0.379 RESID 224 (K): CA 54.211 54.211 57.132 -2.921 RESID 224 (K): CB 33.633 33.633 31.532 2.101 RESID 225 (P): HA 4.512 4.512 4.484 0.028 RESID 225 (P): C 175.713 175.713 175.874 -0.161 RESID 225 (P): CA 61.820 61.820 62.879 -1.059 RESID 225 (P): CB 34.313 34.313 32.175 2.138 RESID 226 (L): N 122.647 122.647 123.323 -0.676 RESID 226 (L): HA 4.365 4.365 4.668 -0.303 RESID 226 (L): C 178.558 178.558 176.866 1.692 RESID 226 (L): CA 55.079 55.079 53.816 1.263 RESID 226 (L): CB 42.583 42.583 43.236 -0.653 RESID 227 (L): N 125.533 125.533 122.449 3.084 RESID 227 (L): HA 4.563 4.563 4.762 -0.199 RESID 227 (L): C 176.406 176.406 176.776 -0.370 RESID 227 (L): CA 53.812 53.812 51.736 2.076 RESID 227 (L): CB 40.202 40.202 40.219 -0.017 RESID 228 (P): HA 4.295 4.295 4.077 0.218 RESID 228 (P): C 179.449 179.449 178.747 0.702 RESID 228 (P): CA 66.350 66.350 65.405 0.945 RESID 228 (P): CB 31.957 31.957 31.717 0.240 RESID 229 (E): N 116.897 116.897 118.691 -1.794 RESID 229 (E): HA 4.121 4.121 4.042 0.079 RESID 229 (E): C 178.771 178.771 178.647 0.124 RESID 229 (E): CA 59.886 59.886 59.705 0.181 RESID 229 (E): CB 28.516 28.516 28.888 -0.372 RESID 230 (A): N 121.490 121.490 122.548 -1.058 RESID 230 (A): HA 4.063 4.063 3.963 0.100 RESID 230 (A): C 178.464 178.464 179.507 -1.043 RESID 230 (A): CA 54.786 54.786 55.144 -0.358 RESID 230 (A): CB 19.294 19.294 18.172 1.123 RESID 231 (H): N 118.035 118.035 116.765 1.270 RESID 231 (H): HA 4.003 4.003 3.974 0.029 RESID 231 (H): C 176.548 176.548 177.629 -1.081 RESID 231 (H): CA 60.035 60.035 59.233 0.802 RESID 231 (H): CB 30.636 30.636 29.670 0.966 RESID 232 (S): N 111.430 111.430 115.259 -3.829 RESID 232 (S): HA 4.055 4.055 4.115 -0.060 RESID 232 (S): C 177.604 177.604 176.772 0.832 RESID 232 (S): CA 61.562 61.562 61.633 -0.071 RESID 232 (S): CB 62.659 62.659 63.065 -0.406 RESID 233 (L): N 121.487 121.487 120.642 0.845 RESID 233 (L): HA 4.124 4.124 4.014 0.110 RESID 233 (L): C 179.954 179.954 178.479 1.475 RESID 233 (L): CA 57.882 57.882 57.833 0.049 RESID 233 (L): CB 42.690 42.690 41.969 0.721 RESID 234 (I): N 113.730 113.730 115.765 -2.035 RESID 234 (I): HA 4.022 4.022 3.527 0.495 RESID 234 (I): C 177.628 177.628 177.828 -0.200 RESID 234 (I): CA 65.837 65.837 64.628 1.209 RESID 234 (I): CB 36.769 36.769 37.190 -0.421 RESID 235 (R): N 121.994 121.994 119.090 2.904 RESID 235 (R): HA 3.812 3.812 4.012 -0.200 RESID 235 (R): C 178.236 178.236 179.045 -0.809 RESID 235 (R): CA 60.358 60.358 59.562 0.797 RESID 236 (Q): N 119.391 119.391 118.164 1.227 RESID 236 (Q): HA 4.035 4.035 4.116 -0.081 RESID 236 (Q): C 178.759 178.759 178.730 0.029 RESID 236 (Q): CA 58.802 58.802 58.697 0.105 RESID 236 (Q): CB 28.119 28.119 28.470 -0.351 RESID 237 (L): N 121.178 121.178 116.507 4.671 RESID 237 (L): HA 4.347 4.347 4.218 0.129 RESID 237 (L): C 179.032 179.032 178.525 0.507 RESID 237 (L): CA 58.030 58.030 57.694 0.336 RESID 237 (L): CB 42.065 42.065 40.621 1.444 RESID 238 (A): N 121.754 121.754 121.996 -0.242 RESID 238 (A): HA 3.951 3.951 3.948 0.003 RESID 238 (A): C 179.520 179.520 179.679 -0.159 RESID 238 (A): CA 55.894 55.894 55.073 0.821 RESID 238 (A): CB 18.162 18.162 18.337 -0.175 RESID 239 (R): N 118.120 118.120 115.923 2.197 RESID 239 (R): HA 4.010 4.010 4.161 -0.151 RESID 239 (R): C 179.055 179.055 178.491 0.564 RESID 239 (R): CA 59.883 59.883 58.306 1.577 RESID 239 (R): CB 29.546 29.546 29.963 -0.417 RESID 240 (R): N 121.372 121.372 119.210 2.162 RESID 240 (R): C 178.491 178.491 178.354 0.137 RESID 240 (R): CA 57.808 57.808 58.185 -0.377 RESID 241 (C): N 116.184 116.184 118.009 -1.825 RESID 241 (C): HA 4.178 4.178 4.027 0.151 RESID 241 (C): C 176.551 176.551 176.066 0.485 RESID 241 (C): CA 64.845 64.845 62.188 2.657 RESID 241 (C): CB 27.364 27.364 26.798 0.566 RESID 242 (S): N 114.697 114.697 114.637 0.060 RESID 242 (S): HA 3.986 3.986 4.055 -0.069 RESID 242 (S): CA 62.000 62.000 61.962 0.038 RESID 242 (S): CB 62.769 62.769 62.965 -0.196 RESID 243 (E): N 122.380 122.380 121.177 1.203 RESID 243 (E): HA 4.023 4.023 4.070 -0.047 RESID 243 (E): C 179.484 179.484 178.258 1.226 RESID 243 (E): CA 59.394 59.394 59.460 -0.066 RESID 243 (E): CB 30.009 30.009 29.383 0.626 RESID 244 (V): N 118.336 118.336 120.196 -1.860 RESID 244 (V): HA 3.723 3.723 3.577 0.146 RESID 244 (V): C 178.304 178.304 178.233 0.071 RESID 244 (V): CA 65.967 65.967 65.810 0.157 RESID 244 (V): CB 31.601 31.601 30.780 0.821 RESID 245 (R): N 120.212 120.212 118.371 1.841 RESID 245 (R): HA 3.728 3.728 4.061 -0.333 RESID 245 (R): C 177.255 177.255 177.730 -0.475 RESID 245 (R): CA 59.586 59.586 59.167 0.419 RESID 245 (R): CB 30.794 30.794 30.195 0.599 RESID 246 (L): N 116.383 116.383 117.507 -1.124 RESID 246 (L): HA 4.189 4.189 4.148 0.041 RESID 246 (L): C 178.279 178.279 178.325 -0.046 RESID 246 (L): CA 56.764 56.764 56.251 0.513 RESID 246 (L): CB 42.330 42.330 41.981 0.349 RESID 247 (L): N 117.433 117.433 117.486 -0.053 RESID 247 (L): HA 4.339 4.339 4.198 0.141 RESID 247 (L): C 177.930 177.930 177.563 0.367 RESID 247 (L): CA 55.024 55.024 56.199 -1.175 RESID 247 (L): CB 42.254 42.254 42.594 -0.340 RESID 248 (V): N 118.009 118.009 114.583 3.426 RESID 248 (V): HA 4.007 4.007 3.823 0.184 RESID 248 (V): C 176.093 176.093 175.376 0.717 RESID 248 (V): CA 62.753 62.753 62.840 -0.087 RESID 248 (V): CB 32.142 32.142 32.350 -0.208 RESID 249 (D): N 123.889 123.889 122.079 1.810 RESID 249 (D): HA 4.639 4.639 4.632 0.007 RESID 249 (D): C 176.171 176.171 175.794 0.377 RESID 249 (D): CA 55.031 55.031 54.788 0.243 RESID 249 (D): CB 42.089 42.089 41.197 0.892 RESID 250 (S): N 113.509 113.509 115.145 -1.636 RESID 250 (S): HA 4.592 4.592 4.687 -0.095 RESID 250 (S): C 174.673 174.673 173.761 0.912 RESID 250 (S): CA 57.626 57.626 57.129 0.497 RESID 250 (S): CB 64.536 64.536 65.400 -0.864 RESID 251 (K): N 123.089 123.089 122.561 0.528 RESID 251 (K): HA 4.065 4.065 4.250 -0.185 RESID 251 (K): C 175.837 175.837 177.189 -1.352 RESID 251 (K): CA 57.490 57.490 58.017 -0.527 RESID 251 (K): CB 32.100 32.100 32.586 -0.486 RESID 252 (D): N 117.431 117.431 119.052 -1.621 RESID 252 (D): HA 4.624 4.624 4.544 0.080 RESID 252 (D): C 175.468 175.468 177.015 -1.547 RESID 252 (D): CA 54.110 54.110 55.020 -0.910 RESID 252 (D): CB 41.098 41.098 40.840 0.258 RESID 253 (D): N 122.247 122.247 118.881 3.366 RESID 253 (D): HA 4.452 4.452 4.282 0.170 RESID 253 (D): CA 55.120 55.120 56.650 -1.530 RESID 253 (D): CB 43.601 43.601 40.881 2.720 RESID 254 (E): N 126.031 126.031 116.807 9.224 RESID 254 (E): CA 58.628 58.628 57.326 1.302 RESID 254 (E): CB 29.695 29.695 29.670 0.025 RESID 255 (R): N 119.113 119.113 118.861 0.252 RESID 255 (R): HA 4.187 4.187 4.439 -0.252 RESID 255 (R): C 177.334 177.334 177.380 -0.046 RESID 255 (R): CA 58.540 58.540 57.991 0.549 RESID 256 (V): N 116.595 116.595 122.039 -5.444 RESID 256 (V): HA 3.325 3.325 3.703 -0.378 RESID 256 (V): CA 69.497 69.497 67.708 1.789 RESID 256 (V): CB 29.501 29.501 29.749 -0.248 RESID 257 (P): HA 3.578 3.578 4.189 -0.611 RESID 257 (P): C 177.704 177.704 178.632 -0.928 RESID 257 (P): CA 66.171 66.171 66.686 -0.515 RESID 257 (P): CB 31.669 31.669 30.524 1.145 RESID 258 (A): N 117.252 117.252 120.786 -3.534 RESID 258 (A): HA 3.950 3.950 4.144 -0.194 RESID 258 (A): C 179.046 179.046 180.303 -1.257 RESID 258 (A): CA 55.122 55.122 55.038 0.084 RESID 258 (A): CB 21.015 21.015 18.214 2.801 RESID 259 (L): N 117.741 117.741 118.819 -1.078 RESID 259 (L): HA 3.759 3.759 3.880 -0.121 RESID 259 (L): C 178.676 178.676 179.301 -0.625 RESID 259 (L): CA 58.027 58.027 58.281 -0.253 RESID 259 (L): CB 41.256 41.256 41.852 -0.596 RESID 260 (N): N 116.085 116.085 117.257 -1.172 RESID 260 (N): HA 4.182 4.182 4.424 -0.242 RESID 260 (N): C 178.872 178.872 177.822 1.050 RESID 260 (N): CA 55.750 55.750 56.158 -0.408 RESID 260 (N): CB 37.615 37.615 38.801 -1.186 RESID 261 (L): N 122.547 122.547 120.887 1.660 RESID 261 (L): HA 4.163 4.163 4.066 0.097 RESID 261 (L): C 176.074 176.074 178.056 -1.982 RESID 261 (L): CA 54.422 54.422 57.973 -3.551 RESID 261 (L): CB 41.084 41.084 42.034 -0.950 RESID 262 (L): N 118.924 118.924 119.484 -0.560 RESID 262 (L): HA 3.913 3.913 4.006 -0.093 RESID 262 (L): C 178.947 178.947 178.704 0.243 RESID 262 (L): CA 58.994 58.994 57.653 1.341 RESID 262 (L): CB 42.038 42.038 41.110 0.928 RESID 263 (I): N 117.776 117.776 118.882 -1.106 RESID 263 (I): HA 3.429 3.429 3.720 -0.291 RESID 263 (I): C 178.496 178.496 177.484 1.012 RESID 263 (I): CA 66.981 66.981 64.533 2.448 RESID 263 (I): CB 39.130 39.130 37.448 1.682 RESID 264 (C): N 121.278 121.278 119.496 1.782 RESID 264 (C): HA 4.395 4.395 4.010 0.385 RESID 264 (C): C 176.124 176.124 176.902 -0.778 RESID 264 (C): CA 61.571 61.571 62.878 -1.307 RESID 264 (C): CB 25.955 25.955 27.121 -1.166 RESID 265 (L): N 118.506 118.506 120.935 -2.429 RESID 265 (L): HA 3.963 3.963 3.927 0.036 RESID 265 (L): C 180.274 180.274 178.736 1.538 RESID 265 (L): CA 58.427 58.427 58.060 0.367 RESID 265 (L): CB 40.785 40.785 42.050 -1.265 RESID 266 (V): N 118.351 118.351 118.666 -0.315 RESID 266 (V): HA 3.813 3.813 3.549 0.264 RESID 266 (V): CA 68.205 68.205 66.812 1.393 RESID 266 (V): CB 32.256 32.256 31.272 0.984 RESID 267 (S): N 112.360 112.360 114.763 -2.403 RESID 267 (S): HA 4.051 4.051 4.213 -0.162 RESID 267 (S): C 175.589 175.589 176.914 -1.325 RESID 267 (S): CA 60.618 60.618 61.960 -1.342 RESID 267 (S): CB 63.778 63.778 62.770 1.008 RESID 268 (R): N 116.867 116.867 121.681 -4.814 RESID 268 (R): HA 4.580 4.580 4.191 0.389 RESID 268 (R): C 177.681 177.681 178.843 -1.162 RESID 268 (R): CA 56.455 56.455 58.666 -2.211 RESID 268 (R): CB 31.050 31.050 30.412 0.638 RESID 269 (Y): N 119.113 119.113 120.565 -1.452 RESID 269 (Y): HA 4.297 4.297 4.280 0.017 RESID 269 (Y): C 175.992 175.992 177.284 -1.292 RESID 269 (Y): CA 61.927 61.927 61.152 0.775 RESID 269 (Y): CB 39.007 39.007 38.786 0.221 RESID 270 (F): N 113.253 113.253 118.598 -5.345 RESID 270 (F): HA 4.473 4.473 4.407 0.066 RESID 270 (F): C 175.642 175.642 175.097 0.545 RESID 270 (F): CA 59.203 59.203 58.373 0.829 RESID 270 (F): CB 38.372 38.372 39.822 -1.450 RESID 271 (D): N 112.615 112.615 116.196 -3.581 RESID 271 (D): HA 4.346 4.346 4.321 0.025 RESID 271 (D): C 175.421 175.421 175.092 0.329 RESID 271 (D): CA 56.329 56.329 54.910 1.419 RESID 271 (D): CB 39.489 39.489 39.636 -0.147 RESID 272 (Q): N 118.604 118.604 118.539 0.065 RESID 272 (Q): HA 4.756 4.756 4.139 0.617 RESID 272 (Q): C 176.580 176.580 176.267 0.313 RESID 272 (Q): CA 52.056 52.056 54.457 -2.401 RESID 272 (Q): CB 26.224 26.224 27.878 -1.654 RESID 273 (R): N 120.769 120.769 121.301 -0.532 RESID 273 (R): HA 3.877 3.877 3.986 -0.109 RESID 273 (R): C 177.294 177.294 176.777 0.517 RESID 273 (R): CA 59.150 59.150 58.661 0.489 RESID 273 (R): CB 30.249 30.249 29.702 0.547 RESID 274 (D): N 116.531 116.531 117.113 -0.582 RESID 274 (D): HA 4.394 4.394 4.545 -0.151 RESID 274 (D): C 176.287 176.287 177.043 -0.756 RESID 274 (D): CA 55.013 55.013 56.260 -1.247 RESID 274 (D): CB 38.743 38.743 40.829 -2.086 RESID 275 (L): N 119.449 119.449 118.652 0.797 RESID 275 (L): HA 4.422 4.422 4.588 -0.166 RESID 275 (L): C 175.775 175.775 175.438 0.337 RESID 275 (L): CA 53.986 53.986 54.120 -0.134 RESID 275 (L): CB 41.189 41.189 43.774 -2.585 RESID 276 (A): N 120.138 120.138 120.132 0.006 RESID 276 (A): HA 4.193 4.193 4.172 0.021 RESID 276 (A): C 178.151 178.151 176.963 1.188 RESID 276 (A): CA 52.193 52.193 52.054 0.139 RESID 276 (A): CB 19.789 19.789 19.950 -0.161 RESID 277 (D): N 120.481 120.481 117.140 3.341 RESID 277 (D): HA 4.675 4.675 4.199 0.476 RESID 277 (D): C 175.832 175.832 176.263 -0.431 RESID 277 (D): CA 54.497 54.497 57.520 -3.023 RESID 277 (D): CB 41.128 41.128 39.527 1.601 RESID 278 (E): N 125.411 125.411 120.438 4.973 RESID 278 (E): HA 4.724 4.724 4.651 0.073 RESID 278 (E): C 174.468 174.468 175.283 -0.815 RESID 278 (E): CA 53.412 53.412 54.300 -0.888 RESID 278 (E): CB 30.265 30.265 30.612 -0.347 RESID 279 (P): HA 4.401 4.401 4.338 0.063 RESID 279 (P): C 176.774 176.774 177.072 -0.298 RESID 279 (P): CA 63.222 63.222 64.871 -1.649 RESID 279 (P): CB 32.237 32.237 32.570 -0.333 RESID 280 (S): N 115.767 115.767 109.608 6.159 RESID 280 (S): HA 4.400 4.400 4.475 -0.075 RESID 280 (S): C 174.367 174.367 172.932 1.435 RESID 280 (S): CA 58.311 58.311 59.291 -0.980 RESID 280 (S): CB 63.731 63.731 63.666 0.065 RESID 281 (L): N 123.948 123.948 116.240 7.708 RESID 281 (L): HA 4.376 4.376 4.614 -0.238 RESID 281 (L): C 176.913 176.913 176.141 0.772 RESID 281 (L): CA 55.022 55.022 55.426 -0.404 RESID 281 (L): CB 42.499 42.499 41.055 1.444 RESID 282 (E): N 121.552 121.552 115.558 5.994 RESID 282 (E): HA 4.247 4.247 3.916 0.331 RESID 282 (E): C 174.914 174.914 176.044 -1.130 RESID 282 (E): CA 56.369 56.369 58.859 -2.490 RESID 282 (E): CB 30.657 30.657 28.806 1.851 N HA C CA CB H RESID 97 (S): 0.386 0.118 -0.710 -4.799 1.738 ----- RESID 98 (P): ----- 0.230 0.471 -1.799 0.798 ----- RESID 99 (T): 3.449 -0.028 -0.646 -2.913 2.365 ----- RESID 100 (L): 2.219 0.178 1.188 -0.129 -0.008 ----- RESID 101 (Q): -1.388 0.217 0.085 1.232 1.200 ----- RESID 102 (W): 1.095 -0.371 -0.593 4.189 0.400 ----- RESID 103 (Q): -3.639 -0.027 -0.557 0.948 -0.753 ----- RESID 104 (Q): -1.042 -0.029 1.693 -0.003 -0.396 ----- RESID 105 (Q): 1.732 0.121 0.577 -0.066 0.527 ----- RESID 106 (Q): -1.608 -0.196 1.955 -1.248 -2.584 ----- RESID 107 (V): 2.288 -0.269 -0.235 2.217 -0.067 ----- RESID 108 (A): 2.081 0.230 1.413 0.066 -0.210 ----- RESID 109 (Q): -0.857 0.031 0.610 -0.483 -0.250 ----- RESID 110 (F): 1.366 0.172 -0.170 -0.390 0.971 ----- RESID 111 (S): -0.476 -0.240 0.708 0.022 0.088 ----- RESID 112 (T): -1.155 -0.213 -0.988 0.356 -0.298 ----- RESID 113 (V): 2.942 0.067 1.197 1.064 0.644 ----- RESID 114 (R): -0.042 -0.272 0.561 0.615 0.737 ----- RESID 115 (Q): 1.833 -0.010 0.600 0.657 0.371 ----- RESID 116 (N): 1.008 -0.245 0.121 0.338 -0.750 ----- RESID 117 (V): 3.530 0.020 1.458 0.658 -0.266 ----- RESID 118 (N): -0.868 -0.185 0.267 0.566 0.156 ----- RESID 119 (K): -0.715 -0.002 0.012 -0.238 0.791 ----- RESID 120 (H): -3.823 0.293 -1.476 -2.662 1.428 ----- RESID 121 (R): 1.229 0.107 -0.248 0.829 0.113 ----- RESID 122 (S): -0.734 -0.135 0.564 0.757 -0.555 ----- RESID 123 (H): 0.688 -0.156 0.815 0.175 -0.262 ----- RESID 124 (W): -0.278 0.425 0.425 1.159 0.426 ----- RESID 125 (K): 0.219 0.052 -0.760 0.197 0.001 ----- RESID 126 (S): -1.941 -0.097 0.050 0.289 0.693 ----- RESID 127 (Q): 0.507 -0.506 0.526 0.139 -1.546 ----- RESID 128 (Q): 3.578 -0.153 0.563 1.226 0.241 ----- RESID 129 (L): 4.238 0.347 1.585 -1.940 3.201 ----- RESID 130 (D): 1.335 0.200 0.982 0.155 -0.161 ----- RESID 131 (S): 2.154 0.674 0.781 -0.671 -0.552 ----- RESID 132 (N): 5.762 0.047 0.055 0.587 -0.832 ----- RESID 133 (V): 5.514 0.339 -0.126 -1.070 1.760 ----- RESID 134 (T): 5.308 -0.195 -0.021 -1.442 0.224 ----- RESID 135 (M): 1.898 -1.107 -0.890 3.737 0.498 ----- RESID 136 (P): ----- -0.274 -0.825 -0.874 -1.332 ----- RESID 137 (K): -4.060 0.088 1.429 -0.947 -1.026 ----- RESID 138 (S): 2.017 -0.034 -0.222 1.842 -0.349 ----- RESID 139 (E): -1.406 0.152 -0.555 0.072 -0.060 ----- RESID 140 (D): 2.054 -0.234 -2.465 -1.404 -1.321 ----- RESID 141 (E): 5.631 -1.564 -0.508 -0.086 0.821 ----- RESID 142 (E): -4.292 -0.100 0.771 0.116 0.117 ----- RESID 143 (G): 1.085 ----- 1.893 0.370 ----- ----- RESID 144 (W): 0.293 -0.284 -0.452 1.551 1.050 ----- RESID 145 (K): 1.204 -0.497 -1.391 1.262 0.413 ----- RESID 146 (K): -3.288 -0.255 0.544 0.222 0.142 ----- RESID 147 (F): 3.165 -0.273 -1.980 1.078 0.979 ----- RESID 148 (C): -2.167 -0.220 0.231 0.214 -1.555 ----- RESID 149 (L): -4.723 0.456 1.637 -0.114 -0.444 ----- RESID 150 (G): 1.720 ----- 1.200 -0.059 ----- ----- RESID 151 (E): -0.965 ----- ----- ----- ----- ----- RESID 152 (K): ----- 0.129 -0.424 -0.312 0.249 ----- RESID 153 (L): 0.491 0.315 -0.440 -0.901 0.858 ----- RESID 154 (C): -1.689 0.403 -1.370 -0.906 0.209 ----- RESID 155 (A): 2.404 -0.024 1.130 0.777 0.258 ----- RESID 156 (D): 1.578 0.262 0.300 -0.841 0.241 ----- RESID 157 (G): 1.305 ----- 0.004 0.864 ----- ----- RESID 158 (A): 3.034 0.300 1.737 0.440 1.279 ----- RESID 159 (V): -1.412 -0.381 -0.268 0.125 2.053 ----- RESID 160 (G): -4.999 ----- -1.594 -1.048 ----- ----- RESID 161 (P): ----- 0.121 0.648 -0.805 0.251 ----- RESID 162 (A): 5.996 -0.158 1.999 -0.014 0.600 ----- RESID 163 (T): -4.306 0.191 -1.935 -3.550 0.892 ----- RESID 164 (N): 0.292 0.052 -0.355 -1.271 0.860 ----- RESID 165 (E): 3.029 -0.221 0.606 1.374 1.301 ----- RESID 166 (S): -0.355 0.344 -1.894 -2.337 0.668 ----- RESID 167 (P): ----- 0.081 0.228 -0.875 0.002 ----- RESID 168 (G): 3.053 ----- -0.253 0.494 ----- ----- RESID 169 (I): -1.011 0.007 -0.373 -0.532 0.186 ----- RESID 170 (D): 0.683 -0.411 0.325 -0.499 -1.919 ----- RESID 171 (Y): -1.849 0.019 -0.725 -2.764 -0.992 ----- RESID 172 (V): 0.822 0.048 ----- -0.146 0.231 ----- RESID 173 (Q): 3.680 -0.121 ----- 1.536 1.421 ----- RESID 174 (I): -3.679 0.300 -0.611 0.617 0.078 ----- RESID 175 (G): 2.324 ----- -1.256 -1.273 ----- ----- RESID 176 (F): 1.104 -0.754 2.993 ----- -0.024 ----- RESID 178 (P): ----- ----- -1.655 -1.922 -6.289 ----- RESID 179 (L): 2.120 -0.765 0.474 0.756 -4.718 ----- RESID 180 (L): 8.881 -0.117 ----- 1.051 -1.248 ----- RESID 181 (S): ----- ----- -1.336 0.410 -0.301 ----- RESID 182 (I): -3.335 0.363 -0.663 0.051 1.630 ----- RESID 183 (V): -8.385 0.587 1.863 -0.281 0.997 ----- RESID 184 (S): 2.325 -0.121 -1.278 1.764 0.126 ----- RESID 185 (R): -1.966 -0.103 -0.328 -0.134 1.105 ----- RESID 186 (M): -1.849 -0.056 0.642 0.053 1.269 ----- RESID 187 (N): 2.065 0.041 -1.522 -2.076 -1.573 ----- RESID 188 (Q): -5.784 -0.085 1.162 -0.844 -0.561 ----- RESID 189 (A): 3.999 -0.029 1.303 0.311 -0.564 ----- RESID 190 (T): 3.910 -0.153 -1.973 2.839 0.171 ----- RESID 191 (V): 0.509 -0.550 -0.796 1.547 1.317 ----- RESID 192 (T): -2.830 -0.539 -1.111 0.612 -0.241 ----- RESID 193 (S): 1.577 -0.551 -3.175 1.855 5.340 ----- RESID 194 (V): -2.592 -0.887 0.633 1.013 -1.397 ----- RESID 195 (L): 1.436 -0.275 0.768 1.000 -0.197 ----- RESID 196 (E): 3.368 0.417 -0.375 0.805 -1.471 ----- RESID 197 (Y): -0.107 0.480 2.168 -3.972 -1.958 ----- RESID 198 (L): 0.593 0.414 1.012 -0.492 0.192 ----- RESID 199 (S): 2.302 0.679 1.986 1.480 0.200 ----- RESID 200 (N): 3.103 0.045 2.081 0.487 -1.424 ----- RESID 201 (W): 2.693 0.148 1.270 0.940 -0.198 ----- RESID 202 (F): 1.648 0.337 0.951 -4.496 -3.701 ----- RESID 203 (G): -2.262 ----- 0.627 1.734 ----- ----- RESID 204 (E): -4.757 0.022 0.881 0.619 -0.020 ----- RESID 205 (R): -3.655 0.370 -1.902 -1.995 2.392 ----- RESID 206 (D): -8.811 0.287 -0.316 -1.196 0.831 ----- RESID 207 (F): 7.717 -0.026 0.091 1.856 4.237 ----- RESID 208 (T): -0.737 1.157 -0.891 -5.845 0.330 ----- RESID 209 (P): ----- -0.163 -0.540 0.554 0.010 ----- RESID 210 (E): -3.444 -0.288 0.784 2.369 -0.598 ----- RESID 211 (L): -2.179 -0.332 -0.248 0.485 0.051 ----- RESID 212 (G): -0.194 ----- -1.232 1.672 ----- ----- RESID 213 (R): -2.713 -1.308 0.518 0.406 -0.775 ----- RESID 214 (W): -1.779 -0.510 0.248 3.930 0.211 ----- RESID 215 (L): -2.963 0.321 -0.092 0.393 0.467 ----- RESID 216 (Y): 1.100 -0.272 -1.236 0.791 2.897 ----- RESID 217 (A): -2.333 -0.009 0.105 0.803 2.847 ----- RESID 218 (L): -1.790 0.179 0.371 0.315 -0.593 ----- RESID 219 (L): -2.169 0.228 0.949 0.292 0.304 ----- RESID 220 (A): 0.313 -0.493 -0.475 0.593 -0.440 ----- RESID 221 (C): -3.290 -0.208 1.213 1.561 0.565 ----- RESID 222 (L): 3.126 -0.135 0.238 0.799 1.491 ----- RESID 223 (E): 1.880 -0.107 -2.671 0.390 0.242 ----- RESID 224 (K): -0.391 0.059 -0.379 -2.921 2.101 ----- RESID 225 (P): ----- 0.028 -0.161 -1.059 2.138 ----- RESID 226 (L): -0.676 -0.303 1.692 1.263 -0.653 ----- RESID 227 (L): 3.084 -0.199 -0.370 2.076 -0.017 ----- RESID 228 (P): ----- 0.218 0.702 0.945 0.240 ----- RESID 229 (E): -1.794 0.079 0.124 0.181 -0.372 ----- RESID 230 (A): -1.058 0.100 -1.043 -0.358 1.123 ----- RESID 231 (H): 1.270 0.029 -1.081 0.802 0.966 ----- RESID 232 (S): -3.829 -0.060 0.832 -0.071 -0.406 ----- RESID 233 (L): 0.845 0.110 1.475 0.049 0.721 ----- RESID 234 (I): -2.035 0.495 -0.200 1.209 -0.421 ----- RESID 235 (R): 2.904 -0.200 -0.809 0.797 ----- ----- RESID 236 (Q): 1.227 -0.081 0.029 0.105 -0.351 ----- RESID 237 (L): 4.671 0.129 0.507 0.336 1.444 ----- RESID 238 (A): -0.242 0.003 -0.159 0.821 -0.175 ----- RESID 239 (R): 2.197 -0.151 0.564 1.577 -0.417 ----- RESID 240 (R): 2.162 ----- 0.137 -0.377 ----- ----- RESID 241 (C): -1.825 0.151 0.485 2.657 0.566 ----- RESID 242 (S): 0.060 -0.069 ----- 0.038 -0.196 ----- RESID 243 (E): 1.203 -0.047 1.226 -0.066 0.626 ----- RESID 244 (V): -1.860 0.146 0.071 0.157 0.821 ----- RESID 245 (R): 1.841 -0.333 -0.475 0.419 0.599 ----- RESID 246 (L): -1.124 0.041 -0.046 0.513 0.349 ----- RESID 247 (L): -0.053 0.141 0.367 -1.175 -0.340 ----- RESID 248 (V): 3.426 0.184 0.717 -0.087 -0.208 ----- RESID 249 (D): 1.810 0.007 0.377 0.243 0.892 ----- RESID 250 (S): -1.636 -0.095 0.912 0.497 -0.864 ----- RESID 251 (K): 0.528 -0.185 -1.352 -0.527 -0.486 ----- RESID 252 (D): -1.621 0.080 -1.547 -0.910 0.258 ----- RESID 253 (D): 3.366 0.170 ----- -1.530 2.720 ----- RESID 254 (E): 9.224 ----- ----- 1.302 0.025 ----- RESID 255 (R): 0.252 -0.252 -0.046 0.549 ----- ----- RESID 256 (V): -5.444 -0.378 ----- 1.789 -0.248 ----- RESID 257 (P): ----- -0.611 -0.928 -0.515 1.145 ----- RESID 258 (A): -3.534 -0.194 -1.257 0.084 2.801 ----- RESID 259 (L): -1.078 -0.121 -0.625 -0.253 -0.596 ----- RESID 260 (N): -1.172 -0.242 1.050 -0.408 -1.186 ----- RESID 261 (L): 1.660 0.097 -1.982 -3.551 -0.950 ----- RESID 262 (L): -0.560 -0.093 0.243 1.341 0.928 ----- RESID 263 (I): -1.106 -0.291 1.012 2.448 1.682 ----- RESID 264 (C): 1.782 0.385 -0.778 -1.307 -1.166 ----- RESID 265 (L): -2.429 0.036 1.538 0.367 -1.265 ----- RESID 266 (V): -0.315 0.264 ----- 1.393 0.984 ----- RESID 267 (S): -2.403 -0.162 -1.325 -1.342 1.008 ----- RESID 268 (R): -4.814 0.389 -1.162 -2.211 0.638 ----- RESID 269 (Y): -1.452 0.017 -1.292 0.775 0.221 ----- RESID 270 (F): -5.345 0.066 0.545 0.829 -1.450 ----- RESID 271 (D): -3.581 0.025 0.329 1.419 -0.147 ----- RESID 272 (Q): 0.065 0.617 0.313 -2.401 -1.654 ----- RESID 273 (R): -0.532 -0.109 0.517 0.489 0.547 ----- RESID 274 (D): -0.582 -0.151 -0.756 -1.247 -2.086 ----- RESID 275 (L): 0.797 -0.166 0.337 -0.134 -2.585 ----- RESID 276 (A): 0.006 0.021 1.188 0.139 -0.161 ----- RESID 277 (D): 3.341 0.476 -0.431 -3.023 1.601 ----- RESID 278 (E): 4.973 0.073 -0.815 -0.888 -0.347 ----- RESID 279 (P): ----- 0.063 -0.298 -1.649 -0.333 ----- RESID 280 (S): 6.159 -0.075 1.435 -0.980 0.065 ----- RESID 281 (L): 7.708 -0.238 0.772 -0.404 1.444 ----- RESID 282 (E): 5.994 0.331 -1.130 -2.490 1.851 ----- DATA CS_STAT_INFO N RMS: 3.033 ppm Count: 173 Average Difference: -0.285 +/- 3.028 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 181 Average Difference: 0.020 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 1.056 ppm Count: 177 Average Difference: -0.040 +/- 1.058 ppm DATA CS_STAT_INFO CA RMS: 1.477 ppm Count: 184 Average Difference: -0.009 +/- 1.481 ppm DATA CS_STAT_INFO CB RMS: 1.345 ppm Count: 174 Average Difference: -0.165 +/- 1.339 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 96 (Y): HA 4.500 4.500 4.748 -0.248 RESID 96 (Y): C 175.185 175.185 176.015 -0.830 RESID 96 (Y): CA 57.577 57.577 57.747 -0.170 RESID 96 (Y): CB 38.975 38.975 38.903 0.072 RESID 97 (S): N 117.165 117.165 116.392 0.773 RESID 97 (S): HA 4.445 4.445 4.622 -0.177 RESID 97 (S): C 172.747 172.747 174.763 -2.016 RESID 97 (S): CA 56.428 56.428 60.215 -3.787 RESID 97 (S): CB 63.554 63.554 61.991 1.563 RESID 98 (P): HA 4.608 4.608 4.629 -0.021 RESID 98 (P): C 177.281 177.281 177.869 -0.588 RESID 98 (P): CA 62.243 62.243 63.741 -1.498 RESID 98 (P): CB 32.637 32.637 31.460 1.177 RESID 99 (T): N 113.440 113.440 115.224 -1.784 RESID 99 (T): HA 4.243 4.243 4.042 0.201 RESID 99 (T): C 175.850 175.850 175.814 0.036 RESID 99 (T): CA 61.853 61.853 64.519 -2.666 RESID 99 (T): CB 70.651 70.651 68.225 2.426 RESID 100 (L): N 122.812 122.812 119.829 2.983 RESID 100 (L): HA 4.096 4.096 4.130 -0.034 RESID 100 (L): C 179.152 179.152 178.444 0.708 RESID 100 (L): CA 58.127 58.127 57.792 0.335 RESID 100 (L): CB 41.270 41.270 40.809 0.460 RESID 101 (Q): N 117.908 117.908 119.767 -1.859 RESID 101 (Q): HA 4.126 4.126 4.081 0.045 RESID 101 (Q): C 178.219 178.219 178.817 -0.598 RESID 101 (Q): CA 59.803 59.803 59.036 0.767 RESID 101 (Q): CB 28.137 28.137 28.549 -0.412 RESID 102 (W): N 121.784 121.784 120.026 1.758 RESID 102 (W): HA 4.155 4.155 4.483 -0.328 RESID 102 (W): C 178.685 178.685 178.760 -0.075 RESID 102 (W): CA 62.579 62.579 59.470 3.109 RESID 102 (W): CB 29.029 29.029 28.826 0.203 RESID 103 (Q): N 117.024 117.024 119.830 -2.806 RESID 103 (Q): HA 3.980 3.980 3.976 0.004 RESID 103 (Q): C 178.050 178.050 178.511 -0.461 RESID 103 (Q): CA 60.048 60.048 59.049 0.999 RESID 103 (Q): CB 27.808 27.808 28.762 -0.954 RESID 104 (Q): N 117.440 117.440 118.688 -1.248 RESID 104 (Q): HA 3.918 3.918 3.967 -0.049 RESID 104 (Q): C 179.675 179.675 178.559 1.116 RESID 104 (Q): CA 59.003 59.003 59.006 -0.003 RESID 104 (Q): CB 28.017 28.017 28.605 -0.588 RESID 105 (Q): N 120.643 120.643 117.865 2.778 RESID 105 (Q): HA 4.048 4.048 3.905 0.143 RESID 105 (Q): C 178.973 178.973 178.665 0.308 RESID 105 (Q): CA 58.756 58.756 58.975 -0.219 RESID 105 (Q): CB 27.881 27.881 28.183 -0.301 RESID 106 (Q): N 117.528 117.528 118.194 -0.666 RESID 106 (Q): HA 3.899 3.899 4.067 -0.168 RESID 106 (Q): C 180.383 180.383 178.651 1.732 RESID 106 (Q): CA 57.248 57.248 58.443 -1.195 RESID 106 (Q): CB 25.974 25.974 28.590 -2.616 RESID 107 (V): N 122.091 122.091 119.857 2.234 RESID 107 (V): HA 3.510 3.510 3.874 -0.364 RESID 107 (V): C 177.335 177.335 177.733 -0.398 RESID 107 (V): CA 67.461 67.461 64.504 2.957 RESID 107 (V): CB 31.668 31.668 31.381 0.286 RESID 108 (A): N 123.158 123.158 121.321 1.837 RESID 108 (A): HA 4.214 4.214 3.901 0.313 RESID 108 (A): C 181.095 181.095 179.312 1.783 RESID 108 (A): CA 55.399 55.399 55.496 -0.097 RESID 108 (A): CB 17.894 17.894 18.070 -0.176 RESID 109 (Q): N 117.356 117.356 117.162 0.194 RESID 109 (Q): HA 4.130 4.130 4.091 0.039 RESID 109 (Q): C 178.527 178.527 178.034 0.493 RESID 109 (Q): CA 58.554 58.554 58.185 0.369 RESID 109 (Q): CB 28.292 28.292 28.401 -0.109 RESID 110 (F): N 121.228 121.228 122.398 -1.170 RESID 110 (F): HA 4.414 4.414 4.178 0.236 RESID 110 (F): C 177.032 177.032 177.503 -0.471 RESID 110 (F): CA 60.296 60.296 61.391 -1.095 RESID 110 (F): CB 39.876 39.876 39.119 0.757 RESID 111 (S): N 113.322 113.322 114.015 -0.693 RESID 111 (S): HA 3.831 3.831 4.366 -0.535 RESID 111 (S): C 177.382 177.382 176.702 0.680 RESID 111 (S): CA 62.141 62.141 61.737 0.404 RESID 111 (S): CB 62.815 62.815 62.679 0.136 RESID 112 (T): N 118.330 118.330 118.895 -0.565 RESID 112 (T): HA 3.919 3.919 4.123 -0.204 RESID 112 (T): C 176.028 176.028 176.440 -0.412 RESID 112 (T): CA 66.668 66.668 66.254 0.413 RESID 112 (T): CB 68.590 68.590 68.830 -0.240 RESID 113 (V): N 124.537 124.537 120.741 3.796 RESID 113 (V): HA 3.634 3.634 3.838 -0.204 RESID 113 (V): C 178.449 178.449 177.951 0.498 RESID 113 (V): CA 67.193 67.193 66.245 0.948 RESID 113 (V): CB 31.856 31.856 30.863 0.993 RESID 114 (R): N 118.481 118.481 118.464 0.017 RESID 114 (R): HA 3.533 3.533 3.877 -0.344 RESID 114 (R): C 179.350 179.350 178.880 0.470 RESID 114 (R): CA 60.002 60.002 59.575 0.426 RESID 114 (R): CB 30.391 30.391 29.827 0.564 RESID 115 (Q): N 119.179 119.179 117.706 1.473 RESID 115 (Q): HA 4.089 4.089 4.080 0.009 RESID 115 (Q): C 178.700 178.700 178.120 0.580 RESID 115 (Q): CA 58.828 58.828 57.908 0.920 RESID 115 (Q): CB 28.230 28.230 27.879 0.351 RESID 116 (N): N 120.054 120.054 119.346 0.708 RESID 116 (N): HA 4.334 4.334 4.275 0.059 RESID 116 (N): C 178.100 178.100 177.721 0.379 RESID 116 (N): CA 56.052 56.052 55.730 0.322 RESID 116 (N): CB 37.526 37.526 38.434 -0.908 RESID 117 (V): N 122.251 122.251 118.891 3.360 RESID 117 (V): HA 3.699 3.699 3.778 -0.079 RESID 117 (V): C 178.103 178.103 176.985 1.118 RESID 117 (V): CA 66.907 66.907 66.337 0.570 RESID 117 (V): CB 31.575 31.575 31.700 -0.124 RESID 118 (N): N 116.050 116.050 117.531 -1.481 RESID 118 (N): HA 4.434 4.434 4.517 -0.083 RESID 118 (N): C 178.086 178.086 176.974 1.112 RESID 118 (N): CA 56.501 56.501 56.322 0.179 RESID 118 (N): CB 38.954 38.954 38.490 0.464 RESID 119 (K): N 119.425 119.425 118.896 0.529 RESID 119 (K): HA 4.043 4.043 3.976 0.067 RESID 119 (K): C 178.586 178.586 178.545 0.041 RESID 119 (K): CA 59.138 59.138 59.147 -0.008 RESID 119 (K): CB 32.884 32.884 32.124 0.760 RESID 120 (H): N 114.200 114.200 116.497 -2.297 RESID 120 (H): HA 5.122 5.122 4.545 0.577 RESID 120 (H): C 175.955 175.955 177.733 -1.778 RESID 120 (H): CA 56.461 56.461 57.599 -1.138 RESID 120 (H): CB 31.124 31.124 29.130 1.994 RESID 121 (R): N 122.648 122.648 120.374 2.274 RESID 121 (R): HA 4.262 4.262 4.241 0.021 RESID 121 (R): C 177.934 177.934 178.342 -0.408 RESID 121 (R): CA 61.263 61.263 60.019 1.244 RESID 121 (R): CB 30.398 30.398 29.720 0.678 RESID 122 (S): N 112.283 112.283 113.676 -1.393 RESID 122 (S): HA 4.101 4.101 4.321 -0.220 RESID 122 (S): C 176.528 176.528 176.351 0.177 RESID 122 (S): CA 61.974 61.974 61.448 0.526 RESID 122 (S): CB 62.389 62.389 62.906 -0.517 RESID 123 (H): N 121.322 121.322 121.209 0.113 RESID 123 (H): HA 4.086 4.086 4.357 -0.271 RESID 123 (H): C 177.890 177.890 177.540 0.350 RESID 123 (H): CA 59.262 59.262 58.924 0.338 RESID 123 (H): CB 29.235 29.235 29.615 -0.380 RESID 124 (W): N 120.217 120.217 120.523 -0.306 RESID 124 (W): HA 4.188 4.188 3.871 0.317 RESID 124 (W): C 178.275 178.275 178.022 0.253 RESID 124 (W): CA 60.368 60.368 58.921 1.447 RESID 124 (W): CB 29.688 29.688 29.308 0.380 RESID 125 (K): N 117.737 117.737 117.863 -0.126 RESID 125 (K): HA 4.085 4.085 4.034 0.051 RESID 125 (K): C 176.317 176.317 177.148 -0.831 RESID 125 (K): CA 58.549 58.549 58.530 0.019 RESID 125 (K): CB 32.244 32.244 31.754 0.490 RESID 126 (S): N 111.437 111.437 114.321 -2.884 RESID 126 (S): HA 4.404 4.404 4.529 -0.125 RESID 126 (S): C 174.663 174.663 174.346 0.317 RESID 126 (S): CA 58.816 58.816 59.214 -0.397 RESID 126 (S): CB 64.064 64.064 62.929 1.135 RESID 127 (Q): N 121.065 121.065 120.088 0.977 RESID 127 (Q): HA 4.143 4.143 4.579 -0.436 RESID 127 (Q): C 175.675 175.675 175.474 0.201 RESID 127 (Q): CA 54.598 54.598 54.970 -0.372 RESID 127 (Q): CB 29.016 29.016 30.265 -1.249 RESID 128 (Q): N 122.790 122.790 119.595 3.195 RESID 128 (Q): HA 4.168 4.168 4.400 -0.232 RESID 128 (Q): C 176.252 176.252 176.584 -0.332 RESID 128 (Q): CA 56.279 56.279 56.708 -0.429 RESID 128 (Q): CB 29.123 29.123 29.556 -0.433 RESID 129 (L): N 125.901 125.901 118.237 7.664 RESID 129 (L): HA 4.393 4.393 4.248 0.145 RESID 129 (L): C 177.327 177.327 175.349 1.978 RESID 129 (L): CA 54.367 54.367 55.643 -1.276 RESID 129 (L): CB 43.272 43.272 42.185 1.087 RESID 130 (D): N 123.337 123.337 120.322 3.015 RESID 130 (D): HA 4.527 4.527 4.515 0.012 RESID 130 (D): C 177.425 177.425 176.630 0.795 RESID 130 (D): CA 55.088 55.088 55.715 -0.627 RESID 130 (D): CB 41.968 41.968 40.869 1.099 RESID 131 (S): N 117.891 117.891 113.666 4.225 RESID 131 (S): HA 4.202 4.202 4.031 0.171 RESID 131 (S): C 174.632 174.632 174.715 -0.083 RESID 131 (S): CA 60.465 60.465 61.470 -1.005 RESID 131 (S): CB 63.170 63.170 63.486 -0.316 RESID 132 (N): N 118.046 118.046 116.750 1.296 RESID 132 (N): HA 4.672 4.672 4.532 0.140 RESID 132 (N): C 174.753 174.753 175.057 -0.304 RESID 132 (N): CA 53.673 53.673 53.582 0.091 RESID 132 (N): CB 38.334 38.334 38.509 -0.175 RESID 133 (V): N 121.404 121.404 117.456 3.948 RESID 133 (V): HA 3.787 3.787 3.483 0.304 RESID 133 (V): C 174.893 174.893 174.345 0.548 RESID 133 (V): CA 62.549 62.549 62.758 -0.209 RESID 133 (V): CB 31.879 31.879 31.702 0.177 RESID 134 (T): N 123.751 123.751 117.935 5.816 RESID 134 (T): HA 4.231 4.231 4.315 -0.084 RESID 134 (T): C 173.798 173.798 173.659 0.139 RESID 134 (T): CA 60.795 60.795 62.710 -1.915 RESID 134 (T): CB 69.548 69.548 69.506 0.042 RESID 135 (M): N 126.730 126.730 123.786 2.944 RESID 135 (M): HA 3.330 3.330 4.420 -1.090 RESID 135 (M): C 172.995 172.995 172.776 0.219 RESID 135 (M): CA 53.714 53.714 51.745 1.968 RESID 135 (M): CB 32.175 32.175 34.157 -1.982 RESID 136 (P): HA 4.071 4.071 3.819 0.252 RESID 136 (P): C 175.496 175.496 175.918 -0.422 RESID 136 (P): CA 61.536 61.536 63.014 -1.478 RESID 136 (P): CB 30.477 30.477 30.973 -0.496 RESID 137 (K): N 120.647 120.647 124.001 -3.354 RESID 137 (K): HA 4.252 4.252 3.684 0.568 RESID 137 (K): C 179.964 179.964 178.493 1.471 RESID 137 (K): CA 56.651 56.651 56.693 -0.042 RESID 137 (K): CB 32.293 32.293 32.665 -0.372 RESID 138 (S): N 118.929 118.929 116.054 2.875 RESID 138 (S): HA 4.170 4.170 4.394 -0.224 RESID 138 (S): C 175.171 175.171 175.795 -0.624 RESID 138 (S): CA 63.324 63.324 61.629 1.695 RESID 138 (S): CB 62.860 62.860 62.765 0.095 RESID 139 (E): N 117.137 117.137 118.832 -1.695 RESID 139 (E): HA 4.372 4.372 4.218 0.154 RESID 139 (E): C 175.738 175.738 176.384 -0.646 RESID 139 (E): CA 57.543 57.543 57.680 -0.137 RESID 139 (E): CB 28.801 28.801 29.188 -0.387 RESID 140 (D): N 121.275 121.275 119.751 1.524 RESID 140 (D): HA 4.626 4.626 4.961 -0.335 RESID 140 (D): C 173.775 173.775 175.758 -1.983 RESID 140 (D): CA 52.445 52.445 53.509 -1.064 RESID 140 (D): CB 39.864 39.864 41.531 -1.667 RESID 141 (E): N 127.790 127.790 121.141 6.649 RESID 141 (E): HA 2.317 2.317 4.079 -1.762 RESID 141 (E): C 177.695 177.695 177.953 -0.258 RESID 141 (E): CA 59.241 59.241 60.688 -1.447 RESID 141 (E): CB 29.779 29.779 29.879 -0.100 RESID 142 (E): N 116.405 116.405 119.117 -2.712 RESID 142 (E): HA 3.921 3.921 3.931 -0.010 RESID 142 (E): C 179.454 179.454 178.918 0.536 RESID 142 (E): CA 58.891 58.891 59.449 -0.558 RESID 142 (E): CB 29.018 29.018 28.368 0.650 RESID 143 (G): N 108.715 108.715 107.685 1.030 RESID 143 (G): C 177.624 177.624 176.084 1.540 RESID 143 (G): CA 47.291 47.291 46.077 1.214 RESID 144 (W): N 123.257 123.257 123.430 -0.173 RESID 144 (W): HA 4.178 4.178 4.467 -0.289 RESID 144 (W): C 178.411 178.411 177.780 0.631 RESID 144 (W): CA 61.970 61.970 59.561 2.409 RESID 144 (W): CB 30.110 30.110 29.283 0.827 RESID 145 (K): N 119.430 119.430 116.671 2.759 RESID 145 (K): HA 3.467 3.467 4.064 -0.597 RESID 145 (K): C 177.648 177.648 178.896 -1.248 RESID 145 (K): CA 61.396 61.396 59.444 1.952 RESID 145 (K): CB 32.320 32.320 32.684 -0.364 RESID 146 (K): N 116.685 116.685 118.332 -1.647 RESID 146 (K): HA 3.753 3.753 4.047 -0.294 RESID 146 (K): C 179.491 179.491 178.000 1.491 RESID 146 (K): CA 59.467 59.467 58.739 0.728 RESID 146 (K): CB 32.554 32.554 32.052 0.502 RESID 147 (F): N 122.791 122.791 120.786 2.005 RESID 147 (F): HA 4.148 4.148 4.239 -0.091 RESID 147 (F): C 175.416 175.416 177.867 -2.451 RESID 147 (F): CA 61.782 61.782 60.833 0.949 RESID 147 (F): CB 40.396 40.396 39.462 0.934 RESID 148 (C): N 113.276 113.276 115.933 -2.657 RESID 148 (C): HA 4.021 4.021 4.187 -0.166 RESID 148 (C): C 175.146 175.146 175.769 -0.623 RESID 148 (C): CA 62.265 62.265 60.437 1.828 RESID 148 (C): CB 27.880 27.880 27.750 0.130 RESID 149 (L): N 112.756 112.756 121.471 -8.715 RESID 149 (L): HA 4.218 4.218 4.049 0.169 RESID 149 (L): C 177.534 177.534 176.907 0.627 RESID 149 (L): CA 54.252 54.252 53.716 0.536 RESID 149 (L): CB 41.974 41.974 40.360 1.614 RESID 150 (G): N 107.092 107.092 108.398 -1.306 RESID 150 (G): C 173.375 173.375 174.072 -0.697 RESID 150 (G): CA 44.666 44.666 44.959 -0.293 RESID 151 (E): N 118.364 118.364 123.269 -4.905 RESID 152 (K): HA 4.106 4.106 4.003 0.103 RESID 152 (K): C 178.231 178.231 177.836 0.395 RESID 152 (K): CA 58.885 58.885 58.982 -0.097 RESID 152 (K): CB 32.213 32.213 32.081 0.132 RESID 153 (L): N 119.657 119.657 114.517 5.140 RESID 153 (L): HA 4.385 4.385 4.167 0.218 RESID 153 (L): C 178.463 178.463 178.371 0.092 RESID 153 (L): CA 56.188 56.188 57.007 -0.819 RESID 153 (L): CB 42.157 42.157 41.481 0.676 RESID 154 (C): N 116.158 116.158 117.378 -1.220 RESID 154 (C): HA 4.548 4.548 4.298 0.250 RESID 154 (C): C 174.526 174.526 176.217 -1.691 RESID 154 (C): CA 60.472 60.472 58.880 1.592 RESID 154 (C): CB 27.945 27.945 27.884 0.061 RESID 155 (A): N 124.147 124.147 122.006 2.141 RESID 155 (A): HA 4.380 4.380 4.204 0.176 RESID 155 (A): C 177.391 177.391 176.544 0.847 RESID 155 (A): CA 52.727 52.727 53.472 -0.745 RESID 155 (A): CB 19.354 19.354 18.305 1.049 RESID 156 (D): N 119.603 119.603 116.884 2.719 RESID 156 (D): HA 4.608 4.608 4.615 -0.007 RESID 156 (D): C 176.796 176.796 177.536 -0.740 RESID 156 (D): CA 54.630 54.630 54.080 0.550 RESID 156 (D): CB 41.169 41.169 41.871 -0.702 RESID 157 (G): N 109.205 109.205 111.961 -2.756 RESID 157 (G): C 173.865 173.865 173.651 0.214 RESID 157 (G): CA 45.414 45.414 45.452 -0.038 RESID 158 (A): N 123.588 123.588 123.070 0.518 RESID 158 (A): HA 4.371 4.371 4.575 -0.204 RESID 158 (A): C 177.642 177.642 176.889 0.753 RESID 158 (A): CA 52.464 52.464 52.221 0.243 RESID 158 (A): CB 19.364 19.364 19.628 -0.264 RESID 159 (V): N 118.925 118.925 121.846 -2.921 RESID 159 (V): HA 4.172 4.172 3.729 0.443 RESID 159 (V): C 176.331 176.331 176.181 0.150 RESID 159 (V): CA 62.091 62.091 64.617 -2.526 RESID 159 (V): CB 32.935 32.935 32.069 0.866 RESID 160 (G): N 112.655 112.655 106.851 5.804 RESID 160 (G): C 171.620 171.620 173.510 -1.890 RESID 160 (G): CA 44.473 44.473 44.829 -0.356 RESID 161 (P): HA 4.422 4.422 4.380 0.042 RESID 161 (P): C 176.808 176.808 176.359 0.449 RESID 161 (P): CA 63.101 63.101 64.137 -1.036 RESID 161 (P): CB 32.203 32.203 32.210 -0.007 RESID 162 (A): N 124.348 124.348 119.070 5.278 RESID 162 (A): HA 4.380 4.380 4.433 -0.053 RESID 162 (A): C 178.026 178.026 176.102 1.924 RESID 162 (A): CA 52.450 52.450 52.554 -0.104 RESID 162 (A): CB 19.240 19.240 19.084 0.156 RESID 163 (T): N 113.128 113.128 116.781 -3.653 RESID 163 (T): HA 4.328 4.328 4.328 -0.000 RESID 163 (T): C 174.355 174.355 174.308 0.047 RESID 163 (T): CA 61.670 61.670 62.634 -0.964 RESID 163 (T): CB 69.971 69.971 69.347 0.624 RESID 164 (N): N 120.319 120.319 121.886 -1.567 RESID 164 (N): HA 4.697 4.697 4.810 -0.113 RESID 164 (N): C 174.988 174.988 173.868 1.120 RESID 164 (N): CA 53.427 53.427 52.703 0.724 RESID 164 (N): CB 38.927 38.927 38.229 0.698 RESID 165 (E): N 120.868 120.868 121.990 -1.122 RESID 165 (E): HA 4.289 4.289 4.205 0.084 RESID 165 (E): C 176.177 176.177 176.017 0.160 RESID 165 (E): CA 56.577 56.577 57.413 -0.836 RESID 165 (E): CB 30.417 30.417 29.454 0.963 RESID 166 (S): N 117.833 117.833 121.593 -3.760 RESID 166 (S): HA 4.740 4.740 4.888 -0.148 RESID 166 (S): C 172.694 172.694 173.572 -0.878 RESID 166 (S): CA 56.198 56.198 55.270 0.928 RESID 166 (S): CB 63.407 63.407 63.304 0.103 RESID 167 (P): HA 4.429 4.429 4.320 0.109 RESID 167 (P): C 177.265 177.265 176.632 0.633 RESID 167 (P): CA 63.422 63.422 63.822 -0.400 RESID 167 (P): CB 32.082 32.082 32.082 0.000 RESID 168 (G): N 108.837 108.837 104.226 4.611 RESID 168 (G): C 173.590 173.590 174.354 -0.764 RESID 168 (G): CA 45.059 45.059 44.405 0.654 RESID 169 (I): N 119.691 119.691 120.224 -0.533 RESID 169 (I): HA 4.001 4.001 3.901 0.100 RESID 169 (I): C 175.275 175.275 175.662 -0.387 RESID 169 (I): CA 60.878 60.878 62.961 -2.083 RESID 169 (I): CB 38.625 38.625 38.326 0.299 RESID 170 (D): N 124.583 124.583 115.836 8.747 RESID 170 (D): HA 4.552 4.552 4.535 0.017 RESID 170 (D): C 176.515 176.515 177.428 -0.913 RESID 170 (D): CA 53.250 53.250 54.624 -1.374 RESID 170 (D): CB 40.985 40.985 41.046 -0.061 RESID 171 (Y): N 122.414 122.414 121.189 1.225 RESID 171 (Y): HA 4.135 4.135 4.257 -0.122 RESID 171 (Y): C 177.214 177.214 177.660 -0.446 RESID 171 (Y): CA 58.577 58.577 60.544 -1.967 RESID 171 (Y): CB 36.911 36.911 37.863 -0.952 RESID 172 (V): N 120.335 120.335 116.360 3.975 RESID 172 (V): HA 3.829 3.829 3.935 -0.106 RESID 172 (V): CA 64.861 64.861 63.727 1.134 RESID 172 (V): CB 31.768 31.768 31.650 0.118 RESID 173 (Q): N 118.304 118.304 116.824 1.480 RESID 173 (Q): HA 4.200 4.200 4.436 -0.236 RESID 173 (Q): CA 57.939 57.939 55.818 2.121 RESID 173 (Q): CB 29.689 29.689 29.527 0.162 RESID 174 (I): N 114.015 114.015 119.853 -5.838 RESID 174 (I): HA 4.394 4.394 4.239 0.155 RESID 174 (I): C 175.688 175.688 176.439 -0.751 RESID 174 (I): CA 61.928 61.928 61.047 0.881 RESID 174 (I): CB 39.316 39.316 38.840 0.476 RESID 175 (G): N 112.321 112.321 108.974 3.347 RESID 175 (G): C 172.615 172.615 173.876 -1.261 RESID 175 (G): CA 44.282 44.282 44.973 -0.691 RESID 176 (F): N 122.188 122.188 119.789 2.399 RESID 176 (F): HA 4.188 4.188 4.713 -0.525 RESID 176 (F): C 176.978 176.978 174.446 2.532 RESID 176 (F): CB 38.848 38.848 38.531 0.317 RESID 178 (P): C 174.133 174.133 175.801 -1.668 RESID 178 (P): CA 61.575 61.575 63.468 -1.893 RESID 178 (P): CB 25.894 25.894 32.184 -6.290 RESID 179 (L): N 123.609 123.609 121.693 1.916 RESID 179 (L): HA 3.950 3.950 4.629 -0.679 RESID 179 (L): C 178.367 178.367 177.990 0.377 RESID 179 (L): CA 54.063 54.063 53.252 0.811 RESID 179 (L): CB 40.990 40.990 45.635 -4.645 RESID 180 (L): N 128.572 128.572 119.742 8.830 RESID 180 (L): HA 3.828 3.828 3.970 -0.142 RESID 180 (L): CA 58.807 58.807 57.785 1.022 RESID 180 (L): CB 40.276 40.276 41.624 -1.348 RESID 181 (S): C 174.642 174.642 176.629 -1.987 RESID 181 (S): CA 60.987 60.987 61.095 -0.108 RESID 181 (S): CB 61.741 61.741 61.931 -0.190 RESID 182 (I): N 119.605 119.605 121.584 -1.979 RESID 182 (I): HA 4.149 4.149 3.665 0.484 RESID 182 (I): C 177.877 177.877 177.413 0.464 RESID 182 (I): CA 64.361 64.361 64.835 -0.475 RESID 182 (I): CB 39.646 39.646 37.981 1.665 RESID 183 (V): N 110.797 110.797 117.484 -6.687 RESID 183 (V): HA 4.243 4.243 3.826 0.417 RESID 183 (V): C 179.893 179.893 177.195 2.698 RESID 183 (V): CA 65.075 65.075 64.729 0.346 RESID 183 (V): CB 30.986 30.986 30.962 0.024 RESID 184 (S): N 115.563 115.563 111.472 4.091 RESID 184 (S): HA 4.174 4.174 4.297 -0.123 RESID 184 (S): C 173.984 173.984 175.330 -1.346 RESID 184 (S): CA 62.253 62.253 59.975 2.278 RESID 184 (S): CB 63.338 63.338 63.502 -0.164 RESID 185 (R): N 116.202 116.202 121.502 -5.300 RESID 185 (R): HA 4.243 4.243 4.338 -0.095 RESID 185 (R): C 176.021 176.021 176.432 -0.411 RESID 185 (R): CA 56.203 56.203 56.499 -0.296 RESID 185 (R): CB 31.515 31.515 30.744 0.771 RESID 186 (M): N 119.479 119.479 119.277 0.202 RESID 186 (M): HA 4.416 4.416 4.365 0.051 RESID 186 (M): C 175.734 175.734 175.295 0.439 RESID 186 (M): CA 55.830 55.830 56.006 -0.176 RESID 186 (M): CB 34.738 34.738 33.262 1.476 RESID 187 (N): N 123.186 123.186 120.177 3.009 RESID 187 (N): HA 4.750 4.750 4.671 0.079 RESID 187 (N): C 175.022 175.022 176.514 -1.492 RESID 187 (N): CA 51.625 51.625 53.448 -1.823 RESID 187 (N): CB 37.533 37.533 39.171 -1.638 RESID 188 (Q): N 117.929 117.929 122.071 -4.142 RESID 188 (Q): HA 3.893 3.893 3.987 -0.094 RESID 188 (Q): C 178.714 178.714 178.155 0.559 RESID 188 (Q): CA 59.063 59.063 59.280 -0.217 RESID 188 (Q): CB 28.347 28.347 28.848 -0.501 RESID 189 (A): N 123.962 123.962 121.084 2.878 RESID 189 (A): HA 4.044 4.044 4.150 -0.106 RESID 189 (A): C 180.198 180.198 179.280 0.918 RESID 189 (A): CA 55.111 55.111 54.826 0.285 RESID 189 (A): CB 17.659 17.659 18.309 -0.650 RESID 190 (T): N 117.279 117.279 115.340 1.939 RESID 190 (T): HA 3.710 3.710 3.901 -0.191 RESID 190 (T): C 174.750 174.750 176.726 -1.976 RESID 190 (T): CA 67.393 67.393 65.482 1.911 RESID 190 (T): CB 68.105 68.105 68.524 -0.419 RESID 191 (V): N 122.239 122.239 120.970 1.269 RESID 191 (V): HA 3.186 3.186 3.558 -0.372 RESID 191 (V): C 176.882 176.882 177.332 -0.450 RESID 191 (V): CA 67.527 67.527 65.940 1.587 RESID 191 (V): CB 32.123 32.123 31.711 0.412 RESID 192 (T): N 111.894 111.894 114.915 -3.021 RESID 192 (T): HA 3.459 3.459 4.022 -0.563 RESID 192 (T): C 175.666 175.666 176.649 -0.983 RESID 192 (T): CA 67.533 67.533 66.904 0.629 RESID 192 (T): CB 68.248 68.248 68.389 -0.141 RESID 193 (S): N 118.686 118.686 117.284 1.402 RESID 193 (S): HA 3.713 3.713 4.245 -0.532 RESID 193 (S): C 173.226 173.226 176.374 -3.148 RESID 193 (S): CA 62.746 62.746 61.128 1.618 RESID 193 (S): CB 68.162 68.162 62.907 5.255 RESID 194 (V): N 120.000 120.000 121.240 -1.240 RESID 194 (V): HA 2.900 2.900 3.750 -0.850 RESID 194 (V): C 177.845 177.845 177.085 0.760 RESID 194 (V): CA 66.958 66.958 65.760 1.198 RESID 194 (V): CB 30.114 30.114 31.893 -1.779 RESID 195 (L): N 120.329 120.329 119.232 1.097 RESID 195 (L): HA 3.821 3.821 4.084 -0.263 RESID 195 (L): C 178.974 178.974 177.994 0.980 RESID 195 (L): CA 58.551 58.551 57.818 0.733 RESID 195 (L): CB 41.636 41.636 41.772 -0.136 RESID 196 (E): N 122.806 122.806 119.295 3.511 RESID 196 (E): HA 4.399 4.399 3.983 0.416 RESID 196 (E): C 178.134 178.134 178.702 -0.568 RESID 196 (E): CA 59.992 59.992 59.396 0.596 RESID 196 (E): CB 28.155 28.155 29.197 -1.042 RESID 197 (Y): N 120.410 120.410 120.895 -0.485 RESID 197 (Y): HA 4.657 4.657 4.226 0.431 RESID 197 (Y): C 179.872 179.872 177.991 1.881 RESID 197 (Y): CA 57.821 57.821 61.168 -3.347 RESID 197 (Y): CB 36.786 36.786 38.361 -1.575 RESID 198 (L): N 117.434 117.434 116.851 0.583 RESID 198 (L): HA 4.226 4.226 3.608 0.618 RESID 198 (L): C 179.537 179.537 179.091 0.446 RESID 198 (L): CA 57.633 57.633 57.638 -0.005 RESID 198 (L): CB 40.866 40.866 41.341 -0.475 RESID 199 (S): N 117.148 117.148 113.543 3.605 RESID 199 (S): HA 4.345 4.345 4.200 0.145 RESID 199 (S): C 177.663 177.663 176.767 0.896 RESID 199 (S): CA 62.939 62.939 60.766 2.173 RESID 199 (S): CB 62.782 62.782 62.758 0.024 RESID 200 (N): N 122.493 122.493 120.455 2.038 RESID 200 (N): HA 4.533 4.533 4.485 0.048 RESID 200 (N): C 178.804 178.804 177.185 1.619 RESID 200 (N): CA 55.638 55.638 55.744 -0.106 RESID 200 (N): CB 36.952 36.952 38.311 -1.359 RESID 201 (W): N 122.614 122.614 120.032 2.582 RESID 201 (W): HA 4.282 4.282 4.243 0.039 RESID 201 (W): C 177.974 177.974 176.431 1.543 RESID 201 (W): CA 61.575 61.575 59.949 1.626 RESID 201 (W): CB 29.515 29.515 29.732 -0.217 RESID 202 (F): N 117.552 117.552 115.498 2.054 RESID 202 (F): HA 4.523 4.523 4.335 0.188 RESID 202 (F): C 176.984 176.984 174.186 2.798 RESID 202 (F): CA 55.453 55.453 57.523 -2.071 RESID 202 (F): CB 34.368 34.368 39.525 -5.157 RESID 203 (G): N 105.565 105.565 107.945 -2.380 RESID 203 (G): C 173.537 173.537 174.041 -0.504 RESID 203 (G): CA 46.927 46.927 45.285 1.642 RESID 204 (E): N 114.625 114.625 118.303 -3.678 RESID 204 (E): HA 4.474 4.474 4.022 0.452 RESID 204 (E): C 175.819 175.819 177.096 -1.277 RESID 204 (E): CA 55.343 55.343 57.106 -1.763 RESID 204 (E): CB 31.802 31.802 29.253 2.550 RESID 205 (R): N 120.645 120.645 116.927 3.718 RESID 205 (R): HA 4.474 4.474 4.530 -0.056 RESID 205 (R): C 173.825 173.825 175.297 -1.472 RESID 205 (R): CA 54.214 54.214 55.895 -1.681 RESID 205 (R): CB 32.010 32.010 30.921 1.089 RESID 206 (D): N 116.772 116.772 117.208 -0.436 RESID 206 (D): HA 4.815 4.815 3.971 0.844 RESID 206 (D): C 175.551 175.551 176.015 -0.464 RESID 206 (D): CA 52.886 52.886 52.370 0.516 RESID 206 (D): CB 42.347 42.347 42.346 0.001 RESID 207 (F): N 119.579 119.579 116.159 3.420 RESID 207 (F): HA 4.032 4.032 4.753 -0.721 RESID 207 (F): C 174.703 174.703 174.809 -0.106 RESID 207 (F): CA 60.171 60.171 57.444 2.728 RESID 207 (F): CB 40.892 40.892 40.641 0.251 RESID 208 (T): N 116.552 116.552 117.817 -1.265 RESID 208 (T): HA 4.891 4.891 4.147 0.744 RESID 208 (T): C 173.413 173.413 173.832 -0.419 RESID 208 (T): CA 57.953 57.953 62.331 -4.378 RESID 208 (T): CB 70.342 70.342 68.902 1.440 RESID 209 (P): HA 4.251 4.251 4.534 -0.283 RESID 209 (P): C 177.241 177.241 177.658 -0.417 RESID 209 (P): CA 65.267 65.267 63.936 1.331 RESID 209 (P): CB 32.154 32.154 32.118 0.036 RESID 210 (E): N 115.808 115.808 119.446 -3.638 RESID 210 (E): HA 3.852 3.852 4.209 -0.357 RESID 210 (E): C 179.293 179.293 178.498 0.795 RESID 210 (E): CA 61.174 61.174 58.680 2.494 RESID 210 (E): CB 28.343 28.343 29.453 -1.110 RESID 211 (L): N 117.946 117.946 120.659 -2.713 RESID 211 (L): HA 3.848 3.848 4.159 -0.311 RESID 211 (L): C 178.109 178.109 178.692 -0.583 RESID 211 (L): CA 57.588 57.588 57.609 -0.021 RESID 211 (L): CB 41.805 41.805 41.684 0.121 RESID 212 (G): N 106.403 106.403 106.538 -0.135 RESID 212 (G): C 174.564 174.564 176.051 -1.487 RESID 212 (G): CA 48.868 48.868 47.160 1.708 RESID 213 (R): N 118.309 118.309 121.593 -3.284 RESID 213 (R): HA 2.890 2.890 4.288 -1.398 RESID 213 (R): C 179.327 179.327 178.429 0.898 RESID 213 (R): CA 59.772 59.772 59.450 0.322 RESID 213 (R): CB 29.460 29.460 30.355 -0.895 RESID 214 (W): N 118.741 118.741 120.016 -1.275 RESID 214 (W): HA 3.958 3.958 4.513 -0.555 RESID 214 (W): C 178.237 178.237 178.050 0.187 RESID 214 (W): CA 62.810 62.810 59.366 3.444 RESID 214 (W): CB 30.051 30.051 29.826 0.225 RESID 215 (L): N 117.952 117.952 120.869 -2.917 RESID 215 (L): HA 4.011 4.011 3.868 0.143 RESID 215 (L): C 178.146 178.146 178.226 -0.080 RESID 215 (L): CA 58.689 58.689 58.284 0.405 RESID 215 (L): CB 42.080 42.080 41.591 0.489 RESID 216 (Y): N 117.989 117.989 117.790 0.199 RESID 216 (Y): HA 3.802 3.802 4.085 -0.283 RESID 216 (Y): C 176.129 176.129 177.394 -1.265 RESID 216 (Y): CA 62.616 62.616 62.172 0.444 RESID 216 (Y): CB 40.457 40.457 37.579 2.878 RESID 217 (A): N 119.701 119.701 121.614 -1.913 RESID 217 (A): HA 3.903 3.903 3.940 -0.037 RESID 217 (A): C 179.065 179.065 179.060 0.005 RESID 217 (A): CA 55.265 55.265 54.536 0.729 RESID 217 (A): CB 20.303 20.303 17.665 2.638 RESID 218 (L): N 116.571 116.571 118.270 -1.699 RESID 218 (L): HA 4.018 4.018 4.038 -0.020 RESID 218 (L): C 179.727 179.727 179.343 0.384 RESID 218 (L): CA 58.455 58.455 57.772 0.683 RESID 218 (L): CB 41.090 41.090 41.881 -0.791 RESID 219 (L): N 117.767 117.767 120.203 -2.436 RESID 219 (L): HA 4.033 4.033 3.982 0.051 RESID 219 (L): C 179.957 179.957 179.111 0.846 RESID 219 (L): CA 58.289 58.289 58.075 0.214 RESID 219 (L): CB 41.198 41.198 41.175 0.023 RESID 220 (A): N 120.157 120.157 119.594 0.563 RESID 220 (A): HA 3.634 3.634 4.037 -0.403 RESID 220 (A): C 177.257 177.257 177.615 -0.358 RESID 220 (A): CA 54.629 54.629 54.173 0.456 RESID 220 (A): CB 17.526 17.526 17.793 -0.267 RESID 221 (C): N 112.095 112.095 114.884 -2.789 RESID 221 (C): HA 4.215 4.215 4.410 -0.195 RESID 221 (C): C 175.443 175.443 174.062 1.381 RESID 221 (C): CA 60.730 60.730 58.250 2.480 RESID 221 (C): CB 29.176 29.176 28.727 0.449 RESID 222 (L): N 123.837 123.837 122.572 1.265 RESID 222 (L): HA 4.443 4.443 4.460 -0.017 RESID 222 (L): C 176.700 176.700 175.048 1.652 RESID 222 (L): CA 55.541 55.541 55.080 0.461 RESID 222 (L): CB 43.127 43.127 42.992 0.135 RESID 223 (E): N 127.156 127.156 122.240 4.916 RESID 223 (E): HA 4.287 4.287 4.797 -0.510 RESID 223 (E): C 175.048 175.048 175.147 -0.099 RESID 223 (E): CA 56.599 56.599 54.928 1.671 RESID 223 (E): CB 30.868 30.868 33.362 -2.494 RESID 224 (K): N 119.284 119.284 118.227 1.057 RESID 224 (K): HA 4.442 4.442 4.090 0.351 RESID 224 (K): C 175.151 175.151 174.099 1.052 RESID 224 (K): CA 54.211 54.211 56.414 -2.203 RESID 224 (K): CB 33.633 33.633 30.985 2.648 RESID 225 (P): HA 4.512 4.512 4.458 0.054 RESID 225 (P): C 175.713 175.713 176.583 -0.870 RESID 225 (P): CA 61.820 61.820 63.221 -1.401 RESID 225 (P): CB 34.313 34.313 31.912 2.401 RESID 226 (L): N 122.647 122.647 123.638 -0.991 RESID 226 (L): HA 4.365 4.365 4.745 -0.380 RESID 226 (L): C 178.558 178.558 177.396 1.162 RESID 226 (L): CA 55.079 55.079 53.910 1.169 RESID 226 (L): CB 42.583 42.583 43.459 -0.876 RESID 227 (L): N 125.533 125.533 122.915 2.618 RESID 227 (L): HA 4.563 4.563 4.383 0.180 RESID 227 (L): C 176.406 176.406 177.184 -0.778 RESID 227 (L): CA 53.812 53.812 54.354 -0.542 RESID 227 (L): CB 40.202 40.202 41.572 -1.371 RESID 228 (P): HA 4.295 4.295 4.180 0.115 RESID 228 (P): C 179.449 179.449 178.669 0.780 RESID 228 (P): CA 66.350 66.350 65.656 0.693 RESID 228 (P): CB 31.957 31.957 31.729 0.228 RESID 229 (E): N 116.897 116.897 118.132 -1.235 RESID 229 (E): HA 4.121 4.121 4.048 0.073 RESID 229 (E): C 178.771 178.771 178.680 0.091 RESID 229 (E): CA 59.886 59.886 59.756 0.130 RESID 229 (E): CB 28.516 28.516 28.968 -0.452 RESID 230 (A): N 121.490 121.490 122.351 -0.861 RESID 230 (A): HA 4.063 4.063 4.030 0.033 RESID 230 (A): C 178.464 178.464 179.840 -1.376 RESID 230 (A): CA 54.786 54.786 55.164 -0.379 RESID 230 (A): CB 19.294 19.294 17.967 1.327 RESID 231 (H): N 118.035 118.035 116.759 1.276 RESID 231 (H): HA 4.003 4.003 4.293 -0.290 RESID 231 (H): C 176.548 176.548 177.994 -1.446 RESID 231 (H): CA 60.035 60.035 59.655 0.380 RESID 231 (H): CB 30.636 30.636 29.929 0.707 RESID 232 (S): N 111.430 111.430 115.774 -4.344 RESID 232 (S): HA 4.055 4.055 4.173 -0.118 RESID 232 (S): C 177.604 177.604 176.948 0.656 RESID 232 (S): CA 61.562 61.562 61.548 0.014 RESID 232 (S): CB 62.659 62.659 63.175 -0.516 RESID 233 (L): N 121.487 121.487 121.119 0.368 RESID 233 (L): HA 4.124 4.124 4.007 0.117 RESID 233 (L): C 179.954 179.954 178.574 1.380 RESID 233 (L): CA 57.882 57.882 57.843 0.039 RESID 233 (L): CB 42.690 42.690 42.047 0.643 RESID 234 (I): N 113.730 113.730 115.486 -1.756 RESID 234 (I): HA 4.022 4.022 3.467 0.555 RESID 234 (I): C 177.628 177.628 177.644 -0.016 RESID 234 (I): CA 65.837 65.837 64.490 1.347 RESID 234 (I): CB 36.769 36.769 36.919 -0.150 RESID 235 (R): N 121.994 121.994 119.829 2.165 RESID 235 (R): HA 3.812 3.812 3.867 -0.055 RESID 235 (R): C 178.236 178.236 178.536 -0.300 RESID 235 (R): CA 60.358 60.358 59.516 0.842 RESID 236 (Q): N 119.391 119.391 117.344 2.047 RESID 236 (Q): HA 4.035 4.035 4.046 -0.011 RESID 236 (Q): C 178.759 178.759 178.788 -0.029 RESID 236 (Q): CA 58.802 58.802 58.829 -0.027 RESID 236 (Q): CB 28.119 28.119 28.435 -0.316 RESID 237 (L): N 121.178 121.178 116.430 4.748 RESID 237 (L): HA 4.347 4.347 4.193 0.154 RESID 237 (L): C 179.032 179.032 179.162 -0.130 RESID 237 (L): CA 58.030 58.030 57.445 0.585 RESID 237 (L): CB 42.065 42.065 40.604 1.461 RESID 238 (A): N 121.754 121.754 122.349 -0.595 RESID 238 (A): HA 3.951 3.951 3.938 0.013 RESID 238 (A): C 179.520 179.520 179.840 -0.320 RESID 238 (A): CA 55.894 55.894 54.881 1.013 RESID 238 (A): CB 18.162 18.162 18.293 -0.131 RESID 239 (R): N 118.120 118.120 116.691 1.429 RESID 239 (R): HA 4.010 4.010 4.033 -0.023 RESID 239 (R): C 179.055 179.055 178.511 0.544 RESID 239 (R): CA 59.883 59.883 58.491 1.392 RESID 239 (R): CB 29.546 29.546 29.536 0.010 RESID 240 (R): N 121.372 121.372 118.592 2.780 RESID 240 (R): C 178.491 178.491 178.080 0.411 RESID 240 (R): CA 57.808 57.808 59.290 -1.482 RESID 241 (C): N 116.184 116.184 117.714 -1.530 RESID 241 (C): HA 4.178 4.178 3.990 0.188 RESID 241 (C): C 176.551 176.551 176.430 0.121 RESID 241 (C): CA 64.845 64.845 62.990 1.855 RESID 241 (C): CB 27.364 27.364 27.378 -0.014 RESID 242 (S): N 114.697 114.697 114.185 0.512 RESID 242 (S): HA 3.986 3.986 4.160 -0.174 RESID 242 (S): CA 62.000 62.000 61.889 0.111 RESID 242 (S): CB 62.769 62.769 62.714 0.055 RESID 243 (E): N 122.380 122.380 121.139 1.241 RESID 243 (E): HA 4.023 4.023 4.127 -0.104 RESID 243 (E): C 179.484 179.484 178.946 0.538 RESID 243 (E): CA 59.394 59.394 58.854 0.540 RESID 243 (E): CB 30.009 30.009 29.386 0.624 RESID 244 (V): N 118.336 118.336 118.648 -0.312 RESID 244 (V): HA 3.723 3.723 3.581 0.142 RESID 244 (V): C 178.304 178.304 177.897 0.407 RESID 244 (V): CA 65.967 65.967 66.231 -0.264 RESID 244 (V): CB 31.601 31.601 30.217 1.384 RESID 245 (R): N 120.212 120.212 117.817 2.395 RESID 245 (R): HA 3.728 3.728 4.057 -0.329 RESID 245 (R): C 177.255 177.255 178.616 -1.361 RESID 245 (R): CA 59.586 59.586 58.990 0.596 RESID 245 (R): CB 30.794 30.794 29.765 1.029 RESID 246 (L): N 116.383 116.383 118.506 -2.123 RESID 246 (L): HA 4.189 4.189 4.141 0.048 RESID 246 (L): C 178.279 178.279 177.618 0.661 RESID 246 (L): CA 56.764 56.764 56.284 0.480 RESID 246 (L): CB 42.330 42.330 42.424 -0.094 RESID 247 (L): N 117.433 117.433 117.388 0.045 RESID 247 (L): HA 4.339 4.339 4.325 0.014 RESID 247 (L): C 177.930 177.930 177.485 0.445 RESID 247 (L): CA 55.024 55.024 55.985 -0.961 RESID 247 (L): CB 42.254 42.254 43.057 -0.803 RESID 248 (V): N 118.009 118.009 120.006 -1.997 RESID 248 (V): HA 4.007 4.007 3.798 0.209 RESID 248 (V): C 176.093 176.093 175.668 0.425 RESID 248 (V): CA 62.753 62.753 64.170 -1.417 RESID 248 (V): CB 32.142 32.142 32.230 -0.088 RESID 249 (D): N 123.889 123.889 123.415 0.474 RESID 249 (D): HA 4.639 4.639 4.584 0.055 RESID 249 (D): C 176.171 176.171 176.122 0.049 RESID 249 (D): CA 55.031 55.031 54.993 0.038 RESID 249 (D): CB 42.089 42.089 41.671 0.418 RESID 250 (S): N 113.509 113.509 114.544 -1.035 RESID 250 (S): HA 4.592 4.592 4.633 -0.041 RESID 250 (S): C 174.673 174.673 174.336 0.337 RESID 250 (S): CA 57.626 57.626 57.356 0.270 RESID 250 (S): CB 64.536 64.536 65.884 -1.348 RESID 251 (K): N 123.089 123.089 123.291 -0.202 RESID 251 (K): HA 4.065 4.065 4.113 -0.048 RESID 251 (K): C 175.837 175.837 176.959 -1.122 RESID 251 (K): CA 57.490 57.490 58.307 -0.817 RESID 251 (K): CB 32.100 32.100 32.662 -0.562 RESID 252 (D): N 117.431 117.431 119.199 -1.768 RESID 252 (D): HA 4.624 4.624 4.547 0.077 RESID 252 (D): C 175.468 175.468 176.474 -1.006 RESID 252 (D): CA 54.110 54.110 54.657 -0.547 RESID 252 (D): CB 41.098 41.098 40.321 0.777 RESID 253 (D): N 122.247 122.247 120.242 2.005 RESID 253 (D): HA 4.452 4.452 4.385 0.067 RESID 253 (D): CA 55.120 55.120 55.578 -0.458 RESID 253 (D): CB 43.601 43.601 41.091 2.510 RESID 254 (E): N 126.031 126.031 114.966 11.065 RESID 254 (E): CA 58.628 58.628 59.205 -0.577 RESID 254 (E): CB 29.695 29.695 27.835 1.860 RESID 255 (R): N 119.113 119.113 118.663 0.450 RESID 255 (R): HA 4.187 4.187 4.373 -0.186 RESID 255 (R): C 177.334 177.334 177.961 -0.627 RESID 255 (R): CA 58.540 58.540 58.141 0.399 RESID 256 (V): N 116.595 116.595 121.638 -5.043 RESID 256 (V): HA 3.325 3.325 3.710 -0.385 RESID 256 (V): CA 69.497 69.497 68.441 1.056 RESID 256 (V): CB 29.501 29.501 30.155 -0.654 RESID 257 (P): HA 3.578 3.578 4.160 -0.582 RESID 257 (P): C 177.704 177.704 178.212 -0.508 RESID 257 (P): CA 66.171 66.171 66.100 0.071 RESID 257 (P): CB 31.669 31.669 30.638 1.031 RESID 258 (A): N 117.252 117.252 121.217 -3.965 RESID 258 (A): HA 3.950 3.950 3.972 -0.022 RESID 258 (A): C 179.046 179.046 179.824 -0.778 RESID 258 (A): CA 55.122 55.122 55.052 0.070 RESID 258 (A): CB 21.015 21.015 18.338 2.677 RESID 259 (L): N 117.741 117.741 119.280 -1.539 RESID 259 (L): HA 3.759 3.759 3.936 -0.177 RESID 259 (L): C 178.676 178.676 179.034 -0.358 RESID 259 (L): CA 58.027 58.027 58.461 -0.434 RESID 259 (L): CB 41.256 41.256 41.369 -0.113 RESID 260 (N): N 116.085 116.085 117.653 -1.568 RESID 260 (N): HA 4.182 4.182 4.504 -0.322 RESID 260 (N): C 178.872 178.872 177.905 0.967 RESID 260 (N): CA 55.750 55.750 55.605 0.145 RESID 260 (N): CB 37.615 37.615 38.620 -1.004 RESID 261 (L): N 122.547 122.547 121.094 1.453 RESID 261 (L): HA 4.163 4.163 4.124 0.039 RESID 261 (L): C 176.074 176.074 178.475 -2.401 RESID 261 (L): CA 54.422 54.422 57.698 -3.276 RESID 261 (L): CB 41.084 41.084 42.163 -1.079 RESID 262 (L): N 118.924 118.924 120.113 -1.189 RESID 262 (L): HA 3.913 3.913 4.030 -0.117 RESID 262 (L): C 178.947 178.947 178.951 -0.004 RESID 262 (L): CA 58.994 58.994 57.788 1.206 RESID 262 (L): CB 42.038 42.038 41.208 0.830 RESID 263 (I): N 117.776 117.776 119.105 -1.329 RESID 263 (I): HA 3.429 3.429 3.763 -0.334 RESID 263 (I): C 178.496 178.496 177.454 1.042 RESID 263 (I): CA 66.981 66.981 64.366 2.615 RESID 263 (I): CB 39.130 39.130 37.594 1.536 RESID 264 (C): N 121.278 121.278 116.851 4.427 RESID 264 (C): HA 4.395 4.395 4.060 0.335 RESID 264 (C): C 176.124 176.124 177.024 -0.900 RESID 264 (C): CA 61.571 61.571 64.122 -2.551 RESID 264 (C): CB 25.955 25.955 27.377 -1.422 RESID 265 (L): N 118.506 118.506 120.216 -1.710 RESID 265 (L): HA 3.963 3.963 3.974 -0.011 RESID 265 (L): C 180.274 180.274 178.241 2.033 RESID 265 (L): CA 58.427 58.427 57.851 0.576 RESID 265 (L): CB 40.785 40.785 41.847 -1.062 RESID 266 (V): N 118.351 118.351 118.728 -0.377 RESID 266 (V): HA 3.813 3.813 3.711 0.102 RESID 266 (V): CA 68.205 68.205 66.875 1.330 RESID 266 (V): CB 32.256 32.256 31.364 0.892 RESID 267 (S): N 112.360 112.360 114.035 -1.675 RESID 267 (S): HA 4.051 4.051 4.295 -0.244 RESID 267 (S): C 175.589 175.589 175.457 0.132 RESID 267 (S): CA 60.618 60.618 61.456 -0.838 RESID 267 (S): CB 63.778 63.778 63.230 0.548 RESID 268 (R): N 116.867 116.867 119.377 -2.510 RESID 268 (R): HA 4.580 4.580 4.216 0.364 RESID 268 (R): C 177.681 177.681 178.692 -1.011 RESID 268 (R): CA 56.455 56.455 58.183 -1.728 RESID 268 (R): CB 31.050 31.050 30.475 0.575 RESID 269 (Y): N 119.113 119.113 121.401 -2.288 RESID 269 (Y): HA 4.297 4.297 4.043 0.254 RESID 269 (Y): C 175.992 175.992 176.902 -0.910 RESID 269 (Y): CA 61.927 61.927 61.339 0.588 RESID 269 (Y): CB 39.007 39.007 38.500 0.507 RESID 270 (F): N 113.253 113.253 115.302 -2.049 RESID 270 (F): HA 4.473 4.473 4.485 -0.012 RESID 270 (F): C 175.642 175.642 175.534 0.108 RESID 270 (F): CA 59.203 59.203 59.821 -0.618 RESID 270 (F): CB 38.372 38.372 39.597 -1.225 RESID 271 (D): N 112.615 112.615 115.776 -3.161 RESID 271 (D): HA 4.346 4.346 4.312 0.034 RESID 271 (D): C 175.421 175.421 175.499 -0.078 RESID 271 (D): CA 56.329 56.329 55.421 0.908 RESID 271 (D): CB 39.489 39.489 39.481 0.008 RESID 272 (Q): N 118.604 118.604 119.248 -0.644 RESID 272 (Q): HA 4.756 4.756 4.330 0.426 RESID 272 (Q): C 176.580 176.580 176.652 -0.072 RESID 272 (Q): CA 52.056 52.056 56.087 -4.031 RESID 272 (Q): CB 26.224 26.224 27.898 -1.674 RESID 273 (R): N 120.769 120.769 121.115 -0.346 RESID 273 (R): HA 3.877 3.877 4.185 -0.308 RESID 273 (R): C 177.294 177.294 177.022 0.272 RESID 273 (R): CA 59.150 59.150 56.711 2.439 RESID 273 (R): CB 30.249 30.249 29.978 0.271 RESID 274 (D): N 116.531 116.531 117.810 -1.279 RESID 274 (D): HA 4.394 4.394 4.538 -0.144 RESID 274 (D): C 176.287 176.287 177.029 -0.742 RESID 274 (D): CA 55.013 55.013 56.132 -1.119 RESID 274 (D): CB 38.743 38.743 40.250 -1.507 RESID 275 (L): N 119.449 119.449 118.039 1.410 RESID 275 (L): HA 4.422 4.422 4.495 -0.073 RESID 275 (L): C 175.775 175.775 175.619 0.156 RESID 275 (L): CA 53.986 53.986 53.862 0.124 RESID 275 (L): CB 41.189 41.189 43.595 -2.406 RESID 276 (A): N 120.138 120.138 123.052 -2.914 RESID 276 (A): HA 4.193 4.193 4.077 0.116 RESID 276 (A): C 178.151 178.151 176.536 1.615 RESID 276 (A): CA 52.193 52.193 52.457 -0.264 RESID 276 (A): CB 19.789 19.789 18.943 0.846 RESID 277 (D): N 120.481 120.481 122.628 -2.147 RESID 277 (D): HA 4.675 4.675 4.321 0.354 RESID 277 (D): C 175.832 175.832 176.226 -0.394 RESID 277 (D): CA 54.497 54.497 54.435 0.062 RESID 277 (D): CB 41.128 41.128 39.411 1.717 RESID 278 (E): N 125.411 125.411 123.456 1.955 RESID 278 (E): HA 4.724 4.724 4.334 0.390 RESID 278 (E): C 174.468 174.468 175.859 -1.391 RESID 278 (E): CA 53.412 53.412 54.719 -1.308 RESID 278 (E): CB 30.265 30.265 29.129 1.136 RESID 279 (P): HA 4.401 4.401 4.336 0.065 RESID 279 (P): C 176.774 176.774 177.060 -0.286 RESID 279 (P): CA 63.222 63.222 63.898 -0.676 RESID 279 (P): CB 32.237 32.237 32.139 0.098 RESID 280 (S): N 115.767 115.767 111.790 3.977 RESID 280 (S): HA 4.400 4.400 4.605 -0.205 RESID 280 (S): C 174.367 174.367 173.045 1.322 RESID 280 (S): CA 58.311 58.311 57.970 0.341 RESID 280 (S): CB 63.731 63.731 64.352 -0.621 RESID 281 (L): N 123.948 123.948 119.549 4.399 RESID 281 (L): HA 4.376 4.376 3.951 0.425 RESID 281 (L): C 176.913 176.913 177.116 -0.203 RESID 281 (L): CA 55.022 55.022 55.980 -0.958 RESID 281 (L): CB 42.499 42.499 39.607 2.892 RESID 282 (E): N 121.552 121.552 112.277 9.275 RESID 282 (E): HA 4.247 4.247 3.868 0.379 RESID 282 (E): C 174.914 174.914 176.451 -1.537 RESID 282 (E): CA 56.369 56.369 58.677 -2.308 RESID 282 (E): CB 30.657 30.657 28.281 2.376 N HA C CA CB H RESID 97 (S): 0.773 -0.177 -2.016 -3.787 1.563 ----- RESID 98 (P): ----- -0.021 -0.588 -1.498 1.177 ----- RESID 99 (T): -1.784 0.201 0.036 -2.666 2.426 ----- RESID 100 (L): 2.983 -0.034 0.708 0.335 0.460 ----- RESID 101 (Q): -1.859 0.045 -0.598 0.767 -0.412 ----- RESID 102 (W): 1.758 -0.328 -0.075 3.109 0.203 ----- RESID 103 (Q): -2.806 0.004 -0.461 0.999 -0.954 ----- RESID 104 (Q): -1.248 -0.049 1.116 -0.003 -0.588 ----- RESID 105 (Q): 2.778 0.143 0.308 -0.219 -0.301 ----- RESID 106 (Q): -0.666 -0.168 1.732 -1.195 -2.616 ----- RESID 107 (V): 2.234 -0.364 -0.398 2.957 0.286 ----- RESID 108 (A): 1.837 0.313 1.783 -0.097 -0.176 ----- RESID 109 (Q): 0.194 0.039 0.493 0.369 -0.109 ----- RESID 110 (F): -1.170 0.236 -0.471 -1.095 0.757 ----- RESID 111 (S): -0.693 -0.535 0.680 0.404 0.136 ----- RESID 112 (T): -0.565 -0.204 -0.412 0.413 -0.240 ----- RESID 113 (V): 3.796 -0.204 0.498 0.948 0.993 ----- RESID 114 (R): 0.017 -0.344 0.470 0.426 0.564 ----- RESID 115 (Q): 1.473 0.009 0.580 0.920 0.351 ----- RESID 116 (N): 0.708 0.059 0.379 0.322 -0.908 ----- RESID 117 (V): 3.360 -0.079 1.118 0.570 -0.124 ----- RESID 118 (N): -1.481 -0.083 1.112 0.179 0.464 ----- RESID 119 (K): 0.529 0.067 0.041 -0.008 0.760 ----- RESID 120 (H): -2.297 0.577 -1.778 -1.138 1.994 ----- RESID 121 (R): 2.274 0.021 -0.408 1.244 0.678 ----- RESID 122 (S): -1.393 -0.220 0.177 0.526 -0.517 ----- RESID 123 (H): 0.113 -0.271 0.350 0.338 -0.380 ----- RESID 124 (W): -0.306 0.317 0.253 1.447 0.380 ----- RESID 125 (K): -0.126 0.051 -0.831 0.019 0.490 ----- RESID 126 (S): -2.884 -0.125 0.317 -0.397 1.135 ----- RESID 127 (Q): 0.977 -0.436 0.201 -0.372 -1.249 ----- RESID 128 (Q): 3.195 -0.232 -0.332 -0.429 -0.433 ----- RESID 129 (L): 7.664 0.145 1.978 -1.276 1.087 ----- RESID 130 (D): 3.015 0.012 0.795 -0.627 1.099 ----- RESID 131 (S): 4.225 0.171 -0.083 -1.005 -0.316 ----- RESID 132 (N): 1.296 0.140 -0.304 0.091 -0.175 ----- RESID 133 (V): 3.948 0.304 0.548 -0.209 0.177 ----- RESID 134 (T): 5.816 -0.084 0.139 -1.915 0.042 ----- RESID 135 (M): 2.944 -1.090 0.219 1.968 -1.982 ----- RESID 136 (P): ----- 0.252 -0.422 -1.478 -0.496 ----- RESID 137 (K): -3.354 0.568 1.471 -0.042 -0.372 ----- RESID 138 (S): 2.875 -0.224 -0.624 1.695 0.095 ----- RESID 139 (E): -1.695 0.154 -0.646 -0.137 -0.387 ----- RESID 140 (D): 1.524 -0.335 -1.983 -1.064 -1.667 ----- RESID 141 (E): 6.649 -1.762 -0.258 -1.447 -0.100 ----- RESID 142 (E): -2.712 -0.010 0.536 -0.558 0.650 ----- RESID 143 (G): 1.030 ----- 1.540 1.214 ----- ----- RESID 144 (W): -0.173 -0.289 0.631 2.409 0.827 ----- RESID 145 (K): 2.759 -0.597 -1.248 1.952 -0.364 ----- RESID 146 (K): -1.647 -0.294 1.491 0.728 0.502 ----- RESID 147 (F): 2.005 -0.091 -2.451 0.949 0.934 ----- RESID 148 (C): -2.657 -0.166 -0.623 1.828 0.130 ----- RESID 149 (L): -8.715 0.169 0.627 0.536 1.614 ----- RESID 150 (G): -1.306 ----- -0.697 -0.293 ----- ----- RESID 151 (E): -4.905 ----- ----- ----- ----- ----- RESID 152 (K): ----- 0.103 0.395 -0.097 0.132 ----- RESID 153 (L): 5.140 0.218 0.092 -0.819 0.676 ----- RESID 154 (C): -1.220 0.250 -1.691 1.592 0.061 ----- RESID 155 (A): 2.141 0.176 0.847 -0.745 1.049 ----- RESID 156 (D): 2.719 -0.007 -0.740 0.550 -0.702 ----- RESID 157 (G): -2.756 ----- 0.214 -0.038 ----- ----- RESID 158 (A): 0.518 -0.204 0.753 0.243 -0.264 ----- RESID 159 (V): -2.921 0.443 0.150 -2.526 0.866 ----- RESID 160 (G): 5.804 ----- -1.890 -0.356 ----- ----- RESID 161 (P): ----- 0.042 0.449 -1.036 -0.007 ----- RESID 162 (A): 5.278 -0.053 1.924 -0.104 0.156 ----- RESID 163 (T): -3.653 -0.000 0.047 -0.964 0.624 ----- RESID 164 (N): -1.567 -0.113 1.120 0.724 0.698 ----- RESID 165 (E): -1.122 0.084 0.160 -0.836 0.963 ----- RESID 166 (S): -3.760 -0.148 -0.878 0.928 0.103 ----- RESID 167 (P): ----- 0.109 0.633 -0.400 0.000 ----- RESID 168 (G): 4.611 ----- -0.764 0.654 ----- ----- RESID 169 (I): -0.533 0.100 -0.387 -2.083 0.299 ----- RESID 170 (D): 8.747 0.017 -0.913 -1.374 -0.061 ----- RESID 171 (Y): 1.225 -0.122 -0.446 -1.967 -0.952 ----- RESID 172 (V): 3.975 -0.106 ----- 1.134 0.118 ----- RESID 173 (Q): 1.480 -0.236 ----- 2.121 0.162 ----- RESID 174 (I): -5.838 0.155 -0.751 0.881 0.476 ----- RESID 175 (G): 3.347 ----- -1.261 -0.691 ----- ----- RESID 176 (F): 2.399 -0.525 2.532 ----- 0.317 ----- RESID 178 (P): ----- ----- -1.668 -1.893 -6.290 ----- RESID 179 (L): 1.916 -0.679 0.377 0.811 -4.645 ----- RESID 180 (L): 8.830 -0.142 ----- 1.022 -1.348 ----- RESID 181 (S): ----- ----- -1.987 -0.108 -0.190 ----- RESID 182 (I): -1.979 0.484 0.464 -0.475 1.665 ----- RESID 183 (V): -6.687 0.417 2.698 0.346 0.024 ----- RESID 184 (S): 4.091 -0.123 -1.346 2.278 -0.164 ----- RESID 185 (R): -5.300 -0.095 -0.411 -0.296 0.771 ----- RESID 186 (M): 0.202 0.051 0.439 -0.176 1.476 ----- RESID 187 (N): 3.009 0.079 -1.492 -1.823 -1.638 ----- RESID 188 (Q): -4.142 -0.094 0.559 -0.217 -0.501 ----- RESID 189 (A): 2.878 -0.106 0.918 0.285 -0.650 ----- RESID 190 (T): 1.939 -0.191 -1.976 1.911 -0.419 ----- RESID 191 (V): 1.269 -0.372 -0.450 1.587 0.412 ----- RESID 192 (T): -3.021 -0.563 -0.983 0.629 -0.141 ----- RESID 193 (S): 1.402 -0.532 -3.148 1.618 5.255 ----- RESID 194 (V): -1.240 -0.850 0.760 1.198 -1.779 ----- RESID 195 (L): 1.097 -0.263 0.980 0.733 -0.136 ----- RESID 196 (E): 3.511 0.416 -0.568 0.596 -1.042 ----- RESID 197 (Y): -0.485 0.431 1.881 -3.347 -1.575 ----- RESID 198 (L): 0.583 0.618 0.446 -0.005 -0.475 ----- RESID 199 (S): 3.605 0.145 0.896 2.173 0.024 ----- RESID 200 (N): 2.038 0.048 1.619 -0.106 -1.359 ----- RESID 201 (W): 2.582 0.039 1.543 1.626 -0.217 ----- RESID 202 (F): 2.054 0.188 2.798 -2.071 -5.157 ----- RESID 203 (G): -2.380 ----- -0.504 1.642 ----- ----- RESID 204 (E): -3.678 0.452 -1.277 -1.763 2.550 ----- RESID 205 (R): 3.718 -0.056 -1.472 -1.681 1.089 ----- RESID 206 (D): -0.436 0.844 -0.464 0.516 0.001 ----- RESID 207 (F): 3.420 -0.721 -0.106 2.728 0.251 ----- RESID 208 (T): -1.265 0.744 -0.419 -4.378 1.440 ----- RESID 209 (P): ----- -0.283 -0.417 1.331 0.036 ----- RESID 210 (E): -3.638 -0.357 0.795 2.494 -1.110 ----- RESID 211 (L): -2.713 -0.311 -0.583 -0.021 0.121 ----- RESID 212 (G): -0.135 ----- -1.487 1.708 ----- ----- RESID 213 (R): -3.284 -1.398 0.898 0.322 -0.895 ----- RESID 214 (W): -1.275 -0.555 0.187 3.444 0.225 ----- RESID 215 (L): -2.917 0.143 -0.080 0.405 0.489 ----- RESID 216 (Y): 0.199 -0.283 -1.265 0.444 2.878 ----- RESID 217 (A): -1.913 -0.037 0.005 0.729 2.638 ----- RESID 218 (L): -1.699 -0.020 0.384 0.683 -0.791 ----- RESID 219 (L): -2.436 0.051 0.846 0.214 0.023 ----- RESID 220 (A): 0.563 -0.403 -0.358 0.456 -0.267 ----- RESID 221 (C): -2.789 -0.195 1.381 2.480 0.449 ----- RESID 222 (L): 1.265 -0.017 1.652 0.461 0.135 ----- RESID 223 (E): 4.916 -0.510 -0.099 1.671 -2.494 ----- RESID 224 (K): 1.057 0.351 1.052 -2.203 2.648 ----- RESID 225 (P): ----- 0.054 -0.870 -1.401 2.401 ----- RESID 226 (L): -0.991 -0.380 1.162 1.169 -0.876 ----- RESID 227 (L): 2.618 0.180 -0.778 -0.542 -1.371 ----- RESID 228 (P): ----- 0.115 0.780 0.693 0.228 ----- RESID 229 (E): -1.235 0.073 0.091 0.130 -0.452 ----- RESID 230 (A): -0.861 0.033 -1.376 -0.379 1.327 ----- RESID 231 (H): 1.276 -0.290 -1.446 0.380 0.707 ----- RESID 232 (S): -4.344 -0.118 0.656 0.014 -0.516 ----- RESID 233 (L): 0.368 0.117 1.380 0.039 0.643 ----- RESID 234 (I): -1.756 0.555 -0.016 1.347 -0.150 ----- RESID 235 (R): 2.165 -0.055 -0.300 0.842 ----- ----- RESID 236 (Q): 2.047 -0.011 -0.029 -0.027 -0.316 ----- RESID 237 (L): 4.748 0.154 -0.130 0.585 1.461 ----- RESID 238 (A): -0.595 0.013 -0.320 1.013 -0.131 ----- RESID 239 (R): 1.429 -0.023 0.544 1.392 0.010 ----- RESID 240 (R): 2.780 ----- 0.411 -1.482 ----- ----- RESID 241 (C): -1.530 0.188 0.121 1.855 -0.014 ----- RESID 242 (S): 0.512 -0.174 ----- 0.111 0.055 ----- RESID 243 (E): 1.241 -0.104 0.538 0.540 0.624 ----- RESID 244 (V): -0.312 0.142 0.407 -0.264 1.384 ----- RESID 245 (R): 2.395 -0.329 -1.361 0.596 1.029 ----- RESID 246 (L): -2.123 0.048 0.661 0.480 -0.094 ----- RESID 247 (L): 0.045 0.014 0.445 -0.961 -0.803 ----- RESID 248 (V): -1.997 0.209 0.425 -1.417 -0.088 ----- RESID 249 (D): 0.474 0.055 0.049 0.038 0.418 ----- RESID 250 (S): -1.035 -0.041 0.337 0.270 -1.348 ----- RESID 251 (K): -0.202 -0.048 -1.122 -0.817 -0.562 ----- RESID 252 (D): -1.768 0.077 -1.006 -0.547 0.777 ----- RESID 253 (D): 2.005 0.067 ----- -0.458 2.510 ----- RESID 254 (E): 11.065 ----- ----- -0.577 1.860 ----- RESID 255 (R): 0.450 -0.186 -0.627 0.399 ----- ----- RESID 256 (V): -5.043 -0.385 ----- 1.056 -0.654 ----- RESID 257 (P): ----- -0.582 -0.508 0.071 1.031 ----- RESID 258 (A): -3.965 -0.022 -0.778 0.070 2.677 ----- RESID 259 (L): -1.539 -0.177 -0.358 -0.434 -0.113 ----- RESID 260 (N): -1.568 -0.322 0.967 0.145 -1.004 ----- RESID 261 (L): 1.453 0.039 -2.401 -3.276 -1.079 ----- RESID 262 (L): -1.189 -0.117 -0.004 1.206 0.830 ----- RESID 263 (I): -1.329 -0.334 1.042 2.615 1.536 ----- RESID 264 (C): 4.427 0.335 -0.900 -2.551 -1.422 ----- RESID 265 (L): -1.710 -0.011 2.033 0.576 -1.062 ----- RESID 266 (V): -0.377 0.102 ----- 1.330 0.892 ----- RESID 267 (S): -1.675 -0.244 0.132 -0.838 0.548 ----- RESID 268 (R): -2.510 0.364 -1.011 -1.728 0.575 ----- RESID 269 (Y): -2.288 0.254 -0.910 0.588 0.507 ----- RESID 270 (F): -2.049 -0.012 0.108 -0.618 -1.225 ----- RESID 271 (D): -3.161 0.034 -0.078 0.908 0.008 ----- RESID 272 (Q): -0.644 0.426 -0.072 -4.031 -1.674 ----- RESID 273 (R): -0.346 -0.308 0.272 2.439 0.271 ----- RESID 274 (D): -1.279 -0.144 -0.742 -1.119 -1.507 ----- RESID 275 (L): 1.410 -0.073 0.156 0.124 -2.406 ----- RESID 276 (A): -2.914 0.116 1.615 -0.264 0.846 ----- RESID 277 (D): -2.147 0.354 -0.394 0.062 1.717 ----- RESID 278 (E): 1.955 0.390 -1.391 -1.308 1.136 ----- RESID 279 (P): ----- 0.065 -0.286 -0.676 0.098 ----- RESID 280 (S): 3.977 -0.205 1.322 0.341 -0.621 ----- RESID 281 (L): 4.399 0.425 -0.203 -0.958 2.892 ----- RESID 282 (E): 9.275 0.379 -1.537 -2.308 2.376 ----- DATA CS_STAT_INFO N RMS: 3.087 ppm Count: 173 Average Difference: -0.365 +/- 3.074 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 181 Average Difference: 0.031 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 177 Average Difference: 0.005 +/- 1.030 ppm DATA CS_STAT_INFO CA RMS: 1.347 ppm Count: 184 Average Difference: -0.075 +/- 1.348 ppm DATA CS_STAT_INFO CB RMS: 1.333 ppm Count: 174 Average Difference: -0.098 +/- 1.334 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 96 (Y): HA 4.500 4.500 4.410 0.090 RESID 96 (Y): C 175.185 175.185 178.074 -2.889 RESID 96 (Y): CA 57.577 57.577 58.943 -1.366 RESID 96 (Y): CB 38.975 38.975 38.380 0.595 RESID 97 (S): N 117.165 117.165 115.424 1.741 RESID 97 (S): HA 4.445 4.445 4.464 -0.019 RESID 97 (S): C 172.747 172.747 174.506 -1.759 RESID 97 (S): CA 56.428 56.428 60.443 -4.015 RESID 97 (S): CB 63.554 63.554 62.063 1.491 RESID 98 (P): HA 4.608 4.608 4.652 -0.044 RESID 98 (P): C 177.281 177.281 176.500 0.781 RESID 98 (P): CA 62.243 62.243 62.052 0.191 RESID 98 (P): CB 32.637 32.637 29.935 2.702 RESID 99 (T): N 113.440 113.440 115.936 -2.496 RESID 99 (T): HA 4.243 4.243 3.831 0.412 RESID 99 (T): C 175.850 175.850 175.717 0.133 RESID 99 (T): CA 61.853 61.853 64.377 -2.524 RESID 99 (T): CB 70.651 70.651 68.676 1.975 RESID 100 (L): N 122.812 122.812 121.500 1.312 RESID 100 (L): HA 4.096 4.096 4.005 0.091 RESID 100 (L): C 179.152 179.152 178.634 0.518 RESID 100 (L): CA 58.127 58.127 58.001 0.126 RESID 100 (L): CB 41.270 41.270 41.533 -0.263 RESID 101 (Q): N 117.908 117.908 118.848 -0.940 RESID 101 (Q): HA 4.126 4.126 4.286 -0.160 RESID 101 (Q): C 178.219 178.219 179.082 -0.863 RESID 101 (Q): CA 59.803 59.803 58.930 0.873 RESID 101 (Q): CB 28.137 28.137 28.668 -0.531 RESID 102 (W): N 121.784 121.784 120.389 1.395 RESID 102 (W): HA 4.155 4.155 4.831 -0.676 RESID 102 (W): C 178.685 178.685 179.247 -0.562 RESID 102 (W): CA 62.579 62.579 59.000 3.579 RESID 102 (W): CB 29.029 29.029 29.101 -0.072 RESID 103 (Q): N 117.024 117.024 117.175 -0.151 RESID 103 (Q): HA 3.980 3.980 4.047 -0.067 RESID 103 (Q): C 178.050 178.050 178.812 -0.762 RESID 103 (Q): CA 60.048 60.048 58.744 1.304 RESID 103 (Q): CB 27.808 27.808 28.262 -0.454 RESID 104 (Q): N 117.440 117.440 119.505 -2.065 RESID 104 (Q): HA 3.918 3.918 3.983 -0.065 RESID 104 (Q): C 179.675 179.675 178.503 1.172 RESID 104 (Q): CA 59.003 59.003 58.858 0.145 RESID 104 (Q): CB 28.017 28.017 28.538 -0.521 RESID 105 (Q): N 120.643 120.643 117.892 2.751 RESID 105 (Q): HA 4.048 4.048 3.905 0.143 RESID 105 (Q): C 178.973 178.973 178.726 0.247 RESID 105 (Q): CA 58.756 58.756 58.985 -0.229 RESID 105 (Q): CB 27.881 27.881 28.238 -0.357 RESID 106 (Q): N 117.528 117.528 117.881 -0.353 RESID 106 (Q): HA 3.899 3.899 4.083 -0.184 RESID 106 (Q): C 180.383 180.383 178.472 1.911 RESID 106 (Q): CA 57.248 57.248 58.218 -0.970 RESID 106 (Q): CB 25.974 25.974 28.337 -2.363 RESID 107 (V): N 122.091 122.091 120.258 1.833 RESID 107 (V): HA 3.510 3.510 3.942 -0.432 RESID 107 (V): C 177.335 177.335 177.863 -0.528 RESID 107 (V): CA 67.461 67.461 64.451 3.010 RESID 107 (V): CB 31.668 31.668 31.247 0.421 RESID 108 (A): N 123.158 123.158 121.471 1.687 RESID 108 (A): HA 4.214 4.214 3.921 0.293 RESID 108 (A): C 181.095 181.095 179.402 1.693 RESID 108 (A): CA 55.399 55.399 55.457 -0.058 RESID 108 (A): CB 17.894 17.894 18.125 -0.231 RESID 109 (Q): N 117.356 117.356 117.177 0.179 RESID 109 (Q): HA 4.130 4.130 4.070 0.060 RESID 109 (Q): C 178.527 178.527 178.069 0.458 RESID 109 (Q): CA 58.554 58.554 58.315 0.239 RESID 109 (Q): CB 28.292 28.292 28.284 0.008 RESID 110 (F): N 121.228 121.228 121.364 -0.136 RESID 110 (F): HA 4.414 4.414 4.177 0.237 RESID 110 (F): C 177.032 177.032 177.864 -0.832 RESID 110 (F): CA 60.296 60.296 61.703 -1.407 RESID 110 (F): CB 39.876 39.876 38.952 0.924 RESID 111 (S): N 113.322 113.322 113.798 -0.476 RESID 111 (S): HA 3.831 3.831 4.327 -0.496 RESID 111 (S): C 177.382 177.382 176.425 0.957 RESID 111 (S): CA 62.141 62.141 61.962 0.179 RESID 111 (S): CB 62.815 62.815 63.011 -0.196 RESID 112 (T): N 118.330 118.330 118.641 -0.311 RESID 112 (T): HA 3.919 3.919 4.142 -0.223 RESID 112 (T): C 176.028 176.028 176.322 -0.294 RESID 112 (T): CA 66.668 66.668 66.203 0.465 RESID 112 (T): CB 68.590 68.590 68.844 -0.254 RESID 113 (V): N 124.537 124.537 120.911 3.626 RESID 113 (V): HA 3.634 3.634 3.570 0.064 RESID 113 (V): C 178.449 178.449 177.722 0.727 RESID 113 (V): CA 67.193 67.193 66.483 0.710 RESID 113 (V): CB 31.856 31.856 31.015 0.841 RESID 114 (R): N 118.481 118.481 118.543 -0.062 RESID 114 (R): HA 3.533 3.533 3.991 -0.458 RESID 114 (R): C 179.350 179.350 178.917 0.433 RESID 114 (R): CA 60.002 60.002 59.634 0.368 RESID 114 (R): CB 30.391 30.391 29.908 0.483 RESID 115 (Q): N 119.179 119.179 117.595 1.584 RESID 115 (Q): HA 4.089 4.089 4.098 -0.009 RESID 115 (Q): C 178.700 178.700 177.762 0.938 RESID 115 (Q): CA 58.828 58.828 58.244 0.584 RESID 115 (Q): CB 28.230 28.230 27.876 0.354 RESID 116 (N): N 120.054 120.054 117.976 2.078 RESID 116 (N): HA 4.334 4.334 4.310 0.024 RESID 116 (N): C 178.100 178.100 177.525 0.575 RESID 116 (N): CA 56.052 56.052 55.860 0.192 RESID 116 (N): CB 37.526 37.526 38.252 -0.726 RESID 117 (V): N 122.251 122.251 118.011 4.240 RESID 117 (V): HA 3.699 3.699 3.974 -0.275 RESID 117 (V): C 178.103 178.103 176.951 1.152 RESID 117 (V): CA 66.907 66.907 65.695 1.212 RESID 117 (V): CB 31.575 31.575 31.183 0.392 RESID 118 (N): N 116.050 116.050 117.511 -1.461 RESID 118 (N): HA 4.434 4.434 4.550 -0.116 RESID 118 (N): C 178.086 178.086 177.470 0.616 RESID 118 (N): CA 56.501 56.501 55.597 0.904 RESID 118 (N): CB 38.954 38.954 38.629 0.325 RESID 119 (K): N 119.425 119.425 120.653 -1.228 RESID 119 (K): HA 4.043 4.043 3.998 0.045 RESID 119 (K): C 178.586 178.586 178.777 -0.191 RESID 119 (K): CA 59.138 59.138 59.354 -0.216 RESID 119 (K): CB 32.884 32.884 31.911 0.973 RESID 120 (H): N 114.200 114.200 117.618 -3.418 RESID 120 (H): HA 5.122 5.122 4.912 0.210 RESID 120 (H): C 175.955 175.955 177.601 -1.646 RESID 120 (H): CA 56.461 56.461 57.033 -0.572 RESID 120 (H): CB 31.124 31.124 29.398 1.726 RESID 121 (R): N 122.648 122.648 119.659 2.989 RESID 121 (R): HA 4.262 4.262 4.234 0.028 RESID 121 (R): C 177.934 177.934 178.511 -0.577 RESID 121 (R): CA 61.263 61.263 59.344 1.919 RESID 121 (R): CB 30.398 30.398 29.542 0.856 RESID 122 (S): N 112.283 112.283 113.009 -0.726 RESID 122 (S): HA 4.101 4.101 4.310 -0.209 RESID 122 (S): C 176.528 176.528 176.282 0.246 RESID 122 (S): CA 61.974 61.974 61.404 0.570 RESID 122 (S): CB 62.389 62.389 62.975 -0.586 RESID 123 (H): N 121.322 121.322 120.674 0.648 RESID 123 (H): HA 4.086 4.086 4.377 -0.291 RESID 123 (H): C 177.890 177.890 177.467 0.423 RESID 123 (H): CA 59.262 59.262 58.669 0.593 RESID 123 (H): CB 29.235 29.235 29.500 -0.265 RESID 124 (W): N 120.217 120.217 120.787 -0.570 RESID 124 (W): HA 4.188 4.188 3.782 0.406 RESID 124 (W): C 178.275 178.275 178.029 0.246 RESID 124 (W): CA 60.368 60.368 59.118 1.250 RESID 124 (W): CB 29.688 29.688 29.333 0.355 RESID 125 (K): N 117.737 117.737 117.675 0.062 RESID 125 (K): HA 4.085 4.085 4.076 0.009 RESID 125 (K): C 176.317 176.317 177.424 -1.107 RESID 125 (K): CA 58.549 58.549 58.280 0.269 RESID 125 (K): CB 32.244 32.244 31.552 0.692 RESID 126 (S): N 111.437 111.437 115.232 -3.795 RESID 126 (S): HA 4.404 4.404 4.611 -0.207 RESID 126 (S): C 174.663 174.663 174.210 0.453 RESID 126 (S): CA 58.816 58.816 58.555 0.261 RESID 126 (S): CB 64.064 64.064 62.808 1.256 RESID 127 (Q): N 121.065 121.065 120.048 1.017 RESID 127 (Q): HA 4.143 4.143 4.733 -0.590 RESID 127 (Q): C 175.675 175.675 175.281 0.394 RESID 127 (Q): CA 54.598 54.598 54.379 0.219 RESID 127 (Q): CB 29.016 29.016 30.367 -1.351 RESID 128 (Q): N 122.790 122.790 119.134 3.656 RESID 128 (Q): HA 4.168 4.168 4.346 -0.178 RESID 128 (Q): C 176.252 176.252 176.527 -0.275 RESID 128 (Q): CA 56.279 56.279 54.982 1.297 RESID 128 (Q): CB 29.123 29.123 29.113 0.010 RESID 129 (L): N 125.901 125.901 122.276 3.625 RESID 129 (L): HA 4.393 4.393 3.875 0.518 RESID 129 (L): C 177.327 177.327 175.929 1.398 RESID 129 (L): CA 54.367 54.367 56.096 -1.729 RESID 129 (L): CB 43.272 43.272 40.034 3.238 RESID 130 (D): N 123.337 123.337 120.742 2.595 RESID 130 (D): HA 4.527 4.527 4.480 0.047 RESID 130 (D): C 177.425 177.425 175.553 1.872 RESID 130 (D): CA 55.088 55.088 54.503 0.585 RESID 130 (D): CB 41.968 41.968 43.143 -1.175 RESID 131 (S): N 117.891 117.891 113.829 4.062 RESID 131 (S): HA 4.202 4.202 3.506 0.696 RESID 131 (S): C 174.632 174.632 173.916 0.716 RESID 131 (S): CA 60.465 60.465 59.971 0.493 RESID 131 (S): CB 63.170 63.170 63.583 -0.413 RESID 132 (N): N 118.046 118.046 112.594 5.452 RESID 132 (N): HA 4.672 4.672 4.601 0.071 RESID 132 (N): C 174.753 174.753 174.970 -0.217 RESID 132 (N): CA 53.673 53.673 52.788 0.885 RESID 132 (N): CB 38.334 38.334 39.134 -0.800 RESID 133 (V): N 121.404 121.404 118.192 3.212 RESID 133 (V): HA 3.787 3.787 3.244 0.543 RESID 133 (V): C 174.893 174.893 174.757 0.136 RESID 133 (V): CA 62.549 62.549 63.299 -0.750 RESID 133 (V): CB 31.879 31.879 30.368 1.511 RESID 134 (T): N 123.751 123.751 116.254 7.497 RESID 134 (T): HA 4.231 4.231 4.295 -0.064 RESID 134 (T): C 173.798 173.798 173.554 0.244 RESID 134 (T): CA 60.795 60.795 61.826 -1.031 RESID 134 (T): CB 69.548 69.548 69.055 0.493 RESID 135 (M): N 126.730 126.730 128.339 -1.609 RESID 135 (M): HA 3.330 3.330 4.070 -0.740 RESID 135 (M): C 172.995 172.995 173.593 -0.598 RESID 135 (M): CA 53.714 53.714 50.554 3.160 RESID 135 (M): CB 32.175 32.175 33.227 -1.052 RESID 136 (P): HA 4.071 4.071 4.066 0.005 RESID 136 (P): C 175.496 175.496 176.314 -0.818 RESID 136 (P): CA 61.536 61.536 62.975 -1.439 RESID 136 (P): CB 30.477 30.477 31.928 -1.451 RESID 137 (K): N 120.647 120.647 124.654 -4.007 RESID 137 (K): HA 4.252 4.252 4.090 0.162 RESID 137 (K): C 179.964 179.964 178.410 1.554 RESID 137 (K): CA 56.651 56.651 57.792 -1.141 RESID 137 (K): CB 32.293 32.293 33.167 -0.874 RESID 138 (S): N 118.929 118.929 117.906 1.023 RESID 138 (S): HA 4.170 4.170 4.115 0.055 RESID 138 (S): C 175.171 175.171 175.564 -0.393 RESID 138 (S): CA 63.324 63.324 60.818 2.506 RESID 138 (S): CB 62.860 62.860 62.793 0.067 RESID 139 (E): N 117.137 117.137 118.489 -1.352 RESID 139 (E): HA 4.372 4.372 4.185 0.187 RESID 139 (E): C 175.738 175.738 176.009 -0.271 RESID 139 (E): CA 57.543 57.543 57.180 0.363 RESID 139 (E): CB 28.801 28.801 28.748 0.053 RESID 140 (D): N 121.275 121.275 119.406 1.869 RESID 140 (D): HA 4.626 4.626 4.920 -0.294 RESID 140 (D): C 173.775 173.775 176.227 -2.452 RESID 140 (D): CA 52.445 52.445 53.271 -0.826 RESID 140 (D): CB 39.864 39.864 41.263 -1.399 RESID 141 (E): N 127.790 127.790 122.018 5.772 RESID 141 (E): HA 2.317 2.317 3.694 -1.377 RESID 141 (E): C 177.695 177.695 178.021 -0.326 RESID 141 (E): CA 59.241 59.241 60.753 -1.512 RESID 141 (E): CB 29.779 29.779 29.549 0.230 RESID 142 (E): N 116.405 116.405 119.083 -2.678 RESID 142 (E): HA 3.921 3.921 3.875 0.046 RESID 142 (E): C 179.454 179.454 178.893 0.561 RESID 142 (E): CA 58.891 58.891 58.444 0.447 RESID 142 (E): CB 29.018 29.018 28.959 0.059 RESID 143 (G): N 108.715 108.715 106.832 1.883 RESID 143 (G): C 177.624 177.624 175.734 1.890 RESID 143 (G): CA 47.291 47.291 46.414 0.876 RESID 144 (W): N 123.257 123.257 123.227 0.030 RESID 144 (W): HA 4.178 4.178 4.466 -0.288 RESID 144 (W): C 178.411 178.411 178.927 -0.516 RESID 144 (W): CA 61.970 61.970 59.986 1.984 RESID 144 (W): CB 30.110 30.110 29.081 1.029 RESID 145 (K): N 119.430 119.430 119.269 0.161 RESID 145 (K): HA 3.467 3.467 3.874 -0.407 RESID 145 (K): C 177.648 177.648 178.862 -1.214 RESID 145 (K): CA 61.396 61.396 59.882 1.514 RESID 145 (K): CB 32.320 32.320 31.909 0.411 RESID 146 (K): N 116.685 116.685 117.820 -1.135 RESID 146 (K): HA 3.753 3.753 4.064 -0.311 RESID 146 (K): C 179.491 179.491 178.191 1.300 RESID 146 (K): CA 59.467 59.467 58.737 0.730 RESID 146 (K): CB 32.554 32.554 31.800 0.754 RESID 147 (F): N 122.791 122.791 120.031 2.760 RESID 147 (F): HA 4.148 4.148 4.230 -0.082 RESID 147 (F): C 175.416 175.416 176.706 -1.290 RESID 147 (F): CA 61.782 61.782 60.903 0.879 RESID 147 (F): CB 40.396 40.396 39.389 1.007 RESID 148 (C): N 113.276 113.276 116.546 -3.270 RESID 148 (C): HA 4.021 4.021 4.266 -0.245 RESID 148 (C): C 175.146 175.146 176.161 -1.015 RESID 148 (C): CA 62.265 62.265 62.675 -0.410 RESID 148 (C): CB 27.880 27.880 27.817 0.063 RESID 149 (L): N 112.756 112.756 118.194 -5.438 RESID 149 (L): HA 4.218 4.218 3.074 1.144 RESID 149 (L): C 177.534 177.534 177.043 0.491 RESID 149 (L): CA 54.252 54.252 55.697 -1.444 RESID 149 (L): CB 41.974 41.974 42.307 -0.333 RESID 150 (G): N 107.092 107.092 105.922 1.170 RESID 150 (G): C 173.375 173.375 173.134 0.241 RESID 150 (G): CA 44.666 44.666 44.265 0.401 RESID 151 (E): N 118.364 118.364 119.771 -1.407 RESID 152 (K): HA 4.106 4.106 4.079 0.027 RESID 152 (K): C 178.231 178.231 177.811 0.420 RESID 152 (K): CA 58.885 58.885 58.924 -0.039 RESID 152 (K): CB 32.213 32.213 32.300 -0.086 RESID 153 (L): N 119.657 119.657 115.034 4.623 RESID 153 (L): HA 4.385 4.385 4.098 0.287 RESID 153 (L): C 178.463 178.463 178.160 0.303 RESID 153 (L): CA 56.188 56.188 57.199 -1.011 RESID 153 (L): CB 42.157 42.157 41.319 0.838 RESID 154 (C): N 116.158 116.158 116.524 -0.366 RESID 154 (C): HA 4.548 4.548 4.304 0.244 RESID 154 (C): C 174.526 174.526 176.171 -1.645 RESID 154 (C): CA 60.472 60.472 60.855 -0.383 RESID 154 (C): CB 27.945 27.945 27.320 0.625 RESID 155 (A): N 124.147 124.147 122.427 1.720 RESID 155 (A): HA 4.380 4.380 4.087 0.293 RESID 155 (A): C 177.391 177.391 176.706 0.685 RESID 155 (A): CA 52.727 52.727 54.200 -1.473 RESID 155 (A): CB 19.354 19.354 18.529 0.825 RESID 156 (D): N 119.603 119.603 115.243 4.360 RESID 156 (D): HA 4.608 4.608 4.607 0.001 RESID 156 (D): C 176.796 176.796 176.604 0.192 RESID 156 (D): CA 54.630 54.630 54.425 0.205 RESID 156 (D): CB 41.169 41.169 42.401 -1.232 RESID 157 (G): N 109.205 109.205 108.701 0.504 RESID 157 (G): C 173.865 173.865 172.761 1.104 RESID 157 (G): CA 45.414 45.414 45.443 -0.029 RESID 158 (A): N 123.588 123.588 126.103 -2.515 RESID 158 (A): HA 4.371 4.371 4.549 -0.178 RESID 158 (A): C 177.642 177.642 177.184 0.458 RESID 158 (A): CA 52.464 52.464 51.790 0.674 RESID 158 (A): CB 19.364 19.364 18.371 0.993 RESID 159 (V): N 118.925 118.925 124.699 -5.774 RESID 159 (V): HA 4.172 4.172 3.808 0.364 RESID 159 (V): C 176.331 176.331 176.068 0.263 RESID 159 (V): CA 62.091 62.091 63.835 -1.744 RESID 159 (V): CB 32.935 32.935 30.104 2.831 RESID 160 (G): N 112.655 112.655 114.943 -2.288 RESID 160 (G): C 171.620 171.620 173.094 -1.474 RESID 160 (G): CA 44.473 44.473 46.172 -1.699 RESID 161 (P): HA 4.422 4.422 4.306 0.116 RESID 161 (P): C 176.808 176.808 176.174 0.634 RESID 161 (P): CA 63.101 63.101 63.707 -0.606 RESID 161 (P): CB 32.203 32.203 31.861 0.342 RESID 162 (A): N 124.348 124.348 120.015 4.333 RESID 162 (A): HA 4.380 4.380 4.526 -0.146 RESID 162 (A): C 178.026 178.026 175.837 2.189 RESID 162 (A): CA 52.450 52.450 52.808 -0.358 RESID 162 (A): CB 19.240 19.240 20.412 -1.172 RESID 163 (T): N 113.128 113.128 114.662 -1.534 RESID 163 (T): HA 4.328 4.328 4.620 -0.292 RESID 163 (T): C 174.355 174.355 173.663 0.692 RESID 163 (T): CA 61.670 61.670 62.017 -0.347 RESID 163 (T): CB 69.971 69.971 70.744 -0.773 RESID 164 (N): N 120.319 120.319 121.518 -1.199 RESID 164 (N): HA 4.697 4.697 4.439 0.258 RESID 164 (N): C 174.988 174.988 174.748 0.240 RESID 164 (N): CA 53.427 53.427 53.884 -0.457 RESID 164 (N): CB 38.927 38.927 36.958 1.969 RESID 165 (E): N 120.868 120.868 124.998 -4.130 RESID 165 (E): HA 4.289 4.289 4.485 -0.196 RESID 165 (E): C 176.177 176.177 174.963 1.214 RESID 165 (E): CA 56.577 56.577 56.093 0.484 RESID 165 (E): CB 30.417 30.417 31.929 -1.512 RESID 166 (S): N 117.833 117.833 120.479 -2.646 RESID 166 (S): HA 4.740 4.740 4.876 -0.136 RESID 166 (S): C 172.694 172.694 173.171 -0.477 RESID 166 (S): CA 56.198 56.198 56.000 0.198 RESID 166 (S): CB 63.407 63.407 62.981 0.426 RESID 167 (P): HA 4.429 4.429 4.250 0.179 RESID 167 (P): C 177.265 177.265 177.253 0.012 RESID 167 (P): CA 63.422 63.422 64.335 -0.913 RESID 167 (P): CB 32.082 32.082 32.349 -0.267 RESID 168 (G): N 108.837 108.837 103.344 5.493 RESID 168 (G): C 173.590 173.590 174.979 -1.389 RESID 168 (G): CA 45.059 45.059 45.584 -0.525 RESID 169 (I): N 119.691 119.691 118.365 1.326 RESID 169 (I): HA 4.001 4.001 4.318 -0.317 RESID 169 (I): C 175.275 175.275 174.331 0.944 RESID 169 (I): CA 60.878 60.878 61.397 -0.519 RESID 169 (I): CB 38.625 38.625 39.493 -0.868 RESID 170 (D): N 124.583 124.583 116.592 7.991 RESID 170 (D): HA 4.552 4.552 4.427 0.125 RESID 170 (D): C 176.515 176.515 175.612 0.903 RESID 170 (D): CA 53.250 53.250 54.904 -1.654 RESID 170 (D): CB 40.985 40.985 40.130 0.855 RESID 171 (Y): N 122.414 122.414 119.249 3.165 RESID 171 (Y): HA 4.135 4.135 4.153 -0.018 RESID 171 (Y): C 177.214 177.214 177.716 -0.502 RESID 171 (Y): CA 58.577 58.577 61.180 -2.603 RESID 171 (Y): CB 36.911 36.911 37.822 -0.911 RESID 172 (V): N 120.335 120.335 119.908 0.427 RESID 172 (V): HA 3.829 3.829 3.724 0.105 RESID 172 (V): CA 64.861 64.861 65.925 -1.064 RESID 172 (V): CB 31.768 31.768 31.125 0.643 RESID 173 (Q): N 118.304 118.304 118.897 -0.593 RESID 173 (Q): HA 4.200 4.200 4.146 0.054 RESID 173 (Q): CA 57.939 57.939 58.005 -0.066 RESID 173 (Q): CB 29.689 29.689 27.435 2.254 RESID 174 (I): N 114.015 114.015 115.802 -1.787 RESID 174 (I): HA 4.394 4.394 4.178 0.216 RESID 174 (I): C 175.688 175.688 176.163 -0.475 RESID 174 (I): CA 61.928 61.928 60.837 1.091 RESID 174 (I): CB 39.316 39.316 38.836 0.480 RESID 175 (G): N 112.321 112.321 107.870 4.451 RESID 175 (G): C 172.615 172.615 172.264 0.351 RESID 175 (G): CA 44.282 44.282 44.566 -0.284 RESID 176 (F): N 122.188 122.188 121.758 0.430 RESID 176 (F): HA 4.188 4.188 4.892 -0.704 RESID 176 (F): C 176.978 176.978 174.189 2.789 RESID 176 (F): CB 38.848 38.848 39.063 -0.215 RESID 178 (P): C 174.133 174.133 175.967 -1.834 RESID 178 (P): CA 61.575 61.575 63.310 -1.735 RESID 178 (P): CB 25.894 25.894 32.413 -6.519 RESID 179 (L): N 123.609 123.609 121.468 2.141 RESID 179 (L): HA 3.950 3.950 4.714 -0.764 RESID 179 (L): C 178.367 178.367 178.330 0.037 RESID 179 (L): CA 54.063 54.063 53.856 0.207 RESID 179 (L): CB 40.990 40.990 45.436 -4.446 RESID 180 (L): N 128.572 128.572 119.527 9.045 RESID 180 (L): HA 3.828 3.828 4.008 -0.180 RESID 180 (L): CA 58.807 58.807 58.109 0.698 RESID 180 (L): CB 40.276 40.276 41.796 -1.520 RESID 181 (S): C 174.642 174.642 175.602 -0.960 RESID 181 (S): CA 60.987 60.987 61.200 -0.213 RESID 181 (S): CB 61.741 61.741 62.184 -0.443 RESID 182 (I): N 119.605 119.605 120.934 -1.329 RESID 182 (I): HA 4.149 4.149 3.685 0.464 RESID 182 (I): C 177.877 177.877 178.248 -0.371 RESID 182 (I): CA 64.361 64.361 64.866 -0.505 RESID 182 (I): CB 39.646 39.646 38.380 1.266 RESID 183 (V): N 110.797 110.797 118.775 -7.978 RESID 183 (V): HA 4.243 4.243 3.740 0.503 RESID 183 (V): C 179.893 179.893 177.197 2.696 RESID 183 (V): CA 65.075 65.075 65.692 -0.617 RESID 183 (V): CB 30.986 30.986 31.329 -0.343 RESID 184 (S): N 115.563 115.563 112.602 2.961 RESID 184 (S): HA 4.174 4.174 4.261 -0.088 RESID 184 (S): C 173.984 173.984 175.271 -1.287 RESID 184 (S): CA 62.253 62.253 60.358 1.895 RESID 184 (S): CB 63.338 63.338 63.518 -0.180 RESID 185 (R): N 116.202 116.202 119.159 -2.957 RESID 185 (R): HA 4.243 4.243 4.423 -0.180 RESID 185 (R): C 176.021 176.021 176.512 -0.491 RESID 185 (R): CA 56.203 56.203 55.742 0.461 RESID 185 (R): CB 31.515 31.515 31.131 0.383 RESID 186 (M): N 119.479 119.479 119.646 -0.167 RESID 186 (M): HA 4.416 4.416 4.468 -0.052 RESID 186 (M): C 175.734 175.734 175.527 0.207 RESID 186 (M): CA 55.830 55.830 55.018 0.812 RESID 186 (M): CB 34.738 34.738 32.936 1.802 RESID 187 (N): N 123.186 123.186 122.273 0.913 RESID 187 (N): HA 4.750 4.750 4.724 0.026 RESID 187 (N): C 175.022 175.022 176.286 -1.264 RESID 187 (N): CA 51.625 51.625 54.044 -2.419 RESID 187 (N): CB 37.533 37.533 39.374 -1.841 RESID 188 (Q): N 117.929 117.929 123.215 -5.286 RESID 188 (Q): HA 3.893 3.893 4.013 -0.120 RESID 188 (Q): C 178.714 178.714 177.947 0.767 RESID 188 (Q): CA 59.063 59.063 59.535 -0.472 RESID 188 (Q): CB 28.347 28.347 28.927 -0.580 RESID 189 (A): N 123.962 123.962 120.722 3.240 RESID 189 (A): HA 4.044 4.044 4.230 -0.186 RESID 189 (A): C 180.198 180.198 179.234 0.964 RESID 189 (A): CA 55.111 55.111 54.934 0.178 RESID 189 (A): CB 17.659 17.659 17.833 -0.174 RESID 190 (T): N 117.279 117.279 115.997 1.282 RESID 190 (T): HA 3.710 3.710 3.931 -0.221 RESID 190 (T): C 174.750 174.750 176.855 -2.105 RESID 190 (T): CA 67.393 67.393 66.132 1.261 RESID 190 (T): CB 68.105 68.105 68.568 -0.463 RESID 191 (V): N 122.239 122.239 121.079 1.160 RESID 191 (V): HA 3.186 3.186 3.742 -0.556 RESID 191 (V): C 176.882 176.882 177.801 -0.919 RESID 191 (V): CA 67.527 67.527 66.143 1.384 RESID 191 (V): CB 32.123 32.123 31.851 0.272 RESID 192 (T): N 111.894 111.894 114.616 -2.722 RESID 192 (T): HA 3.459 3.459 4.068 -0.609 RESID 192 (T): C 175.666 175.666 177.021 -1.355 RESID 192 (T): CA 67.533 67.533 66.664 0.869 RESID 192 (T): CB 68.248 68.248 68.582 -0.334 RESID 193 (S): N 118.686 118.686 118.098 0.588 RESID 193 (S): HA 3.713 3.713 4.209 -0.496 RESID 193 (S): C 173.226 173.226 176.511 -3.285 RESID 193 (S): CA 62.746 62.746 61.423 1.323 RESID 193 (S): CB 68.162 68.162 62.732 5.430 RESID 194 (V): N 120.000 120.000 122.438 -2.438 RESID 194 (V): HA 2.900 2.900 3.813 -0.913 RESID 194 (V): C 177.845 177.845 176.932 0.913 RESID 194 (V): CA 66.958 66.958 65.112 1.846 RESID 194 (V): CB 30.114 30.114 31.233 -1.119 RESID 195 (L): N 120.329 120.329 120.308 0.021 RESID 195 (L): HA 3.821 3.821 4.028 -0.207 RESID 195 (L): C 178.974 178.974 178.082 0.892 RESID 195 (L): CA 58.551 58.551 57.320 1.231 RESID 195 (L): CB 41.636 41.636 41.902 -0.266 RESID 196 (E): N 122.806 122.806 119.723 3.083 RESID 196 (E): HA 4.399 4.399 3.939 0.460 RESID 196 (E): C 178.134 178.134 178.634 -0.500 RESID 196 (E): CA 59.992 59.992 59.821 0.171 RESID 196 (E): CB 28.155 28.155 29.437 -1.282 RESID 197 (Y): N 120.410 120.410 120.162 0.248 RESID 197 (Y): HA 4.657 4.657 4.280 0.377 RESID 197 (Y): C 179.872 179.872 177.479 2.393 RESID 197 (Y): CA 57.821 57.821 60.952 -3.131 RESID 197 (Y): CB 36.786 36.786 38.435 -1.649 RESID 198 (L): N 117.434 117.434 118.904 -1.470 RESID 198 (L): HA 4.226 4.226 3.869 0.357 RESID 198 (L): C 179.537 179.537 179.113 0.424 RESID 198 (L): CA 57.633 57.633 57.658 -0.025 RESID 198 (L): CB 40.866 40.866 40.829 0.037 RESID 199 (S): N 117.148 117.148 113.449 3.699 RESID 199 (S): HA 4.345 4.345 4.024 0.321 RESID 199 (S): C 177.663 177.663 176.277 1.386 RESID 199 (S): CA 62.939 62.939 61.216 1.723 RESID 199 (S): CB 62.782 62.782 62.974 -0.192 RESID 200 (N): N 122.493 122.493 118.924 3.569 RESID 200 (N): HA 4.533 4.533 4.400 0.133 RESID 200 (N): C 178.804 178.804 176.468 2.336 RESID 200 (N): CA 55.638 55.638 55.166 0.472 RESID 200 (N): CB 36.952 36.952 38.109 -1.157 RESID 201 (W): N 122.614 122.614 119.484 3.130 RESID 201 (W): HA 4.282 4.282 4.229 0.053 RESID 201 (W): C 177.974 177.974 176.848 1.126 RESID 201 (W): CA 61.575 61.575 60.177 1.398 RESID 201 (W): CB 29.515 29.515 30.209 -0.694 RESID 202 (F): N 117.552 117.552 116.637 0.915 RESID 202 (F): HA 4.523 4.523 4.006 0.517 RESID 202 (F): C 176.984 176.984 175.259 1.725 RESID 202 (F): CA 55.453 55.453 60.008 -4.555 RESID 202 (F): CB 34.368 34.368 37.539 -3.171 RESID 203 (G): N 105.565 105.565 105.413 0.152 RESID 203 (G): C 173.537 173.537 173.759 -0.222 RESID 203 (G): CA 46.927 46.927 45.555 1.372 RESID 204 (E): N 114.625 114.625 117.737 -3.112 RESID 204 (E): HA 4.474 4.474 3.754 0.720 RESID 204 (E): C 175.819 175.819 175.747 0.072 RESID 204 (E): CA 55.343 55.343 56.828 -1.485 RESID 204 (E): CB 31.802 31.802 29.527 2.275 RESID 205 (R): N 120.645 120.645 120.077 0.568 RESID 205 (R): HA 4.474 4.474 3.799 0.675 RESID 205 (R): C 173.825 173.825 174.414 -0.589 RESID 205 (R): CA 54.214 54.214 56.630 -2.416 RESID 205 (R): CB 32.010 32.010 29.859 2.151 RESID 206 (D): N 116.772 116.772 119.530 -2.758 RESID 206 (D): HA 4.815 4.815 4.894 -0.079 RESID 206 (D): C 175.551 175.551 176.632 -1.081 RESID 206 (D): CA 52.886 52.886 54.026 -1.140 RESID 206 (D): CB 42.347 42.347 41.603 0.744 RESID 207 (F): N 119.579 119.579 115.666 3.913 RESID 207 (F): HA 4.032 4.032 4.313 -0.281 RESID 207 (F): C 174.703 174.703 173.410 1.293 RESID 207 (F): CA 60.171 60.171 58.682 1.489 RESID 207 (F): CB 40.892 40.892 38.204 2.688 RESID 208 (T): N 116.552 116.552 119.986 -3.434 RESID 208 (T): HA 4.891 4.891 4.505 0.386 RESID 208 (T): C 173.413 173.413 173.064 0.349 RESID 208 (T): CA 57.953 57.953 60.367 -2.414 RESID 208 (T): CB 70.342 70.342 70.393 -0.051 RESID 209 (P): HA 4.251 4.251 4.663 -0.412 RESID 209 (P): C 177.241 177.241 177.881 -0.640 RESID 209 (P): CA 65.267 65.267 64.216 1.051 RESID 209 (P): CB 32.154 32.154 32.050 0.104 RESID 210 (E): N 115.808 115.808 119.462 -3.654 RESID 210 (E): HA 3.852 3.852 4.149 -0.297 RESID 210 (E): C 179.293 179.293 178.827 0.466 RESID 210 (E): CA 61.174 61.174 58.949 2.225 RESID 210 (E): CB 28.343 28.343 28.921 -0.577 RESID 211 (L): N 117.946 117.946 120.837 -2.891 RESID 211 (L): HA 3.848 3.848 4.071 -0.223 RESID 211 (L): C 178.109 178.109 178.940 -0.831 RESID 211 (L): CA 57.588 57.588 58.398 -0.810 RESID 211 (L): CB 41.805 41.805 41.718 0.087 RESID 212 (G): N 106.403 106.403 105.832 0.571 RESID 212 (G): C 174.564 174.564 175.896 -1.332 RESID 212 (G): CA 48.868 48.868 47.171 1.697 RESID 213 (R): N 118.309 118.309 122.566 -4.257 RESID 213 (R): HA 2.890 2.890 4.283 -1.393 RESID 213 (R): C 179.327 179.327 178.408 0.919 RESID 213 (R): CA 59.772 59.772 59.439 0.333 RESID 213 (R): CB 29.460 29.460 30.165 -0.705 RESID 214 (W): N 118.741 118.741 120.755 -2.014 RESID 214 (W): HA 3.958 3.958 4.546 -0.588 RESID 214 (W): C 178.237 178.237 178.196 0.041 RESID 214 (W): CA 62.810 62.810 59.003 3.807 RESID 214 (W): CB 30.051 30.051 30.236 -0.185 RESID 215 (L): N 117.952 117.952 121.554 -3.602 RESID 215 (L): HA 4.011 4.011 3.728 0.283 RESID 215 (L): C 178.146 178.146 178.267 -0.121 RESID 215 (L): CA 58.689 58.689 58.755 -0.066 RESID 215 (L): CB 42.080 42.080 41.264 0.816 RESID 216 (Y): N 117.989 117.989 116.130 1.859 RESID 216 (Y): HA 3.802 3.802 4.229 -0.427 RESID 216 (Y): C 176.129 176.129 177.781 -1.652 RESID 216 (Y): CA 62.616 62.616 61.737 0.879 RESID 216 (Y): CB 40.457 40.457 36.874 3.583 RESID 217 (A): N 119.701 119.701 121.045 -1.344 RESID 217 (A): HA 3.903 3.903 3.943 -0.040 RESID 217 (A): C 179.065 179.065 179.282 -0.217 RESID 217 (A): CA 55.265 55.265 54.508 0.757 RESID 217 (A): CB 20.303 20.303 17.401 2.902 RESID 218 (L): N 116.571 116.571 119.479 -2.908 RESID 218 (L): HA 4.018 4.018 3.922 0.096 RESID 218 (L): C 179.727 179.727 178.684 1.043 RESID 218 (L): CA 58.455 58.455 57.667 0.788 RESID 218 (L): CB 41.090 41.090 41.811 -0.721 RESID 219 (L): N 117.767 117.767 118.789 -1.022 RESID 219 (L): HA 4.033 4.033 3.823 0.210 RESID 219 (L): C 179.957 179.957 179.552 0.405 RESID 219 (L): CA 58.289 58.289 57.930 0.359 RESID 219 (L): CB 41.198 41.198 40.763 0.435 RESID 220 (A): N 120.157 120.157 120.103 0.054 RESID 220 (A): HA 3.634 3.634 4.155 -0.521 RESID 220 (A): C 177.257 177.257 177.576 -0.319 RESID 220 (A): CA 54.629 54.629 54.319 0.310 RESID 220 (A): CB 17.526 17.526 18.160 -0.634 RESID 221 (C): N 112.095 112.095 114.472 -2.377 RESID 221 (C): HA 4.215 4.215 4.430 -0.215 RESID 221 (C): C 175.443 175.443 174.211 1.232 RESID 221 (C): CA 60.730 60.730 57.863 2.867 RESID 221 (C): CB 29.176 29.176 28.921 0.255 RESID 222 (L): N 123.837 123.837 123.422 0.415 RESID 222 (L): HA 4.443 4.443 4.491 -0.048 RESID 222 (L): C 176.700 176.700 175.604 1.096 RESID 222 (L): CA 55.541 55.541 54.635 0.906 RESID 222 (L): CB 43.127 43.127 41.960 1.167 RESID 223 (E): N 127.156 127.156 122.044 5.112 RESID 223 (E): HA 4.287 4.287 4.708 -0.421 RESID 223 (E): C 175.048 175.048 175.392 -0.344 RESID 223 (E): CA 56.599 56.599 54.762 1.837 RESID 223 (E): CB 30.868 30.868 33.009 -2.141 RESID 224 (K): N 119.284 119.284 117.609 1.675 RESID 224 (K): HA 4.442 4.442 4.126 0.316 RESID 224 (K): C 175.151 175.151 174.083 1.068 RESID 224 (K): CA 54.211 54.211 56.786 -2.575 RESID 224 (K): CB 33.633 33.633 30.922 2.711 RESID 225 (P): HA 4.512 4.512 4.370 0.142 RESID 225 (P): C 175.713 175.713 175.757 -0.044 RESID 225 (P): CA 61.820 61.820 62.929 -1.109 RESID 225 (P): CB 34.313 34.313 32.094 2.219 RESID 226 (L): N 122.647 122.647 123.431 -0.784 RESID 226 (L): HA 4.365 4.365 4.322 0.043 RESID 226 (L): C 178.558 178.558 177.179 1.379 RESID 226 (L): CA 55.079 55.079 53.491 1.588 RESID 226 (L): CB 42.583 42.583 40.649 1.934 RESID 227 (L): N 125.533 125.533 124.823 0.710 RESID 227 (L): HA 4.563 4.563 4.352 0.211 RESID 227 (L): C 176.406 176.406 176.611 -0.205 RESID 227 (L): CA 53.812 53.812 53.997 -0.185 RESID 227 (L): CB 40.202 40.202 41.517 -1.315 RESID 228 (P): HA 4.295 4.295 4.226 0.069 RESID 228 (P): C 179.449 179.449 178.485 0.964 RESID 228 (P): CA 66.350 66.350 65.912 0.438 RESID 228 (P): CB 31.957 31.957 31.676 0.281 RESID 229 (E): N 116.897 116.897 117.053 -0.156 RESID 229 (E): HA 4.121 4.121 4.151 -0.030 RESID 229 (E): C 178.771 178.771 178.681 0.090 RESID 229 (E): CA 59.886 59.886 59.330 0.556 RESID 229 (E): CB 28.516 28.516 28.515 0.002 RESID 230 (A): N 121.490 121.490 123.760 -2.270 RESID 230 (A): HA 4.063 4.063 3.998 0.065 RESID 230 (A): C 178.464 178.464 179.569 -1.105 RESID 230 (A): CA 54.786 54.786 55.059 -0.272 RESID 230 (A): CB 19.294 19.294 18.030 1.264 RESID 231 (H): N 118.035 118.035 116.714 1.321 RESID 231 (H): HA 4.003 4.003 4.393 -0.390 RESID 231 (H): C 176.548 176.548 177.973 -1.425 RESID 231 (H): CA 60.035 60.035 58.195 1.840 RESID 231 (H): CB 30.636 30.636 29.564 1.072 RESID 232 (S): N 111.430 111.430 115.638 -4.208 RESID 232 (S): HA 4.055 4.055 4.227 -0.172 RESID 232 (S): C 177.604 177.604 176.763 0.841 RESID 232 (S): CA 61.562 61.562 61.399 0.163 RESID 232 (S): CB 62.659 62.659 62.898 -0.239 RESID 233 (L): N 121.487 121.487 120.796 0.691 RESID 233 (L): HA 4.124 4.124 4.001 0.123 RESID 233 (L): C 179.954 179.954 178.503 1.451 RESID 233 (L): CA 57.882 57.882 57.903 -0.021 RESID 233 (L): CB 42.690 42.690 41.933 0.757 RESID 234 (I): N 113.730 113.730 115.793 -2.063 RESID 234 (I): HA 4.022 4.022 3.453 0.569 RESID 234 (I): C 177.628 177.628 177.783 -0.155 RESID 234 (I): CA 65.837 65.837 64.568 1.269 RESID 234 (I): CB 36.769 36.769 36.962 -0.193 RESID 235 (R): N 121.994 121.994 119.161 2.833 RESID 235 (R): HA 3.812 3.812 3.913 -0.101 RESID 235 (R): C 178.236 178.236 179.032 -0.796 RESID 235 (R): CA 60.358 60.358 59.633 0.725 RESID 236 (Q): N 119.391 119.391 117.995 1.396 RESID 236 (Q): HA 4.035 4.035 4.050 -0.015 RESID 236 (Q): C 178.759 178.759 178.651 0.108 RESID 236 (Q): CA 58.802 58.802 58.653 0.149 RESID 236 (Q): CB 28.119 28.119 28.455 -0.336 RESID 237 (L): N 121.178 121.178 116.606 4.572 RESID 237 (L): HA 4.347 4.347 4.143 0.204 RESID 237 (L): C 179.032 179.032 179.225 -0.193 RESID 237 (L): CA 58.030 58.030 57.382 0.648 RESID 237 (L): CB 42.065 42.065 40.550 1.515 RESID 238 (A): N 121.754 121.754 122.370 -0.616 RESID 238 (A): HA 3.951 3.951 4.035 -0.084 RESID 238 (A): C 179.520 179.520 179.277 0.243 RESID 238 (A): CA 55.894 55.894 54.708 1.186 RESID 238 (A): CB 18.162 18.162 18.195 -0.033 RESID 239 (R): N 118.120 118.120 116.156 1.964 RESID 239 (R): HA 4.010 4.010 4.101 -0.091 RESID 239 (R): C 179.055 179.055 178.590 0.465 RESID 239 (R): CA 59.883 59.883 58.468 1.415 RESID 239 (R): CB 29.546 29.546 29.755 -0.209 RESID 240 (R): N 121.372 121.372 118.836 2.536 RESID 240 (R): C 178.491 178.491 178.461 0.030 RESID 240 (R): CA 57.808 57.808 57.954 -0.146 RESID 241 (C): N 116.184 116.184 117.955 -1.771 RESID 241 (C): HA 4.178 4.178 4.168 0.011 RESID 241 (C): C 176.551 176.551 176.827 -0.276 RESID 241 (C): CA 64.845 64.845 63.089 1.756 RESID 241 (C): CB 27.364 27.364 27.181 0.183 RESID 242 (S): N 114.697 114.697 115.072 -0.375 RESID 242 (S): HA 3.986 3.986 4.140 -0.154 RESID 242 (S): CA 62.000 62.000 61.624 0.376 RESID 242 (S): CB 62.769 62.769 62.944 -0.175 RESID 243 (E): N 122.380 122.380 121.917 0.463 RESID 243 (E): HA 4.023 4.023 4.090 -0.067 RESID 243 (E): C 179.484 179.484 178.929 0.555 RESID 243 (E): CA 59.394 59.394 59.050 0.344 RESID 243 (E): CB 30.009 30.009 29.587 0.422 RESID 244 (V): N 118.336 118.336 118.750 -0.414 RESID 244 (V): HA 3.723 3.723 3.680 0.043 RESID 244 (V): C 178.304 178.304 178.562 -0.258 RESID 244 (V): CA 65.967 65.967 66.218 -0.251 RESID 244 (V): CB 31.601 31.601 31.184 0.417 RESID 245 (R): N 120.212 120.212 119.466 0.746 RESID 245 (R): HA 3.728 3.728 4.045 -0.317 RESID 245 (R): C 177.255 177.255 178.126 -0.871 RESID 245 (R): CA 59.586 59.586 59.070 0.516 RESID 245 (R): CB 30.794 30.794 29.701 1.093 RESID 246 (L): N 116.383 116.383 119.367 -2.984 RESID 246 (L): HA 4.189 4.189 4.043 0.146 RESID 246 (L): C 178.279 178.279 177.006 1.273 RESID 246 (L): CA 56.764 56.764 57.167 -0.403 RESID 246 (L): CB 42.330 42.330 42.255 0.075 RESID 247 (L): N 117.433 117.433 118.691 -1.258 RESID 247 (L): HA 4.339 4.339 4.460 -0.121 RESID 247 (L): C 177.930 177.930 176.561 1.369 RESID 247 (L): CA 55.024 55.024 54.754 0.270 RESID 247 (L): CB 42.254 42.254 43.028 -0.774 RESID 248 (V): N 118.009 118.009 117.522 0.487 RESID 248 (V): HA 4.007 4.007 3.761 0.246 RESID 248 (V): C 176.093 176.093 176.304 -0.211 RESID 248 (V): CA 62.753 62.753 63.322 -0.569 RESID 248 (V): CB 32.142 32.142 31.275 0.867 RESID 249 (D): N 123.889 123.889 126.105 -2.216 RESID 249 (D): HA 4.639 4.639 4.576 0.063 RESID 249 (D): C 176.171 176.171 176.370 -0.199 RESID 249 (D): CA 55.031 55.031 55.867 -0.837 RESID 249 (D): CB 42.089 42.089 41.628 0.461 RESID 250 (S): N 113.509 113.509 114.797 -1.288 RESID 250 (S): HA 4.592 4.592 4.630 -0.038 RESID 250 (S): C 174.673 174.673 175.020 -0.347 RESID 250 (S): CA 57.626 57.626 57.355 0.271 RESID 250 (S): CB 64.536 64.536 64.560 -0.024 RESID 251 (K): N 123.089 123.089 127.108 -4.019 RESID 251 (K): HA 4.065 4.065 4.028 0.037 RESID 251 (K): C 175.837 175.837 176.595 -0.758 RESID 251 (K): CA 57.490 57.490 58.825 -1.335 RESID 251 (K): CB 32.100 32.100 32.098 0.002 RESID 252 (D): N 117.431 117.431 117.033 0.398 RESID 252 (D): HA 4.624 4.624 4.725 -0.101 RESID 252 (D): C 175.468 175.468 176.176 -0.708 RESID 252 (D): CA 54.110 54.110 54.566 -0.455 RESID 252 (D): CB 41.098 41.098 40.983 0.115 RESID 253 (D): N 122.247 122.247 120.544 1.703 RESID 253 (D): HA 4.452 4.452 4.164 0.288 RESID 253 (D): CA 55.120 55.120 56.904 -1.784 RESID 253 (D): CB 43.601 43.601 40.448 3.153 RESID 254 (E): N 126.031 126.031 116.807 9.224 RESID 254 (E): CA 58.628 58.628 56.909 1.719 RESID 254 (E): CB 29.695 29.695 30.486 -0.791 RESID 255 (R): N 119.113 119.113 119.844 -0.731 RESID 255 (R): HA 4.187 4.187 4.539 -0.352 RESID 255 (R): C 177.334 177.334 177.313 0.021 RESID 255 (R): CA 58.540 58.540 57.460 1.080 RESID 256 (V): N 116.595 116.595 121.308 -4.713 RESID 256 (V): HA 3.325 3.325 3.710 -0.385 RESID 256 (V): CA 69.497 69.497 68.678 0.819 RESID 256 (V): CB 29.501 29.501 29.903 -0.402 RESID 257 (P): HA 3.578 3.578 4.238 -0.660 RESID 257 (P): C 177.704 177.704 178.333 -0.629 RESID 257 (P): CA 66.171 66.171 66.447 -0.276 RESID 257 (P): CB 31.669 31.669 30.784 0.885 RESID 258 (A): N 117.252 117.252 119.889 -2.637 RESID 258 (A): HA 3.950 3.950 4.185 -0.235 RESID 258 (A): C 179.046 179.046 180.115 -1.069 RESID 258 (A): CA 55.122 55.122 55.006 0.116 RESID 258 (A): CB 21.015 21.015 18.287 2.728 RESID 259 (L): N 117.741 117.741 118.617 -0.876 RESID 259 (L): HA 3.759 3.759 4.004 -0.245 RESID 259 (L): C 178.676 178.676 178.787 -0.111 RESID 259 (L): CA 58.027 58.027 57.945 0.082 RESID 259 (L): CB 41.256 41.256 41.979 -0.723 RESID 260 (N): N 116.085 116.085 116.693 -0.608 RESID 260 (N): HA 4.182 4.182 4.539 -0.357 RESID 260 (N): C 178.872 178.872 178.463 0.409 RESID 260 (N): CA 55.750 55.750 56.022 -0.272 RESID 260 (N): CB 37.615 37.615 39.251 -1.635 RESID 261 (L): N 122.547 122.547 122.332 0.215 RESID 261 (L): HA 4.163 4.163 4.116 0.047 RESID 261 (L): C 176.074 176.074 177.672 -1.598 RESID 261 (L): CA 54.422 54.422 58.327 -3.905 RESID 261 (L): CB 41.084 41.084 42.339 -1.254 RESID 262 (L): N 118.924 118.924 115.216 3.708 RESID 262 (L): HA 3.913 3.913 4.319 -0.406 RESID 262 (L): C 178.947 178.947 178.312 0.635 RESID 262 (L): CA 58.994 58.994 56.940 2.054 RESID 262 (L): CB 42.038 42.038 40.577 1.461 RESID 263 (I): N 117.776 117.776 120.917 -3.141 RESID 263 (I): HA 3.429 3.429 3.775 -0.346 RESID 263 (I): C 178.496 178.496 177.638 0.858 RESID 263 (I): CA 66.981 66.981 63.714 3.267 RESID 263 (I): CB 39.130 39.130 36.809 2.321 RESID 264 (C): N 121.278 121.278 118.142 3.136 RESID 264 (C): HA 4.395 4.395 4.225 0.170 RESID 264 (C): C 176.124 176.124 177.488 -1.364 RESID 264 (C): CA 61.571 61.571 63.558 -1.987 RESID 264 (C): CB 25.955 25.955 27.270 -1.315 RESID 265 (L): N 118.506 118.506 121.471 -2.965 RESID 265 (L): HA 3.963 3.963 3.964 -0.001 RESID 265 (L): C 180.274 180.274 178.718 1.556 RESID 265 (L): CA 58.427 58.427 58.211 0.216 RESID 265 (L): CB 40.785 40.785 41.989 -1.204 RESID 266 (V): N 118.351 118.351 117.899 0.452 RESID 266 (V): HA 3.813 3.813 3.785 0.028 RESID 266 (V): CA 68.205 68.205 66.856 1.349 RESID 266 (V): CB 32.256 32.256 31.130 1.126 RESID 267 (S): N 112.360 112.360 114.335 -1.975 RESID 267 (S): HA 4.051 4.051 4.254 -0.203 RESID 267 (S): C 175.589 175.589 176.019 -0.430 RESID 267 (S): CA 60.618 60.618 61.367 -0.749 RESID 267 (S): CB 63.778 63.778 62.998 0.780 RESID 268 (R): N 116.867 116.867 120.226 -3.359 RESID 268 (R): HA 4.580 4.580 4.217 0.363 RESID 268 (R): C 177.681 177.681 178.625 -0.944 RESID 268 (R): CA 56.455 56.455 58.427 -1.972 RESID 268 (R): CB 31.050 31.050 30.538 0.511 RESID 269 (Y): N 119.113 119.113 121.051 -1.938 RESID 269 (Y): HA 4.297 4.297 4.124 0.173 RESID 269 (Y): C 175.992 175.992 176.949 -0.957 RESID 269 (Y): CA 61.927 61.927 61.358 0.569 RESID 269 (Y): CB 39.007 39.007 38.662 0.345 RESID 270 (F): N 113.253 113.253 114.732 -1.479 RESID 270 (F): HA 4.473 4.473 4.669 -0.196 RESID 270 (F): C 175.642 175.642 176.056 -0.414 RESID 270 (F): CA 59.203 59.203 59.549 -0.346 RESID 270 (F): CB 38.372 38.372 39.823 -1.451 RESID 271 (D): N 112.615 112.615 116.246 -3.631 RESID 271 (D): HA 4.346 4.346 4.370 -0.024 RESID 271 (D): C 175.421 175.421 175.806 -0.385 RESID 271 (D): CA 56.329 56.329 55.681 0.648 RESID 271 (D): CB 39.489 39.489 39.474 0.015 RESID 272 (Q): N 118.604 118.604 119.290 -0.686 RESID 272 (Q): HA 4.756 4.756 4.110 0.646 RESID 272 (Q): C 176.580 176.580 176.863 -0.283 RESID 272 (Q): CA 52.056 52.056 56.426 -4.370 RESID 272 (Q): CB 26.224 26.224 27.316 -1.092 RESID 273 (R): N 120.769 120.769 121.738 -0.969 RESID 273 (R): HA 3.877 3.877 4.058 -0.181 RESID 273 (R): C 177.294 177.294 176.537 0.757 RESID 273 (R): CA 59.150 59.150 58.290 0.860 RESID 273 (R): CB 30.249 30.249 29.723 0.526 RESID 274 (D): N 116.531 116.531 118.764 -2.233 RESID 274 (D): HA 4.394 4.394 4.484 -0.090 RESID 274 (D): C 176.287 176.287 177.301 -1.014 RESID 274 (D): CA 55.013 55.013 56.783 -1.770 RESID 274 (D): CB 38.743 38.743 40.386 -1.643 RESID 275 (L): N 119.449 119.449 118.485 0.964 RESID 275 (L): HA 4.422 4.422 4.349 0.073 RESID 275 (L): C 175.775 175.775 177.424 -1.649 RESID 275 (L): CA 53.986 53.986 54.629 -0.643 RESID 275 (L): CB 41.189 41.189 42.227 -1.038 RESID 276 (A): N 120.138 120.138 120.289 -0.151 RESID 276 (A): HA 4.193 4.193 3.997 0.196 RESID 276 (A): C 178.151 178.151 177.322 0.829 RESID 276 (A): CA 52.193 52.193 53.873 -1.680 RESID 276 (A): CB 19.789 19.789 18.991 0.798 RESID 277 (D): N 120.481 120.481 116.925 3.556 RESID 277 (D): HA 4.675 4.675 4.221 0.454 RESID 277 (D): C 175.832 175.832 176.108 -0.276 RESID 277 (D): CA 54.497 54.497 56.349 -1.852 RESID 277 (D): CB 41.128 41.128 39.881 1.247 RESID 278 (E): N 125.411 125.411 121.061 4.350 RESID 278 (E): HA 4.724 4.724 4.585 0.139 RESID 278 (E): C 174.468 174.468 175.620 -1.152 RESID 278 (E): CA 53.412 53.412 54.911 -1.499 RESID 278 (E): CB 30.265 30.265 29.767 0.498 RESID 279 (P): HA 4.401 4.401 4.335 0.066 RESID 279 (P): C 176.774 176.774 176.924 -0.150 RESID 279 (P): CA 63.222 63.222 64.304 -1.082 RESID 279 (P): CB 32.237 32.237 31.771 0.466 RESID 280 (S): N 115.767 115.767 112.410 3.357 RESID 280 (S): HA 4.400 4.400 4.702 -0.302 RESID 280 (S): C 174.367 174.367 174.623 -0.256 RESID 280 (S): CA 58.311 58.311 57.274 1.037 RESID 280 (S): CB 63.731 63.731 62.714 1.017 RESID 281 (L): N 123.948 123.948 121.453 2.495 RESID 281 (L): HA 4.376 4.376 4.106 0.270 RESID 281 (L): C 176.913 176.913 177.343 -0.430 RESID 281 (L): CA 55.022 55.022 57.866 -2.844 RESID 281 (L): CB 42.499 42.499 39.871 2.627 RESID 282 (E): N 121.552 121.552 118.385 3.167 RESID 282 (E): HA 4.247 4.247 4.179 0.068 RESID 282 (E): C 174.914 174.914 176.927 -2.013 RESID 282 (E): CA 56.369 56.369 57.908 -1.539 RESID 282 (E): CB 30.657 30.657 30.108 0.549 N HA C CA CB H RESID 97 (S): 1.741 -0.019 -1.759 -4.015 1.491 ----- RESID 98 (P): ----- -0.044 0.781 0.191 2.702 ----- RESID 99 (T): -2.496 0.412 0.133 -2.524 1.975 ----- RESID 100 (L): 1.312 0.091 0.518 0.126 -0.263 ----- RESID 101 (Q): -0.940 -0.160 -0.863 0.873 -0.531 ----- RESID 102 (W): 1.395 -0.676 -0.562 3.579 -0.072 ----- RESID 103 (Q): -0.151 -0.067 -0.762 1.304 -0.454 ----- RESID 104 (Q): -2.065 -0.065 1.172 0.145 -0.521 ----- RESID 105 (Q): 2.751 0.143 0.247 -0.229 -0.357 ----- RESID 106 (Q): -0.353 -0.184 1.911 -0.970 -2.363 ----- RESID 107 (V): 1.833 -0.432 -0.528 3.010 0.421 ----- RESID 108 (A): 1.687 0.293 1.693 -0.058 -0.231 ----- RESID 109 (Q): 0.179 0.060 0.458 0.239 0.008 ----- RESID 110 (F): -0.136 0.237 -0.832 -1.407 0.924 ----- RESID 111 (S): -0.476 -0.496 0.957 0.179 -0.196 ----- RESID 112 (T): -0.311 -0.223 -0.294 0.465 -0.254 ----- RESID 113 (V): 3.626 0.064 0.727 0.710 0.841 ----- RESID 114 (R): -0.062 -0.458 0.433 0.368 0.483 ----- RESID 115 (Q): 1.584 -0.009 0.938 0.584 0.354 ----- RESID 116 (N): 2.078 0.024 0.575 0.192 -0.726 ----- RESID 117 (V): 4.240 -0.275 1.152 1.212 0.392 ----- RESID 118 (N): -1.461 -0.116 0.616 0.904 0.325 ----- RESID 119 (K): -1.228 0.045 -0.191 -0.216 0.973 ----- RESID 120 (H): -3.418 0.210 -1.646 -0.572 1.726 ----- RESID 121 (R): 2.989 0.028 -0.577 1.919 0.856 ----- RESID 122 (S): -0.726 -0.209 0.246 0.570 -0.586 ----- RESID 123 (H): 0.648 -0.291 0.423 0.593 -0.265 ----- RESID 124 (W): -0.570 0.406 0.246 1.250 0.355 ----- RESID 125 (K): 0.062 0.009 -1.107 0.269 0.692 ----- RESID 126 (S): -3.795 -0.207 0.453 0.261 1.256 ----- RESID 127 (Q): 1.017 -0.590 0.394 0.219 -1.351 ----- RESID 128 (Q): 3.656 -0.178 -0.275 1.297 0.010 ----- RESID 129 (L): 3.625 0.518 1.398 -1.729 3.238 ----- RESID 130 (D): 2.595 0.047 1.872 0.585 -1.175 ----- RESID 131 (S): 4.062 0.696 0.716 0.493 -0.413 ----- RESID 132 (N): 5.452 0.071 -0.217 0.885 -0.800 ----- RESID 133 (V): 3.212 0.543 0.136 -0.750 1.511 ----- RESID 134 (T): 7.497 -0.064 0.244 -1.031 0.493 ----- RESID 135 (M): -1.609 -0.740 -0.598 3.160 -1.052 ----- RESID 136 (P): ----- 0.005 -0.818 -1.439 -1.451 ----- RESID 137 (K): -4.007 0.162 1.554 -1.141 -0.874 ----- RESID 138 (S): 1.023 0.055 -0.393 2.506 0.067 ----- RESID 139 (E): -1.352 0.187 -0.271 0.363 0.053 ----- RESID 140 (D): 1.869 -0.294 -2.452 -0.826 -1.399 ----- RESID 141 (E): 5.772 -1.377 -0.326 -1.512 0.230 ----- RESID 142 (E): -2.678 0.046 0.561 0.447 0.059 ----- RESID 143 (G): 1.883 ----- 1.890 0.876 ----- ----- RESID 144 (W): 0.030 -0.288 -0.516 1.984 1.029 ----- RESID 145 (K): 0.161 -0.407 -1.214 1.514 0.411 ----- RESID 146 (K): -1.135 -0.311 1.300 0.730 0.754 ----- RESID 147 (F): 2.760 -0.082 -1.290 0.879 1.007 ----- RESID 148 (C): -3.270 -0.245 -1.015 -0.410 0.063 ----- RESID 149 (L): -5.438 1.144 0.491 -1.444 -0.333 ----- RESID 150 (G): 1.170 ----- 0.241 0.401 ----- ----- RESID 151 (E): -1.407 ----- ----- ----- ----- ----- RESID 152 (K): ----- 0.027 0.420 -0.039 -0.086 ----- RESID 153 (L): 4.623 0.287 0.303 -1.011 0.838 ----- RESID 154 (C): -0.366 0.244 -1.645 -0.383 0.625 ----- RESID 155 (A): 1.720 0.293 0.685 -1.473 0.825 ----- RESID 156 (D): 4.360 0.001 0.192 0.205 -1.232 ----- RESID 157 (G): 0.504 ----- 1.104 -0.029 ----- ----- RESID 158 (A): -2.515 -0.178 0.458 0.674 0.993 ----- RESID 159 (V): -5.774 0.364 0.263 -1.744 2.831 ----- RESID 160 (G): -2.288 ----- -1.474 -1.699 ----- ----- RESID 161 (P): ----- 0.116 0.634 -0.606 0.342 ----- RESID 162 (A): 4.333 -0.146 2.189 -0.358 -1.172 ----- RESID 163 (T): -1.534 -0.292 0.692 -0.347 -0.773 ----- RESID 164 (N): -1.199 0.258 0.240 -0.457 1.969 ----- RESID 165 (E): -4.130 -0.196 1.214 0.484 -1.512 ----- RESID 166 (S): -2.646 -0.136 -0.477 0.198 0.426 ----- RESID 167 (P): ----- 0.179 0.012 -0.913 -0.267 ----- RESID 168 (G): 5.493 ----- -1.389 -0.525 ----- ----- RESID 169 (I): 1.326 -0.317 0.944 -0.519 -0.868 ----- RESID 170 (D): 7.991 0.125 0.903 -1.654 0.855 ----- RESID 171 (Y): 3.165 -0.018 -0.502 -2.603 -0.911 ----- RESID 172 (V): 0.427 0.105 ----- -1.064 0.643 ----- RESID 173 (Q): -0.593 0.054 ----- -0.066 2.254 ----- RESID 174 (I): -1.787 0.216 -0.475 1.091 0.480 ----- RESID 175 (G): 4.451 ----- 0.351 -0.284 ----- ----- RESID 176 (F): 0.430 -0.704 2.789 ----- -0.215 ----- RESID 178 (P): ----- ----- -1.834 -1.735 -6.519 ----- RESID 179 (L): 2.141 -0.764 0.037 0.207 -4.446 ----- RESID 180 (L): 9.045 -0.180 ----- 0.698 -1.520 ----- RESID 181 (S): ----- ----- -0.960 -0.213 -0.443 ----- RESID 182 (I): -1.329 0.464 -0.371 -0.505 1.266 ----- RESID 183 (V): -7.978 0.503 2.696 -0.617 -0.343 ----- RESID 184 (S): 2.961 -0.088 -1.287 1.895 -0.180 ----- RESID 185 (R): -2.957 -0.180 -0.491 0.461 0.383 ----- RESID 186 (M): -0.167 -0.052 0.207 0.812 1.802 ----- RESID 187 (N): 0.913 0.026 -1.264 -2.419 -1.841 ----- RESID 188 (Q): -5.286 -0.120 0.767 -0.472 -0.580 ----- RESID 189 (A): 3.240 -0.186 0.964 0.178 -0.174 ----- RESID 190 (T): 1.282 -0.221 -2.105 1.261 -0.463 ----- RESID 191 (V): 1.160 -0.556 -0.919 1.384 0.272 ----- RESID 192 (T): -2.722 -0.609 -1.355 0.869 -0.334 ----- RESID 193 (S): 0.588 -0.496 -3.285 1.323 5.430 ----- RESID 194 (V): -2.438 -0.913 0.913 1.846 -1.119 ----- RESID 195 (L): 0.021 -0.207 0.892 1.231 -0.266 ----- RESID 196 (E): 3.083 0.460 -0.500 0.171 -1.282 ----- RESID 197 (Y): 0.248 0.377 2.393 -3.131 -1.649 ----- RESID 198 (L): -1.470 0.357 0.424 -0.025 0.037 ----- RESID 199 (S): 3.699 0.321 1.386 1.723 -0.192 ----- RESID 200 (N): 3.569 0.133 2.336 0.472 -1.157 ----- RESID 201 (W): 3.130 0.053 1.126 1.398 -0.694 ----- RESID 202 (F): 0.915 0.517 1.725 -4.555 -3.171 ----- RESID 203 (G): 0.152 ----- -0.222 1.372 ----- ----- RESID 204 (E): -3.112 0.720 0.072 -1.485 2.275 ----- RESID 205 (R): 0.568 0.675 -0.589 -2.416 2.151 ----- RESID 206 (D): -2.758 -0.079 -1.081 -1.140 0.744 ----- RESID 207 (F): 3.913 -0.281 1.293 1.489 2.688 ----- RESID 208 (T): -3.434 0.386 0.349 -2.414 -0.051 ----- RESID 209 (P): ----- -0.412 -0.640 1.051 0.104 ----- RESID 210 (E): -3.654 -0.297 0.466 2.225 -0.577 ----- RESID 211 (L): -2.891 -0.223 -0.831 -0.810 0.087 ----- RESID 212 (G): 0.571 ----- -1.332 1.697 ----- ----- RESID 213 (R): -4.257 -1.393 0.919 0.333 -0.705 ----- RESID 214 (W): -2.014 -0.588 0.041 3.807 -0.185 ----- RESID 215 (L): -3.602 0.283 -0.121 -0.066 0.816 ----- RESID 216 (Y): 1.859 -0.427 -1.652 0.879 3.583 ----- RESID 217 (A): -1.344 -0.040 -0.217 0.757 2.902 ----- RESID 218 (L): -2.908 0.096 1.043 0.788 -0.721 ----- RESID 219 (L): -1.022 0.210 0.405 0.359 0.435 ----- RESID 220 (A): 0.054 -0.521 -0.319 0.310 -0.634 ----- RESID 221 (C): -2.377 -0.215 1.232 2.867 0.255 ----- RESID 222 (L): 0.415 -0.048 1.096 0.906 1.167 ----- RESID 223 (E): 5.112 -0.421 -0.344 1.837 -2.141 ----- RESID 224 (K): 1.675 0.316 1.068 -2.575 2.711 ----- RESID 225 (P): ----- 0.142 -0.044 -1.109 2.219 ----- RESID 226 (L): -0.784 0.043 1.379 1.588 1.934 ----- RESID 227 (L): 0.710 0.211 -0.205 -0.185 -1.315 ----- RESID 228 (P): ----- 0.069 0.964 0.438 0.281 ----- RESID 229 (E): -0.156 -0.030 0.090 0.556 0.002 ----- RESID 230 (A): -2.270 0.065 -1.105 -0.272 1.264 ----- RESID 231 (H): 1.321 -0.390 -1.425 1.840 1.072 ----- RESID 232 (S): -4.208 -0.172 0.841 0.163 -0.239 ----- RESID 233 (L): 0.691 0.123 1.451 -0.021 0.757 ----- RESID 234 (I): -2.063 0.569 -0.155 1.269 -0.193 ----- RESID 235 (R): 2.833 -0.101 -0.796 0.725 ----- ----- RESID 236 (Q): 1.396 -0.015 0.108 0.149 -0.336 ----- RESID 237 (L): 4.572 0.204 -0.193 0.648 1.515 ----- RESID 238 (A): -0.616 -0.084 0.243 1.186 -0.033 ----- RESID 239 (R): 1.964 -0.091 0.465 1.415 -0.209 ----- RESID 240 (R): 2.536 ----- 0.030 -0.146 ----- ----- RESID 241 (C): -1.771 0.011 -0.276 1.756 0.183 ----- RESID 242 (S): -0.375 -0.154 ----- 0.376 -0.175 ----- RESID 243 (E): 0.463 -0.067 0.555 0.344 0.422 ----- RESID 244 (V): -0.414 0.043 -0.258 -0.251 0.417 ----- RESID 245 (R): 0.746 -0.317 -0.871 0.516 1.093 ----- RESID 246 (L): -2.984 0.146 1.273 -0.403 0.075 ----- RESID 247 (L): -1.258 -0.121 1.369 0.270 -0.774 ----- RESID 248 (V): 0.487 0.246 -0.211 -0.569 0.867 ----- RESID 249 (D): -2.216 0.063 -0.199 -0.837 0.461 ----- RESID 250 (S): -1.288 -0.038 -0.347 0.271 -0.024 ----- RESID 251 (K): -4.019 0.037 -0.758 -1.335 0.002 ----- RESID 252 (D): 0.398 -0.101 -0.708 -0.455 0.115 ----- RESID 253 (D): 1.703 0.288 ----- -1.784 3.153 ----- RESID 254 (E): 9.224 ----- ----- 1.719 -0.791 ----- RESID 255 (R): -0.731 -0.352 0.021 1.080 ----- ----- RESID 256 (V): -4.713 -0.385 ----- 0.819 -0.402 ----- RESID 257 (P): ----- -0.660 -0.629 -0.276 0.885 ----- RESID 258 (A): -2.637 -0.235 -1.069 0.116 2.728 ----- RESID 259 (L): -0.876 -0.245 -0.111 0.082 -0.723 ----- RESID 260 (N): -0.608 -0.357 0.409 -0.272 -1.635 ----- RESID 261 (L): 0.215 0.047 -1.598 -3.905 -1.254 ----- RESID 262 (L): 3.708 -0.406 0.635 2.054 1.461 ----- RESID 263 (I): -3.141 -0.346 0.858 3.267 2.321 ----- RESID 264 (C): 3.136 0.170 -1.364 -1.987 -1.315 ----- RESID 265 (L): -2.965 -0.001 1.556 0.216 -1.204 ----- RESID 266 (V): 0.452 0.028 ----- 1.349 1.126 ----- RESID 267 (S): -1.975 -0.203 -0.430 -0.749 0.780 ----- RESID 268 (R): -3.359 0.363 -0.944 -1.972 0.511 ----- RESID 269 (Y): -1.938 0.173 -0.957 0.569 0.345 ----- RESID 270 (F): -1.479 -0.196 -0.414 -0.346 -1.451 ----- RESID 271 (D): -3.631 -0.024 -0.385 0.648 0.015 ----- RESID 272 (Q): -0.686 0.646 -0.283 -4.370 -1.092 ----- RESID 273 (R): -0.969 -0.181 0.757 0.860 0.526 ----- RESID 274 (D): -2.233 -0.090 -1.014 -1.770 -1.643 ----- RESID 275 (L): 0.964 0.073 -1.649 -0.643 -1.038 ----- RESID 276 (A): -0.151 0.196 0.829 -1.680 0.798 ----- RESID 277 (D): 3.556 0.454 -0.276 -1.852 1.247 ----- RESID 278 (E): 4.350 0.139 -1.152 -1.499 0.498 ----- RESID 279 (P): ----- 0.066 -0.150 -1.082 0.466 ----- RESID 280 (S): 3.357 -0.302 -0.256 1.037 1.017 ----- RESID 281 (L): 2.495 0.270 -0.430 -2.844 2.627 ----- RESID 282 (E): 3.167 0.068 -2.013 -1.539 0.549 ----- DATA CS_STAT_INFO N RMS: 2.886 ppm Count: 173 Average Difference: -0.227 +/- 2.886 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 181 Average Difference: 0.031 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.046 ppm Count: 177 Average Difference: -0.021 +/- 1.049 ppm DATA CS_STAT_INFO CA RMS: 1.415 ppm Count: 184 Average Difference: -0.031 +/- 1.418 ppm DATA CS_STAT_INFO CB RMS: 1.389 ppm Count: 174 Average Difference: -0.180 +/- 1.382 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 96 (Y): HA 4.500 4.500 4.468 0.032 RESID 96 (Y): C 175.185 175.185 177.128 -1.943 RESID 96 (Y): CA 57.577 57.577 59.030 -1.453 RESID 96 (Y): CB 38.975 38.975 38.215 0.760 RESID 97 (S): N 117.165 117.165 114.569 2.596 RESID 97 (S): HA 4.445 4.445 4.435 0.010 RESID 97 (S): C 172.747 172.747 173.738 -0.991 RESID 97 (S): CA 56.428 56.428 60.822 -4.394 RESID 97 (S): CB 63.554 63.554 62.427 1.127 RESID 98 (P): HA 4.608 4.608 4.567 0.041 RESID 98 (P): C 177.281 177.281 176.143 1.138 RESID 98 (P): CA 62.243 62.243 62.466 -0.223 RESID 98 (P): CB 32.637 32.637 30.287 2.350 RESID 99 (T): N 113.440 113.440 115.777 -2.337 RESID 99 (T): HA 4.243 4.243 4.109 0.134 RESID 99 (T): C 175.850 175.850 175.699 0.151 RESID 99 (T): CA 61.853 61.853 61.799 0.054 RESID 99 (T): CB 70.651 70.651 68.739 1.912 RESID 100 (L): N 122.812 122.812 121.404 1.408 RESID 100 (L): HA 4.096 4.096 3.993 0.103 RESID 100 (L): C 179.152 179.152 178.290 0.862 RESID 100 (L): CA 58.127 58.127 57.897 0.230 RESID 100 (L): CB 41.270 41.270 41.648 -0.378 RESID 101 (Q): N 117.908 117.908 119.072 -1.164 RESID 101 (Q): HA 4.126 4.126 4.060 0.066 RESID 101 (Q): C 178.219 178.219 178.680 -0.461 RESID 101 (Q): CA 59.803 59.803 58.584 1.219 RESID 101 (Q): CB 28.137 28.137 27.951 0.186 RESID 102 (W): N 121.784 121.784 120.811 0.973 RESID 102 (W): HA 4.155 4.155 4.465 -0.310 RESID 102 (W): C 178.685 178.685 178.862 -0.177 RESID 102 (W): CA 62.579 62.579 59.134 3.445 RESID 102 (W): CB 29.029 29.029 28.967 0.062 RESID 103 (Q): N 117.024 117.024 117.685 -0.661 RESID 103 (Q): HA 3.980 3.980 4.011 -0.031 RESID 103 (Q): C 178.050 178.050 179.181 -1.131 RESID 103 (Q): CA 60.048 60.048 58.973 1.075 RESID 103 (Q): CB 27.808 27.808 28.689 -0.881 RESID 104 (Q): N 117.440 117.440 119.220 -1.780 RESID 104 (Q): HA 3.918 3.918 4.047 -0.129 RESID 104 (Q): C 179.675 179.675 178.302 1.373 RESID 104 (Q): CA 59.003 59.003 58.838 0.165 RESID 104 (Q): CB 28.017 28.017 28.191 -0.174 RESID 105 (Q): N 120.643 120.643 118.700 1.943 RESID 105 (Q): HA 4.048 4.048 3.907 0.141 RESID 105 (Q): C 178.973 178.973 178.422 0.551 RESID 105 (Q): CA 58.756 58.756 58.975 -0.219 RESID 105 (Q): CB 27.881 27.881 28.131 -0.250 RESID 106 (Q): N 117.528 117.528 119.038 -1.510 RESID 106 (Q): HA 3.899 3.899 4.069 -0.170 RESID 106 (Q): C 180.383 180.383 178.433 1.950 RESID 106 (Q): CA 57.248 57.248 58.724 -1.476 RESID 106 (Q): CB 25.974 25.974 28.593 -2.619 RESID 107 (V): N 122.091 122.091 120.384 1.707 RESID 107 (V): HA 3.510 3.510 3.738 -0.228 RESID 107 (V): C 177.335 177.335 177.792 -0.457 RESID 107 (V): CA 67.461 67.461 65.389 2.072 RESID 107 (V): CB 31.668 31.668 31.847 -0.179 RESID 108 (A): N 123.158 123.158 121.756 1.402 RESID 108 (A): HA 4.214 4.214 3.926 0.288 RESID 108 (A): C 181.095 181.095 179.369 1.726 RESID 108 (A): CA 55.399 55.399 55.454 -0.055 RESID 108 (A): CB 17.894 17.894 18.376 -0.482 RESID 109 (Q): N 117.356 117.356 117.228 0.128 RESID 109 (Q): HA 4.130 4.130 4.093 0.037 RESID 109 (Q): C 178.527 178.527 177.861 0.666 RESID 109 (Q): CA 58.554 58.554 58.214 0.340 RESID 109 (Q): CB 28.292 28.292 28.097 0.195 RESID 110 (F): N 121.228 121.228 121.690 -0.462 RESID 110 (F): HA 4.414 4.414 4.169 0.245 RESID 110 (F): C 177.032 177.032 177.383 -0.351 RESID 110 (F): CA 60.296 60.296 60.929 -0.633 RESID 110 (F): CB 39.876 39.876 39.094 0.782 RESID 111 (S): N 113.322 113.322 113.662 -0.340 RESID 111 (S): HA 3.831 3.831 4.199 -0.368 RESID 111 (S): C 177.382 177.382 176.900 0.482 RESID 111 (S): CA 62.141 62.141 61.566 0.575 RESID 111 (S): CB 62.815 62.815 63.063 -0.248 RESID 112 (T): N 118.330 118.330 119.188 -0.858 RESID 112 (T): HA 3.919 3.919 4.122 -0.203 RESID 112 (T): C 176.028 176.028 176.416 -0.388 RESID 112 (T): CA 66.668 66.668 66.121 0.547 RESID 112 (T): CB 68.590 68.590 68.972 -0.382 RESID 113 (V): N 124.537 124.537 121.410 3.127 RESID 113 (V): HA 3.634 3.634 3.451 0.183 RESID 113 (V): C 178.449 178.449 177.421 1.028 RESID 113 (V): CA 67.193 67.193 66.768 0.425 RESID 113 (V): CB 31.856 31.856 31.437 0.419 RESID 114 (R): N 118.481 118.481 118.172 0.309 RESID 114 (R): HA 3.533 3.533 3.799 -0.266 RESID 114 (R): C 179.350 179.350 178.710 0.640 RESID 114 (R): CA 60.002 60.002 59.573 0.429 RESID 114 (R): CB 30.391 30.391 29.679 0.712 RESID 115 (Q): N 119.179 119.179 117.770 1.409 RESID 115 (Q): HA 4.089 4.089 4.023 0.066 RESID 115 (Q): C 178.700 178.700 177.798 0.902 RESID 115 (Q): CA 58.828 58.828 58.677 0.151 RESID 115 (Q): CB 28.230 28.230 28.286 -0.056 RESID 116 (N): N 120.054 120.054 118.499 1.555 RESID 116 (N): HA 4.334 4.334 4.304 0.030 RESID 116 (N): C 178.100 178.100 177.324 0.776 RESID 116 (N): CA 56.052 56.052 55.645 0.407 RESID 116 (N): CB 37.526 37.526 37.202 0.324 RESID 117 (V): N 122.251 122.251 119.836 2.415 RESID 117 (V): HA 3.699 3.699 3.600 0.099 RESID 117 (V): C 178.103 178.103 177.512 0.591 RESID 117 (V): CA 66.907 66.907 66.092 0.815 RESID 117 (V): CB 31.575 31.575 31.616 -0.041 RESID 118 (N): N 116.050 116.050 117.002 -0.952 RESID 118 (N): HA 4.434 4.434 4.405 0.029 RESID 118 (N): C 178.086 178.086 177.284 0.802 RESID 118 (N): CA 56.501 56.501 56.310 0.191 RESID 118 (N): CB 38.954 38.954 38.233 0.721 RESID 119 (K): N 119.425 119.425 118.170 1.255 RESID 119 (K): HA 4.043 4.043 4.055 -0.012 RESID 119 (K): C 178.586 178.586 178.619 -0.033 RESID 119 (K): CA 59.138 59.138 59.207 -0.069 RESID 119 (K): CB 32.884 32.884 32.279 0.605 RESID 120 (H): N 114.200 114.200 115.943 -1.743 RESID 120 (H): HA 5.122 5.122 4.945 0.177 RESID 120 (H): C 175.955 175.955 177.200 -1.245 RESID 120 (H): CA 56.461 56.461 55.559 0.902 RESID 120 (H): CB 31.124 31.124 29.186 1.938 RESID 121 (R): N 122.648 122.648 121.298 1.350 RESID 121 (R): HA 4.262 4.262 4.258 0.004 RESID 121 (R): C 177.934 177.934 178.381 -0.447 RESID 121 (R): CA 61.263 61.263 60.132 1.131 RESID 121 (R): CB 30.398 30.398 30.160 0.238 RESID 122 (S): N 112.283 112.283 113.502 -1.219 RESID 122 (S): HA 4.101 4.101 4.283 -0.182 RESID 122 (S): C 176.528 176.528 176.340 0.188 RESID 122 (S): CA 61.974 61.974 61.097 0.877 RESID 122 (S): CB 62.389 62.389 62.970 -0.581 RESID 123 (H): N 121.322 121.322 120.716 0.606 RESID 123 (H): HA 4.086 4.086 4.348 -0.262 RESID 123 (H): C 177.890 177.890 177.754 0.136 RESID 123 (H): CA 59.262 59.262 59.142 0.119 RESID 123 (H): CB 29.235 29.235 29.219 0.016 RESID 124 (W): N 120.217 120.217 120.854 -0.637 RESID 124 (W): HA 4.188 4.188 3.728 0.460 RESID 124 (W): C 178.275 178.275 178.409 -0.134 RESID 124 (W): CA 60.368 60.368 59.256 1.112 RESID 124 (W): CB 29.688 29.688 29.277 0.411 RESID 125 (K): N 117.737 117.737 117.356 0.381 RESID 125 (K): HA 4.085 4.085 3.992 0.093 RESID 125 (K): C 176.317 176.317 177.248 -0.931 RESID 125 (K): CA 58.549 58.549 58.825 -0.276 RESID 125 (K): CB 32.244 32.244 32.192 0.052 RESID 126 (S): N 111.437 111.437 113.064 -1.627 RESID 126 (S): HA 4.404 4.404 4.477 -0.073 RESID 126 (S): C 174.663 174.663 174.359 0.304 RESID 126 (S): CA 58.816 58.816 58.463 0.353 RESID 126 (S): CB 64.064 64.064 63.153 0.911 RESID 127 (Q): N 121.065 121.065 119.019 2.046 RESID 127 (Q): HA 4.143 4.143 4.770 -0.627 RESID 127 (Q): C 175.675 175.675 174.711 0.964 RESID 127 (Q): CA 54.598 54.598 54.125 0.473 RESID 127 (Q): CB 29.016 29.016 31.126 -2.110 RESID 128 (Q): N 122.790 122.790 118.960 3.830 RESID 128 (Q): HA 4.168 4.168 4.420 -0.252 RESID 128 (Q): C 176.252 176.252 176.299 -0.047 RESID 128 (Q): CA 56.279 56.279 54.603 1.676 RESID 128 (Q): CB 29.123 29.123 28.957 0.166 RESID 129 (L): N 125.901 125.901 121.556 4.345 RESID 129 (L): HA 4.393 4.393 4.021 0.372 RESID 129 (L): C 177.327 177.327 175.910 1.417 RESID 129 (L): CA 54.367 54.367 56.276 -1.909 RESID 129 (L): CB 43.272 43.272 40.029 3.243 RESID 130 (D): N 123.337 123.337 121.609 1.728 RESID 130 (D): HA 4.527 4.527 4.532 -0.005 RESID 130 (D): C 177.425 177.425 176.243 1.182 RESID 130 (D): CA 55.088 55.088 54.217 0.871 RESID 130 (D): CB 41.968 41.968 42.623 -0.656 RESID 131 (S): N 117.891 117.891 113.604 4.287 RESID 131 (S): HA 4.202 4.202 3.391 0.811 RESID 131 (S): C 174.632 174.632 173.905 0.727 RESID 131 (S): CA 60.465 60.465 60.978 -0.513 RESID 131 (S): CB 63.170 63.170 64.178 -1.008 RESID 132 (N): N 118.046 118.046 113.219 4.827 RESID 132 (N): HA 4.672 4.672 4.599 0.073 RESID 132 (N): C 174.753 174.753 174.613 0.140 RESID 132 (N): CA 53.673 53.673 52.816 0.857 RESID 132 (N): CB 38.334 38.334 39.828 -1.494 RESID 133 (V): N 121.404 121.404 115.678 5.726 RESID 133 (V): HA 3.787 3.787 3.594 0.193 RESID 133 (V): C 174.893 174.893 174.675 0.218 RESID 133 (V): CA 62.549 62.549 63.617 -1.067 RESID 133 (V): CB 31.879 31.879 31.360 0.519 RESID 134 (T): N 123.751 123.751 117.205 6.546 RESID 134 (T): HA 4.231 4.231 4.444 -0.213 RESID 134 (T): C 173.798 173.798 173.526 0.272 RESID 134 (T): CA 60.795 60.795 61.891 -1.096 RESID 134 (T): CB 69.548 69.548 70.060 -0.512 RESID 135 (M): N 126.730 126.730 123.869 2.861 RESID 135 (M): HA 3.330 3.330 4.221 -0.891 RESID 135 (M): C 172.995 172.995 172.858 0.137 RESID 135 (M): CA 53.714 53.714 51.715 2.000 RESID 135 (M): CB 32.175 32.175 34.742 -2.567 RESID 136 (P): HA 4.071 4.071 3.794 0.277 RESID 136 (P): C 175.496 175.496 175.721 -0.225 RESID 136 (P): CA 61.536 61.536 63.042 -1.506 RESID 136 (P): CB 30.477 30.477 31.051 -0.574 RESID 137 (K): N 120.647 120.647 123.649 -3.002 RESID 137 (K): HA 4.252 4.252 3.593 0.659 RESID 137 (K): C 179.964 179.964 178.481 1.483 RESID 137 (K): CA 56.651 56.651 57.019 -0.368 RESID 137 (K): CB 32.293 32.293 32.611 -0.318 RESID 138 (S): N 118.929 118.929 115.106 3.823 RESID 138 (S): HA 4.170 4.170 4.528 -0.358 RESID 138 (S): C 175.171 175.171 175.854 -0.683 RESID 138 (S): CA 63.324 63.324 61.395 1.929 RESID 138 (S): CB 62.860 62.860 63.335 -0.475 RESID 139 (E): N 117.137 117.137 117.724 -0.587 RESID 139 (E): HA 4.372 4.372 4.239 0.133 RESID 139 (E): C 175.738 175.738 176.061 -0.323 RESID 139 (E): CA 57.543 57.543 57.459 0.084 RESID 139 (E): CB 28.801 28.801 29.099 -0.298 RESID 140 (D): N 121.275 121.275 119.796 1.479 RESID 140 (D): HA 4.626 4.626 4.993 -0.367 RESID 140 (D): C 173.775 173.775 175.835 -2.060 RESID 140 (D): CA 52.445 52.445 52.864 -0.419 RESID 140 (D): CB 39.864 39.864 40.852 -0.988 RESID 141 (E): N 127.790 127.790 121.732 6.058 RESID 141 (E): HA 2.317 2.317 3.961 -1.644 RESID 141 (E): C 177.695 177.695 178.055 -0.360 RESID 141 (E): CA 59.241 59.241 61.117 -1.876 RESID 141 (E): CB 29.779 29.779 29.796 -0.017 RESID 142 (E): N 116.405 116.405 119.605 -3.200 RESID 142 (E): HA 3.921 3.921 3.957 -0.036 RESID 142 (E): C 179.454 179.454 178.926 0.528 RESID 142 (E): CA 58.891 58.891 59.958 -1.067 RESID 142 (E): CB 29.018 29.018 28.224 0.794 RESID 143 (G): N 108.715 108.715 107.803 0.912 RESID 143 (G): C 177.624 177.624 176.114 1.510 RESID 143 (G): CA 47.291 47.291 45.973 1.318 RESID 144 (W): N 123.257 123.257 124.010 -0.753 RESID 144 (W): HA 4.178 4.178 4.513 -0.335 RESID 144 (W): C 178.411 178.411 178.384 0.027 RESID 144 (W): CA 61.970 61.970 58.540 3.430 RESID 144 (W): CB 30.110 30.110 29.516 0.594 RESID 145 (K): N 119.430 119.430 120.501 -1.071 RESID 145 (K): HA 3.467 3.467 3.827 -0.360 RESID 145 (K): C 177.648 177.648 178.435 -0.787 RESID 145 (K): CA 61.396 61.396 60.340 1.056 RESID 145 (K): CB 32.320 32.320 32.444 -0.124 RESID 146 (K): N 116.685 116.685 118.138 -1.453 RESID 146 (K): HA 3.753 3.753 4.008 -0.255 RESID 146 (K): C 179.491 179.491 178.688 0.803 RESID 146 (K): CA 59.467 59.467 59.014 0.453 RESID 146 (K): CB 32.554 32.554 32.021 0.533 RESID 147 (F): N 122.791 122.791 120.771 2.020 RESID 147 (F): HA 4.148 4.148 4.147 0.001 RESID 147 (F): C 175.416 175.416 177.382 -1.966 RESID 147 (F): CA 61.782 61.782 61.171 0.611 RESID 147 (F): CB 40.396 40.396 39.273 1.123 RESID 148 (C): N 113.276 113.276 117.200 -3.924 RESID 148 (C): HA 4.021 4.021 4.272 -0.251 RESID 148 (C): C 175.146 175.146 175.559 -0.413 RESID 148 (C): CA 62.265 62.265 61.249 1.016 RESID 148 (C): CB 27.880 27.880 28.296 -0.416 RESID 149 (L): N 112.756 112.756 119.916 -7.160 RESID 149 (L): HA 4.218 4.218 4.169 0.049 RESID 149 (L): C 177.534 177.534 176.007 1.527 RESID 149 (L): CA 54.252 54.252 53.428 0.823 RESID 149 (L): CB 41.974 41.974 40.706 1.268 RESID 150 (G): N 107.092 107.092 107.580 -0.488 RESID 150 (G): C 173.375 173.375 174.896 -1.521 RESID 150 (G): CA 44.666 44.666 44.957 -0.291 RESID 151 (E): N 118.364 118.364 123.702 -5.338 RESID 152 (K): HA 4.106 4.106 3.999 0.107 RESID 152 (K): C 178.231 178.231 177.511 0.720 RESID 152 (K): CA 58.885 58.885 58.897 -0.012 RESID 152 (K): CB 32.213 32.213 32.155 0.058 RESID 153 (L): N 119.657 119.657 116.409 3.248 RESID 153 (L): HA 4.385 4.385 4.090 0.295 RESID 153 (L): C 178.463 178.463 178.390 0.073 RESID 153 (L): CA 56.188 56.188 57.626 -1.438 RESID 153 (L): CB 42.157 42.157 41.724 0.433 RESID 154 (C): N 116.158 116.158 116.860 -0.702 RESID 154 (C): HA 4.548 4.548 4.338 0.210 RESID 154 (C): C 174.526 174.526 176.732 -2.206 RESID 154 (C): CA 60.472 60.472 60.949 -0.477 RESID 154 (C): CB 27.945 27.945 27.523 0.422 RESID 155 (A): N 124.147 124.147 122.965 1.182 RESID 155 (A): HA 4.380 4.380 4.183 0.197 RESID 155 (A): C 177.391 177.391 175.963 1.428 RESID 155 (A): CA 52.727 52.727 53.441 -0.715 RESID 155 (A): CB 19.354 19.354 16.646 2.708 RESID 156 (D): N 119.603 119.603 119.417 0.186 RESID 156 (D): HA 4.608 4.608 4.609 -0.001 RESID 156 (D): C 176.796 176.796 176.813 -0.017 RESID 156 (D): CA 54.630 54.630 54.893 -0.263 RESID 156 (D): CB 41.169 41.169 41.865 -0.696 RESID 157 (G): N 109.205 109.205 109.862 -0.657 RESID 157 (G): C 173.865 173.865 174.399 -0.534 RESID 157 (G): CA 45.414 45.414 45.718 -0.304 RESID 158 (A): N 123.588 123.588 120.092 3.496 RESID 158 (A): HA 4.371 4.371 3.894 0.476 RESID 158 (A): C 177.642 177.642 177.589 0.053 RESID 158 (A): CA 52.464 52.464 52.496 -0.032 RESID 158 (A): CB 19.364 19.364 17.953 1.411 RESID 159 (V): N 118.925 118.925 120.541 -1.616 RESID 159 (V): HA 4.172 4.172 3.717 0.455 RESID 159 (V): C 176.331 176.331 177.791 -1.460 RESID 159 (V): CA 62.091 62.091 64.904 -2.813 RESID 159 (V): CB 32.935 32.935 32.247 0.688 RESID 160 (G): N 112.655 112.655 105.010 7.645 RESID 160 (G): C 171.620 171.620 172.880 -1.260 RESID 160 (G): CA 44.473 44.473 44.732 -0.259 RESID 161 (P): HA 4.422 4.422 4.514 -0.092 RESID 161 (P): C 176.808 176.808 175.636 1.172 RESID 161 (P): CA 63.101 63.101 63.197 -0.095 RESID 161 (P): CB 32.203 32.203 29.823 2.380 RESID 162 (A): N 124.348 124.348 124.500 -0.152 RESID 162 (A): HA 4.380 4.380 4.394 -0.014 RESID 162 (A): C 178.026 178.026 176.525 1.501 RESID 162 (A): CA 52.450 52.450 52.263 0.187 RESID 162 (A): CB 19.240 19.240 19.910 -0.670 RESID 163 (T): N 113.128 113.128 115.090 -1.962 RESID 163 (T): HA 4.328 4.328 3.767 0.561 RESID 163 (T): C 174.355 174.355 174.834 -0.479 RESID 163 (T): CA 61.670 61.670 63.475 -1.805 RESID 163 (T): CB 69.971 69.971 68.838 1.133 RESID 164 (N): N 120.319 120.319 117.317 3.002 RESID 164 (N): HA 4.697 4.697 4.366 0.331 RESID 164 (N): C 174.988 174.988 174.893 0.095 RESID 164 (N): CA 53.427 53.427 54.337 -0.910 RESID 164 (N): CB 38.927 38.927 38.076 0.851 RESID 165 (E): N 120.868 120.868 118.530 2.338 RESID 165 (E): HA 4.289 4.289 4.302 -0.013 RESID 165 (E): C 176.177 176.177 175.416 0.761 RESID 165 (E): CA 56.577 56.577 55.874 0.703 RESID 165 (E): CB 30.417 30.417 27.779 2.638 RESID 166 (S): N 117.833 117.833 116.954 0.879 RESID 166 (S): HA 4.740 4.740 4.932 -0.192 RESID 166 (S): C 172.694 172.694 173.694 -1.000 RESID 166 (S): CA 56.198 56.198 55.535 0.663 RESID 166 (S): CB 63.407 63.407 63.882 -0.475 RESID 167 (P): HA 4.429 4.429 4.252 0.177 RESID 167 (P): C 177.265 177.265 177.375 -0.110 RESID 167 (P): CA 63.422 63.422 64.717 -1.295 RESID 167 (P): CB 32.082 32.082 32.051 0.031 RESID 168 (G): N 108.837 108.837 103.350 5.487 RESID 168 (G): C 173.590 173.590 174.633 -1.043 RESID 168 (G): CA 45.059 45.059 45.139 -0.080 RESID 169 (I): N 119.691 119.691 121.395 -1.704 RESID 169 (I): HA 4.001 4.001 4.323 -0.322 RESID 169 (I): C 175.275 175.275 174.447 0.828 RESID 169 (I): CA 60.878 60.878 60.898 -0.020 RESID 169 (I): CB 38.625 38.625 39.389 -0.764 RESID 170 (D): N 124.583 124.583 122.150 2.433 RESID 170 (D): HA 4.552 4.552 4.956 -0.404 RESID 170 (D): C 176.515 176.515 175.503 1.012 RESID 170 (D): CA 53.250 53.250 53.103 0.147 RESID 170 (D): CB 40.985 40.985 42.272 -1.287 RESID 171 (Y): N 122.414 122.414 122.951 -0.537 RESID 171 (Y): HA 4.135 4.135 4.079 0.056 RESID 171 (Y): C 177.214 177.214 177.206 0.008 RESID 171 (Y): CA 58.577 58.577 60.567 -1.990 RESID 171 (Y): CB 36.911 36.911 37.691 -0.780 RESID 172 (V): N 120.335 120.335 118.687 1.648 RESID 172 (V): HA 3.829 3.829 3.703 0.126 RESID 172 (V): CA 64.861 64.861 66.183 -1.322 RESID 172 (V): CB 31.768 31.768 31.740 0.028 RESID 173 (Q): N 118.304 118.304 117.337 0.967 RESID 173 (Q): HA 4.200 4.200 4.377 -0.177 RESID 173 (Q): CA 57.939 57.939 57.957 -0.018 RESID 173 (Q): CB 29.689 29.689 27.349 2.340 RESID 174 (I): N 114.015 114.015 117.015 -3.000 RESID 174 (I): HA 4.394 4.394 4.311 0.083 RESID 174 (I): C 175.688 175.688 175.855 -0.167 RESID 174 (I): CA 61.928 61.928 61.059 0.869 RESID 174 (I): CB 39.316 39.316 39.567 -0.251 RESID 175 (G): N 112.321 112.321 108.639 3.682 RESID 175 (G): C 172.615 172.615 173.205 -0.590 RESID 175 (G): CA 44.282 44.282 44.313 -0.031 RESID 176 (F): N 122.188 122.188 122.425 -0.237 RESID 176 (F): HA 4.188 4.188 4.931 -0.743 RESID 176 (F): C 176.978 176.978 174.652 2.326 RESID 176 (F): CB 38.848 38.848 38.775 0.073 RESID 178 (P): C 174.133 174.133 176.088 -1.955 RESID 178 (P): CA 61.575 61.575 63.480 -1.905 RESID 178 (P): CB 25.894 25.894 32.275 -6.381 RESID 179 (L): N 123.609 123.609 117.234 6.375 RESID 179 (L): HA 3.950 3.950 4.845 -0.895 RESID 179 (L): C 178.367 178.367 177.131 1.236 RESID 179 (L): CA 54.063 54.063 53.254 0.809 RESID 179 (L): CB 40.990 40.990 43.541 -2.551 RESID 180 (L): N 128.572 128.572 119.356 9.216 RESID 180 (L): HA 3.828 3.828 3.996 -0.168 RESID 180 (L): CA 58.807 58.807 58.462 0.345 RESID 180 (L): CB 40.276 40.276 40.990 -0.714 RESID 181 (S): C 174.642 174.642 175.754 -1.112 RESID 181 (S): CA 60.987 60.987 60.847 0.140 RESID 181 (S): CB 61.741 61.741 61.399 0.342 RESID 182 (I): N 119.605 119.605 120.733 -1.128 RESID 182 (I): HA 4.149 4.149 3.882 0.267 RESID 182 (I): C 177.877 177.877 178.416 -0.539 RESID 182 (I): CA 64.361 64.361 64.378 -0.017 RESID 182 (I): CB 39.646 39.646 38.343 1.303 RESID 183 (V): N 110.797 110.797 119.933 -9.136 RESID 183 (V): HA 4.243 4.243 3.675 0.568 RESID 183 (V): C 179.893 179.893 178.368 1.525 RESID 183 (V): CA 65.075 65.075 65.645 -0.570 RESID 183 (V): CB 30.986 30.986 30.279 0.707 RESID 184 (S): N 115.563 115.563 114.391 1.172 RESID 184 (S): HA 4.174 4.174 4.208 -0.034 RESID 184 (S): C 173.984 173.984 175.254 -1.270 RESID 184 (S): CA 62.253 62.253 60.438 1.815 RESID 184 (S): CB 63.338 63.338 63.252 0.086 RESID 185 (R): N 116.202 116.202 119.774 -3.572 RESID 185 (R): HA 4.243 4.243 4.295 -0.052 RESID 185 (R): C 176.021 176.021 176.160 -0.139 RESID 185 (R): CA 56.203 56.203 56.270 -0.067 RESID 185 (R): CB 31.515 31.515 30.861 0.654 RESID 186 (M): N 119.479 119.479 119.446 0.033 RESID 186 (M): HA 4.416 4.416 4.368 0.048 RESID 186 (M): C 175.734 175.734 175.656 0.078 RESID 186 (M): CA 55.830 55.830 55.662 0.168 RESID 186 (M): CB 34.738 34.738 33.100 1.638 RESID 187 (N): N 123.186 123.186 120.387 2.799 RESID 187 (N): HA 4.750 4.750 4.599 0.151 RESID 187 (N): C 175.022 175.022 176.408 -1.386 RESID 187 (N): CA 51.625 51.625 53.722 -2.097 RESID 187 (N): CB 37.533 37.533 40.233 -2.700 RESID 188 (Q): N 117.929 117.929 121.277 -3.348 RESID 188 (Q): HA 3.893 3.893 4.125 -0.232 RESID 188 (Q): C 178.714 178.714 178.081 0.633 RESID 188 (Q): CA 59.063 59.063 59.570 -0.507 RESID 188 (Q): CB 28.347 28.347 28.619 -0.272 RESID 189 (A): N 123.962 123.962 120.798 3.164 RESID 189 (A): HA 4.044 4.044 4.154 -0.110 RESID 189 (A): C 180.198 180.198 178.900 1.298 RESID 189 (A): CA 55.111 55.111 54.959 0.152 RESID 189 (A): CB 17.659 17.659 18.568 -0.909 RESID 190 (T): N 117.279 117.279 115.880 1.399 RESID 190 (T): HA 3.710 3.710 3.881 -0.171 RESID 190 (T): C 174.750 174.750 176.691 -1.941 RESID 190 (T): CA 67.393 67.393 66.389 1.004 RESID 190 (T): CB 68.105 68.105 68.635 -0.530 RESID 191 (V): N 122.239 122.239 121.141 1.098 RESID 191 (V): HA 3.186 3.186 3.576 -0.390 RESID 191 (V): C 176.882 176.882 177.196 -0.314 RESID 191 (V): CA 67.527 67.527 65.921 1.606 RESID 191 (V): CB 32.123 32.123 31.648 0.475 RESID 192 (T): N 111.894 111.894 115.028 -3.134 RESID 192 (T): HA 3.459 3.459 3.942 -0.483 RESID 192 (T): C 175.666 175.666 176.352 -0.686 RESID 192 (T): CA 67.533 67.533 66.668 0.865 RESID 192 (T): CB 68.248 68.248 68.684 -0.436 RESID 193 (S): N 118.686 118.686 117.551 1.135 RESID 193 (S): HA 3.713 3.713 3.961 -0.248 RESID 193 (S): C 173.226 173.226 175.553 -2.327 RESID 193 (S): CA 62.746 62.746 61.663 1.083 RESID 193 (S): CB 68.162 68.162 62.802 5.360 RESID 194 (V): N 120.000 120.000 121.605 -1.605 RESID 194 (V): HA 2.900 2.900 3.629 -0.729 RESID 194 (V): C 177.845 177.845 176.568 1.277 RESID 194 (V): CA 66.958 66.958 66.218 0.740 RESID 194 (V): CB 30.114 30.114 31.885 -1.771 RESID 195 (L): N 120.329 120.329 118.254 2.075 RESID 195 (L): HA 3.821 3.821 3.988 -0.167 RESID 195 (L): C 178.974 178.974 177.908 1.066 RESID 195 (L): CA 58.551 58.551 57.276 1.275 RESID 195 (L): CB 41.636 41.636 41.655 -0.019 RESID 196 (E): N 122.806 122.806 119.489 3.317 RESID 196 (E): HA 4.399 4.399 3.858 0.541 RESID 196 (E): C 178.134 178.134 178.693 -0.559 RESID 196 (E): CA 59.992 59.992 59.335 0.657 RESID 196 (E): CB 28.155 28.155 29.237 -1.082 RESID 197 (Y): N 120.410 120.410 118.389 2.021 RESID 197 (Y): HA 4.657 4.657 4.245 0.412 RESID 197 (Y): C 179.872 179.872 178.531 1.341 RESID 197 (Y): CA 57.821 57.821 59.936 -2.115 RESID 197 (Y): CB 36.786 36.786 37.649 -0.863 RESID 198 (L): N 117.434 117.434 117.408 0.026 RESID 198 (L): HA 4.226 4.226 4.021 0.205 RESID 198 (L): C 179.537 179.537 179.201 0.336 RESID 198 (L): CA 57.633 57.633 57.809 -0.176 RESID 198 (L): CB 40.866 40.866 40.383 0.483 RESID 199 (S): N 117.148 117.148 113.756 3.392 RESID 199 (S): HA 4.345 4.345 4.200 0.145 RESID 199 (S): C 177.663 177.663 176.684 0.979 RESID 199 (S): CA 62.939 62.939 61.641 1.298 RESID 199 (S): CB 62.782 62.782 62.841 -0.059 RESID 200 (N): N 122.493 122.493 119.447 3.046 RESID 200 (N): HA 4.533 4.533 4.516 0.017 RESID 200 (N): C 178.804 178.804 177.344 1.460 RESID 200 (N): CA 55.638 55.638 55.230 0.409 RESID 200 (N): CB 36.952 36.952 37.456 -0.504 RESID 201 (W): N 122.614 122.614 121.341 1.273 RESID 201 (W): HA 4.282 4.282 4.207 0.075 RESID 201 (W): C 177.974 177.974 176.447 1.527 RESID 201 (W): CA 61.575 61.575 59.813 1.762 RESID 201 (W): CB 29.515 29.515 29.848 -0.333 RESID 202 (F): N 117.552 117.552 113.983 3.569 RESID 202 (F): HA 4.523 4.523 4.303 0.220 RESID 202 (F): C 176.984 176.984 175.302 1.682 RESID 202 (F): CA 55.453 55.453 58.581 -3.128 RESID 202 (F): CB 34.368 34.368 39.112 -4.745 RESID 203 (G): N 105.565 105.565 109.280 -3.715 RESID 203 (G): C 173.537 173.537 174.883 -1.346 RESID 203 (G): CA 46.927 46.927 45.407 1.520 RESID 204 (E): N 114.625 114.625 118.009 -3.384 RESID 204 (E): HA 4.474 4.474 4.036 0.438 RESID 204 (E): C 175.819 175.819 177.044 -1.225 RESID 204 (E): CA 55.343 55.343 57.623 -2.280 RESID 204 (E): CB 31.802 31.802 29.501 2.301 RESID 205 (R): N 120.645 120.645 121.795 -1.150 RESID 205 (R): HA 4.474 4.474 4.202 0.272 RESID 205 (R): C 173.825 173.825 175.691 -1.866 RESID 205 (R): CA 54.214 54.214 55.060 -0.846 RESID 205 (R): CB 32.010 32.010 29.060 2.950 RESID 206 (D): N 116.772 116.772 124.053 -7.281 RESID 206 (D): HA 4.815 4.815 4.547 0.268 RESID 206 (D): C 175.551 175.551 176.301 -0.750 RESID 206 (D): CA 52.886 52.886 53.490 -0.604 RESID 206 (D): CB 42.347 42.347 41.704 0.643 RESID 207 (F): N 119.579 119.579 110.946 8.633 RESID 207 (F): HA 4.032 4.032 4.076 -0.044 RESID 207 (F): C 174.703 174.703 174.590 0.113 RESID 207 (F): CA 60.171 60.171 58.892 1.280 RESID 207 (F): CB 40.892 40.892 36.311 4.581 RESID 208 (T): N 116.552 116.552 117.618 -1.066 RESID 208 (T): HA 4.891 4.891 3.695 1.196 RESID 208 (T): C 173.413 173.413 174.369 -0.956 RESID 208 (T): CA 57.953 57.953 62.830 -4.877 RESID 208 (T): CB 70.342 70.342 69.736 0.607 RESID 209 (P): HA 4.251 4.251 4.437 -0.186 RESID 209 (P): C 177.241 177.241 178.155 -0.914 RESID 209 (P): CA 65.267 65.267 65.237 0.030 RESID 209 (P): CB 32.154 32.154 31.980 0.174 RESID 210 (E): N 115.808 115.808 118.981 -3.173 RESID 210 (E): HA 3.852 3.852 4.155 -0.303 RESID 210 (E): C 179.293 179.293 178.443 0.850 RESID 210 (E): CA 61.174 61.174 59.068 2.106 RESID 210 (E): CB 28.343 28.343 28.880 -0.537 RESID 211 (L): N 117.946 117.946 120.609 -2.663 RESID 211 (L): HA 3.848 3.848 4.111 -0.263 RESID 211 (L): C 178.109 178.109 178.641 -0.532 RESID 211 (L): CA 57.588 57.588 58.138 -0.550 RESID 211 (L): CB 41.805 41.805 41.755 0.049 RESID 212 (G): N 106.403 106.403 105.395 1.008 RESID 212 (G): C 174.564 174.564 175.898 -1.334 RESID 212 (G): CA 48.868 48.868 47.176 1.692 RESID 213 (R): N 118.309 118.309 122.748 -4.439 RESID 213 (R): HA 2.890 2.890 4.312 -1.422 RESID 213 (R): C 179.327 179.327 178.135 1.192 RESID 213 (R): CA 59.772 59.772 59.559 0.213 RESID 213 (R): CB 29.460 29.460 30.394 -0.934 RESID 214 (W): N 118.741 118.741 120.766 -2.025 RESID 214 (W): HA 3.958 3.958 4.274 -0.316 RESID 214 (W): C 178.237 178.237 178.000 0.237 RESID 214 (W): CA 62.810 62.810 59.234 3.575 RESID 214 (W): CB 30.051 30.051 30.308 -0.257 RESID 215 (L): N 117.952 117.952 121.407 -3.455 RESID 215 (L): HA 4.011 4.011 3.729 0.282 RESID 215 (L): C 178.146 178.146 178.141 0.005 RESID 215 (L): CA 58.689 58.689 58.715 -0.026 RESID 215 (L): CB 42.080 42.080 41.828 0.252 RESID 216 (Y): N 117.989 117.989 116.525 1.464 RESID 216 (Y): HA 3.802 3.802 4.018 -0.216 RESID 216 (Y): C 176.129 176.129 176.859 -0.730 RESID 216 (Y): CA 62.616 62.616 60.055 2.561 RESID 216 (Y): CB 40.457 40.457 36.876 3.581 RESID 217 (A): N 119.701 119.701 120.547 -0.846 RESID 217 (A): HA 3.903 3.903 3.591 0.312 RESID 217 (A): C 179.065 179.065 178.966 0.099 RESID 217 (A): CA 55.265 55.265 53.952 1.313 RESID 217 (A): CB 20.303 20.303 17.050 3.253 RESID 218 (L): N 116.571 116.571 119.269 -2.698 RESID 218 (L): HA 4.018 4.018 3.885 0.133 RESID 218 (L): C 179.727 179.727 179.135 0.592 RESID 218 (L): CA 58.455 58.455 57.931 0.524 RESID 218 (L): CB 41.090 41.090 41.995 -0.905 RESID 219 (L): N 117.767 117.767 119.200 -1.433 RESID 219 (L): HA 4.033 4.033 3.822 0.211 RESID 219 (L): C 179.957 179.957 179.091 0.866 RESID 219 (L): CA 58.289 58.289 57.707 0.582 RESID 219 (L): CB 41.198 41.198 40.615 0.583 RESID 220 (A): N 120.157 120.157 121.352 -1.195 RESID 220 (A): HA 3.634 3.634 4.097 -0.463 RESID 220 (A): C 177.257 177.257 178.250 -0.993 RESID 220 (A): CA 54.629 54.629 54.667 -0.038 RESID 220 (A): CB 17.526 17.526 18.505 -0.979 RESID 221 (C): N 112.095 112.095 114.043 -1.948 RESID 221 (C): HA 4.215 4.215 4.418 -0.203 RESID 221 (C): C 175.443 175.443 173.881 1.562 RESID 221 (C): CA 60.730 60.730 57.396 3.334 RESID 221 (C): CB 29.176 29.176 28.041 1.135 RESID 222 (L): N 123.837 123.837 122.304 1.533 RESID 222 (L): HA 4.443 4.443 4.523 -0.080 RESID 222 (L): C 176.700 176.700 176.254 0.446 RESID 222 (L): CA 55.541 55.541 54.940 0.601 RESID 222 (L): CB 43.127 43.127 44.303 -1.176 RESID 223 (E): N 127.156 127.156 122.795 4.361 RESID 223 (E): HA 4.287 4.287 4.481 -0.194 RESID 223 (E): C 175.048 175.048 177.355 -2.307 RESID 223 (E): CA 56.599 56.599 55.200 1.399 RESID 223 (E): CB 30.868 30.868 30.886 -0.018 RESID 224 (K): N 119.284 119.284 120.221 -0.937 RESID 224 (K): HA 4.442 4.442 4.062 0.380 RESID 224 (K): C 175.151 175.151 175.722 -0.571 RESID 224 (K): CA 54.211 54.211 58.512 -4.301 RESID 224 (K): CB 33.633 33.633 30.744 2.889 RESID 225 (P): HA 4.512 4.512 4.419 0.093 RESID 225 (P): C 175.713 175.713 176.137 -0.424 RESID 225 (P): CA 61.820 61.820 63.114 -1.294 RESID 225 (P): CB 34.313 34.313 32.207 2.106 RESID 226 (L): N 122.647 122.647 123.528 -0.881 RESID 226 (L): HA 4.365 4.365 4.701 -0.336 RESID 226 (L): C 178.558 178.558 176.928 1.630 RESID 226 (L): CA 55.079 55.079 53.915 1.164 RESID 226 (L): CB 42.583 42.583 43.014 -0.431 RESID 227 (L): N 125.533 125.533 125.280 0.253 RESID 227 (L): HA 4.563 4.563 4.550 0.013 RESID 227 (L): C 176.406 176.406 176.904 -0.498 RESID 227 (L): CA 53.812 53.812 53.472 0.340 RESID 227 (L): CB 40.202 40.202 41.766 -1.564 RESID 228 (P): HA 4.295 4.295 4.137 0.158 RESID 228 (P): C 179.449 179.449 178.552 0.897 RESID 228 (P): CA 66.350 66.350 65.864 0.486 RESID 228 (P): CB 31.957 31.957 31.698 0.259 RESID 229 (E): N 116.897 116.897 117.812 -0.915 RESID 229 (E): HA 4.121 4.121 4.108 0.013 RESID 229 (E): C 178.771 178.771 178.284 0.487 RESID 229 (E): CA 59.886 59.886 59.518 0.368 RESID 229 (E): CB 28.516 28.516 28.587 -0.071 RESID 230 (A): N 121.490 121.490 122.646 -1.156 RESID 230 (A): HA 4.063 4.063 4.019 0.044 RESID 230 (A): C 178.464 178.464 179.506 -1.042 RESID 230 (A): CA 54.786 54.786 55.072 -0.286 RESID 230 (A): CB 19.294 19.294 18.229 1.065 RESID 231 (H): N 118.035 118.035 117.925 0.110 RESID 231 (H): HA 4.003 4.003 4.280 -0.277 RESID 231 (H): C 176.548 176.548 177.588 -1.040 RESID 231 (H): CA 60.035 60.035 59.335 0.700 RESID 231 (H): CB 30.636 30.636 30.179 0.457 RESID 232 (S): N 111.430 111.430 115.978 -4.548 RESID 232 (S): HA 4.055 4.055 4.107 -0.052 RESID 232 (S): C 177.604 177.604 176.440 1.164 RESID 232 (S): CA 61.562 61.562 62.346 -0.784 RESID 232 (S): CB 62.659 62.659 63.308 -0.649 RESID 233 (L): N 121.487 121.487 119.757 1.730 RESID 233 (L): HA 4.124 4.124 4.260 -0.136 RESID 233 (L): C 179.954 179.954 178.378 1.576 RESID 233 (L): CA 57.882 57.882 57.302 0.580 RESID 233 (L): CB 42.690 42.690 41.670 1.020 RESID 234 (I): N 113.730 113.730 117.962 -4.232 RESID 234 (I): HA 4.022 4.022 3.494 0.528 RESID 234 (I): C 177.628 177.628 177.148 0.480 RESID 234 (I): CA 65.837 65.837 64.351 1.486 RESID 234 (I): CB 36.769 36.769 37.059 -0.289 RESID 235 (R): N 121.994 121.994 120.379 1.615 RESID 235 (R): HA 3.812 3.812 3.785 0.027 RESID 235 (R): C 178.236 178.236 178.527 -0.291 RESID 235 (R): CA 60.358 60.358 59.663 0.695 RESID 236 (Q): N 119.391 119.391 118.466 0.925 RESID 236 (Q): HA 4.035 4.035 4.063 -0.028 RESID 236 (Q): C 178.759 178.759 178.563 0.196 RESID 236 (Q): CA 58.802 58.802 58.487 0.315 RESID 236 (Q): CB 28.119 28.119 28.391 -0.272 RESID 237 (L): N 121.178 121.178 117.277 3.901 RESID 237 (L): HA 4.347 4.347 4.151 0.196 RESID 237 (L): C 179.032 179.032 178.774 0.258 RESID 237 (L): CA 58.030 58.030 57.462 0.568 RESID 237 (L): CB 42.065 42.065 40.858 1.207 RESID 238 (A): N 121.754 121.754 122.013 -0.259 RESID 238 (A): HA 3.951 3.951 4.078 -0.127 RESID 238 (A): C 179.520 179.520 179.553 -0.033 RESID 238 (A): CA 55.894 55.894 54.530 1.364 RESID 238 (A): CB 18.162 18.162 18.460 -0.298 RESID 239 (R): N 118.120 118.120 117.024 1.096 RESID 239 (R): HA 4.010 4.010 4.016 -0.006 RESID 239 (R): C 179.055 179.055 178.725 0.330 RESID 239 (R): CA 59.883 59.883 59.232 0.651 RESID 239 (R): CB 29.546 29.546 30.125 -0.579 RESID 240 (R): N 121.372 121.372 118.657 2.715 RESID 240 (R): C 178.491 178.491 178.297 0.194 RESID 240 (R): CA 57.808 57.808 58.987 -1.179 RESID 241 (C): N 116.184 116.184 116.964 -0.780 RESID 241 (C): HA 4.178 4.178 4.269 -0.091 RESID 241 (C): C 176.551 176.551 176.736 -0.185 RESID 241 (C): CA 64.845 64.845 62.012 2.833 RESID 241 (C): CB 27.364 27.364 26.219 1.145 RESID 242 (S): N 114.697 114.697 114.902 -0.205 RESID 242 (S): HA 3.986 3.986 4.153 -0.167 RESID 242 (S): CA 62.000 62.000 62.267 -0.267 RESID 242 (S): CB 62.769 62.769 62.861 -0.092 RESID 243 (E): N 122.380 122.380 120.380 2.000 RESID 243 (E): HA 4.023 4.023 4.106 -0.083 RESID 243 (E): C 179.484 179.484 178.653 0.831 RESID 243 (E): CA 59.394 59.394 58.928 0.466 RESID 243 (E): CB 30.009 30.009 29.327 0.682 RESID 244 (V): N 118.336 118.336 118.896 -0.560 RESID 244 (V): HA 3.723 3.723 3.668 0.055 RESID 244 (V): C 178.304 178.304 177.633 0.671 RESID 244 (V): CA 65.967 65.967 66.866 -0.899 RESID 244 (V): CB 31.601 31.601 31.190 0.411 RESID 245 (R): N 120.212 120.212 119.618 0.594 RESID 245 (R): HA 3.728 3.728 4.013 -0.285 RESID 245 (R): C 177.255 177.255 178.107 -0.852 RESID 245 (R): CA 59.586 59.586 58.867 0.719 RESID 245 (R): CB 30.794 30.794 29.353 1.441 RESID 246 (L): N 116.383 116.383 116.592 -0.209 RESID 246 (L): HA 4.189 4.189 4.030 0.159 RESID 246 (L): C 178.279 178.279 177.986 0.293 RESID 246 (L): CA 56.764 56.764 56.667 0.097 RESID 246 (L): CB 42.330 42.330 41.613 0.717 RESID 247 (L): N 117.433 117.433 116.331 1.102 RESID 247 (L): HA 4.339 4.339 4.250 0.089 RESID 247 (L): C 177.930 177.930 177.657 0.273 RESID 247 (L): CA 55.024 55.024 55.479 -0.455 RESID 247 (L): CB 42.254 42.254 42.690 -0.436 RESID 248 (V): N 118.009 118.009 118.971 -0.962 RESID 248 (V): HA 4.007 4.007 3.814 0.193 RESID 248 (V): C 176.093 176.093 175.994 0.099 RESID 248 (V): CA 62.753 62.753 63.600 -0.847 RESID 248 (V): CB 32.142 32.142 32.254 -0.112 RESID 249 (D): N 123.889 123.889 122.961 0.928 RESID 249 (D): HA 4.639 4.639 4.659 -0.020 RESID 249 (D): C 176.171 176.171 175.731 0.440 RESID 249 (D): CA 55.031 55.031 54.805 0.226 RESID 249 (D): CB 42.089 42.089 41.471 0.618 RESID 250 (S): N 113.509 113.509 114.521 -1.012 RESID 250 (S): HA 4.592 4.592 4.550 0.042 RESID 250 (S): C 174.673 174.673 175.051 -0.378 RESID 250 (S): CA 57.626 57.626 57.547 0.079 RESID 250 (S): CB 64.536 64.536 65.112 -0.576 RESID 251 (K): N 123.089 123.089 125.445 -2.356 RESID 251 (K): HA 4.065 4.065 4.075 -0.010 RESID 251 (K): C 175.837 175.837 176.624 -0.787 RESID 251 (K): CA 57.490 57.490 58.521 -1.031 RESID 251 (K): CB 32.100 32.100 32.592 -0.492 RESID 252 (D): N 117.431 117.431 117.485 -0.054 RESID 252 (D): HA 4.624 4.624 4.545 0.079 RESID 252 (D): C 175.468 175.468 176.741 -1.273 RESID 252 (D): CA 54.110 54.110 54.239 -0.129 RESID 252 (D): CB 41.098 41.098 40.784 0.314 RESID 253 (D): N 122.247 122.247 118.438 3.809 RESID 253 (D): HA 4.452 4.452 4.206 0.246 RESID 253 (D): CA 55.120 55.120 56.361 -1.241 RESID 253 (D): CB 43.601 43.601 40.922 2.679 RESID 254 (E): N 126.031 126.031 116.796 9.235 RESID 254 (E): CA 58.628 58.628 57.000 1.628 RESID 254 (E): CB 29.695 29.695 30.211 -0.516 RESID 255 (R): N 119.113 119.113 120.172 -1.059 RESID 255 (R): HA 4.187 4.187 4.451 -0.264 RESID 255 (R): C 177.334 177.334 177.768 -0.434 RESID 255 (R): CA 58.540 58.540 57.699 0.841 RESID 256 (V): N 116.595 116.595 122.332 -5.737 RESID 256 (V): HA 3.325 3.325 3.783 -0.458 RESID 256 (V): CA 69.497 69.497 68.198 1.298 RESID 256 (V): CB 29.501 29.501 29.287 0.214 RESID 257 (P): HA 3.578 3.578 4.095 -0.517 RESID 257 (P): C 177.704 177.704 178.331 -0.627 RESID 257 (P): CA 66.171 66.171 66.524 -0.353 RESID 257 (P): CB 31.669 31.669 30.774 0.895 RESID 258 (A): N 117.252 117.252 120.198 -2.946 RESID 258 (A): HA 3.950 3.950 4.076 -0.126 RESID 258 (A): C 179.046 179.046 180.105 -1.059 RESID 258 (A): CA 55.122 55.122 55.056 0.066 RESID 258 (A): CB 21.015 21.015 18.181 2.834 RESID 259 (L): N 117.741 117.741 119.621 -1.880 RESID 259 (L): HA 3.759 3.759 3.974 -0.215 RESID 259 (L): C 178.676 178.676 179.074 -0.398 RESID 259 (L): CA 58.027 58.027 58.523 -0.496 RESID 259 (L): CB 41.256 41.256 41.545 -0.289 RESID 260 (N): N 116.085 116.085 117.927 -1.842 RESID 260 (N): HA 4.182 4.182 4.420 -0.238 RESID 260 (N): C 178.872 178.872 178.154 0.718 RESID 260 (N): CA 55.750 55.750 55.979 -0.229 RESID 260 (N): CB 37.615 37.615 38.195 -0.580 RESID 261 (L): N 122.547 122.547 121.915 0.632 RESID 261 (L): HA 4.163 4.163 4.262 -0.099 RESID 261 (L): C 176.074 176.074 178.361 -2.287 RESID 261 (L): CA 54.422 54.422 57.117 -2.695 RESID 261 (L): CB 41.084 41.084 41.858 -0.774 RESID 262 (L): N 118.924 118.924 120.584 -1.660 RESID 262 (L): HA 3.913 3.913 4.002 -0.089 RESID 262 (L): C 178.947 178.947 179.104 -0.157 RESID 262 (L): CA 58.994 58.994 58.048 0.946 RESID 262 (L): CB 42.038 42.038 41.151 0.887 RESID 263 (I): N 117.776 117.776 117.362 0.414 RESID 263 (I): HA 3.429 3.429 3.739 -0.310 RESID 263 (I): C 178.496 178.496 177.844 0.652 RESID 263 (I): CA 66.981 66.981 63.370 3.611 RESID 263 (I): CB 39.130 39.130 35.926 3.204 RESID 264 (C): N 121.278 121.278 118.018 3.260 RESID 264 (C): HA 4.395 4.395 4.102 0.293 RESID 264 (C): C 176.124 176.124 177.410 -1.286 RESID 264 (C): CA 61.571 61.571 63.590 -2.019 RESID 264 (C): CB 25.955 25.955 26.330 -0.375 RESID 265 (L): N 118.506 118.506 120.180 -1.674 RESID 265 (L): HA 3.963 3.963 3.963 -0.000 RESID 265 (L): C 180.274 180.274 178.567 1.707 RESID 265 (L): CA 58.427 58.427 57.960 0.467 RESID 265 (L): CB 40.785 40.785 41.783 -0.998 RESID 266 (V): N 118.351 118.351 118.500 -0.149 RESID 266 (V): HA 3.813 3.813 3.725 0.088 RESID 266 (V): CA 68.205 68.205 66.844 1.361 RESID 266 (V): CB 32.256 32.256 31.359 0.897 RESID 267 (S): N 112.360 112.360 116.364 -4.004 RESID 267 (S): HA 4.051 4.051 4.177 -0.126 RESID 267 (S): C 175.589 175.589 177.108 -1.519 RESID 267 (S): CA 60.618 60.618 62.464 -1.845 RESID 267 (S): CB 63.778 63.778 62.820 0.958 RESID 268 (R): N 116.867 116.867 119.622 -2.755 RESID 268 (R): HA 4.580 4.580 4.157 0.423 RESID 268 (R): C 177.681 177.681 178.159 -0.478 RESID 268 (R): CA 56.455 56.455 58.831 -2.376 RESID 268 (R): CB 31.050 31.050 30.114 0.936 RESID 269 (Y): N 119.113 119.113 119.325 -0.212 RESID 269 (Y): HA 4.297 4.297 4.209 0.088 RESID 269 (Y): C 175.992 175.992 176.475 -0.483 RESID 269 (Y): CA 61.927 61.927 61.028 0.899 RESID 269 (Y): CB 39.007 39.007 39.082 -0.075 RESID 270 (F): N 113.253 113.253 116.860 -3.607 RESID 270 (F): HA 4.473 4.473 4.665 -0.192 RESID 270 (F): C 175.642 175.642 175.814 -0.172 RESID 270 (F): CA 59.203 59.203 60.157 -0.954 RESID 270 (F): CB 38.372 38.372 40.177 -1.805 RESID 271 (D): N 112.615 112.615 118.210 -5.595 RESID 271 (D): HA 4.346 4.346 4.398 -0.052 RESID 271 (D): C 175.421 175.421 175.195 0.226 RESID 271 (D): CA 56.329 56.329 55.199 1.130 RESID 271 (D): CB 39.489 39.489 39.346 0.143 RESID 272 (Q): N 118.604 118.604 118.442 0.162 RESID 272 (Q): HA 4.756 4.756 4.621 0.135 RESID 272 (Q): C 176.580 176.580 176.505 0.075 RESID 272 (Q): CA 52.056 52.056 54.875 -2.819 RESID 272 (Q): CB 26.224 26.224 28.394 -2.170 RESID 273 (R): N 120.769 120.769 122.633 -1.864 RESID 273 (R): HA 3.877 3.877 4.007 -0.130 RESID 273 (R): C 177.294 177.294 176.708 0.586 RESID 273 (R): CA 59.150 59.150 58.981 0.169 RESID 273 (R): CB 30.249 30.249 29.912 0.337 RESID 274 (D): N 116.531 116.531 116.626 -0.095 RESID 274 (D): HA 4.394 4.394 4.495 -0.101 RESID 274 (D): C 176.287 176.287 177.019 -0.732 RESID 274 (D): CA 55.013 55.013 55.693 -0.680 RESID 274 (D): CB 38.743 38.743 40.056 -1.313 RESID 275 (L): N 119.449 119.449 120.363 -0.914 RESID 275 (L): HA 4.422 4.422 4.370 0.052 RESID 275 (L): C 175.775 175.775 178.152 -2.377 RESID 275 (L): CA 53.986 53.986 54.752 -0.766 RESID 275 (L): CB 41.189 41.189 41.985 -0.796 RESID 276 (A): N 120.138 120.138 121.048 -0.910 RESID 276 (A): HA 4.193 4.193 4.004 0.189 RESID 276 (A): C 178.151 178.151 177.147 1.004 RESID 276 (A): CA 52.193 52.193 54.957 -2.764 RESID 276 (A): CB 19.789 19.789 19.280 0.509 RESID 277 (D): N 120.481 120.481 111.077 9.404 RESID 277 (D): HA 4.675 4.675 4.558 0.117 RESID 277 (D): C 175.832 175.832 175.801 0.031 RESID 277 (D): CA 54.497 54.497 53.988 0.509 RESID 277 (D): CB 41.128 41.128 40.892 0.236 RESID 278 (E): N 125.411 125.411 120.450 4.961 RESID 278 (E): HA 4.724 4.724 4.752 -0.028 RESID 278 (E): C 174.468 174.468 175.642 -1.174 RESID 278 (E): CA 53.412 53.412 53.561 -0.149 RESID 278 (E): CB 30.265 30.265 30.058 0.206 RESID 279 (P): HA 4.401 4.401 4.396 0.005 RESID 279 (P): C 176.774 176.774 176.960 -0.186 RESID 279 (P): CA 63.222 63.222 64.407 -1.185 RESID 279 (P): CB 32.237 32.237 32.213 0.024 RESID 280 (S): N 115.767 115.767 112.089 3.678 RESID 280 (S): HA 4.400 4.400 4.736 -0.336 RESID 280 (S): C 174.367 174.367 174.392 -0.025 RESID 280 (S): CA 58.311 58.311 57.435 0.876 RESID 280 (S): CB 63.731 63.731 63.038 0.693 RESID 281 (L): N 123.948 123.948 118.790 5.158 RESID 281 (L): HA 4.376 4.376 4.019 0.357 RESID 281 (L): C 176.913 176.913 175.885 1.028 RESID 281 (L): CA 55.022 55.022 56.042 -1.020 RESID 281 (L): CB 42.499 42.499 40.052 2.447 RESID 282 (E): N 121.552 121.552 111.454 10.098 RESID 282 (E): HA 4.247 4.247 4.012 0.235 RESID 282 (E): C 174.914 174.914 175.397 -0.483 RESID 282 (E): CA 56.369 56.369 58.050 -1.681 RESID 282 (E): CB 30.657 30.657 27.897 2.760 N HA C CA CB H RESID 97 (S): 2.596 0.010 -0.991 -4.394 1.127 ----- RESID 98 (P): ----- 0.041 1.138 -0.223 2.350 ----- RESID 99 (T): -2.337 0.134 0.151 0.054 1.912 ----- RESID 100 (L): 1.408 0.103 0.862 0.230 -0.378 ----- RESID 101 (Q): -1.164 0.066 -0.461 1.219 0.186 ----- RESID 102 (W): 0.973 -0.310 -0.177 3.445 0.062 ----- RESID 103 (Q): -0.661 -0.031 -1.131 1.075 -0.881 ----- RESID 104 (Q): -1.780 -0.129 1.373 0.165 -0.174 ----- RESID 105 (Q): 1.943 0.141 0.551 -0.219 -0.250 ----- RESID 106 (Q): -1.510 -0.170 1.950 -1.476 -2.619 ----- RESID 107 (V): 1.707 -0.228 -0.457 2.072 -0.179 ----- RESID 108 (A): 1.402 0.288 1.726 -0.055 -0.482 ----- RESID 109 (Q): 0.128 0.037 0.666 0.340 0.195 ----- RESID 110 (F): -0.462 0.245 -0.351 -0.633 0.782 ----- RESID 111 (S): -0.340 -0.368 0.482 0.575 -0.248 ----- RESID 112 (T): -0.858 -0.203 -0.388 0.547 -0.382 ----- RESID 113 (V): 3.127 0.183 1.028 0.425 0.419 ----- RESID 114 (R): 0.309 -0.266 0.640 0.429 0.712 ----- RESID 115 (Q): 1.409 0.066 0.902 0.151 -0.056 ----- RESID 116 (N): 1.555 0.030 0.776 0.407 0.324 ----- RESID 117 (V): 2.415 0.099 0.591 0.815 -0.041 ----- RESID 118 (N): -0.952 0.029 0.802 0.191 0.721 ----- RESID 119 (K): 1.255 -0.012 -0.033 -0.069 0.605 ----- RESID 120 (H): -1.743 0.177 -1.245 0.902 1.938 ----- RESID 121 (R): 1.350 0.004 -0.447 1.131 0.238 ----- RESID 122 (S): -1.219 -0.182 0.188 0.877 -0.581 ----- RESID 123 (H): 0.606 -0.262 0.136 0.119 0.016 ----- RESID 124 (W): -0.637 0.460 -0.134 1.112 0.411 ----- RESID 125 (K): 0.381 0.093 -0.931 -0.276 0.052 ----- RESID 126 (S): -1.627 -0.073 0.304 0.353 0.911 ----- RESID 127 (Q): 2.046 -0.627 0.964 0.473 -2.110 ----- RESID 128 (Q): 3.830 -0.252 -0.047 1.676 0.166 ----- RESID 129 (L): 4.345 0.372 1.417 -1.909 3.243 ----- RESID 130 (D): 1.728 -0.005 1.182 0.871 -0.656 ----- RESID 131 (S): 4.287 0.811 0.727 -0.513 -1.008 ----- RESID 132 (N): 4.827 0.073 0.140 0.857 -1.494 ----- RESID 133 (V): 5.726 0.193 0.218 -1.067 0.519 ----- RESID 134 (T): 6.546 -0.213 0.272 -1.096 -0.512 ----- RESID 135 (M): 2.861 -0.891 0.137 2.000 -2.567 ----- RESID 136 (P): ----- 0.277 -0.225 -1.506 -0.574 ----- RESID 137 (K): -3.002 0.659 1.483 -0.368 -0.318 ----- RESID 138 (S): 3.823 -0.358 -0.683 1.929 -0.475 ----- RESID 139 (E): -0.587 0.133 -0.323 0.084 -0.298 ----- RESID 140 (D): 1.479 -0.367 -2.060 -0.419 -0.988 ----- RESID 141 (E): 6.058 -1.644 -0.360 -1.876 -0.017 ----- RESID 142 (E): -3.200 -0.036 0.528 -1.067 0.794 ----- RESID 143 (G): 0.912 ----- 1.510 1.318 ----- ----- RESID 144 (W): -0.753 -0.335 0.027 3.430 0.594 ----- RESID 145 (K): -1.071 -0.360 -0.787 1.056 -0.124 ----- RESID 146 (K): -1.453 -0.255 0.803 0.453 0.533 ----- RESID 147 (F): 2.020 0.001 -1.966 0.611 1.123 ----- RESID 148 (C): -3.924 -0.251 -0.413 1.016 -0.416 ----- RESID 149 (L): -7.160 0.049 1.527 0.823 1.268 ----- RESID 150 (G): -0.488 ----- -1.521 -0.291 ----- ----- RESID 151 (E): -5.338 ----- ----- ----- ----- ----- RESID 152 (K): ----- 0.107 0.720 -0.012 0.058 ----- RESID 153 (L): 3.248 0.295 0.073 -1.438 0.433 ----- RESID 154 (C): -0.702 0.210 -2.206 -0.477 0.422 ----- RESID 155 (A): 1.182 0.197 1.428 -0.715 2.708 ----- RESID 156 (D): 0.186 -0.001 -0.017 -0.263 -0.696 ----- RESID 157 (G): -0.657 ----- -0.534 -0.304 ----- ----- RESID 158 (A): 3.496 0.476 0.053 -0.032 1.411 ----- RESID 159 (V): -1.616 0.455 -1.460 -2.813 0.688 ----- RESID 160 (G): 7.645 ----- -1.260 -0.259 ----- ----- RESID 161 (P): ----- -0.092 1.172 -0.095 2.380 ----- RESID 162 (A): -0.152 -0.014 1.501 0.187 -0.670 ----- RESID 163 (T): -1.962 0.561 -0.479 -1.805 1.133 ----- RESID 164 (N): 3.002 0.331 0.095 -0.910 0.851 ----- RESID 165 (E): 2.338 -0.013 0.761 0.703 2.638 ----- RESID 166 (S): 0.879 -0.192 -1.000 0.663 -0.475 ----- RESID 167 (P): ----- 0.177 -0.110 -1.295 0.031 ----- RESID 168 (G): 5.487 ----- -1.043 -0.080 ----- ----- RESID 169 (I): -1.704 -0.322 0.828 -0.020 -0.764 ----- RESID 170 (D): 2.433 -0.404 1.012 0.147 -1.287 ----- RESID 171 (Y): -0.537 0.056 0.008 -1.990 -0.780 ----- RESID 172 (V): 1.648 0.126 ----- -1.322 0.028 ----- RESID 173 (Q): 0.967 -0.177 ----- -0.018 2.340 ----- RESID 174 (I): -3.000 0.083 -0.167 0.869 -0.251 ----- RESID 175 (G): 3.682 ----- -0.590 -0.031 ----- ----- RESID 176 (F): -0.237 -0.743 2.326 ----- 0.073 ----- RESID 178 (P): ----- ----- -1.955 -1.905 -6.381 ----- RESID 179 (L): 6.375 -0.895 1.236 0.809 -2.551 ----- RESID 180 (L): 9.216 -0.168 ----- 0.345 -0.714 ----- RESID 181 (S): ----- ----- -1.112 0.140 0.342 ----- RESID 182 (I): -1.128 0.267 -0.539 -0.017 1.303 ----- RESID 183 (V): -9.136 0.568 1.525 -0.570 0.707 ----- RESID 184 (S): 1.172 -0.034 -1.270 1.815 0.086 ----- RESID 185 (R): -3.572 -0.052 -0.139 -0.067 0.654 ----- RESID 186 (M): 0.033 0.048 0.078 0.168 1.638 ----- RESID 187 (N): 2.799 0.151 -1.386 -2.097 -2.700 ----- RESID 188 (Q): -3.348 -0.232 0.633 -0.507 -0.272 ----- RESID 189 (A): 3.164 -0.110 1.298 0.152 -0.909 ----- RESID 190 (T): 1.399 -0.171 -1.941 1.004 -0.530 ----- RESID 191 (V): 1.098 -0.390 -0.314 1.606 0.475 ----- RESID 192 (T): -3.134 -0.483 -0.686 0.865 -0.436 ----- RESID 193 (S): 1.135 -0.248 -2.327 1.083 5.360 ----- RESID 194 (V): -1.605 -0.729 1.277 0.740 -1.771 ----- RESID 195 (L): 2.075 -0.167 1.066 1.275 -0.019 ----- RESID 196 (E): 3.317 0.541 -0.559 0.657 -1.082 ----- RESID 197 (Y): 2.021 0.412 1.341 -2.115 -0.863 ----- RESID 198 (L): 0.026 0.205 0.336 -0.176 0.483 ----- RESID 199 (S): 3.392 0.145 0.979 1.298 -0.059 ----- RESID 200 (N): 3.046 0.017 1.460 0.409 -0.504 ----- RESID 201 (W): 1.273 0.075 1.527 1.762 -0.333 ----- RESID 202 (F): 3.569 0.220 1.682 -3.128 -4.745 ----- RESID 203 (G): -3.715 ----- -1.346 1.520 ----- ----- RESID 204 (E): -3.384 0.438 -1.225 -2.280 2.301 ----- RESID 205 (R): -1.150 0.272 -1.866 -0.846 2.950 ----- RESID 206 (D): -7.281 0.268 -0.750 -0.604 0.643 ----- RESID 207 (F): 8.633 -0.044 0.113 1.280 4.581 ----- RESID 208 (T): -1.066 1.196 -0.956 -4.877 0.607 ----- RESID 209 (P): ----- -0.186 -0.914 0.030 0.174 ----- RESID 210 (E): -3.173 -0.303 0.850 2.106 -0.537 ----- RESID 211 (L): -2.663 -0.263 -0.532 -0.550 0.049 ----- RESID 212 (G): 1.008 ----- -1.334 1.692 ----- ----- RESID 213 (R): -4.439 -1.422 1.192 0.213 -0.934 ----- RESID 214 (W): -2.025 -0.316 0.237 3.575 -0.257 ----- RESID 215 (L): -3.455 0.282 0.005 -0.026 0.252 ----- RESID 216 (Y): 1.464 -0.216 -0.730 2.561 3.581 ----- RESID 217 (A): -0.846 0.312 0.099 1.313 3.253 ----- RESID 218 (L): -2.698 0.133 0.592 0.524 -0.905 ----- RESID 219 (L): -1.433 0.211 0.866 0.582 0.583 ----- RESID 220 (A): -1.195 -0.463 -0.993 -0.038 -0.979 ----- RESID 221 (C): -1.948 -0.203 1.562 3.334 1.135 ----- RESID 222 (L): 1.533 -0.080 0.446 0.601 -1.176 ----- RESID 223 (E): 4.361 -0.194 -2.307 1.399 -0.018 ----- RESID 224 (K): -0.937 0.380 -0.571 -4.301 2.889 ----- RESID 225 (P): ----- 0.093 -0.424 -1.294 2.106 ----- RESID 226 (L): -0.881 -0.336 1.630 1.164 -0.431 ----- RESID 227 (L): 0.253 0.013 -0.498 0.340 -1.564 ----- RESID 228 (P): ----- 0.158 0.897 0.486 0.259 ----- RESID 229 (E): -0.915 0.013 0.487 0.368 -0.071 ----- RESID 230 (A): -1.156 0.044 -1.042 -0.286 1.065 ----- RESID 231 (H): 0.110 -0.277 -1.040 0.700 0.457 ----- RESID 232 (S): -4.548 -0.052 1.164 -0.784 -0.649 ----- RESID 233 (L): 1.730 -0.136 1.576 0.580 1.020 ----- RESID 234 (I): -4.232 0.528 0.480 1.486 -0.289 ----- RESID 235 (R): 1.615 0.027 -0.291 0.695 ----- ----- RESID 236 (Q): 0.925 -0.028 0.196 0.315 -0.272 ----- RESID 237 (L): 3.901 0.196 0.258 0.568 1.207 ----- RESID 238 (A): -0.259 -0.127 -0.033 1.364 -0.298 ----- RESID 239 (R): 1.096 -0.006 0.330 0.651 -0.579 ----- RESID 240 (R): 2.715 ----- 0.194 -1.179 ----- ----- RESID 241 (C): -0.780 -0.091 -0.185 2.833 1.145 ----- RESID 242 (S): -0.205 -0.167 ----- -0.267 -0.092 ----- RESID 243 (E): 2.000 -0.083 0.831 0.466 0.682 ----- RESID 244 (V): -0.560 0.055 0.671 -0.899 0.411 ----- RESID 245 (R): 0.594 -0.285 -0.852 0.719 1.441 ----- RESID 246 (L): -0.209 0.159 0.293 0.097 0.717 ----- RESID 247 (L): 1.102 0.089 0.273 -0.455 -0.436 ----- RESID 248 (V): -0.962 0.193 0.099 -0.847 -0.112 ----- RESID 249 (D): 0.928 -0.020 0.440 0.226 0.618 ----- RESID 250 (S): -1.012 0.042 -0.378 0.079 -0.576 ----- RESID 251 (K): -2.356 -0.010 -0.787 -1.031 -0.492 ----- RESID 252 (D): -0.054 0.079 -1.273 -0.129 0.314 ----- RESID 253 (D): 3.809 0.246 ----- -1.241 2.679 ----- RESID 254 (E): 9.235 ----- ----- 1.628 -0.516 ----- RESID 255 (R): -1.059 -0.264 -0.434 0.841 ----- ----- RESID 256 (V): -5.737 -0.458 ----- 1.298 0.214 ----- RESID 257 (P): ----- -0.517 -0.627 -0.353 0.895 ----- RESID 258 (A): -2.946 -0.126 -1.059 0.066 2.834 ----- RESID 259 (L): -1.880 -0.215 -0.398 -0.496 -0.289 ----- RESID 260 (N): -1.842 -0.238 0.718 -0.229 -0.580 ----- RESID 261 (L): 0.632 -0.099 -2.287 -2.695 -0.774 ----- RESID 262 (L): -1.660 -0.089 -0.157 0.946 0.887 ----- RESID 263 (I): 0.414 -0.310 0.652 3.611 3.204 ----- RESID 264 (C): 3.260 0.293 -1.286 -2.019 -0.375 ----- RESID 265 (L): -1.674 -0.000 1.707 0.467 -0.998 ----- RESID 266 (V): -0.149 0.088 ----- 1.361 0.897 ----- RESID 267 (S): -4.004 -0.126 -1.519 -1.845 0.958 ----- RESID 268 (R): -2.755 0.423 -0.478 -2.376 0.936 ----- RESID 269 (Y): -0.212 0.088 -0.483 0.899 -0.075 ----- RESID 270 (F): -3.607 -0.192 -0.172 -0.954 -1.805 ----- RESID 271 (D): -5.595 -0.052 0.226 1.130 0.143 ----- RESID 272 (Q): 0.162 0.135 0.075 -2.819 -2.170 ----- RESID 273 (R): -1.864 -0.130 0.586 0.169 0.337 ----- RESID 274 (D): -0.095 -0.101 -0.732 -0.680 -1.313 ----- RESID 275 (L): -0.914 0.052 -2.377 -0.766 -0.796 ----- RESID 276 (A): -0.910 0.189 1.004 -2.764 0.509 ----- RESID 277 (D): 9.404 0.117 0.031 0.509 0.236 ----- RESID 278 (E): 4.961 -0.028 -1.174 -0.149 0.206 ----- RESID 279 (P): ----- 0.005 -0.186 -1.185 0.024 ----- RESID 280 (S): 3.678 -0.336 -0.025 0.876 0.693 ----- RESID 281 (L): 5.158 0.357 1.028 -1.020 2.447 ----- RESID 282 (E): 10.098 0.235 -0.483 -1.681 2.760 ----- DATA CS_STAT_INFO N RMS: 3.166 ppm Count: 173 Average Difference: -0.393 +/- 3.151 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 181 Average Difference: 0.014 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 1.004 ppm Count: 177 Average Difference: 0.005 +/- 1.007 ppm DATA CS_STAT_INFO CA RMS: 1.368 ppm Count: 184 Average Difference: -0.056 +/- 1.371 ppm DATA CS_STAT_INFO CB RMS: 1.439 ppm Count: 174 Average Difference: -0.210 +/- 1.428 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 96 (Y): HA 4.500 4.500 4.084 0.416 RESID 96 (Y): C 175.185 175.185 175.464 -0.279 RESID 96 (Y): CA 57.577 57.577 59.639 -2.062 RESID 96 (Y): CB 38.975 38.975 37.161 1.814 RESID 97 (S): N 117.165 117.165 114.834 2.331 RESID 97 (S): HA 4.445 4.445 4.615 -0.170 RESID 97 (S): C 172.747 172.747 174.398 -1.651 RESID 97 (S): CA 56.428 56.428 60.195 -3.767 RESID 97 (S): CB 63.554 63.554 63.540 0.014 RESID 98 (P): HA 4.608 4.608 4.272 0.336 RESID 98 (P): C 177.281 177.281 178.297 -1.016 RESID 98 (P): CA 62.243 62.243 65.173 -2.930 RESID 98 (P): CB 32.637 32.637 31.365 1.272 RESID 99 (T): N 113.440 113.440 112.206 1.234 RESID 99 (T): HA 4.243 4.243 4.341 -0.098 RESID 99 (T): C 175.850 175.850 175.957 -0.107 RESID 99 (T): CA 61.853 61.853 61.750 0.103 RESID 99 (T): CB 70.651 70.651 68.203 2.448 RESID 100 (L): N 122.812 122.812 123.096 -0.284 RESID 100 (L): HA 4.096 4.096 3.895 0.201 RESID 100 (L): C 179.152 179.152 178.132 1.020 RESID 100 (L): CA 58.127 58.127 57.639 0.487 RESID 100 (L): CB 41.270 41.270 41.658 -0.388 RESID 101 (Q): N 117.908 117.908 117.933 -0.025 RESID 101 (Q): HA 4.126 4.126 3.697 0.429 RESID 101 (Q): C 178.219 178.219 178.118 0.101 RESID 101 (Q): CA 59.803 59.803 58.675 1.128 RESID 101 (Q): CB 28.137 28.137 27.321 0.816 RESID 102 (W): N 121.784 121.784 118.585 3.199 RESID 102 (W): HA 4.155 4.155 4.648 -0.493 RESID 102 (W): C 178.685 178.685 178.792 -0.107 RESID 102 (W): CA 62.579 62.579 57.941 4.638 RESID 102 (W): CB 29.029 29.029 28.709 0.320 RESID 103 (Q): N 117.024 117.024 118.883 -1.859 RESID 103 (Q): HA 3.980 3.980 3.953 0.027 RESID 103 (Q): C 178.050 178.050 178.429 -0.379 RESID 103 (Q): CA 60.048 60.048 59.034 1.014 RESID 103 (Q): CB 27.808 27.808 28.449 -0.641 RESID 104 (Q): N 117.440 117.440 118.318 -0.878 RESID 104 (Q): HA 3.918 3.918 3.992 -0.074 RESID 104 (Q): C 179.675 179.675 178.583 1.092 RESID 104 (Q): CA 59.003 59.003 58.967 0.036 RESID 104 (Q): CB 28.017 28.017 28.220 -0.203 RESID 105 (Q): N 120.643 120.643 117.847 2.796 RESID 105 (Q): HA 4.048 4.048 3.914 0.134 RESID 105 (Q): C 178.973 178.973 178.532 0.441 RESID 105 (Q): CA 58.756 58.756 58.835 -0.079 RESID 105 (Q): CB 27.881 27.881 28.157 -0.275 RESID 106 (Q): N 117.528 117.528 118.731 -1.203 RESID 106 (Q): HA 3.899 3.899 4.154 -0.255 RESID 106 (Q): C 180.383 180.383 178.681 1.702 RESID 106 (Q): CA 57.248 57.248 58.535 -1.287 RESID 106 (Q): CB 25.974 25.974 28.320 -2.346 RESID 107 (V): N 122.091 122.091 120.688 1.403 RESID 107 (V): HA 3.510 3.510 3.755 -0.245 RESID 107 (V): C 177.335 177.335 177.961 -0.626 RESID 107 (V): CA 67.461 67.461 65.324 2.137 RESID 107 (V): CB 31.668 31.668 31.764 -0.096 RESID 108 (A): N 123.158 123.158 121.568 1.590 RESID 108 (A): HA 4.214 4.214 3.918 0.296 RESID 108 (A): C 181.095 181.095 179.483 1.612 RESID 108 (A): CA 55.399 55.399 55.292 0.107 RESID 108 (A): CB 17.894 17.894 18.044 -0.150 RESID 109 (Q): N 117.356 117.356 118.301 -0.945 RESID 109 (Q): HA 4.130 4.130 4.111 0.019 RESID 109 (Q): C 178.527 178.527 178.011 0.516 RESID 109 (Q): CA 58.554 58.554 58.702 -0.147 RESID 109 (Q): CB 28.292 28.292 28.629 -0.337 RESID 110 (F): N 121.228 121.228 120.725 0.503 RESID 110 (F): HA 4.414 4.414 4.149 0.265 RESID 110 (F): C 177.032 177.032 177.058 -0.026 RESID 110 (F): CA 60.296 60.296 61.238 -0.942 RESID 110 (F): CB 39.876 39.876 39.025 0.851 RESID 111 (S): N 113.322 113.322 113.861 -0.539 RESID 111 (S): HA 3.831 3.831 4.180 -0.349 RESID 111 (S): C 177.382 177.382 176.913 0.469 RESID 111 (S): CA 62.141 62.141 61.539 0.602 RESID 111 (S): CB 62.815 62.815 62.500 0.315 RESID 112 (T): N 118.330 118.330 119.041 -0.711 RESID 112 (T): HA 3.919 3.919 4.061 -0.142 RESID 112 (T): C 176.028 176.028 176.604 -0.576 RESID 112 (T): CA 66.668 66.668 66.401 0.267 RESID 112 (T): CB 68.590 68.590 68.803 -0.213 RESID 113 (V): N 124.537 124.537 120.596 3.941 RESID 113 (V): HA 3.634 3.634 3.518 0.116 RESID 113 (V): C 178.449 178.449 177.522 0.927 RESID 113 (V): CA 67.193 67.193 66.402 0.791 RESID 113 (V): CB 31.856 31.856 30.975 0.881 RESID 114 (R): N 118.481 118.481 118.383 0.098 RESID 114 (R): HA 3.533 3.533 3.786 -0.253 RESID 114 (R): C 179.350 179.350 178.793 0.557 RESID 114 (R): CA 60.002 60.002 59.518 0.484 RESID 114 (R): CB 30.391 30.391 29.679 0.712 RESID 115 (Q): N 119.179 119.179 117.662 1.517 RESID 115 (Q): HA 4.089 4.089 4.031 0.058 RESID 115 (Q): C 178.700 178.700 177.810 0.890 RESID 115 (Q): CA 58.828 58.828 58.743 0.085 RESID 115 (Q): CB 28.230 28.230 28.309 -0.079 RESID 116 (N): N 120.054 120.054 117.911 2.143 RESID 116 (N): HA 4.334 4.334 4.456 -0.122 RESID 116 (N): C 178.100 178.100 177.077 1.023 RESID 116 (N): CA 56.052 56.052 55.809 0.242 RESID 116 (N): CB 37.526 37.526 38.105 -0.579 RESID 117 (V): N 122.251 122.251 117.367 4.884 RESID 117 (V): HA 3.699 3.699 3.698 0.001 RESID 117 (V): C 178.103 178.103 176.958 1.145 RESID 117 (V): CA 66.907 66.907 65.794 1.113 RESID 117 (V): CB 31.575 31.575 31.061 0.514 RESID 118 (N): N 116.050 116.050 118.131 -2.081 RESID 118 (N): HA 4.434 4.434 4.590 -0.156 RESID 118 (N): C 178.086 178.086 178.109 -0.023 RESID 118 (N): CA 56.501 56.501 55.895 0.606 RESID 118 (N): CB 38.954 38.954 38.748 0.206 RESID 119 (K): N 119.425 119.425 120.508 -1.083 RESID 119 (K): HA 4.043 4.043 4.081 -0.038 RESID 119 (K): C 178.586 178.586 179.112 -0.526 RESID 119 (K): CA 59.138 59.138 59.508 -0.369 RESID 119 (K): CB 32.884 32.884 32.488 0.396 RESID 120 (H): N 114.200 114.200 116.759 -2.559 RESID 120 (H): HA 5.122 5.122 4.791 0.331 RESID 120 (H): C 175.955 175.955 177.516 -1.561 RESID 120 (H): CA 56.461 56.461 57.638 -1.177 RESID 120 (H): CB 31.124 31.124 29.305 1.819 RESID 121 (R): N 122.648 122.648 120.956 1.692 RESID 121 (R): HA 4.262 4.262 4.147 0.115 RESID 121 (R): C 177.934 177.934 178.190 -0.256 RESID 121 (R): CA 61.263 61.263 59.910 1.353 RESID 121 (R): CB 30.398 30.398 29.914 0.484 RESID 122 (S): N 112.283 112.283 113.469 -1.186 RESID 122 (S): HA 4.101 4.101 4.258 -0.157 RESID 122 (S): C 176.528 176.528 176.444 0.084 RESID 122 (S): CA 61.974 61.974 61.289 0.685 RESID 122 (S): CB 62.389 62.389 62.878 -0.489 RESID 123 (H): N 121.322 121.322 120.962 0.360 RESID 123 (H): HA 4.086 4.086 4.262 -0.176 RESID 123 (H): C 177.890 177.890 177.486 0.404 RESID 123 (H): CA 59.262 59.262 59.253 0.009 RESID 123 (H): CB 29.235 29.235 29.377 -0.141 RESID 124 (W): N 120.217 120.217 120.100 0.117 RESID 124 (W): HA 4.188 4.188 3.809 0.379 RESID 124 (W): C 178.275 178.275 178.498 -0.223 RESID 124 (W): CA 60.368 60.368 59.203 1.165 RESID 124 (W): CB 29.688 29.688 29.171 0.517 RESID 125 (K): N 117.737 117.737 118.466 -0.729 RESID 125 (K): HA 4.085 4.085 4.085 -0.000 RESID 125 (K): C 176.317 176.317 177.903 -1.586 RESID 125 (K): CA 58.549 58.549 58.864 -0.315 RESID 125 (K): CB 32.244 32.244 32.114 0.130 RESID 126 (S): N 111.437 111.437 113.336 -1.899 RESID 126 (S): HA 4.404 4.404 4.406 -0.002 RESID 126 (S): C 174.663 174.663 174.400 0.263 RESID 126 (S): CA 58.816 58.816 58.901 -0.085 RESID 126 (S): CB 64.064 64.064 63.220 0.844 RESID 127 (Q): N 121.065 121.065 120.777 0.288 RESID 127 (Q): HA 4.143 4.143 4.452 -0.309 RESID 127 (Q): C 175.675 175.675 175.961 -0.286 RESID 127 (Q): CA 54.598 54.598 55.126 -0.528 RESID 127 (Q): CB 29.016 29.016 29.719 -0.703 RESID 128 (Q): N 122.790 122.790 119.801 2.989 RESID 128 (Q): HA 4.168 4.168 4.243 -0.075 RESID 128 (Q): C 176.252 176.252 178.087 -1.835 RESID 128 (Q): CA 56.279 56.279 56.757 -0.478 RESID 128 (Q): CB 29.123 29.123 28.493 0.630 RESID 129 (L): N 125.901 125.901 120.787 5.114 RESID 129 (L): HA 4.393 4.393 4.108 0.285 RESID 129 (L): C 177.327 177.327 177.245 0.082 RESID 129 (L): CA 54.367 54.367 57.229 -2.862 RESID 129 (L): CB 43.272 43.272 41.202 2.070 RESID 130 (D): N 123.337 123.337 117.222 6.115 RESID 130 (D): HA 4.527 4.527 4.337 0.190 RESID 130 (D): C 177.425 177.425 177.226 0.199 RESID 130 (D): CA 55.088 55.088 56.266 -1.178 RESID 130 (D): CB 41.968 41.968 39.952 2.016 RESID 131 (S): N 117.891 117.891 112.366 5.525 RESID 131 (S): HA 4.202 4.202 4.104 0.098 RESID 131 (S): C 174.632 174.632 174.454 0.178 RESID 131 (S): CA 60.465 60.465 60.766 -0.300 RESID 131 (S): CB 63.170 63.170 63.657 -0.487 RESID 132 (N): N 118.046 118.046 112.826 5.220 RESID 132 (N): HA 4.672 4.672 4.637 0.035 RESID 132 (N): C 174.753 174.753 174.397 0.356 RESID 132 (N): CA 53.673 53.673 53.193 0.480 RESID 132 (N): CB 38.334 38.334 41.648 -3.314 RESID 133 (V): N 121.404 121.404 117.430 3.974 RESID 133 (V): HA 3.787 3.787 3.436 0.351 RESID 133 (V): C 174.893 174.893 174.150 0.743 RESID 133 (V): CA 62.549 62.549 63.763 -1.214 RESID 133 (V): CB 31.879 31.879 30.295 1.584 RESID 134 (T): N 123.751 123.751 117.727 6.024 RESID 134 (T): HA 4.231 4.231 4.503 -0.272 RESID 134 (T): C 173.798 173.798 173.476 0.322 RESID 134 (T): CA 60.795 60.795 62.263 -1.468 RESID 134 (T): CB 69.548 69.548 70.021 -0.473 RESID 135 (M): N 126.730 126.730 123.903 2.827 RESID 135 (M): HA 3.330 3.330 4.238 -0.908 RESID 135 (M): C 172.995 172.995 172.915 0.080 RESID 135 (M): CA 53.714 53.714 51.819 1.895 RESID 135 (M): CB 32.175 32.175 34.159 -1.984 RESID 136 (P): HA 4.071 4.071 3.819 0.252 RESID 136 (P): C 175.496 175.496 175.610 -0.114 RESID 136 (P): CA 61.536 61.536 62.925 -1.389 RESID 136 (P): CB 30.477 30.477 31.383 -0.906 RESID 137 (K): N 120.647 120.647 124.719 -4.072 RESID 137 (K): HA 4.252 4.252 3.685 0.567 RESID 137 (K): C 179.964 179.964 178.183 1.781 RESID 137 (K): CA 56.651 56.651 57.085 -0.434 RESID 137 (K): CB 32.293 32.293 32.988 -0.695 RESID 138 (S): N 118.929 118.929 116.062 2.867 RESID 138 (S): HA 4.170 4.170 4.367 -0.197 RESID 138 (S): C 175.171 175.171 176.003 -0.832 RESID 138 (S): CA 63.324 63.324 61.166 2.159 RESID 138 (S): CB 62.860 62.860 63.381 -0.521 RESID 139 (E): N 117.137 117.137 119.751 -2.614 RESID 139 (E): HA 4.372 4.372 4.191 0.181 RESID 139 (E): C 175.738 175.738 175.877 -0.139 RESID 139 (E): CA 57.543 57.543 57.564 -0.021 RESID 139 (E): CB 28.801 28.801 29.333 -0.532 RESID 140 (D): N 121.275 121.275 118.418 2.857 RESID 140 (D): HA 4.626 4.626 4.872 -0.246 RESID 140 (D): C 173.775 173.775 175.303 -1.528 RESID 140 (D): CA 52.445 52.445 53.794 -1.349 RESID 140 (D): CB 39.864 39.864 41.205 -1.341 RESID 141 (E): N 127.790 127.790 122.588 5.202 RESID 141 (E): HA 2.317 2.317 4.115 -1.798 RESID 141 (E): C 177.695 177.695 177.681 0.014 RESID 141 (E): CA 59.241 59.241 59.733 -0.492 RESID 141 (E): CB 29.779 29.779 29.857 -0.078 RESID 142 (E): N 116.405 116.405 119.198 -2.793 RESID 142 (E): HA 3.921 3.921 3.947 -0.026 RESID 142 (E): C 179.454 179.454 179.001 0.453 RESID 142 (E): CA 58.891 58.891 59.377 -0.486 RESID 142 (E): CB 29.018 29.018 28.925 0.093 RESID 143 (G): N 108.715 108.715 108.279 0.436 RESID 143 (G): C 177.624 177.624 175.945 1.679 RESID 143 (G): CA 47.291 47.291 46.453 0.838 RESID 144 (W): N 123.257 123.257 123.651 -0.394 RESID 144 (W): HA 4.178 4.178 4.380 -0.202 RESID 144 (W): C 178.411 178.411 178.373 0.038 RESID 144 (W): CA 61.970 61.970 59.287 2.683 RESID 144 (W): CB 30.110 30.110 29.418 0.692 RESID 145 (K): N 119.430 119.430 117.920 1.510 RESID 145 (K): HA 3.467 3.467 3.727 -0.260 RESID 145 (K): C 177.648 177.648 178.597 -0.949 RESID 145 (K): CA 61.396 61.396 60.071 1.325 RESID 145 (K): CB 32.320 32.320 31.417 0.903 RESID 146 (K): N 116.685 116.685 118.135 -1.450 RESID 146 (K): HA 3.753 3.753 3.972 -0.219 RESID 146 (K): C 179.491 179.491 178.235 1.256 RESID 146 (K): CA 59.467 59.467 58.801 0.666 RESID 146 (K): CB 32.554 32.554 32.014 0.540 RESID 147 (F): N 122.791 122.791 121.443 1.348 RESID 147 (F): HA 4.148 4.148 4.185 -0.037 RESID 147 (F): C 175.416 175.416 177.273 -1.857 RESID 147 (F): CA 61.782 61.782 61.803 -0.021 RESID 147 (F): CB 40.396 40.396 39.334 1.062 RESID 148 (C): N 113.276 113.276 117.969 -4.693 RESID 148 (C): HA 4.021 4.021 4.262 -0.241 RESID 148 (C): C 175.146 175.146 176.101 -0.955 RESID 148 (C): CA 62.265 62.265 61.758 0.507 RESID 148 (C): CB 27.880 27.880 28.224 -0.344 RESID 149 (L): N 112.756 112.756 119.189 -6.433 RESID 149 (L): HA 4.218 4.218 4.491 -0.273 RESID 149 (L): C 177.534 177.534 176.793 0.741 RESID 149 (L): CA 54.252 54.252 54.339 -0.087 RESID 149 (L): CB 41.974 41.974 41.245 0.730 RESID 150 (G): N 107.092 107.092 108.524 -1.432 RESID 150 (G): C 173.375 173.375 175.517 -2.142 RESID 150 (G): CA 44.666 44.666 46.362 -1.696 RESID 151 (E): N 118.364 118.364 119.554 -1.190 RESID 152 (K): HA 4.106 4.106 4.045 0.061 RESID 152 (K): C 178.231 178.231 178.352 -0.121 RESID 152 (K): CA 58.885 58.885 58.908 -0.023 RESID 152 (K): CB 32.213 32.213 31.736 0.477 RESID 153 (L): N 119.657 119.657 117.108 2.549 RESID 153 (L): HA 4.385 4.385 4.071 0.314 RESID 153 (L): C 178.463 178.463 178.264 0.199 RESID 153 (L): CA 56.188 56.188 57.437 -1.249 RESID 153 (L): CB 42.157 42.157 41.761 0.396 RESID 154 (C): N 116.158 116.158 116.172 -0.014 RESID 154 (C): HA 4.548 4.548 4.342 0.206 RESID 154 (C): C 174.526 174.526 176.101 -1.575 RESID 154 (C): CA 60.472 60.472 59.872 0.600 RESID 154 (C): CB 27.945 27.945 27.477 0.468 RESID 155 (A): N 124.147 124.147 122.338 1.809 RESID 155 (A): HA 4.380 4.380 4.193 0.187 RESID 155 (A): C 177.391 177.391 177.273 0.118 RESID 155 (A): CA 52.727 52.727 54.122 -1.395 RESID 155 (A): CB 19.354 19.354 18.609 0.745 RESID 156 (D): N 119.603 119.603 115.342 4.261 RESID 156 (D): HA 4.608 4.608 4.633 -0.025 RESID 156 (D): C 176.796 176.796 176.242 0.554 RESID 156 (D): CA 54.630 54.630 54.669 -0.039 RESID 156 (D): CB 41.169 41.169 43.438 -2.269 RESID 157 (G): N 109.205 109.205 110.073 -0.868 RESID 157 (G): C 173.865 173.865 172.518 1.347 RESID 157 (G): CA 45.414 45.414 45.022 0.392 RESID 158 (A): N 123.588 123.588 122.594 0.994 RESID 158 (A): HA 4.371 4.371 4.504 -0.133 RESID 158 (A): C 177.642 177.642 175.951 1.691 RESID 158 (A): CA 52.464 52.464 52.378 0.086 RESID 158 (A): CB 19.364 19.364 20.465 -1.101 RESID 159 (V): N 118.925 118.925 123.303 -4.378 RESID 159 (V): HA 4.172 4.172 3.971 0.201 RESID 159 (V): C 176.331 176.331 176.018 0.313 RESID 159 (V): CA 62.091 62.091 63.139 -1.048 RESID 159 (V): CB 32.935 32.935 29.689 3.246 RESID 160 (G): N 112.655 112.655 114.537 -1.882 RESID 160 (G): C 171.620 171.620 173.257 -1.637 RESID 160 (G): CA 44.473 44.473 45.515 -1.042 RESID 161 (P): HA 4.422 4.422 4.345 0.077 RESID 161 (P): C 176.808 176.808 175.888 0.920 RESID 161 (P): CA 63.101 63.101 63.617 -0.516 RESID 161 (P): CB 32.203 32.203 31.916 0.287 RESID 162 (A): N 124.348 124.348 120.113 4.235 RESID 162 (A): HA 4.380 4.380 4.544 -0.164 RESID 162 (A): C 178.026 178.026 176.827 1.199 RESID 162 (A): CA 52.450 52.450 52.314 0.136 RESID 162 (A): CB 19.240 19.240 20.067 -0.827 RESID 163 (T): N 113.128 113.128 117.450 -4.322 RESID 163 (T): HA 4.328 4.328 4.214 0.114 RESID 163 (T): C 174.355 174.355 175.624 -1.269 RESID 163 (T): CA 61.670 61.670 61.676 -0.006 RESID 163 (T): CB 69.971 69.971 68.117 1.854 RESID 164 (N): N 120.319 120.319 120.062 0.257 RESID 164 (N): HA 4.697 4.697 4.617 0.080 RESID 164 (N): C 174.988 174.988 175.294 -0.306 RESID 164 (N): CA 53.427 53.427 52.418 1.009 RESID 164 (N): CB 38.927 38.927 36.203 2.724 RESID 165 (E): N 120.868 120.868 118.749 2.119 RESID 165 (E): HA 4.289 4.289 4.341 -0.052 RESID 165 (E): C 176.177 176.177 175.815 0.362 RESID 165 (E): CA 56.577 56.577 54.803 1.774 RESID 165 (E): CB 30.417 30.417 27.845 2.572 RESID 166 (S): N 117.833 117.833 118.385 -0.552 RESID 166 (S): HA 4.740 4.740 4.253 0.487 RESID 166 (S): C 172.694 172.694 173.707 -1.013 RESID 166 (S): CA 56.198 56.198 57.806 -1.608 RESID 166 (S): CB 63.407 63.407 63.290 0.117 RESID 167 (P): HA 4.429 4.429 4.291 0.138 RESID 167 (P): C 177.265 177.265 176.359 0.906 RESID 167 (P): CA 63.422 63.422 63.573 -0.151 RESID 167 (P): CB 32.082 32.082 30.730 1.353 RESID 168 (G): N 108.837 108.837 110.303 -1.466 RESID 168 (G): C 173.590 173.590 174.344 -0.754 RESID 168 (G): CA 45.059 45.059 45.238 -0.179 RESID 169 (I): N 119.691 119.691 121.483 -1.792 RESID 169 (I): HA 4.001 4.001 3.957 0.044 RESID 169 (I): C 175.275 175.275 175.115 0.160 RESID 169 (I): CA 60.878 60.878 61.621 -0.743 RESID 169 (I): CB 38.625 38.625 37.423 1.202 RESID 170 (D): N 124.583 124.583 128.300 -3.717 RESID 170 (D): HA 4.552 4.552 4.369 0.183 RESID 170 (D): C 176.515 176.515 176.567 -0.052 RESID 170 (D): CA 53.250 53.250 52.041 1.210 RESID 170 (D): CB 40.985 40.985 42.543 -1.558 RESID 171 (Y): N 122.414 122.414 124.989 -2.575 RESID 171 (Y): HA 4.135 4.135 4.187 -0.052 RESID 171 (Y): C 177.214 177.214 177.613 -0.399 RESID 171 (Y): CA 58.577 58.577 57.728 0.849 RESID 171 (Y): CB 36.911 36.911 37.460 -0.549 RESID 172 (V): N 120.335 120.335 120.451 -0.116 RESID 172 (V): HA 3.829 3.829 3.735 0.094 RESID 172 (V): CA 64.861 64.861 64.961 -0.100 RESID 172 (V): CB 31.768 31.768 31.631 0.137 RESID 173 (Q): N 118.304 118.304 115.165 3.139 RESID 173 (Q): HA 4.200 4.200 4.409 -0.209 RESID 173 (Q): CA 57.939 57.939 55.507 2.432 RESID 173 (Q): CB 29.689 29.689 28.663 1.026 RESID 174 (I): N 114.015 114.015 117.967 -3.952 RESID 174 (I): HA 4.394 4.394 4.257 0.137 RESID 174 (I): C 175.688 175.688 176.383 -0.695 RESID 174 (I): CA 61.928 61.928 60.369 1.559 RESID 174 (I): CB 39.316 39.316 39.134 0.182 RESID 175 (G): N 112.321 112.321 109.599 2.722 RESID 175 (G): C 172.615 172.615 173.362 -0.747 RESID 175 (G): CA 44.282 44.282 45.676 -1.394 RESID 176 (F): N 122.188 122.188 121.802 0.386 RESID 176 (F): HA 4.188 4.188 4.873 -0.685 RESID 176 (F): C 176.978 176.978 174.096 2.882 RESID 176 (F): CB 38.848 38.848 39.741 -0.893 RESID 178 (P): C 174.133 174.133 175.706 -1.573 RESID 178 (P): CA 61.575 61.575 63.520 -1.945 RESID 178 (P): CB 25.894 25.894 32.134 -6.240 RESID 179 (L): N 123.609 123.609 121.518 2.091 RESID 179 (L): HA 3.950 3.950 4.695 -0.745 RESID 179 (L): C 178.367 178.367 177.874 0.493 RESID 179 (L): CA 54.063 54.063 53.097 0.966 RESID 179 (L): CB 40.990 40.990 45.399 -4.409 RESID 180 (L): N 128.572 128.572 119.653 8.919 RESID 180 (L): HA 3.828 3.828 4.106 -0.278 RESID 180 (L): CA 58.807 58.807 57.664 1.143 RESID 180 (L): CB 40.276 40.276 41.837 -1.561 RESID 181 (S): C 174.642 174.642 176.075 -1.433 RESID 181 (S): CA 60.987 60.987 61.185 -0.198 RESID 181 (S): CB 61.741 61.741 61.809 -0.068 RESID 182 (I): N 119.605 119.605 121.069 -1.464 RESID 182 (I): HA 4.149 4.149 3.677 0.472 RESID 182 (I): C 177.877 177.877 177.827 0.050 RESID 182 (I): CA 64.361 64.361 64.581 -0.219 RESID 182 (I): CB 39.646 39.646 38.128 1.518 RESID 183 (V): N 110.797 110.797 118.889 -8.092 RESID 183 (V): HA 4.243 4.243 3.505 0.738 RESID 183 (V): C 179.893 179.893 178.432 1.461 RESID 183 (V): CA 65.075 65.075 66.436 -1.361 RESID 183 (V): CB 30.986 30.986 31.129 -0.143 RESID 184 (S): N 115.563 115.563 113.550 2.013 RESID 184 (S): HA 4.174 4.174 4.149 0.025 RESID 184 (S): C 173.984 173.984 175.660 -1.676 RESID 184 (S): CA 62.253 62.253 61.334 0.919 RESID 184 (S): CB 63.338 63.338 62.771 0.567 RESID 185 (R): N 116.202 116.202 120.170 -3.968 RESID 185 (R): HA 4.243 4.243 4.265 -0.022 RESID 185 (R): C 176.021 176.021 176.059 -0.038 RESID 185 (R): CA 56.203 56.203 56.159 0.044 RESID 185 (R): CB 31.515 31.515 30.667 0.848 RESID 186 (M): N 119.479 119.479 119.613 -0.134 RESID 186 (M): HA 4.416 4.416 4.297 0.119 RESID 186 (M): C 175.734 175.734 175.392 0.342 RESID 186 (M): CA 55.830 55.830 55.809 0.021 RESID 186 (M): CB 34.738 34.738 33.154 1.584 RESID 187 (N): N 123.186 123.186 118.861 4.325 RESID 187 (N): HA 4.750 4.750 4.689 0.061 RESID 187 (N): C 175.022 175.022 176.488 -1.466 RESID 187 (N): CA 51.625 51.625 53.322 -1.697 RESID 187 (N): CB 37.533 37.533 39.023 -1.490 RESID 188 (Q): N 117.929 117.929 124.261 -6.332 RESID 188 (Q): HA 3.893 3.893 3.952 -0.059 RESID 188 (Q): C 178.714 178.714 177.805 0.909 RESID 188 (Q): CA 59.063 59.063 59.585 -0.522 RESID 188 (Q): CB 28.347 28.347 28.967 -0.620 RESID 189 (A): N 123.962 123.962 120.678 3.284 RESID 189 (A): HA 4.044 4.044 4.149 -0.105 RESID 189 (A): C 180.198 180.198 179.508 0.690 RESID 189 (A): CA 55.111 55.111 54.801 0.310 RESID 189 (A): CB 17.659 17.659 18.149 -0.490 RESID 190 (T): N 117.279 117.279 115.311 1.968 RESID 190 (T): HA 3.710 3.710 3.922 -0.212 RESID 190 (T): C 174.750 174.750 176.693 -1.943 RESID 190 (T): CA 67.393 67.393 65.961 1.432 RESID 190 (T): CB 68.105 68.105 68.246 -0.141 RESID 191 (V): N 122.239 122.239 120.879 1.360 RESID 191 (V): HA 3.186 3.186 3.659 -0.473 RESID 191 (V): C 176.882 176.882 177.234 -0.352 RESID 191 (V): CA 67.527 67.527 65.782 1.744 RESID 191 (V): CB 32.123 32.123 31.781 0.342 RESID 192 (T): N 111.894 111.894 113.416 -1.522 RESID 192 (T): HA 3.459 3.459 4.130 -0.671 RESID 192 (T): C 175.666 175.666 177.203 -1.537 RESID 192 (T): CA 67.533 67.533 66.481 1.052 RESID 192 (T): CB 68.248 68.248 68.728 -0.480 RESID 193 (S): N 118.686 118.686 118.777 -0.091 RESID 193 (S): HA 3.713 3.713 4.218 -0.505 RESID 193 (S): C 173.226 173.226 176.695 -3.469 RESID 193 (S): CA 62.746 62.746 61.672 1.073 RESID 193 (S): CB 68.162 68.162 62.300 5.862 RESID 194 (V): N 120.000 120.000 121.885 -1.885 RESID 194 (V): HA 2.900 2.900 3.789 -0.889 RESID 194 (V): C 177.845 177.845 176.660 1.185 RESID 194 (V): CA 66.958 66.958 64.440 2.518 RESID 194 (V): CB 30.114 30.114 31.422 -1.308 RESID 195 (L): N 120.329 120.329 121.216 -0.887 RESID 195 (L): HA 3.821 3.821 3.907 -0.086 RESID 195 (L): C 178.974 178.974 177.725 1.249 RESID 195 (L): CA 58.551 58.551 57.944 0.607 RESID 195 (L): CB 41.636 41.636 41.931 -0.295 RESID 196 (E): N 122.806 122.806 118.852 3.954 RESID 196 (E): HA 4.399 4.399 3.903 0.496 RESID 196 (E): C 178.134 178.134 178.465 -0.331 RESID 196 (E): CA 59.992 59.992 59.491 0.501 RESID 196 (E): CB 28.155 28.155 29.498 -1.343 RESID 197 (Y): N 120.410 120.410 118.310 2.100 RESID 197 (Y): HA 4.657 4.657 4.238 0.419 RESID 197 (Y): C 179.872 179.872 176.985 2.887 RESID 197 (Y): CA 57.821 57.821 60.758 -2.937 RESID 197 (Y): CB 36.786 36.786 38.282 -1.496 RESID 198 (L): N 117.434 117.434 118.504 -1.070 RESID 198 (L): HA 4.226 4.226 3.757 0.469 RESID 198 (L): C 179.537 179.537 178.471 1.066 RESID 198 (L): CA 57.633 57.633 57.424 0.209 RESID 198 (L): CB 40.866 40.866 41.583 -0.716 RESID 199 (S): N 117.148 117.148 114.006 3.142 RESID 199 (S): HA 4.345 4.345 3.817 0.528 RESID 199 (S): C 177.663 177.663 175.873 1.790 RESID 199 (S): CA 62.939 62.939 60.913 2.026 RESID 199 (S): CB 62.782 62.782 62.826 -0.044 RESID 200 (N): N 122.493 122.493 119.481 3.012 RESID 200 (N): HA 4.533 4.533 4.243 0.290 RESID 200 (N): C 178.804 178.804 176.215 2.589 RESID 200 (N): CA 55.638 55.638 54.843 0.795 RESID 200 (N): CB 36.952 36.952 38.082 -1.130 RESID 201 (W): N 122.614 122.614 120.971 1.643 RESID 201 (W): HA 4.282 4.282 4.132 0.150 RESID 201 (W): C 177.974 177.974 177.595 0.379 RESID 201 (W): CA 61.575 61.575 59.901 1.674 RESID 201 (W): CB 29.515 29.515 29.773 -0.258 RESID 202 (F): N 117.552 117.552 113.346 4.206 RESID 202 (F): HA 4.523 4.523 3.872 0.651 RESID 202 (F): C 176.984 176.984 174.938 2.046 RESID 202 (F): CA 55.453 55.453 60.918 -5.465 RESID 202 (F): CB 34.368 34.368 37.358 -2.990 RESID 203 (G): N 105.565 105.565 104.696 0.869 RESID 203 (G): C 173.537 173.537 175.391 -1.854 RESID 203 (G): CA 46.927 46.927 44.963 1.964 RESID 204 (E): N 114.625 114.625 114.706 -0.081 RESID 204 (E): HA 4.474 4.474 3.634 0.840 RESID 204 (E): C 175.819 175.819 176.185 -0.366 RESID 204 (E): CA 55.343 55.343 58.508 -3.166 RESID 204 (E): CB 31.802 31.802 28.781 3.021 RESID 205 (R): N 120.645 120.645 118.109 2.536 RESID 205 (R): HA 4.474 4.474 4.470 0.004 RESID 205 (R): C 173.825 173.825 174.535 -0.710 RESID 205 (R): CA 54.214 54.214 54.194 0.021 RESID 205 (R): CB 32.010 32.010 32.351 -0.341 RESID 206 (D): N 116.772 116.772 119.856 -3.084 RESID 206 (D): HA 4.815 4.815 4.644 0.171 RESID 206 (D): C 175.551 175.551 175.862 -0.311 RESID 206 (D): CA 52.886 52.886 53.157 -0.271 RESID 206 (D): CB 42.347 42.347 41.992 0.355 RESID 207 (F): N 119.579 119.579 116.360 3.219 RESID 207 (F): HA 4.032 4.032 4.168 -0.136 RESID 207 (F): C 174.703 174.703 174.791 -0.088 RESID 207 (F): CA 60.171 60.171 58.057 2.114 RESID 207 (F): CB 40.892 40.892 36.418 4.474 RESID 208 (T): N 116.552 116.552 118.643 -2.091 RESID 208 (T): HA 4.891 4.891 3.880 1.011 RESID 208 (T): C 173.413 173.413 174.152 -0.739 RESID 208 (T): CA 57.953 57.953 62.130 -4.177 RESID 208 (T): CB 70.342 70.342 69.372 0.970 RESID 209 (P): HA 4.251 4.251 4.457 -0.206 RESID 209 (P): C 177.241 177.241 177.426 -0.185 RESID 209 (P): CA 65.267 65.267 64.396 0.871 RESID 209 (P): CB 32.154 32.154 31.527 0.627 RESID 210 (E): N 115.808 115.808 118.869 -3.061 RESID 210 (E): HA 3.852 3.852 4.243 -0.391 RESID 210 (E): C 179.293 179.293 178.871 0.422 RESID 210 (E): CA 61.174 61.174 59.269 1.905 RESID 210 (E): CB 28.343 28.343 29.147 -0.804 RESID 211 (L): N 117.946 117.946 119.447 -1.501 RESID 211 (L): HA 3.848 3.848 4.158 -0.310 RESID 211 (L): C 178.109 178.109 179.146 -1.037 RESID 211 (L): CA 57.588 57.588 57.733 -0.145 RESID 211 (L): CB 41.805 41.805 40.940 0.865 RESID 212 (G): N 106.403 106.403 106.824 -0.421 RESID 212 (G): C 174.564 174.564 176.241 -1.677 RESID 212 (G): CA 48.868 48.868 47.341 1.527 RESID 213 (R): N 118.309 118.309 121.851 -3.542 RESID 213 (R): HA 2.890 2.890 4.200 -1.310 RESID 213 (R): C 179.327 179.327 178.785 0.542 RESID 213 (R): CA 59.772 59.772 59.106 0.666 RESID 213 (R): CB 29.460 29.460 30.198 -0.738 RESID 214 (W): N 118.741 118.741 121.074 -2.333 RESID 214 (W): HA 3.958 3.958 4.473 -0.515 RESID 214 (W): C 178.237 178.237 178.255 -0.018 RESID 214 (W): CA 62.810 62.810 61.076 1.734 RESID 214 (W): CB 30.051 30.051 29.756 0.295 RESID 215 (L): N 117.952 117.952 121.204 -3.252 RESID 215 (L): HA 4.011 4.011 3.894 0.117 RESID 215 (L): C 178.146 178.146 178.260 -0.114 RESID 215 (L): CA 58.689 58.689 58.263 0.426 RESID 215 (L): CB 42.080 42.080 41.788 0.292 RESID 216 (Y): N 117.989 117.989 117.465 0.524 RESID 216 (Y): HA 3.802 3.802 4.133 -0.331 RESID 216 (Y): C 176.129 176.129 177.430 -1.301 RESID 216 (Y): CA 62.616 62.616 62.043 0.573 RESID 216 (Y): CB 40.457 40.457 37.632 2.825 RESID 217 (A): N 119.701 119.701 121.862 -2.161 RESID 217 (A): HA 3.903 3.903 3.898 0.005 RESID 217 (A): C 179.065 179.065 179.201 -0.136 RESID 217 (A): CA 55.265 55.265 54.422 0.843 RESID 217 (A): CB 20.303 20.303 17.508 2.795 RESID 218 (L): N 116.571 116.571 119.248 -2.677 RESID 218 (L): HA 4.018 4.018 3.924 0.094 RESID 218 (L): C 179.727 179.727 179.209 0.518 RESID 218 (L): CA 58.455 58.455 57.875 0.580 RESID 218 (L): CB 41.090 41.090 42.163 -1.073 RESID 219 (L): N 117.767 117.767 119.411 -1.644 RESID 219 (L): HA 4.033 4.033 4.039 -0.006 RESID 219 (L): C 179.957 179.957 179.179 0.778 RESID 219 (L): CA 58.289 58.289 57.952 0.337 RESID 219 (L): CB 41.198 41.198 41.204 -0.006 RESID 220 (A): N 120.157 120.157 120.229 -0.072 RESID 220 (A): HA 3.634 3.634 4.068 -0.434 RESID 220 (A): C 177.257 177.257 177.607 -0.350 RESID 220 (A): CA 54.629 54.629 54.209 0.420 RESID 220 (A): CB 17.526 17.526 18.030 -0.504 RESID 221 (C): N 112.095 112.095 114.676 -2.581 RESID 221 (C): HA 4.215 4.215 4.347 -0.132 RESID 221 (C): C 175.443 175.443 174.183 1.260 RESID 221 (C): CA 60.730 60.730 58.950 1.780 RESID 221 (C): CB 29.176 29.176 28.521 0.655 RESID 222 (L): N 123.837 123.837 123.255 0.582 RESID 222 (L): HA 4.443 4.443 4.376 0.067 RESID 222 (L): C 176.700 176.700 176.485 0.215 RESID 222 (L): CA 55.541 55.541 54.839 0.702 RESID 222 (L): CB 43.127 43.127 42.068 1.059 RESID 223 (E): N 127.156 127.156 124.975 2.181 RESID 223 (E): HA 4.287 4.287 4.395 -0.108 RESID 223 (E): C 175.048 175.048 176.706 -1.658 RESID 223 (E): CA 56.599 56.599 55.474 1.125 RESID 223 (E): CB 30.868 30.868 30.596 0.272 RESID 224 (K): N 119.284 119.284 119.702 -0.418 RESID 224 (K): HA 4.442 4.442 4.164 0.278 RESID 224 (K): C 175.151 175.151 175.405 -0.254 RESID 224 (K): CA 54.211 54.211 58.241 -4.030 RESID 224 (K): CB 33.633 33.633 30.679 2.954 RESID 225 (P): HA 4.512 4.512 4.435 0.077 RESID 225 (P): C 175.713 175.713 175.767 -0.054 RESID 225 (P): CA 61.820 61.820 62.678 -0.858 RESID 225 (P): CB 34.313 34.313 32.304 2.009 RESID 226 (L): N 122.647 122.647 124.090 -1.443 RESID 226 (L): HA 4.365 4.365 4.674 -0.309 RESID 226 (L): C 178.558 178.558 176.401 2.157 RESID 226 (L): CA 55.079 55.079 54.239 0.840 RESID 226 (L): CB 42.583 42.583 43.901 -1.318 RESID 227 (L): N 125.533 125.533 127.667 -2.134 RESID 227 (L): HA 4.563 4.563 4.666 -0.103 RESID 227 (L): C 176.406 176.406 176.610 -0.204 RESID 227 (L): CA 53.812 53.812 53.113 0.699 RESID 227 (L): CB 40.202 40.202 41.815 -1.613 RESID 228 (P): HA 4.295 4.295 4.179 0.116 RESID 228 (P): C 179.449 179.449 178.737 0.712 RESID 228 (P): CA 66.350 66.350 65.765 0.585 RESID 228 (P): CB 31.957 31.957 31.984 -0.027 RESID 229 (E): N 116.897 116.897 117.894 -0.997 RESID 229 (E): HA 4.121 4.121 4.161 -0.040 RESID 229 (E): C 178.771 178.771 178.354 0.417 RESID 229 (E): CA 59.886 59.886 59.496 0.390 RESID 229 (E): CB 28.516 28.516 29.033 -0.517 RESID 230 (A): N 121.490 121.490 123.030 -1.540 RESID 230 (A): HA 4.063 4.063 4.075 -0.012 RESID 230 (A): C 178.464 178.464 179.594 -1.130 RESID 230 (A): CA 54.786 54.786 55.209 -0.423 RESID 230 (A): CB 19.294 19.294 18.138 1.156 RESID 231 (H): N 118.035 118.035 118.134 -0.099 RESID 231 (H): HA 4.003 4.003 4.427 -0.424 RESID 231 (H): C 176.548 176.548 177.798 -1.250 RESID 231 (H): CA 60.035 60.035 57.301 2.734 RESID 231 (H): CB 30.636 30.636 29.690 0.946 RESID 232 (S): N 111.430 111.430 115.237 -3.807 RESID 232 (S): HA 4.055 4.055 4.083 -0.028 RESID 232 (S): C 177.604 177.604 177.196 0.408 RESID 232 (S): CA 61.562 61.562 61.797 -0.235 RESID 232 (S): CB 62.659 62.659 63.138 -0.479 RESID 233 (L): N 121.487 121.487 120.505 0.982 RESID 233 (L): HA 4.124 4.124 4.035 0.089 RESID 233 (L): C 179.954 179.954 178.715 1.239 RESID 233 (L): CA 57.882 57.882 57.843 0.039 RESID 233 (L): CB 42.690 42.690 42.013 0.677 RESID 234 (I): N 113.730 113.730 115.916 -2.186 RESID 234 (I): HA 4.022 4.022 3.520 0.502 RESID 234 (I): C 177.628 177.628 177.780 -0.152 RESID 234 (I): CA 65.837 65.837 64.501 1.335 RESID 234 (I): CB 36.769 36.769 37.062 -0.292 RESID 235 (R): N 121.994 121.994 118.935 3.059 RESID 235 (R): HA 3.812 3.812 3.866 -0.054 RESID 235 (R): C 178.236 178.236 178.538 -0.302 RESID 235 (R): CA 60.358 60.358 58.614 1.744 RESID 236 (Q): N 119.391 119.391 117.620 1.771 RESID 236 (Q): HA 4.035 4.035 4.058 -0.023 RESID 236 (Q): C 178.759 178.759 178.720 0.039 RESID 236 (Q): CA 58.802 58.802 58.715 0.087 RESID 236 (Q): CB 28.119 28.119 28.391 -0.272 RESID 237 (L): N 121.178 121.178 116.267 4.911 RESID 237 (L): HA 4.347 4.347 4.193 0.154 RESID 237 (L): C 179.032 179.032 178.798 0.234 RESID 237 (L): CA 58.030 58.030 57.567 0.463 RESID 237 (L): CB 42.065 42.065 40.672 1.393 RESID 238 (A): N 121.754 121.754 122.853 -1.099 RESID 238 (A): HA 3.951 3.951 4.047 -0.096 RESID 238 (A): C 179.520 179.520 179.504 0.016 RESID 238 (A): CA 55.894 55.894 54.689 1.205 RESID 238 (A): CB 18.162 18.162 18.320 -0.158 RESID 239 (R): N 118.120 118.120 116.067 2.053 RESID 239 (R): HA 4.010 4.010 4.066 -0.056 RESID 239 (R): C 179.055 179.055 178.567 0.488 RESID 239 (R): CA 59.883 59.883 57.922 1.961 RESID 239 (R): CB 29.546 29.546 29.531 0.015 RESID 240 (R): N 121.372 121.372 119.728 1.644 RESID 240 (R): C 178.491 178.491 178.004 0.487 RESID 240 (R): CA 57.808 57.808 59.247 -1.439 RESID 241 (C): N 116.184 116.184 116.729 -0.545 RESID 241 (C): HA 4.178 4.178 4.165 0.013 RESID 241 (C): C 176.551 176.551 176.918 -0.367 RESID 241 (C): CA 64.845 64.845 62.999 1.846 RESID 241 (C): CB 27.364 27.364 26.773 0.591 RESID 242 (S): N 114.697 114.697 114.705 -0.008 RESID 242 (S): HA 3.986 3.986 4.185 -0.199 RESID 242 (S): CA 62.000 62.000 62.030 -0.030 RESID 242 (S): CB 62.769 62.769 62.792 -0.023 RESID 243 (E): N 122.380 122.380 121.651 0.729 RESID 243 (E): HA 4.023 4.023 4.092 -0.069 RESID 243 (E): C 179.484 179.484 178.916 0.568 RESID 243 (E): CA 59.394 59.394 58.918 0.476 RESID 243 (E): CB 30.009 30.009 29.367 0.642 RESID 244 (V): N 118.336 118.336 120.081 -1.745 RESID 244 (V): HA 3.723 3.723 3.682 0.041 RESID 244 (V): C 178.304 178.304 177.343 0.961 RESID 244 (V): CA 65.967 65.967 65.752 0.215 RESID 244 (V): CB 31.601 31.601 31.678 -0.077 RESID 245 (R): N 120.212 120.212 118.836 1.376 RESID 245 (R): HA 3.728 3.728 3.940 -0.212 RESID 245 (R): C 177.255 177.255 178.358 -1.103 RESID 245 (R): CA 59.586 59.586 59.459 0.127 RESID 245 (R): CB 30.794 30.794 30.092 0.702 RESID 246 (L): N 116.383 116.383 117.784 -1.401 RESID 246 (L): HA 4.189 4.189 4.183 0.006 RESID 246 (L): C 178.279 178.279 178.224 0.055 RESID 246 (L): CA 56.764 56.764 56.285 0.479 RESID 246 (L): CB 42.330 42.330 41.941 0.389 RESID 247 (L): N 117.433 117.433 117.673 -0.240 RESID 247 (L): HA 4.339 4.339 4.189 0.150 RESID 247 (L): C 177.930 177.930 177.381 0.549 RESID 247 (L): CA 55.024 55.024 56.432 -1.408 RESID 247 (L): CB 42.254 42.254 42.649 -0.395 RESID 248 (V): N 118.009 118.009 115.585 2.424 RESID 248 (V): HA 4.007 4.007 3.757 0.250 RESID 248 (V): C 176.093 176.093 175.492 0.601 RESID 248 (V): CA 62.753 62.753 63.106 -0.353 RESID 248 (V): CB 32.142 32.142 32.214 -0.072 RESID 249 (D): N 123.889 123.889 121.125 2.764 RESID 249 (D): HA 4.639 4.639 4.542 0.097 RESID 249 (D): C 176.171 176.171 176.031 0.140 RESID 249 (D): CA 55.031 55.031 55.502 -0.471 RESID 249 (D): CB 42.089 42.089 41.253 0.836 RESID 250 (S): N 113.509 113.509 114.018 -0.509 RESID 250 (S): HA 4.592 4.592 4.537 0.055 RESID 250 (S): C 174.673 174.673 174.340 0.333 RESID 250 (S): CA 57.626 57.626 57.165 0.461 RESID 250 (S): CB 64.536 64.536 64.471 0.065 RESID 251 (K): N 123.089 123.089 124.766 -1.677 RESID 251 (K): HA 4.065 4.065 4.293 -0.228 RESID 251 (K): C 175.837 175.837 176.795 -0.958 RESID 251 (K): CA 57.490 57.490 57.651 -0.161 RESID 251 (K): CB 32.100 32.100 32.620 -0.520 RESID 252 (D): N 117.431 117.431 116.289 1.142 RESID 252 (D): HA 4.624 4.624 4.759 -0.135 RESID 252 (D): C 175.468 175.468 175.880 -0.412 RESID 252 (D): CA 54.110 54.110 54.678 -0.568 RESID 252 (D): CB 41.098 41.098 42.872 -1.774 RESID 253 (D): N 122.247 122.247 120.134 2.113 RESID 253 (D): HA 4.452 4.452 4.257 0.195 RESID 253 (D): CA 55.120 55.120 56.898 -1.778 RESID 253 (D): CB 43.601 43.601 40.337 3.264 RESID 254 (E): N 126.031 126.031 118.192 7.839 RESID 254 (E): CA 58.628 58.628 56.842 1.786 RESID 254 (E): CB 29.695 29.695 29.679 0.016 RESID 255 (R): N 119.113 119.113 119.581 -0.468 RESID 255 (R): HA 4.187 4.187 4.429 -0.242 RESID 255 (R): C 177.334 177.334 177.669 -0.335 RESID 255 (R): CA 58.540 58.540 57.928 0.612 RESID 256 (V): N 116.595 116.595 121.584 -4.989 RESID 256 (V): HA 3.325 3.325 3.726 -0.401 RESID 256 (V): CA 69.497 69.497 67.926 1.571 RESID 256 (V): CB 29.501 29.501 29.937 -0.436 RESID 257 (P): HA 3.578 3.578 4.099 -0.521 RESID 257 (P): C 177.704 177.704 178.145 -0.441 RESID 257 (P): CA 66.171 66.171 66.640 -0.469 RESID 257 (P): CB 31.669 31.669 30.777 0.891 RESID 258 (A): N 117.252 117.252 119.595 -2.343 RESID 258 (A): HA 3.950 3.950 4.089 -0.139 RESID 258 (A): C 179.046 179.046 179.971 -0.925 RESID 258 (A): CA 55.122 55.122 55.198 -0.076 RESID 258 (A): CB 21.015 21.015 18.113 2.902 RESID 259 (L): N 117.741 117.741 119.300 -1.559 RESID 259 (L): HA 3.759 3.759 3.981 -0.222 RESID 259 (L): C 178.676 178.676 178.957 -0.281 RESID 259 (L): CA 58.027 58.027 58.375 -0.348 RESID 259 (L): CB 41.256 41.256 41.654 -0.398 RESID 260 (N): N 116.085 116.085 117.394 -1.309 RESID 260 (N): HA 4.182 4.182 4.359 -0.177 RESID 260 (N): C 178.872 178.872 177.751 1.121 RESID 260 (N): CA 55.750 55.750 55.732 0.018 RESID 260 (N): CB 37.615 37.615 38.107 -0.492 RESID 261 (L): N 122.547 122.547 121.832 0.715 RESID 261 (L): HA 4.163 4.163 4.230 -0.067 RESID 261 (L): C 176.074 176.074 178.444 -2.370 RESID 261 (L): CA 54.422 54.422 57.193 -2.771 RESID 261 (L): CB 41.084 41.084 41.158 -0.074 RESID 262 (L): N 118.924 118.924 118.822 0.102 RESID 262 (L): HA 3.913 3.913 4.079 -0.166 RESID 262 (L): C 178.947 178.947 178.578 0.369 RESID 262 (L): CA 58.994 58.994 57.254 1.740 RESID 262 (L): CB 42.038 42.038 41.006 1.032 RESID 263 (I): N 117.776 117.776 118.626 -0.850 RESID 263 (I): HA 3.429 3.429 3.819 -0.390 RESID 263 (I): C 178.496 178.496 177.898 0.598 RESID 263 (I): CA 66.981 66.981 63.344 3.637 RESID 263 (I): CB 39.130 39.130 36.441 2.689 RESID 264 (C): N 121.278 121.278 118.413 2.865 RESID 264 (C): HA 4.395 4.395 4.100 0.295 RESID 264 (C): C 176.124 176.124 177.142 -1.018 RESID 264 (C): CA 61.571 61.571 63.029 -1.458 RESID 264 (C): CB 25.955 25.955 27.669 -1.714 RESID 265 (L): N 118.506 118.506 121.109 -2.603 RESID 265 (L): HA 3.963 3.963 3.939 0.024 RESID 265 (L): C 180.274 180.274 178.738 1.536 RESID 265 (L): CA 58.427 58.427 58.093 0.334 RESID 265 (L): CB 40.785 40.785 41.949 -1.164 RESID 266 (V): N 118.351 118.351 118.619 -0.268 RESID 266 (V): HA 3.813 3.813 3.786 0.027 RESID 266 (V): CA 68.205 68.205 67.017 1.188 RESID 266 (V): CB 32.256 32.256 30.876 1.380 RESID 267 (S): N 112.360 112.360 115.513 -3.153 RESID 267 (S): HA 4.051 4.051 4.223 -0.172 RESID 267 (S): C 175.589 175.589 176.632 -1.043 RESID 267 (S): CA 60.618 60.618 62.111 -1.493 RESID 267 (S): CB 63.778 63.778 63.029 0.749 RESID 268 (R): N 116.867 116.867 120.273 -3.406 RESID 268 (R): HA 4.580 4.580 4.226 0.354 RESID 268 (R): C 177.681 177.681 178.788 -1.107 RESID 268 (R): CA 56.455 56.455 58.577 -2.122 RESID 268 (R): CB 31.050 31.050 30.587 0.463 RESID 269 (Y): N 119.113 119.113 120.200 -1.087 RESID 269 (Y): HA 4.297 4.297 4.139 0.158 RESID 269 (Y): C 175.992 175.992 176.722 -0.730 RESID 269 (Y): CA 61.927 61.927 61.232 0.695 RESID 269 (Y): CB 39.007 39.007 38.813 0.194 RESID 270 (F): N 113.253 113.253 115.001 -1.748 RESID 270 (F): HA 4.473 4.473 4.390 0.083 RESID 270 (F): C 175.642 175.642 174.956 0.686 RESID 270 (F): CA 59.203 59.203 59.774 -0.571 RESID 270 (F): CB 38.372 38.372 39.791 -1.419 RESID 271 (D): N 112.615 112.615 116.329 -3.714 RESID 271 (D): HA 4.346 4.346 4.303 0.043 RESID 271 (D): C 175.421 175.421 176.236 -0.815 RESID 271 (D): CA 56.329 56.329 55.448 0.881 RESID 271 (D): CB 39.489 39.489 39.965 -0.476 RESID 272 (Q): N 118.604 118.604 119.762 -1.158 RESID 272 (Q): HA 4.756 4.756 4.332 0.424 RESID 272 (Q): C 176.580 176.580 176.812 -0.232 RESID 272 (Q): CA 52.056 52.056 55.654 -3.598 RESID 272 (Q): CB 26.224 26.224 27.356 -1.132 RESID 273 (R): N 120.769 120.769 121.024 -0.255 RESID 273 (R): HA 3.877 3.877 4.078 -0.201 RESID 273 (R): C 177.294 177.294 177.015 0.279 RESID 273 (R): CA 59.150 59.150 58.347 0.803 RESID 273 (R): CB 30.249 30.249 30.028 0.221 RESID 274 (D): N 116.531 116.531 117.230 -0.699 RESID 274 (D): HA 4.394 4.394 4.524 -0.130 RESID 274 (D): C 176.287 176.287 177.262 -0.975 RESID 274 (D): CA 55.013 55.013 56.018 -1.005 RESID 274 (D): CB 38.743 38.743 40.599 -1.856 RESID 275 (L): N 119.449 119.449 117.498 1.951 RESID 275 (L): HA 4.422 4.422 4.446 -0.024 RESID 275 (L): C 175.775 175.775 175.588 0.187 RESID 275 (L): CA 53.986 53.986 54.032 -0.046 RESID 275 (L): CB 41.189 41.189 43.137 -1.948 RESID 276 (A): N 120.138 120.138 121.141 -1.003 RESID 276 (A): HA 4.193 4.193 4.159 0.034 RESID 276 (A): C 178.151 178.151 177.566 0.585 RESID 276 (A): CA 52.193 52.193 52.859 -0.666 RESID 276 (A): CB 19.789 19.789 19.984 -0.195 RESID 277 (D): N 120.481 120.481 119.909 0.572 RESID 277 (D): HA 4.675 4.675 4.589 0.086 RESID 277 (D): C 175.832 175.832 175.361 0.471 RESID 277 (D): CA 54.497 54.497 53.440 1.057 RESID 277 (D): CB 41.128 41.128 38.312 2.817 RESID 278 (E): N 125.411 125.411 122.647 2.764 RESID 278 (E): HA 4.724 4.724 4.506 0.218 RESID 278 (E): C 174.468 174.468 175.975 -1.507 RESID 278 (E): CA 53.412 53.412 54.138 -0.726 RESID 278 (E): CB 30.265 30.265 29.135 1.130 RESID 279 (P): HA 4.401 4.401 4.230 0.171 RESID 279 (P): C 176.774 176.774 176.568 0.206 RESID 279 (P): CA 63.222 63.222 64.330 -1.108 RESID 279 (P): CB 32.237 32.237 31.915 0.322 RESID 280 (S): N 115.767 115.767 112.220 3.547 RESID 280 (S): HA 4.400 4.400 4.629 -0.229 RESID 280 (S): C 174.367 174.367 173.268 1.099 RESID 280 (S): CA 58.311 58.311 57.717 0.594 RESID 280 (S): CB 63.731 63.731 63.344 0.387 RESID 281 (L): N 123.948 123.948 119.110 4.838 RESID 281 (L): HA 4.376 4.376 4.153 0.223 RESID 281 (L): C 176.913 176.913 175.978 0.935 RESID 281 (L): CA 55.022 55.022 55.963 -0.941 RESID 281 (L): CB 42.499 42.499 39.438 3.061 RESID 282 (E): N 121.552 121.552 112.521 9.031 RESID 282 (E): HA 4.247 4.247 3.965 0.282 RESID 282 (E): C 174.914 174.914 175.290 -0.376 RESID 282 (E): CA 56.369 56.369 57.886 -1.517 RESID 282 (E): CB 30.657 30.657 28.271 2.386 N HA C CA CB H RESID 97 (S): 2.331 -0.170 -1.651 -3.767 0.014 ----- RESID 98 (P): ----- 0.336 -1.016 -2.930 1.272 ----- RESID 99 (T): 1.234 -0.098 -0.107 0.103 2.448 ----- RESID 100 (L): -0.284 0.201 1.020 0.487 -0.388 ----- RESID 101 (Q): -0.025 0.429 0.101 1.128 0.816 ----- RESID 102 (W): 3.199 -0.493 -0.107 4.638 0.320 ----- RESID 103 (Q): -1.859 0.027 -0.379 1.014 -0.641 ----- RESID 104 (Q): -0.878 -0.074 1.092 0.036 -0.203 ----- RESID 105 (Q): 2.796 0.134 0.441 -0.079 -0.275 ----- RESID 106 (Q): -1.203 -0.255 1.702 -1.287 -2.346 ----- RESID 107 (V): 1.403 -0.245 -0.626 2.137 -0.096 ----- RESID 108 (A): 1.590 0.296 1.612 0.107 -0.150 ----- RESID 109 (Q): -0.945 0.019 0.516 -0.147 -0.337 ----- RESID 110 (F): 0.503 0.265 -0.026 -0.942 0.851 ----- RESID 111 (S): -0.539 -0.349 0.469 0.602 0.315 ----- RESID 112 (T): -0.711 -0.142 -0.576 0.267 -0.213 ----- RESID 113 (V): 3.941 0.116 0.927 0.791 0.881 ----- RESID 114 (R): 0.098 -0.253 0.557 0.484 0.712 ----- RESID 115 (Q): 1.517 0.058 0.890 0.085 -0.079 ----- RESID 116 (N): 2.143 -0.122 1.023 0.242 -0.579 ----- RESID 117 (V): 4.884 0.001 1.145 1.113 0.514 ----- RESID 118 (N): -2.081 -0.156 -0.023 0.606 0.206 ----- RESID 119 (K): -1.083 -0.038 -0.526 -0.369 0.396 ----- RESID 120 (H): -2.559 0.331 -1.561 -1.177 1.819 ----- RESID 121 (R): 1.692 0.115 -0.256 1.353 0.484 ----- RESID 122 (S): -1.186 -0.157 0.084 0.685 -0.489 ----- RESID 123 (H): 0.360 -0.176 0.404 0.009 -0.141 ----- RESID 124 (W): 0.117 0.379 -0.223 1.165 0.517 ----- RESID 125 (K): -0.729 -0.000 -1.586 -0.315 0.130 ----- RESID 126 (S): -1.899 -0.002 0.263 -0.085 0.844 ----- RESID 127 (Q): 0.288 -0.309 -0.286 -0.528 -0.703 ----- RESID 128 (Q): 2.989 -0.075 -1.835 -0.478 0.630 ----- RESID 129 (L): 5.114 0.285 0.082 -2.862 2.070 ----- RESID 130 (D): 6.115 0.190 0.199 -1.178 2.016 ----- RESID 131 (S): 5.525 0.098 0.178 -0.300 -0.487 ----- RESID 132 (N): 5.220 0.035 0.356 0.480 -3.314 ----- RESID 133 (V): 3.974 0.351 0.743 -1.214 1.584 ----- RESID 134 (T): 6.024 -0.272 0.322 -1.468 -0.473 ----- RESID 135 (M): 2.827 -0.908 0.080 1.895 -1.984 ----- RESID 136 (P): ----- 0.252 -0.114 -1.389 -0.906 ----- RESID 137 (K): -4.072 0.567 1.781 -0.434 -0.695 ----- RESID 138 (S): 2.867 -0.197 -0.832 2.159 -0.521 ----- RESID 139 (E): -2.614 0.181 -0.139 -0.021 -0.532 ----- RESID 140 (D): 2.857 -0.246 -1.528 -1.349 -1.341 ----- RESID 141 (E): 5.202 -1.798 0.014 -0.492 -0.078 ----- RESID 142 (E): -2.793 -0.026 0.453 -0.486 0.093 ----- RESID 143 (G): 0.436 ----- 1.679 0.838 ----- ----- RESID 144 (W): -0.394 -0.202 0.038 2.683 0.692 ----- RESID 145 (K): 1.510 -0.260 -0.949 1.325 0.903 ----- RESID 146 (K): -1.450 -0.219 1.256 0.666 0.540 ----- RESID 147 (F): 1.348 -0.037 -1.857 -0.021 1.062 ----- RESID 148 (C): -4.693 -0.241 -0.955 0.507 -0.344 ----- RESID 149 (L): -6.433 -0.273 0.741 -0.087 0.730 ----- RESID 150 (G): -1.432 ----- -2.142 -1.696 ----- ----- RESID 151 (E): -1.190 ----- ----- ----- ----- ----- RESID 152 (K): ----- 0.061 -0.121 -0.023 0.477 ----- RESID 153 (L): 2.549 0.314 0.199 -1.249 0.396 ----- RESID 154 (C): -0.014 0.206 -1.575 0.600 0.468 ----- RESID 155 (A): 1.809 0.187 0.118 -1.395 0.745 ----- RESID 156 (D): 4.261 -0.025 0.554 -0.039 -2.269 ----- RESID 157 (G): -0.868 ----- 1.347 0.392 ----- ----- RESID 158 (A): 0.994 -0.133 1.691 0.086 -1.101 ----- RESID 159 (V): -4.378 0.201 0.313 -1.048 3.246 ----- RESID 160 (G): -1.882 ----- -1.637 -1.042 ----- ----- RESID 161 (P): ----- 0.077 0.920 -0.516 0.287 ----- RESID 162 (A): 4.235 -0.164 1.199 0.136 -0.827 ----- RESID 163 (T): -4.322 0.114 -1.269 -0.006 1.854 ----- RESID 164 (N): 0.257 0.080 -0.306 1.009 2.724 ----- RESID 165 (E): 2.119 -0.052 0.362 1.774 2.572 ----- RESID 166 (S): -0.552 0.487 -1.013 -1.608 0.117 ----- RESID 167 (P): ----- 0.138 0.906 -0.151 1.353 ----- RESID 168 (G): -1.466 ----- -0.754 -0.179 ----- ----- RESID 169 (I): -1.792 0.044 0.160 -0.743 1.202 ----- RESID 170 (D): -3.717 0.183 -0.052 1.210 -1.558 ----- RESID 171 (Y): -2.575 -0.052 -0.399 0.849 -0.549 ----- RESID 172 (V): -0.116 0.094 ----- -0.100 0.137 ----- RESID 173 (Q): 3.139 -0.209 ----- 2.432 1.026 ----- RESID 174 (I): -3.952 0.137 -0.695 1.559 0.182 ----- RESID 175 (G): 2.722 ----- -0.747 -1.394 ----- ----- RESID 176 (F): 0.386 -0.685 2.882 ----- -0.893 ----- RESID 178 (P): ----- ----- -1.573 -1.945 -6.240 ----- RESID 179 (L): 2.091 -0.745 0.493 0.966 -4.409 ----- RESID 180 (L): 8.919 -0.278 ----- 1.143 -1.561 ----- RESID 181 (S): ----- ----- -1.433 -0.198 -0.068 ----- RESID 182 (I): -1.464 0.472 0.050 -0.219 1.518 ----- RESID 183 (V): -8.092 0.738 1.461 -1.361 -0.143 ----- RESID 184 (S): 2.013 0.025 -1.676 0.919 0.567 ----- RESID 185 (R): -3.968 -0.022 -0.038 0.044 0.848 ----- RESID 186 (M): -0.134 0.119 0.342 0.021 1.584 ----- RESID 187 (N): 4.325 0.061 -1.466 -1.697 -1.490 ----- RESID 188 (Q): -6.332 -0.059 0.909 -0.522 -0.620 ----- RESID 189 (A): 3.284 -0.105 0.690 0.310 -0.490 ----- RESID 190 (T): 1.968 -0.212 -1.943 1.432 -0.141 ----- RESID 191 (V): 1.360 -0.473 -0.352 1.744 0.342 ----- RESID 192 (T): -1.522 -0.671 -1.537 1.052 -0.480 ----- RESID 193 (S): -0.091 -0.505 -3.469 1.073 5.862 ----- RESID 194 (V): -1.885 -0.889 1.185 2.518 -1.308 ----- RESID 195 (L): -0.887 -0.086 1.249 0.607 -0.295 ----- RESID 196 (E): 3.954 0.496 -0.331 0.501 -1.343 ----- RESID 197 (Y): 2.100 0.419 2.887 -2.937 -1.496 ----- RESID 198 (L): -1.070 0.469 1.066 0.209 -0.716 ----- RESID 199 (S): 3.142 0.528 1.790 2.026 -0.044 ----- RESID 200 (N): 3.012 0.290 2.589 0.795 -1.130 ----- RESID 201 (W): 1.643 0.150 0.379 1.674 -0.258 ----- RESID 202 (F): 4.206 0.651 2.046 -5.465 -2.990 ----- RESID 203 (G): 0.869 ----- -1.854 1.964 ----- ----- RESID 204 (E): -0.081 0.840 -0.366 -3.166 3.021 ----- RESID 205 (R): 2.536 0.004 -0.710 0.021 -0.341 ----- RESID 206 (D): -3.084 0.171 -0.311 -0.271 0.355 ----- RESID 207 (F): 3.219 -0.136 -0.088 2.114 4.474 ----- RESID 208 (T): -2.091 1.011 -0.739 -4.177 0.970 ----- RESID 209 (P): ----- -0.206 -0.185 0.871 0.627 ----- RESID 210 (E): -3.061 -0.391 0.422 1.905 -0.804 ----- RESID 211 (L): -1.501 -0.310 -1.037 -0.145 0.865 ----- RESID 212 (G): -0.421 ----- -1.677 1.527 ----- ----- RESID 213 (R): -3.542 -1.310 0.542 0.666 -0.738 ----- RESID 214 (W): -2.333 -0.515 -0.018 1.734 0.295 ----- RESID 215 (L): -3.252 0.117 -0.114 0.426 0.292 ----- RESID 216 (Y): 0.524 -0.331 -1.301 0.573 2.825 ----- RESID 217 (A): -2.161 0.005 -0.136 0.843 2.795 ----- RESID 218 (L): -2.677 0.094 0.518 0.580 -1.073 ----- RESID 219 (L): -1.644 -0.006 0.778 0.337 -0.006 ----- RESID 220 (A): -0.072 -0.434 -0.350 0.420 -0.504 ----- RESID 221 (C): -2.581 -0.132 1.260 1.780 0.655 ----- RESID 222 (L): 0.582 0.067 0.215 0.702 1.059 ----- RESID 223 (E): 2.181 -0.108 -1.658 1.125 0.272 ----- RESID 224 (K): -0.418 0.278 -0.254 -4.030 2.954 ----- RESID 225 (P): ----- 0.077 -0.054 -0.858 2.009 ----- RESID 226 (L): -1.443 -0.309 2.157 0.840 -1.318 ----- RESID 227 (L): -2.134 -0.103 -0.204 0.699 -1.613 ----- RESID 228 (P): ----- 0.116 0.712 0.585 -0.027 ----- RESID 229 (E): -0.997 -0.040 0.417 0.390 -0.517 ----- RESID 230 (A): -1.540 -0.012 -1.130 -0.423 1.156 ----- RESID 231 (H): -0.099 -0.424 -1.250 2.734 0.946 ----- RESID 232 (S): -3.807 -0.028 0.408 -0.235 -0.479 ----- RESID 233 (L): 0.982 0.089 1.239 0.039 0.677 ----- RESID 234 (I): -2.186 0.502 -0.152 1.335 -0.292 ----- RESID 235 (R): 3.059 -0.054 -0.302 1.744 ----- ----- RESID 236 (Q): 1.771 -0.023 0.039 0.087 -0.272 ----- RESID 237 (L): 4.911 0.154 0.234 0.463 1.393 ----- RESID 238 (A): -1.099 -0.096 0.016 1.205 -0.158 ----- RESID 239 (R): 2.053 -0.056 0.488 1.961 0.015 ----- RESID 240 (R): 1.644 ----- 0.487 -1.439 ----- ----- RESID 241 (C): -0.545 0.013 -0.367 1.846 0.591 ----- RESID 242 (S): -0.008 -0.199 ----- -0.030 -0.023 ----- RESID 243 (E): 0.729 -0.069 0.568 0.476 0.642 ----- RESID 244 (V): -1.745 0.041 0.961 0.215 -0.077 ----- RESID 245 (R): 1.376 -0.212 -1.103 0.127 0.702 ----- RESID 246 (L): -1.401 0.006 0.055 0.479 0.389 ----- RESID 247 (L): -0.240 0.150 0.549 -1.408 -0.395 ----- RESID 248 (V): 2.424 0.250 0.601 -0.353 -0.072 ----- RESID 249 (D): 2.764 0.097 0.140 -0.471 0.836 ----- RESID 250 (S): -0.509 0.055 0.333 0.461 0.065 ----- RESID 251 (K): -1.677 -0.228 -0.958 -0.161 -0.520 ----- RESID 252 (D): 1.142 -0.135 -0.412 -0.568 -1.774 ----- RESID 253 (D): 2.113 0.195 ----- -1.778 3.264 ----- RESID 254 (E): 7.839 ----- ----- 1.786 0.016 ----- RESID 255 (R): -0.468 -0.242 -0.335 0.612 ----- ----- RESID 256 (V): -4.989 -0.401 ----- 1.571 -0.436 ----- RESID 257 (P): ----- -0.521 -0.441 -0.469 0.891 ----- RESID 258 (A): -2.343 -0.139 -0.925 -0.076 2.902 ----- RESID 259 (L): -1.559 -0.222 -0.281 -0.348 -0.398 ----- RESID 260 (N): -1.309 -0.177 1.121 0.018 -0.492 ----- RESID 261 (L): 0.715 -0.067 -2.370 -2.771 -0.074 ----- RESID 262 (L): 0.102 -0.166 0.369 1.740 1.032 ----- RESID 263 (I): -0.850 -0.390 0.598 3.637 2.689 ----- RESID 264 (C): 2.865 0.295 -1.018 -1.458 -1.714 ----- RESID 265 (L): -2.603 0.024 1.536 0.334 -1.164 ----- RESID 266 (V): -0.268 0.027 ----- 1.188 1.380 ----- RESID 267 (S): -3.153 -0.172 -1.043 -1.493 0.749 ----- RESID 268 (R): -3.406 0.354 -1.107 -2.122 0.463 ----- RESID 269 (Y): -1.087 0.158 -0.730 0.695 0.194 ----- RESID 270 (F): -1.748 0.083 0.686 -0.571 -1.419 ----- RESID 271 (D): -3.714 0.043 -0.815 0.881 -0.476 ----- RESID 272 (Q): -1.158 0.424 -0.232 -3.598 -1.132 ----- RESID 273 (R): -0.255 -0.201 0.279 0.803 0.221 ----- RESID 274 (D): -0.699 -0.130 -0.975 -1.005 -1.856 ----- RESID 275 (L): 1.951 -0.024 0.187 -0.046 -1.948 ----- RESID 276 (A): -1.003 0.034 0.585 -0.666 -0.195 ----- RESID 277 (D): 0.572 0.086 0.471 1.057 2.817 ----- RESID 278 (E): 2.764 0.218 -1.507 -0.726 1.130 ----- RESID 279 (P): ----- 0.171 0.206 -1.108 0.322 ----- RESID 280 (S): 3.547 -0.229 1.099 0.594 0.387 ----- RESID 281 (L): 4.838 0.223 0.935 -0.941 3.061 ----- RESID 282 (E): 9.031 0.282 -0.376 -1.517 2.386 ----- DATA CS_STAT_INFO N RMS: 2.842 ppm Count: 173 Average Difference: -0.246 +/- 2.839 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 181 Average Difference: 0.007 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 177 Average Difference: 0.010 +/- 1.030 ppm DATA CS_STAT_INFO CA RMS: 1.419 ppm Count: 184 Average Difference: -0.073 +/- 1.421 ppm DATA CS_STAT_INFO CB RMS: 1.470 ppm Count: 174 Average Difference: -0.201 +/- 1.460 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 96 (Y): HA 4.500 4.500 4.370 0.130 RESID 96 (Y): C 175.185 175.185 176.376 -1.191 RESID 96 (Y): CA 57.577 57.577 61.093 -3.516 RESID 96 (Y): CB 38.975 38.975 39.232 -0.257 RESID 97 (S): N 117.165 117.165 114.871 2.294 RESID 97 (S): HA 4.445 4.445 4.380 0.065 RESID 97 (S): C 172.747 172.747 173.518 -0.771 RESID 97 (S): CA 56.428 56.428 61.853 -5.425 RESID 97 (S): CB 63.554 63.554 61.385 2.169 RESID 98 (P): HA 4.608 4.608 4.312 0.296 RESID 98 (P): C 177.281 177.281 177.862 -0.581 RESID 98 (P): CA 62.243 62.243 63.640 -1.397 RESID 98 (P): CB 32.637 32.637 31.894 0.743 RESID 99 (T): N 113.440 113.440 109.882 3.558 RESID 99 (T): HA 4.243 4.243 3.877 0.366 RESID 99 (T): C 175.850 175.850 175.775 0.075 RESID 99 (T): CA 61.853 61.853 64.354 -2.501 RESID 99 (T): CB 70.651 70.651 67.814 2.837 RESID 100 (L): N 122.812 122.812 120.926 1.886 RESID 100 (L): HA 4.096 4.096 3.967 0.129 RESID 100 (L): C 179.152 179.152 178.170 0.982 RESID 100 (L): CA 58.127 58.127 58.301 -0.174 RESID 100 (L): CB 41.270 41.270 41.432 -0.162 RESID 101 (Q): N 117.908 117.908 117.584 0.324 RESID 101 (Q): HA 4.126 4.126 4.103 0.023 RESID 101 (Q): C 178.219 178.219 178.736 -0.517 RESID 101 (Q): CA 59.803 59.803 59.041 0.762 RESID 101 (Q): CB 28.137 28.137 27.743 0.394 RESID 102 (W): N 121.784 121.784 121.437 0.347 RESID 102 (W): HA 4.155 4.155 4.482 -0.327 RESID 102 (W): C 178.685 178.685 178.728 -0.043 RESID 102 (W): CA 62.579 62.579 60.385 2.194 RESID 102 (W): CB 29.029 29.029 29.103 -0.074 RESID 103 (Q): N 117.024 117.024 117.803 -0.779 RESID 103 (Q): HA 3.980 3.980 4.009 -0.029 RESID 103 (Q): C 178.050 178.050 178.500 -0.450 RESID 103 (Q): CA 60.048 60.048 58.976 1.072 RESID 103 (Q): CB 27.808 27.808 28.401 -0.593 RESID 104 (Q): N 117.440 117.440 118.689 -1.249 RESID 104 (Q): HA 3.918 3.918 4.011 -0.093 RESID 104 (Q): C 179.675 179.675 178.615 1.060 RESID 104 (Q): CA 59.003 59.003 58.897 0.106 RESID 104 (Q): CB 28.017 28.017 28.346 -0.329 RESID 105 (Q): N 120.643 120.643 117.557 3.086 RESID 105 (Q): HA 4.048 4.048 3.852 0.196 RESID 105 (Q): C 178.973 178.973 178.486 0.487 RESID 105 (Q): CA 58.756 58.756 58.940 -0.184 RESID 105 (Q): CB 27.881 27.881 28.085 -0.204 RESID 106 (Q): N 117.528 117.528 118.971 -1.443 RESID 106 (Q): HA 3.899 3.899 4.000 -0.101 RESID 106 (Q): C 180.383 180.383 178.082 2.301 RESID 106 (Q): CA 57.248 57.248 58.786 -1.538 RESID 106 (Q): CB 25.974 25.974 28.689 -2.716 RESID 107 (V): N 122.091 122.091 120.384 1.707 RESID 107 (V): HA 3.510 3.510 3.767 -0.257 RESID 107 (V): C 177.335 177.335 178.129 -0.794 RESID 107 (V): CA 67.461 67.461 66.019 1.442 RESID 107 (V): CB 31.668 31.668 31.408 0.260 RESID 108 (A): N 123.158 123.158 121.030 2.128 RESID 108 (A): HA 4.214 4.214 3.931 0.283 RESID 108 (A): C 181.095 181.095 179.789 1.306 RESID 108 (A): CA 55.399 55.399 55.243 0.156 RESID 108 (A): CB 17.894 17.894 18.308 -0.415 RESID 109 (Q): N 117.356 117.356 118.061 -0.705 RESID 109 (Q): HA 4.130 4.130 4.137 -0.007 RESID 109 (Q): C 178.527 178.527 177.927 0.600 RESID 109 (Q): CA 58.554 58.554 58.434 0.120 RESID 109 (Q): CB 28.292 28.292 28.618 -0.326 RESID 110 (F): N 121.228 121.228 120.797 0.431 RESID 110 (F): HA 4.414 4.414 4.198 0.216 RESID 110 (F): C 177.032 177.032 177.456 -0.424 RESID 110 (F): CA 60.296 60.296 61.204 -0.908 RESID 110 (F): CB 39.876 39.876 39.102 0.774 RESID 111 (S): N 113.322 113.322 113.574 -0.252 RESID 111 (S): HA 3.831 3.831 4.355 -0.524 RESID 111 (S): C 177.382 177.382 177.018 0.364 RESID 111 (S): CA 62.141 62.141 61.847 0.294 RESID 111 (S): CB 62.815 62.815 63.098 -0.283 RESID 112 (T): N 118.330 118.330 119.038 -0.708 RESID 112 (T): HA 3.919 3.919 4.141 -0.222 RESID 112 (T): C 176.028 176.028 176.774 -0.746 RESID 112 (T): CA 66.668 66.668 66.329 0.339 RESID 112 (T): CB 68.590 68.590 68.959 -0.369 RESID 113 (V): N 124.537 124.537 120.283 4.254 RESID 113 (V): HA 3.634 3.634 3.921 -0.287 RESID 113 (V): C 178.449 178.449 178.102 0.347 RESID 113 (V): CA 67.193 67.193 66.305 0.888 RESID 113 (V): CB 31.856 31.856 31.035 0.821 RESID 114 (R): N 118.481 118.481 117.988 0.493 RESID 114 (R): HA 3.533 3.533 3.870 -0.337 RESID 114 (R): C 179.350 179.350 178.556 0.794 RESID 114 (R): CA 60.002 60.002 59.018 0.984 RESID 114 (R): CB 30.391 30.391 29.306 1.085 RESID 115 (Q): N 119.179 119.179 117.877 1.302 RESID 115 (Q): HA 4.089 4.089 4.071 0.018 RESID 115 (Q): C 178.700 178.700 177.978 0.722 RESID 115 (Q): CA 58.828 58.828 58.036 0.792 RESID 115 (Q): CB 28.230 28.230 27.701 0.529 RESID 116 (N): N 120.054 120.054 118.775 1.279 RESID 116 (N): HA 4.334 4.334 4.235 0.099 RESID 116 (N): C 178.100 178.100 177.436 0.664 RESID 116 (N): CA 56.052 56.052 55.416 0.635 RESID 116 (N): CB 37.526 37.526 38.021 -0.495 RESID 117 (V): N 122.251 122.251 118.013 4.238 RESID 117 (V): HA 3.699 3.699 3.717 -0.018 RESID 117 (V): C 178.103 178.103 176.988 1.115 RESID 117 (V): CA 66.907 66.907 65.902 1.005 RESID 117 (V): CB 31.575 31.575 31.546 0.029 RESID 118 (N): N 116.050 116.050 117.881 -1.831 RESID 118 (N): HA 4.434 4.434 4.327 0.107 RESID 118 (N): C 178.086 178.086 177.010 1.076 RESID 118 (N): CA 56.501 56.501 56.186 0.315 RESID 118 (N): CB 38.954 38.954 38.443 0.511 RESID 119 (K): N 119.425 119.425 119.292 0.133 RESID 119 (K): HA 4.043 4.043 3.928 0.115 RESID 119 (K): C 178.586 178.586 179.066 -0.480 RESID 119 (K): CA 59.138 59.138 59.488 -0.350 RESID 119 (K): CB 32.884 32.884 32.377 0.507 RESID 120 (H): N 114.200 114.200 115.865 -1.665 RESID 120 (H): HA 5.122 5.122 4.629 0.493 RESID 120 (H): C 175.955 175.955 177.380 -1.425 RESID 120 (H): CA 56.461 56.461 56.989 -0.527 RESID 120 (H): CB 31.124 31.124 29.429 1.695 RESID 121 (R): N 122.648 122.648 121.774 0.874 RESID 121 (R): HA 4.262 4.262 4.188 0.074 RESID 121 (R): C 177.934 177.934 178.254 -0.320 RESID 121 (R): CA 61.263 61.263 60.488 0.775 RESID 121 (R): CB 30.398 30.398 30.236 0.162 RESID 122 (S): N 112.283 112.283 112.921 -0.638 RESID 122 (S): HA 4.101 4.101 4.218 -0.117 RESID 122 (S): C 176.528 176.528 175.749 0.779 RESID 122 (S): CA 61.974 61.974 61.722 0.252 RESID 122 (S): CB 62.389 62.389 63.044 -0.655 RESID 123 (H): N 121.322 121.322 119.583 1.739 RESID 123 (H): HA 4.086 4.086 4.355 -0.269 RESID 123 (H): C 177.890 177.890 177.206 0.684 RESID 123 (H): CA 59.262 59.262 58.618 0.644 RESID 123 (H): CB 29.235 29.235 29.767 -0.532 RESID 124 (W): N 120.217 120.217 121.069 -0.852 RESID 124 (W): HA 4.188 4.188 3.876 0.312 RESID 124 (W): C 178.275 178.275 178.235 0.040 RESID 124 (W): CA 60.368 60.368 58.894 1.474 RESID 124 (W): CB 29.688 29.688 29.276 0.412 RESID 125 (K): N 117.737 117.737 120.513 -2.776 RESID 125 (K): HA 4.085 4.085 4.045 0.040 RESID 125 (K): C 176.317 176.317 177.401 -1.084 RESID 125 (K): CA 58.549 58.549 58.324 0.225 RESID 125 (K): CB 32.244 32.244 32.116 0.128 RESID 126 (S): N 111.437 111.437 112.722 -1.285 RESID 126 (S): HA 4.404 4.404 4.442 -0.038 RESID 126 (S): C 174.663 174.663 174.582 0.081 RESID 126 (S): CA 58.816 58.816 59.438 -0.622 RESID 126 (S): CB 64.064 64.064 63.545 0.519 RESID 127 (Q): N 121.065 121.065 118.746 2.319 RESID 127 (Q): HA 4.143 4.143 4.554 -0.411 RESID 127 (Q): C 175.675 175.675 174.280 1.395 RESID 127 (Q): CA 54.598 54.598 55.095 -0.497 RESID 127 (Q): CB 29.016 29.016 32.390 -3.374 RESID 128 (Q): N 122.790 122.790 117.956 4.834 RESID 128 (Q): HA 4.168 4.168 4.702 -0.534 RESID 128 (Q): C 176.252 176.252 176.580 -0.328 RESID 128 (Q): CA 56.279 56.279 53.875 2.404 RESID 128 (Q): CB 29.123 29.123 30.228 -1.105 RESID 129 (L): N 125.901 125.901 116.458 9.443 RESID 129 (L): HA 4.393 4.393 4.401 -0.008 RESID 129 (L): C 177.327 177.327 175.617 1.710 RESID 129 (L): CA 54.367 54.367 55.180 -0.813 RESID 129 (L): CB 43.272 43.272 40.178 3.094 RESID 130 (D): N 123.337 123.337 118.161 5.176 RESID 130 (D): HA 4.527 4.527 4.857 -0.330 RESID 130 (D): C 177.425 177.425 177.255 0.170 RESID 130 (D): CA 55.088 55.088 54.323 0.765 RESID 130 (D): CB 41.968 41.968 42.925 -0.957 RESID 131 (S): N 117.891 117.891 115.809 2.082 RESID 131 (S): HA 4.202 4.202 4.164 0.038 RESID 131 (S): C 174.632 174.632 174.928 -0.296 RESID 131 (S): CA 60.465 60.465 61.745 -1.280 RESID 131 (S): CB 63.170 63.170 63.598 -0.428 RESID 132 (N): N 118.046 118.046 113.928 4.118 RESID 132 (N): HA 4.672 4.672 4.161 0.511 RESID 132 (N): C 174.753 174.753 172.393 2.360 RESID 132 (N): CA 53.673 53.673 52.734 0.939 RESID 132 (N): CB 38.334 38.334 39.388 -1.054 RESID 133 (V): N 121.404 121.404 119.938 1.466 RESID 133 (V): HA 3.787 3.787 4.282 -0.495 RESID 133 (V): C 174.893 174.893 174.363 0.530 RESID 133 (V): CA 62.549 62.549 60.306 2.243 RESID 133 (V): CB 31.879 31.879 33.550 -1.671 RESID 134 (T): N 123.751 123.751 125.883 -2.132 RESID 134 (T): HA 4.231 4.231 4.495 -0.264 RESID 134 (T): C 173.798 173.798 173.437 0.361 RESID 134 (T): CA 60.795 60.795 61.751 -0.956 RESID 134 (T): CB 69.548 69.548 69.677 -0.129 RESID 135 (M): N 126.730 126.730 126.676 0.054 RESID 135 (M): HA 3.330 3.330 4.549 -1.219 RESID 135 (M): C 172.995 172.995 173.151 -0.156 RESID 135 (M): CA 53.714 53.714 52.733 0.980 RESID 135 (M): CB 32.175 32.175 32.312 -0.137 RESID 136 (P): HA 4.071 4.071 3.860 0.211 RESID 136 (P): C 175.496 175.496 175.324 0.172 RESID 136 (P): CA 61.536 61.536 62.590 -1.054 RESID 136 (P): CB 30.477 30.477 31.319 -0.842 RESID 137 (K): N 120.647 120.647 122.854 -2.207 RESID 137 (K): HA 4.252 4.252 3.781 0.471 RESID 137 (K): C 179.964 179.964 177.751 2.213 RESID 137 (K): CA 56.651 56.651 56.662 -0.011 RESID 137 (K): CB 32.293 32.293 32.697 -0.404 RESID 138 (S): N 118.929 118.929 115.033 3.896 RESID 138 (S): HA 4.170 4.170 4.362 -0.192 RESID 138 (S): C 175.171 175.171 176.062 -0.891 RESID 138 (S): CA 63.324 63.324 60.570 2.754 RESID 138 (S): CB 62.860 62.860 63.068 -0.208 RESID 139 (E): N 117.137 117.137 116.920 0.217 RESID 139 (E): HA 4.372 4.372 4.182 0.190 RESID 139 (E): C 175.738 175.738 175.901 -0.163 RESID 139 (E): CA 57.543 57.543 57.181 0.362 RESID 139 (E): CB 28.801 28.801 29.346 -0.545 RESID 140 (D): N 121.275 121.275 118.611 2.664 RESID 140 (D): HA 4.626 4.626 4.831 -0.205 RESID 140 (D): C 173.775 173.775 175.606 -1.831 RESID 140 (D): CA 52.445 52.445 53.963 -1.518 RESID 140 (D): CB 39.864 39.864 41.476 -1.612 RESID 141 (E): N 127.790 127.790 121.373 6.417 RESID 141 (E): HA 2.317 2.317 4.099 -1.782 RESID 141 (E): C 177.695 177.695 178.111 -0.416 RESID 141 (E): CA 59.241 59.241 60.682 -1.441 RESID 141 (E): CB 29.779 29.779 29.895 -0.116 RESID 142 (E): N 116.405 116.405 119.218 -2.813 RESID 142 (E): HA 3.921 3.921 3.993 -0.072 RESID 142 (E): C 179.454 179.454 179.054 0.400 RESID 142 (E): CA 58.891 58.891 58.977 -0.086 RESID 142 (E): CB 29.018 29.018 28.949 0.069 RESID 143 (G): N 108.715 108.715 106.976 1.739 RESID 143 (G): C 177.624 177.624 175.877 1.747 RESID 143 (G): CA 47.291 47.291 46.184 1.107 RESID 144 (W): N 123.257 123.257 124.033 -0.776 RESID 144 (W): HA 4.178 4.178 4.471 -0.293 RESID 144 (W): C 178.411 178.411 178.120 0.291 RESID 144 (W): CA 61.970 61.970 59.147 2.823 RESID 144 (W): CB 30.110 30.110 29.354 0.756 RESID 145 (K): N 119.430 119.430 118.069 1.361 RESID 145 (K): HA 3.467 3.467 3.920 -0.453 RESID 145 (K): C 177.648 177.648 178.798 -1.150 RESID 145 (K): CA 61.396 61.396 60.279 1.117 RESID 145 (K): CB 32.320 32.320 31.997 0.323 RESID 146 (K): N 116.685 116.685 118.762 -2.077 RESID 146 (K): HA 3.753 3.753 4.007 -0.254 RESID 146 (K): C 179.491 179.491 178.545 0.946 RESID 146 (K): CA 59.467 59.467 58.792 0.675 RESID 146 (K): CB 32.554 32.554 32.072 0.482 RESID 147 (F): N 122.791 122.791 121.678 1.113 RESID 147 (F): HA 4.148 4.148 4.254 -0.106 RESID 147 (F): C 175.416 175.416 177.180 -1.764 RESID 147 (F): CA 61.782 61.782 60.879 0.903 RESID 147 (F): CB 40.396 40.396 39.420 0.976 RESID 148 (C): N 113.276 113.276 116.795 -3.519 RESID 148 (C): HA 4.021 4.021 3.996 0.025 RESID 148 (C): C 175.146 175.146 176.716 -1.570 RESID 148 (C): CA 62.265 62.265 63.702 -1.437 RESID 148 (C): CB 27.880 27.880 27.554 0.326 RESID 149 (L): N 112.756 112.756 117.101 -4.345 RESID 149 (L): HA 4.218 4.218 4.178 0.040 RESID 149 (L): C 177.534 177.534 177.153 0.381 RESID 149 (L): CA 54.252 54.252 54.505 -0.253 RESID 149 (L): CB 41.974 41.974 40.936 1.038 RESID 150 (G): N 107.092 107.092 108.759 -1.667 RESID 150 (G): C 173.375 173.375 176.114 -2.739 RESID 150 (G): CA 44.666 44.666 46.746 -2.080 RESID 151 (E): N 118.364 118.364 119.724 -1.360 RESID 152 (K): HA 4.106 4.106 4.130 -0.024 RESID 152 (K): C 178.231 178.231 178.561 -0.330 RESID 152 (K): CA 58.885 58.885 58.626 0.259 RESID 152 (K): CB 32.213 32.213 31.895 0.318 RESID 153 (L): N 119.657 119.657 119.368 0.289 RESID 153 (L): HA 4.385 4.385 3.988 0.397 RESID 153 (L): C 178.463 178.463 178.194 0.269 RESID 153 (L): CA 56.188 56.188 57.397 -1.209 RESID 153 (L): CB 42.157 42.157 41.610 0.547 RESID 154 (C): N 116.158 116.158 114.415 1.743 RESID 154 (C): HA 4.548 4.548 4.109 0.439 RESID 154 (C): C 174.526 174.526 176.119 -1.593 RESID 154 (C): CA 60.472 60.472 60.415 0.057 RESID 154 (C): CB 27.945 27.945 27.642 0.303 RESID 155 (A): N 124.147 124.147 121.731 2.416 RESID 155 (A): HA 4.380 4.380 4.056 0.324 RESID 155 (A): C 177.391 177.391 177.523 -0.132 RESID 155 (A): CA 52.727 52.727 54.158 -1.431 RESID 155 (A): CB 19.354 19.354 18.720 0.634 RESID 156 (D): N 119.603 119.603 114.428 5.175 RESID 156 (D): HA 4.608 4.608 4.599 0.008 RESID 156 (D): C 176.796 176.796 176.676 0.120 RESID 156 (D): CA 54.630 54.630 54.450 0.180 RESID 156 (D): CB 41.169 41.169 43.059 -1.890 RESID 157 (G): N 109.205 109.205 108.654 0.551 RESID 157 (G): C 173.865 173.865 173.991 -0.126 RESID 157 (G): CA 45.414 45.414 45.460 -0.046 RESID 158 (A): N 123.588 123.588 121.787 1.801 RESID 158 (A): HA 4.371 4.371 4.002 0.369 RESID 158 (A): C 177.642 177.642 178.147 -0.505 RESID 158 (A): CA 52.464 52.464 52.347 0.117 RESID 158 (A): CB 19.364 19.364 18.041 1.323 RESID 159 (V): N 118.925 118.925 121.345 -2.420 RESID 159 (V): HA 4.172 4.172 3.693 0.479 RESID 159 (V): C 176.331 176.331 177.197 -0.866 RESID 159 (V): CA 62.091 62.091 64.551 -2.460 RESID 159 (V): CB 32.935 32.935 31.857 1.078 RESID 160 (G): N 112.655 112.655 105.247 7.408 RESID 160 (G): C 171.620 171.620 173.087 -1.467 RESID 160 (G): CA 44.473 44.473 45.293 -0.820 RESID 161 (P): HA 4.422 4.422 4.430 -0.008 RESID 161 (P): C 176.808 176.808 176.009 0.799 RESID 161 (P): CA 63.101 63.101 62.336 0.765 RESID 161 (P): CB 32.203 32.203 30.218 1.984 RESID 162 (A): N 124.348 124.348 122.465 1.883 RESID 162 (A): HA 4.380 4.380 4.030 0.350 RESID 162 (A): C 178.026 178.026 177.590 0.436 RESID 162 (A): CA 52.450 52.450 52.989 -0.539 RESID 162 (A): CB 19.240 19.240 17.165 2.075 RESID 163 (T): N 113.128 113.128 113.990 -0.862 RESID 163 (T): HA 4.328 4.328 4.104 0.224 RESID 163 (T): C 174.355 174.355 174.976 -0.621 RESID 163 (T): CA 61.670 61.670 62.281 -0.611 RESID 163 (T): CB 69.971 69.971 69.111 0.860 RESID 164 (N): N 120.319 120.319 119.154 1.165 RESID 164 (N): HA 4.697 4.697 4.635 0.062 RESID 164 (N): C 174.988 174.988 174.997 -0.009 RESID 164 (N): CA 53.427 53.427 53.596 -0.169 RESID 164 (N): CB 38.927 38.927 37.994 0.933 RESID 165 (E): N 120.868 120.868 117.053 3.815 RESID 165 (E): HA 4.289 4.289 4.271 0.018 RESID 165 (E): C 176.177 176.177 175.553 0.624 RESID 165 (E): CA 56.577 56.577 55.984 0.593 RESID 165 (E): CB 30.417 30.417 29.346 1.071 RESID 166 (S): N 117.833 117.833 115.948 1.885 RESID 166 (S): HA 4.740 4.740 4.351 0.389 RESID 166 (S): C 172.694 172.694 174.012 -1.318 RESID 166 (S): CA 56.198 56.198 57.657 -1.459 RESID 166 (S): CB 63.407 63.407 62.780 0.627 RESID 167 (P): HA 4.429 4.429 4.272 0.157 RESID 167 (P): C 177.265 177.265 177.287 -0.022 RESID 167 (P): CA 63.422 63.422 63.711 -0.289 RESID 167 (P): CB 32.082 32.082 32.082 0.000 RESID 168 (G): N 108.837 108.837 106.711 2.126 RESID 168 (G): C 173.590 173.590 172.967 0.623 RESID 168 (G): CA 45.059 45.059 44.987 0.072 RESID 169 (I): N 119.691 119.691 120.441 -0.750 RESID 169 (I): HA 4.001 4.001 4.300 -0.299 RESID 169 (I): C 175.275 175.275 175.194 0.081 RESID 169 (I): CA 60.878 60.878 59.905 0.973 RESID 169 (I): CB 38.625 38.625 40.744 -2.119 RESID 170 (D): N 124.583 124.583 124.404 0.179 RESID 170 (D): HA 4.552 4.552 4.985 -0.433 RESID 170 (D): C 176.515 176.515 176.541 -0.026 RESID 170 (D): CA 53.250 53.250 53.405 -0.155 RESID 170 (D): CB 40.985 40.985 42.042 -1.057 RESID 171 (Y): N 122.414 122.414 124.173 -1.759 RESID 171 (Y): HA 4.135 4.135 4.128 0.007 RESID 171 (Y): C 177.214 177.214 177.832 -0.618 RESID 171 (Y): CA 58.577 58.577 61.148 -2.571 RESID 171 (Y): CB 36.911 36.911 38.056 -1.145 RESID 172 (V): N 120.335 120.335 118.966 1.369 RESID 172 (V): HA 3.829 3.829 3.831 -0.002 RESID 172 (V): CA 64.861 64.861 65.394 -0.533 RESID 172 (V): CB 31.768 31.768 31.157 0.611 RESID 173 (Q): N 118.304 118.304 115.350 2.954 RESID 173 (Q): HA 4.200 4.200 4.429 -0.229 RESID 173 (Q): CA 57.939 57.939 55.888 2.051 RESID 173 (Q): CB 29.689 29.689 28.529 1.160 RESID 174 (I): N 114.015 114.015 118.801 -4.786 RESID 174 (I): HA 4.394 4.394 4.187 0.207 RESID 174 (I): C 175.688 175.688 176.327 -0.639 RESID 174 (I): CA 61.928 61.928 61.423 0.505 RESID 174 (I): CB 39.316 39.316 39.510 -0.194 RESID 175 (G): N 112.321 112.321 108.574 3.747 RESID 175 (G): C 172.615 172.615 173.898 -1.283 RESID 175 (G): CA 44.282 44.282 45.942 -1.660 RESID 176 (F): N 122.188 122.188 121.438 0.750 RESID 176 (F): HA 4.188 4.188 4.879 -0.691 RESID 176 (F): C 176.978 176.978 174.142 2.836 RESID 176 (F): CB 38.848 38.848 38.367 0.480 RESID 178 (P): C 174.133 174.133 176.052 -1.919 RESID 178 (P): CA 61.575 61.575 63.224 -1.649 RESID 178 (P): CB 25.894 25.894 32.361 -6.467 RESID 179 (L): N 123.609 123.609 120.376 3.233 RESID 179 (L): HA 3.950 3.950 4.692 -0.742 RESID 179 (L): C 178.367 178.367 177.809 0.558 RESID 179 (L): CA 54.063 54.063 53.591 0.472 RESID 179 (L): CB 40.990 40.990 46.008 -5.018 RESID 180 (L): N 128.572 128.572 120.031 8.541 RESID 180 (L): HA 3.828 3.828 4.159 -0.331 RESID 180 (L): CA 58.807 58.807 57.793 1.014 RESID 180 (L): CB 40.276 40.276 41.337 -1.061 RESID 181 (S): C 174.642 174.642 176.093 -1.451 RESID 181 (S): CA 60.987 60.987 60.915 0.072 RESID 181 (S): CB 61.741 61.741 61.190 0.551 RESID 182 (I): N 119.605 119.605 121.504 -1.899 RESID 182 (I): HA 4.149 4.149 3.834 0.315 RESID 182 (I): C 177.877 177.877 177.919 -0.042 RESID 182 (I): CA 64.361 64.361 64.134 0.227 RESID 182 (I): CB 39.646 39.646 38.033 1.613 RESID 183 (V): N 110.797 110.797 119.127 -8.330 RESID 183 (V): HA 4.243 4.243 3.622 0.621 RESID 183 (V): C 179.893 179.893 177.961 1.932 RESID 183 (V): CA 65.075 65.075 65.384 -0.309 RESID 183 (V): CB 30.986 30.986 30.442 0.544 RESID 184 (S): N 115.563 115.563 114.819 0.744 RESID 184 (S): HA 4.174 4.174 4.209 -0.035 RESID 184 (S): C 173.984 173.984 175.737 -1.753 RESID 184 (S): CA 62.253 62.253 61.425 0.828 RESID 184 (S): CB 63.338 63.338 63.058 0.280 RESID 185 (R): N 116.202 116.202 118.581 -2.379 RESID 185 (R): HA 4.243 4.243 4.415 -0.172 RESID 185 (R): C 176.021 176.021 176.830 -0.809 RESID 185 (R): CA 56.203 56.203 56.218 -0.015 RESID 185 (R): CB 31.515 31.515 30.157 1.359 RESID 186 (M): N 119.479 119.479 121.008 -1.529 RESID 186 (M): HA 4.416 4.416 4.268 0.148 RESID 186 (M): C 175.734 175.734 174.958 0.776 RESID 186 (M): CA 55.830 55.830 55.894 -0.064 RESID 186 (M): CB 34.738 34.738 33.890 0.848 RESID 187 (N): N 123.186 123.186 121.583 1.603 RESID 187 (N): HA 4.750 4.750 4.676 0.074 RESID 187 (N): C 175.022 175.022 176.649 -1.627 RESID 187 (N): CA 51.625 51.625 53.538 -1.913 RESID 187 (N): CB 37.533 37.533 39.423 -1.890 RESID 188 (Q): N 117.929 117.929 122.473 -4.544 RESID 188 (Q): HA 3.893 3.893 4.045 -0.152 RESID 188 (Q): C 178.714 178.714 177.434 1.280 RESID 188 (Q): CA 59.063 59.063 58.980 0.083 RESID 188 (Q): CB 28.347 28.347 28.603 -0.256 RESID 189 (A): N 123.962 123.962 121.910 2.052 RESID 189 (A): HA 4.044 4.044 4.057 -0.013 RESID 189 (A): C 180.198 180.198 179.266 0.932 RESID 189 (A): CA 55.111 55.111 54.282 0.828 RESID 189 (A): CB 17.659 17.659 18.218 -0.559 RESID 190 (T): N 117.279 117.279 115.163 2.116 RESID 190 (T): HA 3.710 3.710 3.828 -0.118 RESID 190 (T): C 174.750 174.750 176.294 -1.544 RESID 190 (T): CA 67.393 67.393 65.918 1.475 RESID 190 (T): CB 68.105 68.105 68.312 -0.207 RESID 191 (V): N 122.239 122.239 120.464 1.775 RESID 191 (V): HA 3.186 3.186 3.663 -0.477 RESID 191 (V): C 176.882 176.882 176.955 -0.073 RESID 191 (V): CA 67.527 67.527 65.703 1.825 RESID 191 (V): CB 32.123 32.123 31.717 0.406 RESID 192 (T): N 111.894 111.894 114.390 -2.496 RESID 192 (T): HA 3.459 3.459 3.981 -0.522 RESID 192 (T): C 175.666 175.666 177.205 -1.539 RESID 192 (T): CA 67.533 67.533 67.109 0.424 RESID 192 (T): CB 68.248 68.248 68.398 -0.150 RESID 193 (S): N 118.686 118.686 117.759 0.927 RESID 193 (S): HA 3.713 3.713 4.239 -0.526 RESID 193 (S): C 173.226 173.226 176.576 -3.350 RESID 193 (S): CA 62.746 62.746 61.651 1.095 RESID 193 (S): CB 68.162 68.162 62.658 5.504 RESID 194 (V): N 120.000 120.000 122.879 -2.879 RESID 194 (V): HA 2.900 2.900 3.816 -0.916 RESID 194 (V): C 177.845 177.845 176.904 0.941 RESID 194 (V): CA 66.958 66.958 65.701 1.257 RESID 194 (V): CB 30.114 30.114 31.549 -1.435 RESID 195 (L): N 120.329 120.329 119.866 0.463 RESID 195 (L): HA 3.821 3.821 3.924 -0.103 RESID 195 (L): C 178.974 178.974 178.234 0.740 RESID 195 (L): CA 58.551 58.551 57.364 1.187 RESID 195 (L): CB 41.636 41.636 41.652 -0.016 RESID 196 (E): N 122.806 122.806 119.085 3.721 RESID 196 (E): HA 4.399 4.399 4.003 0.396 RESID 196 (E): C 178.134 178.134 178.703 -0.569 RESID 196 (E): CA 59.992 59.992 59.155 0.837 RESID 196 (E): CB 28.155 28.155 29.178 -1.023 RESID 197 (Y): N 120.410 120.410 120.958 -0.548 RESID 197 (Y): HA 4.657 4.657 4.517 0.140 RESID 197 (Y): C 179.872 179.872 177.713 2.159 RESID 197 (Y): CA 57.821 57.821 60.802 -2.981 RESID 197 (Y): CB 36.786 36.786 38.637 -1.851 RESID 198 (L): N 117.434 117.434 117.727 -0.293 RESID 198 (L): HA 4.226 4.226 3.766 0.460 RESID 198 (L): C 179.537 179.537 179.117 0.420 RESID 198 (L): CA 57.633 57.633 57.733 -0.100 RESID 198 (L): CB 40.866 40.866 40.664 0.202 RESID 199 (S): N 117.148 117.148 113.698 3.450 RESID 199 (S): HA 4.345 4.345 4.072 0.273 RESID 199 (S): C 177.663 177.663 176.399 1.264 RESID 199 (S): CA 62.939 62.939 61.234 1.705 RESID 199 (S): CB 62.782 62.782 62.979 -0.197 RESID 200 (N): N 122.493 122.493 119.616 2.877 RESID 200 (N): HA 4.533 4.533 3.768 0.765 RESID 200 (N): C 178.804 178.804 175.916 2.888 RESID 200 (N): CA 55.638 55.638 54.827 0.811 RESID 200 (N): CB 36.952 36.952 37.857 -0.905 RESID 201 (W): N 122.614 122.614 120.861 1.753 RESID 201 (W): HA 4.282 4.282 4.092 0.190 RESID 201 (W): C 177.974 177.974 176.312 1.662 RESID 201 (W): CA 61.575 61.575 58.422 3.153 RESID 201 (W): CB 29.515 29.515 29.776 -0.261 RESID 202 (F): N 117.552 117.552 114.839 2.713 RESID 202 (F): HA 4.523 4.523 3.892 0.631 RESID 202 (F): C 176.984 176.984 175.298 1.686 RESID 202 (F): CA 55.453 55.453 60.057 -4.604 RESID 202 (F): CB 34.368 34.368 36.796 -2.428 RESID 203 (G): N 105.565 105.565 106.175 -0.610 RESID 203 (G): C 173.537 173.537 173.329 0.208 RESID 203 (G): CA 46.927 46.927 44.434 2.493 RESID 204 (E): N 114.625 114.625 118.843 -4.218 RESID 204 (E): HA 4.474 4.474 4.017 0.457 RESID 204 (E): C 175.819 175.819 177.248 -1.429 RESID 204 (E): CA 55.343 55.343 58.467 -3.124 RESID 204 (E): CB 31.802 31.802 29.683 2.119 RESID 205 (R): N 120.645 120.645 115.673 4.972 RESID 205 (R): HA 4.474 4.474 4.095 0.379 RESID 205 (R): C 173.825 173.825 175.273 -1.448 RESID 205 (R): CA 54.214 54.214 58.808 -4.594 RESID 205 (R): CB 32.010 32.010 29.166 2.844 RESID 206 (D): N 116.772 116.772 121.442 -4.670 RESID 206 (D): HA 4.815 4.815 4.303 0.512 RESID 206 (D): C 175.551 175.551 175.822 -0.271 RESID 206 (D): CA 52.886 52.886 54.294 -1.408 RESID 206 (D): CB 42.347 42.347 41.412 0.935 RESID 207 (F): N 119.579 119.579 114.901 4.678 RESID 207 (F): HA 4.032 4.032 4.639 -0.607 RESID 207 (F): C 174.703 174.703 174.679 0.024 RESID 207 (F): CA 60.171 60.171 56.349 3.822 RESID 207 (F): CB 40.892 40.892 37.623 3.269 RESID 208 (T): N 116.552 116.552 119.968 -3.416 RESID 208 (T): HA 4.891 4.891 4.137 0.754 RESID 208 (T): C 173.413 173.413 174.706 -1.293 RESID 208 (T): CA 57.953 57.953 63.066 -5.112 RESID 208 (T): CB 70.342 70.342 69.668 0.674 RESID 209 (P): HA 4.251 4.251 4.640 -0.389 RESID 209 (P): C 177.241 177.241 177.239 0.002 RESID 209 (P): CA 65.267 65.267 63.691 1.576 RESID 209 (P): CB 32.154 32.154 31.796 0.358 RESID 210 (E): N 115.808 115.808 120.848 -5.040 RESID 210 (E): HA 3.852 3.852 4.202 -0.350 RESID 210 (E): C 179.293 179.293 178.354 0.939 RESID 210 (E): CA 61.174 61.174 58.952 2.222 RESID 210 (E): CB 28.343 28.343 29.241 -0.898 RESID 211 (L): N 117.946 117.946 119.911 -1.965 RESID 211 (L): HA 3.848 3.848 4.116 -0.268 RESID 211 (L): C 178.109 178.109 179.020 -0.911 RESID 211 (L): CA 57.588 57.588 58.158 -0.570 RESID 211 (L): CB 41.805 41.805 41.471 0.334 RESID 212 (G): N 106.403 106.403 106.471 -0.068 RESID 212 (G): C 174.564 174.564 176.096 -1.532 RESID 212 (G): CA 48.868 48.868 47.168 1.700 RESID 213 (R): N 118.309 118.309 122.364 -4.055 RESID 213 (R): HA 2.890 2.890 4.175 -1.285 RESID 213 (R): C 179.327 179.327 178.409 0.918 RESID 213 (R): CA 59.772 59.772 59.055 0.717 RESID 213 (R): CB 29.460 29.460 30.228 -0.768 RESID 214 (W): N 118.741 118.741 120.508 -1.767 RESID 214 (W): HA 3.958 3.958 4.468 -0.510 RESID 214 (W): C 178.237 178.237 178.044 0.193 RESID 214 (W): CA 62.810 62.810 60.377 2.433 RESID 214 (W): CB 30.051 30.051 29.870 0.181 RESID 215 (L): N 117.952 117.952 121.227 -3.275 RESID 215 (L): HA 4.011 4.011 3.900 0.111 RESID 215 (L): C 178.146 178.146 178.155 -0.009 RESID 215 (L): CA 58.689 58.689 58.202 0.487 RESID 215 (L): CB 42.080 42.080 41.766 0.315 RESID 216 (Y): N 117.989 117.989 117.685 0.304 RESID 216 (Y): HA 3.802 3.802 3.974 -0.172 RESID 216 (Y): C 176.129 176.129 177.415 -1.286 RESID 216 (Y): CA 62.616 62.616 62.180 0.436 RESID 216 (Y): CB 40.457 40.457 37.568 2.889 RESID 217 (A): N 119.701 119.701 121.399 -1.698 RESID 217 (A): HA 3.903 3.903 3.864 0.039 RESID 217 (A): C 179.065 179.065 179.122 -0.057 RESID 217 (A): CA 55.265 55.265 54.321 0.944 RESID 217 (A): CB 20.303 20.303 17.592 2.711 RESID 218 (L): N 116.571 116.571 119.149 -2.578 RESID 218 (L): HA 4.018 4.018 3.839 0.179 RESID 218 (L): C 179.727 179.727 179.096 0.631 RESID 218 (L): CA 58.455 58.455 57.516 0.939 RESID 218 (L): CB 41.090 41.090 41.801 -0.711 RESID 219 (L): N 117.767 117.767 119.157 -1.390 RESID 219 (L): HA 4.033 4.033 4.072 -0.039 RESID 219 (L): C 179.957 179.957 179.113 0.844 RESID 219 (L): CA 58.289 58.289 57.800 0.489 RESID 219 (L): CB 41.198 41.198 41.148 0.050 RESID 220 (A): N 120.157 120.157 120.050 0.107 RESID 220 (A): HA 3.634 3.634 4.090 -0.456 RESID 220 (A): C 177.257 177.257 177.674 -0.417 RESID 220 (A): CA 54.629 54.629 54.132 0.497 RESID 220 (A): CB 17.526 17.526 18.014 -0.488 RESID 221 (C): N 112.095 112.095 115.034 -2.939 RESID 221 (C): HA 4.215 4.215 4.439 -0.224 RESID 221 (C): C 175.443 175.443 174.110 1.333 RESID 221 (C): CA 60.730 60.730 58.423 2.307 RESID 221 (C): CB 29.176 29.176 28.378 0.798 RESID 222 (L): N 123.837 123.837 123.070 0.767 RESID 222 (L): HA 4.443 4.443 4.431 0.012 RESID 222 (L): C 176.700 176.700 175.682 1.018 RESID 222 (L): CA 55.541 55.541 55.287 0.254 RESID 222 (L): CB 43.127 43.127 42.438 0.689 RESID 223 (E): N 127.156 127.156 122.631 4.525 RESID 223 (E): HA 4.287 4.287 4.612 -0.325 RESID 223 (E): C 175.048 175.048 175.552 -0.504 RESID 223 (E): CA 56.599 56.599 54.960 1.639 RESID 223 (E): CB 30.868 30.868 32.761 -1.893 RESID 224 (K): N 119.284 119.284 118.407 0.877 RESID 224 (K): HA 4.442 4.442 4.103 0.339 RESID 224 (K): C 175.151 175.151 174.150 1.001 RESID 224 (K): CA 54.211 54.211 56.584 -2.373 RESID 224 (K): CB 33.633 33.633 30.686 2.947 RESID 225 (P): HA 4.512 4.512 4.410 0.102 RESID 225 (P): C 175.713 175.713 176.660 -0.947 RESID 225 (P): CA 61.820 61.820 62.767 -0.947 RESID 225 (P): CB 34.313 34.313 31.973 2.340 RESID 226 (L): N 122.647 122.647 123.388 -0.741 RESID 226 (L): HA 4.365 4.365 4.440 -0.075 RESID 226 (L): C 178.558 178.558 177.387 1.171 RESID 226 (L): CA 55.079 55.079 53.676 1.403 RESID 226 (L): CB 42.583 42.583 41.586 0.997 RESID 227 (L): N 125.533 125.533 125.102 0.431 RESID 227 (L): HA 4.563 4.563 4.328 0.235 RESID 227 (L): C 176.406 176.406 176.666 -0.260 RESID 227 (L): CA 53.812 53.812 54.146 -0.334 RESID 227 (L): CB 40.202 40.202 41.447 -1.246 RESID 228 (P): HA 4.295 4.295 4.095 0.200 RESID 228 (P): C 179.449 179.449 178.903 0.546 RESID 228 (P): CA 66.350 66.350 65.997 0.353 RESID 228 (P): CB 31.957 31.957 31.906 0.051 RESID 229 (E): N 116.897 116.897 117.314 -0.417 RESID 229 (E): HA 4.121 4.121 4.140 -0.019 RESID 229 (E): C 178.771 178.771 178.300 0.471 RESID 229 (E): CA 59.886 59.886 59.409 0.477 RESID 229 (E): CB 28.516 28.516 29.326 -0.810 RESID 230 (A): N 121.490 121.490 122.966 -1.476 RESID 230 (A): HA 4.063 4.063 4.081 -0.018 RESID 230 (A): C 178.464 178.464 179.936 -1.472 RESID 230 (A): CA 54.786 54.786 55.149 -0.363 RESID 230 (A): CB 19.294 19.294 18.238 1.056 RESID 231 (H): N 118.035 118.035 117.198 0.837 RESID 231 (H): HA 4.003 4.003 4.382 -0.379 RESID 231 (H): C 176.548 176.548 178.023 -1.475 RESID 231 (H): CA 60.035 60.035 59.411 0.624 RESID 231 (H): CB 30.636 30.636 29.704 0.932 RESID 232 (S): N 111.430 111.430 116.325 -4.895 RESID 232 (S): HA 4.055 4.055 4.201 -0.146 RESID 232 (S): C 177.604 177.604 176.521 1.083 RESID 232 (S): CA 61.562 61.562 62.004 -0.442 RESID 232 (S): CB 62.659 62.659 62.807 -0.148 RESID 233 (L): N 121.487 121.487 121.213 0.274 RESID 233 (L): HA 4.124 4.124 4.021 0.103 RESID 233 (L): C 179.954 179.954 178.400 1.554 RESID 233 (L): CA 57.882 57.882 57.861 0.021 RESID 233 (L): CB 42.690 42.690 41.827 0.863 RESID 234 (I): N 113.730 113.730 115.600 -1.870 RESID 234 (I): HA 4.022 4.022 3.453 0.569 RESID 234 (I): C 177.628 177.628 177.647 -0.019 RESID 234 (I): CA 65.837 65.837 64.506 1.331 RESID 234 (I): CB 36.769 36.769 36.892 -0.123 RESID 235 (R): N 121.994 121.994 119.782 2.212 RESID 235 (R): HA 3.812 3.812 3.890 -0.078 RESID 235 (R): C 178.236 178.236 178.678 -0.442 RESID 235 (R): CA 60.358 60.358 59.747 0.611 RESID 236 (Q): N 119.391 119.391 117.582 1.809 RESID 236 (Q): HA 4.035 4.035 4.071 -0.036 RESID 236 (Q): C 178.759 178.759 178.955 -0.196 RESID 236 (Q): CA 58.802 58.802 58.782 0.020 RESID 236 (Q): CB 28.119 28.119 28.400 -0.281 RESID 237 (L): N 121.178 121.178 116.182 4.996 RESID 237 (L): HA 4.347 4.347 4.159 0.188 RESID 237 (L): C 179.032 179.032 178.485 0.547 RESID 237 (L): CA 58.030 58.030 57.654 0.376 RESID 237 (L): CB 42.065 42.065 40.548 1.517 RESID 238 (A): N 121.754 121.754 122.010 -0.256 RESID 238 (A): HA 3.951 3.951 3.868 0.083 RESID 238 (A): C 179.520 179.520 179.474 0.046 RESID 238 (A): CA 55.894 55.894 54.911 0.983 RESID 238 (A): CB 18.162 18.162 18.353 -0.191 RESID 239 (R): N 118.120 118.120 117.033 1.087 RESID 239 (R): HA 4.010 4.010 4.032 -0.022 RESID 239 (R): C 179.055 179.055 178.771 0.284 RESID 239 (R): CA 59.883 59.883 59.065 0.819 RESID 239 (R): CB 29.546 29.546 30.065 -0.519 RESID 240 (R): N 121.372 121.372 119.237 2.135 RESID 240 (R): C 178.491 178.491 178.249 0.242 RESID 240 (R): CA 57.808 57.808 59.060 -1.252 RESID 241 (C): N 116.184 116.184 117.502 -1.318 RESID 241 (C): HA 4.178 4.178 4.081 0.097 RESID 241 (C): C 176.551 176.551 176.443 0.108 RESID 241 (C): CA 64.845 64.845 61.887 2.958 RESID 241 (C): CB 27.364 27.364 26.535 0.830 RESID 242 (S): N 114.697 114.697 114.018 0.679 RESID 242 (S): HA 3.986 3.986 4.129 -0.143 RESID 242 (S): CA 62.000 62.000 62.378 -0.378 RESID 242 (S): CB 62.769 62.769 62.842 -0.073 RESID 243 (E): N 122.380 122.380 120.723 1.657 RESID 243 (E): HA 4.023 4.023 4.130 -0.107 RESID 243 (E): C 179.484 179.484 178.853 0.631 RESID 243 (E): CA 59.394 59.394 59.060 0.334 RESID 243 (E): CB 30.009 30.009 29.301 0.708 RESID 244 (V): N 118.336 118.336 119.774 -1.438 RESID 244 (V): HA 3.723 3.723 3.697 0.026 RESID 244 (V): C 178.304 178.304 178.140 0.164 RESID 244 (V): CA 65.967 65.967 66.388 -0.421 RESID 244 (V): CB 31.601 31.601 31.114 0.487 RESID 245 (R): N 120.212 120.212 118.990 1.222 RESID 245 (R): HA 3.728 3.728 3.990 -0.262 RESID 245 (R): C 177.255 177.255 178.521 -1.266 RESID 245 (R): CA 59.586 59.586 59.276 0.310 RESID 245 (R): CB 30.794 30.794 29.906 0.888 RESID 246 (L): N 116.383 116.383 117.815 -1.432 RESID 246 (L): HA 4.189 4.189 4.135 0.054 RESID 246 (L): C 178.279 178.279 178.334 -0.055 RESID 246 (L): CA 56.764 56.764 56.618 0.146 RESID 246 (L): CB 42.330 42.330 42.059 0.272 RESID 247 (L): N 117.433 117.433 116.948 0.485 RESID 247 (L): HA 4.339 4.339 4.239 0.100 RESID 247 (L): C 177.930 177.930 177.491 0.439 RESID 247 (L): CA 55.024 55.024 55.499 -0.475 RESID 247 (L): CB 42.254 42.254 42.470 -0.216 RESID 248 (V): N 118.009 118.009 118.512 -0.503 RESID 248 (V): HA 4.007 4.007 3.882 0.125 RESID 248 (V): C 176.093 176.093 176.317 -0.224 RESID 248 (V): CA 62.753 62.753 63.897 -1.144 RESID 248 (V): CB 32.142 32.142 32.256 -0.114 RESID 249 (D): N 123.889 123.889 123.259 0.630 RESID 249 (D): HA 4.639 4.639 4.604 0.035 RESID 249 (D): C 176.171 176.171 175.900 0.271 RESID 249 (D): CA 55.031 55.031 54.447 0.584 RESID 249 (D): CB 42.089 42.089 41.454 0.635 RESID 250 (S): N 113.509 113.509 115.190 -1.681 RESID 250 (S): HA 4.592 4.592 4.642 -0.050 RESID 250 (S): C 174.673 174.673 175.067 -0.394 RESID 250 (S): CA 57.626 57.626 57.364 0.262 RESID 250 (S): CB 64.536 64.536 64.110 0.426 RESID 251 (K): N 123.089 123.089 126.782 -3.693 RESID 251 (K): HA 4.065 4.065 3.997 0.068 RESID 251 (K): C 175.837 175.837 176.782 -0.945 RESID 251 (K): CA 57.490 57.490 58.570 -1.080 RESID 251 (K): CB 32.100 32.100 31.813 0.287 RESID 252 (D): N 117.431 117.431 119.244 -1.813 RESID 252 (D): HA 4.624 4.624 4.544 0.080 RESID 252 (D): C 175.468 175.468 176.841 -1.373 RESID 252 (D): CA 54.110 54.110 55.169 -1.059 RESID 252 (D): CB 41.098 41.098 41.935 -0.837 RESID 253 (D): N 122.247 122.247 119.938 2.309 RESID 253 (D): HA 4.452 4.452 4.235 0.217 RESID 253 (D): CA 55.120 55.120 56.812 -1.692 RESID 253 (D): CB 43.601 43.601 41.088 2.513 RESID 254 (E): N 126.031 126.031 116.510 9.521 RESID 254 (E): CA 58.628 58.628 57.052 1.576 RESID 254 (E): CB 29.695 29.695 30.517 -0.822 RESID 255 (R): N 119.113 119.113 118.740 0.373 RESID 255 (R): HA 4.187 4.187 4.669 -0.482 RESID 255 (R): C 177.334 177.334 177.843 -0.509 RESID 255 (R): CA 58.540 58.540 56.563 1.976 RESID 256 (V): N 116.595 116.595 122.123 -5.528 RESID 256 (V): HA 3.325 3.325 3.675 -0.350 RESID 256 (V): CA 69.497 69.497 68.679 0.818 RESID 256 (V): CB 29.501 29.501 29.248 0.253 RESID 257 (P): HA 3.578 3.578 4.153 -0.575 RESID 257 (P): C 177.704 177.704 178.472 -0.768 RESID 257 (P): CA 66.171 66.171 66.554 -0.383 RESID 257 (P): CB 31.669 31.669 30.717 0.952 RESID 258 (A): N 117.252 117.252 119.999 -2.747 RESID 258 (A): HA 3.950 3.950 4.131 -0.181 RESID 258 (A): C 179.046 179.046 180.232 -1.186 RESID 258 (A): CA 55.122 55.122 54.985 0.137 RESID 258 (A): CB 21.015 21.015 18.128 2.886 RESID 259 (L): N 117.741 117.741 119.174 -1.433 RESID 259 (L): HA 3.759 3.759 3.877 -0.118 RESID 259 (L): C 178.676 178.676 178.932 -0.256 RESID 259 (L): CA 58.027 58.027 57.612 0.415 RESID 259 (L): CB 41.256 41.256 41.744 -0.488 RESID 260 (N): N 116.085 116.085 117.592 -1.507 RESID 260 (N): HA 4.182 4.182 4.366 -0.184 RESID 260 (N): C 178.872 178.872 177.850 1.022 RESID 260 (N): CA 55.750 55.750 56.182 -0.432 RESID 260 (N): CB 37.615 37.615 38.760 -1.145 RESID 261 (L): N 122.547 122.547 119.794 2.753 RESID 261 (L): HA 4.163 4.163 4.179 -0.016 RESID 261 (L): C 176.074 176.074 178.537 -2.463 RESID 261 (L): CA 54.422 54.422 57.449 -3.027 RESID 261 (L): CB 41.084 41.084 41.079 0.005 RESID 262 (L): N 118.924 118.924 119.561 -0.637 RESID 262 (L): HA 3.913 3.913 4.099 -0.186 RESID 262 (L): C 178.947 178.947 179.164 -0.217 RESID 262 (L): CA 58.994 58.994 57.861 1.133 RESID 262 (L): CB 42.038 42.038 40.903 1.135 RESID 263 (I): N 117.776 117.776 118.793 -1.017 RESID 263 (I): HA 3.429 3.429 3.749 -0.320 RESID 263 (I): C 178.496 178.496 178.061 0.435 RESID 263 (I): CA 66.981 66.981 62.814 4.167 RESID 263 (I): CB 39.130 39.130 36.096 3.034 RESID 264 (C): N 121.278 121.278 119.107 2.171 RESID 264 (C): HA 4.395 4.395 4.160 0.235 RESID 264 (C): C 176.124 176.124 177.093 -0.969 RESID 264 (C): CA 61.571 61.571 63.194 -1.623 RESID 264 (C): CB 25.955 25.955 26.670 -0.715 RESID 265 (L): N 118.506 118.506 120.934 -2.428 RESID 265 (L): HA 3.963 3.963 3.893 0.070 RESID 265 (L): C 180.274 180.274 178.572 1.702 RESID 265 (L): CA 58.427 58.427 57.879 0.548 RESID 265 (L): CB 40.785 40.785 41.682 -0.897 RESID 266 (V): N 118.351 118.351 118.213 0.138 RESID 266 (V): HA 3.813 3.813 3.766 0.047 RESID 266 (V): CA 68.205 68.205 67.029 1.176 RESID 266 (V): CB 32.256 32.256 30.986 1.270 RESID 267 (S): N 112.360 112.360 114.532 -2.172 RESID 267 (S): HA 4.051 4.051 4.254 -0.203 RESID 267 (S): C 175.589 175.589 175.945 -0.356 RESID 267 (S): CA 60.618 60.618 61.284 -0.666 RESID 267 (S): CB 63.778 63.778 63.188 0.590 RESID 268 (R): N 116.867 116.867 119.981 -3.114 RESID 268 (R): HA 4.580 4.580 4.220 0.360 RESID 268 (R): C 177.681 177.681 178.699 -1.018 RESID 268 (R): CA 56.455 56.455 58.280 -1.825 RESID 268 (R): CB 31.050 31.050 30.546 0.504 RESID 269 (Y): N 119.113 119.113 121.091 -1.978 RESID 269 (Y): HA 4.297 4.297 4.043 0.254 RESID 269 (Y): C 175.992 175.992 176.938 -0.946 RESID 269 (Y): CA 61.927 61.927 61.385 0.542 RESID 269 (Y): CB 39.007 39.007 38.519 0.488 RESID 270 (F): N 113.253 113.253 115.228 -1.975 RESID 270 (F): HA 4.473 4.473 4.503 -0.030 RESID 270 (F): C 175.642 175.642 175.612 0.030 RESID 270 (F): CA 59.203 59.203 60.025 -0.822 RESID 270 (F): CB 38.372 38.372 39.369 -0.997 RESID 271 (D): N 112.615 112.615 116.142 -3.527 RESID 271 (D): HA 4.346 4.346 4.297 0.049 RESID 271 (D): C 175.421 175.421 175.465 -0.044 RESID 271 (D): CA 56.329 56.329 55.494 0.835 RESID 271 (D): CB 39.489 39.489 39.830 -0.341 RESID 272 (Q): N 118.604 118.604 119.046 -0.442 RESID 272 (Q): HA 4.756 4.756 4.383 0.373 RESID 272 (Q): C 176.580 176.580 176.787 -0.207 RESID 272 (Q): CA 52.056 52.056 55.759 -3.703 RESID 272 (Q): CB 26.224 26.224 27.310 -1.086 RESID 273 (R): N 120.769 120.769 121.642 -0.873 RESID 273 (R): HA 3.877 3.877 4.162 -0.285 RESID 273 (R): C 177.294 177.294 176.912 0.382 RESID 273 (R): CA 59.150 59.150 56.887 2.263 RESID 273 (R): CB 30.249 30.249 29.708 0.541 RESID 274 (D): N 116.531 116.531 116.867 -0.336 RESID 274 (D): HA 4.394 4.394 4.480 -0.086 RESID 274 (D): C 176.287 176.287 177.116 -0.829 RESID 274 (D): CA 55.013 55.013 56.529 -1.516 RESID 274 (D): CB 38.743 38.743 40.234 -1.491 RESID 275 (L): N 119.449 119.449 118.382 1.067 RESID 275 (L): HA 4.422 4.422 4.440 -0.018 RESID 275 (L): C 175.775 175.775 175.691 0.084 RESID 275 (L): CA 53.986 53.986 53.989 -0.003 RESID 275 (L): CB 41.189 41.189 43.924 -2.735 RESID 276 (A): N 120.138 120.138 122.575 -2.437 RESID 276 (A): HA 4.193 4.193 4.051 0.142 RESID 276 (A): C 178.151 178.151 177.239 0.912 RESID 276 (A): CA 52.193 52.193 53.261 -1.068 RESID 276 (A): CB 19.789 19.789 18.159 1.630 RESID 277 (D): N 120.481 120.481 126.032 -5.551 RESID 277 (D): HA 4.675 4.675 4.538 0.137 RESID 277 (D): C 175.832 175.832 177.155 -1.323 RESID 277 (D): CA 54.497 54.497 55.683 -1.186 RESID 277 (D): CB 41.128 41.128 41.417 -0.289 RESID 278 (E): N 125.411 125.411 120.091 5.320 RESID 278 (E): HA 4.724 4.724 4.478 0.246 RESID 278 (E): C 174.468 174.468 175.896 -1.428 RESID 278 (E): CA 53.412 53.412 55.324 -1.912 RESID 278 (E): CB 30.265 30.265 29.837 0.428 RESID 279 (P): HA 4.401 4.401 4.459 -0.058 RESID 279 (P): C 176.774 176.774 176.607 0.167 RESID 279 (P): CA 63.222 63.222 63.577 -0.355 RESID 279 (P): CB 32.237 32.237 32.684 -0.447 RESID 280 (S): N 115.767 115.767 112.319 3.448 RESID 280 (S): HA 4.400 4.400 4.611 -0.211 RESID 280 (S): C 174.367 174.367 174.063 0.304 RESID 280 (S): CA 58.311 58.311 57.638 0.673 RESID 280 (S): CB 63.731 63.731 63.221 0.510 RESID 281 (L): N 123.948 123.948 117.763 6.185 RESID 281 (L): HA 4.376 4.376 4.009 0.367 RESID 281 (L): C 176.913 176.913 176.707 0.206 RESID 281 (L): CA 55.022 55.022 55.545 -0.523 RESID 281 (L): CB 42.499 42.499 40.223 2.276 RESID 282 (E): N 121.552 121.552 118.211 3.341 RESID 282 (E): HA 4.247 4.247 3.860 0.387 RESID 282 (E): C 174.914 174.914 176.257 -1.343 RESID 282 (E): CA 56.369 56.369 56.795 -0.426 RESID 282 (E): CB 30.657 30.657 28.930 1.727 N HA C CA CB H RESID 97 (S): 2.294 0.065 -0.771 -5.425 2.169 ----- RESID 98 (P): ----- 0.296 -0.581 -1.397 0.743 ----- RESID 99 (T): 3.558 0.366 0.075 -2.501 2.837 ----- RESID 100 (L): 1.886 0.129 0.982 -0.174 -0.162 ----- RESID 101 (Q): 0.324 0.023 -0.517 0.762 0.394 ----- RESID 102 (W): 0.347 -0.327 -0.043 2.194 -0.074 ----- RESID 103 (Q): -0.779 -0.029 -0.450 1.072 -0.593 ----- RESID 104 (Q): -1.249 -0.093 1.060 0.106 -0.329 ----- RESID 105 (Q): 3.086 0.196 0.487 -0.184 -0.204 ----- RESID 106 (Q): -1.443 -0.101 2.301 -1.538 -2.716 ----- RESID 107 (V): 1.707 -0.257 -0.794 1.442 0.260 ----- RESID 108 (A): 2.128 0.283 1.306 0.156 -0.415 ----- RESID 109 (Q): -0.705 -0.007 0.600 0.120 -0.326 ----- RESID 110 (F): 0.431 0.216 -0.424 -0.908 0.774 ----- RESID 111 (S): -0.252 -0.524 0.364 0.294 -0.283 ----- RESID 112 (T): -0.708 -0.222 -0.746 0.339 -0.369 ----- RESID 113 (V): 4.254 -0.287 0.347 0.888 0.821 ----- RESID 114 (R): 0.493 -0.337 0.794 0.984 1.085 ----- RESID 115 (Q): 1.302 0.018 0.722 0.792 0.529 ----- RESID 116 (N): 1.279 0.099 0.664 0.635 -0.495 ----- RESID 117 (V): 4.238 -0.018 1.115 1.005 0.029 ----- RESID 118 (N): -1.831 0.107 1.076 0.315 0.511 ----- RESID 119 (K): 0.133 0.115 -0.480 -0.350 0.507 ----- RESID 120 (H): -1.665 0.493 -1.425 -0.527 1.695 ----- RESID 121 (R): 0.874 0.074 -0.320 0.775 0.162 ----- RESID 122 (S): -0.638 -0.117 0.779 0.252 -0.655 ----- RESID 123 (H): 1.739 -0.269 0.684 0.644 -0.532 ----- RESID 124 (W): -0.852 0.312 0.040 1.474 0.412 ----- RESID 125 (K): -2.776 0.040 -1.084 0.225 0.128 ----- RESID 126 (S): -1.285 -0.038 0.081 -0.622 0.519 ----- RESID 127 (Q): 2.319 -0.411 1.395 -0.497 -3.374 ----- RESID 128 (Q): 4.834 -0.534 -0.328 2.404 -1.105 ----- RESID 129 (L): 9.443 -0.008 1.710 -0.813 3.094 ----- RESID 130 (D): 5.176 -0.330 0.170 0.765 -0.957 ----- RESID 131 (S): 2.082 0.038 -0.296 -1.280 -0.428 ----- RESID 132 (N): 4.118 0.511 2.360 0.939 -1.054 ----- RESID 133 (V): 1.466 -0.495 0.530 2.243 -1.671 ----- RESID 134 (T): -2.132 -0.264 0.361 -0.956 -0.129 ----- RESID 135 (M): 0.054 -1.219 -0.156 0.980 -0.137 ----- RESID 136 (P): ----- 0.211 0.172 -1.054 -0.842 ----- RESID 137 (K): -2.207 0.471 2.213 -0.011 -0.404 ----- RESID 138 (S): 3.896 -0.192 -0.891 2.754 -0.208 ----- RESID 139 (E): 0.217 0.190 -0.163 0.362 -0.545 ----- RESID 140 (D): 2.664 -0.205 -1.831 -1.518 -1.612 ----- RESID 141 (E): 6.417 -1.782 -0.416 -1.441 -0.116 ----- RESID 142 (E): -2.813 -0.072 0.400 -0.086 0.069 ----- RESID 143 (G): 1.739 ----- 1.747 1.107 ----- ----- RESID 144 (W): -0.776 -0.293 0.291 2.823 0.756 ----- RESID 145 (K): 1.361 -0.453 -1.150 1.117 0.323 ----- RESID 146 (K): -2.077 -0.254 0.946 0.675 0.482 ----- RESID 147 (F): 1.113 -0.106 -1.764 0.903 0.976 ----- RESID 148 (C): -3.519 0.025 -1.570 -1.437 0.326 ----- RESID 149 (L): -4.345 0.040 0.381 -0.253 1.038 ----- RESID 150 (G): -1.667 ----- -2.739 -2.080 ----- ----- RESID 151 (E): -1.360 ----- ----- ----- ----- ----- RESID 152 (K): ----- -0.024 -0.330 0.259 0.318 ----- RESID 153 (L): 0.289 0.397 0.269 -1.209 0.547 ----- RESID 154 (C): 1.743 0.439 -1.593 0.057 0.303 ----- RESID 155 (A): 2.416 0.324 -0.132 -1.431 0.634 ----- RESID 156 (D): 5.175 0.008 0.120 0.180 -1.890 ----- RESID 157 (G): 0.551 ----- -0.126 -0.046 ----- ----- RESID 158 (A): 1.801 0.369 -0.505 0.117 1.323 ----- RESID 159 (V): -2.420 0.479 -0.866 -2.460 1.078 ----- RESID 160 (G): 7.408 ----- -1.467 -0.820 ----- ----- RESID 161 (P): ----- -0.008 0.799 0.765 1.984 ----- RESID 162 (A): 1.883 0.350 0.436 -0.539 2.075 ----- RESID 163 (T): -0.862 0.224 -0.621 -0.611 0.860 ----- RESID 164 (N): 1.165 0.062 -0.009 -0.169 0.933 ----- RESID 165 (E): 3.815 0.018 0.624 0.593 1.071 ----- RESID 166 (S): 1.885 0.389 -1.318 -1.459 0.627 ----- RESID 167 (P): ----- 0.157 -0.022 -0.289 0.000 ----- RESID 168 (G): 2.126 ----- 0.623 0.072 ----- ----- RESID 169 (I): -0.750 -0.299 0.081 0.973 -2.119 ----- RESID 170 (D): 0.179 -0.433 -0.026 -0.155 -1.057 ----- RESID 171 (Y): -1.759 0.007 -0.618 -2.571 -1.145 ----- RESID 172 (V): 1.369 -0.002 ----- -0.533 0.611 ----- RESID 173 (Q): 2.954 -0.229 ----- 2.051 1.160 ----- RESID 174 (I): -4.786 0.207 -0.639 0.505 -0.194 ----- RESID 175 (G): 3.747 ----- -1.283 -1.660 ----- ----- RESID 176 (F): 0.750 -0.691 2.836 ----- 0.480 ----- RESID 178 (P): ----- ----- -1.919 -1.649 -6.467 ----- RESID 179 (L): 3.233 -0.742 0.558 0.472 -5.018 ----- RESID 180 (L): 8.541 -0.331 ----- 1.014 -1.061 ----- RESID 181 (S): ----- ----- -1.451 0.072 0.551 ----- RESID 182 (I): -1.899 0.315 -0.042 0.227 1.613 ----- RESID 183 (V): -8.330 0.621 1.932 -0.309 0.544 ----- RESID 184 (S): 0.744 -0.035 -1.753 0.828 0.280 ----- RESID 185 (R): -2.379 -0.172 -0.809 -0.015 1.359 ----- RESID 186 (M): -1.529 0.148 0.776 -0.064 0.848 ----- RESID 187 (N): 1.603 0.074 -1.627 -1.913 -1.890 ----- RESID 188 (Q): -4.544 -0.152 1.280 0.083 -0.256 ----- RESID 189 (A): 2.052 -0.013 0.932 0.828 -0.559 ----- RESID 190 (T): 2.116 -0.118 -1.544 1.475 -0.207 ----- RESID 191 (V): 1.775 -0.477 -0.073 1.825 0.406 ----- RESID 192 (T): -2.496 -0.522 -1.539 0.424 -0.150 ----- RESID 193 (S): 0.927 -0.526 -3.350 1.095 5.504 ----- RESID 194 (V): -2.879 -0.916 0.941 1.257 -1.435 ----- RESID 195 (L): 0.463 -0.103 0.740 1.187 -0.016 ----- RESID 196 (E): 3.721 0.396 -0.569 0.837 -1.023 ----- RESID 197 (Y): -0.548 0.140 2.159 -2.981 -1.851 ----- RESID 198 (L): -0.293 0.460 0.420 -0.100 0.202 ----- RESID 199 (S): 3.450 0.273 1.264 1.705 -0.197 ----- RESID 200 (N): 2.877 0.765 2.888 0.811 -0.905 ----- RESID 201 (W): 1.753 0.190 1.662 3.153 -0.261 ----- RESID 202 (F): 2.713 0.631 1.686 -4.604 -2.428 ----- RESID 203 (G): -0.610 ----- 0.208 2.493 ----- ----- RESID 204 (E): -4.218 0.457 -1.429 -3.124 2.119 ----- RESID 205 (R): 4.972 0.379 -1.448 -4.594 2.844 ----- RESID 206 (D): -4.670 0.512 -0.271 -1.408 0.935 ----- RESID 207 (F): 4.678 -0.607 0.024 3.822 3.269 ----- RESID 208 (T): -3.416 0.754 -1.293 -5.112 0.674 ----- RESID 209 (P): ----- -0.389 0.002 1.576 0.358 ----- RESID 210 (E): -5.040 -0.350 0.939 2.222 -0.898 ----- RESID 211 (L): -1.965 -0.268 -0.911 -0.570 0.334 ----- RESID 212 (G): -0.068 ----- -1.532 1.700 ----- ----- RESID 213 (R): -4.055 -1.285 0.918 0.717 -0.768 ----- RESID 214 (W): -1.767 -0.510 0.193 2.433 0.181 ----- RESID 215 (L): -3.275 0.111 -0.009 0.487 0.315 ----- RESID 216 (Y): 0.304 -0.172 -1.286 0.436 2.889 ----- RESID 217 (A): -1.698 0.039 -0.057 0.944 2.711 ----- RESID 218 (L): -2.578 0.179 0.631 0.939 -0.711 ----- RESID 219 (L): -1.390 -0.039 0.844 0.489 0.050 ----- RESID 220 (A): 0.107 -0.456 -0.417 0.497 -0.488 ----- RESID 221 (C): -2.939 -0.224 1.333 2.307 0.798 ----- RESID 222 (L): 0.767 0.012 1.018 0.254 0.689 ----- RESID 223 (E): 4.525 -0.325 -0.504 1.639 -1.893 ----- RESID 224 (K): 0.877 0.339 1.001 -2.373 2.947 ----- RESID 225 (P): ----- 0.102 -0.947 -0.947 2.340 ----- RESID 226 (L): -0.741 -0.075 1.171 1.403 0.997 ----- RESID 227 (L): 0.431 0.235 -0.260 -0.334 -1.246 ----- RESID 228 (P): ----- 0.200 0.546 0.353 0.051 ----- RESID 229 (E): -0.417 -0.019 0.471 0.477 -0.810 ----- RESID 230 (A): -1.476 -0.018 -1.472 -0.363 1.056 ----- RESID 231 (H): 0.837 -0.379 -1.475 0.624 0.932 ----- RESID 232 (S): -4.895 -0.146 1.083 -0.442 -0.148 ----- RESID 233 (L): 0.274 0.103 1.554 0.021 0.863 ----- RESID 234 (I): -1.870 0.569 -0.019 1.331 -0.123 ----- RESID 235 (R): 2.212 -0.078 -0.442 0.611 ----- ----- RESID 236 (Q): 1.809 -0.036 -0.196 0.020 -0.281 ----- RESID 237 (L): 4.996 0.188 0.547 0.376 1.517 ----- RESID 238 (A): -0.256 0.083 0.046 0.983 -0.191 ----- RESID 239 (R): 1.087 -0.022 0.284 0.819 -0.519 ----- RESID 240 (R): 2.135 ----- 0.242 -1.252 ----- ----- RESID 241 (C): -1.318 0.097 0.108 2.958 0.830 ----- RESID 242 (S): 0.679 -0.143 ----- -0.378 -0.073 ----- RESID 243 (E): 1.657 -0.107 0.631 0.334 0.708 ----- RESID 244 (V): -1.438 0.026 0.164 -0.421 0.487 ----- RESID 245 (R): 1.222 -0.262 -1.266 0.310 0.888 ----- RESID 246 (L): -1.432 0.054 -0.055 0.146 0.272 ----- RESID 247 (L): 0.485 0.100 0.439 -0.475 -0.216 ----- RESID 248 (V): -0.503 0.125 -0.224 -1.144 -0.114 ----- RESID 249 (D): 0.630 0.035 0.271 0.584 0.635 ----- RESID 250 (S): -1.681 -0.050 -0.394 0.262 0.426 ----- RESID 251 (K): -3.693 0.068 -0.945 -1.080 0.287 ----- RESID 252 (D): -1.813 0.080 -1.373 -1.059 -0.837 ----- RESID 253 (D): 2.309 0.217 ----- -1.692 2.513 ----- RESID 254 (E): 9.521 ----- ----- 1.576 -0.822 ----- RESID 255 (R): 0.373 -0.482 -0.509 1.976 ----- ----- RESID 256 (V): -5.528 -0.350 ----- 0.818 0.253 ----- RESID 257 (P): ----- -0.575 -0.768 -0.383 0.952 ----- RESID 258 (A): -2.747 -0.181 -1.186 0.137 2.886 ----- RESID 259 (L): -1.433 -0.118 -0.256 0.415 -0.488 ----- RESID 260 (N): -1.507 -0.184 1.022 -0.432 -1.145 ----- RESID 261 (L): 2.753 -0.016 -2.463 -3.027 0.005 ----- RESID 262 (L): -0.637 -0.186 -0.217 1.133 1.135 ----- RESID 263 (I): -1.017 -0.320 0.435 4.167 3.034 ----- RESID 264 (C): 2.171 0.235 -0.969 -1.623 -0.715 ----- RESID 265 (L): -2.428 0.070 1.702 0.548 -0.897 ----- RESID 266 (V): 0.138 0.047 ----- 1.176 1.270 ----- RESID 267 (S): -2.172 -0.203 -0.356 -0.666 0.590 ----- RESID 268 (R): -3.114 0.360 -1.018 -1.825 0.504 ----- RESID 269 (Y): -1.978 0.254 -0.946 0.542 0.488 ----- RESID 270 (F): -1.975 -0.030 0.030 -0.822 -0.997 ----- RESID 271 (D): -3.527 0.049 -0.044 0.835 -0.341 ----- RESID 272 (Q): -0.442 0.373 -0.207 -3.703 -1.086 ----- RESID 273 (R): -0.873 -0.285 0.382 2.263 0.541 ----- RESID 274 (D): -0.336 -0.086 -0.829 -1.516 -1.491 ----- RESID 275 (L): 1.067 -0.018 0.084 -0.003 -2.735 ----- RESID 276 (A): -2.437 0.142 0.912 -1.068 1.630 ----- RESID 277 (D): -5.551 0.137 -1.323 -1.186 -0.289 ----- RESID 278 (E): 5.320 0.246 -1.428 -1.912 0.428 ----- RESID 279 (P): ----- -0.058 0.167 -0.355 -0.447 ----- RESID 280 (S): 3.448 -0.211 0.304 0.673 0.510 ----- RESID 281 (L): 6.185 0.367 0.206 -0.523 2.276 ----- RESID 282 (E): 3.341 0.387 -1.343 -0.426 1.727 ----- DATA CS_STAT_INFO N RMS: 2.908 ppm Count: 173 Average Difference: -0.324 +/- 2.899 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 181 Average Difference: 0.013 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 1.055 ppm Count: 177 Average Difference: 0.042 +/- 1.057 ppm DATA CS_STAT_INFO CA RMS: 1.517 ppm Count: 184 Average Difference: -0.026 +/- 1.521 ppm DATA CS_STAT_INFO CB RMS: 1.404 ppm Count: 174 Average Difference: -0.168 +/- 1.398 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 96 (Y): HA 4.500 4.500 4.459 0.041 RESID 96 (Y): C 175.185 175.185 175.106 0.079 RESID 96 (Y): CA 57.577 57.577 58.877 -1.300 RESID 96 (Y): CB 38.975 38.975 39.018 -0.043 RESID 97 (S): N 117.165 117.165 119.772 -2.607 RESID 97 (S): HA 4.445 4.445 4.338 0.107 RESID 97 (S): C 172.747 172.747 173.253 -0.506 RESID 97 (S): CA 56.428 56.428 58.282 -1.854 RESID 97 (S): CB 63.554 63.554 62.854 0.700 RESID 98 (P): HA 4.608 4.608 4.583 0.025 RESID 98 (P): C 177.281 177.281 178.192 -0.911 RESID 98 (P): CA 62.243 62.243 64.486 -2.243 RESID 98 (P): CB 32.637 32.637 31.577 1.060 RESID 99 (T): N 113.440 113.440 115.335 -1.895 RESID 99 (T): HA 4.243 4.243 4.369 -0.126 RESID 99 (T): C 175.850 175.850 176.250 -0.400 RESID 99 (T): CA 61.853 61.853 65.508 -3.655 RESID 99 (T): CB 70.651 70.651 68.588 2.063 RESID 100 (L): N 122.812 122.812 120.804 2.008 RESID 100 (L): HA 4.096 4.096 4.112 -0.016 RESID 100 (L): C 179.152 179.152 179.349 -0.197 RESID 100 (L): CA 58.127 58.127 57.674 0.453 RESID 100 (L): CB 41.270 41.270 40.695 0.575 RESID 101 (Q): N 117.908 117.908 118.592 -0.684 RESID 101 (Q): HA 4.126 4.126 4.221 -0.095 RESID 101 (Q): C 178.219 178.219 178.852 -0.633 RESID 101 (Q): CA 59.803 59.803 58.895 0.908 RESID 101 (Q): CB 28.137 28.137 28.698 -0.561 RESID 102 (W): N 121.784 121.784 117.860 3.924 RESID 102 (W): HA 4.155 4.155 4.405 -0.250 RESID 102 (W): C 178.685 178.685 178.655 0.030 RESID 102 (W): CA 62.579 62.579 58.598 3.981 RESID 102 (W): CB 29.029 29.029 28.089 0.940 RESID 103 (Q): N 117.024 117.024 120.487 -3.463 RESID 103 (Q): HA 3.980 3.980 3.194 0.786 RESID 103 (Q): C 178.050 178.050 178.760 -0.710 RESID 103 (Q): CA 60.048 60.048 58.222 1.826 RESID 103 (Q): CB 27.808 27.808 28.001 -0.193 RESID 104 (Q): N 117.440 117.440 118.667 -1.227 RESID 104 (Q): HA 3.918 3.918 3.895 0.023 RESID 104 (Q): C 179.675 179.675 177.842 1.833 RESID 104 (Q): CA 59.003 59.003 58.918 0.085 RESID 104 (Q): CB 28.017 28.017 28.318 -0.301 RESID 105 (Q): N 120.643 120.643 118.678 1.965 RESID 105 (Q): HA 4.048 4.048 3.851 0.197 RESID 105 (Q): C 178.973 178.973 178.426 0.547 RESID 105 (Q): CA 58.756 58.756 58.743 0.013 RESID 105 (Q): CB 27.881 27.881 27.811 0.071 RESID 106 (Q): N 117.528 117.528 119.249 -1.721 RESID 106 (Q): HA 3.899 3.899 4.074 -0.175 RESID 106 (Q): C 180.383 180.383 178.859 1.524 RESID 106 (Q): CA 57.248 57.248 58.443 -1.195 RESID 106 (Q): CB 25.974 25.974 28.069 -2.095 RESID 107 (V): N 122.091 122.091 120.471 1.620 RESID 107 (V): HA 3.510 3.510 3.681 -0.171 RESID 107 (V): C 177.335 177.335 177.376 -0.041 RESID 107 (V): CA 67.461 67.461 65.293 2.168 RESID 107 (V): CB 31.668 31.668 31.579 0.089 RESID 108 (A): N 123.158 123.158 121.093 2.065 RESID 108 (A): HA 4.214 4.214 3.922 0.292 RESID 108 (A): C 181.095 181.095 179.491 1.604 RESID 108 (A): CA 55.399 55.399 55.356 0.042 RESID 108 (A): CB 17.894 17.894 18.006 -0.112 RESID 109 (Q): N 117.356 117.356 118.158 -0.802 RESID 109 (Q): HA 4.130 4.130 4.098 0.032 RESID 109 (Q): C 178.527 178.527 178.043 0.484 RESID 109 (Q): CA 58.554 58.554 58.425 0.129 RESID 109 (Q): CB 28.292 28.292 28.331 -0.039 RESID 110 (F): N 121.228 121.228 120.624 0.604 RESID 110 (F): HA 4.414 4.414 4.111 0.303 RESID 110 (F): C 177.032 177.032 177.312 -0.280 RESID 110 (F): CA 60.296 60.296 61.504 -1.208 RESID 110 (F): CB 39.876 39.876 39.028 0.848 RESID 111 (S): N 113.322 113.322 113.411 -0.089 RESID 111 (S): HA 3.831 3.831 4.139 -0.308 RESID 111 (S): C 177.382 177.382 176.962 0.420 RESID 111 (S): CA 62.141 62.141 61.625 0.516 RESID 111 (S): CB 62.815 62.815 63.110 -0.295 RESID 112 (T): N 118.330 118.330 119.473 -1.143 RESID 112 (T): HA 3.919 3.919 4.071 -0.152 RESID 112 (T): C 176.028 176.028 176.427 -0.399 RESID 112 (T): CA 66.668 66.668 66.298 0.370 RESID 112 (T): CB 68.590 68.590 68.839 -0.249 RESID 113 (V): N 124.537 124.537 120.983 3.554 RESID 113 (V): HA 3.634 3.634 3.757 -0.123 RESID 113 (V): C 178.449 178.449 177.856 0.593 RESID 113 (V): CA 67.193 67.193 66.116 1.077 RESID 113 (V): CB 31.856 31.856 31.162 0.694 RESID 114 (R): N 118.481 118.481 118.223 0.258 RESID 114 (R): HA 3.533 3.533 3.797 -0.264 RESID 114 (R): C 179.350 179.350 178.803 0.547 RESID 114 (R): CA 60.002 60.002 59.557 0.445 RESID 114 (R): CB 30.391 30.391 29.693 0.698 RESID 115 (Q): N 119.179 119.179 117.770 1.409 RESID 115 (Q): HA 4.089 4.089 4.049 0.040 RESID 115 (Q): C 178.700 178.700 178.078 0.622 RESID 115 (Q): CA 58.828 58.828 58.522 0.306 RESID 115 (Q): CB 28.230 28.230 28.339 -0.109 RESID 116 (N): N 120.054 120.054 118.770 1.284 RESID 116 (N): HA 4.334 4.334 4.376 -0.042 RESID 116 (N): C 178.100 178.100 177.486 0.614 RESID 116 (N): CA 56.052 56.052 55.638 0.414 RESID 116 (N): CB 37.526 37.526 38.339 -0.813 RESID 117 (V): N 122.251 122.251 117.762 4.489 RESID 117 (V): HA 3.699 3.699 3.637 0.062 RESID 117 (V): C 178.103 178.103 176.243 1.860 RESID 117 (V): CA 66.907 66.907 65.744 1.163 RESID 117 (V): CB 31.575 31.575 31.804 -0.229 RESID 118 (N): N 116.050 116.050 117.134 -1.084 RESID 118 (N): HA 4.434 4.434 4.627 -0.193 RESID 118 (N): C 178.086 178.086 177.905 0.181 RESID 118 (N): CA 56.501 56.501 55.684 0.818 RESID 118 (N): CB 38.954 38.954 38.518 0.436 RESID 119 (K): N 119.425 119.425 120.376 -0.951 RESID 119 (K): HA 4.043 4.043 4.098 -0.055 RESID 119 (K): C 178.586 178.586 178.686 -0.100 RESID 119 (K): CA 59.138 59.138 59.757 -0.619 RESID 119 (K): CB 32.884 32.884 32.479 0.405 RESID 120 (H): N 114.200 114.200 116.673 -2.473 RESID 120 (H): HA 5.122 5.122 4.825 0.297 RESID 120 (H): C 175.955 175.955 177.238 -1.283 RESID 120 (H): CA 56.461 56.461 57.693 -1.232 RESID 120 (H): CB 31.124 31.124 29.304 1.820 RESID 121 (R): N 122.648 122.648 121.335 1.313 RESID 121 (R): HA 4.262 4.262 4.120 0.142 RESID 121 (R): C 177.934 177.934 178.163 -0.229 RESID 121 (R): CA 61.263 61.263 60.247 1.016 RESID 121 (R): CB 30.398 30.398 30.239 0.159 RESID 122 (S): N 112.283 112.283 113.531 -1.248 RESID 122 (S): HA 4.101 4.101 4.223 -0.122 RESID 122 (S): C 176.528 176.528 176.253 0.275 RESID 122 (S): CA 61.974 61.974 61.585 0.389 RESID 122 (S): CB 62.389 62.389 63.020 -0.631 RESID 123 (H): N 121.322 121.322 120.884 0.438 RESID 123 (H): HA 4.086 4.086 4.203 -0.117 RESID 123 (H): C 177.890 177.890 177.114 0.776 RESID 123 (H): CA 59.262 59.262 58.993 0.269 RESID 123 (H): CB 29.235 29.235 29.522 -0.287 RESID 124 (W): N 120.217 120.217 120.299 -0.082 RESID 124 (W): HA 4.188 4.188 3.811 0.377 RESID 124 (W): C 178.275 178.275 178.476 -0.201 RESID 124 (W): CA 60.368 60.368 59.199 1.169 RESID 124 (W): CB 29.688 29.688 29.199 0.489 RESID 125 (K): N 117.737 117.737 117.825 -0.088 RESID 125 (K): HA 4.085 4.085 4.056 0.029 RESID 125 (K): C 176.317 176.317 177.169 -0.852 RESID 125 (K): CA 58.549 58.549 58.843 -0.294 RESID 125 (K): CB 32.244 32.244 32.154 0.090 RESID 126 (S): N 111.437 111.437 113.597 -2.160 RESID 126 (S): HA 4.404 4.404 4.481 -0.077 RESID 126 (S): C 174.663 174.663 174.268 0.395 RESID 126 (S): CA 58.816 58.816 58.649 0.167 RESID 126 (S): CB 64.064 64.064 63.129 0.935 RESID 127 (Q): N 121.065 121.065 119.970 1.095 RESID 127 (Q): HA 4.143 4.143 4.687 -0.544 RESID 127 (Q): C 175.675 175.675 174.704 0.971 RESID 127 (Q): CA 54.598 54.598 54.627 -0.029 RESID 127 (Q): CB 29.016 29.016 30.454 -1.438 RESID 128 (Q): N 122.790 122.790 118.526 4.264 RESID 128 (Q): HA 4.168 4.168 4.377 -0.209 RESID 128 (Q): C 176.252 176.252 175.902 0.350 RESID 128 (Q): CA 56.279 56.279 54.822 1.457 RESID 128 (Q): CB 29.123 29.123 29.119 0.004 RESID 129 (L): N 125.901 125.901 122.011 3.890 RESID 129 (L): HA 4.393 4.393 3.928 0.465 RESID 129 (L): C 177.327 177.327 176.111 1.216 RESID 129 (L): CA 54.367 54.367 56.321 -1.954 RESID 129 (L): CB 43.272 43.272 40.224 3.048 RESID 130 (D): N 123.337 123.337 120.649 2.688 RESID 130 (D): HA 4.527 4.527 4.445 0.082 RESID 130 (D): C 177.425 177.425 176.074 1.351 RESID 130 (D): CA 55.088 55.088 54.707 0.381 RESID 130 (D): CB 41.968 41.968 42.937 -0.969 RESID 131 (S): N 117.891 117.891 116.392 1.499 RESID 131 (S): HA 4.202 4.202 3.623 0.579 RESID 131 (S): C 174.632 174.632 174.098 0.534 RESID 131 (S): CA 60.465 60.465 61.223 -0.758 RESID 131 (S): CB 63.170 63.170 63.628 -0.458 RESID 132 (N): N 118.046 118.046 112.188 5.858 RESID 132 (N): HA 4.672 4.672 4.747 -0.075 RESID 132 (N): C 174.753 174.753 174.290 0.463 RESID 132 (N): CA 53.673 53.673 53.105 0.568 RESID 132 (N): CB 38.334 38.334 40.718 -2.384 RESID 133 (V): N 121.404 121.404 117.133 4.271 RESID 133 (V): HA 3.787 3.787 3.430 0.357 RESID 133 (V): C 174.893 174.893 174.955 -0.062 RESID 133 (V): CA 62.549 62.549 63.138 -0.589 RESID 133 (V): CB 31.879 31.879 30.404 1.474 RESID 134 (T): N 123.751 123.751 117.749 6.002 RESID 134 (T): HA 4.231 4.231 4.479 -0.248 RESID 134 (T): C 173.798 173.798 173.448 0.350 RESID 134 (T): CA 60.795 60.795 62.303 -1.508 RESID 134 (T): CB 69.548 69.548 70.028 -0.480 RESID 135 (M): N 126.730 126.730 124.175 2.555 RESID 135 (M): HA 3.330 3.330 4.043 -0.713 RESID 135 (M): C 172.995 172.995 173.028 -0.033 RESID 135 (M): CA 53.714 53.714 51.911 1.803 RESID 135 (M): CB 32.175 32.175 34.396 -2.221 RESID 136 (P): HA 4.071 4.071 3.947 0.124 RESID 136 (P): C 175.496 175.496 175.006 0.490 RESID 136 (P): CA 61.536 61.536 62.842 -1.306 RESID 136 (P): CB 30.477 30.477 31.530 -1.053 RESID 137 (K): N 120.647 120.647 124.607 -3.960 RESID 137 (K): HA 4.252 4.252 3.737 0.515 RESID 137 (K): C 179.964 179.964 178.072 1.892 RESID 137 (K): CA 56.651 56.651 56.993 -0.342 RESID 137 (K): CB 32.293 32.293 33.236 -0.943 RESID 138 (S): N 118.929 118.929 116.762 2.167 RESID 138 (S): HA 4.170 4.170 4.326 -0.156 RESID 138 (S): C 175.171 175.171 175.353 -0.182 RESID 138 (S): CA 63.324 63.324 61.489 1.835 RESID 138 (S): CB 62.860 62.860 63.132 -0.272 RESID 139 (E): N 117.137 117.137 118.112 -0.975 RESID 139 (E): HA 4.372 4.372 4.219 0.153 RESID 139 (E): C 175.738 175.738 176.198 -0.460 RESID 139 (E): CA 57.543 57.543 57.304 0.239 RESID 139 (E): CB 28.801 28.801 28.654 0.147 RESID 140 (D): N 121.275 121.275 119.083 2.192 RESID 140 (D): HA 4.626 4.626 4.838 -0.212 RESID 140 (D): C 173.775 173.775 175.678 -1.903 RESID 140 (D): CA 52.445 52.445 53.075 -0.630 RESID 140 (D): CB 39.864 39.864 40.862 -0.998 RESID 141 (E): N 127.790 127.790 121.901 5.889 RESID 141 (E): HA 2.317 2.317 4.128 -1.811 RESID 141 (E): C 177.695 177.695 178.295 -0.600 RESID 141 (E): CA 59.241 59.241 60.331 -1.090 RESID 141 (E): CB 29.779 29.779 29.883 -0.104 RESID 142 (E): N 116.405 116.405 118.759 -2.354 RESID 142 (E): HA 3.921 3.921 3.979 -0.058 RESID 142 (E): C 179.454 179.454 179.017 0.437 RESID 142 (E): CA 58.891 58.891 58.583 0.308 RESID 142 (E): CB 29.018 29.018 29.129 -0.111 RESID 143 (G): N 108.715 108.715 107.537 1.178 RESID 143 (G): C 177.624 177.624 175.615 2.009 RESID 143 (G): CA 47.291 47.291 46.144 1.147 RESID 144 (W): N 123.257 123.257 124.316 -1.059 RESID 144 (W): HA 4.178 4.178 4.357 -0.179 RESID 144 (W): C 178.411 178.411 177.595 0.816 RESID 144 (W): CA 61.970 61.970 58.876 3.094 RESID 144 (W): CB 30.110 30.110 29.074 1.036 RESID 145 (K): N 119.430 119.430 119.378 0.052 RESID 145 (K): HA 3.467 3.467 3.817 -0.350 RESID 145 (K): C 177.648 177.648 178.199 -0.551 RESID 145 (K): CA 61.396 61.396 60.678 0.718 RESID 145 (K): CB 32.320 32.320 32.028 0.292 RESID 146 (K): N 116.685 116.685 119.012 -2.327 RESID 146 (K): HA 3.753 3.753 3.945 -0.192 RESID 146 (K): C 179.491 179.491 178.628 0.863 RESID 146 (K): CA 59.467 59.467 59.142 0.324 RESID 146 (K): CB 32.554 32.554 31.920 0.634 RESID 147 (F): N 122.791 122.791 120.057 2.734 RESID 147 (F): HA 4.148 4.148 4.163 -0.015 RESID 147 (F): C 175.416 175.416 177.279 -1.863 RESID 147 (F): CA 61.782 61.782 61.291 0.491 RESID 147 (F): CB 40.396 40.396 39.394 1.002 RESID 148 (C): N 113.276 113.276 115.662 -2.386 RESID 148 (C): HA 4.021 4.021 4.290 -0.269 RESID 148 (C): C 175.146 175.146 175.192 -0.046 RESID 148 (C): CA 62.265 62.265 61.741 0.524 RESID 148 (C): CB 27.880 27.880 28.915 -1.035 RESID 149 (L): N 112.756 112.756 118.753 -5.997 RESID 149 (L): HA 4.218 4.218 3.909 0.309 RESID 149 (L): C 177.534 177.534 177.132 0.402 RESID 149 (L): CA 54.252 54.252 53.804 0.448 RESID 149 (L): CB 41.974 41.974 41.286 0.688 RESID 150 (G): N 107.092 107.092 108.816 -1.724 RESID 150 (G): C 173.375 173.375 175.770 -2.395 RESID 150 (G): CA 44.666 44.666 47.145 -2.479 RESID 151 (E): N 118.364 118.364 117.212 1.152 RESID 152 (K): HA 4.106 4.106 4.074 0.032 RESID 152 (K): C 178.231 178.231 178.141 0.090 RESID 152 (K): CA 58.885 58.885 58.959 -0.074 RESID 152 (K): CB 32.213 32.213 31.864 0.349 RESID 153 (L): N 119.657 119.657 118.657 1.000 RESID 153 (L): HA 4.385 4.385 4.076 0.309 RESID 153 (L): C 178.463 178.463 178.069 0.394 RESID 153 (L): CA 56.188 56.188 57.317 -1.129 RESID 153 (L): CB 42.157 42.157 41.539 0.618 RESID 154 (C): N 116.158 116.158 115.980 0.178 RESID 154 (C): HA 4.548 4.548 4.191 0.357 RESID 154 (C): C 174.526 174.526 176.674 -2.148 RESID 154 (C): CA 60.472 60.472 60.100 0.372 RESID 154 (C): CB 27.945 27.945 27.610 0.335 RESID 155 (A): N 124.147 124.147 123.191 0.956 RESID 155 (A): HA 4.380 4.380 4.086 0.294 RESID 155 (A): C 177.391 177.391 178.582 -1.191 RESID 155 (A): CA 52.727 52.727 54.551 -1.824 RESID 155 (A): CB 19.354 19.354 18.828 0.526 RESID 156 (D): N 119.603 119.603 118.220 1.383 RESID 156 (D): HA 4.608 4.608 4.523 0.085 RESID 156 (D): C 176.796 176.796 179.356 -2.560 RESID 156 (D): CA 54.630 54.630 56.379 -1.749 RESID 156 (D): CB 41.169 41.169 41.072 0.097 RESID 157 (G): N 109.205 109.205 108.011 1.194 RESID 157 (G): C 173.865 173.865 174.223 -0.358 RESID 157 (G): CA 45.414 45.414 46.317 -0.903 RESID 158 (A): N 123.588 123.588 122.185 1.403 RESID 158 (A): HA 4.371 4.371 4.449 -0.078 RESID 158 (A): C 177.642 177.642 176.586 1.056 RESID 158 (A): CA 52.464 52.464 52.305 0.159 RESID 158 (A): CB 19.364 19.364 20.808 -1.444 RESID 159 (V): N 118.925 118.925 121.189 -2.264 RESID 159 (V): HA 4.172 4.172 3.953 0.219 RESID 159 (V): C 176.331 176.331 175.268 1.063 RESID 159 (V): CA 62.091 62.091 63.648 -1.558 RESID 159 (V): CB 32.935 32.935 30.322 2.613 RESID 160 (G): N 112.655 112.655 115.252 -2.597 RESID 160 (G): C 171.620 171.620 172.147 -0.527 RESID 160 (G): CA 44.473 44.473 46.644 -2.171 RESID 161 (P): HA 4.422 4.422 4.416 0.006 RESID 161 (P): C 176.808 176.808 175.619 1.189 RESID 161 (P): CA 63.101 63.101 63.381 -0.280 RESID 161 (P): CB 32.203 32.203 29.805 2.398 RESID 162 (A): N 124.348 124.348 125.952 -1.604 RESID 162 (A): HA 4.380 4.380 4.346 0.034 RESID 162 (A): C 178.026 178.026 177.830 0.196 RESID 162 (A): CA 52.450 52.450 53.297 -0.847 RESID 162 (A): CB 19.240 19.240 19.598 -0.357 RESID 163 (T): N 113.128 113.128 116.122 -2.994 RESID 163 (T): HA 4.328 4.328 4.116 0.212 RESID 163 (T): C 174.355 174.355 176.353 -1.998 RESID 163 (T): CA 61.670 61.670 65.078 -3.408 RESID 163 (T): CB 69.971 69.971 69.048 0.923 RESID 164 (N): N 120.319 120.319 118.517 1.802 RESID 164 (N): HA 4.697 4.697 4.704 -0.007 RESID 164 (N): C 174.988 174.988 174.591 0.397 RESID 164 (N): CA 53.427 53.427 53.752 -0.326 RESID 164 (N): CB 38.927 38.927 39.224 -0.297 RESID 165 (E): N 120.868 120.868 118.082 2.786 RESID 165 (E): HA 4.289 4.289 4.095 0.194 RESID 165 (E): C 176.177 176.177 175.122 1.055 RESID 165 (E): CA 56.577 56.577 57.232 -0.655 RESID 165 (E): CB 30.417 30.417 28.310 2.107 RESID 166 (S): N 117.833 117.833 116.325 1.508 RESID 166 (S): HA 4.740 4.740 4.509 0.231 RESID 166 (S): C 172.694 172.694 173.127 -0.433 RESID 166 (S): CA 56.198 56.198 56.815 -0.617 RESID 166 (S): CB 63.407 63.407 63.669 -0.262 RESID 167 (P): HA 4.429 4.429 4.256 0.173 RESID 167 (P): C 177.265 177.265 177.017 0.248 RESID 167 (P): CA 63.422 63.422 64.335 -0.913 RESID 167 (P): CB 32.082 32.082 32.069 0.013 RESID 168 (G): N 108.837 108.837 104.849 3.988 RESID 168 (G): C 173.590 173.590 173.871 -0.281 RESID 168 (G): CA 45.059 45.059 44.566 0.493 RESID 169 (I): N 119.691 119.691 120.460 -0.769 RESID 169 (I): HA 4.001 4.001 3.904 0.097 RESID 169 (I): C 175.275 175.275 175.361 -0.086 RESID 169 (I): CA 60.878 60.878 62.988 -2.110 RESID 169 (I): CB 38.625 38.625 38.136 0.489 RESID 170 (D): N 124.583 124.583 115.260 9.323 RESID 170 (D): HA 4.552 4.552 4.616 -0.064 RESID 170 (D): C 176.515 176.515 177.342 -0.827 RESID 170 (D): CA 53.250 53.250 54.656 -1.406 RESID 170 (D): CB 40.985 40.985 40.654 0.331 RESID 171 (Y): N 122.414 122.414 120.836 1.578 RESID 171 (Y): HA 4.135 4.135 4.304 -0.169 RESID 171 (Y): C 177.214 177.214 177.577 -0.363 RESID 171 (Y): CA 58.577 58.577 59.982 -1.405 RESID 171 (Y): CB 36.911 36.911 37.554 -0.643 RESID 172 (V): N 120.335 120.335 119.959 0.376 RESID 172 (V): HA 3.829 3.829 3.988 -0.159 RESID 172 (V): CA 64.861 64.861 64.025 0.837 RESID 172 (V): CB 31.768 31.768 31.312 0.456 RESID 173 (Q): N 118.304 118.304 115.433 2.871 RESID 173 (Q): HA 4.200 4.200 4.516 -0.316 RESID 173 (Q): CA 57.939 57.939 54.878 3.061 RESID 173 (Q): CB 29.689 29.689 29.741 -0.052 RESID 174 (I): N 114.015 114.015 120.354 -6.339 RESID 174 (I): HA 4.394 4.394 4.152 0.242 RESID 174 (I): C 175.688 175.688 176.765 -1.077 RESID 174 (I): CA 61.928 61.928 60.782 1.146 RESID 174 (I): CB 39.316 39.316 38.437 0.880 RESID 175 (G): N 112.321 112.321 108.598 3.723 RESID 175 (G): C 172.615 172.615 173.874 -1.259 RESID 175 (G): CA 44.282 44.282 45.418 -1.136 RESID 176 (F): N 122.188 122.188 121.229 0.959 RESID 176 (F): HA 4.188 4.188 4.699 -0.511 RESID 176 (F): C 176.978 176.978 174.486 2.492 RESID 176 (F): CB 38.848 38.848 38.668 0.180 RESID 178 (P): C 174.133 174.133 175.715 -1.582 RESID 178 (P): CA 61.575 61.575 63.517 -1.942 RESID 178 (P): CB 25.894 25.894 32.134 -6.240 RESID 179 (L): N 123.609 123.609 121.844 1.765 RESID 179 (L): HA 3.950 3.950 4.761 -0.811 RESID 179 (L): C 178.367 178.367 178.049 0.318 RESID 179 (L): CA 54.063 54.063 53.058 1.005 RESID 179 (L): CB 40.990 40.990 45.641 -4.651 RESID 180 (L): N 128.572 128.572 119.070 9.502 RESID 180 (L): HA 3.828 3.828 3.991 -0.163 RESID 180 (L): CA 58.807 58.807 58.025 0.782 RESID 180 (L): CB 40.276 40.276 41.654 -1.378 RESID 181 (S): C 174.642 174.642 176.137 -1.495 RESID 181 (S): CA 60.987 60.987 61.264 -0.277 RESID 181 (S): CB 61.741 61.741 61.917 -0.176 RESID 182 (I): N 119.605 119.605 121.755 -2.150 RESID 182 (I): HA 4.149 4.149 3.758 0.391 RESID 182 (I): C 177.877 177.877 178.189 -0.312 RESID 182 (I): CA 64.361 64.361 64.493 -0.132 RESID 182 (I): CB 39.646 39.646 37.925 1.721 RESID 183 (V): N 110.797 110.797 120.288 -9.491 RESID 183 (V): HA 4.243 4.243 3.808 0.435 RESID 183 (V): C 179.893 179.893 177.828 2.065 RESID 183 (V): CA 65.075 65.075 66.319 -1.244 RESID 183 (V): CB 30.986 30.986 31.164 -0.178 RESID 184 (S): N 115.563 115.563 113.355 2.208 RESID 184 (S): HA 4.174 4.174 4.212 -0.038 RESID 184 (S): C 173.984 173.984 175.074 -1.090 RESID 184 (S): CA 62.253 62.253 60.868 1.385 RESID 184 (S): CB 63.338 63.338 63.247 0.091 RESID 185 (R): N 116.202 116.202 119.861 -3.659 RESID 185 (R): HA 4.243 4.243 4.324 -0.081 RESID 185 (R): C 176.021 176.021 175.870 0.151 RESID 185 (R): CA 56.203 56.203 56.160 0.043 RESID 185 (R): CB 31.515 31.515 30.953 0.562 RESID 186 (M): N 119.479 119.479 119.606 -0.127 RESID 186 (M): HA 4.416 4.416 4.399 0.017 RESID 186 (M): C 175.734 175.734 175.478 0.256 RESID 186 (M): CA 55.830 55.830 56.174 -0.344 RESID 186 (M): CB 34.738 34.738 33.488 1.250 RESID 187 (N): N 123.186 123.186 120.757 2.429 RESID 187 (N): HA 4.750 4.750 4.824 -0.074 RESID 187 (N): C 175.022 175.022 176.720 -1.698 RESID 187 (N): CA 51.625 51.625 52.897 -1.272 RESID 187 (N): CB 37.533 37.533 40.208 -2.675 RESID 188 (Q): N 117.929 117.929 123.885 -5.956 RESID 188 (Q): HA 3.893 3.893 4.106 -0.213 RESID 188 (Q): C 178.714 178.714 177.343 1.371 RESID 188 (Q): CA 59.063 59.063 58.661 0.402 RESID 188 (Q): CB 28.347 28.347 28.526 -0.179 RESID 189 (A): N 123.962 123.962 121.825 2.137 RESID 189 (A): HA 4.044 4.044 4.150 -0.106 RESID 189 (A): C 180.198 180.198 179.253 0.945 RESID 189 (A): CA 55.111 55.111 54.864 0.247 RESID 189 (A): CB 17.659 17.659 18.238 -0.579 RESID 190 (T): N 117.279 117.279 115.980 1.299 RESID 190 (T): HA 3.710 3.710 3.919 -0.209 RESID 190 (T): C 174.750 174.750 176.680 -1.930 RESID 190 (T): CA 67.393 67.393 66.403 0.990 RESID 190 (T): CB 68.105 68.105 68.505 -0.400 RESID 191 (V): N 122.239 122.239 120.481 1.758 RESID 191 (V): HA 3.186 3.186 3.591 -0.405 RESID 191 (V): C 176.882 176.882 177.024 -0.142 RESID 191 (V): CA 67.527 67.527 65.655 1.872 RESID 191 (V): CB 32.123 32.123 31.657 0.466 RESID 192 (T): N 111.894 111.894 114.850 -2.956 RESID 192 (T): HA 3.459 3.459 3.980 -0.521 RESID 192 (T): C 175.666 175.666 176.885 -1.219 RESID 192 (T): CA 67.533 67.533 66.475 1.058 RESID 192 (T): CB 68.248 68.248 68.645 -0.397 RESID 193 (S): N 118.686 118.686 117.996 0.690 RESID 193 (S): HA 3.713 3.713 4.257 -0.544 RESID 193 (S): C 173.226 173.226 176.051 -2.825 RESID 193 (S): CA 62.746 62.746 61.531 1.216 RESID 193 (S): CB 68.162 68.162 63.068 5.094 RESID 194 (V): N 120.000 120.000 121.359 -1.359 RESID 194 (V): HA 2.900 2.900 3.368 -0.468 RESID 194 (V): C 177.845 177.845 176.381 1.464 RESID 194 (V): CA 66.958 66.958 63.815 3.143 RESID 194 (V): CB 30.114 30.114 31.129 -1.015 RESID 195 (L): N 120.329 120.329 120.837 -0.508 RESID 195 (L): HA 3.821 3.821 3.854 -0.033 RESID 195 (L): C 178.974 178.974 177.891 1.083 RESID 195 (L): CA 58.551 58.551 57.874 0.677 RESID 195 (L): CB 41.636 41.636 41.708 -0.071 RESID 196 (E): N 122.806 122.806 118.391 4.415 RESID 196 (E): HA 4.399 4.399 3.944 0.455 RESID 196 (E): C 178.134 178.134 179.056 -0.922 RESID 196 (E): CA 59.992 59.992 59.625 0.367 RESID 196 (E): CB 28.155 28.155 28.911 -0.756 RESID 197 (Y): N 120.410 120.410 117.106 3.304 RESID 197 (Y): HA 4.657 4.657 4.423 0.234 RESID 197 (Y): C 179.872 179.872 177.932 1.940 RESID 197 (Y): CA 57.821 57.821 58.302 -0.481 RESID 197 (Y): CB 36.786 36.786 37.249 -0.463 RESID 198 (L): N 117.434 117.434 120.883 -3.449 RESID 198 (L): HA 4.226 4.226 4.072 0.154 RESID 198 (L): C 179.537 179.537 179.039 0.498 RESID 198 (L): CA 57.633 57.633 57.470 0.163 RESID 198 (L): CB 40.866 40.866 41.065 -0.199 RESID 199 (S): N 117.148 117.148 114.709 2.439 RESID 199 (S): HA 4.345 4.345 4.207 0.138 RESID 199 (S): C 177.663 177.663 176.523 1.140 RESID 199 (S): CA 62.939 62.939 61.255 1.684 RESID 199 (S): CB 62.782 62.782 63.160 -0.378 RESID 200 (N): N 122.493 122.493 119.565 2.928 RESID 200 (N): HA 4.533 4.533 4.227 0.306 RESID 200 (N): C 178.804 178.804 175.880 2.924 RESID 200 (N): CA 55.638 55.638 55.388 0.250 RESID 200 (N): CB 36.952 36.952 38.744 -1.792 RESID 201 (W): N 122.614 122.614 119.263 3.351 RESID 201 (W): HA 4.282 4.282 4.056 0.226 RESID 201 (W): C 177.974 177.974 176.421 1.553 RESID 201 (W): CA 61.575 61.575 60.222 1.353 RESID 201 (W): CB 29.515 29.515 30.152 -0.637 RESID 202 (F): N 117.552 117.552 112.371 5.181 RESID 202 (F): HA 4.523 4.523 4.146 0.377 RESID 202 (F): C 176.984 176.984 175.774 1.210 RESID 202 (F): CA 55.453 55.453 59.078 -3.625 RESID 202 (F): CB 34.368 34.368 36.427 -2.059 RESID 203 (G): N 105.565 105.565 105.636 -0.071 RESID 203 (G): C 173.537 173.537 174.303 -0.766 RESID 203 (G): CA 46.927 46.927 45.821 1.106 RESID 204 (E): N 114.625 114.625 117.843 -3.218 RESID 204 (E): HA 4.474 4.474 3.952 0.522 RESID 204 (E): C 175.819 175.819 175.515 0.304 RESID 204 (E): CA 55.343 55.343 56.990 -1.647 RESID 204 (E): CB 31.802 31.802 29.184 2.618 RESID 205 (R): N 120.645 120.645 119.481 1.164 RESID 205 (R): HA 4.474 4.474 4.005 0.469 RESID 205 (R): C 173.825 173.825 174.973 -1.148 RESID 205 (R): CA 54.214 54.214 56.654 -2.439 RESID 205 (R): CB 32.010 32.010 30.314 1.696 RESID 206 (D): N 116.772 116.772 121.164 -4.392 RESID 206 (D): HA 4.815 4.815 4.557 0.258 RESID 206 (D): C 175.551 175.551 177.035 -1.484 RESID 206 (D): CA 52.886 52.886 53.064 -0.178 RESID 206 (D): CB 42.347 42.347 42.148 0.199 RESID 207 (F): N 119.579 119.579 115.000 4.579 RESID 207 (F): HA 4.032 4.032 4.095 -0.063 RESID 207 (F): C 174.703 174.703 174.555 0.148 RESID 207 (F): CA 60.171 60.171 58.711 1.460 RESID 207 (F): CB 40.892 40.892 36.848 4.044 RESID 208 (T): N 116.552 116.552 118.760 -2.208 RESID 208 (T): HA 4.891 4.891 3.496 1.395 RESID 208 (T): C 173.413 173.413 173.925 -0.512 RESID 208 (T): CA 57.953 57.953 62.878 -4.925 RESID 208 (T): CB 70.342 70.342 68.847 1.495 RESID 209 (P): HA 4.251 4.251 4.244 0.007 RESID 209 (P): C 177.241 177.241 178.150 -0.909 RESID 209 (P): CA 65.267 65.267 65.101 0.166 RESID 209 (P): CB 32.154 32.154 31.944 0.210 RESID 210 (E): N 115.808 115.808 117.492 -1.684 RESID 210 (E): HA 3.852 3.852 4.154 -0.302 RESID 210 (E): C 179.293 179.293 179.025 0.268 RESID 210 (E): CA 61.174 61.174 58.925 2.249 RESID 210 (E): CB 28.343 28.343 28.527 -0.184 RESID 211 (L): N 117.946 117.946 120.539 -2.593 RESID 211 (L): HA 3.848 3.848 4.177 -0.329 RESID 211 (L): C 178.109 178.109 179.077 -0.968 RESID 211 (L): CA 57.588 57.588 57.537 0.051 RESID 211 (L): CB 41.805 41.805 41.674 0.131 RESID 212 (G): N 106.403 106.403 106.787 -0.384 RESID 212 (G): C 174.564 174.564 176.078 -1.514 RESID 212 (G): CA 48.868 48.868 47.115 1.753 RESID 213 (R): N 118.309 118.309 121.503 -3.194 RESID 213 (R): HA 2.890 2.890 4.233 -1.343 RESID 213 (R): C 179.327 179.327 178.573 0.754 RESID 213 (R): CA 59.772 59.772 59.372 0.400 RESID 213 (R): CB 29.460 29.460 30.246 -0.786 RESID 214 (W): N 118.741 118.741 121.462 -2.721 RESID 214 (W): HA 3.958 3.958 4.461 -0.503 RESID 214 (W): C 178.237 178.237 177.537 0.700 RESID 214 (W): CA 62.810 62.810 58.781 4.029 RESID 214 (W): CB 30.051 30.051 30.255 -0.204 RESID 215 (L): N 117.952 117.952 120.688 -2.736 RESID 215 (L): HA 4.011 4.011 3.508 0.503 RESID 215 (L): C 178.146 178.146 178.244 -0.098 RESID 215 (L): CA 58.689 58.689 57.822 0.867 RESID 215 (L): CB 42.080 42.080 41.575 0.505 RESID 216 (Y): N 117.989 117.989 117.287 0.702 RESID 216 (Y): HA 3.802 3.802 4.109 -0.307 RESID 216 (Y): C 176.129 176.129 177.272 -1.143 RESID 216 (Y): CA 62.616 62.616 61.604 1.012 RESID 216 (Y): CB 40.457 40.457 37.699 2.758 RESID 217 (A): N 119.701 119.701 122.293 -2.592 RESID 217 (A): HA 3.903 3.903 3.995 -0.092 RESID 217 (A): C 179.065 179.065 179.342 -0.277 RESID 217 (A): CA 55.265 55.265 54.704 0.561 RESID 217 (A): CB 20.303 20.303 17.646 2.657 RESID 218 (L): N 116.571 116.571 116.985 -0.414 RESID 218 (L): HA 4.018 4.018 3.842 0.176 RESID 218 (L): C 179.727 179.727 177.853 1.874 RESID 218 (L): CA 58.455 58.455 57.562 0.893 RESID 218 (L): CB 41.090 41.090 41.539 -0.449 RESID 219 (L): N 117.767 117.767 116.384 1.383 RESID 219 (L): HA 4.033 4.033 4.103 -0.070 RESID 219 (L): C 179.957 179.957 179.264 0.693 RESID 219 (L): CA 58.289 58.289 56.789 1.500 RESID 219 (L): CB 41.198 41.198 41.778 -0.579 RESID 220 (A): N 120.157 120.157 122.737 -2.580 RESID 220 (A): HA 3.634 3.634 4.155 -0.521 RESID 220 (A): C 177.257 177.257 178.254 -0.997 RESID 220 (A): CA 54.629 54.629 54.750 -0.121 RESID 220 (A): CB 17.526 17.526 18.535 -1.009 RESID 221 (C): N 112.095 112.095 112.436 -0.341 RESID 221 (C): HA 4.215 4.215 4.372 -0.157 RESID 221 (C): C 175.443 175.443 173.886 1.557 RESID 221 (C): CA 60.730 60.730 57.630 3.100 RESID 221 (C): CB 29.176 29.176 28.309 0.867 RESID 222 (L): N 123.837 123.837 123.517 0.320 RESID 222 (L): HA 4.443 4.443 4.512 -0.069 RESID 222 (L): C 176.700 176.700 175.519 1.181 RESID 222 (L): CA 55.541 55.541 54.760 0.781 RESID 222 (L): CB 43.127 43.127 43.231 -0.104 RESID 223 (E): N 127.156 127.156 124.610 2.546 RESID 223 (E): HA 4.287 4.287 4.622 -0.335 RESID 223 (E): C 175.048 175.048 175.632 -0.584 RESID 223 (E): CA 56.599 56.599 54.968 1.631 RESID 223 (E): CB 30.868 30.868 31.200 -0.332 RESID 224 (K): N 119.284 119.284 118.740 0.544 RESID 224 (K): HA 4.442 4.442 4.104 0.338 RESID 224 (K): C 175.151 175.151 174.221 0.930 RESID 224 (K): CA 54.211 54.211 56.532 -2.321 RESID 224 (K): CB 33.633 33.633 32.064 1.569 RESID 225 (P): HA 4.512 4.512 4.403 0.109 RESID 225 (P): C 175.713 175.713 176.385 -0.672 RESID 225 (P): CA 61.820 61.820 62.953 -1.133 RESID 225 (P): CB 34.313 34.313 32.132 2.181 RESID 226 (L): N 122.647 122.647 123.205 -0.558 RESID 226 (L): HA 4.365 4.365 4.349 0.016 RESID 226 (L): C 178.558 178.558 177.428 1.130 RESID 226 (L): CA 55.079 55.079 54.660 0.419 RESID 226 (L): CB 42.583 42.583 41.609 0.974 RESID 227 (L): N 125.533 125.533 126.134 -0.601 RESID 227 (L): HA 4.563 4.563 4.289 0.274 RESID 227 (L): C 176.406 176.406 176.687 -0.281 RESID 227 (L): CA 53.812 53.812 54.331 -0.519 RESID 227 (L): CB 40.202 40.202 41.577 -1.375 RESID 228 (P): HA 4.295 4.295 4.119 0.176 RESID 228 (P): C 179.449 179.449 178.839 0.610 RESID 228 (P): CA 66.350 66.350 66.110 0.240 RESID 228 (P): CB 31.957 31.957 31.709 0.248 RESID 229 (E): N 116.897 116.897 118.784 -1.887 RESID 229 (E): HA 4.121 4.121 4.160 -0.039 RESID 229 (E): C 178.771 178.771 178.886 -0.115 RESID 229 (E): CA 59.886 59.886 59.348 0.538 RESID 229 (E): CB 28.516 28.516 28.835 -0.319 RESID 230 (A): N 121.490 121.490 123.287 -1.797 RESID 230 (A): HA 4.063 4.063 4.116 -0.053 RESID 230 (A): C 178.464 178.464 179.773 -1.309 RESID 230 (A): CA 54.786 54.786 54.965 -0.179 RESID 230 (A): CB 19.294 19.294 17.753 1.541 RESID 231 (H): N 118.035 118.035 117.785 0.250 RESID 231 (H): HA 4.003 4.003 4.376 -0.373 RESID 231 (H): C 176.548 176.548 177.752 -1.204 RESID 231 (H): CA 60.035 60.035 60.225 -0.190 RESID 231 (H): CB 30.636 30.636 30.361 0.275 RESID 232 (S): N 111.430 111.430 116.218 -4.788 RESID 232 (S): HA 4.055 4.055 4.184 -0.129 RESID 232 (S): C 177.604 177.604 176.864 0.740 RESID 232 (S): CA 61.562 61.562 62.334 -0.772 RESID 232 (S): CB 62.659 62.659 63.031 -0.372 RESID 233 (L): N 121.487 121.487 121.055 0.432 RESID 233 (L): HA 4.124 4.124 3.982 0.142 RESID 233 (L): C 179.954 179.954 178.260 1.694 RESID 233 (L): CA 57.882 57.882 57.822 0.060 RESID 233 (L): CB 42.690 42.690 41.830 0.860 RESID 234 (I): N 113.730 113.730 115.619 -1.889 RESID 234 (I): HA 4.022 4.022 3.401 0.621 RESID 234 (I): C 177.628 177.628 177.562 0.066 RESID 234 (I): CA 65.837 65.837 64.477 1.360 RESID 234 (I): CB 36.769 36.769 36.941 -0.171 RESID 235 (R): N 121.994 121.994 119.572 2.422 RESID 235 (R): HA 3.812 3.812 3.841 -0.029 RESID 235 (R): C 178.236 178.236 178.589 -0.353 RESID 235 (R): CA 60.358 60.358 59.654 0.704 RESID 236 (Q): N 119.391 119.391 117.473 1.918 RESID 236 (Q): HA 4.035 4.035 4.041 -0.006 RESID 236 (Q): C 178.759 178.759 178.752 0.007 RESID 236 (Q): CA 58.802 58.802 58.727 0.075 RESID 236 (Q): CB 28.119 28.119 28.446 -0.327 RESID 237 (L): N 121.178 121.178 116.270 4.908 RESID 237 (L): HA 4.347 4.347 4.156 0.191 RESID 237 (L): C 179.032 179.032 178.471 0.561 RESID 237 (L): CA 58.030 58.030 57.616 0.414 RESID 237 (L): CB 42.065 42.065 40.591 1.474 RESID 238 (A): N 121.754 121.754 121.548 0.206 RESID 238 (A): HA 3.951 3.951 3.943 0.008 RESID 238 (A): C 179.520 179.520 179.521 -0.001 RESID 238 (A): CA 55.894 55.894 55.093 0.801 RESID 238 (A): CB 18.162 18.162 18.106 0.056 RESID 239 (R): N 118.120 118.120 115.515 2.605 RESID 239 (R): HA 4.010 4.010 4.083 -0.073 RESID 239 (R): C 179.055 179.055 178.537 0.518 RESID 239 (R): CA 59.883 59.883 58.363 1.520 RESID 239 (R): CB 29.546 29.546 29.612 -0.066 RESID 240 (R): N 121.372 121.372 118.951 2.421 RESID 240 (R): C 178.491 178.491 178.123 0.368 RESID 240 (R): CA 57.808 57.808 58.278 -0.470 RESID 241 (C): N 116.184 116.184 118.114 -1.930 RESID 241 (C): HA 4.178 4.178 4.286 -0.108 RESID 241 (C): C 176.551 176.551 176.771 -0.220 RESID 241 (C): CA 64.845 64.845 61.526 3.319 RESID 241 (C): CB 27.364 27.364 26.558 0.806 RESID 242 (S): N 114.697 114.697 114.921 -0.224 RESID 242 (S): HA 3.986 3.986 4.104 -0.118 RESID 242 (S): CA 62.000 62.000 62.298 -0.298 RESID 242 (S): CB 62.769 62.769 63.042 -0.273 RESID 243 (E): N 122.380 122.380 121.547 0.833 RESID 243 (E): HA 4.023 4.023 4.067 -0.044 RESID 243 (E): C 179.484 179.484 178.724 0.760 RESID 243 (E): CA 59.394 59.394 59.084 0.310 RESID 243 (E): CB 30.009 30.009 29.604 0.405 RESID 244 (V): N 118.336 118.336 118.770 -0.434 RESID 244 (V): HA 3.723 3.723 3.717 0.006 RESID 244 (V): C 178.304 178.304 178.316 -0.012 RESID 244 (V): CA 65.967 65.967 66.161 -0.194 RESID 244 (V): CB 31.601 31.601 31.080 0.521 RESID 245 (R): N 120.212 120.212 117.723 2.489 RESID 245 (R): HA 3.728 3.728 4.070 -0.342 RESID 245 (R): C 177.255 177.255 178.148 -0.893 RESID 245 (R): CA 59.586 59.586 58.910 0.676 RESID 245 (R): CB 30.794 30.794 29.989 0.805 RESID 246 (L): N 116.383 116.383 118.603 -2.220 RESID 246 (L): HA 4.189 4.189 4.105 0.084 RESID 246 (L): C 178.279 178.279 178.008 0.271 RESID 246 (L): CA 56.764 56.764 56.526 0.238 RESID 246 (L): CB 42.330 42.330 42.014 0.316 RESID 247 (L): N 117.433 117.433 117.503 -0.070 RESID 247 (L): HA 4.339 4.339 4.209 0.130 RESID 247 (L): C 177.930 177.930 177.798 0.132 RESID 247 (L): CA 55.024 55.024 55.678 -0.654 RESID 247 (L): CB 42.254 42.254 42.279 -0.025 RESID 248 (V): N 118.009 118.009 118.595 -0.586 RESID 248 (V): HA 4.007 4.007 3.773 0.234 RESID 248 (V): C 176.093 176.093 176.291 -0.198 RESID 248 (V): CA 62.753 62.753 64.003 -1.250 RESID 248 (V): CB 32.142 32.142 32.099 0.043 RESID 249 (D): N 123.889 123.889 125.101 -1.212 RESID 249 (D): HA 4.639 4.639 4.618 0.021 RESID 249 (D): C 176.171 176.171 176.257 -0.086 RESID 249 (D): CA 55.031 55.031 55.335 -0.304 RESID 249 (D): CB 42.089 42.089 41.515 0.574 RESID 250 (S): N 113.509 113.509 115.096 -1.587 RESID 250 (S): HA 4.592 4.592 4.576 0.016 RESID 250 (S): C 174.673 174.673 174.629 0.044 RESID 250 (S): CA 57.626 57.626 56.804 0.822 RESID 250 (S): CB 64.536 64.536 63.760 0.776 RESID 251 (K): N 123.089 123.089 126.789 -3.700 RESID 251 (K): HA 4.065 4.065 4.114 -0.049 RESID 251 (K): C 175.837 175.837 177.602 -1.765 RESID 251 (K): CA 57.490 57.490 58.434 -0.944 RESID 251 (K): CB 32.100 32.100 32.487 -0.387 RESID 252 (D): N 117.431 117.431 116.698 0.733 RESID 252 (D): HA 4.624 4.624 4.666 -0.042 RESID 252 (D): C 175.468 175.468 176.251 -0.783 RESID 252 (D): CA 54.110 54.110 54.274 -0.164 RESID 252 (D): CB 41.098 41.098 41.914 -0.816 RESID 253 (D): N 122.247 122.247 119.333 2.914 RESID 253 (D): HA 4.452 4.452 4.215 0.237 RESID 253 (D): CA 55.120 55.120 56.935 -1.815 RESID 253 (D): CB 43.601 43.601 40.440 3.161 RESID 254 (E): N 126.031 126.031 116.574 9.457 RESID 254 (E): CA 58.628 58.628 56.959 1.669 RESID 254 (E): CB 29.695 29.695 30.562 -0.867 RESID 255 (R): N 119.113 119.113 119.275 -0.162 RESID 255 (R): HA 4.187 4.187 4.422 -0.235 RESID 255 (R): C 177.334 177.334 177.566 -0.232 RESID 255 (R): CA 58.540 58.540 58.137 0.403 RESID 256 (V): N 116.595 116.595 122.005 -5.410 RESID 256 (V): HA 3.325 3.325 3.768 -0.443 RESID 256 (V): CA 69.497 69.497 68.213 1.284 RESID 256 (V): CB 29.501 29.501 29.209 0.292 RESID 257 (P): HA 3.578 3.578 4.104 -0.525 RESID 257 (P): C 177.704 177.704 178.339 -0.635 RESID 257 (P): CA 66.171 66.171 66.610 -0.439 RESID 257 (P): CB 31.669 31.669 30.755 0.914 RESID 258 (A): N 117.252 117.252 120.039 -2.787 RESID 258 (A): HA 3.950 3.950 4.087 -0.137 RESID 258 (A): C 179.046 179.046 180.067 -1.021 RESID 258 (A): CA 55.122 55.122 55.032 0.090 RESID 258 (A): CB 21.015 21.015 18.156 2.859 RESID 259 (L): N 117.741 117.741 119.109 -1.368 RESID 259 (L): HA 3.759 3.759 3.813 -0.054 RESID 259 (L): C 178.676 178.676 179.092 -0.416 RESID 259 (L): CA 58.027 58.027 57.995 0.033 RESID 259 (L): CB 41.256 41.256 41.828 -0.572 RESID 260 (N): N 116.085 116.085 117.578 -1.493 RESID 260 (N): HA 4.182 4.182 4.394 -0.212 RESID 260 (N): C 178.872 178.872 177.848 1.024 RESID 260 (N): CA 55.750 55.750 56.043 -0.293 RESID 260 (N): CB 37.615 37.615 38.121 -0.506 RESID 261 (L): N 122.547 122.547 121.181 1.366 RESID 261 (L): HA 4.163 4.163 4.161 0.002 RESID 261 (L): C 176.074 176.074 177.831 -1.757 RESID 261 (L): CA 54.422 54.422 56.927 -2.505 RESID 261 (L): CB 41.084 41.084 41.295 -0.211 RESID 262 (L): N 118.924 118.924 120.438 -1.514 RESID 262 (L): HA 3.913 3.913 3.982 -0.069 RESID 262 (L): C 178.947 178.947 178.853 0.094 RESID 262 (L): CA 58.994 58.994 57.770 1.224 RESID 262 (L): CB 42.038 42.038 41.204 0.834 RESID 263 (I): N 117.776 117.776 117.859 -0.083 RESID 263 (I): HA 3.429 3.429 3.796 -0.367 RESID 263 (I): C 178.496 178.496 177.928 0.568 RESID 263 (I): CA 66.981 66.981 64.199 2.782 RESID 263 (I): CB 39.130 39.130 36.438 2.692 RESID 264 (C): N 121.278 121.278 120.191 1.087 RESID 264 (C): HA 4.395 4.395 4.030 0.365 RESID 264 (C): C 176.124 176.124 177.084 -0.960 RESID 264 (C): CA 61.571 61.571 63.089 -1.518 RESID 264 (C): CB 25.955 25.955 26.495 -0.540 RESID 265 (L): N 118.506 118.506 120.972 -2.466 RESID 265 (L): HA 3.963 3.963 3.927 0.036 RESID 265 (L): C 180.274 180.274 178.633 1.641 RESID 265 (L): CA 58.427 58.427 57.971 0.456 RESID 265 (L): CB 40.785 40.785 41.892 -1.107 RESID 266 (V): N 118.351 118.351 118.961 -0.610 RESID 266 (V): HA 3.813 3.813 3.696 0.117 RESID 266 (V): CA 68.205 68.205 66.642 1.563 RESID 266 (V): CB 32.256 32.256 31.658 0.598 RESID 267 (S): N 112.360 112.360 114.437 -2.077 RESID 267 (S): HA 4.051 4.051 4.220 -0.169 RESID 267 (S): C 175.589 175.589 175.855 -0.266 RESID 267 (S): CA 60.618 60.618 61.991 -1.373 RESID 267 (S): CB 63.778 63.778 63.055 0.723 RESID 268 (R): N 116.867 116.867 119.365 -2.498 RESID 268 (R): HA 4.580 4.580 4.263 0.317 RESID 268 (R): C 177.681 177.681 178.684 -1.003 RESID 268 (R): CA 56.455 56.455 58.217 -1.762 RESID 268 (R): CB 31.050 31.050 30.639 0.411 RESID 269 (Y): N 119.113 119.113 120.380 -1.267 RESID 269 (Y): HA 4.297 4.297 4.156 0.141 RESID 269 (Y): C 175.992 175.992 176.816 -0.824 RESID 269 (Y): CA 61.927 61.927 61.091 0.836 RESID 269 (Y): CB 39.007 39.007 38.763 0.244 RESID 270 (F): N 113.253 113.253 114.515 -1.262 RESID 270 (F): HA 4.473 4.473 4.490 -0.017 RESID 270 (F): C 175.642 175.642 174.991 0.651 RESID 270 (F): CA 59.203 59.203 60.358 -1.155 RESID 270 (F): CB 38.372 38.372 39.911 -1.540 RESID 271 (D): N 112.615 112.615 113.446 -0.831 RESID 271 (D): HA 4.346 4.346 4.240 0.106 RESID 271 (D): C 175.421 175.421 175.908 -0.487 RESID 271 (D): CA 56.329 56.329 55.490 0.838 RESID 271 (D): CB 39.489 39.489 38.367 1.122 RESID 272 (Q): N 118.604 118.604 119.395 -0.791 RESID 272 (Q): HA 4.756 4.756 4.375 0.381 RESID 272 (Q): C 176.580 176.580 176.557 0.023 RESID 272 (Q): CA 52.056 52.056 55.806 -3.750 RESID 272 (Q): CB 26.224 26.224 27.727 -1.503 RESID 273 (R): N 120.769 120.769 121.392 -0.623 RESID 273 (R): HA 3.877 3.877 4.170 -0.293 RESID 273 (R): C 177.294 177.294 177.442 -0.148 RESID 273 (R): CA 59.150 59.150 57.241 1.909 RESID 273 (R): CB 30.249 30.249 29.664 0.585 RESID 274 (D): N 116.531 116.531 118.396 -1.865 RESID 274 (D): HA 4.394 4.394 4.573 -0.179 RESID 274 (D): C 176.287 176.287 176.941 -0.654 RESID 274 (D): CA 55.013 55.013 56.044 -1.032 RESID 274 (D): CB 38.743 38.743 40.688 -1.945 RESID 275 (L): N 119.449 119.449 118.708 0.741 RESID 275 (L): HA 4.422 4.422 4.492 -0.070 RESID 275 (L): C 175.775 175.775 175.388 0.387 RESID 275 (L): CA 53.986 53.986 54.135 -0.149 RESID 275 (L): CB 41.189 41.189 43.291 -2.102 RESID 276 (A): N 120.138 120.138 122.454 -2.316 RESID 276 (A): HA 4.193 4.193 4.092 0.101 RESID 276 (A): C 178.151 178.151 177.235 0.916 RESID 276 (A): CA 52.193 52.193 52.587 -0.394 RESID 276 (A): CB 19.789 19.789 18.990 0.799 RESID 277 (D): N 120.481 120.481 123.048 -2.567 RESID 277 (D): HA 4.675 4.675 4.410 0.265 RESID 277 (D): C 175.832 175.832 175.919 -0.087 RESID 277 (D): CA 54.497 54.497 54.549 -0.052 RESID 277 (D): CB 41.128 41.128 40.708 0.420 RESID 278 (E): N 125.411 125.411 125.547 -0.136 RESID 278 (E): HA 4.724 4.724 4.561 0.163 RESID 278 (E): C 174.468 174.468 175.330 -0.862 RESID 278 (E): CA 53.412 53.412 54.143 -0.731 RESID 278 (E): CB 30.265 30.265 29.595 0.670 RESID 279 (P): HA 4.401 4.401 4.383 0.018 RESID 279 (P): C 176.774 176.774 176.904 -0.130 RESID 279 (P): CA 63.222 63.222 64.112 -0.890 RESID 279 (P): CB 32.237 32.237 32.277 -0.040 RESID 280 (S): N 115.767 115.767 111.728 4.039 RESID 280 (S): HA 4.400 4.400 4.773 -0.373 RESID 280 (S): C 174.367 174.367 173.238 1.129 RESID 280 (S): CA 58.311 58.311 58.166 0.145 RESID 280 (S): CB 63.731 63.731 64.473 -0.742 RESID 281 (L): N 123.948 123.948 119.985 3.963 RESID 281 (L): HA 4.376 4.376 3.980 0.396 RESID 281 (L): C 176.913 176.913 175.796 1.117 RESID 281 (L): CA 55.022 55.022 56.120 -1.098 RESID 281 (L): CB 42.499 42.499 39.681 2.818 RESID 282 (E): N 121.552 121.552 112.725 8.827 RESID 282 (E): HA 4.247 4.247 4.076 0.171 RESID 282 (E): C 174.914 174.914 175.382 -0.468 RESID 282 (E): CA 56.369 56.369 57.646 -1.277 RESID 282 (E): CB 30.657 30.657 28.064 2.593 N HA C CA CB H RESID 97 (S): -2.607 0.107 -0.506 -1.854 0.700 ----- RESID 98 (P): ----- 0.025 -0.911 -2.243 1.060 ----- RESID 99 (T): -1.895 -0.126 -0.400 -3.655 2.063 ----- RESID 100 (L): 2.008 -0.016 -0.197 0.453 0.575 ----- RESID 101 (Q): -0.684 -0.095 -0.633 0.908 -0.561 ----- RESID 102 (W): 3.924 -0.250 0.030 3.981 0.940 ----- RESID 103 (Q): -3.463 0.786 -0.710 1.826 -0.193 ----- RESID 104 (Q): -1.227 0.023 1.833 0.085 -0.301 ----- RESID 105 (Q): 1.965 0.197 0.547 0.013 0.071 ----- RESID 106 (Q): -1.721 -0.175 1.524 -1.195 -2.095 ----- RESID 107 (V): 1.620 -0.171 -0.041 2.168 0.089 ----- RESID 108 (A): 2.065 0.292 1.604 0.042 -0.112 ----- RESID 109 (Q): -0.802 0.032 0.484 0.129 -0.039 ----- RESID 110 (F): 0.604 0.303 -0.280 -1.208 0.848 ----- RESID 111 (S): -0.089 -0.308 0.420 0.516 -0.295 ----- RESID 112 (T): -1.143 -0.152 -0.399 0.370 -0.249 ----- RESID 113 (V): 3.554 -0.123 0.593 1.077 0.694 ----- RESID 114 (R): 0.258 -0.264 0.547 0.445 0.698 ----- RESID 115 (Q): 1.409 0.040 0.622 0.306 -0.109 ----- RESID 116 (N): 1.284 -0.042 0.614 0.414 -0.813 ----- RESID 117 (V): 4.489 0.062 1.860 1.163 -0.229 ----- RESID 118 (N): -1.084 -0.193 0.181 0.818 0.436 ----- RESID 119 (K): -0.951 -0.055 -0.100 -0.619 0.405 ----- RESID 120 (H): -2.473 0.297 -1.283 -1.232 1.820 ----- RESID 121 (R): 1.313 0.142 -0.229 1.016 0.159 ----- RESID 122 (S): -1.248 -0.122 0.275 0.389 -0.631 ----- RESID 123 (H): 0.438 -0.117 0.776 0.269 -0.287 ----- RESID 124 (W): -0.082 0.377 -0.201 1.169 0.489 ----- RESID 125 (K): -0.088 0.029 -0.852 -0.294 0.090 ----- RESID 126 (S): -2.160 -0.077 0.395 0.167 0.935 ----- RESID 127 (Q): 1.095 -0.544 0.971 -0.029 -1.438 ----- RESID 128 (Q): 4.264 -0.209 0.350 1.457 0.004 ----- RESID 129 (L): 3.890 0.465 1.216 -1.954 3.048 ----- RESID 130 (D): 2.688 0.082 1.351 0.381 -0.969 ----- RESID 131 (S): 1.499 0.579 0.534 -0.758 -0.458 ----- RESID 132 (N): 5.858 -0.075 0.463 0.568 -2.384 ----- RESID 133 (V): 4.271 0.357 -0.062 -0.589 1.474 ----- RESID 134 (T): 6.002 -0.248 0.350 -1.508 -0.480 ----- RESID 135 (M): 2.555 -0.713 -0.033 1.803 -2.221 ----- RESID 136 (P): ----- 0.124 0.490 -1.306 -1.053 ----- RESID 137 (K): -3.960 0.515 1.892 -0.342 -0.943 ----- RESID 138 (S): 2.167 -0.156 -0.182 1.835 -0.272 ----- RESID 139 (E): -0.975 0.153 -0.460 0.239 0.147 ----- RESID 140 (D): 2.192 -0.212 -1.903 -0.630 -0.998 ----- RESID 141 (E): 5.889 -1.811 -0.600 -1.090 -0.104 ----- RESID 142 (E): -2.354 -0.058 0.437 0.308 -0.111 ----- RESID 143 (G): 1.178 ----- 2.009 1.147 ----- ----- RESID 144 (W): -1.059 -0.179 0.816 3.094 1.036 ----- RESID 145 (K): 0.052 -0.350 -0.551 0.718 0.292 ----- RESID 146 (K): -2.327 -0.192 0.863 0.324 0.634 ----- RESID 147 (F): 2.734 -0.015 -1.863 0.491 1.002 ----- RESID 148 (C): -2.386 -0.269 -0.046 0.524 -1.035 ----- RESID 149 (L): -5.997 0.309 0.402 0.448 0.688 ----- RESID 150 (G): -1.724 ----- -2.395 -2.479 ----- ----- RESID 151 (E): 1.152 ----- ----- ----- ----- ----- RESID 152 (K): ----- 0.032 0.090 -0.074 0.349 ----- RESID 153 (L): 1.000 0.309 0.394 -1.129 0.618 ----- RESID 154 (C): 0.178 0.357 -2.148 0.372 0.335 ----- RESID 155 (A): 0.956 0.294 -1.191 -1.824 0.526 ----- RESID 156 (D): 1.383 0.085 -2.560 -1.749 0.097 ----- RESID 157 (G): 1.194 ----- -0.358 -0.903 ----- ----- RESID 158 (A): 1.403 -0.078 1.056 0.159 -1.444 ----- RESID 159 (V): -2.264 0.219 1.063 -1.558 2.613 ----- RESID 160 (G): -2.597 ----- -0.527 -2.171 ----- ----- RESID 161 (P): ----- 0.006 1.189 -0.280 2.398 ----- RESID 162 (A): -1.604 0.034 0.196 -0.847 -0.357 ----- RESID 163 (T): -2.994 0.212 -1.998 -3.408 0.923 ----- RESID 164 (N): 1.802 -0.007 0.397 -0.326 -0.297 ----- RESID 165 (E): 2.786 0.194 1.055 -0.655 2.107 ----- RESID 166 (S): 1.508 0.231 -0.433 -0.617 -0.262 ----- RESID 167 (P): ----- 0.173 0.248 -0.913 0.013 ----- RESID 168 (G): 3.988 ----- -0.281 0.493 ----- ----- RESID 169 (I): -0.769 0.097 -0.086 -2.110 0.489 ----- RESID 170 (D): 9.323 -0.064 -0.827 -1.406 0.331 ----- RESID 171 (Y): 1.578 -0.169 -0.363 -1.405 -0.643 ----- RESID 172 (V): 0.376 -0.159 ----- 0.837 0.456 ----- RESID 173 (Q): 2.871 -0.316 ----- 3.061 -0.052 ----- RESID 174 (I): -6.339 0.242 -1.077 1.146 0.880 ----- RESID 175 (G): 3.723 ----- -1.259 -1.136 ----- ----- RESID 176 (F): 0.959 -0.511 2.492 ----- 0.180 ----- RESID 178 (P): ----- ----- -1.582 -1.942 -6.240 ----- RESID 179 (L): 1.765 -0.811 0.318 1.005 -4.651 ----- RESID 180 (L): 9.502 -0.163 ----- 0.782 -1.378 ----- RESID 181 (S): ----- ----- -1.495 -0.277 -0.176 ----- RESID 182 (I): -2.150 0.391 -0.312 -0.132 1.721 ----- RESID 183 (V): -9.491 0.435 2.065 -1.244 -0.178 ----- RESID 184 (S): 2.208 -0.038 -1.090 1.385 0.091 ----- RESID 185 (R): -3.659 -0.081 0.151 0.043 0.562 ----- RESID 186 (M): -0.127 0.017 0.256 -0.344 1.250 ----- RESID 187 (N): 2.429 -0.074 -1.698 -1.272 -2.675 ----- RESID 188 (Q): -5.956 -0.213 1.371 0.402 -0.179 ----- RESID 189 (A): 2.137 -0.106 0.945 0.247 -0.579 ----- RESID 190 (T): 1.299 -0.209 -1.930 0.990 -0.400 ----- RESID 191 (V): 1.758 -0.405 -0.142 1.872 0.466 ----- RESID 192 (T): -2.956 -0.521 -1.219 1.058 -0.397 ----- RESID 193 (S): 0.690 -0.544 -2.825 1.216 5.094 ----- RESID 194 (V): -1.359 -0.468 1.464 3.143 -1.015 ----- RESID 195 (L): -0.508 -0.033 1.083 0.677 -0.071 ----- RESID 196 (E): 4.415 0.455 -0.922 0.367 -0.756 ----- RESID 197 (Y): 3.304 0.234 1.940 -0.481 -0.463 ----- RESID 198 (L): -3.449 0.154 0.498 0.163 -0.199 ----- RESID 199 (S): 2.439 0.138 1.140 1.684 -0.378 ----- RESID 200 (N): 2.928 0.306 2.924 0.250 -1.792 ----- RESID 201 (W): 3.351 0.226 1.553 1.353 -0.637 ----- RESID 202 (F): 5.181 0.377 1.210 -3.625 -2.059 ----- RESID 203 (G): -0.071 ----- -0.766 1.106 ----- ----- RESID 204 (E): -3.218 0.522 0.304 -1.647 2.618 ----- RESID 205 (R): 1.164 0.469 -1.148 -2.439 1.696 ----- RESID 206 (D): -4.392 0.258 -1.484 -0.178 0.199 ----- RESID 207 (F): 4.579 -0.063 0.148 1.460 4.044 ----- RESID 208 (T): -2.208 1.395 -0.512 -4.925 1.495 ----- RESID 209 (P): ----- 0.007 -0.909 0.166 0.210 ----- RESID 210 (E): -1.684 -0.302 0.268 2.249 -0.184 ----- RESID 211 (L): -2.593 -0.329 -0.968 0.051 0.131 ----- RESID 212 (G): -0.384 ----- -1.514 1.753 ----- ----- RESID 213 (R): -3.194 -1.343 0.754 0.400 -0.786 ----- RESID 214 (W): -2.721 -0.503 0.700 4.029 -0.204 ----- RESID 215 (L): -2.736 0.503 -0.098 0.867 0.505 ----- RESID 216 (Y): 0.702 -0.307 -1.143 1.012 2.758 ----- RESID 217 (A): -2.592 -0.092 -0.277 0.561 2.657 ----- RESID 218 (L): -0.414 0.176 1.874 0.893 -0.449 ----- RESID 219 (L): 1.383 -0.070 0.693 1.500 -0.579 ----- RESID 220 (A): -2.580 -0.521 -0.997 -0.121 -1.009 ----- RESID 221 (C): -0.341 -0.157 1.557 3.100 0.867 ----- RESID 222 (L): 0.320 -0.069 1.181 0.781 -0.104 ----- RESID 223 (E): 2.546 -0.335 -0.584 1.631 -0.332 ----- RESID 224 (K): 0.544 0.338 0.930 -2.321 1.569 ----- RESID 225 (P): ----- 0.109 -0.672 -1.133 2.181 ----- RESID 226 (L): -0.558 0.016 1.130 0.419 0.974 ----- RESID 227 (L): -0.601 0.274 -0.281 -0.519 -1.375 ----- RESID 228 (P): ----- 0.176 0.610 0.240 0.248 ----- RESID 229 (E): -1.887 -0.039 -0.115 0.538 -0.319 ----- RESID 230 (A): -1.797 -0.053 -1.309 -0.179 1.541 ----- RESID 231 (H): 0.250 -0.373 -1.204 -0.190 0.275 ----- RESID 232 (S): -4.788 -0.129 0.740 -0.772 -0.372 ----- RESID 233 (L): 0.432 0.142 1.694 0.060 0.860 ----- RESID 234 (I): -1.889 0.621 0.066 1.360 -0.171 ----- RESID 235 (R): 2.422 -0.029 -0.353 0.704 ----- ----- RESID 236 (Q): 1.918 -0.006 0.007 0.075 -0.327 ----- RESID 237 (L): 4.908 0.191 0.561 0.414 1.474 ----- RESID 238 (A): 0.206 0.008 -0.001 0.801 0.056 ----- RESID 239 (R): 2.605 -0.073 0.518 1.520 -0.066 ----- RESID 240 (R): 2.421 ----- 0.368 -0.470 ----- ----- RESID 241 (C): -1.930 -0.108 -0.220 3.319 0.806 ----- RESID 242 (S): -0.224 -0.118 ----- -0.298 -0.273 ----- RESID 243 (E): 0.833 -0.044 0.760 0.310 0.405 ----- RESID 244 (V): -0.434 0.006 -0.012 -0.194 0.521 ----- RESID 245 (R): 2.489 -0.342 -0.893 0.676 0.805 ----- RESID 246 (L): -2.220 0.084 0.271 0.238 0.316 ----- RESID 247 (L): -0.070 0.130 0.132 -0.654 -0.025 ----- RESID 248 (V): -0.586 0.234 -0.198 -1.250 0.043 ----- RESID 249 (D): -1.212 0.021 -0.086 -0.304 0.574 ----- RESID 250 (S): -1.587 0.016 0.044 0.822 0.776 ----- RESID 251 (K): -3.700 -0.049 -1.765 -0.944 -0.387 ----- RESID 252 (D): 0.733 -0.042 -0.783 -0.164 -0.816 ----- RESID 253 (D): 2.914 0.237 ----- -1.815 3.161 ----- RESID 254 (E): 9.457 ----- ----- 1.669 -0.867 ----- RESID 255 (R): -0.162 -0.235 -0.232 0.403 ----- ----- RESID 256 (V): -5.410 -0.443 ----- 1.284 0.292 ----- RESID 257 (P): ----- -0.525 -0.635 -0.439 0.914 ----- RESID 258 (A): -2.787 -0.137 -1.021 0.090 2.859 ----- RESID 259 (L): -1.368 -0.054 -0.416 0.033 -0.572 ----- RESID 260 (N): -1.493 -0.212 1.024 -0.293 -0.506 ----- RESID 261 (L): 1.366 0.002 -1.757 -2.505 -0.211 ----- RESID 262 (L): -1.514 -0.069 0.094 1.224 0.834 ----- RESID 263 (I): -0.083 -0.367 0.568 2.782 2.692 ----- RESID 264 (C): 1.087 0.365 -0.960 -1.518 -0.540 ----- RESID 265 (L): -2.466 0.036 1.641 0.456 -1.107 ----- RESID 266 (V): -0.610 0.117 ----- 1.563 0.598 ----- RESID 267 (S): -2.077 -0.169 -0.266 -1.373 0.723 ----- RESID 268 (R): -2.498 0.317 -1.003 -1.762 0.411 ----- RESID 269 (Y): -1.267 0.141 -0.824 0.836 0.244 ----- RESID 270 (F): -1.262 -0.017 0.651 -1.155 -1.540 ----- RESID 271 (D): -0.831 0.106 -0.487 0.838 1.122 ----- RESID 272 (Q): -0.791 0.381 0.023 -3.750 -1.503 ----- RESID 273 (R): -0.623 -0.293 -0.148 1.909 0.585 ----- RESID 274 (D): -1.865 -0.179 -0.654 -1.032 -1.945 ----- RESID 275 (L): 0.741 -0.070 0.387 -0.149 -2.102 ----- RESID 276 (A): -2.316 0.101 0.916 -0.394 0.799 ----- RESID 277 (D): -2.567 0.265 -0.087 -0.052 0.420 ----- RESID 278 (E): -0.136 0.163 -0.862 -0.731 0.670 ----- RESID 279 (P): ----- 0.018 -0.130 -0.890 -0.040 ----- RESID 280 (S): 4.039 -0.373 1.129 0.145 -0.742 ----- RESID 281 (L): 3.963 0.396 1.117 -1.098 2.818 ----- RESID 282 (E): 8.827 0.171 -0.468 -1.277 2.593 ----- DATA CS_STAT_INFO N RMS: 2.923 ppm Count: 173 Average Difference: -0.233 +/- 2.922 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 181 Average Difference: -0.000 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 177 Average Difference: -0.017 +/- 1.024 ppm DATA CS_STAT_INFO CA RMS: 1.406 ppm Count: 184 Average Difference: -0.027 +/- 1.409 ppm DATA CS_STAT_INFO CB RMS: 1.345 ppm Count: 174 Average Difference: -0.167 +/- 1.338 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 96 (Y): HA 4.500 4.500 4.578 -0.078 RESID 96 (Y): C 175.185 175.185 174.886 0.299 RESID 96 (Y): CA 57.577 57.577 57.973 -0.396 RESID 96 (Y): CB 38.975 38.975 38.803 0.172 RESID 97 (S): N 117.165 117.165 121.033 -3.868 RESID 97 (S): HA 4.445 4.445 4.435 0.010 RESID 97 (S): C 172.747 172.747 173.576 -0.829 RESID 97 (S): CA 56.428 56.428 58.244 -1.816 RESID 97 (S): CB 63.554 63.554 62.437 1.117 RESID 98 (P): HA 4.608 4.608 4.447 0.161 RESID 98 (P): C 177.281 177.281 178.163 -0.882 RESID 98 (P): CA 62.243 62.243 64.801 -2.558 RESID 98 (P): CB 32.637 32.637 31.654 0.983 RESID 99 (T): N 113.440 113.440 113.992 -0.552 RESID 99 (T): HA 4.243 4.243 3.851 0.392 RESID 99 (T): C 175.850 175.850 175.707 0.143 RESID 99 (T): CA 61.853 61.853 64.871 -3.018 RESID 99 (T): CB 70.651 70.651 68.083 2.568 RESID 100 (L): N 122.812 122.812 122.121 0.691 RESID 100 (L): HA 4.096 4.096 3.946 0.150 RESID 100 (L): C 179.152 179.152 177.827 1.325 RESID 100 (L): CA 58.127 58.127 58.393 -0.266 RESID 100 (L): CB 41.270 41.270 41.777 -0.507 RESID 101 (Q): N 117.908 117.908 118.436 -0.528 RESID 101 (Q): HA 4.126 4.126 3.972 0.154 RESID 101 (Q): C 178.219 178.219 178.790 -0.571 RESID 101 (Q): CA 59.803 59.803 59.227 0.576 RESID 101 (Q): CB 28.137 28.137 28.384 -0.247 RESID 102 (W): N 121.784 121.784 119.686 2.098 RESID 102 (W): HA 4.155 4.155 4.493 -0.338 RESID 102 (W): C 178.685 178.685 178.700 -0.015 RESID 102 (W): CA 62.579 62.579 59.353 3.226 RESID 102 (W): CB 29.029 29.029 28.904 0.125 RESID 103 (Q): N 117.024 117.024 118.721 -1.697 RESID 103 (Q): HA 3.980 3.980 3.911 0.069 RESID 103 (Q): C 178.050 178.050 178.409 -0.359 RESID 103 (Q): CA 60.048 60.048 59.025 1.023 RESID 103 (Q): CB 27.808 27.808 28.605 -0.797 RESID 104 (Q): N 117.440 117.440 118.936 -1.496 RESID 104 (Q): HA 3.918 3.918 3.973 -0.055 RESID 104 (Q): C 179.675 179.675 178.630 1.045 RESID 104 (Q): CA 59.003 59.003 58.854 0.149 RESID 104 (Q): CB 28.017 28.017 28.541 -0.524 RESID 105 (Q): N 120.643 120.643 116.162 4.481 RESID 105 (Q): HA 4.048 4.048 3.879 0.169 RESID 105 (Q): C 178.973 178.973 178.347 0.626 RESID 105 (Q): CA 58.756 58.756 59.024 -0.268 RESID 105 (Q): CB 27.881 27.881 27.829 0.052 RESID 106 (Q): N 117.528 117.528 118.630 -1.102 RESID 106 (Q): HA 3.899 3.899 4.061 -0.162 RESID 106 (Q): C 180.383 180.383 178.323 2.060 RESID 106 (Q): CA 57.248 57.248 58.315 -1.067 RESID 106 (Q): CB 25.974 25.974 28.085 -2.111 RESID 107 (V): N 122.091 122.091 120.013 2.078 RESID 107 (V): HA 3.510 3.510 3.607 -0.097 RESID 107 (V): C 177.335 177.335 177.742 -0.407 RESID 107 (V): CA 67.461 67.461 64.744 2.717 RESID 107 (V): CB 31.668 31.668 31.198 0.470 RESID 108 (A): N 123.158 123.158 121.321 1.837 RESID 108 (A): HA 4.214 4.214 3.897 0.317 RESID 108 (A): C 181.095 181.095 179.619 1.476 RESID 108 (A): CA 55.399 55.399 55.487 -0.088 RESID 108 (A): CB 17.894 17.894 18.043 -0.149 RESID 109 (Q): N 117.356 117.356 117.773 -0.417 RESID 109 (Q): HA 4.130 4.130 4.172 -0.042 RESID 109 (Q): C 178.527 178.527 178.276 0.251 RESID 109 (Q): CA 58.554 58.554 58.616 -0.062 RESID 109 (Q): CB 28.292 28.292 28.579 -0.287 RESID 110 (F): N 121.228 121.228 120.214 1.014 RESID 110 (F): HA 4.414 4.414 4.203 0.211 RESID 110 (F): C 177.032 177.032 178.199 -1.167 RESID 110 (F): CA 60.296 60.296 60.642 -0.346 RESID 110 (F): CB 39.876 39.876 38.645 1.231 RESID 111 (S): N 113.322 113.322 114.011 -0.689 RESID 111 (S): HA 3.831 3.831 4.283 -0.452 RESID 111 (S): C 177.382 177.382 176.908 0.474 RESID 111 (S): CA 62.141 62.141 62.003 0.138 RESID 111 (S): CB 62.815 62.815 63.017 -0.202 RESID 112 (T): N 118.330 118.330 119.560 -1.230 RESID 112 (T): HA 3.919 3.919 4.180 -0.261 RESID 112 (T): C 176.028 176.028 176.611 -0.583 RESID 112 (T): CA 66.668 66.668 66.331 0.338 RESID 112 (T): CB 68.590 68.590 69.007 -0.417 RESID 113 (V): N 124.537 124.537 121.193 3.344 RESID 113 (V): HA 3.634 3.634 3.474 0.160 RESID 113 (V): C 178.449 178.449 177.585 0.864 RESID 113 (V): CA 67.193 67.193 66.811 0.382 RESID 113 (V): CB 31.856 31.856 31.430 0.426 RESID 114 (R): N 118.481 118.481 118.417 0.064 RESID 114 (R): HA 3.533 3.533 3.900 -0.367 RESID 114 (R): C 179.350 179.350 178.822 0.528 RESID 114 (R): CA 60.002 60.002 59.674 0.328 RESID 114 (R): CB 30.391 30.391 29.842 0.549 RESID 115 (Q): N 119.179 119.179 117.871 1.308 RESID 115 (Q): HA 4.089 4.089 4.025 0.064 RESID 115 (Q): C 178.700 178.700 178.242 0.458 RESID 115 (Q): CA 58.828 58.828 58.379 0.449 RESID 115 (Q): CB 28.230 28.230 28.359 -0.129 RESID 116 (N): N 120.054 120.054 118.939 1.115 RESID 116 (N): HA 4.334 4.334 4.298 0.036 RESID 116 (N): C 178.100 178.100 177.324 0.776 RESID 116 (N): CA 56.052 56.052 55.986 0.066 RESID 116 (N): CB 37.526 37.526 37.961 -0.435 RESID 117 (V): N 122.251 122.251 117.926 4.325 RESID 117 (V): HA 3.699 3.699 3.771 -0.072 RESID 117 (V): C 178.103 178.103 176.501 1.602 RESID 117 (V): CA 66.907 66.907 65.806 1.101 RESID 117 (V): CB 31.575 31.575 31.248 0.327 RESID 118 (N): N 116.050 116.050 116.733 -0.683 RESID 118 (N): HA 4.434 4.434 4.524 -0.090 RESID 118 (N): C 178.086 178.086 177.265 0.821 RESID 118 (N): CA 56.501 56.501 55.679 0.822 RESID 118 (N): CB 38.954 38.954 38.576 0.378 RESID 119 (K): N 119.425 119.425 119.185 0.240 RESID 119 (K): HA 4.043 4.043 4.102 -0.059 RESID 119 (K): C 178.586 178.586 179.205 -0.619 RESID 119 (K): CA 59.138 59.138 58.665 0.473 RESID 119 (K): CB 32.884 32.884 32.406 0.478 RESID 120 (H): N 114.200 114.200 116.229 -2.029 RESID 120 (H): HA 5.122 5.122 4.652 0.470 RESID 120 (H): C 175.955 175.955 177.352 -1.397 RESID 120 (H): CA 56.461 56.461 56.231 0.230 RESID 120 (H): CB 31.124 31.124 28.932 2.192 RESID 121 (R): N 122.648 122.648 121.233 1.415 RESID 121 (R): HA 4.262 4.262 4.237 0.025 RESID 121 (R): C 177.934 177.934 178.233 -0.299 RESID 121 (R): CA 61.263 61.263 60.151 1.112 RESID 121 (R): CB 30.398 30.398 30.053 0.345 RESID 122 (S): N 112.283 112.283 113.174 -0.891 RESID 122 (S): HA 4.101 4.101 4.277 -0.176 RESID 122 (S): C 176.528 176.528 176.328 0.200 RESID 122 (S): CA 61.974 61.974 60.861 1.113 RESID 122 (S): CB 62.389 62.389 63.045 -0.656 RESID 123 (H): N 121.322 121.322 119.793 1.529 RESID 123 (H): HA 4.086 4.086 4.340 -0.254 RESID 123 (H): C 177.890 177.890 177.478 0.412 RESID 123 (H): CA 59.262 59.262 58.944 0.318 RESID 123 (H): CB 29.235 29.235 29.322 -0.087 RESID 124 (W): N 120.217 120.217 120.999 -0.782 RESID 124 (W): HA 4.188 4.188 3.729 0.459 RESID 124 (W): C 178.275 178.275 178.104 0.171 RESID 124 (W): CA 60.368 60.368 59.509 0.859 RESID 124 (W): CB 29.688 29.688 29.263 0.425 RESID 125 (K): N 117.737 117.737 118.132 -0.395 RESID 125 (K): HA 4.085 4.085 4.054 0.031 RESID 125 (K): C 176.317 176.317 177.611 -1.294 RESID 125 (K): CA 58.549 58.549 58.189 0.360 RESID 125 (K): CB 32.244 32.244 32.124 0.120 RESID 126 (S): N 111.437 111.437 112.580 -1.143 RESID 126 (S): HA 4.404 4.404 4.449 -0.045 RESID 126 (S): C 174.663 174.663 174.382 0.281 RESID 126 (S): CA 58.816 58.816 58.560 0.256 RESID 126 (S): CB 64.064 64.064 63.399 0.665 RESID 127 (Q): N 121.065 121.065 119.201 1.864 RESID 127 (Q): HA 4.143 4.143 4.642 -0.499 RESID 127 (Q): C 175.675 175.675 173.993 1.682 RESID 127 (Q): CA 54.598 54.598 54.273 0.325 RESID 127 (Q): CB 29.016 29.016 32.899 -3.883 RESID 128 (Q): N 122.790 122.790 118.813 3.977 RESID 128 (Q): HA 4.168 4.168 4.527 -0.359 RESID 128 (Q): C 176.252 176.252 174.950 1.302 RESID 128 (Q): CA 56.279 56.279 54.949 1.330 RESID 128 (Q): CB 29.123 29.123 29.966 -0.843 RESID 129 (L): N 125.901 125.901 119.761 6.140 RESID 129 (L): HA 4.393 4.393 3.764 0.629 RESID 129 (L): C 177.327 177.327 175.883 1.444 RESID 129 (L): CA 54.367 54.367 55.959 -1.592 RESID 129 (L): CB 43.272 43.272 40.648 2.624 RESID 130 (D): N 123.337 123.337 116.182 7.155 RESID 130 (D): HA 4.527 4.527 4.514 0.013 RESID 130 (D): C 177.425 177.425 175.815 1.610 RESID 130 (D): CA 55.088 55.088 54.194 0.894 RESID 130 (D): CB 41.968 41.968 42.587 -0.619 RESID 131 (S): N 117.891 117.891 112.993 4.898 RESID 131 (S): HA 4.202 4.202 3.765 0.437 RESID 131 (S): C 174.632 174.632 173.605 1.027 RESID 131 (S): CA 60.465 60.465 59.977 0.488 RESID 131 (S): CB 63.170 63.170 63.739 -0.569 RESID 132 (N): N 118.046 118.046 112.378 5.668 RESID 132 (N): HA 4.672 4.672 4.604 0.068 RESID 132 (N): C 174.753 174.753 174.861 -0.108 RESID 132 (N): CA 53.673 53.673 52.918 0.755 RESID 132 (N): CB 38.334 38.334 39.448 -1.114 RESID 133 (V): N 121.404 121.404 118.674 2.730 RESID 133 (V): HA 3.787 3.787 3.387 0.400 RESID 133 (V): C 174.893 174.893 174.445 0.448 RESID 133 (V): CA 62.549 62.549 62.966 -0.417 RESID 133 (V): CB 31.879 31.879 30.550 1.329 RESID 134 (T): N 123.751 123.751 116.272 7.479 RESID 134 (T): HA 4.231 4.231 4.344 -0.113 RESID 134 (T): C 173.798 173.798 173.957 -0.159 RESID 134 (T): CA 60.795 60.795 61.298 -0.503 RESID 134 (T): CB 69.548 69.548 69.628 -0.080 RESID 135 (M): N 126.730 126.730 126.444 0.286 RESID 135 (M): HA 3.330 3.330 4.333 -1.003 RESID 135 (M): C 172.995 172.995 174.391 -1.396 RESID 135 (M): CA 53.714 53.714 52.774 0.940 RESID 135 (M): CB 32.175 32.175 31.461 0.714 RESID 136 (P): HA 4.071 4.071 3.892 0.179 RESID 136 (P): C 175.496 175.496 175.694 -0.198 RESID 136 (P): CA 61.536 61.536 62.788 -1.252 RESID 136 (P): CB 30.477 30.477 31.867 -1.390 RESID 137 (K): N 120.647 120.647 119.607 1.040 RESID 137 (K): HA 4.252 4.252 3.848 0.404 RESID 137 (K): C 179.964 179.964 177.423 2.541 RESID 137 (K): CA 56.651 56.651 57.302 -0.651 RESID 137 (K): CB 32.293 32.293 33.135 -0.842 RESID 138 (S): N 118.929 118.929 116.895 2.034 RESID 138 (S): HA 4.170 4.170 4.160 0.010 RESID 138 (S): C 175.171 175.171 175.239 -0.068 RESID 138 (S): CA 63.324 63.324 60.465 2.859 RESID 138 (S): CB 62.860 62.860 63.612 -0.752 RESID 139 (E): N 117.137 117.137 118.690 -1.553 RESID 139 (E): HA 4.372 4.372 4.347 0.025 RESID 139 (E): C 175.738 175.738 175.598 0.140 RESID 139 (E): CA 57.543 57.543 56.913 0.630 RESID 139 (E): CB 28.801 28.801 30.087 -1.286 RESID 140 (D): N 121.275 121.275 120.103 1.172 RESID 140 (D): HA 4.626 4.626 4.843 -0.217 RESID 140 (D): C 173.775 173.775 175.921 -2.146 RESID 140 (D): CA 52.445 52.445 52.994 -0.549 RESID 140 (D): CB 39.864 39.864 39.147 0.717 RESID 141 (E): N 127.790 127.790 121.321 6.469 RESID 141 (E): HA 2.317 2.317 3.826 -1.509 RESID 141 (E): C 177.695 177.695 177.965 -0.270 RESID 141 (E): CA 59.241 59.241 59.536 -0.295 RESID 141 (E): CB 29.779 29.779 29.757 0.022 RESID 142 (E): N 116.405 116.405 118.814 -2.409 RESID 142 (E): HA 3.921 3.921 3.997 -0.076 RESID 142 (E): C 179.454 179.454 178.723 0.731 RESID 142 (E): CA 58.891 58.891 58.508 0.383 RESID 142 (E): CB 29.018 29.018 28.524 0.493 RESID 143 (G): N 108.715 108.715 107.748 0.967 RESID 143 (G): C 177.624 177.624 175.931 1.693 RESID 143 (G): CA 47.291 47.291 46.559 0.732 RESID 144 (W): N 123.257 123.257 122.730 0.527 RESID 144 (W): HA 4.178 4.178 4.469 -0.291 RESID 144 (W): C 178.411 178.411 178.866 -0.455 RESID 144 (W): CA 61.970 61.970 60.854 1.116 RESID 144 (W): CB 30.110 30.110 29.288 0.823 RESID 145 (K): N 119.430 119.430 118.959 0.471 RESID 145 (K): HA 3.467 3.467 4.002 -0.535 RESID 145 (K): C 177.648 177.648 179.018 -1.370 RESID 145 (K): CA 61.396 61.396 59.852 1.544 RESID 145 (K): CB 32.320 32.320 31.996 0.324 RESID 146 (K): N 116.685 116.685 119.646 -2.961 RESID 146 (K): HA 3.753 3.753 4.050 -0.297 RESID 146 (K): C 179.491 179.491 179.238 0.253 RESID 146 (K): CA 59.467 59.467 59.333 0.134 RESID 146 (K): CB 32.554 32.554 32.518 0.036 RESID 147 (F): N 122.791 122.791 120.546 2.245 RESID 147 (F): HA 4.148 4.148 4.228 -0.080 RESID 147 (F): C 175.416 175.416 177.048 -1.632 RESID 147 (F): CA 61.782 61.782 60.748 1.034 RESID 147 (F): CB 40.396 40.396 39.481 0.915 RESID 148 (C): N 113.276 113.276 116.898 -3.622 RESID 148 (C): HA 4.021 4.021 4.062 -0.041 RESID 148 (C): C 175.146 175.146 175.961 -0.815 RESID 148 (C): CA 62.265 62.265 62.060 0.205 RESID 148 (C): CB 27.880 27.880 28.021 -0.141 RESID 149 (L): N 112.756 112.756 118.432 -5.676 RESID 149 (L): HA 4.218 4.218 3.059 1.159 RESID 149 (L): C 177.534 177.534 176.437 1.097 RESID 149 (L): CA 54.252 54.252 55.861 -1.609 RESID 149 (L): CB 41.974 41.974 42.842 -0.868 RESID 150 (G): N 107.092 107.092 106.402 0.690 RESID 150 (G): C 173.375 173.375 172.464 0.911 RESID 150 (G): CA 44.666 44.666 44.714 -0.048 RESID 151 (E): N 118.364 118.364 120.501 -2.137 RESID 152 (K): HA 4.106 4.106 4.104 0.002 RESID 152 (K): C 178.231 178.231 177.491 0.740 RESID 152 (K): CA 58.885 58.885 58.791 0.094 RESID 152 (K): CB 32.213 32.213 31.955 0.258 RESID 153 (L): N 119.657 119.657 118.215 1.442 RESID 153 (L): HA 4.385 4.385 4.087 0.298 RESID 153 (L): C 178.463 178.463 178.380 0.083 RESID 153 (L): CA 56.188 56.188 56.731 -0.543 RESID 153 (L): CB 42.157 42.157 41.774 0.383 RESID 154 (C): N 116.158 116.158 116.960 -0.802 RESID 154 (C): HA 4.548 4.548 4.346 0.202 RESID 154 (C): C 174.526 174.526 175.925 -1.399 RESID 154 (C): CA 60.472 60.472 59.998 0.474 RESID 154 (C): CB 27.945 27.945 27.976 -0.031 RESID 155 (A): N 124.147 124.147 123.484 0.663 RESID 155 (A): HA 4.380 4.380 4.288 0.092 RESID 155 (A): C 177.391 177.391 176.039 1.352 RESID 155 (A): CA 52.727 52.727 53.211 -0.484 RESID 155 (A): CB 19.354 19.354 16.733 2.621 RESID 156 (D): N 119.603 119.603 119.791 -0.188 RESID 156 (D): HA 4.608 4.608 4.567 0.041 RESID 156 (D): C 176.796 176.796 177.482 -0.686 RESID 156 (D): CA 54.630 54.630 55.030 -0.400 RESID 156 (D): CB 41.169 41.169 41.571 -0.402 RESID 157 (G): N 109.205 109.205 110.315 -1.110 RESID 157 (G): C 173.865 173.865 174.694 -0.829 RESID 157 (G): CA 45.414 45.414 46.592 -1.178 RESID 158 (A): N 123.588 123.588 121.396 2.192 RESID 158 (A): HA 4.371 4.371 4.373 -0.002 RESID 158 (A): C 177.642 177.642 176.243 1.399 RESID 158 (A): CA 52.464 52.464 52.301 0.163 RESID 158 (A): CB 19.364 19.364 21.076 -1.712 RESID 159 (V): N 118.925 118.925 121.247 -2.322 RESID 159 (V): HA 4.172 4.172 3.804 0.368 RESID 159 (V): C 176.331 176.331 176.012 0.319 RESID 159 (V): CA 62.091 62.091 64.463 -2.372 RESID 159 (V): CB 32.935 32.935 30.056 2.879 RESID 160 (G): N 112.655 112.655 115.203 -2.548 RESID 160 (G): C 171.620 171.620 173.328 -1.708 RESID 160 (G): CA 44.473 44.473 46.271 -1.798 RESID 161 (P): HA 4.422 4.422 4.278 0.144 RESID 161 (P): C 176.808 176.808 176.309 0.499 RESID 161 (P): CA 63.101 63.101 64.108 -1.007 RESID 161 (P): CB 32.203 32.203 31.830 0.373 RESID 162 (A): N 124.348 124.348 119.881 4.467 RESID 162 (A): HA 4.380 4.380 4.572 -0.192 RESID 162 (A): C 178.026 178.026 176.450 1.576 RESID 162 (A): CA 52.450 52.450 52.076 0.374 RESID 162 (A): CB 19.240 19.240 19.684 -0.444 RESID 163 (T): N 113.128 113.128 118.336 -5.208 RESID 163 (T): HA 4.328 4.328 4.216 0.112 RESID 163 (T): C 174.355 174.355 174.195 0.160 RESID 163 (T): CA 61.670 61.670 61.636 0.034 RESID 163 (T): CB 69.971 69.971 69.734 0.237 RESID 164 (N): N 120.319 120.319 120.293 0.026 RESID 164 (N): HA 4.697 4.697 4.537 0.160 RESID 164 (N): C 174.988 174.988 173.922 1.066 RESID 164 (N): CA 53.427 53.427 54.105 -0.678 RESID 164 (N): CB 38.927 38.927 37.671 1.256 RESID 165 (E): N 120.868 120.868 119.315 1.553 RESID 165 (E): HA 4.289 4.289 4.458 -0.169 RESID 165 (E): C 176.177 176.177 175.082 1.095 RESID 165 (E): CA 56.577 56.577 55.397 1.180 RESID 165 (E): CB 30.417 30.417 29.898 0.519 RESID 166 (S): N 117.833 117.833 117.135 0.698 RESID 166 (S): HA 4.740 4.740 4.237 0.503 RESID 166 (S): C 172.694 172.694 173.141 -0.447 RESID 166 (S): CA 56.198 56.198 57.821 -1.623 RESID 166 (S): CB 63.407 63.407 63.298 0.109 RESID 167 (P): HA 4.429 4.429 4.239 0.190 RESID 167 (P): C 177.265 177.265 176.758 0.507 RESID 167 (P): CA 63.422 63.422 63.857 -0.435 RESID 167 (P): CB 32.082 32.082 31.672 0.410 RESID 168 (G): N 108.837 108.837 105.357 3.480 RESID 168 (G): C 173.590 173.590 174.865 -1.275 RESID 168 (G): CA 45.059 45.059 45.332 -0.273 RESID 169 (I): N 119.691 119.691 120.885 -1.194 RESID 169 (I): HA 4.001 4.001 4.325 -0.324 RESID 169 (I): C 175.275 175.275 176.703 -1.428 RESID 169 (I): CA 60.878 60.878 60.237 0.641 RESID 169 (I): CB 38.625 38.625 37.505 1.120 RESID 170 (D): N 124.583 124.583 117.828 6.755 RESID 170 (D): HA 4.552 4.552 4.325 0.227 RESID 170 (D): C 176.515 176.515 177.449 -0.934 RESID 170 (D): CA 53.250 53.250 56.572 -3.322 RESID 170 (D): CB 40.985 40.985 39.369 1.616 RESID 171 (Y): N 122.414 122.414 119.130 3.284 RESID 171 (Y): HA 4.135 4.135 4.109 0.026 RESID 171 (Y): C 177.214 177.214 177.500 -0.286 RESID 171 (Y): CA 58.577 58.577 60.606 -2.030 RESID 171 (Y): CB 36.911 36.911 38.022 -1.111 RESID 172 (V): N 120.335 120.335 117.392 2.943 RESID 172 (V): HA 3.829 3.829 4.024 -0.195 RESID 172 (V): CA 64.861 64.861 62.797 2.064 RESID 172 (V): CB 31.768 31.768 29.459 2.309 RESID 173 (Q): N 118.304 118.304 116.711 1.593 RESID 173 (Q): HA 4.200 4.200 4.322 -0.122 RESID 173 (Q): CA 57.939 57.939 55.939 2.000 RESID 173 (Q): CB 29.689 29.689 28.723 0.966 RESID 174 (I): N 114.015 114.015 119.537 -5.522 RESID 174 (I): HA 4.394 4.394 4.238 0.156 RESID 174 (I): C 175.688 175.688 176.294 -0.606 RESID 174 (I): CA 61.928 61.928 61.993 -0.065 RESID 174 (I): CB 39.316 39.316 40.109 -0.793 RESID 175 (G): N 112.321 112.321 107.653 4.668 RESID 175 (G): C 172.615 172.615 172.465 0.150 RESID 175 (G): CA 44.282 44.282 45.261 -0.979 RESID 176 (F): N 122.188 122.188 120.645 1.543 RESID 176 (F): HA 4.188 4.188 4.999 -0.811 RESID 176 (F): C 176.978 176.978 174.429 2.549 RESID 176 (F): CB 38.848 38.848 39.434 -0.586 RESID 178 (P): C 174.133 174.133 175.597 -1.464 RESID 178 (P): CA 61.575 61.575 63.080 -1.505 RESID 178 (P): CB 25.894 25.894 32.045 -6.151 RESID 179 (L): N 123.609 123.609 121.399 2.210 RESID 179 (L): HA 3.950 3.950 4.787 -0.837 RESID 179 (L): C 178.367 178.367 177.808 0.559 RESID 179 (L): CA 54.063 54.063 53.495 0.569 RESID 179 (L): CB 40.990 40.990 45.780 -4.790 RESID 180 (L): N 128.572 128.572 119.400 9.172 RESID 180 (L): HA 3.828 3.828 4.085 -0.257 RESID 180 (L): CA 58.807 58.807 57.989 0.818 RESID 180 (L): CB 40.276 40.276 41.799 -1.523 RESID 181 (S): C 174.642 174.642 176.107 -1.465 RESID 181 (S): CA 60.987 60.987 60.786 0.201 RESID 181 (S): CB 61.741 61.741 61.707 0.034 RESID 182 (I): N 119.605 119.605 121.662 -2.057 RESID 182 (I): HA 4.149 4.149 3.762 0.387 RESID 182 (I): C 177.877 177.877 178.352 -0.475 RESID 182 (I): CA 64.361 64.361 64.877 -0.516 RESID 182 (I): CB 39.646 39.646 38.313 1.333 RESID 183 (V): N 110.797 110.797 118.694 -7.897 RESID 183 (V): HA 4.243 4.243 3.691 0.552 RESID 183 (V): C 179.893 179.893 178.577 1.316 RESID 183 (V): CA 65.075 65.075 65.904 -0.829 RESID 183 (V): CB 30.986 30.986 30.114 0.872 RESID 184 (S): N 115.563 115.563 116.300 -0.737 RESID 184 (S): HA 4.174 4.174 4.170 0.004 RESID 184 (S): C 173.984 173.984 175.568 -1.584 RESID 184 (S): CA 62.253 62.253 61.256 0.997 RESID 184 (S): CB 63.338 63.338 62.885 0.453 RESID 185 (R): N 116.202 116.202 120.172 -3.970 RESID 185 (R): HA 4.243 4.243 4.294 -0.051 RESID 185 (R): C 176.021 176.021 176.013 0.008 RESID 185 (R): CA 56.203 56.203 55.296 0.907 RESID 185 (R): CB 31.515 31.515 31.036 0.479 RESID 186 (M): N 119.479 119.479 119.461 0.018 RESID 186 (M): HA 4.416 4.416 4.308 0.108 RESID 186 (M): C 175.734 175.734 174.694 1.040 RESID 186 (M): CA 55.830 55.830 55.367 0.463 RESID 186 (M): CB 34.738 34.738 33.769 0.969 RESID 187 (N): N 123.186 123.186 119.839 3.347 RESID 187 (N): HA 4.750 4.750 4.738 0.012 RESID 187 (N): C 175.022 175.022 176.586 -1.564 RESID 187 (N): CA 51.625 51.625 52.919 -1.294 RESID 187 (N): CB 37.533 37.533 40.076 -2.543 RESID 188 (Q): N 117.929 117.929 124.259 -6.330 RESID 188 (Q): HA 3.893 3.893 4.077 -0.184 RESID 188 (Q): C 178.714 178.714 177.227 1.487 RESID 188 (Q): CA 59.063 59.063 58.686 0.377 RESID 188 (Q): CB 28.347 28.347 28.519 -0.172 RESID 189 (A): N 123.962 123.962 121.981 1.981 RESID 189 (A): HA 4.044 4.044 4.119 -0.075 RESID 189 (A): C 180.198 180.198 178.884 1.314 RESID 189 (A): CA 55.111 55.111 54.557 0.554 RESID 189 (A): CB 17.659 17.659 18.514 -0.855 RESID 190 (T): N 117.279 117.279 114.816 2.463 RESID 190 (T): HA 3.710 3.710 3.897 -0.187 RESID 190 (T): C 174.750 174.750 176.642 -1.892 RESID 190 (T): CA 67.393 67.393 65.747 1.646 RESID 190 (T): CB 68.105 68.105 68.234 -0.129 RESID 191 (V): N 122.239 122.239 120.497 1.742 RESID 191 (V): HA 3.186 3.186 3.628 -0.442 RESID 191 (V): C 176.882 176.882 177.350 -0.468 RESID 191 (V): CA 67.527 67.527 65.886 1.641 RESID 191 (V): CB 32.123 32.123 31.034 1.089 RESID 192 (T): N 111.894 111.894 114.922 -3.028 RESID 192 (T): HA 3.459 3.459 4.021 -0.562 RESID 192 (T): C 175.666 175.666 177.453 -1.787 RESID 192 (T): CA 67.533 67.533 66.808 0.725 RESID 192 (T): CB 68.248 68.248 68.268 -0.020 RESID 193 (S): N 118.686 118.686 118.226 0.460 RESID 193 (S): HA 3.713 3.713 4.246 -0.533 RESID 193 (S): C 173.226 173.226 176.726 -3.500 RESID 193 (S): CA 62.746 62.746 61.273 1.473 RESID 193 (S): CB 68.162 68.162 62.698 5.464 RESID 194 (V): N 120.000 120.000 121.848 -1.848 RESID 194 (V): HA 2.900 2.900 3.751 -0.851 RESID 194 (V): C 177.845 177.845 176.977 0.868 RESID 194 (V): CA 66.958 66.958 66.177 0.781 RESID 194 (V): CB 30.114 30.114 31.688 -1.574 RESID 195 (L): N 120.329 120.329 119.907 0.422 RESID 195 (L): HA 3.821 3.821 4.026 -0.205 RESID 195 (L): C 178.974 178.974 178.002 0.972 RESID 195 (L): CA 58.551 58.551 57.139 1.412 RESID 195 (L): CB 41.636 41.636 41.733 -0.097 RESID 196 (E): N 122.806 122.806 119.391 3.415 RESID 196 (E): HA 4.399 4.399 3.986 0.413 RESID 196 (E): C 178.134 178.134 178.565 -0.431 RESID 196 (E): CA 59.992 59.992 59.428 0.564 RESID 196 (E): CB 28.155 28.155 28.907 -0.752 RESID 197 (Y): N 120.410 120.410 121.392 -0.982 RESID 197 (Y): HA 4.657 4.657 4.275 0.382 RESID 197 (Y): C 179.872 179.872 177.541 2.331 RESID 197 (Y): CA 57.821 57.821 61.156 -3.334 RESID 197 (Y): CB 36.786 36.786 38.785 -1.998 RESID 198 (L): N 117.434 117.434 119.331 -1.897 RESID 198 (L): HA 4.226 4.226 3.958 0.268 RESID 198 (L): C 179.537 179.537 179.082 0.455 RESID 198 (L): CA 57.633 57.633 57.789 -0.156 RESID 198 (L): CB 40.866 40.866 41.183 -0.317 RESID 199 (S): N 117.148 117.148 113.084 4.064 RESID 199 (S): HA 4.345 4.345 4.229 0.116 RESID 199 (S): C 177.663 177.663 176.807 0.856 RESID 199 (S): CA 62.939 62.939 60.885 2.054 RESID 199 (S): CB 62.782 62.782 63.188 -0.406 RESID 200 (N): N 122.493 122.493 120.576 1.917 RESID 200 (N): HA 4.533 4.533 4.381 0.152 RESID 200 (N): C 178.804 178.804 176.696 2.108 RESID 200 (N): CA 55.638 55.638 55.498 0.140 RESID 200 (N): CB 36.952 36.952 38.123 -1.171 RESID 201 (W): N 122.614 122.614 120.221 2.393 RESID 201 (W): HA 4.282 4.282 4.119 0.163 RESID 201 (W): C 177.974 177.974 176.193 1.781 RESID 201 (W): CA 61.575 61.575 60.535 1.040 RESID 201 (W): CB 29.515 29.515 29.732 -0.217 RESID 202 (F): N 117.552 117.552 113.687 3.865 RESID 202 (F): HA 4.523 4.523 4.352 0.171 RESID 202 (F): C 176.984 176.984 174.824 2.160 RESID 202 (F): CA 55.453 55.453 58.798 -3.345 RESID 202 (F): CB 34.368 34.368 39.734 -5.366 RESID 203 (G): N 105.565 105.565 109.282 -3.717 RESID 203 (G): C 173.537 173.537 173.650 -0.113 RESID 203 (G): CA 46.927 46.927 45.429 1.498 RESID 204 (E): N 114.625 114.625 119.548 -4.923 RESID 204 (E): HA 4.474 4.474 4.572 -0.098 RESID 204 (E): C 175.819 175.819 177.034 -1.215 RESID 204 (E): CA 55.343 55.343 55.274 0.069 RESID 204 (E): CB 31.802 31.802 29.887 1.915 RESID 205 (R): N 120.645 120.645 118.856 1.789 RESID 205 (R): HA 4.474 4.474 4.134 0.340 RESID 205 (R): C 173.825 173.825 175.457 -1.632 RESID 205 (R): CA 54.214 54.214 57.750 -3.536 RESID 205 (R): CB 32.010 32.010 29.812 2.198 RESID 206 (D): N 116.772 116.772 118.873 -2.101 RESID 206 (D): HA 4.815 4.815 3.893 0.922 RESID 206 (D): C 175.551 175.551 174.913 0.638 RESID 206 (D): CA 52.886 52.886 53.713 -0.827 RESID 206 (D): CB 42.347 42.347 41.574 0.773 RESID 207 (F): N 119.579 119.579 116.836 2.743 RESID 207 (F): HA 4.032 4.032 4.757 -0.725 RESID 207 (F): C 174.703 174.703 174.526 0.177 RESID 207 (F): CA 60.171 60.171 57.183 2.988 RESID 207 (F): CB 40.892 40.892 40.326 0.566 RESID 208 (T): N 116.552 116.552 116.811 -0.259 RESID 208 (T): HA 4.891 4.891 4.235 0.656 RESID 208 (T): C 173.413 173.413 174.388 -0.975 RESID 208 (T): CA 57.953 57.953 63.189 -5.236 RESID 208 (T): CB 70.342 70.342 69.203 1.139 RESID 209 (P): HA 4.251 4.251 4.519 -0.268 RESID 209 (P): C 177.241 177.241 177.733 -0.492 RESID 209 (P): CA 65.267 65.267 64.013 1.254 RESID 209 (P): CB 32.154 32.154 32.191 -0.037 RESID 210 (E): N 115.808 115.808 120.032 -4.224 RESID 210 (E): HA 3.852 3.852 4.226 -0.374 RESID 210 (E): C 179.293 179.293 178.484 0.809 RESID 210 (E): CA 61.174 61.174 58.859 2.315 RESID 210 (E): CB 28.343 28.343 28.996 -0.653 RESID 211 (L): N 117.946 117.946 118.873 -0.927 RESID 211 (L): HA 3.848 3.848 4.166 -0.318 RESID 211 (L): C 178.109 178.109 179.020 -0.911 RESID 211 (L): CA 57.588 57.588 57.179 0.409 RESID 211 (L): CB 41.805 41.805 40.963 0.842 RESID 212 (G): N 106.403 106.403 106.996 -0.593 RESID 212 (G): C 174.564 174.564 175.665 -1.101 RESID 212 (G): CA 48.868 48.868 47.001 1.867 RESID 213 (R): N 118.309 118.309 122.566 -4.257 RESID 213 (R): HA 2.890 2.890 4.289 -1.399 RESID 213 (R): C 179.327 179.327 178.243 1.084 RESID 213 (R): CA 59.772 59.772 59.241 0.531 RESID 213 (R): CB 29.460 29.460 30.241 -0.781 RESID 214 (W): N 118.741 118.741 120.937 -2.196 RESID 214 (W): HA 3.958 3.958 4.462 -0.504 RESID 214 (W): C 178.237 178.237 177.718 0.519 RESID 214 (W): CA 62.810 62.810 58.805 4.005 RESID 214 (W): CB 30.051 30.051 30.205 -0.154 RESID 215 (L): N 117.952 117.952 120.927 -2.975 RESID 215 (L): HA 4.011 4.011 3.518 0.493 RESID 215 (L): C 178.146 178.146 178.060 0.086 RESID 215 (L): CA 58.689 58.689 58.081 0.608 RESID 215 (L): CB 42.080 42.080 41.499 0.581 RESID 216 (Y): N 117.989 117.989 116.935 1.054 RESID 216 (Y): HA 3.802 3.802 4.021 -0.219 RESID 216 (Y): C 176.129 176.129 177.368 -1.239 RESID 216 (Y): CA 62.616 62.616 61.603 1.013 RESID 216 (Y): CB 40.457 40.457 37.321 3.136 RESID 217 (A): N 119.701 119.701 121.601 -1.900 RESID 217 (A): HA 3.903 3.903 3.929 -0.026 RESID 217 (A): C 179.065 179.065 178.398 0.667 RESID 217 (A): CA 55.265 55.265 54.369 0.896 RESID 217 (A): CB 20.303 20.303 17.562 2.741 RESID 218 (L): N 116.571 116.571 117.093 -0.522 RESID 218 (L): HA 4.018 4.018 3.659 0.359 RESID 218 (L): C 179.727 179.727 179.193 0.534 RESID 218 (L): CA 58.455 58.455 56.968 1.488 RESID 218 (L): CB 41.090 41.090 41.455 -0.365 RESID 219 (L): N 117.767 117.767 119.998 -2.231 RESID 219 (L): HA 4.033 4.033 3.850 0.183 RESID 219 (L): C 179.957 179.957 178.915 1.042 RESID 219 (L): CA 58.289 58.289 57.627 0.663 RESID 219 (L): CB 41.198 41.198 41.004 0.194 RESID 220 (A): N 120.157 120.157 120.061 0.096 RESID 220 (A): HA 3.634 3.634 3.969 -0.335 RESID 220 (A): C 177.257 177.257 177.816 -0.559 RESID 220 (A): CA 54.629 54.629 54.066 0.564 RESID 220 (A): CB 17.526 17.526 17.881 -0.355 RESID 221 (C): N 112.095 112.095 115.817 -3.722 RESID 221 (C): HA 4.215 4.215 4.369 -0.154 RESID 221 (C): C 175.443 175.443 174.362 1.081 RESID 221 (C): CA 60.730 60.730 58.902 1.828 RESID 221 (C): CB 29.176 29.176 27.857 1.319 RESID 222 (L): N 123.837 123.837 121.556 2.281 RESID 222 (L): HA 4.443 4.443 4.411 0.032 RESID 222 (L): C 176.700 176.700 176.363 0.337 RESID 222 (L): CA 55.541 55.541 55.209 0.332 RESID 222 (L): CB 43.127 43.127 43.189 -0.062 RESID 223 (E): N 127.156 127.156 122.160 4.996 RESID 223 (E): HA 4.287 4.287 4.452 -0.165 RESID 223 (E): C 175.048 175.048 176.971 -1.923 RESID 223 (E): CA 56.599 56.599 56.614 -0.015 RESID 223 (E): CB 30.868 30.868 31.317 -0.449 RESID 224 (K): N 119.284 119.284 122.382 -3.098 RESID 224 (K): HA 4.442 4.442 4.224 0.218 RESID 224 (K): C 175.151 175.151 174.748 0.403 RESID 224 (K): CA 54.211 54.211 55.727 -1.516 RESID 224 (K): CB 33.633 33.633 31.532 2.100 RESID 225 (P): HA 4.512 4.512 4.368 0.144 RESID 225 (P): C 175.713 175.713 176.522 -0.809 RESID 225 (P): CA 61.820 61.820 62.802 -0.982 RESID 225 (P): CB 34.313 34.313 32.030 2.283 RESID 226 (L): N 122.647 122.647 122.846 -0.199 RESID 226 (L): HA 4.365 4.365 4.444 -0.079 RESID 226 (L): C 178.558 178.558 177.275 1.283 RESID 226 (L): CA 55.079 55.079 53.859 1.220 RESID 226 (L): CB 42.583 42.583 40.745 1.838 RESID 227 (L): N 125.533 125.533 126.053 -0.520 RESID 227 (L): HA 4.563 4.563 4.334 0.229 RESID 227 (L): C 176.406 176.406 177.095 -0.689 RESID 227 (L): CA 53.812 53.812 54.225 -0.413 RESID 227 (L): CB 40.202 40.202 41.515 -1.313 RESID 228 (P): HA 4.295 4.295 4.152 0.143 RESID 228 (P): C 179.449 179.449 178.731 0.718 RESID 228 (P): CA 66.350 66.350 65.814 0.536 RESID 228 (P): CB 31.957 31.957 31.650 0.307 RESID 229 (E): N 116.897 116.897 118.040 -1.143 RESID 229 (E): HA 4.121 4.121 4.147 -0.026 RESID 229 (E): C 178.771 178.771 178.311 0.460 RESID 229 (E): CA 59.886 59.886 59.297 0.589 RESID 229 (E): CB 28.516 28.516 28.479 0.037 RESID 230 (A): N 121.490 121.490 123.580 -2.090 RESID 230 (A): HA 4.063 4.063 4.076 -0.013 RESID 230 (A): C 178.464 178.464 179.553 -1.089 RESID 230 (A): CA 54.786 54.786 54.973 -0.187 RESID 230 (A): CB 19.294 19.294 18.189 1.105 RESID 231 (H): N 118.035 118.035 117.663 0.372 RESID 231 (H): HA 4.003 4.003 4.300 -0.297 RESID 231 (H): C 176.548 176.548 177.630 -1.082 RESID 231 (H): CA 60.035 60.035 59.444 0.591 RESID 231 (H): CB 30.636 30.636 30.144 0.492 RESID 232 (S): N 111.430 111.430 115.112 -3.682 RESID 232 (S): HA 4.055 4.055 4.159 -0.104 RESID 232 (S): C 177.604 177.604 176.820 0.784 RESID 232 (S): CA 61.562 61.562 61.632 -0.070 RESID 232 (S): CB 62.659 62.659 63.075 -0.416 RESID 233 (L): N 121.487 121.487 120.699 0.788 RESID 233 (L): HA 4.124 4.124 4.018 0.106 RESID 233 (L): C 179.954 179.954 178.602 1.352 RESID 233 (L): CA 57.882 57.882 57.692 0.190 RESID 233 (L): CB 42.690 42.690 42.052 0.638 RESID 234 (I): N 113.730 113.730 115.771 -2.041 RESID 234 (I): HA 4.022 4.022 3.434 0.588 RESID 234 (I): C 177.628 177.628 177.759 -0.131 RESID 234 (I): CA 65.837 65.837 64.522 1.315 RESID 234 (I): CB 36.769 36.769 36.842 -0.073 RESID 235 (R): N 121.994 121.994 119.135 2.859 RESID 235 (R): HA 3.812 3.812 3.889 -0.077 RESID 235 (R): C 178.236 178.236 178.992 -0.756 RESID 235 (R): CA 60.358 60.358 59.586 0.772 RESID 236 (Q): N 119.391 119.391 118.006 1.385 RESID 236 (Q): HA 4.035 4.035 4.082 -0.047 RESID 236 (Q): C 178.759 178.759 178.723 0.036 RESID 236 (Q): CA 58.802 58.802 58.683 0.119 RESID 236 (Q): CB 28.119 28.119 28.383 -0.264 RESID 237 (L): N 121.178 121.178 116.293 4.885 RESID 237 (L): HA 4.347 4.347 4.192 0.155 RESID 237 (L): C 179.032 179.032 178.533 0.499 RESID 237 (L): CA 58.030 58.030 57.552 0.478 RESID 237 (L): CB 42.065 42.065 40.654 1.411 RESID 238 (A): N 121.754 121.754 122.255 -0.501 RESID 238 (A): HA 3.951 3.951 3.961 -0.010 RESID 238 (A): C 179.520 179.520 179.761 -0.241 RESID 238 (A): CA 55.894 55.894 54.877 1.017 RESID 238 (A): CB 18.162 18.162 18.081 0.081 RESID 239 (R): N 118.120 118.120 116.486 1.634 RESID 239 (R): HA 4.010 4.010 4.090 -0.080 RESID 239 (R): C 179.055 179.055 178.421 0.634 RESID 239 (R): CA 59.883 59.883 58.322 1.561 RESID 239 (R): CB 29.546 29.546 29.827 -0.281 RESID 240 (R): N 121.372 121.372 119.507 1.865 RESID 240 (R): C 178.491 178.491 177.992 0.499 RESID 240 (R): CA 57.808 57.808 59.733 -1.925 RESID 241 (C): N 116.184 116.184 117.104 -0.920 RESID 241 (C): HA 4.178 4.178 4.130 0.048 RESID 241 (C): C 176.551 176.551 176.414 0.137 RESID 241 (C): CA 64.845 64.845 61.721 3.124 RESID 241 (C): CB 27.364 27.364 26.326 1.038 RESID 242 (S): N 114.697 114.697 114.506 0.191 RESID 242 (S): HA 3.986 3.986 4.104 -0.118 RESID 242 (S): CA 62.000 62.000 61.703 0.297 RESID 242 (S): CB 62.769 62.769 62.909 -0.140 RESID 243 (E): N 122.380 122.380 120.670 1.710 RESID 243 (E): HA 4.023 4.023 4.124 -0.101 RESID 243 (E): C 179.484 179.484 178.590 0.894 RESID 243 (E): CA 59.394 59.394 58.947 0.447 RESID 243 (E): CB 30.009 30.009 29.232 0.777 RESID 244 (V): N 118.336 118.336 120.218 -1.882 RESID 244 (V): HA 3.723 3.723 3.732 -0.009 RESID 244 (V): C 178.304 178.304 178.199 0.105 RESID 244 (V): CA 65.967 65.967 66.566 -0.599 RESID 244 (V): CB 31.601 31.601 31.375 0.226 RESID 245 (R): N 120.212 120.212 118.129 2.083 RESID 245 (R): HA 3.728 3.728 4.063 -0.335 RESID 245 (R): C 177.255 177.255 178.537 -1.282 RESID 245 (R): CA 59.586 59.586 58.887 0.699 RESID 245 (R): CB 30.794 30.794 29.764 1.030 RESID 246 (L): N 116.383 116.383 117.300 -0.917 RESID 246 (L): HA 4.189 4.189 4.124 0.065 RESID 246 (L): C 178.279 178.279 178.267 0.012 RESID 246 (L): CA 56.764 56.764 56.639 0.125 RESID 246 (L): CB 42.330 42.330 42.032 0.298 RESID 247 (L): N 117.433 117.433 116.768 0.665 RESID 247 (L): HA 4.339 4.339 4.177 0.162 RESID 247 (L): C 177.930 177.930 177.743 0.187 RESID 247 (L): CA 55.024 55.024 56.104 -1.080 RESID 247 (L): CB 42.254 42.254 42.383 -0.129 RESID 248 (V): N 118.009 118.009 115.644 2.365 RESID 248 (V): HA 4.007 4.007 3.797 0.210 RESID 248 (V): C 176.093 176.093 176.120 -0.027 RESID 248 (V): CA 62.753 62.753 63.109 -0.356 RESID 248 (V): CB 32.142 32.142 32.355 -0.213 RESID 249 (D): N 123.889 123.889 122.981 0.908 RESID 249 (D): HA 4.639 4.639 4.503 0.136 RESID 249 (D): C 176.171 176.171 176.742 -0.571 RESID 249 (D): CA 55.031 55.031 56.319 -1.288 RESID 249 (D): CB 42.089 42.089 41.204 0.885 RESID 250 (S): N 113.509 113.509 115.648 -2.139 RESID 250 (S): HA 4.592 4.592 4.590 0.002 RESID 250 (S): C 174.673 174.673 174.755 -0.082 RESID 250 (S): CA 57.626 57.626 56.873 0.753 RESID 250 (S): CB 64.536 64.536 64.035 0.501 RESID 251 (K): N 123.089 123.089 125.313 -2.224 RESID 251 (K): HA 4.065 4.065 4.257 -0.192 RESID 251 (K): C 175.837 175.837 176.676 -0.839 RESID 251 (K): CA 57.490 57.490 57.809 -0.318 RESID 251 (K): CB 32.100 32.100 32.604 -0.504 RESID 252 (D): N 117.431 117.431 116.091 1.340 RESID 252 (D): HA 4.624 4.624 4.837 -0.213 RESID 252 (D): C 175.468 175.468 175.924 -0.456 RESID 252 (D): CA 54.110 54.110 54.782 -0.672 RESID 252 (D): CB 41.098 41.098 42.341 -1.243 RESID 253 (D): N 122.247 122.247 120.442 1.805 RESID 253 (D): HA 4.452 4.452 4.310 0.142 RESID 253 (D): CA 55.120 55.120 56.360 -1.240 RESID 253 (D): CB 43.601 43.601 40.667 2.934 RESID 254 (E): N 126.031 126.031 119.640 6.391 RESID 254 (E): CA 58.628 58.628 56.948 1.680 RESID 254 (E): CB 29.695 29.695 30.418 -0.723 RESID 255 (R): N 119.113 119.113 119.857 -0.744 RESID 255 (R): HA 4.187 4.187 4.385 -0.198 RESID 255 (R): C 177.334 177.334 177.810 -0.476 RESID 255 (R): CA 58.540 58.540 57.487 1.053 RESID 256 (V): N 116.595 116.595 122.107 -5.512 RESID 256 (V): HA 3.325 3.325 3.772 -0.447 RESID 256 (V): CA 69.497 69.497 68.398 1.099 RESID 256 (V): CB 29.501 29.501 29.082 0.419 RESID 257 (P): HA 3.578 3.578 4.116 -0.538 RESID 257 (P): C 177.704 177.704 178.260 -0.556 RESID 257 (P): CA 66.171 66.171 66.442 -0.272 RESID 257 (P): CB 31.669 31.669 30.767 0.902 RESID 258 (A): N 117.252 117.252 119.963 -2.711 RESID 258 (A): HA 3.950 3.950 4.075 -0.125 RESID 258 (A): C 179.046 179.046 180.086 -1.040 RESID 258 (A): CA 55.122 55.122 55.011 0.111 RESID 258 (A): CB 21.015 21.015 18.198 2.817 RESID 259 (L): N 117.741 117.741 118.881 -1.140 RESID 259 (L): HA 3.759 3.759 3.788 -0.029 RESID 259 (L): C 178.676 178.676 178.934 -0.258 RESID 259 (L): CA 58.027 58.027 57.840 0.187 RESID 259 (L): CB 41.256 41.256 41.596 -0.340 RESID 260 (N): N 116.085 116.085 117.913 -1.828 RESID 260 (N): HA 4.182 4.182 4.410 -0.228 RESID 260 (N): C 178.872 178.872 177.856 1.016 RESID 260 (N): CA 55.750 55.750 55.891 -0.141 RESID 260 (N): CB 37.615 37.615 38.490 -0.875 RESID 261 (L): N 122.547 122.547 120.121 2.426 RESID 261 (L): HA 4.163 4.163 4.209 -0.046 RESID 261 (L): C 176.074 176.074 178.716 -2.642 RESID 261 (L): CA 54.422 54.422 57.342 -2.920 RESID 261 (L): CB 41.084 41.084 41.092 -0.008 RESID 262 (L): N 118.924 118.924 121.433 -2.509 RESID 262 (L): HA 3.913 3.913 4.082 -0.169 RESID 262 (L): C 178.947 178.947 178.827 0.120 RESID 262 (L): CA 58.994 58.994 57.756 1.238 RESID 262 (L): CB 42.038 42.038 41.267 0.771 RESID 263 (I): N 117.776 117.776 118.814 -1.038 RESID 263 (I): HA 3.429 3.429 3.736 -0.307 RESID 263 (I): C 178.496 178.496 177.913 0.583 RESID 263 (I): CA 66.981 66.981 64.310 2.671 RESID 263 (I): CB 39.130 39.130 36.591 2.539 RESID 264 (C): N 121.278 121.278 120.219 1.059 RESID 264 (C): HA 4.395 4.395 3.976 0.419 RESID 264 (C): C 176.124 176.124 176.931 -0.807 RESID 264 (C): CA 61.571 61.571 63.042 -1.471 RESID 264 (C): CB 25.955 25.955 27.335 -1.380 RESID 265 (L): N 118.506 118.506 120.460 -1.954 RESID 265 (L): HA 3.963 3.963 3.899 0.064 RESID 265 (L): C 180.274 180.274 178.701 1.573 RESID 265 (L): CA 58.427 58.427 57.681 0.745 RESID 265 (L): CB 40.785 40.785 41.796 -1.011 RESID 266 (V): N 118.351 118.351 118.791 -0.440 RESID 266 (V): HA 3.813 3.813 3.805 0.008 RESID 266 (V): CA 68.205 68.205 66.996 1.208 RESID 266 (V): CB 32.256 32.256 30.943 1.313 RESID 267 (S): N 112.360 112.360 115.677 -3.317 RESID 267 (S): HA 4.051 4.051 4.192 -0.141 RESID 267 (S): C 175.589 175.589 176.020 -0.431 RESID 267 (S): CA 60.618 60.618 61.754 -1.136 RESID 267 (S): CB 63.778 63.778 62.956 0.821 RESID 268 (R): N 116.867 116.867 119.982 -3.115 RESID 268 (R): HA 4.580 4.580 4.312 0.268 RESID 268 (R): C 177.681 177.681 178.876 -1.195 RESID 268 (R): CA 56.455 56.455 58.297 -1.842 RESID 268 (R): CB 31.050 31.050 30.812 0.238 RESID 269 (Y): N 119.113 119.113 121.090 -1.977 RESID 269 (Y): HA 4.297 4.297 4.210 0.087 RESID 269 (Y): C 175.992 175.992 176.905 -0.913 RESID 269 (Y): CA 61.927 61.927 61.464 0.463 RESID 269 (Y): CB 39.007 39.007 38.761 0.246 RESID 270 (F): N 113.253 113.253 114.759 -1.506 RESID 270 (F): HA 4.473 4.473 4.607 -0.134 RESID 270 (F): C 175.642 175.642 175.101 0.541 RESID 270 (F): CA 59.203 59.203 59.539 -0.336 RESID 270 (F): CB 38.372 38.372 39.700 -1.328 RESID 271 (D): N 112.615 112.615 115.408 -2.793 RESID 271 (D): HA 4.346 4.346 4.421 -0.075 RESID 271 (D): C 175.421 175.421 175.963 -0.542 RESID 271 (D): CA 56.329 56.329 55.377 0.952 RESID 271 (D): CB 39.489 39.489 40.558 -1.069 RESID 272 (Q): N 118.604 118.604 118.999 -0.395 RESID 272 (Q): HA 4.756 4.756 4.347 0.409 RESID 272 (Q): C 176.580 176.580 176.872 -0.292 RESID 272 (Q): CA 52.056 52.056 55.604 -3.548 RESID 272 (Q): CB 26.224 26.224 27.647 -1.423 RESID 273 (R): N 120.769 120.769 123.981 -3.212 RESID 273 (R): HA 3.877 3.877 4.166 -0.289 RESID 273 (R): C 177.294 177.294 177.195 0.099 RESID 273 (R): CA 59.150 59.150 57.569 1.581 RESID 273 (R): CB 30.249 30.249 29.426 0.823 RESID 274 (D): N 116.531 116.531 118.479 -1.948 RESID 274 (D): HA 4.394 4.394 4.891 -0.497 RESID 274 (D): C 176.287 176.287 177.320 -1.033 RESID 274 (D): CA 55.013 55.013 56.605 -1.591 RESID 274 (D): CB 38.743 38.743 40.625 -1.882 RESID 275 (L): N 119.449 119.449 118.933 0.516 RESID 275 (L): HA 4.422 4.422 4.578 -0.156 RESID 275 (L): C 175.775 175.775 176.013 -0.238 RESID 275 (L): CA 53.986 53.986 53.754 0.232 RESID 275 (L): CB 41.189 41.189 42.468 -1.279 RESID 276 (A): N 120.138 120.138 120.247 -0.109 RESID 276 (A): HA 4.193 4.193 4.430 -0.237 RESID 276 (A): C 178.151 178.151 176.826 1.325 RESID 276 (A): CA 52.193 52.193 51.985 0.208 RESID 276 (A): CB 19.789 19.789 19.968 -0.179 RESID 277 (D): N 120.481 120.481 117.312 3.169 RESID 277 (D): HA 4.675 4.675 4.477 0.198 RESID 277 (D): C 175.832 175.832 175.529 0.303 RESID 277 (D): CA 54.497 54.497 54.604 -0.107 RESID 277 (D): CB 41.128 41.128 39.870 1.258 RESID 278 (E): N 125.411 125.411 119.258 6.153 RESID 278 (E): HA 4.724 4.724 4.427 0.297 RESID 278 (E): C 174.468 174.468 175.551 -1.083 RESID 278 (E): CA 53.412 53.412 55.271 -1.859 RESID 278 (E): CB 30.265 30.265 29.530 0.735 RESID 279 (P): HA 4.401 4.401 4.445 -0.044 RESID 279 (P): C 176.774 176.774 177.087 -0.313 RESID 279 (P): CA 63.222 63.222 63.664 -0.443 RESID 279 (P): CB 32.237 32.237 32.212 0.025 RESID 280 (S): N 115.767 115.767 110.769 4.998 RESID 280 (S): HA 4.400 4.400 4.708 -0.308 RESID 280 (S): C 174.367 174.367 173.534 0.833 RESID 280 (S): CA 58.311 58.311 58.378 -0.067 RESID 280 (S): CB 63.731 63.731 64.074 -0.343 RESID 281 (L): N 123.948 123.948 119.296 4.652 RESID 281 (L): HA 4.376 4.376 3.935 0.441 RESID 281 (L): C 176.913 176.913 175.518 1.395 RESID 281 (L): CA 55.022 55.022 56.366 -1.344 RESID 281 (L): CB 42.499 42.499 40.286 2.213 RESID 282 (E): N 121.552 121.552 112.022 9.530 RESID 282 (E): HA 4.247 4.247 3.818 0.429 RESID 282 (E): C 174.914 174.914 175.046 -0.132 RESID 282 (E): CA 56.369 56.369 57.795 -1.426 RESID 282 (E): CB 30.657 30.657 27.785 2.872 N HA C CA CB H RESID 97 (S): -3.868 0.010 -0.829 -1.816 1.117 ----- RESID 98 (P): ----- 0.161 -0.882 -2.558 0.983 ----- RESID 99 (T): -0.552 0.392 0.143 -3.018 2.568 ----- RESID 100 (L): 0.691 0.150 1.325 -0.266 -0.507 ----- RESID 101 (Q): -0.528 0.154 -0.571 0.576 -0.247 ----- RESID 102 (W): 2.098 -0.338 -0.015 3.226 0.125 ----- RESID 103 (Q): -1.697 0.069 -0.359 1.023 -0.797 ----- RESID 104 (Q): -1.496 -0.055 1.045 0.149 -0.524 ----- RESID 105 (Q): 4.481 0.169 0.626 -0.268 0.052 ----- RESID 106 (Q): -1.102 -0.162 2.060 -1.067 -2.111 ----- RESID 107 (V): 2.078 -0.097 -0.407 2.717 0.470 ----- RESID 108 (A): 1.837 0.317 1.476 -0.088 -0.149 ----- RESID 109 (Q): -0.417 -0.042 0.251 -0.062 -0.287 ----- RESID 110 (F): 1.014 0.211 -1.167 -0.346 1.231 ----- RESID 111 (S): -0.689 -0.452 0.474 0.138 -0.202 ----- RESID 112 (T): -1.230 -0.261 -0.583 0.338 -0.417 ----- RESID 113 (V): 3.344 0.160 0.864 0.382 0.426 ----- RESID 114 (R): 0.064 -0.367 0.528 0.328 0.549 ----- RESID 115 (Q): 1.308 0.064 0.458 0.449 -0.129 ----- RESID 116 (N): 1.115 0.036 0.776 0.066 -0.435 ----- RESID 117 (V): 4.325 -0.072 1.602 1.101 0.327 ----- RESID 118 (N): -0.683 -0.090 0.821 0.822 0.378 ----- RESID 119 (K): 0.240 -0.059 -0.619 0.473 0.478 ----- RESID 120 (H): -2.029 0.470 -1.397 0.230 2.192 ----- RESID 121 (R): 1.415 0.025 -0.299 1.112 0.345 ----- RESID 122 (S): -0.891 -0.176 0.200 1.113 -0.656 ----- RESID 123 (H): 1.529 -0.254 0.412 0.318 -0.087 ----- RESID 124 (W): -0.782 0.459 0.171 0.859 0.425 ----- RESID 125 (K): -0.395 0.031 -1.294 0.360 0.120 ----- RESID 126 (S): -1.143 -0.045 0.281 0.256 0.665 ----- RESID 127 (Q): 1.864 -0.499 1.682 0.325 -3.883 ----- RESID 128 (Q): 3.977 -0.359 1.302 1.330 -0.843 ----- RESID 129 (L): 6.140 0.629 1.444 -1.592 2.624 ----- RESID 130 (D): 7.155 0.013 1.610 0.894 -0.619 ----- RESID 131 (S): 4.898 0.437 1.027 0.488 -0.569 ----- RESID 132 (N): 5.668 0.068 -0.108 0.755 -1.114 ----- RESID 133 (V): 2.730 0.400 0.448 -0.417 1.329 ----- RESID 134 (T): 7.479 -0.113 -0.159 -0.503 -0.080 ----- RESID 135 (M): 0.286 -1.003 -1.396 0.940 0.714 ----- RESID 136 (P): ----- 0.179 -0.198 -1.252 -1.390 ----- RESID 137 (K): 1.040 0.404 2.541 -0.651 -0.842 ----- RESID 138 (S): 2.034 0.010 -0.068 2.859 -0.752 ----- RESID 139 (E): -1.553 0.025 0.140 0.630 -1.286 ----- RESID 140 (D): 1.172 -0.217 -2.146 -0.549 0.717 ----- RESID 141 (E): 6.469 -1.509 -0.270 -0.295 0.022 ----- RESID 142 (E): -2.409 -0.076 0.731 0.383 0.493 ----- RESID 143 (G): 0.967 ----- 1.693 0.732 ----- ----- RESID 144 (W): 0.527 -0.291 -0.455 1.116 0.823 ----- RESID 145 (K): 0.471 -0.535 -1.370 1.544 0.324 ----- RESID 146 (K): -2.961 -0.297 0.253 0.134 0.036 ----- RESID 147 (F): 2.245 -0.080 -1.632 1.034 0.915 ----- RESID 148 (C): -3.622 -0.041 -0.815 0.205 -0.141 ----- RESID 149 (L): -5.676 1.159 1.097 -1.609 -0.868 ----- RESID 150 (G): 0.690 ----- 0.911 -0.048 ----- ----- RESID 151 (E): -2.137 ----- ----- ----- ----- ----- RESID 152 (K): ----- 0.002 0.740 0.094 0.258 ----- RESID 153 (L): 1.442 0.298 0.083 -0.543 0.383 ----- RESID 154 (C): -0.802 0.202 -1.399 0.474 -0.031 ----- RESID 155 (A): 0.663 0.092 1.352 -0.484 2.621 ----- RESID 156 (D): -0.188 0.041 -0.686 -0.400 -0.402 ----- RESID 157 (G): -1.110 ----- -0.829 -1.178 ----- ----- RESID 158 (A): 2.192 -0.002 1.399 0.163 -1.712 ----- RESID 159 (V): -2.322 0.368 0.319 -2.372 2.879 ----- RESID 160 (G): -2.548 ----- -1.708 -1.798 ----- ----- RESID 161 (P): ----- 0.144 0.499 -1.007 0.373 ----- RESID 162 (A): 4.467 -0.192 1.576 0.374 -0.444 ----- RESID 163 (T): -5.208 0.112 0.160 0.034 0.237 ----- RESID 164 (N): 0.026 0.160 1.066 -0.678 1.256 ----- RESID 165 (E): 1.553 -0.169 1.095 1.180 0.519 ----- RESID 166 (S): 0.698 0.503 -0.447 -1.623 0.109 ----- RESID 167 (P): ----- 0.190 0.507 -0.435 0.410 ----- RESID 168 (G): 3.480 ----- -1.275 -0.273 ----- ----- RESID 169 (I): -1.194 -0.324 -1.428 0.641 1.120 ----- RESID 170 (D): 6.755 0.227 -0.934 -3.322 1.616 ----- RESID 171 (Y): 3.284 0.026 -0.286 -2.030 -1.111 ----- RESID 172 (V): 2.943 -0.195 ----- 2.064 2.309 ----- RESID 173 (Q): 1.593 -0.122 ----- 2.000 0.966 ----- RESID 174 (I): -5.522 0.156 -0.606 -0.065 -0.793 ----- RESID 175 (G): 4.668 ----- 0.150 -0.979 ----- ----- RESID 176 (F): 1.543 -0.811 2.549 ----- -0.586 ----- RESID 178 (P): ----- ----- -1.464 -1.505 -6.151 ----- RESID 179 (L): 2.210 -0.837 0.559 0.569 -4.790 ----- RESID 180 (L): 9.172 -0.257 ----- 0.818 -1.523 ----- RESID 181 (S): ----- ----- -1.465 0.201 0.034 ----- RESID 182 (I): -2.057 0.387 -0.475 -0.516 1.333 ----- RESID 183 (V): -7.897 0.552 1.316 -0.829 0.872 ----- RESID 184 (S): -0.737 0.004 -1.584 0.997 0.453 ----- RESID 185 (R): -3.970 -0.051 0.008 0.907 0.479 ----- RESID 186 (M): 0.018 0.108 1.040 0.463 0.969 ----- RESID 187 (N): 3.347 0.012 -1.564 -1.294 -2.543 ----- RESID 188 (Q): -6.330 -0.184 1.487 0.377 -0.172 ----- RESID 189 (A): 1.981 -0.075 1.314 0.554 -0.855 ----- RESID 190 (T): 2.463 -0.187 -1.892 1.646 -0.129 ----- RESID 191 (V): 1.742 -0.442 -0.468 1.641 1.089 ----- RESID 192 (T): -3.028 -0.562 -1.787 0.725 -0.020 ----- RESID 193 (S): 0.460 -0.533 -3.500 1.473 5.464 ----- RESID 194 (V): -1.848 -0.851 0.868 0.781 -1.574 ----- RESID 195 (L): 0.422 -0.205 0.972 1.412 -0.097 ----- RESID 196 (E): 3.415 0.413 -0.431 0.564 -0.752 ----- RESID 197 (Y): -0.982 0.382 2.331 -3.334 -1.998 ----- RESID 198 (L): -1.897 0.268 0.455 -0.156 -0.317 ----- RESID 199 (S): 4.064 0.116 0.856 2.054 -0.406 ----- RESID 200 (N): 1.917 0.152 2.108 0.140 -1.171 ----- RESID 201 (W): 2.393 0.163 1.781 1.040 -0.217 ----- RESID 202 (F): 3.865 0.171 2.160 -3.345 -5.366 ----- RESID 203 (G): -3.717 ----- -0.113 1.498 ----- ----- RESID 204 (E): -4.923 -0.098 -1.215 0.069 1.915 ----- RESID 205 (R): 1.789 0.340 -1.632 -3.536 2.198 ----- RESID 206 (D): -2.101 0.922 0.638 -0.827 0.773 ----- RESID 207 (F): 2.743 -0.725 0.177 2.988 0.566 ----- RESID 208 (T): -0.259 0.656 -0.975 -5.236 1.139 ----- RESID 209 (P): ----- -0.268 -0.492 1.254 -0.037 ----- RESID 210 (E): -4.224 -0.374 0.809 2.315 -0.653 ----- RESID 211 (L): -0.927 -0.318 -0.911 0.409 0.842 ----- RESID 212 (G): -0.593 ----- -1.101 1.867 ----- ----- RESID 213 (R): -4.257 -1.399 1.084 0.531 -0.781 ----- RESID 214 (W): -2.196 -0.504 0.519 4.005 -0.154 ----- RESID 215 (L): -2.975 0.493 0.086 0.608 0.581 ----- RESID 216 (Y): 1.054 -0.219 -1.239 1.013 3.136 ----- RESID 217 (A): -1.900 -0.026 0.667 0.896 2.741 ----- RESID 218 (L): -0.522 0.359 0.534 1.488 -0.365 ----- RESID 219 (L): -2.231 0.183 1.042 0.663 0.194 ----- RESID 220 (A): 0.096 -0.335 -0.559 0.564 -0.355 ----- RESID 221 (C): -3.722 -0.154 1.081 1.828 1.319 ----- RESID 222 (L): 2.281 0.032 0.337 0.332 -0.062 ----- RESID 223 (E): 4.996 -0.165 -1.923 -0.015 -0.449 ----- RESID 224 (K): -3.098 0.218 0.403 -1.516 2.100 ----- RESID 225 (P): ----- 0.144 -0.809 -0.982 2.283 ----- RESID 226 (L): -0.199 -0.079 1.283 1.220 1.838 ----- RESID 227 (L): -0.520 0.229 -0.689 -0.413 -1.313 ----- RESID 228 (P): ----- 0.143 0.718 0.536 0.307 ----- RESID 229 (E): -1.143 -0.026 0.460 0.589 0.037 ----- RESID 230 (A): -2.090 -0.013 -1.089 -0.187 1.105 ----- RESID 231 (H): 0.372 -0.297 -1.082 0.591 0.492 ----- RESID 232 (S): -3.682 -0.104 0.784 -0.070 -0.416 ----- RESID 233 (L): 0.788 0.106 1.352 0.190 0.638 ----- RESID 234 (I): -2.041 0.588 -0.131 1.315 -0.073 ----- RESID 235 (R): 2.859 -0.077 -0.756 0.772 ----- ----- RESID 236 (Q): 1.385 -0.047 0.036 0.119 -0.264 ----- RESID 237 (L): 4.885 0.155 0.499 0.478 1.411 ----- RESID 238 (A): -0.501 -0.010 -0.241 1.017 0.081 ----- RESID 239 (R): 1.634 -0.080 0.634 1.561 -0.281 ----- RESID 240 (R): 1.865 ----- 0.499 -1.925 ----- ----- RESID 241 (C): -0.920 0.048 0.137 3.124 1.038 ----- RESID 242 (S): 0.191 -0.118 ----- 0.297 -0.140 ----- RESID 243 (E): 1.710 -0.101 0.894 0.447 0.777 ----- RESID 244 (V): -1.882 -0.009 0.105 -0.599 0.226 ----- RESID 245 (R): 2.083 -0.335 -1.282 0.699 1.030 ----- RESID 246 (L): -0.917 0.065 0.012 0.125 0.298 ----- RESID 247 (L): 0.665 0.162 0.187 -1.080 -0.129 ----- RESID 248 (V): 2.365 0.210 -0.027 -0.356 -0.213 ----- RESID 249 (D): 0.908 0.136 -0.571 -1.288 0.885 ----- RESID 250 (S): -2.139 0.002 -0.082 0.753 0.501 ----- RESID 251 (K): -2.224 -0.192 -0.839 -0.318 -0.504 ----- RESID 252 (D): 1.340 -0.213 -0.456 -0.672 -1.243 ----- RESID 253 (D): 1.805 0.142 ----- -1.240 2.934 ----- RESID 254 (E): 6.391 ----- ----- 1.680 -0.723 ----- RESID 255 (R): -0.744 -0.198 -0.476 1.053 ----- ----- RESID 256 (V): -5.512 -0.447 ----- 1.099 0.419 ----- RESID 257 (P): ----- -0.538 -0.556 -0.272 0.902 ----- RESID 258 (A): -2.711 -0.125 -1.040 0.111 2.817 ----- RESID 259 (L): -1.140 -0.029 -0.258 0.187 -0.340 ----- RESID 260 (N): -1.828 -0.228 1.016 -0.141 -0.875 ----- RESID 261 (L): 2.426 -0.046 -2.642 -2.920 -0.008 ----- RESID 262 (L): -2.509 -0.169 0.120 1.238 0.771 ----- RESID 263 (I): -1.038 -0.307 0.583 2.671 2.539 ----- RESID 264 (C): 1.059 0.419 -0.807 -1.471 -1.380 ----- RESID 265 (L): -1.954 0.064 1.573 0.745 -1.011 ----- RESID 266 (V): -0.440 0.008 ----- 1.208 1.313 ----- RESID 267 (S): -3.317 -0.141 -0.431 -1.136 0.821 ----- RESID 268 (R): -3.115 0.268 -1.195 -1.842 0.238 ----- RESID 269 (Y): -1.977 0.087 -0.913 0.463 0.246 ----- RESID 270 (F): -1.506 -0.134 0.541 -0.336 -1.328 ----- RESID 271 (D): -2.793 -0.075 -0.542 0.952 -1.069 ----- RESID 272 (Q): -0.395 0.409 -0.292 -3.548 -1.423 ----- RESID 273 (R): -3.212 -0.289 0.099 1.581 0.823 ----- RESID 274 (D): -1.948 -0.497 -1.033 -1.591 -1.882 ----- RESID 275 (L): 0.516 -0.156 -0.238 0.232 -1.279 ----- RESID 276 (A): -0.109 -0.237 1.325 0.208 -0.179 ----- RESID 277 (D): 3.169 0.198 0.303 -0.107 1.258 ----- RESID 278 (E): 6.153 0.297 -1.083 -1.859 0.735 ----- RESID 279 (P): ----- -0.044 -0.313 -0.443 0.025 ----- RESID 280 (S): 4.998 -0.308 0.833 -0.067 -0.343 ----- RESID 281 (L): 4.652 0.441 1.395 -1.344 2.213 ----- RESID 282 (E): 9.530 0.429 -0.132 -1.426 2.872 ----- DATA CS_STAT_INFO N RMS: 3.011 ppm Count: 173 Average Difference: -0.319 +/- 3.003 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 181 Average Difference: 0.016 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 1.056 ppm Count: 177 Average Difference: -0.050 +/- 1.058 ppm DATA CS_STAT_INFO CA RMS: 1.357 ppm Count: 184 Average Difference: -0.101 +/- 1.356 ppm DATA CS_STAT_INFO CB RMS: 1.417 ppm Count: 174 Average Difference: -0.152 +/- 1.413 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 96 (Y): HA 4.500 4.500 4.536 -0.036 RESID 96 (Y): C 175.185 175.185 174.776 0.409 RESID 96 (Y): CA 57.577 57.577 57.908 -0.331 RESID 96 (Y): CB 38.975 38.975 38.965 0.010 RESID 97 (S): N 117.165 117.165 120.873 -3.708 RESID 97 (S): HA 4.445 4.445 4.323 0.122 RESID 97 (S): C 172.747 172.747 172.749 -0.002 RESID 97 (S): CA 56.428 56.428 58.263 -1.835 RESID 97 (S): CB 63.554 63.554 62.606 0.948 RESID 98 (P): HA 4.608 4.608 4.557 0.051 RESID 98 (P): C 177.281 177.281 177.321 -0.040 RESID 98 (P): CA 62.243 62.243 63.159 -0.916 RESID 98 (P): CB 32.637 32.637 31.074 1.563 RESID 99 (T): N 113.440 113.440 114.243 -0.803 RESID 99 (T): HA 4.243 4.243 3.837 0.406 RESID 99 (T): C 175.850 175.850 175.642 0.208 RESID 99 (T): CA 61.853 61.853 63.883 -2.030 RESID 99 (T): CB 70.651 70.651 68.200 2.451 RESID 100 (L): N 122.812 122.812 121.740 1.072 RESID 100 (L): HA 4.096 4.096 4.007 0.089 RESID 100 (L): C 179.152 179.152 178.472 0.680 RESID 100 (L): CA 58.127 58.127 58.173 -0.046 RESID 100 (L): CB 41.270 41.270 41.463 -0.193 RESID 101 (Q): N 117.908 117.908 118.010 -0.102 RESID 101 (Q): HA 4.126 4.126 4.022 0.104 RESID 101 (Q): C 178.219 178.219 178.911 -0.692 RESID 101 (Q): CA 59.803 59.803 58.885 0.918 RESID 101 (Q): CB 28.137 28.137 28.380 -0.243 RESID 102 (W): N 121.784 121.784 120.659 1.125 RESID 102 (W): HA 4.155 4.155 4.559 -0.404 RESID 102 (W): C 178.685 178.685 178.692 -0.007 RESID 102 (W): CA 62.579 62.579 60.671 1.908 RESID 102 (W): CB 29.029 29.029 29.096 -0.067 RESID 103 (Q): N 117.024 117.024 117.676 -0.652 RESID 103 (Q): HA 3.980 3.980 4.106 -0.126 RESID 103 (Q): C 178.050 178.050 179.252 -1.202 RESID 103 (Q): CA 60.048 60.048 58.486 1.562 RESID 103 (Q): CB 27.808 27.808 28.390 -0.582 RESID 104 (Q): N 117.440 117.440 120.254 -2.814 RESID 104 (Q): HA 3.918 3.918 3.972 -0.054 RESID 104 (Q): C 179.675 179.675 178.219 1.456 RESID 104 (Q): CA 59.003 59.003 59.024 -0.021 RESID 104 (Q): CB 28.017 28.017 28.442 -0.424 RESID 105 (Q): N 120.643 120.643 118.012 2.631 RESID 105 (Q): HA 4.048 4.048 3.862 0.186 RESID 105 (Q): C 178.973 178.973 178.667 0.306 RESID 105 (Q): CA 58.756 58.756 58.938 -0.182 RESID 105 (Q): CB 27.881 27.881 28.124 -0.243 RESID 106 (Q): N 117.528 117.528 118.477 -0.949 RESID 106 (Q): HA 3.899 3.899 4.008 -0.109 RESID 106 (Q): C 180.383 180.383 178.055 2.328 RESID 106 (Q): CA 57.248 57.248 58.645 -1.397 RESID 106 (Q): CB 25.974 25.974 28.717 -2.743 RESID 107 (V): N 122.091 122.091 119.876 2.215 RESID 107 (V): HA 3.510 3.510 3.777 -0.267 RESID 107 (V): C 177.335 177.335 177.587 -0.252 RESID 107 (V): CA 67.461 67.461 65.235 2.226 RESID 107 (V): CB 31.668 31.668 31.755 -0.087 RESID 108 (A): N 123.158 123.158 121.160 1.998 RESID 108 (A): HA 4.214 4.214 3.885 0.329 RESID 108 (A): C 181.095 181.095 179.310 1.785 RESID 108 (A): CA 55.399 55.399 55.521 -0.122 RESID 108 (A): CB 17.894 17.894 17.908 -0.014 RESID 109 (Q): N 117.356 117.356 118.562 -1.206 RESID 109 (Q): HA 4.130 4.130 4.108 0.022 RESID 109 (Q): C 178.527 178.527 178.015 0.512 RESID 109 (Q): CA 58.554 58.554 58.407 0.147 RESID 109 (Q): CB 28.292 28.292 28.714 -0.422 RESID 110 (F): N 121.228 121.228 120.984 0.244 RESID 110 (F): HA 4.414 4.414 4.157 0.257 RESID 110 (F): C 177.032 177.032 177.434 -0.402 RESID 110 (F): CA 60.296 60.296 60.930 -0.634 RESID 110 (F): CB 39.876 39.876 39.019 0.857 RESID 111 (S): N 113.322 113.322 114.608 -1.286 RESID 111 (S): HA 3.831 3.831 3.956 -0.125 RESID 111 (S): C 177.382 177.382 176.412 0.970 RESID 111 (S): CA 62.141 62.141 61.370 0.771 RESID 111 (S): CB 62.815 62.815 63.111 -0.296 RESID 112 (T): N 118.330 118.330 118.507 -0.177 RESID 112 (T): HA 3.919 3.919 4.043 -0.124 RESID 112 (T): C 176.028 176.028 176.085 -0.057 RESID 112 (T): CA 66.668 66.668 66.054 0.614 RESID 112 (T): CB 68.590 68.590 68.685 -0.095 RESID 113 (V): N 124.537 124.537 120.726 3.811 RESID 113 (V): HA 3.634 3.634 3.584 0.050 RESID 113 (V): C 178.449 178.449 177.689 0.760 RESID 113 (V): CA 67.193 67.193 66.440 0.753 RESID 113 (V): CB 31.856 31.856 31.158 0.698 RESID 114 (R): N 118.481 118.481 118.419 0.062 RESID 114 (R): HA 3.533 3.533 3.843 -0.310 RESID 114 (R): C 179.350 179.350 178.789 0.561 RESID 114 (R): CA 60.002 60.002 59.531 0.471 RESID 114 (R): CB 30.391 30.391 29.634 0.757 RESID 115 (Q): N 119.179 119.179 117.777 1.402 RESID 115 (Q): HA 4.089 4.089 4.008 0.081 RESID 115 (Q): C 178.700 178.700 177.959 0.741 RESID 115 (Q): CA 58.828 58.828 58.715 0.113 RESID 115 (Q): CB 28.230 28.230 28.286 -0.056 RESID 116 (N): N 120.054 120.054 118.406 1.648 RESID 116 (N): HA 4.334 4.334 4.368 -0.034 RESID 116 (N): C 178.100 178.100 177.607 0.493 RESID 116 (N): CA 56.052 56.052 55.806 0.246 RESID 116 (N): CB 37.526 37.526 37.495 0.031 RESID 117 (V): N 122.251 122.251 118.420 3.831 RESID 117 (V): HA 3.699 3.699 3.890 -0.191 RESID 117 (V): C 178.103 178.103 177.488 0.615 RESID 117 (V): CA 66.907 66.907 65.844 1.063 RESID 117 (V): CB 31.575 31.575 31.607 -0.031 RESID 118 (N): N 116.050 116.050 117.757 -1.707 RESID 118 (N): HA 4.434 4.434 4.543 -0.109 RESID 118 (N): C 178.086 178.086 177.763 0.323 RESID 118 (N): CA 56.501 56.501 56.054 0.447 RESID 118 (N): CB 38.954 38.954 38.479 0.475 RESID 119 (K): N 119.425 119.425 120.546 -1.121 RESID 119 (K): HA 4.043 4.043 3.948 0.095 RESID 119 (K): C 178.586 178.586 178.683 -0.097 RESID 119 (K): CA 59.138 59.138 59.322 -0.184 RESID 119 (K): CB 32.884 32.884 31.856 1.028 RESID 120 (H): N 114.200 114.200 117.263 -3.063 RESID 120 (H): HA 5.122 5.122 4.916 0.206 RESID 120 (H): C 175.955 175.955 177.471 -1.516 RESID 120 (H): CA 56.461 56.461 57.224 -0.763 RESID 120 (H): CB 31.124 31.124 29.596 1.528 RESID 121 (R): N 122.648 122.648 122.215 0.433 RESID 121 (R): HA 4.262 4.262 4.169 0.093 RESID 121 (R): C 177.934 177.934 178.305 -0.371 RESID 121 (R): CA 61.263 61.263 59.948 1.315 RESID 121 (R): CB 30.398 30.398 29.809 0.589 RESID 122 (S): N 112.283 112.283 112.967 -0.684 RESID 122 (S): HA 4.101 4.101 4.257 -0.156 RESID 122 (S): C 176.528 176.528 176.035 0.493 RESID 122 (S): CA 61.974 61.974 60.939 1.035 RESID 122 (S): CB 62.389 62.389 63.122 -0.733 RESID 123 (H): N 121.322 121.322 119.949 1.373 RESID 123 (H): HA 4.086 4.086 4.334 -0.248 RESID 123 (H): C 177.890 177.890 177.608 0.282 RESID 123 (H): CA 59.262 59.262 59.011 0.251 RESID 123 (H): CB 29.235 29.235 29.627 -0.392 RESID 124 (W): N 120.217 120.217 120.808 -0.591 RESID 124 (W): HA 4.188 4.188 3.765 0.423 RESID 124 (W): C 178.275 178.275 178.276 -0.001 RESID 124 (W): CA 60.368 60.368 59.363 1.005 RESID 124 (W): CB 29.688 29.688 29.259 0.429 RESID 125 (K): N 117.737 117.737 117.861 -0.124 RESID 125 (K): HA 4.085 4.085 3.997 0.088 RESID 125 (K): C 176.317 176.317 176.984 -0.667 RESID 125 (K): CA 58.549 58.549 58.445 0.104 RESID 125 (K): CB 32.244 32.244 32.364 -0.120 RESID 126 (S): N 111.437 111.437 112.557 -1.120 RESID 126 (S): HA 4.404 4.404 4.485 -0.081 RESID 126 (S): C 174.663 174.663 174.973 -0.310 RESID 126 (S): CA 58.816 58.816 58.525 0.291 RESID 126 (S): CB 64.064 64.064 63.429 0.635 RESID 127 (Q): N 121.065 121.065 119.249 1.816 RESID 127 (Q): HA 4.143 4.143 4.650 -0.507 RESID 127 (Q): C 175.675 175.675 175.586 0.089 RESID 127 (Q): CA 54.598 54.598 54.312 0.285 RESID 127 (Q): CB 29.016 29.016 31.573 -2.557 RESID 128 (Q): N 122.790 122.790 121.145 1.645 RESID 128 (Q): HA 4.168 4.168 4.218 -0.050 RESID 128 (Q): C 176.252 176.252 177.543 -1.291 RESID 128 (Q): CA 56.279 56.279 57.472 -1.194 RESID 128 (Q): CB 29.123 29.123 29.039 0.084 RESID 129 (L): N 125.901 125.901 113.013 12.888 RESID 129 (L): HA 4.393 4.393 4.584 -0.191 RESID 129 (L): C 177.327 177.327 176.759 0.568 RESID 129 (L): CA 54.367 54.367 55.529 -1.162 RESID 129 (L): CB 43.272 43.272 42.035 1.237 RESID 130 (D): N 123.337 123.337 120.563 2.774 RESID 130 (D): HA 4.527 4.527 4.452 0.075 RESID 130 (D): C 177.425 177.425 177.013 0.412 RESID 130 (D): CA 55.088 55.088 56.653 -1.565 RESID 130 (D): CB 41.968 41.968 40.023 1.945 RESID 131 (S): N 117.891 117.891 112.263 5.628 RESID 131 (S): HA 4.202 4.202 4.031 0.171 RESID 131 (S): C 174.632 174.632 174.657 -0.025 RESID 131 (S): CA 60.465 60.465 60.049 0.416 RESID 131 (S): CB 63.170 63.170 63.622 -0.452 RESID 132 (N): N 118.046 118.046 114.900 3.146 RESID 132 (N): HA 4.672 4.672 4.593 0.079 RESID 132 (N): C 174.753 174.753 175.186 -0.433 RESID 132 (N): CA 53.673 53.673 52.629 1.044 RESID 132 (N): CB 38.334 38.334 40.779 -2.445 RESID 133 (V): N 121.404 121.404 119.624 1.780 RESID 133 (V): HA 3.787 3.787 3.388 0.399 RESID 133 (V): C 174.893 174.893 173.870 1.023 RESID 133 (V): CA 62.549 62.549 63.892 -1.343 RESID 133 (V): CB 31.879 31.879 31.106 0.773 RESID 134 (T): N 123.751 123.751 116.957 6.794 RESID 134 (T): HA 4.231 4.231 4.421 -0.190 RESID 134 (T): C 173.798 173.798 173.953 -0.155 RESID 134 (T): CA 60.795 60.795 62.378 -1.583 RESID 134 (T): CB 69.548 69.548 69.429 0.119 RESID 135 (M): N 126.730 126.730 124.562 2.168 RESID 135 (M): HA 3.330 3.330 4.666 -1.336 RESID 135 (M): C 172.995 172.995 173.439 -0.444 RESID 135 (M): CA 53.714 53.714 52.169 1.546 RESID 135 (M): CB 32.175 32.175 34.002 -1.827 RESID 136 (P): HA 4.071 4.071 4.045 0.026 RESID 136 (P): C 175.496 175.496 175.810 -0.314 RESID 136 (P): CA 61.536 61.536 63.098 -1.562 RESID 136 (P): CB 30.477 30.477 31.607 -1.130 RESID 137 (K): N 120.647 120.647 124.440 -3.793 RESID 137 (K): HA 4.252 4.252 3.852 0.400 RESID 137 (K): C 179.964 179.964 178.180 1.784 RESID 137 (K): CA 56.651 56.651 57.075 -0.424 RESID 137 (K): CB 32.293 32.293 33.240 -0.947 RESID 138 (S): N 118.929 118.929 116.899 2.030 RESID 138 (S): HA 4.170 4.170 4.126 0.044 RESID 138 (S): C 175.171 175.171 175.226 -0.055 RESID 138 (S): CA 63.324 63.324 61.222 2.102 RESID 138 (S): CB 62.860 62.860 63.119 -0.259 RESID 139 (E): N 117.137 117.137 117.966 -0.829 RESID 139 (E): HA 4.372 4.372 4.188 0.184 RESID 139 (E): C 175.738 175.738 176.288 -0.550 RESID 139 (E): CA 57.543 57.543 57.420 0.122 RESID 139 (E): CB 28.801 28.801 28.695 0.106 RESID 140 (D): N 121.275 121.275 119.478 1.797 RESID 140 (D): HA 4.626 4.626 4.854 -0.228 RESID 140 (D): C 173.775 173.775 176.054 -2.279 RESID 140 (D): CA 52.445 52.445 53.165 -0.720 RESID 140 (D): CB 39.864 39.864 40.738 -0.874 RESID 141 (E): N 127.790 127.790 121.538 6.252 RESID 141 (E): HA 2.317 2.317 4.070 -1.753 RESID 141 (E): C 177.695 177.695 177.782 -0.087 RESID 141 (E): CA 59.241 59.241 59.876 -0.635 RESID 141 (E): CB 29.779 29.779 29.162 0.617 RESID 142 (E): N 116.405 116.405 119.930 -3.525 RESID 142 (E): HA 3.921 3.921 3.936 -0.015 RESID 142 (E): C 179.454 179.454 179.093 0.361 RESID 142 (E): CA 58.891 58.891 58.826 0.065 RESID 142 (E): CB 29.018 29.018 28.778 0.240 RESID 143 (G): N 108.715 108.715 106.976 1.739 RESID 143 (G): C 177.624 177.624 175.928 1.696 RESID 143 (G): CA 47.291 47.291 46.405 0.886 RESID 144 (W): N 123.257 123.257 124.625 -1.368 RESID 144 (W): HA 4.178 4.178 4.365 -0.187 RESID 144 (W): C 178.411 178.411 177.476 0.935 RESID 144 (W): CA 61.970 61.970 58.936 3.034 RESID 144 (W): CB 30.110 30.110 28.945 1.165 RESID 145 (K): N 119.430 119.430 118.561 0.869 RESID 145 (K): HA 3.467 3.467 3.469 -0.002 RESID 145 (K): C 177.648 177.648 178.545 -0.897 RESID 145 (K): CA 61.396 61.396 59.925 1.471 RESID 145 (K): CB 32.320 32.320 31.977 0.343 RESID 146 (K): N 116.685 116.685 119.314 -2.629 RESID 146 (K): HA 3.753 3.753 4.157 -0.404 RESID 146 (K): C 179.491 179.491 178.714 0.777 RESID 146 (K): CA 59.467 59.467 59.098 0.369 RESID 146 (K): CB 32.554 32.554 32.189 0.365 RESID 147 (F): N 122.791 122.791 119.848 2.943 RESID 147 (F): HA 4.148 4.148 4.221 -0.073 RESID 147 (F): C 175.416 175.416 178.463 -3.047 RESID 147 (F): CA 61.782 61.782 61.399 0.383 RESID 147 (F): CB 40.396 40.396 39.372 1.024 RESID 148 (C): N 113.276 113.276 118.058 -4.782 RESID 148 (C): HA 4.021 4.021 4.335 -0.314 RESID 148 (C): C 175.146 175.146 175.704 -0.558 RESID 148 (C): CA 62.265 62.265 62.208 0.057 RESID 148 (C): CB 27.880 27.880 27.860 0.020 RESID 149 (L): N 112.756 112.756 119.060 -6.304 RESID 149 (L): HA 4.218 4.218 3.775 0.443 RESID 149 (L): C 177.534 177.534 175.762 1.772 RESID 149 (L): CA 54.252 54.252 53.177 1.075 RESID 149 (L): CB 41.974 41.974 40.768 1.206 RESID 150 (G): N 107.092 107.092 107.233 -0.141 RESID 150 (G): C 173.375 173.375 173.882 -0.507 RESID 150 (G): CA 44.666 44.666 46.364 -1.698 RESID 151 (E): N 118.364 118.364 117.543 0.821 RESID 152 (K): HA 4.106 4.106 4.071 0.035 RESID 152 (K): C 178.231 178.231 178.106 0.125 RESID 152 (K): CA 58.885 58.885 59.023 -0.139 RESID 152 (K): CB 32.213 32.213 31.442 0.771 RESID 153 (L): N 119.657 119.657 117.018 2.639 RESID 153 (L): HA 4.385 4.385 4.094 0.291 RESID 153 (L): C 178.463 178.463 177.568 0.895 RESID 153 (L): CA 56.188 56.188 57.220 -1.032 RESID 153 (L): CB 42.157 42.157 40.935 1.222 RESID 154 (C): N 116.158 116.158 114.899 1.259 RESID 154 (C): HA 4.548 4.548 4.443 0.105 RESID 154 (C): C 174.526 174.526 176.239 -1.713 RESID 154 (C): CA 60.472 60.472 60.569 -0.097 RESID 154 (C): CB 27.945 27.945 27.701 0.244 RESID 155 (A): N 124.147 124.147 121.675 2.472 RESID 155 (A): HA 4.380 4.380 4.174 0.206 RESID 155 (A): C 177.391 177.391 177.625 -0.234 RESID 155 (A): CA 52.727 52.727 54.077 -1.349 RESID 155 (A): CB 19.354 19.354 19.211 0.143 RESID 156 (D): N 119.603 119.603 114.200 5.403 RESID 156 (D): HA 4.608 4.608 4.613 -0.005 RESID 156 (D): C 176.796 176.796 176.058 0.738 RESID 156 (D): CA 54.630 54.630 54.716 -0.086 RESID 156 (D): CB 41.169 41.169 41.163 0.006 RESID 157 (G): N 109.205 109.205 107.797 1.408 RESID 157 (G): C 173.865 173.865 173.063 0.802 RESID 157 (G): CA 45.414 45.414 45.156 0.258 RESID 158 (A): N 123.588 123.588 122.919 0.669 RESID 158 (A): HA 4.371 4.371 4.662 -0.291 RESID 158 (A): C 177.642 177.642 177.689 -0.047 RESID 158 (A): CA 52.464 52.464 52.261 0.203 RESID 158 (A): CB 19.364 19.364 19.895 -0.531 RESID 159 (V): N 118.925 118.925 122.439 -3.514 RESID 159 (V): HA 4.172 4.172 3.837 0.335 RESID 159 (V): C 176.331 176.331 177.364 -1.033 RESID 159 (V): CA 62.091 62.091 63.657 -1.566 RESID 159 (V): CB 32.935 32.935 31.726 1.209 RESID 160 (G): N 112.655 112.655 105.374 7.281 RESID 160 (G): C 171.620 171.620 172.608 -0.988 RESID 160 (G): CA 44.473 44.473 44.778 -0.305 RESID 161 (P): HA 4.422 4.422 4.251 0.171 RESID 161 (P): C 176.808 176.808 176.919 -0.111 RESID 161 (P): CA 63.101 63.101 63.582 -0.481 RESID 161 (P): CB 32.203 32.203 32.028 0.175 RESID 162 (A): N 124.348 124.348 118.011 6.337 RESID 162 (A): HA 4.380 4.380 4.331 0.049 RESID 162 (A): C 178.026 178.026 177.586 0.440 RESID 162 (A): CA 52.450 52.450 53.025 -0.575 RESID 162 (A): CB 19.240 19.240 17.428 1.812 RESID 163 (T): N 113.128 113.128 113.806 -0.678 RESID 163 (T): HA 4.328 4.328 4.419 -0.091 RESID 163 (T): C 174.355 174.355 175.235 -0.880 RESID 163 (T): CA 61.670 61.670 63.105 -1.435 RESID 163 (T): CB 69.971 69.971 70.013 -0.042 RESID 164 (N): N 120.319 120.319 118.112 2.207 RESID 164 (N): HA 4.697 4.697 4.726 -0.029 RESID 164 (N): C 174.988 174.988 174.367 0.621 RESID 164 (N): CA 53.427 53.427 53.730 -0.303 RESID 164 (N): CB 38.927 38.927 39.929 -1.002 RESID 165 (E): N 120.868 120.868 118.327 2.541 RESID 165 (E): HA 4.289 4.289 4.081 0.208 RESID 165 (E): C 176.177 176.177 174.339 1.838 RESID 165 (E): CA 56.577 56.577 57.903 -1.326 RESID 165 (E): CB 30.417 30.417 27.820 2.597 RESID 166 (S): N 117.833 117.833 113.711 4.122 RESID 166 (S): HA 4.740 4.740 4.732 0.008 RESID 166 (S): C 172.694 172.694 172.438 0.256 RESID 166 (S): CA 56.198 56.198 57.188 -0.990 RESID 166 (S): CB 63.407 63.407 63.690 -0.283 RESID 167 (P): HA 4.429 4.429 4.478 -0.049 RESID 167 (P): C 177.265 177.265 175.784 1.481 RESID 167 (P): CA 63.422 63.422 62.987 0.435 RESID 167 (P): CB 32.082 32.082 31.309 0.773 RESID 168 (G): N 108.837 108.837 106.429 2.408 RESID 168 (G): C 173.590 173.590 174.587 -0.997 RESID 168 (G): CA 45.059 45.059 44.700 0.359 RESID 169 (I): N 119.691 119.691 124.048 -4.357 RESID 169 (I): HA 4.001 4.001 3.854 0.147 RESID 169 (I): C 175.275 175.275 175.894 -0.619 RESID 169 (I): CA 60.878 60.878 63.018 -2.140 RESID 169 (I): CB 38.625 38.625 37.952 0.673 RESID 170 (D): N 124.583 124.583 114.957 9.626 RESID 170 (D): HA 4.552 4.552 4.628 -0.076 RESID 170 (D): C 176.515 176.515 176.997 -0.482 RESID 170 (D): CA 53.250 53.250 55.050 -1.800 RESID 170 (D): CB 40.985 40.985 40.947 0.038 RESID 171 (Y): N 122.414 122.414 119.274 3.140 RESID 171 (Y): HA 4.135 4.135 4.287 -0.152 RESID 171 (Y): C 177.214 177.214 176.539 0.675 RESID 171 (Y): CA 58.577 58.577 60.214 -1.637 RESID 171 (Y): CB 36.911 36.911 37.294 -0.383 RESID 172 (V): N 120.335 120.335 118.259 2.076 RESID 172 (V): HA 3.829 3.829 3.579 0.250 RESID 172 (V): CA 64.861 64.861 64.266 0.595 RESID 172 (V): CB 31.768 31.768 31.120 0.648 RESID 173 (Q): N 118.304 118.304 116.535 1.769 RESID 173 (Q): HA 4.200 4.200 4.319 -0.119 RESID 173 (Q): CA 57.939 57.939 56.053 1.886 RESID 173 (Q): CB 29.689 29.689 28.475 1.214 RESID 174 (I): N 114.015 114.015 117.408 -3.393 RESID 174 (I): HA 4.394 4.394 4.068 0.326 RESID 174 (I): C 175.688 175.688 176.069 -0.381 RESID 174 (I): CA 61.928 61.928 61.127 0.801 RESID 174 (I): CB 39.316 39.316 38.787 0.529 RESID 175 (G): N 112.321 112.321 109.056 3.265 RESID 175 (G): C 172.615 172.615 173.930 -1.315 RESID 175 (G): CA 44.282 44.282 45.818 -1.536 RESID 176 (F): N 122.188 122.188 121.445 0.743 RESID 176 (F): HA 4.188 4.188 4.922 -0.734 RESID 176 (F): C 176.978 176.978 174.286 2.692 RESID 176 (F): CB 38.848 38.848 38.630 0.218 RESID 178 (P): C 174.133 174.133 175.743 -1.610 RESID 178 (P): CA 61.575 61.575 63.482 -1.907 RESID 178 (P): CB 25.894 25.894 32.175 -6.281 RESID 179 (L): N 123.609 123.609 121.423 2.186 RESID 179 (L): HA 3.950 3.950 4.666 -0.716 RESID 179 (L): C 178.367 178.367 177.848 0.519 RESID 179 (L): CA 54.063 54.063 53.182 0.881 RESID 179 (L): CB 40.990 40.990 45.596 -4.606 RESID 180 (L): N 128.572 128.572 119.837 8.735 RESID 180 (L): HA 3.828 3.828 3.958 -0.130 RESID 180 (L): CA 58.807 58.807 57.792 1.015 RESID 180 (L): CB 40.276 40.276 41.502 -1.226 RESID 181 (S): C 174.642 174.642 175.684 -1.042 RESID 181 (S): CA 60.987 60.987 60.118 0.869 RESID 181 (S): CB 61.741 61.741 61.785 -0.044 RESID 182 (I): N 119.605 119.605 121.949 -2.344 RESID 182 (I): HA 4.149 4.149 3.713 0.436 RESID 182 (I): C 177.877 177.877 177.916 -0.039 RESID 182 (I): CA 64.361 64.361 64.496 -0.135 RESID 182 (I): CB 39.646 39.646 38.005 1.641 RESID 183 (V): N 110.797 110.797 118.227 -7.430 RESID 183 (V): HA 4.243 4.243 3.699 0.544 RESID 183 (V): C 179.893 179.893 177.692 2.201 RESID 183 (V): CA 65.075 65.075 66.412 -1.337 RESID 183 (V): CB 30.986 30.986 31.165 -0.179 RESID 184 (S): N 115.563 115.563 113.230 2.333 RESID 184 (S): HA 4.174 4.174 4.238 -0.064 RESID 184 (S): C 173.984 173.984 175.076 -1.092 RESID 184 (S): CA 62.253 62.253 60.515 1.738 RESID 184 (S): CB 63.338 63.338 63.261 0.077 RESID 185 (R): N 116.202 116.202 120.386 -4.184 RESID 185 (R): HA 4.243 4.243 4.291 -0.048 RESID 185 (R): C 176.021 176.021 176.204 -0.183 RESID 185 (R): CA 56.203 56.203 56.505 -0.302 RESID 185 (R): CB 31.515 31.515 30.727 0.788 RESID 186 (M): N 119.479 119.479 118.372 1.107 RESID 186 (M): HA 4.416 4.416 4.431 -0.015 RESID 186 (M): C 175.734 175.734 175.505 0.229 RESID 186 (M): CA 55.830 55.830 54.142 1.688 RESID 186 (M): CB 34.738 34.738 33.101 1.637 RESID 187 (N): N 123.186 123.186 119.667 3.519 RESID 187 (N): HA 4.750 4.750 4.652 0.098 RESID 187 (N): C 175.022 175.022 176.492 -1.470 RESID 187 (N): CA 51.625 51.625 53.437 -1.812 RESID 187 (N): CB 37.533 37.533 40.521 -2.988 RESID 188 (Q): N 117.929 117.929 122.527 -4.598 RESID 188 (Q): HA 3.893 3.893 4.148 -0.255 RESID 188 (Q): C 178.714 178.714 178.139 0.575 RESID 188 (Q): CA 59.063 59.063 58.716 0.347 RESID 188 (Q): CB 28.347 28.347 28.550 -0.203 RESID 189 (A): N 123.962 123.962 121.021 2.941 RESID 189 (A): HA 4.044 4.044 4.169 -0.125 RESID 189 (A): C 180.198 180.198 179.046 1.152 RESID 189 (A): CA 55.111 55.111 54.976 0.135 RESID 189 (A): CB 17.659 17.659 18.586 -0.927 RESID 190 (T): N 117.279 117.279 115.897 1.382 RESID 190 (T): HA 3.710 3.710 4.021 -0.311 RESID 190 (T): C 174.750 174.750 176.621 -1.871 RESID 190 (T): CA 67.393 67.393 67.003 0.390 RESID 190 (T): CB 68.105 68.105 68.532 -0.427 RESID 191 (V): N 122.239 122.239 120.509 1.730 RESID 191 (V): HA 3.186 3.186 3.669 -0.483 RESID 191 (V): C 176.882 176.882 177.107 -0.225 RESID 191 (V): CA 67.527 67.527 66.167 1.360 RESID 191 (V): CB 32.123 32.123 31.774 0.349 RESID 192 (T): N 111.894 111.894 114.152 -2.258 RESID 192 (T): HA 3.459 3.459 3.985 -0.526 RESID 192 (T): C 175.666 175.666 176.289 -0.623 RESID 192 (T): CA 67.533 67.533 66.291 1.242 RESID 192 (T): CB 68.248 68.248 68.358 -0.110 RESID 193 (S): N 118.686 118.686 117.293 1.393 RESID 193 (S): HA 3.713 3.713 4.070 -0.357 RESID 193 (S): C 173.226 173.226 176.605 -3.379 RESID 193 (S): CA 62.746 62.746 60.951 1.795 RESID 193 (S): CB 68.162 68.162 63.039 5.123 RESID 194 (V): N 120.000 120.000 122.994 -2.994 RESID 194 (V): HA 2.900 2.900 3.599 -0.699 RESID 194 (V): C 177.845 177.845 176.246 1.599 RESID 194 (V): CA 66.958 66.958 65.777 1.181 RESID 194 (V): CB 30.114 30.114 31.823 -1.708 RESID 195 (L): N 120.329 120.329 118.530 1.799 RESID 195 (L): HA 3.821 3.821 3.926 -0.105 RESID 195 (L): C 178.974 178.974 177.957 1.017 RESID 195 (L): CA 58.551 58.551 57.092 1.459 RESID 195 (L): CB 41.636 41.636 41.454 0.182 RESID 196 (E): N 122.806 122.806 118.166 4.640 RESID 196 (E): HA 4.399 4.399 3.852 0.547 RESID 196 (E): C 178.134 178.134 178.827 -0.693 RESID 196 (E): CA 59.992 59.992 59.165 0.827 RESID 196 (E): CB 28.155 28.155 28.974 -0.819 RESID 197 (Y): N 120.410 120.410 118.341 2.069 RESID 197 (Y): HA 4.657 4.657 4.292 0.365 RESID 197 (Y): C 179.872 179.872 178.263 1.609 RESID 197 (Y): CA 57.821 57.821 59.281 -1.460 RESID 197 (Y): CB 36.786 36.786 37.481 -0.695 RESID 198 (L): N 117.434 117.434 118.386 -0.952 RESID 198 (L): HA 4.226 4.226 3.734 0.492 RESID 198 (L): C 179.537 179.537 179.235 0.302 RESID 198 (L): CA 57.633 57.633 57.654 -0.021 RESID 198 (L): CB 40.866 40.866 40.954 -0.088 RESID 199 (S): N 117.148 117.148 113.494 3.654 RESID 199 (S): HA 4.345 4.345 4.284 0.061 RESID 199 (S): C 177.663 177.663 175.623 2.040 RESID 199 (S): CA 62.939 62.939 60.652 2.287 RESID 199 (S): CB 62.782 62.782 63.367 -0.585 RESID 200 (N): N 122.493 122.493 118.689 3.804 RESID 200 (N): HA 4.533 4.533 4.608 -0.075 RESID 200 (N): C 178.804 178.804 177.122 1.682 RESID 200 (N): CA 55.638 55.638 55.499 0.139 RESID 200 (N): CB 36.952 36.952 38.416 -1.464 RESID 201 (W): N 122.614 122.614 118.972 3.642 RESID 201 (W): HA 4.282 4.282 4.174 0.108 RESID 201 (W): C 177.974 177.974 176.181 1.793 RESID 201 (W): CA 61.575 61.575 59.932 1.643 RESID 201 (W): CB 29.515 29.515 29.866 -0.351 RESID 202 (F): N 117.552 117.552 113.637 3.915 RESID 202 (F): HA 4.523 4.523 4.619 -0.096 RESID 202 (F): C 176.984 176.984 176.000 0.984 RESID 202 (F): CA 55.453 55.453 58.775 -3.322 RESID 202 (F): CB 34.368 34.368 39.472 -5.104 RESID 203 (G): N 105.565 105.565 107.389 -1.824 RESID 203 (G): C 173.537 173.537 175.513 -1.976 RESID 203 (G): CA 46.927 46.927 46.033 0.894 RESID 204 (E): N 114.625 114.625 120.415 -5.790 RESID 204 (E): HA 4.474 4.474 4.105 0.369 RESID 204 (E): C 175.819 175.819 176.654 -0.835 RESID 204 (E): CA 55.343 55.343 58.074 -2.731 RESID 204 (E): CB 31.802 31.802 29.739 2.063 RESID 205 (R): N 120.645 120.645 119.201 1.444 RESID 205 (R): HA 4.474 4.474 4.610 -0.136 RESID 205 (R): C 173.825 173.825 174.983 -1.158 RESID 205 (R): CA 54.214 54.214 54.938 -0.724 RESID 205 (R): CB 32.010 32.010 29.482 2.528 RESID 206 (D): N 116.772 116.772 122.922 -6.150 RESID 206 (D): HA 4.815 4.815 4.706 0.109 RESID 206 (D): C 175.551 175.551 175.594 -0.043 RESID 206 (D): CA 52.886 52.886 53.777 -0.891 RESID 206 (D): CB 42.347 42.347 43.599 -1.252 RESID 207 (F): N 119.579 119.579 114.324 5.255 RESID 207 (F): HA 4.032 4.032 4.456 -0.424 RESID 207 (F): C 174.703 174.703 173.951 0.752 RESID 207 (F): CA 60.171 60.171 57.809 2.362 RESID 207 (F): CB 40.892 40.892 38.678 2.213 RESID 208 (T): N 116.552 116.552 119.858 -3.306 RESID 208 (T): HA 4.891 4.891 3.559 1.332 RESID 208 (T): C 173.413 173.413 173.775 -0.362 RESID 208 (T): CA 57.953 57.953 63.921 -5.968 RESID 208 (T): CB 70.342 70.342 68.002 2.340 RESID 209 (P): HA 4.251 4.251 4.220 0.031 RESID 209 (P): C 177.241 177.241 178.228 -0.987 RESID 209 (P): CA 65.267 65.267 65.267 0.000 RESID 209 (P): CB 32.154 32.154 32.075 0.079 RESID 210 (E): N 115.808 115.808 117.131 -1.323 RESID 210 (E): HA 3.852 3.852 4.130 -0.278 RESID 210 (E): C 179.293 179.293 178.974 0.319 RESID 210 (E): CA 61.174 61.174 58.603 2.571 RESID 210 (E): CB 28.343 28.343 28.993 -0.650 RESID 211 (L): N 117.946 117.946 122.312 -4.366 RESID 211 (L): HA 3.848 3.848 4.035 -0.187 RESID 211 (L): C 178.109 178.109 178.224 -0.115 RESID 211 (L): CA 57.588 57.588 57.294 0.294 RESID 211 (L): CB 41.805 41.805 41.736 0.070 RESID 212 (G): N 106.403 106.403 106.742 -0.339 RESID 212 (G): C 174.564 174.564 175.768 -1.204 RESID 212 (G): CA 48.868 48.868 47.196 1.672 RESID 213 (R): N 118.309 118.309 121.041 -2.732 RESID 213 (R): HA 2.890 2.890 4.201 -1.311 RESID 213 (R): C 179.327 179.327 178.785 0.542 RESID 213 (R): CA 59.772 59.772 59.379 0.393 RESID 213 (R): CB 29.460 29.460 30.224 -0.765 RESID 214 (W): N 118.741 118.741 120.615 -1.874 RESID 214 (W): HA 3.958 3.958 4.479 -0.521 RESID 214 (W): C 178.237 178.237 178.080 0.157 RESID 214 (W): CA 62.810 62.810 58.657 4.153 RESID 214 (W): CB 30.051 30.051 29.914 0.137 RESID 215 (L): N 117.952 117.952 120.763 -2.811 RESID 215 (L): HA 4.011 4.011 3.722 0.289 RESID 215 (L): C 178.146 178.146 178.250 -0.104 RESID 215 (L): CA 58.689 58.689 58.319 0.370 RESID 215 (L): CB 42.080 42.080 41.616 0.464 RESID 216 (Y): N 117.989 117.989 116.992 0.997 RESID 216 (Y): HA 3.802 3.802 4.092 -0.290 RESID 216 (Y): C 176.129 176.129 177.360 -1.231 RESID 216 (Y): CA 62.616 62.616 61.900 0.716 RESID 216 (Y): CB 40.457 40.457 37.582 2.875 RESID 217 (A): N 119.701 119.701 121.957 -2.256 RESID 217 (A): HA 3.903 3.903 3.949 -0.046 RESID 217 (A): C 179.065 179.065 178.922 0.143 RESID 217 (A): CA 55.265 55.265 54.501 0.764 RESID 217 (A): CB 20.303 20.303 17.590 2.713 RESID 218 (L): N 116.571 116.571 118.037 -1.466 RESID 218 (L): HA 4.018 4.018 3.941 0.077 RESID 218 (L): C 179.727 179.727 179.217 0.510 RESID 218 (L): CA 58.455 58.455 57.708 0.747 RESID 218 (L): CB 41.090 41.090 41.804 -0.714 RESID 219 (L): N 117.767 117.767 120.075 -2.308 RESID 219 (L): HA 4.033 4.033 3.830 0.203 RESID 219 (L): C 179.957 179.957 179.067 0.890 RESID 219 (L): CA 58.289 58.289 57.988 0.301 RESID 219 (L): CB 41.198 41.198 40.943 0.255 RESID 220 (A): N 120.157 120.157 119.713 0.444 RESID 220 (A): HA 3.634 3.634 4.124 -0.490 RESID 220 (A): C 177.257 177.257 177.770 -0.513 RESID 220 (A): CA 54.629 54.629 54.111 0.518 RESID 220 (A): CB 17.526 17.526 18.125 -0.599 RESID 221 (C): N 112.095 112.095 115.105 -3.010 RESID 221 (C): HA 4.215 4.215 4.380 -0.165 RESID 221 (C): C 175.443 175.443 174.191 1.252 RESID 221 (C): CA 60.730 60.730 58.983 1.748 RESID 221 (C): CB 29.176 29.176 29.139 0.037 RESID 222 (L): N 123.837 123.837 123.155 0.682 RESID 222 (L): HA 4.443 4.443 4.353 0.090 RESID 222 (L): C 176.700 176.700 176.535 0.165 RESID 222 (L): CA 55.541 55.541 54.921 0.620 RESID 222 (L): CB 43.127 43.127 41.987 1.140 RESID 223 (E): N 127.156 127.156 124.952 2.204 RESID 223 (E): HA 4.287 4.287 4.368 -0.081 RESID 223 (E): C 175.048 175.048 176.798 -1.750 RESID 223 (E): CA 56.599 56.599 55.823 0.776 RESID 223 (E): CB 30.868 30.868 30.539 0.329 RESID 224 (K): N 119.284 119.284 119.584 -0.300 RESID 224 (K): HA 4.442 4.442 4.157 0.285 RESID 224 (K): C 175.151 175.151 175.809 -0.658 RESID 224 (K): CA 54.211 54.211 59.279 -5.068 RESID 224 (K): CB 33.633 33.633 30.996 2.637 RESID 225 (P): HA 4.512 4.512 4.419 0.093 RESID 225 (P): C 175.713 175.713 176.182 -0.469 RESID 225 (P): CA 61.820 61.820 63.343 -1.523 RESID 225 (P): CB 34.313 34.313 32.023 2.289 RESID 226 (L): N 122.647 122.647 123.568 -0.921 RESID 226 (L): HA 4.365 4.365 4.587 -0.222 RESID 226 (L): C 178.558 178.558 176.962 1.596 RESID 226 (L): CA 55.079 55.079 53.832 1.247 RESID 226 (L): CB 42.583 42.583 42.935 -0.353 RESID 227 (L): N 125.533 125.533 125.534 -0.001 RESID 227 (L): HA 4.563 4.563 4.573 -0.010 RESID 227 (L): C 176.406 176.406 177.269 -0.863 RESID 227 (L): CA 53.812 53.812 53.348 0.464 RESID 227 (L): CB 40.202 40.202 41.971 -1.769 RESID 228 (P): HA 4.295 4.295 4.255 0.040 RESID 228 (P): C 179.449 179.449 178.774 0.675 RESID 228 (P): CA 66.350 66.350 65.575 0.775 RESID 228 (P): CB 31.957 31.957 31.959 -0.002 RESID 229 (E): N 116.897 116.897 119.224 -2.327 RESID 229 (E): HA 4.121 4.121 4.102 0.019 RESID 229 (E): C 178.771 178.771 178.239 0.532 RESID 229 (E): CA 59.886 59.886 59.464 0.422 RESID 229 (E): CB 28.516 28.516 28.892 -0.376 RESID 230 (A): N 121.490 121.490 122.092 -0.602 RESID 230 (A): HA 4.063 4.063 3.928 0.135 RESID 230 (A): C 178.464 178.464 179.648 -1.184 RESID 230 (A): CA 54.786 54.786 54.995 -0.209 RESID 230 (A): CB 19.294 19.294 17.957 1.337 RESID 231 (H): N 118.035 118.035 116.273 1.762 RESID 231 (H): HA 4.003 4.003 4.072 -0.069 RESID 231 (H): C 176.548 176.548 177.634 -1.086 RESID 231 (H): CA 60.035 60.035 58.534 1.501 RESID 231 (H): CB 30.636 30.636 29.322 1.314 RESID 232 (S): N 111.430 111.430 115.336 -3.906 RESID 232 (S): HA 4.055 4.055 4.095 -0.040 RESID 232 (S): C 177.604 177.604 176.650 0.954 RESID 232 (S): CA 61.562 61.562 61.800 -0.238 RESID 232 (S): CB 62.659 62.659 63.153 -0.494 RESID 233 (L): N 121.487 121.487 119.670 1.817 RESID 233 (L): HA 4.124 4.124 4.051 0.073 RESID 233 (L): C 179.954 179.954 178.552 1.402 RESID 233 (L): CA 57.882 57.882 58.213 -0.331 RESID 233 (L): CB 42.690 42.690 41.124 1.566 RESID 234 (I): N 113.730 113.730 116.521 -2.791 RESID 234 (I): HA 4.022 4.022 3.555 0.467 RESID 234 (I): C 177.628 177.628 177.820 -0.192 RESID 234 (I): CA 65.837 65.837 64.499 1.338 RESID 234 (I): CB 36.769 36.769 37.037 -0.268 RESID 235 (R): N 121.994 121.994 120.049 1.945 RESID 235 (R): HA 3.812 3.812 3.955 -0.143 RESID 235 (R): C 178.236 178.236 178.585 -0.349 RESID 235 (R): CA 60.358 60.358 59.930 0.428 RESID 236 (Q): N 119.391 119.391 117.599 1.792 RESID 236 (Q): HA 4.035 4.035 4.113 -0.078 RESID 236 (Q): C 178.759 178.759 178.952 -0.193 RESID 236 (Q): CA 58.802 58.802 58.628 0.174 RESID 236 (Q): CB 28.119 28.119 28.519 -0.400 RESID 237 (L): N 121.178 121.178 116.282 4.896 RESID 237 (L): HA 4.347 4.347 4.145 0.202 RESID 237 (L): C 179.032 179.032 178.392 0.640 RESID 237 (L): CA 58.030 58.030 57.493 0.537 RESID 237 (L): CB 42.065 42.065 40.755 1.310 RESID 238 (A): N 121.754 121.754 122.364 -0.610 RESID 238 (A): HA 3.951 3.951 4.027 -0.076 RESID 238 (A): C 179.520 179.520 179.536 -0.016 RESID 238 (A): CA 55.894 55.894 54.890 1.004 RESID 238 (A): CB 18.162 18.162 18.383 -0.221 RESID 239 (R): N 118.120 118.120 116.991 1.129 RESID 239 (R): HA 4.010 4.010 4.047 -0.037 RESID 239 (R): C 179.055 179.055 179.072 -0.017 RESID 239 (R): CA 59.883 59.883 59.071 0.812 RESID 239 (R): CB 29.546 29.546 30.140 -0.594 RESID 240 (R): N 121.372 121.372 119.332 2.040 RESID 240 (R): C 178.491 178.491 178.428 0.063 RESID 240 (R): CA 57.808 57.808 59.419 -1.611 RESID 241 (C): N 116.184 116.184 116.554 -0.370 RESID 241 (C): HA 4.178 4.178 4.195 -0.017 RESID 241 (C): C 176.551 176.551 176.981 -0.430 RESID 241 (C): CA 64.845 64.845 63.726 1.119 RESID 241 (C): CB 27.364 27.364 27.590 -0.226 RESID 242 (S): N 114.697 114.697 115.062 -0.365 RESID 242 (S): HA 3.986 3.986 4.138 -0.152 RESID 242 (S): CA 62.000 62.000 61.556 0.444 RESID 242 (S): CB 62.769 62.769 62.750 0.019 RESID 243 (E): N 122.380 122.380 121.927 0.453 RESID 243 (E): HA 4.023 4.023 4.104 -0.081 RESID 243 (E): C 179.484 179.484 178.452 1.032 RESID 243 (E): CA 59.394 59.394 58.989 0.405 RESID 243 (E): CB 30.009 30.009 28.777 1.232 RESID 244 (V): N 118.336 118.336 119.903 -1.567 RESID 244 (V): HA 3.723 3.723 3.603 0.120 RESID 244 (V): C 178.304 178.304 178.028 0.276 RESID 244 (V): CA 65.967 65.967 65.610 0.357 RESID 244 (V): CB 31.601 31.601 31.146 0.455 RESID 245 (R): N 120.212 120.212 118.918 1.294 RESID 245 (R): HA 3.728 3.728 4.025 -0.297 RESID 245 (R): C 177.255 177.255 178.168 -0.913 RESID 245 (R): CA 59.586 59.586 59.364 0.222 RESID 245 (R): CB 30.794 30.794 30.007 0.787 RESID 246 (L): N 116.383 116.383 117.056 -0.673 RESID 246 (L): HA 4.189 4.189 4.156 0.033 RESID 246 (L): C 178.279 178.279 177.638 0.641 RESID 246 (L): CA 56.764 56.764 56.439 0.325 RESID 246 (L): CB 42.330 42.330 42.087 0.244 RESID 247 (L): N 117.433 117.433 116.843 0.590 RESID 247 (L): HA 4.339 4.339 4.202 0.137 RESID 247 (L): C 177.930 177.930 177.416 0.514 RESID 247 (L): CA 55.024 55.024 55.523 -0.499 RESID 247 (L): CB 42.254 42.254 42.259 -0.005 RESID 248 (V): N 118.009 118.009 114.771 3.238 RESID 248 (V): HA 4.007 4.007 3.713 0.294 RESID 248 (V): C 176.093 176.093 175.234 0.859 RESID 248 (V): CA 62.753 62.753 63.312 -0.559 RESID 248 (V): CB 32.142 32.142 32.413 -0.271 RESID 249 (D): N 123.889 123.889 123.932 -0.043 RESID 249 (D): HA 4.639 4.639 4.643 -0.004 RESID 249 (D): C 176.171 176.171 176.047 0.124 RESID 249 (D): CA 55.031 55.031 54.662 0.369 RESID 249 (D): CB 42.089 42.089 41.615 0.474 RESID 250 (S): N 113.509 113.509 113.235 0.274 RESID 250 (S): HA 4.592 4.592 4.679 -0.087 RESID 250 (S): C 174.673 174.673 174.649 0.024 RESID 250 (S): CA 57.626 57.626 57.375 0.251 RESID 250 (S): CB 64.536 64.536 65.522 -0.986 RESID 251 (K): N 123.089 123.089 120.513 2.576 RESID 251 (K): HA 4.065 4.065 4.282 -0.217 RESID 251 (K): C 175.837 175.837 176.582 -0.745 RESID 251 (K): CA 57.490 57.490 58.084 -0.594 RESID 251 (K): CB 32.100 32.100 32.396 -0.296 RESID 252 (D): N 117.431 117.431 120.481 -3.050 RESID 252 (D): HA 4.624 4.624 4.659 -0.035 RESID 252 (D): C 175.468 175.468 176.173 -0.705 RESID 252 (D): CA 54.110 54.110 55.093 -0.983 RESID 252 (D): CB 41.098 41.098 39.572 1.526 RESID 253 (D): N 122.247 122.247 119.601 2.646 RESID 253 (D): HA 4.452 4.452 4.348 0.104 RESID 253 (D): CA 55.120 55.120 56.090 -0.970 RESID 253 (D): CB 43.601 43.601 41.008 2.593 RESID 254 (E): N 126.031 126.031 113.453 12.578 RESID 254 (E): CA 58.628 58.628 58.851 -0.223 RESID 254 (E): CB 29.695 29.695 28.361 1.334 RESID 255 (R): N 119.113 119.113 116.710 2.403 RESID 255 (R): HA 4.187 4.187 4.445 -0.258 RESID 255 (R): C 177.334 177.334 177.528 -0.194 RESID 255 (R): CA 58.540 58.540 58.037 0.503 RESID 256 (V): N 116.595 116.595 122.257 -5.662 RESID 256 (V): HA 3.325 3.325 3.823 -0.498 RESID 256 (V): CA 69.497 69.497 68.128 1.369 RESID 256 (V): CB 29.501 29.501 29.414 0.087 RESID 257 (P): HA 3.578 3.578 4.271 -0.693 RESID 257 (P): C 177.704 177.704 178.406 -0.702 RESID 257 (P): CA 66.171 66.171 66.413 -0.242 RESID 257 (P): CB 31.669 31.669 30.658 1.011 RESID 258 (A): N 117.252 117.252 120.215 -2.963 RESID 258 (A): HA 3.950 3.950 4.000 -0.050 RESID 258 (A): C 179.046 179.046 179.914 -0.868 RESID 258 (A): CA 55.122 55.122 54.996 0.126 RESID 258 (A): CB 21.015 21.015 18.413 2.602 RESID 259 (L): N 117.741 117.741 119.567 -1.826 RESID 259 (L): HA 3.759 3.759 3.957 -0.198 RESID 259 (L): C 178.676 178.676 179.008 -0.332 RESID 259 (L): CA 58.027 58.027 58.119 -0.092 RESID 259 (L): CB 41.256 41.256 41.861 -0.605 RESID 260 (N): N 116.085 116.085 117.286 -1.201 RESID 260 (N): HA 4.182 4.182 4.364 -0.182 RESID 260 (N): C 178.872 178.872 177.721 1.151 RESID 260 (N): CA 55.750 55.750 56.486 -0.736 RESID 260 (N): CB 37.615 37.615 38.811 -1.196 RESID 261 (L): N 122.547 122.547 120.798 1.749 RESID 261 (L): HA 4.163 4.163 4.198 -0.035 RESID 261 (L): C 176.074 176.074 177.897 -1.823 RESID 261 (L): CA 54.422 54.422 57.387 -2.965 RESID 261 (L): CB 41.084 41.084 42.247 -1.163 RESID 262 (L): N 118.924 118.924 119.385 -0.461 RESID 262 (L): HA 3.913 3.913 4.059 -0.146 RESID 262 (L): C 178.947 178.947 178.264 0.683 RESID 262 (L): CA 58.994 58.994 57.402 1.592 RESID 262 (L): CB 42.038 42.038 41.226 0.812 RESID 263 (I): N 117.776 117.776 118.586 -0.810 RESID 263 (I): HA 3.429 3.429 3.806 -0.377 RESID 263 (I): C 178.496 178.496 178.175 0.321 RESID 263 (I): CA 66.981 66.981 63.705 3.276 RESID 263 (I): CB 39.130 39.130 36.693 2.437 RESID 264 (C): N 121.278 121.278 118.963 2.315 RESID 264 (C): HA 4.395 4.395 4.134 0.261 RESID 264 (C): C 176.124 176.124 177.326 -1.202 RESID 264 (C): CA 61.571 61.571 63.481 -1.910 RESID 264 (C): CB 25.955 25.955 28.061 -2.107 RESID 265 (L): N 118.506 118.506 120.713 -2.207 RESID 265 (L): HA 3.963 3.963 3.914 0.049 RESID 265 (L): C 180.274 180.274 178.723 1.551 RESID 265 (L): CA 58.427 58.427 57.944 0.483 RESID 265 (L): CB 40.785 40.785 41.858 -1.073 RESID 266 (V): N 118.351 118.351 117.849 0.502 RESID 266 (V): HA 3.813 3.813 3.632 0.181 RESID 266 (V): CA 68.205 68.205 66.838 1.367 RESID 266 (V): CB 32.256 32.256 31.164 1.092 RESID 267 (S): N 112.360 112.360 113.705 -1.345 RESID 267 (S): HA 4.051 4.051 4.266 -0.215 RESID 267 (S): C 175.589 175.589 175.878 -0.289 RESID 267 (S): CA 60.618 60.618 61.273 -0.655 RESID 267 (S): CB 63.778 63.778 62.940 0.838 RESID 268 (R): N 116.867 116.867 121.195 -4.328 RESID 268 (R): HA 4.580 4.580 4.229 0.351 RESID 268 (R): C 177.681 177.681 178.389 -0.708 RESID 268 (R): CA 56.455 56.455 58.257 -1.802 RESID 268 (R): CB 31.050 31.050 30.665 0.385 RESID 269 (Y): N 119.113 119.113 120.974 -1.861 RESID 269 (Y): HA 4.297 4.297 4.287 0.010 RESID 269 (Y): C 175.992 175.992 177.195 -1.203 RESID 269 (Y): CA 61.927 61.927 61.438 0.489 RESID 269 (Y): CB 39.007 39.007 38.705 0.302 RESID 270 (F): N 113.253 113.253 119.625 -6.372 RESID 270 (F): HA 4.473 4.473 4.544 -0.071 RESID 270 (F): C 175.642 175.642 175.746 -0.104 RESID 270 (F): CA 59.203 59.203 58.689 0.514 RESID 270 (F): CB 38.372 38.372 40.015 -1.643 RESID 271 (D): N 112.615 112.615 116.281 -3.666 RESID 271 (D): HA 4.346 4.346 4.273 0.073 RESID 271 (D): C 175.421 175.421 175.538 -0.117 RESID 271 (D): CA 56.329 56.329 55.127 1.202 RESID 271 (D): CB 39.489 39.489 38.824 0.665 RESID 272 (Q): N 118.604 118.604 116.559 2.045 RESID 272 (Q): HA 4.756 4.756 3.924 0.832 RESID 272 (Q): C 176.580 176.580 176.631 -0.051 RESID 272 (Q): CA 52.056 52.056 56.066 -4.010 RESID 272 (Q): CB 26.224 26.224 26.589 -0.365 RESID 273 (R): N 120.769 120.769 122.416 -1.647 RESID 273 (R): HA 3.877 3.877 3.969 -0.092 RESID 273 (R): C 177.294 177.294 176.192 1.102 RESID 273 (R): CA 59.150 59.150 58.242 0.908 RESID 273 (R): CB 30.249 30.249 29.498 0.751 RESID 274 (D): N 116.531 116.531 118.550 -2.019 RESID 274 (D): HA 4.394 4.394 4.555 -0.161 RESID 274 (D): C 176.287 176.287 176.697 -0.410 RESID 274 (D): CA 55.013 55.013 56.030 -1.017 RESID 274 (D): CB 38.743 38.743 40.891 -2.148 RESID 275 (L): N 119.449 119.449 119.509 -0.060 RESID 275 (L): HA 4.422 4.422 4.521 -0.099 RESID 275 (L): C 175.775 175.775 175.166 0.609 RESID 275 (L): CA 53.986 53.986 53.990 -0.004 RESID 275 (L): CB 41.189 41.189 43.643 -2.454 RESID 276 (A): N 120.138 120.138 121.093 -0.955 RESID 276 (A): HA 4.193 4.193 4.429 -0.236 RESID 276 (A): C 178.151 178.151 176.442 1.709 RESID 276 (A): CA 52.193 52.193 51.558 0.635 RESID 276 (A): CB 19.789 19.789 20.195 -0.406 RESID 277 (D): N 120.481 120.481 118.732 1.749 RESID 277 (D): HA 4.675 4.675 4.290 0.385 RESID 277 (D): C 175.832 175.832 175.325 0.507 RESID 277 (D): CA 54.497 54.497 55.326 -0.829 RESID 277 (D): CB 41.128 41.128 38.773 2.355 RESID 278 (E): N 125.411 125.411 119.022 6.389 RESID 278 (E): HA 4.724 4.724 4.568 0.156 RESID 278 (E): C 174.468 174.468 175.408 -0.940 RESID 278 (E): CA 53.412 53.412 53.858 -0.447 RESID 278 (E): CB 30.265 30.265 30.534 -0.269 RESID 279 (P): HA 4.401 4.401 4.385 0.016 RESID 279 (P): C 176.774 176.774 177.028 -0.254 RESID 279 (P): CA 63.222 63.222 64.196 -0.974 RESID 279 (P): CB 32.237 32.237 32.330 -0.093 RESID 280 (S): N 115.767 115.767 107.952 7.815 RESID 280 (S): HA 4.400 4.400 4.412 -0.012 RESID 280 (S): C 174.367 174.367 173.834 0.533 RESID 280 (S): CA 58.311 58.311 59.149 -0.838 RESID 280 (S): CB 63.731 63.731 63.340 0.391 RESID 281 (L): N 123.948 123.948 119.955 3.993 RESID 281 (L): HA 4.376 4.376 4.586 -0.210 RESID 281 (L): C 176.913 176.913 176.059 0.854 RESID 281 (L): CA 55.022 55.022 55.738 -0.716 RESID 281 (L): CB 42.499 42.499 42.793 -0.294 RESID 282 (E): N 121.552 121.552 115.566 5.986 RESID 282 (E): HA 4.247 4.247 4.337 -0.090 RESID 282 (E): C 174.914 174.914 175.834 -0.920 RESID 282 (E): CA 56.369 56.369 56.066 0.302 RESID 282 (E): CB 30.657 30.657 29.921 0.737 N HA C CA CB H RESID 97 (S): -3.708 0.122 -0.002 -1.835 0.948 ----- RESID 98 (P): ----- 0.051 -0.040 -0.916 1.563 ----- RESID 99 (T): -0.803 0.406 0.208 -2.030 2.451 ----- RESID 100 (L): 1.072 0.089 0.680 -0.046 -0.193 ----- RESID 101 (Q): -0.102 0.104 -0.692 0.918 -0.243 ----- RESID 102 (W): 1.125 -0.404 -0.007 1.908 -0.067 ----- RESID 103 (Q): -0.652 -0.126 -1.202 1.562 -0.582 ----- RESID 104 (Q): -2.814 -0.054 1.456 -0.021 -0.424 ----- RESID 105 (Q): 2.631 0.186 0.306 -0.182 -0.243 ----- RESID 106 (Q): -0.949 -0.109 2.328 -1.397 -2.743 ----- RESID 107 (V): 2.215 -0.267 -0.252 2.226 -0.087 ----- RESID 108 (A): 1.998 0.329 1.785 -0.122 -0.014 ----- RESID 109 (Q): -1.206 0.022 0.512 0.147 -0.422 ----- RESID 110 (F): 0.244 0.257 -0.402 -0.634 0.857 ----- RESID 111 (S): -1.286 -0.125 0.970 0.771 -0.296 ----- RESID 112 (T): -0.177 -0.124 -0.057 0.614 -0.095 ----- RESID 113 (V): 3.811 0.050 0.760 0.753 0.698 ----- RESID 114 (R): 0.062 -0.310 0.561 0.471 0.757 ----- RESID 115 (Q): 1.402 0.081 0.741 0.113 -0.056 ----- RESID 116 (N): 1.648 -0.034 0.493 0.246 0.031 ----- RESID 117 (V): 3.831 -0.191 0.615 1.063 -0.031 ----- RESID 118 (N): -1.707 -0.109 0.323 0.447 0.475 ----- RESID 119 (K): -1.121 0.095 -0.097 -0.184 1.028 ----- RESID 120 (H): -3.063 0.206 -1.516 -0.763 1.528 ----- RESID 121 (R): 0.433 0.093 -0.371 1.315 0.589 ----- RESID 122 (S): -0.684 -0.156 0.493 1.035 -0.733 ----- RESID 123 (H): 1.373 -0.248 0.282 0.251 -0.392 ----- RESID 124 (W): -0.591 0.423 -0.001 1.005 0.429 ----- RESID 125 (K): -0.124 0.088 -0.667 0.104 -0.120 ----- RESID 126 (S): -1.120 -0.081 -0.310 0.291 0.635 ----- RESID 127 (Q): 1.816 -0.507 0.089 0.285 -2.557 ----- RESID 128 (Q): 1.645 -0.050 -1.291 -1.194 0.084 ----- RESID 129 (L): 12.888 -0.191 0.568 -1.162 1.237 ----- RESID 130 (D): 2.774 0.075 0.412 -1.565 1.945 ----- RESID 131 (S): 5.628 0.171 -0.025 0.416 -0.452 ----- RESID 132 (N): 3.146 0.079 -0.433 1.044 -2.445 ----- RESID 133 (V): 1.780 0.399 1.023 -1.343 0.773 ----- RESID 134 (T): 6.794 -0.190 -0.155 -1.583 0.119 ----- RESID 135 (M): 2.168 -1.336 -0.444 1.546 -1.827 ----- RESID 136 (P): ----- 0.026 -0.314 -1.562 -1.130 ----- RESID 137 (K): -3.793 0.400 1.784 -0.424 -0.947 ----- RESID 138 (S): 2.030 0.044 -0.055 2.102 -0.259 ----- RESID 139 (E): -0.829 0.184 -0.550 0.122 0.106 ----- RESID 140 (D): 1.797 -0.228 -2.279 -0.720 -0.874 ----- RESID 141 (E): 6.252 -1.753 -0.087 -0.635 0.617 ----- RESID 142 (E): -3.525 -0.015 0.361 0.065 0.240 ----- RESID 143 (G): 1.739 ----- 1.696 0.886 ----- ----- RESID 144 (W): -1.368 -0.187 0.935 3.034 1.165 ----- RESID 145 (K): 0.869 -0.002 -0.897 1.471 0.343 ----- RESID 146 (K): -2.629 -0.404 0.777 0.369 0.365 ----- RESID 147 (F): 2.943 -0.073 -3.047 0.383 1.024 ----- RESID 148 (C): -4.782 -0.314 -0.558 0.057 0.020 ----- RESID 149 (L): -6.304 0.443 1.772 1.075 1.206 ----- RESID 150 (G): -0.141 ----- -0.507 -1.698 ----- ----- RESID 151 (E): 0.821 ----- ----- ----- ----- ----- RESID 152 (K): ----- 0.035 0.125 -0.139 0.771 ----- RESID 153 (L): 2.639 0.291 0.895 -1.032 1.222 ----- RESID 154 (C): 1.259 0.105 -1.713 -0.097 0.244 ----- RESID 155 (A): 2.472 0.206 -0.234 -1.349 0.143 ----- RESID 156 (D): 5.403 -0.005 0.738 -0.086 0.006 ----- RESID 157 (G): 1.408 ----- 0.802 0.258 ----- ----- RESID 158 (A): 0.669 -0.291 -0.047 0.203 -0.531 ----- RESID 159 (V): -3.514 0.335 -1.033 -1.566 1.209 ----- RESID 160 (G): 7.281 ----- -0.988 -0.305 ----- ----- RESID 161 (P): ----- 0.171 -0.111 -0.481 0.175 ----- RESID 162 (A): 6.337 0.049 0.440 -0.575 1.812 ----- RESID 163 (T): -0.678 -0.091 -0.880 -1.435 -0.042 ----- RESID 164 (N): 2.207 -0.029 0.621 -0.303 -1.002 ----- RESID 165 (E): 2.541 0.208 1.838 -1.326 2.597 ----- RESID 166 (S): 4.122 0.008 0.256 -0.990 -0.283 ----- RESID 167 (P): ----- -0.049 1.481 0.435 0.773 ----- RESID 168 (G): 2.408 ----- -0.997 0.359 ----- ----- RESID 169 (I): -4.357 0.147 -0.619 -2.140 0.673 ----- RESID 170 (D): 9.626 -0.076 -0.482 -1.800 0.038 ----- RESID 171 (Y): 3.140 -0.152 0.675 -1.637 -0.383 ----- RESID 172 (V): 2.076 0.250 ----- 0.595 0.648 ----- RESID 173 (Q): 1.769 -0.119 ----- 1.886 1.214 ----- RESID 174 (I): -3.393 0.326 -0.381 0.801 0.529 ----- RESID 175 (G): 3.265 ----- -1.315 -1.536 ----- ----- RESID 176 (F): 0.743 -0.734 2.692 ----- 0.218 ----- RESID 178 (P): ----- ----- -1.610 -1.907 -6.281 ----- RESID 179 (L): 2.186 -0.716 0.519 0.881 -4.606 ----- RESID 180 (L): 8.735 -0.130 ----- 1.015 -1.226 ----- RESID 181 (S): ----- ----- -1.042 0.869 -0.044 ----- RESID 182 (I): -2.344 0.436 -0.039 -0.135 1.641 ----- RESID 183 (V): -7.430 0.544 2.201 -1.337 -0.179 ----- RESID 184 (S): 2.333 -0.064 -1.092 1.738 0.077 ----- RESID 185 (R): -4.184 -0.048 -0.183 -0.302 0.788 ----- RESID 186 (M): 1.107 -0.015 0.229 1.688 1.637 ----- RESID 187 (N): 3.519 0.098 -1.470 -1.812 -2.988 ----- RESID 188 (Q): -4.598 -0.255 0.575 0.347 -0.203 ----- RESID 189 (A): 2.941 -0.125 1.152 0.135 -0.927 ----- RESID 190 (T): 1.382 -0.311 -1.871 0.390 -0.427 ----- RESID 191 (V): 1.730 -0.483 -0.225 1.360 0.349 ----- RESID 192 (T): -2.258 -0.526 -0.623 1.242 -0.110 ----- RESID 193 (S): 1.393 -0.357 -3.379 1.795 5.123 ----- RESID 194 (V): -2.994 -0.699 1.599 1.181 -1.708 ----- RESID 195 (L): 1.799 -0.105 1.017 1.459 0.182 ----- RESID 196 (E): 4.640 0.547 -0.693 0.827 -0.819 ----- RESID 197 (Y): 2.069 0.365 1.609 -1.460 -0.695 ----- RESID 198 (L): -0.952 0.492 0.302 -0.021 -0.088 ----- RESID 199 (S): 3.654 0.061 2.040 2.287 -0.585 ----- RESID 200 (N): 3.804 -0.075 1.682 0.139 -1.464 ----- RESID 201 (W): 3.642 0.108 1.793 1.643 -0.351 ----- RESID 202 (F): 3.915 -0.096 0.984 -3.322 -5.104 ----- RESID 203 (G): -1.824 ----- -1.976 0.894 ----- ----- RESID 204 (E): -5.790 0.369 -0.835 -2.731 2.063 ----- RESID 205 (R): 1.444 -0.136 -1.158 -0.724 2.528 ----- RESID 206 (D): -6.150 0.109 -0.043 -0.891 -1.252 ----- RESID 207 (F): 5.255 -0.424 0.752 2.362 2.213 ----- RESID 208 (T): -3.306 1.332 -0.362 -5.968 2.340 ----- RESID 209 (P): ----- 0.031 -0.987 0.000 0.079 ----- RESID 210 (E): -1.323 -0.278 0.319 2.571 -0.650 ----- RESID 211 (L): -4.366 -0.187 -0.115 0.294 0.070 ----- RESID 212 (G): -0.339 ----- -1.204 1.672 ----- ----- RESID 213 (R): -2.732 -1.311 0.542 0.393 -0.765 ----- RESID 214 (W): -1.874 -0.521 0.157 4.153 0.137 ----- RESID 215 (L): -2.811 0.289 -0.104 0.370 0.464 ----- RESID 216 (Y): 0.997 -0.290 -1.231 0.716 2.875 ----- RESID 217 (A): -2.256 -0.046 0.143 0.764 2.713 ----- RESID 218 (L): -1.466 0.077 0.510 0.747 -0.714 ----- RESID 219 (L): -2.308 0.203 0.890 0.301 0.255 ----- RESID 220 (A): 0.444 -0.490 -0.513 0.518 -0.599 ----- RESID 221 (C): -3.010 -0.165 1.252 1.748 0.037 ----- RESID 222 (L): 0.682 0.090 0.165 0.620 1.140 ----- RESID 223 (E): 2.204 -0.081 -1.750 0.776 0.329 ----- RESID 224 (K): -0.300 0.285 -0.658 -5.068 2.637 ----- RESID 225 (P): ----- 0.093 -0.469 -1.523 2.289 ----- RESID 226 (L): -0.921 -0.222 1.596 1.247 -0.353 ----- RESID 227 (L): -0.001 -0.010 -0.863 0.464 -1.769 ----- RESID 228 (P): ----- 0.040 0.675 0.775 -0.002 ----- RESID 229 (E): -2.327 0.019 0.532 0.422 -0.376 ----- RESID 230 (A): -0.602 0.135 -1.184 -0.209 1.337 ----- RESID 231 (H): 1.762 -0.069 -1.086 1.501 1.314 ----- RESID 232 (S): -3.906 -0.040 0.954 -0.238 -0.494 ----- RESID 233 (L): 1.817 0.073 1.402 -0.331 1.566 ----- RESID 234 (I): -2.791 0.467 -0.192 1.338 -0.268 ----- RESID 235 (R): 1.945 -0.143 -0.349 0.428 ----- ----- RESID 236 (Q): 1.792 -0.078 -0.193 0.174 -0.400 ----- RESID 237 (L): 4.896 0.202 0.640 0.537 1.310 ----- RESID 238 (A): -0.610 -0.076 -0.016 1.004 -0.221 ----- RESID 239 (R): 1.129 -0.037 -0.017 0.812 -0.594 ----- RESID 240 (R): 2.040 ----- 0.063 -1.611 ----- ----- RESID 241 (C): -0.370 -0.017 -0.430 1.119 -0.226 ----- RESID 242 (S): -0.365 -0.152 ----- 0.444 0.019 ----- RESID 243 (E): 0.453 -0.081 1.032 0.405 1.232 ----- RESID 244 (V): -1.567 0.120 0.276 0.357 0.455 ----- RESID 245 (R): 1.294 -0.297 -0.913 0.222 0.787 ----- RESID 246 (L): -0.673 0.033 0.641 0.325 0.244 ----- RESID 247 (L): 0.590 0.137 0.514 -0.499 -0.005 ----- RESID 248 (V): 3.238 0.294 0.859 -0.559 -0.271 ----- RESID 249 (D): -0.043 -0.004 0.124 0.369 0.474 ----- RESID 250 (S): 0.274 -0.087 0.024 0.251 -0.986 ----- RESID 251 (K): 2.576 -0.217 -0.745 -0.594 -0.296 ----- RESID 252 (D): -3.050 -0.035 -0.705 -0.983 1.526 ----- RESID 253 (D): 2.646 0.104 ----- -0.970 2.593 ----- RESID 254 (E): 12.578 ----- ----- -0.223 1.334 ----- RESID 255 (R): 2.403 -0.258 -0.194 0.503 ----- ----- RESID 256 (V): -5.662 -0.498 ----- 1.369 0.087 ----- RESID 257 (P): ----- -0.693 -0.702 -0.242 1.011 ----- RESID 258 (A): -2.963 -0.050 -0.868 0.126 2.602 ----- RESID 259 (L): -1.826 -0.198 -0.332 -0.092 -0.605 ----- RESID 260 (N): -1.201 -0.182 1.151 -0.736 -1.196 ----- RESID 261 (L): 1.749 -0.035 -1.823 -2.965 -1.163 ----- RESID 262 (L): -0.461 -0.146 0.683 1.592 0.812 ----- RESID 263 (I): -0.810 -0.377 0.321 3.276 2.437 ----- RESID 264 (C): 2.315 0.261 -1.202 -1.910 -2.107 ----- RESID 265 (L): -2.207 0.049 1.551 0.483 -1.073 ----- RESID 266 (V): 0.502 0.181 ----- 1.367 1.092 ----- RESID 267 (S): -1.345 -0.215 -0.289 -0.655 0.838 ----- RESID 268 (R): -4.328 0.351 -0.708 -1.802 0.385 ----- RESID 269 (Y): -1.861 0.010 -1.203 0.489 0.302 ----- RESID 270 (F): -6.372 -0.071 -0.104 0.514 -1.643 ----- RESID 271 (D): -3.666 0.073 -0.117 1.202 0.665 ----- RESID 272 (Q): 2.045 0.832 -0.051 -4.010 -0.365 ----- RESID 273 (R): -1.647 -0.092 1.102 0.908 0.751 ----- RESID 274 (D): -2.019 -0.161 -0.410 -1.017 -2.148 ----- RESID 275 (L): -0.060 -0.099 0.609 -0.004 -2.454 ----- RESID 276 (A): -0.955 -0.236 1.709 0.635 -0.406 ----- RESID 277 (D): 1.749 0.385 0.507 -0.829 2.355 ----- RESID 278 (E): 6.389 0.156 -0.940 -0.447 -0.269 ----- RESID 279 (P): ----- 0.016 -0.254 -0.974 -0.093 ----- RESID 280 (S): 7.815 -0.012 0.533 -0.838 0.391 ----- RESID 281 (L): 3.993 -0.210 0.854 -0.716 -0.294 ----- RESID 282 (E): 5.986 -0.090 -0.920 0.302 0.737 ----- DATA CS_STAT_INFO N RMS: 3.357 ppm Count: 173 Average Difference: -0.552 +/- 3.321 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 181 Average Difference: 0.025 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.997 ppm Count: 177 Average Difference: -0.035 +/- 1.000 ppm DATA CS_STAT_INFO CA RMS: 1.344 ppm Count: 184 Average Difference: -0.042 +/- 1.347 ppm DATA CS_STAT_INFO CB RMS: 1.392 ppm Count: 174 Average Difference: -0.131 +/- 1.390 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 96 (Y): HA 4.500 4.500 4.355 0.145 RESID 96 (Y): C 175.185 175.185 175.494 -0.309 RESID 96 (Y): CA 57.577 57.577 60.041 -2.464 RESID 96 (Y): CB 38.975 38.975 38.173 0.802 RESID 97 (S): N 117.165 117.165 118.140 -0.975 RESID 97 (S): HA 4.445 4.445 4.033 0.412 RESID 97 (S): C 172.747 172.747 172.689 0.058 RESID 97 (S): CA 56.428 56.428 57.721 -1.293 RESID 97 (S): CB 63.554 63.554 63.262 0.292 RESID 98 (P): HA 4.608 4.608 4.497 0.111 RESID 98 (P): C 177.281 177.281 176.522 0.759 RESID 98 (P): CA 62.243 62.243 63.204 -0.961 RESID 98 (P): CB 32.637 32.637 31.516 1.121 RESID 99 (T): N 113.440 113.440 114.618 -1.178 RESID 99 (T): HA 4.243 4.243 4.105 0.138 RESID 99 (T): C 175.850 175.850 175.843 0.007 RESID 99 (T): CA 61.853 61.853 61.667 0.186 RESID 99 (T): CB 70.651 70.651 69.379 1.272 RESID 100 (L): N 122.812 122.812 129.312 -6.500 RESID 100 (L): HA 4.096 4.096 4.302 -0.206 RESID 100 (L): C 179.152 179.152 178.016 1.136 RESID 100 (L): CA 58.127 58.127 57.523 0.605 RESID 100 (L): CB 41.270 41.270 42.175 -0.905 RESID 101 (Q): N 117.908 117.908 118.121 -0.213 RESID 101 (Q): HA 4.126 4.126 3.954 0.172 RESID 101 (Q): C 178.219 178.219 178.556 -0.337 RESID 101 (Q): CA 59.803 59.803 58.693 1.110 RESID 101 (Q): CB 28.137 28.137 28.034 0.103 RESID 102 (W): N 121.784 121.784 121.718 0.066 RESID 102 (W): HA 4.155 4.155 4.325 -0.170 RESID 102 (W): C 178.685 178.685 178.392 0.293 RESID 102 (W): CA 62.579 62.579 61.575 1.004 RESID 102 (W): CB 29.029 29.029 29.542 -0.513 RESID 103 (Q): N 117.024 117.024 116.915 0.109 RESID 103 (Q): HA 3.980 3.980 4.027 -0.047 RESID 103 (Q): C 178.050 178.050 178.993 -0.943 RESID 103 (Q): CA 60.048 60.048 58.930 1.118 RESID 103 (Q): CB 27.808 27.808 28.645 -0.837 RESID 104 (Q): N 117.440 117.440 119.384 -1.944 RESID 104 (Q): HA 3.918 3.918 3.997 -0.079 RESID 104 (Q): C 179.675 179.675 178.186 1.489 RESID 104 (Q): CA 59.003 59.003 59.139 -0.136 RESID 104 (Q): CB 28.017 28.017 28.344 -0.327 RESID 105 (Q): N 120.643 120.643 117.478 3.165 RESID 105 (Q): HA 4.048 4.048 3.841 0.207 RESID 105 (Q): C 178.973 178.973 178.661 0.312 RESID 105 (Q): CA 58.756 58.756 58.756 0.000 RESID 105 (Q): CB 27.881 27.881 27.386 0.495 RESID 106 (Q): N 117.528 117.528 117.981 -0.453 RESID 106 (Q): HA 3.899 3.899 4.051 -0.152 RESID 106 (Q): C 180.383 180.383 178.448 1.935 RESID 106 (Q): CA 57.248 57.248 58.465 -1.217 RESID 106 (Q): CB 25.974 25.974 28.372 -2.398 RESID 107 (V): N 122.091 122.091 120.135 1.956 RESID 107 (V): HA 3.510 3.510 4.031 -0.521 RESID 107 (V): C 177.335 177.335 177.477 -0.142 RESID 107 (V): CA 67.461 67.461 64.704 2.757 RESID 107 (V): CB 31.668 31.668 31.228 0.440 RESID 108 (A): N 123.158 123.158 121.579 1.579 RESID 108 (A): HA 4.214 4.214 3.920 0.294 RESID 108 (A): C 181.095 181.095 179.359 1.736 RESID 108 (A): CA 55.399 55.399 55.253 0.146 RESID 108 (A): CB 17.894 17.894 18.113 -0.219 RESID 109 (Q): N 117.356 117.356 117.337 0.019 RESID 109 (Q): HA 4.130 4.130 4.001 0.129 RESID 109 (Q): C 178.527 178.527 178.108 0.419 RESID 109 (Q): CA 58.554 58.554 58.311 0.243 RESID 109 (Q): CB 28.292 28.292 28.188 0.104 RESID 110 (F): N 121.228 121.228 120.907 0.321 RESID 110 (F): HA 4.414 4.414 4.178 0.236 RESID 110 (F): C 177.032 177.032 177.977 -0.945 RESID 110 (F): CA 60.296 60.296 61.482 -1.186 RESID 110 (F): CB 39.876 39.876 38.747 1.129 RESID 111 (S): N 113.322 113.322 113.503 -0.181 RESID 111 (S): HA 3.831 3.831 4.337 -0.506 RESID 111 (S): C 177.382 177.382 176.822 0.560 RESID 111 (S): CA 62.141 62.141 61.514 0.627 RESID 111 (S): CB 62.815 62.815 62.556 0.259 RESID 112 (T): N 118.330 118.330 118.851 -0.521 RESID 112 (T): HA 3.919 3.919 4.324 -0.405 RESID 112 (T): C 176.028 176.028 176.850 -0.822 RESID 112 (T): CA 66.668 66.668 65.269 1.399 RESID 112 (T): CB 68.590 68.590 68.592 -0.002 RESID 113 (V): N 124.537 124.537 121.468 3.069 RESID 113 (V): HA 3.634 3.634 3.847 -0.213 RESID 113 (V): C 178.449 178.449 177.642 0.807 RESID 113 (V): CA 67.193 67.193 66.027 1.166 RESID 113 (V): CB 31.856 31.856 31.094 0.762 RESID 114 (R): N 118.481 118.481 117.720 0.761 RESID 114 (R): HA 3.533 3.533 4.028 -0.495 RESID 114 (R): C 179.350 179.350 178.788 0.562 RESID 114 (R): CA 60.002 60.002 59.363 0.639 RESID 114 (R): CB 30.391 30.391 29.613 0.778 RESID 115 (Q): N 119.179 119.179 117.682 1.497 RESID 115 (Q): HA 4.089 4.089 4.094 -0.005 RESID 115 (Q): C 178.700 178.700 178.007 0.693 RESID 115 (Q): CA 58.828 58.828 58.729 0.099 RESID 115 (Q): CB 28.230 28.230 28.276 -0.046 RESID 116 (N): N 120.054 120.054 118.768 1.286 RESID 116 (N): HA 4.334 4.334 4.540 -0.206 RESID 116 (N): C 178.100 178.100 177.430 0.670 RESID 116 (N): CA 56.052 56.052 56.236 -0.184 RESID 116 (N): CB 37.526 37.526 37.599 -0.073 RESID 117 (V): N 122.251 122.251 117.779 4.472 RESID 117 (V): HA 3.699 3.699 3.717 -0.018 RESID 117 (V): C 178.103 178.103 177.040 1.063 RESID 117 (V): CA 66.907 66.907 66.263 0.645 RESID 117 (V): CB 31.575 31.575 31.054 0.521 RESID 118 (N): N 116.050 116.050 118.347 -2.297 RESID 118 (N): HA 4.434 4.434 4.603 -0.169 RESID 118 (N): C 178.086 178.086 178.179 -0.093 RESID 118 (N): CA 56.501 56.501 55.870 0.631 RESID 118 (N): CB 38.954 38.954 38.721 0.233 RESID 119 (K): N 119.425 119.425 120.336 -0.911 RESID 119 (K): HA 4.043 4.043 4.057 -0.014 RESID 119 (K): C 178.586 178.586 178.705 -0.119 RESID 119 (K): CA 59.138 59.138 59.594 -0.456 RESID 119 (K): CB 32.884 32.884 32.471 0.413 RESID 120 (H): N 114.200 114.200 116.501 -2.301 RESID 120 (H): HA 5.122 5.122 4.751 0.371 RESID 120 (H): C 175.955 175.955 177.375 -1.420 RESID 120 (H): CA 56.461 56.461 58.313 -1.852 RESID 120 (H): CB 31.124 31.124 29.299 1.825 RESID 121 (R): N 122.648 122.648 121.414 1.234 RESID 121 (R): HA 4.262 4.262 4.133 0.129 RESID 121 (R): C 177.934 177.934 177.987 -0.053 RESID 121 (R): CA 61.263 61.263 60.635 0.628 RESID 121 (R): CB 30.398 30.398 30.288 0.110 RESID 122 (S): N 112.283 112.283 113.483 -1.200 RESID 122 (S): HA 4.101 4.101 4.228 -0.127 RESID 122 (S): C 176.528 176.528 176.299 0.229 RESID 122 (S): CA 61.974 61.974 61.436 0.538 RESID 122 (S): CB 62.389 62.389 63.038 -0.649 RESID 123 (H): N 121.322 121.322 121.121 0.201 RESID 123 (H): HA 4.086 4.086 4.250 -0.164 RESID 123 (H): C 177.890 177.890 177.261 0.629 RESID 123 (H): CA 59.262 59.262 58.788 0.474 RESID 123 (H): CB 29.235 29.235 29.408 -0.173 RESID 124 (W): N 120.217 120.217 120.146 0.071 RESID 124 (W): HA 4.188 4.188 3.759 0.429 RESID 124 (W): C 178.275 178.275 178.219 0.056 RESID 124 (W): CA 60.368 60.368 58.888 1.480 RESID 124 (W): CB 29.688 29.688 29.225 0.463 RESID 125 (K): N 117.737 117.737 118.227 -0.490 RESID 125 (K): HA 4.085 4.085 4.081 0.004 RESID 125 (K): C 176.317 176.317 177.119 -0.802 RESID 125 (K): CA 58.549 58.549 58.487 0.062 RESID 125 (K): CB 32.244 32.244 32.431 -0.187 RESID 126 (S): N 111.437 111.437 113.209 -1.772 RESID 126 (S): HA 4.404 4.404 4.433 -0.029 RESID 126 (S): C 174.663 174.663 174.490 0.173 RESID 126 (S): CA 58.816 58.816 58.532 0.284 RESID 126 (S): CB 64.064 64.064 63.163 0.901 RESID 127 (Q): N 121.065 121.065 120.331 0.734 RESID 127 (Q): HA 4.143 4.143 4.493 -0.350 RESID 127 (Q): C 175.675 175.675 176.226 -0.551 RESID 127 (Q): CA 54.598 54.598 55.178 -0.580 RESID 127 (Q): CB 29.016 29.016 29.996 -0.980 RESID 128 (Q): N 122.790 122.790 120.467 2.323 RESID 128 (Q): HA 4.168 4.168 4.140 0.028 RESID 128 (Q): C 176.252 176.252 176.603 -0.351 RESID 128 (Q): CA 56.279 56.279 57.779 -1.500 RESID 128 (Q): CB 29.123 29.123 28.899 0.224 RESID 129 (L): N 125.901 125.901 117.426 8.475 RESID 129 (L): HA 4.393 4.393 4.402 -0.009 RESID 129 (L): C 177.327 177.327 177.072 0.255 RESID 129 (L): CA 54.367 54.367 55.037 -0.670 RESID 129 (L): CB 43.272 43.272 43.838 -0.566 RESID 130 (D): N 123.337 123.337 120.519 2.818 RESID 130 (D): HA 4.527 4.527 4.162 0.365 RESID 130 (D): C 177.425 177.425 177.774 -0.349 RESID 130 (D): CA 55.088 55.088 56.759 -1.671 RESID 130 (D): CB 41.968 41.968 39.981 1.987 RESID 131 (S): N 117.891 117.891 113.284 4.607 RESID 131 (S): HA 4.202 4.202 3.947 0.255 RESID 131 (S): C 174.632 174.632 174.833 -0.201 RESID 131 (S): CA 60.465 60.465 60.645 -0.180 RESID 131 (S): CB 63.170 63.170 63.419 -0.249 RESID 132 (N): N 118.046 118.046 113.150 4.896 RESID 132 (N): HA 4.672 4.672 4.685 -0.013 RESID 132 (N): C 174.753 174.753 175.437 -0.684 RESID 132 (N): CA 53.673 53.673 52.777 0.896 RESID 132 (N): CB 38.334 38.334 39.909 -1.575 RESID 133 (V): N 121.404 121.404 119.335 2.069 RESID 133 (V): HA 3.787 3.787 3.492 0.295 RESID 133 (V): C 174.893 174.893 174.134 0.759 RESID 133 (V): CA 62.549 62.549 64.381 -1.832 RESID 133 (V): CB 31.879 31.879 30.740 1.139 RESID 134 (T): N 123.751 123.751 116.474 7.277 RESID 134 (T): HA 4.231 4.231 4.520 -0.289 RESID 134 (T): C 173.798 173.798 173.463 0.335 RESID 134 (T): CA 60.795 60.795 62.022 -1.227 RESID 134 (T): CB 69.548 69.548 69.481 0.067 RESID 135 (M): N 126.730 126.730 123.890 2.840 RESID 135 (M): HA 3.330 3.330 4.154 -0.824 RESID 135 (M): C 172.995 172.995 172.879 0.116 RESID 135 (M): CA 53.714 53.714 51.848 1.866 RESID 135 (M): CB 32.175 32.175 35.238 -3.063 RESID 136 (P): HA 4.071 4.071 3.850 0.221 RESID 136 (P): C 175.496 175.496 175.608 -0.112 RESID 136 (P): CA 61.536 61.536 63.002 -1.466 RESID 136 (P): CB 30.477 30.477 30.878 -0.401 RESID 137 (K): N 120.647 120.647 123.361 -2.714 RESID 137 (K): HA 4.252 4.252 3.589 0.663 RESID 137 (K): C 179.964 179.964 178.064 1.900 RESID 137 (K): CA 56.651 56.651 56.601 0.050 RESID 137 (K): CB 32.293 32.293 32.279 0.014 RESID 138 (S): N 118.929 118.929 114.966 3.963 RESID 138 (S): HA 4.170 4.170 4.452 -0.282 RESID 138 (S): C 175.171 175.171 176.020 -0.849 RESID 138 (S): CA 63.324 63.324 61.557 1.767 RESID 138 (S): CB 62.860 62.860 63.029 -0.169 RESID 139 (E): N 117.137 117.137 118.730 -1.593 RESID 139 (E): HA 4.372 4.372 4.198 0.174 RESID 139 (E): C 175.738 175.738 175.742 -0.004 RESID 139 (E): CA 57.543 57.543 57.196 0.347 RESID 139 (E): CB 28.801 28.801 29.302 -0.501 RESID 140 (D): N 121.275 121.275 119.339 1.936 RESID 140 (D): HA 4.626 4.626 4.905 -0.279 RESID 140 (D): C 173.775 173.775 175.702 -1.927 RESID 140 (D): CA 52.445 52.445 53.897 -1.452 RESID 140 (D): CB 39.864 39.864 40.866 -1.002 RESID 141 (E): N 127.790 127.790 121.577 6.213 RESID 141 (E): HA 2.317 2.317 4.034 -1.717 RESID 141 (E): C 177.695 177.695 178.035 -0.340 RESID 141 (E): CA 59.241 59.241 60.847 -1.606 RESID 141 (E): CB 29.779 29.779 29.822 -0.043 RESID 142 (E): N 116.405 116.405 120.149 -3.744 RESID 142 (E): HA 3.921 3.921 3.805 0.116 RESID 142 (E): C 179.454 179.454 178.881 0.573 RESID 142 (E): CA 58.891 58.891 59.270 -0.380 RESID 142 (E): CB 29.018 29.018 28.770 0.248 RESID 143 (G): N 108.715 108.715 108.792 -0.077 RESID 143 (G): C 177.624 177.624 176.050 1.574 RESID 143 (G): CA 47.291 47.291 46.588 0.703 RESID 144 (W): N 123.257 123.257 124.148 -0.891 RESID 144 (W): HA 4.178 4.178 4.340 -0.162 RESID 144 (W): C 178.411 178.411 177.806 0.605 RESID 144 (W): CA 61.970 61.970 58.856 3.114 RESID 144 (W): CB 30.110 30.110 29.154 0.956 RESID 145 (K): N 119.430 119.430 119.776 -0.346 RESID 145 (K): HA 3.467 3.467 3.859 -0.392 RESID 145 (K): C 177.648 177.648 178.870 -1.222 RESID 145 (K): CA 61.396 61.396 59.824 1.572 RESID 145 (K): CB 32.320 32.320 32.023 0.297 RESID 146 (K): N 116.685 116.685 118.959 -2.274 RESID 146 (K): HA 3.753 3.753 4.029 -0.276 RESID 146 (K): C 179.491 179.491 178.850 0.641 RESID 146 (K): CA 59.467 59.467 59.122 0.345 RESID 146 (K): CB 32.554 32.554 32.197 0.357 RESID 147 (F): N 122.791 122.791 120.329 2.462 RESID 147 (F): HA 4.148 4.148 4.240 -0.092 RESID 147 (F): C 175.416 175.416 178.411 -2.995 RESID 147 (F): CA 61.782 61.782 61.580 0.202 RESID 147 (F): CB 40.396 40.396 39.363 1.033 RESID 148 (C): N 113.276 113.276 118.180 -4.904 RESID 148 (C): HA 4.021 4.021 4.385 -0.364 RESID 148 (C): C 175.146 175.146 175.767 -0.621 RESID 148 (C): CA 62.265 62.265 63.886 -1.621 RESID 148 (C): CB 27.880 27.880 28.231 -0.351 RESID 149 (L): N 112.756 112.756 118.385 -5.629 RESID 149 (L): HA 4.218 4.218 3.831 0.387 RESID 149 (L): C 177.534 177.534 176.363 1.171 RESID 149 (L): CA 54.252 54.252 53.732 0.520 RESID 149 (L): CB 41.974 41.974 40.711 1.263 RESID 150 (G): N 107.092 107.092 107.567 -0.475 RESID 150 (G): C 173.375 173.375 173.886 -0.511 RESID 150 (G): CA 44.666 44.666 46.679 -2.013 RESID 151 (E): N 118.364 118.364 118.987 -0.623 RESID 152 (K): HA 4.106 4.106 3.996 0.110 RESID 152 (K): C 178.231 178.231 177.760 0.471 RESID 152 (K): CA 58.885 58.885 59.638 -0.753 RESID 152 (K): CB 32.213 32.213 32.083 0.130 RESID 153 (L): N 119.657 119.657 115.824 3.833 RESID 153 (L): HA 4.385 4.385 4.142 0.243 RESID 153 (L): C 178.463 178.463 178.372 0.091 RESID 153 (L): CA 56.188 56.188 57.737 -1.549 RESID 153 (L): CB 42.157 42.157 41.185 0.972 RESID 154 (C): N 116.158 116.158 117.203 -1.045 RESID 154 (C): HA 4.548 4.548 4.316 0.232 RESID 154 (C): C 174.526 174.526 175.999 -1.473 RESID 154 (C): CA 60.472 60.472 59.104 1.368 RESID 154 (C): CB 27.945 27.945 27.824 0.121 RESID 155 (A): N 124.147 124.147 120.472 3.675 RESID 155 (A): HA 4.380 4.380 4.277 0.103 RESID 155 (A): C 177.391 177.391 176.549 0.842 RESID 155 (A): CA 52.727 52.727 52.294 0.433 RESID 155 (A): CB 19.354 19.354 19.636 -0.282 RESID 156 (D): N 119.603 119.603 118.333 1.270 RESID 156 (D): HA 4.608 4.608 4.338 0.271 RESID 156 (D): C 176.796 176.796 175.549 1.247 RESID 156 (D): CA 54.630 54.630 55.515 -0.885 RESID 156 (D): CB 41.169 41.169 41.383 -0.214 RESID 157 (G): N 109.205 109.205 110.005 -0.800 RESID 157 (G): C 173.865 173.865 173.186 0.679 RESID 157 (G): CA 45.414 45.414 44.891 0.523 RESID 158 (A): N 123.588 123.588 122.869 0.719 RESID 158 (A): HA 4.371 4.371 4.768 -0.397 RESID 158 (A): C 177.642 177.642 175.643 1.999 RESID 158 (A): CA 52.464 52.464 52.110 0.354 RESID 158 (A): CB 19.364 19.364 19.743 -0.379 RESID 159 (V): N 118.925 118.925 118.923 0.002 RESID 159 (V): HA 4.172 4.172 4.365 -0.193 RESID 159 (V): C 176.331 176.331 175.057 1.274 RESID 159 (V): CA 62.091 62.091 62.202 -0.111 RESID 159 (V): CB 32.935 32.935 32.052 0.883 RESID 160 (G): N 112.655 112.655 111.803 0.852 RESID 160 (G): C 171.620 171.620 173.098 -1.478 RESID 160 (G): CA 44.473 44.473 46.349 -1.876 RESID 161 (P): HA 4.422 4.422 4.426 -0.004 RESID 161 (P): C 176.808 176.808 176.295 0.513 RESID 161 (P): CA 63.101 63.101 63.993 -0.892 RESID 161 (P): CB 32.203 32.203 32.178 0.025 RESID 162 (A): N 124.348 124.348 118.549 5.799 RESID 162 (A): HA 4.380 4.380 4.479 -0.099 RESID 162 (A): C 178.026 178.026 175.696 2.330 RESID 162 (A): CA 52.450 52.450 52.417 0.033 RESID 162 (A): CB 19.240 19.240 20.714 -1.474 RESID 163 (T): N 113.128 113.128 115.011 -1.883 RESID 163 (T): HA 4.328 4.328 4.454 -0.126 RESID 163 (T): C 174.355 174.355 174.742 -0.387 RESID 163 (T): CA 61.670 61.670 62.467 -0.797 RESID 163 (T): CB 69.971 69.971 69.341 0.630 RESID 164 (N): N 120.319 120.319 119.222 1.097 RESID 164 (N): HA 4.697 4.697 4.521 0.176 RESID 164 (N): C 174.988 174.988 174.858 0.130 RESID 164 (N): CA 53.427 53.427 54.629 -1.202 RESID 164 (N): CB 38.927 38.927 38.268 0.659 RESID 165 (E): N 120.868 120.868 121.927 -1.059 RESID 165 (E): HA 4.289 4.289 4.409 -0.120 RESID 165 (E): C 176.177 176.177 175.576 0.601 RESID 165 (E): CA 56.577 56.577 56.598 -0.021 RESID 165 (E): CB 30.417 30.417 29.195 1.222 RESID 166 (S): N 117.833 117.833 119.670 -1.837 RESID 166 (S): HA 4.740 4.740 4.867 -0.127 RESID 166 (S): C 172.694 172.694 173.186 -0.492 RESID 166 (S): CA 56.198 56.198 55.478 0.720 RESID 166 (S): CB 63.407 63.407 63.216 0.191 RESID 167 (P): HA 4.429 4.429 4.289 0.140 RESID 167 (P): C 177.265 177.265 176.281 0.984 RESID 167 (P): CA 63.422 63.422 63.982 -0.560 RESID 167 (P): CB 32.082 32.082 31.862 0.220 RESID 168 (G): N 108.837 108.837 104.862 3.975 RESID 168 (G): C 173.590 173.590 173.553 0.037 RESID 168 (G): CA 45.059 45.059 44.530 0.529 RESID 169 (I): N 119.691 119.691 122.056 -2.365 RESID 169 (I): HA 4.001 4.001 4.095 -0.094 RESID 169 (I): C 175.275 175.275 175.342 -0.067 RESID 169 (I): CA 60.878 60.878 60.992 -0.114 RESID 169 (I): CB 38.625 38.625 39.124 -0.499 RESID 170 (D): N 124.583 124.583 124.513 0.070 RESID 170 (D): HA 4.552 4.552 4.558 -0.006 RESID 170 (D): C 176.515 176.515 176.051 0.464 RESID 170 (D): CA 53.250 53.250 52.873 0.377 RESID 170 (D): CB 40.985 40.985 40.953 0.032 RESID 171 (Y): N 122.414 122.414 123.529 -1.115 RESID 171 (Y): HA 4.135 4.135 4.113 0.022 RESID 171 (Y): C 177.214 177.214 177.604 -0.390 RESID 171 (Y): CA 58.577 58.577 59.833 -1.256 RESID 171 (Y): CB 36.911 36.911 37.294 -0.383 RESID 172 (V): N 120.335 120.335 118.809 1.526 RESID 172 (V): HA 3.829 3.829 3.779 0.050 RESID 172 (V): CA 64.861 64.861 64.692 0.169 RESID 172 (V): CB 31.768 31.768 31.337 0.431 RESID 173 (Q): N 118.304 118.304 116.402 1.902 RESID 173 (Q): HA 4.200 4.200 4.334 -0.134 RESID 173 (Q): CA 57.939 57.939 56.160 1.779 RESID 173 (Q): CB 29.689 29.689 28.835 0.854 RESID 174 (I): N 114.015 114.015 118.703 -4.688 RESID 174 (I): HA 4.394 4.394 4.360 0.034 RESID 174 (I): C 175.688 175.688 176.725 -1.037 RESID 174 (I): CA 61.928 61.928 60.247 1.681 RESID 174 (I): CB 39.316 39.316 38.406 0.910 RESID 175 (G): N 112.321 112.321 108.822 3.499 RESID 175 (G): C 172.615 172.615 174.122 -1.507 RESID 175 (G): CA 44.282 44.282 45.873 -1.591 RESID 176 (F): N 122.188 122.188 120.946 1.242 RESID 176 (F): HA 4.188 4.188 4.847 -0.659 RESID 176 (F): C 176.978 176.978 174.303 2.675 RESID 176 (F): CB 38.848 38.848 38.229 0.619 RESID 178 (P): C 174.133 174.133 175.694 -1.561 RESID 178 (P): CA 61.575 61.575 63.560 -1.985 RESID 178 (P): CB 25.894 25.894 32.273 -6.379 RESID 179 (L): N 123.609 123.609 121.732 1.877 RESID 179 (L): HA 3.950 3.950 4.677 -0.727 RESID 179 (L): C 178.367 178.367 177.969 0.398 RESID 179 (L): CA 54.063 54.063 53.135 0.928 RESID 179 (L): CB 40.990 40.990 45.615 -4.625 RESID 180 (L): N 128.572 128.572 119.984 8.588 RESID 180 (L): HA 3.828 3.828 3.941 -0.113 RESID 180 (L): CA 58.807 58.807 57.858 0.949 RESID 180 (L): CB 40.276 40.276 41.744 -1.468 RESID 181 (S): C 174.642 174.642 175.876 -1.234 RESID 181 (S): CA 60.987 60.987 60.387 0.600 RESID 181 (S): CB 61.741 61.741 61.744 -0.003 RESID 182 (I): N 119.605 119.605 121.313 -1.708 RESID 182 (I): HA 4.149 4.149 3.870 0.279 RESID 182 (I): C 177.877 177.877 178.546 -0.669 RESID 182 (I): CA 64.361 64.361 64.518 -0.157 RESID 182 (I): CB 39.646 39.646 38.162 1.484 RESID 183 (V): N 110.797 110.797 118.935 -8.138 RESID 183 (V): HA 4.243 4.243 3.675 0.568 RESID 183 (V): C 179.893 179.893 178.506 1.387 RESID 183 (V): CA 65.075 65.075 65.822 -0.747 RESID 183 (V): CB 30.986 30.986 29.964 1.022 RESID 184 (S): N 115.563 115.563 114.571 0.992 RESID 184 (S): HA 4.174 4.174 4.170 0.004 RESID 184 (S): C 173.984 173.984 175.283 -1.299 RESID 184 (S): CA 62.253 62.253 60.595 1.658 RESID 184 (S): CB 63.338 63.338 62.857 0.481 RESID 185 (R): N 116.202 116.202 119.910 -3.708 RESID 185 (R): HA 4.243 4.243 4.292 -0.049 RESID 185 (R): C 176.021 176.021 176.200 -0.179 RESID 185 (R): CA 56.203 56.203 56.000 0.203 RESID 185 (R): CB 31.515 31.515 30.930 0.585 RESID 186 (M): N 119.479 119.479 119.771 -0.292 RESID 186 (M): HA 4.416 4.416 4.414 0.002 RESID 186 (M): C 175.734 175.734 174.640 1.094 RESID 186 (M): CA 55.830 55.830 55.446 0.384 RESID 186 (M): CB 34.738 34.738 34.159 0.579 RESID 187 (N): N 123.186 123.186 121.345 1.841 RESID 187 (N): HA 4.750 4.750 4.553 0.197 RESID 187 (N): C 175.022 175.022 176.843 -1.821 RESID 187 (N): CA 51.625 51.625 53.844 -2.219 RESID 187 (N): CB 37.533 37.533 39.114 -1.581 RESID 188 (Q): N 117.929 117.929 122.111 -4.182 RESID 188 (Q): HA 3.893 3.893 4.159 -0.266 RESID 188 (Q): C 178.714 178.714 178.060 0.654 RESID 188 (Q): CA 59.063 59.063 58.910 0.153 RESID 188 (Q): CB 28.347 28.347 28.444 -0.097 RESID 189 (A): N 123.962 123.962 120.895 3.067 RESID 189 (A): HA 4.044 4.044 4.165 -0.121 RESID 189 (A): C 180.198 180.198 179.221 0.977 RESID 189 (A): CA 55.111 55.111 54.707 0.404 RESID 189 (A): CB 17.659 17.659 18.015 -0.356 RESID 190 (T): N 117.279 117.279 115.083 2.196 RESID 190 (T): HA 3.710 3.710 3.914 -0.204 RESID 190 (T): C 174.750 174.750 176.619 -1.869 RESID 190 (T): CA 67.393 67.393 65.622 1.771 RESID 190 (T): CB 68.105 68.105 68.238 -0.133 RESID 191 (V): N 122.239 122.239 120.889 1.350 RESID 191 (V): HA 3.186 3.186 3.640 -0.454 RESID 191 (V): C 176.882 176.882 177.509 -0.627 RESID 191 (V): CA 67.527 67.527 65.968 1.559 RESID 191 (V): CB 32.123 32.123 30.998 1.125 RESID 192 (T): N 111.894 111.894 113.805 -1.911 RESID 192 (T): HA 3.459 3.459 4.045 -0.586 RESID 192 (T): C 175.666 175.666 177.209 -1.543 RESID 192 (T): CA 67.533 67.533 66.235 1.298 RESID 192 (T): CB 68.248 68.248 68.320 -0.072 RESID 193 (S): N 118.686 118.686 117.626 1.060 RESID 193 (S): HA 3.713 3.713 4.143 -0.430 RESID 193 (S): C 173.226 173.226 176.536 -3.310 RESID 193 (S): CA 62.746 62.746 60.925 1.821 RESID 193 (S): CB 68.162 68.162 62.492 5.670 RESID 194 (V): N 120.000 120.000 122.897 -2.897 RESID 194 (V): HA 2.900 2.900 3.695 -0.795 RESID 194 (V): C 177.845 177.845 176.566 1.279 RESID 194 (V): CA 66.958 66.958 65.405 1.553 RESID 194 (V): CB 30.114 30.114 31.525 -1.411 RESID 195 (L): N 120.329 120.329 119.152 1.177 RESID 195 (L): HA 3.821 3.821 3.894 -0.073 RESID 195 (L): C 178.974 178.974 177.749 1.225 RESID 195 (L): CA 58.551 58.551 57.004 1.547 RESID 195 (L): CB 41.636 41.636 41.639 -0.003 RESID 196 (E): N 122.806 122.806 119.200 3.606 RESID 196 (E): HA 4.399 4.399 3.818 0.581 RESID 196 (E): C 178.134 178.134 178.364 -0.230 RESID 196 (E): CA 59.992 59.992 59.128 0.864 RESID 196 (E): CB 28.155 28.155 28.565 -0.410 RESID 197 (Y): N 120.410 120.410 118.936 1.474 RESID 197 (Y): HA 4.657 4.657 4.102 0.555 RESID 197 (Y): C 179.872 179.872 178.003 1.869 RESID 197 (Y): CA 57.821 57.821 59.706 -1.885 RESID 197 (Y): CB 36.786 36.786 37.741 -0.955 RESID 198 (L): N 117.434 117.434 118.467 -1.033 RESID 198 (L): HA 4.226 4.226 3.712 0.514 RESID 198 (L): C 179.537 179.537 179.157 0.380 RESID 198 (L): CA 57.633 57.633 57.483 0.150 RESID 198 (L): CB 40.866 40.866 40.839 0.028 RESID 199 (S): N 117.148 117.148 114.290 2.858 RESID 199 (S): HA 4.345 4.345 4.189 0.156 RESID 199 (S): C 177.663 177.663 176.696 0.967 RESID 199 (S): CA 62.939 62.939 61.424 1.515 RESID 199 (S): CB 62.782 62.782 62.866 -0.084 RESID 200 (N): N 122.493 122.493 119.747 2.746 RESID 200 (N): HA 4.533 4.533 4.262 0.271 RESID 200 (N): C 178.804 178.804 176.387 2.417 RESID 200 (N): CA 55.638 55.638 55.319 0.319 RESID 200 (N): CB 36.952 36.952 38.331 -1.379 RESID 201 (W): N 122.614 122.614 117.613 5.001 RESID 201 (W): HA 4.282 4.282 4.084 0.198 RESID 201 (W): C 177.974 177.974 176.644 1.330 RESID 201 (W): CA 61.575 61.575 59.140 2.435 RESID 201 (W): CB 29.515 29.515 29.512 0.003 RESID 202 (F): N 117.552 117.552 113.608 3.944 RESID 202 (F): HA 4.523 4.523 4.142 0.381 RESID 202 (F): C 176.984 176.984 176.065 0.919 RESID 202 (F): CA 55.453 55.453 59.091 -3.638 RESID 202 (F): CB 34.368 34.368 36.337 -1.969 RESID 203 (G): N 105.565 105.565 105.450 0.115 RESID 203 (G): C 173.537 173.537 174.683 -1.146 RESID 203 (G): CA 46.927 46.927 45.510 1.417 RESID 204 (E): N 114.625 114.625 118.052 -3.427 RESID 204 (E): HA 4.474 4.474 3.866 0.608 RESID 204 (E): C 175.819 175.819 175.346 0.473 RESID 204 (E): CA 55.343 55.343 56.948 -1.605 RESID 204 (E): CB 31.802 31.802 29.271 2.531 RESID 205 (R): N 120.645 120.645 118.674 1.971 RESID 205 (R): HA 4.474 4.474 3.972 0.502 RESID 205 (R): C 173.825 173.825 175.515 -1.690 RESID 205 (R): CA 54.214 54.214 56.722 -2.508 RESID 205 (R): CB 32.010 32.010 30.325 1.685 RESID 206 (D): N 116.772 116.772 119.325 -2.553 RESID 206 (D): HA 4.815 4.815 4.694 0.121 RESID 206 (D): C 175.551 175.551 176.884 -1.333 RESID 206 (D): CA 52.886 52.886 53.296 -0.410 RESID 206 (D): CB 42.347 42.347 41.837 0.510 RESID 207 (F): N 119.579 119.579 112.301 7.278 RESID 207 (F): HA 4.032 4.032 4.122 -0.090 RESID 207 (F): C 174.703 174.703 174.826 -0.123 RESID 207 (F): CA 60.171 60.171 58.658 1.513 RESID 207 (F): CB 40.892 40.892 37.117 3.775 RESID 208 (T): N 116.552 116.552 117.641 -1.089 RESID 208 (T): HA 4.891 4.891 3.682 1.209 RESID 208 (T): C 173.413 173.413 174.345 -0.932 RESID 208 (T): CA 57.953 57.953 62.504 -4.551 RESID 208 (T): CB 70.342 70.342 69.611 0.731 RESID 209 (P): HA 4.251 4.251 4.483 -0.232 RESID 209 (P): C 177.241 177.241 178.283 -1.042 RESID 209 (P): CA 65.267 65.267 65.061 0.206 RESID 209 (P): CB 32.154 32.154 32.031 0.123 RESID 210 (E): N 115.808 115.808 119.225 -3.417 RESID 210 (E): HA 3.852 3.852 4.157 -0.305 RESID 210 (E): C 179.293 179.293 178.461 0.832 RESID 210 (E): CA 61.174 61.174 59.143 2.031 RESID 210 (E): CB 28.343 28.343 29.100 -0.757 RESID 211 (L): N 117.946 117.946 120.300 -2.354 RESID 211 (L): HA 3.848 3.848 4.116 -0.268 RESID 211 (L): C 178.109 178.109 178.561 -0.452 RESID 211 (L): CA 57.588 57.588 58.024 -0.436 RESID 211 (L): CB 41.805 41.805 41.737 0.068 RESID 212 (G): N 106.403 106.403 106.034 0.369 RESID 212 (G): C 174.564 174.564 175.770 -1.206 RESID 212 (G): CA 48.868 48.868 47.074 1.794 RESID 213 (R): N 118.309 118.309 122.318 -4.009 RESID 213 (R): HA 2.890 2.890 4.267 -1.377 RESID 213 (R): C 179.327 179.327 178.380 0.947 RESID 213 (R): CA 59.772 59.772 59.475 0.297 RESID 213 (R): CB 29.460 29.460 30.339 -0.879 RESID 214 (W): N 118.741 118.741 120.618 -1.877 RESID 214 (W): HA 3.958 3.958 4.504 -0.546 RESID 214 (W): C 178.237 178.237 178.025 0.212 RESID 214 (W): CA 62.810 62.810 59.574 3.236 RESID 214 (W): CB 30.051 30.051 30.203 -0.152 RESID 215 (L): N 117.952 117.952 120.910 -2.958 RESID 215 (L): HA 4.011 4.011 3.745 0.266 RESID 215 (L): C 178.146 178.146 178.274 -0.128 RESID 215 (L): CA 58.689 58.689 58.281 0.408 RESID 215 (L): CB 42.080 42.080 41.513 0.568 RESID 216 (Y): N 117.989 117.989 116.712 1.277 RESID 216 (Y): HA 3.802 3.802 4.073 -0.271 RESID 216 (Y): C 176.129 176.129 177.423 -1.294 RESID 216 (Y): CA 62.616 62.616 61.597 1.019 RESID 216 (Y): CB 40.457 40.457 37.419 3.038 RESID 217 (A): N 119.701 119.701 122.080 -2.379 RESID 217 (A): HA 3.903 3.903 3.915 -0.012 RESID 217 (A): C 179.065 179.065 179.093 -0.028 RESID 217 (A): CA 55.265 55.265 54.477 0.788 RESID 217 (A): CB 20.303 20.303 17.524 2.779 RESID 218 (L): N 116.571 116.571 118.611 -2.040 RESID 218 (L): HA 4.018 4.018 3.904 0.114 RESID 218 (L): C 179.727 179.727 179.218 0.509 RESID 218 (L): CA 58.455 58.455 57.878 0.577 RESID 218 (L): CB 41.090 41.090 41.532 -0.442 RESID 219 (L): N 117.767 117.767 119.704 -1.937 RESID 219 (L): HA 4.033 4.033 3.827 0.206 RESID 219 (L): C 179.957 179.957 178.767 1.190 RESID 219 (L): CA 58.289 58.289 57.728 0.561 RESID 219 (L): CB 41.198 41.198 40.752 0.446 RESID 220 (A): N 120.157 120.157 119.401 0.756 RESID 220 (A): HA 3.634 3.634 4.102 -0.468 RESID 220 (A): C 177.257 177.257 178.765 -1.508 RESID 220 (A): CA 54.629 54.629 54.323 0.306 RESID 220 (A): CB 17.526 17.526 17.972 -0.446 RESID 221 (C): N 112.095 112.095 116.034 -3.939 RESID 221 (C): HA 4.215 4.215 4.546 -0.331 RESID 221 (C): C 175.443 175.443 173.168 2.275 RESID 221 (C): CA 60.730 60.730 57.717 3.013 RESID 221 (C): CB 29.176 29.176 27.109 2.067 RESID 222 (L): N 123.837 123.837 122.328 1.509 RESID 222 (L): HA 4.443 4.443 4.508 -0.065 RESID 222 (L): C 176.700 176.700 176.415 0.285 RESID 222 (L): CA 55.541 55.541 54.867 0.674 RESID 222 (L): CB 43.127 43.127 43.769 -0.642 RESID 223 (E): N 127.156 127.156 124.000 3.156 RESID 223 (E): HA 4.287 4.287 4.421 -0.134 RESID 223 (E): C 175.048 175.048 176.665 -1.617 RESID 223 (E): CA 56.599 56.599 55.470 1.129 RESID 223 (E): CB 30.868 30.868 30.382 0.486 RESID 224 (K): N 119.284 119.284 120.040 -0.756 RESID 224 (K): HA 4.442 4.442 4.265 0.177 RESID 224 (K): C 175.151 175.151 175.848 -0.697 RESID 224 (K): CA 54.211 54.211 57.688 -3.477 RESID 224 (K): CB 33.633 33.633 31.462 2.171 RESID 225 (P): HA 4.512 4.512 4.477 0.035 RESID 225 (P): C 175.713 175.713 176.629 -0.916 RESID 225 (P): CA 61.820 61.820 62.593 -0.772 RESID 225 (P): CB 34.313 34.313 32.225 2.088 RESID 226 (L): N 122.647 122.647 123.652 -1.005 RESID 226 (L): HA 4.365 4.365 4.661 -0.296 RESID 226 (L): C 178.558 178.558 176.947 1.611 RESID 226 (L): CA 55.079 55.079 53.587 1.492 RESID 226 (L): CB 42.583 42.583 42.371 0.212 RESID 227 (L): N 125.533 125.533 125.336 0.197 RESID 227 (L): HA 4.563 4.563 4.625 -0.062 RESID 227 (L): C 176.406 176.406 176.517 -0.111 RESID 227 (L): CA 53.812 53.812 53.253 0.559 RESID 227 (L): CB 40.202 40.202 41.988 -1.786 RESID 228 (P): HA 4.295 4.295 4.151 0.144 RESID 228 (P): C 179.449 179.449 178.481 0.968 RESID 228 (P): CA 66.350 66.350 65.836 0.514 RESID 228 (P): CB 31.957 31.957 31.666 0.291 RESID 229 (E): N 116.897 116.897 117.090 -0.193 RESID 229 (E): HA 4.121 4.121 4.134 -0.013 RESID 229 (E): C 178.771 178.771 178.789 -0.018 RESID 229 (E): CA 59.886 59.886 59.489 0.398 RESID 229 (E): CB 28.516 28.516 28.522 -0.006 RESID 230 (A): N 121.490 121.490 124.210 -2.720 RESID 230 (A): HA 4.063 4.063 4.113 -0.050 RESID 230 (A): C 178.464 178.464 179.834 -1.370 RESID 230 (A): CA 54.786 54.786 55.025 -0.239 RESID 230 (A): CB 19.294 19.294 18.447 0.847 RESID 231 (H): N 118.035 118.035 117.719 0.316 RESID 231 (H): HA 4.003 4.003 4.224 -0.221 RESID 231 (H): C 176.548 176.548 177.956 -1.408 RESID 231 (H): CA 60.035 60.035 59.703 0.332 RESID 231 (H): CB 30.636 30.636 30.209 0.427 RESID 232 (S): N 111.430 111.430 116.105 -4.675 RESID 232 (S): HA 4.055 4.055 4.118 -0.063 RESID 232 (S): C 177.604 177.604 176.867 0.737 RESID 232 (S): CA 61.562 61.562 62.362 -0.800 RESID 232 (S): CB 62.659 62.659 63.346 -0.687 RESID 233 (L): N 121.487 121.487 121.061 0.426 RESID 233 (L): HA 4.124 4.124 3.990 0.134 RESID 233 (L): C 179.954 179.954 178.442 1.512 RESID 233 (L): CA 57.882 57.882 57.684 0.198 RESID 233 (L): CB 42.690 42.690 41.881 0.809 RESID 234 (I): N 113.730 113.730 115.659 -1.929 RESID 234 (I): HA 4.022 4.022 3.402 0.620 RESID 234 (I): C 177.628 177.628 177.526 0.102 RESID 234 (I): CA 65.837 65.837 64.444 1.393 RESID 234 (I): CB 36.769 36.769 36.892 -0.123 RESID 235 (R): N 121.994 121.994 119.759 2.235 RESID 235 (R): HA 3.812 3.812 3.886 -0.074 RESID 235 (R): C 178.236 178.236 178.621 -0.385 RESID 235 (R): CA 60.358 60.358 59.744 0.614 RESID 236 (Q): N 119.391 119.391 117.233 2.158 RESID 236 (Q): HA 4.035 4.035 4.051 -0.016 RESID 236 (Q): C 178.759 178.759 178.810 -0.051 RESID 236 (Q): CA 58.802 58.802 58.804 -0.002 RESID 236 (Q): CB 28.119 28.119 28.340 -0.221 RESID 237 (L): N 121.178 121.178 116.013 5.165 RESID 237 (L): HA 4.347 4.347 4.218 0.129 RESID 237 (L): C 179.032 179.032 179.035 -0.003 RESID 237 (L): CA 58.030 58.030 57.550 0.480 RESID 237 (L): CB 42.065 42.065 40.763 1.302 RESID 238 (A): N 121.754 121.754 122.322 -0.568 RESID 238 (A): HA 3.951 3.951 3.884 0.067 RESID 238 (A): C 179.520 179.520 179.319 0.201 RESID 238 (A): CA 55.894 55.894 54.984 0.910 RESID 238 (A): CB 18.162 18.162 18.181 -0.019 RESID 239 (R): N 118.120 118.120 116.539 1.581 RESID 239 (R): HA 4.010 4.010 4.065 -0.055 RESID 239 (R): C 179.055 179.055 178.716 0.339 RESID 239 (R): CA 59.883 59.883 58.420 1.463 RESID 239 (R): CB 29.546 29.546 29.759 -0.212 RESID 240 (R): N 121.372 121.372 118.844 2.528 RESID 240 (R): C 178.491 178.491 178.122 0.369 RESID 240 (R): CA 57.808 57.808 58.978 -1.170 RESID 241 (C): N 116.184 116.184 117.901 -1.717 RESID 241 (C): HA 4.178 4.178 4.059 0.119 RESID 241 (C): C 176.551 176.551 176.454 0.097 RESID 241 (C): CA 64.845 64.845 63.312 1.533 RESID 241 (C): CB 27.364 27.364 27.396 -0.032 RESID 242 (S): N 114.697 114.697 114.228 0.469 RESID 242 (S): HA 3.986 3.986 4.119 -0.133 RESID 242 (S): CA 62.000 62.000 62.077 -0.077 RESID 242 (S): CB 62.769 62.769 62.685 0.084 RESID 243 (E): N 122.380 122.380 121.425 0.955 RESID 243 (E): HA 4.023 4.023 4.094 -0.071 RESID 243 (E): C 179.484 179.484 178.870 0.614 RESID 243 (E): CA 59.394 59.394 58.946 0.448 RESID 243 (E): CB 30.009 30.009 29.342 0.667 RESID 244 (V): N 118.336 118.336 119.126 -0.790 RESID 244 (V): HA 3.723 3.723 3.503 0.220 RESID 244 (V): C 178.304 178.304 177.979 0.325 RESID 244 (V): CA 65.967 65.967 66.722 -0.755 RESID 244 (V): CB 31.601 31.601 31.014 0.587 RESID 245 (R): N 120.212 120.212 117.679 2.533 RESID 245 (R): HA 3.728 3.728 3.997 -0.269 RESID 245 (R): C 177.255 177.255 177.373 -0.118 RESID 245 (R): CA 59.586 59.586 59.313 0.273 RESID 245 (R): CB 30.794 30.794 30.214 0.580 RESID 246 (L): N 116.383 116.383 117.246 -0.863 RESID 246 (L): HA 4.189 4.189 4.101 0.088 RESID 246 (L): C 178.279 178.279 178.426 -0.147 RESID 246 (L): CA 56.764 56.764 56.145 0.619 RESID 246 (L): CB 42.330 42.330 42.056 0.274 RESID 247 (L): N 117.433 117.433 117.538 -0.105 RESID 247 (L): HA 4.339 4.339 4.156 0.183 RESID 247 (L): C 177.930 177.930 177.845 0.085 RESID 247 (L): CA 55.024 55.024 56.030 -1.006 RESID 247 (L): CB 42.254 42.254 42.472 -0.218 RESID 248 (V): N 118.009 118.009 118.788 -0.779 RESID 248 (V): HA 4.007 4.007 3.756 0.251 RESID 248 (V): C 176.093 176.093 176.481 -0.388 RESID 248 (V): CA 62.753 62.753 63.870 -1.117 RESID 248 (V): CB 32.142 32.142 32.307 -0.165 RESID 249 (D): N 123.889 123.889 124.487 -0.598 RESID 249 (D): HA 4.639 4.639 4.671 -0.032 RESID 249 (D): C 176.171 176.171 176.186 -0.015 RESID 249 (D): CA 55.031 55.031 55.723 -0.692 RESID 249 (D): CB 42.089 42.089 41.293 0.796 RESID 250 (S): N 113.509 113.509 113.837 -0.328 RESID 250 (S): HA 4.592 4.592 4.533 0.059 RESID 250 (S): C 174.673 174.673 175.276 -0.603 RESID 250 (S): CA 57.626 57.626 56.967 0.659 RESID 250 (S): CB 64.536 64.536 63.557 0.979 RESID 251 (K): N 123.089 123.089 127.572 -4.483 RESID 251 (K): HA 4.065 4.065 4.156 -0.091 RESID 251 (K): C 175.837 175.837 177.212 -1.375 RESID 251 (K): CA 57.490 57.490 58.420 -0.930 RESID 251 (K): CB 32.100 32.100 32.340 -0.240 RESID 252 (D): N 117.431 117.431 117.036 0.395 RESID 252 (D): HA 4.624 4.624 4.485 0.139 RESID 252 (D): C 175.468 175.468 176.977 -1.509 RESID 252 (D): CA 54.110 54.110 54.223 -0.113 RESID 252 (D): CB 41.098 41.098 40.541 0.557 RESID 253 (D): N 122.247 122.247 120.060 2.187 RESID 253 (D): HA 4.452 4.452 4.194 0.258 RESID 253 (D): CA 55.120 55.120 56.555 -1.435 RESID 253 (D): CB 43.601 43.601 41.048 2.553 RESID 254 (E): N 126.031 126.031 116.733 9.298 RESID 254 (E): CA 58.628 58.628 56.948 1.680 RESID 254 (E): CB 29.695 29.695 30.300 -0.606 RESID 255 (R): N 119.113 119.113 119.727 -0.614 RESID 255 (R): HA 4.187 4.187 4.508 -0.321 RESID 255 (R): C 177.334 177.334 177.822 -0.488 RESID 255 (R): CA 58.540 58.540 57.930 0.610 RESID 256 (V): N 116.595 116.595 122.095 -5.500 RESID 256 (V): HA 3.325 3.325 3.635 -0.310 RESID 256 (V): CA 69.497 69.497 68.592 0.905 RESID 256 (V): CB 29.501 29.501 29.297 0.204 RESID 257 (P): HA 3.578 3.578 4.088 -0.510 RESID 257 (P): C 177.704 177.704 178.498 -0.794 RESID 257 (P): CA 66.171 66.171 66.589 -0.418 RESID 257 (P): CB 31.669 31.669 30.640 1.029 RESID 258 (A): N 117.252 117.252 120.699 -3.447 RESID 258 (A): HA 3.950 3.950 4.144 -0.194 RESID 258 (A): C 179.046 179.046 180.291 -1.245 RESID 258 (A): CA 55.122 55.122 55.055 0.067 RESID 258 (A): CB 21.015 21.015 18.180 2.834 RESID 259 (L): N 117.741 117.741 119.443 -1.702 RESID 259 (L): HA 3.759 3.759 3.947 -0.188 RESID 259 (L): C 178.676 178.676 178.976 -0.300 RESID 259 (L): CA 58.027 58.027 58.506 -0.479 RESID 259 (L): CB 41.256 41.256 41.516 -0.260 RESID 260 (N): N 116.085 116.085 117.809 -1.724 RESID 260 (N): HA 4.182 4.182 4.457 -0.275 RESID 260 (N): C 178.872 178.872 177.963 0.909 RESID 260 (N): CA 55.750 55.750 55.845 -0.095 RESID 260 (N): CB 37.615 37.615 38.635 -1.020 RESID 261 (L): N 122.547 122.547 121.017 1.530 RESID 261 (L): HA 4.163 4.163 4.104 0.059 RESID 261 (L): C 176.074 176.074 178.352 -2.278 RESID 261 (L): CA 54.422 54.422 57.358 -2.936 RESID 261 (L): CB 41.084 41.084 42.248 -1.163 RESID 262 (L): N 118.924 118.924 120.532 -1.608 RESID 262 (L): HA 3.913 3.913 4.030 -0.117 RESID 262 (L): C 178.947 178.947 178.954 -0.007 RESID 262 (L): CA 58.994 58.994 57.944 1.050 RESID 262 (L): CB 42.038 42.038 41.384 0.654 RESID 263 (I): N 117.776 117.776 118.087 -0.311 RESID 263 (I): HA 3.429 3.429 3.764 -0.335 RESID 263 (I): C 178.496 178.496 178.229 0.267 RESID 263 (I): CA 66.981 66.981 63.798 3.183 RESID 263 (I): CB 39.130 39.130 35.999 3.131 RESID 264 (C): N 121.278 121.278 120.044 1.234 RESID 264 (C): HA 4.395 4.395 4.103 0.292 RESID 264 (C): C 176.124 176.124 177.454 -1.330 RESID 264 (C): CA 61.571 61.571 62.952 -1.381 RESID 264 (C): CB 25.955 25.955 26.495 -0.540 RESID 265 (L): N 118.506 118.506 120.234 -1.728 RESID 265 (L): HA 3.963 3.963 3.991 -0.028 RESID 265 (L): C 180.274 180.274 178.751 1.523 RESID 265 (L): CA 58.427 58.427 57.951 0.476 RESID 265 (L): CB 40.785 40.785 41.903 -1.118 RESID 266 (V): N 118.351 118.351 118.141 0.210 RESID 266 (V): HA 3.813 3.813 3.570 0.243 RESID 266 (V): CA 68.205 68.205 66.830 1.375 RESID 266 (V): CB 32.256 32.256 31.417 0.839 RESID 267 (S): N 112.360 112.360 114.890 -2.530 RESID 267 (S): HA 4.051 4.051 4.138 -0.087 RESID 267 (S): C 175.589 175.589 176.829 -1.240 RESID 267 (S): CA 60.618 60.618 61.950 -1.333 RESID 267 (S): CB 63.778 63.778 63.088 0.690 RESID 268 (R): N 116.867 116.867 119.848 -2.981 RESID 268 (R): HA 4.580 4.580 4.160 0.420 RESID 268 (R): C 177.681 177.681 178.473 -0.792 RESID 268 (R): CA 56.455 56.455 58.700 -2.245 RESID 268 (R): CB 31.050 31.050 30.431 0.619 RESID 269 (Y): N 119.113 119.113 119.429 -0.316 RESID 269 (Y): HA 4.297 4.297 4.256 0.041 RESID 269 (Y): C 175.992 175.992 176.679 -0.687 RESID 269 (Y): CA 61.927 61.927 61.016 0.911 RESID 269 (Y): CB 39.007 39.007 39.194 -0.188 RESID 270 (F): N 113.253 113.253 114.407 -1.154 RESID 270 (F): HA 4.473 4.473 4.574 -0.101 RESID 270 (F): C 175.642 175.642 175.487 0.155 RESID 270 (F): CA 59.203 59.203 60.066 -0.863 RESID 270 (F): CB 38.372 38.372 40.184 -1.812 RESID 271 (D): N 112.615 112.615 118.535 -5.920 RESID 271 (D): HA 4.346 4.346 4.454 -0.108 RESID 271 (D): C 175.421 175.421 175.677 -0.256 RESID 271 (D): CA 56.329 56.329 55.453 0.876 RESID 271 (D): CB 39.489 39.489 39.815 -0.326 RESID 272 (Q): N 118.604 118.604 118.860 -0.256 RESID 272 (Q): HA 4.756 4.756 4.432 0.324 RESID 272 (Q): C 176.580 176.580 176.513 0.067 RESID 272 (Q): CA 52.056 52.056 55.185 -3.129 RESID 272 (Q): CB 26.224 26.224 27.865 -1.641 RESID 273 (R): N 120.769 120.769 120.166 0.603 RESID 273 (R): HA 3.877 3.877 4.224 -0.347 RESID 273 (R): C 177.294 177.294 176.913 0.381 RESID 273 (R): CA 59.150 59.150 56.935 2.215 RESID 273 (R): CB 30.249 30.249 29.829 0.420 RESID 274 (D): N 116.531 116.531 117.256 -0.725 RESID 274 (D): HA 4.394 4.394 4.557 -0.163 RESID 274 (D): C 176.287 176.287 177.293 -1.006 RESID 274 (D): CA 55.013 55.013 56.162 -1.149 RESID 274 (D): CB 38.743 38.743 40.367 -1.624 RESID 275 (L): N 119.449 119.449 119.574 -0.125 RESID 275 (L): HA 4.422 4.422 4.444 -0.022 RESID 275 (L): C 175.775 175.775 175.744 0.031 RESID 275 (L): CA 53.986 53.986 53.595 0.391 RESID 275 (L): CB 41.189 41.189 43.050 -1.861 RESID 276 (A): N 120.138 120.138 120.024 0.114 RESID 276 (A): HA 4.193 4.193 4.055 0.138 RESID 276 (A): C 178.151 178.151 177.370 0.781 RESID 276 (A): CA 52.193 52.193 52.547 -0.354 RESID 276 (A): CB 19.789 19.789 19.549 0.240 RESID 277 (D): N 120.481 120.481 120.847 -0.366 RESID 277 (D): HA 4.675 4.675 4.295 0.380 RESID 277 (D): C 175.832 175.832 176.991 -1.159 RESID 277 (D): CA 54.497 54.497 56.952 -2.455 RESID 277 (D): CB 41.128 41.128 41.007 0.121 RESID 278 (E): N 125.411 125.411 118.683 6.728 RESID 278 (E): HA 4.724 4.724 4.322 0.402 RESID 278 (E): C 174.468 174.468 175.375 -0.907 RESID 278 (E): CA 53.412 53.412 54.434 -1.022 RESID 278 (E): CB 30.265 30.265 28.799 1.466 RESID 279 (P): HA 4.401 4.401 4.158 0.243 RESID 279 (P): C 176.774 176.774 176.780 -0.006 RESID 279 (P): CA 63.222 63.222 65.055 -1.833 RESID 279 (P): CB 32.237 32.237 32.050 0.187 RESID 280 (S): N 115.767 115.767 110.331 5.436 RESID 280 (S): HA 4.400 4.400 4.708 -0.308 RESID 280 (S): C 174.367 174.367 174.832 -0.465 RESID 280 (S): CA 58.311 58.311 58.224 0.087 RESID 280 (S): CB 63.731 63.731 62.962 0.770 RESID 281 (L): N 123.948 123.948 117.972 5.976 RESID 281 (L): HA 4.376 4.376 3.937 0.439 RESID 281 (L): C 176.913 176.913 177.314 -0.401 RESID 281 (L): CA 55.022 55.022 57.530 -2.508 RESID 281 (L): CB 42.499 42.499 40.013 2.486 RESID 282 (E): N 121.552 121.552 119.006 2.546 RESID 282 (E): HA 4.247 4.247 4.108 0.139 RESID 282 (E): C 174.914 174.914 176.784 -1.870 RESID 282 (E): CA 56.369 56.369 57.988 -1.619 RESID 282 (E): CB 30.657 30.657 29.897 0.760 N HA C CA CB H RESID 97 (S): -0.975 0.412 0.058 -1.293 0.292 ----- RESID 98 (P): ----- 0.111 0.759 -0.961 1.121 ----- RESID 99 (T): -1.178 0.138 0.007 0.186 1.272 ----- RESID 100 (L): -6.500 -0.206 1.136 0.605 -0.905 ----- RESID 101 (Q): -0.213 0.172 -0.337 1.110 0.103 ----- RESID 102 (W): 0.066 -0.170 0.293 1.004 -0.513 ----- RESID 103 (Q): 0.109 -0.047 -0.943 1.118 -0.837 ----- RESID 104 (Q): -1.944 -0.079 1.489 -0.136 -0.327 ----- RESID 105 (Q): 3.165 0.207 0.312 0.000 0.495 ----- RESID 106 (Q): -0.453 -0.152 1.935 -1.217 -2.398 ----- RESID 107 (V): 1.956 -0.521 -0.142 2.757 0.440 ----- RESID 108 (A): 1.579 0.294 1.736 0.146 -0.219 ----- RESID 109 (Q): 0.019 0.129 0.419 0.243 0.104 ----- RESID 110 (F): 0.321 0.236 -0.945 -1.186 1.129 ----- RESID 111 (S): -0.181 -0.506 0.560 0.627 0.259 ----- RESID 112 (T): -0.521 -0.405 -0.822 1.399 -0.002 ----- RESID 113 (V): 3.069 -0.213 0.807 1.166 0.762 ----- RESID 114 (R): 0.761 -0.495 0.562 0.639 0.778 ----- RESID 115 (Q): 1.497 -0.005 0.693 0.099 -0.046 ----- RESID 116 (N): 1.286 -0.206 0.670 -0.184 -0.073 ----- RESID 117 (V): 4.472 -0.018 1.063 0.645 0.521 ----- RESID 118 (N): -2.297 -0.169 -0.093 0.631 0.233 ----- RESID 119 (K): -0.911 -0.014 -0.119 -0.456 0.413 ----- RESID 120 (H): -2.301 0.371 -1.420 -1.852 1.825 ----- RESID 121 (R): 1.234 0.129 -0.053 0.628 0.110 ----- RESID 122 (S): -1.200 -0.127 0.229 0.538 -0.649 ----- RESID 123 (H): 0.201 -0.164 0.629 0.474 -0.173 ----- RESID 124 (W): 0.071 0.429 0.056 1.480 0.463 ----- RESID 125 (K): -0.490 0.004 -0.802 0.062 -0.187 ----- RESID 126 (S): -1.772 -0.029 0.173 0.284 0.901 ----- RESID 127 (Q): 0.734 -0.350 -0.551 -0.580 -0.980 ----- RESID 128 (Q): 2.323 0.028 -0.351 -1.500 0.224 ----- RESID 129 (L): 8.475 -0.009 0.255 -0.670 -0.566 ----- RESID 130 (D): 2.818 0.365 -0.349 -1.671 1.987 ----- RESID 131 (S): 4.607 0.255 -0.201 -0.180 -0.249 ----- RESID 132 (N): 4.896 -0.013 -0.684 0.896 -1.575 ----- RESID 133 (V): 2.069 0.295 0.759 -1.832 1.139 ----- RESID 134 (T): 7.277 -0.289 0.335 -1.227 0.067 ----- RESID 135 (M): 2.840 -0.824 0.116 1.866 -3.063 ----- RESID 136 (P): ----- 0.221 -0.112 -1.466 -0.401 ----- RESID 137 (K): -2.714 0.663 1.900 0.050 0.014 ----- RESID 138 (S): 3.963 -0.282 -0.849 1.767 -0.169 ----- RESID 139 (E): -1.593 0.174 -0.004 0.347 -0.501 ----- RESID 140 (D): 1.936 -0.279 -1.927 -1.452 -1.002 ----- RESID 141 (E): 6.213 -1.717 -0.340 -1.606 -0.043 ----- RESID 142 (E): -3.744 0.116 0.573 -0.380 0.248 ----- RESID 143 (G): -0.077 ----- 1.574 0.703 ----- ----- RESID 144 (W): -0.891 -0.162 0.605 3.114 0.956 ----- RESID 145 (K): -0.346 -0.392 -1.222 1.572 0.297 ----- RESID 146 (K): -2.274 -0.276 0.641 0.345 0.357 ----- RESID 147 (F): 2.462 -0.092 -2.995 0.202 1.033 ----- RESID 148 (C): -4.904 -0.364 -0.621 -1.621 -0.351 ----- RESID 149 (L): -5.629 0.387 1.171 0.520 1.263 ----- RESID 150 (G): -0.475 ----- -0.511 -2.013 ----- ----- RESID 151 (E): -0.623 ----- ----- ----- ----- ----- RESID 152 (K): ----- 0.110 0.471 -0.753 0.130 ----- RESID 153 (L): 3.833 0.243 0.091 -1.549 0.972 ----- RESID 154 (C): -1.045 0.232 -1.473 1.368 0.121 ----- RESID 155 (A): 3.675 0.103 0.842 0.433 -0.282 ----- RESID 156 (D): 1.270 0.271 1.247 -0.885 -0.214 ----- RESID 157 (G): -0.800 ----- 0.679 0.523 ----- ----- RESID 158 (A): 0.719 -0.397 1.999 0.354 -0.379 ----- RESID 159 (V): 0.002 -0.193 1.274 -0.111 0.883 ----- RESID 160 (G): 0.852 ----- -1.478 -1.876 ----- ----- RESID 161 (P): ----- -0.004 0.513 -0.892 0.025 ----- RESID 162 (A): 5.799 -0.099 2.330 0.033 -1.474 ----- RESID 163 (T): -1.883 -0.126 -0.387 -0.797 0.630 ----- RESID 164 (N): 1.097 0.176 0.130 -1.202 0.659 ----- RESID 165 (E): -1.059 -0.120 0.601 -0.021 1.222 ----- RESID 166 (S): -1.837 -0.127 -0.492 0.720 0.191 ----- RESID 167 (P): ----- 0.140 0.984 -0.560 0.220 ----- RESID 168 (G): 3.975 ----- 0.037 0.529 ----- ----- RESID 169 (I): -2.365 -0.094 -0.067 -0.114 -0.499 ----- RESID 170 (D): 0.070 -0.006 0.464 0.377 0.032 ----- RESID 171 (Y): -1.115 0.022 -0.390 -1.256 -0.383 ----- RESID 172 (V): 1.526 0.050 ----- 0.169 0.431 ----- RESID 173 (Q): 1.902 -0.134 ----- 1.779 0.854 ----- RESID 174 (I): -4.688 0.034 -1.037 1.681 0.910 ----- RESID 175 (G): 3.499 ----- -1.507 -1.591 ----- ----- RESID 176 (F): 1.242 -0.659 2.675 ----- 0.619 ----- RESID 178 (P): ----- ----- -1.561 -1.985 -6.379 ----- RESID 179 (L): 1.877 -0.727 0.398 0.928 -4.625 ----- RESID 180 (L): 8.588 -0.113 ----- 0.949 -1.468 ----- RESID 181 (S): ----- ----- -1.234 0.600 -0.003 ----- RESID 182 (I): -1.708 0.279 -0.669 -0.157 1.484 ----- RESID 183 (V): -8.138 0.568 1.387 -0.747 1.022 ----- RESID 184 (S): 0.992 0.004 -1.299 1.658 0.481 ----- RESID 185 (R): -3.708 -0.049 -0.179 0.203 0.585 ----- RESID 186 (M): -0.292 0.002 1.094 0.384 0.579 ----- RESID 187 (N): 1.841 0.197 -1.821 -2.219 -1.581 ----- RESID 188 (Q): -4.182 -0.266 0.654 0.153 -0.097 ----- RESID 189 (A): 3.067 -0.121 0.977 0.404 -0.356 ----- RESID 190 (T): 2.196 -0.204 -1.869 1.771 -0.133 ----- RESID 191 (V): 1.350 -0.454 -0.627 1.559 1.125 ----- RESID 192 (T): -1.911 -0.586 -1.543 1.298 -0.072 ----- RESID 193 (S): 1.060 -0.430 -3.310 1.821 5.670 ----- RESID 194 (V): -2.897 -0.795 1.279 1.553 -1.411 ----- RESID 195 (L): 1.177 -0.073 1.225 1.547 -0.003 ----- RESID 196 (E): 3.606 0.581 -0.230 0.864 -0.410 ----- RESID 197 (Y): 1.474 0.555 1.869 -1.885 -0.955 ----- RESID 198 (L): -1.033 0.514 0.380 0.150 0.028 ----- RESID 199 (S): 2.858 0.156 0.967 1.515 -0.084 ----- RESID 200 (N): 2.746 0.271 2.417 0.319 -1.379 ----- RESID 201 (W): 5.001 0.198 1.330 2.435 0.003 ----- RESID 202 (F): 3.944 0.381 0.919 -3.638 -1.969 ----- RESID 203 (G): 0.115 ----- -1.146 1.417 ----- ----- RESID 204 (E): -3.427 0.608 0.473 -1.605 2.531 ----- RESID 205 (R): 1.971 0.502 -1.690 -2.508 1.685 ----- RESID 206 (D): -2.553 0.121 -1.333 -0.410 0.510 ----- RESID 207 (F): 7.278 -0.090 -0.123 1.513 3.775 ----- RESID 208 (T): -1.089 1.209 -0.932 -4.551 0.731 ----- RESID 209 (P): ----- -0.232 -1.042 0.206 0.123 ----- RESID 210 (E): -3.417 -0.305 0.832 2.031 -0.757 ----- RESID 211 (L): -2.354 -0.268 -0.452 -0.436 0.068 ----- RESID 212 (G): 0.369 ----- -1.206 1.794 ----- ----- RESID 213 (R): -4.009 -1.377 0.947 0.297 -0.879 ----- RESID 214 (W): -1.877 -0.546 0.212 3.236 -0.152 ----- RESID 215 (L): -2.958 0.266 -0.128 0.408 0.568 ----- RESID 216 (Y): 1.277 -0.271 -1.294 1.019 3.038 ----- RESID 217 (A): -2.379 -0.012 -0.028 0.788 2.779 ----- RESID 218 (L): -2.040 0.114 0.509 0.577 -0.442 ----- RESID 219 (L): -1.937 0.206 1.190 0.561 0.446 ----- RESID 220 (A): 0.756 -0.468 -1.508 0.306 -0.446 ----- RESID 221 (C): -3.939 -0.331 2.275 3.013 2.067 ----- RESID 222 (L): 1.509 -0.065 0.285 0.674 -0.642 ----- RESID 223 (E): 3.156 -0.134 -1.617 1.129 0.486 ----- RESID 224 (K): -0.756 0.177 -0.697 -3.477 2.171 ----- RESID 225 (P): ----- 0.035 -0.916 -0.772 2.088 ----- RESID 226 (L): -1.005 -0.296 1.611 1.492 0.212 ----- RESID 227 (L): 0.197 -0.062 -0.111 0.559 -1.786 ----- RESID 228 (P): ----- 0.144 0.968 0.514 0.291 ----- RESID 229 (E): -0.193 -0.013 -0.018 0.398 -0.006 ----- RESID 230 (A): -2.720 -0.050 -1.370 -0.239 0.847 ----- RESID 231 (H): 0.316 -0.221 -1.408 0.332 0.427 ----- RESID 232 (S): -4.675 -0.063 0.737 -0.800 -0.687 ----- RESID 233 (L): 0.426 0.134 1.512 0.198 0.809 ----- RESID 234 (I): -1.929 0.620 0.102 1.393 -0.123 ----- RESID 235 (R): 2.235 -0.074 -0.385 0.614 ----- ----- RESID 236 (Q): 2.158 -0.016 -0.051 -0.002 -0.221 ----- RESID 237 (L): 5.165 0.129 -0.003 0.480 1.302 ----- RESID 238 (A): -0.568 0.067 0.201 0.910 -0.019 ----- RESID 239 (R): 1.581 -0.055 0.339 1.463 -0.212 ----- RESID 240 (R): 2.528 ----- 0.369 -1.170 ----- ----- RESID 241 (C): -1.717 0.119 0.097 1.533 -0.032 ----- RESID 242 (S): 0.469 -0.133 ----- -0.077 0.084 ----- RESID 243 (E): 0.955 -0.071 0.614 0.448 0.667 ----- RESID 244 (V): -0.790 0.220 0.325 -0.755 0.587 ----- RESID 245 (R): 2.533 -0.269 -0.118 0.273 0.580 ----- RESID 246 (L): -0.863 0.088 -0.147 0.619 0.274 ----- RESID 247 (L): -0.105 0.183 0.085 -1.006 -0.218 ----- RESID 248 (V): -0.779 0.251 -0.388 -1.117 -0.165 ----- RESID 249 (D): -0.598 -0.032 -0.015 -0.692 0.796 ----- RESID 250 (S): -0.328 0.059 -0.603 0.659 0.979 ----- RESID 251 (K): -4.483 -0.091 -1.375 -0.930 -0.240 ----- RESID 252 (D): 0.395 0.139 -1.509 -0.113 0.557 ----- RESID 253 (D): 2.187 0.258 ----- -1.435 2.553 ----- RESID 254 (E): 9.298 ----- ----- 1.680 -0.606 ----- RESID 255 (R): -0.614 -0.321 -0.488 0.610 ----- ----- RESID 256 (V): -5.500 -0.310 ----- 0.905 0.204 ----- RESID 257 (P): ----- -0.510 -0.794 -0.418 1.029 ----- RESID 258 (A): -3.447 -0.194 -1.245 0.067 2.834 ----- RESID 259 (L): -1.702 -0.188 -0.300 -0.479 -0.260 ----- RESID 260 (N): -1.724 -0.275 0.909 -0.095 -1.020 ----- RESID 261 (L): 1.530 0.059 -2.278 -2.936 -1.163 ----- RESID 262 (L): -1.608 -0.117 -0.007 1.050 0.654 ----- RESID 263 (I): -0.311 -0.335 0.267 3.183 3.131 ----- RESID 264 (C): 1.234 0.292 -1.330 -1.381 -0.540 ----- RESID 265 (L): -1.728 -0.028 1.523 0.476 -1.118 ----- RESID 266 (V): 0.210 0.243 ----- 1.375 0.839 ----- RESID 267 (S): -2.530 -0.087 -1.240 -1.333 0.690 ----- RESID 268 (R): -2.981 0.420 -0.792 -2.245 0.619 ----- RESID 269 (Y): -0.316 0.041 -0.687 0.911 -0.188 ----- RESID 270 (F): -1.154 -0.101 0.155 -0.863 -1.812 ----- RESID 271 (D): -5.920 -0.108 -0.256 0.876 -0.326 ----- RESID 272 (Q): -0.256 0.324 0.067 -3.129 -1.641 ----- RESID 273 (R): 0.603 -0.347 0.381 2.215 0.420 ----- RESID 274 (D): -0.725 -0.163 -1.006 -1.149 -1.624 ----- RESID 275 (L): -0.125 -0.022 0.031 0.391 -1.861 ----- RESID 276 (A): 0.114 0.138 0.781 -0.354 0.240 ----- RESID 277 (D): -0.366 0.380 -1.159 -2.455 0.121 ----- RESID 278 (E): 6.728 0.402 -0.907 -1.022 1.466 ----- RESID 279 (P): ----- 0.243 -0.006 -1.833 0.187 ----- RESID 280 (S): 5.436 -0.308 -0.465 0.087 0.770 ----- RESID 281 (L): 5.976 0.439 -0.401 -2.508 2.486 ----- RESID 282 (E): 2.546 0.139 -1.870 -1.619 0.760 ----- DATA CS_STAT_INFO N RMS: 2.932 ppm Count: 173 Average Difference: -0.263 +/- 2.929 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 181 Average Difference: 0.011 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.038 ppm Count: 177 Average Difference: 0.035 +/- 1.040 ppm DATA CS_STAT_INFO CA RMS: 1.343 ppm Count: 184 Average Difference: -0.032 +/- 1.346 ppm DATA CS_STAT_INFO CB RMS: 1.286 ppm Count: 174 Average Difference: -0.175 +/- 1.278 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 96 (Y): HA 4.500 4.500 4.750 -0.250 RESID 96 (Y): C 175.185 175.185 177.023 -1.838 RESID 96 (Y): CA 57.577 57.577 58.032 -0.455 RESID 96 (Y): CB 38.975 38.975 38.426 0.549 RESID 97 (S): N 117.165 117.165 119.685 -2.520 RESID 97 (S): HA 4.445 4.445 4.415 0.030 RESID 97 (S): C 172.747 172.747 174.016 -1.269 RESID 97 (S): CA 56.428 56.428 61.209 -4.781 RESID 97 (S): CB 63.554 63.554 60.967 2.587 RESID 98 (P): HA 4.608 4.608 4.672 -0.064 RESID 98 (P): C 177.281 177.281 175.927 1.354 RESID 98 (P): CA 62.243 62.243 62.485 -0.242 RESID 98 (P): CB 32.637 32.637 31.174 1.463 RESID 99 (T): N 113.440 113.440 114.714 -1.274 RESID 99 (T): HA 4.243 4.243 3.986 0.257 RESID 99 (T): C 175.850 175.850 175.950 -0.100 RESID 99 (T): CA 61.853 61.853 62.560 -0.707 RESID 99 (T): CB 70.651 70.651 68.856 1.795 RESID 100 (L): N 122.812 122.812 123.136 -0.324 RESID 100 (L): HA 4.096 4.096 4.127 -0.031 RESID 100 (L): C 179.152 179.152 178.256 0.896 RESID 100 (L): CA 58.127 58.127 57.569 0.558 RESID 100 (L): CB 41.270 41.270 41.326 -0.056 RESID 101 (Q): N 117.908 117.908 118.975 -1.067 RESID 101 (Q): HA 4.126 4.126 4.032 0.094 RESID 101 (Q): C 178.219 178.219 178.477 -0.258 RESID 101 (Q): CA 59.803 59.803 58.492 1.311 RESID 101 (Q): CB 28.137 28.137 27.820 0.317 RESID 102 (W): N 121.784 121.784 122.138 -0.354 RESID 102 (W): HA 4.155 4.155 4.549 -0.394 RESID 102 (W): C 178.685 178.685 178.509 0.176 RESID 102 (W): CA 62.579 62.579 60.920 1.659 RESID 102 (W): CB 29.029 29.029 29.650 -0.621 RESID 103 (Q): N 117.024 117.024 116.661 0.363 RESID 103 (Q): HA 3.980 3.980 3.944 0.036 RESID 103 (Q): C 178.050 178.050 178.958 -0.908 RESID 103 (Q): CA 60.048 60.048 58.844 1.204 RESID 103 (Q): CB 27.808 27.808 28.327 -0.519 RESID 104 (Q): N 117.440 117.440 120.129 -2.689 RESID 104 (Q): HA 3.918 3.918 3.978 -0.060 RESID 104 (Q): C 179.675 179.675 178.249 1.426 RESID 104 (Q): CA 59.003 59.003 58.851 0.152 RESID 104 (Q): CB 28.017 28.017 28.494 -0.477 RESID 105 (Q): N 120.643 120.643 118.040 2.603 RESID 105 (Q): HA 4.048 4.048 3.757 0.291 RESID 105 (Q): C 178.973 178.973 178.388 0.585 RESID 105 (Q): CA 58.756 58.756 58.865 -0.109 RESID 105 (Q): CB 27.881 27.881 27.989 -0.108 RESID 106 (Q): N 117.528 117.528 118.699 -1.171 RESID 106 (Q): HA 3.899 3.899 4.037 -0.138 RESID 106 (Q): C 180.383 180.383 178.330 2.053 RESID 106 (Q): CA 57.248 57.248 58.415 -1.167 RESID 106 (Q): CB 25.974 25.974 28.198 -2.224 RESID 107 (V): N 122.091 122.091 120.225 1.866 RESID 107 (V): HA 3.510 3.510 3.689 -0.179 RESID 107 (V): C 177.335 177.335 177.511 -0.176 RESID 107 (V): CA 67.461 67.461 65.630 1.831 RESID 107 (V): CB 31.668 31.668 31.578 0.090 RESID 108 (A): N 123.158 123.158 121.350 1.808 RESID 108 (A): HA 4.214 4.214 3.906 0.308 RESID 108 (A): C 181.095 181.095 179.644 1.451 RESID 108 (A): CA 55.399 55.399 55.417 -0.018 RESID 108 (A): CB 17.894 17.894 18.125 -0.231 RESID 109 (Q): N 117.356 117.356 117.854 -0.498 RESID 109 (Q): HA 4.130 4.130 4.087 0.043 RESID 109 (Q): C 178.527 178.527 177.774 0.753 RESID 109 (Q): CA 58.554 58.554 58.594 -0.040 RESID 109 (Q): CB 28.292 28.292 28.505 -0.213 RESID 110 (F): N 121.228 121.228 120.055 1.173 RESID 110 (F): HA 4.414 4.414 4.140 0.274 RESID 110 (F): C 177.032 177.032 177.413 -0.381 RESID 110 (F): CA 60.296 60.296 61.105 -0.809 RESID 110 (F): CB 39.876 39.876 38.958 0.918 RESID 111 (S): N 113.322 113.322 113.492 -0.170 RESID 111 (S): HA 3.831 3.831 4.079 -0.248 RESID 111 (S): C 177.382 177.382 176.854 0.528 RESID 111 (S): CA 62.141 62.141 61.597 0.544 RESID 111 (S): CB 62.815 62.815 63.094 -0.279 RESID 112 (T): N 118.330 118.330 119.058 -0.728 RESID 112 (T): HA 3.919 3.919 3.988 -0.069 RESID 112 (T): C 176.028 176.028 176.478 -0.450 RESID 112 (T): CA 66.668 66.668 66.703 -0.035 RESID 112 (T): CB 68.590 68.590 68.809 -0.219 RESID 113 (V): N 124.537 124.537 120.441 4.096 RESID 113 (V): HA 3.634 3.634 3.529 0.105 RESID 113 (V): C 178.449 178.449 177.583 0.866 RESID 113 (V): CA 67.193 67.193 66.324 0.869 RESID 113 (V): CB 31.856 31.856 30.940 0.916 RESID 114 (R): N 118.481 118.481 118.312 0.169 RESID 114 (R): HA 3.533 3.533 3.805 -0.272 RESID 114 (R): C 179.350 179.350 178.839 0.511 RESID 114 (R): CA 60.002 60.002 59.616 0.386 RESID 114 (R): CB 30.391 30.391 29.634 0.757 RESID 115 (Q): N 119.179 119.179 117.939 1.240 RESID 115 (Q): HA 4.089 4.089 4.057 0.032 RESID 115 (Q): C 178.700 178.700 178.334 0.366 RESID 115 (Q): CA 58.828 58.828 58.447 0.381 RESID 115 (Q): CB 28.230 28.230 28.335 -0.105 RESID 116 (N): N 120.054 120.054 118.749 1.305 RESID 116 (N): HA 4.334 4.334 4.544 -0.210 RESID 116 (N): C 178.100 178.100 177.673 0.427 RESID 116 (N): CA 56.052 56.052 55.983 0.070 RESID 116 (N): CB 37.526 37.526 37.900 -0.374 RESID 117 (V): N 122.251 122.251 118.213 4.038 RESID 117 (V): HA 3.699 3.699 3.820 -0.121 RESID 117 (V): C 178.103 178.103 177.426 0.677 RESID 117 (V): CA 66.907 66.907 66.235 0.672 RESID 117 (V): CB 31.575 31.575 31.386 0.189 RESID 118 (N): N 116.050 116.050 117.741 -1.691 RESID 118 (N): HA 4.434 4.434 4.563 -0.129 RESID 118 (N): C 178.086 178.086 177.400 0.686 RESID 118 (N): CA 56.501 56.501 55.984 0.517 RESID 118 (N): CB 38.954 38.954 38.482 0.472 RESID 119 (K): N 119.425 119.425 119.616 -0.191 RESID 119 (K): HA 4.043 4.043 4.135 -0.092 RESID 119 (K): C 178.586 178.586 179.292 -0.706 RESID 119 (K): CA 59.138 59.138 59.095 0.043 RESID 119 (K): CB 32.884 32.884 32.591 0.293 RESID 120 (H): N 114.200 114.200 117.912 -3.712 RESID 120 (H): HA 5.122 5.122 4.697 0.425 RESID 120 (H): C 175.955 175.955 177.500 -1.545 RESID 120 (H): CA 56.461 56.461 58.936 -2.475 RESID 120 (H): CB 31.124 31.124 29.594 1.530 RESID 121 (R): N 122.648 122.648 121.162 1.486 RESID 121 (R): HA 4.262 4.262 4.087 0.175 RESID 121 (R): C 177.934 177.934 178.354 -0.420 RESID 121 (R): CA 61.263 61.263 60.130 1.133 RESID 121 (R): CB 30.398 30.398 30.058 0.341 RESID 122 (S): N 112.283 112.283 113.309 -1.026 RESID 122 (S): HA 4.101 4.101 4.252 -0.151 RESID 122 (S): C 176.528 176.528 176.225 0.303 RESID 122 (S): CA 61.974 61.974 61.271 0.703 RESID 122 (S): CB 62.389 62.389 63.060 -0.671 RESID 123 (H): N 121.322 121.322 120.591 0.731 RESID 123 (H): HA 4.086 4.086 4.235 -0.149 RESID 123 (H): C 177.890 177.890 177.581 0.309 RESID 123 (H): CA 59.262 59.262 58.886 0.376 RESID 123 (H): CB 29.235 29.235 29.435 -0.200 RESID 124 (W): N 120.217 120.217 119.622 0.595 RESID 124 (W): HA 4.188 4.188 3.846 0.342 RESID 124 (W): C 178.275 178.275 178.579 -0.304 RESID 124 (W): CA 60.368 60.368 58.755 1.613 RESID 124 (W): CB 29.688 29.688 29.134 0.554 RESID 125 (K): N 117.737 117.737 117.693 0.044 RESID 125 (K): HA 4.085 4.085 4.076 0.009 RESID 125 (K): C 176.317 176.317 177.288 -0.971 RESID 125 (K): CA 58.549 58.549 58.496 0.053 RESID 125 (K): CB 32.244 32.244 32.357 -0.113 RESID 126 (S): N 111.437 111.437 112.898 -1.461 RESID 126 (S): HA 4.404 4.404 4.549 -0.145 RESID 126 (S): C 174.663 174.663 174.566 0.097 RESID 126 (S): CA 58.816 58.816 58.109 0.707 RESID 126 (S): CB 64.064 64.064 63.437 0.627 RESID 127 (Q): N 121.065 121.065 120.860 0.205 RESID 127 (Q): HA 4.143 4.143 4.591 -0.448 RESID 127 (Q): C 175.675 175.675 175.770 -0.095 RESID 127 (Q): CA 54.598 54.598 54.893 -0.295 RESID 127 (Q): CB 29.016 29.016 30.615 -1.599 RESID 128 (Q): N 122.790 122.790 120.431 2.359 RESID 128 (Q): HA 4.168 4.168 4.333 -0.165 RESID 128 (Q): C 176.252 176.252 177.529 -1.277 RESID 128 (Q): CA 56.279 56.279 55.996 0.283 RESID 128 (Q): CB 29.123 29.123 28.736 0.387 RESID 129 (L): N 125.901 125.901 114.247 11.654 RESID 129 (L): HA 4.393 4.393 4.027 0.366 RESID 129 (L): C 177.327 177.327 177.567 -0.240 RESID 129 (L): CA 54.367 54.367 56.638 -2.271 RESID 129 (L): CB 43.272 43.272 40.974 2.298 RESID 130 (D): N 123.337 123.337 120.346 2.991 RESID 130 (D): HA 4.527 4.527 4.278 0.249 RESID 130 (D): C 177.425 177.425 178.069 -0.644 RESID 130 (D): CA 55.088 55.088 56.647 -1.559 RESID 130 (D): CB 41.968 41.968 40.444 1.524 RESID 131 (S): N 117.891 117.891 113.523 4.368 RESID 131 (S): HA 4.202 4.202 4.057 0.145 RESID 131 (S): C 174.632 174.632 173.988 0.644 RESID 131 (S): CA 60.465 60.465 61.105 -0.640 RESID 131 (S): CB 63.170 63.170 63.493 -0.323 RESID 132 (N): N 118.046 118.046 112.504 5.542 RESID 132 (N): HA 4.672 4.672 4.597 0.075 RESID 132 (N): C 174.753 174.753 175.260 -0.507 RESID 132 (N): CA 53.673 53.673 52.859 0.814 RESID 132 (N): CB 38.334 38.334 40.025 -1.691 RESID 133 (V): N 121.404 121.404 117.877 3.527 RESID 133 (V): HA 3.787 3.787 3.608 0.179 RESID 133 (V): C 174.893 174.893 174.460 0.433 RESID 133 (V): CA 62.549 62.549 64.236 -1.687 RESID 133 (V): CB 31.879 31.879 30.742 1.137 RESID 134 (T): N 123.751 123.751 117.359 6.392 RESID 134 (T): HA 4.231 4.231 4.477 -0.246 RESID 134 (T): C 173.798 173.798 173.459 0.339 RESID 134 (T): CA 60.795 60.795 61.871 -1.076 RESID 134 (T): CB 69.548 69.548 69.334 0.214 RESID 135 (M): N 126.730 126.730 124.066 2.664 RESID 135 (M): HA 3.330 3.330 4.024 -0.694 RESID 135 (M): C 172.995 172.995 173.033 -0.038 RESID 135 (M): CA 53.714 53.714 51.558 2.156 RESID 135 (M): CB 32.175 32.175 33.814 -1.639 RESID 136 (P): HA 4.071 4.071 4.105 -0.034 RESID 136 (P): C 175.496 175.496 176.075 -0.579 RESID 136 (P): CA 61.536 61.536 63.044 -1.508 RESID 136 (P): CB 30.477 30.477 31.493 -1.016 RESID 137 (K): N 120.647 120.647 125.381 -4.734 RESID 137 (K): HA 4.252 4.252 4.122 0.130 RESID 137 (K): C 179.964 179.964 178.581 1.383 RESID 137 (K): CA 56.651 56.651 57.501 -0.850 RESID 137 (K): CB 32.293 32.293 32.768 -0.475 RESID 138 (S): N 118.929 118.929 116.494 2.435 RESID 138 (S): HA 4.170 4.170 4.199 -0.029 RESID 138 (S): C 175.171 175.171 175.567 -0.396 RESID 138 (S): CA 63.324 63.324 61.223 2.101 RESID 138 (S): CB 62.860 62.860 62.867 -0.007 RESID 139 (E): N 117.137 117.137 117.277 -0.140 RESID 139 (E): HA 4.372 4.372 4.242 0.130 RESID 139 (E): C 175.738 175.738 176.626 -0.888 RESID 139 (E): CA 57.543 57.543 57.280 0.263 RESID 139 (E): CB 28.801 28.801 29.194 -0.393 RESID 140 (D): N 121.275 121.275 120.841 0.434 RESID 140 (D): HA 4.626 4.626 4.869 -0.243 RESID 140 (D): C 173.775 173.775 176.348 -2.573 RESID 140 (D): CA 52.445 52.445 53.356 -0.911 RESID 140 (D): CB 39.864 39.864 41.194 -1.330 RESID 141 (E): N 127.790 127.790 121.569 6.221 RESID 141 (E): HA 2.317 2.317 3.754 -1.437 RESID 141 (E): C 177.695 177.695 178.306 -0.611 RESID 141 (E): CA 59.241 59.241 59.426 -0.185 RESID 141 (E): CB 29.779 29.779 28.939 0.840 RESID 142 (E): N 116.405 116.405 120.773 -4.368 RESID 142 (E): HA 3.921 3.921 3.952 -0.031 RESID 142 (E): C 179.454 179.454 178.769 0.685 RESID 142 (E): CA 58.891 58.891 58.483 0.408 RESID 142 (E): CB 29.018 29.018 28.715 0.303 RESID 143 (G): N 108.715 108.715 107.170 1.545 RESID 143 (G): C 177.624 177.624 175.789 1.835 RESID 143 (G): CA 47.291 47.291 46.399 0.892 RESID 144 (W): N 123.257 123.257 123.054 0.203 RESID 144 (W): HA 4.178 4.178 4.416 -0.238 RESID 144 (W): C 178.411 178.411 178.726 -0.315 RESID 144 (W): CA 61.970 61.970 60.180 1.790 RESID 144 (W): CB 30.110 30.110 28.993 1.117 RESID 145 (K): N 119.430 119.430 119.032 0.398 RESID 145 (K): HA 3.467 3.467 3.990 -0.523 RESID 145 (K): C 177.648 177.648 178.669 -1.021 RESID 145 (K): CA 61.396 61.396 59.435 1.961 RESID 145 (K): CB 32.320 32.320 31.849 0.470 RESID 146 (K): N 116.685 116.685 119.032 -2.347 RESID 146 (K): HA 3.753 3.753 4.058 -0.305 RESID 146 (K): C 179.491 179.491 178.545 0.946 RESID 146 (K): CA 59.467 59.467 58.607 0.860 RESID 146 (K): CB 32.554 32.554 31.667 0.887 RESID 147 (F): N 122.791 122.791 119.685 3.106 RESID 147 (F): HA 4.148 4.148 4.277 -0.129 RESID 147 (F): C 175.416 175.416 177.074 -1.658 RESID 147 (F): CA 61.782 61.782 60.942 0.840 RESID 147 (F): CB 40.396 40.396 39.555 0.841 RESID 148 (C): N 113.276 113.276 116.797 -3.521 RESID 148 (C): HA 4.021 4.021 4.343 -0.322 RESID 148 (C): C 175.146 175.146 176.097 -0.951 RESID 148 (C): CA 62.265 62.265 61.290 0.975 RESID 148 (C): CB 27.880 27.880 28.233 -0.353 RESID 149 (L): N 112.756 112.756 118.257 -5.501 RESID 149 (L): HA 4.218 4.218 4.279 -0.061 RESID 149 (L): C 177.534 177.534 176.638 0.896 RESID 149 (L): CA 54.252 54.252 54.095 0.157 RESID 149 (L): CB 41.974 41.974 41.712 0.262 RESID 150 (G): N 107.092 107.092 107.572 -0.480 RESID 150 (G): C 173.375 173.375 175.057 -1.682 RESID 150 (G): CA 44.666 44.666 45.300 -0.634 RESID 151 (E): N 118.364 118.364 122.698 -4.334 RESID 152 (K): HA 4.106 4.106 3.983 0.123 RESID 152 (K): C 178.231 178.231 177.523 0.708 RESID 152 (K): CA 58.885 58.885 58.791 0.094 RESID 152 (K): CB 32.213 32.213 31.469 0.744 RESID 153 (L): N 119.657 119.657 114.854 4.803 RESID 153 (L): HA 4.385 4.385 4.197 0.188 RESID 153 (L): C 178.463 178.463 178.832 -0.369 RESID 153 (L): CA 56.188 56.188 57.062 -0.874 RESID 153 (L): CB 42.157 42.157 41.523 0.634 RESID 154 (C): N 116.158 116.158 118.556 -2.398 RESID 154 (C): HA 4.548 4.548 4.391 0.157 RESID 154 (C): C 174.526 174.526 176.183 -1.657 RESID 154 (C): CA 60.472 60.472 58.768 1.704 RESID 154 (C): CB 27.945 27.945 27.155 0.790 RESID 155 (A): N 124.147 124.147 122.174 1.973 RESID 155 (A): HA 4.380 4.380 4.217 0.163 RESID 155 (A): C 177.391 177.391 176.570 0.821 RESID 155 (A): CA 52.727 52.727 53.577 -0.850 RESID 155 (A): CB 19.354 19.354 18.488 0.866 RESID 156 (D): N 119.603 119.603 117.306 2.297 RESID 156 (D): HA 4.608 4.608 4.601 0.007 RESID 156 (D): C 176.796 176.796 177.318 -0.522 RESID 156 (D): CA 54.630 54.630 54.141 0.489 RESID 156 (D): CB 41.169 41.169 41.700 -0.532 RESID 157 (G): N 109.205 109.205 111.685 -2.480 RESID 157 (G): C 173.865 173.865 173.470 0.395 RESID 157 (G): CA 45.414 45.414 45.275 0.139 RESID 158 (A): N 123.588 123.588 123.863 -0.275 RESID 158 (A): HA 4.371 4.371 4.565 -0.194 RESID 158 (A): C 177.642 177.642 177.957 -0.315 RESID 158 (A): CA 52.464 52.464 52.446 0.018 RESID 158 (A): CB 19.364 19.364 19.620 -0.256 RESID 159 (V): N 118.925 118.925 122.071 -3.146 RESID 159 (V): HA 4.172 4.172 3.655 0.517 RESID 159 (V): C 176.331 176.331 176.583 -0.252 RESID 159 (V): CA 62.091 62.091 64.352 -2.261 RESID 159 (V): CB 32.935 32.935 31.689 1.246 RESID 160 (G): N 112.655 112.655 105.635 7.020 RESID 160 (G): C 171.620 171.620 173.023 -1.403 RESID 160 (G): CA 44.473 44.473 45.109 -0.636 RESID 161 (P): HA 4.422 4.422 4.515 -0.093 RESID 161 (P): C 176.808 176.808 176.381 0.427 RESID 161 (P): CA 63.101 63.101 63.543 -0.442 RESID 161 (P): CB 32.203 32.203 32.526 -0.323 RESID 162 (A): N 124.348 124.348 119.943 4.405 RESID 162 (A): HA 4.380 4.380 4.386 -0.006 RESID 162 (A): C 178.026 178.026 175.755 2.271 RESID 162 (A): CA 52.450 52.450 51.518 0.932 RESID 162 (A): CB 19.240 19.240 19.590 -0.350 RESID 163 (T): N 113.128 113.128 113.657 -0.529 RESID 163 (T): HA 4.328 4.328 4.524 -0.196 RESID 163 (T): C 174.355 174.355 174.325 0.030 RESID 163 (T): CA 61.670 61.670 60.716 0.954 RESID 163 (T): CB 69.971 69.971 69.997 -0.026 RESID 164 (N): N 120.319 120.319 117.528 2.791 RESID 164 (N): HA 4.697 4.697 4.779 -0.082 RESID 164 (N): C 174.988 174.988 174.894 0.094 RESID 164 (N): CA 53.427 53.427 53.925 -0.498 RESID 164 (N): CB 38.927 38.927 39.007 -0.080 RESID 165 (E): N 120.868 120.868 120.241 0.627 RESID 165 (E): HA 4.289 4.289 4.435 -0.146 RESID 165 (E): C 176.177 176.177 176.066 0.111 RESID 165 (E): CA 56.577 56.577 56.839 -0.262 RESID 165 (E): CB 30.417 30.417 29.803 0.614 RESID 166 (S): N 117.833 117.833 114.065 3.768 RESID 166 (S): HA 4.740 4.740 4.648 0.092 RESID 166 (S): C 172.694 172.694 172.924 -0.230 RESID 166 (S): CA 56.198 56.198 57.780 -1.582 RESID 166 (S): CB 63.407 63.407 63.203 0.205 RESID 167 (P): HA 4.429 4.429 4.308 0.121 RESID 167 (P): C 177.265 177.265 176.739 0.526 RESID 167 (P): CA 63.422 63.422 64.288 -0.866 RESID 167 (P): CB 32.082 32.082 31.920 0.162 RESID 168 (G): N 108.837 108.837 105.340 3.497 RESID 168 (G): C 173.590 173.590 173.260 0.330 RESID 168 (G): CA 45.059 45.059 45.230 -0.171 RESID 169 (I): N 119.691 119.691 120.357 -0.666 RESID 169 (I): HA 4.001 4.001 4.425 -0.424 RESID 169 (I): C 175.275 175.275 174.156 1.119 RESID 169 (I): CA 60.878 60.878 59.849 1.029 RESID 169 (I): CB 38.625 38.625 41.578 -2.953 RESID 170 (D): N 124.583 124.583 123.804 0.779 RESID 170 (D): HA 4.552 4.552 5.028 -0.476 RESID 170 (D): C 176.515 176.515 176.297 0.218 RESID 170 (D): CA 53.250 53.250 52.843 0.407 RESID 170 (D): CB 40.985 40.985 41.576 -0.591 RESID 171 (Y): N 122.414 122.414 123.679 -1.265 RESID 171 (Y): HA 4.135 4.135 4.066 0.069 RESID 171 (Y): C 177.214 177.214 177.189 0.025 RESID 171 (Y): CA 58.577 58.577 60.033 -1.456 RESID 171 (Y): CB 36.911 36.911 37.712 -0.801 RESID 172 (V): N 120.335 120.335 118.974 1.361 RESID 172 (V): HA 3.829 3.829 3.712 0.117 RESID 172 (V): CA 64.861 64.861 65.930 -1.069 RESID 172 (V): CB 31.768 31.768 31.783 -0.015 RESID 173 (Q): N 118.304 118.304 116.098 2.206 RESID 173 (Q): HA 4.200 4.200 4.353 -0.153 RESID 173 (Q): CA 57.939 57.939 57.861 0.078 RESID 173 (Q): CB 29.689 29.689 28.223 1.466 RESID 174 (I): N 114.015 114.015 117.433 -3.418 RESID 174 (I): HA 4.394 4.394 4.330 0.064 RESID 174 (I): C 175.688 175.688 176.404 -0.716 RESID 174 (I): CA 61.928 61.928 60.311 1.617 RESID 174 (I): CB 39.316 39.316 39.237 0.079 RESID 175 (G): N 112.321 112.321 109.502 2.819 RESID 175 (G): C 172.615 172.615 173.140 -0.525 RESID 175 (G): CA 44.282 44.282 44.341 -0.059 RESID 176 (F): N 122.188 122.188 124.287 -2.099 RESID 176 (F): HA 4.188 4.188 4.656 -0.468 RESID 176 (F): C 176.978 176.978 174.931 2.047 RESID 176 (F): CB 38.848 38.848 38.012 0.836 RESID 178 (P): C 174.133 174.133 175.701 -1.568 RESID 178 (P): CA 61.575 61.575 63.431 -1.856 RESID 178 (P): CB 25.894 25.894 32.111 -6.217 RESID 179 (L): N 123.609 123.609 121.071 2.538 RESID 179 (L): HA 3.950 3.950 4.660 -0.710 RESID 179 (L): C 178.367 178.367 177.727 0.640 RESID 179 (L): CA 54.063 54.063 53.296 0.767 RESID 179 (L): CB 40.990 40.990 45.324 -4.333 RESID 180 (L): N 128.572 128.572 118.878 9.694 RESID 180 (L): HA 3.828 3.828 3.968 -0.140 RESID 180 (L): CA 58.807 58.807 58.008 0.799 RESID 180 (L): CB 40.276 40.276 41.531 -1.255 RESID 181 (S): C 174.642 174.642 175.953 -1.311 RESID 181 (S): CA 60.987 60.987 60.729 0.258 RESID 181 (S): CB 61.741 61.741 61.457 0.284 RESID 182 (I): N 119.605 119.605 122.885 -3.280 RESID 182 (I): HA 4.149 4.149 3.770 0.379 RESID 182 (I): C 177.877 177.877 178.214 -0.337 RESID 182 (I): CA 64.361 64.361 64.195 0.166 RESID 182 (I): CB 39.646 39.646 38.016 1.630 RESID 183 (V): N 110.797 110.797 118.783 -7.986 RESID 183 (V): HA 4.243 4.243 3.725 0.518 RESID 183 (V): C 179.893 179.893 177.272 2.621 RESID 183 (V): CA 65.075 65.075 65.541 -0.466 RESID 183 (V): CB 30.986 30.986 30.661 0.325 RESID 184 (S): N 115.563 115.563 113.742 1.821 RESID 184 (S): HA 4.174 4.174 4.183 -0.009 RESID 184 (S): C 173.984 173.984 175.701 -1.717 RESID 184 (S): CA 62.253 62.253 60.514 1.739 RESID 184 (S): CB 63.338 63.338 63.294 0.044 RESID 185 (R): N 116.202 116.202 118.785 -2.583 RESID 185 (R): HA 4.243 4.243 4.326 -0.083 RESID 185 (R): C 176.021 176.021 176.959 -0.938 RESID 185 (R): CA 56.203 56.203 56.435 -0.232 RESID 185 (R): CB 31.515 31.515 30.347 1.168 RESID 186 (M): N 119.479 119.479 120.965 -1.486 RESID 186 (M): HA 4.416 4.416 4.406 0.010 RESID 186 (M): C 175.734 175.734 175.763 -0.029 RESID 186 (M): CA 55.830 55.830 56.031 -0.201 RESID 186 (M): CB 34.738 34.738 33.112 1.626 RESID 187 (N): N 123.186 123.186 121.626 1.560 RESID 187 (N): HA 4.750 4.750 4.700 0.050 RESID 187 (N): C 175.022 175.022 176.375 -1.353 RESID 187 (N): CA 51.625 51.625 53.413 -1.788 RESID 187 (N): CB 37.533 37.533 39.861 -2.328 RESID 188 (Q): N 117.929 117.929 124.773 -6.844 RESID 188 (Q): HA 3.893 3.893 4.035 -0.142 RESID 188 (Q): C 178.714 178.714 177.706 1.008 RESID 188 (Q): CA 59.063 59.063 59.233 -0.170 RESID 188 (Q): CB 28.347 28.347 28.855 -0.508 RESID 189 (A): N 123.962 123.962 121.395 2.567 RESID 189 (A): HA 4.044 4.044 4.159 -0.115 RESID 189 (A): C 180.198 180.198 179.053 1.145 RESID 189 (A): CA 55.111 55.111 55.388 -0.277 RESID 189 (A): CB 17.659 17.659 18.010 -0.351 RESID 190 (T): N 117.279 117.279 116.330 0.949 RESID 190 (T): HA 3.710 3.710 3.919 -0.209 RESID 190 (T): C 174.750 174.750 176.764 -2.014 RESID 190 (T): CA 67.393 67.393 66.089 1.304 RESID 190 (T): CB 68.105 68.105 68.465 -0.360 RESID 191 (V): N 122.239 122.239 121.035 1.204 RESID 191 (V): HA 3.186 3.186 3.676 -0.490 RESID 191 (V): C 176.882 176.882 177.422 -0.540 RESID 191 (V): CA 67.527 67.527 66.174 1.353 RESID 191 (V): CB 32.123 32.123 31.719 0.404 RESID 192 (T): N 111.894 111.894 114.253 -2.359 RESID 192 (T): HA 3.459 3.459 3.973 -0.514 RESID 192 (T): C 175.666 175.666 176.152 -0.486 RESID 192 (T): CA 67.533 67.533 66.669 0.864 RESID 192 (T): CB 68.248 68.248 68.714 -0.466 RESID 193 (S): N 118.686 118.686 117.565 1.121 RESID 193 (S): HA 3.713 3.713 4.221 -0.508 RESID 193 (S): C 173.226 173.226 176.495 -3.269 RESID 193 (S): CA 62.746 62.746 61.386 1.360 RESID 193 (S): CB 68.162 68.162 62.733 5.429 RESID 194 (V): N 120.000 120.000 123.400 -3.400 RESID 194 (V): HA 2.900 2.900 3.355 -0.455 RESID 194 (V): C 177.845 177.845 176.926 0.919 RESID 194 (V): CA 66.958 66.958 65.185 1.773 RESID 194 (V): CB 30.114 30.114 31.136 -1.022 RESID 195 (L): N 120.329 120.329 117.851 2.478 RESID 195 (L): HA 3.821 3.821 3.865 -0.044 RESID 195 (L): C 178.974 178.974 177.926 1.048 RESID 195 (L): CA 58.551 58.551 57.177 1.374 RESID 195 (L): CB 41.636 41.636 41.740 -0.104 RESID 196 (E): N 122.806 122.806 119.245 3.561 RESID 196 (E): HA 4.399 4.399 3.811 0.588 RESID 196 (E): C 178.134 178.134 178.930 -0.796 RESID 196 (E): CA 59.992 59.992 59.319 0.673 RESID 196 (E): CB 28.155 28.155 29.140 -0.985 RESID 197 (Y): N 120.410 120.410 118.390 2.020 RESID 197 (Y): HA 4.657 4.657 4.067 0.590 RESID 197 (Y): C 179.872 179.872 178.053 1.819 RESID 197 (Y): CA 57.821 57.821 59.376 -1.555 RESID 197 (Y): CB 36.786 36.786 37.064 -0.278 RESID 198 (L): N 117.434 117.434 117.852 -0.418 RESID 198 (L): HA 4.226 4.226 3.832 0.394 RESID 198 (L): C 179.537 179.537 178.987 0.550 RESID 198 (L): CA 57.633 57.633 57.722 -0.089 RESID 198 (L): CB 40.866 40.866 40.267 0.599 RESID 199 (S): N 117.148 117.148 114.364 2.784 RESID 199 (S): HA 4.345 4.345 3.826 0.519 RESID 199 (S): C 177.663 177.663 175.564 2.099 RESID 199 (S): CA 62.939 62.939 61.089 1.851 RESID 199 (S): CB 62.782 62.782 62.470 0.312 RESID 200 (N): N 122.493 122.493 119.043 3.450 RESID 200 (N): HA 4.533 4.533 4.236 0.297 RESID 200 (N): C 178.804 178.804 176.666 2.138 RESID 200 (N): CA 55.638 55.638 55.057 0.581 RESID 200 (N): CB 36.952 36.952 38.424 -1.472 RESID 201 (W): N 122.614 122.614 117.964 4.650 RESID 201 (W): HA 4.282 4.282 4.481 -0.199 RESID 201 (W): C 177.974 177.974 177.476 0.498 RESID 201 (W): CA 61.575 61.575 59.420 2.155 RESID 201 (W): CB 29.515 29.515 29.645 -0.130 RESID 202 (F): N 117.552 117.552 114.601 2.951 RESID 202 (F): HA 4.523 4.523 4.083 0.440 RESID 202 (F): C 176.984 176.984 176.320 0.664 RESID 202 (F): CA 55.453 55.453 60.011 -4.558 RESID 202 (F): CB 34.368 34.368 36.630 -2.262 RESID 203 (G): N 105.565 105.565 104.336 1.229 RESID 203 (G): C 173.537 173.537 174.470 -0.933 RESID 203 (G): CA 46.927 46.927 45.728 1.199 RESID 204 (E): N 114.625 114.625 117.736 -3.111 RESID 204 (E): HA 4.474 4.474 3.885 0.589 RESID 204 (E): C 175.819 175.819 176.100 -0.281 RESID 204 (E): CA 55.343 55.343 57.737 -2.394 RESID 204 (E): CB 31.802 31.802 28.281 3.521 RESID 205 (R): N 120.645 120.645 122.528 -1.883 RESID 205 (R): HA 4.474 4.474 4.132 0.342 RESID 205 (R): C 173.825 173.825 175.778 -1.953 RESID 205 (R): CA 54.214 54.214 55.929 -1.715 RESID 205 (R): CB 32.010 32.010 29.990 2.020 RESID 206 (D): N 116.772 116.772 122.974 -6.202 RESID 206 (D): HA 4.815 4.815 4.466 0.349 RESID 206 (D): C 175.551 175.551 176.740 -1.189 RESID 206 (D): CA 52.886 52.886 52.832 0.054 RESID 206 (D): CB 42.347 42.347 42.460 -0.113 RESID 207 (F): N 119.579 119.579 113.060 6.519 RESID 207 (F): HA 4.032 4.032 4.123 -0.091 RESID 207 (F): C 174.703 174.703 174.246 0.457 RESID 207 (F): CA 60.171 60.171 58.676 1.495 RESID 207 (F): CB 40.892 40.892 36.630 4.262 RESID 208 (T): N 116.552 116.552 118.860 -2.308 RESID 208 (T): HA 4.891 4.891 3.703 1.188 RESID 208 (T): C 173.413 173.413 174.069 -0.656 RESID 208 (T): CA 57.953 57.953 61.901 -3.948 RESID 208 (T): CB 70.342 70.342 69.283 1.059 RESID 209 (P): HA 4.251 4.251 4.299 -0.048 RESID 209 (P): C 177.241 177.241 177.720 -0.479 RESID 209 (P): CA 65.267 65.267 65.046 0.221 RESID 209 (P): CB 32.154 32.154 31.599 0.555 RESID 210 (E): N 115.808 115.808 118.654 -2.846 RESID 210 (E): HA 3.852 3.852 4.148 -0.296 RESID 210 (E): C 179.293 179.293 178.579 0.714 RESID 210 (E): CA 61.174 61.174 58.745 2.429 RESID 210 (E): CB 28.343 28.343 29.623 -1.280 RESID 211 (L): N 117.946 117.946 120.714 -2.768 RESID 211 (L): HA 3.848 3.848 4.135 -0.287 RESID 211 (L): C 178.109 178.109 178.553 -0.444 RESID 211 (L): CA 57.588 57.588 57.613 -0.025 RESID 211 (L): CB 41.805 41.805 41.982 -0.177 RESID 212 (G): N 106.403 106.403 106.484 -0.081 RESID 212 (G): C 174.564 174.564 175.735 -1.171 RESID 212 (G): CA 48.868 48.868 47.177 1.691 RESID 213 (R): N 118.309 118.309 122.397 -4.088 RESID 213 (R): HA 2.890 2.890 4.252 -1.362 RESID 213 (R): C 179.327 179.327 178.346 0.981 RESID 213 (R): CA 59.772 59.772 59.127 0.645 RESID 213 (R): CB 29.460 29.460 30.278 -0.818 RESID 214 (W): N 118.741 118.741 120.705 -1.964 RESID 214 (W): HA 3.958 3.958 4.467 -0.509 RESID 214 (W): C 178.237 178.237 177.963 0.274 RESID 214 (W): CA 62.810 62.810 60.347 2.463 RESID 214 (W): CB 30.051 30.051 29.842 0.209 RESID 215 (L): N 117.952 117.952 121.001 -3.049 RESID 215 (L): HA 4.011 4.011 3.861 0.150 RESID 215 (L): C 178.146 178.146 178.202 -0.056 RESID 215 (L): CA 58.689 58.689 58.182 0.507 RESID 215 (L): CB 42.080 42.080 41.762 0.318 RESID 216 (Y): N 117.989 117.989 117.239 0.750 RESID 216 (Y): HA 3.802 3.802 4.058 -0.256 RESID 216 (Y): C 176.129 176.129 177.375 -1.246 RESID 216 (Y): CA 62.616 62.616 61.871 0.745 RESID 216 (Y): CB 40.457 40.457 37.468 2.989 RESID 217 (A): N 119.701 119.701 121.823 -2.122 RESID 217 (A): HA 3.903 3.903 3.875 0.028 RESID 217 (A): C 179.065 179.065 179.139 -0.074 RESID 217 (A): CA 55.265 55.265 54.363 0.902 RESID 217 (A): CB 20.303 20.303 17.578 2.725 RESID 218 (L): N 116.571 116.571 119.477 -2.906 RESID 218 (L): HA 4.018 4.018 3.703 0.315 RESID 218 (L): C 179.727 179.727 179.089 0.638 RESID 218 (L): CA 58.455 58.455 57.676 0.779 RESID 218 (L): CB 41.090 41.090 41.769 -0.679 RESID 219 (L): N 117.767 117.767 119.392 -1.625 RESID 219 (L): HA 4.033 4.033 3.839 0.194 RESID 219 (L): C 179.957 179.957 178.995 0.962 RESID 219 (L): CA 58.289 58.289 57.844 0.445 RESID 219 (L): CB 41.198 41.198 40.977 0.221 RESID 220 (A): N 120.157 120.157 119.607 0.550 RESID 220 (A): HA 3.634 3.634 4.031 -0.397 RESID 220 (A): C 177.257 177.257 177.547 -0.290 RESID 220 (A): CA 54.629 54.629 54.274 0.355 RESID 220 (A): CB 17.526 17.526 17.857 -0.331 RESID 221 (C): N 112.095 112.095 114.949 -2.854 RESID 221 (C): HA 4.215 4.215 4.295 -0.080 RESID 221 (C): C 175.443 175.443 174.306 1.137 RESID 221 (C): CA 60.730 60.730 58.906 1.824 RESID 221 (C): CB 29.176 29.176 28.240 0.936 RESID 222 (L): N 123.837 123.837 121.645 2.192 RESID 222 (L): HA 4.443 4.443 4.417 0.026 RESID 222 (L): C 176.700 176.700 175.858 0.842 RESID 222 (L): CA 55.541 55.541 55.597 -0.056 RESID 222 (L): CB 43.127 43.127 41.851 1.276 RESID 223 (E): N 127.156 127.156 124.501 2.655 RESID 223 (E): HA 4.287 4.287 4.364 -0.077 RESID 223 (E): C 175.048 175.048 177.009 -1.961 RESID 223 (E): CA 56.599 56.599 56.522 0.077 RESID 223 (E): CB 30.868 30.868 31.215 -0.347 RESID 224 (K): N 119.284 119.284 121.202 -1.918 RESID 224 (K): HA 4.442 4.442 4.295 0.147 RESID 224 (K): C 175.151 175.151 174.623 0.528 RESID 224 (K): CA 54.211 54.211 55.736 -1.525 RESID 224 (K): CB 33.633 33.633 31.563 2.070 RESID 225 (P): HA 4.512 4.512 4.423 0.089 RESID 225 (P): C 175.713 175.713 176.692 -0.979 RESID 225 (P): CA 61.820 61.820 63.079 -1.259 RESID 225 (P): CB 34.313 34.313 32.116 2.197 RESID 226 (L): N 122.647 122.647 122.963 -0.316 RESID 226 (L): HA 4.365 4.365 4.304 0.061 RESID 226 (L): C 178.558 178.558 177.501 1.057 RESID 226 (L): CA 55.079 55.079 54.525 0.554 RESID 226 (L): CB 42.583 42.583 41.612 0.971 RESID 227 (L): N 125.533 125.533 126.374 -0.841 RESID 227 (L): HA 4.563 4.563 4.272 0.291 RESID 227 (L): C 176.406 176.406 176.160 0.246 RESID 227 (L): CA 53.812 53.812 54.616 -0.804 RESID 227 (L): CB 40.202 40.202 41.388 -1.186 RESID 228 (P): HA 4.295 4.295 4.194 0.101 RESID 228 (P): C 179.449 179.449 178.588 0.861 RESID 228 (P): CA 66.350 66.350 66.063 0.287 RESID 228 (P): CB 31.957 31.957 31.616 0.341 RESID 229 (E): N 116.897 116.897 118.862 -1.965 RESID 229 (E): HA 4.121 4.121 4.190 -0.069 RESID 229 (E): C 178.771 178.771 178.990 -0.219 RESID 229 (E): CA 59.886 59.886 59.303 0.583 RESID 229 (E): CB 28.516 28.516 28.582 -0.066 RESID 230 (A): N 121.490 121.490 122.495 -1.005 RESID 230 (A): HA 4.063 4.063 4.106 -0.043 RESID 230 (A): C 178.464 178.464 179.931 -1.467 RESID 230 (A): CA 54.786 54.786 54.864 -0.078 RESID 230 (A): CB 19.294 19.294 18.081 1.213 RESID 231 (H): N 118.035 118.035 117.665 0.370 RESID 231 (H): HA 4.003 4.003 4.204 -0.201 RESID 231 (H): C 176.548 176.548 177.693 -1.145 RESID 231 (H): CA 60.035 60.035 59.275 0.760 RESID 231 (H): CB 30.636 30.636 30.104 0.532 RESID 232 (S): N 111.430 111.430 115.099 -3.669 RESID 232 (S): HA 4.055 4.055 4.091 -0.036 RESID 232 (S): C 177.604 177.604 176.784 0.820 RESID 232 (S): CA 61.562 61.562 61.657 -0.095 RESID 232 (S): CB 62.659 62.659 63.049 -0.390 RESID 233 (L): N 121.487 121.487 120.362 1.125 RESID 233 (L): HA 4.124 4.124 3.998 0.126 RESID 233 (L): C 179.954 179.954 178.578 1.376 RESID 233 (L): CA 57.882 57.882 57.703 0.179 RESID 233 (L): CB 42.690 42.690 41.996 0.694 RESID 234 (I): N 113.730 113.730 115.775 -2.045 RESID 234 (I): HA 4.022 4.022 3.517 0.505 RESID 234 (I): C 177.628 177.628 177.652 -0.024 RESID 234 (I): CA 65.837 65.837 64.552 1.284 RESID 234 (I): CB 36.769 36.769 37.153 -0.384 RESID 235 (R): N 121.994 121.994 119.823 2.171 RESID 235 (R): HA 3.812 3.812 3.817 -0.005 RESID 235 (R): C 178.236 178.236 178.657 -0.421 RESID 235 (R): CA 60.358 60.358 59.801 0.557 RESID 236 (Q): N 119.391 119.391 117.062 2.329 RESID 236 (Q): HA 4.035 4.035 4.089 -0.054 RESID 236 (Q): C 178.759 178.759 178.829 -0.070 RESID 236 (Q): CA 58.802 58.802 58.936 -0.134 RESID 236 (Q): CB 28.119 28.119 28.360 -0.241 RESID 237 (L): N 121.178 121.178 116.472 4.706 RESID 237 (L): HA 4.347 4.347 4.211 0.136 RESID 237 (L): C 179.032 179.032 178.673 0.359 RESID 237 (L): CA 58.030 58.030 57.460 0.570 RESID 237 (L): CB 42.065 42.065 40.563 1.502 RESID 238 (A): N 121.754 121.754 122.059 -0.305 RESID 238 (A): HA 3.951 3.951 4.072 -0.121 RESID 238 (A): C 179.520 179.520 179.646 -0.126 RESID 238 (A): CA 55.894 55.894 54.769 1.125 RESID 238 (A): CB 18.162 18.162 18.484 -0.322 RESID 239 (R): N 118.120 118.120 115.702 2.418 RESID 239 (R): HA 4.010 4.010 4.133 -0.123 RESID 239 (R): C 179.055 179.055 178.426 0.629 RESID 239 (R): CA 59.883 59.883 58.398 1.485 RESID 239 (R): CB 29.546 29.546 29.942 -0.396 RESID 240 (R): N 121.372 121.372 120.669 0.703 RESID 240 (R): C 178.491 178.491 178.318 0.173 RESID 240 (R): CA 57.808 57.808 58.619 -0.811 RESID 241 (C): N 116.184 116.184 116.974 -0.790 RESID 241 (C): HA 4.178 4.178 4.192 -0.014 RESID 241 (C): C 176.551 176.551 176.944 -0.393 RESID 241 (C): CA 64.845 64.845 62.876 1.969 RESID 241 (C): CB 27.364 27.364 26.001 1.363 RESID 242 (S): N 114.697 114.697 114.861 -0.164 RESID 242 (S): HA 3.986 3.986 4.123 -0.137 RESID 242 (S): CA 62.000 62.000 62.284 -0.284 RESID 242 (S): CB 62.769 62.769 62.770 -0.001 RESID 243 (E): N 122.380 122.380 121.066 1.314 RESID 243 (E): HA 4.023 4.023 4.106 -0.083 RESID 243 (E): C 179.484 179.484 178.879 0.605 RESID 243 (E): CA 59.394 59.394 58.908 0.486 RESID 243 (E): CB 30.009 30.009 29.357 0.652 RESID 244 (V): N 118.336 118.336 118.004 0.332 RESID 244 (V): HA 3.723 3.723 3.599 0.124 RESID 244 (V): C 178.304 178.304 177.729 0.575 RESID 244 (V): CA 65.967 65.967 66.299 -0.332 RESID 244 (V): CB 31.601 31.601 30.683 0.918 RESID 245 (R): N 120.212 120.212 118.912 1.300 RESID 245 (R): HA 3.728 3.728 4.052 -0.324 RESID 245 (R): C 177.255 177.255 177.984 -0.729 RESID 245 (R): CA 59.586 59.586 57.781 1.806 RESID 245 (R): CB 30.794 30.794 29.191 1.603 RESID 246 (L): N 116.383 116.383 117.435 -1.052 RESID 246 (L): HA 4.189 4.189 4.042 0.147 RESID 246 (L): C 178.279 178.279 177.887 0.392 RESID 246 (L): CA 56.764 56.764 56.858 -0.094 RESID 246 (L): CB 42.330 42.330 41.678 0.652 RESID 247 (L): N 117.433 117.433 116.688 0.745 RESID 247 (L): HA 4.339 4.339 4.200 0.139 RESID 247 (L): C 177.930 177.930 177.413 0.517 RESID 247 (L): CA 55.024 55.024 55.343 -0.319 RESID 247 (L): CB 42.254 42.254 42.307 -0.053 RESID 248 (V): N 118.009 118.009 118.918 -0.909 RESID 248 (V): HA 4.007 4.007 3.816 0.191 RESID 248 (V): C 176.093 176.093 176.193 -0.100 RESID 248 (V): CA 62.753 62.753 63.427 -0.674 RESID 248 (V): CB 32.142 32.142 32.434 -0.292 RESID 249 (D): N 123.889 123.889 121.744 2.145 RESID 249 (D): HA 4.639 4.639 4.545 0.094 RESID 249 (D): C 176.171 176.171 175.991 0.180 RESID 249 (D): CA 55.031 55.031 54.664 0.366 RESID 249 (D): CB 42.089 42.089 41.105 0.984 RESID 250 (S): N 113.509 113.509 113.359 0.150 RESID 250 (S): HA 4.592 4.592 4.481 0.111 RESID 250 (S): C 174.673 174.673 174.972 -0.299 RESID 250 (S): CA 57.626 57.626 57.049 0.577 RESID 250 (S): CB 64.536 64.536 65.739 -1.203 RESID 251 (K): N 123.089 123.089 124.551 -1.462 RESID 251 (K): HA 4.065 4.065 4.074 -0.009 RESID 251 (K): C 175.837 175.837 176.164 -0.327 RESID 251 (K): CA 57.490 57.490 58.466 -0.976 RESID 251 (K): CB 32.100 32.100 32.504 -0.404 RESID 252 (D): N 117.431 117.431 115.128 2.303 RESID 252 (D): HA 4.624 4.624 4.514 0.110 RESID 252 (D): C 175.468 175.468 177.002 -1.534 RESID 252 (D): CA 54.110 54.110 54.158 -0.048 RESID 252 (D): CB 41.098 41.098 39.904 1.194 RESID 253 (D): N 122.247 122.247 119.653 2.594 RESID 253 (D): HA 4.452 4.452 4.154 0.298 RESID 253 (D): CA 55.120 55.120 56.617 -1.496 RESID 253 (D): CB 43.601 43.601 40.832 2.769 RESID 254 (E): N 126.031 126.031 116.686 9.345 RESID 254 (E): CA 58.628 58.628 57.646 0.982 RESID 254 (E): CB 29.695 29.695 29.736 -0.041 RESID 255 (R): N 119.113 119.113 119.877 -0.764 RESID 255 (R): HA 4.187 4.187 4.493 -0.306 RESID 255 (R): C 177.334 177.334 177.831 -0.497 RESID 255 (R): CA 58.540 58.540 58.121 0.419 RESID 256 (V): N 116.595 116.595 121.375 -4.780 RESID 256 (V): HA 3.325 3.325 3.699 -0.374 RESID 256 (V): CA 69.497 69.497 67.889 1.608 RESID 256 (V): CB 29.501 29.501 29.925 -0.424 RESID 257 (P): HA 3.578 3.578 4.150 -0.572 RESID 257 (P): C 177.704 177.704 178.264 -0.560 RESID 257 (P): CA 66.171 66.171 66.786 -0.615 RESID 257 (P): CB 31.669 31.669 30.821 0.848 RESID 258 (A): N 117.252 117.252 119.884 -2.632 RESID 258 (A): HA 3.950 3.950 4.023 -0.073 RESID 258 (A): C 179.046 179.046 179.659 -0.613 RESID 258 (A): CA 55.122 55.122 55.406 -0.284 RESID 258 (A): CB 21.015 21.015 18.166 2.849 RESID 259 (L): N 117.741 117.741 119.036 -1.295 RESID 259 (L): HA 3.759 3.759 3.964 -0.205 RESID 259 (L): C 178.676 178.676 178.953 -0.277 RESID 259 (L): CA 58.027 58.027 57.999 0.028 RESID 259 (L): CB 41.256 41.256 41.655 -0.399 RESID 260 (N): N 116.085 116.085 117.893 -1.808 RESID 260 (N): HA 4.182 4.182 4.456 -0.274 RESID 260 (N): C 178.872 178.872 178.042 0.830 RESID 260 (N): CA 55.750 55.750 55.919 -0.169 RESID 260 (N): CB 37.615 37.615 38.599 -0.984 RESID 261 (L): N 122.547 122.547 120.629 1.918 RESID 261 (L): HA 4.163 4.163 4.201 -0.038 RESID 261 (L): C 176.074 176.074 178.635 -2.561 RESID 261 (L): CA 54.422 54.422 57.601 -3.179 RESID 261 (L): CB 41.084 41.084 40.895 0.189 RESID 262 (L): N 118.924 118.924 119.503 -0.579 RESID 262 (L): HA 3.913 3.913 4.089 -0.176 RESID 262 (L): C 178.947 178.947 178.647 0.300 RESID 262 (L): CA 58.994 58.994 57.401 1.593 RESID 262 (L): CB 42.038 42.038 41.133 0.905 RESID 263 (I): N 117.776 117.776 119.443 -1.667 RESID 263 (I): HA 3.429 3.429 3.792 -0.363 RESID 263 (I): C 178.496 178.496 177.872 0.624 RESID 263 (I): CA 66.981 66.981 63.599 3.382 RESID 263 (I): CB 39.130 39.130 36.713 2.417 RESID 264 (C): N 121.278 121.278 117.877 3.401 RESID 264 (C): HA 4.395 4.395 4.072 0.323 RESID 264 (C): C 176.124 176.124 176.996 -0.872 RESID 264 (C): CA 61.571 61.571 64.035 -2.464 RESID 264 (C): CB 25.955 25.955 27.139 -1.184 RESID 265 (L): N 118.506 118.506 120.904 -2.398 RESID 265 (L): HA 3.963 3.963 3.917 0.046 RESID 265 (L): C 180.274 180.274 178.692 1.582 RESID 265 (L): CA 58.427 58.427 58.105 0.322 RESID 265 (L): CB 40.785 40.785 41.893 -1.108 RESID 266 (V): N 118.351 118.351 118.875 -0.524 RESID 266 (V): HA 3.813 3.813 3.637 0.176 RESID 266 (V): CA 68.205 68.205 67.057 1.148 RESID 266 (V): CB 32.256 32.256 30.999 1.257 RESID 267 (S): N 112.360 112.360 113.329 -0.969 RESID 267 (S): HA 4.051 4.051 4.359 -0.308 RESID 267 (S): C 175.589 175.589 175.464 0.125 RESID 267 (S): CA 60.618 60.618 61.461 -0.843 RESID 267 (S): CB 63.778 63.778 62.739 1.039 RESID 268 (R): N 116.867 116.867 119.909 -3.042 RESID 268 (R): HA 4.580 4.580 4.177 0.403 RESID 268 (R): C 177.681 177.681 178.297 -0.616 RESID 268 (R): CA 56.455 56.455 58.530 -2.075 RESID 268 (R): CB 31.050 31.050 30.612 0.438 RESID 269 (Y): N 119.113 119.113 121.192 -2.079 RESID 269 (Y): HA 4.297 4.297 4.213 0.084 RESID 269 (Y): C 175.992 175.992 177.559 -1.567 RESID 269 (Y): CA 61.927 61.927 60.823 1.104 RESID 269 (Y): CB 39.007 39.007 38.953 0.054 RESID 270 (F): N 113.253 113.253 119.662 -6.409 RESID 270 (F): HA 4.473 4.473 4.685 -0.212 RESID 270 (F): C 175.642 175.642 176.690 -1.048 RESID 270 (F): CA 59.203 59.203 57.366 1.837 RESID 270 (F): CB 38.372 38.372 39.461 -1.089 RESID 271 (D): N 112.615 112.615 117.643 -5.028 RESID 271 (D): HA 4.346 4.346 4.083 0.263 RESID 271 (D): C 175.421 175.421 175.580 -0.159 RESID 271 (D): CA 56.329 56.329 56.488 -0.159 RESID 271 (D): CB 39.489 39.489 39.265 0.224 RESID 272 (Q): N 118.604 118.604 120.858 -2.254 RESID 272 (Q): HA 4.756 4.756 3.711 1.045 RESID 272 (Q): C 176.580 176.580 176.921 -0.341 RESID 272 (Q): CA 52.056 52.056 55.488 -3.432 RESID 272 (Q): CB 26.224 26.224 27.450 -1.226 RESID 273 (R): N 120.769 120.769 127.628 -6.859 RESID 273 (R): HA 3.877 3.877 4.095 -0.218 RESID 273 (R): C 177.294 177.294 176.128 1.166 RESID 273 (R): CA 59.150 59.150 57.839 1.311 RESID 273 (R): CB 30.249 30.249 29.029 1.220 RESID 274 (D): N 116.531 116.531 118.502 -1.971 RESID 274 (D): HA 4.394 4.394 4.440 -0.046 RESID 274 (D): C 176.287 176.287 176.722 -0.435 RESID 274 (D): CA 55.013 55.013 56.072 -1.059 RESID 274 (D): CB 38.743 38.743 40.954 -2.211 RESID 275 (L): N 119.449 119.449 119.798 -0.349 RESID 275 (L): HA 4.422 4.422 4.364 0.058 RESID 275 (L): C 175.775 175.775 175.476 0.299 RESID 275 (L): CA 53.986 53.986 54.571 -0.585 RESID 275 (L): CB 41.189 41.189 43.093 -1.904 RESID 276 (A): N 120.138 120.138 120.814 -0.676 RESID 276 (A): HA 4.193 4.193 4.290 -0.097 RESID 276 (A): C 178.151 178.151 176.064 2.087 RESID 276 (A): CA 52.193 52.193 52.880 -0.687 RESID 276 (A): CB 19.789 19.789 19.629 0.160 RESID 277 (D): N 120.481 120.481 121.510 -1.029 RESID 277 (D): HA 4.675 4.675 4.572 0.103 RESID 277 (D): C 175.832 175.832 174.751 1.081 RESID 277 (D): CA 54.497 54.497 54.648 -0.151 RESID 277 (D): CB 41.128 41.128 41.014 0.114 RESID 278 (E): N 125.411 125.411 121.483 3.928 RESID 278 (E): HA 4.724 4.724 4.785 -0.061 RESID 278 (E): C 174.468 174.468 175.415 -0.947 RESID 278 (E): CA 53.412 53.412 53.302 0.110 RESID 278 (E): CB 30.265 30.265 29.824 0.441 RESID 279 (P): HA 4.401 4.401 4.394 0.007 RESID 279 (P): C 176.774 176.774 176.286 0.488 RESID 279 (P): CA 63.222 63.222 63.714 -0.492 RESID 279 (P): CB 32.237 32.237 32.577 -0.340 RESID 280 (S): N 115.767 115.767 112.442 3.325 RESID 280 (S): HA 4.400 4.400 4.719 -0.319 RESID 280 (S): C 174.367 174.367 173.875 0.492 RESID 280 (S): CA 58.311 58.311 57.998 0.313 RESID 280 (S): CB 63.731 63.731 62.943 0.788 RESID 281 (L): N 123.948 123.948 118.547 5.401 RESID 281 (L): HA 4.376 4.376 3.767 0.609 RESID 281 (L): C 176.913 176.913 176.841 0.072 RESID 281 (L): CA 55.022 55.022 57.325 -2.303 RESID 281 (L): CB 42.499 42.499 40.050 2.449 RESID 282 (E): N 121.552 121.552 113.171 8.381 RESID 282 (E): HA 4.247 4.247 3.928 0.319 RESID 282 (E): C 174.914 174.914 176.911 -1.997 RESID 282 (E): CA 56.369 56.369 58.118 -1.749 RESID 282 (E): CB 30.657 30.657 28.654 2.003 N HA C CA CB H RESID 97 (S): -2.520 0.030 -1.269 -4.781 2.587 ----- RESID 98 (P): ----- -0.064 1.354 -0.242 1.463 ----- RESID 99 (T): -1.274 0.257 -0.100 -0.707 1.795 ----- RESID 100 (L): -0.324 -0.031 0.896 0.558 -0.056 ----- RESID 101 (Q): -1.067 0.094 -0.258 1.311 0.317 ----- RESID 102 (W): -0.354 -0.394 0.176 1.659 -0.621 ----- RESID 103 (Q): 0.363 0.036 -0.908 1.204 -0.519 ----- RESID 104 (Q): -2.689 -0.060 1.426 0.152 -0.477 ----- RESID 105 (Q): 2.603 0.291 0.585 -0.109 -0.108 ----- RESID 106 (Q): -1.171 -0.138 2.053 -1.167 -2.224 ----- RESID 107 (V): 1.866 -0.179 -0.176 1.831 0.090 ----- RESID 108 (A): 1.808 0.308 1.451 -0.018 -0.231 ----- RESID 109 (Q): -0.498 0.043 0.753 -0.040 -0.213 ----- RESID 110 (F): 1.173 0.274 -0.381 -0.809 0.918 ----- RESID 111 (S): -0.170 -0.248 0.528 0.544 -0.279 ----- RESID 112 (T): -0.728 -0.069 -0.450 -0.035 -0.219 ----- RESID 113 (V): 4.096 0.105 0.866 0.869 0.916 ----- RESID 114 (R): 0.169 -0.272 0.511 0.386 0.757 ----- RESID 115 (Q): 1.240 0.032 0.366 0.381 -0.105 ----- RESID 116 (N): 1.305 -0.210 0.427 0.070 -0.374 ----- RESID 117 (V): 4.038 -0.121 0.677 0.672 0.189 ----- RESID 118 (N): -1.691 -0.129 0.686 0.517 0.472 ----- RESID 119 (K): -0.191 -0.092 -0.706 0.043 0.293 ----- RESID 120 (H): -3.712 0.425 -1.545 -2.475 1.530 ----- RESID 121 (R): 1.486 0.175 -0.420 1.133 0.341 ----- RESID 122 (S): -1.026 -0.151 0.303 0.703 -0.671 ----- RESID 123 (H): 0.731 -0.149 0.309 0.376 -0.200 ----- RESID 124 (W): 0.595 0.342 -0.304 1.613 0.554 ----- RESID 125 (K): 0.044 0.009 -0.971 0.053 -0.113 ----- RESID 126 (S): -1.461 -0.145 0.097 0.707 0.627 ----- RESID 127 (Q): 0.205 -0.448 -0.095 -0.295 -1.599 ----- RESID 128 (Q): 2.359 -0.165 -1.277 0.283 0.387 ----- RESID 129 (L): 11.654 0.366 -0.240 -2.271 2.298 ----- RESID 130 (D): 2.991 0.249 -0.644 -1.559 1.524 ----- RESID 131 (S): 4.368 0.145 0.644 -0.640 -0.323 ----- RESID 132 (N): 5.542 0.075 -0.507 0.814 -1.691 ----- RESID 133 (V): 3.527 0.179 0.433 -1.687 1.137 ----- RESID 134 (T): 6.392 -0.246 0.339 -1.076 0.214 ----- RESID 135 (M): 2.664 -0.694 -0.038 2.156 -1.639 ----- RESID 136 (P): ----- -0.034 -0.579 -1.508 -1.016 ----- RESID 137 (K): -4.734 0.130 1.383 -0.850 -0.475 ----- RESID 138 (S): 2.435 -0.029 -0.396 2.101 -0.007 ----- RESID 139 (E): -0.140 0.130 -0.888 0.263 -0.393 ----- RESID 140 (D): 0.434 -0.243 -2.573 -0.911 -1.330 ----- RESID 141 (E): 6.221 -1.437 -0.611 -0.185 0.840 ----- RESID 142 (E): -4.368 -0.031 0.685 0.408 0.303 ----- RESID 143 (G): 1.545 ----- 1.835 0.892 ----- ----- RESID 144 (W): 0.203 -0.238 -0.315 1.790 1.117 ----- RESID 145 (K): 0.398 -0.523 -1.021 1.961 0.470 ----- RESID 146 (K): -2.347 -0.305 0.946 0.860 0.887 ----- RESID 147 (F): 3.106 -0.129 -1.658 0.840 0.841 ----- RESID 148 (C): -3.521 -0.322 -0.951 0.975 -0.353 ----- RESID 149 (L): -5.501 -0.061 0.896 0.157 0.262 ----- RESID 150 (G): -0.480 ----- -1.682 -0.634 ----- ----- RESID 151 (E): -4.334 ----- ----- ----- ----- ----- RESID 152 (K): ----- 0.123 0.708 0.094 0.744 ----- RESID 153 (L): 4.803 0.188 -0.369 -0.874 0.634 ----- RESID 154 (C): -2.398 0.157 -1.657 1.704 0.790 ----- RESID 155 (A): 1.973 0.163 0.821 -0.850 0.866 ----- RESID 156 (D): 2.297 0.007 -0.522 0.489 -0.532 ----- RESID 157 (G): -2.480 ----- 0.395 0.139 ----- ----- RESID 158 (A): -0.275 -0.194 -0.315 0.018 -0.256 ----- RESID 159 (V): -3.146 0.517 -0.252 -2.261 1.246 ----- RESID 160 (G): 7.020 ----- -1.403 -0.636 ----- ----- RESID 161 (P): ----- -0.093 0.427 -0.442 -0.323 ----- RESID 162 (A): 4.405 -0.006 2.271 0.932 -0.350 ----- RESID 163 (T): -0.529 -0.196 0.030 0.954 -0.026 ----- RESID 164 (N): 2.791 -0.082 0.094 -0.498 -0.080 ----- RESID 165 (E): 0.627 -0.146 0.111 -0.262 0.614 ----- RESID 166 (S): 3.768 0.092 -0.230 -1.582 0.205 ----- RESID 167 (P): ----- 0.121 0.526 -0.866 0.162 ----- RESID 168 (G): 3.497 ----- 0.330 -0.171 ----- ----- RESID 169 (I): -0.666 -0.424 1.119 1.029 -2.953 ----- RESID 170 (D): 0.779 -0.476 0.218 0.407 -0.591 ----- RESID 171 (Y): -1.265 0.069 0.025 -1.456 -0.801 ----- RESID 172 (V): 1.361 0.117 ----- -1.069 -0.015 ----- RESID 173 (Q): 2.206 -0.153 ----- 0.078 1.466 ----- RESID 174 (I): -3.418 0.064 -0.716 1.617 0.079 ----- RESID 175 (G): 2.819 ----- -0.525 -0.059 ----- ----- RESID 176 (F): -2.099 -0.468 2.047 ----- 0.836 ----- RESID 178 (P): ----- ----- -1.568 -1.856 -6.217 ----- RESID 179 (L): 2.538 -0.710 0.640 0.767 -4.333 ----- RESID 180 (L): 9.694 -0.140 ----- 0.799 -1.255 ----- RESID 181 (S): ----- ----- -1.311 0.258 0.284 ----- RESID 182 (I): -3.280 0.379 -0.337 0.166 1.630 ----- RESID 183 (V): -7.986 0.518 2.621 -0.466 0.325 ----- RESID 184 (S): 1.821 -0.009 -1.717 1.739 0.044 ----- RESID 185 (R): -2.583 -0.083 -0.938 -0.232 1.168 ----- RESID 186 (M): -1.486 0.010 -0.029 -0.201 1.626 ----- RESID 187 (N): 1.560 0.050 -1.353 -1.788 -2.328 ----- RESID 188 (Q): -6.844 -0.142 1.008 -0.170 -0.508 ----- RESID 189 (A): 2.567 -0.115 1.145 -0.277 -0.351 ----- RESID 190 (T): 0.949 -0.209 -2.014 1.304 -0.360 ----- RESID 191 (V): 1.204 -0.490 -0.540 1.353 0.404 ----- RESID 192 (T): -2.359 -0.514 -0.486 0.864 -0.466 ----- RESID 193 (S): 1.121 -0.508 -3.269 1.360 5.429 ----- RESID 194 (V): -3.400 -0.455 0.919 1.773 -1.022 ----- RESID 195 (L): 2.478 -0.044 1.048 1.374 -0.104 ----- RESID 196 (E): 3.561 0.588 -0.796 0.673 -0.985 ----- RESID 197 (Y): 2.020 0.590 1.819 -1.555 -0.278 ----- RESID 198 (L): -0.418 0.394 0.550 -0.089 0.599 ----- RESID 199 (S): 2.784 0.519 2.099 1.851 0.312 ----- RESID 200 (N): 3.450 0.297 2.138 0.581 -1.472 ----- RESID 201 (W): 4.650 -0.199 0.498 2.155 -0.130 ----- RESID 202 (F): 2.951 0.440 0.664 -4.558 -2.262 ----- RESID 203 (G): 1.229 ----- -0.933 1.199 ----- ----- RESID 204 (E): -3.111 0.589 -0.281 -2.394 3.521 ----- RESID 205 (R): -1.883 0.342 -1.953 -1.715 2.020 ----- RESID 206 (D): -6.202 0.349 -1.189 0.054 -0.113 ----- RESID 207 (F): 6.519 -0.091 0.457 1.495 4.262 ----- RESID 208 (T): -2.308 1.188 -0.656 -3.948 1.059 ----- RESID 209 (P): ----- -0.048 -0.479 0.221 0.555 ----- RESID 210 (E): -2.846 -0.296 0.714 2.429 -1.280 ----- RESID 211 (L): -2.768 -0.287 -0.444 -0.025 -0.177 ----- RESID 212 (G): -0.081 ----- -1.171 1.691 ----- ----- RESID 213 (R): -4.088 -1.362 0.981 0.645 -0.818 ----- RESID 214 (W): -1.964 -0.509 0.274 2.463 0.209 ----- RESID 215 (L): -3.049 0.150 -0.056 0.507 0.318 ----- RESID 216 (Y): 0.750 -0.256 -1.246 0.745 2.989 ----- RESID 217 (A): -2.122 0.028 -0.074 0.902 2.725 ----- RESID 218 (L): -2.906 0.315 0.638 0.779 -0.679 ----- RESID 219 (L): -1.625 0.194 0.962 0.445 0.221 ----- RESID 220 (A): 0.550 -0.397 -0.290 0.355 -0.331 ----- RESID 221 (C): -2.854 -0.080 1.137 1.824 0.936 ----- RESID 222 (L): 2.192 0.026 0.842 -0.056 1.276 ----- RESID 223 (E): 2.655 -0.077 -1.961 0.077 -0.347 ----- RESID 224 (K): -1.918 0.147 0.528 -1.525 2.070 ----- RESID 225 (P): ----- 0.089 -0.979 -1.259 2.197 ----- RESID 226 (L): -0.316 0.061 1.057 0.554 0.971 ----- RESID 227 (L): -0.841 0.291 0.246 -0.804 -1.186 ----- RESID 228 (P): ----- 0.101 0.861 0.287 0.341 ----- RESID 229 (E): -1.965 -0.069 -0.219 0.583 -0.066 ----- RESID 230 (A): -1.005 -0.043 -1.467 -0.078 1.213 ----- RESID 231 (H): 0.370 -0.201 -1.145 0.760 0.532 ----- RESID 232 (S): -3.669 -0.036 0.820 -0.095 -0.390 ----- RESID 233 (L): 1.125 0.126 1.376 0.179 0.694 ----- RESID 234 (I): -2.045 0.505 -0.024 1.284 -0.384 ----- RESID 235 (R): 2.171 -0.005 -0.421 0.557 ----- ----- RESID 236 (Q): 2.329 -0.054 -0.070 -0.134 -0.241 ----- RESID 237 (L): 4.706 0.136 0.359 0.570 1.502 ----- RESID 238 (A): -0.305 -0.121 -0.126 1.125 -0.322 ----- RESID 239 (R): 2.418 -0.123 0.629 1.485 -0.396 ----- RESID 240 (R): 0.703 ----- 0.173 -0.811 ----- ----- RESID 241 (C): -0.790 -0.014 -0.393 1.969 1.363 ----- RESID 242 (S): -0.164 -0.137 ----- -0.284 -0.001 ----- RESID 243 (E): 1.314 -0.083 0.605 0.486 0.652 ----- RESID 244 (V): 0.332 0.124 0.575 -0.332 0.918 ----- RESID 245 (R): 1.300 -0.324 -0.729 1.806 1.603 ----- RESID 246 (L): -1.052 0.147 0.392 -0.094 0.652 ----- RESID 247 (L): 0.745 0.139 0.517 -0.319 -0.053 ----- RESID 248 (V): -0.909 0.191 -0.100 -0.674 -0.292 ----- RESID 249 (D): 2.145 0.094 0.180 0.366 0.984 ----- RESID 250 (S): 0.150 0.111 -0.299 0.577 -1.203 ----- RESID 251 (K): -1.462 -0.009 -0.327 -0.976 -0.404 ----- RESID 252 (D): 2.303 0.110 -1.534 -0.048 1.194 ----- RESID 253 (D): 2.594 0.298 ----- -1.496 2.769 ----- RESID 254 (E): 9.345 ----- ----- 0.982 -0.041 ----- RESID 255 (R): -0.764 -0.306 -0.497 0.419 ----- ----- RESID 256 (V): -4.780 -0.374 ----- 1.608 -0.424 ----- RESID 257 (P): ----- -0.572 -0.560 -0.615 0.848 ----- RESID 258 (A): -2.632 -0.073 -0.613 -0.284 2.849 ----- RESID 259 (L): -1.295 -0.205 -0.277 0.028 -0.399 ----- RESID 260 (N): -1.808 -0.274 0.830 -0.169 -0.984 ----- RESID 261 (L): 1.918 -0.038 -2.561 -3.179 0.189 ----- RESID 262 (L): -0.579 -0.176 0.300 1.593 0.905 ----- RESID 263 (I): -1.667 -0.363 0.624 3.382 2.417 ----- RESID 264 (C): 3.401 0.323 -0.872 -2.464 -1.184 ----- RESID 265 (L): -2.398 0.046 1.582 0.322 -1.108 ----- RESID 266 (V): -0.524 0.176 ----- 1.148 1.257 ----- RESID 267 (S): -0.969 -0.308 0.125 -0.843 1.039 ----- RESID 268 (R): -3.042 0.403 -0.616 -2.075 0.438 ----- RESID 269 (Y): -2.079 0.084 -1.567 1.104 0.054 ----- RESID 270 (F): -6.409 -0.212 -1.048 1.837 -1.089 ----- RESID 271 (D): -5.028 0.263 -0.159 -0.159 0.224 ----- RESID 272 (Q): -2.254 1.045 -0.341 -3.432 -1.226 ----- RESID 273 (R): -6.859 -0.218 1.166 1.311 1.220 ----- RESID 274 (D): -1.971 -0.046 -0.435 -1.059 -2.211 ----- RESID 275 (L): -0.349 0.058 0.299 -0.585 -1.904 ----- RESID 276 (A): -0.676 -0.097 2.087 -0.687 0.160 ----- RESID 277 (D): -1.029 0.103 1.081 -0.151 0.114 ----- RESID 278 (E): 3.928 -0.061 -0.947 0.110 0.441 ----- RESID 279 (P): ----- 0.007 0.488 -0.492 -0.340 ----- RESID 280 (S): 3.325 -0.319 0.492 0.313 0.788 ----- RESID 281 (L): 5.401 0.609 0.072 -2.303 2.449 ----- RESID 282 (E): 8.381 0.319 -1.997 -1.749 2.003 ----- DATA CS_STAT_INFO N RMS: 3.166 ppm Count: 173 Average Difference: -0.239 +/- 3.166 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 181 Average Difference: 0.012 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.016 ppm Count: 177 Average Difference: 0.033 +/- 1.019 ppm DATA CS_STAT_INFO CA RMS: 1.288 ppm Count: 184 Average Difference: -0.073 +/- 1.290 ppm DATA CS_STAT_INFO CB RMS: 1.350 ppm Count: 174 Average Difference: -0.215 +/- 1.337 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 96 (Y): HA 4.500 4.500 4.366 0.134 RESID 96 (Y): C 175.185 175.185 174.318 0.867 RESID 96 (Y): CA 57.577 57.577 57.517 0.061 RESID 96 (Y): CB 38.975 38.975 38.736 0.239 RESID 97 (S): N 117.165 117.165 116.663 0.502 RESID 97 (S): HA 4.445 4.445 4.263 0.182 RESID 97 (S): C 172.747 172.747 172.698 0.049 RESID 97 (S): CA 56.428 56.428 58.712 -2.284 RESID 97 (S): CB 63.554 63.554 63.577 -0.023 RESID 98 (P): HA 4.608 4.608 4.237 0.371 RESID 98 (P): C 177.281 177.281 177.147 0.134 RESID 98 (P): CA 62.243 62.243 64.954 -2.712 RESID 98 (P): CB 32.637 32.637 31.977 0.660 RESID 99 (T): N 113.440 113.440 113.067 0.373 RESID 99 (T): HA 4.243 4.243 4.376 -0.133 RESID 99 (T): C 175.850 175.850 176.329 -0.479 RESID 99 (T): CA 61.853 61.853 63.617 -1.764 RESID 99 (T): CB 70.651 70.651 68.798 1.853 RESID 100 (L): N 122.812 122.812 121.753 1.059 RESID 100 (L): HA 4.096 4.096 3.927 0.169 RESID 100 (L): C 179.152 179.152 177.849 1.303 RESID 100 (L): CA 58.127 58.127 57.248 0.879 RESID 100 (L): CB 41.270 41.270 41.536 -0.266 RESID 101 (Q): N 117.908 117.908 118.036 -0.128 RESID 101 (Q): HA 4.126 4.126 3.696 0.430 RESID 101 (Q): C 178.219 178.219 178.197 0.022 RESID 101 (Q): CA 59.803 59.803 58.175 1.628 RESID 101 (Q): CB 28.137 28.137 26.678 1.459 RESID 102 (W): N 121.784 121.784 119.515 2.269 RESID 102 (W): HA 4.155 4.155 4.354 -0.199 RESID 102 (W): C 178.685 178.685 178.968 -0.283 RESID 102 (W): CA 62.579 62.579 58.722 3.857 RESID 102 (W): CB 29.029 29.029 28.744 0.285 RESID 103 (Q): N 117.024 117.024 117.506 -0.482 RESID 103 (Q): HA 3.980 3.980 3.980 -0.000 RESID 103 (Q): C 178.050 178.050 179.107 -1.057 RESID 103 (Q): CA 60.048 60.048 58.854 1.194 RESID 103 (Q): CB 27.808 27.808 28.416 -0.609 RESID 104 (Q): N 117.440 117.440 118.783 -1.343 RESID 104 (Q): HA 3.918 3.918 3.997 -0.079 RESID 104 (Q): C 179.675 179.675 178.023 1.652 RESID 104 (Q): CA 59.003 59.003 59.347 -0.344 RESID 104 (Q): CB 28.017 28.017 28.184 -0.167 RESID 105 (Q): N 120.643 120.643 117.233 3.410 RESID 105 (Q): HA 4.048 4.048 3.887 0.161 RESID 105 (Q): C 178.973 178.973 178.178 0.795 RESID 105 (Q): CA 58.756 58.756 58.946 -0.190 RESID 105 (Q): CB 27.881 27.881 27.498 0.383 RESID 106 (Q): N 117.528 117.528 120.015 -2.487 RESID 106 (Q): HA 3.899 3.899 4.146 -0.247 RESID 106 (Q): C 180.383 180.383 178.201 2.182 RESID 106 (Q): CA 57.248 57.248 58.126 -0.877 RESID 106 (Q): CB 25.974 25.974 28.068 -2.094 RESID 107 (V): N 122.091 122.091 120.404 1.687 RESID 107 (V): HA 3.510 3.510 3.722 -0.212 RESID 107 (V): C 177.335 177.335 177.647 -0.312 RESID 107 (V): CA 67.461 67.461 65.153 2.308 RESID 107 (V): CB 31.668 31.668 31.579 0.089 RESID 108 (A): N 123.158 123.158 121.719 1.439 RESID 108 (A): HA 4.214 4.214 3.919 0.295 RESID 108 (A): C 181.095 181.095 179.505 1.590 RESID 108 (A): CA 55.399 55.399 55.453 -0.054 RESID 108 (A): CB 17.894 17.894 18.152 -0.258 RESID 109 (Q): N 117.356 117.356 118.519 -1.163 RESID 109 (Q): HA 4.130 4.130 4.085 0.045 RESID 109 (Q): C 178.527 178.527 178.013 0.514 RESID 109 (Q): CA 58.554 58.554 58.513 0.041 RESID 109 (Q): CB 28.292 28.292 28.543 -0.251 RESID 110 (F): N 121.228 121.228 120.504 0.724 RESID 110 (F): HA 4.414 4.414 4.138 0.276 RESID 110 (F): C 177.032 177.032 177.486 -0.454 RESID 110 (F): CA 60.296 60.296 61.239 -0.943 RESID 110 (F): CB 39.876 39.876 39.137 0.739 RESID 111 (S): N 113.322 113.322 114.877 -1.555 RESID 111 (S): HA 3.831 3.831 4.349 -0.518 RESID 111 (S): C 177.382 177.382 177.201 0.181 RESID 111 (S): CA 62.141 62.141 62.157 -0.016 RESID 111 (S): CB 62.815 62.815 63.081 -0.266 RESID 112 (T): N 118.330 118.330 120.091 -1.761 RESID 112 (T): HA 3.919 3.919 4.101 -0.182 RESID 112 (T): C 176.028 176.028 176.730 -0.702 RESID 112 (T): CA 66.668 66.668 66.394 0.274 RESID 112 (T): CB 68.590 68.590 68.897 -0.308 RESID 113 (V): N 124.537 124.537 122.059 2.478 RESID 113 (V): HA 3.634 3.634 3.599 0.035 RESID 113 (V): C 178.449 178.449 177.045 1.404 RESID 113 (V): CA 67.193 67.193 66.411 0.782 RESID 113 (V): CB 31.856 31.856 31.274 0.582 RESID 114 (R): N 118.481 118.481 118.364 0.117 RESID 114 (R): HA 3.533 3.533 3.850 -0.317 RESID 114 (R): C 179.350 179.350 178.807 0.543 RESID 114 (R): CA 60.002 60.002 59.561 0.441 RESID 114 (R): CB 30.391 30.391 29.776 0.615 RESID 115 (Q): N 119.179 119.179 117.637 1.542 RESID 115 (Q): HA 4.089 4.089 4.025 0.064 RESID 115 (Q): C 178.700 178.700 177.834 0.866 RESID 115 (Q): CA 58.828 58.828 58.736 0.092 RESID 115 (Q): CB 28.230 28.230 28.331 -0.101 RESID 116 (N): N 120.054 120.054 118.901 1.153 RESID 116 (N): HA 4.334 4.334 4.268 0.066 RESID 116 (N): C 178.100 178.100 177.330 0.770 RESID 116 (N): CA 56.052 56.052 55.880 0.172 RESID 116 (N): CB 37.526 37.526 37.507 0.019 RESID 117 (V): N 122.251 122.251 118.245 4.006 RESID 117 (V): HA 3.699 3.699 3.756 -0.057 RESID 117 (V): C 178.103 178.103 176.726 1.377 RESID 117 (V): CA 66.907 66.907 65.726 1.181 RESID 117 (V): CB 31.575 31.575 31.760 -0.185 RESID 118 (N): N 116.050 116.050 117.308 -1.258 RESID 118 (N): HA 4.434 4.434 4.562 -0.128 RESID 118 (N): C 178.086 178.086 176.903 1.183 RESID 118 (N): CA 56.501 56.501 55.913 0.588 RESID 118 (N): CB 38.954 38.954 38.629 0.325 RESID 119 (K): N 119.425 119.425 119.435 -0.010 RESID 119 (K): HA 4.043 4.043 3.945 0.098 RESID 119 (K): C 178.586 178.586 179.310 -0.724 RESID 119 (K): CA 59.138 59.138 59.658 -0.520 RESID 119 (K): CB 32.884 32.884 32.355 0.529 RESID 120 (H): N 114.200 114.200 115.361 -1.161 RESID 120 (H): HA 5.122 5.122 4.717 0.405 RESID 120 (H): C 175.955 175.955 177.387 -1.432 RESID 120 (H): CA 56.461 56.461 56.434 0.027 RESID 120 (H): CB 31.124 31.124 29.061 2.063 RESID 121 (R): N 122.648 122.648 121.123 1.525 RESID 121 (R): HA 4.262 4.262 4.107 0.155 RESID 121 (R): C 177.934 177.934 177.894 0.040 RESID 121 (R): CA 61.263 61.263 60.733 0.530 RESID 121 (R): CB 30.398 30.398 30.228 0.170 RESID 122 (S): N 112.283 112.283 113.658 -1.375 RESID 122 (S): HA 4.101 4.101 4.304 -0.203 RESID 122 (S): C 176.528 176.528 176.441 0.087 RESID 122 (S): CA 61.974 61.974 61.700 0.274 RESID 122 (S): CB 62.389 62.389 62.838 -0.449 RESID 123 (H): N 121.322 121.322 120.366 0.956 RESID 123 (H): HA 4.086 4.086 4.346 -0.260 RESID 123 (H): C 177.890 177.890 177.783 0.107 RESID 123 (H): CA 59.262 59.262 59.223 0.039 RESID 123 (H): CB 29.235 29.235 29.291 -0.056 RESID 124 (W): N 120.217 120.217 121.220 -1.003 RESID 124 (W): HA 4.188 4.188 3.744 0.444 RESID 124 (W): C 178.275 178.275 178.603 -0.328 RESID 124 (W): CA 60.368 60.368 59.823 0.545 RESID 124 (W): CB 29.688 29.688 29.157 0.531 RESID 125 (K): N 117.737 117.737 117.334 0.403 RESID 125 (K): HA 4.085 4.085 4.027 0.058 RESID 125 (K): C 176.317 176.317 177.273 -0.956 RESID 125 (K): CA 58.549 58.549 58.474 0.075 RESID 125 (K): CB 32.244 32.244 32.261 -0.017 RESID 126 (S): N 111.437 111.437 112.626 -1.189 RESID 126 (S): HA 4.404 4.404 4.398 0.006 RESID 126 (S): C 174.663 174.663 175.342 -0.679 RESID 126 (S): CA 58.816 58.816 59.039 -0.223 RESID 126 (S): CB 64.064 64.064 63.648 0.416 RESID 127 (Q): N 121.065 121.065 120.938 0.127 RESID 127 (Q): HA 4.143 4.143 4.388 -0.245 RESID 127 (Q): C 175.675 175.675 175.277 0.398 RESID 127 (Q): CA 54.598 54.598 55.651 -1.053 RESID 127 (Q): CB 29.016 29.016 29.856 -0.840 RESID 128 (Q): N 122.790 122.790 119.349 3.441 RESID 128 (Q): HA 4.168 4.168 4.338 -0.170 RESID 128 (Q): C 176.252 176.252 178.137 -1.885 RESID 128 (Q): CA 56.279 56.279 57.035 -0.756 RESID 128 (Q): CB 29.123 29.123 28.700 0.423 RESID 129 (L): N 125.901 125.901 120.584 5.317 RESID 129 (L): HA 4.393 4.393 4.173 0.220 RESID 129 (L): C 177.327 177.327 177.264 0.063 RESID 129 (L): CA 54.367 54.367 56.008 -1.641 RESID 129 (L): CB 43.272 43.272 41.794 1.478 RESID 130 (D): N 123.337 123.337 118.052 5.285 RESID 130 (D): HA 4.527 4.527 4.396 0.131 RESID 130 (D): C 177.425 177.425 177.297 0.128 RESID 130 (D): CA 55.088 55.088 56.842 -1.754 RESID 130 (D): CB 41.968 41.968 40.145 1.823 RESID 131 (S): N 117.891 117.891 113.854 4.037 RESID 131 (S): HA 4.202 4.202 4.006 0.196 RESID 131 (S): C 174.632 174.632 174.458 0.174 RESID 131 (S): CA 60.465 60.465 60.356 0.109 RESID 131 (S): CB 63.170 63.170 63.675 -0.505 RESID 132 (N): N 118.046 118.046 112.899 5.147 RESID 132 (N): HA 4.672 4.672 4.591 0.081 RESID 132 (N): C 174.753 174.753 175.155 -0.402 RESID 132 (N): CA 53.673 53.673 52.664 1.009 RESID 132 (N): CB 38.334 38.334 40.067 -1.733 RESID 133 (V): N 121.404 121.404 117.077 4.327 RESID 133 (V): HA 3.787 3.787 3.410 0.377 RESID 133 (V): C 174.893 174.893 174.148 0.745 RESID 133 (V): CA 62.549 62.549 63.788 -1.238 RESID 133 (V): CB 31.879 31.879 31.147 0.732 RESID 134 (T): N 123.751 123.751 116.265 7.486 RESID 134 (T): HA 4.231 4.231 4.254 -0.023 RESID 134 (T): C 173.798 173.798 173.649 0.149 RESID 134 (T): CA 60.795 60.795 61.658 -0.863 RESID 134 (T): CB 69.548 69.548 68.747 0.801 RESID 135 (M): N 126.730 126.730 127.457 -0.727 RESID 135 (M): HA 3.330 3.330 4.024 -0.694 RESID 135 (M): C 172.995 172.995 173.286 -0.291 RESID 135 (M): CA 53.714 53.714 51.747 1.967 RESID 135 (M): CB 32.175 32.175 32.094 0.081 RESID 136 (P): HA 4.071 4.071 4.032 0.039 RESID 136 (P): C 175.496 175.496 176.122 -0.626 RESID 136 (P): CA 61.536 61.536 62.834 -1.298 RESID 136 (P): CB 30.477 30.477 31.572 -1.095 RESID 137 (K): N 120.647 120.647 124.268 -3.621 RESID 137 (K): HA 4.252 4.252 4.124 0.128 RESID 137 (K): C 179.964 179.964 178.486 1.478 RESID 137 (K): CA 56.651 56.651 57.602 -0.951 RESID 137 (K): CB 32.293 32.293 33.478 -1.185 RESID 138 (S): N 118.929 118.929 117.350 1.579 RESID 138 (S): HA 4.170 4.170 4.194 -0.024 RESID 138 (S): C 175.171 175.171 175.339 -0.168 RESID 138 (S): CA 63.324 63.324 60.835 2.489 RESID 138 (S): CB 62.860 62.860 63.168 -0.308 RESID 139 (E): N 117.137 117.137 118.914 -1.777 RESID 139 (E): HA 4.372 4.372 4.224 0.148 RESID 139 (E): C 175.738 175.738 176.511 -0.773 RESID 139 (E): CA 57.543 57.543 57.288 0.254 RESID 139 (E): CB 28.801 28.801 28.897 -0.096 RESID 140 (D): N 121.275 121.275 119.277 1.998 RESID 140 (D): HA 4.626 4.626 4.816 -0.190 RESID 140 (D): C 173.775 173.775 175.985 -2.210 RESID 140 (D): CA 52.445 52.445 53.399 -0.954 RESID 140 (D): CB 39.864 39.864 41.241 -1.377 RESID 141 (E): N 127.790 127.790 121.907 5.883 RESID 141 (E): HA 2.317 2.317 3.858 -1.541 RESID 141 (E): C 177.695 177.695 178.358 -0.663 RESID 141 (E): CA 59.241 59.241 60.194 -0.953 RESID 141 (E): CB 29.779 29.779 29.428 0.351 RESID 142 (E): N 116.405 116.405 119.118 -2.713 RESID 142 (E): HA 3.921 3.921 3.956 -0.035 RESID 142 (E): C 179.454 179.454 178.837 0.617 RESID 142 (E): CA 58.891 58.891 58.351 0.540 RESID 142 (E): CB 29.018 29.018 28.783 0.235 RESID 143 (G): N 108.715 108.715 107.176 1.539 RESID 143 (G): C 177.624 177.624 175.691 1.933 RESID 143 (G): CA 47.291 47.291 46.422 0.869 RESID 144 (W): N 123.257 123.257 123.361 -0.104 RESID 144 (W): HA 4.178 4.178 4.451 -0.273 RESID 144 (W): C 178.411 178.411 178.908 -0.497 RESID 144 (W): CA 61.970 61.970 60.114 1.856 RESID 144 (W): CB 30.110 30.110 29.165 0.945 RESID 145 (K): N 119.430 119.430 118.992 0.438 RESID 145 (K): HA 3.467 3.467 3.958 -0.491 RESID 145 (K): C 177.648 177.648 178.856 -1.208 RESID 145 (K): CA 61.396 61.396 59.535 1.861 RESID 145 (K): CB 32.320 32.320 31.709 0.611 RESID 146 (K): N 116.685 116.685 118.838 -2.153 RESID 146 (K): HA 3.753 3.753 3.977 -0.224 RESID 146 (K): C 179.491 179.491 178.478 1.013 RESID 146 (K): CA 59.467 59.467 58.705 0.762 RESID 146 (K): CB 32.554 32.554 32.180 0.374 RESID 147 (F): N 122.791 122.791 120.492 2.299 RESID 147 (F): HA 4.148 4.148 4.191 -0.043 RESID 147 (F): C 175.416 175.416 176.914 -1.498 RESID 147 (F): CA 61.782 61.782 60.977 0.805 RESID 147 (F): CB 40.396 40.396 39.340 1.056 RESID 148 (C): N 113.276 113.276 115.378 -2.102 RESID 148 (C): HA 4.021 4.021 4.323 -0.302 RESID 148 (C): C 175.146 175.146 176.035 -0.889 RESID 148 (C): CA 62.265 62.265 62.039 0.226 RESID 148 (C): CB 27.880 27.880 27.484 0.396 RESID 149 (L): N 112.756 112.756 118.429 -5.673 RESID 149 (L): HA 4.218 4.218 2.919 1.299 RESID 149 (L): C 177.534 177.534 176.470 1.064 RESID 149 (L): CA 54.252 54.252 55.680 -1.428 RESID 149 (L): CB 41.974 41.974 42.553 -0.579 RESID 150 (G): N 107.092 107.092 105.240 1.852 RESID 150 (G): C 173.375 173.375 173.386 -0.011 RESID 150 (G): CA 44.666 44.666 44.363 0.303 RESID 151 (E): N 118.364 118.364 121.167 -2.803 RESID 152 (K): HA 4.106 4.106 3.947 0.159 RESID 152 (K): C 178.231 178.231 177.190 1.041 RESID 152 (K): CA 58.885 58.885 58.137 0.748 RESID 152 (K): CB 32.213 32.213 30.633 1.580 RESID 153 (L): N 119.657 119.657 114.100 5.557 RESID 153 (L): HA 4.385 4.385 4.116 0.269 RESID 153 (L): C 178.463 178.463 178.453 0.010 RESID 153 (L): CA 56.188 56.188 56.879 -0.691 RESID 153 (L): CB 42.157 42.157 41.060 1.097 RESID 154 (C): N 116.158 116.158 118.694 -2.536 RESID 154 (C): HA 4.548 4.548 4.172 0.376 RESID 154 (C): C 174.526 174.526 175.662 -1.136 RESID 154 (C): CA 60.472 60.472 60.314 0.158 RESID 154 (C): CB 27.945 27.945 27.060 0.885 RESID 155 (A): N 124.147 124.147 121.136 3.011 RESID 155 (A): HA 4.380 4.380 4.281 0.099 RESID 155 (A): C 177.391 177.391 176.389 1.002 RESID 155 (A): CA 52.727 52.727 53.199 -0.471 RESID 155 (A): CB 19.354 19.354 17.506 1.848 RESID 156 (D): N 119.603 119.603 116.400 3.203 RESID 156 (D): HA 4.608 4.608 4.598 0.010 RESID 156 (D): C 176.796 176.796 176.193 0.603 RESID 156 (D): CA 54.630 54.630 55.198 -0.568 RESID 156 (D): CB 41.169 41.169 42.347 -1.178 RESID 157 (G): N 109.205 109.205 105.973 3.232 RESID 157 (G): C 173.865 173.865 174.270 -0.405 RESID 157 (G): CA 45.414 45.414 45.482 -0.068 RESID 158 (A): N 123.588 123.588 121.854 1.734 RESID 158 (A): HA 4.371 4.371 4.443 -0.072 RESID 158 (A): C 177.642 177.642 177.261 0.381 RESID 158 (A): CA 52.464 52.464 52.803 -0.339 RESID 158 (A): CB 19.364 19.364 19.821 -0.457 RESID 159 (V): N 118.925 118.925 119.533 -0.608 RESID 159 (V): HA 4.172 4.172 4.083 0.089 RESID 159 (V): C 176.331 176.331 176.066 0.265 RESID 159 (V): CA 62.091 62.091 60.480 1.611 RESID 159 (V): CB 32.935 32.935 29.954 2.981 RESID 160 (G): N 112.655 112.655 108.938 3.717 RESID 160 (G): C 171.620 171.620 174.179 -2.559 RESID 160 (G): CA 44.473 44.473 44.684 -0.211 RESID 161 (P): HA 4.422 4.422 4.309 0.113 RESID 161 (P): C 176.808 176.808 176.361 0.447 RESID 161 (P): CA 63.101 63.101 64.069 -0.968 RESID 161 (P): CB 32.203 32.203 31.859 0.344 RESID 162 (A): N 124.348 124.348 115.842 8.506 RESID 162 (A): HA 4.380 4.380 4.550 -0.170 RESID 162 (A): C 178.026 178.026 176.931 1.095 RESID 162 (A): CA 52.450 52.450 52.602 -0.152 RESID 162 (A): CB 19.240 19.240 20.270 -1.030 RESID 163 (T): N 113.128 113.128 115.463 -2.335 RESID 163 (T): HA 4.328 4.328 4.510 -0.182 RESID 163 (T): C 174.355 174.355 174.752 -0.397 RESID 163 (T): CA 61.670 61.670 62.697 -1.026 RESID 163 (T): CB 69.971 69.971 69.475 0.496 RESID 164 (N): N 120.319 120.319 121.113 -0.794 RESID 164 (N): HA 4.697 4.697 4.700 -0.003 RESID 164 (N): C 174.988 174.988 174.646 0.342 RESID 164 (N): CA 53.427 53.427 52.944 0.483 RESID 164 (N): CB 38.927 38.927 36.703 2.224 RESID 165 (E): N 120.868 120.868 120.714 0.154 RESID 165 (E): HA 4.289 4.289 4.275 0.014 RESID 165 (E): C 176.177 176.177 175.381 0.796 RESID 165 (E): CA 56.577 56.577 57.382 -0.805 RESID 165 (E): CB 30.417 30.417 30.016 0.401 RESID 166 (S): N 117.833 117.833 112.302 5.531 RESID 166 (S): HA 4.740 4.740 4.783 -0.043 RESID 166 (S): C 172.694 172.694 172.485 0.209 RESID 166 (S): CA 56.198 56.198 57.052 -0.854 RESID 166 (S): CB 63.407 63.407 63.703 -0.296 RESID 167 (P): HA 4.429 4.429 4.304 0.125 RESID 167 (P): C 177.265 177.265 176.723 0.542 RESID 167 (P): CA 63.422 63.422 64.305 -0.883 RESID 167 (P): CB 32.082 32.082 31.925 0.157 RESID 168 (G): N 108.837 108.837 105.076 3.761 RESID 168 (G): C 173.590 173.590 174.549 -0.959 RESID 168 (G): CA 45.059 45.059 45.060 -0.001 RESID 169 (I): N 119.691 119.691 117.117 2.574 RESID 169 (I): HA 4.001 4.001 4.373 -0.372 RESID 169 (I): C 175.275 175.275 174.371 0.904 RESID 169 (I): CA 60.878 60.878 59.546 1.332 RESID 169 (I): CB 38.625 38.625 40.293 -1.668 RESID 170 (D): N 124.583 124.583 118.439 6.144 RESID 170 (D): HA 4.552 4.552 4.333 0.219 RESID 170 (D): C 176.515 176.515 175.813 0.702 RESID 170 (D): CA 53.250 53.250 53.403 -0.153 RESID 170 (D): CB 40.985 40.985 43.114 -2.129 RESID 171 (Y): N 122.414 122.414 121.232 1.182 RESID 171 (Y): HA 4.135 4.135 4.229 -0.094 RESID 171 (Y): C 177.214 177.214 177.139 0.075 RESID 171 (Y): CA 58.577 58.577 58.276 0.301 RESID 171 (Y): CB 36.911 36.911 37.869 -0.958 RESID 172 (V): N 120.335 120.335 118.659 1.676 RESID 172 (V): HA 3.829 3.829 3.928 -0.099 RESID 172 (V): CA 64.861 64.861 63.309 1.552 RESID 172 (V): CB 31.768 31.768 29.736 2.032 RESID 173 (Q): N 118.304 118.304 115.955 2.349 RESID 173 (Q): HA 4.200 4.200 4.261 -0.061 RESID 173 (Q): CA 57.939 57.939 56.019 1.920 RESID 173 (Q): CB 29.689 29.689 28.162 1.528 RESID 174 (I): N 114.015 114.015 119.813 -5.798 RESID 174 (I): HA 4.394 4.394 4.361 0.033 RESID 174 (I): C 175.688 175.688 176.472 -0.784 RESID 174 (I): CA 61.928 61.928 62.070 -0.142 RESID 174 (I): CB 39.316 39.316 39.679 -0.363 RESID 175 (G): N 112.321 112.321 107.580 4.741 RESID 175 (G): C 172.615 172.615 172.351 0.264 RESID 175 (G): CA 44.282 44.282 44.956 -0.674 RESID 176 (F): N 122.188 122.188 121.762 0.426 RESID 176 (F): HA 4.188 4.188 4.899 -0.711 RESID 176 (F): C 176.978 176.978 174.259 2.719 RESID 176 (F): CB 38.848 38.848 39.773 -0.925 RESID 178 (P): C 174.133 174.133 175.959 -1.826 RESID 178 (P): CA 61.575 61.575 63.353 -1.778 RESID 178 (P): CB 25.894 25.894 32.450 -6.556 RESID 179 (L): N 123.609 123.609 121.010 2.599 RESID 179 (L): HA 3.950 3.950 4.760 -0.810 RESID 179 (L): C 178.367 178.367 177.337 1.030 RESID 179 (L): CA 54.063 54.063 53.598 0.465 RESID 179 (L): CB 40.990 40.990 45.656 -4.666 RESID 180 (L): N 128.572 128.572 119.799 8.773 RESID 180 (L): HA 3.828 3.828 3.987 -0.159 RESID 180 (L): CA 58.807 58.807 58.067 0.740 RESID 180 (L): CB 40.276 40.276 41.932 -1.656 RESID 181 (S): C 174.642 174.642 176.228 -1.586 RESID 181 (S): CA 60.987 60.987 60.958 0.029 RESID 181 (S): CB 61.741 61.741 61.594 0.147 RESID 182 (I): N 119.605 119.605 121.711 -2.106 RESID 182 (I): HA 4.149 4.149 3.650 0.499 RESID 182 (I): C 177.877 177.877 177.433 0.444 RESID 182 (I): CA 64.361 64.361 65.079 -0.718 RESID 182 (I): CB 39.646 39.646 38.226 1.420 RESID 183 (V): N 110.797 110.797 119.018 -8.221 RESID 183 (V): HA 4.243 4.243 3.634 0.609 RESID 183 (V): C 179.893 179.893 177.192 2.701 RESID 183 (V): CA 65.075 65.075 66.369 -1.294 RESID 183 (V): CB 30.986 30.986 31.218 -0.232 RESID 184 (S): N 115.563 115.563 111.565 3.998 RESID 184 (S): HA 4.174 4.174 4.265 -0.091 RESID 184 (S): C 173.984 173.984 175.360 -1.376 RESID 184 (S): CA 62.253 62.253 60.631 1.622 RESID 184 (S): CB 63.338 63.338 63.383 -0.045 RESID 185 (R): N 116.202 116.202 120.924 -4.722 RESID 185 (R): HA 4.243 4.243 4.302 -0.059 RESID 185 (R): C 176.021 176.021 176.453 -0.432 RESID 185 (R): CA 56.203 56.203 56.145 0.058 RESID 185 (R): CB 31.515 31.515 31.000 0.515 RESID 186 (M): N 119.479 119.479 119.601 -0.122 RESID 186 (M): HA 4.416 4.416 4.422 -0.006 RESID 186 (M): C 175.734 175.734 175.116 0.618 RESID 186 (M): CA 55.830 55.830 56.514 -0.684 RESID 186 (M): CB 34.738 34.738 33.593 1.145 RESID 187 (N): N 123.186 123.186 120.130 3.056 RESID 187 (N): HA 4.750 4.750 4.632 0.118 RESID 187 (N): C 175.022 175.022 176.672 -1.650 RESID 187 (N): CA 51.625 51.625 54.352 -2.727 RESID 187 (N): CB 37.533 37.533 39.483 -1.950 RESID 188 (Q): N 117.929 117.929 125.493 -7.564 RESID 188 (Q): HA 3.893 3.893 4.014 -0.121 RESID 188 (Q): C 178.714 178.714 177.465 1.249 RESID 188 (Q): CA 59.063 59.063 59.841 -0.778 RESID 188 (Q): CB 28.347 28.347 28.835 -0.488 RESID 189 (A): N 123.962 123.962 119.825 4.137 RESID 189 (A): HA 4.044 4.044 4.137 -0.093 RESID 189 (A): C 180.198 180.198 179.558 0.640 RESID 189 (A): CA 55.111 55.111 54.727 0.384 RESID 189 (A): CB 17.659 17.659 18.244 -0.585 RESID 190 (T): N 117.279 117.279 114.879 2.400 RESID 190 (T): HA 3.710 3.710 3.853 -0.143 RESID 190 (T): C 174.750 174.750 176.606 -1.856 RESID 190 (T): CA 67.393 67.393 65.727 1.666 RESID 190 (T): CB 68.105 68.105 68.662 -0.557 RESID 191 (V): N 122.239 122.239 120.324 1.915 RESID 191 (V): HA 3.186 3.186 3.710 -0.524 RESID 191 (V): C 176.882 176.882 177.381 -0.499 RESID 191 (V): CA 67.527 67.527 66.120 1.407 RESID 191 (V): CB 32.123 32.123 31.596 0.527 RESID 192 (T): N 111.894 111.894 114.163 -2.269 RESID 192 (T): HA 3.459 3.459 4.004 -0.545 RESID 192 (T): C 175.666 175.666 176.675 -1.009 RESID 192 (T): CA 67.533 67.533 66.980 0.553 RESID 192 (T): CB 68.248 68.248 68.447 -0.199 RESID 193 (S): N 118.686 118.686 117.899 0.787 RESID 193 (S): HA 3.713 3.713 4.271 -0.558 RESID 193 (S): C 173.226 173.226 177.096 -3.870 RESID 193 (S): CA 62.746 62.746 61.279 1.467 RESID 193 (S): CB 68.162 68.162 62.078 6.084 RESID 194 (V): N 120.000 120.000 122.981 -2.981 RESID 194 (V): HA 2.900 2.900 3.762 -0.862 RESID 194 (V): C 177.845 177.845 177.358 0.487 RESID 194 (V): CA 66.958 66.958 66.233 0.726 RESID 194 (V): CB 30.114 30.114 31.709 -1.595 RESID 195 (L): N 120.329 120.329 118.952 1.377 RESID 195 (L): HA 3.821 3.821 4.086 -0.265 RESID 195 (L): C 178.974 178.974 178.521 0.453 RESID 195 (L): CA 58.551 58.551 57.240 1.311 RESID 195 (L): CB 41.636 41.636 41.694 -0.058 RESID 196 (E): N 122.806 122.806 119.970 2.836 RESID 196 (E): HA 4.399 4.399 4.033 0.366 RESID 196 (E): C 178.134 178.134 178.676 -0.542 RESID 196 (E): CA 59.992 59.992 59.495 0.497 RESID 196 (E): CB 28.155 28.155 29.630 -1.475 RESID 197 (Y): N 120.410 120.410 120.617 -0.207 RESID 197 (Y): HA 4.657 4.657 4.266 0.391 RESID 197 (Y): C 179.872 179.872 177.708 2.164 RESID 197 (Y): CA 57.821 57.821 61.251 -3.430 RESID 197 (Y): CB 36.786 36.786 38.674 -1.888 RESID 198 (L): N 117.434 117.434 119.256 -1.822 RESID 198 (L): HA 4.226 4.226 3.707 0.519 RESID 198 (L): C 179.537 179.537 178.573 0.964 RESID 198 (L): CA 57.633 57.633 57.353 0.280 RESID 198 (L): CB 40.866 40.866 41.565 -0.699 RESID 199 (S): N 117.148 117.148 113.662 3.486 RESID 199 (S): HA 4.345 4.345 4.103 0.242 RESID 199 (S): C 177.663 177.663 177.199 0.464 RESID 199 (S): CA 62.939 62.939 61.465 1.474 RESID 199 (S): CB 62.782 62.782 62.679 0.103 RESID 200 (N): N 122.493 122.493 121.327 1.166 RESID 200 (N): HA 4.533 4.533 4.504 0.029 RESID 200 (N): C 178.804 178.804 176.677 2.127 RESID 200 (N): CA 55.638 55.638 55.642 -0.004 RESID 200 (N): CB 36.952 36.952 38.057 -1.105 RESID 201 (W): N 122.614 122.614 119.924 2.690 RESID 201 (W): HA 4.282 4.282 4.256 0.026 RESID 201 (W): C 177.974 177.974 177.254 0.720 RESID 201 (W): CA 61.575 61.575 59.222 2.353 RESID 201 (W): CB 29.515 29.515 30.002 -0.487 RESID 202 (F): N 117.552 117.552 116.066 1.486 RESID 202 (F): HA 4.523 4.523 3.941 0.582 RESID 202 (F): C 176.984 176.984 175.127 1.857 RESID 202 (F): CA 55.453 55.453 60.756 -5.303 RESID 202 (F): CB 34.368 34.368 37.818 -3.450 RESID 203 (G): N 105.565 105.565 107.043 -1.478 RESID 203 (G): C 173.537 173.537 173.739 -0.202 RESID 203 (G): CA 46.927 46.927 45.496 1.431 RESID 204 (E): N 114.625 114.625 117.803 -3.178 RESID 204 (E): HA 4.474 4.474 4.036 0.438 RESID 204 (E): C 175.819 175.819 175.552 0.267 RESID 204 (E): CA 55.343 55.343 57.618 -2.275 RESID 204 (E): CB 31.802 31.802 28.867 2.935 RESID 205 (R): N 120.645 120.645 123.693 -3.048 RESID 205 (R): HA 4.474 4.474 4.092 0.382 RESID 205 (R): C 173.825 173.825 175.295 -1.470 RESID 205 (R): CA 54.214 54.214 55.992 -1.778 RESID 205 (R): CB 32.010 32.010 29.889 2.121 RESID 206 (D): N 116.772 116.772 121.786 -5.014 RESID 206 (D): HA 4.815 4.815 3.941 0.874 RESID 206 (D): C 175.551 175.551 175.734 -0.183 RESID 206 (D): CA 52.886 52.886 53.679 -0.793 RESID 206 (D): CB 42.347 42.347 41.443 0.904 RESID 207 (F): N 119.579 119.579 116.660 2.919 RESID 207 (F): HA 4.032 4.032 4.120 -0.088 RESID 207 (F): C 174.703 174.703 173.432 1.271 RESID 207 (F): CA 60.171 60.171 58.373 1.798 RESID 207 (F): CB 40.892 40.892 38.493 2.399 RESID 208 (T): N 116.552 116.552 120.030 -3.478 RESID 208 (T): HA 4.891 4.891 4.514 0.377 RESID 208 (T): C 173.413 173.413 172.856 0.557 RESID 208 (T): CA 57.953 57.953 60.986 -3.033 RESID 208 (T): CB 70.342 70.342 70.098 0.244 RESID 209 (P): HA 4.251 4.251 4.251 0.000 RESID 209 (P): C 177.241 177.241 177.585 -0.344 RESID 209 (P): CA 65.267 65.267 64.897 0.370 RESID 209 (P): CB 32.154 32.154 31.777 0.377 RESID 210 (E): N 115.808 115.808 118.906 -3.098 RESID 210 (E): HA 3.852 3.852 4.129 -0.277 RESID 210 (E): C 179.293 179.293 178.454 0.839 RESID 210 (E): CA 61.174 61.174 58.758 2.416 RESID 210 (E): CB 28.343 28.343 29.652 -1.309 RESID 211 (L): N 117.946 117.946 120.837 -2.891 RESID 211 (L): HA 3.848 3.848 4.112 -0.264 RESID 211 (L): C 178.109 178.109 178.618 -0.509 RESID 211 (L): CA 57.588 57.588 58.169 -0.581 RESID 211 (L): CB 41.805 41.805 41.938 -0.133 RESID 212 (G): N 106.403 106.403 105.402 1.001 RESID 212 (G): C 174.564 174.564 175.654 -1.090 RESID 212 (G): CA 48.868 48.868 47.308 1.560 RESID 213 (R): N 118.309 118.309 122.610 -4.301 RESID 213 (R): HA 2.890 2.890 4.401 -1.511 RESID 213 (R): C 179.327 179.327 178.023 1.304 RESID 213 (R): CA 59.772 59.772 59.305 0.467 RESID 213 (R): CB 29.460 29.460 30.288 -0.828 RESID 214 (W): N 118.741 118.741 120.653 -1.912 RESID 214 (W): HA 3.958 3.958 4.274 -0.316 RESID 214 (W): C 178.237 178.237 177.665 0.572 RESID 214 (W): CA 62.810 62.810 59.105 3.704 RESID 214 (W): CB 30.051 30.051 30.435 -0.384 RESID 215 (L): N 117.952 117.952 121.442 -3.490 RESID 215 (L): HA 4.011 4.011 3.718 0.293 RESID 215 (L): C 178.146 178.146 178.177 -0.031 RESID 215 (L): CA 58.689 58.689 58.717 -0.028 RESID 215 (L): CB 42.080 42.080 41.899 0.181 RESID 216 (Y): N 117.989 117.989 116.269 1.720 RESID 216 (Y): HA 3.802 3.802 4.117 -0.315 RESID 216 (Y): C 176.129 176.129 176.860 -0.731 RESID 216 (Y): CA 62.616 62.616 59.876 2.740 RESID 216 (Y): CB 40.457 40.457 36.963 3.494 RESID 217 (A): N 119.701 119.701 121.711 -2.010 RESID 217 (A): HA 3.903 3.903 3.642 0.261 RESID 217 (A): C 179.065 179.065 179.028 0.037 RESID 217 (A): CA 55.265 55.265 54.077 1.188 RESID 217 (A): CB 20.303 20.303 17.220 3.083 RESID 218 (L): N 116.571 116.571 117.999 -1.428 RESID 218 (L): HA 4.018 4.018 3.797 0.221 RESID 218 (L): C 179.727 179.727 179.177 0.550 RESID 218 (L): CA 58.455 58.455 57.709 0.746 RESID 218 (L): CB 41.090 41.090 41.556 -0.466 RESID 219 (L): N 117.767 117.767 119.984 -2.217 RESID 219 (L): HA 4.033 4.033 3.864 0.169 RESID 219 (L): C 179.957 179.957 179.012 0.945 RESID 219 (L): CA 58.289 58.289 57.777 0.512 RESID 219 (L): CB 41.198 41.198 40.858 0.341 RESID 220 (A): N 120.157 120.157 119.812 0.345 RESID 220 (A): HA 3.634 3.634 4.104 -0.470 RESID 220 (A): C 177.257 177.257 177.803 -0.546 RESID 220 (A): CA 54.629 54.629 54.403 0.226 RESID 220 (A): CB 17.526 17.526 18.070 -0.544 RESID 221 (C): N 112.095 112.095 114.954 -2.859 RESID 221 (C): HA 4.215 4.215 4.439 -0.224 RESID 221 (C): C 175.443 175.443 174.237 1.206 RESID 221 (C): CA 60.730 60.730 58.385 2.345 RESID 221 (C): CB 29.176 29.176 27.953 1.223 RESID 222 (L): N 123.837 123.837 123.174 0.663 RESID 222 (L): HA 4.443 4.443 4.337 0.106 RESID 222 (L): C 176.700 176.700 176.416 0.284 RESID 222 (L): CA 55.541 55.541 55.026 0.515 RESID 222 (L): CB 43.127 43.127 42.568 0.559 RESID 223 (E): N 127.156 127.156 124.377 2.779 RESID 223 (E): HA 4.287 4.287 4.410 -0.123 RESID 223 (E): C 175.048 175.048 177.291 -2.243 RESID 223 (E): CA 56.599 56.599 55.784 0.815 RESID 223 (E): CB 30.868 30.868 30.498 0.370 RESID 224 (K): N 119.284 119.284 119.963 -0.679 RESID 224 (K): HA 4.442 4.442 4.186 0.256 RESID 224 (K): C 175.151 175.151 175.803 -0.652 RESID 224 (K): CA 54.211 54.211 58.635 -4.424 RESID 224 (K): CB 33.633 33.633 31.258 2.375 RESID 225 (P): HA 4.512 4.512 4.446 0.066 RESID 225 (P): C 175.713 175.713 176.298 -0.585 RESID 225 (P): CA 61.820 61.820 63.061 -1.241 RESID 225 (P): CB 34.313 34.313 32.084 2.229 RESID 226 (L): N 122.647 122.647 123.182 -0.535 RESID 226 (L): HA 4.365 4.365 4.547 -0.182 RESID 226 (L): C 178.558 178.558 176.568 1.990 RESID 226 (L): CA 55.079 55.079 53.807 1.272 RESID 226 (L): CB 42.583 42.583 42.831 -0.248 RESID 227 (L): N 125.533 125.533 124.949 0.584 RESID 227 (L): HA 4.563 4.563 4.602 -0.039 RESID 227 (L): C 176.406 176.406 176.754 -0.348 RESID 227 (L): CA 53.812 53.812 53.159 0.653 RESID 227 (L): CB 40.202 40.202 41.837 -1.635 RESID 228 (P): HA 4.295 4.295 4.222 0.073 RESID 228 (P): C 179.449 179.449 178.709 0.740 RESID 228 (P): CA 66.350 66.350 65.849 0.501 RESID 228 (P): CB 31.957 31.957 31.982 -0.025 RESID 229 (E): N 116.897 116.897 117.775 -0.878 RESID 229 (E): HA 4.121 4.121 4.136 -0.015 RESID 229 (E): C 178.771 178.771 178.247 0.524 RESID 229 (E): CA 59.886 59.886 59.428 0.458 RESID 229 (E): CB 28.516 28.516 29.005 -0.489 RESID 230 (A): N 121.490 121.490 123.104 -1.614 RESID 230 (A): HA 4.063 4.063 3.949 0.114 RESID 230 (A): C 178.464 178.464 179.613 -1.149 RESID 230 (A): CA 54.786 54.786 55.086 -0.299 RESID 230 (A): CB 19.294 19.294 17.966 1.328 RESID 231 (H): N 118.035 118.035 116.631 1.404 RESID 231 (H): HA 4.003 4.003 4.176 -0.173 RESID 231 (H): C 176.548 176.548 178.641 -2.093 RESID 231 (H): CA 60.035 60.035 58.482 1.553 RESID 231 (H): CB 30.636 30.636 29.590 1.046 RESID 232 (S): N 111.430 111.430 116.758 -5.328 RESID 232 (S): HA 4.055 4.055 4.083 -0.028 RESID 232 (S): C 177.604 177.604 176.522 1.082 RESID 232 (S): CA 61.562 61.562 62.148 -0.586 RESID 232 (S): CB 62.659 62.659 63.275 -0.616 RESID 233 (L): N 121.487 121.487 121.082 0.405 RESID 233 (L): HA 4.124 4.124 4.038 0.086 RESID 233 (L): C 179.954 179.954 178.641 1.313 RESID 233 (L): CA 57.882 57.882 57.763 0.119 RESID 233 (L): CB 42.690 42.690 41.787 0.903 RESID 234 (I): N 113.730 113.730 115.783 -2.053 RESID 234 (I): HA 4.022 4.022 3.526 0.496 RESID 234 (I): C 177.628 177.628 177.842 -0.214 RESID 234 (I): CA 65.837 65.837 64.616 1.221 RESID 234 (I): CB 36.769 36.769 37.120 -0.351 RESID 235 (R): N 121.994 121.994 119.308 2.686 RESID 235 (R): HA 3.812 3.812 3.942 -0.130 RESID 235 (R): C 178.236 178.236 179.005 -0.769 RESID 235 (R): CA 60.358 60.358 59.666 0.692 RESID 236 (Q): N 119.391 119.391 118.070 1.321 RESID 236 (Q): HA 4.035 4.035 4.107 -0.072 RESID 236 (Q): C 178.759 178.759 178.788 -0.029 RESID 236 (Q): CA 58.802 58.802 58.806 -0.004 RESID 236 (Q): CB 28.119 28.119 28.413 -0.294 RESID 237 (L): N 121.178 121.178 116.550 4.628 RESID 237 (L): HA 4.347 4.347 4.151 0.196 RESID 237 (L): C 179.032 179.032 178.724 0.308 RESID 237 (L): CA 58.030 58.030 57.582 0.448 RESID 237 (L): CB 42.065 42.065 40.684 1.381 RESID 238 (A): N 121.754 121.754 122.756 -1.002 RESID 238 (A): HA 3.951 3.951 3.961 -0.010 RESID 238 (A): C 179.520 179.520 179.725 -0.205 RESID 238 (A): CA 55.894 55.894 55.042 0.852 RESID 238 (A): CB 18.162 18.162 18.150 0.012 RESID 239 (R): N 118.120 118.120 116.255 1.865 RESID 239 (R): HA 4.010 4.010 4.066 -0.056 RESID 239 (R): C 179.055 179.055 178.873 0.182 RESID 239 (R): CA 59.883 59.883 59.166 0.717 RESID 239 (R): CB 29.546 29.546 30.183 -0.637 RESID 240 (R): N 121.372 121.372 118.753 2.619 RESID 240 (R): C 178.491 178.491 178.096 0.395 RESID 240 (R): CA 57.808 57.808 58.296 -0.488 RESID 241 (C): N 116.184 116.184 118.102 -1.918 RESID 241 (C): HA 4.178 4.178 4.246 -0.068 RESID 241 (C): C 176.551 176.551 176.594 -0.043 RESID 241 (C): CA 64.845 64.845 62.389 2.456 RESID 241 (C): CB 27.364 27.364 26.529 0.835 RESID 242 (S): N 114.697 114.697 115.070 -0.373 RESID 242 (S): HA 3.986 3.986 4.200 -0.214 RESID 242 (S): CA 62.000 62.000 61.517 0.483 RESID 242 (S): CB 62.769 62.769 62.796 -0.027 RESID 243 (E): N 122.380 122.380 122.530 -0.150 RESID 243 (E): HA 4.023 4.023 4.144 -0.121 RESID 243 (E): C 179.484 179.484 179.040 0.444 RESID 243 (E): CA 59.394 59.394 58.921 0.473 RESID 243 (E): CB 30.009 30.009 29.385 0.624 RESID 244 (V): N 118.336 118.336 119.780 -1.444 RESID 244 (V): HA 3.723 3.723 3.798 -0.075 RESID 244 (V): C 178.304 178.304 177.330 0.974 RESID 244 (V): CA 65.967 65.967 64.420 1.547 RESID 244 (V): CB 31.601 31.601 31.821 -0.220 RESID 245 (R): N 120.212 120.212 119.362 0.850 RESID 245 (R): HA 3.728 3.728 3.954 -0.227 RESID 245 (R): C 177.255 177.255 178.492 -1.237 RESID 245 (R): CA 59.586 59.586 59.549 0.037 RESID 245 (R): CB 30.794 30.794 29.996 0.798 RESID 246 (L): N 116.383 116.383 116.734 -0.351 RESID 246 (L): HA 4.189 4.189 4.144 0.045 RESID 246 (L): C 178.279 178.279 177.696 0.583 RESID 246 (L): CA 56.764 56.764 57.015 -0.251 RESID 246 (L): CB 42.330 42.330 42.212 0.118 RESID 247 (L): N 117.433 117.433 116.025 1.408 RESID 247 (L): HA 4.339 4.339 4.256 0.083 RESID 247 (L): C 177.930 177.930 177.441 0.489 RESID 247 (L): CA 55.024 55.024 55.129 -0.105 RESID 247 (L): CB 42.254 42.254 42.326 -0.072 RESID 248 (V): N 118.009 118.009 115.487 2.522 RESID 248 (V): HA 4.007 4.007 3.641 0.366 RESID 248 (V): C 176.093 176.093 175.910 0.183 RESID 248 (V): CA 62.753 62.753 63.309 -0.556 RESID 248 (V): CB 32.142 32.142 32.225 -0.083 RESID 249 (D): N 123.889 123.889 121.714 2.175 RESID 249 (D): HA 4.639 4.639 4.536 0.103 RESID 249 (D): C 176.171 176.171 175.603 0.568 RESID 249 (D): CA 55.031 55.031 54.616 0.415 RESID 249 (D): CB 42.089 42.089 41.301 0.788 RESID 250 (S): N 113.509 113.509 111.186 2.323 RESID 250 (S): HA 4.592 4.592 4.373 0.219 RESID 250 (S): C 174.673 174.673 173.619 1.054 RESID 250 (S): CA 57.626 57.626 57.713 -0.087 RESID 250 (S): CB 64.536 64.536 64.163 0.373 RESID 251 (K): N 123.089 123.089 121.842 1.247 RESID 251 (K): HA 4.065 4.065 4.170 -0.105 RESID 251 (K): C 175.837 175.837 177.067 -1.230 RESID 251 (K): CA 57.490 57.490 58.380 -0.890 RESID 251 (K): CB 32.100 32.100 32.449 -0.349 RESID 252 (D): N 117.431 117.431 118.310 -0.879 RESID 252 (D): HA 4.624 4.624 4.617 0.007 RESID 252 (D): C 175.468 175.468 176.310 -0.842 RESID 252 (D): CA 54.110 54.110 54.807 -0.697 RESID 252 (D): CB 41.098 41.098 40.202 0.896 RESID 253 (D): N 122.247 122.247 119.559 2.688 RESID 253 (D): HA 4.452 4.452 4.361 0.091 RESID 253 (D): CA 55.120 55.120 55.641 -0.521 RESID 253 (D): CB 43.601 43.601 40.918 2.683 RESID 254 (E): N 126.031 126.031 113.789 12.242 RESID 254 (E): CA 58.628 58.628 59.334 -0.706 RESID 254 (E): CB 29.695 29.695 27.848 1.847 RESID 255 (R): N 119.113 119.113 118.706 0.407 RESID 255 (R): HA 4.187 4.187 4.357 -0.170 RESID 255 (R): C 177.334 177.334 177.782 -0.448 RESID 255 (R): CA 58.540 58.540 57.634 0.906 RESID 256 (V): N 116.595 116.595 121.568 -4.973 RESID 256 (V): HA 3.325 3.325 3.716 -0.391 RESID 256 (V): CA 69.497 69.497 68.417 1.080 RESID 256 (V): CB 29.501 29.501 30.100 -0.599 RESID 257 (P): HA 3.578 3.578 4.215 -0.637 RESID 257 (P): C 177.704 177.704 178.246 -0.542 RESID 257 (P): CA 66.171 66.171 66.514 -0.343 RESID 257 (P): CB 31.669 31.669 30.742 0.927 RESID 258 (A): N 117.252 117.252 120.291 -3.039 RESID 258 (A): HA 3.950 3.950 4.095 -0.145 RESID 258 (A): C 179.046 179.046 180.047 -1.001 RESID 258 (A): CA 55.122 55.122 55.057 0.065 RESID 258 (A): CB 21.015 21.015 18.171 2.844 RESID 259 (L): N 117.741 117.741 119.562 -1.821 RESID 259 (L): HA 3.759 3.759 3.931 -0.172 RESID 259 (L): C 178.676 178.676 179.086 -0.410 RESID 259 (L): CA 58.027 58.027 58.573 -0.546 RESID 259 (L): CB 41.256 41.256 41.532 -0.276 RESID 260 (N): N 116.085 116.085 117.414 -1.329 RESID 260 (N): HA 4.182 4.182 4.460 -0.278 RESID 260 (N): C 178.872 178.872 177.847 1.025 RESID 260 (N): CA 55.750 55.750 55.889 -0.139 RESID 260 (N): CB 37.615 37.615 38.614 -0.999 RESID 261 (L): N 122.547 122.547 121.389 1.158 RESID 261 (L): HA 4.163 4.163 4.104 0.059 RESID 261 (L): C 176.074 176.074 178.122 -2.048 RESID 261 (L): CA 54.422 54.422 57.899 -3.477 RESID 261 (L): CB 41.084 41.084 42.197 -1.113 RESID 262 (L): N 118.924 118.924 119.401 -0.477 RESID 262 (L): HA 3.913 3.913 4.056 -0.143 RESID 262 (L): C 178.947 178.947 178.927 0.020 RESID 262 (L): CA 58.994 58.994 57.437 1.557 RESID 262 (L): CB 42.038 42.038 40.843 1.195 RESID 263 (I): N 117.776 117.776 118.714 -0.938 RESID 263 (I): HA 3.429 3.429 3.893 -0.464 RESID 263 (I): C 178.496 178.496 177.976 0.520 RESID 263 (I): CA 66.981 66.981 63.938 3.043 RESID 263 (I): CB 39.130 39.130 36.272 2.858 RESID 264 (C): N 121.278 121.278 119.814 1.464 RESID 264 (C): HA 4.395 4.395 4.255 0.140 RESID 264 (C): C 176.124 176.124 177.018 -0.894 RESID 264 (C): CA 61.571 61.571 61.810 -0.239 RESID 264 (C): CB 25.955 25.955 27.330 -1.375 RESID 265 (L): N 118.506 118.506 122.235 -3.729 RESID 265 (L): HA 3.963 3.963 3.966 -0.003 RESID 265 (L): C 180.274 180.274 178.866 1.408 RESID 265 (L): CA 58.427 58.427 57.742 0.685 RESID 265 (L): CB 40.785 40.785 41.825 -1.040 RESID 266 (V): N 118.351 118.351 118.632 -0.281 RESID 266 (V): HA 3.813 3.813 3.659 0.154 RESID 266 (V): CA 68.205 68.205 67.080 1.125 RESID 266 (V): CB 32.256 32.256 31.022 1.234 RESID 267 (S): N 112.360 112.360 114.509 -2.149 RESID 267 (S): HA 4.051 4.051 4.405 -0.354 RESID 267 (S): C 175.589 175.589 176.112 -0.523 RESID 267 (S): CA 60.618 60.618 61.627 -1.009 RESID 267 (S): CB 63.778 63.778 62.913 0.866 RESID 268 (R): N 116.867 116.867 120.466 -3.599 RESID 268 (R): HA 4.580 4.580 4.230 0.350 RESID 268 (R): C 177.681 177.681 178.473 -0.792 RESID 268 (R): CA 56.455 56.455 58.591 -2.136 RESID 268 (R): CB 31.050 31.050 30.599 0.451 RESID 269 (Y): N 119.113 119.113 120.731 -1.618 RESID 269 (Y): HA 4.297 4.297 4.240 0.057 RESID 269 (Y): C 175.992 175.992 177.161 -1.169 RESID 269 (Y): CA 61.927 61.927 61.114 0.813 RESID 269 (Y): CB 39.007 39.007 39.004 0.003 RESID 270 (F): N 113.253 113.253 120.026 -6.773 RESID 270 (F): HA 4.473 4.473 4.579 -0.106 RESID 270 (F): C 175.642 175.642 175.543 0.099 RESID 270 (F): CA 59.203 59.203 57.749 1.454 RESID 270 (F): CB 38.372 38.372 39.445 -1.073 RESID 271 (D): N 112.615 112.615 115.072 -2.457 RESID 271 (D): HA 4.346 4.346 4.038 0.308 RESID 271 (D): C 175.421 175.421 175.995 -0.574 RESID 271 (D): CA 56.329 56.329 55.977 0.351 RESID 271 (D): CB 39.489 39.489 38.758 0.731 RESID 272 (Q): N 118.604 118.604 122.630 -4.026 RESID 272 (Q): HA 4.756 4.756 3.837 0.919 RESID 272 (Q): C 176.580 176.580 176.869 -0.289 RESID 272 (Q): CA 52.056 52.056 55.966 -3.910 RESID 272 (Q): CB 26.224 26.224 28.150 -1.926 RESID 273 (R): N 120.769 120.769 124.942 -4.173 RESID 273 (R): HA 3.877 3.877 4.236 -0.359 RESID 273 (R): C 177.294 177.294 177.301 -0.007 RESID 273 (R): CA 59.150 59.150 57.034 2.116 RESID 273 (R): CB 30.249 30.249 29.329 0.919 RESID 274 (D): N 116.531 116.531 120.264 -3.733 RESID 274 (D): HA 4.394 4.394 4.539 -0.145 RESID 274 (D): C 176.287 176.287 177.159 -0.872 RESID 274 (D): CA 55.013 55.013 56.696 -1.683 RESID 274 (D): CB 38.743 38.743 39.959 -1.216 RESID 275 (L): N 119.449 119.449 118.446 1.003 RESID 275 (L): HA 4.422 4.422 4.393 0.029 RESID 275 (L): C 175.775 175.775 176.076 -0.301 RESID 275 (L): CA 53.986 53.986 54.144 -0.158 RESID 275 (L): CB 41.189 41.189 42.499 -1.310 RESID 276 (A): N 120.138 120.138 121.721 -1.583 RESID 276 (A): HA 4.193 4.193 4.426 -0.233 RESID 276 (A): C 178.151 178.151 177.429 0.722 RESID 276 (A): CA 52.193 52.193 51.093 1.100 RESID 276 (A): CB 19.789 19.789 20.667 -0.878 RESID 277 (D): N 120.481 120.481 118.592 1.889 RESID 277 (D): HA 4.675 4.675 4.636 0.039 RESID 277 (D): C 175.832 175.832 175.647 0.185 RESID 277 (D): CA 54.497 54.497 53.815 0.682 RESID 277 (D): CB 41.128 41.128 38.805 2.323 RESID 278 (E): N 125.411 125.411 120.332 5.079 RESID 278 (E): HA 4.724 4.724 4.425 0.299 RESID 278 (E): C 174.468 174.468 175.647 -1.179 RESID 278 (E): CA 53.412 53.412 53.872 -0.460 RESID 278 (E): CB 30.265 30.265 29.454 0.810 RESID 279 (P): HA 4.401 4.401 4.356 0.044 RESID 279 (P): C 176.774 176.774 176.947 -0.173 RESID 279 (P): CA 63.222 63.222 64.484 -1.262 RESID 279 (P): CB 32.237 32.237 32.105 0.132 RESID 280 (S): N 115.767 115.767 110.164 5.603 RESID 280 (S): HA 4.400 4.400 4.559 -0.159 RESID 280 (S): C 174.367 174.367 173.343 1.024 RESID 280 (S): CA 58.311 58.311 58.381 -0.070 RESID 280 (S): CB 63.731 63.731 64.195 -0.464 RESID 281 (L): N 123.948 123.948 120.429 3.519 RESID 281 (L): HA 4.376 4.376 3.895 0.481 RESID 281 (L): C 176.913 176.913 175.662 1.251 RESID 281 (L): CA 55.022 55.022 56.242 -1.220 RESID 281 (L): CB 42.499 42.499 40.371 2.128 RESID 282 (E): N 121.552 121.552 114.571 6.981 RESID 282 (E): HA 4.247 4.247 4.053 0.194 RESID 282 (E): C 174.914 174.914 176.145 -1.231 RESID 282 (E): CA 56.369 56.369 57.023 -0.654 RESID 282 (E): CB 30.657 30.657 28.195 2.462 N HA C CA CB H RESID 97 (S): 0.502 0.182 0.049 -2.284 -0.023 ----- RESID 98 (P): ----- 0.371 0.134 -2.712 0.660 ----- RESID 99 (T): 0.373 -0.133 -0.479 -1.764 1.853 ----- RESID 100 (L): 1.059 0.169 1.303 0.879 -0.266 ----- RESID 101 (Q): -0.128 0.430 0.022 1.628 1.459 ----- RESID 102 (W): 2.269 -0.199 -0.283 3.857 0.285 ----- RESID 103 (Q): -0.482 -0.000 -1.057 1.194 -0.609 ----- RESID 104 (Q): -1.343 -0.079 1.652 -0.344 -0.167 ----- RESID 105 (Q): 3.410 0.161 0.795 -0.190 0.383 ----- RESID 106 (Q): -2.487 -0.247 2.182 -0.877 -2.094 ----- RESID 107 (V): 1.687 -0.212 -0.312 2.308 0.089 ----- RESID 108 (A): 1.439 0.295 1.590 -0.054 -0.258 ----- RESID 109 (Q): -1.163 0.045 0.514 0.041 -0.251 ----- RESID 110 (F): 0.724 0.276 -0.454 -0.943 0.739 ----- RESID 111 (S): -1.555 -0.518 0.181 -0.016 -0.266 ----- RESID 112 (T): -1.761 -0.182 -0.702 0.274 -0.308 ----- RESID 113 (V): 2.478 0.035 1.404 0.782 0.582 ----- RESID 114 (R): 0.117 -0.317 0.543 0.441 0.615 ----- RESID 115 (Q): 1.542 0.064 0.866 0.092 -0.101 ----- RESID 116 (N): 1.153 0.066 0.770 0.172 0.019 ----- RESID 117 (V): 4.006 -0.057 1.377 1.181 -0.185 ----- RESID 118 (N): -1.258 -0.128 1.183 0.588 0.325 ----- RESID 119 (K): -0.010 0.098 -0.724 -0.520 0.529 ----- RESID 120 (H): -1.161 0.405 -1.432 0.027 2.063 ----- RESID 121 (R): 1.525 0.155 0.040 0.530 0.170 ----- RESID 122 (S): -1.375 -0.203 0.087 0.274 -0.449 ----- RESID 123 (H): 0.956 -0.260 0.107 0.039 -0.056 ----- RESID 124 (W): -1.003 0.444 -0.328 0.545 0.531 ----- RESID 125 (K): 0.403 0.058 -0.956 0.075 -0.017 ----- RESID 126 (S): -1.189 0.006 -0.679 -0.223 0.416 ----- RESID 127 (Q): 0.127 -0.245 0.398 -1.053 -0.840 ----- RESID 128 (Q): 3.441 -0.170 -1.885 -0.756 0.423 ----- RESID 129 (L): 5.317 0.220 0.063 -1.641 1.478 ----- RESID 130 (D): 5.285 0.131 0.128 -1.754 1.823 ----- RESID 131 (S): 4.037 0.196 0.174 0.109 -0.505 ----- RESID 132 (N): 5.147 0.081 -0.402 1.009 -1.733 ----- RESID 133 (V): 4.327 0.377 0.745 -1.238 0.732 ----- RESID 134 (T): 7.486 -0.023 0.149 -0.863 0.801 ----- RESID 135 (M): -0.727 -0.694 -0.291 1.967 0.081 ----- RESID 136 (P): ----- 0.039 -0.626 -1.298 -1.095 ----- RESID 137 (K): -3.621 0.128 1.478 -0.951 -1.185 ----- RESID 138 (S): 1.579 -0.024 -0.168 2.489 -0.308 ----- RESID 139 (E): -1.777 0.148 -0.773 0.254 -0.096 ----- RESID 140 (D): 1.998 -0.190 -2.210 -0.954 -1.377 ----- RESID 141 (E): 5.883 -1.541 -0.663 -0.953 0.351 ----- RESID 142 (E): -2.713 -0.035 0.617 0.540 0.235 ----- RESID 143 (G): 1.539 ----- 1.933 0.869 ----- ----- RESID 144 (W): -0.104 -0.273 -0.497 1.856 0.945 ----- RESID 145 (K): 0.438 -0.491 -1.208 1.861 0.611 ----- RESID 146 (K): -2.153 -0.224 1.013 0.762 0.374 ----- RESID 147 (F): 2.299 -0.043 -1.498 0.805 1.056 ----- RESID 148 (C): -2.102 -0.302 -0.889 0.226 0.396 ----- RESID 149 (L): -5.673 1.299 1.064 -1.428 -0.579 ----- RESID 150 (G): 1.852 ----- -0.011 0.303 ----- ----- RESID 151 (E): -2.803 ----- ----- ----- ----- ----- RESID 152 (K): ----- 0.159 1.041 0.748 1.580 ----- RESID 153 (L): 5.557 0.269 0.010 -0.691 1.097 ----- RESID 154 (C): -2.536 0.376 -1.136 0.158 0.885 ----- RESID 155 (A): 3.011 0.099 1.002 -0.471 1.848 ----- RESID 156 (D): 3.203 0.010 0.603 -0.568 -1.178 ----- RESID 157 (G): 3.232 ----- -0.405 -0.068 ----- ----- RESID 158 (A): 1.734 -0.072 0.381 -0.339 -0.457 ----- RESID 159 (V): -0.608 0.089 0.265 1.611 2.981 ----- RESID 160 (G): 3.717 ----- -2.559 -0.211 ----- ----- RESID 161 (P): ----- 0.113 0.447 -0.968 0.344 ----- RESID 162 (A): 8.506 -0.170 1.095 -0.152 -1.030 ----- RESID 163 (T): -2.335 -0.182 -0.397 -1.026 0.496 ----- RESID 164 (N): -0.794 -0.003 0.342 0.483 2.224 ----- RESID 165 (E): 0.154 0.014 0.796 -0.805 0.401 ----- RESID 166 (S): 5.531 -0.043 0.209 -0.854 -0.296 ----- RESID 167 (P): ----- 0.125 0.542 -0.883 0.157 ----- RESID 168 (G): 3.761 ----- -0.959 -0.001 ----- ----- RESID 169 (I): 2.574 -0.372 0.904 1.332 -1.668 ----- RESID 170 (D): 6.144 0.219 0.702 -0.153 -2.129 ----- RESID 171 (Y): 1.182 -0.094 0.075 0.301 -0.958 ----- RESID 172 (V): 1.676 -0.099 ----- 1.552 2.032 ----- RESID 173 (Q): 2.349 -0.061 ----- 1.920 1.528 ----- RESID 174 (I): -5.798 0.033 -0.784 -0.142 -0.363 ----- RESID 175 (G): 4.741 ----- 0.264 -0.674 ----- ----- RESID 176 (F): 0.426 -0.711 2.719 ----- -0.925 ----- RESID 178 (P): ----- ----- -1.826 -1.778 -6.556 ----- RESID 179 (L): 2.599 -0.810 1.030 0.465 -4.666 ----- RESID 180 (L): 8.773 -0.159 ----- 0.740 -1.656 ----- RESID 181 (S): ----- ----- -1.586 0.029 0.147 ----- RESID 182 (I): -2.106 0.499 0.444 -0.718 1.420 ----- RESID 183 (V): -8.221 0.609 2.701 -1.294 -0.232 ----- RESID 184 (S): 3.998 -0.091 -1.376 1.622 -0.045 ----- RESID 185 (R): -4.722 -0.059 -0.432 0.058 0.515 ----- RESID 186 (M): -0.122 -0.006 0.618 -0.684 1.145 ----- RESID 187 (N): 3.056 0.118 -1.650 -2.727 -1.950 ----- RESID 188 (Q): -7.564 -0.121 1.249 -0.778 -0.488 ----- RESID 189 (A): 4.137 -0.093 0.640 0.384 -0.585 ----- RESID 190 (T): 2.400 -0.143 -1.856 1.666 -0.557 ----- RESID 191 (V): 1.915 -0.524 -0.499 1.407 0.527 ----- RESID 192 (T): -2.269 -0.545 -1.009 0.553 -0.199 ----- RESID 193 (S): 0.787 -0.558 -3.870 1.467 6.084 ----- RESID 194 (V): -2.981 -0.862 0.487 0.726 -1.595 ----- RESID 195 (L): 1.377 -0.265 0.453 1.311 -0.058 ----- RESID 196 (E): 2.836 0.366 -0.542 0.497 -1.475 ----- RESID 197 (Y): -0.207 0.391 2.164 -3.430 -1.888 ----- RESID 198 (L): -1.822 0.519 0.964 0.280 -0.699 ----- RESID 199 (S): 3.486 0.242 0.464 1.474 0.103 ----- RESID 200 (N): 1.166 0.029 2.127 -0.004 -1.105 ----- RESID 201 (W): 2.690 0.026 0.720 2.353 -0.487 ----- RESID 202 (F): 1.486 0.582 1.857 -5.303 -3.450 ----- RESID 203 (G): -1.478 ----- -0.202 1.431 ----- ----- RESID 204 (E): -3.178 0.438 0.267 -2.275 2.935 ----- RESID 205 (R): -3.048 0.382 -1.470 -1.778 2.121 ----- RESID 206 (D): -5.014 0.874 -0.183 -0.793 0.904 ----- RESID 207 (F): 2.919 -0.088 1.271 1.798 2.399 ----- RESID 208 (T): -3.478 0.377 0.557 -3.033 0.244 ----- RESID 209 (P): ----- 0.000 -0.344 0.370 0.377 ----- RESID 210 (E): -3.098 -0.277 0.839 2.416 -1.309 ----- RESID 211 (L): -2.891 -0.264 -0.509 -0.581 -0.133 ----- RESID 212 (G): 1.001 ----- -1.090 1.560 ----- ----- RESID 213 (R): -4.301 -1.511 1.304 0.467 -0.828 ----- RESID 214 (W): -1.912 -0.316 0.572 3.704 -0.384 ----- RESID 215 (L): -3.490 0.293 -0.031 -0.028 0.181 ----- RESID 216 (Y): 1.720 -0.315 -0.731 2.740 3.494 ----- RESID 217 (A): -2.010 0.261 0.037 1.188 3.083 ----- RESID 218 (L): -1.428 0.221 0.550 0.746 -0.466 ----- RESID 219 (L): -2.217 0.169 0.945 0.512 0.341 ----- RESID 220 (A): 0.345 -0.470 -0.546 0.226 -0.544 ----- RESID 221 (C): -2.859 -0.224 1.206 2.345 1.223 ----- RESID 222 (L): 0.663 0.106 0.284 0.515 0.559 ----- RESID 223 (E): 2.779 -0.123 -2.243 0.815 0.370 ----- RESID 224 (K): -0.679 0.256 -0.652 -4.424 2.375 ----- RESID 225 (P): ----- 0.066 -0.585 -1.241 2.229 ----- RESID 226 (L): -0.535 -0.182 1.990 1.272 -0.248 ----- RESID 227 (L): 0.584 -0.039 -0.348 0.653 -1.635 ----- RESID 228 (P): ----- 0.073 0.740 0.501 -0.025 ----- RESID 229 (E): -0.878 -0.015 0.524 0.458 -0.489 ----- RESID 230 (A): -1.614 0.114 -1.149 -0.299 1.328 ----- RESID 231 (H): 1.404 -0.173 -2.093 1.553 1.046 ----- RESID 232 (S): -5.328 -0.028 1.082 -0.586 -0.616 ----- RESID 233 (L): 0.405 0.086 1.313 0.119 0.903 ----- RESID 234 (I): -2.053 0.496 -0.214 1.221 -0.351 ----- RESID 235 (R): 2.686 -0.130 -0.769 0.692 ----- ----- RESID 236 (Q): 1.321 -0.072 -0.029 -0.004 -0.294 ----- RESID 237 (L): 4.628 0.196 0.308 0.448 1.381 ----- RESID 238 (A): -1.002 -0.010 -0.205 0.852 0.012 ----- RESID 239 (R): 1.865 -0.056 0.182 0.717 -0.637 ----- RESID 240 (R): 2.619 ----- 0.395 -0.488 ----- ----- RESID 241 (C): -1.918 -0.068 -0.043 2.456 0.835 ----- RESID 242 (S): -0.373 -0.214 ----- 0.483 -0.027 ----- RESID 243 (E): -0.150 -0.121 0.444 0.473 0.624 ----- RESID 244 (V): -1.444 -0.075 0.974 1.547 -0.220 ----- RESID 245 (R): 0.850 -0.227 -1.237 0.037 0.798 ----- RESID 246 (L): -0.351 0.045 0.583 -0.251 0.118 ----- RESID 247 (L): 1.408 0.083 0.489 -0.105 -0.072 ----- RESID 248 (V): 2.522 0.366 0.183 -0.556 -0.083 ----- RESID 249 (D): 2.175 0.103 0.568 0.415 0.788 ----- RESID 250 (S): 2.323 0.219 1.054 -0.087 0.373 ----- RESID 251 (K): 1.247 -0.105 -1.230 -0.890 -0.349 ----- RESID 252 (D): -0.879 0.007 -0.842 -0.697 0.896 ----- RESID 253 (D): 2.688 0.091 ----- -0.521 2.683 ----- RESID 254 (E): 12.242 ----- ----- -0.706 1.847 ----- RESID 255 (R): 0.407 -0.170 -0.448 0.906 ----- ----- RESID 256 (V): -4.973 -0.391 ----- 1.080 -0.599 ----- RESID 257 (P): ----- -0.637 -0.542 -0.343 0.927 ----- RESID 258 (A): -3.039 -0.145 -1.001 0.065 2.844 ----- RESID 259 (L): -1.821 -0.172 -0.410 -0.546 -0.276 ----- RESID 260 (N): -1.329 -0.278 1.025 -0.139 -0.999 ----- RESID 261 (L): 1.158 0.059 -2.048 -3.477 -1.113 ----- RESID 262 (L): -0.477 -0.143 0.020 1.557 1.195 ----- RESID 263 (I): -0.938 -0.464 0.520 3.043 2.858 ----- RESID 264 (C): 1.464 0.140 -0.894 -0.239 -1.375 ----- RESID 265 (L): -3.729 -0.003 1.408 0.685 -1.040 ----- RESID 266 (V): -0.281 0.154 ----- 1.125 1.234 ----- RESID 267 (S): -2.149 -0.354 -0.523 -1.009 0.866 ----- RESID 268 (R): -3.599 0.350 -0.792 -2.136 0.451 ----- RESID 269 (Y): -1.618 0.057 -1.169 0.813 0.003 ----- RESID 270 (F): -6.773 -0.106 0.099 1.454 -1.073 ----- RESID 271 (D): -2.457 0.308 -0.574 0.351 0.731 ----- RESID 272 (Q): -4.026 0.919 -0.289 -3.910 -1.926 ----- RESID 273 (R): -4.173 -0.359 -0.007 2.116 0.919 ----- RESID 274 (D): -3.733 -0.145 -0.872 -1.683 -1.216 ----- RESID 275 (L): 1.003 0.029 -0.301 -0.158 -1.310 ----- RESID 276 (A): -1.583 -0.233 0.722 1.100 -0.878 ----- RESID 277 (D): 1.889 0.039 0.185 0.682 2.323 ----- RESID 278 (E): 5.079 0.299 -1.179 -0.460 0.810 ----- RESID 279 (P): ----- 0.044 -0.173 -1.262 0.132 ----- RESID 280 (S): 5.603 -0.159 1.024 -0.070 -0.464 ----- RESID 281 (L): 3.519 0.481 1.251 -1.220 2.128 ----- RESID 282 (E): 6.981 0.194 -1.231 -0.654 2.462 ----- DATA CS_STAT_INFO N RMS: 3.191 ppm Count: 173 Average Difference: -0.388 +/- 3.177 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 181 Average Difference: 0.004 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.035 ppm Count: 177 Average Difference: -0.040 +/- 1.037 ppm DATA CS_STAT_INFO CA RMS: 1.366 ppm Count: 184 Average Difference: -0.091 +/- 1.367 ppm DATA CS_STAT_INFO CB RMS: 1.413 ppm Count: 174 Average Difference: -0.182 +/- 1.405 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 96 (Y): HA 4.500 4.500 4.731 -0.231 RESID 96 (Y): C 175.185 175.185 176.512 -1.327 RESID 96 (Y): CA 57.577 57.577 58.150 -0.573 RESID 96 (Y): CB 38.975 38.975 39.291 -0.316 RESID 97 (S): N 117.165 117.165 117.827 -0.662 RESID 97 (S): HA 4.445 4.445 4.396 0.049 RESID 97 (S): C 172.747 172.747 174.593 -1.846 RESID 97 (S): CA 56.428 56.428 60.421 -3.993 RESID 97 (S): CB 63.554 63.554 62.441 1.113 RESID 98 (P): HA 4.608 4.608 4.604 0.004 RESID 98 (P): C 177.281 177.281 176.051 1.230 RESID 98 (P): CA 62.243 62.243 63.021 -0.778 RESID 98 (P): CB 32.637 32.637 31.663 0.974 RESID 99 (T): N 113.440 113.440 113.094 0.346 RESID 99 (T): HA 4.243 4.243 4.079 0.164 RESID 99 (T): C 175.850 175.850 175.532 0.318 RESID 99 (T): CA 61.853 61.853 62.771 -0.918 RESID 99 (T): CB 70.651 70.651 68.844 1.807 RESID 100 (L): N 122.812 122.812 124.394 -1.582 RESID 100 (L): HA 4.096 4.096 4.101 -0.005 RESID 100 (L): C 179.152 179.152 178.205 0.947 RESID 100 (L): CA 58.127 58.127 57.479 0.648 RESID 100 (L): CB 41.270 41.270 41.388 -0.118 RESID 101 (Q): N 117.908 117.908 119.539 -1.631 RESID 101 (Q): HA 4.126 4.126 4.037 0.089 RESID 101 (Q): C 178.219 178.219 178.334 -0.115 RESID 101 (Q): CA 59.803 59.803 58.525 1.278 RESID 101 (Q): CB 28.137 28.137 28.048 0.089 RESID 102 (W): N 121.784 121.784 120.899 0.885 RESID 102 (W): HA 4.155 4.155 4.367 -0.212 RESID 102 (W): C 178.685 178.685 177.872 0.813 RESID 102 (W): CA 62.579 62.579 58.841 3.738 RESID 102 (W): CB 29.029 29.029 28.931 0.098 RESID 103 (Q): N 117.024 117.024 120.199 -3.175 RESID 103 (Q): HA 3.980 3.980 3.228 0.752 RESID 103 (Q): C 178.050 178.050 178.474 -0.424 RESID 103 (Q): CA 60.048 60.048 58.630 1.418 RESID 103 (Q): CB 27.808 27.808 28.368 -0.560 RESID 104 (Q): N 117.440 117.440 118.790 -1.350 RESID 104 (Q): HA 3.918 3.918 3.939 -0.021 RESID 104 (Q): C 179.675 179.675 177.712 1.963 RESID 104 (Q): CA 59.003 59.003 59.005 -0.003 RESID 104 (Q): CB 28.017 28.017 27.706 0.312 RESID 105 (Q): N 120.643 120.643 118.306 2.337 RESID 105 (Q): HA 4.048 4.048 3.799 0.249 RESID 105 (Q): C 178.973 178.973 178.589 0.384 RESID 105 (Q): CA 58.756 58.756 58.725 0.031 RESID 105 (Q): CB 27.881 27.881 27.793 0.088 RESID 106 (Q): N 117.528 117.528 118.631 -1.103 RESID 106 (Q): HA 3.899 3.899 3.983 -0.084 RESID 106 (Q): C 180.383 180.383 178.220 2.163 RESID 106 (Q): CA 57.248 57.248 58.891 -1.643 RESID 106 (Q): CB 25.974 25.974 28.255 -2.281 RESID 107 (V): N 122.091 122.091 119.383 2.708 RESID 107 (V): HA 3.510 3.510 3.929 -0.419 RESID 107 (V): C 177.335 177.335 177.590 -0.255 RESID 107 (V): CA 67.461 67.461 64.798 2.663 RESID 107 (V): CB 31.668 31.668 31.095 0.573 RESID 108 (A): N 123.158 123.158 121.538 1.620 RESID 108 (A): HA 4.214 4.214 3.880 0.334 RESID 108 (A): C 181.095 181.095 179.399 1.696 RESID 108 (A): CA 55.399 55.399 55.642 -0.243 RESID 108 (A): CB 17.894 17.894 18.232 -0.338 RESID 109 (Q): N 117.356 117.356 117.124 0.232 RESID 109 (Q): HA 4.130 4.130 4.050 0.080 RESID 109 (Q): C 178.527 178.527 178.131 0.396 RESID 109 (Q): CA 58.554 58.554 58.133 0.421 RESID 109 (Q): CB 28.292 28.292 28.420 -0.128 RESID 110 (F): N 121.228 121.228 122.309 -1.081 RESID 110 (F): HA 4.414 4.414 4.153 0.261 RESID 110 (F): C 177.032 177.032 177.368 -0.336 RESID 110 (F): CA 60.296 60.296 60.015 0.281 RESID 110 (F): CB 39.876 39.876 38.869 1.007 RESID 111 (S): N 113.322 113.322 113.937 -0.615 RESID 111 (S): HA 3.831 3.831 3.744 0.087 RESID 111 (S): C 177.382 177.382 176.496 0.886 RESID 111 (S): CA 62.141 62.141 61.285 0.856 RESID 111 (S): CB 62.815 62.815 62.881 -0.066 RESID 112 (T): N 118.330 118.330 119.051 -0.721 RESID 112 (T): HA 3.919 3.919 4.025 -0.106 RESID 112 (T): C 176.028 176.028 176.376 -0.348 RESID 112 (T): CA 66.668 66.668 66.345 0.323 RESID 112 (T): CB 68.590 68.590 68.867 -0.277 RESID 113 (V): N 124.537 124.537 121.438 3.099 RESID 113 (V): HA 3.634 3.634 3.484 0.150 RESID 113 (V): C 178.449 178.449 177.361 1.088 RESID 113 (V): CA 67.193 67.193 66.770 0.423 RESID 113 (V): CB 31.856 31.856 31.523 0.333 RESID 114 (R): N 118.481 118.481 117.941 0.540 RESID 114 (R): HA 3.533 3.533 3.874 -0.341 RESID 114 (R): C 179.350 179.350 178.875 0.475 RESID 114 (R): CA 60.002 60.002 59.390 0.612 RESID 114 (R): CB 30.391 30.391 29.632 0.759 RESID 115 (Q): N 119.179 119.179 117.219 1.960 RESID 115 (Q): HA 4.089 4.089 4.069 0.020 RESID 115 (Q): C 178.700 178.700 177.910 0.790 RESID 115 (Q): CA 58.828 58.828 58.322 0.506 RESID 115 (Q): CB 28.230 28.230 28.109 0.121 RESID 116 (N): N 120.054 120.054 118.276 1.778 RESID 116 (N): HA 4.334 4.334 4.526 -0.192 RESID 116 (N): C 178.100 178.100 177.858 0.242 RESID 116 (N): CA 56.052 56.052 55.950 0.102 RESID 116 (N): CB 37.526 37.526 38.462 -0.936 RESID 117 (V): N 122.251 122.251 118.165 4.086 RESID 117 (V): HA 3.699 3.699 3.466 0.233 RESID 117 (V): C 178.103 178.103 177.571 0.532 RESID 117 (V): CA 66.907 66.907 66.094 0.813 RESID 117 (V): CB 31.575 31.575 31.361 0.214 RESID 118 (N): N 116.050 116.050 116.514 -0.464 RESID 118 (N): HA 4.434 4.434 4.497 -0.063 RESID 118 (N): C 178.086 178.086 177.180 0.906 RESID 118 (N): CA 56.501 56.501 56.152 0.349 RESID 118 (N): CB 38.954 38.954 38.562 0.392 RESID 119 (K): N 119.425 119.425 118.907 0.518 RESID 119 (K): HA 4.043 4.043 4.141 -0.098 RESID 119 (K): C 178.586 178.586 178.810 -0.224 RESID 119 (K): CA 59.138 59.138 59.200 -0.062 RESID 119 (K): CB 32.884 32.884 32.542 0.342 RESID 120 (H): N 114.200 114.200 118.686 -4.486 RESID 120 (H): HA 5.122 5.122 4.767 0.355 RESID 120 (H): C 175.955 175.955 177.435 -1.480 RESID 120 (H): CA 56.461 56.461 58.429 -1.968 RESID 120 (H): CB 31.124 31.124 29.449 1.675 RESID 121 (R): N 122.648 122.648 120.923 1.725 RESID 121 (R): HA 4.262 4.262 4.044 0.218 RESID 121 (R): C 177.934 177.934 178.496 -0.562 RESID 121 (R): CA 61.263 61.263 60.080 1.183 RESID 121 (R): CB 30.398 30.398 30.119 0.279 RESID 122 (S): N 112.283 112.283 113.322 -1.039 RESID 122 (S): HA 4.101 4.101 4.259 -0.158 RESID 122 (S): C 176.528 176.528 176.074 0.454 RESID 122 (S): CA 61.974 61.974 61.541 0.433 RESID 122 (S): CB 62.389 62.389 63.009 -0.620 RESID 123 (H): N 121.322 121.322 120.408 0.914 RESID 123 (H): HA 4.086 4.086 4.276 -0.190 RESID 123 (H): C 177.890 177.890 178.029 -0.139 RESID 123 (H): CA 59.262 59.262 58.699 0.563 RESID 123 (H): CB 29.235 29.235 29.345 -0.110 RESID 124 (W): N 120.217 120.217 120.270 -0.053 RESID 124 (W): HA 4.188 4.188 3.834 0.354 RESID 124 (W): C 178.275 178.275 178.101 0.174 RESID 124 (W): CA 60.368 60.368 58.898 1.470 RESID 124 (W): CB 29.688 29.688 29.231 0.457 RESID 125 (K): N 117.737 117.737 118.076 -0.339 RESID 125 (K): HA 4.085 4.085 4.137 -0.052 RESID 125 (K): C 176.317 176.317 176.960 -0.643 RESID 125 (K): CA 58.549 58.549 58.201 0.348 RESID 125 (K): CB 32.244 32.244 31.920 0.324 RESID 126 (S): N 111.437 111.437 114.498 -3.061 RESID 126 (S): HA 4.404 4.404 4.632 -0.228 RESID 126 (S): C 174.663 174.663 174.153 0.510 RESID 126 (S): CA 58.816 58.816 58.392 0.424 RESID 126 (S): CB 64.064 64.064 63.062 1.002 RESID 127 (Q): N 121.065 121.065 120.408 0.657 RESID 127 (Q): HA 4.143 4.143 4.604 -0.461 RESID 127 (Q): C 175.675 175.675 175.553 0.122 RESID 127 (Q): CA 54.598 54.598 54.945 -0.347 RESID 127 (Q): CB 29.016 29.016 30.378 -1.362 RESID 128 (Q): N 122.790 122.790 120.501 2.289 RESID 128 (Q): HA 4.168 4.168 4.237 -0.069 RESID 128 (Q): C 176.252 176.252 178.046 -1.794 RESID 128 (Q): CA 56.279 56.279 56.555 -0.276 RESID 128 (Q): CB 29.123 29.123 28.696 0.427 RESID 129 (L): N 125.901 125.901 120.557 5.344 RESID 129 (L): HA 4.393 4.393 4.045 0.348 RESID 129 (L): C 177.327 177.327 177.381 -0.054 RESID 129 (L): CA 54.367 54.367 56.933 -2.566 RESID 129 (L): CB 43.272 43.272 41.547 1.725 RESID 130 (D): N 123.337 123.337 118.219 5.118 RESID 130 (D): HA 4.527 4.527 4.122 0.405 RESID 130 (D): C 177.425 177.425 177.769 -0.344 RESID 130 (D): CA 55.088 55.088 57.310 -2.222 RESID 130 (D): CB 41.968 41.968 39.959 2.009 RESID 131 (S): N 117.891 117.891 112.790 5.101 RESID 131 (S): HA 4.202 4.202 4.113 0.089 RESID 131 (S): C 174.632 174.632 174.510 0.122 RESID 131 (S): CA 60.465 60.465 61.215 -0.750 RESID 131 (S): CB 63.170 63.170 63.293 -0.123 RESID 132 (N): N 118.046 118.046 114.238 3.808 RESID 132 (N): HA 4.672 4.672 4.851 -0.179 RESID 132 (N): C 174.753 174.753 175.083 -0.330 RESID 132 (N): CA 53.673 53.673 53.072 0.601 RESID 132 (N): CB 38.334 38.334 40.998 -2.664 RESID 133 (V): N 121.404 121.404 117.094 4.310 RESID 133 (V): HA 3.787 3.787 3.636 0.151 RESID 133 (V): C 174.893 174.893 173.513 1.380 RESID 133 (V): CA 62.549 62.549 64.242 -1.693 RESID 133 (V): CB 31.879 31.879 31.048 0.831 RESID 134 (T): N 123.751 123.751 117.779 5.972 RESID 134 (T): HA 4.231 4.231 4.552 -0.321 RESID 134 (T): C 173.798 173.798 173.416 0.382 RESID 134 (T): CA 60.795 60.795 62.230 -1.435 RESID 134 (T): CB 69.548 69.548 69.411 0.137 RESID 135 (M): N 126.730 126.730 124.173 2.557 RESID 135 (M): HA 3.330 3.330 3.876 -0.546 RESID 135 (M): C 172.995 172.995 172.824 0.171 RESID 135 (M): CA 53.714 53.714 51.279 2.435 RESID 135 (M): CB 32.175 32.175 33.335 -1.160 RESID 136 (P): HA 4.071 4.071 3.864 0.207 RESID 136 (P): C 175.496 175.496 175.930 -0.434 RESID 136 (P): CA 61.536 61.536 62.886 -1.350 RESID 136 (P): CB 30.477 30.477 31.202 -0.725 RESID 137 (K): N 120.647 120.647 123.470 -2.823 RESID 137 (K): HA 4.252 4.252 3.976 0.276 RESID 137 (K): C 179.964 179.964 178.487 1.477 RESID 137 (K): CA 56.651 56.651 57.335 -0.684 RESID 137 (K): CB 32.293 32.293 32.756 -0.463 RESID 138 (S): N 118.929 118.929 116.105 2.824 RESID 138 (S): HA 4.170 4.170 4.536 -0.366 RESID 138 (S): C 175.171 175.171 175.121 0.050 RESID 138 (S): CA 63.324 63.324 61.275 2.050 RESID 138 (S): CB 62.860 62.860 63.342 -0.482 RESID 139 (E): N 117.137 117.137 118.010 -0.873 RESID 139 (E): HA 4.372 4.372 4.285 0.087 RESID 139 (E): C 175.738 175.738 176.502 -0.764 RESID 139 (E): CA 57.543 57.543 57.287 0.256 RESID 139 (E): CB 28.801 28.801 29.279 -0.478 RESID 140 (D): N 121.275 121.275 120.734 0.541 RESID 140 (D): HA 4.626 4.626 4.918 -0.292 RESID 140 (D): C 173.775 173.775 175.853 -2.078 RESID 140 (D): CA 52.445 52.445 52.032 0.413 RESID 140 (D): CB 39.864 39.864 40.403 -0.539 RESID 141 (E): N 127.790 127.790 122.333 5.457 RESID 141 (E): HA 2.317 2.317 3.959 -1.642 RESID 141 (E): C 177.695 177.695 178.303 -0.608 RESID 141 (E): CA 59.241 59.241 60.619 -1.378 RESID 141 (E): CB 29.779 29.779 29.652 0.127 RESID 142 (E): N 116.405 116.405 119.293 -2.888 RESID 142 (E): HA 3.921 3.921 3.842 0.079 RESID 142 (E): C 179.454 179.454 179.256 0.198 RESID 142 (E): CA 58.891 58.891 58.920 -0.029 RESID 142 (E): CB 29.018 29.018 29.036 -0.018 RESID 143 (G): N 108.715 108.715 106.945 1.770 RESID 143 (G): C 177.624 177.624 175.935 1.689 RESID 143 (G): CA 47.291 47.291 46.584 0.707 RESID 144 (W): N 123.257 123.257 123.248 0.009 RESID 144 (W): HA 4.178 4.178 4.266 -0.088 RESID 144 (W): C 178.411 178.411 178.237 0.174 RESID 144 (W): CA 61.970 61.970 59.740 2.230 RESID 144 (W): CB 30.110 30.110 29.813 0.297 RESID 145 (K): N 119.430 119.430 120.079 -0.649 RESID 145 (K): HA 3.467 3.467 3.927 -0.460 RESID 145 (K): C 177.648 177.648 178.673 -1.025 RESID 145 (K): CA 61.396 61.396 59.619 1.777 RESID 145 (K): CB 32.320 32.320 32.233 0.087 RESID 146 (K): N 116.685 116.685 117.962 -1.277 RESID 146 (K): HA 3.753 3.753 4.019 -0.266 RESID 146 (K): C 179.491 179.491 178.633 0.858 RESID 146 (K): CA 59.467 59.467 58.761 0.706 RESID 146 (K): CB 32.554 32.554 31.494 1.060 RESID 147 (F): N 122.791 122.791 121.075 1.716 RESID 147 (F): HA 4.148 4.148 4.192 -0.044 RESID 147 (F): C 175.416 175.416 178.552 -3.136 RESID 147 (F): CA 61.782 61.782 61.332 0.450 RESID 147 (F): CB 40.396 40.396 39.280 1.116 RESID 148 (C): N 113.276 113.276 117.648 -4.372 RESID 148 (C): HA 4.021 4.021 4.412 -0.391 RESID 148 (C): C 175.146 175.146 175.628 -0.482 RESID 148 (C): CA 62.265 62.265 62.809 -0.543 RESID 148 (C): CB 27.880 27.880 28.409 -0.529 RESID 149 (L): N 112.756 112.756 118.130 -5.374 RESID 149 (L): HA 4.218 4.218 3.697 0.521 RESID 149 (L): C 177.534 177.534 176.295 1.239 RESID 149 (L): CA 54.252 54.252 53.663 0.589 RESID 149 (L): CB 41.974 41.974 41.688 0.286 RESID 150 (G): N 107.092 107.092 108.526 -1.434 RESID 150 (G): C 173.375 173.375 174.520 -1.145 RESID 150 (G): CA 44.666 44.666 45.337 -0.671 RESID 151 (E): N 118.364 118.364 121.833 -3.469 RESID 152 (K): HA 4.106 4.106 3.945 0.161 RESID 152 (K): C 178.231 178.231 177.312 0.919 RESID 152 (K): CA 58.885 58.885 59.491 -0.606 RESID 152 (K): CB 32.213 32.213 32.220 -0.007 RESID 153 (L): N 119.657 119.657 117.422 2.235 RESID 153 (L): HA 4.385 4.385 4.064 0.321 RESID 153 (L): C 178.463 178.463 178.426 0.037 RESID 153 (L): CA 56.188 56.188 57.200 -1.012 RESID 153 (L): CB 42.157 42.157 41.609 0.548 RESID 154 (C): N 116.158 116.158 116.744 -0.586 RESID 154 (C): HA 4.548 4.548 4.347 0.201 RESID 154 (C): C 174.526 174.526 176.144 -1.618 RESID 154 (C): CA 60.472 60.472 59.075 1.397 RESID 154 (C): CB 27.945 27.945 28.888 -0.943 RESID 155 (A): N 124.147 124.147 121.853 2.294 RESID 155 (A): HA 4.380 4.380 4.402 -0.022 RESID 155 (A): C 177.391 177.391 176.061 1.330 RESID 155 (A): CA 52.727 52.727 51.838 0.889 RESID 155 (A): CB 19.354 19.354 19.451 -0.097 RESID 156 (D): N 119.603 119.603 118.649 0.954 RESID 156 (D): HA 4.608 4.608 4.283 0.325 RESID 156 (D): C 176.796 176.796 176.332 0.464 RESID 156 (D): CA 54.630 54.630 55.047 -0.417 RESID 156 (D): CB 41.169 41.169 41.675 -0.506 RESID 157 (G): N 109.205 109.205 109.589 -0.384 RESID 157 (G): C 173.865 173.865 174.401 -0.536 RESID 157 (G): CA 45.414 45.414 44.703 0.711 RESID 158 (A): N 123.588 123.588 124.822 -1.234 RESID 158 (A): HA 4.371 4.371 4.186 0.185 RESID 158 (A): C 177.642 177.642 176.836 0.806 RESID 158 (A): CA 52.464 52.464 53.098 -0.634 RESID 158 (A): CB 19.364 19.364 18.625 0.739 RESID 159 (V): N 118.925 118.925 121.974 -3.049 RESID 159 (V): HA 4.172 4.172 4.241 -0.069 RESID 159 (V): C 176.331 176.331 175.467 0.864 RESID 159 (V): CA 62.091 62.091 61.510 0.582 RESID 159 (V): CB 32.935 32.935 31.931 1.004 RESID 160 (G): N 112.655 112.655 110.034 2.621 RESID 160 (G): C 171.620 171.620 172.684 -1.064 RESID 160 (G): CA 44.473 44.473 46.066 -1.593 RESID 161 (P): HA 4.422 4.422 4.288 0.134 RESID 161 (P): C 176.808 176.808 175.780 1.028 RESID 161 (P): CA 63.101 63.101 64.271 -1.170 RESID 161 (P): CB 32.203 32.203 31.682 0.521 RESID 162 (A): N 124.348 124.348 116.697 7.651 RESID 162 (A): HA 4.380 4.380 4.312 0.068 RESID 162 (A): C 178.026 178.026 175.498 2.528 RESID 162 (A): CA 52.450 52.450 51.593 0.857 RESID 162 (A): CB 19.240 19.240 20.859 -1.619 RESID 163 (T): N 113.128 113.128 114.211 -1.083 RESID 163 (T): HA 4.328 4.328 4.503 -0.175 RESID 163 (T): C 174.355 174.355 173.619 0.736 RESID 163 (T): CA 61.670 61.670 60.190 1.480 RESID 163 (T): CB 69.971 69.971 70.267 -0.296 RESID 164 (N): N 120.319 120.319 116.670 3.649 RESID 164 (N): HA 4.697 4.697 4.765 -0.068 RESID 164 (N): C 174.988 174.988 174.969 0.019 RESID 164 (N): CA 53.427 53.427 53.768 -0.341 RESID 164 (N): CB 38.927 38.927 38.525 0.402 RESID 165 (E): N 120.868 120.868 120.274 0.594 RESID 165 (E): HA 4.289 4.289 4.377 -0.088 RESID 165 (E): C 176.177 176.177 175.736 0.441 RESID 165 (E): CA 56.577 56.577 55.042 1.535 RESID 165 (E): CB 30.417 30.417 27.116 3.301 RESID 166 (S): N 117.833 117.833 117.677 0.156 RESID 166 (S): HA 4.740 4.740 4.304 0.436 RESID 166 (S): C 172.694 172.694 173.971 -1.277 RESID 166 (S): CA 56.198 56.198 57.247 -1.049 RESID 166 (S): CB 63.407 63.407 63.650 -0.243 RESID 167 (P): HA 4.429 4.429 4.263 0.166 RESID 167 (P): C 177.265 177.265 176.403 0.862 RESID 167 (P): CA 63.422 63.422 63.550 -0.128 RESID 167 (P): CB 32.082 32.082 31.978 0.104 RESID 168 (G): N 108.837 108.837 105.652 3.185 RESID 168 (G): C 173.590 173.590 174.667 -1.077 RESID 168 (G): CA 45.059 45.059 45.165 -0.106 RESID 169 (I): N 119.691 119.691 120.401 -0.710 RESID 169 (I): HA 4.001 4.001 4.299 -0.298 RESID 169 (I): C 175.275 175.275 175.166 0.109 RESID 169 (I): CA 60.878 60.878 60.777 0.101 RESID 169 (I): CB 38.625 38.625 38.408 0.217 RESID 170 (D): N 124.583 124.583 121.543 3.040 RESID 170 (D): HA 4.552 4.552 4.415 0.137 RESID 170 (D): C 176.515 176.515 177.100 -0.585 RESID 170 (D): CA 53.250 53.250 54.680 -1.430 RESID 170 (D): CB 40.985 40.985 40.368 0.617 RESID 171 (Y): N 122.414 122.414 121.118 1.296 RESID 171 (Y): HA 4.135 4.135 4.261 -0.126 RESID 171 (Y): C 177.214 177.214 177.867 -0.653 RESID 171 (Y): CA 58.577 58.577 60.867 -2.290 RESID 171 (Y): CB 36.911 36.911 37.283 -0.372 RESID 172 (V): N 120.335 120.335 117.466 2.869 RESID 172 (V): HA 3.829 3.829 3.837 -0.008 RESID 172 (V): CA 64.861 64.861 64.676 0.185 RESID 172 (V): CB 31.768 31.768 31.537 0.231 RESID 173 (Q): N 118.304 118.304 116.756 1.548 RESID 173 (Q): HA 4.200 4.200 4.291 -0.091 RESID 173 (Q): CA 57.939 57.939 56.538 1.401 RESID 173 (Q): CB 29.689 29.689 29.140 0.549 RESID 174 (I): N 114.015 114.015 118.169 -4.154 RESID 174 (I): HA 4.394 4.394 4.223 0.171 RESID 174 (I): C 175.688 175.688 176.193 -0.505 RESID 174 (I): CA 61.928 61.928 61.117 0.812 RESID 174 (I): CB 39.316 39.316 38.869 0.447 RESID 175 (G): N 112.321 112.321 109.416 2.905 RESID 175 (G): C 172.615 172.615 173.695 -1.080 RESID 175 (G): CA 44.282 44.282 45.698 -1.416 RESID 176 (F): N 122.188 122.188 121.238 0.950 RESID 176 (F): HA 4.188 4.188 4.918 -0.730 RESID 176 (F): C 176.978 176.978 174.197 2.781 RESID 176 (F): CB 38.848 38.848 38.129 0.719 RESID 178 (P): C 174.133 174.133 175.676 -1.543 RESID 178 (P): CA 61.575 61.575 63.321 -1.746 RESID 178 (P): CB 25.894 25.894 32.226 -6.332 RESID 179 (L): N 123.609 123.609 120.777 2.832 RESID 179 (L): HA 3.950 3.950 4.687 -0.737 RESID 179 (L): C 178.367 178.367 177.760 0.607 RESID 179 (L): CA 54.063 54.063 53.391 0.673 RESID 179 (L): CB 40.990 40.990 45.551 -4.561 RESID 180 (L): N 128.572 128.572 120.830 7.742 RESID 180 (L): HA 3.828 3.828 3.925 -0.097 RESID 180 (L): CA 58.807 58.807 58.186 0.621 RESID 180 (L): CB 40.276 40.276 41.503 -1.227 RESID 181 (S): C 174.642 174.642 176.042 -1.400 RESID 181 (S): CA 60.987 60.987 60.599 0.388 RESID 181 (S): CB 61.741 61.741 61.496 0.245 RESID 182 (I): N 119.605 119.605 122.539 -2.934 RESID 182 (I): HA 4.149 4.149 3.832 0.317 RESID 182 (I): C 177.877 177.877 178.114 -0.237 RESID 182 (I): CA 64.361 64.361 63.958 0.403 RESID 182 (I): CB 39.646 39.646 37.900 1.746 RESID 183 (V): N 110.797 110.797 118.578 -7.781 RESID 183 (V): HA 4.243 4.243 3.736 0.507 RESID 183 (V): C 179.893 179.893 178.498 1.395 RESID 183 (V): CA 65.075 65.075 65.569 -0.494 RESID 183 (V): CB 30.986 30.986 30.807 0.179 RESID 184 (S): N 115.563 115.563 114.987 0.576 RESID 184 (S): HA 4.174 4.174 4.119 0.055 RESID 184 (S): C 173.984 173.984 175.197 -1.213 RESID 184 (S): CA 62.253 62.253 61.098 1.155 RESID 184 (S): CB 63.338 63.338 62.916 0.422 RESID 185 (R): N 116.202 116.202 119.309 -3.107 RESID 185 (R): HA 4.243 4.243 4.272 -0.029 RESID 185 (R): C 176.021 176.021 176.004 0.017 RESID 185 (R): CA 56.203 56.203 55.723 0.480 RESID 185 (R): CB 31.515 31.515 30.856 0.659 RESID 186 (M): N 119.479 119.479 120.434 -0.955 RESID 186 (M): HA 4.416 4.416 4.292 0.124 RESID 186 (M): C 175.734 175.734 175.769 -0.035 RESID 186 (M): CA 55.830 55.830 55.428 0.402 RESID 186 (M): CB 34.738 34.738 32.368 2.370 RESID 187 (N): N 123.186 123.186 121.589 1.597 RESID 187 (N): HA 4.750 4.750 4.600 0.150 RESID 187 (N): C 175.022 175.022 176.348 -1.326 RESID 187 (N): CA 51.625 51.625 53.838 -2.213 RESID 187 (N): CB 37.533 37.533 39.353 -1.820 RESID 188 (Q): N 117.929 117.929 122.554 -4.625 RESID 188 (Q): HA 3.893 3.893 3.904 -0.011 RESID 188 (Q): C 178.714 178.714 177.894 0.820 RESID 188 (Q): CA 59.063 59.063 59.481 -0.418 RESID 188 (Q): CB 28.347 28.347 28.876 -0.529 RESID 189 (A): N 123.962 123.962 120.807 3.155 RESID 189 (A): HA 4.044 4.044 4.167 -0.123 RESID 189 (A): C 180.198 180.198 179.149 1.049 RESID 189 (A): CA 55.111 55.111 54.826 0.285 RESID 189 (A): CB 17.659 17.659 17.995 -0.336 RESID 190 (T): N 117.279 117.279 115.524 1.755 RESID 190 (T): HA 3.710 3.710 3.812 -0.102 RESID 190 (T): C 174.750 174.750 176.164 -1.414 RESID 190 (T): CA 67.393 67.393 66.508 0.885 RESID 190 (T): CB 68.105 68.105 68.499 -0.394 RESID 191 (V): N 122.239 122.239 121.014 1.225 RESID 191 (V): HA 3.186 3.186 3.419 -0.233 RESID 191 (V): C 176.882 176.882 177.234 -0.352 RESID 191 (V): CA 67.527 67.527 65.810 1.717 RESID 191 (V): CB 32.123 32.123 31.604 0.519 RESID 192 (T): N 111.894 111.894 114.610 -2.716 RESID 192 (T): HA 3.459 3.459 3.918 -0.459 RESID 192 (T): C 175.666 175.666 177.303 -1.637 RESID 192 (T): CA 67.533 67.533 66.713 0.820 RESID 192 (T): CB 68.248 68.248 68.525 -0.277 RESID 193 (S): N 118.686 118.686 117.267 1.419 RESID 193 (S): HA 3.713 3.713 4.265 -0.552 RESID 193 (S): C 173.226 173.226 176.737 -3.511 RESID 193 (S): CA 62.746 62.746 60.999 1.747 RESID 193 (S): CB 68.162 68.162 62.567 5.595 RESID 194 (V): N 120.000 120.000 122.689 -2.689 RESID 194 (V): HA 2.900 2.900 3.725 -0.825 RESID 194 (V): C 177.845 177.845 176.614 1.231 RESID 194 (V): CA 66.958 66.958 65.656 1.302 RESID 194 (V): CB 30.114 30.114 31.614 -1.500 RESID 195 (L): N 120.329 120.329 119.417 0.912 RESID 195 (L): HA 3.821 3.821 4.016 -0.195 RESID 195 (L): C 178.974 178.974 178.108 0.866 RESID 195 (L): CA 58.551 58.551 57.142 1.409 RESID 195 (L): CB 41.636 41.636 41.653 -0.017 RESID 196 (E): N 122.806 122.806 119.515 3.291 RESID 196 (E): HA 4.399 4.399 3.945 0.454 RESID 196 (E): C 178.134 178.134 178.606 -0.472 RESID 196 (E): CA 59.992 59.992 59.756 0.236 RESID 196 (E): CB 28.155 28.155 29.398 -1.244 RESID 197 (Y): N 120.410 120.410 119.660 0.750 RESID 197 (Y): HA 4.657 4.657 4.227 0.430 RESID 197 (Y): C 179.872 179.872 177.456 2.416 RESID 197 (Y): CA 57.821 57.821 60.897 -3.076 RESID 197 (Y): CB 36.786 36.786 38.451 -1.665 RESID 198 (L): N 117.434 117.434 119.144 -1.710 RESID 198 (L): HA 4.226 4.226 3.901 0.325 RESID 198 (L): C 179.537 179.537 178.817 0.720 RESID 198 (L): CA 57.633 57.633 58.038 -0.405 RESID 198 (L): CB 40.866 40.866 41.449 -0.583 RESID 199 (S): N 117.148 117.148 114.512 2.636 RESID 199 (S): HA 4.345 4.345 3.862 0.483 RESID 199 (S): C 177.663 177.663 175.230 2.433 RESID 199 (S): CA 62.939 62.939 60.860 2.079 RESID 199 (S): CB 62.782 62.782 62.624 0.158 RESID 200 (N): N 122.493 122.493 118.685 3.808 RESID 200 (N): HA 4.533 4.533 4.210 0.323 RESID 200 (N): C 178.804 178.804 176.394 2.410 RESID 200 (N): CA 55.638 55.638 54.955 0.684 RESID 200 (N): CB 36.952 36.952 38.311 -1.359 RESID 201 (W): N 122.614 122.614 121.429 1.185 RESID 201 (W): HA 4.282 4.282 4.239 0.043 RESID 201 (W): C 177.974 177.974 177.041 0.933 RESID 201 (W): CA 61.575 61.575 59.787 1.788 RESID 201 (W): CB 29.515 29.515 30.247 -0.732 RESID 202 (F): N 117.552 117.552 115.130 2.422 RESID 202 (F): HA 4.523 4.523 3.999 0.524 RESID 202 (F): C 176.984 176.984 176.076 0.908 RESID 202 (F): CA 55.453 55.453 61.036 -5.583 RESID 202 (F): CB 34.368 34.368 37.407 -3.039 RESID 203 (G): N 105.565 105.565 105.732 -0.167 RESID 203 (G): C 173.537 173.537 174.112 -0.575 RESID 203 (G): CA 46.927 46.927 44.718 2.209 RESID 204 (E): N 114.625 114.625 117.563 -2.938 RESID 204 (E): HA 4.474 4.474 3.616 0.858 RESID 204 (E): C 175.819 175.819 175.622 0.197 RESID 204 (E): CA 55.343 55.343 58.027 -2.684 RESID 204 (E): CB 31.802 31.802 28.683 3.119 RESID 205 (R): N 120.645 120.645 122.928 -2.283 RESID 205 (R): HA 4.474 4.474 4.122 0.352 RESID 205 (R): C 173.825 173.825 175.903 -2.078 RESID 205 (R): CA 54.214 54.214 55.955 -1.741 RESID 205 (R): CB 32.010 32.010 29.614 2.396 RESID 206 (D): N 116.772 116.772 122.874 -6.102 RESID 206 (D): HA 4.815 4.815 4.483 0.332 RESID 206 (D): C 175.551 175.551 176.328 -0.777 RESID 206 (D): CA 52.886 52.886 54.020 -1.134 RESID 206 (D): CB 42.347 42.347 41.662 0.685 RESID 207 (F): N 119.579 119.579 117.253 2.326 RESID 207 (F): HA 4.032 4.032 4.171 -0.139 RESID 207 (F): C 174.703 174.703 173.377 1.326 RESID 207 (F): CA 60.171 60.171 58.341 1.830 RESID 207 (F): CB 40.892 40.892 38.509 2.383 RESID 208 (T): N 116.552 116.552 118.984 -2.432 RESID 208 (T): HA 4.891 4.891 4.533 0.358 RESID 208 (T): C 173.413 173.413 172.631 0.782 RESID 208 (T): CA 57.953 57.953 60.617 -2.664 RESID 208 (T): CB 70.342 70.342 70.896 -0.554 RESID 209 (P): HA 4.251 4.251 4.573 -0.322 RESID 209 (P): C 177.241 177.241 177.627 -0.386 RESID 209 (P): CA 65.267 65.267 64.150 1.117 RESID 209 (P): CB 32.154 32.154 32.160 -0.007 RESID 210 (E): N 115.808 115.808 119.286 -3.478 RESID 210 (E): HA 3.852 3.852 4.142 -0.290 RESID 210 (E): C 179.293 179.293 178.254 1.039 RESID 210 (E): CA 61.174 61.174 58.820 2.354 RESID 210 (E): CB 28.343 28.343 29.595 -1.252 RESID 211 (L): N 117.946 117.946 120.840 -2.894 RESID 211 (L): HA 3.848 3.848 4.110 -0.262 RESID 211 (L): C 178.109 178.109 178.576 -0.467 RESID 211 (L): CA 57.588 57.588 58.215 -0.627 RESID 211 (L): CB 41.805 41.805 41.897 -0.092 RESID 212 (G): N 106.403 106.403 105.761 0.642 RESID 212 (G): C 174.564 174.564 176.143 -1.579 RESID 212 (G): CA 48.868 48.868 47.166 1.702 RESID 213 (R): N 118.309 118.309 121.497 -3.188 RESID 213 (R): HA 2.890 2.890 4.169 -1.279 RESID 213 (R): C 179.327 179.327 178.701 0.626 RESID 213 (R): CA 59.772 59.772 59.598 0.174 RESID 213 (R): CB 29.460 29.460 30.201 -0.741 RESID 214 (W): N 118.741 118.741 120.990 -2.249 RESID 214 (W): HA 3.958 3.958 4.490 -0.532 RESID 214 (W): C 178.237 178.237 178.111 0.126 RESID 214 (W): CA 62.810 62.810 58.898 3.912 RESID 214 (W): CB 30.051 30.051 30.393 -0.342 RESID 215 (L): N 117.952 117.952 120.947 -2.995 RESID 215 (L): HA 4.011 4.011 3.735 0.276 RESID 215 (L): C 178.146 178.146 178.346 -0.200 RESID 215 (L): CA 58.689 58.689 58.371 0.318 RESID 215 (L): CB 42.080 42.080 41.389 0.691 RESID 216 (Y): N 117.989 117.989 116.776 1.213 RESID 216 (Y): HA 3.802 3.802 4.058 -0.256 RESID 216 (Y): C 176.129 176.129 177.380 -1.251 RESID 216 (Y): CA 62.616 62.616 61.812 0.805 RESID 216 (Y): CB 40.457 40.457 37.403 3.054 RESID 217 (A): N 119.701 119.701 122.111 -2.410 RESID 217 (A): HA 3.903 3.903 3.909 -0.006 RESID 217 (A): C 179.065 179.065 179.308 -0.243 RESID 217 (A): CA 55.265 55.265 54.453 0.812 RESID 217 (A): CB 20.303 20.303 17.445 2.858 RESID 218 (L): N 116.571 116.571 119.242 -2.671 RESID 218 (L): HA 4.018 4.018 3.868 0.150 RESID 218 (L): C 179.727 179.727 178.490 1.237 RESID 218 (L): CA 58.455 58.455 57.665 0.790 RESID 218 (L): CB 41.090 41.090 41.922 -0.832 RESID 219 (L): N 117.767 117.767 118.148 -0.381 RESID 219 (L): HA 4.033 4.033 3.805 0.228 RESID 219 (L): C 179.957 179.957 179.509 0.448 RESID 219 (L): CA 58.289 58.289 57.800 0.489 RESID 219 (L): CB 41.198 41.198 40.922 0.276 RESID 220 (A): N 120.157 120.157 121.747 -1.590 RESID 220 (A): HA 3.634 3.634 4.099 -0.465 RESID 220 (A): C 177.257 177.257 178.214 -0.957 RESID 220 (A): CA 54.629 54.629 54.674 -0.045 RESID 220 (A): CB 17.526 17.526 18.324 -0.798 RESID 221 (C): N 112.095 112.095 115.691 -3.596 RESID 221 (C): HA 4.215 4.215 4.358 -0.143 RESID 221 (C): C 175.443 175.443 174.183 1.260 RESID 221 (C): CA 60.730 60.730 58.006 2.724 RESID 221 (C): CB 29.176 29.176 27.833 1.343 RESID 222 (L): N 123.837 123.837 123.304 0.533 RESID 222 (L): HA 4.443 4.443 4.314 0.129 RESID 222 (L): C 176.700 176.700 175.465 1.235 RESID 222 (L): CA 55.541 55.541 55.157 0.384 RESID 222 (L): CB 43.127 43.127 42.579 0.548 RESID 223 (E): N 127.156 127.156 124.592 2.564 RESID 223 (E): HA 4.287 4.287 4.652 -0.365 RESID 223 (E): C 175.048 175.048 175.374 -0.326 RESID 223 (E): CA 56.599 56.599 54.331 2.268 RESID 223 (E): CB 30.868 30.868 32.692 -1.824 RESID 224 (K): N 119.284 119.284 117.813 1.471 RESID 224 (K): HA 4.442 4.442 4.126 0.316 RESID 224 (K): C 175.151 175.151 174.322 0.829 RESID 224 (K): CA 54.211 54.211 56.544 -2.333 RESID 224 (K): CB 33.633 33.633 30.479 3.154 RESID 225 (P): HA 4.512 4.512 4.465 0.047 RESID 225 (P): C 175.713 175.713 176.471 -0.758 RESID 225 (P): CA 61.820 61.820 63.034 -1.214 RESID 225 (P): CB 34.313 34.313 32.127 2.186 RESID 226 (L): N 122.647 122.647 123.903 -1.256 RESID 226 (L): HA 4.365 4.365 4.183 0.182 RESID 226 (L): C 178.558 178.558 177.285 1.273 RESID 226 (L): CA 55.079 55.079 54.429 0.650 RESID 226 (L): CB 42.583 42.583 41.731 0.852 RESID 227 (L): N 125.533 125.533 125.313 0.220 RESID 227 (L): HA 4.563 4.563 4.316 0.247 RESID 227 (L): C 176.406 176.406 176.784 -0.378 RESID 227 (L): CA 53.812 53.812 54.080 -0.268 RESID 227 (L): CB 40.202 40.202 41.864 -1.663 RESID 228 (P): HA 4.295 4.295 4.220 0.075 RESID 228 (P): C 179.449 179.449 178.859 0.590 RESID 228 (P): CA 66.350 66.350 66.145 0.205 RESID 228 (P): CB 31.957 31.957 31.918 0.039 RESID 229 (E): N 116.897 116.897 117.893 -0.996 RESID 229 (E): HA 4.121 4.121 4.142 -0.021 RESID 229 (E): C 178.771 178.771 178.342 0.429 RESID 229 (E): CA 59.886 59.886 59.439 0.447 RESID 229 (E): CB 28.516 28.516 29.017 -0.501 RESID 230 (A): N 121.490 121.490 122.233 -0.743 RESID 230 (A): HA 4.063 4.063 4.013 0.050 RESID 230 (A): C 178.464 178.464 180.087 -1.623 RESID 230 (A): CA 54.786 54.786 54.910 -0.124 RESID 230 (A): CB 19.294 19.294 17.788 1.506 RESID 231 (H): N 118.035 118.035 116.915 1.120 RESID 231 (H): HA 4.003 4.003 4.268 -0.265 RESID 231 (H): C 176.548 176.548 177.872 -1.324 RESID 231 (H): CA 60.035 60.035 58.081 1.954 RESID 231 (H): CB 30.636 30.636 29.628 1.008 RESID 232 (S): N 111.430 111.430 115.340 -3.910 RESID 232 (S): HA 4.055 4.055 4.211 -0.156 RESID 232 (S): C 177.604 177.604 176.877 0.727 RESID 232 (S): CA 61.562 61.562 61.245 0.317 RESID 232 (S): CB 62.659 62.659 62.767 -0.107 RESID 233 (L): N 121.487 121.487 120.779 0.708 RESID 233 (L): HA 4.124 4.124 3.959 0.165 RESID 233 (L): C 179.954 179.954 178.722 1.232 RESID 233 (L): CA 57.882 57.882 57.966 -0.084 RESID 233 (L): CB 42.690 42.690 41.909 0.781 RESID 234 (I): N 113.730 113.730 115.931 -2.201 RESID 234 (I): HA 4.022 4.022 3.503 0.519 RESID 234 (I): C 177.628 177.628 177.669 -0.041 RESID 234 (I): CA 65.837 65.837 64.426 1.411 RESID 234 (I): CB 36.769 36.769 37.221 -0.452 RESID 235 (R): N 121.994 121.994 119.457 2.537 RESID 235 (R): HA 3.812 3.812 3.858 -0.046 RESID 235 (R): C 178.236 178.236 178.564 -0.328 RESID 235 (R): CA 60.358 60.358 59.194 1.164 RESID 236 (Q): N 119.391 119.391 117.531 1.860 RESID 236 (Q): HA 4.035 4.035 4.087 -0.052 RESID 236 (Q): C 178.759 178.759 178.724 0.035 RESID 236 (Q): CA 58.802 58.802 58.295 0.507 RESID 236 (Q): CB 28.119 28.119 28.127 -0.008 RESID 237 (L): N 121.178 121.178 117.141 4.037 RESID 237 (L): HA 4.347 4.347 4.157 0.190 RESID 237 (L): C 179.032 179.032 178.829 0.203 RESID 237 (L): CA 58.030 58.030 57.484 0.546 RESID 237 (L): CB 42.065 42.065 40.448 1.617 RESID 238 (A): N 121.754 121.754 120.905 0.849 RESID 238 (A): HA 3.951 3.951 3.909 0.042 RESID 238 (A): C 179.520 179.520 179.225 0.295 RESID 238 (A): CA 55.894 55.894 55.170 0.724 RESID 238 (A): CB 18.162 18.162 18.525 -0.363 RESID 239 (R): N 118.120 118.120 115.838 2.282 RESID 239 (R): HA 4.010 4.010 4.126 -0.116 RESID 239 (R): C 179.055 179.055 178.812 0.243 RESID 239 (R): CA 59.883 59.883 58.134 1.749 RESID 239 (R): CB 29.546 29.546 29.602 -0.056 RESID 240 (R): N 121.372 121.372 118.751 2.621 RESID 240 (R): C 178.491 178.491 178.363 0.128 RESID 240 (R): CA 57.808 57.808 59.080 -1.272 RESID 241 (C): N 116.184 116.184 116.620 -0.436 RESID 241 (C): HA 4.178 4.178 4.165 0.013 RESID 241 (C): C 176.551 176.551 176.332 0.219 RESID 241 (C): CA 64.845 64.845 62.280 2.565 RESID 241 (C): CB 27.364 27.364 27.105 0.259 RESID 242 (S): N 114.697 114.697 116.760 -2.063 RESID 242 (S): HA 3.986 3.986 4.216 -0.230 RESID 242 (S): CA 62.000 62.000 61.599 0.401 RESID 242 (S): CB 62.769 62.769 62.894 -0.125 RESID 243 (E): N 122.380 122.380 121.752 0.628 RESID 243 (E): HA 4.023 4.023 4.154 -0.131 RESID 243 (E): C 179.484 179.484 178.658 0.826 RESID 243 (E): CA 59.394 59.394 58.865 0.529 RESID 243 (E): CB 30.009 30.009 28.956 1.053 RESID 244 (V): N 118.336 118.336 120.033 -1.697 RESID 244 (V): HA 3.723 3.723 3.739 -0.016 RESID 244 (V): C 178.304 178.304 178.346 -0.042 RESID 244 (V): CA 65.967 65.967 65.964 0.003 RESID 244 (V): CB 31.601 31.601 31.095 0.506 RESID 245 (R): N 120.212 120.212 117.732 2.480 RESID 245 (R): HA 3.728 3.728 4.073 -0.345 RESID 245 (R): C 177.255 177.255 178.266 -1.011 RESID 245 (R): CA 59.586 59.586 58.717 0.869 RESID 245 (R): CB 30.794 30.794 29.766 1.028 RESID 246 (L): N 116.383 116.383 119.121 -2.738 RESID 246 (L): HA 4.189 4.189 4.081 0.108 RESID 246 (L): C 178.279 178.279 177.345 0.934 RESID 246 (L): CA 56.764 56.764 57.150 -0.386 RESID 246 (L): CB 42.330 42.330 42.235 0.095 RESID 247 (L): N 117.433 117.433 117.190 0.243 RESID 247 (L): HA 4.339 4.339 4.176 0.163 RESID 247 (L): C 177.930 177.930 177.772 0.158 RESID 247 (L): CA 55.024 55.024 55.526 -0.502 RESID 247 (L): CB 42.254 42.254 42.031 0.224 RESID 248 (V): N 118.009 118.009 120.215 -2.206 RESID 248 (V): HA 4.007 4.007 3.888 0.119 RESID 248 (V): C 176.093 176.093 175.903 0.190 RESID 248 (V): CA 62.753 62.753 63.536 -0.783 RESID 248 (V): CB 32.142 32.142 32.349 -0.207 RESID 249 (D): N 123.889 123.889 122.768 1.121 RESID 249 (D): HA 4.639 4.639 4.621 0.018 RESID 249 (D): C 176.171 176.171 176.152 0.019 RESID 249 (D): CA 55.031 55.031 55.440 -0.409 RESID 249 (D): CB 42.089 42.089 41.345 0.744 RESID 250 (S): N 113.509 113.509 114.537 -1.028 RESID 250 (S): HA 4.592 4.592 4.724 -0.132 RESID 250 (S): C 174.673 174.673 175.273 -0.600 RESID 250 (S): CA 57.626 57.626 57.066 0.559 RESID 250 (S): CB 64.536 64.536 64.486 0.050 RESID 251 (K): N 123.089 123.089 125.863 -2.774 RESID 251 (K): HA 4.065 4.065 4.047 0.018 RESID 251 (K): C 175.837 175.837 176.700 -0.863 RESID 251 (K): CA 57.490 57.490 58.023 -0.533 RESID 251 (K): CB 32.100 32.100 31.857 0.243 RESID 252 (D): N 117.431 117.431 117.375 0.056 RESID 252 (D): HA 4.624 4.624 4.611 0.013 RESID 252 (D): C 175.468 175.468 176.120 -0.652 RESID 252 (D): CA 54.110 54.110 53.874 0.236 RESID 252 (D): CB 41.098 41.098 40.610 0.488 RESID 253 (D): N 122.247 122.247 119.212 3.035 RESID 253 (D): HA 4.452 4.452 4.379 0.073 RESID 253 (D): CA 55.120 55.120 55.801 -0.681 RESID 253 (D): CB 43.601 43.601 41.809 1.792 RESID 254 (E): N 126.031 126.031 118.467 7.564 RESID 254 (E): CA 58.628 58.628 58.036 0.592 RESID 254 (E): CB 29.695 29.695 30.031 -0.336 RESID 255 (R): N 119.113 119.113 120.552 -1.439 RESID 255 (R): HA 4.187 4.187 4.281 -0.094 RESID 255 (R): C 177.334 177.334 177.686 -0.352 RESID 255 (R): CA 58.540 58.540 58.607 -0.067 RESID 256 (V): N 116.595 116.595 120.865 -4.270 RESID 256 (V): HA 3.325 3.325 3.689 -0.364 RESID 256 (V): CA 69.497 69.497 68.454 1.043 RESID 256 (V): CB 29.501 29.501 29.957 -0.456 RESID 257 (P): HA 3.578 3.578 4.174 -0.596 RESID 257 (P): C 177.704 177.704 178.471 -0.767 RESID 257 (P): CA 66.171 66.171 66.599 -0.428 RESID 257 (P): CB 31.669 31.669 30.673 0.996 RESID 258 (A): N 117.252 117.252 120.555 -3.303 RESID 258 (A): HA 3.950 3.950 4.174 -0.224 RESID 258 (A): C 179.046 179.046 180.301 -1.255 RESID 258 (A): CA 55.122 55.122 54.985 0.137 RESID 258 (A): CB 21.015 21.015 18.227 2.788 RESID 259 (L): N 117.741 117.741 119.518 -1.777 RESID 259 (L): HA 3.759 3.759 3.952 -0.193 RESID 259 (L): C 178.676 178.676 178.928 -0.252 RESID 259 (L): CA 58.027 58.027 58.222 -0.195 RESID 259 (L): CB 41.256 41.256 41.592 -0.335 RESID 260 (N): N 116.085 116.085 117.484 -1.399 RESID 260 (N): HA 4.182 4.182 4.400 -0.218 RESID 260 (N): C 178.872 178.872 177.833 1.039 RESID 260 (N): CA 55.750 55.750 56.303 -0.553 RESID 260 (N): CB 37.615 37.615 38.631 -1.016 RESID 261 (L): N 122.547 122.547 120.990 1.557 RESID 261 (L): HA 4.163 4.163 4.223 -0.060 RESID 261 (L): C 176.074 176.074 178.371 -2.297 RESID 261 (L): CA 54.422 54.422 57.426 -3.004 RESID 261 (L): CB 41.084 41.084 42.252 -1.168 RESID 262 (L): N 118.924 118.924 120.045 -1.121 RESID 262 (L): HA 3.913 3.913 4.008 -0.095 RESID 262 (L): C 178.947 178.947 178.687 0.260 RESID 262 (L): CA 58.994 58.994 57.767 1.227 RESID 262 (L): CB 42.038 42.038 41.417 0.621 RESID 263 (I): N 117.776 117.776 117.833 -0.057 RESID 263 (I): HA 3.429 3.429 3.822 -0.393 RESID 263 (I): C 178.496 178.496 177.844 0.652 RESID 263 (I): CA 66.981 66.981 64.353 2.627 RESID 263 (I): CB 39.130 39.130 36.424 2.706 RESID 264 (C): N 121.278 121.278 118.829 2.449 RESID 264 (C): HA 4.395 4.395 4.216 0.179 RESID 264 (C): C 176.124 176.124 177.216 -1.092 RESID 264 (C): CA 61.571 61.571 63.664 -2.093 RESID 264 (C): CB 25.955 25.955 27.441 -1.486 RESID 265 (L): N 118.506 118.506 121.097 -2.591 RESID 265 (L): HA 3.963 3.963 3.945 0.018 RESID 265 (L): C 180.274 180.274 178.923 1.351 RESID 265 (L): CA 58.427 58.427 57.938 0.488 RESID 265 (L): CB 40.785 40.785 41.733 -0.948 RESID 266 (V): N 118.351 118.351 118.505 -0.154 RESID 266 (V): HA 3.813 3.813 3.554 0.259 RESID 266 (V): CA 68.205 68.205 66.183 2.022 RESID 266 (V): CB 32.256 32.256 31.675 0.581 RESID 267 (S): N 112.360 112.360 113.124 -0.764 RESID 267 (S): HA 4.051 4.051 4.438 -0.387 RESID 267 (S): C 175.589 175.589 175.842 -0.253 RESID 267 (S): CA 60.618 60.618 61.685 -1.067 RESID 267 (S): CB 63.778 63.778 62.839 0.939 RESID 268 (R): N 116.867 116.867 120.002 -3.135 RESID 268 (R): HA 4.580 4.580 4.211 0.369 RESID 268 (R): C 177.681 177.681 178.246 -0.565 RESID 268 (R): CA 56.455 56.455 58.716 -2.261 RESID 268 (R): CB 31.050 31.050 30.718 0.332 RESID 269 (Y): N 119.113 119.113 120.321 -1.208 RESID 269 (Y): HA 4.297 4.297 4.321 -0.024 RESID 269 (Y): C 175.992 175.992 176.480 -0.488 RESID 269 (Y): CA 61.927 61.927 60.464 1.463 RESID 269 (Y): CB 39.007 39.007 39.136 -0.129 RESID 270 (F): N 113.253 113.253 117.012 -3.759 RESID 270 (F): HA 4.473 4.473 4.634 -0.161 RESID 270 (F): C 175.642 175.642 175.628 0.014 RESID 270 (F): CA 59.203 59.203 57.972 1.231 RESID 270 (F): CB 38.372 38.372 39.999 -1.627 RESID 271 (D): N 112.615 112.615 116.531 -3.916 RESID 271 (D): HA 4.346 4.346 4.080 0.266 RESID 271 (D): C 175.421 175.421 175.723 -0.302 RESID 271 (D): CA 56.329 56.329 56.793 -0.464 RESID 271 (D): CB 39.489 39.489 39.290 0.199 RESID 272 (Q): N 118.604 118.604 121.408 -2.804 RESID 272 (Q): HA 4.756 4.756 3.882 0.874 RESID 272 (Q): C 176.580 176.580 176.891 -0.311 RESID 272 (Q): CA 52.056 52.056 56.130 -4.074 RESID 272 (Q): CB 26.224 26.224 28.064 -1.840 RESID 273 (R): N 120.769 120.769 124.877 -4.108 RESID 273 (R): HA 3.877 3.877 4.192 -0.315 RESID 273 (R): C 177.294 177.294 177.485 -0.191 RESID 273 (R): CA 59.150 59.150 58.155 0.995 RESID 273 (R): CB 30.249 30.249 29.532 0.717 RESID 274 (D): N 116.531 116.531 121.031 -4.500 RESID 274 (D): HA 4.394 4.394 4.433 -0.039 RESID 274 (D): C 176.287 176.287 176.712 -0.425 RESID 274 (D): CA 55.013 55.013 56.360 -1.347 RESID 274 (D): CB 38.743 38.743 40.244 -1.501 RESID 275 (L): N 119.449 119.449 118.650 0.799 RESID 275 (L): HA 4.422 4.422 4.451 -0.029 RESID 275 (L): C 175.775 175.775 177.052 -1.277 RESID 275 (L): CA 53.986 53.986 54.347 -0.361 RESID 275 (L): CB 41.189 41.189 41.810 -0.621 RESID 276 (A): N 120.138 120.138 122.440 -2.302 RESID 276 (A): HA 4.193 4.193 3.990 0.203 RESID 276 (A): C 178.151 178.151 177.619 0.532 RESID 276 (A): CA 52.193 52.193 55.032 -2.839 RESID 276 (A): CB 19.789 19.789 19.104 0.685 RESID 277 (D): N 120.481 120.481 113.402 7.079 RESID 277 (D): HA 4.675 4.675 4.750 -0.075 RESID 277 (D): C 175.832 175.832 175.334 0.498 RESID 277 (D): CA 54.497 54.497 53.850 0.647 RESID 277 (D): CB 41.128 41.128 42.378 -1.250 RESID 278 (E): N 125.411 125.411 121.255 4.156 RESID 278 (E): HA 4.724 4.724 4.716 0.008 RESID 278 (E): C 174.468 174.468 175.848 -1.380 RESID 278 (E): CA 53.412 53.412 53.425 -0.013 RESID 278 (E): CB 30.265 30.265 30.374 -0.109 RESID 279 (P): HA 4.401 4.401 4.419 -0.018 RESID 279 (P): C 176.774 176.774 177.104 -0.330 RESID 279 (P): CA 63.222 63.222 64.763 -1.541 RESID 279 (P): CB 32.237 32.237 32.399 -0.162 RESID 280 (S): N 115.767 115.767 109.314 6.453 RESID 280 (S): HA 4.400 4.400 4.612 -0.212 RESID 280 (S): C 174.367 174.367 173.026 1.341 RESID 280 (S): CA 58.311 58.311 59.350 -1.039 RESID 280 (S): CB 63.731 63.731 64.991 -1.260 RESID 281 (L): N 123.948 123.948 117.418 6.530 RESID 281 (L): HA 4.376 4.376 4.693 -0.317 RESID 281 (L): C 176.913 176.913 176.070 0.843 RESID 281 (L): CA 55.022 55.022 55.828 -0.806 RESID 281 (L): CB 42.499 42.499 41.676 0.823 RESID 282 (E): N 121.552 121.552 114.251 7.301 RESID 282 (E): HA 4.247 4.247 3.772 0.475 RESID 282 (E): C 174.914 174.914 174.951 -0.037 RESID 282 (E): CA 56.369 56.369 57.897 -1.528 RESID 282 (E): CB 30.657 30.657 29.033 1.624 N HA C CA CB H RESID 97 (S): -0.662 0.049 -1.846 -3.993 1.113 ----- RESID 98 (P): ----- 0.004 1.230 -0.778 0.974 ----- RESID 99 (T): 0.346 0.164 0.318 -0.918 1.807 ----- RESID 100 (L): -1.582 -0.005 0.947 0.648 -0.118 ----- RESID 101 (Q): -1.631 0.089 -0.115 1.278 0.089 ----- RESID 102 (W): 0.885 -0.212 0.813 3.738 0.098 ----- RESID 103 (Q): -3.175 0.752 -0.424 1.418 -0.560 ----- RESID 104 (Q): -1.350 -0.021 1.963 -0.003 0.312 ----- RESID 105 (Q): 2.337 0.249 0.384 0.031 0.088 ----- RESID 106 (Q): -1.103 -0.084 2.163 -1.643 -2.281 ----- RESID 107 (V): 2.708 -0.419 -0.255 2.663 0.573 ----- RESID 108 (A): 1.620 0.334 1.696 -0.243 -0.338 ----- RESID 109 (Q): 0.232 0.080 0.396 0.421 -0.128 ----- RESID 110 (F): -1.081 0.261 -0.336 0.281 1.007 ----- RESID 111 (S): -0.615 0.087 0.886 0.856 -0.066 ----- RESID 112 (T): -0.721 -0.106 -0.348 0.323 -0.277 ----- RESID 113 (V): 3.099 0.150 1.088 0.423 0.333 ----- RESID 114 (R): 0.540 -0.341 0.475 0.612 0.759 ----- RESID 115 (Q): 1.960 0.020 0.790 0.506 0.121 ----- RESID 116 (N): 1.778 -0.192 0.242 0.102 -0.936 ----- RESID 117 (V): 4.086 0.233 0.532 0.813 0.214 ----- RESID 118 (N): -0.464 -0.063 0.906 0.349 0.392 ----- RESID 119 (K): 0.518 -0.098 -0.224 -0.062 0.342 ----- RESID 120 (H): -4.486 0.355 -1.480 -1.968 1.675 ----- RESID 121 (R): 1.725 0.218 -0.562 1.183 0.279 ----- RESID 122 (S): -1.039 -0.158 0.454 0.433 -0.620 ----- RESID 123 (H): 0.914 -0.190 -0.139 0.563 -0.110 ----- RESID 124 (W): -0.053 0.354 0.174 1.470 0.457 ----- RESID 125 (K): -0.339 -0.052 -0.643 0.348 0.324 ----- RESID 126 (S): -3.061 -0.228 0.510 0.424 1.002 ----- RESID 127 (Q): 0.657 -0.461 0.122 -0.347 -1.362 ----- RESID 128 (Q): 2.289 -0.069 -1.794 -0.276 0.427 ----- RESID 129 (L): 5.344 0.348 -0.054 -2.566 1.725 ----- RESID 130 (D): 5.118 0.405 -0.344 -2.222 2.009 ----- RESID 131 (S): 5.101 0.089 0.122 -0.750 -0.123 ----- RESID 132 (N): 3.808 -0.179 -0.330 0.601 -2.664 ----- RESID 133 (V): 4.310 0.151 1.380 -1.693 0.831 ----- RESID 134 (T): 5.972 -0.321 0.382 -1.435 0.137 ----- RESID 135 (M): 2.557 -0.546 0.171 2.435 -1.160 ----- RESID 136 (P): ----- 0.207 -0.434 -1.350 -0.725 ----- RESID 137 (K): -2.823 0.276 1.477 -0.684 -0.463 ----- RESID 138 (S): 2.824 -0.366 0.050 2.050 -0.482 ----- RESID 139 (E): -0.873 0.087 -0.764 0.256 -0.478 ----- RESID 140 (D): 0.541 -0.292 -2.078 0.413 -0.539 ----- RESID 141 (E): 5.457 -1.642 -0.608 -1.378 0.127 ----- RESID 142 (E): -2.888 0.079 0.198 -0.029 -0.018 ----- RESID 143 (G): 1.770 ----- 1.689 0.707 ----- ----- RESID 144 (W): 0.009 -0.088 0.174 2.230 0.297 ----- RESID 145 (K): -0.649 -0.460 -1.025 1.777 0.087 ----- RESID 146 (K): -1.277 -0.266 0.858 0.706 1.060 ----- RESID 147 (F): 1.716 -0.044 -3.136 0.450 1.116 ----- RESID 148 (C): -4.372 -0.391 -0.482 -0.543 -0.529 ----- RESID 149 (L): -5.374 0.521 1.239 0.589 0.286 ----- RESID 150 (G): -1.434 ----- -1.145 -0.671 ----- ----- RESID 151 (E): -3.469 ----- ----- ----- ----- ----- RESID 152 (K): ----- 0.161 0.919 -0.606 -0.007 ----- RESID 153 (L): 2.235 0.321 0.037 -1.012 0.548 ----- RESID 154 (C): -0.586 0.201 -1.618 1.397 -0.943 ----- RESID 155 (A): 2.294 -0.022 1.330 0.889 -0.097 ----- RESID 156 (D): 0.954 0.325 0.464 -0.417 -0.506 ----- RESID 157 (G): -0.384 ----- -0.536 0.711 ----- ----- RESID 158 (A): -1.234 0.185 0.806 -0.634 0.739 ----- RESID 159 (V): -3.049 -0.069 0.864 0.582 1.004 ----- RESID 160 (G): 2.621 ----- -1.064 -1.593 ----- ----- RESID 161 (P): ----- 0.134 1.028 -1.170 0.521 ----- RESID 162 (A): 7.651 0.068 2.528 0.857 -1.619 ----- RESID 163 (T): -1.083 -0.175 0.736 1.480 -0.296 ----- RESID 164 (N): 3.649 -0.068 0.019 -0.341 0.402 ----- RESID 165 (E): 0.594 -0.088 0.441 1.535 3.301 ----- RESID 166 (S): 0.156 0.436 -1.277 -1.049 -0.243 ----- RESID 167 (P): ----- 0.166 0.862 -0.128 0.104 ----- RESID 168 (G): 3.185 ----- -1.077 -0.106 ----- ----- RESID 169 (I): -0.710 -0.298 0.109 0.101 0.217 ----- RESID 170 (D): 3.040 0.137 -0.585 -1.430 0.617 ----- RESID 171 (Y): 1.296 -0.126 -0.653 -2.290 -0.372 ----- RESID 172 (V): 2.869 -0.008 ----- 0.185 0.231 ----- RESID 173 (Q): 1.548 -0.091 ----- 1.401 0.549 ----- RESID 174 (I): -4.154 0.171 -0.505 0.812 0.447 ----- RESID 175 (G): 2.905 ----- -1.080 -1.416 ----- ----- RESID 176 (F): 0.950 -0.730 2.781 ----- 0.719 ----- RESID 178 (P): ----- ----- -1.543 -1.746 -6.332 ----- RESID 179 (L): 2.832 -0.737 0.607 0.673 -4.561 ----- RESID 180 (L): 7.742 -0.097 ----- 0.621 -1.227 ----- RESID 181 (S): ----- ----- -1.400 0.388 0.245 ----- RESID 182 (I): -2.934 0.317 -0.237 0.403 1.746 ----- RESID 183 (V): -7.781 0.507 1.395 -0.494 0.179 ----- RESID 184 (S): 0.576 0.055 -1.213 1.155 0.422 ----- RESID 185 (R): -3.107 -0.029 0.017 0.480 0.659 ----- RESID 186 (M): -0.955 0.124 -0.035 0.402 2.370 ----- RESID 187 (N): 1.597 0.150 -1.326 -2.213 -1.820 ----- RESID 188 (Q): -4.625 -0.011 0.820 -0.418 -0.529 ----- RESID 189 (A): 3.155 -0.123 1.049 0.285 -0.336 ----- RESID 190 (T): 1.755 -0.102 -1.414 0.885 -0.394 ----- RESID 191 (V): 1.225 -0.233 -0.352 1.717 0.519 ----- RESID 192 (T): -2.716 -0.459 -1.637 0.820 -0.277 ----- RESID 193 (S): 1.419 -0.552 -3.511 1.747 5.595 ----- RESID 194 (V): -2.689 -0.825 1.231 1.302 -1.500 ----- RESID 195 (L): 0.912 -0.195 0.866 1.409 -0.017 ----- RESID 196 (E): 3.291 0.454 -0.472 0.236 -1.244 ----- RESID 197 (Y): 0.750 0.430 2.416 -3.076 -1.665 ----- RESID 198 (L): -1.710 0.325 0.720 -0.405 -0.583 ----- RESID 199 (S): 2.636 0.483 2.433 2.079 0.158 ----- RESID 200 (N): 3.808 0.323 2.410 0.684 -1.359 ----- RESID 201 (W): 1.185 0.043 0.933 1.788 -0.732 ----- RESID 202 (F): 2.422 0.524 0.908 -5.583 -3.039 ----- RESID 203 (G): -0.167 ----- -0.575 2.209 ----- ----- RESID 204 (E): -2.938 0.858 0.197 -2.684 3.119 ----- RESID 205 (R): -2.283 0.352 -2.078 -1.741 2.396 ----- RESID 206 (D): -6.102 0.332 -0.777 -1.134 0.685 ----- RESID 207 (F): 2.326 -0.139 1.326 1.830 2.383 ----- RESID 208 (T): -2.432 0.358 0.782 -2.664 -0.554 ----- RESID 209 (P): ----- -0.322 -0.386 1.117 -0.007 ----- RESID 210 (E): -3.478 -0.290 1.039 2.354 -1.252 ----- RESID 211 (L): -2.894 -0.262 -0.467 -0.627 -0.092 ----- RESID 212 (G): 0.642 ----- -1.579 1.702 ----- ----- RESID 213 (R): -3.188 -1.279 0.626 0.174 -0.741 ----- RESID 214 (W): -2.249 -0.532 0.126 3.912 -0.342 ----- RESID 215 (L): -2.995 0.276 -0.200 0.318 0.691 ----- RESID 216 (Y): 1.213 -0.256 -1.251 0.805 3.054 ----- RESID 217 (A): -2.410 -0.006 -0.243 0.812 2.858 ----- RESID 218 (L): -2.671 0.150 1.237 0.790 -0.832 ----- RESID 219 (L): -0.381 0.228 0.448 0.489 0.276 ----- RESID 220 (A): -1.590 -0.465 -0.957 -0.045 -0.798 ----- RESID 221 (C): -3.596 -0.143 1.260 2.724 1.343 ----- RESID 222 (L): 0.533 0.129 1.235 0.384 0.548 ----- RESID 223 (E): 2.564 -0.365 -0.326 2.268 -1.824 ----- RESID 224 (K): 1.471 0.316 0.829 -2.333 3.154 ----- RESID 225 (P): ----- 0.047 -0.758 -1.214 2.186 ----- RESID 226 (L): -1.256 0.182 1.273 0.650 0.852 ----- RESID 227 (L): 0.220 0.247 -0.378 -0.268 -1.663 ----- RESID 228 (P): ----- 0.075 0.590 0.205 0.039 ----- RESID 229 (E): -0.996 -0.021 0.429 0.447 -0.501 ----- RESID 230 (A): -0.743 0.050 -1.623 -0.124 1.506 ----- RESID 231 (H): 1.120 -0.265 -1.324 1.954 1.008 ----- RESID 232 (S): -3.910 -0.156 0.727 0.317 -0.107 ----- RESID 233 (L): 0.708 0.165 1.232 -0.084 0.781 ----- RESID 234 (I): -2.201 0.519 -0.041 1.411 -0.452 ----- RESID 235 (R): 2.537 -0.046 -0.328 1.164 ----- ----- RESID 236 (Q): 1.860 -0.052 0.035 0.507 -0.008 ----- RESID 237 (L): 4.037 0.190 0.203 0.546 1.617 ----- RESID 238 (A): 0.849 0.042 0.295 0.724 -0.363 ----- RESID 239 (R): 2.282 -0.116 0.243 1.749 -0.056 ----- RESID 240 (R): 2.621 ----- 0.128 -1.272 ----- ----- RESID 241 (C): -0.436 0.013 0.219 2.565 0.259 ----- RESID 242 (S): -2.063 -0.230 ----- 0.401 -0.125 ----- RESID 243 (E): 0.628 -0.131 0.826 0.529 1.053 ----- RESID 244 (V): -1.697 -0.016 -0.042 0.003 0.506 ----- RESID 245 (R): 2.480 -0.345 -1.011 0.869 1.028 ----- RESID 246 (L): -2.738 0.108 0.934 -0.386 0.095 ----- RESID 247 (L): 0.243 0.163 0.158 -0.502 0.224 ----- RESID 248 (V): -2.206 0.119 0.190 -0.783 -0.207 ----- RESID 249 (D): 1.121 0.018 0.019 -0.409 0.744 ----- RESID 250 (S): -1.028 -0.132 -0.600 0.559 0.050 ----- RESID 251 (K): -2.774 0.018 -0.863 -0.533 0.243 ----- RESID 252 (D): 0.056 0.013 -0.652 0.236 0.488 ----- RESID 253 (D): 3.035 0.073 ----- -0.681 1.792 ----- RESID 254 (E): 7.564 ----- ----- 0.592 -0.336 ----- RESID 255 (R): -1.439 -0.094 -0.352 -0.067 ----- ----- RESID 256 (V): -4.270 -0.364 ----- 1.043 -0.456 ----- RESID 257 (P): ----- -0.596 -0.767 -0.428 0.996 ----- RESID 258 (A): -3.303 -0.224 -1.255 0.137 2.788 ----- RESID 259 (L): -1.777 -0.193 -0.252 -0.195 -0.335 ----- RESID 260 (N): -1.399 -0.218 1.039 -0.553 -1.016 ----- RESID 261 (L): 1.557 -0.060 -2.297 -3.004 -1.168 ----- RESID 262 (L): -1.121 -0.095 0.260 1.227 0.621 ----- RESID 263 (I): -0.057 -0.393 0.652 2.627 2.706 ----- RESID 264 (C): 2.449 0.179 -1.092 -2.093 -1.486 ----- RESID 265 (L): -2.591 0.018 1.351 0.488 -0.948 ----- RESID 266 (V): -0.154 0.259 ----- 2.022 0.581 ----- RESID 267 (S): -0.764 -0.387 -0.253 -1.067 0.939 ----- RESID 268 (R): -3.135 0.369 -0.565 -2.261 0.332 ----- RESID 269 (Y): -1.208 -0.024 -0.488 1.463 -0.129 ----- RESID 270 (F): -3.759 -0.161 0.014 1.231 -1.627 ----- RESID 271 (D): -3.916 0.266 -0.302 -0.464 0.199 ----- RESID 272 (Q): -2.804 0.874 -0.311 -4.074 -1.840 ----- RESID 273 (R): -4.108 -0.315 -0.191 0.995 0.717 ----- RESID 274 (D): -4.500 -0.039 -0.425 -1.347 -1.501 ----- RESID 275 (L): 0.799 -0.029 -1.277 -0.361 -0.621 ----- RESID 276 (A): -2.302 0.203 0.532 -2.839 0.685 ----- RESID 277 (D): 7.079 -0.075 0.498 0.647 -1.250 ----- RESID 278 (E): 4.156 0.008 -1.380 -0.013 -0.109 ----- RESID 279 (P): ----- -0.018 -0.330 -1.541 -0.162 ----- RESID 280 (S): 6.453 -0.212 1.341 -1.039 -1.260 ----- RESID 281 (L): 6.530 -0.317 0.843 -0.806 0.823 ----- RESID 282 (E): 7.301 0.475 -0.037 -1.528 1.624 ----- DATA CS_STAT_INFO N RMS: 2.910 ppm Count: 173 Average Difference: -0.183 +/- 2.912 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 181 Average Difference: 0.005 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.047 ppm Count: 177 Average Difference: -0.035 +/- 1.049 ppm DATA CS_STAT_INFO CA RMS: 1.416 ppm Count: 184 Average Difference: -0.086 +/- 1.417 ppm DATA CS_STAT_INFO CB RMS: 1.329 ppm Count: 174 Average Difference: -0.122 +/- 1.327 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 96 (Y): HA 4.500 4.500 4.804 -0.304 RESID 96 (Y): C 175.185 175.185 177.342 -2.157 RESID 96 (Y): CA 57.577 57.577 57.647 -0.070 RESID 96 (Y): CB 38.975 38.975 38.395 0.580 RESID 97 (S): N 117.165 117.165 118.689 -1.524 RESID 97 (S): HA 4.445 4.445 4.418 0.027 RESID 97 (S): C 172.747 172.747 174.474 -1.727 RESID 97 (S): CA 56.428 56.428 61.152 -4.724 RESID 97 (S): CB 63.554 63.554 61.838 1.716 RESID 98 (P): HA 4.608 4.608 4.669 -0.061 RESID 98 (P): C 177.281 177.281 176.241 1.040 RESID 98 (P): CA 62.243 62.243 62.324 -0.081 RESID 98 (P): CB 32.637 32.637 31.304 1.333 RESID 99 (T): N 113.440 113.440 115.272 -1.832 RESID 99 (T): HA 4.243 4.243 3.984 0.259 RESID 99 (T): C 175.850 175.850 175.800 0.050 RESID 99 (T): CA 61.853 61.853 63.046 -1.193 RESID 99 (T): CB 70.651 70.651 69.284 1.367 RESID 100 (L): N 122.812 122.812 127.189 -4.377 RESID 100 (L): HA 4.096 4.096 4.083 0.013 RESID 100 (L): C 179.152 179.152 178.808 0.344 RESID 100 (L): CA 58.127 58.127 57.639 0.488 RESID 100 (L): CB 41.270 41.270 41.435 -0.165 RESID 101 (Q): N 117.908 117.908 119.122 -1.214 RESID 101 (Q): HA 4.126 4.126 4.064 0.062 RESID 101 (Q): C 178.219 178.219 178.934 -0.715 RESID 101 (Q): CA 59.803 59.803 58.864 0.939 RESID 101 (Q): CB 28.137 28.137 28.521 -0.384 RESID 102 (W): N 121.784 121.784 119.874 1.910 RESID 102 (W): HA 4.155 4.155 4.556 -0.401 RESID 102 (W): C 178.685 178.685 178.017 0.668 RESID 102 (W): CA 62.579 62.579 58.668 3.911 RESID 102 (W): CB 29.029 29.029 28.671 0.358 RESID 103 (Q): N 117.024 117.024 120.093 -3.069 RESID 103 (Q): HA 3.980 3.980 3.031 0.949 RESID 103 (Q): C 178.050 178.050 177.966 0.084 RESID 103 (Q): CA 60.048 60.048 58.737 1.311 RESID 103 (Q): CB 27.808 27.808 28.394 -0.586 RESID 104 (Q): N 117.440 117.440 118.537 -1.097 RESID 104 (Q): HA 3.918 3.918 3.922 -0.004 RESID 104 (Q): C 179.675 179.675 178.517 1.158 RESID 104 (Q): CA 59.003 59.003 58.771 0.232 RESID 104 (Q): CB 28.017 28.017 28.599 -0.583 RESID 105 (Q): N 120.643 120.643 117.853 2.790 RESID 105 (Q): HA 4.048 4.048 3.834 0.214 RESID 105 (Q): C 178.973 178.973 178.518 0.455 RESID 105 (Q): CA 58.756 58.756 59.120 -0.363 RESID 105 (Q): CB 27.881 27.881 28.202 -0.321 RESID 106 (Q): N 117.528 117.528 118.184 -0.656 RESID 106 (Q): HA 3.899 3.899 4.108 -0.209 RESID 106 (Q): C 180.383 180.383 178.239 2.144 RESID 106 (Q): CA 57.248 57.248 58.432 -1.184 RESID 106 (Q): CB 25.974 25.974 28.134 -2.160 RESID 107 (V): N 122.091 122.091 118.250 3.841 RESID 107 (V): HA 3.510 3.510 3.701 -0.191 RESID 107 (V): C 177.335 177.335 177.781 -0.446 RESID 107 (V): CA 67.461 67.461 65.680 1.781 RESID 107 (V): CB 31.668 31.668 30.939 0.728 RESID 108 (A): N 123.158 123.158 121.615 1.543 RESID 108 (A): HA 4.214 4.214 3.870 0.344 RESID 108 (A): C 181.095 181.095 179.695 1.400 RESID 108 (A): CA 55.399 55.399 55.415 -0.016 RESID 108 (A): CB 17.894 17.894 17.837 0.057 RESID 109 (Q): N 117.356 117.356 118.518 -1.162 RESID 109 (Q): HA 4.130 4.130 4.109 0.021 RESID 109 (Q): C 178.527 178.527 177.970 0.557 RESID 109 (Q): CA 58.554 58.554 58.384 0.170 RESID 109 (Q): CB 28.292 28.292 28.578 -0.286 RESID 110 (F): N 121.228 121.228 120.418 0.810 RESID 110 (F): HA 4.414 4.414 4.135 0.279 RESID 110 (F): C 177.032 177.032 177.510 -0.478 RESID 110 (F): CA 60.296 60.296 61.265 -0.969 RESID 110 (F): CB 39.876 39.876 39.138 0.738 RESID 111 (S): N 113.322 113.322 112.997 0.325 RESID 111 (S): HA 3.831 3.831 4.357 -0.526 RESID 111 (S): C 177.382 177.382 176.958 0.424 RESID 111 (S): CA 62.141 62.141 61.438 0.703 RESID 111 (S): CB 62.815 62.815 63.112 -0.297 RESID 112 (T): N 118.330 118.330 118.266 0.064 RESID 112 (T): HA 3.919 3.919 4.114 -0.195 RESID 112 (T): C 176.028 176.028 176.331 -0.303 RESID 112 (T): CA 66.668 66.668 65.919 0.748 RESID 112 (T): CB 68.590 68.590 68.624 -0.034 RESID 113 (V): N 124.537 124.537 119.966 4.571 RESID 113 (V): HA 3.634 3.634 3.586 0.049 RESID 113 (V): C 178.449 178.449 177.259 1.190 RESID 113 (V): CA 67.193 67.193 66.864 0.329 RESID 113 (V): CB 31.856 31.856 31.045 0.811 RESID 114 (R): N 118.481 118.481 117.102 1.379 RESID 114 (R): HA 3.533 3.533 3.853 -0.320 RESID 114 (R): C 179.350 179.350 178.336 1.014 RESID 114 (R): CA 60.002 60.002 59.145 0.857 RESID 114 (R): CB 30.391 30.391 29.288 1.103 RESID 115 (Q): N 119.179 119.179 118.618 0.561 RESID 115 (Q): HA 4.089 4.089 4.058 0.031 RESID 115 (Q): C 178.700 178.700 178.290 0.410 RESID 115 (Q): CA 58.828 58.828 58.425 0.403 RESID 115 (Q): CB 28.230 28.230 28.272 -0.042 RESID 116 (N): N 120.054 120.054 118.949 1.105 RESID 116 (N): HA 4.334 4.334 4.251 0.083 RESID 116 (N): C 178.100 178.100 177.539 0.561 RESID 116 (N): CA 56.052 56.052 55.578 0.474 RESID 116 (N): CB 37.526 37.526 37.781 -0.255 RESID 117 (V): N 122.251 122.251 118.669 3.582 RESID 117 (V): HA 3.699 3.699 3.729 -0.030 RESID 117 (V): C 178.103 178.103 177.293 0.810 RESID 117 (V): CA 66.907 66.907 66.058 0.849 RESID 117 (V): CB 31.575 31.575 31.652 -0.077 RESID 118 (N): N 116.050 116.050 117.797 -1.747 RESID 118 (N): HA 4.434 4.434 4.445 -0.011 RESID 118 (N): C 178.086 178.086 177.056 1.030 RESID 118 (N): CA 56.501 56.501 56.284 0.217 RESID 118 (N): CB 38.954 38.954 38.545 0.408 RESID 119 (K): N 119.425 119.425 119.173 0.252 RESID 119 (K): HA 4.043 4.043 3.929 0.114 RESID 119 (K): C 178.586 178.586 179.418 -0.832 RESID 119 (K): CA 59.138 59.138 59.413 -0.275 RESID 119 (K): CB 32.884 32.884 32.082 0.802 RESID 120 (H): N 114.200 114.200 116.786 -2.586 RESID 120 (H): HA 5.122 5.122 4.726 0.396 RESID 120 (H): C 175.955 175.955 177.728 -1.773 RESID 120 (H): CA 56.461 56.461 57.719 -1.258 RESID 120 (H): CB 31.124 31.124 29.494 1.630 RESID 121 (R): N 122.648 122.648 120.762 1.886 RESID 121 (R): HA 4.262 4.262 4.169 0.093 RESID 121 (R): C 177.934 177.934 178.729 -0.795 RESID 121 (R): CA 61.263 61.263 60.162 1.101 RESID 121 (R): CB 30.398 30.398 30.090 0.308 RESID 122 (S): N 112.283 112.283 113.218 -0.935 RESID 122 (S): HA 4.101 4.101 4.261 -0.160 RESID 122 (S): C 176.528 176.528 176.133 0.395 RESID 122 (S): CA 61.974 61.974 60.996 0.978 RESID 122 (S): CB 62.389 62.389 62.835 -0.446 RESID 123 (H): N 121.322 121.322 120.782 0.540 RESID 123 (H): HA 4.086 4.086 4.326 -0.240 RESID 123 (H): C 177.890 177.890 177.887 0.003 RESID 123 (H): CA 59.262 59.262 58.847 0.415 RESID 123 (H): CB 29.235 29.235 29.848 -0.613 RESID 124 (W): N 120.217 120.217 120.557 -0.340 RESID 124 (W): HA 4.188 4.188 4.103 0.085 RESID 124 (W): C 178.275 178.275 178.533 -0.258 RESID 124 (W): CA 60.368 60.368 58.979 1.389 RESID 124 (W): CB 29.688 29.688 29.356 0.332 RESID 125 (K): N 117.737 117.737 119.950 -2.213 RESID 125 (K): HA 4.085 4.085 4.020 0.065 RESID 125 (K): C 176.317 176.317 177.129 -0.812 RESID 125 (K): CA 58.549 58.549 58.789 -0.240 RESID 125 (K): CB 32.244 32.244 32.382 -0.138 RESID 126 (S): N 111.437 111.437 111.104 0.333 RESID 126 (S): HA 4.404 4.404 4.409 -0.005 RESID 126 (S): C 174.663 174.663 175.299 -0.636 RESID 126 (S): CA 58.816 58.816 59.388 -0.572 RESID 126 (S): CB 64.064 64.064 63.649 0.415 RESID 127 (Q): N 121.065 121.065 120.615 0.450 RESID 127 (Q): HA 4.143 4.143 4.580 -0.437 RESID 127 (Q): C 175.675 175.675 174.738 0.937 RESID 127 (Q): CA 54.598 54.598 55.143 -0.545 RESID 127 (Q): CB 29.016 29.016 30.320 -1.304 RESID 128 (Q): N 122.790 122.790 120.689 2.101 RESID 128 (Q): HA 4.168 4.168 4.204 -0.036 RESID 128 (Q): C 176.252 176.252 176.604 -0.352 RESID 128 (Q): CA 56.279 56.279 56.175 0.104 RESID 128 (Q): CB 29.123 29.123 29.290 -0.167 RESID 129 (L): N 125.901 125.901 116.808 9.093 RESID 129 (L): HA 4.393 4.393 4.147 0.246 RESID 129 (L): C 177.327 177.327 176.062 1.265 RESID 129 (L): CA 54.367 54.367 55.771 -1.404 RESID 129 (L): CB 43.272 43.272 39.982 3.290 RESID 130 (D): N 123.337 123.337 122.721 0.616 RESID 130 (D): HA 4.527 4.527 4.716 -0.189 RESID 130 (D): C 177.425 177.425 176.895 0.530 RESID 130 (D): CA 55.088 55.088 54.615 0.473 RESID 130 (D): CB 41.968 41.968 42.640 -0.672 RESID 131 (S): N 117.891 117.891 116.570 1.321 RESID 131 (S): HA 4.202 4.202 4.262 -0.060 RESID 131 (S): C 174.632 174.632 174.902 -0.270 RESID 131 (S): CA 60.465 60.465 61.665 -1.200 RESID 131 (S): CB 63.170 63.170 63.678 -0.508 RESID 132 (N): N 118.046 118.046 114.913 3.133 RESID 132 (N): HA 4.672 4.672 4.873 -0.201 RESID 132 (N): C 174.753 174.753 173.673 1.080 RESID 132 (N): CA 53.673 53.673 53.749 -0.076 RESID 132 (N): CB 38.334 38.334 39.311 -0.977 RESID 133 (V): N 121.404 121.404 120.383 1.021 RESID 133 (V): HA 3.787 3.787 4.507 -0.720 RESID 133 (V): C 174.893 174.893 173.879 1.014 RESID 133 (V): CA 62.549 62.549 61.352 1.197 RESID 133 (V): CB 31.879 31.879 32.115 -0.236 RESID 134 (T): N 123.751 123.751 126.039 -2.288 RESID 134 (T): HA 4.231 4.231 4.320 -0.089 RESID 134 (T): C 173.798 173.798 173.271 0.527 RESID 134 (T): CA 60.795 60.795 61.468 -0.673 RESID 134 (T): CB 69.548 69.548 69.679 -0.131 RESID 135 (M): N 126.730 126.730 125.684 1.046 RESID 135 (M): HA 3.330 3.330 3.973 -0.643 RESID 135 (M): C 172.995 172.995 173.780 -0.785 RESID 135 (M): CA 53.714 53.714 50.089 3.625 RESID 135 (M): CB 32.175 32.175 30.751 1.424 RESID 136 (P): HA 4.071 4.071 3.946 0.125 RESID 136 (P): C 175.496 175.496 176.018 -0.522 RESID 136 (P): CA 61.536 61.536 63.888 -2.352 RESID 136 (P): CB 30.477 30.477 31.651 -1.174 RESID 137 (K): N 120.647 120.647 114.206 6.441 RESID 137 (K): HA 4.252 4.252 4.316 -0.064 RESID 137 (K): C 179.964 179.964 177.582 2.382 RESID 137 (K): CA 56.651 56.651 56.721 -0.070 RESID 137 (K): CB 32.293 32.293 32.089 0.204 RESID 138 (S): N 118.929 118.929 116.042 2.887 RESID 138 (S): HA 4.170 4.170 4.126 0.044 RESID 138 (S): C 175.171 175.171 175.571 -0.400 RESID 138 (S): CA 63.324 63.324 60.862 2.462 RESID 138 (S): CB 62.860 62.860 62.953 -0.093 RESID 139 (E): N 117.137 117.137 117.081 0.056 RESID 139 (E): HA 4.372 4.372 4.230 0.142 RESID 139 (E): C 175.738 175.738 175.838 -0.100 RESID 139 (E): CA 57.543 57.543 57.670 -0.127 RESID 139 (E): CB 28.801 28.801 29.302 -0.501 RESID 140 (D): N 121.275 121.275 120.443 0.832 RESID 140 (D): HA 4.626 4.626 4.858 -0.232 RESID 140 (D): C 173.775 173.775 175.808 -2.033 RESID 140 (D): CA 52.445 52.445 53.846 -1.401 RESID 140 (D): CB 39.864 39.864 41.304 -1.440 RESID 141 (E): N 127.790 127.790 122.908 4.882 RESID 141 (E): HA 2.317 2.317 3.779 -1.462 RESID 141 (E): C 177.695 177.695 178.525 -0.830 RESID 141 (E): CA 59.241 59.241 59.509 -0.268 RESID 141 (E): CB 29.779 29.779 29.703 0.076 RESID 142 (E): N 116.405 116.405 119.298 -2.893 RESID 142 (E): HA 3.921 3.921 3.931 -0.010 RESID 142 (E): C 179.454 179.454 179.073 0.381 RESID 142 (E): CA 58.891 58.891 58.653 0.238 RESID 142 (E): CB 29.018 29.018 28.835 0.183 RESID 143 (G): N 108.715 108.715 106.963 1.752 RESID 143 (G): C 177.624 177.624 175.628 1.996 RESID 143 (G): CA 47.291 47.291 46.388 0.903 RESID 144 (W): N 123.257 123.257 123.039 0.218 RESID 144 (W): HA 4.178 4.178 4.475 -0.297 RESID 144 (W): C 178.411 178.411 178.615 -0.204 RESID 144 (W): CA 61.970 61.970 59.875 2.095 RESID 144 (W): CB 30.110 30.110 28.933 1.177 RESID 145 (K): N 119.430 119.430 120.636 -1.206 RESID 145 (K): HA 3.467 3.467 3.929 -0.462 RESID 145 (K): C 177.648 177.648 178.526 -0.878 RESID 145 (K): CA 61.396 61.396 60.309 1.087 RESID 145 (K): CB 32.320 32.320 32.354 -0.034 RESID 146 (K): N 116.685 116.685 118.523 -1.838 RESID 146 (K): HA 3.753 3.753 4.051 -0.298 RESID 146 (K): C 179.491 179.491 178.645 0.846 RESID 146 (K): CA 59.467 59.467 58.758 0.709 RESID 146 (K): CB 32.554 32.554 31.674 0.880 RESID 147 (F): N 122.791 122.791 120.124 2.667 RESID 147 (F): HA 4.148 4.148 4.193 -0.045 RESID 147 (F): C 175.416 175.416 178.088 -2.672 RESID 147 (F): CA 61.782 61.782 61.318 0.465 RESID 147 (F): CB 40.396 40.396 39.345 1.051 RESID 148 (C): N 113.276 113.276 117.297 -4.021 RESID 148 (C): HA 4.021 4.021 4.106 -0.085 RESID 148 (C): C 175.146 175.146 175.270 -0.124 RESID 148 (C): CA 62.265 62.265 63.230 -0.965 RESID 148 (C): CB 27.880 27.880 27.657 0.223 RESID 149 (L): N 112.756 112.756 116.630 -3.874 RESID 149 (L): HA 4.218 4.218 3.924 0.294 RESID 149 (L): C 177.534 177.534 176.342 1.192 RESID 149 (L): CA 54.252 54.252 53.714 0.538 RESID 149 (L): CB 41.974 41.974 41.445 0.529 RESID 150 (G): N 107.092 107.092 108.053 -0.961 RESID 150 (G): C 173.375 173.375 173.902 -0.527 RESID 150 (G): CA 44.666 44.666 45.544 -0.878 RESID 151 (E): N 118.364 118.364 119.730 -1.366 RESID 152 (K): HA 4.106 4.106 4.001 0.105 RESID 152 (K): C 178.231 178.231 177.423 0.808 RESID 152 (K): CA 58.885 58.885 59.412 -0.527 RESID 152 (K): CB 32.213 32.213 32.179 0.034 RESID 153 (L): N 119.657 119.657 116.024 3.633 RESID 153 (L): HA 4.385 4.385 4.114 0.271 RESID 153 (L): C 178.463 178.463 177.970 0.493 RESID 153 (L): CA 56.188 56.188 56.878 -0.690 RESID 153 (L): CB 42.157 42.157 41.778 0.379 RESID 154 (C): N 116.158 116.158 115.418 0.740 RESID 154 (C): HA 4.548 4.548 4.269 0.279 RESID 154 (C): C 174.526 174.526 176.161 -1.635 RESID 154 (C): CA 60.472 60.472 60.186 0.286 RESID 154 (C): CB 27.945 27.945 27.950 -0.005 RESID 155 (A): N 124.147 124.147 120.789 3.358 RESID 155 (A): HA 4.380 4.380 4.024 0.356 RESID 155 (A): C 177.391 177.391 176.749 0.642 RESID 155 (A): CA 52.727 52.727 54.216 -1.489 RESID 155 (A): CB 19.354 19.354 18.718 0.635 RESID 156 (D): N 119.603 119.603 116.638 2.965 RESID 156 (D): HA 4.608 4.608 4.609 -0.001 RESID 156 (D): C 176.796 176.796 176.252 0.544 RESID 156 (D): CA 54.630 54.630 54.427 0.203 RESID 156 (D): CB 41.169 41.169 42.320 -1.151 RESID 157 (G): N 109.205 109.205 109.014 0.191 RESID 157 (G): C 173.865 173.865 173.871 -0.006 RESID 157 (G): CA 45.414 45.414 45.373 0.041 RESID 158 (A): N 123.588 123.588 126.303 -2.715 RESID 158 (A): HA 4.371 4.371 4.572 -0.201 RESID 158 (A): C 177.642 177.642 177.032 0.610 RESID 158 (A): CA 52.464 52.464 51.556 0.908 RESID 158 (A): CB 19.364 19.364 18.191 1.173 RESID 159 (V): N 118.925 118.925 123.631 -4.706 RESID 159 (V): HA 4.172 4.172 3.862 0.310 RESID 159 (V): C 176.331 176.331 176.200 0.131 RESID 159 (V): CA 62.091 62.091 63.890 -1.799 RESID 159 (V): CB 32.935 32.935 29.996 2.939 RESID 160 (G): N 112.655 112.655 117.111 -4.456 RESID 160 (G): C 171.620 171.620 173.170 -1.550 RESID 160 (G): CA 44.473 44.473 45.744 -1.271 RESID 161 (P): HA 4.422 4.422 4.328 0.094 RESID 161 (P): C 176.808 176.808 176.836 -0.028 RESID 161 (P): CA 63.101 63.101 63.313 -0.212 RESID 161 (P): CB 32.203 32.203 31.645 0.558 RESID 162 (A): N 124.348 124.348 118.392 5.956 RESID 162 (A): HA 4.380 4.380 3.955 0.425 RESID 162 (A): C 178.026 178.026 177.137 0.889 RESID 162 (A): CA 52.450 52.450 53.001 -0.551 RESID 162 (A): CB 19.240 19.240 16.756 2.484 RESID 163 (T): N 113.128 113.128 113.292 -0.164 RESID 163 (T): HA 4.328 4.328 3.989 0.339 RESID 163 (T): C 174.355 174.355 175.205 -0.850 RESID 163 (T): CA 61.670 61.670 65.201 -3.531 RESID 163 (T): CB 69.971 69.971 69.367 0.604 RESID 164 (N): N 120.319 120.319 116.213 4.106 RESID 164 (N): HA 4.697 4.697 4.401 0.296 RESID 164 (N): C 174.988 174.988 173.871 1.117 RESID 164 (N): CA 53.427 53.427 54.126 -0.699 RESID 164 (N): CB 38.927 38.927 37.712 1.214 RESID 165 (E): N 120.868 120.868 118.701 2.167 RESID 165 (E): HA 4.289 4.289 4.411 -0.122 RESID 165 (E): C 176.177 176.177 175.977 0.200 RESID 165 (E): CA 56.577 56.577 56.420 0.157 RESID 165 (E): CB 30.417 30.417 29.600 0.817 RESID 166 (S): N 117.833 117.833 120.017 -2.184 RESID 166 (S): HA 4.740 4.740 4.826 -0.086 RESID 166 (S): C 172.694 172.694 173.138 -0.444 RESID 166 (S): CA 56.198 56.198 55.312 0.886 RESID 166 (S): CB 63.407 63.407 63.184 0.223 RESID 167 (P): HA 4.429 4.429 4.485 -0.056 RESID 167 (P): C 177.265 177.265 176.352 0.913 RESID 167 (P): CA 63.422 63.422 63.458 -0.036 RESID 167 (P): CB 32.082 32.082 30.098 1.984 RESID 168 (G): N 108.837 108.837 106.876 1.961 RESID 168 (G): C 173.590 173.590 174.322 -0.732 RESID 168 (G): CA 45.059 45.059 45.481 -0.422 RESID 169 (I): N 119.691 119.691 118.817 0.874 RESID 169 (I): HA 4.001 4.001 4.551 -0.550 RESID 169 (I): C 175.275 175.275 174.585 0.690 RESID 169 (I): CA 60.878 60.878 60.087 0.791 RESID 169 (I): CB 38.625 38.625 40.191 -1.566 RESID 170 (D): N 124.583 124.583 116.170 8.413 RESID 170 (D): HA 4.552 4.552 4.490 0.062 RESID 170 (D): C 176.515 176.515 177.420 -0.905 RESID 170 (D): CA 53.250 53.250 55.526 -2.276 RESID 170 (D): CB 40.985 40.985 40.188 0.797 RESID 171 (Y): N 122.414 122.414 120.199 2.215 RESID 171 (Y): HA 4.135 4.135 4.138 -0.003 RESID 171 (Y): C 177.214 177.214 177.705 -0.491 RESID 171 (Y): CA 58.577 58.577 60.803 -2.226 RESID 171 (Y): CB 36.911 36.911 37.853 -0.942 RESID 172 (V): N 120.335 120.335 116.115 4.220 RESID 172 (V): HA 3.829 3.829 3.891 -0.062 RESID 172 (V): CA 64.861 64.861 63.719 1.142 RESID 172 (V): CB 31.768 31.768 31.587 0.181 RESID 173 (Q): N 118.304 118.304 115.168 3.136 RESID 173 (Q): HA 4.200 4.200 4.350 -0.150 RESID 173 (Q): CA 57.939 57.939 55.762 2.177 RESID 173 (Q): CB 29.689 29.689 28.794 0.895 RESID 174 (I): N 114.015 114.015 118.117 -4.102 RESID 174 (I): HA 4.394 4.394 4.132 0.262 RESID 174 (I): C 175.688 175.688 176.397 -0.709 RESID 174 (I): CA 61.928 61.928 61.035 0.893 RESID 174 (I): CB 39.316 39.316 39.405 -0.089 RESID 175 (G): N 112.321 112.321 109.634 2.687 RESID 175 (G): C 172.615 172.615 173.404 -0.789 RESID 175 (G): CA 44.282 44.282 45.515 -1.233 RESID 176 (F): N 122.188 122.188 121.890 0.298 RESID 176 (F): HA 4.188 4.188 4.731 -0.543 RESID 176 (F): C 176.978 176.978 173.891 3.087 RESID 176 (F): CB 38.848 38.848 39.151 -0.303 RESID 178 (P): C 174.133 174.133 176.027 -1.894 RESID 178 (P): CA 61.575 61.575 63.257 -1.682 RESID 178 (P): CB 25.894 25.894 32.321 -6.427 RESID 179 (L): N 123.609 123.609 121.755 1.854 RESID 179 (L): HA 3.950 3.950 4.705 -0.755 RESID 179 (L): C 178.367 178.367 178.167 0.200 RESID 179 (L): CA 54.063 54.063 53.890 0.173 RESID 179 (L): CB 40.990 40.990 45.450 -4.460 RESID 180 (L): N 128.572 128.572 120.779 7.793 RESID 180 (L): HA 3.828 3.828 4.085 -0.257 RESID 180 (L): CA 58.807 58.807 57.803 1.004 RESID 180 (L): CB 40.276 40.276 41.797 -1.521 RESID 181 (S): C 174.642 174.642 176.291 -1.649 RESID 181 (S): CA 60.987 60.987 60.813 0.174 RESID 181 (S): CB 61.741 61.741 61.494 0.247 RESID 182 (I): N 119.605 119.605 121.659 -2.054 RESID 182 (I): HA 4.149 4.149 3.734 0.415 RESID 182 (I): C 177.877 177.877 177.646 0.231 RESID 182 (I): CA 64.361 64.361 65.037 -0.676 RESID 182 (I): CB 39.646 39.646 38.337 1.309 RESID 183 (V): N 110.797 110.797 118.458 -7.661 RESID 183 (V): HA 4.243 4.243 3.701 0.542 RESID 183 (V): C 179.893 179.893 177.656 2.237 RESID 183 (V): CA 65.075 65.075 66.176 -1.101 RESID 183 (V): CB 30.986 30.986 31.017 -0.031 RESID 184 (S): N 115.563 115.563 115.371 0.192 RESID 184 (S): HA 4.174 4.174 4.160 0.014 RESID 184 (S): C 173.984 173.984 175.456 -1.472 RESID 184 (S): CA 62.253 62.253 61.032 1.221 RESID 184 (S): CB 63.338 63.338 63.166 0.172 RESID 185 (R): N 116.202 116.202 117.030 -0.828 RESID 185 (R): HA 4.243 4.243 4.403 -0.160 RESID 185 (R): C 176.021 176.021 176.863 -0.842 RESID 185 (R): CA 56.203 56.203 56.073 0.130 RESID 185 (R): CB 31.515 31.515 30.206 1.310 RESID 186 (M): N 119.479 119.479 121.975 -2.496 RESID 186 (M): HA 4.416 4.416 4.564 -0.148 RESID 186 (M): C 175.734 175.734 174.980 0.754 RESID 186 (M): CA 55.830 55.830 56.521 -0.691 RESID 186 (M): CB 34.738 34.738 33.497 1.241 RESID 187 (N): N 123.186 123.186 124.345 -1.159 RESID 187 (N): HA 4.750 4.750 4.746 0.004 RESID 187 (N): C 175.022 175.022 176.590 -1.568 RESID 187 (N): CA 51.625 51.625 53.289 -1.664 RESID 187 (N): CB 37.533 37.533 38.488 -0.955 RESID 188 (Q): N 117.929 117.929 123.018 -5.089 RESID 188 (Q): HA 3.893 3.893 4.025 -0.132 RESID 188 (Q): C 178.714 178.714 178.068 0.646 RESID 188 (Q): CA 59.063 59.063 59.413 -0.350 RESID 188 (Q): CB 28.347 28.347 28.874 -0.527 RESID 189 (A): N 123.962 123.962 121.654 2.308 RESID 189 (A): HA 4.044 4.044 4.144 -0.100 RESID 189 (A): C 180.198 180.198 179.421 0.777 RESID 189 (A): CA 55.111 55.111 54.751 0.360 RESID 189 (A): CB 17.659 17.659 18.140 -0.481 RESID 190 (T): N 117.279 117.279 114.490 2.789 RESID 190 (T): HA 3.710 3.710 3.872 -0.162 RESID 190 (T): C 174.750 174.750 176.601 -1.851 RESID 190 (T): CA 67.393 67.393 66.045 1.348 RESID 190 (T): CB 68.105 68.105 68.292 -0.187 RESID 191 (V): N 122.239 122.239 120.618 1.621 RESID 191 (V): HA 3.186 3.186 3.782 -0.596 RESID 191 (V): C 176.882 176.882 177.491 -0.609 RESID 191 (V): CA 67.527 67.527 66.154 1.373 RESID 191 (V): CB 32.123 32.123 31.060 1.063 RESID 192 (T): N 111.894 111.894 114.274 -2.380 RESID 192 (T): HA 3.459 3.459 3.998 -0.539 RESID 192 (T): C 175.666 175.666 177.348 -1.682 RESID 192 (T): CA 67.533 67.533 66.732 0.801 RESID 192 (T): CB 68.248 68.248 68.397 -0.149 RESID 193 (S): N 118.686 118.686 117.743 0.943 RESID 193 (S): HA 3.713 3.713 4.139 -0.426 RESID 193 (S): C 173.226 173.226 176.462 -3.236 RESID 193 (S): CA 62.746 62.746 61.315 1.431 RESID 193 (S): CB 68.162 68.162 62.832 5.330 RESID 194 (V): N 120.000 120.000 122.625 -2.625 RESID 194 (V): HA 2.900 2.900 3.577 -0.677 RESID 194 (V): C 177.845 177.845 176.673 1.172 RESID 194 (V): CA 66.958 66.958 65.367 1.591 RESID 194 (V): CB 30.114 30.114 31.460 -1.347 RESID 195 (L): N 120.329 120.329 120.300 0.029 RESID 195 (L): HA 3.821 3.821 3.963 -0.142 RESID 195 (L): C 178.974 178.974 177.730 1.244 RESID 195 (L): CA 58.551 58.551 57.560 0.991 RESID 195 (L): CB 41.636 41.636 41.819 -0.183 RESID 196 (E): N 122.806 122.806 119.045 3.761 RESID 196 (E): HA 4.399 4.399 3.902 0.497 RESID 196 (E): C 178.134 178.134 178.783 -0.649 RESID 196 (E): CA 59.992 59.992 59.436 0.556 RESID 196 (E): CB 28.155 28.155 29.242 -1.087 RESID 197 (Y): N 120.410 120.410 118.029 2.381 RESID 197 (Y): HA 4.657 4.657 4.367 0.290 RESID 197 (Y): C 179.872 179.872 178.246 1.626 RESID 197 (Y): CA 57.821 57.821 58.879 -1.058 RESID 197 (Y): CB 36.786 36.786 37.651 -0.865 RESID 198 (L): N 117.434 117.434 119.886 -2.452 RESID 198 (L): HA 4.226 4.226 3.942 0.284 RESID 198 (L): C 179.537 179.537 179.188 0.349 RESID 198 (L): CA 57.633 57.633 57.995 -0.362 RESID 198 (L): CB 40.866 40.866 41.436 -0.570 RESID 199 (S): N 117.148 117.148 113.103 4.045 RESID 199 (S): HA 4.345 4.345 4.223 0.122 RESID 199 (S): C 177.663 177.663 176.357 1.306 RESID 199 (S): CA 62.939 62.939 61.221 1.718 RESID 199 (S): CB 62.782 62.782 63.251 -0.469 RESID 200 (N): N 122.493 122.493 118.760 3.733 RESID 200 (N): HA 4.533 4.533 4.621 -0.088 RESID 200 (N): C 178.804 178.804 176.802 2.002 RESID 200 (N): CA 55.638 55.638 55.345 0.293 RESID 200 (N): CB 36.952 36.952 38.428 -1.476 RESID 201 (W): N 122.614 122.614 120.099 2.515 RESID 201 (W): HA 4.282 4.282 4.389 -0.107 RESID 201 (W): C 177.974 177.974 178.041 -0.067 RESID 201 (W): CA 61.575 61.575 59.390 2.185 RESID 201 (W): CB 29.515 29.515 29.813 -0.298 RESID 202 (F): N 117.552 117.552 115.658 1.894 RESID 202 (F): HA 4.523 4.523 3.984 0.539 RESID 202 (F): C 176.984 176.984 175.457 1.527 RESID 202 (F): CA 55.453 55.453 60.490 -5.037 RESID 202 (F): CB 34.368 34.368 38.050 -3.683 RESID 203 (G): N 105.565 105.565 106.625 -1.060 RESID 203 (G): C 173.537 173.537 175.086 -1.549 RESID 203 (G): CA 46.927 46.927 45.118 1.809 RESID 204 (E): N 114.625 114.625 116.739 -2.114 RESID 204 (E): HA 4.474 4.474 3.808 0.666 RESID 204 (E): C 175.819 175.819 175.764 0.055 RESID 204 (E): CA 55.343 55.343 58.929 -3.586 RESID 204 (E): CB 31.802 31.802 29.116 2.686 RESID 205 (R): N 120.645 120.645 118.524 2.121 RESID 205 (R): HA 4.474 4.474 4.666 -0.192 RESID 205 (R): C 173.825 173.825 173.301 0.524 RESID 205 (R): CA 54.214 54.214 54.268 -0.054 RESID 205 (R): CB 32.010 32.010 31.997 0.013 RESID 206 (D): N 116.772 116.772 120.088 -3.316 RESID 206 (D): HA 4.815 4.815 3.699 1.116 RESID 206 (D): C 175.551 175.551 175.296 0.255 RESID 206 (D): CA 52.886 52.886 53.283 -0.397 RESID 206 (D): CB 42.347 42.347 41.034 1.313 RESID 207 (F): N 119.579 119.579 117.047 2.532 RESID 207 (F): HA 4.032 4.032 4.172 -0.140 RESID 207 (F): C 174.703 174.703 173.372 1.331 RESID 207 (F): CA 60.171 60.171 58.392 1.779 RESID 207 (F): CB 40.892 40.892 38.385 2.507 RESID 208 (T): N 116.552 116.552 116.290 0.262 RESID 208 (T): HA 4.891 4.891 4.619 0.272 RESID 208 (T): C 173.413 173.413 172.835 0.578 RESID 208 (T): CA 57.953 57.953 59.518 -1.565 RESID 208 (T): CB 70.342 70.342 70.412 -0.070 RESID 209 (P): HA 4.251 4.251 4.341 -0.090 RESID 209 (P): C 177.241 177.241 177.749 -0.508 RESID 209 (P): CA 65.267 65.267 64.557 0.710 RESID 209 (P): CB 32.154 32.154 31.720 0.434 RESID 210 (E): N 115.808 115.808 118.584 -2.776 RESID 210 (E): HA 3.852 3.852 4.187 -0.335 RESID 210 (E): C 179.293 179.293 178.805 0.488 RESID 210 (E): CA 61.174 61.174 58.820 2.354 RESID 210 (E): CB 28.343 28.343 29.280 -0.937 RESID 211 (L): N 117.946 117.946 120.944 -2.998 RESID 211 (L): HA 3.848 3.848 4.231 -0.383 RESID 211 (L): C 178.109 178.109 178.592 -0.483 RESID 211 (L): CA 57.588 57.588 57.733 -0.145 RESID 211 (L): CB 41.805 41.805 41.974 -0.168 RESID 212 (G): N 106.403 106.403 106.809 -0.406 RESID 212 (G): C 174.564 174.564 175.954 -1.390 RESID 212 (G): CA 48.868 48.868 47.268 1.600 RESID 213 (R): N 118.309 118.309 122.754 -4.445 RESID 213 (R): HA 2.890 2.890 4.362 -1.472 RESID 213 (R): C 179.327 179.327 178.317 1.010 RESID 213 (R): CA 59.772 59.772 58.580 1.192 RESID 213 (R): CB 29.460 29.460 29.836 -0.376 RESID 214 (W): N 118.741 118.741 120.926 -2.185 RESID 214 (W): HA 3.958 3.958 4.511 -0.553 RESID 214 (W): C 178.237 178.237 178.013 0.224 RESID 214 (W): CA 62.810 62.810 58.659 4.151 RESID 214 (W): CB 30.051 30.051 30.101 -0.050 RESID 215 (L): N 117.952 117.952 120.774 -2.822 RESID 215 (L): HA 4.011 4.011 3.559 0.452 RESID 215 (L): C 178.146 178.146 178.150 -0.004 RESID 215 (L): CA 58.689 58.689 57.962 0.727 RESID 215 (L): CB 42.080 42.080 41.524 0.556 RESID 216 (Y): N 117.989 117.989 117.158 0.831 RESID 216 (Y): HA 3.802 3.802 4.069 -0.267 RESID 216 (Y): C 176.129 176.129 177.358 -1.229 RESID 216 (Y): CA 62.616 62.616 61.614 1.002 RESID 216 (Y): CB 40.457 40.457 37.501 2.956 RESID 217 (A): N 119.701 119.701 122.070 -2.369 RESID 217 (A): HA 3.903 3.903 3.922 -0.019 RESID 217 (A): C 179.065 179.065 179.219 -0.154 RESID 217 (A): CA 55.265 55.265 54.502 0.763 RESID 217 (A): CB 20.303 20.303 17.572 2.731 RESID 218 (L): N 116.571 116.571 118.654 -2.083 RESID 218 (L): HA 4.018 4.018 3.739 0.279 RESID 218 (L): C 179.727 179.727 179.372 0.355 RESID 218 (L): CA 58.455 58.455 58.237 0.218 RESID 218 (L): CB 41.090 41.090 41.280 -0.190 RESID 219 (L): N 117.767 117.767 119.555 -1.788 RESID 219 (L): HA 4.033 4.033 3.967 0.066 RESID 219 (L): C 179.957 179.957 178.755 1.202 RESID 219 (L): CA 58.289 58.289 57.684 0.605 RESID 219 (L): CB 41.198 41.198 41.215 -0.017 RESID 220 (A): N 120.157 120.157 119.988 0.169 RESID 220 (A): HA 3.634 3.634 4.052 -0.418 RESID 220 (A): C 177.257 177.257 177.499 -0.242 RESID 220 (A): CA 54.629 54.629 54.097 0.532 RESID 220 (A): CB 17.526 17.526 18.006 -0.480 RESID 221 (C): N 112.095 112.095 114.800 -2.705 RESID 221 (C): HA 4.215 4.215 4.430 -0.215 RESID 221 (C): C 175.443 175.443 174.081 1.362 RESID 221 (C): CA 60.730 60.730 58.981 1.749 RESID 221 (C): CB 29.176 29.176 28.676 0.500 RESID 222 (L): N 123.837 123.837 122.089 1.748 RESID 222 (L): HA 4.443 4.443 4.814 -0.371 RESID 222 (L): C 176.700 176.700 176.657 0.043 RESID 222 (L): CA 55.541 55.541 54.952 0.589 RESID 222 (L): CB 43.127 43.127 42.319 0.808 RESID 223 (E): N 127.156 127.156 126.223 0.933 RESID 223 (E): HA 4.287 4.287 4.387 -0.100 RESID 223 (E): C 175.048 175.048 177.661 -2.613 RESID 223 (E): CA 56.599 56.599 57.222 -0.623 RESID 223 (E): CB 30.868 30.868 30.535 0.333 RESID 224 (K): N 119.284 119.284 119.403 -0.119 RESID 224 (K): HA 4.442 4.442 4.503 -0.061 RESID 224 (K): C 175.151 175.151 175.199 -0.048 RESID 224 (K): CA 54.211 54.211 56.249 -2.038 RESID 224 (K): CB 33.633 33.633 32.347 1.286 RESID 225 (P): HA 4.512 4.512 4.506 0.006 RESID 225 (P): C 175.713 175.713 175.869 -0.156 RESID 225 (P): CA 61.820 61.820 62.642 -0.822 RESID 225 (P): CB 34.313 34.313 32.224 2.089 RESID 226 (L): N 122.647 122.647 123.135 -0.488 RESID 226 (L): HA 4.365 4.365 4.648 -0.283 RESID 226 (L): C 178.558 178.558 176.278 2.280 RESID 226 (L): CA 55.079 55.079 54.541 0.537 RESID 226 (L): CB 42.583 42.583 43.773 -1.190 RESID 227 (L): N 125.533 125.533 127.400 -1.867 RESID 227 (L): HA 4.563 4.563 4.810 -0.247 RESID 227 (L): C 176.406 176.406 176.413 -0.007 RESID 227 (L): CA 53.812 53.812 52.573 1.239 RESID 227 (L): CB 40.202 40.202 42.192 -1.990 RESID 228 (P): HA 4.295 4.295 4.171 0.124 RESID 228 (P): C 179.449 179.449 178.378 1.071 RESID 228 (P): CA 66.350 66.350 65.536 0.814 RESID 228 (P): CB 31.957 31.957 31.781 0.176 RESID 229 (E): N 116.897 116.897 117.326 -0.429 RESID 229 (E): HA 4.121 4.121 4.149 -0.028 RESID 229 (E): C 178.771 178.771 178.765 0.006 RESID 229 (E): CA 59.886 59.886 59.446 0.440 RESID 229 (E): CB 28.516 28.516 28.535 -0.019 RESID 230 (A): N 121.490 121.490 123.927 -2.437 RESID 230 (A): HA 4.063 4.063 4.070 -0.007 RESID 230 (A): C 178.464 178.464 179.530 -1.066 RESID 230 (A): CA 54.786 54.786 55.170 -0.384 RESID 230 (A): CB 19.294 19.294 18.436 0.859 RESID 231 (H): N 118.035 118.035 117.727 0.308 RESID 231 (H): HA 4.003 4.003 4.364 -0.361 RESID 231 (H): C 176.548 176.548 177.827 -1.279 RESID 231 (H): CA 60.035 60.035 59.354 0.681 RESID 231 (H): CB 30.636 30.636 30.151 0.485 RESID 232 (S): N 111.430 111.430 116.313 -4.883 RESID 232 (S): HA 4.055 4.055 4.201 -0.146 RESID 232 (S): C 177.604 177.604 176.520 1.084 RESID 232 (S): CA 61.562 61.562 62.452 -0.890 RESID 232 (S): CB 62.659 62.659 63.433 -0.774 RESID 233 (L): N 121.487 121.487 121.120 0.367 RESID 233 (L): HA 4.124 4.124 4.020 0.104 RESID 233 (L): C 179.954 179.954 178.485 1.469 RESID 233 (L): CA 57.882 57.882 57.707 0.175 RESID 233 (L): CB 42.690 42.690 41.953 0.737 RESID 234 (I): N 113.730 113.730 115.495 -1.765 RESID 234 (I): HA 4.022 4.022 3.415 0.607 RESID 234 (I): C 177.628 177.628 177.503 0.125 RESID 234 (I): CA 65.837 65.837 64.416 1.421 RESID 234 (I): CB 36.769 36.769 36.889 -0.120 RESID 235 (R): N 121.994 121.994 119.705 2.289 RESID 235 (R): HA 3.812 3.812 3.825 -0.013 RESID 235 (R): C 178.236 178.236 178.537 -0.301 RESID 235 (R): CA 60.358 60.358 59.286 1.071 RESID 236 (Q): N 119.391 119.391 117.583 1.808 RESID 236 (Q): HA 4.035 4.035 4.071 -0.036 RESID 236 (Q): C 178.759 178.759 178.680 0.079 RESID 236 (Q): CA 58.802 58.802 58.235 0.567 RESID 236 (Q): CB 28.119 28.119 28.162 -0.043 RESID 237 (L): N 121.178 121.178 117.168 4.010 RESID 237 (L): HA 4.347 4.347 4.098 0.249 RESID 237 (L): C 179.032 179.032 178.809 0.223 RESID 237 (L): CA 58.030 58.030 57.561 0.469 RESID 237 (L): CB 42.065 42.065 40.492 1.573 RESID 238 (A): N 121.754 121.754 121.101 0.653 RESID 238 (A): HA 3.951 3.951 4.011 -0.060 RESID 238 (A): C 179.520 179.520 179.326 0.194 RESID 238 (A): CA 55.894 55.894 54.663 1.231 RESID 238 (A): CB 18.162 18.162 18.372 -0.210 RESID 239 (R): N 118.120 118.120 116.657 1.463 RESID 239 (R): HA 4.010 4.010 4.024 -0.014 RESID 239 (R): C 179.055 179.055 178.382 0.673 RESID 239 (R): CA 59.883 59.883 59.024 0.859 RESID 239 (R): CB 29.546 29.546 29.952 -0.406 RESID 240 (R): N 121.372 121.372 119.508 1.864 RESID 240 (R): C 178.491 178.491 178.012 0.479 RESID 240 (R): CA 57.808 57.808 59.129 -1.321 RESID 241 (C): N 116.184 116.184 116.699 -0.515 RESID 241 (C): HA 4.178 4.178 4.137 0.041 RESID 241 (C): C 176.551 176.551 176.656 -0.105 RESID 241 (C): CA 64.845 64.845 63.342 1.503 RESID 241 (C): CB 27.364 27.364 26.880 0.484 RESID 242 (S): N 114.697 114.697 114.525 0.172 RESID 242 (S): HA 3.986 3.986 4.139 -0.153 RESID 242 (S): CA 62.000 62.000 61.581 0.419 RESID 242 (S): CB 62.769 62.769 62.740 0.029 RESID 243 (E): N 122.380 122.380 121.174 1.206 RESID 243 (E): HA 4.023 4.023 4.121 -0.098 RESID 243 (E): C 179.484 179.484 178.401 1.083 RESID 243 (E): CA 59.394 59.394 59.136 0.258 RESID 243 (E): CB 30.009 30.009 28.854 1.155 RESID 244 (V): N 118.336 118.336 120.387 -2.051 RESID 244 (V): HA 3.723 3.723 3.707 0.016 RESID 244 (V): C 178.304 178.304 178.273 0.031 RESID 244 (V): CA 65.967 65.967 66.233 -0.266 RESID 244 (V): CB 31.601 31.601 31.176 0.425 RESID 245 (R): N 120.212 120.212 118.148 2.064 RESID 245 (R): HA 3.728 3.728 4.023 -0.295 RESID 245 (R): C 177.255 177.255 178.206 -0.951 RESID 245 (R): CA 59.586 59.586 59.420 0.166 RESID 245 (R): CB 30.794 30.794 29.917 0.877 RESID 246 (L): N 116.383 116.383 117.096 -0.713 RESID 246 (L): HA 4.189 4.189 4.146 0.043 RESID 246 (L): C 178.279 178.279 178.191 0.088 RESID 246 (L): CA 56.764 56.764 56.010 0.754 RESID 246 (L): CB 42.330 42.330 42.273 0.057 RESID 247 (L): N 117.433 117.433 117.170 0.263 RESID 247 (L): HA 4.339 4.339 4.292 0.047 RESID 247 (L): C 177.930 177.930 177.658 0.272 RESID 247 (L): CA 55.024 55.024 55.447 -0.423 RESID 247 (L): CB 42.254 42.254 42.887 -0.633 RESID 248 (V): N 118.009 118.009 121.054 -3.045 RESID 248 (V): HA 4.007 4.007 3.878 0.129 RESID 248 (V): C 176.093 176.093 176.019 0.074 RESID 248 (V): CA 62.753 62.753 64.149 -1.396 RESID 248 (V): CB 32.142 32.142 32.259 -0.117 RESID 249 (D): N 123.889 123.889 123.264 0.625 RESID 249 (D): HA 4.639 4.639 4.549 0.090 RESID 249 (D): C 176.171 176.171 176.334 -0.163 RESID 249 (D): CA 55.031 55.031 54.796 0.235 RESID 249 (D): CB 42.089 42.089 41.555 0.534 RESID 250 (S): N 113.509 113.509 115.648 -2.139 RESID 250 (S): HA 4.592 4.592 4.514 0.078 RESID 250 (S): C 174.673 174.673 174.968 -0.295 RESID 250 (S): CA 57.626 57.626 57.087 0.539 RESID 250 (S): CB 64.536 64.536 63.851 0.685 RESID 251 (K): N 123.089 123.089 126.518 -3.429 RESID 251 (K): HA 4.065 4.065 4.111 -0.046 RESID 251 (K): C 175.837 175.837 177.445 -1.608 RESID 251 (K): CA 57.490 57.490 58.433 -0.943 RESID 251 (K): CB 32.100 32.100 32.338 -0.238 RESID 252 (D): N 117.431 117.431 116.711 0.720 RESID 252 (D): HA 4.624 4.624 4.748 -0.124 RESID 252 (D): C 175.468 175.468 176.142 -0.674 RESID 252 (D): CA 54.110 54.110 54.991 -0.881 RESID 252 (D): CB 41.098 41.098 41.681 -0.583 RESID 253 (D): N 122.247 122.247 119.243 3.004 RESID 253 (D): HA 4.452 4.452 4.187 0.265 RESID 253 (D): CA 55.120 55.120 57.235 -2.115 RESID 253 (D): CB 43.601 43.601 40.772 2.829 RESID 254 (E): N 126.031 126.031 116.850 9.181 RESID 254 (E): CA 58.628 58.628 57.494 1.134 RESID 254 (E): CB 29.695 29.695 28.652 1.043 RESID 255 (R): N 119.113 119.113 118.814 0.299 RESID 255 (R): HA 4.187 4.187 4.486 -0.298 RESID 255 (R): C 177.334 177.334 177.494 -0.160 RESID 255 (R): CA 58.540 58.540 57.406 1.135 RESID 256 (V): N 116.595 116.595 122.086 -5.491 RESID 256 (V): HA 3.325 3.325 3.628 -0.303 RESID 256 (V): CA 69.497 69.497 67.674 1.823 RESID 256 (V): CB 29.501 29.501 30.248 -0.747 RESID 257 (P): HA 3.578 3.578 4.123 -0.545 RESID 257 (P): C 177.704 177.704 178.198 -0.494 RESID 257 (P): CA 66.171 66.171 66.625 -0.454 RESID 257 (P): CB 31.669 31.669 30.748 0.921 RESID 258 (A): N 117.252 117.252 119.814 -2.562 RESID 258 (A): HA 3.950 3.950 4.083 -0.133 RESID 258 (A): C 179.046 179.046 179.992 -0.946 RESID 258 (A): CA 55.122 55.122 55.224 -0.102 RESID 258 (A): CB 21.015 21.015 18.053 2.962 RESID 259 (L): N 117.741 117.741 119.209 -1.468 RESID 259 (L): HA 3.759 3.759 3.921 -0.162 RESID 259 (L): C 178.676 178.676 179.110 -0.434 RESID 259 (L): CA 58.027 58.027 57.997 0.030 RESID 259 (L): CB 41.256 41.256 41.603 -0.347 RESID 260 (N): N 116.085 116.085 117.574 -1.489 RESID 260 (N): HA 4.182 4.182 4.473 -0.291 RESID 260 (N): C 178.872 178.872 178.074 0.798 RESID 260 (N): CA 55.750 55.750 55.994 -0.244 RESID 260 (N): CB 37.615 37.615 38.647 -1.032 RESID 261 (L): N 122.547 122.547 121.041 1.506 RESID 261 (L): HA 4.163 4.163 4.131 0.032 RESID 261 (L): C 176.074 176.074 178.325 -2.251 RESID 261 (L): CA 54.422 54.422 57.678 -3.256 RESID 261 (L): CB 41.084 41.084 42.169 -1.085 RESID 262 (L): N 118.924 118.924 120.345 -1.421 RESID 262 (L): HA 3.913 3.913 4.012 -0.099 RESID 262 (L): C 178.947 178.947 178.974 -0.027 RESID 262 (L): CA 58.994 58.994 57.798 1.196 RESID 262 (L): CB 42.038 42.038 41.270 0.768 RESID 263 (I): N 117.776 117.776 118.912 -1.136 RESID 263 (I): HA 3.429 3.429 3.635 -0.206 RESID 263 (I): C 178.496 178.496 177.457 1.039 RESID 263 (I): CA 66.981 66.981 64.326 2.655 RESID 263 (I): CB 39.130 39.130 37.596 1.534 RESID 264 (C): N 121.278 121.278 117.857 3.421 RESID 264 (C): HA 4.395 4.395 4.128 0.267 RESID 264 (C): C 176.124 176.124 177.707 -1.583 RESID 264 (C): CA 61.571 61.571 62.999 -1.428 RESID 264 (C): CB 25.955 25.955 26.354 -0.399 RESID 265 (L): N 118.506 118.506 121.032 -2.526 RESID 265 (L): HA 3.963 3.963 3.963 -0.000 RESID 265 (L): C 180.274 180.274 178.014 2.260 RESID 265 (L): CA 58.427 58.427 57.646 0.781 RESID 265 (L): CB 40.785 40.785 41.884 -1.099 RESID 266 (V): N 118.351 118.351 119.110 -0.759 RESID 266 (V): HA 3.813 3.813 3.771 0.042 RESID 266 (V): CA 68.205 68.205 66.605 1.601 RESID 266 (V): CB 32.256 32.256 30.626 1.630 RESID 267 (S): N 112.360 112.360 114.123 -1.763 RESID 267 (S): HA 4.051 4.051 4.298 -0.247 RESID 267 (S): C 175.589 175.589 176.099 -0.510 RESID 267 (S): CA 60.618 60.618 61.737 -1.119 RESID 267 (S): CB 63.778 63.778 63.040 0.738 RESID 268 (R): N 116.867 116.867 119.669 -2.802 RESID 268 (R): HA 4.580 4.580 4.171 0.409 RESID 268 (R): C 177.681 177.681 178.641 -0.960 RESID 268 (R): CA 56.455 56.455 58.588 -2.133 RESID 268 (R): CB 31.050 31.050 30.475 0.575 RESID 269 (Y): N 119.113 119.113 119.723 -0.610 RESID 269 (Y): HA 4.297 4.297 4.172 0.125 RESID 269 (Y): C 175.992 175.992 176.634 -0.642 RESID 269 (Y): CA 61.927 61.927 60.967 0.960 RESID 269 (Y): CB 39.007 39.007 39.050 -0.043 RESID 270 (F): N 113.253 113.253 115.326 -2.073 RESID 270 (F): HA 4.473 4.473 4.576 -0.103 RESID 270 (F): C 175.642 175.642 176.047 -0.405 RESID 270 (F): CA 59.203 59.203 60.449 -1.246 RESID 270 (F): CB 38.372 38.372 39.687 -1.315 RESID 271 (D): N 112.615 112.615 118.269 -5.654 RESID 271 (D): HA 4.346 4.346 4.284 0.062 RESID 271 (D): C 175.421 175.421 176.076 -0.655 RESID 271 (D): CA 56.329 56.329 57.188 -0.859 RESID 271 (D): CB 39.489 39.489 39.778 -0.289 RESID 272 (Q): N 118.604 118.604 118.517 0.087 RESID 272 (Q): HA 4.756 4.756 3.982 0.774 RESID 272 (Q): C 176.580 176.580 176.911 -0.331 RESID 272 (Q): CA 52.056 52.056 56.679 -4.623 RESID 272 (Q): CB 26.224 26.224 27.299 -1.075 RESID 273 (R): N 120.769 120.769 118.704 2.065 RESID 273 (R): HA 3.877 3.877 4.008 -0.131 RESID 273 (R): C 177.294 177.294 177.183 0.111 RESID 273 (R): CA 59.150 59.150 58.906 0.244 RESID 273 (R): CB 30.249 30.249 29.985 0.264 RESID 274 (D): N 116.531 116.531 116.215 0.316 RESID 274 (D): HA 4.394 4.394 4.505 -0.111 RESID 274 (D): C 176.287 176.287 177.106 -0.819 RESID 274 (D): CA 55.013 55.013 56.044 -1.031 RESID 274 (D): CB 38.743 38.743 40.070 -1.327 RESID 275 (L): N 119.449 119.449 118.589 0.860 RESID 275 (L): HA 4.422 4.422 4.451 -0.029 RESID 275 (L): C 175.775 175.775 175.781 -0.006 RESID 275 (L): CA 53.986 53.986 53.868 0.118 RESID 275 (L): CB 41.189 41.189 43.616 -2.427 RESID 276 (A): N 120.138 120.138 122.198 -2.060 RESID 276 (A): HA 4.193 4.193 4.003 0.190 RESID 276 (A): C 178.151 178.151 177.574 0.577 RESID 276 (A): CA 52.193 52.193 52.886 -0.693 RESID 276 (A): CB 19.789 19.789 19.599 0.190 RESID 277 (D): N 120.481 120.481 121.711 -1.230 RESID 277 (D): HA 4.675 4.675 4.336 0.339 RESID 277 (D): C 175.832 175.832 176.886 -1.054 RESID 277 (D): CA 54.497 54.497 56.693 -2.196 RESID 277 (D): CB 41.128 41.128 40.989 0.139 RESID 278 (E): N 125.411 125.411 119.056 6.355 RESID 278 (E): HA 4.724 4.724 4.471 0.253 RESID 278 (E): C 174.468 174.468 175.446 -0.978 RESID 278 (E): CA 53.412 53.412 55.302 -1.890 RESID 278 (E): CB 30.265 30.265 30.352 -0.087 RESID 279 (P): HA 4.401 4.401 4.331 0.070 RESID 279 (P): C 176.774 176.774 176.534 0.240 RESID 279 (P): CA 63.222 63.222 64.051 -0.829 RESID 279 (P): CB 32.237 32.237 32.476 -0.239 RESID 280 (S): N 115.767 115.767 111.614 4.153 RESID 280 (S): HA 4.400 4.400 4.642 -0.242 RESID 280 (S): C 174.367 174.367 173.498 0.869 RESID 280 (S): CA 58.311 58.311 58.259 0.052 RESID 280 (S): CB 63.731 63.731 63.538 0.192 RESID 281 (L): N 123.948 123.948 120.415 3.533 RESID 281 (L): HA 4.376 4.376 3.979 0.397 RESID 281 (L): C 176.913 176.913 175.733 1.180 RESID 281 (L): CA 55.022 55.022 56.141 -1.119 RESID 281 (L): CB 42.499 42.499 40.186 2.313 RESID 282 (E): N 121.552 121.552 112.737 8.815 RESID 282 (E): HA 4.247 4.247 4.067 0.180 RESID 282 (E): C 174.914 174.914 175.289 -0.375 RESID 282 (E): CA 56.369 56.369 57.712 -1.343 RESID 282 (E): CB 30.657 30.657 28.562 2.095 N HA C CA CB H RESID 97 (S): -1.524 0.027 -1.727 -4.724 1.716 ----- RESID 98 (P): ----- -0.061 1.040 -0.081 1.333 ----- RESID 99 (T): -1.832 0.259 0.050 -1.193 1.367 ----- RESID 100 (L): -4.377 0.013 0.344 0.488 -0.165 ----- RESID 101 (Q): -1.214 0.062 -0.715 0.939 -0.384 ----- RESID 102 (W): 1.910 -0.401 0.668 3.911 0.358 ----- RESID 103 (Q): -3.069 0.949 0.084 1.311 -0.586 ----- RESID 104 (Q): -1.097 -0.004 1.158 0.232 -0.583 ----- RESID 105 (Q): 2.790 0.214 0.455 -0.363 -0.321 ----- RESID 106 (Q): -0.656 -0.209 2.144 -1.184 -2.160 ----- RESID 107 (V): 3.841 -0.191 -0.446 1.781 0.728 ----- RESID 108 (A): 1.543 0.344 1.400 -0.016 0.057 ----- RESID 109 (Q): -1.162 0.021 0.557 0.170 -0.286 ----- RESID 110 (F): 0.810 0.279 -0.478 -0.969 0.738 ----- RESID 111 (S): 0.325 -0.526 0.424 0.703 -0.297 ----- RESID 112 (T): 0.064 -0.195 -0.303 0.748 -0.034 ----- RESID 113 (V): 4.571 0.049 1.190 0.329 0.811 ----- RESID 114 (R): 1.379 -0.320 1.014 0.857 1.103 ----- RESID 115 (Q): 0.561 0.031 0.410 0.403 -0.042 ----- RESID 116 (N): 1.105 0.083 0.561 0.474 -0.255 ----- RESID 117 (V): 3.582 -0.030 0.810 0.849 -0.077 ----- RESID 118 (N): -1.747 -0.011 1.030 0.217 0.408 ----- RESID 119 (K): 0.252 0.114 -0.832 -0.275 0.802 ----- RESID 120 (H): -2.586 0.396 -1.773 -1.258 1.630 ----- RESID 121 (R): 1.886 0.093 -0.795 1.101 0.308 ----- RESID 122 (S): -0.935 -0.160 0.395 0.978 -0.446 ----- RESID 123 (H): 0.540 -0.240 0.003 0.415 -0.613 ----- RESID 124 (W): -0.340 0.085 -0.258 1.389 0.332 ----- RESID 125 (K): -2.213 0.065 -0.812 -0.240 -0.138 ----- RESID 126 (S): 0.333 -0.005 -0.636 -0.572 0.415 ----- RESID 127 (Q): 0.450 -0.437 0.937 -0.545 -1.304 ----- RESID 128 (Q): 2.101 -0.036 -0.352 0.104 -0.167 ----- RESID 129 (L): 9.093 0.246 1.265 -1.404 3.290 ----- RESID 130 (D): 0.616 -0.189 0.530 0.473 -0.672 ----- RESID 131 (S): 1.321 -0.060 -0.270 -1.200 -0.508 ----- RESID 132 (N): 3.133 -0.201 1.080 -0.076 -0.977 ----- RESID 133 (V): 1.021 -0.720 1.014 1.197 -0.236 ----- RESID 134 (T): -2.288 -0.089 0.527 -0.673 -0.131 ----- RESID 135 (M): 1.046 -0.643 -0.785 3.625 1.424 ----- RESID 136 (P): ----- 0.125 -0.522 -2.352 -1.174 ----- RESID 137 (K): 6.441 -0.064 2.382 -0.070 0.204 ----- RESID 138 (S): 2.887 0.044 -0.400 2.462 -0.093 ----- RESID 139 (E): 0.056 0.142 -0.100 -0.127 -0.501 ----- RESID 140 (D): 0.832 -0.232 -2.033 -1.401 -1.440 ----- RESID 141 (E): 4.882 -1.462 -0.830 -0.268 0.076 ----- RESID 142 (E): -2.893 -0.010 0.381 0.238 0.183 ----- RESID 143 (G): 1.752 ----- 1.996 0.903 ----- ----- RESID 144 (W): 0.218 -0.297 -0.204 2.095 1.177 ----- RESID 145 (K): -1.206 -0.462 -0.878 1.087 -0.034 ----- RESID 146 (K): -1.838 -0.298 0.846 0.709 0.880 ----- RESID 147 (F): 2.667 -0.045 -2.672 0.465 1.051 ----- RESID 148 (C): -4.021 -0.085 -0.124 -0.965 0.223 ----- RESID 149 (L): -3.874 0.294 1.192 0.538 0.529 ----- RESID 150 (G): -0.961 ----- -0.527 -0.878 ----- ----- RESID 151 (E): -1.366 ----- ----- ----- ----- ----- RESID 152 (K): ----- 0.105 0.808 -0.527 0.034 ----- RESID 153 (L): 3.633 0.271 0.493 -0.690 0.379 ----- RESID 154 (C): 0.740 0.279 -1.635 0.286 -0.005 ----- RESID 155 (A): 3.358 0.356 0.642 -1.489 0.635 ----- RESID 156 (D): 2.965 -0.001 0.544 0.203 -1.151 ----- RESID 157 (G): 0.191 ----- -0.006 0.041 ----- ----- RESID 158 (A): -2.715 -0.201 0.610 0.908 1.173 ----- RESID 159 (V): -4.706 0.310 0.131 -1.799 2.939 ----- RESID 160 (G): -4.456 ----- -1.550 -1.271 ----- ----- RESID 161 (P): ----- 0.094 -0.028 -0.212 0.558 ----- RESID 162 (A): 5.956 0.425 0.889 -0.551 2.484 ----- RESID 163 (T): -0.164 0.339 -0.850 -3.531 0.604 ----- RESID 164 (N): 4.106 0.296 1.117 -0.699 1.214 ----- RESID 165 (E): 2.167 -0.122 0.200 0.157 0.817 ----- RESID 166 (S): -2.184 -0.086 -0.444 0.886 0.223 ----- RESID 167 (P): ----- -0.056 0.913 -0.036 1.984 ----- RESID 168 (G): 1.961 ----- -0.732 -0.422 ----- ----- RESID 169 (I): 0.874 -0.550 0.690 0.791 -1.566 ----- RESID 170 (D): 8.413 0.062 -0.905 -2.276 0.797 ----- RESID 171 (Y): 2.215 -0.003 -0.491 -2.226 -0.942 ----- RESID 172 (V): 4.220 -0.062 ----- 1.142 0.181 ----- RESID 173 (Q): 3.136 -0.150 ----- 2.177 0.895 ----- RESID 174 (I): -4.102 0.262 -0.709 0.893 -0.089 ----- RESID 175 (G): 2.687 ----- -0.789 -1.233 ----- ----- RESID 176 (F): 0.298 -0.543 3.087 ----- -0.303 ----- RESID 178 (P): ----- ----- -1.894 -1.682 -6.427 ----- RESID 179 (L): 1.854 -0.755 0.200 0.173 -4.460 ----- RESID 180 (L): 7.793 -0.257 ----- 1.004 -1.521 ----- RESID 181 (S): ----- ----- -1.649 0.174 0.247 ----- RESID 182 (I): -2.054 0.415 0.231 -0.676 1.309 ----- RESID 183 (V): -7.661 0.542 2.237 -1.101 -0.031 ----- RESID 184 (S): 0.192 0.014 -1.472 1.221 0.172 ----- RESID 185 (R): -0.828 -0.160 -0.842 0.130 1.310 ----- RESID 186 (M): -2.496 -0.148 0.754 -0.691 1.241 ----- RESID 187 (N): -1.159 0.004 -1.568 -1.664 -0.955 ----- RESID 188 (Q): -5.089 -0.132 0.646 -0.350 -0.527 ----- RESID 189 (A): 2.308 -0.100 0.777 0.360 -0.481 ----- RESID 190 (T): 2.789 -0.162 -1.851 1.348 -0.187 ----- RESID 191 (V): 1.621 -0.596 -0.609 1.373 1.063 ----- RESID 192 (T): -2.380 -0.539 -1.682 0.801 -0.149 ----- RESID 193 (S): 0.943 -0.426 -3.236 1.431 5.330 ----- RESID 194 (V): -2.625 -0.677 1.172 1.591 -1.347 ----- RESID 195 (L): 0.029 -0.142 1.244 0.991 -0.183 ----- RESID 196 (E): 3.761 0.497 -0.649 0.556 -1.087 ----- RESID 197 (Y): 2.381 0.290 1.626 -1.058 -0.865 ----- RESID 198 (L): -2.452 0.284 0.349 -0.362 -0.570 ----- RESID 199 (S): 4.045 0.122 1.306 1.718 -0.469 ----- RESID 200 (N): 3.733 -0.088 2.002 0.293 -1.476 ----- RESID 201 (W): 2.515 -0.107 -0.067 2.185 -0.298 ----- RESID 202 (F): 1.894 0.539 1.527 -5.037 -3.683 ----- RESID 203 (G): -1.060 ----- -1.549 1.809 ----- ----- RESID 204 (E): -2.114 0.666 0.055 -3.586 2.686 ----- RESID 205 (R): 2.121 -0.192 0.524 -0.054 0.013 ----- RESID 206 (D): -3.316 1.116 0.255 -0.397 1.313 ----- RESID 207 (F): 2.532 -0.140 1.331 1.779 2.507 ----- RESID 208 (T): 0.262 0.272 0.578 -1.565 -0.070 ----- RESID 209 (P): ----- -0.090 -0.508 0.710 0.434 ----- RESID 210 (E): -2.776 -0.335 0.488 2.354 -0.937 ----- RESID 211 (L): -2.998 -0.383 -0.483 -0.145 -0.168 ----- RESID 212 (G): -0.406 ----- -1.390 1.600 ----- ----- RESID 213 (R): -4.445 -1.472 1.010 1.192 -0.376 ----- RESID 214 (W): -2.185 -0.553 0.224 4.151 -0.050 ----- RESID 215 (L): -2.822 0.452 -0.004 0.727 0.556 ----- RESID 216 (Y): 0.831 -0.267 -1.229 1.002 2.956 ----- RESID 217 (A): -2.369 -0.019 -0.154 0.763 2.731 ----- RESID 218 (L): -2.083 0.279 0.355 0.218 -0.190 ----- RESID 219 (L): -1.788 0.066 1.202 0.605 -0.017 ----- RESID 220 (A): 0.169 -0.418 -0.242 0.532 -0.480 ----- RESID 221 (C): -2.705 -0.215 1.362 1.749 0.500 ----- RESID 222 (L): 1.748 -0.371 0.043 0.589 0.808 ----- RESID 223 (E): 0.933 -0.100 -2.613 -0.623 0.333 ----- RESID 224 (K): -0.119 -0.061 -0.048 -2.038 1.286 ----- RESID 225 (P): ----- 0.006 -0.156 -0.822 2.089 ----- RESID 226 (L): -0.488 -0.283 2.280 0.537 -1.190 ----- RESID 227 (L): -1.867 -0.247 -0.007 1.239 -1.990 ----- RESID 228 (P): ----- 0.124 1.071 0.814 0.176 ----- RESID 229 (E): -0.429 -0.028 0.006 0.440 -0.019 ----- RESID 230 (A): -2.437 -0.007 -1.066 -0.384 0.859 ----- RESID 231 (H): 0.308 -0.361 -1.279 0.681 0.485 ----- RESID 232 (S): -4.883 -0.146 1.084 -0.890 -0.774 ----- RESID 233 (L): 0.367 0.104 1.469 0.175 0.737 ----- RESID 234 (I): -1.765 0.607 0.125 1.421 -0.120 ----- RESID 235 (R): 2.289 -0.013 -0.301 1.071 ----- ----- RESID 236 (Q): 1.808 -0.036 0.079 0.567 -0.043 ----- RESID 237 (L): 4.010 0.249 0.223 0.469 1.573 ----- RESID 238 (A): 0.653 -0.060 0.194 1.231 -0.210 ----- RESID 239 (R): 1.463 -0.014 0.673 0.859 -0.406 ----- RESID 240 (R): 1.864 ----- 0.479 -1.321 ----- ----- RESID 241 (C): -0.515 0.041 -0.105 1.503 0.484 ----- RESID 242 (S): 0.172 -0.153 ----- 0.419 0.029 ----- RESID 243 (E): 1.206 -0.098 1.083 0.258 1.155 ----- RESID 244 (V): -2.051 0.016 0.031 -0.266 0.425 ----- RESID 245 (R): 2.064 -0.295 -0.951 0.166 0.877 ----- RESID 246 (L): -0.713 0.043 0.088 0.754 0.057 ----- RESID 247 (L): 0.263 0.047 0.272 -0.423 -0.633 ----- RESID 248 (V): -3.045 0.129 0.074 -1.396 -0.117 ----- RESID 249 (D): 0.625 0.090 -0.163 0.235 0.534 ----- RESID 250 (S): -2.139 0.078 -0.295 0.539 0.685 ----- RESID 251 (K): -3.429 -0.046 -1.608 -0.943 -0.238 ----- RESID 252 (D): 0.720 -0.124 -0.674 -0.881 -0.583 ----- RESID 253 (D): 3.004 0.265 ----- -2.115 2.829 ----- RESID 254 (E): 9.181 ----- ----- 1.134 1.043 ----- RESID 255 (R): 0.299 -0.298 -0.160 1.135 ----- ----- RESID 256 (V): -5.491 -0.303 ----- 1.823 -0.747 ----- RESID 257 (P): ----- -0.545 -0.494 -0.454 0.921 ----- RESID 258 (A): -2.562 -0.133 -0.946 -0.102 2.962 ----- RESID 259 (L): -1.468 -0.162 -0.434 0.030 -0.347 ----- RESID 260 (N): -1.489 -0.291 0.798 -0.244 -1.032 ----- RESID 261 (L): 1.506 0.032 -2.251 -3.256 -1.085 ----- RESID 262 (L): -1.421 -0.099 -0.027 1.196 0.768 ----- RESID 263 (I): -1.136 -0.206 1.039 2.655 1.534 ----- RESID 264 (C): 3.421 0.267 -1.583 -1.428 -0.399 ----- RESID 265 (L): -2.526 -0.000 2.260 0.781 -1.099 ----- RESID 266 (V): -0.759 0.042 ----- 1.601 1.630 ----- RESID 267 (S): -1.763 -0.247 -0.510 -1.119 0.738 ----- RESID 268 (R): -2.802 0.409 -0.960 -2.133 0.575 ----- RESID 269 (Y): -0.610 0.125 -0.642 0.960 -0.043 ----- RESID 270 (F): -2.073 -0.103 -0.405 -1.246 -1.315 ----- RESID 271 (D): -5.654 0.062 -0.655 -0.859 -0.289 ----- RESID 272 (Q): 0.087 0.774 -0.331 -4.623 -1.075 ----- RESID 273 (R): 2.065 -0.131 0.111 0.244 0.264 ----- RESID 274 (D): 0.316 -0.111 -0.819 -1.031 -1.327 ----- RESID 275 (L): 0.860 -0.029 -0.006 0.118 -2.427 ----- RESID 276 (A): -2.060 0.190 0.577 -0.693 0.190 ----- RESID 277 (D): -1.230 0.339 -1.054 -2.196 0.139 ----- RESID 278 (E): 6.355 0.253 -0.978 -1.890 -0.087 ----- RESID 279 (P): ----- 0.070 0.240 -0.829 -0.239 ----- RESID 280 (S): 4.153 -0.242 0.869 0.052 0.192 ----- RESID 281 (L): 3.533 0.397 1.180 -1.119 2.313 ----- RESID 282 (E): 8.815 0.180 -0.375 -1.343 2.095 ----- DATA CS_STAT_INFO N RMS: 2.914 ppm Count: 173 Average Difference: -0.246 +/- 2.912 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 181 Average Difference: 0.026 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 1.054 ppm Count: 177 Average Difference: -0.012 +/- 1.057 ppm DATA CS_STAT_INFO CA RMS: 1.389 ppm Count: 184 Average Difference: -0.033 +/- 1.392 ppm DATA CS_STAT_INFO CB RMS: 1.309 ppm Count: 174 Average Difference: -0.168 +/- 1.302 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 96 (Y): HA 4.500 4.500 4.225 0.275 RESID 96 (Y): C 175.185 175.185 174.364 0.821 RESID 96 (Y): CA 57.577 57.577 59.872 -2.295 RESID 96 (Y): CB 38.975 38.975 38.179 0.796 RESID 97 (S): N 117.165 117.165 118.003 -0.838 RESID 97 (S): HA 4.445 4.445 4.098 0.347 RESID 97 (S): C 172.747 172.747 174.014 -1.267 RESID 97 (S): CA 56.428 56.428 58.460 -2.032 RESID 97 (S): CB 63.554 63.554 62.992 0.562 RESID 98 (P): HA 4.608 4.608 4.524 0.084 RESID 98 (P): C 177.281 177.281 177.924 -0.643 RESID 98 (P): CA 62.243 62.243 64.369 -2.126 RESID 98 (P): CB 32.637 32.637 31.605 1.032 RESID 99 (T): N 113.440 113.440 113.575 -0.135 RESID 99 (T): HA 4.243 4.243 3.923 0.320 RESID 99 (T): C 175.850 175.850 176.172 -0.322 RESID 99 (T): CA 61.853 61.853 63.395 -1.542 RESID 99 (T): CB 70.651 70.651 68.193 2.458 RESID 100 (L): N 122.812 122.812 123.259 -0.447 RESID 100 (L): HA 4.096 4.096 4.065 0.031 RESID 100 (L): C 179.152 179.152 177.768 1.384 RESID 100 (L): CA 58.127 58.127 57.510 0.617 RESID 100 (L): CB 41.270 41.270 41.804 -0.534 RESID 101 (Q): N 117.908 117.908 117.969 -0.061 RESID 101 (Q): HA 4.126 4.126 3.961 0.166 RESID 101 (Q): C 178.219 178.219 178.810 -0.591 RESID 101 (Q): CA 59.803 59.803 58.947 0.856 RESID 101 (Q): CB 28.137 28.137 28.396 -0.259 RESID 102 (W): N 121.784 121.784 120.241 1.543 RESID 102 (W): HA 4.155 4.155 4.450 -0.295 RESID 102 (W): C 178.685 178.685 178.793 -0.108 RESID 102 (W): CA 62.579 62.579 60.278 2.301 RESID 102 (W): CB 29.029 29.029 29.032 -0.003 RESID 103 (Q): N 117.024 117.024 117.699 -0.675 RESID 103 (Q): HA 3.980 3.980 4.064 -0.084 RESID 103 (Q): C 178.050 178.050 178.834 -0.784 RESID 103 (Q): CA 60.048 60.048 58.888 1.161 RESID 103 (Q): CB 27.808 27.808 28.030 -0.222 RESID 104 (Q): N 117.440 117.440 118.464 -1.024 RESID 104 (Q): HA 3.918 3.918 4.023 -0.105 RESID 104 (Q): C 179.675 179.675 178.652 1.023 RESID 104 (Q): CA 59.003 59.003 58.623 0.380 RESID 104 (Q): CB 28.017 28.017 28.194 -0.177 RESID 105 (Q): N 120.643 120.643 117.490 3.153 RESID 105 (Q): HA 4.048 4.048 3.921 0.127 RESID 105 (Q): C 178.973 178.973 178.701 0.272 RESID 105 (Q): CA 58.756 58.756 58.863 -0.107 RESID 105 (Q): CB 27.881 27.881 27.893 -0.012 RESID 106 (Q): N 117.528 117.528 118.903 -1.375 RESID 106 (Q): HA 3.899 3.899 4.138 -0.239 RESID 106 (Q): C 180.383 180.383 178.478 1.905 RESID 106 (Q): CA 57.248 57.248 58.440 -1.192 RESID 106 (Q): CB 25.974 25.974 28.320 -2.346 RESID 107 (V): N 122.091 122.091 120.006 2.085 RESID 107 (V): HA 3.510 3.510 3.769 -0.259 RESID 107 (V): C 177.335 177.335 178.364 -1.029 RESID 107 (V): CA 67.461 67.461 65.648 1.813 RESID 107 (V): CB 31.668 31.668 31.624 0.044 RESID 108 (A): N 123.158 123.158 121.958 1.200 RESID 108 (A): HA 4.214 4.214 3.922 0.292 RESID 108 (A): C 181.095 181.095 179.158 1.937 RESID 108 (A): CA 55.399 55.399 55.594 -0.195 RESID 108 (A): CB 17.894 17.894 18.181 -0.287 RESID 109 (Q): N 117.356 117.356 117.367 -0.011 RESID 109 (Q): HA 4.130 4.130 4.083 0.047 RESID 109 (Q): C 178.527 178.527 178.015 0.512 RESID 109 (Q): CA 58.554 58.554 58.193 0.361 RESID 109 (Q): CB 28.292 28.292 28.367 -0.075 RESID 110 (F): N 121.228 121.228 122.139 -0.911 RESID 110 (F): HA 4.414 4.414 4.140 0.274 RESID 110 (F): C 177.032 177.032 177.367 -0.335 RESID 110 (F): CA 60.296 60.296 61.109 -0.813 RESID 110 (F): CB 39.876 39.876 39.045 0.831 RESID 111 (S): N 113.322 113.322 114.312 -0.990 RESID 111 (S): HA 3.831 3.831 4.327 -0.496 RESID 111 (S): C 177.382 177.382 176.599 0.783 RESID 111 (S): CA 62.141 62.141 61.596 0.545 RESID 111 (S): CB 62.815 62.815 63.177 -0.362 RESID 112 (T): N 118.330 118.330 119.032 -0.702 RESID 112 (T): HA 3.919 3.919 4.085 -0.166 RESID 112 (T): C 176.028 176.028 176.381 -0.353 RESID 112 (T): CA 66.668 66.668 66.263 0.405 RESID 112 (T): CB 68.590 68.590 68.908 -0.318 RESID 113 (V): N 124.537 124.537 120.560 3.977 RESID 113 (V): HA 3.634 3.634 3.403 0.231 RESID 113 (V): C 178.449 178.449 177.376 1.073 RESID 113 (V): CA 67.193 67.193 66.605 0.588 RESID 113 (V): CB 31.856 31.856 31.275 0.581 RESID 114 (R): N 118.481 118.481 117.391 1.090 RESID 114 (R): HA 3.533 3.533 3.808 -0.275 RESID 114 (R): C 179.350 179.350 178.790 0.560 RESID 114 (R): CA 60.002 60.002 59.378 0.624 RESID 114 (R): CB 30.391 30.391 29.700 0.691 RESID 115 (Q): N 119.179 119.179 117.998 1.181 RESID 115 (Q): HA 4.089 4.089 4.042 0.047 RESID 115 (Q): C 178.700 178.700 178.237 0.463 RESID 115 (Q): CA 58.828 58.828 58.377 0.451 RESID 115 (Q): CB 28.230 28.230 28.263 -0.033 RESID 116 (N): N 120.054 120.054 118.760 1.294 RESID 116 (N): HA 4.334 4.334 4.257 0.077 RESID 116 (N): C 178.100 178.100 177.664 0.436 RESID 116 (N): CA 56.052 56.052 55.855 0.197 RESID 116 (N): CB 37.526 37.526 38.038 -0.511 RESID 117 (V): N 122.251 122.251 118.107 4.144 RESID 117 (V): HA 3.699 3.699 3.902 -0.203 RESID 117 (V): C 178.103 178.103 177.032 1.071 RESID 117 (V): CA 66.907 66.907 65.673 1.234 RESID 117 (V): CB 31.575 31.575 31.358 0.217 RESID 118 (N): N 116.050 116.050 117.929 -1.879 RESID 118 (N): HA 4.434 4.434 4.512 -0.078 RESID 118 (N): C 178.086 178.086 177.275 0.811 RESID 118 (N): CA 56.501 56.501 56.055 0.446 RESID 118 (N): CB 38.954 38.954 38.441 0.513 RESID 119 (K): N 119.425 119.425 119.118 0.307 RESID 119 (K): HA 4.043 4.043 4.001 0.042 RESID 119 (K): C 178.586 178.586 179.215 -0.629 RESID 119 (K): CA 59.138 59.138 58.912 0.226 RESID 119 (K): CB 32.884 32.884 32.045 0.839 RESID 120 (H): N 114.200 114.200 115.848 -1.648 RESID 120 (H): HA 5.122 5.122 4.716 0.406 RESID 120 (H): C 175.955 175.955 177.618 -1.663 RESID 120 (H): CA 56.461 56.461 56.900 -0.439 RESID 120 (H): CB 31.124 31.124 29.172 1.952 RESID 121 (R): N 122.648 122.648 121.451 1.197 RESID 121 (R): HA 4.262 4.262 4.184 0.078 RESID 121 (R): C 177.934 177.934 177.998 -0.064 RESID 121 (R): CA 61.263 61.263 60.686 0.577 RESID 121 (R): CB 30.398 30.398 30.153 0.245 RESID 122 (S): N 112.283 112.283 113.539 -1.256 RESID 122 (S): HA 4.101 4.101 4.274 -0.173 RESID 122 (S): C 176.528 176.528 176.363 0.165 RESID 122 (S): CA 61.974 61.974 61.330 0.644 RESID 122 (S): CB 62.389 62.389 63.042 -0.653 RESID 123 (H): N 121.322 121.322 120.606 0.716 RESID 123 (H): HA 4.086 4.086 4.313 -0.227 RESID 123 (H): C 177.890 177.890 177.399 0.491 RESID 123 (H): CA 59.262 59.262 58.999 0.263 RESID 123 (H): CB 29.235 29.235 29.467 -0.232 RESID 124 (W): N 120.217 120.217 120.827 -0.610 RESID 124 (W): HA 4.188 4.188 3.722 0.466 RESID 124 (W): C 178.275 178.275 178.204 0.071 RESID 124 (W): CA 60.368 60.368 59.520 0.848 RESID 124 (W): CB 29.688 29.688 29.152 0.536 RESID 125 (K): N 117.737 117.737 118.475 -0.738 RESID 125 (K): HA 4.085 4.085 4.054 0.031 RESID 125 (K): C 176.317 176.317 177.250 -0.933 RESID 125 (K): CA 58.549 58.549 58.653 -0.104 RESID 125 (K): CB 32.244 32.244 31.753 0.491 RESID 126 (S): N 111.437 111.437 113.888 -2.451 RESID 126 (S): HA 4.404 4.404 4.522 -0.118 RESID 126 (S): C 174.663 174.663 173.839 0.824 RESID 126 (S): CA 58.816 58.816 58.725 0.091 RESID 126 (S): CB 64.064 64.064 62.788 1.276 RESID 127 (Q): N 121.065 121.065 120.873 0.192 RESID 127 (Q): HA 4.143 4.143 4.588 -0.445 RESID 127 (Q): C 175.675 175.675 175.201 0.474 RESID 127 (Q): CA 54.598 54.598 55.021 -0.423 RESID 127 (Q): CB 29.016 29.016 30.099 -1.083 RESID 128 (Q): N 122.790 122.790 119.589 3.201 RESID 128 (Q): HA 4.168 4.168 4.279 -0.111 RESID 128 (Q): C 176.252 176.252 178.101 -1.849 RESID 128 (Q): CA 56.279 56.279 56.141 0.138 RESID 128 (Q): CB 29.123 29.123 29.038 0.085 RESID 129 (L): N 125.901 125.901 116.240 9.661 RESID 129 (L): HA 4.393 4.393 4.119 0.274 RESID 129 (L): C 177.327 177.327 177.391 -0.064 RESID 129 (L): CA 54.367 54.367 56.590 -2.223 RESID 129 (L): CB 43.272 43.272 41.204 2.068 RESID 130 (D): N 123.337 123.337 120.357 2.980 RESID 130 (D): HA 4.527 4.527 4.465 0.062 RESID 130 (D): C 177.425 177.425 178.159 -0.734 RESID 130 (D): CA 55.088 55.088 56.775 -1.687 RESID 130 (D): CB 41.968 41.968 40.450 1.518 RESID 131 (S): N 117.891 117.891 113.236 4.655 RESID 131 (S): HA 4.202 4.202 4.271 -0.069 RESID 131 (S): C 174.632 174.632 174.427 0.205 RESID 131 (S): CA 60.465 60.465 60.547 -0.082 RESID 131 (S): CB 63.170 63.170 63.340 -0.170 RESID 132 (N): N 118.046 118.046 115.170 2.876 RESID 132 (N): HA 4.672 4.672 4.717 -0.045 RESID 132 (N): C 174.753 174.753 174.863 -0.110 RESID 132 (N): CA 53.673 53.673 53.085 0.588 RESID 132 (N): CB 38.334 38.334 39.913 -1.579 RESID 133 (V): N 121.404 121.404 119.238 2.166 RESID 133 (V): HA 3.787 3.787 3.385 0.402 RESID 133 (V): C 174.893 174.893 175.233 -0.340 RESID 133 (V): CA 62.549 62.549 63.926 -1.377 RESID 133 (V): CB 31.879 31.879 30.067 1.812 RESID 134 (T): N 123.751 123.751 117.239 6.512 RESID 134 (T): HA 4.231 4.231 4.310 -0.079 RESID 134 (T): C 173.798 173.798 173.368 0.430 RESID 134 (T): CA 60.795 60.795 61.872 -1.077 RESID 134 (T): CB 69.548 69.548 68.655 0.893 RESID 135 (M): N 126.730 126.730 127.331 -0.601 RESID 135 (M): HA 3.330 3.330 4.355 -1.025 RESID 135 (M): C 172.995 172.995 173.894 -0.899 RESID 135 (M): CA 53.714 53.714 52.261 1.453 RESID 135 (M): CB 32.175 32.175 32.574 -0.399 RESID 136 (P): HA 4.071 4.071 4.132 -0.061 RESID 136 (P): C 175.496 175.496 175.794 -0.298 RESID 136 (P): CA 61.536 61.536 62.045 -0.509 RESID 136 (P): CB 30.477 30.477 31.636 -1.159 RESID 137 (K): N 120.647 120.647 124.256 -3.609 RESID 137 (K): HA 4.252 4.252 4.150 0.102 RESID 137 (K): C 179.964 179.964 178.640 1.324 RESID 137 (K): CA 56.651 56.651 57.576 -0.925 RESID 137 (K): CB 32.293 32.293 32.570 -0.277 RESID 138 (S): N 118.929 118.929 119.603 -0.674 RESID 138 (S): HA 4.170 4.170 4.311 -0.141 RESID 138 (S): C 175.171 175.171 175.376 -0.205 RESID 138 (S): CA 63.324 63.324 61.313 2.010 RESID 138 (S): CB 62.860 62.860 63.331 -0.471 RESID 139 (E): N 117.137 117.137 117.476 -0.339 RESID 139 (E): HA 4.372 4.372 4.202 0.170 RESID 139 (E): C 175.738 175.738 176.496 -0.758 RESID 139 (E): CA 57.543 57.543 57.281 0.263 RESID 139 (E): CB 28.801 28.801 29.176 -0.375 RESID 140 (D): N 121.275 121.275 121.190 0.085 RESID 140 (D): HA 4.626 4.626 4.853 -0.227 RESID 140 (D): C 173.775 173.775 176.333 -2.558 RESID 140 (D): CA 52.445 52.445 51.848 0.597 RESID 140 (D): CB 39.864 39.864 40.786 -0.922 RESID 141 (E): N 127.790 127.790 123.393 4.397 RESID 141 (E): HA 2.317 2.317 3.947 -1.630 RESID 141 (E): C 177.695 177.695 177.938 -0.243 RESID 141 (E): CA 59.241 59.241 60.229 -0.988 RESID 141 (E): CB 29.779 29.779 29.636 0.143 RESID 142 (E): N 116.405 116.405 117.981 -1.576 RESID 142 (E): HA 3.921 3.921 3.937 -0.016 RESID 142 (E): C 179.454 179.454 179.212 0.242 RESID 142 (E): CA 58.891 58.891 58.529 0.362 RESID 142 (E): CB 29.018 29.018 29.084 -0.066 RESID 143 (G): N 108.715 108.715 107.050 1.665 RESID 143 (G): C 177.624 177.624 175.467 2.157 RESID 143 (G): CA 47.291 47.291 46.452 0.840 RESID 144 (W): N 123.257 123.257 122.570 0.687 RESID 144 (W): HA 4.178 4.178 4.479 -0.301 RESID 144 (W): C 178.411 178.411 178.645 -0.234 RESID 144 (W): CA 61.970 61.970 60.481 1.489 RESID 144 (W): CB 30.110 30.110 29.497 0.613 RESID 145 (K): N 119.430 119.430 120.220 -0.790 RESID 145 (K): HA 3.467 3.467 3.898 -0.431 RESID 145 (K): C 177.648 177.648 178.734 -1.086 RESID 145 (K): CA 61.396 61.396 59.907 1.490 RESID 145 (K): CB 32.320 32.320 32.365 -0.045 RESID 146 (K): N 116.685 116.685 117.678 -0.993 RESID 146 (K): HA 3.753 3.753 4.162 -0.409 RESID 146 (K): C 179.491 179.491 178.290 1.201 RESID 146 (K): CA 59.467 59.467 59.050 0.417 RESID 146 (K): CB 32.554 32.554 32.118 0.436 RESID 147 (F): N 122.791 122.791 119.650 3.141 RESID 147 (F): HA 4.148 4.148 4.453 -0.305 RESID 147 (F): C 175.416 175.416 177.145 -1.729 RESID 147 (F): CA 61.782 61.782 60.538 1.244 RESID 147 (F): CB 40.396 40.396 39.359 1.037 RESID 148 (C): N 113.276 113.276 117.308 -4.032 RESID 148 (C): HA 4.021 4.021 4.241 -0.220 RESID 148 (C): C 175.146 175.146 175.683 -0.537 RESID 148 (C): CA 62.265 62.265 61.926 0.339 RESID 148 (C): CB 27.880 27.880 28.052 -0.172 RESID 149 (L): N 112.756 112.756 119.875 -7.119 RESID 149 (L): HA 4.218 4.218 3.976 0.242 RESID 149 (L): C 177.534 177.534 177.628 -0.094 RESID 149 (L): CA 54.252 54.252 56.136 -1.884 RESID 149 (L): CB 41.974 41.974 41.654 0.320 RESID 150 (G): N 107.092 107.092 103.415 3.677 RESID 150 (G): C 173.375 173.375 172.802 0.573 RESID 150 (G): CA 44.666 44.666 44.393 0.273 RESID 151 (E): N 118.364 118.364 118.071 0.293 RESID 152 (K): HA 4.106 4.106 4.169 -0.063 RESID 152 (K): C 178.231 178.231 177.781 0.450 RESID 152 (K): CA 58.885 58.885 58.873 0.012 RESID 152 (K): CB 32.213 32.213 31.955 0.258 RESID 153 (L): N 119.657 119.657 114.988 4.669 RESID 153 (L): HA 4.385 4.385 4.343 0.042 RESID 153 (L): C 178.463 178.463 178.301 0.162 RESID 153 (L): CA 56.188 56.188 56.768 -0.580 RESID 153 (L): CB 42.157 42.157 41.620 0.537 RESID 154 (C): N 116.158 116.158 117.926 -1.768 RESID 154 (C): HA 4.548 4.548 4.341 0.207 RESID 154 (C): C 174.526 174.526 176.691 -2.165 RESID 154 (C): CA 60.472 60.472 61.184 -0.712 RESID 154 (C): CB 27.945 27.945 27.378 0.567 RESID 155 (A): N 124.147 124.147 122.220 1.927 RESID 155 (A): HA 4.380 4.380 4.248 0.132 RESID 155 (A): C 177.391 177.391 176.037 1.354 RESID 155 (A): CA 52.727 52.727 53.168 -0.441 RESID 155 (A): CB 19.354 19.354 17.396 1.958 RESID 156 (D): N 119.603 119.603 115.503 4.100 RESID 156 (D): HA 4.608 4.608 4.728 -0.120 RESID 156 (D): C 176.796 176.796 177.129 -0.333 RESID 156 (D): CA 54.630 54.630 54.564 0.066 RESID 156 (D): CB 41.169 41.169 43.829 -2.660 RESID 157 (G): N 109.205 109.205 108.385 0.820 RESID 157 (G): C 173.865 173.865 174.742 -0.877 RESID 157 (G): CA 45.414 45.414 45.764 -0.350 RESID 158 (A): N 123.588 123.588 118.551 5.037 RESID 158 (A): HA 4.371 4.371 3.910 0.461 RESID 158 (A): C 177.642 177.642 176.584 1.058 RESID 158 (A): CA 52.464 52.464 53.519 -1.055 RESID 158 (A): CB 19.364 19.364 18.812 0.552 RESID 159 (V): N 118.925 118.925 118.936 -0.011 RESID 159 (V): HA 4.172 4.172 3.837 0.335 RESID 159 (V): C 176.331 176.331 175.312 1.019 RESID 159 (V): CA 62.091 62.091 64.049 -1.958 RESID 159 (V): CB 32.935 32.935 29.911 3.024 RESID 160 (G): N 112.655 112.655 114.588 -1.933 RESID 160 (G): C 171.620 171.620 172.299 -0.679 RESID 160 (G): CA 44.473 44.473 46.254 -1.781 RESID 161 (P): HA 4.422 4.422 4.454 -0.032 RESID 161 (P): C 176.808 176.808 175.582 1.226 RESID 161 (P): CA 63.101 63.101 63.248 -0.147 RESID 161 (P): CB 32.203 32.203 30.143 2.060 RESID 162 (A): N 124.348 124.348 120.436 3.912 RESID 162 (A): HA 4.380 4.380 4.524 -0.144 RESID 162 (A): C 178.026 178.026 177.264 0.762 RESID 162 (A): CA 52.450 52.450 52.429 0.021 RESID 162 (A): CB 19.240 19.240 20.373 -1.133 RESID 163 (T): N 113.128 113.128 114.387 -1.259 RESID 163 (T): HA 4.328 4.328 4.289 0.039 RESID 163 (T): C 174.355 174.355 175.103 -0.748 RESID 163 (T): CA 61.670 61.670 62.235 -0.565 RESID 163 (T): CB 69.971 69.971 71.032 -1.061 RESID 164 (N): N 120.319 120.319 120.416 -0.097 RESID 164 (N): HA 4.697 4.697 4.386 0.311 RESID 164 (N): C 174.988 174.988 173.894 1.094 RESID 164 (N): CA 53.427 53.427 54.640 -1.213 RESID 164 (N): CB 38.927 38.927 37.768 1.159 RESID 165 (E): N 120.868 120.868 117.924 2.944 RESID 165 (E): HA 4.289 4.289 4.534 -0.245 RESID 165 (E): C 176.177 176.177 175.644 0.533 RESID 165 (E): CA 56.577 56.577 55.549 1.028 RESID 165 (E): CB 30.417 30.417 29.417 1.000 RESID 166 (S): N 117.833 117.833 117.706 0.127 RESID 166 (S): HA 4.740 4.740 4.885 -0.145 RESID 166 (S): C 172.694 172.694 174.137 -1.443 RESID 166 (S): CA 56.198 56.198 55.635 0.564 RESID 166 (S): CB 63.407 63.407 63.799 -0.392 RESID 167 (P): HA 4.429 4.429 4.265 0.164 RESID 167 (P): C 177.265 177.265 177.818 -0.553 RESID 167 (P): CA 63.422 63.422 64.438 -1.016 RESID 167 (P): CB 32.082 32.082 32.081 0.001 RESID 168 (G): N 108.837 108.837 102.827 6.010 RESID 168 (G): C 173.590 173.590 173.574 0.016 RESID 168 (G): CA 45.059 45.059 44.707 0.352 RESID 169 (I): N 119.691 119.691 118.905 0.786 RESID 169 (I): HA 4.001 4.001 3.711 0.290 RESID 169 (I): C 175.275 175.275 174.484 0.791 RESID 169 (I): CA 60.878 60.878 62.342 -1.464 RESID 169 (I): CB 38.625 38.625 38.567 0.058 RESID 170 (D): N 124.583 124.583 123.054 1.529 RESID 170 (D): HA 4.552 4.552 4.590 -0.037 RESID 170 (D): C 176.515 176.515 176.892 -0.377 RESID 170 (D): CA 53.250 53.250 52.994 0.256 RESID 170 (D): CB 40.985 40.985 41.122 -0.137 RESID 171 (Y): N 122.414 122.414 123.713 -1.299 RESID 171 (Y): HA 4.135 4.135 4.075 0.060 RESID 171 (Y): C 177.214 177.214 177.684 -0.470 RESID 171 (Y): CA 58.577 58.577 60.053 -1.476 RESID 171 (Y): CB 36.911 36.911 37.087 -0.176 RESID 172 (V): N 120.335 120.335 119.703 0.632 RESID 172 (V): HA 3.829 3.829 3.784 0.045 RESID 172 (V): CA 64.861 64.861 65.050 -0.189 RESID 172 (V): CB 31.768 31.768 31.174 0.595 RESID 173 (Q): N 118.304 118.304 116.800 1.504 RESID 173 (Q): HA 4.200 4.200 4.366 -0.166 RESID 173 (Q): CA 57.939 57.939 56.373 1.566 RESID 173 (Q): CB 29.689 29.689 27.965 1.724 RESID 174 (I): N 114.015 114.015 117.584 -3.569 RESID 174 (I): HA 4.394 4.394 4.193 0.201 RESID 174 (I): C 175.688 175.688 176.331 -0.643 RESID 174 (I): CA 61.928 61.928 61.431 0.497 RESID 174 (I): CB 39.316 39.316 39.410 -0.094 RESID 175 (G): N 112.321 112.321 109.804 2.517 RESID 175 (G): C 172.615 172.615 173.768 -1.153 RESID 175 (G): CA 44.282 44.282 45.483 -1.201 RESID 176 (F): N 122.188 122.188 121.345 0.843 RESID 176 (F): HA 4.188 4.188 4.945 -0.757 RESID 176 (F): C 176.978 176.978 174.125 2.853 RESID 176 (F): CB 38.848 38.848 39.557 -0.709 RESID 178 (P): C 174.133 174.133 175.774 -1.641 RESID 178 (P): CA 61.575 61.575 63.265 -1.690 RESID 178 (P): CB 25.894 25.894 32.140 -6.246 RESID 179 (L): N 123.609 123.609 121.109 2.500 RESID 179 (L): HA 3.950 3.950 4.600 -0.650 RESID 179 (L): C 178.367 178.367 178.019 0.348 RESID 179 (L): CA 54.063 54.063 53.732 0.331 RESID 179 (L): CB 40.990 40.990 45.335 -4.345 RESID 180 (L): N 128.572 128.572 119.733 8.839 RESID 180 (L): HA 3.828 3.828 3.957 -0.129 RESID 180 (L): CA 58.807 58.807 57.812 0.995 RESID 180 (L): CB 40.276 40.276 41.451 -1.175 RESID 181 (S): C 174.642 174.642 176.141 -1.499 RESID 181 (S): CA 60.987 60.987 60.497 0.490 RESID 181 (S): CB 61.741 61.741 62.575 -0.834 RESID 182 (I): N 119.605 119.605 121.312 -1.707 RESID 182 (I): HA 4.149 4.149 3.833 0.316 RESID 182 (I): C 177.877 177.877 177.837 0.040 RESID 182 (I): CA 64.361 64.361 64.218 0.144 RESID 182 (I): CB 39.646 39.646 38.188 1.458 RESID 183 (V): N 110.797 110.797 118.598 -7.801 RESID 183 (V): HA 4.243 4.243 3.716 0.527 RESID 183 (V): C 179.893 179.893 178.184 1.709 RESID 183 (V): CA 65.075 65.075 65.646 -0.571 RESID 183 (V): CB 30.986 30.986 30.171 0.815 RESID 184 (S): N 115.563 115.563 112.737 2.826 RESID 184 (S): HA 4.174 4.174 4.230 -0.056 RESID 184 (S): C 173.984 173.984 175.364 -1.380 RESID 184 (S): CA 62.253 62.253 60.599 1.655 RESID 184 (S): CB 63.338 63.338 63.156 0.182 RESID 185 (R): N 116.202 116.202 121.326 -5.124 RESID 185 (R): HA 4.243 4.243 4.369 -0.126 RESID 185 (R): C 176.021 176.021 176.420 -0.399 RESID 185 (R): CA 56.203 56.203 56.207 -0.004 RESID 185 (R): CB 31.515 31.515 30.998 0.517 RESID 186 (M): N 119.479 119.479 119.033 0.446 RESID 186 (M): HA 4.416 4.416 4.438 -0.022 RESID 186 (M): C 175.734 175.734 175.566 0.168 RESID 186 (M): CA 55.830 55.830 56.535 -0.704 RESID 186 (M): CB 34.738 34.738 33.488 1.250 RESID 187 (N): N 123.186 123.186 119.198 3.988 RESID 187 (N): HA 4.750 4.750 4.896 -0.146 RESID 187 (N): C 175.022 175.022 176.538 -1.516 RESID 187 (N): CA 51.625 51.625 52.773 -1.148 RESID 187 (N): CB 37.533 37.533 40.025 -2.492 RESID 188 (Q): N 117.929 117.929 122.340 -4.411 RESID 188 (Q): HA 3.893 3.893 4.082 -0.189 RESID 188 (Q): C 178.714 178.714 177.382 1.332 RESID 188 (Q): CA 59.063 59.063 59.086 -0.023 RESID 188 (Q): CB 28.347 28.347 28.293 0.054 RESID 189 (A): N 123.962 123.962 122.506 1.456 RESID 189 (A): HA 4.044 4.044 4.159 -0.115 RESID 189 (A): C 180.198 180.198 179.965 0.233 RESID 189 (A): CA 55.111 55.111 55.089 0.022 RESID 189 (A): CB 17.659 17.659 17.676 -0.017 RESID 190 (T): N 117.279 117.279 112.098 5.181 RESID 190 (T): HA 3.710 3.710 4.029 -0.319 RESID 190 (T): C 174.750 174.750 175.102 -0.352 RESID 190 (T): CA 67.393 67.393 64.967 2.426 RESID 190 (T): CB 68.105 68.105 68.583 -0.478 RESID 191 (V): N 122.239 122.239 120.479 1.760 RESID 191 (V): HA 3.186 3.186 4.258 -1.072 RESID 191 (V): C 176.882 176.882 177.341 -0.459 RESID 191 (V): CA 67.527 67.527 64.169 3.357 RESID 191 (V): CB 32.123 32.123 32.816 -0.693 RESID 192 (T): N 111.894 111.894 117.585 -5.691 RESID 192 (T): HA 3.459 3.459 3.995 -0.536 RESID 192 (T): C 175.666 175.666 176.971 -1.305 RESID 192 (T): CA 67.533 67.533 67.382 0.151 RESID 192 (T): CB 68.248 68.248 68.843 -0.595 RESID 193 (S): N 118.686 118.686 117.886 0.800 RESID 193 (S): HA 3.713 3.713 4.233 -0.520 RESID 193 (S): C 173.226 173.226 176.432 -3.206 RESID 193 (S): CA 62.746 62.746 62.040 0.706 RESID 193 (S): CB 68.162 68.162 62.694 5.468 RESID 194 (V): N 120.000 120.000 121.680 -1.680 RESID 194 (V): HA 2.900 2.900 3.766 -0.866 RESID 194 (V): C 177.845 177.845 176.908 0.937 RESID 194 (V): CA 66.958 66.958 65.607 1.351 RESID 194 (V): CB 30.114 30.114 30.831 -0.717 RESID 195 (L): N 120.329 120.329 120.128 0.201 RESID 195 (L): HA 3.821 3.821 3.974 -0.153 RESID 195 (L): C 178.974 178.974 178.112 0.862 RESID 195 (L): CA 58.551 58.551 57.307 1.244 RESID 195 (L): CB 41.636 41.636 41.890 -0.254 RESID 196 (E): N 122.806 122.806 119.466 3.340 RESID 196 (E): HA 4.399 4.399 3.953 0.446 RESID 196 (E): C 178.134 178.134 178.278 -0.144 RESID 196 (E): CA 59.992 59.992 59.421 0.571 RESID 196 (E): CB 28.155 28.155 28.936 -0.781 RESID 197 (Y): N 120.410 120.410 121.415 -1.005 RESID 197 (Y): HA 4.657 4.657 4.184 0.473 RESID 197 (Y): C 179.872 179.872 177.502 2.370 RESID 197 (Y): CA 57.821 57.821 60.492 -2.671 RESID 197 (Y): CB 36.786 36.786 38.585 -1.799 RESID 198 (L): N 117.434 117.434 117.953 -0.519 RESID 198 (L): HA 4.226 4.226 3.539 0.687 RESID 198 (L): C 179.537 179.537 178.592 0.945 RESID 198 (L): CA 57.633 57.633 57.830 -0.197 RESID 198 (L): CB 40.866 40.866 40.901 -0.035 RESID 199 (S): N 117.148 117.148 115.273 1.875 RESID 199 (S): HA 4.345 4.345 4.009 0.336 RESID 199 (S): C 177.663 177.663 175.708 1.955 RESID 199 (S): CA 62.939 62.939 60.933 2.006 RESID 199 (S): CB 62.782 62.782 62.848 -0.066 RESID 200 (N): N 122.493 122.493 118.928 3.565 RESID 200 (N): HA 4.533 4.533 4.029 0.504 RESID 200 (N): C 178.804 178.804 176.366 2.438 RESID 200 (N): CA 55.638 55.638 55.409 0.229 RESID 200 (N): CB 36.952 36.952 38.199 -1.247 RESID 201 (W): N 122.614 122.614 118.169 4.445 RESID 201 (W): HA 4.282 4.282 4.215 0.067 RESID 201 (W): C 177.974 177.974 177.748 0.226 RESID 201 (W): CA 61.575 61.575 59.930 1.645 RESID 201 (W): CB 29.515 29.515 29.431 0.084 RESID 202 (F): N 117.552 117.552 114.274 3.278 RESID 202 (F): HA 4.523 4.523 3.938 0.585 RESID 202 (F): C 176.984 176.984 176.677 0.307 RESID 202 (F): CA 55.453 55.453 60.626 -5.173 RESID 202 (F): CB 34.368 34.368 36.947 -2.579 RESID 203 (G): N 105.565 105.565 106.832 -1.267 RESID 203 (G): C 173.537 173.537 174.242 -0.705 RESID 203 (G): CA 46.927 46.927 46.240 0.687 RESID 204 (E): N 114.625 114.625 117.407 -2.782 RESID 204 (E): HA 4.474 4.474 4.378 0.096 RESID 204 (E): C 175.819 175.819 175.173 0.646 RESID 204 (E): CA 55.343 55.343 56.261 -0.918 RESID 204 (E): CB 31.802 31.802 30.532 1.270 RESID 205 (R): N 120.645 120.645 119.208 1.437 RESID 205 (R): HA 4.474 4.474 4.444 0.030 RESID 205 (R): C 173.825 173.825 173.454 0.371 RESID 205 (R): CA 54.214 54.214 55.257 -1.043 RESID 205 (R): CB 32.010 32.010 32.495 -0.485 RESID 206 (D): N 116.772 116.772 117.679 -0.907 RESID 206 (D): HA 4.815 4.815 4.814 0.001 RESID 206 (D): C 175.551 175.551 175.515 0.036 RESID 206 (D): CA 52.886 52.886 52.655 0.231 RESID 206 (D): CB 42.347 42.347 43.186 -0.839 RESID 207 (F): N 119.579 119.579 112.214 7.365 RESID 207 (F): HA 4.032 4.032 4.067 -0.035 RESID 207 (F): C 174.703 174.703 174.269 0.434 RESID 207 (F): CA 60.171 60.171 58.351 1.820 RESID 207 (F): CB 40.892 40.892 36.481 4.411 RESID 208 (T): N 116.552 116.552 115.856 0.696 RESID 208 (T): HA 4.891 4.891 3.764 1.127 RESID 208 (T): C 173.413 173.413 174.081 -0.668 RESID 208 (T): CA 57.953 57.953 62.834 -4.881 RESID 208 (T): CB 70.342 70.342 69.772 0.570 RESID 209 (P): HA 4.251 4.251 4.426 -0.175 RESID 209 (P): C 177.241 177.241 177.887 -0.646 RESID 209 (P): CA 65.267 65.267 64.757 0.510 RESID 209 (P): CB 32.154 32.154 32.125 0.029 RESID 210 (E): N 115.808 115.808 119.350 -3.542 RESID 210 (E): HA 3.852 3.852 4.170 -0.318 RESID 210 (E): C 179.293 179.293 178.520 0.773 RESID 210 (E): CA 61.174 61.174 58.935 2.239 RESID 210 (E): CB 28.343 28.343 28.980 -0.637 RESID 211 (L): N 117.946 117.946 120.136 -2.190 RESID 211 (L): HA 3.848 3.848 4.187 -0.339 RESID 211 (L): C 178.109 178.109 178.471 -0.362 RESID 211 (L): CA 57.588 57.588 57.367 0.221 RESID 211 (L): CB 41.805 41.805 41.768 0.037 RESID 212 (G): N 106.403 106.403 106.282 0.121 RESID 212 (G): C 174.564 174.564 175.557 -0.993 RESID 212 (G): CA 48.868 48.868 47.158 1.710 RESID 213 (R): N 118.309 118.309 122.437 -4.128 RESID 213 (R): HA 2.890 2.890 4.252 -1.362 RESID 213 (R): C 179.327 179.327 178.364 0.963 RESID 213 (R): CA 59.772 59.772 59.116 0.656 RESID 213 (R): CB 29.460 29.460 30.240 -0.780 RESID 214 (W): N 118.741 118.741 120.829 -2.088 RESID 214 (W): HA 3.958 3.958 4.496 -0.538 RESID 214 (W): C 178.237 178.237 178.083 0.154 RESID 214 (W): CA 62.810 62.810 60.909 1.901 RESID 214 (W): CB 30.051 30.051 29.756 0.295 RESID 215 (L): N 117.952 117.952 121.035 -3.083 RESID 215 (L): HA 4.011 4.011 3.867 0.144 RESID 215 (L): C 178.146 178.146 178.239 -0.093 RESID 215 (L): CA 58.689 58.689 58.220 0.469 RESID 215 (L): CB 42.080 42.080 41.767 0.314 RESID 216 (Y): N 117.989 117.989 117.259 0.730 RESID 216 (Y): HA 3.802 3.802 4.076 -0.274 RESID 216 (Y): C 176.129 176.129 177.399 -1.270 RESID 216 (Y): CA 62.616 62.616 61.950 0.666 RESID 216 (Y): CB 40.457 40.457 37.449 3.008 RESID 217 (A): N 119.701 119.701 121.826 -2.125 RESID 217 (A): HA 3.903 3.903 3.891 0.012 RESID 217 (A): C 179.065 179.065 179.207 -0.142 RESID 217 (A): CA 55.265 55.265 54.431 0.834 RESID 217 (A): CB 20.303 20.303 17.547 2.756 RESID 218 (L): N 116.571 116.571 119.543 -2.972 RESID 218 (L): HA 4.018 4.018 3.720 0.298 RESID 218 (L): C 179.727 179.727 178.656 1.071 RESID 218 (L): CA 58.455 58.455 57.803 0.652 RESID 218 (L): CB 41.090 41.090 41.871 -0.781 RESID 219 (L): N 117.767 117.767 118.244 -0.477 RESID 219 (L): HA 4.033 4.033 4.015 0.018 RESID 219 (L): C 179.957 179.957 179.541 0.416 RESID 219 (L): CA 58.289 58.289 57.895 0.394 RESID 219 (L): CB 41.198 41.198 41.161 0.037 RESID 220 (A): N 120.157 120.157 121.878 -1.721 RESID 220 (A): HA 3.634 3.634 4.032 -0.398 RESID 220 (A): C 177.257 177.257 178.295 -1.038 RESID 220 (A): CA 54.629 54.629 54.564 0.065 RESID 220 (A): CB 17.526 17.526 18.265 -0.739 RESID 221 (C): N 112.095 112.095 115.040 -2.945 RESID 221 (C): HA 4.215 4.215 4.375 -0.160 RESID 221 (C): C 175.443 175.443 174.271 1.172 RESID 221 (C): CA 60.730 60.730 58.900 1.830 RESID 221 (C): CB 29.176 29.176 28.601 0.575 RESID 222 (L): N 123.837 123.837 123.128 0.709 RESID 222 (L): HA 4.443 4.443 4.464 -0.021 RESID 222 (L): C 176.700 176.700 175.366 1.334 RESID 222 (L): CA 55.541 55.541 55.061 0.480 RESID 222 (L): CB 43.127 43.127 42.977 0.150 RESID 223 (E): N 127.156 127.156 124.146 3.010 RESID 223 (E): HA 4.287 4.287 4.625 -0.338 RESID 223 (E): C 175.048 175.048 175.607 -0.559 RESID 223 (E): CA 56.599 56.599 54.982 1.617 RESID 223 (E): CB 30.868 30.868 32.334 -1.466 RESID 224 (K): N 119.284 119.284 118.444 0.840 RESID 224 (K): HA 4.442 4.442 4.105 0.337 RESID 224 (K): C 175.151 175.151 174.038 1.113 RESID 224 (K): CA 54.211 54.211 56.559 -2.348 RESID 224 (K): CB 33.633 33.633 30.930 2.703 RESID 225 (P): HA 4.512 4.512 4.409 0.103 RESID 225 (P): C 175.713 175.713 176.426 -0.713 RESID 225 (P): CA 61.820 61.820 62.702 -0.881 RESID 225 (P): CB 34.313 34.313 32.032 2.281 RESID 226 (L): N 122.647 122.647 123.361 -0.714 RESID 226 (L): HA 4.365 4.365 4.447 -0.082 RESID 226 (L): C 178.558 178.558 177.163 1.395 RESID 226 (L): CA 55.079 55.079 53.794 1.285 RESID 226 (L): CB 42.583 42.583 41.078 1.505 RESID 227 (L): N 125.533 125.533 125.601 -0.068 RESID 227 (L): HA 4.563 4.563 4.418 0.145 RESID 227 (L): C 176.406 176.406 176.636 -0.230 RESID 227 (L): CA 53.812 53.812 53.935 -0.123 RESID 227 (L): CB 40.202 40.202 41.782 -1.580 RESID 228 (P): HA 4.295 4.295 4.133 0.162 RESID 228 (P): C 179.449 179.449 178.369 1.080 RESID 228 (P): CA 66.350 66.350 65.957 0.393 RESID 228 (P): CB 31.957 31.957 31.549 0.408 RESID 229 (E): N 116.897 116.897 116.804 0.093 RESID 229 (E): HA 4.121 4.121 4.157 -0.036 RESID 229 (E): C 178.771 178.771 178.469 0.302 RESID 229 (E): CA 59.886 59.886 59.451 0.435 RESID 229 (E): CB 28.516 28.516 28.219 0.297 RESID 230 (A): N 121.490 121.490 124.171 -2.681 RESID 230 (A): HA 4.063 4.063 4.008 0.055 RESID 230 (A): C 178.464 178.464 179.671 -1.207 RESID 230 (A): CA 54.786 54.786 55.101 -0.315 RESID 230 (A): CB 19.294 19.294 18.271 1.023 RESID 231 (H): N 118.035 118.035 116.799 1.236 RESID 231 (H): HA 4.003 4.003 4.352 -0.349 RESID 231 (H): C 176.548 176.548 177.849 -1.301 RESID 231 (H): CA 60.035 60.035 59.708 0.327 RESID 231 (H): CB 30.636 30.636 29.804 0.832 RESID 232 (S): N 111.430 111.430 115.734 -4.304 RESID 232 (S): HA 4.055 4.055 4.172 -0.117 RESID 232 (S): C 177.604 177.604 176.508 1.096 RESID 232 (S): CA 61.562 61.562 61.943 -0.381 RESID 232 (S): CB 62.659 62.659 63.093 -0.434 RESID 233 (L): N 121.487 121.487 120.961 0.526 RESID 233 (L): HA 4.124 4.124 4.016 0.108 RESID 233 (L): C 179.954 179.954 178.470 1.484 RESID 233 (L): CA 57.882 57.882 57.923 -0.042 RESID 233 (L): CB 42.690 42.690 41.979 0.711 RESID 234 (I): N 113.730 113.730 115.648 -1.918 RESID 234 (I): HA 4.022 4.022 3.468 0.554 RESID 234 (I): C 177.628 177.628 177.633 -0.005 RESID 234 (I): CA 65.837 65.837 64.550 1.286 RESID 234 (I): CB 36.769 36.769 36.897 -0.128 RESID 235 (R): N 121.994 121.994 119.838 2.156 RESID 235 (R): HA 3.812 3.812 3.914 -0.102 RESID 235 (R): C 178.236 178.236 178.725 -0.489 RESID 235 (R): CA 60.358 60.358 59.830 0.528 RESID 236 (Q): N 119.391 119.391 117.225 2.166 RESID 236 (Q): HA 4.035 4.035 4.083 -0.048 RESID 236 (Q): C 178.759 178.759 178.812 -0.053 RESID 236 (Q): CA 58.802 58.802 58.846 -0.044 RESID 236 (Q): CB 28.119 28.119 28.370 -0.251 RESID 237 (L): N 121.178 121.178 116.225 4.953 RESID 237 (L): HA 4.347 4.347 4.265 0.082 RESID 237 (L): C 179.032 179.032 179.252 -0.220 RESID 237 (L): CA 58.030 58.030 57.480 0.550 RESID 237 (L): CB 42.065 42.065 40.714 1.351 RESID 238 (A): N 121.754 121.754 122.800 -1.046 RESID 238 (A): HA 3.951 3.951 4.035 -0.084 RESID 238 (A): C 179.520 179.520 179.904 -0.384 RESID 238 (A): CA 55.894 55.894 54.799 1.095 RESID 238 (A): CB 18.162 18.162 18.082 0.080 RESID 239 (R): N 118.120 118.120 117.043 1.077 RESID 239 (R): HA 4.010 4.010 4.058 -0.048 RESID 239 (R): C 179.055 179.055 178.519 0.536 RESID 239 (R): CA 59.883 59.883 58.599 1.284 RESID 239 (R): CB 29.546 29.546 29.693 -0.147 RESID 240 (R): N 121.372 121.372 118.306 3.066 RESID 240 (R): C 178.491 178.491 178.184 0.307 RESID 240 (R): CA 57.808 57.808 59.401 -1.593 RESID 241 (C): N 116.184 116.184 117.632 -1.448 RESID 241 (C): HA 4.178 4.178 4.046 0.132 RESID 241 (C): C 176.551 176.551 176.232 0.319 RESID 241 (C): CA 64.845 64.845 62.487 2.358 RESID 241 (C): CB 27.364 27.364 26.930 0.434 RESID 242 (S): N 114.697 114.697 114.820 -0.123 RESID 242 (S): HA 3.986 3.986 4.151 -0.165 RESID 242 (S): CA 62.000 62.000 61.601 0.399 RESID 242 (S): CB 62.769 62.769 62.776 -0.007 RESID 243 (E): N 122.380 122.380 121.568 0.812 RESID 243 (E): HA 4.023 4.023 4.020 0.003 RESID 243 (E): C 179.484 179.484 178.856 0.628 RESID 243 (E): CA 59.394 59.394 59.126 0.268 RESID 243 (E): CB 30.009 30.009 29.537 0.472 RESID 244 (V): N 118.336 118.336 119.240 -0.904 RESID 244 (V): HA 3.723 3.723 3.483 0.240 RESID 244 (V): C 178.304 178.304 177.840 0.464 RESID 244 (V): CA 65.967 65.967 66.402 -0.435 RESID 244 (V): CB 31.601 31.601 30.608 0.993 RESID 245 (R): N 120.212 120.212 118.659 1.553 RESID 245 (R): HA 3.728 3.728 3.983 -0.255 RESID 245 (R): C 177.255 177.255 178.385 -1.130 RESID 245 (R): CA 59.586 59.586 59.540 0.046 RESID 245 (R): CB 30.794 30.794 29.912 0.882 RESID 246 (L): N 116.383 116.383 116.663 -0.280 RESID 246 (L): HA 4.189 4.189 4.096 0.093 RESID 246 (L): C 178.279 178.279 177.902 0.377 RESID 246 (L): CA 56.764 56.764 56.567 0.197 RESID 246 (L): CB 42.330 42.330 42.015 0.315 RESID 247 (L): N 117.433 117.433 117.126 0.307 RESID 247 (L): HA 4.339 4.339 4.172 0.167 RESID 247 (L): C 177.930 177.930 177.708 0.222 RESID 247 (L): CA 55.024 55.024 55.397 -0.373 RESID 247 (L): CB 42.254 42.254 42.462 -0.208 RESID 248 (V): N 118.009 118.009 119.854 -1.845 RESID 248 (V): HA 4.007 4.007 3.798 0.209 RESID 248 (V): C 176.093 176.093 175.859 0.234 RESID 248 (V): CA 62.753 62.753 63.864 -1.111 RESID 248 (V): CB 32.142 32.142 32.328 -0.186 RESID 249 (D): N 123.889 123.889 123.702 0.187 RESID 249 (D): HA 4.639 4.639 4.692 -0.054 RESID 249 (D): C 176.171 176.171 175.934 0.237 RESID 249 (D): CA 55.031 55.031 55.176 -0.145 RESID 249 (D): CB 42.089 42.089 41.537 0.552 RESID 250 (S): N 113.509 113.509 114.785 -1.276 RESID 250 (S): HA 4.592 4.592 4.568 0.024 RESID 250 (S): C 174.673 174.673 174.878 -0.205 RESID 250 (S): CA 57.626 57.626 57.286 0.340 RESID 250 (S): CB 64.536 64.536 64.664 -0.128 RESID 251 (K): N 123.089 123.089 124.540 -1.451 RESID 251 (K): HA 4.065 4.065 4.169 -0.104 RESID 251 (K): C 175.837 175.837 176.454 -0.617 RESID 251 (K): CA 57.490 57.490 58.651 -1.161 RESID 251 (K): CB 32.100 32.100 32.426 -0.326 RESID 252 (D): N 117.431 117.431 117.268 0.163 RESID 252 (D): HA 4.624 4.624 4.593 0.031 RESID 252 (D): C 175.468 175.468 176.672 -1.204 RESID 252 (D): CA 54.110 54.110 54.724 -0.613 RESID 252 (D): CB 41.098 41.098 40.323 0.775 RESID 253 (D): N 122.247 122.247 118.132 4.115 RESID 253 (D): HA 4.452 4.452 4.192 0.260 RESID 253 (D): CA 55.120 55.120 56.524 -1.404 RESID 253 (D): CB 43.601 43.601 41.150 2.451 RESID 254 (E): N 126.031 126.031 116.465 9.566 RESID 254 (E): CA 58.628 58.628 57.047 1.581 RESID 254 (E): CB 29.695 29.695 30.273 -0.578 RESID 255 (R): N 119.113 119.113 119.875 -0.762 RESID 255 (R): HA 4.187 4.187 4.443 -0.256 RESID 255 (R): C 177.334 177.334 177.716 -0.382 RESID 255 (R): CA 58.540 58.540 58.019 0.521 RESID 256 (V): N 116.595 116.595 121.715 -5.120 RESID 256 (V): HA 3.325 3.325 3.698 -0.373 RESID 256 (V): CA 69.497 69.497 68.633 0.864 RESID 256 (V): CB 29.501 29.501 29.440 0.061 RESID 257 (P): HA 3.578 3.578 4.100 -0.522 RESID 257 (P): C 177.704 177.704 178.537 -0.833 RESID 257 (P): CA 66.171 66.171 66.621 -0.450 RESID 257 (P): CB 31.669 31.669 30.616 1.054 RESID 258 (A): N 117.252 117.252 120.655 -3.403 RESID 258 (A): HA 3.950 3.950 4.158 -0.208 RESID 258 (A): C 179.046 179.046 180.343 -1.297 RESID 258 (A): CA 55.122 55.122 54.975 0.147 RESID 258 (A): CB 21.015 21.015 18.260 2.755 RESID 259 (L): N 117.741 117.741 118.886 -1.145 RESID 259 (L): HA 3.759 3.759 3.855 -0.096 RESID 259 (L): C 178.676 178.676 178.970 -0.294 RESID 259 (L): CA 58.027 58.027 57.948 0.079 RESID 259 (L): CB 41.256 41.256 41.782 -0.526 RESID 260 (N): N 116.085 116.085 117.624 -1.539 RESID 260 (N): HA 4.182 4.182 4.376 -0.194 RESID 260 (N): C 178.872 178.872 177.760 1.112 RESID 260 (N): CA 55.750 55.750 56.305 -0.555 RESID 260 (N): CB 37.615 37.615 38.785 -1.170 RESID 261 (L): N 122.547 122.547 120.379 2.168 RESID 261 (L): HA 4.163 4.163 4.201 -0.038 RESID 261 (L): C 176.074 176.074 178.073 -1.999 RESID 261 (L): CA 54.422 54.422 57.177 -2.755 RESID 261 (L): CB 41.084 41.084 41.838 -0.754 RESID 262 (L): N 118.924 118.924 118.298 0.626 RESID 262 (L): HA 3.913 3.913 4.007 -0.094 RESID 262 (L): C 178.947 178.947 178.128 0.819 RESID 262 (L): CA 58.994 58.994 57.430 1.564 RESID 262 (L): CB 42.038 42.038 41.871 0.167 RESID 263 (I): N 117.776 117.776 118.705 -0.929 RESID 263 (I): HA 3.429 3.429 3.763 -0.334 RESID 263 (I): C 178.496 178.496 178.122 0.374 RESID 263 (I): CA 66.981 66.981 62.941 4.040 RESID 263 (I): CB 39.130 39.130 36.228 2.902 RESID 264 (C): N 121.278 121.278 118.773 2.505 RESID 264 (C): HA 4.395 4.395 4.004 0.391 RESID 264 (C): C 176.124 176.124 176.961 -0.837 RESID 264 (C): CA 61.571 61.571 63.623 -2.052 RESID 264 (C): CB 25.955 25.955 27.518 -1.563 RESID 265 (L): N 118.506 118.506 121.283 -2.777 RESID 265 (L): HA 3.963 3.963 3.895 0.068 RESID 265 (L): C 180.274 180.274 178.627 1.647 RESID 265 (L): CA 58.427 58.427 58.209 0.218 RESID 265 (L): CB 40.785 40.785 42.026 -1.241 RESID 266 (V): N 118.351 118.351 118.944 -0.593 RESID 266 (V): HA 3.813 3.813 3.709 0.104 RESID 266 (V): CA 68.205 68.205 67.280 0.925 RESID 266 (V): CB 32.256 32.256 31.523 0.733 RESID 267 (S): N 112.360 112.360 114.316 -1.956 RESID 267 (S): HA 4.051 4.051 4.338 -0.287 RESID 267 (S): C 175.589 175.589 176.117 -0.528 RESID 267 (S): CA 60.618 60.618 61.323 -0.705 RESID 267 (S): CB 63.778 63.778 62.846 0.932 RESID 268 (R): N 116.867 116.867 119.656 -2.789 RESID 268 (R): HA 4.580 4.580 4.202 0.378 RESID 268 (R): C 177.681 177.681 178.829 -1.148 RESID 268 (R): CA 56.455 56.455 58.531 -2.076 RESID 268 (R): CB 31.050 31.050 30.527 0.522 RESID 269 (Y): N 119.113 119.113 120.126 -1.013 RESID 269 (Y): HA 4.297 4.297 4.076 0.221 RESID 269 (Y): C 175.992 175.992 176.879 -0.887 RESID 269 (Y): CA 61.927 61.927 61.239 0.688 RESID 269 (Y): CB 39.007 39.007 38.636 0.371 RESID 270 (F): N 113.253 113.253 115.133 -1.880 RESID 270 (F): HA 4.473 4.473 4.515 -0.042 RESID 270 (F): C 175.642 175.642 175.742 -0.100 RESID 270 (F): CA 59.203 59.203 59.924 -0.721 RESID 270 (F): CB 38.372 38.372 39.489 -1.117 RESID 271 (D): N 112.615 112.615 117.306 -4.691 RESID 271 (D): HA 4.346 4.346 4.263 0.083 RESID 271 (D): C 175.421 175.421 175.549 -0.128 RESID 271 (D): CA 56.329 56.329 55.615 0.714 RESID 271 (D): CB 39.489 39.489 39.872 -0.383 RESID 272 (Q): N 118.604 118.604 120.010 -1.406 RESID 272 (Q): HA 4.756 4.756 4.202 0.554 RESID 272 (Q): C 176.580 176.580 176.972 -0.392 RESID 272 (Q): CA 52.056 52.056 56.508 -4.452 RESID 272 (Q): CB 26.224 26.224 28.130 -1.905 RESID 273 (R): N 120.769 120.769 124.557 -3.788 RESID 273 (R): HA 3.877 3.877 4.276 -0.399 RESID 273 (R): C 177.294 177.294 176.261 1.033 RESID 273 (R): CA 59.150 59.150 57.841 1.309 RESID 273 (R): CB 30.249 30.249 29.845 0.404 RESID 274 (D): N 116.531 116.531 118.217 -1.686 RESID 274 (D): HA 4.394 4.394 4.460 -0.066 RESID 274 (D): C 176.287 176.287 176.761 -0.474 RESID 274 (D): CA 55.013 55.013 57.059 -2.046 RESID 274 (D): CB 38.743 38.743 40.355 -1.612 RESID 275 (L): N 119.449 119.449 118.586 0.863 RESID 275 (L): HA 4.422 4.422 4.504 -0.082 RESID 275 (L): C 175.775 175.775 175.591 0.184 RESID 275 (L): CA 53.986 53.986 53.968 0.018 RESID 275 (L): CB 41.189 41.189 43.473 -2.284 RESID 276 (A): N 120.138 120.138 122.621 -2.483 RESID 276 (A): HA 4.193 4.193 4.053 0.140 RESID 276 (A): C 178.151 178.151 177.276 0.875 RESID 276 (A): CA 52.193 52.193 53.132 -0.939 RESID 276 (A): CB 19.789 19.789 18.168 1.621 RESID 277 (D): N 120.481 120.481 126.080 -5.599 RESID 277 (D): HA 4.675 4.675 4.531 0.144 RESID 277 (D): C 175.832 175.832 177.167 -1.335 RESID 277 (D): CA 54.497 54.497 55.365 -0.868 RESID 277 (D): CB 41.128 41.128 41.274 -0.146 RESID 278 (E): N 125.411 125.411 120.454 4.957 RESID 278 (E): HA 4.724 4.724 4.489 0.235 RESID 278 (E): C 174.468 174.468 175.894 -1.426 RESID 278 (E): CA 53.412 53.412 55.359 -1.947 RESID 278 (E): CB 30.265 30.265 30.055 0.209 RESID 279 (P): HA 4.401 4.401 4.422 -0.021 RESID 279 (P): C 176.774 176.774 176.759 0.015 RESID 279 (P): CA 63.222 63.222 64.352 -1.130 RESID 279 (P): CB 32.237 32.237 32.330 -0.093 RESID 280 (S): N 115.767 115.767 108.578 7.189 RESID 280 (S): HA 4.400 4.400 4.519 -0.119 RESID 280 (S): C 174.367 174.367 173.621 0.746 RESID 280 (S): CA 58.311 58.311 58.122 0.189 RESID 280 (S): CB 63.731 63.731 63.710 0.021 RESID 281 (L): N 123.948 123.948 119.850 4.098 RESID 281 (L): HA 4.376 4.376 3.893 0.483 RESID 281 (L): C 176.913 176.913 176.056 0.857 RESID 281 (L): CA 55.022 55.022 55.730 -0.708 RESID 281 (L): CB 42.499 42.499 39.765 2.734 RESID 282 (E): N 121.552 121.552 112.742 8.810 RESID 282 (E): HA 4.247 4.247 3.850 0.397 RESID 282 (E): C 174.914 174.914 175.986 -1.072 RESID 282 (E): CA 56.369 56.369 57.177 -0.808 RESID 282 (E): CB 30.657 30.657 27.733 2.924 N HA C CA CB H RESID 97 (S): -0.838 0.347 -1.267 -2.032 0.562 ----- RESID 98 (P): ----- 0.084 -0.643 -2.126 1.032 ----- RESID 99 (T): -0.135 0.320 -0.322 -1.542 2.458 ----- RESID 100 (L): -0.447 0.031 1.384 0.617 -0.534 ----- RESID 101 (Q): -0.061 0.166 -0.591 0.856 -0.259 ----- RESID 102 (W): 1.543 -0.295 -0.108 2.301 -0.003 ----- RESID 103 (Q): -0.675 -0.084 -0.784 1.161 -0.222 ----- RESID 104 (Q): -1.024 -0.105 1.023 0.380 -0.177 ----- RESID 105 (Q): 3.153 0.127 0.272 -0.107 -0.012 ----- RESID 106 (Q): -1.375 -0.239 1.905 -1.192 -2.346 ----- RESID 107 (V): 2.085 -0.259 -1.029 1.813 0.044 ----- RESID 108 (A): 1.200 0.292 1.937 -0.195 -0.287 ----- RESID 109 (Q): -0.011 0.047 0.512 0.361 -0.075 ----- RESID 110 (F): -0.911 0.274 -0.335 -0.813 0.831 ----- RESID 111 (S): -0.990 -0.496 0.783 0.545 -0.362 ----- RESID 112 (T): -0.702 -0.166 -0.353 0.405 -0.318 ----- RESID 113 (V): 3.977 0.231 1.073 0.588 0.581 ----- RESID 114 (R): 1.090 -0.275 0.560 0.624 0.691 ----- RESID 115 (Q): 1.181 0.047 0.463 0.451 -0.033 ----- RESID 116 (N): 1.294 0.077 0.436 0.197 -0.511 ----- RESID 117 (V): 4.144 -0.203 1.071 1.234 0.217 ----- RESID 118 (N): -1.879 -0.078 0.811 0.446 0.513 ----- RESID 119 (K): 0.307 0.042 -0.629 0.226 0.839 ----- RESID 120 (H): -1.648 0.406 -1.663 -0.439 1.952 ----- RESID 121 (R): 1.197 0.078 -0.064 0.577 0.245 ----- RESID 122 (S): -1.256 -0.173 0.165 0.644 -0.653 ----- RESID 123 (H): 0.716 -0.227 0.491 0.263 -0.232 ----- RESID 124 (W): -0.610 0.466 0.071 0.848 0.536 ----- RESID 125 (K): -0.738 0.031 -0.933 -0.104 0.491 ----- RESID 126 (S): -2.451 -0.118 0.824 0.091 1.276 ----- RESID 127 (Q): 0.192 -0.445 0.474 -0.423 -1.083 ----- RESID 128 (Q): 3.201 -0.111 -1.849 0.138 0.085 ----- RESID 129 (L): 9.661 0.274 -0.064 -2.223 2.068 ----- RESID 130 (D): 2.980 0.062 -0.734 -1.687 1.518 ----- RESID 131 (S): 4.655 -0.069 0.205 -0.082 -0.170 ----- RESID 132 (N): 2.876 -0.045 -0.110 0.588 -1.579 ----- RESID 133 (V): 2.166 0.402 -0.340 -1.377 1.812 ----- RESID 134 (T): 6.512 -0.079 0.430 -1.077 0.893 ----- RESID 135 (M): -0.601 -1.025 -0.899 1.453 -0.399 ----- RESID 136 (P): ----- -0.061 -0.298 -0.509 -1.159 ----- RESID 137 (K): -3.609 0.102 1.324 -0.925 -0.277 ----- RESID 138 (S): -0.674 -0.141 -0.205 2.010 -0.471 ----- RESID 139 (E): -0.339 0.170 -0.758 0.263 -0.375 ----- RESID 140 (D): 0.085 -0.227 -2.558 0.597 -0.922 ----- RESID 141 (E): 4.397 -1.630 -0.243 -0.988 0.143 ----- RESID 142 (E): -1.576 -0.016 0.242 0.362 -0.066 ----- RESID 143 (G): 1.665 ----- 2.157 0.840 ----- ----- RESID 144 (W): 0.687 -0.301 -0.234 1.489 0.613 ----- RESID 145 (K): -0.790 -0.431 -1.086 1.490 -0.045 ----- RESID 146 (K): -0.993 -0.409 1.201 0.417 0.436 ----- RESID 147 (F): 3.141 -0.305 -1.729 1.244 1.037 ----- RESID 148 (C): -4.032 -0.220 -0.537 0.339 -0.172 ----- RESID 149 (L): -7.119 0.242 -0.094 -1.884 0.320 ----- RESID 150 (G): 3.677 ----- 0.573 0.273 ----- ----- RESID 151 (E): 0.293 ----- ----- ----- ----- ----- RESID 152 (K): ----- -0.063 0.450 0.012 0.258 ----- RESID 153 (L): 4.669 0.042 0.162 -0.580 0.537 ----- RESID 154 (C): -1.768 0.207 -2.165 -0.712 0.567 ----- RESID 155 (A): 1.927 0.132 1.354 -0.441 1.958 ----- RESID 156 (D): 4.100 -0.120 -0.333 0.066 -2.660 ----- RESID 157 (G): 0.820 ----- -0.877 -0.350 ----- ----- RESID 158 (A): 5.037 0.461 1.058 -1.055 0.552 ----- RESID 159 (V): -0.011 0.335 1.019 -1.958 3.024 ----- RESID 160 (G): -1.933 ----- -0.679 -1.781 ----- ----- RESID 161 (P): ----- -0.032 1.226 -0.147 2.060 ----- RESID 162 (A): 3.912 -0.144 0.762 0.021 -1.133 ----- RESID 163 (T): -1.259 0.039 -0.748 -0.565 -1.061 ----- RESID 164 (N): -0.097 0.311 1.094 -1.213 1.159 ----- RESID 165 (E): 2.944 -0.245 0.533 1.028 1.000 ----- RESID 166 (S): 0.127 -0.145 -1.443 0.564 -0.392 ----- RESID 167 (P): ----- 0.164 -0.553 -1.016 0.001 ----- RESID 168 (G): 6.010 ----- 0.016 0.352 ----- ----- RESID 169 (I): 0.786 0.290 0.791 -1.464 0.058 ----- RESID 170 (D): 1.529 -0.037 -0.377 0.256 -0.137 ----- RESID 171 (Y): -1.299 0.060 -0.470 -1.476 -0.176 ----- RESID 172 (V): 0.632 0.045 ----- -0.189 0.595 ----- RESID 173 (Q): 1.504 -0.166 ----- 1.566 1.724 ----- RESID 174 (I): -3.569 0.201 -0.643 0.497 -0.094 ----- RESID 175 (G): 2.517 ----- -1.153 -1.201 ----- ----- RESID 176 (F): 0.843 -0.757 2.853 ----- -0.709 ----- RESID 178 (P): ----- ----- -1.641 -1.690 -6.246 ----- RESID 179 (L): 2.500 -0.650 0.348 0.331 -4.345 ----- RESID 180 (L): 8.839 -0.129 ----- 0.995 -1.175 ----- RESID 181 (S): ----- ----- -1.499 0.490 -0.834 ----- RESID 182 (I): -1.707 0.316 0.040 0.144 1.458 ----- RESID 183 (V): -7.801 0.527 1.709 -0.571 0.815 ----- RESID 184 (S): 2.826 -0.056 -1.380 1.655 0.182 ----- RESID 185 (R): -5.124 -0.126 -0.399 -0.004 0.517 ----- RESID 186 (M): 0.446 -0.022 0.168 -0.704 1.250 ----- RESID 187 (N): 3.988 -0.146 -1.516 -1.148 -2.492 ----- RESID 188 (Q): -4.411 -0.189 1.332 -0.023 0.054 ----- RESID 189 (A): 1.456 -0.115 0.233 0.022 -0.017 ----- RESID 190 (T): 5.181 -0.319 -0.352 2.426 -0.478 ----- RESID 191 (V): 1.760 -1.072 -0.459 3.357 -0.693 ----- RESID 192 (T): -5.691 -0.536 -1.305 0.151 -0.595 ----- RESID 193 (S): 0.800 -0.520 -3.206 0.706 5.468 ----- RESID 194 (V): -1.680 -0.866 0.937 1.351 -0.717 ----- RESID 195 (L): 0.201 -0.153 0.862 1.244 -0.254 ----- RESID 196 (E): 3.340 0.446 -0.144 0.571 -0.781 ----- RESID 197 (Y): -1.005 0.473 2.370 -2.671 -1.799 ----- RESID 198 (L): -0.519 0.687 0.945 -0.197 -0.035 ----- RESID 199 (S): 1.875 0.336 1.955 2.006 -0.066 ----- RESID 200 (N): 3.565 0.504 2.438 0.229 -1.247 ----- RESID 201 (W): 4.445 0.067 0.226 1.645 0.084 ----- RESID 202 (F): 3.278 0.585 0.307 -5.173 -2.579 ----- RESID 203 (G): -1.267 ----- -0.705 0.687 ----- ----- RESID 204 (E): -2.782 0.096 0.646 -0.918 1.270 ----- RESID 205 (R): 1.437 0.030 0.371 -1.043 -0.485 ----- RESID 206 (D): -0.907 0.001 0.036 0.231 -0.839 ----- RESID 207 (F): 7.365 -0.035 0.434 1.820 4.411 ----- RESID 208 (T): 0.696 1.127 -0.668 -4.881 0.570 ----- RESID 209 (P): ----- -0.175 -0.646 0.510 0.029 ----- RESID 210 (E): -3.542 -0.318 0.773 2.239 -0.637 ----- RESID 211 (L): -2.190 -0.339 -0.362 0.221 0.037 ----- RESID 212 (G): 0.121 ----- -0.993 1.710 ----- ----- RESID 213 (R): -4.128 -1.362 0.963 0.656 -0.780 ----- RESID 214 (W): -2.088 -0.538 0.154 1.901 0.295 ----- RESID 215 (L): -3.083 0.144 -0.093 0.469 0.314 ----- RESID 216 (Y): 0.730 -0.274 -1.270 0.666 3.008 ----- RESID 217 (A): -2.125 0.012 -0.142 0.834 2.756 ----- RESID 218 (L): -2.972 0.298 1.071 0.652 -0.781 ----- RESID 219 (L): -0.477 0.018 0.416 0.394 0.037 ----- RESID 220 (A): -1.721 -0.398 -1.038 0.065 -0.739 ----- RESID 221 (C): -2.945 -0.160 1.172 1.830 0.575 ----- RESID 222 (L): 0.709 -0.021 1.334 0.480 0.150 ----- RESID 223 (E): 3.010 -0.338 -0.559 1.617 -1.466 ----- RESID 224 (K): 0.840 0.337 1.113 -2.348 2.703 ----- RESID 225 (P): ----- 0.103 -0.713 -0.881 2.281 ----- RESID 226 (L): -0.714 -0.082 1.395 1.285 1.505 ----- RESID 227 (L): -0.068 0.145 -0.230 -0.123 -1.580 ----- RESID 228 (P): ----- 0.162 1.080 0.393 0.408 ----- RESID 229 (E): 0.093 -0.036 0.302 0.435 0.297 ----- RESID 230 (A): -2.681 0.055 -1.207 -0.315 1.023 ----- RESID 231 (H): 1.236 -0.349 -1.301 0.327 0.832 ----- RESID 232 (S): -4.304 -0.117 1.096 -0.381 -0.434 ----- RESID 233 (L): 0.526 0.108 1.484 -0.042 0.711 ----- RESID 234 (I): -1.918 0.554 -0.005 1.286 -0.128 ----- RESID 235 (R): 2.156 -0.102 -0.489 0.528 ----- ----- RESID 236 (Q): 2.166 -0.048 -0.053 -0.044 -0.251 ----- RESID 237 (L): 4.953 0.082 -0.220 0.550 1.351 ----- RESID 238 (A): -1.046 -0.084 -0.384 1.095 0.080 ----- RESID 239 (R): 1.077 -0.048 0.536 1.284 -0.147 ----- RESID 240 (R): 3.066 ----- 0.307 -1.593 ----- ----- RESID 241 (C): -1.448 0.132 0.319 2.358 0.434 ----- RESID 242 (S): -0.123 -0.165 ----- 0.399 -0.007 ----- RESID 243 (E): 0.812 0.003 0.628 0.268 0.472 ----- RESID 244 (V): -0.904 0.240 0.464 -0.435 0.993 ----- RESID 245 (R): 1.553 -0.255 -1.130 0.046 0.882 ----- RESID 246 (L): -0.280 0.093 0.377 0.197 0.315 ----- RESID 247 (L): 0.307 0.167 0.222 -0.373 -0.208 ----- RESID 248 (V): -1.845 0.209 0.234 -1.111 -0.186 ----- RESID 249 (D): 0.187 -0.054 0.237 -0.145 0.552 ----- RESID 250 (S): -1.276 0.024 -0.205 0.340 -0.128 ----- RESID 251 (K): -1.451 -0.104 -0.617 -1.161 -0.326 ----- RESID 252 (D): 0.163 0.031 -1.204 -0.613 0.775 ----- RESID 253 (D): 4.115 0.260 ----- -1.404 2.451 ----- RESID 254 (E): 9.566 ----- ----- 1.581 -0.578 ----- RESID 255 (R): -0.762 -0.256 -0.382 0.521 ----- ----- RESID 256 (V): -5.120 -0.373 ----- 0.864 0.061 ----- RESID 257 (P): ----- -0.522 -0.833 -0.450 1.054 ----- RESID 258 (A): -3.403 -0.208 -1.297 0.147 2.755 ----- RESID 259 (L): -1.145 -0.096 -0.294 0.079 -0.526 ----- RESID 260 (N): -1.539 -0.194 1.112 -0.555 -1.170 ----- RESID 261 (L): 2.168 -0.038 -1.999 -2.755 -0.754 ----- RESID 262 (L): 0.626 -0.094 0.819 1.564 0.167 ----- RESID 263 (I): -0.929 -0.334 0.374 4.040 2.902 ----- RESID 264 (C): 2.505 0.391 -0.837 -2.052 -1.563 ----- RESID 265 (L): -2.777 0.068 1.647 0.218 -1.241 ----- RESID 266 (V): -0.593 0.104 ----- 0.925 0.733 ----- RESID 267 (S): -1.956 -0.287 -0.528 -0.705 0.932 ----- RESID 268 (R): -2.789 0.378 -1.148 -2.076 0.522 ----- RESID 269 (Y): -1.013 0.221 -0.887 0.688 0.371 ----- RESID 270 (F): -1.880 -0.042 -0.100 -0.721 -1.117 ----- RESID 271 (D): -4.691 0.083 -0.128 0.714 -0.383 ----- RESID 272 (Q): -1.406 0.554 -0.392 -4.452 -1.905 ----- RESID 273 (R): -3.788 -0.399 1.033 1.309 0.404 ----- RESID 274 (D): -1.686 -0.066 -0.474 -2.046 -1.612 ----- RESID 275 (L): 0.863 -0.082 0.184 0.018 -2.284 ----- RESID 276 (A): -2.483 0.140 0.875 -0.939 1.621 ----- RESID 277 (D): -5.599 0.144 -1.335 -0.868 -0.146 ----- RESID 278 (E): 4.957 0.235 -1.426 -1.947 0.209 ----- RESID 279 (P): ----- -0.021 0.015 -1.130 -0.093 ----- RESID 280 (S): 7.189 -0.119 0.746 0.189 0.021 ----- RESID 281 (L): 4.098 0.483 0.857 -0.708 2.734 ----- RESID 282 (E): 8.810 0.397 -1.072 -0.808 2.924 ----- DATA CS_STAT_INFO N RMS: 3.029 ppm Count: 173 Average Difference: -0.363 +/- 3.016 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 181 Average Difference: 0.021 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.993 ppm Count: 177 Average Difference: -0.012 +/- 0.995 ppm DATA CS_STAT_INFO CA RMS: 1.302 ppm Count: 184 Average Difference: -0.000 +/- 1.305 ppm DATA CS_STAT_INFO CB RMS: 1.363 ppm Count: 174 Average Difference: -0.163 +/- 1.358 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 96 (Y): HA 4.500 4.500 4.986 -0.486 RESID 96 (Y): C 175.185 175.185 175.098 0.087 RESID 96 (Y): CA 57.577 57.577 58.132 -0.555 RESID 96 (Y): CB 38.975 38.975 40.762 -1.787 RESID 97 (S): N 117.165 117.165 120.498 -3.333 RESID 97 (S): HA 4.445 4.445 4.354 0.091 RESID 97 (S): C 172.747 172.747 173.047 -0.300 RESID 97 (S): CA 56.428 56.428 58.472 -2.044 RESID 97 (S): CB 63.554 63.554 62.624 0.930 RESID 98 (P): HA 4.608 4.608 4.579 0.029 RESID 98 (P): C 177.281 177.281 176.216 1.065 RESID 98 (P): CA 62.243 62.243 62.862 -0.619 RESID 98 (P): CB 32.637 32.637 30.298 2.339 RESID 99 (T): N 113.440 113.440 115.297 -1.857 RESID 99 (T): HA 4.243 4.243 4.133 0.110 RESID 99 (T): C 175.850 175.850 175.341 0.509 RESID 99 (T): CA 61.853 61.853 61.150 0.703 RESID 99 (T): CB 70.651 70.651 67.992 2.659 RESID 100 (L): N 122.812 122.812 123.873 -1.061 RESID 100 (L): HA 4.096 4.096 4.134 -0.038 RESID 100 (L): C 179.152 179.152 177.991 1.161 RESID 100 (L): CA 58.127 58.127 57.781 0.346 RESID 100 (L): CB 41.270 41.270 42.063 -0.793 RESID 101 (Q): N 117.908 117.908 117.673 0.235 RESID 101 (Q): HA 4.126 4.126 4.014 0.112 RESID 101 (Q): C 178.219 178.219 178.792 -0.573 RESID 101 (Q): CA 59.803 59.803 58.530 1.273 RESID 101 (Q): CB 28.137 28.137 27.611 0.526 RESID 102 (W): N 121.784 121.784 121.108 0.676 RESID 102 (W): HA 4.155 4.155 4.437 -0.282 RESID 102 (W): C 178.685 178.685 178.380 0.305 RESID 102 (W): CA 62.579 62.579 60.665 1.914 RESID 102 (W): CB 29.029 29.029 29.073 -0.044 RESID 103 (Q): N 117.024 117.024 117.021 0.003 RESID 103 (Q): HA 3.980 3.980 4.023 -0.043 RESID 103 (Q): C 178.050 178.050 179.147 -1.097 RESID 103 (Q): CA 60.048 60.048 58.925 1.123 RESID 103 (Q): CB 27.808 27.808 28.675 -0.867 RESID 104 (Q): N 117.440 117.440 118.790 -1.350 RESID 104 (Q): HA 3.918 3.918 3.974 -0.056 RESID 104 (Q): C 179.675 179.675 178.060 1.615 RESID 104 (Q): CA 59.003 59.003 58.851 0.152 RESID 104 (Q): CB 28.017 28.017 28.073 -0.056 RESID 105 (Q): N 120.643 120.643 118.263 2.380 RESID 105 (Q): HA 4.048 4.048 3.830 0.218 RESID 105 (Q): C 178.973 178.973 178.070 0.903 RESID 105 (Q): CA 58.756 58.756 58.662 0.094 RESID 105 (Q): CB 27.881 27.881 27.610 0.272 RESID 106 (Q): N 117.528 117.528 120.173 -2.645 RESID 106 (Q): HA 3.899 3.899 4.022 -0.123 RESID 106 (Q): C 180.383 180.383 178.723 1.660 RESID 106 (Q): CA 57.248 57.248 58.378 -1.130 RESID 106 (Q): CB 25.974 25.974 28.214 -2.240 RESID 107 (V): N 122.091 122.091 121.109 0.982 RESID 107 (V): HA 3.510 3.510 3.724 -0.214 RESID 107 (V): C 177.335 177.335 177.578 -0.243 RESID 107 (V): CA 67.461 67.461 65.227 2.234 RESID 107 (V): CB 31.668 31.668 31.601 0.067 RESID 108 (A): N 123.158 123.158 121.329 1.829 RESID 108 (A): HA 4.214 4.214 3.884 0.330 RESID 108 (A): C 181.095 181.095 179.338 1.757 RESID 108 (A): CA 55.399 55.399 55.475 -0.076 RESID 108 (A): CB 17.894 17.894 18.225 -0.331 RESID 109 (Q): N 117.356 117.356 117.201 0.155 RESID 109 (Q): HA 4.130 4.130 4.058 0.072 RESID 109 (Q): C 178.527 178.527 178.074 0.453 RESID 109 (Q): CA 58.554 58.554 58.167 0.387 RESID 109 (Q): CB 28.292 28.292 28.391 -0.099 RESID 110 (F): N 121.228 121.228 122.223 -0.995 RESID 110 (F): HA 4.414 4.414 4.117 0.297 RESID 110 (F): C 177.032 177.032 177.368 -0.336 RESID 110 (F): CA 60.296 60.296 61.072 -0.776 RESID 110 (F): CB 39.876 39.876 39.103 0.773 RESID 111 (S): N 113.322 113.322 113.492 -0.170 RESID 111 (S): HA 3.831 3.831 4.305 -0.474 RESID 111 (S): C 177.382 177.382 177.179 0.203 RESID 111 (S): CA 62.141 62.141 61.649 0.492 RESID 111 (S): CB 62.815 62.815 63.003 -0.188 RESID 112 (T): N 118.330 118.330 119.564 -1.234 RESID 112 (T): HA 3.919 3.919 4.077 -0.158 RESID 112 (T): C 176.028 176.028 176.395 -0.367 RESID 112 (T): CA 66.668 66.668 65.920 0.748 RESID 112 (T): CB 68.590 68.590 68.715 -0.125 RESID 113 (V): N 124.537 124.537 119.639 4.898 RESID 113 (V): HA 3.634 3.634 3.463 0.171 RESID 113 (V): C 178.449 178.449 177.438 1.011 RESID 113 (V): CA 67.193 67.193 66.364 0.829 RESID 113 (V): CB 31.856 31.856 30.837 1.018 RESID 114 (R): N 118.481 118.481 117.862 0.619 RESID 114 (R): HA 3.533 3.533 3.844 -0.311 RESID 114 (R): C 179.350 179.350 178.935 0.415 RESID 114 (R): CA 60.002 60.002 59.764 0.238 RESID 114 (R): CB 30.391 30.391 29.878 0.513 RESID 115 (Q): N 119.179 119.179 117.666 1.513 RESID 115 (Q): HA 4.089 4.089 4.012 0.077 RESID 115 (Q): C 178.700 178.700 178.203 0.497 RESID 115 (Q): CA 58.828 58.828 58.179 0.649 RESID 115 (Q): CB 28.230 28.230 28.336 -0.106 RESID 116 (N): N 120.054 120.054 118.870 1.184 RESID 116 (N): HA 4.334 4.334 4.311 0.023 RESID 116 (N): C 178.100 178.100 177.460 0.640 RESID 116 (N): CA 56.052 56.052 55.901 0.150 RESID 116 (N): CB 37.526 37.526 38.391 -0.865 RESID 117 (V): N 122.251 122.251 117.893 4.358 RESID 117 (V): HA 3.699 3.699 3.798 -0.099 RESID 117 (V): C 178.103 178.103 177.337 0.766 RESID 117 (V): CA 66.907 66.907 65.971 0.936 RESID 117 (V): CB 31.575 31.575 31.835 -0.260 RESID 118 (N): N 116.050 116.050 117.316 -1.266 RESID 118 (N): HA 4.434 4.434 4.510 -0.076 RESID 118 (N): C 178.086 178.086 176.952 1.134 RESID 118 (N): CA 56.501 56.501 55.962 0.539 RESID 118 (N): CB 38.954 38.954 38.443 0.511 RESID 119 (K): N 119.425 119.425 119.336 0.089 RESID 119 (K): HA 4.043 4.043 4.016 0.027 RESID 119 (K): C 178.586 178.586 178.571 0.015 RESID 119 (K): CA 59.138 59.138 59.299 -0.161 RESID 119 (K): CB 32.884 32.884 32.243 0.641 RESID 120 (H): N 114.200 114.200 116.966 -2.766 RESID 120 (H): HA 5.122 5.122 4.818 0.304 RESID 120 (H): C 175.955 175.955 177.706 -1.751 RESID 120 (H): CA 56.461 56.461 57.605 -1.144 RESID 120 (H): CB 31.124 31.124 29.355 1.769 RESID 121 (R): N 122.648 122.648 121.543 1.105 RESID 121 (R): HA 4.262 4.262 4.108 0.154 RESID 121 (R): C 177.934 177.934 178.239 -0.305 RESID 121 (R): CA 61.263 61.263 60.332 0.931 RESID 121 (R): CB 30.398 30.398 30.123 0.275 RESID 122 (S): N 112.283 112.283 112.994 -0.711 RESID 122 (S): HA 4.101 4.101 4.237 -0.136 RESID 122 (S): C 176.528 176.528 176.280 0.248 RESID 122 (S): CA 61.974 61.974 61.894 0.080 RESID 122 (S): CB 62.389 62.389 62.920 -0.531 RESID 123 (H): N 121.322 121.322 121.183 0.139 RESID 123 (H): HA 4.086 4.086 4.249 -0.163 RESID 123 (H): C 177.890 177.890 177.215 0.675 RESID 123 (H): CA 59.262 59.262 59.114 0.148 RESID 123 (H): CB 29.235 29.235 29.706 -0.471 RESID 124 (W): N 120.217 120.217 120.450 -0.233 RESID 124 (W): HA 4.188 4.188 3.717 0.471 RESID 124 (W): C 178.275 178.275 177.832 0.443 RESID 124 (W): CA 60.368 60.368 59.734 0.634 RESID 124 (W): CB 29.688 29.688 29.046 0.642 RESID 125 (K): N 117.737 117.737 116.779 0.958 RESID 125 (K): HA 4.085 4.085 3.992 0.093 RESID 125 (K): C 176.317 176.317 177.221 -0.904 RESID 125 (K): CA 58.549 58.549 58.611 -0.062 RESID 125 (K): CB 32.244 32.244 31.884 0.360 RESID 126 (S): N 111.437 111.437 112.898 -1.461 RESID 126 (S): HA 4.404 4.404 4.492 -0.088 RESID 126 (S): C 174.663 174.663 174.482 0.181 RESID 126 (S): CA 58.816 58.816 58.573 0.243 RESID 126 (S): CB 64.064 64.064 63.049 1.015 RESID 127 (Q): N 121.065 121.065 119.239 1.826 RESID 127 (Q): HA 4.143 4.143 4.714 -0.571 RESID 127 (Q): C 175.675 175.675 174.363 1.312 RESID 127 (Q): CA 54.598 54.598 54.163 0.435 RESID 127 (Q): CB 29.016 29.016 31.346 -2.329 RESID 128 (Q): N 122.790 122.790 118.424 4.366 RESID 128 (Q): HA 4.168 4.168 4.645 -0.477 RESID 128 (Q): C 176.252 176.252 176.326 -0.074 RESID 128 (Q): CA 56.279 56.279 54.342 1.937 RESID 128 (Q): CB 29.123 29.123 31.317 -2.194 RESID 129 (L): N 125.901 125.901 119.715 6.186 RESID 129 (L): HA 4.393 4.393 3.676 0.717 RESID 129 (L): C 177.327 177.327 178.097 -0.770 RESID 129 (L): CA 54.367 54.367 58.424 -4.057 RESID 129 (L): CB 43.272 43.272 40.555 2.717 RESID 130 (D): N 123.337 123.337 119.773 3.564 RESID 130 (D): HA 4.527 4.527 4.267 0.260 RESID 130 (D): C 177.425 177.425 178.240 -0.815 RESID 130 (D): CA 55.088 55.088 57.075 -1.987 RESID 130 (D): CB 41.968 41.968 40.289 1.679 RESID 131 (S): N 117.891 117.891 112.733 5.158 RESID 131 (S): HA 4.202 4.202 3.951 0.251 RESID 131 (S): C 174.632 174.632 174.650 -0.018 RESID 131 (S): CA 60.465 60.465 61.578 -1.113 RESID 131 (S): CB 63.170 63.170 63.451 -0.281 RESID 132 (N): N 118.046 118.046 113.119 4.927 RESID 132 (N): HA 4.672 4.672 4.772 -0.100 RESID 132 (N): C 174.753 174.753 174.905 -0.152 RESID 132 (N): CA 53.673 53.673 52.849 0.824 RESID 132 (N): CB 38.334 38.334 41.413 -3.079 RESID 133 (V): N 121.404 121.404 118.593 2.811 RESID 133 (V): HA 3.787 3.787 3.417 0.370 RESID 133 (V): C 174.893 174.893 173.733 1.160 RESID 133 (V): CA 62.549 62.549 63.969 -1.420 RESID 133 (V): CB 31.879 31.879 31.005 0.875 RESID 134 (T): N 123.751 123.751 117.453 6.298 RESID 134 (T): HA 4.231 4.231 4.496 -0.265 RESID 134 (T): C 173.798 173.798 173.502 0.296 RESID 134 (T): CA 60.795 60.795 61.526 -0.731 RESID 134 (T): CB 69.548 69.548 69.642 -0.094 RESID 135 (M): N 126.730 126.730 120.972 5.758 RESID 135 (M): HA 3.330 3.330 4.306 -0.976 RESID 135 (M): C 172.995 172.995 172.876 0.119 RESID 135 (M): CA 53.714 53.714 50.508 3.206 RESID 135 (M): CB 32.175 32.175 32.362 -0.187 RESID 136 (P): HA 4.071 4.071 3.720 0.351 RESID 136 (P): C 175.496 175.496 175.925 -0.429 RESID 136 (P): CA 61.536 61.536 62.869 -1.333 RESID 136 (P): CB 30.477 30.477 30.971 -0.494 RESID 137 (K): N 120.647 120.647 123.902 -3.255 RESID 137 (K): HA 4.252 4.252 3.611 0.641 RESID 137 (K): C 179.964 179.964 178.122 1.842 RESID 137 (K): CA 56.651 56.651 56.476 0.175 RESID 137 (K): CB 32.293 32.293 32.659 -0.366 RESID 138 (S): N 118.929 118.929 115.269 3.660 RESID 138 (S): HA 4.170 4.170 4.419 -0.249 RESID 138 (S): C 175.171 175.171 176.061 -0.890 RESID 138 (S): CA 63.324 63.324 60.933 2.391 RESID 138 (S): CB 62.860 62.860 62.788 0.072 RESID 139 (E): N 117.137 117.137 118.079 -0.942 RESID 139 (E): HA 4.372 4.372 4.227 0.145 RESID 139 (E): C 175.738 175.738 176.204 -0.466 RESID 139 (E): CA 57.543 57.543 57.584 -0.041 RESID 139 (E): CB 28.801 28.801 29.318 -0.517 RESID 140 (D): N 121.275 121.275 120.597 0.678 RESID 140 (D): HA 4.626 4.626 4.940 -0.314 RESID 140 (D): C 173.775 173.775 175.533 -1.758 RESID 140 (D): CA 52.445 52.445 53.631 -1.186 RESID 140 (D): CB 39.864 39.864 40.938 -1.074 RESID 141 (E): N 127.790 127.790 121.198 6.592 RESID 141 (E): HA 2.317 2.317 4.152 -1.835 RESID 141 (E): C 177.695 177.695 178.089 -0.394 RESID 141 (E): CA 59.241 59.241 60.220 -0.979 RESID 141 (E): CB 29.779 29.779 29.762 0.017 RESID 142 (E): N 116.405 116.405 119.303 -2.898 RESID 142 (E): HA 3.921 3.921 3.931 -0.010 RESID 142 (E): C 179.454 179.454 178.977 0.477 RESID 142 (E): CA 58.891 58.891 58.830 0.061 RESID 142 (E): CB 29.018 29.018 28.988 0.030 RESID 143 (G): N 108.715 108.715 107.050 1.665 RESID 143 (G): C 177.624 177.624 175.819 1.805 RESID 143 (G): CA 47.291 47.291 46.239 1.052 RESID 144 (W): N 123.257 123.257 123.940 -0.683 RESID 144 (W): HA 4.178 4.178 4.386 -0.208 RESID 144 (W): C 178.411 178.411 178.663 -0.252 RESID 144 (W): CA 61.970 61.970 60.081 1.889 RESID 144 (W): CB 30.110 30.110 29.403 0.707 RESID 145 (K): N 119.430 119.430 118.453 0.977 RESID 145 (K): HA 3.467 3.467 3.815 -0.348 RESID 145 (K): C 177.648 177.648 178.735 -1.087 RESID 145 (K): CA 61.396 61.396 60.001 1.395 RESID 145 (K): CB 32.320 32.320 31.571 0.749 RESID 146 (K): N 116.685 116.685 118.937 -2.252 RESID 146 (K): HA 3.753 3.753 3.966 -0.213 RESID 146 (K): C 179.491 179.491 178.082 1.409 RESID 146 (K): CA 59.467 59.467 58.783 0.684 RESID 146 (K): CB 32.554 32.554 32.097 0.457 RESID 147 (F): N 122.791 122.791 120.609 2.182 RESID 147 (F): HA 4.148 4.148 4.143 0.005 RESID 147 (F): C 175.416 175.416 176.852 -1.436 RESID 147 (F): CA 61.782 61.782 61.406 0.376 RESID 147 (F): CB 40.396 40.396 39.467 0.929 RESID 148 (C): N 113.276 113.276 116.562 -3.286 RESID 148 (C): HA 4.021 4.021 4.135 -0.114 RESID 148 (C): C 175.146 175.146 175.716 -0.570 RESID 148 (C): CA 62.265 62.265 61.781 0.484 RESID 148 (C): CB 27.880 27.880 28.576 -0.696 RESID 149 (L): N 112.756 112.756 119.626 -6.870 RESID 149 (L): HA 4.218 4.218 4.369 -0.151 RESID 149 (L): C 177.534 177.534 177.372 0.162 RESID 149 (L): CA 54.252 54.252 53.602 0.650 RESID 149 (L): CB 41.974 41.974 40.773 1.201 RESID 150 (G): N 107.092 107.092 109.074 -1.982 RESID 150 (G): C 173.375 173.375 174.635 -1.260 RESID 150 (G): CA 44.666 44.666 46.663 -1.997 RESID 151 (E): N 118.364 118.364 119.211 -0.847 RESID 152 (K): HA 4.106 4.106 4.008 0.098 RESID 152 (K): C 178.231 178.231 178.487 -0.256 RESID 152 (K): CA 58.885 58.885 59.250 -0.365 RESID 152 (K): CB 32.213 32.213 31.319 0.894 RESID 153 (L): N 119.657 119.657 114.113 5.544 RESID 153 (L): HA 4.385 4.385 4.118 0.267 RESID 153 (L): C 178.463 178.463 177.734 0.729 RESID 153 (L): CA 56.188 56.188 57.110 -0.922 RESID 153 (L): CB 42.157 42.157 41.417 0.740 RESID 154 (C): N 116.158 116.158 116.054 0.104 RESID 154 (C): HA 4.548 4.548 4.489 0.059 RESID 154 (C): C 174.526 174.526 176.134 -1.608 RESID 154 (C): CA 60.472 60.472 58.374 2.098 RESID 154 (C): CB 27.945 27.945 28.826 -0.881 RESID 155 (A): N 124.147 124.147 122.944 1.203 RESID 155 (A): HA 4.380 4.380 4.265 0.115 RESID 155 (A): C 177.391 177.391 176.495 0.896 RESID 155 (A): CA 52.727 52.727 53.599 -0.872 RESID 155 (A): CB 19.354 19.354 18.631 0.723 RESID 156 (D): N 119.603 119.603 116.320 3.283 RESID 156 (D): HA 4.608 4.608 4.592 0.016 RESID 156 (D): C 176.796 176.796 177.570 -0.774 RESID 156 (D): CA 54.630 54.630 54.297 0.333 RESID 156 (D): CB 41.169 41.169 41.081 0.088 RESID 157 (G): N 109.205 109.205 111.877 -2.672 RESID 157 (G): C 173.865 173.865 173.719 0.146 RESID 157 (G): CA 45.414 45.414 45.845 -0.431 RESID 158 (A): N 123.588 123.588 122.576 1.012 RESID 158 (A): HA 4.371 4.371 4.381 -0.010 RESID 158 (A): C 177.642 177.642 177.191 0.451 RESID 158 (A): CA 52.464 52.464 52.308 0.156 RESID 158 (A): CB 19.364 19.364 19.286 0.078 RESID 159 (V): N 118.925 118.925 119.419 -0.494 RESID 159 (V): HA 4.172 4.172 3.794 0.378 RESID 159 (V): C 176.331 176.331 177.059 -0.728 RESID 159 (V): CA 62.091 62.091 64.617 -2.526 RESID 159 (V): CB 32.935 32.935 32.002 0.933 RESID 160 (G): N 112.655 112.655 104.129 8.526 RESID 160 (G): C 171.620 171.620 172.539 -0.919 RESID 160 (G): CA 44.473 44.473 44.401 0.072 RESID 161 (P): HA 4.422 4.422 4.153 0.269 RESID 161 (P): C 176.808 176.808 177.322 -0.514 RESID 161 (P): CA 63.101 63.101 63.972 -0.871 RESID 161 (P): CB 32.203 32.203 32.023 0.180 RESID 162 (A): N 124.348 124.348 119.627 4.721 RESID 162 (A): HA 4.380 4.380 4.303 0.077 RESID 162 (A): C 178.026 178.026 177.017 1.009 RESID 162 (A): CA 52.450 52.450 52.976 -0.526 RESID 162 (A): CB 19.240 19.240 17.120 2.120 RESID 163 (T): N 113.128 113.128 113.703 -0.575 RESID 163 (T): HA 4.328 4.328 4.303 0.025 RESID 163 (T): C 174.355 174.355 175.725 -1.370 RESID 163 (T): CA 61.670 61.670 62.835 -1.165 RESID 163 (T): CB 69.971 69.971 69.436 0.535 RESID 164 (N): N 120.319 120.319 119.810 0.509 RESID 164 (N): HA 4.697 4.697 4.607 0.090 RESID 164 (N): C 174.988 174.988 175.368 -0.380 RESID 164 (N): CA 53.427 53.427 53.749 -0.322 RESID 164 (N): CB 38.927 38.927 38.986 -0.059 RESID 165 (E): N 120.868 120.868 117.093 3.775 RESID 165 (E): HA 4.289 4.289 4.043 0.246 RESID 165 (E): C 176.177 176.177 174.669 1.508 RESID 165 (E): CA 56.577 56.577 56.658 -0.081 RESID 165 (E): CB 30.417 30.417 27.571 2.846 RESID 166 (S): N 117.833 117.833 114.573 3.260 RESID 166 (S): HA 4.740 4.740 4.160 0.580 RESID 166 (S): C 172.694 172.694 174.013 -1.319 RESID 166 (S): CA 56.198 56.198 59.272 -3.074 RESID 166 (S): CB 63.407 63.407 63.173 0.234 RESID 167 (P): HA 4.429 4.429 4.278 0.151 RESID 167 (P): C 177.265 177.265 177.308 -0.043 RESID 167 (P): CA 63.422 63.422 64.457 -1.035 RESID 167 (P): CB 32.082 32.082 32.227 -0.145 RESID 168 (G): N 108.837 108.837 103.947 4.890 RESID 168 (G): C 173.590 173.590 173.775 -0.185 RESID 168 (G): CA 45.059 45.059 45.227 -0.168 RESID 169 (I): N 119.691 119.691 122.836 -3.145 RESID 169 (I): HA 4.001 4.001 4.382 -0.381 RESID 169 (I): C 175.275 175.275 175.415 -0.140 RESID 169 (I): CA 60.878 60.878 60.684 0.194 RESID 169 (I): CB 38.625 38.625 37.852 0.773 RESID 170 (D): N 124.583 124.583 124.896 -0.313 RESID 170 (D): HA 4.552 4.552 4.442 0.110 RESID 170 (D): C 176.515 176.515 176.382 0.133 RESID 170 (D): CA 53.250 53.250 54.727 -1.477 RESID 170 (D): CB 40.985 40.985 41.696 -0.711 RESID 171 (Y): N 122.414 122.414 119.345 3.069 RESID 171 (Y): HA 4.135 4.135 4.246 -0.111 RESID 171 (Y): C 177.214 177.214 177.418 -0.204 RESID 171 (Y): CA 58.577 58.577 60.519 -1.942 RESID 171 (Y): CB 36.911 36.911 38.089 -1.177 RESID 172 (V): N 120.335 120.335 116.627 3.708 RESID 172 (V): HA 3.829 3.829 3.754 0.075 RESID 172 (V): CA 64.861 64.861 65.100 -0.239 RESID 172 (V): CB 31.768 31.768 31.069 0.699 RESID 173 (Q): N 118.304 118.304 116.669 1.635 RESID 173 (Q): HA 4.200 4.200 4.229 -0.029 RESID 173 (Q): CA 57.939 57.939 56.798 1.141 RESID 173 (Q): CB 29.689 29.689 28.024 1.665 RESID 174 (I): N 114.015 114.015 117.891 -3.876 RESID 174 (I): HA 4.394 4.394 4.193 0.201 RESID 174 (I): C 175.688 175.688 176.025 -0.337 RESID 174 (I): CA 61.928 61.928 61.093 0.835 RESID 174 (I): CB 39.316 39.316 39.090 0.227 RESID 175 (G): N 112.321 112.321 108.966 3.355 RESID 175 (G): C 172.615 172.615 173.314 -0.699 RESID 175 (G): CA 44.282 44.282 45.162 -0.880 RESID 176 (F): N 122.188 122.188 121.844 0.344 RESID 176 (F): HA 4.188 4.188 4.882 -0.694 RESID 176 (F): C 176.978 176.978 174.327 2.651 RESID 176 (F): CB 38.848 38.848 39.633 -0.785 RESID 178 (P): C 174.133 174.133 175.706 -1.573 RESID 178 (P): CA 61.575 61.575 63.435 -1.860 RESID 178 (P): CB 25.894 25.894 32.051 -6.157 RESID 179 (L): N 123.609 123.609 121.853 1.756 RESID 179 (L): HA 3.950 3.950 4.698 -0.748 RESID 179 (L): C 178.367 178.367 177.610 0.757 RESID 179 (L): CA 54.063 54.063 53.017 1.046 RESID 179 (L): CB 40.990 40.990 45.927 -4.937 RESID 180 (L): N 128.572 128.572 120.392 8.180 RESID 180 (L): HA 3.828 3.828 3.975 -0.147 RESID 180 (L): CA 58.807 58.807 57.966 0.841 RESID 180 (L): CB 40.276 40.276 41.567 -1.291 RESID 181 (S): C 174.642 174.642 175.780 -1.138 RESID 181 (S): CA 60.987 60.987 60.492 0.495 RESID 181 (S): CB 61.741 61.741 61.820 -0.079 RESID 182 (I): N 119.605 119.605 121.869 -2.264 RESID 182 (I): HA 4.149 4.149 3.681 0.468 RESID 182 (I): C 177.877 177.877 178.267 -0.390 RESID 182 (I): CA 64.361 64.361 64.316 0.045 RESID 182 (I): CB 39.646 39.646 37.978 1.668 RESID 183 (V): N 110.797 110.797 119.765 -8.968 RESID 183 (V): HA 4.243 4.243 3.628 0.615 RESID 183 (V): C 179.893 179.893 177.771 2.122 RESID 183 (V): CA 65.075 65.075 66.351 -1.276 RESID 183 (V): CB 30.986 30.986 30.959 0.027 RESID 184 (S): N 115.563 115.563 112.874 2.689 RESID 184 (S): HA 4.174 4.174 4.253 -0.079 RESID 184 (S): C 173.984 173.984 174.931 -0.947 RESID 184 (S): CA 62.253 62.253 60.775 1.478 RESID 184 (S): CB 63.338 63.338 63.332 0.006 RESID 185 (R): N 116.202 116.202 120.273 -4.071 RESID 185 (R): HA 4.243 4.243 4.246 -0.003 RESID 185 (R): C 176.021 176.021 175.791 0.230 RESID 185 (R): CA 56.203 56.203 56.335 -0.132 RESID 185 (R): CB 31.515 31.515 31.176 0.339 RESID 186 (M): N 119.479 119.479 119.938 -0.459 RESID 186 (M): HA 4.416 4.416 4.299 0.117 RESID 186 (M): C 175.734 175.734 175.771 -0.037 RESID 186 (M): CA 55.830 55.830 55.918 -0.088 RESID 186 (M): CB 34.738 34.738 32.732 2.006 RESID 187 (N): N 123.186 123.186 121.156 2.030 RESID 187 (N): HA 4.750 4.750 4.609 0.141 RESID 187 (N): C 175.022 175.022 176.601 -1.579 RESID 187 (N): CA 51.625 51.625 53.414 -1.789 RESID 187 (N): CB 37.533 37.533 39.633 -2.100 RESID 188 (Q): N 117.929 117.929 122.624 -4.695 RESID 188 (Q): HA 3.893 3.893 4.034 -0.141 RESID 188 (Q): C 178.714 178.714 177.878 0.836 RESID 188 (Q): CA 59.063 59.063 60.074 -1.010 RESID 188 (Q): CB 28.347 28.347 28.753 -0.406 RESID 189 (A): N 123.962 123.962 120.791 3.171 RESID 189 (A): HA 4.044 4.044 4.231 -0.187 RESID 189 (A): C 180.198 180.198 179.516 0.682 RESID 189 (A): CA 55.111 55.111 55.187 -0.076 RESID 189 (A): CB 17.659 17.659 17.836 -0.177 RESID 190 (T): N 117.279 117.279 115.859 1.420 RESID 190 (T): HA 3.710 3.710 3.934 -0.224 RESID 190 (T): C 174.750 174.750 176.733 -1.983 RESID 190 (T): CA 67.393 67.393 65.780 1.613 RESID 190 (T): CB 68.105 68.105 68.441 -0.336 RESID 191 (V): N 122.239 122.239 121.061 1.178 RESID 191 (V): HA 3.186 3.186 3.690 -0.504 RESID 191 (V): C 176.882 176.882 177.747 -0.865 RESID 191 (V): CA 67.527 67.527 66.177 1.351 RESID 191 (V): CB 32.123 32.123 31.122 1.001 RESID 192 (T): N 111.894 111.894 115.772 -3.878 RESID 192 (T): HA 3.459 3.459 4.107 -0.648 RESID 192 (T): C 175.666 175.666 177.129 -1.463 RESID 192 (T): CA 67.533 67.533 66.773 0.760 RESID 192 (T): CB 68.248 68.248 68.528 -0.281 RESID 193 (S): N 118.686 118.686 117.569 1.117 RESID 193 (S): HA 3.713 3.713 4.203 -0.490 RESID 193 (S): C 173.226 173.226 176.042 -2.816 RESID 193 (S): CA 62.746 62.746 61.577 1.169 RESID 193 (S): CB 68.162 68.162 62.663 5.499 RESID 194 (V): N 120.000 120.000 120.983 -0.983 RESID 194 (V): HA 2.900 2.900 3.771 -0.871 RESID 194 (V): C 177.845 177.845 176.881 0.964 RESID 194 (V): CA 66.958 66.958 65.396 1.562 RESID 194 (V): CB 30.114 30.114 31.854 -1.740 RESID 195 (L): N 120.329 120.329 119.363 0.966 RESID 195 (L): HA 3.821 3.821 3.988 -0.167 RESID 195 (L): C 178.974 178.974 177.877 1.097 RESID 195 (L): CA 58.551 58.551 57.642 0.909 RESID 195 (L): CB 41.636 41.636 41.856 -0.220 RESID 196 (E): N 122.806 122.806 119.580 3.226 RESID 196 (E): HA 4.399 4.399 3.960 0.439 RESID 196 (E): C 178.134 178.134 178.441 -0.307 RESID 196 (E): CA 59.992 59.992 59.360 0.632 RESID 196 (E): CB 28.155 28.155 29.540 -1.385 RESID 197 (Y): N 120.410 120.410 120.797 -0.387 RESID 197 (Y): HA 4.657 4.657 4.160 0.497 RESID 197 (Y): C 179.872 179.872 177.554 2.318 RESID 197 (Y): CA 57.821 57.821 61.244 -3.423 RESID 197 (Y): CB 36.786 36.786 38.499 -1.713 RESID 198 (L): N 117.434 117.434 119.106 -1.672 RESID 198 (L): HA 4.226 4.226 3.687 0.539 RESID 198 (L): C 179.537 179.537 178.861 0.676 RESID 198 (L): CA 57.633 57.633 57.505 0.128 RESID 198 (L): CB 40.866 40.866 40.582 0.284 RESID 199 (S): N 117.148 117.148 114.306 2.842 RESID 199 (S): HA 4.345 4.345 4.092 0.253 RESID 199 (S): C 177.663 177.663 176.230 1.433 RESID 199 (S): CA 62.939 62.939 61.661 1.278 RESID 199 (S): CB 62.782 62.782 62.843 -0.061 RESID 200 (N): N 122.493 122.493 118.528 3.965 RESID 200 (N): HA 4.533 4.533 4.109 0.424 RESID 200 (N): C 178.804 178.804 175.716 3.088 RESID 200 (N): CA 55.638 55.638 55.141 0.498 RESID 200 (N): CB 36.952 36.952 37.910 -0.958 RESID 201 (W): N 122.614 122.614 118.170 4.444 RESID 201 (W): HA 4.282 4.282 3.884 0.398 RESID 201 (W): C 177.974 177.974 176.644 1.330 RESID 201 (W): CA 61.575 61.575 60.246 1.329 RESID 201 (W): CB 29.515 29.515 29.550 -0.035 RESID 202 (F): N 117.552 117.552 113.336 4.216 RESID 202 (F): HA 4.523 4.523 4.070 0.453 RESID 202 (F): C 176.984 176.984 176.152 0.832 RESID 202 (F): CA 55.453 55.453 59.013 -3.560 RESID 202 (F): CB 34.368 34.368 36.187 -1.819 RESID 203 (G): N 105.565 105.565 104.368 1.197 RESID 203 (G): C 173.537 173.537 175.457 -1.920 RESID 203 (G): CA 46.927 46.927 45.748 1.179 RESID 204 (E): N 114.625 114.625 118.148 -3.523 RESID 204 (E): HA 4.474 4.474 3.879 0.595 RESID 204 (E): C 175.819 175.819 176.534 -0.715 RESID 204 (E): CA 55.343 55.343 58.736 -3.393 RESID 204 (E): CB 31.802 31.802 28.803 2.999 RESID 205 (R): N 120.645 120.645 122.452 -1.807 RESID 205 (R): HA 4.474 4.474 4.136 0.338 RESID 205 (R): C 173.825 173.825 175.735 -1.910 RESID 205 (R): CA 54.214 54.214 55.973 -1.759 RESID 205 (R): CB 32.010 32.010 29.657 2.353 RESID 206 (D): N 116.772 116.772 123.488 -6.716 RESID 206 (D): HA 4.815 4.815 4.412 0.403 RESID 206 (D): C 175.551 175.551 176.695 -1.144 RESID 206 (D): CA 52.886 52.886 52.834 0.052 RESID 206 (D): CB 42.347 42.347 41.783 0.564 RESID 207 (F): N 119.579 119.579 111.509 8.070 RESID 207 (F): HA 4.032 4.032 4.101 -0.069 RESID 207 (F): C 174.703 174.703 174.592 0.111 RESID 207 (F): CA 60.171 60.171 58.612 1.559 RESID 207 (F): CB 40.892 40.892 36.791 4.101 RESID 208 (T): N 116.552 116.552 117.642 -1.090 RESID 208 (T): HA 4.891 4.891 3.718 1.173 RESID 208 (T): C 173.413 173.413 174.349 -0.936 RESID 208 (T): CA 57.953 57.953 63.034 -5.081 RESID 208 (T): CB 70.342 70.342 69.521 0.821 RESID 209 (P): HA 4.251 4.251 4.525 -0.274 RESID 209 (P): C 177.241 177.241 178.256 -1.015 RESID 209 (P): CA 65.267 65.267 65.063 0.204 RESID 209 (P): CB 32.154 32.154 32.089 0.065 RESID 210 (E): N 115.808 115.808 118.750 -2.942 RESID 210 (E): HA 3.852 3.852 4.103 -0.251 RESID 210 (E): C 179.293 179.293 178.693 0.600 RESID 210 (E): CA 61.174 61.174 59.109 2.065 RESID 210 (E): CB 28.343 28.343 28.809 -0.466 RESID 211 (L): N 117.946 117.946 121.351 -3.405 RESID 211 (L): HA 3.848 3.848 4.108 -0.260 RESID 211 (L): C 178.109 178.109 178.646 -0.537 RESID 211 (L): CA 57.588 57.588 57.779 -0.191 RESID 211 (L): CB 41.805 41.805 41.895 -0.090 RESID 212 (G): N 106.403 106.403 105.783 0.620 RESID 212 (G): C 174.564 174.564 175.713 -1.149 RESID 212 (G): CA 48.868 48.868 47.150 1.718 RESID 213 (R): N 118.309 118.309 121.693 -3.384 RESID 213 (R): HA 2.890 2.890 4.360 -1.470 RESID 213 (R): C 179.327 179.327 178.082 1.245 RESID 213 (R): CA 59.772 59.772 59.444 0.328 RESID 213 (R): CB 29.460 29.460 30.431 -0.971 RESID 214 (W): N 118.741 118.741 120.187 -1.446 RESID 214 (W): HA 3.958 3.958 4.240 -0.282 RESID 214 (W): C 178.237 178.237 177.857 0.380 RESID 214 (W): CA 62.810 62.810 60.596 2.214 RESID 214 (W): CB 30.051 30.051 29.538 0.513 RESID 215 (L): N 117.952 117.952 121.455 -3.503 RESID 215 (L): HA 4.011 4.011 3.890 0.121 RESID 215 (L): C 178.146 178.146 178.310 -0.164 RESID 215 (L): CA 58.689 58.689 58.676 0.013 RESID 215 (L): CB 42.080 42.080 42.102 -0.022 RESID 216 (Y): N 117.989 117.989 116.036 1.953 RESID 216 (Y): HA 3.802 3.802 4.130 -0.328 RESID 216 (Y): C 176.129 176.129 176.863 -0.734 RESID 216 (Y): CA 62.616 62.616 59.836 2.780 RESID 216 (Y): CB 40.457 40.457 36.892 3.565 RESID 217 (A): N 119.701 119.701 120.806 -1.105 RESID 217 (A): HA 3.903 3.903 3.670 0.233 RESID 217 (A): C 179.065 179.065 178.795 0.270 RESID 217 (A): CA 55.265 55.265 54.022 1.243 RESID 217 (A): CB 20.303 20.303 17.251 3.052 RESID 218 (L): N 116.571 116.571 118.342 -1.771 RESID 218 (L): HA 4.018 4.018 3.767 0.251 RESID 218 (L): C 179.727 179.727 178.677 1.050 RESID 218 (L): CA 58.455 58.455 57.175 1.280 RESID 218 (L): CB 41.090 41.090 41.863 -0.773 RESID 219 (L): N 117.767 117.767 118.999 -1.232 RESID 219 (L): HA 4.033 4.033 4.084 -0.051 RESID 219 (L): C 179.957 179.957 179.025 0.932 RESID 219 (L): CA 58.289 58.289 57.615 0.674 RESID 219 (L): CB 41.198 41.198 41.200 -0.002 RESID 220 (A): N 120.157 120.157 119.949 0.208 RESID 220 (A): HA 3.634 3.634 4.011 -0.377 RESID 220 (A): C 177.257 177.257 177.253 0.004 RESID 220 (A): CA 54.629 54.629 54.144 0.485 RESID 220 (A): CB 17.526 17.526 18.124 -0.598 RESID 221 (C): N 112.095 112.095 111.204 0.891 RESID 221 (C): HA 4.215 4.215 4.493 -0.278 RESID 221 (C): C 175.443 175.443 174.059 1.384 RESID 221 (C): CA 60.730 60.730 56.795 3.935 RESID 221 (C): CB 29.176 29.176 29.417 -0.241 RESID 222 (L): N 123.837 123.837 124.330 -0.493 RESID 222 (L): HA 4.443 4.443 4.459 -0.016 RESID 222 (L): C 176.700 176.700 175.641 1.059 RESID 222 (L): CA 55.541 55.541 55.116 0.425 RESID 222 (L): CB 43.127 43.127 43.010 0.117 RESID 223 (E): N 127.156 127.156 124.589 2.567 RESID 223 (E): HA 4.287 4.287 4.608 -0.321 RESID 223 (E): C 175.048 175.048 175.507 -0.459 RESID 223 (E): CA 56.599 56.599 54.779 1.820 RESID 223 (E): CB 30.868 30.868 31.239 -0.371 RESID 224 (K): N 119.284 119.284 117.577 1.707 RESID 224 (K): HA 4.442 4.442 4.067 0.375 RESID 224 (K): C 175.151 175.151 174.221 0.930 RESID 224 (K): CA 54.211 54.211 56.620 -2.409 RESID 224 (K): CB 33.633 33.633 30.870 2.763 RESID 225 (P): HA 4.512 4.512 4.380 0.132 RESID 225 (P): C 175.713 175.713 176.408 -0.695 RESID 225 (P): CA 61.820 61.820 62.593 -0.773 RESID 225 (P): CB 34.313 34.313 32.039 2.273 RESID 226 (L): N 122.647 122.647 122.458 0.189 RESID 226 (L): HA 4.365 4.365 4.479 -0.114 RESID 226 (L): C 178.558 178.558 177.141 1.417 RESID 226 (L): CA 55.079 55.079 53.469 1.610 RESID 226 (L): CB 42.583 42.583 40.606 1.977 RESID 227 (L): N 125.533 125.533 125.487 0.046 RESID 227 (L): HA 4.563 4.563 4.341 0.222 RESID 227 (L): C 176.406 176.406 176.758 -0.352 RESID 227 (L): CA 53.812 53.812 54.255 -0.443 RESID 227 (L): CB 40.202 40.202 41.485 -1.283 RESID 228 (P): HA 4.295 4.295 4.147 0.148 RESID 228 (P): C 179.449 179.449 178.544 0.905 RESID 228 (P): CA 66.350 66.350 65.928 0.422 RESID 228 (P): CB 31.957 31.957 31.652 0.305 RESID 229 (E): N 116.897 116.897 117.794 -0.897 RESID 229 (E): HA 4.121 4.121 4.165 -0.044 RESID 229 (E): C 178.771 178.771 178.883 -0.112 RESID 229 (E): CA 59.886 59.886 59.630 0.256 RESID 229 (E): CB 28.516 28.516 28.619 -0.103 RESID 230 (A): N 121.490 121.490 123.142 -1.652 RESID 230 (A): HA 4.063 4.063 4.159 -0.096 RESID 230 (A): C 178.464 178.464 179.915 -1.451 RESID 230 (A): CA 54.786 54.786 55.108 -0.322 RESID 230 (A): CB 19.294 19.294 18.151 1.143 RESID 231 (H): N 118.035 118.035 117.750 0.285 RESID 231 (H): HA 4.003 4.003 4.253 -0.250 RESID 231 (H): C 176.548 176.548 177.781 -1.233 RESID 231 (H): CA 60.035 60.035 59.624 0.411 RESID 231 (H): CB 30.636 30.636 30.210 0.426 RESID 232 (S): N 111.430 111.430 116.099 -4.669 RESID 232 (S): HA 4.055 4.055 4.160 -0.105 RESID 232 (S): C 177.604 177.604 176.617 0.987 RESID 232 (S): CA 61.562 61.562 62.017 -0.455 RESID 232 (S): CB 62.659 62.659 63.353 -0.695 RESID 233 (L): N 121.487 121.487 121.153 0.334 RESID 233 (L): HA 4.124 4.124 4.024 0.100 RESID 233 (L): C 179.954 179.954 178.420 1.534 RESID 233 (L): CA 57.882 57.882 57.813 0.069 RESID 233 (L): CB 42.690 42.690 41.982 0.708 RESID 234 (I): N 113.730 113.730 115.485 -1.755 RESID 234 (I): HA 4.022 4.022 3.475 0.547 RESID 234 (I): C 177.628 177.628 177.505 0.123 RESID 234 (I): CA 65.837 65.837 64.444 1.393 RESID 234 (I): CB 36.769 36.769 36.918 -0.149 RESID 235 (R): N 121.994 121.994 119.662 2.332 RESID 235 (R): HA 3.812 3.812 3.858 -0.046 RESID 235 (R): C 178.236 178.236 178.613 -0.377 RESID 235 (R): CA 60.358 60.358 59.651 0.707 RESID 236 (Q): N 119.391 119.391 117.652 1.739 RESID 236 (Q): HA 4.035 4.035 4.091 -0.056 RESID 236 (Q): C 178.759 178.759 178.692 0.067 RESID 236 (Q): CA 58.802 58.802 58.278 0.524 RESID 236 (Q): CB 28.119 28.119 28.189 -0.070 RESID 237 (L): N 121.178 121.178 117.421 3.757 RESID 237 (L): HA 4.347 4.347 4.129 0.218 RESID 237 (L): C 179.032 179.032 178.841 0.191 RESID 237 (L): CA 58.030 58.030 57.751 0.279 RESID 237 (L): CB 42.065 42.065 40.441 1.624 RESID 238 (A): N 121.754 121.754 121.139 0.615 RESID 238 (A): HA 3.951 3.951 3.966 -0.015 RESID 238 (A): C 179.520 179.520 179.445 0.075 RESID 238 (A): CA 55.894 55.894 55.007 0.887 RESID 238 (A): CB 18.162 18.162 18.514 -0.352 RESID 239 (R): N 118.120 118.120 117.279 0.841 RESID 239 (R): HA 4.010 4.010 4.065 -0.055 RESID 239 (R): C 179.055 179.055 178.868 0.187 RESID 239 (R): CA 59.883 59.883 59.028 0.855 RESID 239 (R): CB 29.546 29.546 30.026 -0.480 RESID 240 (R): N 121.372 121.372 118.679 2.693 RESID 240 (R): C 178.491 178.491 178.314 0.177 RESID 240 (R): CA 57.808 57.808 59.320 -1.512 RESID 241 (C): N 116.184 116.184 115.733 0.451 RESID 241 (C): HA 4.178 4.178 4.236 -0.058 RESID 241 (C): C 176.551 176.551 176.553 -0.002 RESID 241 (C): CA 64.845 64.845 61.710 3.135 RESID 241 (C): CB 27.364 27.364 27.196 0.168 RESID 242 (S): N 114.697 114.697 116.937 -2.240 RESID 242 (S): HA 3.986 3.986 4.068 -0.082 RESID 242 (S): CA 62.000 62.000 61.377 0.624 RESID 242 (S): CB 62.769 62.769 62.790 -0.021 RESID 243 (E): N 122.380 122.380 121.109 1.271 RESID 243 (E): HA 4.023 4.023 4.056 -0.033 RESID 243 (E): C 179.484 179.484 178.659 0.825 RESID 243 (E): CA 59.394 59.394 58.883 0.511 RESID 243 (E): CB 30.009 30.009 29.498 0.511 RESID 244 (V): N 118.336 118.336 119.775 -1.439 RESID 244 (V): HA 3.723 3.723 3.756 -0.033 RESID 244 (V): C 178.304 178.304 177.663 0.641 RESID 244 (V): CA 65.967 65.967 65.471 0.496 RESID 244 (V): CB 31.601 31.601 31.762 -0.161 RESID 245 (R): N 120.212 120.212 119.541 0.671 RESID 245 (R): HA 3.728 3.728 4.029 -0.301 RESID 245 (R): C 177.255 177.255 178.359 -1.104 RESID 245 (R): CA 59.586 59.586 58.803 0.783 RESID 245 (R): CB 30.794 30.794 29.695 1.099 RESID 246 (L): N 116.383 116.383 117.729 -1.346 RESID 246 (L): HA 4.189 4.189 4.110 0.079 RESID 246 (L): C 178.279 178.279 178.303 -0.024 RESID 246 (L): CA 56.764 56.764 56.787 -0.023 RESID 246 (L): CB 42.330 42.330 41.841 0.489 RESID 247 (L): N 117.433 117.433 116.678 0.755 RESID 247 (L): HA 4.339 4.339 4.205 0.134 RESID 247 (L): C 177.930 177.930 177.468 0.462 RESID 247 (L): CA 55.024 55.024 55.484 -0.460 RESID 247 (L): CB 42.254 42.254 42.337 -0.083 RESID 248 (V): N 118.009 118.009 119.054 -1.045 RESID 248 (V): HA 4.007 4.007 3.735 0.272 RESID 248 (V): C 176.093 176.093 176.128 -0.035 RESID 248 (V): CA 62.753 62.753 63.952 -1.199 RESID 248 (V): CB 32.142 32.142 32.335 -0.193 RESID 249 (D): N 123.889 123.889 126.578 -2.689 RESID 249 (D): HA 4.639 4.639 4.569 0.070 RESID 249 (D): C 176.171 176.171 176.290 -0.119 RESID 249 (D): CA 55.031 55.031 55.541 -0.511 RESID 249 (D): CB 42.089 42.089 41.096 0.993 RESID 250 (S): N 113.509 113.509 115.770 -2.261 RESID 250 (S): HA 4.592 4.592 4.540 0.052 RESID 250 (S): C 174.673 174.673 174.474 0.199 RESID 250 (S): CA 57.626 57.626 57.560 0.066 RESID 250 (S): CB 64.536 64.536 64.337 0.199 RESID 251 (K): N 123.089 123.089 125.457 -2.368 RESID 251 (K): HA 4.065 4.065 4.022 0.043 RESID 251 (K): C 175.837 175.837 176.592 -0.755 RESID 251 (K): CA 57.490 57.490 58.379 -0.889 RESID 251 (K): CB 32.100 32.100 32.336 -0.236 RESID 252 (D): N 117.431 117.431 115.708 1.723 RESID 252 (D): HA 4.624 4.624 4.563 0.061 RESID 252 (D): C 175.468 175.468 176.587 -1.119 RESID 252 (D): CA 54.110 54.110 54.372 -0.262 RESID 252 (D): CB 41.098 41.098 40.339 0.759 RESID 253 (D): N 122.247 122.247 120.386 1.861 RESID 253 (D): HA 4.452 4.452 4.188 0.264 RESID 253 (D): CA 55.120 55.120 56.855 -1.735 RESID 253 (D): CB 43.601 43.601 40.621 2.980 RESID 254 (E): N 126.031 126.031 115.911 10.120 RESID 254 (E): CA 58.628 58.628 57.182 1.446 RESID 254 (E): CB 29.695 29.695 28.785 0.910 RESID 255 (R): N 119.113 119.113 118.300 0.813 RESID 255 (R): HA 4.187 4.187 4.339 -0.152 RESID 255 (R): C 177.334 177.334 177.129 0.205 RESID 255 (R): CA 58.540 58.540 57.521 1.019 RESID 256 (V): N 116.595 116.595 121.876 -5.281 RESID 256 (V): HA 3.325 3.325 3.729 -0.404 RESID 256 (V): CA 69.497 69.497 67.439 2.058 RESID 256 (V): CB 29.501 29.501 29.437 0.064 RESID 257 (P): HA 3.578 3.578 4.086 -0.508 RESID 257 (P): C 177.704 177.704 178.254 -0.550 RESID 257 (P): CA 66.171 66.171 66.379 -0.208 RESID 257 (P): CB 31.669 31.669 30.794 0.875 RESID 258 (A): N 117.252 117.252 119.668 -2.416 RESID 258 (A): HA 3.950 3.950 4.086 -0.136 RESID 258 (A): C 179.046 179.046 179.935 -0.889 RESID 258 (A): CA 55.122 55.122 55.274 -0.152 RESID 258 (A): CB 21.015 21.015 18.099 2.916 RESID 259 (L): N 117.741 117.741 118.990 -1.249 RESID 259 (L): HA 3.759 3.759 4.044 -0.285 RESID 259 (L): C 178.676 178.676 179.146 -0.470 RESID 259 (L): CA 58.027 58.027 57.517 0.509 RESID 259 (L): CB 41.256 41.256 40.614 0.642 RESID 260 (N): N 116.085 116.085 117.752 -1.667 RESID 260 (N): HA 4.182 4.182 4.412 -0.230 RESID 260 (N): C 178.872 178.872 177.856 1.016 RESID 260 (N): CA 55.750 55.750 56.029 -0.279 RESID 260 (N): CB 37.615 37.615 39.062 -1.448 RESID 261 (L): N 122.547 122.547 121.803 0.744 RESID 261 (L): HA 4.163 4.163 4.210 -0.047 RESID 261 (L): C 176.074 176.074 178.576 -2.502 RESID 261 (L): CA 54.422 54.422 57.477 -3.055 RESID 261 (L): CB 41.084 41.084 41.271 -0.187 RESID 262 (L): N 118.924 118.924 120.182 -1.258 RESID 262 (L): HA 3.913 3.913 3.978 -0.065 RESID 262 (L): C 178.947 178.947 179.398 -0.451 RESID 262 (L): CA 58.994 58.994 58.200 0.794 RESID 262 (L): CB 42.038 42.038 41.135 0.903 RESID 263 (I): N 117.776 117.776 118.776 -1.000 RESID 263 (I): HA 3.429 3.429 3.783 -0.354 RESID 263 (I): C 178.496 178.496 177.722 0.774 RESID 263 (I): CA 66.981 66.981 64.746 2.235 RESID 263 (I): CB 39.130 39.130 37.283 1.847 RESID 264 (C): N 121.278 121.278 118.508 2.770 RESID 264 (C): HA 4.395 4.395 4.122 0.273 RESID 264 (C): C 176.124 176.124 177.522 -1.398 RESID 264 (C): CA 61.571 61.571 62.402 -0.831 RESID 264 (C): CB 25.955 25.955 26.157 -0.202 RESID 265 (L): N 118.506 118.506 121.547 -3.041 RESID 265 (L): HA 3.963 3.963 3.867 0.096 RESID 265 (L): C 180.274 180.274 178.613 1.661 RESID 265 (L): CA 58.427 58.427 57.870 0.556 RESID 265 (L): CB 40.785 40.785 41.440 -0.655 RESID 266 (V): N 118.351 118.351 118.694 -0.343 RESID 266 (V): HA 3.813 3.813 3.723 0.090 RESID 266 (V): CA 68.205 68.205 67.129 1.076 RESID 266 (V): CB 32.256 32.256 31.192 1.064 RESID 267 (S): N 112.360 112.360 116.096 -3.736 RESID 267 (S): HA 4.051 4.051 4.128 -0.077 RESID 267 (S): C 175.589 175.589 176.910 -1.321 RESID 267 (S): CA 60.618 60.618 62.355 -1.738 RESID 267 (S): CB 63.778 63.778 62.958 0.820 RESID 268 (R): N 116.867 116.867 121.742 -4.875 RESID 268 (R): HA 4.580 4.580 4.234 0.346 RESID 268 (R): C 177.681 177.681 179.155 -1.474 RESID 268 (R): CA 56.455 56.455 58.641 -2.186 RESID 268 (R): CB 31.050 31.050 30.348 0.702 RESID 269 (Y): N 119.113 119.113 121.039 -1.926 RESID 269 (Y): HA 4.297 4.297 4.138 0.159 RESID 269 (Y): C 175.992 175.992 177.014 -1.022 RESID 269 (Y): CA 61.927 61.927 61.334 0.593 RESID 269 (Y): CB 39.007 39.007 38.578 0.429 RESID 270 (F): N 113.253 113.253 114.978 -1.725 RESID 270 (F): HA 4.473 4.473 4.387 0.086 RESID 270 (F): C 175.642 175.642 175.132 0.510 RESID 270 (F): CA 59.203 59.203 59.533 -0.330 RESID 270 (F): CB 38.372 38.372 39.435 -1.063 RESID 271 (D): N 112.615 112.615 116.806 -4.191 RESID 271 (D): HA 4.346 4.346 4.406 -0.060 RESID 271 (D): C 175.421 175.421 175.293 0.128 RESID 271 (D): CA 56.329 56.329 55.376 0.953 RESID 271 (D): CB 39.489 39.489 40.307 -0.818 RESID 272 (Q): N 118.604 118.604 118.371 0.233 RESID 272 (Q): HA 4.756 4.756 4.693 0.063 RESID 272 (Q): C 176.580 176.580 176.286 0.294 RESID 272 (Q): CA 52.056 52.056 54.096 -2.040 RESID 272 (Q): CB 26.224 26.224 28.874 -2.650 RESID 273 (R): N 120.769 120.769 125.109 -4.340 RESID 273 (R): HA 3.877 3.877 4.243 -0.366 RESID 273 (R): C 177.294 177.294 177.766 -0.472 RESID 273 (R): CA 59.150 59.150 57.033 2.117 RESID 273 (R): CB 30.249 30.249 29.439 0.810 RESID 274 (D): N 116.531 116.531 121.184 -4.653 RESID 274 (D): HA 4.394 4.394 4.521 -0.127 RESID 274 (D): C 176.287 176.287 176.664 -0.377 RESID 274 (D): CA 55.013 55.013 56.320 -1.307 RESID 274 (D): CB 38.743 38.743 41.043 -2.300 RESID 275 (L): N 119.449 119.449 119.007 0.442 RESID 275 (L): HA 4.422 4.422 4.480 -0.058 RESID 275 (L): C 175.775 175.775 175.562 0.213 RESID 275 (L): CA 53.986 53.986 53.537 0.449 RESID 275 (L): CB 41.189 41.189 42.821 -1.632 RESID 276 (A): N 120.138 120.138 122.017 -1.879 RESID 276 (A): HA 4.193 4.193 4.252 -0.059 RESID 276 (A): C 178.151 178.151 177.875 0.276 RESID 276 (A): CA 52.193 52.193 51.973 0.220 RESID 276 (A): CB 19.789 19.789 19.986 -0.197 RESID 277 (D): N 120.481 120.481 122.602 -2.121 RESID 277 (D): HA 4.675 4.675 4.327 0.348 RESID 277 (D): C 175.832 175.832 176.553 -0.721 RESID 277 (D): CA 54.497 54.497 56.192 -1.695 RESID 277 (D): CB 41.128 41.128 40.236 0.892 RESID 278 (E): N 125.411 125.411 120.736 4.675 RESID 278 (E): HA 4.724 4.724 4.431 0.293 RESID 278 (E): C 174.468 174.468 175.603 -1.135 RESID 278 (E): CA 53.412 53.412 54.854 -1.442 RESID 278 (E): CB 30.265 30.265 30.022 0.243 RESID 279 (P): HA 4.401 4.401 4.381 0.020 RESID 279 (P): C 176.774 176.774 176.402 0.372 RESID 279 (P): CA 63.222 63.222 64.344 -1.122 RESID 279 (P): CB 32.237 32.237 32.784 -0.547 RESID 280 (S): N 115.767 115.767 112.614 3.153 RESID 280 (S): HA 4.400 4.400 4.785 -0.385 RESID 280 (S): C 174.367 174.367 174.007 0.360 RESID 280 (S): CA 58.311 58.311 58.038 0.273 RESID 280 (S): CB 63.731 63.731 63.902 -0.171 RESID 281 (L): N 123.948 123.948 118.173 5.775 RESID 281 (L): HA 4.376 4.376 4.088 0.288 RESID 281 (L): C 176.913 176.913 175.709 1.204 RESID 281 (L): CA 55.022 55.022 55.822 -0.800 RESID 281 (L): CB 42.499 42.499 40.567 1.932 RESID 282 (E): N 121.552 121.552 112.033 9.519 RESID 282 (E): HA 4.247 4.247 4.012 0.235 RESID 282 (E): C 174.914 174.914 176.081 -1.167 RESID 282 (E): CA 56.369 56.369 57.803 -1.435 RESID 282 (E): CB 30.657 30.657 27.855 2.802 N HA C CA CB H RESID 97 (S): -3.333 0.091 -0.300 -2.044 0.930 ----- RESID 98 (P): ----- 0.029 1.065 -0.619 2.339 ----- RESID 99 (T): -1.857 0.110 0.509 0.703 2.659 ----- RESID 100 (L): -1.061 -0.038 1.161 0.346 -0.793 ----- RESID 101 (Q): 0.235 0.112 -0.573 1.273 0.526 ----- RESID 102 (W): 0.676 -0.282 0.305 1.914 -0.044 ----- RESID 103 (Q): 0.003 -0.043 -1.097 1.123 -0.867 ----- RESID 104 (Q): -1.350 -0.056 1.615 0.152 -0.056 ----- RESID 105 (Q): 2.380 0.218 0.903 0.094 0.272 ----- RESID 106 (Q): -2.645 -0.123 1.660 -1.130 -2.240 ----- RESID 107 (V): 0.982 -0.214 -0.243 2.234 0.067 ----- RESID 108 (A): 1.829 0.330 1.757 -0.076 -0.331 ----- RESID 109 (Q): 0.155 0.072 0.453 0.387 -0.099 ----- RESID 110 (F): -0.995 0.297 -0.336 -0.776 0.773 ----- RESID 111 (S): -0.170 -0.474 0.203 0.492 -0.188 ----- RESID 112 (T): -1.234 -0.158 -0.367 0.748 -0.125 ----- RESID 113 (V): 4.898 0.171 1.011 0.829 1.018 ----- RESID 114 (R): 0.619 -0.311 0.415 0.238 0.513 ----- RESID 115 (Q): 1.513 0.077 0.497 0.649 -0.106 ----- RESID 116 (N): 1.184 0.023 0.640 0.150 -0.865 ----- RESID 117 (V): 4.358 -0.099 0.766 0.936 -0.260 ----- RESID 118 (N): -1.266 -0.076 1.134 0.539 0.511 ----- RESID 119 (K): 0.089 0.027 0.015 -0.161 0.641 ----- RESID 120 (H): -2.766 0.304 -1.751 -1.144 1.769 ----- RESID 121 (R): 1.105 0.154 -0.305 0.931 0.275 ----- RESID 122 (S): -0.711 -0.136 0.248 0.080 -0.531 ----- RESID 123 (H): 0.139 -0.163 0.675 0.148 -0.471 ----- RESID 124 (W): -0.233 0.471 0.443 0.634 0.642 ----- RESID 125 (K): 0.958 0.093 -0.904 -0.062 0.360 ----- RESID 126 (S): -1.461 -0.088 0.181 0.243 1.015 ----- RESID 127 (Q): 1.826 -0.571 1.312 0.435 -2.329 ----- RESID 128 (Q): 4.366 -0.477 -0.074 1.937 -2.194 ----- RESID 129 (L): 6.186 0.717 -0.770 -4.057 2.717 ----- RESID 130 (D): 3.564 0.260 -0.815 -1.987 1.679 ----- RESID 131 (S): 5.158 0.251 -0.018 -1.113 -0.281 ----- RESID 132 (N): 4.927 -0.100 -0.152 0.824 -3.079 ----- RESID 133 (V): 2.811 0.370 1.160 -1.420 0.875 ----- RESID 134 (T): 6.298 -0.265 0.296 -0.731 -0.094 ----- RESID 135 (M): 5.758 -0.976 0.119 3.206 -0.187 ----- RESID 136 (P): ----- 0.351 -0.429 -1.333 -0.494 ----- RESID 137 (K): -3.255 0.641 1.842 0.175 -0.366 ----- RESID 138 (S): 3.660 -0.249 -0.890 2.391 0.072 ----- RESID 139 (E): -0.942 0.145 -0.466 -0.041 -0.517 ----- RESID 140 (D): 0.678 -0.314 -1.758 -1.186 -1.074 ----- RESID 141 (E): 6.592 -1.835 -0.394 -0.979 0.017 ----- RESID 142 (E): -2.898 -0.010 0.477 0.061 0.030 ----- RESID 143 (G): 1.665 ----- 1.805 1.052 ----- ----- RESID 144 (W): -0.683 -0.208 -0.252 1.889 0.707 ----- RESID 145 (K): 0.977 -0.348 -1.087 1.395 0.749 ----- RESID 146 (K): -2.252 -0.213 1.409 0.684 0.457 ----- RESID 147 (F): 2.182 0.005 -1.436 0.376 0.929 ----- RESID 148 (C): -3.286 -0.114 -0.570 0.484 -0.696 ----- RESID 149 (L): -6.870 -0.151 0.162 0.650 1.201 ----- RESID 150 (G): -1.982 ----- -1.260 -1.997 ----- ----- RESID 151 (E): -0.847 ----- ----- ----- ----- ----- RESID 152 (K): ----- 0.098 -0.256 -0.365 0.894 ----- RESID 153 (L): 5.544 0.267 0.729 -0.922 0.740 ----- RESID 154 (C): 0.104 0.059 -1.608 2.098 -0.881 ----- RESID 155 (A): 1.203 0.115 0.896 -0.872 0.723 ----- RESID 156 (D): 3.283 0.016 -0.774 0.333 0.088 ----- RESID 157 (G): -2.672 ----- 0.146 -0.431 ----- ----- RESID 158 (A): 1.012 -0.010 0.451 0.156 0.078 ----- RESID 159 (V): -0.494 0.378 -0.728 -2.526 0.933 ----- RESID 160 (G): 8.526 ----- -0.919 0.072 ----- ----- RESID 161 (P): ----- 0.269 -0.514 -0.871 0.180 ----- RESID 162 (A): 4.721 0.077 1.009 -0.526 2.120 ----- RESID 163 (T): -0.575 0.025 -1.370 -1.165 0.535 ----- RESID 164 (N): 0.509 0.090 -0.380 -0.322 -0.059 ----- RESID 165 (E): 3.775 0.246 1.508 -0.081 2.846 ----- RESID 166 (S): 3.260 0.580 -1.319 -3.074 0.234 ----- RESID 167 (P): ----- 0.151 -0.043 -1.035 -0.145 ----- RESID 168 (G): 4.890 ----- -0.185 -0.168 ----- ----- RESID 169 (I): -3.145 -0.381 -0.140 0.194 0.773 ----- RESID 170 (D): -0.313 0.110 0.133 -1.477 -0.711 ----- RESID 171 (Y): 3.069 -0.111 -0.204 -1.942 -1.177 ----- RESID 172 (V): 3.708 0.075 ----- -0.239 0.699 ----- RESID 173 (Q): 1.635 -0.029 ----- 1.141 1.665 ----- RESID 174 (I): -3.876 0.201 -0.337 0.835 0.227 ----- RESID 175 (G): 3.355 ----- -0.699 -0.880 ----- ----- RESID 176 (F): 0.344 -0.694 2.651 ----- -0.785 ----- RESID 178 (P): ----- ----- -1.573 -1.860 -6.157 ----- RESID 179 (L): 1.756 -0.748 0.757 1.046 -4.937 ----- RESID 180 (L): 8.180 -0.147 ----- 0.841 -1.291 ----- RESID 181 (S): ----- ----- -1.138 0.495 -0.079 ----- RESID 182 (I): -2.264 0.468 -0.390 0.045 1.668 ----- RESID 183 (V): -8.968 0.615 2.122 -1.276 0.027 ----- RESID 184 (S): 2.689 -0.079 -0.947 1.478 0.006 ----- RESID 185 (R): -4.071 -0.003 0.230 -0.132 0.339 ----- RESID 186 (M): -0.459 0.117 -0.037 -0.088 2.006 ----- RESID 187 (N): 2.030 0.141 -1.579 -1.789 -2.100 ----- RESID 188 (Q): -4.695 -0.141 0.836 -1.010 -0.406 ----- RESID 189 (A): 3.171 -0.187 0.682 -0.076 -0.177 ----- RESID 190 (T): 1.420 -0.224 -1.983 1.613 -0.336 ----- RESID 191 (V): 1.178 -0.504 -0.865 1.351 1.001 ----- RESID 192 (T): -3.878 -0.648 -1.463 0.760 -0.281 ----- RESID 193 (S): 1.117 -0.490 -2.816 1.169 5.499 ----- RESID 194 (V): -0.983 -0.871 0.964 1.562 -1.740 ----- RESID 195 (L): 0.966 -0.167 1.097 0.909 -0.220 ----- RESID 196 (E): 3.226 0.439 -0.307 0.632 -1.385 ----- RESID 197 (Y): -0.387 0.497 2.318 -3.423 -1.713 ----- RESID 198 (L): -1.672 0.539 0.676 0.128 0.284 ----- RESID 199 (S): 2.842 0.253 1.433 1.278 -0.061 ----- RESID 200 (N): 3.965 0.424 3.088 0.498 -0.958 ----- RESID 201 (W): 4.444 0.398 1.330 1.329 -0.035 ----- RESID 202 (F): 4.216 0.453 0.832 -3.560 -1.819 ----- RESID 203 (G): 1.197 ----- -1.920 1.179 ----- ----- RESID 204 (E): -3.523 0.595 -0.715 -3.393 2.999 ----- RESID 205 (R): -1.807 0.338 -1.910 -1.759 2.353 ----- RESID 206 (D): -6.716 0.403 -1.144 0.052 0.564 ----- RESID 207 (F): 8.070 -0.069 0.111 1.559 4.101 ----- RESID 208 (T): -1.090 1.173 -0.936 -5.081 0.821 ----- RESID 209 (P): ----- -0.274 -1.015 0.204 0.065 ----- RESID 210 (E): -2.942 -0.251 0.600 2.065 -0.466 ----- RESID 211 (L): -3.405 -0.260 -0.537 -0.191 -0.090 ----- RESID 212 (G): 0.620 ----- -1.149 1.718 ----- ----- RESID 213 (R): -3.384 -1.470 1.245 0.328 -0.971 ----- RESID 214 (W): -1.446 -0.282 0.380 2.214 0.513 ----- RESID 215 (L): -3.503 0.121 -0.164 0.013 -0.022 ----- RESID 216 (Y): 1.953 -0.328 -0.734 2.780 3.565 ----- RESID 217 (A): -1.105 0.233 0.270 1.243 3.052 ----- RESID 218 (L): -1.771 0.251 1.050 1.280 -0.773 ----- RESID 219 (L): -1.232 -0.051 0.932 0.674 -0.002 ----- RESID 220 (A): 0.208 -0.377 0.004 0.485 -0.598 ----- RESID 221 (C): 0.891 -0.278 1.384 3.935 -0.241 ----- RESID 222 (L): -0.493 -0.016 1.059 0.425 0.117 ----- RESID 223 (E): 2.567 -0.321 -0.459 1.820 -0.371 ----- RESID 224 (K): 1.707 0.375 0.930 -2.409 2.763 ----- RESID 225 (P): ----- 0.132 -0.695 -0.773 2.273 ----- RESID 226 (L): 0.189 -0.114 1.417 1.610 1.977 ----- RESID 227 (L): 0.046 0.222 -0.352 -0.443 -1.283 ----- RESID 228 (P): ----- 0.148 0.905 0.422 0.305 ----- RESID 229 (E): -0.897 -0.044 -0.112 0.256 -0.103 ----- RESID 230 (A): -1.652 -0.096 -1.451 -0.322 1.143 ----- RESID 231 (H): 0.285 -0.250 -1.233 0.411 0.426 ----- RESID 232 (S): -4.669 -0.105 0.987 -0.455 -0.695 ----- RESID 233 (L): 0.334 0.100 1.534 0.069 0.708 ----- RESID 234 (I): -1.755 0.547 0.123 1.393 -0.149 ----- RESID 235 (R): 2.332 -0.046 -0.377 0.707 ----- ----- RESID 236 (Q): 1.739 -0.056 0.067 0.524 -0.070 ----- RESID 237 (L): 3.757 0.218 0.191 0.279 1.624 ----- RESID 238 (A): 0.615 -0.015 0.075 0.887 -0.352 ----- RESID 239 (R): 0.841 -0.055 0.187 0.855 -0.480 ----- RESID 240 (R): 2.693 ----- 0.177 -1.512 ----- ----- RESID 241 (C): 0.451 -0.058 -0.002 3.135 0.168 ----- RESID 242 (S): -2.240 -0.082 ----- 0.624 -0.021 ----- RESID 243 (E): 1.271 -0.033 0.825 0.511 0.511 ----- RESID 244 (V): -1.439 -0.033 0.641 0.496 -0.161 ----- RESID 245 (R): 0.671 -0.301 -1.104 0.783 1.099 ----- RESID 246 (L): -1.346 0.079 -0.024 -0.023 0.489 ----- RESID 247 (L): 0.755 0.134 0.462 -0.460 -0.083 ----- RESID 248 (V): -1.045 0.272 -0.035 -1.199 -0.193 ----- RESID 249 (D): -2.689 0.070 -0.119 -0.511 0.993 ----- RESID 250 (S): -2.261 0.052 0.199 0.066 0.199 ----- RESID 251 (K): -2.368 0.043 -0.755 -0.889 -0.236 ----- RESID 252 (D): 1.723 0.061 -1.119 -0.262 0.759 ----- RESID 253 (D): 1.861 0.264 ----- -1.735 2.980 ----- RESID 254 (E): 10.120 ----- ----- 1.446 0.910 ----- RESID 255 (R): 0.813 -0.152 0.205 1.019 ----- ----- RESID 256 (V): -5.281 -0.404 ----- 2.058 0.064 ----- RESID 257 (P): ----- -0.508 -0.550 -0.208 0.875 ----- RESID 258 (A): -2.416 -0.136 -0.889 -0.152 2.916 ----- RESID 259 (L): -1.249 -0.285 -0.470 0.509 0.642 ----- RESID 260 (N): -1.667 -0.230 1.016 -0.279 -1.448 ----- RESID 261 (L): 0.744 -0.047 -2.502 -3.055 -0.187 ----- RESID 262 (L): -1.258 -0.065 -0.451 0.794 0.903 ----- RESID 263 (I): -1.000 -0.354 0.774 2.235 1.847 ----- RESID 264 (C): 2.770 0.273 -1.398 -0.831 -0.202 ----- RESID 265 (L): -3.041 0.096 1.661 0.556 -0.655 ----- RESID 266 (V): -0.343 0.090 ----- 1.076 1.064 ----- RESID 267 (S): -3.736 -0.077 -1.321 -1.738 0.820 ----- RESID 268 (R): -4.875 0.346 -1.474 -2.186 0.702 ----- RESID 269 (Y): -1.926 0.159 -1.022 0.593 0.429 ----- RESID 270 (F): -1.725 0.086 0.510 -0.330 -1.063 ----- RESID 271 (D): -4.191 -0.060 0.128 0.953 -0.818 ----- RESID 272 (Q): 0.233 0.063 0.294 -2.040 -2.650 ----- RESID 273 (R): -4.340 -0.366 -0.472 2.117 0.810 ----- RESID 274 (D): -4.653 -0.127 -0.377 -1.307 -2.300 ----- RESID 275 (L): 0.442 -0.058 0.213 0.449 -1.632 ----- RESID 276 (A): -1.879 -0.059 0.276 0.220 -0.197 ----- RESID 277 (D): -2.121 0.348 -0.721 -1.695 0.892 ----- RESID 278 (E): 4.675 0.293 -1.135 -1.442 0.243 ----- RESID 279 (P): ----- 0.020 0.372 -1.122 -0.547 ----- RESID 280 (S): 3.153 -0.385 0.360 0.273 -0.171 ----- RESID 281 (L): 5.775 0.288 1.204 -0.800 1.932 ----- RESID 282 (E): 9.519 0.235 -1.167 -1.435 2.802 ----- DATA CS_STAT_INFO N RMS: 3.178 ppm Count: 173 Average Difference: -0.358 +/- 3.167 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 181 Average Difference: -0.001 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 1.005 ppm Count: 177 Average Difference: -0.001 +/- 1.008 ppm DATA CS_STAT_INFO CA RMS: 1.372 ppm Count: 184 Average Difference: -0.044 +/- 1.375 ppm DATA CS_STAT_INFO CB RMS: 1.427 ppm Count: 174 Average Difference: -0.201 +/- 1.417 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 96 (Y): HA 4.500 4.500 4.693 -0.193 RESID 96 (Y): C 175.185 175.185 177.158 -1.973 RESID 96 (Y): CA 57.577 57.577 58.629 -1.052 RESID 96 (Y): CB 38.975 38.975 38.917 0.058 RESID 97 (S): N 117.165 117.165 117.420 -0.255 RESID 97 (S): HA 4.445 4.445 4.450 -0.005 RESID 97 (S): C 172.747 172.747 174.109 -1.362 RESID 97 (S): CA 56.428 56.428 61.161 -4.733 RESID 97 (S): CB 63.554 63.554 62.003 1.551 RESID 98 (P): HA 4.608 4.608 4.640 -0.032 RESID 98 (P): C 177.281 177.281 177.193 0.088 RESID 98 (P): CA 62.243 62.243 62.294 -0.051 RESID 98 (P): CB 32.637 32.637 30.799 1.838 RESID 99 (T): N 113.440 113.440 116.552 -3.112 RESID 99 (T): HA 4.243 4.243 3.883 0.360 RESID 99 (T): C 175.850 175.850 175.859 -0.009 RESID 99 (T): CA 61.853 61.853 64.820 -2.966 RESID 99 (T): CB 70.651 70.651 68.344 2.307 RESID 100 (L): N 122.812 122.812 122.885 -0.073 RESID 100 (L): HA 4.096 4.096 4.036 0.060 RESID 100 (L): C 179.152 179.152 178.052 1.100 RESID 100 (L): CA 58.127 58.127 57.760 0.367 RESID 100 (L): CB 41.270 41.270 41.703 -0.433 RESID 101 (Q): N 117.908 117.908 118.049 -0.141 RESID 101 (Q): HA 4.126 4.126 4.304 -0.178 RESID 101 (Q): C 178.219 178.219 179.140 -0.921 RESID 101 (Q): CA 59.803 59.803 58.839 0.964 RESID 101 (Q): CB 28.137 28.137 28.178 -0.041 RESID 102 (W): N 121.784 121.784 121.258 0.526 RESID 102 (W): HA 4.155 4.155 4.412 -0.257 RESID 102 (W): C 178.685 178.685 178.701 -0.016 RESID 102 (W): CA 62.579 62.579 60.620 1.959 RESID 102 (W): CB 29.029 29.029 29.093 -0.064 RESID 103 (Q): N 117.024 117.024 117.528 -0.504 RESID 103 (Q): HA 3.980 3.980 3.865 0.115 RESID 103 (Q): C 178.050 178.050 178.677 -0.627 RESID 103 (Q): CA 60.048 60.048 59.227 0.821 RESID 103 (Q): CB 27.808 27.808 28.442 -0.633 RESID 104 (Q): N 117.440 117.440 118.958 -1.518 RESID 104 (Q): HA 3.918 3.918 3.971 -0.053 RESID 104 (Q): C 179.675 179.675 178.668 1.007 RESID 104 (Q): CA 59.003 59.003 58.889 0.114 RESID 104 (Q): CB 28.017 28.017 28.541 -0.524 RESID 105 (Q): N 120.643 120.643 117.053 3.590 RESID 105 (Q): HA 4.048 4.048 3.892 0.156 RESID 105 (Q): C 178.973 178.973 178.446 0.527 RESID 105 (Q): CA 58.756 58.756 58.888 -0.132 RESID 105 (Q): CB 27.881 27.881 27.881 -0.000 RESID 106 (Q): N 117.528 117.528 118.655 -1.127 RESID 106 (Q): HA 3.899 3.899 4.122 -0.223 RESID 106 (Q): C 180.383 180.383 178.419 1.964 RESID 106 (Q): CA 57.248 57.248 58.603 -1.355 RESID 106 (Q): CB 25.974 25.974 28.653 -2.679 RESID 107 (V): N 122.091 122.091 117.420 4.671 RESID 107 (V): HA 3.510 3.510 3.708 -0.198 RESID 107 (V): C 177.335 177.335 177.888 -0.553 RESID 107 (V): CA 67.461 67.461 65.658 1.803 RESID 107 (V): CB 31.668 31.668 31.424 0.244 RESID 108 (A): N 123.158 123.158 121.594 1.564 RESID 108 (A): HA 4.214 4.214 3.860 0.354 RESID 108 (A): C 181.095 181.095 179.388 1.707 RESID 108 (A): CA 55.399 55.399 55.444 -0.045 RESID 108 (A): CB 17.894 17.894 17.908 -0.014 RESID 109 (Q): N 117.356 117.356 117.819 -0.463 RESID 109 (Q): HA 4.130 4.130 4.086 0.044 RESID 109 (Q): C 178.527 178.527 177.978 0.549 RESID 109 (Q): CA 58.554 58.554 58.332 0.222 RESID 109 (Q): CB 28.292 28.292 28.733 -0.441 RESID 110 (F): N 121.228 121.228 121.363 -0.135 RESID 110 (F): HA 4.414 4.414 4.117 0.297 RESID 110 (F): C 177.032 177.032 177.517 -0.485 RESID 110 (F): CA 60.296 60.296 61.263 -0.966 RESID 110 (F): CB 39.876 39.876 38.946 0.930 RESID 111 (S): N 113.322 113.322 113.498 -0.176 RESID 111 (S): HA 3.831 3.831 4.146 -0.315 RESID 111 (S): C 177.382 177.382 177.073 0.309 RESID 111 (S): CA 62.141 62.141 61.703 0.438 RESID 111 (S): CB 62.815 62.815 62.813 0.002 RESID 112 (T): N 118.330 118.330 119.551 -1.221 RESID 112 (T): HA 3.919 3.919 4.042 -0.123 RESID 112 (T): C 176.028 176.028 176.540 -0.512 RESID 112 (T): CA 66.668 66.668 66.572 0.096 RESID 112 (T): CB 68.590 68.590 68.870 -0.280 RESID 113 (V): N 124.537 124.537 121.405 3.132 RESID 113 (V): HA 3.634 3.634 3.409 0.225 RESID 113 (V): C 178.449 178.449 177.346 1.103 RESID 113 (V): CA 67.193 67.193 66.765 0.428 RESID 113 (V): CB 31.856 31.856 31.451 0.405 RESID 114 (R): N 118.481 118.481 118.221 0.260 RESID 114 (R): HA 3.533 3.533 3.814 -0.281 RESID 114 (R): C 179.350 179.350 178.825 0.525 RESID 114 (R): CA 60.002 60.002 59.442 0.560 RESID 114 (R): CB 30.391 30.391 29.695 0.696 RESID 115 (Q): N 119.179 119.179 117.561 1.618 RESID 115 (Q): HA 4.089 4.089 4.064 0.025 RESID 115 (Q): C 178.700 178.700 178.129 0.571 RESID 115 (Q): CA 58.828 58.828 57.933 0.895 RESID 115 (Q): CB 28.230 28.230 27.814 0.416 RESID 116 (N): N 120.054 120.054 118.663 1.391 RESID 116 (N): HA 4.334 4.334 4.208 0.126 RESID 116 (N): C 178.100 178.100 177.661 0.439 RESID 116 (N): CA 56.052 56.052 56.109 -0.057 RESID 116 (N): CB 37.526 37.526 38.451 -0.925 RESID 117 (V): N 122.251 122.251 119.008 3.243 RESID 117 (V): HA 3.699 3.699 3.806 -0.107 RESID 117 (V): C 178.103 178.103 177.066 1.037 RESID 117 (V): CA 66.907 66.907 66.261 0.646 RESID 117 (V): CB 31.575 31.575 31.677 -0.102 RESID 118 (N): N 116.050 116.050 117.604 -1.554 RESID 118 (N): HA 4.434 4.434 4.563 -0.129 RESID 118 (N): C 178.086 178.086 177.723 0.363 RESID 118 (N): CA 56.501 56.501 55.922 0.579 RESID 118 (N): CB 38.954 38.954 38.511 0.443 RESID 119 (K): N 119.425 119.425 120.674 -1.249 RESID 119 (K): HA 4.043 4.043 3.989 0.054 RESID 119 (K): C 178.586 178.586 178.813 -0.227 RESID 119 (K): CA 59.138 59.138 59.149 -0.011 RESID 119 (K): CB 32.884 32.884 31.891 0.993 RESID 120 (H): N 114.200 114.200 117.960 -3.760 RESID 120 (H): HA 5.122 5.122 4.789 0.333 RESID 120 (H): C 175.955 175.955 177.343 -1.388 RESID 120 (H): CA 56.461 56.461 57.181 -0.720 RESID 120 (H): CB 31.124 31.124 29.567 1.557 RESID 121 (R): N 122.648 122.648 121.005 1.643 RESID 121 (R): HA 4.262 4.262 4.136 0.126 RESID 121 (R): C 177.934 177.934 178.257 -0.323 RESID 121 (R): CA 61.263 61.263 60.790 0.473 RESID 121 (R): CB 30.398 30.398 30.104 0.294 RESID 122 (S): N 112.283 112.283 112.093 0.190 RESID 122 (S): HA 4.101 4.101 4.296 -0.195 RESID 122 (S): C 176.528 176.528 177.007 -0.479 RESID 122 (S): CA 61.974 61.974 60.983 0.991 RESID 122 (S): CB 62.389 62.389 62.844 -0.455 RESID 123 (H): N 121.322 121.322 122.308 -0.986 RESID 123 (H): HA 4.086 4.086 4.346 -0.260 RESID 123 (H): C 177.890 177.890 177.080 0.810 RESID 123 (H): CA 59.262 59.262 58.998 0.264 RESID 123 (H): CB 29.235 29.235 29.376 -0.141 RESID 124 (W): N 120.217 120.217 119.865 0.352 RESID 124 (W): HA 4.188 4.188 3.791 0.397 RESID 124 (W): C 178.275 178.275 178.385 -0.110 RESID 124 (W): CA 60.368 60.368 59.086 1.282 RESID 124 (W): CB 29.688 29.688 29.136 0.552 RESID 125 (K): N 117.737 117.737 119.748 -2.011 RESID 125 (K): HA 4.085 4.085 4.135 -0.050 RESID 125 (K): C 176.317 176.317 177.058 -0.741 RESID 125 (K): CA 58.549 58.549 58.361 0.188 RESID 125 (K): CB 32.244 32.244 32.562 -0.318 RESID 126 (S): N 111.437 111.437 113.583 -2.146 RESID 126 (S): HA 4.404 4.404 4.565 -0.161 RESID 126 (S): C 174.663 174.663 175.138 -0.475 RESID 126 (S): CA 58.816 58.816 57.867 0.949 RESID 126 (S): CB 64.064 64.064 63.520 0.544 RESID 127 (Q): N 121.065 121.065 121.931 -0.866 RESID 127 (Q): HA 4.143 4.143 4.299 -0.156 RESID 127 (Q): C 175.675 175.675 175.705 -0.030 RESID 127 (Q): CA 54.598 54.598 56.070 -1.472 RESID 127 (Q): CB 29.016 29.016 29.017 -0.001 RESID 128 (Q): N 122.790 122.790 118.245 4.545 RESID 128 (Q): HA 4.168 4.168 4.420 -0.252 RESID 128 (Q): C 176.252 176.252 177.631 -1.379 RESID 128 (Q): CA 56.279 56.279 56.394 -0.115 RESID 128 (Q): CB 29.123 29.123 28.383 0.740 RESID 129 (L): N 125.901 125.901 121.538 4.363 RESID 129 (L): HA 4.393 4.393 3.993 0.400 RESID 129 (L): C 177.327 177.327 176.852 0.475 RESID 129 (L): CA 54.367 54.367 57.157 -2.790 RESID 129 (L): CB 43.272 43.272 41.566 1.706 RESID 130 (D): N 123.337 123.337 114.020 9.317 RESID 130 (D): HA 4.527 4.527 4.728 -0.201 RESID 130 (D): C 177.425 177.425 176.111 1.314 RESID 130 (D): CA 55.088 55.088 53.615 1.473 RESID 130 (D): CB 41.968 41.968 41.988 -0.020 RESID 131 (S): N 117.891 117.891 115.139 2.752 RESID 131 (S): HA 4.202 4.202 4.321 -0.119 RESID 131 (S): C 174.632 174.632 174.096 0.536 RESID 131 (S): CA 60.465 60.465 60.249 0.215 RESID 131 (S): CB 63.170 63.170 63.849 -0.679 RESID 132 (N): N 118.046 118.046 113.977 4.069 RESID 132 (N): HA 4.672 4.672 4.692 -0.020 RESID 132 (N): C 174.753 174.753 174.517 0.236 RESID 132 (N): CA 53.673 53.673 52.554 1.119 RESID 132 (N): CB 38.334 38.334 38.963 -0.629 RESID 133 (V): N 121.404 121.404 118.141 3.263 RESID 133 (V): HA 3.787 3.787 3.588 0.199 RESID 133 (V): C 174.893 174.893 174.370 0.523 RESID 133 (V): CA 62.549 62.549 63.785 -1.236 RESID 133 (V): CB 31.879 31.879 31.672 0.207 RESID 134 (T): N 123.751 123.751 117.501 6.250 RESID 134 (T): HA 4.231 4.231 4.595 -0.364 RESID 134 (T): C 173.798 173.798 173.963 -0.165 RESID 134 (T): CA 60.795 60.795 62.045 -1.250 RESID 134 (T): CB 69.548 69.548 69.731 -0.183 RESID 135 (M): N 126.730 126.730 123.718 3.012 RESID 135 (M): HA 3.330 3.330 4.673 -1.343 RESID 135 (M): C 172.995 172.995 173.339 -0.344 RESID 135 (M): CA 53.714 53.714 52.224 1.490 RESID 135 (M): CB 32.175 32.175 32.074 0.101 RESID 136 (P): HA 4.071 4.071 3.790 0.281 RESID 136 (P): C 175.496 175.496 175.849 -0.353 RESID 136 (P): CA 61.536 61.536 63.728 -2.192 RESID 136 (P): CB 30.477 30.477 31.215 -0.738 RESID 137 (K): N 120.647 120.647 110.793 9.854 RESID 137 (K): HA 4.252 4.252 3.122 1.130 RESID 137 (K): C 179.964 179.964 176.499 3.465 RESID 137 (K): CA 56.651 56.651 56.397 0.254 RESID 137 (K): CB 32.293 32.293 32.058 0.235 RESID 138 (S): N 118.929 118.929 115.793 3.136 RESID 138 (S): HA 4.170 4.170 4.661 -0.491 RESID 138 (S): C 175.171 175.171 175.483 -0.312 RESID 138 (S): CA 63.324 63.324 61.462 1.862 RESID 138 (S): CB 62.860 62.860 63.204 -0.344 RESID 139 (E): N 117.137 117.137 119.091 -1.954 RESID 139 (E): HA 4.372 4.372 4.224 0.148 RESID 139 (E): C 175.738 175.738 175.736 0.002 RESID 139 (E): CA 57.543 57.543 57.415 0.128 RESID 139 (E): CB 28.801 28.801 28.780 0.021 RESID 140 (D): N 121.275 121.275 119.462 1.813 RESID 140 (D): HA 4.626 4.626 4.877 -0.251 RESID 140 (D): C 173.775 173.775 175.749 -1.974 RESID 140 (D): CA 52.445 52.445 54.040 -1.595 RESID 140 (D): CB 39.864 39.864 41.718 -1.854 RESID 141 (E): N 127.790 127.790 121.394 6.396 RESID 141 (E): HA 2.317 2.317 4.070 -1.753 RESID 141 (E): C 177.695 177.695 178.050 -0.355 RESID 141 (E): CA 59.241 59.241 60.776 -1.535 RESID 141 (E): CB 29.779 29.779 29.766 0.013 RESID 142 (E): N 116.405 116.405 119.910 -3.505 RESID 142 (E): HA 3.921 3.921 3.860 0.061 RESID 142 (E): C 179.454 179.454 178.846 0.608 RESID 142 (E): CA 58.891 58.891 59.188 -0.297 RESID 142 (E): CB 29.018 29.018 28.198 0.820 RESID 143 (G): N 108.715 108.715 108.125 0.590 RESID 143 (G): C 177.624 177.624 175.890 1.734 RESID 143 (G): CA 47.291 47.291 45.851 1.440 RESID 144 (W): N 123.257 123.257 123.980 -0.723 RESID 144 (W): HA 4.178 4.178 4.525 -0.347 RESID 144 (W): C 178.411 178.411 178.472 -0.061 RESID 144 (W): CA 61.970 61.970 58.439 3.531 RESID 144 (W): CB 30.110 30.110 29.544 0.566 RESID 145 (K): N 119.430 119.430 119.076 0.354 RESID 145 (K): HA 3.467 3.467 3.844 -0.377 RESID 145 (K): C 177.648 177.648 178.869 -1.221 RESID 145 (K): CA 61.396 61.396 60.381 1.015 RESID 145 (K): CB 32.320 32.320 32.242 0.078 RESID 146 (K): N 116.685 116.685 118.169 -1.484 RESID 146 (K): HA 3.753 3.753 4.055 -0.302 RESID 146 (K): C 179.491 179.491 178.698 0.793 RESID 146 (K): CA 59.467 59.467 58.969 0.498 RESID 146 (K): CB 32.554 32.554 32.237 0.317 RESID 147 (F): N 122.791 122.791 120.819 1.972 RESID 147 (F): HA 4.148 4.148 4.300 -0.152 RESID 147 (F): C 175.416 175.416 177.057 -1.641 RESID 147 (F): CA 61.782 61.782 60.712 1.070 RESID 147 (F): CB 40.396 40.396 39.487 0.909 RESID 148 (C): N 113.276 113.276 118.001 -4.725 RESID 148 (C): HA 4.021 4.021 4.253 -0.232 RESID 148 (C): C 175.146 175.146 175.685 -0.539 RESID 148 (C): CA 62.265 62.265 62.008 0.257 RESID 148 (C): CB 27.880 27.880 27.872 0.008 RESID 149 (L): N 112.756 112.756 119.259 -6.503 RESID 149 (L): HA 4.218 4.218 3.370 0.848 RESID 149 (L): C 177.534 177.534 177.635 -0.101 RESID 149 (L): CA 54.252 54.252 55.548 -1.296 RESID 149 (L): CB 41.974 41.974 42.405 -0.431 RESID 150 (G): N 107.092 107.092 103.902 3.190 RESID 150 (G): C 173.375 173.375 173.043 0.332 RESID 150 (G): CA 44.666 44.666 44.155 0.511 RESID 151 (E): N 118.364 118.364 119.042 -0.678 RESID 152 (K): HA 4.106 4.106 3.976 0.130 RESID 152 (K): C 178.231 178.231 177.815 0.416 RESID 152 (K): CA 58.885 58.885 58.861 0.024 RESID 152 (K): CB 32.213 32.213 32.200 0.013 RESID 153 (L): N 119.657 119.657 115.597 4.060 RESID 153 (L): HA 4.385 4.385 4.080 0.305 RESID 153 (L): C 178.463 178.463 178.068 0.395 RESID 153 (L): CA 56.188 56.188 57.457 -1.269 RESID 153 (L): CB 42.157 42.157 41.047 1.110 RESID 154 (C): N 116.158 116.158 117.103 -0.945 RESID 154 (C): HA 4.548 4.548 4.147 0.401 RESID 154 (C): C 174.526 174.526 175.936 -1.410 RESID 154 (C): CA 60.472 60.472 62.012 -1.540 RESID 154 (C): CB 27.945 27.945 27.945 -0.000 RESID 155 (A): N 124.147 124.147 119.965 4.182 RESID 155 (A): HA 4.380 4.380 4.202 0.178 RESID 155 (A): C 177.391 177.391 177.887 -0.496 RESID 155 (A): CA 52.727 52.727 52.611 0.117 RESID 155 (A): CB 19.354 19.354 18.813 0.541 RESID 156 (D): N 119.603 119.603 119.873 -0.270 RESID 156 (D): HA 4.608 4.608 4.397 0.211 RESID 156 (D): C 176.796 176.796 177.379 -0.583 RESID 156 (D): CA 54.630 54.630 56.030 -1.400 RESID 156 (D): CB 41.169 41.169 41.161 0.008 RESID 157 (G): N 109.205 109.205 106.242 2.963 RESID 157 (G): C 173.865 173.865 172.591 1.274 RESID 157 (G): CA 45.414 45.414 45.494 -0.080 RESID 158 (A): N 123.588 123.588 120.372 3.216 RESID 158 (A): HA 4.371 4.371 4.478 -0.107 RESID 158 (A): C 177.642 177.642 177.383 0.259 RESID 158 (A): CA 52.464 52.464 51.344 1.119 RESID 158 (A): CB 19.364 19.364 19.995 -0.631 RESID 159 (V): N 118.925 118.925 120.339 -1.414 RESID 159 (V): HA 4.172 4.172 3.645 0.527 RESID 159 (V): C 176.331 176.331 177.006 -0.675 RESID 159 (V): CA 62.091 62.091 65.504 -3.413 RESID 159 (V): CB 32.935 32.935 31.597 1.338 RESID 160 (G): N 112.655 112.655 105.336 7.319 RESID 160 (G): C 171.620 171.620 173.850 -2.230 RESID 160 (G): CA 44.473 44.473 45.417 -0.944 RESID 161 (P): HA 4.422 4.422 4.328 0.094 RESID 161 (P): C 176.808 176.808 176.052 0.756 RESID 161 (P): CA 63.101 63.101 62.366 0.735 RESID 161 (P): CB 32.203 32.203 30.090 2.113 RESID 162 (A): N 124.348 124.348 120.972 3.376 RESID 162 (A): HA 4.380 4.380 4.000 0.380 RESID 162 (A): C 178.026 178.026 177.418 0.608 RESID 162 (A): CA 52.450 52.450 52.579 -0.129 RESID 162 (A): CB 19.240 19.240 18.511 0.729 RESID 163 (T): N 113.128 113.128 116.185 -3.057 RESID 163 (T): HA 4.328 4.328 4.162 0.166 RESID 163 (T): C 174.355 174.355 176.232 -1.877 RESID 163 (T): CA 61.670 61.670 62.611 -0.941 RESID 163 (T): CB 69.971 69.971 69.349 0.622 RESID 164 (N): N 120.319 120.319 118.712 1.607 RESID 164 (N): HA 4.697 4.697 4.627 0.070 RESID 164 (N): C 174.988 174.988 175.640 -0.652 RESID 164 (N): CA 53.427 53.427 53.586 -0.159 RESID 164 (N): CB 38.927 38.927 38.864 0.063 RESID 165 (E): N 120.868 120.868 117.772 3.096 RESID 165 (E): HA 4.289 4.289 3.959 0.330 RESID 165 (E): C 176.177 176.177 174.878 1.299 RESID 165 (E): CA 56.577 56.577 56.989 -0.412 RESID 165 (E): CB 30.417 30.417 28.483 1.934 RESID 166 (S): N 117.833 117.833 115.254 2.579 RESID 166 (S): HA 4.740 4.740 4.194 0.546 RESID 166 (S): C 172.694 172.694 173.832 -1.138 RESID 166 (S): CA 56.198 56.198 59.205 -3.007 RESID 166 (S): CB 63.407 63.407 62.817 0.590 RESID 167 (P): HA 4.429 4.429 4.279 0.150 RESID 167 (P): C 177.265 177.265 177.224 0.041 RESID 167 (P): CA 63.422 63.422 63.563 -0.141 RESID 167 (P): CB 32.082 32.082 32.368 -0.286 RESID 168 (G): N 108.837 108.837 105.319 3.518 RESID 168 (G): C 173.590 173.590 173.748 -0.158 RESID 168 (G): CA 45.059 45.059 44.486 0.573 RESID 169 (I): N 119.691 119.691 121.033 -1.342 RESID 169 (I): HA 4.001 4.001 4.254 -0.253 RESID 169 (I): C 175.275 175.275 175.235 0.040 RESID 169 (I): CA 60.878 60.878 62.416 -1.538 RESID 169 (I): CB 38.625 38.625 38.713 -0.088 RESID 170 (D): N 124.583 124.583 115.804 8.779 RESID 170 (D): HA 4.552 4.552 4.590 -0.038 RESID 170 (D): C 176.515 176.515 177.633 -1.118 RESID 170 (D): CA 53.250 53.250 54.578 -1.329 RESID 170 (D): CB 40.985 40.985 40.550 0.435 RESID 171 (Y): N 122.414 122.414 121.271 1.143 RESID 171 (Y): HA 4.135 4.135 4.285 -0.150 RESID 171 (Y): C 177.214 177.214 177.385 -0.171 RESID 171 (Y): CA 58.577 58.577 60.501 -1.924 RESID 171 (Y): CB 36.911 36.911 37.959 -1.048 RESID 172 (V): N 120.335 120.335 115.926 4.409 RESID 172 (V): HA 3.829 3.829 3.966 -0.137 RESID 172 (V): CA 64.861 64.861 64.043 0.818 RESID 172 (V): CB 31.768 31.768 30.940 0.828 RESID 173 (Q): N 118.304 118.304 114.310 3.994 RESID 173 (Q): HA 4.200 4.200 4.503 -0.303 RESID 173 (Q): CA 57.939 57.939 55.327 2.612 RESID 173 (Q): CB 29.689 29.689 29.112 0.577 RESID 174 (I): N 114.015 114.015 119.639 -5.624 RESID 174 (I): HA 4.394 4.394 4.359 0.035 RESID 174 (I): C 175.688 175.688 176.760 -1.072 RESID 174 (I): CA 61.928 61.928 61.147 0.782 RESID 174 (I): CB 39.316 39.316 38.983 0.334 RESID 175 (G): N 112.321 112.321 109.374 2.947 RESID 175 (G): C 172.615 172.615 174.368 -1.753 RESID 175 (G): CA 44.282 44.282 45.697 -1.415 RESID 176 (F): N 122.188 122.188 123.010 -0.822 RESID 176 (F): HA 4.188 4.188 4.652 -0.464 RESID 176 (F): C 176.978 176.978 174.789 2.189 RESID 176 (F): CB 38.848 38.848 37.907 0.941 RESID 178 (P): C 174.133 174.133 175.620 -1.487 RESID 178 (P): CA 61.575 61.575 63.237 -1.662 RESID 178 (P): CB 25.894 25.894 32.245 -6.351 RESID 179 (L): N 123.609 123.609 121.063 2.546 RESID 179 (L): HA 3.950 3.950 4.705 -0.755 RESID 179 (L): C 178.367 178.367 177.659 0.708 RESID 179 (L): CA 54.063 54.063 53.513 0.550 RESID 179 (L): CB 40.990 40.990 45.226 -4.236 RESID 180 (L): N 128.572 128.572 119.707 8.865 RESID 180 (L): HA 3.828 3.828 4.145 -0.317 RESID 180 (L): CA 58.807 58.807 57.545 1.262 RESID 180 (L): CB 40.276 40.276 41.970 -1.694 RESID 181 (S): C 174.642 174.642 176.294 -1.652 RESID 181 (S): CA 60.987 60.987 60.616 0.371 RESID 181 (S): CB 61.741 61.741 62.217 -0.476 RESID 182 (I): N 119.605 119.605 121.287 -1.682 RESID 182 (I): HA 4.149 4.149 3.770 0.379 RESID 182 (I): C 177.877 177.877 177.807 0.070 RESID 182 (I): CA 64.361 64.361 64.827 -0.466 RESID 182 (I): CB 39.646 39.646 38.251 1.395 RESID 183 (V): N 110.797 110.797 118.410 -7.613 RESID 183 (V): HA 4.243 4.243 3.806 0.437 RESID 183 (V): C 179.893 179.893 177.061 2.832 RESID 183 (V): CA 65.075 65.075 65.756 -0.681 RESID 183 (V): CB 30.986 30.986 31.518 -0.532 RESID 184 (S): N 115.563 115.563 112.904 2.659 RESID 184 (S): HA 4.174 4.174 4.229 -0.055 RESID 184 (S): C 173.984 173.984 175.334 -1.350 RESID 184 (S): CA 62.253 62.253 60.485 1.768 RESID 184 (S): CB 63.338 63.338 63.227 0.111 RESID 185 (R): N 116.202 116.202 120.639 -4.437 RESID 185 (R): HA 4.243 4.243 4.334 -0.091 RESID 185 (R): C 176.021 176.021 176.337 -0.316 RESID 185 (R): CA 56.203 56.203 56.313 -0.110 RESID 185 (R): CB 31.515 31.515 30.961 0.554 RESID 186 (M): N 119.479 119.479 119.607 -0.128 RESID 186 (M): HA 4.416 4.416 4.410 0.006 RESID 186 (M): C 175.734 175.734 175.866 -0.132 RESID 186 (M): CA 55.830 55.830 55.233 0.597 RESID 186 (M): CB 34.738 34.738 32.721 2.017 RESID 187 (N): N 123.186 123.186 120.778 2.408 RESID 187 (N): HA 4.750 4.750 4.695 0.055 RESID 187 (N): C 175.022 175.022 176.695 -1.673 RESID 187 (N): CA 51.625 51.625 53.293 -1.668 RESID 187 (N): CB 37.533 37.533 39.501 -1.968 RESID 188 (Q): N 117.929 117.929 123.927 -5.998 RESID 188 (Q): HA 3.893 3.893 4.040 -0.147 RESID 188 (Q): C 178.714 178.714 177.448 1.266 RESID 188 (Q): CA 59.063 59.063 59.437 -0.374 RESID 188 (Q): CB 28.347 28.347 28.722 -0.375 RESID 189 (A): N 123.962 123.962 121.155 2.807 RESID 189 (A): HA 4.044 4.044 4.141 -0.097 RESID 189 (A): C 180.198 180.198 179.366 0.832 RESID 189 (A): CA 55.111 55.111 55.102 0.009 RESID 189 (A): CB 17.659 17.659 17.673 -0.014 RESID 190 (T): N 117.279 117.279 115.979 1.300 RESID 190 (T): HA 3.710 3.710 3.955 -0.245 RESID 190 (T): C 174.750 174.750 176.659 -1.909 RESID 190 (T): CA 67.393 67.393 66.027 1.366 RESID 190 (T): CB 68.105 68.105 68.498 -0.393 RESID 191 (V): N 122.239 122.239 121.257 0.982 RESID 191 (V): HA 3.186 3.186 3.540 -0.354 RESID 191 (V): C 176.882 176.882 177.358 -0.476 RESID 191 (V): CA 67.527 67.527 66.027 1.500 RESID 191 (V): CB 32.123 32.123 31.610 0.513 RESID 192 (T): N 111.894 111.894 115.624 -3.730 RESID 192 (T): HA 3.459 3.459 4.001 -0.542 RESID 192 (T): C 175.666 175.666 176.830 -1.164 RESID 192 (T): CA 67.533 67.533 66.751 0.782 RESID 192 (T): CB 68.248 68.248 68.728 -0.480 RESID 193 (S): N 118.686 118.686 118.849 -0.163 RESID 193 (S): HA 3.713 3.713 4.337 -0.624 RESID 193 (S): C 173.226 173.226 176.079 -2.853 RESID 193 (S): CA 62.746 62.746 61.609 1.137 RESID 193 (S): CB 68.162 68.162 63.102 5.060 RESID 194 (V): N 120.000 120.000 121.894 -1.894 RESID 194 (V): HA 2.900 2.900 3.769 -0.869 RESID 194 (V): C 177.845 177.845 176.814 1.031 RESID 194 (V): CA 66.958 66.958 66.261 0.697 RESID 194 (V): CB 30.114 30.114 31.845 -1.731 RESID 195 (L): N 120.329 120.329 119.125 1.204 RESID 195 (L): HA 3.821 3.821 4.112 -0.291 RESID 195 (L): C 178.974 178.974 178.398 0.576 RESID 195 (L): CA 58.551 58.551 57.473 1.078 RESID 195 (L): CB 41.636 41.636 41.750 -0.114 RESID 196 (E): N 122.806 122.806 119.318 3.488 RESID 196 (E): HA 4.399 4.399 4.017 0.382 RESID 196 (E): C 178.134 178.134 178.563 -0.429 RESID 196 (E): CA 59.992 59.992 59.358 0.634 RESID 196 (E): CB 28.155 28.155 29.656 -1.501 RESID 197 (Y): N 120.410 120.410 120.743 -0.333 RESID 197 (Y): HA 4.657 4.657 4.241 0.416 RESID 197 (Y): C 179.872 179.872 177.719 2.153 RESID 197 (Y): CA 57.821 57.821 61.688 -3.866 RESID 197 (Y): CB 36.786 36.786 38.753 -1.967 RESID 198 (L): N 117.434 117.434 116.902 0.532 RESID 198 (L): HA 4.226 4.226 3.709 0.517 RESID 198 (L): C 179.537 179.537 178.838 0.699 RESID 198 (L): CA 57.633 57.633 57.884 -0.251 RESID 198 (L): CB 40.866 40.866 40.962 -0.096 RESID 199 (S): N 117.148 117.148 115.809 1.339 RESID 199 (S): HA 4.345 4.345 4.198 0.147 RESID 199 (S): C 177.663 177.663 176.550 1.113 RESID 199 (S): CA 62.939 62.939 61.749 1.190 RESID 199 (S): CB 62.782 62.782 63.155 -0.373 RESID 200 (N): N 122.493 122.493 119.244 3.249 RESID 200 (N): HA 4.533 4.533 4.563 -0.030 RESID 200 (N): C 178.804 178.804 176.840 1.964 RESID 200 (N): CA 55.638 55.638 55.087 0.552 RESID 200 (N): CB 36.952 36.952 38.367 -1.415 RESID 201 (W): N 122.614 122.614 119.383 3.231 RESID 201 (W): HA 4.282 4.282 4.192 0.090 RESID 201 (W): C 177.974 177.974 177.107 0.867 RESID 201 (W): CA 61.575 61.575 59.811 1.764 RESID 201 (W): CB 29.515 29.515 29.687 -0.172 RESID 202 (F): N 117.552 117.552 117.923 -0.371 RESID 202 (F): HA 4.523 4.523 4.044 0.479 RESID 202 (F): C 176.984 176.984 176.492 0.492 RESID 202 (F): CA 55.453 55.453 60.224 -4.771 RESID 202 (F): CB 34.368 34.368 38.797 -4.429 RESID 203 (G): N 105.565 105.565 107.738 -2.173 RESID 203 (G): C 173.537 173.537 173.654 -0.117 RESID 203 (G): CA 46.927 46.927 45.807 1.120 RESID 204 (E): N 114.625 114.625 118.288 -3.663 RESID 204 (E): HA 4.474 4.474 4.356 0.118 RESID 204 (E): C 175.819 175.819 176.259 -0.440 RESID 204 (E): CA 55.343 55.343 55.599 -0.256 RESID 204 (E): CB 31.802 31.802 29.467 2.335 RESID 205 (R): N 120.645 120.645 118.077 2.568 RESID 205 (R): HA 4.474 4.474 3.907 0.567 RESID 205 (R): C 173.825 173.825 175.000 -1.175 RESID 205 (R): CA 54.214 54.214 56.217 -2.003 RESID 205 (R): CB 32.010 32.010 29.341 2.669 RESID 206 (D): N 116.772 116.772 121.284 -4.512 RESID 206 (D): HA 4.815 4.815 4.718 0.097 RESID 206 (D): C 175.551 175.551 175.999 -0.448 RESID 206 (D): CA 52.886 52.886 54.056 -1.170 RESID 206 (D): CB 42.347 42.347 41.795 0.552 RESID 207 (F): N 119.579 119.579 116.308 3.271 RESID 207 (F): HA 4.032 4.032 4.341 -0.309 RESID 207 (F): C 174.703 174.703 173.406 1.297 RESID 207 (F): CA 60.171 60.171 58.222 1.949 RESID 207 (F): CB 40.892 40.892 38.144 2.748 RESID 208 (T): N 116.552 116.552 121.004 -4.452 RESID 208 (T): HA 4.891 4.891 4.471 0.420 RESID 208 (T): C 173.413 173.413 173.304 0.109 RESID 208 (T): CA 57.953 57.953 59.396 -1.443 RESID 208 (T): CB 70.342 70.342 70.601 -0.259 RESID 209 (P): HA 4.251 4.251 4.624 -0.373 RESID 209 (P): C 177.241 177.241 177.893 -0.652 RESID 209 (P): CA 65.267 65.267 64.456 0.811 RESID 209 (P): CB 32.154 32.154 32.257 -0.103 RESID 210 (E): N 115.808 115.808 119.852 -4.044 RESID 210 (E): HA 3.852 3.852 4.133 -0.281 RESID 210 (E): C 179.293 179.293 178.699 0.594 RESID 210 (E): CA 61.174 61.174 59.313 1.861 RESID 210 (E): CB 28.343 28.343 28.781 -0.438 RESID 211 (L): N 117.946 117.946 120.805 -2.859 RESID 211 (L): HA 3.848 3.848 4.147 -0.299 RESID 211 (L): C 178.109 178.109 178.556 -0.447 RESID 211 (L): CA 57.588 57.588 58.268 -0.680 RESID 211 (L): CB 41.805 41.805 41.742 0.063 RESID 212 (G): N 106.403 106.403 105.897 0.506 RESID 212 (G): C 174.564 174.564 175.941 -1.377 RESID 212 (G): CA 48.868 48.868 47.031 1.837 RESID 213 (R): N 118.309 118.309 122.511 -4.202 RESID 213 (R): HA 2.890 2.890 4.299 -1.409 RESID 213 (R): C 179.327 179.327 178.314 1.013 RESID 213 (R): CA 59.772 59.772 59.369 0.403 RESID 213 (R): CB 29.460 29.460 30.364 -0.904 RESID 214 (W): N 118.741 118.741 120.987 -2.246 RESID 214 (W): HA 3.958 3.958 4.501 -0.543 RESID 214 (W): C 178.237 178.237 178.399 -0.162 RESID 214 (W): CA 62.810 62.810 58.971 3.840 RESID 214 (W): CB 30.051 30.051 30.178 -0.127 RESID 215 (L): N 117.952 117.952 121.572 -3.620 RESID 215 (L): HA 4.011 4.011 3.536 0.475 RESID 215 (L): C 178.146 178.146 177.772 0.374 RESID 215 (L): CA 58.689 58.689 58.064 0.625 RESID 215 (L): CB 42.080 42.080 41.396 0.684 RESID 216 (Y): N 117.989 117.989 117.368 0.621 RESID 216 (Y): HA 3.802 3.802 4.066 -0.264 RESID 216 (Y): C 176.129 176.129 177.461 -1.332 RESID 216 (Y): CA 62.616 62.616 61.670 0.946 RESID 216 (Y): CB 40.457 40.457 37.431 3.026 RESID 217 (A): N 119.701 119.701 121.748 -2.047 RESID 217 (A): HA 3.903 3.903 3.970 -0.067 RESID 217 (A): C 179.065 179.065 179.318 -0.253 RESID 217 (A): CA 55.265 55.265 54.918 0.347 RESID 217 (A): CB 20.303 20.303 17.563 2.740 RESID 218 (L): N 116.571 116.571 118.437 -1.866 RESID 218 (L): HA 4.018 4.018 3.824 0.194 RESID 218 (L): C 179.727 179.727 179.478 0.249 RESID 218 (L): CA 58.455 58.455 57.400 1.055 RESID 218 (L): CB 41.090 41.090 40.835 0.255 RESID 219 (L): N 117.767 117.767 119.590 -1.823 RESID 219 (L): HA 4.033 4.033 4.006 0.027 RESID 219 (L): C 179.957 179.957 179.363 0.594 RESID 219 (L): CA 58.289 58.289 57.967 0.323 RESID 219 (L): CB 41.198 41.198 40.958 0.240 RESID 220 (A): N 120.157 120.157 120.458 -0.301 RESID 220 (A): HA 3.634 3.634 4.050 -0.416 RESID 220 (A): C 177.257 177.257 177.985 -0.728 RESID 220 (A): CA 54.629 54.629 54.277 0.352 RESID 220 (A): CB 17.526 17.526 18.478 -0.952 RESID 221 (C): N 112.095 112.095 115.540 -3.445 RESID 221 (C): HA 4.215 4.215 4.383 -0.168 RESID 221 (C): C 175.443 175.443 174.644 0.799 RESID 221 (C): CA 60.730 60.730 58.162 2.568 RESID 221 (C): CB 29.176 29.176 28.646 0.530 RESID 222 (L): N 123.837 123.837 123.023 0.814 RESID 222 (L): HA 4.443 4.443 4.420 0.023 RESID 222 (L): C 176.700 176.700 176.103 0.597 RESID 222 (L): CA 55.541 55.541 55.089 0.452 RESID 222 (L): CB 43.127 43.127 43.798 -0.671 RESID 223 (E): N 127.156 127.156 124.036 3.120 RESID 223 (E): HA 4.287 4.287 4.555 -0.268 RESID 223 (E): C 175.048 175.048 177.913 -2.865 RESID 223 (E): CA 56.599 56.599 55.000 1.599 RESID 223 (E): CB 30.868 30.868 31.095 -0.227 RESID 224 (K): N 119.284 119.284 119.767 -0.483 RESID 224 (K): HA 4.442 4.442 4.075 0.367 RESID 224 (K): C 175.151 175.151 175.662 -0.511 RESID 224 (K): CA 54.211 54.211 59.557 -5.346 RESID 224 (K): CB 33.633 33.633 30.977 2.656 RESID 225 (P): HA 4.512 4.512 4.377 0.135 RESID 225 (P): C 175.713 175.713 175.999 -0.286 RESID 225 (P): CA 61.820 61.820 63.312 -1.492 RESID 225 (P): CB 34.313 34.313 32.060 2.253 RESID 226 (L): N 122.647 122.647 123.092 -0.445 RESID 226 (L): HA 4.365 4.365 4.677 -0.312 RESID 226 (L): C 178.558 178.558 176.941 1.617 RESID 226 (L): CA 55.079 55.079 53.939 1.140 RESID 226 (L): CB 42.583 42.583 43.645 -1.062 RESID 227 (L): N 125.533 125.533 124.272 1.261 RESID 227 (L): HA 4.563 4.563 4.729 -0.166 RESID 227 (L): C 176.406 176.406 176.890 -0.484 RESID 227 (L): CA 53.812 53.812 52.787 1.025 RESID 227 (L): CB 40.202 40.202 41.737 -1.535 RESID 228 (P): HA 4.295 4.295 4.132 0.163 RESID 228 (P): C 179.449 179.449 178.754 0.695 RESID 228 (P): CA 66.350 66.350 65.821 0.529 RESID 228 (P): CB 31.957 31.957 31.909 0.048 RESID 229 (E): N 116.897 116.897 117.717 -0.820 RESID 229 (E): HA 4.121 4.121 4.070 0.051 RESID 229 (E): C 178.771 178.771 178.399 0.372 RESID 229 (E): CA 59.886 59.886 59.803 0.083 RESID 229 (E): CB 28.516 28.516 29.298 -0.782 RESID 230 (A): N 121.490 121.490 121.448 0.042 RESID 230 (A): HA 4.063 4.063 4.095 -0.032 RESID 230 (A): C 178.464 178.464 179.796 -1.332 RESID 230 (A): CA 54.786 54.786 55.104 -0.318 RESID 230 (A): CB 19.294 19.294 18.131 1.163 RESID 231 (H): N 118.035 118.035 117.823 0.212 RESID 231 (H): HA 4.003 4.003 4.174 -0.171 RESID 231 (H): C 176.548 176.548 177.535 -0.987 RESID 231 (H): CA 60.035 60.035 59.532 0.503 RESID 231 (H): CB 30.636 30.636 30.214 0.422 RESID 232 (S): N 111.430 111.430 115.015 -3.585 RESID 232 (S): HA 4.055 4.055 4.158 -0.103 RESID 232 (S): C 177.604 177.604 176.599 1.005 RESID 232 (S): CA 61.562 61.562 62.037 -0.475 RESID 232 (S): CB 62.659 62.659 63.176 -0.517 RESID 233 (L): N 121.487 121.487 120.699 0.788 RESID 233 (L): HA 4.124 4.124 4.003 0.121 RESID 233 (L): C 179.954 179.954 178.403 1.551 RESID 233 (L): CA 57.882 57.882 57.884 -0.002 RESID 233 (L): CB 42.690 42.690 42.015 0.675 RESID 234 (I): N 113.730 113.730 115.667 -1.937 RESID 234 (I): HA 4.022 4.022 3.427 0.595 RESID 234 (I): C 177.628 177.628 177.653 -0.025 RESID 234 (I): CA 65.837 65.837 64.518 1.319 RESID 234 (I): CB 36.769 36.769 36.868 -0.099 RESID 235 (R): N 121.994 121.994 118.984 3.010 RESID 235 (R): HA 3.812 3.812 3.845 -0.033 RESID 235 (R): C 178.236 178.236 178.939 -0.703 RESID 235 (R): CA 60.358 60.358 59.626 0.732 RESID 236 (Q): N 119.391 119.391 118.383 1.008 RESID 236 (Q): HA 4.035 4.035 4.058 -0.023 RESID 236 (Q): C 178.759 178.759 178.577 0.182 RESID 236 (Q): CA 58.802 58.802 58.590 0.212 RESID 236 (Q): CB 28.119 28.119 28.617 -0.498 RESID 237 (L): N 121.178 121.178 117.097 4.081 RESID 237 (L): HA 4.347 4.347 4.137 0.210 RESID 237 (L): C 179.032 179.032 178.778 0.254 RESID 237 (L): CA 58.030 58.030 57.608 0.422 RESID 237 (L): CB 42.065 42.065 40.790 1.275 RESID 238 (A): N 121.754 121.754 122.231 -0.477 RESID 238 (A): HA 3.951 3.951 4.014 -0.063 RESID 238 (A): C 179.520 179.520 179.522 -0.002 RESID 238 (A): CA 55.894 55.894 54.731 1.163 RESID 238 (A): CB 18.162 18.162 18.342 -0.180 RESID 239 (R): N 118.120 118.120 117.724 0.396 RESID 239 (R): HA 4.010 4.010 4.010 0.000 RESID 239 (R): C 179.055 179.055 178.810 0.245 RESID 239 (R): CA 59.883 59.883 59.274 0.609 RESID 239 (R): CB 29.546 29.546 30.079 -0.533 RESID 240 (R): N 121.372 121.372 118.962 2.410 RESID 240 (R): C 178.491 178.491 178.474 0.017 RESID 240 (R): CA 57.808 57.808 59.345 -1.537 RESID 241 (C): N 116.184 116.184 117.373 -1.189 RESID 241 (C): HA 4.178 4.178 4.398 -0.220 RESID 241 (C): C 176.551 176.551 177.005 -0.454 RESID 241 (C): CA 64.845 64.845 61.590 3.255 RESID 241 (C): CB 27.364 27.364 26.329 1.035 RESID 242 (S): N 114.697 114.697 116.508 -1.811 RESID 242 (S): HA 3.986 3.986 4.062 -0.076 RESID 242 (S): CA 62.000 62.000 62.701 -0.701 RESID 242 (S): CB 62.769 62.769 63.127 -0.358 RESID 243 (E): N 122.380 122.380 121.015 1.365 RESID 243 (E): HA 4.023 4.023 4.050 -0.027 RESID 243 (E): C 179.484 179.484 178.885 0.599 RESID 243 (E): CA 59.394 59.394 58.974 0.420 RESID 243 (E): CB 30.009 30.009 29.261 0.748 RESID 244 (V): N 118.336 118.336 119.710 -1.374 RESID 244 (V): HA 3.723 3.723 3.764 -0.041 RESID 244 (V): C 178.304 178.304 178.405 -0.101 RESID 244 (V): CA 65.967 65.967 66.086 -0.119 RESID 244 (V): CB 31.601 31.601 31.161 0.440 RESID 245 (R): N 120.212 120.212 119.063 1.149 RESID 245 (R): HA 3.728 3.728 4.067 -0.339 RESID 245 (R): C 177.255 177.255 178.376 -1.121 RESID 245 (R): CA 59.586 59.586 58.747 0.839 RESID 245 (R): CB 30.794 30.794 29.783 1.011 RESID 246 (L): N 116.383 116.383 118.069 -1.686 RESID 246 (L): HA 4.189 4.189 4.048 0.141 RESID 246 (L): C 178.279 178.279 178.305 -0.026 RESID 246 (L): CA 56.764 56.764 56.263 0.501 RESID 246 (L): CB 42.330 42.330 41.791 0.539 RESID 247 (L): N 117.433 117.433 116.844 0.589 RESID 247 (L): HA 4.339 4.339 4.239 0.100 RESID 247 (L): C 177.930 177.930 177.592 0.338 RESID 247 (L): CA 55.024 55.024 55.520 -0.497 RESID 247 (L): CB 42.254 42.254 42.489 -0.235 RESID 248 (V): N 118.009 118.009 119.824 -1.815 RESID 248 (V): HA 4.007 4.007 3.776 0.231 RESID 248 (V): C 176.093 176.093 175.918 0.175 RESID 248 (V): CA 62.753 62.753 64.052 -1.299 RESID 248 (V): CB 32.142 32.142 32.214 -0.072 RESID 249 (D): N 123.889 123.889 123.546 0.343 RESID 249 (D): HA 4.639 4.639 4.646 -0.007 RESID 249 (D): C 176.171 176.171 176.068 0.103 RESID 249 (D): CA 55.031 55.031 55.328 -0.297 RESID 249 (D): CB 42.089 42.089 41.342 0.747 RESID 250 (S): N 113.509 113.509 115.742 -2.233 RESID 250 (S): HA 4.592 4.592 4.632 -0.040 RESID 250 (S): C 174.673 174.673 173.931 0.742 RESID 250 (S): CA 57.626 57.626 57.258 0.367 RESID 250 (S): CB 64.536 64.536 64.443 0.093 RESID 251 (K): N 123.089 123.089 125.224 -2.135 RESID 251 (K): HA 4.065 4.065 4.012 0.053 RESID 251 (K): C 175.837 175.837 177.085 -1.248 RESID 251 (K): CA 57.490 57.490 58.484 -0.994 RESID 251 (K): CB 32.100 32.100 32.662 -0.562 RESID 252 (D): N 117.431 117.431 114.240 3.191 RESID 252 (D): HA 4.624 4.624 4.555 0.069 RESID 252 (D): C 175.468 175.468 176.380 -0.912 RESID 252 (D): CA 54.110 54.110 54.386 -0.276 RESID 252 (D): CB 41.098 41.098 40.559 0.539 RESID 253 (D): N 122.247 122.247 120.319 1.928 RESID 253 (D): HA 4.452 4.452 4.192 0.260 RESID 253 (D): CA 55.120 55.120 56.812 -1.692 RESID 253 (D): CB 43.601 43.601 40.590 3.011 RESID 254 (E): N 126.031 126.031 115.028 11.003 RESID 254 (E): CA 58.628 58.628 56.958 1.670 RESID 254 (E): CB 29.695 29.695 30.156 -0.461 RESID 255 (R): N 119.113 119.113 119.922 -0.809 RESID 255 (R): HA 4.187 4.187 4.464 -0.277 RESID 255 (R): C 177.334 177.334 177.305 0.029 RESID 255 (R): CA 58.540 58.540 57.530 1.010 RESID 256 (V): N 116.595 116.595 122.161 -5.566 RESID 256 (V): HA 3.325 3.325 3.665 -0.340 RESID 256 (V): CA 69.497 69.497 68.343 1.154 RESID 256 (V): CB 29.501 29.501 30.057 -0.556 RESID 257 (P): HA 3.578 3.578 4.109 -0.531 RESID 257 (P): C 177.704 177.704 178.177 -0.473 RESID 257 (P): CA 66.171 66.171 66.640 -0.469 RESID 257 (P): CB 31.669 31.669 30.722 0.947 RESID 258 (A): N 117.252 117.252 119.871 -2.619 RESID 258 (A): HA 3.950 3.950 4.106 -0.156 RESID 258 (A): C 179.046 179.046 180.142 -1.096 RESID 258 (A): CA 55.122 55.122 54.999 0.123 RESID 258 (A): CB 21.015 21.015 18.209 2.806 RESID 259 (L): N 117.741 117.741 119.106 -1.365 RESID 259 (L): HA 3.759 3.759 3.894 -0.135 RESID 259 (L): C 178.676 178.676 179.133 -0.457 RESID 259 (L): CA 58.027 58.027 58.240 -0.213 RESID 259 (L): CB 41.256 41.256 41.850 -0.594 RESID 260 (N): N 116.085 116.085 117.198 -1.113 RESID 260 (N): HA 4.182 4.182 4.375 -0.193 RESID 260 (N): C 178.872 178.872 177.735 1.137 RESID 260 (N): CA 55.750 55.750 56.411 -0.661 RESID 260 (N): CB 37.615 37.615 38.337 -0.722 RESID 261 (L): N 122.547 122.547 121.014 1.533 RESID 261 (L): HA 4.163 4.163 4.144 0.019 RESID 261 (L): C 176.074 176.074 178.127 -2.053 RESID 261 (L): CA 54.422 54.422 57.855 -3.433 RESID 261 (L): CB 41.084 41.084 42.099 -1.015 RESID 262 (L): N 118.924 118.924 119.272 -0.348 RESID 262 (L): HA 3.913 3.913 4.108 -0.195 RESID 262 (L): C 178.947 178.947 178.423 0.524 RESID 262 (L): CA 58.994 58.994 57.542 1.452 RESID 262 (L): CB 42.038 42.038 41.461 0.577 RESID 263 (I): N 117.776 117.776 118.201 -0.425 RESID 263 (I): HA 3.429 3.429 3.774 -0.345 RESID 263 (I): C 178.496 178.496 177.616 0.880 RESID 263 (I): CA 66.981 66.981 64.001 2.979 RESID 263 (I): CB 39.130 39.130 36.605 2.525 RESID 264 (C): N 121.278 121.278 119.535 1.743 RESID 264 (C): HA 4.395 4.395 4.055 0.340 RESID 264 (C): C 176.124 176.124 176.626 -0.502 RESID 264 (C): CA 61.571 61.571 62.338 -0.767 RESID 264 (C): CB 25.955 25.955 26.912 -0.957 RESID 265 (L): N 118.506 118.506 121.418 -2.912 RESID 265 (L): HA 3.963 3.963 3.925 0.038 RESID 265 (L): C 180.274 180.274 178.857 1.417 RESID 265 (L): CA 58.427 58.427 57.788 0.639 RESID 265 (L): CB 40.785 40.785 41.743 -0.958 RESID 266 (V): N 118.351 118.351 118.423 -0.072 RESID 266 (V): HA 3.813 3.813 3.645 0.168 RESID 266 (V): CA 68.205 68.205 66.872 1.333 RESID 266 (V): CB 32.256 32.256 31.539 0.717 RESID 267 (S): N 112.360 112.360 115.218 -2.858 RESID 267 (S): HA 4.051 4.051 4.196 -0.145 RESID 267 (S): C 175.589 175.589 176.846 -1.257 RESID 267 (S): CA 60.618 60.618 62.117 -1.499 RESID 267 (S): CB 63.778 63.778 62.439 1.339 RESID 268 (R): N 116.867 116.867 121.021 -4.154 RESID 268 (R): HA 4.580 4.580 4.207 0.373 RESID 268 (R): C 177.681 177.681 178.521 -0.840 RESID 268 (R): CA 56.455 56.455 58.765 -2.310 RESID 268 (R): CB 31.050 31.050 30.498 0.552 RESID 269 (Y): N 119.113 119.113 120.316 -1.203 RESID 269 (Y): HA 4.297 4.297 4.188 0.109 RESID 269 (Y): C 175.992 175.992 176.867 -0.875 RESID 269 (Y): CA 61.927 61.927 60.926 1.001 RESID 269 (Y): CB 39.007 39.007 38.655 0.352 RESID 270 (F): N 113.253 113.253 115.083 -1.830 RESID 270 (F): HA 4.473 4.473 4.221 0.252 RESID 270 (F): C 175.642 175.642 174.972 0.670 RESID 270 (F): CA 59.203 59.203 60.561 -1.358 RESID 270 (F): CB 38.372 38.372 39.655 -1.283 RESID 271 (D): N 112.615 112.615 118.429 -5.814 RESID 271 (D): HA 4.346 4.346 4.334 0.012 RESID 271 (D): C 175.421 175.421 175.129 0.292 RESID 271 (D): CA 56.329 56.329 55.235 1.094 RESID 271 (D): CB 39.489 39.489 39.399 0.090 RESID 272 (Q): N 118.604 118.604 118.557 0.047 RESID 272 (Q): HA 4.756 4.756 4.593 0.163 RESID 272 (Q): C 176.580 176.580 176.578 0.002 RESID 272 (Q): CA 52.056 52.056 54.898 -2.842 RESID 272 (Q): CB 26.224 26.224 28.445 -2.221 RESID 273 (R): N 120.769 120.769 123.710 -2.941 RESID 273 (R): HA 3.877 3.877 4.014 -0.137 RESID 273 (R): C 177.294 177.294 175.875 1.419 RESID 273 (R): CA 59.150 59.150 58.362 0.788 RESID 273 (R): CB 30.249 30.249 29.484 0.765 RESID 274 (D): N 116.531 116.531 118.659 -2.128 RESID 274 (D): HA 4.394 4.394 4.559 -0.165 RESID 274 (D): C 176.287 176.287 176.847 -0.560 RESID 274 (D): CA 55.013 55.013 55.727 -0.714 RESID 274 (D): CB 38.743 38.743 40.832 -2.089 RESID 275 (L): N 119.449 119.449 120.316 -0.867 RESID 275 (L): HA 4.422 4.422 4.320 0.102 RESID 275 (L): C 175.775 175.775 176.206 -0.431 RESID 275 (L): CA 53.986 53.986 54.549 -0.563 RESID 275 (L): CB 41.189 41.189 42.846 -1.657 RESID 276 (A): N 120.138 120.138 121.636 -1.498 RESID 276 (A): HA 4.193 4.193 4.078 0.115 RESID 276 (A): C 178.151 178.151 177.482 0.669 RESID 276 (A): CA 52.193 52.193 52.673 -0.480 RESID 276 (A): CB 19.789 19.789 19.674 0.115 RESID 277 (D): N 120.481 120.481 122.354 -1.873 RESID 277 (D): HA 4.675 4.675 4.307 0.368 RESID 277 (D): C 175.832 175.832 177.003 -1.171 RESID 277 (D): CA 54.497 54.497 56.297 -1.800 RESID 277 (D): CB 41.128 41.128 40.870 0.258 RESID 278 (E): N 125.411 125.411 118.779 6.632 RESID 278 (E): HA 4.724 4.724 4.328 0.396 RESID 278 (E): C 174.468 174.468 175.717 -1.249 RESID 278 (E): CA 53.412 53.412 55.234 -1.822 RESID 278 (E): CB 30.265 30.265 30.051 0.214 RESID 279 (P): HA 4.401 4.401 4.406 -0.005 RESID 279 (P): C 176.774 176.774 176.656 0.118 RESID 279 (P): CA 63.222 63.222 64.456 -1.234 RESID 279 (P): CB 32.237 32.237 32.339 -0.102 RESID 280 (S): N 115.767 115.767 109.390 6.377 RESID 280 (S): HA 4.400 4.400 4.494 -0.094 RESID 280 (S): C 174.367 174.367 173.395 0.972 RESID 280 (S): CA 58.311 58.311 59.156 -0.845 RESID 280 (S): CB 63.731 63.731 63.243 0.488 RESID 281 (L): N 123.948 123.948 122.367 1.581 RESID 281 (L): HA 4.376 4.376 4.636 -0.260 RESID 281 (L): C 176.913 176.913 175.880 1.033 RESID 281 (L): CA 55.022 55.022 55.045 -0.023 RESID 281 (L): CB 42.499 42.499 42.880 -0.381 RESID 282 (E): N 121.552 121.552 116.302 5.250 RESID 282 (E): HA 4.247 4.247 4.085 0.162 RESID 282 (E): C 174.914 174.914 175.810 -0.896 RESID 282 (E): CA 56.369 56.369 57.753 -1.384 RESID 282 (E): CB 30.657 30.657 27.857 2.800 N HA C CA CB H RESID 97 (S): -0.255 -0.005 -1.362 -4.733 1.551 ----- RESID 98 (P): ----- -0.032 0.088 -0.051 1.838 ----- RESID 99 (T): -3.112 0.360 -0.009 -2.966 2.307 ----- RESID 100 (L): -0.073 0.060 1.100 0.367 -0.433 ----- RESID 101 (Q): -0.141 -0.178 -0.921 0.964 -0.041 ----- RESID 102 (W): 0.526 -0.257 -0.016 1.959 -0.064 ----- RESID 103 (Q): -0.504 0.115 -0.627 0.821 -0.633 ----- RESID 104 (Q): -1.518 -0.053 1.007 0.114 -0.524 ----- RESID 105 (Q): 3.590 0.156 0.527 -0.132 -0.000 ----- RESID 106 (Q): -1.127 -0.223 1.964 -1.355 -2.679 ----- RESID 107 (V): 4.671 -0.198 -0.553 1.803 0.244 ----- RESID 108 (A): 1.564 0.354 1.707 -0.045 -0.014 ----- RESID 109 (Q): -0.463 0.044 0.549 0.222 -0.441 ----- RESID 110 (F): -0.135 0.297 -0.485 -0.966 0.930 ----- RESID 111 (S): -0.176 -0.315 0.309 0.438 0.002 ----- RESID 112 (T): -1.221 -0.123 -0.512 0.096 -0.280 ----- RESID 113 (V): 3.132 0.225 1.103 0.428 0.405 ----- RESID 114 (R): 0.260 -0.281 0.525 0.560 0.696 ----- RESID 115 (Q): 1.618 0.025 0.571 0.895 0.416 ----- RESID 116 (N): 1.391 0.126 0.439 -0.057 -0.925 ----- RESID 117 (V): 3.243 -0.107 1.037 0.646 -0.102 ----- RESID 118 (N): -1.554 -0.129 0.363 0.579 0.443 ----- RESID 119 (K): -1.249 0.054 -0.227 -0.011 0.993 ----- RESID 120 (H): -3.760 0.333 -1.388 -0.720 1.557 ----- RESID 121 (R): 1.643 0.126 -0.323 0.473 0.294 ----- RESID 122 (S): 0.190 -0.195 -0.479 0.991 -0.455 ----- RESID 123 (H): -0.986 -0.260 0.810 0.264 -0.141 ----- RESID 124 (W): 0.352 0.397 -0.110 1.282 0.552 ----- RESID 125 (K): -2.011 -0.050 -0.741 0.188 -0.318 ----- RESID 126 (S): -2.146 -0.161 -0.475 0.949 0.544 ----- RESID 127 (Q): -0.866 -0.156 -0.030 -1.472 -0.001 ----- RESID 128 (Q): 4.545 -0.252 -1.379 -0.115 0.740 ----- RESID 129 (L): 4.363 0.400 0.475 -2.790 1.706 ----- RESID 130 (D): 9.317 -0.201 1.314 1.473 -0.020 ----- RESID 131 (S): 2.752 -0.119 0.536 0.215 -0.679 ----- RESID 132 (N): 4.069 -0.020 0.236 1.119 -0.629 ----- RESID 133 (V): 3.263 0.199 0.523 -1.236 0.207 ----- RESID 134 (T): 6.250 -0.364 -0.165 -1.250 -0.183 ----- RESID 135 (M): 3.012 -1.343 -0.344 1.490 0.101 ----- RESID 136 (P): ----- 0.281 -0.353 -2.192 -0.738 ----- RESID 137 (K): 9.854 1.130 3.465 0.254 0.235 ----- RESID 138 (S): 3.136 -0.491 -0.312 1.862 -0.344 ----- RESID 139 (E): -1.954 0.148 0.002 0.128 0.021 ----- RESID 140 (D): 1.813 -0.251 -1.974 -1.595 -1.854 ----- RESID 141 (E): 6.396 -1.753 -0.355 -1.535 0.013 ----- RESID 142 (E): -3.505 0.061 0.608 -0.297 0.820 ----- RESID 143 (G): 0.590 ----- 1.734 1.440 ----- ----- RESID 144 (W): -0.723 -0.347 -0.061 3.531 0.566 ----- RESID 145 (K): 0.354 -0.377 -1.221 1.015 0.078 ----- RESID 146 (K): -1.484 -0.302 0.793 0.498 0.317 ----- RESID 147 (F): 1.972 -0.152 -1.641 1.070 0.909 ----- RESID 148 (C): -4.725 -0.232 -0.539 0.257 0.008 ----- RESID 149 (L): -6.503 0.848 -0.101 -1.296 -0.431 ----- RESID 150 (G): 3.190 ----- 0.332 0.511 ----- ----- RESID 151 (E): -0.678 ----- ----- ----- ----- ----- RESID 152 (K): ----- 0.130 0.416 0.024 0.013 ----- RESID 153 (L): 4.060 0.305 0.395 -1.269 1.110 ----- RESID 154 (C): -0.945 0.401 -1.410 -1.540 -0.000 ----- RESID 155 (A): 4.182 0.178 -0.496 0.117 0.541 ----- RESID 156 (D): -0.270 0.211 -0.583 -1.400 0.008 ----- RESID 157 (G): 2.963 ----- 1.274 -0.080 ----- ----- RESID 158 (A): 3.216 -0.107 0.259 1.119 -0.631 ----- RESID 159 (V): -1.414 0.527 -0.675 -3.413 1.338 ----- RESID 160 (G): 7.319 ----- -2.230 -0.944 ----- ----- RESID 161 (P): ----- 0.094 0.756 0.735 2.113 ----- RESID 162 (A): 3.376 0.380 0.608 -0.129 0.729 ----- RESID 163 (T): -3.057 0.166 -1.877 -0.941 0.622 ----- RESID 164 (N): 1.607 0.070 -0.652 -0.159 0.063 ----- RESID 165 (E): 3.096 0.330 1.299 -0.412 1.934 ----- RESID 166 (S): 2.579 0.546 -1.138 -3.007 0.590 ----- RESID 167 (P): ----- 0.150 0.041 -0.141 -0.286 ----- RESID 168 (G): 3.518 ----- -0.158 0.573 ----- ----- RESID 169 (I): -1.342 -0.253 0.040 -1.538 -0.088 ----- RESID 170 (D): 8.779 -0.038 -1.118 -1.329 0.435 ----- RESID 171 (Y): 1.143 -0.150 -0.171 -1.924 -1.048 ----- RESID 172 (V): 4.409 -0.137 ----- 0.818 0.828 ----- RESID 173 (Q): 3.994 -0.303 ----- 2.612 0.577 ----- RESID 174 (I): -5.624 0.035 -1.072 0.782 0.334 ----- RESID 175 (G): 2.947 ----- -1.753 -1.415 ----- ----- RESID 176 (F): -0.822 -0.464 2.189 ----- 0.941 ----- RESID 178 (P): ----- ----- -1.487 -1.662 -6.351 ----- RESID 179 (L): 2.546 -0.755 0.708 0.550 -4.236 ----- RESID 180 (L): 8.865 -0.317 ----- 1.262 -1.694 ----- RESID 181 (S): ----- ----- -1.652 0.371 -0.476 ----- RESID 182 (I): -1.682 0.379 0.070 -0.466 1.395 ----- RESID 183 (V): -7.613 0.437 2.832 -0.681 -0.532 ----- RESID 184 (S): 2.659 -0.055 -1.350 1.768 0.111 ----- RESID 185 (R): -4.437 -0.091 -0.316 -0.110 0.554 ----- RESID 186 (M): -0.128 0.006 -0.132 0.597 2.017 ----- RESID 187 (N): 2.408 0.055 -1.673 -1.668 -1.968 ----- RESID 188 (Q): -5.998 -0.147 1.266 -0.374 -0.375 ----- RESID 189 (A): 2.807 -0.097 0.832 0.009 -0.014 ----- RESID 190 (T): 1.300 -0.245 -1.909 1.366 -0.393 ----- RESID 191 (V): 0.982 -0.354 -0.476 1.500 0.513 ----- RESID 192 (T): -3.730 -0.542 -1.164 0.782 -0.480 ----- RESID 193 (S): -0.163 -0.624 -2.853 1.137 5.060 ----- RESID 194 (V): -1.894 -0.869 1.031 0.697 -1.731 ----- RESID 195 (L): 1.204 -0.291 0.576 1.078 -0.114 ----- RESID 196 (E): 3.488 0.382 -0.429 0.634 -1.501 ----- RESID 197 (Y): -0.333 0.416 2.153 -3.866 -1.967 ----- RESID 198 (L): 0.532 0.517 0.699 -0.251 -0.096 ----- RESID 199 (S): 1.339 0.147 1.113 1.190 -0.373 ----- RESID 200 (N): 3.249 -0.030 1.964 0.552 -1.415 ----- RESID 201 (W): 3.231 0.090 0.867 1.764 -0.172 ----- RESID 202 (F): -0.371 0.479 0.492 -4.771 -4.429 ----- RESID 203 (G): -2.173 ----- -0.117 1.120 ----- ----- RESID 204 (E): -3.663 0.118 -0.440 -0.256 2.335 ----- RESID 205 (R): 2.568 0.567 -1.175 -2.003 2.669 ----- RESID 206 (D): -4.512 0.097 -0.448 -1.170 0.552 ----- RESID 207 (F): 3.271 -0.309 1.297 1.949 2.748 ----- RESID 208 (T): -4.452 0.420 0.109 -1.443 -0.259 ----- RESID 209 (P): ----- -0.373 -0.652 0.811 -0.103 ----- RESID 210 (E): -4.044 -0.281 0.594 1.861 -0.438 ----- RESID 211 (L): -2.859 -0.299 -0.447 -0.680 0.063 ----- RESID 212 (G): 0.506 ----- -1.377 1.837 ----- ----- RESID 213 (R): -4.202 -1.409 1.013 0.403 -0.904 ----- RESID 214 (W): -2.246 -0.543 -0.162 3.840 -0.127 ----- RESID 215 (L): -3.620 0.475 0.374 0.625 0.684 ----- RESID 216 (Y): 0.621 -0.264 -1.332 0.946 3.026 ----- RESID 217 (A): -2.047 -0.067 -0.253 0.347 2.740 ----- RESID 218 (L): -1.866 0.194 0.249 1.055 0.255 ----- RESID 219 (L): -1.823 0.027 0.594 0.323 0.240 ----- RESID 220 (A): -0.301 -0.416 -0.728 0.352 -0.952 ----- RESID 221 (C): -3.445 -0.168 0.799 2.568 0.530 ----- RESID 222 (L): 0.814 0.023 0.597 0.452 -0.671 ----- RESID 223 (E): 3.120 -0.268 -2.865 1.599 -0.227 ----- RESID 224 (K): -0.483 0.367 -0.511 -5.346 2.656 ----- RESID 225 (P): ----- 0.135 -0.286 -1.492 2.253 ----- RESID 226 (L): -0.445 -0.312 1.617 1.140 -1.062 ----- RESID 227 (L): 1.261 -0.166 -0.484 1.025 -1.535 ----- RESID 228 (P): ----- 0.163 0.695 0.529 0.048 ----- RESID 229 (E): -0.820 0.051 0.372 0.083 -0.782 ----- RESID 230 (A): 0.042 -0.032 -1.332 -0.318 1.163 ----- RESID 231 (H): 0.212 -0.171 -0.987 0.503 0.422 ----- RESID 232 (S): -3.585 -0.103 1.005 -0.475 -0.517 ----- RESID 233 (L): 0.788 0.121 1.551 -0.002 0.675 ----- RESID 234 (I): -1.937 0.595 -0.025 1.319 -0.099 ----- RESID 235 (R): 3.010 -0.033 -0.703 0.732 ----- ----- RESID 236 (Q): 1.008 -0.023 0.182 0.212 -0.498 ----- RESID 237 (L): 4.081 0.210 0.254 0.422 1.275 ----- RESID 238 (A): -0.477 -0.063 -0.002 1.163 -0.180 ----- RESID 239 (R): 0.396 0.000 0.245 0.609 -0.533 ----- RESID 240 (R): 2.410 ----- 0.017 -1.537 ----- ----- RESID 241 (C): -1.189 -0.220 -0.454 3.255 1.035 ----- RESID 242 (S): -1.811 -0.076 ----- -0.701 -0.358 ----- RESID 243 (E): 1.365 -0.027 0.599 0.420 0.748 ----- RESID 244 (V): -1.374 -0.041 -0.101 -0.119 0.440 ----- RESID 245 (R): 1.149 -0.339 -1.121 0.839 1.011 ----- RESID 246 (L): -1.686 0.141 -0.026 0.501 0.539 ----- RESID 247 (L): 0.589 0.100 0.338 -0.497 -0.235 ----- RESID 248 (V): -1.815 0.231 0.175 -1.299 -0.072 ----- RESID 249 (D): 0.343 -0.007 0.103 -0.297 0.747 ----- RESID 250 (S): -2.233 -0.040 0.742 0.367 0.093 ----- RESID 251 (K): -2.135 0.053 -1.248 -0.994 -0.562 ----- RESID 252 (D): 3.191 0.069 -0.912 -0.276 0.539 ----- RESID 253 (D): 1.928 0.260 ----- -1.692 3.011 ----- RESID 254 (E): 11.003 ----- ----- 1.670 -0.461 ----- RESID 255 (R): -0.809 -0.277 0.029 1.010 ----- ----- RESID 256 (V): -5.566 -0.340 ----- 1.154 -0.556 ----- RESID 257 (P): ----- -0.531 -0.473 -0.469 0.947 ----- RESID 258 (A): -2.619 -0.156 -1.096 0.123 2.806 ----- RESID 259 (L): -1.365 -0.135 -0.457 -0.213 -0.594 ----- RESID 260 (N): -1.113 -0.193 1.137 -0.661 -0.722 ----- RESID 261 (L): 1.533 0.019 -2.053 -3.433 -1.015 ----- RESID 262 (L): -0.348 -0.195 0.524 1.452 0.577 ----- RESID 263 (I): -0.425 -0.345 0.880 2.979 2.525 ----- RESID 264 (C): 1.743 0.340 -0.502 -0.767 -0.957 ----- RESID 265 (L): -2.912 0.038 1.417 0.639 -0.958 ----- RESID 266 (V): -0.072 0.168 ----- 1.333 0.717 ----- RESID 267 (S): -2.858 -0.145 -1.257 -1.499 1.339 ----- RESID 268 (R): -4.154 0.373 -0.840 -2.310 0.552 ----- RESID 269 (Y): -1.203 0.109 -0.875 1.001 0.352 ----- RESID 270 (F): -1.830 0.252 0.670 -1.358 -1.283 ----- RESID 271 (D): -5.814 0.012 0.292 1.094 0.090 ----- RESID 272 (Q): 0.047 0.163 0.002 -2.842 -2.221 ----- RESID 273 (R): -2.941 -0.137 1.419 0.788 0.765 ----- RESID 274 (D): -2.128 -0.165 -0.560 -0.714 -2.089 ----- RESID 275 (L): -0.867 0.102 -0.431 -0.563 -1.657 ----- RESID 276 (A): -1.498 0.115 0.669 -0.480 0.115 ----- RESID 277 (D): -1.873 0.368 -1.171 -1.800 0.258 ----- RESID 278 (E): 6.632 0.396 -1.249 -1.822 0.214 ----- RESID 279 (P): ----- -0.005 0.118 -1.234 -0.102 ----- RESID 280 (S): 6.377 -0.094 0.972 -0.845 0.488 ----- RESID 281 (L): 1.581 -0.260 1.033 -0.023 -0.381 ----- RESID 282 (E): 5.250 0.162 -0.896 -1.384 2.800 ----- DATA CS_STAT_INFO N RMS: 3.229 ppm Count: 173 Average Difference: -0.366 +/- 3.217 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 181 Average Difference: 0.014 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 1.027 ppm Count: 177 Average Difference: 0.050 +/- 1.029 ppm DATA CS_STAT_INFO CA RMS: 1.443 ppm Count: 184 Average Difference: 0.027 +/- 1.446 ppm DATA CS_STAT_INFO CB RMS: 1.319 ppm Count: 174 Average Difference: -0.126 +/- 1.317 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 96 (Y): HA 4.500 4.500 3.857 0.643 RESID 96 (Y): C 175.185 175.185 176.325 -1.140 RESID 96 (Y): CA 57.577 57.577 59.953 -2.376 RESID 96 (Y): CB 38.975 38.975 36.952 2.023 RESID 97 (S): N 117.165 117.165 115.480 1.685 RESID 97 (S): HA 4.445 4.445 4.293 0.152 RESID 97 (S): C 172.747 172.747 174.036 -1.289 RESID 97 (S): CA 56.428 56.428 62.628 -6.200 RESID 97 (S): CB 63.554 63.554 62.330 1.224 RESID 98 (P): HA 4.608 4.608 4.315 0.293 RESID 98 (P): C 177.281 177.281 179.103 -1.822 RESID 98 (P): CA 62.243 62.243 65.780 -3.537 RESID 98 (P): CB 32.637 32.637 31.601 1.036 RESID 99 (T): N 113.440 113.440 113.345 0.095 RESID 99 (T): HA 4.243 4.243 4.481 -0.238 RESID 99 (T): C 175.850 175.850 176.216 -0.366 RESID 99 (T): CA 61.853 61.853 65.894 -4.041 RESID 99 (T): CB 70.651 70.651 68.722 1.929 RESID 100 (L): N 122.812 122.812 120.534 2.278 RESID 100 (L): HA 4.096 4.096 3.790 0.306 RESID 100 (L): C 179.152 179.152 178.174 0.978 RESID 100 (L): CA 58.127 58.127 57.473 0.654 RESID 100 (L): CB 41.270 41.270 41.710 -0.440 RESID 101 (Q): N 117.908 117.908 118.489 -0.581 RESID 101 (Q): HA 4.126 4.126 3.944 0.182 RESID 101 (Q): C 178.219 178.219 178.517 -0.298 RESID 101 (Q): CA 59.803 59.803 58.781 1.022 RESID 101 (Q): CB 28.137 28.137 27.950 0.187 RESID 102 (W): N 121.784 121.784 118.498 3.286 RESID 102 (W): HA 4.155 4.155 4.384 -0.229 RESID 102 (W): C 178.685 178.685 178.652 0.033 RESID 102 (W): CA 62.579 62.579 58.218 4.361 RESID 102 (W): CB 29.029 29.029 28.351 0.678 RESID 103 (Q): N 117.024 117.024 120.079 -3.055 RESID 103 (Q): HA 3.980 3.980 3.023 0.957 RESID 103 (Q): C 178.050 178.050 178.491 -0.441 RESID 103 (Q): CA 60.048 60.048 58.090 1.958 RESID 103 (Q): CB 27.808 27.808 27.286 0.522 RESID 104 (Q): N 117.440 117.440 117.947 -0.507 RESID 104 (Q): HA 3.918 3.918 3.902 0.016 RESID 104 (Q): C 179.675 179.675 178.004 1.671 RESID 104 (Q): CA 59.003 59.003 58.835 0.168 RESID 104 (Q): CB 28.017 28.017 28.152 -0.135 RESID 105 (Q): N 120.643 120.643 118.822 1.821 RESID 105 (Q): HA 4.048 4.048 3.926 0.122 RESID 105 (Q): C 178.973 178.973 178.204 0.769 RESID 105 (Q): CA 58.756 58.756 58.816 -0.060 RESID 105 (Q): CB 27.881 27.881 27.382 0.499 RESID 106 (Q): N 117.528 117.528 119.401 -1.873 RESID 106 (Q): HA 3.899 3.899 4.107 -0.208 RESID 106 (Q): C 180.383 180.383 178.325 2.058 RESID 106 (Q): CA 57.248 57.248 58.615 -1.367 RESID 106 (Q): CB 25.974 25.974 28.452 -2.478 RESID 107 (V): N 122.091 122.091 120.649 1.442 RESID 107 (V): HA 3.510 3.510 3.827 -0.317 RESID 107 (V): C 177.335 177.335 177.893 -0.558 RESID 107 (V): CA 67.461 67.461 64.983 2.478 RESID 107 (V): CB 31.668 31.668 31.166 0.502 RESID 108 (A): N 123.158 123.158 120.943 2.215 RESID 108 (A): HA 4.214 4.214 3.926 0.288 RESID 108 (A): C 181.095 181.095 179.479 1.616 RESID 108 (A): CA 55.399 55.399 55.375 0.024 RESID 108 (A): CB 17.894 17.894 18.080 -0.186 RESID 109 (Q): N 117.356 117.356 118.117 -0.761 RESID 109 (Q): HA 4.130 4.130 4.120 0.010 RESID 109 (Q): C 178.527 178.527 177.902 0.625 RESID 109 (Q): CA 58.554 58.554 58.511 0.043 RESID 109 (Q): CB 28.292 28.292 28.572 -0.280 RESID 110 (F): N 121.228 121.228 120.655 0.573 RESID 110 (F): HA 4.414 4.414 4.191 0.223 RESID 110 (F): C 177.032 177.032 177.480 -0.448 RESID 110 (F): CA 60.296 60.296 61.151 -0.855 RESID 110 (F): CB 39.876 39.876 39.091 0.785 RESID 111 (S): N 113.322 113.322 114.017 -0.695 RESID 111 (S): HA 3.831 3.831 4.389 -0.558 RESID 111 (S): C 177.382 177.382 176.889 0.493 RESID 111 (S): CA 62.141 62.141 62.184 -0.042 RESID 111 (S): CB 62.815 62.815 62.798 0.017 RESID 112 (T): N 118.330 118.330 119.456 -1.126 RESID 112 (T): HA 3.919 3.919 4.315 -0.396 RESID 112 (T): C 176.028 176.028 176.660 -0.632 RESID 112 (T): CA 66.668 66.668 65.958 0.710 RESID 112 (T): CB 68.590 68.590 68.877 -0.287 RESID 113 (V): N 124.537 124.537 120.927 3.610 RESID 113 (V): HA 3.634 3.634 3.562 0.072 RESID 113 (V): C 178.449 178.449 177.891 0.558 RESID 113 (V): CA 67.193 67.193 66.342 0.851 RESID 113 (V): CB 31.856 31.856 30.871 0.985 RESID 114 (R): N 118.481 118.481 118.350 0.131 RESID 114 (R): HA 3.533 3.533 3.918 -0.385 RESID 114 (R): C 179.350 179.350 178.780 0.570 RESID 114 (R): CA 60.002 60.002 59.168 0.834 RESID 114 (R): CB 30.391 30.391 29.581 0.810 RESID 115 (Q): N 119.179 119.179 117.670 1.509 RESID 115 (Q): HA 4.089 4.089 4.050 0.039 RESID 115 (Q): C 178.700 178.700 178.036 0.664 RESID 115 (Q): CA 58.828 58.828 58.646 0.182 RESID 115 (Q): CB 28.230 28.230 28.245 -0.015 RESID 116 (N): N 120.054 120.054 117.779 2.275 RESID 116 (N): HA 4.334 4.334 4.565 -0.231 RESID 116 (N): C 178.100 178.100 177.296 0.804 RESID 116 (N): CA 56.052 56.052 56.077 -0.025 RESID 116 (N): CB 37.526 37.526 38.144 -0.618 RESID 117 (V): N 122.251 122.251 117.064 5.187 RESID 117 (V): HA 3.699 3.699 3.655 0.044 RESID 117 (V): C 178.103 178.103 177.588 0.515 RESID 117 (V): CA 66.907 66.907 65.863 1.044 RESID 117 (V): CB 31.575 31.575 31.682 -0.107 RESID 118 (N): N 116.050 116.050 118.030 -1.980 RESID 118 (N): HA 4.434 4.434 4.573 -0.139 RESID 118 (N): C 178.086 178.086 177.024 1.062 RESID 118 (N): CA 56.501 56.501 56.085 0.416 RESID 118 (N): CB 38.954 38.954 38.396 0.558 RESID 119 (K): N 119.425 119.425 119.780 -0.355 RESID 119 (K): HA 4.043 4.043 3.957 0.086 RESID 119 (K): C 178.586 178.586 179.503 -0.917 RESID 119 (K): CA 59.138 59.138 59.802 -0.664 RESID 119 (K): CB 32.884 32.884 32.355 0.529 RESID 120 (H): N 114.200 114.200 117.289 -3.089 RESID 120 (H): HA 5.122 5.122 4.707 0.415 RESID 120 (H): C 175.955 175.955 177.511 -1.556 RESID 120 (H): CA 56.461 56.461 59.569 -3.108 RESID 120 (H): CB 31.124 31.124 29.712 1.412 RESID 121 (R): N 122.648 122.648 121.270 1.378 RESID 121 (R): HA 4.262 4.262 4.118 0.144 RESID 121 (R): C 177.934 177.934 178.278 -0.344 RESID 121 (R): CA 61.263 61.263 59.886 1.377 RESID 121 (R): CB 30.398 30.398 30.146 0.252 RESID 122 (S): N 112.283 112.283 113.433 -1.150 RESID 122 (S): HA 4.101 4.101 4.242 -0.141 RESID 122 (S): C 176.528 176.528 176.403 0.125 RESID 122 (S): CA 61.974 61.974 61.288 0.687 RESID 122 (S): CB 62.389 62.389 63.077 -0.688 RESID 123 (H): N 121.322 121.322 120.134 1.188 RESID 123 (H): HA 4.086 4.086 4.271 -0.185 RESID 123 (H): C 177.890 177.890 177.728 0.162 RESID 123 (H): CA 59.262 59.262 58.714 0.548 RESID 123 (H): CB 29.235 29.235 29.241 -0.006 RESID 124 (W): N 120.217 120.217 120.681 -0.464 RESID 124 (W): HA 4.188 4.188 4.188 0.000 RESID 124 (W): C 178.275 178.275 178.459 -0.184 RESID 124 (W): CA 60.368 60.368 58.974 1.394 RESID 124 (W): CB 29.688 29.688 29.187 0.501 RESID 125 (K): N 117.737 117.737 119.038 -1.301 RESID 125 (K): HA 4.085 4.085 4.023 0.062 RESID 125 (K): C 176.317 176.317 177.246 -0.929 RESID 125 (K): CA 58.549 58.549 58.920 -0.371 RESID 125 (K): CB 32.244 32.244 32.323 -0.079 RESID 126 (S): N 111.437 111.437 112.573 -1.136 RESID 126 (S): HA 4.404 4.404 4.467 -0.063 RESID 126 (S): C 174.663 174.663 175.016 -0.353 RESID 126 (S): CA 58.816 58.816 59.291 -0.475 RESID 126 (S): CB 64.064 64.064 63.612 0.452 RESID 127 (Q): N 121.065 121.065 119.588 1.477 RESID 127 (Q): HA 4.143 4.143 4.567 -0.424 RESID 127 (Q): C 175.675 175.675 174.478 1.197 RESID 127 (Q): CA 54.598 54.598 55.005 -0.407 RESID 127 (Q): CB 29.016 29.016 31.763 -2.747 RESID 128 (Q): N 122.790 122.790 116.521 6.269 RESID 128 (Q): HA 4.168 4.168 4.656 -0.488 RESID 128 (Q): C 176.252 176.252 175.912 0.340 RESID 128 (Q): CA 56.279 56.279 54.337 1.942 RESID 128 (Q): CB 29.123 29.123 29.890 -0.767 RESID 129 (L): N 125.901 125.901 121.096 4.805 RESID 129 (L): HA 4.393 4.393 4.142 0.251 RESID 129 (L): C 177.327 177.327 178.454 -1.127 RESID 129 (L): CA 54.367 54.367 58.480 -4.112 RESID 129 (L): CB 43.272 43.272 41.631 1.641 RESID 130 (D): N 123.337 123.337 116.797 6.540 RESID 130 (D): HA 4.527 4.527 4.407 0.120 RESID 130 (D): C 177.425 177.425 178.239 -0.814 RESID 130 (D): CA 55.088 55.088 56.472 -1.384 RESID 130 (D): CB 41.968 41.968 40.536 1.432 RESID 131 (S): N 117.891 117.891 113.390 4.501 RESID 131 (S): HA 4.202 4.202 4.256 -0.054 RESID 131 (S): C 174.632 174.632 174.785 -0.153 RESID 131 (S): CA 60.465 60.465 60.089 0.376 RESID 131 (S): CB 63.170 63.170 63.136 0.034 RESID 132 (N): N 118.046 118.046 114.128 3.918 RESID 132 (N): HA 4.672 4.672 4.494 0.178 RESID 132 (N): C 174.753 174.753 172.402 2.351 RESID 132 (N): CA 53.673 53.673 53.373 0.300 RESID 132 (N): CB 38.334 38.334 39.997 -1.663 RESID 133 (V): N 121.404 121.404 118.211 3.193 RESID 133 (V): HA 3.787 3.787 4.708 -0.921 RESID 133 (V): C 174.893 174.893 173.959 0.934 RESID 133 (V): CA 62.549 62.549 60.806 1.743 RESID 133 (V): CB 31.879 31.879 35.434 -3.555 RESID 134 (T): N 123.751 123.751 123.256 0.495 RESID 134 (T): HA 4.231 4.231 4.524 -0.293 RESID 134 (T): C 173.798 173.798 174.570 -0.772 RESID 134 (T): CA 60.795 60.795 60.979 -0.184 RESID 134 (T): CB 69.548 69.548 69.212 0.336 RESID 135 (M): N 126.730 126.730 128.010 -1.280 RESID 135 (M): HA 3.330 3.330 4.698 -1.368 RESID 135 (M): C 172.995 172.995 173.963 -0.968 RESID 135 (M): CA 53.714 53.714 52.769 0.945 RESID 135 (M): CB 32.175 32.175 32.760 -0.585 RESID 136 (P): HA 4.071 4.071 3.984 0.087 RESID 136 (P): C 175.496 175.496 176.330 -0.834 RESID 136 (P): CA 61.536 61.536 62.866 -1.330 RESID 136 (P): CB 30.477 30.477 31.033 -0.556 RESID 137 (K): N 120.647 120.647 123.751 -3.104 RESID 137 (K): HA 4.252 4.252 3.999 0.253 RESID 137 (K): C 179.964 179.964 177.691 2.273 RESID 137 (K): CA 56.651 56.651 56.432 0.219 RESID 137 (K): CB 32.293 32.293 32.908 -0.615 RESID 138 (S): N 118.929 118.929 116.241 2.688 RESID 138 (S): HA 4.170 4.170 4.161 0.009 RESID 138 (S): C 175.171 175.171 175.828 -0.657 RESID 138 (S): CA 63.324 63.324 60.727 2.597 RESID 138 (S): CB 62.860 62.860 62.958 -0.098 RESID 139 (E): N 117.137 117.137 118.209 -1.072 RESID 139 (E): HA 4.372 4.372 4.160 0.212 RESID 139 (E): C 175.738 175.738 176.222 -0.484 RESID 139 (E): CA 57.543 57.543 57.355 0.188 RESID 139 (E): CB 28.801 28.801 29.169 -0.368 RESID 140 (D): N 121.275 121.275 117.788 3.487 RESID 140 (D): HA 4.626 4.626 4.657 -0.031 RESID 140 (D): C 173.775 173.775 175.713 -1.938 RESID 140 (D): CA 52.445 52.445 54.218 -1.772 RESID 140 (D): CB 39.864 39.864 40.084 -0.220 RESID 141 (E): N 127.790 127.790 122.145 5.645 RESID 141 (E): HA 2.317 2.317 3.801 -1.484 RESID 141 (E): C 177.695 177.695 178.236 -0.541 RESID 141 (E): CA 59.241 59.241 59.135 0.106 RESID 141 (E): CB 29.779 29.779 29.539 0.240 RESID 142 (E): N 116.405 116.405 119.064 -2.659 RESID 142 (E): HA 3.921 3.921 4.027 -0.106 RESID 142 (E): C 179.454 179.454 178.662 0.792 RESID 142 (E): CA 58.891 58.891 58.320 0.571 RESID 142 (E): CB 29.018 29.018 28.393 0.625 RESID 143 (G): N 108.715 108.715 107.807 0.908 RESID 143 (G): C 177.624 177.624 176.044 1.580 RESID 143 (G): CA 47.291 47.291 46.627 0.664 RESID 144 (W): N 123.257 123.257 121.969 1.288 RESID 144 (W): HA 4.178 4.178 4.555 -0.377 RESID 144 (W): C 178.411 178.411 178.629 -0.218 RESID 144 (W): CA 61.970 61.970 60.566 1.405 RESID 144 (W): CB 30.110 30.110 29.199 0.911 RESID 145 (K): N 119.430 119.430 118.976 0.454 RESID 145 (K): HA 3.467 3.467 3.952 -0.485 RESID 145 (K): C 177.648 177.648 178.763 -1.115 RESID 145 (K): CA 61.396 61.396 60.154 1.242 RESID 145 (K): CB 32.320 32.320 32.171 0.149 RESID 146 (K): N 116.685 116.685 118.910 -2.225 RESID 146 (K): HA 3.753 3.753 4.032 -0.279 RESID 146 (K): C 179.491 179.491 178.703 0.788 RESID 146 (K): CA 59.467 59.467 59.007 0.460 RESID 146 (K): CB 32.554 32.554 32.270 0.284 RESID 147 (F): N 122.791 122.791 120.636 2.155 RESID 147 (F): HA 4.148 4.148 4.292 -0.144 RESID 147 (F): C 175.416 175.416 177.890 -2.474 RESID 147 (F): CA 61.782 61.782 60.071 1.711 RESID 147 (F): CB 40.396 40.396 39.121 1.274 RESID 148 (C): N 113.276 113.276 118.480 -5.204 RESID 148 (C): HA 4.021 4.021 4.032 -0.011 RESID 148 (C): C 175.146 175.146 176.614 -1.468 RESID 148 (C): CA 62.265 62.265 62.713 -0.448 RESID 148 (C): CB 27.880 27.880 27.767 0.113 RESID 149 (L): N 112.756 112.756 117.677 -4.921 RESID 149 (L): HA 4.218 4.218 4.250 -0.032 RESID 149 (L): C 177.534 177.534 176.224 1.310 RESID 149 (L): CA 54.252 54.252 53.615 0.637 RESID 149 (L): CB 41.974 41.974 41.178 0.796 RESID 150 (G): N 107.092 107.092 107.236 -0.144 RESID 150 (G): C 173.375 173.375 173.470 -0.095 RESID 150 (G): CA 44.666 44.666 44.983 -0.318 RESID 151 (E): N 118.364 118.364 123.337 -4.973 RESID 152 (K): HA 4.106 4.106 4.052 0.054 RESID 152 (K): C 178.231 178.231 178.521 -0.290 RESID 152 (K): CA 58.885 58.885 59.505 -0.620 RESID 152 (K): CB 32.213 32.213 32.114 0.099 RESID 153 (L): N 119.657 119.657 115.899 3.758 RESID 153 (L): HA 4.385 4.385 4.152 0.233 RESID 153 (L): C 178.463 178.463 178.806 -0.343 RESID 153 (L): CA 56.188 56.188 57.591 -1.403 RESID 153 (L): CB 42.157 42.157 41.317 0.840 RESID 154 (C): N 116.158 116.158 117.753 -1.595 RESID 154 (C): HA 4.548 4.548 4.320 0.228 RESID 154 (C): C 174.526 174.526 175.729 -1.203 RESID 154 (C): CA 60.472 60.472 59.761 0.711 RESID 154 (C): CB 27.945 27.945 27.160 0.785 RESID 155 (A): N 124.147 124.147 121.500 2.647 RESID 155 (A): HA 4.380 4.380 4.131 0.249 RESID 155 (A): C 177.391 177.391 177.174 0.217 RESID 155 (A): CA 52.727 52.727 54.009 -1.282 RESID 155 (A): CB 19.354 19.354 19.744 -0.390 RESID 156 (D): N 119.603 119.603 115.471 4.132 RESID 156 (D): HA 4.608 4.608 4.631 -0.023 RESID 156 (D): C 176.796 176.796 176.554 0.242 RESID 156 (D): CA 54.630 54.630 54.677 -0.047 RESID 156 (D): CB 41.169 41.169 43.396 -2.227 RESID 157 (G): N 109.205 109.205 108.409 0.796 RESID 157 (G): C 173.865 173.865 173.981 -0.116 RESID 157 (G): CA 45.414 45.414 46.052 -0.638 RESID 158 (A): N 123.588 123.588 120.099 3.489 RESID 158 (A): HA 4.371 4.371 4.352 0.019 RESID 158 (A): C 177.642 177.642 176.287 1.355 RESID 158 (A): CA 52.464 52.464 52.086 0.378 RESID 158 (A): CB 19.364 19.364 19.717 -0.353 RESID 159 (V): N 118.925 118.925 119.842 -0.917 RESID 159 (V): HA 4.172 4.172 4.097 0.075 RESID 159 (V): C 176.331 176.331 175.207 1.124 RESID 159 (V): CA 62.091 62.091 62.062 0.029 RESID 159 (V): CB 32.935 32.935 30.953 1.982 RESID 160 (G): N 112.655 112.655 115.842 -3.187 RESID 160 (G): C 171.620 171.620 173.548 -1.928 RESID 160 (G): CA 44.473 44.473 46.332 -1.859 RESID 161 (P): HA 4.422 4.422 4.321 0.101 RESID 161 (P): C 176.808 176.808 176.464 0.344 RESID 161 (P): CA 63.101 63.101 64.044 -0.943 RESID 161 (P): CB 32.203 32.203 31.991 0.212 RESID 162 (A): N 124.348 124.348 120.437 3.911 RESID 162 (A): HA 4.380 4.380 4.554 -0.174 RESID 162 (A): C 178.026 178.026 177.060 0.966 RESID 162 (A): CA 52.450 52.450 52.625 -0.175 RESID 162 (A): CB 19.240 19.240 18.781 0.459 RESID 163 (T): N 113.128 113.128 118.618 -5.490 RESID 163 (T): HA 4.328 4.328 4.128 0.200 RESID 163 (T): C 174.355 174.355 175.634 -1.279 RESID 163 (T): CA 61.670 61.670 62.296 -0.626 RESID 163 (T): CB 69.971 69.971 69.174 0.797 RESID 164 (N): N 120.319 120.319 117.823 2.496 RESID 164 (N): HA 4.697 4.697 4.451 0.246 RESID 164 (N): C 174.988 174.988 174.774 0.214 RESID 164 (N): CA 53.427 53.427 54.430 -1.003 RESID 164 (N): CB 38.927 38.927 38.031 0.896 RESID 165 (E): N 120.868 120.868 118.985 1.883 RESID 165 (E): HA 4.289 4.289 4.556 -0.267 RESID 165 (E): C 176.177 176.177 175.809 0.368 RESID 165 (E): CA 56.577 56.577 55.563 1.014 RESID 165 (E): CB 30.417 30.417 27.656 2.761 RESID 166 (S): N 117.833 117.833 115.110 2.723 RESID 166 (S): HA 4.740 4.740 4.810 -0.070 RESID 166 (S): C 172.694 172.694 173.530 -0.836 RESID 166 (S): CA 56.198 56.198 55.256 0.942 RESID 166 (S): CB 63.407 63.407 63.513 -0.106 RESID 167 (P): HA 4.429 4.429 4.269 0.160 RESID 167 (P): C 177.265 177.265 177.438 -0.173 RESID 167 (P): CA 63.422 63.422 64.419 -0.997 RESID 167 (P): CB 32.082 32.082 32.041 0.042 RESID 168 (G): N 108.837 108.837 101.912 6.925 RESID 168 (G): C 173.590 173.590 174.500 -0.910 RESID 168 (G): CA 45.059 45.059 44.859 0.200 RESID 169 (I): N 119.691 119.691 121.309 -1.618 RESID 169 (I): HA 4.001 4.001 3.939 0.062 RESID 169 (I): C 175.275 175.275 175.091 0.184 RESID 169 (I): CA 60.878 60.878 62.611 -1.733 RESID 169 (I): CB 38.625 38.625 38.576 0.049 RESID 170 (D): N 124.583 124.583 122.920 1.663 RESID 170 (D): HA 4.552 4.552 4.532 0.020 RESID 170 (D): C 176.515 176.515 175.078 1.437 RESID 170 (D): CA 53.250 53.250 53.100 0.150 RESID 170 (D): CB 40.985 40.985 42.331 -1.346 RESID 171 (Y): N 122.414 122.414 120.881 1.533 RESID 171 (Y): HA 4.135 4.135 4.283 -0.148 RESID 171 (Y): C 177.214 177.214 177.503 -0.289 RESID 171 (Y): CA 58.577 58.577 57.881 0.696 RESID 171 (Y): CB 36.911 36.911 37.836 -0.925 RESID 172 (V): N 120.335 120.335 122.830 -2.495 RESID 172 (V): HA 3.829 3.829 3.979 -0.150 RESID 172 (V): CA 64.861 64.861 63.751 1.110 RESID 172 (V): CB 31.768 31.768 29.471 2.297 RESID 173 (Q): N 118.304 118.304 118.642 -0.338 RESID 173 (Q): HA 4.200 4.200 4.359 -0.159 RESID 173 (Q): CA 57.939 57.939 56.571 1.368 RESID 173 (Q): CB 29.689 29.689 28.409 1.280 RESID 174 (I): N 114.015 114.015 120.106 -6.091 RESID 174 (I): HA 4.394 4.394 4.519 -0.125 RESID 174 (I): C 175.688 175.688 176.633 -0.945 RESID 174 (I): CA 61.928 61.928 62.376 -0.448 RESID 174 (I): CB 39.316 39.316 39.924 -0.608 RESID 175 (G): N 112.321 112.321 109.433 2.888 RESID 175 (G): C 172.615 172.615 173.899 -1.284 RESID 175 (G): CA 44.282 44.282 44.635 -0.353 RESID 176 (F): N 122.188 122.188 123.925 -1.737 RESID 176 (F): HA 4.188 4.188 5.040 -0.852 RESID 176 (F): C 176.978 176.978 174.064 2.914 RESID 176 (F): CB 38.848 38.848 38.947 -0.099 RESID 178 (P): C 174.133 174.133 175.275 -1.142 RESID 178 (P): CA 61.575 61.575 62.927 -1.352 RESID 178 (P): CB 25.894 25.894 31.947 -6.053 RESID 179 (L): N 123.609 123.609 121.541 2.068 RESID 179 (L): HA 3.950 3.950 4.581 -0.631 RESID 179 (L): C 178.367 178.367 177.923 0.444 RESID 179 (L): CA 54.063 54.063 53.851 0.212 RESID 179 (L): CB 40.990 40.990 43.377 -2.387 RESID 180 (L): N 128.572 128.572 119.993 8.579 RESID 180 (L): HA 3.828 3.828 4.090 -0.262 RESID 180 (L): CA 58.807 58.807 57.929 0.878 RESID 180 (L): CB 40.276 40.276 41.739 -1.463 RESID 181 (S): C 174.642 174.642 175.876 -1.234 RESID 181 (S): CA 60.987 60.987 60.344 0.643 RESID 181 (S): CB 61.741 61.741 61.213 0.528 RESID 182 (I): N 119.605 119.605 122.504 -2.899 RESID 182 (I): HA 4.149 4.149 3.817 0.332 RESID 182 (I): C 177.877 177.877 177.535 0.342 RESID 182 (I): CA 64.361 64.361 63.988 0.373 RESID 182 (I): CB 39.646 39.646 37.941 1.705 RESID 183 (V): N 110.797 110.797 118.692 -7.895 RESID 183 (V): HA 4.243 4.243 3.548 0.695 RESID 183 (V): C 179.893 179.893 177.503 2.390 RESID 183 (V): CA 65.075 65.075 66.033 -0.958 RESID 183 (V): CB 30.986 30.986 31.137 -0.151 RESID 184 (S): N 115.563 115.563 112.784 2.779 RESID 184 (S): HA 4.174 4.174 4.250 -0.076 RESID 184 (S): C 173.984 173.984 175.262 -1.278 RESID 184 (S): CA 62.253 62.253 60.681 1.572 RESID 184 (S): CB 63.338 63.338 63.290 0.048 RESID 185 (R): N 116.202 116.202 119.721 -3.519 RESID 185 (R): HA 4.243 4.243 4.279 -0.036 RESID 185 (R): C 176.021 176.021 176.290 -0.269 RESID 185 (R): CA 56.203 56.203 56.240 -0.037 RESID 185 (R): CB 31.515 31.515 30.906 0.609 RESID 186 (M): N 119.479 119.479 119.430 0.049 RESID 186 (M): HA 4.416 4.416 4.302 0.114 RESID 186 (M): C 175.734 175.734 175.681 0.053 RESID 186 (M): CA 55.830 55.830 54.878 0.952 RESID 186 (M): CB 34.738 34.738 32.593 2.145 RESID 187 (N): N 123.186 123.186 120.497 2.689 RESID 187 (N): HA 4.750 4.750 4.574 0.176 RESID 187 (N): C 175.022 175.022 176.319 -1.297 RESID 187 (N): CA 51.625 51.625 53.518 -1.893 RESID 187 (N): CB 37.533 37.533 40.173 -2.640 RESID 188 (Q): N 117.929 117.929 122.930 -5.001 RESID 188 (Q): HA 3.893 3.893 4.138 -0.245 RESID 188 (Q): C 178.714 178.714 177.535 1.179 RESID 188 (Q): CA 59.063 59.063 59.232 -0.169 RESID 188 (Q): CB 28.347 28.347 28.612 -0.265 RESID 189 (A): N 123.962 123.962 120.059 3.903 RESID 189 (A): HA 4.044 4.044 4.090 -0.046 RESID 189 (A): C 180.198 180.198 179.132 1.066 RESID 189 (A): CA 55.111 55.111 55.309 -0.198 RESID 189 (A): CB 17.659 17.659 18.546 -0.887 RESID 190 (T): N 117.279 117.279 115.842 1.437 RESID 190 (T): HA 3.710 3.710 3.959 -0.249 RESID 190 (T): C 174.750 174.750 176.732 -1.982 RESID 190 (T): CA 67.393 67.393 66.150 1.242 RESID 190 (T): CB 68.105 68.105 68.427 -0.322 RESID 191 (V): N 122.239 122.239 121.029 1.210 RESID 191 (V): HA 3.186 3.186 3.660 -0.474 RESID 191 (V): C 176.882 176.882 177.255 -0.373 RESID 191 (V): CA 67.527 67.527 66.139 1.388 RESID 191 (V): CB 32.123 32.123 31.730 0.393 RESID 192 (T): N 111.894 111.894 114.516 -2.622 RESID 192 (T): HA 3.459 3.459 3.996 -0.537 RESID 192 (T): C 175.666 175.666 176.826 -1.160 RESID 192 (T): CA 67.533 67.533 67.004 0.529 RESID 192 (T): CB 68.248 68.248 68.543 -0.295 RESID 193 (S): N 118.686 118.686 117.073 1.613 RESID 193 (S): HA 3.713 3.713 4.285 -0.572 RESID 193 (S): C 173.226 173.226 176.280 -3.054 RESID 193 (S): CA 62.746 62.746 60.883 1.863 RESID 193 (S): CB 68.162 68.162 62.696 5.466 RESID 194 (V): N 120.000 120.000 121.614 -1.614 RESID 194 (V): HA 2.900 2.900 3.746 -0.846 RESID 194 (V): C 177.845 177.845 176.902 0.943 RESID 194 (V): CA 66.958 66.958 66.119 0.839 RESID 194 (V): CB 30.114 30.114 31.724 -1.610 RESID 195 (L): N 120.329 120.329 118.856 1.473 RESID 195 (L): HA 3.821 3.821 3.961 -0.140 RESID 195 (L): C 178.974 178.974 178.209 0.765 RESID 195 (L): CA 58.551 58.551 57.081 1.470 RESID 195 (L): CB 41.636 41.636 41.744 -0.108 RESID 196 (E): N 122.806 122.806 118.995 3.811 RESID 196 (E): HA 4.399 4.399 3.983 0.416 RESID 196 (E): C 178.134 178.134 178.350 -0.216 RESID 196 (E): CA 59.992 59.992 59.426 0.566 RESID 196 (E): CB 28.155 28.155 29.612 -1.457 RESID 197 (Y): N 120.410 120.410 120.426 -0.016 RESID 197 (Y): HA 4.657 4.657 4.270 0.387 RESID 197 (Y): C 179.872 179.872 177.463 2.409 RESID 197 (Y): CA 57.821 57.821 60.215 -2.393 RESID 197 (Y): CB 36.786 36.786 38.376 -1.590 RESID 198 (L): N 117.434 117.434 118.321 -0.887 RESID 198 (L): HA 4.226 4.226 3.386 0.840 RESID 198 (L): C 179.537 179.537 179.133 0.404 RESID 198 (L): CA 57.633 57.633 57.436 0.197 RESID 198 (L): CB 40.866 40.866 40.251 0.615 RESID 199 (S): N 117.148 117.148 115.020 2.128 RESID 199 (S): HA 4.345 4.345 4.219 0.126 RESID 199 (S): C 177.663 177.663 175.983 1.680 RESID 199 (S): CA 62.939 62.939 61.764 1.175 RESID 199 (S): CB 62.782 62.782 63.123 -0.341 RESID 200 (N): N 122.493 122.493 119.401 3.092 RESID 200 (N): HA 4.533 4.533 4.593 -0.060 RESID 200 (N): C 178.804 178.804 176.580 2.224 RESID 200 (N): CA 55.638 55.638 55.113 0.525 RESID 200 (N): CB 36.952 36.952 38.129 -1.177 RESID 201 (W): N 122.614 122.614 120.996 1.618 RESID 201 (W): HA 4.282 4.282 4.120 0.162 RESID 201 (W): C 177.974 177.974 176.544 1.430 RESID 201 (W): CA 61.575 61.575 58.822 2.753 RESID 201 (W): CB 29.515 29.515 29.359 0.156 RESID 202 (F): N 117.552 117.552 114.941 2.611 RESID 202 (F): HA 4.523 4.523 4.535 -0.012 RESID 202 (F): C 176.984 176.984 176.614 0.370 RESID 202 (F): CA 55.453 55.453 58.737 -3.284 RESID 202 (F): CB 34.368 34.368 39.144 -4.776 RESID 203 (G): N 105.565 105.565 106.844 -1.279 RESID 203 (G): C 173.537 173.537 174.027 -0.490 RESID 203 (G): CA 46.927 46.927 45.637 1.290 RESID 204 (E): N 114.625 114.625 119.179 -4.554 RESID 204 (E): HA 4.474 4.474 4.667 -0.193 RESID 204 (E): C 175.819 175.819 175.922 -0.103 RESID 204 (E): CA 55.343 55.343 56.206 -0.864 RESID 204 (E): CB 31.802 31.802 30.646 1.156 RESID 205 (R): N 120.645 120.645 119.104 1.541 RESID 205 (R): HA 4.474 4.474 4.591 -0.117 RESID 205 (R): C 173.825 173.825 175.450 -1.625 RESID 205 (R): CA 54.214 54.214 55.732 -1.518 RESID 205 (R): CB 32.010 32.010 30.737 1.273 RESID 206 (D): N 116.772 116.772 120.950 -4.178 RESID 206 (D): HA 4.815 4.815 4.131 0.684 RESID 206 (D): C 175.551 175.551 175.032 0.519 RESID 206 (D): CA 52.886 52.886 54.742 -1.857 RESID 206 (D): CB 42.347 42.347 41.725 0.622 RESID 207 (F): N 119.579 119.579 115.454 4.125 RESID 207 (F): HA 4.032 4.032 4.285 -0.253 RESID 207 (F): C 174.703 174.703 174.789 -0.086 RESID 207 (F): CA 60.171 60.171 56.700 3.471 RESID 207 (F): CB 40.892 40.892 38.688 2.204 RESID 208 (T): N 116.552 116.552 119.899 -3.347 RESID 208 (T): HA 4.891 4.891 3.922 0.969 RESID 208 (T): C 173.413 173.413 174.748 -1.335 RESID 208 (T): CA 57.953 57.953 62.139 -4.186 RESID 208 (T): CB 70.342 70.342 69.648 0.694 RESID 209 (P): HA 4.251 4.251 4.527 -0.276 RESID 209 (P): C 177.241 177.241 176.919 0.322 RESID 209 (P): CA 65.267 65.267 63.707 1.560 RESID 209 (P): CB 32.154 32.154 31.389 0.765 RESID 210 (E): N 115.808 115.808 120.403 -4.595 RESID 210 (E): HA 3.852 3.852 4.188 -0.336 RESID 210 (E): C 179.293 179.293 178.674 0.619 RESID 210 (E): CA 61.174 61.174 58.778 2.397 RESID 210 (E): CB 28.343 28.343 29.435 -1.092 RESID 211 (L): N 117.946 117.946 119.708 -1.762 RESID 211 (L): HA 3.848 3.848 4.160 -0.312 RESID 211 (L): C 178.109 178.109 178.804 -0.695 RESID 211 (L): CA 57.588 57.588 57.221 0.367 RESID 211 (L): CB 41.805 41.805 41.020 0.785 RESID 212 (G): N 106.403 106.403 106.595 -0.192 RESID 212 (G): C 174.564 174.564 175.999 -1.435 RESID 212 (G): CA 48.868 48.868 47.003 1.865 RESID 213 (R): N 118.309 118.309 121.086 -2.777 RESID 213 (R): HA 2.890 2.890 4.205 -1.315 RESID 213 (R): C 179.327 179.327 178.616 0.711 RESID 213 (R): CA 59.772 59.772 58.972 0.800 RESID 213 (R): CB 29.460 29.460 30.259 -0.799 RESID 214 (W): N 118.741 118.741 121.191 -2.450 RESID 214 (W): HA 3.958 3.958 4.462 -0.504 RESID 214 (W): C 178.237 178.237 178.001 0.236 RESID 214 (W): CA 62.810 62.810 60.542 2.268 RESID 214 (W): CB 30.051 30.051 29.494 0.557 RESID 215 (L): N 117.952 117.952 121.200 -3.248 RESID 215 (L): HA 4.011 4.011 3.831 0.180 RESID 215 (L): C 178.146 178.146 178.219 -0.073 RESID 215 (L): CA 58.689 58.689 58.548 0.141 RESID 215 (L): CB 42.080 42.080 41.757 0.323 RESID 216 (Y): N 117.989 117.989 116.771 1.218 RESID 216 (Y): HA 3.802 3.802 4.036 -0.234 RESID 216 (Y): C 176.129 176.129 177.444 -1.315 RESID 216 (Y): CA 62.616 62.616 61.891 0.725 RESID 216 (Y): CB 40.457 40.457 37.401 3.056 RESID 217 (A): N 119.701 119.701 120.684 -0.983 RESID 217 (A): HA 3.903 3.903 3.907 -0.004 RESID 217 (A): C 179.065 179.065 178.452 0.613 RESID 217 (A): CA 55.265 55.265 54.336 0.929 RESID 217 (A): CB 20.303 20.303 17.585 2.718 RESID 218 (L): N 116.571 116.571 119.093 -2.522 RESID 218 (L): HA 4.018 4.018 3.730 0.288 RESID 218 (L): C 179.727 179.727 178.997 0.730 RESID 218 (L): CA 58.455 58.455 57.609 0.846 RESID 218 (L): CB 41.090 41.090 41.966 -0.876 RESID 219 (L): N 117.767 117.767 119.802 -2.035 RESID 219 (L): HA 4.033 4.033 3.923 0.110 RESID 219 (L): C 179.957 179.957 179.041 0.916 RESID 219 (L): CA 58.289 58.289 57.999 0.290 RESID 219 (L): CB 41.198 41.198 41.256 -0.058 RESID 220 (A): N 120.157 120.157 119.669 0.488 RESID 220 (A): HA 3.634 3.634 4.047 -0.413 RESID 220 (A): C 177.257 177.257 177.479 -0.222 RESID 220 (A): CA 54.629 54.629 54.078 0.552 RESID 220 (A): CB 17.526 17.526 17.839 -0.313 RESID 221 (C): N 112.095 112.095 114.560 -2.465 RESID 221 (C): HA 4.215 4.215 4.371 -0.156 RESID 221 (C): C 175.443 175.443 174.135 1.308 RESID 221 (C): CA 60.730 60.730 58.285 2.445 RESID 221 (C): CB 29.176 29.176 28.861 0.315 RESID 222 (L): N 123.837 123.837 123.268 0.569 RESID 222 (L): HA 4.443 4.443 4.427 0.016 RESID 222 (L): C 176.700 176.700 176.562 0.138 RESID 222 (L): CA 55.541 55.541 54.853 0.688 RESID 222 (L): CB 43.127 43.127 42.128 0.999 RESID 223 (E): N 127.156 127.156 125.114 2.042 RESID 223 (E): HA 4.287 4.287 4.481 -0.194 RESID 223 (E): C 175.048 175.048 176.759 -1.711 RESID 223 (E): CA 56.599 56.599 55.537 1.062 RESID 223 (E): CB 30.868 30.868 30.682 0.186 RESID 224 (K): N 119.284 119.284 120.042 -0.758 RESID 224 (K): HA 4.442 4.442 4.140 0.302 RESID 224 (K): C 175.151 175.151 175.457 -0.306 RESID 224 (K): CA 54.211 54.211 58.409 -4.198 RESID 224 (K): CB 33.633 33.633 31.139 2.494 RESID 225 (P): HA 4.512 4.512 4.433 0.079 RESID 225 (P): C 175.713 175.713 175.796 -0.083 RESID 225 (P): CA 61.820 61.820 63.086 -1.266 RESID 225 (P): CB 34.313 34.313 32.428 1.885 RESID 226 (L): N 122.647 122.647 122.973 -0.326 RESID 226 (L): HA 4.365 4.365 4.724 -0.359 RESID 226 (L): C 178.558 178.558 176.176 2.382 RESID 226 (L): CA 55.079 55.079 54.115 0.964 RESID 226 (L): CB 42.583 42.583 44.483 -1.900 RESID 227 (L): N 125.533 125.533 126.924 -1.391 RESID 227 (L): HA 4.563 4.563 4.911 -0.348 RESID 227 (L): C 176.406 176.406 176.344 0.062 RESID 227 (L): CA 53.812 53.812 52.139 1.673 RESID 227 (L): CB 40.202 40.202 42.549 -2.347 RESID 228 (P): HA 4.295 4.295 4.212 0.083 RESID 228 (P): C 179.449 179.449 178.752 0.697 RESID 228 (P): CA 66.350 66.350 65.429 0.921 RESID 228 (P): CB 31.957 31.957 31.874 0.083 RESID 229 (E): N 116.897 116.897 118.731 -1.834 RESID 229 (E): HA 4.121 4.121 4.159 -0.038 RESID 229 (E): C 178.771 178.771 178.771 0.000 RESID 229 (E): CA 59.886 59.886 59.450 0.436 RESID 229 (E): CB 28.516 28.516 28.889 -0.373 RESID 230 (A): N 121.490 121.490 123.060 -1.570 RESID 230 (A): HA 4.063 4.063 4.031 0.032 RESID 230 (A): C 178.464 178.464 179.375 -0.911 RESID 230 (A): CA 54.786 54.786 55.384 -0.598 RESID 230 (A): CB 19.294 19.294 18.279 1.015 RESID 231 (H): N 118.035 118.035 117.429 0.606 RESID 231 (H): HA 4.003 4.003 4.247 -0.244 RESID 231 (H): C 176.548 176.548 177.675 -1.127 RESID 231 (H): CA 60.035 60.035 59.270 0.765 RESID 231 (H): CB 30.636 30.636 30.122 0.514 RESID 232 (S): N 111.430 111.430 115.480 -4.050 RESID 232 (S): HA 4.055 4.055 4.181 -0.126 RESID 232 (S): C 177.604 177.604 176.920 0.684 RESID 232 (S): CA 61.562 61.562 61.655 -0.093 RESID 232 (S): CB 62.659 62.659 63.176 -0.517 RESID 233 (L): N 121.487 121.487 120.908 0.579 RESID 233 (L): HA 4.124 4.124 4.032 0.092 RESID 233 (L): C 179.954 179.954 178.587 1.367 RESID 233 (L): CA 57.882 57.882 57.798 0.083 RESID 233 (L): CB 42.690 42.690 42.057 0.633 RESID 234 (I): N 113.730 113.730 115.725 -1.995 RESID 234 (I): HA 4.022 4.022 3.472 0.550 RESID 234 (I): C 177.628 177.628 177.807 -0.179 RESID 234 (I): CA 65.837 65.837 64.559 1.278 RESID 234 (I): CB 36.769 36.769 36.899 -0.130 RESID 235 (R): N 121.994 121.994 119.420 2.574 RESID 235 (R): HA 3.812 3.812 3.925 -0.113 RESID 235 (R): C 178.236 178.236 178.990 -0.754 RESID 235 (R): CA 60.358 60.358 59.649 0.709 RESID 236 (Q): N 119.391 119.391 117.963 1.428 RESID 236 (Q): HA 4.035 4.035 4.098 -0.063 RESID 236 (Q): C 178.759 178.759 178.784 -0.025 RESID 236 (Q): CA 58.802 58.802 58.873 -0.071 RESID 236 (Q): CB 28.119 28.119 28.322 -0.203 RESID 237 (L): N 121.178 121.178 116.573 4.605 RESID 237 (L): HA 4.347 4.347 4.143 0.204 RESID 237 (L): C 179.032 179.032 178.660 0.372 RESID 237 (L): CA 58.030 58.030 57.706 0.324 RESID 237 (L): CB 42.065 42.065 40.658 1.407 RESID 238 (A): N 121.754 121.754 121.897 -0.143 RESID 238 (A): HA 3.951 3.951 3.889 0.062 RESID 238 (A): C 179.520 179.520 179.602 -0.082 RESID 238 (A): CA 55.894 55.894 54.919 0.975 RESID 238 (A): CB 18.162 18.162 18.339 -0.177 RESID 239 (R): N 118.120 118.120 116.798 1.322 RESID 239 (R): HA 4.010 4.010 4.055 -0.045 RESID 239 (R): C 179.055 179.055 178.397 0.658 RESID 239 (R): CA 59.883 59.883 58.677 1.206 RESID 239 (R): CB 29.546 29.546 30.156 -0.610 RESID 240 (R): N 121.372 121.372 120.253 1.119 RESID 240 (R): C 178.491 178.491 177.802 0.689 RESID 240 (R): CA 57.808 57.808 59.536 -1.728 RESID 241 (C): N 116.184 116.184 116.882 -0.698 RESID 241 (C): HA 4.178 4.178 3.927 0.251 RESID 241 (C): C 176.551 176.551 176.486 0.065 RESID 241 (C): CA 64.845 64.845 62.339 2.506 RESID 241 (C): CB 27.364 27.364 27.075 0.289 RESID 242 (S): N 114.697 114.697 114.669 0.028 RESID 242 (S): HA 3.986 3.986 4.041 -0.055 RESID 242 (S): CA 62.000 62.000 61.654 0.346 RESID 242 (S): CB 62.769 62.769 62.891 -0.122 RESID 243 (E): N 122.380 122.380 121.685 0.695 RESID 243 (E): HA 4.023 4.023 4.013 0.010 RESID 243 (E): C 179.484 179.484 178.739 0.745 RESID 243 (E): CA 59.394 59.394 59.047 0.346 RESID 243 (E): CB 30.009 30.009 29.576 0.433 RESID 244 (V): N 118.336 118.336 118.499 -0.163 RESID 244 (V): HA 3.723 3.723 3.534 0.189 RESID 244 (V): C 178.304 178.304 177.987 0.317 RESID 244 (V): CA 65.967 65.967 66.038 -0.071 RESID 244 (V): CB 31.601 31.601 30.603 0.998 RESID 245 (R): N 120.212 120.212 117.012 3.200 RESID 245 (R): HA 3.728 3.728 4.011 -0.283 RESID 245 (R): C 177.255 177.255 177.351 -0.096 RESID 245 (R): CA 59.586 59.586 58.856 0.730 RESID 245 (R): CB 30.794 30.794 30.109 0.685 RESID 246 (L): N 116.383 116.383 117.876 -1.493 RESID 246 (L): HA 4.189 4.189 4.077 0.112 RESID 246 (L): C 178.279 178.279 178.349 -0.070 RESID 246 (L): CA 56.764 56.764 56.056 0.708 RESID 246 (L): CB 42.330 42.330 42.315 0.015 RESID 247 (L): N 117.433 117.433 116.830 0.603 RESID 247 (L): HA 4.339 4.339 4.246 0.093 RESID 247 (L): C 177.930 177.930 177.352 0.578 RESID 247 (L): CA 55.024 55.024 55.192 -0.168 RESID 247 (L): CB 42.254 42.254 42.429 -0.175 RESID 248 (V): N 118.009 118.009 119.553 -1.544 RESID 248 (V): HA 4.007 4.007 3.899 0.108 RESID 248 (V): C 176.093 176.093 176.282 -0.189 RESID 248 (V): CA 62.753 62.753 63.038 -0.285 RESID 248 (V): CB 32.142 32.142 32.462 -0.320 RESID 249 (D): N 123.889 123.889 124.097 -0.208 RESID 249 (D): HA 4.639 4.639 4.554 0.085 RESID 249 (D): C 176.171 176.171 175.955 0.216 RESID 249 (D): CA 55.031 55.031 54.202 0.829 RESID 249 (D): CB 42.089 42.089 41.325 0.764 RESID 250 (S): N 113.509 113.509 115.430 -1.921 RESID 250 (S): HA 4.592 4.592 4.603 -0.011 RESID 250 (S): C 174.673 174.673 174.532 0.141 RESID 250 (S): CA 57.626 57.626 57.447 0.180 RESID 250 (S): CB 64.536 64.536 65.632 -1.096 RESID 251 (K): N 123.089 123.089 125.626 -2.537 RESID 251 (K): HA 4.065 4.065 4.169 -0.104 RESID 251 (K): C 175.837 175.837 176.416 -0.579 RESID 251 (K): CA 57.490 57.490 58.123 -0.633 RESID 251 (K): CB 32.100 32.100 32.292 -0.192 RESID 252 (D): N 117.431 117.431 118.455 -1.024 RESID 252 (D): HA 4.624 4.624 4.550 0.074 RESID 252 (D): C 175.468 175.468 176.947 -1.479 RESID 252 (D): CA 54.110 54.110 54.902 -0.792 RESID 252 (D): CB 41.098 41.098 40.898 0.200 RESID 253 (D): N 122.247 122.247 119.604 2.643 RESID 253 (D): HA 4.452 4.452 4.250 0.202 RESID 253 (D): CA 55.120 55.120 56.798 -1.678 RESID 253 (D): CB 43.601 43.601 40.787 2.814 RESID 254 (E): N 126.031 126.031 115.810 10.221 RESID 254 (E): CA 58.628 58.628 57.826 0.802 RESID 254 (E): CB 29.695 29.695 29.259 0.435 RESID 255 (R): N 119.113 119.113 119.046 0.067 RESID 255 (R): HA 4.187 4.187 4.430 -0.243 RESID 255 (R): C 177.334 177.334 177.522 -0.188 RESID 255 (R): CA 58.540 58.540 57.230 1.310 RESID 256 (V): N 116.595 116.595 122.902 -6.307 RESID 256 (V): HA 3.325 3.325 3.787 -0.462 RESID 256 (V): CA 69.497 69.497 67.419 2.078 RESID 256 (V): CB 29.501 29.501 30.488 -0.987 RESID 257 (P): HA 3.578 3.578 4.185 -0.607 RESID 257 (P): C 177.704 177.704 178.253 -0.549 RESID 257 (P): CA 66.171 66.171 66.520 -0.349 RESID 257 (P): CB 31.669 31.669 30.758 0.911 RESID 258 (A): N 117.252 117.252 119.464 -2.212 RESID 258 (A): HA 3.950 3.950 4.129 -0.179 RESID 258 (A): C 179.046 179.046 180.199 -1.153 RESID 258 (A): CA 55.122 55.122 55.108 0.014 RESID 258 (A): CB 21.015 21.015 18.119 2.896 RESID 259 (L): N 117.741 117.741 119.240 -1.499 RESID 259 (L): HA 3.759 3.759 3.943 -0.184 RESID 259 (L): C 178.676 178.676 179.131 -0.455 RESID 259 (L): CA 58.027 58.027 57.846 0.181 RESID 259 (L): CB 41.256 41.256 41.721 -0.465 RESID 260 (N): N 116.085 116.085 117.633 -1.548 RESID 260 (N): HA 4.182 4.182 4.451 -0.269 RESID 260 (N): C 178.872 178.872 177.887 0.985 RESID 260 (N): CA 55.750 55.750 55.804 -0.055 RESID 260 (N): CB 37.615 37.615 38.533 -0.918 RESID 261 (L): N 122.547 122.547 120.507 2.040 RESID 261 (L): HA 4.163 4.163 4.109 0.054 RESID 261 (L): C 176.074 176.074 178.441 -2.367 RESID 261 (L): CA 54.422 54.422 57.949 -3.527 RESID 261 (L): CB 41.084 41.084 41.320 -0.236 RESID 262 (L): N 118.924 118.924 120.022 -1.098 RESID 262 (L): HA 3.913 3.913 4.039 -0.126 RESID 262 (L): C 178.947 178.947 179.154 -0.207 RESID 262 (L): CA 58.994 58.994 57.755 1.239 RESID 262 (L): CB 42.038 42.038 40.757 1.281 RESID 263 (I): N 117.776 117.776 118.699 -0.923 RESID 263 (I): HA 3.429 3.429 3.817 -0.388 RESID 263 (I): C 178.496 178.496 177.508 0.988 RESID 263 (I): CA 66.981 66.981 64.511 2.470 RESID 263 (I): CB 39.130 39.130 37.260 1.871 RESID 264 (C): N 121.278 121.278 120.324 0.954 RESID 264 (C): HA 4.395 4.395 4.107 0.288 RESID 264 (C): C 176.124 176.124 176.982 -0.858 RESID 264 (C): CA 61.571 61.571 62.199 -0.628 RESID 264 (C): CB 25.955 25.955 26.274 -0.319 RESID 265 (L): N 118.506 118.506 121.959 -3.453 RESID 265 (L): HA 3.963 3.963 3.981 -0.018 RESID 265 (L): C 180.274 180.274 178.651 1.623 RESID 265 (L): CA 58.427 58.427 57.535 0.892 RESID 265 (L): CB 40.785 40.785 41.603 -0.818 RESID 266 (V): N 118.351 118.351 118.086 0.265 RESID 266 (V): HA 3.813 3.813 3.805 0.008 RESID 266 (V): CA 68.205 68.205 67.122 1.083 RESID 266 (V): CB 32.256 32.256 31.318 0.938 RESID 267 (S): N 112.360 112.360 114.856 -2.496 RESID 267 (S): HA 4.051 4.051 4.262 -0.211 RESID 267 (S): C 175.589 175.589 175.938 -0.349 RESID 267 (S): CA 60.618 60.618 61.677 -1.059 RESID 267 (S): CB 63.778 63.778 63.115 0.663 RESID 268 (R): N 116.867 116.867 120.134 -3.267 RESID 268 (R): HA 4.580 4.580 4.196 0.384 RESID 268 (R): C 177.681 177.681 178.485 -0.804 RESID 268 (R): CA 56.455 56.455 58.438 -1.983 RESID 268 (R): CB 31.050 31.050 30.258 0.792 RESID 269 (Y): N 119.113 119.113 119.418 -0.305 RESID 269 (Y): HA 4.297 4.297 4.087 0.210 RESID 269 (Y): C 175.992 175.992 177.119 -1.127 RESID 269 (Y): CA 61.927 61.927 61.063 0.864 RESID 269 (Y): CB 39.007 39.007 38.823 0.184 RESID 270 (F): N 113.253 113.253 114.015 -0.762 RESID 270 (F): HA 4.473 4.473 4.521 -0.048 RESID 270 (F): C 175.642 175.642 175.214 0.428 RESID 270 (F): CA 59.203 59.203 59.607 -0.404 RESID 270 (F): CB 38.372 38.372 39.556 -1.184 RESID 271 (D): N 112.615 112.615 116.367 -3.752 RESID 271 (D): HA 4.346 4.346 4.344 0.002 RESID 271 (D): C 175.421 175.421 176.106 -0.685 RESID 271 (D): CA 56.329 56.329 55.244 1.085 RESID 271 (D): CB 39.489 39.489 40.226 -0.737 RESID 272 (Q): N 118.604 118.604 119.118 -0.514 RESID 272 (Q): HA 4.756 4.756 4.277 0.479 RESID 272 (Q): C 176.580 176.580 176.814 -0.234 RESID 272 (Q): CA 52.056 52.056 56.074 -4.018 RESID 272 (Q): CB 26.224 26.224 27.231 -1.007 RESID 273 (R): N 120.769 120.769 121.444 -0.675 RESID 273 (R): HA 3.877 3.877 4.048 -0.171 RESID 273 (R): C 177.294 177.294 176.845 0.449 RESID 273 (R): CA 59.150 59.150 58.019 1.131 RESID 273 (R): CB 30.249 30.249 29.844 0.405 RESID 274 (D): N 116.531 116.531 117.283 -0.752 RESID 274 (D): HA 4.394 4.394 4.584 -0.190 RESID 274 (D): C 176.287 176.287 177.018 -0.731 RESID 274 (D): CA 55.013 55.013 55.788 -0.775 RESID 274 (D): CB 38.743 38.743 40.806 -2.063 RESID 275 (L): N 119.449 119.449 119.623 -0.174 RESID 275 (L): HA 4.422 4.422 4.331 0.091 RESID 275 (L): C 175.775 175.775 176.865 -1.090 RESID 275 (L): CA 53.986 53.986 54.669 -0.683 RESID 275 (L): CB 41.189 41.189 42.774 -1.585 RESID 276 (A): N 120.138 120.138 121.917 -1.779 RESID 276 (A): HA 4.193 4.193 4.172 0.021 RESID 276 (A): C 178.151 178.151 176.445 1.706 RESID 276 (A): CA 52.193 52.193 52.996 -0.803 RESID 276 (A): CB 19.789 19.789 19.980 -0.191 RESID 277 (D): N 120.481 120.481 120.276 0.205 RESID 277 (D): HA 4.675 4.675 4.786 -0.111 RESID 277 (D): C 175.832 175.832 174.878 0.954 RESID 277 (D): CA 54.497 54.497 53.349 1.147 RESID 277 (D): CB 41.128 41.128 42.130 -1.002 RESID 278 (E): N 125.411 125.411 120.678 4.733 RESID 278 (E): HA 4.724 4.724 4.660 0.064 RESID 278 (E): C 174.468 174.468 176.216 -1.748 RESID 278 (E): CA 53.412 53.412 53.992 -0.580 RESID 278 (E): CB 30.265 30.265 29.197 1.068 RESID 279 (P): HA 4.401 4.401 4.230 0.171 RESID 279 (P): C 176.774 176.774 178.693 -1.919 RESID 279 (P): CA 63.222 63.222 65.849 -2.627 RESID 279 (P): CB 32.237 32.237 31.725 0.512 RESID 280 (S): N 115.767 115.767 112.432 3.335 RESID 280 (S): HA 4.400 4.400 4.309 0.091 RESID 280 (S): C 174.367 174.367 175.269 -0.902 RESID 280 (S): CA 58.311 58.311 60.950 -2.639 RESID 280 (S): CB 63.731 63.731 62.911 0.820 RESID 281 (L): N 123.948 123.948 120.153 3.795 RESID 281 (L): HA 4.376 4.376 4.430 -0.054 RESID 281 (L): C 176.913 176.913 178.367 -1.454 RESID 281 (L): CA 55.022 55.022 56.252 -1.230 RESID 281 (L): CB 42.499 42.499 42.743 -0.244 RESID 282 (E): N 121.552 121.552 117.630 3.922 RESID 282 (E): HA 4.247 4.247 4.286 -0.039 RESID 282 (E): C 174.914 174.914 176.946 -2.032 RESID 282 (E): CA 56.369 56.369 56.738 -0.369 RESID 282 (E): CB 30.657 30.657 29.815 0.842 N HA C CA CB H RESID 97 (S): 1.685 0.152 -1.289 -6.200 1.224 ----- RESID 98 (P): ----- 0.293 -1.822 -3.537 1.036 ----- RESID 99 (T): 0.095 -0.238 -0.366 -4.041 1.929 ----- RESID 100 (L): 2.278 0.306 0.978 0.654 -0.440 ----- RESID 101 (Q): -0.581 0.182 -0.298 1.022 0.187 ----- RESID 102 (W): 3.286 -0.229 0.033 4.361 0.678 ----- RESID 103 (Q): -3.055 0.957 -0.441 1.958 0.522 ----- RESID 104 (Q): -0.507 0.016 1.671 0.168 -0.135 ----- RESID 105 (Q): 1.821 0.122 0.769 -0.060 0.499 ----- RESID 106 (Q): -1.873 -0.208 2.058 -1.367 -2.478 ----- RESID 107 (V): 1.442 -0.317 -0.558 2.478 0.502 ----- RESID 108 (A): 2.215 0.288 1.616 0.024 -0.186 ----- RESID 109 (Q): -0.761 0.010 0.625 0.043 -0.280 ----- RESID 110 (F): 0.573 0.223 -0.448 -0.855 0.785 ----- RESID 111 (S): -0.695 -0.558 0.493 -0.042 0.017 ----- RESID 112 (T): -1.126 -0.396 -0.632 0.710 -0.287 ----- RESID 113 (V): 3.610 0.072 0.558 0.851 0.985 ----- RESID 114 (R): 0.131 -0.385 0.570 0.834 0.810 ----- RESID 115 (Q): 1.509 0.039 0.664 0.182 -0.015 ----- RESID 116 (N): 2.275 -0.231 0.804 -0.025 -0.618 ----- RESID 117 (V): 5.187 0.044 0.515 1.044 -0.107 ----- RESID 118 (N): -1.980 -0.139 1.062 0.416 0.558 ----- RESID 119 (K): -0.355 0.086 -0.917 -0.664 0.529 ----- RESID 120 (H): -3.089 0.415 -1.556 -3.108 1.412 ----- RESID 121 (R): 1.378 0.144 -0.344 1.377 0.252 ----- RESID 122 (S): -1.150 -0.141 0.125 0.687 -0.688 ----- RESID 123 (H): 1.188 -0.185 0.162 0.548 -0.006 ----- RESID 124 (W): -0.464 0.000 -0.184 1.394 0.501 ----- RESID 125 (K): -1.301 0.062 -0.929 -0.371 -0.079 ----- RESID 126 (S): -1.136 -0.063 -0.353 -0.475 0.452 ----- RESID 127 (Q): 1.477 -0.424 1.197 -0.407 -2.747 ----- RESID 128 (Q): 6.269 -0.488 0.340 1.942 -0.767 ----- RESID 129 (L): 4.805 0.251 -1.127 -4.112 1.641 ----- RESID 130 (D): 6.540 0.120 -0.814 -1.384 1.432 ----- RESID 131 (S): 4.501 -0.054 -0.153 0.376 0.034 ----- RESID 132 (N): 3.918 0.178 2.351 0.300 -1.663 ----- RESID 133 (V): 3.193 -0.921 0.934 1.743 -3.555 ----- RESID 134 (T): 0.495 -0.293 -0.772 -0.184 0.336 ----- RESID 135 (M): -1.280 -1.368 -0.968 0.945 -0.585 ----- RESID 136 (P): ----- 0.087 -0.834 -1.330 -0.556 ----- RESID 137 (K): -3.104 0.253 2.273 0.219 -0.615 ----- RESID 138 (S): 2.688 0.009 -0.657 2.597 -0.098 ----- RESID 139 (E): -1.072 0.212 -0.484 0.188 -0.368 ----- RESID 140 (D): 3.487 -0.031 -1.938 -1.772 -0.220 ----- RESID 141 (E): 5.645 -1.484 -0.541 0.106 0.240 ----- RESID 142 (E): -2.659 -0.106 0.792 0.571 0.625 ----- RESID 143 (G): 0.908 ----- 1.580 0.664 ----- ----- RESID 144 (W): 1.288 -0.377 -0.218 1.405 0.911 ----- RESID 145 (K): 0.454 -0.485 -1.115 1.242 0.149 ----- RESID 146 (K): -2.225 -0.279 0.788 0.460 0.284 ----- RESID 147 (F): 2.155 -0.144 -2.474 1.711 1.274 ----- RESID 148 (C): -5.204 -0.011 -1.468 -0.448 0.113 ----- RESID 149 (L): -4.921 -0.032 1.310 0.637 0.796 ----- RESID 150 (G): -0.144 ----- -0.095 -0.318 ----- ----- RESID 151 (E): -4.973 ----- ----- ----- ----- ----- RESID 152 (K): ----- 0.054 -0.290 -0.620 0.099 ----- RESID 153 (L): 3.758 0.233 -0.343 -1.403 0.840 ----- RESID 154 (C): -1.595 0.228 -1.203 0.711 0.785 ----- RESID 155 (A): 2.647 0.249 0.217 -1.282 -0.390 ----- RESID 156 (D): 4.132 -0.023 0.242 -0.047 -2.227 ----- RESID 157 (G): 0.796 ----- -0.116 -0.638 ----- ----- RESID 158 (A): 3.489 0.019 1.355 0.378 -0.353 ----- RESID 159 (V): -0.917 0.075 1.124 0.029 1.982 ----- RESID 160 (G): -3.187 ----- -1.928 -1.859 ----- ----- RESID 161 (P): ----- 0.101 0.344 -0.943 0.212 ----- RESID 162 (A): 3.911 -0.174 0.966 -0.175 0.459 ----- RESID 163 (T): -5.490 0.200 -1.279 -0.626 0.797 ----- RESID 164 (N): 2.496 0.246 0.214 -1.003 0.896 ----- RESID 165 (E): 1.883 -0.267 0.368 1.014 2.761 ----- RESID 166 (S): 2.723 -0.070 -0.836 0.942 -0.106 ----- RESID 167 (P): ----- 0.160 -0.173 -0.997 0.042 ----- RESID 168 (G): 6.925 ----- -0.910 0.200 ----- ----- RESID 169 (I): -1.618 0.062 0.184 -1.733 0.049 ----- RESID 170 (D): 1.663 0.020 1.437 0.150 -1.346 ----- RESID 171 (Y): 1.533 -0.148 -0.289 0.696 -0.925 ----- RESID 172 (V): -2.495 -0.150 ----- 1.110 2.297 ----- RESID 173 (Q): -0.338 -0.159 ----- 1.368 1.280 ----- RESID 174 (I): -6.091 -0.125 -0.945 -0.448 -0.608 ----- RESID 175 (G): 2.888 ----- -1.284 -0.353 ----- ----- RESID 176 (F): -1.737 -0.852 2.914 ----- -0.099 ----- RESID 178 (P): ----- ----- -1.142 -1.352 -6.053 ----- RESID 179 (L): 2.068 -0.631 0.444 0.212 -2.387 ----- RESID 180 (L): 8.579 -0.262 ----- 0.878 -1.463 ----- RESID 181 (S): ----- ----- -1.234 0.643 0.528 ----- RESID 182 (I): -2.899 0.332 0.342 0.373 1.705 ----- RESID 183 (V): -7.895 0.695 2.390 -0.958 -0.151 ----- RESID 184 (S): 2.779 -0.076 -1.278 1.572 0.048 ----- RESID 185 (R): -3.519 -0.036 -0.269 -0.037 0.609 ----- RESID 186 (M): 0.049 0.114 0.053 0.952 2.145 ----- RESID 187 (N): 2.689 0.176 -1.297 -1.893 -2.640 ----- RESID 188 (Q): -5.001 -0.245 1.179 -0.169 -0.265 ----- RESID 189 (A): 3.903 -0.046 1.066 -0.198 -0.887 ----- RESID 190 (T): 1.437 -0.249 -1.982 1.242 -0.322 ----- RESID 191 (V): 1.210 -0.474 -0.373 1.388 0.393 ----- RESID 192 (T): -2.622 -0.537 -1.160 0.529 -0.295 ----- RESID 193 (S): 1.613 -0.572 -3.054 1.863 5.466 ----- RESID 194 (V): -1.614 -0.846 0.943 0.839 -1.610 ----- RESID 195 (L): 1.473 -0.140 0.765 1.470 -0.108 ----- RESID 196 (E): 3.811 0.416 -0.216 0.566 -1.457 ----- RESID 197 (Y): -0.016 0.387 2.409 -2.393 -1.590 ----- RESID 198 (L): -0.887 0.840 0.404 0.197 0.615 ----- RESID 199 (S): 2.128 0.126 1.680 1.175 -0.341 ----- RESID 200 (N): 3.092 -0.060 2.224 0.525 -1.177 ----- RESID 201 (W): 1.618 0.162 1.430 2.753 0.156 ----- RESID 202 (F): 2.611 -0.012 0.370 -3.284 -4.776 ----- RESID 203 (G): -1.279 ----- -0.490 1.290 ----- ----- RESID 204 (E): -4.554 -0.193 -0.103 -0.864 1.156 ----- RESID 205 (R): 1.541 -0.117 -1.625 -1.518 1.273 ----- RESID 206 (D): -4.178 0.684 0.519 -1.857 0.622 ----- RESID 207 (F): 4.125 -0.253 -0.086 3.471 2.204 ----- RESID 208 (T): -3.347 0.969 -1.335 -4.186 0.694 ----- RESID 209 (P): ----- -0.276 0.322 1.560 0.765 ----- RESID 210 (E): -4.595 -0.336 0.619 2.397 -1.092 ----- RESID 211 (L): -1.762 -0.312 -0.695 0.367 0.785 ----- RESID 212 (G): -0.192 ----- -1.435 1.865 ----- ----- RESID 213 (R): -2.777 -1.315 0.711 0.800 -0.799 ----- RESID 214 (W): -2.450 -0.504 0.236 2.268 0.557 ----- RESID 215 (L): -3.248 0.180 -0.073 0.141 0.323 ----- RESID 216 (Y): 1.218 -0.234 -1.315 0.725 3.056 ----- RESID 217 (A): -0.983 -0.004 0.613 0.929 2.718 ----- RESID 218 (L): -2.522 0.288 0.730 0.846 -0.876 ----- RESID 219 (L): -2.035 0.110 0.916 0.290 -0.058 ----- RESID 220 (A): 0.488 -0.413 -0.222 0.552 -0.313 ----- RESID 221 (C): -2.465 -0.156 1.308 2.445 0.315 ----- RESID 222 (L): 0.569 0.016 0.138 0.688 0.999 ----- RESID 223 (E): 2.042 -0.194 -1.711 1.062 0.186 ----- RESID 224 (K): -0.758 0.302 -0.306 -4.198 2.494 ----- RESID 225 (P): ----- 0.079 -0.083 -1.266 1.885 ----- RESID 226 (L): -0.326 -0.359 2.382 0.964 -1.900 ----- RESID 227 (L): -1.391 -0.348 0.062 1.673 -2.347 ----- RESID 228 (P): ----- 0.083 0.697 0.921 0.083 ----- RESID 229 (E): -1.834 -0.038 0.000 0.436 -0.373 ----- RESID 230 (A): -1.570 0.032 -0.911 -0.598 1.015 ----- RESID 231 (H): 0.606 -0.244 -1.127 0.765 0.514 ----- RESID 232 (S): -4.050 -0.126 0.684 -0.093 -0.517 ----- RESID 233 (L): 0.579 0.092 1.367 0.083 0.633 ----- RESID 234 (I): -1.995 0.550 -0.179 1.278 -0.130 ----- RESID 235 (R): 2.574 -0.113 -0.754 0.709 ----- ----- RESID 236 (Q): 1.428 -0.063 -0.025 -0.071 -0.203 ----- RESID 237 (L): 4.605 0.204 0.372 0.324 1.407 ----- RESID 238 (A): -0.143 0.062 -0.082 0.975 -0.177 ----- RESID 239 (R): 1.322 -0.045 0.658 1.206 -0.610 ----- RESID 240 (R): 1.119 ----- 0.689 -1.728 ----- ----- RESID 241 (C): -0.698 0.251 0.065 2.506 0.289 ----- RESID 242 (S): 0.028 -0.055 ----- 0.346 -0.122 ----- RESID 243 (E): 0.695 0.010 0.745 0.346 0.433 ----- RESID 244 (V): -0.163 0.189 0.317 -0.071 0.998 ----- RESID 245 (R): 3.200 -0.283 -0.096 0.730 0.685 ----- RESID 246 (L): -1.493 0.112 -0.070 0.708 0.015 ----- RESID 247 (L): 0.603 0.093 0.578 -0.168 -0.175 ----- RESID 248 (V): -1.544 0.108 -0.189 -0.285 -0.320 ----- RESID 249 (D): -0.208 0.085 0.216 0.829 0.764 ----- RESID 250 (S): -1.921 -0.011 0.141 0.180 -1.096 ----- RESID 251 (K): -2.537 -0.104 -0.579 -0.633 -0.192 ----- RESID 252 (D): -1.024 0.074 -1.479 -0.792 0.200 ----- RESID 253 (D): 2.643 0.202 ----- -1.678 2.814 ----- RESID 254 (E): 10.221 ----- ----- 0.802 0.435 ----- RESID 255 (R): 0.067 -0.243 -0.188 1.310 ----- ----- RESID 256 (V): -6.307 -0.462 ----- 2.078 -0.987 ----- RESID 257 (P): ----- -0.607 -0.549 -0.349 0.911 ----- RESID 258 (A): -2.212 -0.179 -1.153 0.014 2.896 ----- RESID 259 (L): -1.499 -0.184 -0.455 0.181 -0.465 ----- RESID 260 (N): -1.548 -0.269 0.985 -0.055 -0.918 ----- RESID 261 (L): 2.040 0.054 -2.367 -3.527 -0.236 ----- RESID 262 (L): -1.098 -0.126 -0.207 1.239 1.281 ----- RESID 263 (I): -0.923 -0.388 0.988 2.470 1.871 ----- RESID 264 (C): 0.954 0.288 -0.858 -0.628 -0.319 ----- RESID 265 (L): -3.453 -0.018 1.623 0.892 -0.818 ----- RESID 266 (V): 0.265 0.008 ----- 1.083 0.938 ----- RESID 267 (S): -2.496 -0.211 -0.349 -1.059 0.663 ----- RESID 268 (R): -3.267 0.384 -0.804 -1.983 0.792 ----- RESID 269 (Y): -0.305 0.210 -1.127 0.864 0.184 ----- RESID 270 (F): -0.762 -0.048 0.428 -0.404 -1.184 ----- RESID 271 (D): -3.752 0.002 -0.685 1.085 -0.737 ----- RESID 272 (Q): -0.514 0.479 -0.234 -4.018 -1.007 ----- RESID 273 (R): -0.675 -0.171 0.449 1.131 0.405 ----- RESID 274 (D): -0.752 -0.190 -0.731 -0.775 -2.063 ----- RESID 275 (L): -0.174 0.091 -1.090 -0.683 -1.585 ----- RESID 276 (A): -1.779 0.021 1.706 -0.803 -0.191 ----- RESID 277 (D): 0.205 -0.111 0.954 1.147 -1.002 ----- RESID 278 (E): 4.733 0.064 -1.748 -0.580 1.068 ----- RESID 279 (P): ----- 0.171 -1.919 -2.627 0.512 ----- RESID 280 (S): 3.335 0.091 -0.902 -2.639 0.820 ----- RESID 281 (L): 3.795 -0.054 -1.454 -1.230 -0.244 ----- RESID 282 (E): 3.922 -0.039 -2.032 -0.369 0.842 ----- DATA CS_STAT_INFO N RMS: 2.894 ppm Count: 173 Average Difference: -0.186 +/- 2.896 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 181 Average Difference: 0.040 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 1.076 ppm Count: 177 Average Difference: 0.050 +/- 1.078 ppm DATA CS_STAT_INFO CA RMS: 1.515 ppm Count: 184 Average Difference: -0.062 +/- 1.518 ppm DATA CS_STAT_INFO CB RMS: 1.333 ppm Count: 174 Average Difference: -0.111 +/- 1.332 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 96 (Y): HA 4.500 4.500 4.621 -0.121 RESID 96 (Y): C 175.185 175.185 174.760 0.425 RESID 96 (Y): CA 57.577 57.577 58.898 -1.321 RESID 96 (Y): CB 38.975 38.975 38.841 0.134 RESID 97 (S): N 117.165 117.165 115.632 1.533 RESID 97 (S): HA 4.445 4.445 4.642 -0.197 RESID 97 (S): C 172.747 172.747 174.387 -1.640 RESID 97 (S): CA 56.428 56.428 59.971 -3.543 RESID 97 (S): CB 63.554 63.554 62.956 0.598 RESID 98 (P): HA 4.608 4.608 4.635 -0.027 RESID 98 (P): C 177.281 177.281 177.334 -0.053 RESID 98 (P): CA 62.243 62.243 63.681 -1.438 RESID 98 (P): CB 32.637 32.637 31.184 1.453 RESID 99 (T): N 113.440 113.440 115.967 -2.527 RESID 99 (T): HA 4.243 4.243 4.130 0.113 RESID 99 (T): C 175.850 175.850 175.917 -0.067 RESID 99 (T): CA 61.853 61.853 64.519 -2.666 RESID 99 (T): CB 70.651 70.651 68.324 2.327 RESID 100 (L): N 122.812 122.812 121.583 1.229 RESID 100 (L): HA 4.096 4.096 4.070 0.026 RESID 100 (L): C 179.152 179.152 178.983 0.169 RESID 100 (L): CA 58.127 58.127 58.245 -0.118 RESID 100 (L): CB 41.270 41.270 40.938 0.332 RESID 101 (Q): N 117.908 117.908 118.424 -0.516 RESID 101 (Q): HA 4.126 4.126 4.348 -0.222 RESID 101 (Q): C 178.219 178.219 179.347 -1.128 RESID 101 (Q): CA 59.803 59.803 58.671 1.132 RESID 101 (Q): CB 28.137 28.137 28.107 0.030 RESID 102 (W): N 121.784 121.784 120.969 0.815 RESID 102 (W): HA 4.155 4.155 4.479 -0.324 RESID 102 (W): C 178.685 178.685 178.630 0.055 RESID 102 (W): CA 62.579 62.579 60.458 2.121 RESID 102 (W): CB 29.029 29.029 29.149 -0.120 RESID 103 (Q): N 117.024 117.024 116.717 0.307 RESID 103 (Q): HA 3.980 3.980 4.032 -0.052 RESID 103 (Q): C 178.050 178.050 179.168 -1.118 RESID 103 (Q): CA 60.048 60.048 58.840 1.208 RESID 103 (Q): CB 27.808 27.808 28.311 -0.502 RESID 104 (Q): N 117.440 117.440 118.649 -1.209 RESID 104 (Q): HA 3.918 3.918 4.055 -0.137 RESID 104 (Q): C 179.675 179.675 178.068 1.607 RESID 104 (Q): CA 59.003 59.003 59.020 -0.017 RESID 104 (Q): CB 28.017 28.017 28.517 -0.500 RESID 105 (Q): N 120.643 120.643 118.719 1.924 RESID 105 (Q): HA 4.048 4.048 3.792 0.256 RESID 105 (Q): C 178.973 178.973 177.947 1.026 RESID 105 (Q): CA 58.756 58.756 58.932 -0.176 RESID 105 (Q): CB 27.881 27.881 27.359 0.522 RESID 106 (Q): N 117.528 117.528 119.163 -1.635 RESID 106 (Q): HA 3.899 3.899 4.066 -0.167 RESID 106 (Q): C 180.383 180.383 178.560 1.823 RESID 106 (Q): CA 57.248 57.248 58.733 -1.485 RESID 106 (Q): CB 25.974 25.974 28.652 -2.678 RESID 107 (V): N 122.091 122.091 120.103 1.988 RESID 107 (V): HA 3.510 3.510 3.820 -0.310 RESID 107 (V): C 177.335 177.335 177.823 -0.488 RESID 107 (V): CA 67.461 67.461 65.667 1.794 RESID 107 (V): CB 31.668 31.668 31.247 0.421 RESID 108 (A): N 123.158 123.158 122.355 0.803 RESID 108 (A): HA 4.214 4.214 3.891 0.323 RESID 108 (A): C 181.095 181.095 179.419 1.676 RESID 108 (A): CA 55.399 55.399 55.671 -0.272 RESID 108 (A): CB 17.894 17.894 18.249 -0.355 RESID 109 (Q): N 117.356 117.356 118.250 -0.894 RESID 109 (Q): HA 4.130 4.130 4.100 0.030 RESID 109 (Q): C 178.527 178.527 177.957 0.570 RESID 109 (Q): CA 58.554 58.554 58.315 0.239 RESID 109 (Q): CB 28.292 28.292 28.607 -0.315 RESID 110 (F): N 121.228 121.228 120.700 0.528 RESID 110 (F): HA 4.414 4.414 4.110 0.304 RESID 110 (F): C 177.032 177.032 177.342 -0.310 RESID 110 (F): CA 60.296 60.296 61.443 -1.147 RESID 110 (F): CB 39.876 39.876 39.249 0.627 RESID 111 (S): N 113.322 113.322 113.555 -0.233 RESID 111 (S): HA 3.831 3.831 4.227 -0.396 RESID 111 (S): C 177.382 177.382 176.863 0.519 RESID 111 (S): CA 62.141 62.141 61.563 0.578 RESID 111 (S): CB 62.815 62.815 63.152 -0.337 RESID 112 (T): N 118.330 118.330 118.873 -0.543 RESID 112 (T): HA 3.919 3.919 4.060 -0.141 RESID 112 (T): C 176.028 176.028 176.503 -0.475 RESID 112 (T): CA 66.668 66.668 66.476 0.192 RESID 112 (T): CB 68.590 68.590 68.757 -0.167 RESID 113 (V): N 124.537 124.537 120.828 3.709 RESID 113 (V): HA 3.634 3.634 3.525 0.109 RESID 113 (V): C 178.449 178.449 177.639 0.810 RESID 113 (V): CA 67.193 67.193 66.334 0.859 RESID 113 (V): CB 31.856 31.856 30.927 0.929 RESID 114 (R): N 118.481 118.481 118.041 0.440 RESID 114 (R): HA 3.533 3.533 3.876 -0.343 RESID 114 (R): C 179.350 179.350 178.800 0.550 RESID 114 (R): CA 60.002 60.002 59.063 0.938 RESID 114 (R): CB 30.391 30.391 29.386 1.005 RESID 115 (Q): N 119.179 119.179 117.927 1.252 RESID 115 (Q): HA 4.089 4.089 4.081 0.008 RESID 115 (Q): C 178.700 178.700 178.168 0.532 RESID 115 (Q): CA 58.828 58.828 57.942 0.886 RESID 115 (Q): CB 28.230 28.230 27.798 0.432 RESID 116 (N): N 120.054 120.054 118.654 1.400 RESID 116 (N): HA 4.334 4.334 4.200 0.134 RESID 116 (N): C 178.100 178.100 177.276 0.824 RESID 116 (N): CA 56.052 56.052 55.770 0.282 RESID 116 (N): CB 37.526 37.526 38.380 -0.854 RESID 117 (V): N 122.251 122.251 119.483 2.768 RESID 117 (V): HA 3.699 3.699 3.533 0.166 RESID 117 (V): C 178.103 178.103 177.174 0.929 RESID 117 (V): CA 66.907 66.907 65.667 1.240 RESID 117 (V): CB 31.575 31.575 31.445 0.130 RESID 118 (N): N 116.050 116.050 117.972 -1.922 RESID 118 (N): HA 4.434 4.434 4.394 0.040 RESID 118 (N): C 178.086 178.086 177.617 0.469 RESID 118 (N): CA 56.501 56.501 56.331 0.170 RESID 118 (N): CB 38.954 38.954 38.424 0.530 RESID 119 (K): N 119.425 119.425 118.932 0.493 RESID 119 (K): HA 4.043 4.043 4.109 -0.066 RESID 119 (K): C 178.586 178.586 179.163 -0.577 RESID 119 (K): CA 59.138 59.138 59.038 0.100 RESID 119 (K): CB 32.884 32.884 32.495 0.389 RESID 120 (H): N 114.200 114.200 116.371 -2.171 RESID 120 (H): HA 5.122 5.122 4.540 0.582 RESID 120 (H): C 175.955 175.955 176.562 -0.607 RESID 120 (H): CA 56.461 56.461 55.859 0.602 RESID 120 (H): CB 31.124 31.124 29.078 2.046 RESID 121 (R): N 122.648 122.648 120.778 1.870 RESID 121 (R): HA 4.262 4.262 4.193 0.069 RESID 121 (R): C 177.934 177.934 178.190 -0.256 RESID 121 (R): CA 61.263 61.263 60.084 1.179 RESID 121 (R): CB 30.398 30.398 30.132 0.266 RESID 122 (S): N 112.283 112.283 113.537 -1.254 RESID 122 (S): HA 4.101 4.101 4.233 -0.132 RESID 122 (S): C 176.528 176.528 176.216 0.312 RESID 122 (S): CA 61.974 61.974 61.248 0.726 RESID 122 (S): CB 62.389 62.389 62.862 -0.473 RESID 123 (H): N 121.322 121.322 121.304 0.018 RESID 123 (H): HA 4.086 4.086 4.233 -0.147 RESID 123 (H): C 177.890 177.890 177.796 0.094 RESID 123 (H): CA 59.262 59.262 58.652 0.610 RESID 123 (H): CB 29.235 29.235 29.383 -0.148 RESID 124 (W): N 120.217 120.217 119.816 0.401 RESID 124 (W): HA 4.188 4.188 4.035 0.153 RESID 124 (W): C 178.275 178.275 178.462 -0.187 RESID 124 (W): CA 60.368 60.368 59.413 0.954 RESID 124 (W): CB 29.688 29.688 29.399 0.289 RESID 125 (K): N 117.737 117.737 117.326 0.411 RESID 125 (K): HA 4.085 4.085 4.147 -0.062 RESID 125 (K): C 176.317 176.317 177.415 -1.098 RESID 125 (K): CA 58.549 58.549 58.776 -0.227 RESID 125 (K): CB 32.244 32.244 32.187 0.057 RESID 126 (S): N 111.437 111.437 113.563 -2.126 RESID 126 (S): HA 4.404 4.404 4.491 -0.087 RESID 126 (S): C 174.663 174.663 174.277 0.386 RESID 126 (S): CA 58.816 58.816 59.431 -0.615 RESID 126 (S): CB 64.064 64.064 63.276 0.788 RESID 127 (Q): N 121.065 121.065 118.851 2.214 RESID 127 (Q): HA 4.143 4.143 4.674 -0.531 RESID 127 (Q): C 175.675 175.675 174.183 1.492 RESID 127 (Q): CA 54.598 54.598 54.695 -0.097 RESID 127 (Q): CB 29.016 29.016 32.703 -3.687 RESID 128 (Q): N 122.790 122.790 118.941 3.849 RESID 128 (Q): HA 4.168 4.168 4.377 -0.209 RESID 128 (Q): C 176.252 176.252 176.977 -0.725 RESID 128 (Q): CA 56.279 56.279 55.274 1.005 RESID 128 (Q): CB 29.123 29.123 29.512 -0.389 RESID 129 (L): N 125.901 125.901 122.595 3.306 RESID 129 (L): HA 4.393 4.393 4.191 0.202 RESID 129 (L): C 177.327 177.327 175.606 1.721 RESID 129 (L): CA 54.367 54.367 55.563 -1.196 RESID 129 (L): CB 43.272 43.272 39.856 3.416 RESID 130 (D): N 123.337 123.337 117.557 5.780 RESID 130 (D): HA 4.527 4.527 4.864 -0.337 RESID 130 (D): C 177.425 177.425 177.016 0.409 RESID 130 (D): CA 55.088 55.088 54.565 0.523 RESID 130 (D): CB 41.968 41.968 43.041 -1.073 RESID 131 (S): N 117.891 117.891 116.654 1.237 RESID 131 (S): HA 4.202 4.202 4.295 -0.093 RESID 131 (S): C 174.632 174.632 174.966 -0.334 RESID 131 (S): CA 60.465 60.465 61.063 -0.598 RESID 131 (S): CB 63.170 63.170 63.682 -0.512 RESID 132 (N): N 118.046 118.046 110.571 7.475 RESID 132 (N): HA 4.672 4.672 4.696 -0.024 RESID 132 (N): C 174.753 174.753 173.671 1.082 RESID 132 (N): CA 53.673 53.673 53.210 0.463 RESID 132 (N): CB 38.334 38.334 39.030 -0.696 RESID 133 (V): N 121.404 121.404 121.626 -0.222 RESID 133 (V): HA 3.787 3.787 4.513 -0.726 RESID 133 (V): C 174.893 174.893 174.235 0.658 RESID 133 (V): CA 62.549 62.549 61.245 1.304 RESID 133 (V): CB 31.879 31.879 30.487 1.392 RESID 134 (T): N 123.751 123.751 125.213 -1.462 RESID 134 (T): HA 4.231 4.231 4.311 -0.080 RESID 134 (T): C 173.798 173.798 172.969 0.829 RESID 134 (T): CA 60.795 60.795 61.417 -0.622 RESID 134 (T): CB 69.548 69.548 69.663 -0.115 RESID 135 (M): N 126.730 126.730 126.486 0.244 RESID 135 (M): HA 3.330 3.330 4.089 -0.759 RESID 135 (M): C 172.995 172.995 174.712 -1.717 RESID 135 (M): CA 53.714 53.714 52.265 1.449 RESID 135 (M): CB 32.175 32.175 33.965 -1.790 RESID 136 (P): HA 4.071 4.071 4.181 -0.110 RESID 136 (P): C 175.496 175.496 176.029 -0.533 RESID 136 (P): CA 61.536 61.536 62.456 -0.921 RESID 136 (P): CB 30.477 30.477 29.779 0.698 RESID 137 (K): N 120.647 120.647 120.043 0.604 RESID 137 (K): HA 4.252 4.252 4.045 0.207 RESID 137 (K): C 179.964 179.964 177.983 1.981 RESID 137 (K): CA 56.651 56.651 56.972 -0.321 RESID 137 (K): CB 32.293 32.293 32.410 -0.117 RESID 138 (S): N 118.929 118.929 119.930 -1.001 RESID 138 (S): HA 4.170 4.170 4.213 -0.043 RESID 138 (S): C 175.171 175.171 174.752 0.419 RESID 138 (S): CA 63.324 63.324 60.952 2.372 RESID 138 (S): CB 62.860 62.860 62.889 -0.028 RESID 139 (E): N 117.137 117.137 118.191 -1.054 RESID 139 (E): HA 4.372 4.372 4.205 0.167 RESID 139 (E): C 175.738 175.738 176.315 -0.577 RESID 139 (E): CA 57.543 57.543 57.214 0.329 RESID 139 (E): CB 28.801 28.801 29.102 -0.301 RESID 140 (D): N 121.275 121.275 119.797 1.478 RESID 140 (D): HA 4.626 4.626 4.858 -0.232 RESID 140 (D): C 173.775 173.775 176.807 -3.032 RESID 140 (D): CA 52.445 52.445 52.777 -0.332 RESID 140 (D): CB 39.864 39.864 41.485 -1.621 RESID 141 (E): N 127.790 127.790 122.068 5.722 RESID 141 (E): HA 2.317 2.317 3.688 -1.371 RESID 141 (E): C 177.695 177.695 178.334 -0.639 RESID 141 (E): CA 59.241 59.241 60.372 -1.131 RESID 141 (E): CB 29.779 29.779 29.443 0.336 RESID 142 (E): N 116.405 116.405 119.404 -2.999 RESID 142 (E): HA 3.921 3.921 3.905 0.016 RESID 142 (E): C 179.454 179.454 178.988 0.466 RESID 142 (E): CA 58.891 58.891 58.504 0.387 RESID 142 (E): CB 29.018 29.018 28.946 0.072 RESID 143 (G): N 108.715 108.715 107.013 1.702 RESID 143 (G): C 177.624 177.624 175.871 1.753 RESID 143 (G): CA 47.291 47.291 46.568 0.723 RESID 144 (W): N 123.257 123.257 123.069 0.188 RESID 144 (W): HA 4.178 4.178 4.619 -0.441 RESID 144 (W): C 178.411 178.411 178.753 -0.342 RESID 144 (W): CA 61.970 61.970 59.354 2.616 RESID 144 (W): CB 30.110 30.110 29.139 0.971 RESID 145 (K): N 119.430 119.430 120.631 -1.201 RESID 145 (K): HA 3.467 3.467 3.936 -0.469 RESID 145 (K): C 177.648 177.648 178.666 -1.018 RESID 145 (K): CA 61.396 61.396 60.054 1.342 RESID 145 (K): CB 32.320 32.320 32.426 -0.106 RESID 146 (K): N 116.685 116.685 118.118 -1.433 RESID 146 (K): HA 3.753 3.753 4.059 -0.306 RESID 146 (K): C 179.491 179.491 178.790 0.701 RESID 146 (K): CA 59.467 59.467 58.914 0.553 RESID 146 (K): CB 32.554 32.554 31.904 0.650 RESID 147 (F): N 122.791 122.791 120.327 2.464 RESID 147 (F): HA 4.148 4.148 4.350 -0.202 RESID 147 (F): C 175.416 175.416 177.176 -1.760 RESID 147 (F): CA 61.782 61.782 60.914 0.868 RESID 147 (F): CB 40.396 40.396 39.426 0.970 RESID 148 (C): N 113.276 113.276 116.770 -3.494 RESID 148 (C): HA 4.021 4.021 4.190 -0.169 RESID 148 (C): C 175.146 175.146 177.154 -2.008 RESID 148 (C): CA 62.265 62.265 63.025 -0.760 RESID 148 (C): CB 27.880 27.880 27.325 0.555 RESID 149 (L): N 112.756 112.756 120.035 -7.279 RESID 149 (L): HA 4.218 4.218 4.248 -0.030 RESID 149 (L): C 177.534 177.534 178.882 -1.348 RESID 149 (L): CA 54.252 54.252 57.828 -3.576 RESID 149 (L): CB 41.974 41.974 41.519 0.455 RESID 150 (G): N 107.092 107.092 103.469 3.623 RESID 150 (G): C 173.375 173.375 175.817 -2.442 RESID 150 (G): CA 44.666 44.666 46.020 -1.353 RESID 151 (E): N 118.364 118.364 118.981 -0.617 RESID 152 (K): HA 4.106 4.106 4.058 0.048 RESID 152 (K): C 178.231 178.231 178.653 -0.422 RESID 152 (K): CA 58.885 58.885 58.900 -0.015 RESID 152 (K): CB 32.213 32.213 32.093 0.120 RESID 153 (L): N 119.657 119.657 118.609 1.048 RESID 153 (L): HA 4.385 4.385 3.979 0.406 RESID 153 (L): C 178.463 178.463 178.955 -0.492 RESID 153 (L): CA 56.188 56.188 57.106 -0.918 RESID 153 (L): CB 42.157 42.157 41.493 0.664 RESID 154 (C): N 116.158 116.158 117.954 -1.796 RESID 154 (C): HA 4.548 4.548 4.241 0.307 RESID 154 (C): C 174.526 174.526 176.363 -1.837 RESID 154 (C): CA 60.472 60.472 60.833 -0.361 RESID 154 (C): CB 27.945 27.945 27.119 0.826 RESID 155 (A): N 124.147 124.147 120.262 3.885 RESID 155 (A): HA 4.380 4.380 4.280 0.100 RESID 155 (A): C 177.391 177.391 176.231 1.160 RESID 155 (A): CA 52.727 52.727 52.437 0.290 RESID 155 (A): CB 19.354 19.354 18.802 0.552 RESID 156 (D): N 119.603 119.603 116.920 2.683 RESID 156 (D): HA 4.608 4.608 4.289 0.319 RESID 156 (D): C 176.796 176.796 175.292 1.504 RESID 156 (D): CA 54.630 54.630 54.714 -0.084 RESID 156 (D): CB 41.169 41.169 39.916 1.253 RESID 157 (G): N 109.205 109.205 109.474 -0.269 RESID 157 (G): C 173.865 173.865 174.263 -0.398 RESID 157 (G): CA 45.414 45.414 44.602 0.812 RESID 158 (A): N 123.588 123.588 128.448 -4.860 RESID 158 (A): HA 4.371 4.371 3.990 0.381 RESID 158 (A): C 177.642 177.642 177.767 -0.125 RESID 158 (A): CA 52.464 52.464 52.546 -0.082 RESID 158 (A): CB 19.364 19.364 17.640 1.724 RESID 159 (V): N 118.925 118.925 120.953 -2.028 RESID 159 (V): HA 4.172 4.172 3.592 0.580 RESID 159 (V): C 176.331 176.331 176.939 -0.608 RESID 159 (V): CA 62.091 62.091 64.365 -2.274 RESID 159 (V): CB 32.935 32.935 31.974 0.961 RESID 160 (G): N 112.655 112.655 104.653 8.002 RESID 160 (G): C 171.620 171.620 173.206 -1.586 RESID 160 (G): CA 44.473 44.473 45.275 -0.802 RESID 161 (P): HA 4.422 4.422 4.408 0.014 RESID 161 (P): C 176.808 176.808 176.543 0.265 RESID 161 (P): CA 63.101 63.101 63.366 -0.265 RESID 161 (P): CB 32.203 32.203 31.883 0.320 RESID 162 (A): N 124.348 124.348 120.065 4.283 RESID 162 (A): HA 4.380 4.380 4.110 0.270 RESID 162 (A): C 178.026 178.026 177.012 1.014 RESID 162 (A): CA 52.450 52.450 52.714 -0.264 RESID 162 (A): CB 19.240 19.240 17.910 1.330 RESID 163 (T): N 113.128 113.128 112.491 0.637 RESID 163 (T): HA 4.328 4.328 4.196 0.132 RESID 163 (T): C 174.355 174.355 175.532 -1.177 RESID 163 (T): CA 61.670 61.670 63.840 -2.170 RESID 163 (T): CB 69.971 69.971 69.092 0.879 RESID 164 (N): N 120.319 120.319 121.848 -1.529 RESID 164 (N): HA 4.697 4.697 4.629 0.068 RESID 164 (N): C 174.988 174.988 174.621 0.367 RESID 164 (N): CA 53.427 53.427 53.508 -0.081 RESID 164 (N): CB 38.927 38.927 36.552 2.375 RESID 165 (E): N 120.868 120.868 120.568 0.300 RESID 165 (E): HA 4.289 4.289 4.390 -0.101 RESID 165 (E): C 176.177 176.177 175.955 0.222 RESID 165 (E): CA 56.577 56.577 55.824 0.753 RESID 165 (E): CB 30.417 30.417 28.945 1.472 RESID 166 (S): N 117.833 117.833 116.170 1.663 RESID 166 (S): HA 4.740 4.740 4.325 0.415 RESID 166 (S): C 172.694 172.694 173.702 -1.008 RESID 166 (S): CA 56.198 56.198 58.696 -2.498 RESID 166 (S): CB 63.407 63.407 63.168 0.239 RESID 167 (P): HA 4.429 4.429 4.536 -0.107 RESID 167 (P): C 177.265 177.265 176.844 0.421 RESID 167 (P): CA 63.422 63.422 64.008 -0.586 RESID 167 (P): CB 32.082 32.082 32.254 -0.172 RESID 168 (G): N 108.837 108.837 106.193 2.644 RESID 168 (G): C 173.590 173.590 174.046 -0.456 RESID 168 (G): CA 45.059 45.059 44.925 0.134 RESID 169 (I): N 119.691 119.691 119.025 0.666 RESID 169 (I): HA 4.001 4.001 4.414 -0.413 RESID 169 (I): C 175.275 175.275 173.855 1.420 RESID 169 (I): CA 60.878 60.878 59.822 1.056 RESID 169 (I): CB 38.625 38.625 41.481 -2.856 RESID 170 (D): N 124.583 124.583 122.018 2.565 RESID 170 (D): HA 4.552 4.552 4.607 -0.055 RESID 170 (D): C 176.515 176.515 175.736 0.779 RESID 170 (D): CA 53.250 53.250 52.594 0.656 RESID 170 (D): CB 40.985 40.985 41.439 -0.454 RESID 171 (Y): N 122.414 122.414 121.821 0.593 RESID 171 (Y): HA 4.135 4.135 4.091 0.044 RESID 171 (Y): C 177.214 177.214 177.251 -0.037 RESID 171 (Y): CA 58.577 58.577 59.600 -1.023 RESID 171 (Y): CB 36.911 36.911 37.130 -0.220 RESID 172 (V): N 120.335 120.335 119.591 0.744 RESID 172 (V): HA 3.829 3.829 3.679 0.150 RESID 172 (V): CA 64.861 64.861 66.111 -1.250 RESID 172 (V): CB 31.768 31.768 31.535 0.233 RESID 173 (Q): N 118.304 118.304 117.358 0.946 RESID 173 (Q): HA 4.200 4.200 4.317 -0.117 RESID 173 (Q): CA 57.939 57.939 57.881 0.058 RESID 173 (Q): CB 29.689 29.689 27.601 2.088 RESID 174 (I): N 114.015 114.015 117.857 -3.842 RESID 174 (I): HA 4.394 4.394 4.415 -0.021 RESID 174 (I): C 175.688 175.688 176.145 -0.457 RESID 174 (I): CA 61.928 61.928 61.154 0.774 RESID 174 (I): CB 39.316 39.316 39.870 -0.554 RESID 175 (G): N 112.321 112.321 109.085 3.236 RESID 175 (G): C 172.615 172.615 173.555 -0.940 RESID 175 (G): CA 44.282 44.282 44.613 -0.331 RESID 176 (F): N 122.188 122.188 123.149 -0.961 RESID 176 (F): HA 4.188 4.188 4.816 -0.628 RESID 176 (F): C 176.978 176.978 174.536 2.442 RESID 176 (F): CB 38.848 38.848 39.648 -0.800 RESID 178 (P): C 174.133 174.133 175.527 -1.394 RESID 178 (P): CA 61.575 61.575 63.175 -1.600 RESID 178 (P): CB 25.894 25.894 32.288 -6.394 RESID 179 (L): N 123.609 123.609 120.685 2.924 RESID 179 (L): HA 3.950 3.950 4.687 -0.737 RESID 179 (L): C 178.367 178.367 177.696 0.671 RESID 179 (L): CA 54.063 54.063 53.525 0.538 RESID 179 (L): CB 40.990 40.990 45.550 -4.560 RESID 180 (L): N 128.572 128.572 118.720 9.852 RESID 180 (L): HA 3.828 3.828 4.137 -0.309 RESID 180 (L): CA 58.807 58.807 57.822 0.985 RESID 180 (L): CB 40.276 40.276 41.778 -1.502 RESID 181 (S): C 174.642 174.642 175.594 -0.952 RESID 181 (S): CA 60.987 60.987 60.326 0.661 RESID 181 (S): CB 61.741 61.741 61.408 0.333 RESID 182 (I): N 119.605 119.605 122.118 -2.513 RESID 182 (I): HA 4.149 4.149 3.836 0.313 RESID 182 (I): C 177.877 177.877 177.811 0.066 RESID 182 (I): CA 64.361 64.361 64.294 0.067 RESID 182 (I): CB 39.646 39.646 38.163 1.483 RESID 183 (V): N 110.797 110.797 118.051 -7.254 RESID 183 (V): HA 4.243 4.243 3.806 0.437 RESID 183 (V): C 179.893 179.893 177.337 2.556 RESID 183 (V): CA 65.075 65.075 65.342 -0.267 RESID 183 (V): CB 30.986 30.986 31.067 -0.081 RESID 184 (S): N 115.563 115.563 111.808 3.755 RESID 184 (S): HA 4.174 4.174 4.219 -0.045 RESID 184 (S): C 173.984 173.984 175.392 -1.408 RESID 184 (S): CA 62.253 62.253 60.312 1.941 RESID 184 (S): CB 63.338 63.338 63.406 -0.068 RESID 185 (R): N 116.202 116.202 121.393 -5.191 RESID 185 (R): HA 4.243 4.243 4.290 -0.047 RESID 185 (R): C 176.021 176.021 176.182 -0.161 RESID 185 (R): CA 56.203 56.203 56.389 -0.186 RESID 185 (R): CB 31.515 31.515 30.888 0.627 RESID 186 (M): N 119.479 119.479 119.168 0.311 RESID 186 (M): HA 4.416 4.416 4.557 -0.141 RESID 186 (M): C 175.734 175.734 175.435 0.299 RESID 186 (M): CA 55.830 55.830 55.867 -0.037 RESID 186 (M): CB 34.738 34.738 33.508 1.230 RESID 187 (N): N 123.186 123.186 120.824 2.362 RESID 187 (N): HA 4.750 4.750 4.657 0.093 RESID 187 (N): C 175.022 175.022 177.046 -2.024 RESID 187 (N): CA 51.625 51.625 53.844 -2.219 RESID 187 (N): CB 37.533 37.533 40.383 -2.850 RESID 188 (Q): N 117.929 117.929 122.633 -4.704 RESID 188 (Q): HA 3.893 3.893 4.134 -0.241 RESID 188 (Q): C 178.714 178.714 177.752 0.962 RESID 188 (Q): CA 59.063 59.063 58.530 0.533 RESID 188 (Q): CB 28.347 28.347 28.801 -0.454 RESID 189 (A): N 123.962 123.962 121.848 2.114 RESID 189 (A): HA 4.044 4.044 4.101 -0.057 RESID 189 (A): C 180.198 180.198 179.641 0.557 RESID 189 (A): CA 55.111 55.111 54.706 0.405 RESID 189 (A): CB 17.659 17.659 18.352 -0.693 RESID 190 (T): N 117.279 117.279 115.349 1.930 RESID 190 (T): HA 3.710 3.710 3.952 -0.242 RESID 190 (T): C 174.750 174.750 176.818 -2.068 RESID 190 (T): CA 67.393 67.393 65.885 1.508 RESID 190 (T): CB 68.105 68.105 68.629 -0.524 RESID 191 (V): N 122.239 122.239 120.313 1.926 RESID 191 (V): HA 3.186 3.186 3.913 -0.727 RESID 191 (V): C 176.882 176.882 177.538 -0.656 RESID 191 (V): CA 67.527 67.527 66.195 1.332 RESID 191 (V): CB 32.123 32.123 31.318 0.805 RESID 192 (T): N 111.894 111.894 114.335 -2.441 RESID 192 (T): HA 3.459 3.459 4.128 -0.669 RESID 192 (T): C 175.666 175.666 176.308 -0.642 RESID 192 (T): CA 67.533 67.533 66.089 1.444 RESID 192 (T): CB 68.248 68.248 68.783 -0.535 RESID 193 (S): N 118.686 118.686 116.143 2.543 RESID 193 (S): HA 3.713 3.713 4.251 -0.538 RESID 193 (S): C 173.226 173.226 176.242 -3.016 RESID 193 (S): CA 62.746 62.746 61.009 1.737 RESID 193 (S): CB 68.162 68.162 63.158 5.004 RESID 194 (V): N 120.000 120.000 122.651 -2.651 RESID 194 (V): HA 2.900 2.900 3.865 -0.965 RESID 194 (V): C 177.845 177.845 176.861 0.984 RESID 194 (V): CA 66.958 66.958 65.783 1.175 RESID 194 (V): CB 30.114 30.114 32.112 -1.998 RESID 195 (L): N 120.329 120.329 119.005 1.324 RESID 195 (L): HA 3.821 3.821 3.963 -0.142 RESID 195 (L): C 178.974 178.974 178.392 0.582 RESID 195 (L): CA 58.551 58.551 57.035 1.516 RESID 195 (L): CB 41.636 41.636 41.692 -0.056 RESID 196 (E): N 122.806 122.806 119.647 3.159 RESID 196 (E): HA 4.399 4.399 3.930 0.469 RESID 196 (E): C 178.134 178.134 178.654 -0.520 RESID 196 (E): CA 59.992 59.992 59.333 0.659 RESID 196 (E): CB 28.155 28.155 28.955 -0.800 RESID 197 (Y): N 120.410 120.410 118.652 1.758 RESID 197 (Y): HA 4.657 4.657 4.297 0.360 RESID 197 (Y): C 179.872 179.872 178.365 1.507 RESID 197 (Y): CA 57.821 57.821 60.462 -2.640 RESID 197 (Y): CB 36.786 36.786 37.957 -1.171 RESID 198 (L): N 117.434 117.434 118.643 -1.209 RESID 198 (L): HA 4.226 4.226 3.924 0.302 RESID 198 (L): C 179.537 179.537 179.484 0.053 RESID 198 (L): CA 57.633 57.633 57.692 -0.059 RESID 198 (L): CB 40.866 40.866 40.515 0.351 RESID 199 (S): N 117.148 117.148 113.678 3.470 RESID 199 (S): HA 4.345 4.345 4.438 -0.093 RESID 199 (S): C 177.663 177.663 177.302 0.361 RESID 199 (S): CA 62.939 62.939 61.404 1.535 RESID 199 (S): CB 62.782 62.782 62.923 -0.141 RESID 200 (N): N 122.493 122.493 121.753 0.740 RESID 200 (N): HA 4.533 4.533 4.598 -0.065 RESID 200 (N): C 178.804 178.804 176.999 1.805 RESID 200 (N): CA 55.638 55.638 55.887 -0.249 RESID 200 (N): CB 36.952 36.952 38.356 -1.404 RESID 201 (W): N 122.614 122.614 120.976 1.638 RESID 201 (W): HA 4.282 4.282 4.273 0.009 RESID 201 (W): C 177.974 177.974 176.905 1.069 RESID 201 (W): CA 61.575 61.575 59.123 2.452 RESID 201 (W): CB 29.515 29.515 29.589 -0.074 RESID 202 (F): N 117.552 117.552 118.419 -0.867 RESID 202 (F): HA 4.523 4.523 3.435 1.088 RESID 202 (F): C 176.984 176.984 175.071 1.913 RESID 202 (F): CA 55.453 55.453 59.953 -4.500 RESID 202 (F): CB 34.368 34.368 37.464 -3.096 RESID 203 (G): N 105.565 105.565 107.222 -1.657 RESID 203 (G): C 173.537 173.537 172.236 1.301 RESID 203 (G): CA 46.927 46.927 44.801 2.126 RESID 204 (E): N 114.625 114.625 114.707 -0.082 RESID 204 (E): HA 4.474 4.474 3.089 1.385 RESID 204 (E): C 175.819 175.819 175.563 0.256 RESID 204 (E): CA 55.343 55.343 56.985 -1.642 RESID 204 (E): CB 31.802 31.802 28.502 3.300 RESID 205 (R): N 120.645 120.645 119.006 1.639 RESID 205 (R): HA 4.474 4.474 4.058 0.416 RESID 205 (R): C 173.825 173.825 175.843 -2.018 RESID 205 (R): CA 54.214 54.214 57.124 -2.910 RESID 205 (R): CB 32.010 32.010 29.777 2.233 RESID 206 (D): N 116.772 116.772 122.149 -5.377 RESID 206 (D): HA 4.815 4.815 4.714 0.101 RESID 206 (D): C 175.551 175.551 175.739 -0.188 RESID 206 (D): CA 52.886 52.886 52.782 0.104 RESID 206 (D): CB 42.347 42.347 44.007 -1.660 RESID 207 (F): N 119.579 119.579 115.893 3.686 RESID 207 (F): HA 4.032 4.032 4.399 -0.367 RESID 207 (F): C 174.703 174.703 174.433 0.270 RESID 207 (F): CA 60.171 60.171 57.813 2.358 RESID 207 (F): CB 40.892 40.892 38.411 2.481 RESID 208 (T): N 116.552 116.552 120.961 -4.409 RESID 208 (T): HA 4.891 4.891 3.858 1.033 RESID 208 (T): C 173.413 173.413 174.568 -1.155 RESID 208 (T): CA 57.953 57.953 62.160 -4.207 RESID 208 (T): CB 70.342 70.342 69.628 0.714 RESID 209 (P): HA 4.251 4.251 4.568 -0.317 RESID 209 (P): C 177.241 177.241 177.859 -0.618 RESID 209 (P): CA 65.267 65.267 64.199 1.068 RESID 209 (P): CB 32.154 32.154 32.363 -0.209 RESID 210 (E): N 115.808 115.808 120.157 -4.349 RESID 210 (E): HA 3.852 3.852 4.106 -0.254 RESID 210 (E): C 179.293 179.293 178.449 0.844 RESID 210 (E): CA 61.174 61.174 59.110 2.064 RESID 210 (E): CB 28.343 28.343 29.214 -0.871 RESID 211 (L): N 117.946 117.946 120.690 -2.744 RESID 211 (L): HA 3.848 3.848 4.064 -0.216 RESID 211 (L): C 178.109 178.109 178.383 -0.274 RESID 211 (L): CA 57.588 57.588 57.996 -0.408 RESID 211 (L): CB 41.805 41.805 41.891 -0.086 RESID 212 (G): N 106.403 106.403 106.025 0.378 RESID 212 (G): C 174.564 174.564 175.998 -1.434 RESID 212 (G): CA 48.868 48.868 47.359 1.509 RESID 213 (R): N 118.309 118.309 121.745 -3.436 RESID 213 (R): HA 2.890 2.890 4.140 -1.250 RESID 213 (R): C 179.327 179.327 178.696 0.631 RESID 213 (R): CA 59.772 59.772 59.018 0.754 RESID 213 (R): CB 29.460 29.460 30.147 -0.687 RESID 214 (W): N 118.741 118.741 121.163 -2.422 RESID 214 (W): HA 3.958 3.958 4.480 -0.522 RESID 214 (W): C 178.237 178.237 178.012 0.225 RESID 214 (W): CA 62.810 62.810 60.941 1.869 RESID 214 (W): CB 30.051 30.051 29.616 0.435 RESID 215 (L): N 117.952 117.952 121.258 -3.306 RESID 215 (L): HA 4.011 4.011 3.794 0.217 RESID 215 (L): C 178.146 178.146 178.295 -0.149 RESID 215 (L): CA 58.689 58.689 58.477 0.212 RESID 215 (L): CB 42.080 42.080 41.600 0.480 RESID 216 (Y): N 117.989 117.989 116.812 1.177 RESID 216 (Y): HA 3.802 3.802 4.092 -0.290 RESID 216 (Y): C 176.129 176.129 177.369 -1.240 RESID 216 (Y): CA 62.616 62.616 61.956 0.660 RESID 216 (Y): CB 40.457 40.457 37.446 3.011 RESID 217 (A): N 119.701 119.701 121.803 -2.102 RESID 217 (A): HA 3.903 3.903 3.907 -0.004 RESID 217 (A): C 179.065 179.065 178.834 0.231 RESID 217 (A): CA 55.265 55.265 54.400 0.865 RESID 217 (A): CB 20.303 20.303 17.623 2.680 RESID 218 (L): N 116.571 116.571 118.796 -2.225 RESID 218 (L): HA 4.018 4.018 3.839 0.179 RESID 218 (L): C 179.727 179.727 178.910 0.817 RESID 218 (L): CA 58.455 58.455 57.248 1.207 RESID 218 (L): CB 41.090 41.090 41.709 -0.619 RESID 219 (L): N 117.767 117.767 119.978 -2.211 RESID 219 (L): HA 4.033 4.033 3.971 0.062 RESID 219 (L): C 179.957 179.957 179.101 0.856 RESID 219 (L): CA 58.289 58.289 58.100 0.189 RESID 219 (L): CB 41.198 41.198 40.992 0.207 RESID 220 (A): N 120.157 120.157 119.531 0.626 RESID 220 (A): HA 3.634 3.634 4.083 -0.449 RESID 220 (A): C 177.257 177.257 177.877 -0.620 RESID 220 (A): CA 54.629 54.629 54.258 0.371 RESID 220 (A): CB 17.526 17.526 18.071 -0.545 RESID 221 (C): N 112.095 112.095 115.779 -3.684 RESID 221 (C): HA 4.215 4.215 4.434 -0.219 RESID 221 (C): C 175.443 175.443 174.102 1.341 RESID 221 (C): CA 60.730 60.730 58.465 2.265 RESID 221 (C): CB 29.176 29.176 28.146 1.030 RESID 222 (L): N 123.837 123.837 123.833 0.004 RESID 222 (L): HA 4.443 4.443 4.515 -0.072 RESID 222 (L): C 176.700 176.700 176.304 0.396 RESID 222 (L): CA 55.541 55.541 54.356 1.185 RESID 222 (L): CB 43.127 43.127 42.993 0.133 RESID 223 (E): N 127.156 127.156 125.863 1.293 RESID 223 (E): HA 4.287 4.287 4.429 -0.142 RESID 223 (E): C 175.048 175.048 177.088 -2.040 RESID 223 (E): CA 56.599 56.599 55.851 0.748 RESID 223 (E): CB 30.868 30.868 30.653 0.215 RESID 224 (K): N 119.284 119.284 119.625 -0.341 RESID 224 (K): HA 4.442 4.442 4.126 0.316 RESID 224 (K): C 175.151 175.151 175.264 -0.113 RESID 224 (K): CA 54.211 54.211 58.023 -3.812 RESID 224 (K): CB 33.633 33.633 31.177 2.456 RESID 225 (P): HA 4.512 4.512 4.391 0.121 RESID 225 (P): C 175.713 175.713 176.402 -0.689 RESID 225 (P): CA 61.820 61.820 62.730 -0.910 RESID 225 (P): CB 34.313 34.313 32.102 2.211 RESID 226 (L): N 122.647 122.647 123.060 -0.413 RESID 226 (L): HA 4.365 4.365 4.466 -0.101 RESID 226 (L): C 178.558 178.558 176.416 2.142 RESID 226 (L): CA 55.079 55.079 53.697 1.382 RESID 226 (L): CB 42.583 42.583 42.521 0.062 RESID 227 (L): N 125.533 125.533 125.407 0.126 RESID 227 (L): HA 4.563 4.563 4.701 -0.138 RESID 227 (L): C 176.406 176.406 176.312 0.094 RESID 227 (L): CA 53.812 53.812 52.740 1.072 RESID 227 (L): CB 40.202 40.202 42.133 -1.931 RESID 228 (P): HA 4.295 4.295 4.160 0.135 RESID 228 (P): C 179.449 179.449 178.741 0.708 RESID 228 (P): CA 66.350 66.350 66.080 0.270 RESID 228 (P): CB 31.957 31.957 32.011 -0.054 RESID 229 (E): N 116.897 116.897 117.135 -0.238 RESID 229 (E): HA 4.121 4.121 4.124 -0.003 RESID 229 (E): C 178.771 178.771 178.233 0.538 RESID 229 (E): CA 59.886 59.886 59.351 0.535 RESID 229 (E): CB 28.516 28.516 29.261 -0.744 RESID 230 (A): N 121.490 121.490 123.714 -2.224 RESID 230 (A): HA 4.063 4.063 4.042 0.021 RESID 230 (A): C 178.464 178.464 179.830 -1.366 RESID 230 (A): CA 54.786 54.786 55.030 -0.244 RESID 230 (A): CB 19.294 19.294 18.025 1.269 RESID 231 (H): N 118.035 118.035 116.836 1.199 RESID 231 (H): HA 4.003 4.003 4.439 -0.436 RESID 231 (H): C 176.548 176.548 178.350 -1.802 RESID 231 (H): CA 60.035 60.035 58.145 1.889 RESID 231 (H): CB 30.636 30.636 29.581 1.054 RESID 232 (S): N 111.430 111.430 116.060 -4.630 RESID 232 (S): HA 4.055 4.055 4.157 -0.102 RESID 232 (S): C 177.604 177.604 176.767 0.837 RESID 232 (S): CA 61.562 61.562 62.392 -0.830 RESID 232 (S): CB 62.659 62.659 63.284 -0.625 RESID 233 (L): N 121.487 121.487 121.422 0.065 RESID 233 (L): HA 4.124 4.124 4.041 0.083 RESID 233 (L): C 179.954 179.954 178.719 1.235 RESID 233 (L): CA 57.882 57.882 57.763 0.119 RESID 233 (L): CB 42.690 42.690 41.763 0.927 RESID 234 (I): N 113.730 113.730 115.681 -1.951 RESID 234 (I): HA 4.022 4.022 3.494 0.528 RESID 234 (I): C 177.628 177.628 177.580 0.048 RESID 234 (I): CA 65.837 65.837 64.549 1.288 RESID 234 (I): CB 36.769 36.769 37.034 -0.265 RESID 235 (R): N 121.994 121.994 119.904 2.090 RESID 235 (R): HA 3.812 3.812 3.898 -0.086 RESID 235 (R): C 178.236 178.236 178.667 -0.431 RESID 235 (R): CA 60.358 60.358 59.818 0.541 RESID 236 (Q): N 119.391 119.391 117.292 2.099 RESID 236 (Q): HA 4.035 4.035 4.071 -0.036 RESID 236 (Q): C 178.759 178.759 178.830 -0.071 RESID 236 (Q): CA 58.802 58.802 58.929 -0.127 RESID 236 (Q): CB 28.119 28.119 28.434 -0.315 RESID 237 (L): N 121.178 121.178 116.579 4.599 RESID 237 (L): HA 4.347 4.347 4.226 0.121 RESID 237 (L): C 179.032 179.032 178.797 0.235 RESID 237 (L): CA 58.030 58.030 57.517 0.512 RESID 237 (L): CB 42.065 42.065 40.620 1.445 RESID 238 (A): N 121.754 121.754 121.855 -0.101 RESID 238 (A): HA 3.951 3.951 3.930 0.021 RESID 238 (A): C 179.520 179.520 179.562 -0.042 RESID 238 (A): CA 55.894 55.894 54.900 0.994 RESID 238 (A): CB 18.162 18.162 18.412 -0.250 RESID 239 (R): N 118.120 118.120 116.473 1.647 RESID 239 (R): HA 4.010 4.010 4.093 -0.083 RESID 239 (R): C 179.055 179.055 178.561 0.494 RESID 239 (R): CA 59.883 59.883 58.931 0.952 RESID 239 (R): CB 29.546 29.546 30.177 -0.631 RESID 240 (R): N 121.372 121.372 118.646 2.726 RESID 240 (R): C 178.491 178.491 178.369 0.122 RESID 240 (R): CA 57.808 57.808 58.794 -0.986 RESID 241 (C): N 116.184 116.184 116.038 0.146 RESID 241 (C): HA 4.178 4.178 4.244 -0.066 RESID 241 (C): C 176.551 176.551 176.536 0.015 RESID 241 (C): CA 64.845 64.845 62.366 2.479 RESID 241 (C): CB 27.364 27.364 26.927 0.437 RESID 242 (S): N 114.697 114.697 116.601 -1.904 RESID 242 (S): HA 3.986 3.986 4.096 -0.110 RESID 242 (S): CA 62.000 62.000 62.374 -0.374 RESID 242 (S): CB 62.769 62.769 62.799 -0.030 RESID 243 (E): N 122.380 122.380 121.581 0.799 RESID 243 (E): HA 4.023 4.023 4.059 -0.036 RESID 243 (E): C 179.484 179.484 178.905 0.579 RESID 243 (E): CA 59.394 59.394 59.143 0.251 RESID 243 (E): CB 30.009 30.009 29.660 0.349 RESID 244 (V): N 118.336 118.336 119.261 -0.925 RESID 244 (V): HA 3.723 3.723 3.681 0.042 RESID 244 (V): C 178.304 178.304 178.026 0.278 RESID 244 (V): CA 65.967 65.967 66.426 -0.459 RESID 244 (V): CB 31.601 31.601 31.202 0.399 RESID 245 (R): N 120.212 120.212 119.214 0.998 RESID 245 (R): HA 3.728 3.728 3.987 -0.259 RESID 245 (R): C 177.255 177.255 178.602 -1.347 RESID 245 (R): CA 59.586 59.586 59.525 0.061 RESID 245 (R): CB 30.794 30.794 30.021 0.773 RESID 246 (L): N 116.383 116.383 117.606 -1.223 RESID 246 (L): HA 4.189 4.189 4.067 0.122 RESID 246 (L): C 178.279 178.279 177.966 0.313 RESID 246 (L): CA 56.764 56.764 57.395 -0.631 RESID 246 (L): CB 42.330 42.330 42.063 0.267 RESID 247 (L): N 117.433 117.433 116.919 0.514 RESID 247 (L): HA 4.339 4.339 4.177 0.162 RESID 247 (L): C 177.930 177.930 177.590 0.340 RESID 247 (L): CA 55.024 55.024 55.788 -0.764 RESID 247 (L): CB 42.254 42.254 42.286 -0.032 RESID 248 (V): N 118.009 118.009 120.926 -2.917 RESID 248 (V): HA 4.007 4.007 3.853 0.154 RESID 248 (V): C 176.093 176.093 175.921 0.172 RESID 248 (V): CA 62.753 62.753 63.431 -0.679 RESID 248 (V): CB 32.142 32.142 32.342 -0.200 RESID 249 (D): N 123.889 123.889 123.086 0.803 RESID 249 (D): HA 4.639 4.639 4.581 0.058 RESID 249 (D): C 176.171 176.171 175.724 0.447 RESID 249 (D): CA 55.031 55.031 54.318 0.713 RESID 249 (D): CB 42.089 42.089 41.246 0.843 RESID 250 (S): N 113.509 113.509 115.626 -2.117 RESID 250 (S): HA 4.592 4.592 4.566 0.026 RESID 250 (S): C 174.673 174.673 174.777 -0.104 RESID 250 (S): CA 57.626 57.626 57.239 0.387 RESID 250 (S): CB 64.536 64.536 65.119 -0.583 RESID 251 (K): N 123.089 123.089 125.519 -2.430 RESID 251 (K): HA 4.065 4.065 4.116 -0.051 RESID 251 (K): C 175.837 175.837 176.798 -0.961 RESID 251 (K): CA 57.490 57.490 58.664 -1.174 RESID 251 (K): CB 32.100 32.100 32.594 -0.494 RESID 252 (D): N 117.431 117.431 114.757 2.674 RESID 252 (D): HA 4.624 4.624 4.502 0.122 RESID 252 (D): C 175.468 175.468 176.556 -1.088 RESID 252 (D): CA 54.110 54.110 54.736 -0.626 RESID 252 (D): CB 41.098 41.098 40.532 0.566 RESID 253 (D): N 122.247 122.247 120.236 2.011 RESID 253 (D): HA 4.452 4.452 4.132 0.320 RESID 253 (D): CA 55.120 55.120 57.036 -1.916 RESID 253 (D): CB 43.601 43.601 40.685 2.916 RESID 254 (E): N 126.031 126.031 115.840 10.191 RESID 254 (E): CA 58.628 58.628 57.146 1.482 RESID 254 (E): CB 29.695 29.695 28.855 0.840 RESID 255 (R): N 119.113 119.113 119.750 -0.637 RESID 255 (R): HA 4.187 4.187 4.450 -0.263 RESID 255 (R): C 177.334 177.334 177.429 -0.095 RESID 255 (R): CA 58.540 58.540 57.969 0.571 RESID 256 (V): N 116.595 116.595 121.411 -4.816 RESID 256 (V): HA 3.325 3.325 3.812 -0.487 RESID 256 (V): CA 69.497 69.497 67.866 1.631 RESID 256 (V): CB 29.501 29.501 29.398 0.103 RESID 257 (P): HA 3.578 3.578 4.113 -0.535 RESID 257 (P): C 177.704 177.704 178.267 -0.563 RESID 257 (P): CA 66.171 66.171 66.521 -0.350 RESID 257 (P): CB 31.669 31.669 30.791 0.878 RESID 258 (A): N 117.252 117.252 119.618 -2.366 RESID 258 (A): HA 3.950 3.950 4.130 -0.180 RESID 258 (A): C 179.046 179.046 180.134 -1.088 RESID 258 (A): CA 55.122 55.122 54.928 0.195 RESID 258 (A): CB 21.015 21.015 18.262 2.753 RESID 259 (L): N 117.741 117.741 119.153 -1.412 RESID 259 (L): HA 3.759 3.759 3.876 -0.117 RESID 259 (L): C 178.676 178.676 178.887 -0.211 RESID 259 (L): CA 58.027 58.027 58.002 0.025 RESID 259 (L): CB 41.256 41.256 41.751 -0.495 RESID 260 (N): N 116.085 116.085 117.704 -1.619 RESID 260 (N): HA 4.182 4.182 4.439 -0.257 RESID 260 (N): C 178.872 178.872 177.920 0.952 RESID 260 (N): CA 55.750 55.750 56.035 -0.285 RESID 260 (N): CB 37.615 37.615 38.469 -0.854 RESID 261 (L): N 122.547 122.547 120.192 2.355 RESID 261 (L): HA 4.163 4.163 4.276 -0.113 RESID 261 (L): C 176.074 176.074 178.730 -2.656 RESID 261 (L): CA 54.422 54.422 57.138 -2.716 RESID 261 (L): CB 41.084 41.084 40.745 0.339 RESID 262 (L): N 118.924 118.924 121.470 -2.546 RESID 262 (L): HA 3.913 3.913 4.051 -0.138 RESID 262 (L): C 178.947 178.947 178.832 0.115 RESID 262 (L): CA 58.994 58.994 57.820 1.174 RESID 262 (L): CB 42.038 42.038 41.302 0.736 RESID 263 (I): N 117.776 117.776 118.734 -0.958 RESID 263 (I): HA 3.429 3.429 3.786 -0.357 RESID 263 (I): C 178.496 178.496 178.099 0.397 RESID 263 (I): CA 66.981 66.981 63.258 3.724 RESID 263 (I): CB 39.130 39.130 36.075 3.055 RESID 264 (C): N 121.278 121.278 119.029 2.249 RESID 264 (C): HA 4.395 4.395 4.053 0.343 RESID 264 (C): C 176.124 176.124 176.861 -0.737 RESID 264 (C): CA 61.571 61.571 64.207 -2.636 RESID 264 (C): CB 25.955 25.955 26.753 -0.798 RESID 265 (L): N 118.506 118.506 120.955 -2.449 RESID 265 (L): HA 3.963 3.963 3.941 0.022 RESID 265 (L): C 180.274 180.274 178.671 1.603 RESID 265 (L): CA 58.427 58.427 57.992 0.435 RESID 265 (L): CB 40.785 40.785 41.746 -0.961 RESID 266 (V): N 118.351 118.351 117.484 0.867 RESID 266 (V): HA 3.813 3.813 3.770 0.043 RESID 266 (V): CA 68.205 68.205 66.713 1.492 RESID 266 (V): CB 32.256 32.256 31.462 0.794 RESID 267 (S): N 112.360 112.360 115.296 -2.936 RESID 267 (S): HA 4.051 4.051 4.159 -0.108 RESID 267 (S): C 175.589 175.589 175.989 -0.400 RESID 267 (S): CA 60.618 60.618 61.715 -1.097 RESID 267 (S): CB 63.778 63.778 63.237 0.541 RESID 268 (R): N 116.867 116.867 119.936 -3.069 RESID 268 (R): HA 4.580 4.580 4.248 0.332 RESID 268 (R): C 177.681 177.681 178.643 -0.962 RESID 268 (R): CA 56.455 56.455 58.283 -1.828 RESID 268 (R): CB 31.050 31.050 30.591 0.459 RESID 269 (Y): N 119.113 119.113 120.345 -1.232 RESID 269 (Y): HA 4.297 4.297 4.124 0.173 RESID 269 (Y): C 175.992 175.992 176.956 -0.964 RESID 269 (Y): CA 61.927 61.927 61.208 0.719 RESID 269 (Y): CB 39.007 39.007 38.671 0.336 RESID 270 (F): N 113.253 113.253 114.831 -1.578 RESID 270 (F): HA 4.473 4.473 4.385 0.088 RESID 270 (F): C 175.642 175.642 175.215 0.427 RESID 270 (F): CA 59.203 59.203 60.629 -1.426 RESID 270 (F): CB 38.372 38.372 39.703 -1.331 RESID 271 (D): N 112.615 112.615 117.467 -4.852 RESID 271 (D): HA 4.346 4.346 4.279 0.067 RESID 271 (D): C 175.421 175.421 175.480 -0.059 RESID 271 (D): CA 56.329 56.329 55.398 0.931 RESID 271 (D): CB 39.489 39.489 39.980 -0.491 RESID 272 (Q): N 118.604 118.604 117.564 1.040 RESID 272 (Q): HA 4.756 4.756 4.191 0.565 RESID 272 (Q): C 176.580 176.580 176.931 -0.351 RESID 272 (Q): CA 52.056 52.056 55.739 -3.683 RESID 272 (Q): CB 26.224 26.224 26.907 -0.683 RESID 273 (R): N 120.769 120.769 123.293 -2.524 RESID 273 (R): HA 3.877 3.877 3.956 -0.079 RESID 273 (R): C 177.294 177.294 176.549 0.745 RESID 273 (R): CA 59.150 59.150 59.023 0.127 RESID 273 (R): CB 30.249 30.249 29.609 0.640 RESID 274 (D): N 116.531 116.531 118.378 -1.847 RESID 274 (D): HA 4.394 4.394 4.507 -0.113 RESID 274 (D): C 176.287 176.287 177.050 -0.763 RESID 274 (D): CA 55.013 55.013 55.714 -0.701 RESID 274 (D): CB 38.743 38.743 40.646 -1.903 RESID 275 (L): N 119.449 119.449 119.100 0.349 RESID 275 (L): HA 4.422 4.422 4.341 0.081 RESID 275 (L): C 175.775 175.775 176.810 -1.035 RESID 275 (L): CA 53.986 53.986 54.804 -0.818 RESID 275 (L): CB 41.189 41.189 42.810 -1.621 RESID 276 (A): N 120.138 120.138 121.808 -1.670 RESID 276 (A): HA 4.193 4.193 4.009 0.184 RESID 276 (A): C 178.151 178.151 176.949 1.202 RESID 276 (A): CA 52.193 52.193 52.539 -0.346 RESID 276 (A): CB 19.789 19.789 17.053 2.736 RESID 277 (D): N 120.481 120.481 122.966 -2.485 RESID 277 (D): HA 4.675 4.675 4.233 0.442 RESID 277 (D): C 175.832 175.832 175.767 0.065 RESID 277 (D): CA 54.497 54.497 56.482 -1.985 RESID 277 (D): CB 41.128 41.128 40.461 0.667 RESID 278 (E): N 125.411 125.411 120.492 4.919 RESID 278 (E): HA 4.724 4.724 4.447 0.277 RESID 278 (E): C 174.468 174.468 175.469 -1.001 RESID 278 (E): CA 53.412 53.412 54.287 -0.875 RESID 278 (E): CB 30.265 30.265 30.256 0.009 RESID 279 (P): HA 4.401 4.401 4.332 0.069 RESID 279 (P): C 176.774 176.774 176.927 -0.153 RESID 279 (P): CA 63.222 63.222 63.989 -0.767 RESID 279 (P): CB 32.237 32.237 32.548 -0.311 RESID 280 (S): N 115.767 115.767 112.728 3.039 RESID 280 (S): HA 4.400 4.400 4.517 -0.117 RESID 280 (S): C 174.367 174.367 173.074 1.293 RESID 280 (S): CA 58.311 58.311 58.215 0.096 RESID 280 (S): CB 63.731 63.731 63.424 0.307 RESID 281 (L): N 123.948 123.948 118.655 5.293 RESID 281 (L): HA 4.376 4.376 3.763 0.613 RESID 281 (L): C 176.913 176.913 175.615 1.298 RESID 281 (L): CA 55.022 55.022 55.117 -0.095 RESID 281 (L): CB 42.499 42.499 39.924 2.575 RESID 282 (E): N 121.552 121.552 115.004 6.548 RESID 282 (E): HA 4.247 4.247 3.892 0.355 RESID 282 (E): C 174.914 174.914 176.287 -1.373 RESID 282 (E): CA 56.369 56.369 56.617 -0.248 RESID 282 (E): CB 30.657 30.657 28.382 2.275 N HA C CA CB H RESID 97 (S): 1.533 -0.197 -1.640 -3.543 0.598 ----- RESID 98 (P): ----- -0.027 -0.053 -1.438 1.453 ----- RESID 99 (T): -2.527 0.113 -0.067 -2.666 2.327 ----- RESID 100 (L): 1.229 0.026 0.169 -0.118 0.332 ----- RESID 101 (Q): -0.516 -0.222 -1.128 1.132 0.030 ----- RESID 102 (W): 0.815 -0.324 0.055 2.121 -0.120 ----- RESID 103 (Q): 0.307 -0.052 -1.118 1.208 -0.502 ----- RESID 104 (Q): -1.209 -0.137 1.607 -0.017 -0.500 ----- RESID 105 (Q): 1.924 0.256 1.026 -0.176 0.522 ----- RESID 106 (Q): -1.635 -0.167 1.823 -1.485 -2.678 ----- RESID 107 (V): 1.988 -0.310 -0.488 1.794 0.421 ----- RESID 108 (A): 0.803 0.323 1.676 -0.272 -0.355 ----- RESID 109 (Q): -0.894 0.030 0.570 0.239 -0.315 ----- RESID 110 (F): 0.528 0.304 -0.310 -1.147 0.627 ----- RESID 111 (S): -0.233 -0.396 0.519 0.578 -0.337 ----- RESID 112 (T): -0.543 -0.141 -0.475 0.192 -0.167 ----- RESID 113 (V): 3.709 0.109 0.810 0.859 0.929 ----- RESID 114 (R): 0.440 -0.343 0.550 0.938 1.005 ----- RESID 115 (Q): 1.252 0.008 0.532 0.886 0.432 ----- RESID 116 (N): 1.400 0.134 0.824 0.282 -0.854 ----- RESID 117 (V): 2.768 0.166 0.929 1.240 0.130 ----- RESID 118 (N): -1.922 0.040 0.469 0.170 0.530 ----- RESID 119 (K): 0.493 -0.066 -0.577 0.100 0.389 ----- RESID 120 (H): -2.171 0.582 -0.607 0.602 2.046 ----- RESID 121 (R): 1.870 0.069 -0.256 1.179 0.266 ----- RESID 122 (S): -1.254 -0.132 0.312 0.726 -0.473 ----- RESID 123 (H): 0.018 -0.147 0.094 0.610 -0.148 ----- RESID 124 (W): 0.401 0.153 -0.187 0.954 0.289 ----- RESID 125 (K): 0.411 -0.062 -1.098 -0.227 0.057 ----- RESID 126 (S): -2.126 -0.087 0.386 -0.615 0.788 ----- RESID 127 (Q): 2.214 -0.531 1.492 -0.097 -3.687 ----- RESID 128 (Q): 3.849 -0.209 -0.725 1.005 -0.389 ----- RESID 129 (L): 3.306 0.202 1.721 -1.196 3.416 ----- RESID 130 (D): 5.780 -0.337 0.409 0.523 -1.073 ----- RESID 131 (S): 1.237 -0.093 -0.334 -0.598 -0.512 ----- RESID 132 (N): 7.475 -0.024 1.082 0.463 -0.696 ----- RESID 133 (V): -0.222 -0.726 0.658 1.304 1.392 ----- RESID 134 (T): -1.462 -0.080 0.829 -0.622 -0.115 ----- RESID 135 (M): 0.244 -0.759 -1.717 1.449 -1.790 ----- RESID 136 (P): ----- -0.110 -0.533 -0.921 0.698 ----- RESID 137 (K): 0.604 0.207 1.981 -0.321 -0.117 ----- RESID 138 (S): -1.001 -0.043 0.419 2.372 -0.028 ----- RESID 139 (E): -1.054 0.167 -0.577 0.329 -0.301 ----- RESID 140 (D): 1.478 -0.232 -3.032 -0.332 -1.621 ----- RESID 141 (E): 5.722 -1.371 -0.639 -1.131 0.336 ----- RESID 142 (E): -2.999 0.016 0.466 0.387 0.072 ----- RESID 143 (G): 1.702 ----- 1.753 0.723 ----- ----- RESID 144 (W): 0.188 -0.441 -0.342 2.616 0.971 ----- RESID 145 (K): -1.201 -0.469 -1.018 1.342 -0.106 ----- RESID 146 (K): -1.433 -0.306 0.701 0.553 0.650 ----- RESID 147 (F): 2.464 -0.202 -1.760 0.868 0.970 ----- RESID 148 (C): -3.494 -0.169 -2.008 -0.760 0.555 ----- RESID 149 (L): -7.279 -0.030 -1.348 -3.576 0.455 ----- RESID 150 (G): 3.623 ----- -2.442 -1.353 ----- ----- RESID 151 (E): -0.617 ----- ----- ----- ----- ----- RESID 152 (K): ----- 0.048 -0.422 -0.015 0.120 ----- RESID 153 (L): 1.048 0.406 -0.492 -0.918 0.664 ----- RESID 154 (C): -1.796 0.307 -1.837 -0.361 0.826 ----- RESID 155 (A): 3.885 0.100 1.160 0.290 0.552 ----- RESID 156 (D): 2.683 0.319 1.504 -0.084 1.253 ----- RESID 157 (G): -0.269 ----- -0.398 0.812 ----- ----- RESID 158 (A): -4.860 0.381 -0.125 -0.082 1.724 ----- RESID 159 (V): -2.028 0.580 -0.608 -2.274 0.961 ----- RESID 160 (G): 8.002 ----- -1.586 -0.802 ----- ----- RESID 161 (P): ----- 0.014 0.265 -0.265 0.320 ----- RESID 162 (A): 4.283 0.270 1.014 -0.264 1.330 ----- RESID 163 (T): 0.637 0.132 -1.177 -2.170 0.879 ----- RESID 164 (N): -1.529 0.068 0.367 -0.081 2.375 ----- RESID 165 (E): 0.300 -0.101 0.222 0.753 1.472 ----- RESID 166 (S): 1.663 0.415 -1.008 -2.498 0.239 ----- RESID 167 (P): ----- -0.107 0.421 -0.586 -0.172 ----- RESID 168 (G): 2.644 ----- -0.456 0.134 ----- ----- RESID 169 (I): 0.666 -0.413 1.420 1.056 -2.856 ----- RESID 170 (D): 2.565 -0.055 0.779 0.656 -0.454 ----- RESID 171 (Y): 0.593 0.044 -0.037 -1.023 -0.220 ----- RESID 172 (V): 0.744 0.150 ----- -1.250 0.233 ----- RESID 173 (Q): 0.946 -0.117 ----- 0.058 2.088 ----- RESID 174 (I): -3.842 -0.021 -0.457 0.774 -0.554 ----- RESID 175 (G): 3.236 ----- -0.940 -0.331 ----- ----- RESID 176 (F): -0.961 -0.628 2.442 ----- -0.800 ----- RESID 178 (P): ----- ----- -1.394 -1.600 -6.394 ----- RESID 179 (L): 2.924 -0.737 0.671 0.538 -4.560 ----- RESID 180 (L): 9.852 -0.309 ----- 0.985 -1.502 ----- RESID 181 (S): ----- ----- -0.952 0.661 0.333 ----- RESID 182 (I): -2.513 0.313 0.066 0.067 1.483 ----- RESID 183 (V): -7.254 0.437 2.556 -0.267 -0.081 ----- RESID 184 (S): 3.755 -0.045 -1.408 1.941 -0.068 ----- RESID 185 (R): -5.191 -0.047 -0.161 -0.186 0.627 ----- RESID 186 (M): 0.311 -0.141 0.299 -0.037 1.230 ----- RESID 187 (N): 2.362 0.093 -2.024 -2.219 -2.850 ----- RESID 188 (Q): -4.704 -0.241 0.962 0.533 -0.454 ----- RESID 189 (A): 2.114 -0.057 0.557 0.405 -0.693 ----- RESID 190 (T): 1.930 -0.242 -2.068 1.508 -0.524 ----- RESID 191 (V): 1.926 -0.727 -0.656 1.332 0.805 ----- RESID 192 (T): -2.441 -0.669 -0.642 1.444 -0.535 ----- RESID 193 (S): 2.543 -0.538 -3.016 1.737 5.004 ----- RESID 194 (V): -2.651 -0.965 0.984 1.175 -1.998 ----- RESID 195 (L): 1.324 -0.142 0.582 1.516 -0.056 ----- RESID 196 (E): 3.159 0.469 -0.520 0.659 -0.800 ----- RESID 197 (Y): 1.758 0.360 1.507 -2.640 -1.171 ----- RESID 198 (L): -1.209 0.302 0.053 -0.059 0.351 ----- RESID 199 (S): 3.470 -0.093 0.361 1.535 -0.141 ----- RESID 200 (N): 0.740 -0.065 1.805 -0.249 -1.404 ----- RESID 201 (W): 1.638 0.009 1.069 2.452 -0.074 ----- RESID 202 (F): -0.867 1.088 1.913 -4.500 -3.096 ----- RESID 203 (G): -1.657 ----- 1.301 2.126 ----- ----- RESID 204 (E): -0.082 1.385 0.256 -1.642 3.300 ----- RESID 205 (R): 1.639 0.416 -2.018 -2.910 2.233 ----- RESID 206 (D): -5.377 0.101 -0.188 0.104 -1.660 ----- RESID 207 (F): 3.686 -0.367 0.270 2.358 2.481 ----- RESID 208 (T): -4.409 1.033 -1.155 -4.207 0.714 ----- RESID 209 (P): ----- -0.317 -0.618 1.068 -0.209 ----- RESID 210 (E): -4.349 -0.254 0.844 2.064 -0.871 ----- RESID 211 (L): -2.744 -0.216 -0.274 -0.408 -0.086 ----- RESID 212 (G): 0.378 ----- -1.434 1.509 ----- ----- RESID 213 (R): -3.436 -1.250 0.631 0.754 -0.687 ----- RESID 214 (W): -2.422 -0.522 0.225 1.869 0.435 ----- RESID 215 (L): -3.306 0.217 -0.149 0.212 0.480 ----- RESID 216 (Y): 1.177 -0.290 -1.240 0.660 3.011 ----- RESID 217 (A): -2.102 -0.004 0.231 0.865 2.680 ----- RESID 218 (L): -2.225 0.179 0.817 1.207 -0.619 ----- RESID 219 (L): -2.211 0.062 0.856 0.189 0.207 ----- RESID 220 (A): 0.626 -0.449 -0.620 0.371 -0.545 ----- RESID 221 (C): -3.684 -0.219 1.341 2.265 1.030 ----- RESID 222 (L): 0.004 -0.072 0.396 1.185 0.133 ----- RESID 223 (E): 1.293 -0.142 -2.040 0.748 0.215 ----- RESID 224 (K): -0.341 0.316 -0.113 -3.812 2.456 ----- RESID 225 (P): ----- 0.121 -0.689 -0.910 2.211 ----- RESID 226 (L): -0.413 -0.101 2.142 1.382 0.062 ----- RESID 227 (L): 0.126 -0.138 0.094 1.072 -1.931 ----- RESID 228 (P): ----- 0.135 0.708 0.270 -0.054 ----- RESID 229 (E): -0.238 -0.003 0.538 0.535 -0.744 ----- RESID 230 (A): -2.224 0.021 -1.366 -0.244 1.269 ----- RESID 231 (H): 1.199 -0.436 -1.802 1.889 1.054 ----- RESID 232 (S): -4.630 -0.102 0.837 -0.830 -0.625 ----- RESID 233 (L): 0.065 0.083 1.235 0.119 0.927 ----- RESID 234 (I): -1.951 0.528 0.048 1.288 -0.265 ----- RESID 235 (R): 2.090 -0.086 -0.431 0.541 ----- ----- RESID 236 (Q): 2.099 -0.036 -0.071 -0.127 -0.315 ----- RESID 237 (L): 4.599 0.121 0.235 0.512 1.445 ----- RESID 238 (A): -0.101 0.021 -0.042 0.994 -0.250 ----- RESID 239 (R): 1.647 -0.083 0.494 0.952 -0.631 ----- RESID 240 (R): 2.726 ----- 0.122 -0.986 ----- ----- RESID 241 (C): 0.146 -0.066 0.015 2.479 0.437 ----- RESID 242 (S): -1.904 -0.110 ----- -0.374 -0.030 ----- RESID 243 (E): 0.799 -0.036 0.579 0.251 0.349 ----- RESID 244 (V): -0.925 0.042 0.278 -0.459 0.399 ----- RESID 245 (R): 0.998 -0.259 -1.347 0.061 0.773 ----- RESID 246 (L): -1.223 0.122 0.313 -0.631 0.267 ----- RESID 247 (L): 0.514 0.162 0.340 -0.764 -0.032 ----- RESID 248 (V): -2.917 0.154 0.172 -0.679 -0.200 ----- RESID 249 (D): 0.803 0.058 0.447 0.713 0.843 ----- RESID 250 (S): -2.117 0.026 -0.104 0.387 -0.583 ----- RESID 251 (K): -2.430 -0.051 -0.961 -1.174 -0.494 ----- RESID 252 (D): 2.674 0.122 -1.088 -0.626 0.566 ----- RESID 253 (D): 2.011 0.320 ----- -1.916 2.916 ----- RESID 254 (E): 10.191 ----- ----- 1.482 0.840 ----- RESID 255 (R): -0.637 -0.263 -0.095 0.571 ----- ----- RESID 256 (V): -4.816 -0.487 ----- 1.631 0.103 ----- RESID 257 (P): ----- -0.535 -0.563 -0.350 0.878 ----- RESID 258 (A): -2.366 -0.180 -1.088 0.195 2.753 ----- RESID 259 (L): -1.412 -0.117 -0.211 0.025 -0.495 ----- RESID 260 (N): -1.619 -0.257 0.952 -0.285 -0.854 ----- RESID 261 (L): 2.355 -0.113 -2.656 -2.716 0.339 ----- RESID 262 (L): -2.546 -0.138 0.115 1.174 0.736 ----- RESID 263 (I): -0.958 -0.357 0.397 3.724 3.055 ----- RESID 264 (C): 2.249 0.343 -0.737 -2.636 -0.798 ----- RESID 265 (L): -2.449 0.022 1.603 0.435 -0.961 ----- RESID 266 (V): 0.867 0.043 ----- 1.492 0.794 ----- RESID 267 (S): -2.936 -0.108 -0.400 -1.097 0.541 ----- RESID 268 (R): -3.069 0.332 -0.962 -1.828 0.459 ----- RESID 269 (Y): -1.232 0.173 -0.964 0.719 0.336 ----- RESID 270 (F): -1.578 0.088 0.427 -1.426 -1.331 ----- RESID 271 (D): -4.852 0.067 -0.059 0.931 -0.491 ----- RESID 272 (Q): 1.040 0.565 -0.351 -3.683 -0.683 ----- RESID 273 (R): -2.524 -0.079 0.745 0.127 0.640 ----- RESID 274 (D): -1.847 -0.113 -0.763 -0.701 -1.903 ----- RESID 275 (L): 0.349 0.081 -1.035 -0.818 -1.621 ----- RESID 276 (A): -1.670 0.184 1.202 -0.346 2.736 ----- RESID 277 (D): -2.485 0.442 0.065 -1.985 0.667 ----- RESID 278 (E): 4.919 0.277 -1.001 -0.875 0.009 ----- RESID 279 (P): ----- 0.069 -0.153 -0.767 -0.311 ----- RESID 280 (S): 3.039 -0.117 1.293 0.096 0.307 ----- RESID 281 (L): 5.293 0.613 1.298 -0.095 2.575 ----- RESID 282 (E): 6.548 0.355 -1.373 -0.248 2.275 ----- DATA CS_STAT_INFO N RMS: 2.853 ppm Count: 173 Average Difference: -0.158 +/- 2.857 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 181 Average Difference: 0.020 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.060 ppm Count: 177 Average Difference: 0.033 +/- 1.062 ppm DATA CS_STAT_INFO CA RMS: 1.365 ppm Count: 184 Average Difference: -0.039 +/- 1.368 ppm DATA CS_STAT_INFO CB RMS: 1.411 ppm Count: 174 Average Difference: -0.184 +/- 1.403 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 96 (Y): HA 4.500 4.500 4.400 0.100 RESID 96 (Y): C 175.185 175.185 175.592 -0.407 RESID 96 (Y): CA 57.577 57.577 59.844 -2.267 RESID 96 (Y): CB 38.975 38.975 38.515 0.460 RESID 97 (S): N 117.165 117.165 118.742 -1.577 RESID 97 (S): HA 4.445 4.445 4.175 0.270 RESID 97 (S): C 172.747 172.747 172.808 -0.061 RESID 97 (S): CA 56.428 56.428 58.211 -1.782 RESID 97 (S): CB 63.554 63.554 63.082 0.472 RESID 98 (P): HA 4.608 4.608 4.721 -0.113 RESID 98 (P): C 177.281 177.281 177.291 -0.010 RESID 98 (P): CA 62.243 62.243 63.268 -1.025 RESID 98 (P): CB 32.637 32.637 31.189 1.448 RESID 99 (T): N 113.440 113.440 115.657 -2.217 RESID 99 (T): HA 4.243 4.243 4.090 0.153 RESID 99 (T): C 175.850 175.850 175.987 -0.137 RESID 99 (T): CA 61.853 61.853 63.928 -2.075 RESID 99 (T): CB 70.651 70.651 68.350 2.301 RESID 100 (L): N 122.812 122.812 121.911 0.901 RESID 100 (L): HA 4.096 4.096 3.910 0.186 RESID 100 (L): C 179.152 179.152 177.971 1.181 RESID 100 (L): CA 58.127 58.127 57.922 0.205 RESID 100 (L): CB 41.270 41.270 41.519 -0.249 RESID 101 (Q): N 117.908 117.908 117.563 0.345 RESID 101 (Q): HA 4.126 4.126 4.150 -0.024 RESID 101 (Q): C 178.219 178.219 178.506 -0.287 RESID 101 (Q): CA 59.803 59.803 58.720 1.083 RESID 101 (Q): CB 28.137 28.137 27.967 0.170 RESID 102 (W): N 121.784 121.784 121.905 -0.121 RESID 102 (W): HA 4.155 4.155 4.346 -0.191 RESID 102 (W): C 178.685 178.685 178.434 0.251 RESID 102 (W): CA 62.579 62.579 60.464 2.115 RESID 102 (W): CB 29.029 29.029 29.768 -0.739 RESID 103 (Q): N 117.024 117.024 117.792 -0.768 RESID 103 (Q): HA 3.980 3.980 4.072 -0.092 RESID 103 (Q): C 178.050 178.050 178.957 -0.907 RESID 103 (Q): CA 60.048 60.048 58.928 1.120 RESID 103 (Q): CB 27.808 27.808 29.044 -1.236 RESID 104 (Q): N 117.440 117.440 119.714 -2.274 RESID 104 (Q): HA 3.918 3.918 3.932 -0.014 RESID 104 (Q): C 179.675 179.675 177.916 1.759 RESID 104 (Q): CA 59.003 59.003 58.986 0.017 RESID 104 (Q): CB 28.017 28.017 28.295 -0.278 RESID 105 (Q): N 120.643 120.643 119.840 0.803 RESID 105 (Q): HA 4.048 4.048 3.770 0.278 RESID 105 (Q): C 178.973 178.973 178.233 0.740 RESID 105 (Q): CA 58.756 58.756 58.690 0.066 RESID 105 (Q): CB 27.881 27.881 27.162 0.719 RESID 106 (Q): N 117.528 117.528 118.914 -1.386 RESID 106 (Q): HA 3.899 3.899 4.078 -0.179 RESID 106 (Q): C 180.383 180.383 179.036 1.347 RESID 106 (Q): CA 57.248 57.248 58.399 -1.151 RESID 106 (Q): CB 25.974 25.974 28.551 -2.577 RESID 107 (V): N 122.091 122.091 120.188 1.903 RESID 107 (V): HA 3.510 3.510 3.815 -0.305 RESID 107 (V): C 177.335 177.335 177.386 -0.051 RESID 107 (V): CA 67.461 67.461 65.278 2.183 RESID 107 (V): CB 31.668 31.668 31.689 -0.021 RESID 108 (A): N 123.158 123.158 120.784 2.374 RESID 108 (A): HA 4.214 4.214 3.920 0.294 RESID 108 (A): C 181.095 181.095 179.518 1.577 RESID 108 (A): CA 55.399 55.399 55.321 0.078 RESID 108 (A): CB 17.894 17.894 18.118 -0.224 RESID 109 (Q): N 117.356 117.356 118.221 -0.865 RESID 109 (Q): HA 4.130 4.130 4.097 0.033 RESID 109 (Q): C 178.527 178.527 178.172 0.355 RESID 109 (Q): CA 58.554 58.554 58.659 -0.105 RESID 109 (Q): CB 28.292 28.292 28.526 -0.234 RESID 110 (F): N 121.228 121.228 119.677 1.551 RESID 110 (F): HA 4.414 4.414 4.182 0.232 RESID 110 (F): C 177.032 177.032 177.525 -0.493 RESID 110 (F): CA 60.296 60.296 61.577 -1.281 RESID 110 (F): CB 39.876 39.876 39.132 0.744 RESID 111 (S): N 113.322 113.322 113.192 0.130 RESID 111 (S): HA 3.831 3.831 4.266 -0.435 RESID 111 (S): C 177.382 177.382 176.929 0.453 RESID 111 (S): CA 62.141 62.141 61.699 0.442 RESID 111 (S): CB 62.815 62.815 63.209 -0.394 RESID 112 (T): N 118.330 118.330 118.427 -0.097 RESID 112 (T): HA 3.919 3.919 4.121 -0.202 RESID 112 (T): C 176.028 176.028 176.440 -0.412 RESID 112 (T): CA 66.668 66.668 65.660 1.008 RESID 112 (T): CB 68.590 68.590 68.769 -0.179 RESID 113 (V): N 124.537 124.537 119.986 4.551 RESID 113 (V): HA 3.634 3.634 3.641 -0.007 RESID 113 (V): C 178.449 178.449 177.672 0.777 RESID 113 (V): CA 67.193 67.193 66.784 0.409 RESID 113 (V): CB 31.856 31.856 31.145 0.711 RESID 114 (R): N 118.481 118.481 117.957 0.524 RESID 114 (R): HA 3.533 3.533 4.030 -0.497 RESID 114 (R): C 179.350 179.350 178.739 0.611 RESID 114 (R): CA 60.002 60.002 59.418 0.584 RESID 114 (R): CB 30.391 30.391 29.654 0.737 RESID 115 (Q): N 119.179 119.179 117.716 1.463 RESID 115 (Q): HA 4.089 4.089 4.119 -0.030 RESID 115 (Q): C 178.700 178.700 177.966 0.734 RESID 115 (Q): CA 58.828 58.828 58.193 0.635 RESID 115 (Q): CB 28.230 28.230 27.818 0.412 RESID 116 (N): N 120.054 120.054 118.373 1.681 RESID 116 (N): HA 4.334 4.334 4.310 0.024 RESID 116 (N): C 178.100 178.100 177.511 0.589 RESID 116 (N): CA 56.052 56.052 55.879 0.173 RESID 116 (N): CB 37.526 37.526 38.005 -0.478 RESID 117 (V): N 122.251 122.251 118.235 4.016 RESID 117 (V): HA 3.699 3.699 3.951 -0.252 RESID 117 (V): C 178.103 178.103 177.247 0.856 RESID 117 (V): CA 66.907 66.907 65.926 0.981 RESID 117 (V): CB 31.575 31.575 31.136 0.439 RESID 118 (N): N 116.050 116.050 117.700 -1.650 RESID 118 (N): HA 4.434 4.434 4.550 -0.116 RESID 118 (N): C 178.086 178.086 176.988 1.098 RESID 118 (N): CA 56.501 56.501 56.017 0.484 RESID 118 (N): CB 38.954 38.954 38.563 0.391 RESID 119 (K): N 119.425 119.425 118.371 1.054 RESID 119 (K): HA 4.043 4.043 4.003 0.040 RESID 119 (K): C 178.586 178.586 178.447 0.139 RESID 119 (K): CA 59.138 59.138 59.138 -0.000 RESID 119 (K): CB 32.884 32.884 32.118 0.766 RESID 120 (H): N 114.200 114.200 116.775 -2.575 RESID 120 (H): HA 5.122 5.122 4.716 0.406 RESID 120 (H): C 175.955 175.955 177.784 -1.829 RESID 120 (H): CA 56.461 56.461 57.529 -1.068 RESID 120 (H): CB 31.124 31.124 29.145 1.979 RESID 121 (R): N 122.648 122.648 120.621 2.027 RESID 121 (R): HA 4.262 4.262 4.227 0.035 RESID 121 (R): C 177.934 177.934 178.707 -0.773 RESID 121 (R): CA 61.263 61.263 59.751 1.512 RESID 121 (R): CB 30.398 30.398 29.530 0.868 RESID 122 (S): N 112.283 112.283 114.022 -1.739 RESID 122 (S): HA 4.101 4.101 4.311 -0.210 RESID 122 (S): C 176.528 176.528 176.389 0.139 RESID 122 (S): CA 61.974 61.974 61.287 0.687 RESID 122 (S): CB 62.389 62.389 63.063 -0.674 RESID 123 (H): N 121.322 121.322 121.039 0.283 RESID 123 (H): HA 4.086 4.086 4.321 -0.235 RESID 123 (H): C 177.890 177.890 177.681 0.209 RESID 123 (H): CA 59.262 59.262 58.952 0.310 RESID 123 (H): CB 29.235 29.235 29.454 -0.220 RESID 124 (W): N 120.217 120.217 120.815 -0.598 RESID 124 (W): HA 4.188 4.188 3.791 0.397 RESID 124 (W): C 178.275 178.275 177.816 0.459 RESID 124 (W): CA 60.368 60.368 59.643 0.725 RESID 124 (W): CB 29.688 29.688 29.219 0.469 RESID 125 (K): N 117.737 117.737 116.449 1.288 RESID 125 (K): HA 4.085 4.085 4.052 0.033 RESID 125 (K): C 176.317 176.317 177.029 -0.712 RESID 125 (K): CA 58.549 58.549 58.572 -0.022 RESID 125 (K): CB 32.244 32.244 32.245 -0.001 RESID 126 (S): N 111.437 111.437 113.117 -1.680 RESID 126 (S): HA 4.404 4.404 4.534 -0.130 RESID 126 (S): C 174.663 174.663 174.489 0.174 RESID 126 (S): CA 58.816 58.816 58.416 0.400 RESID 126 (S): CB 64.064 64.064 63.270 0.794 RESID 127 (Q): N 121.065 121.065 119.444 1.621 RESID 127 (Q): HA 4.143 4.143 4.689 -0.546 RESID 127 (Q): C 175.675 175.675 175.746 -0.071 RESID 127 (Q): CA 54.598 54.598 54.152 0.446 RESID 127 (Q): CB 29.016 29.016 31.788 -2.772 RESID 128 (Q): N 122.790 122.790 119.950 2.840 RESID 128 (Q): HA 4.168 4.168 4.445 -0.277 RESID 128 (Q): C 176.252 176.252 177.874 -1.622 RESID 128 (Q): CA 56.279 56.279 55.450 0.829 RESID 128 (Q): CB 29.123 29.123 29.183 -0.060 RESID 129 (L): N 125.901 125.901 116.002 9.899 RESID 129 (L): HA 4.393 4.393 4.204 0.189 RESID 129 (L): C 177.327 177.327 176.757 0.570 RESID 129 (L): CA 54.367 54.367 56.757 -2.390 RESID 129 (L): CB 43.272 43.272 41.083 2.189 RESID 130 (D): N 123.337 123.337 120.666 2.671 RESID 130 (D): HA 4.527 4.527 4.436 0.091 RESID 130 (D): C 177.425 177.425 177.393 0.032 RESID 130 (D): CA 55.088 55.088 56.177 -1.089 RESID 130 (D): CB 41.968 41.968 40.816 1.152 RESID 131 (S): N 117.891 117.891 113.707 4.184 RESID 131 (S): HA 4.202 4.202 3.763 0.439 RESID 131 (S): C 174.632 174.632 174.205 0.427 RESID 131 (S): CA 60.465 60.465 60.518 -0.053 RESID 131 (S): CB 63.170 63.170 63.798 -0.628 RESID 132 (N): N 118.046 118.046 114.493 3.553 RESID 132 (N): HA 4.672 4.672 4.962 -0.290 RESID 132 (N): C 174.753 174.753 175.750 -0.997 RESID 132 (N): CA 53.673 53.673 52.345 1.328 RESID 132 (N): CB 38.334 38.334 40.452 -2.118 RESID 133 (V): N 121.404 121.404 118.907 2.497 RESID 133 (V): HA 3.787 3.787 3.287 0.500 RESID 133 (V): C 174.893 174.893 173.681 1.212 RESID 133 (V): CA 62.549 62.549 63.572 -1.024 RESID 133 (V): CB 31.879 31.879 30.370 1.509 RESID 134 (T): N 123.751 123.751 116.855 6.896 RESID 134 (T): HA 4.231 4.231 4.495 -0.264 RESID 134 (T): C 173.798 173.798 173.226 0.572 RESID 134 (T): CA 60.795 60.795 62.297 -1.502 RESID 134 (T): CB 69.548 69.548 70.122 -0.574 RESID 135 (M): N 126.730 126.730 123.194 3.536 RESID 135 (M): HA 3.330 3.330 3.894 -0.564 RESID 135 (M): C 172.995 172.995 172.818 0.177 RESID 135 (M): CA 53.714 53.714 51.728 1.986 RESID 135 (M): CB 32.175 32.175 35.001 -2.826 RESID 136 (P): HA 4.071 4.071 3.800 0.271 RESID 136 (P): C 175.496 175.496 175.679 -0.183 RESID 136 (P): CA 61.536 61.536 62.817 -1.281 RESID 136 (P): CB 30.477 30.477 30.855 -0.378 RESID 137 (K): N 120.647 120.647 124.037 -3.390 RESID 137 (K): HA 4.252 4.252 3.983 0.269 RESID 137 (K): C 179.964 179.964 178.610 1.354 RESID 137 (K): CA 56.651 56.651 57.486 -0.835 RESID 137 (K): CB 32.293 32.293 32.594 -0.301 RESID 138 (S): N 118.929 118.929 116.493 2.436 RESID 138 (S): HA 4.170 4.170 4.550 -0.380 RESID 138 (S): C 175.171 175.171 175.281 -0.110 RESID 138 (S): CA 63.324 63.324 61.523 1.801 RESID 138 (S): CB 62.860 62.860 63.264 -0.404 RESID 139 (E): N 117.137 117.137 117.406 -0.269 RESID 139 (E): HA 4.372 4.372 4.195 0.177 RESID 139 (E): C 175.738 175.738 176.665 -0.927 RESID 139 (E): CA 57.543 57.543 57.590 -0.047 RESID 139 (E): CB 28.801 28.801 29.222 -0.421 RESID 140 (D): N 121.275 121.275 121.894 -0.619 RESID 140 (D): HA 4.626 4.626 4.882 -0.256 RESID 140 (D): C 173.775 173.775 175.628 -1.853 RESID 140 (D): CA 52.445 52.445 53.657 -1.212 RESID 140 (D): CB 39.864 39.864 39.944 -0.080 RESID 141 (E): N 127.790 127.790 122.354 5.436 RESID 141 (E): HA 2.317 2.317 4.023 -1.706 RESID 141 (E): C 177.695 177.695 177.597 0.098 RESID 141 (E): CA 59.241 59.241 60.402 -1.161 RESID 141 (E): CB 29.779 29.779 29.783 -0.004 RESID 142 (E): N 116.405 116.405 118.137 -1.732 RESID 142 (E): HA 3.921 3.921 4.031 -0.110 RESID 142 (E): C 179.454 179.454 178.991 0.463 RESID 142 (E): CA 58.891 58.891 59.315 -0.424 RESID 142 (E): CB 29.018 29.018 28.346 0.672 RESID 143 (G): N 108.715 108.715 107.997 0.718 RESID 143 (G): C 177.624 177.624 176.174 1.450 RESID 143 (G): CA 47.291 47.291 46.125 1.166 RESID 144 (W): N 123.257 123.257 123.304 -0.047 RESID 144 (W): HA 4.178 4.178 4.215 -0.037 RESID 144 (W): C 178.411 178.411 178.831 -0.420 RESID 144 (W): CA 61.970 61.970 60.323 1.647 RESID 144 (W): CB 30.110 30.110 29.605 0.506 RESID 145 (K): N 119.430 119.430 118.059 1.371 RESID 145 (K): HA 3.467 3.467 3.912 -0.445 RESID 145 (K): C 177.648 177.648 178.907 -1.259 RESID 145 (K): CA 61.396 61.396 59.988 1.408 RESID 145 (K): CB 32.320 32.320 32.204 0.116 RESID 146 (K): N 116.685 116.685 119.361 -2.676 RESID 146 (K): HA 3.753 3.753 4.107 -0.354 RESID 146 (K): C 179.491 179.491 178.498 0.993 RESID 146 (K): CA 59.467 59.467 58.942 0.525 RESID 146 (K): CB 32.554 32.554 32.183 0.371 RESID 147 (F): N 122.791 122.791 120.622 2.169 RESID 147 (F): HA 4.148 4.148 4.199 -0.051 RESID 147 (F): C 175.416 175.416 178.620 -3.204 RESID 147 (F): CA 61.782 61.782 61.542 0.240 RESID 147 (F): CB 40.396 40.396 39.123 1.273 RESID 148 (C): N 113.276 113.276 117.538 -4.262 RESID 148 (C): HA 4.021 4.021 4.551 -0.530 RESID 148 (C): C 175.146 175.146 175.605 -0.459 RESID 148 (C): CA 62.265 62.265 62.822 -0.557 RESID 148 (C): CB 27.880 27.880 28.271 -0.391 RESID 149 (L): N 112.756 112.756 117.590 -4.834 RESID 149 (L): HA 4.218 4.218 4.226 -0.008 RESID 149 (L): C 177.534 177.534 176.630 0.904 RESID 149 (L): CA 54.252 54.252 53.665 0.587 RESID 149 (L): CB 41.974 41.974 41.504 0.470 RESID 150 (G): N 107.092 107.092 108.422 -1.330 RESID 150 (G): C 173.375 173.375 173.595 -0.220 RESID 150 (G): CA 44.666 44.666 46.225 -1.559 RESID 151 (E): N 118.364 118.364 120.593 -2.229 RESID 152 (K): HA 4.106 4.106 4.025 0.081 RESID 152 (K): C 178.231 178.231 177.816 0.415 RESID 152 (K): CA 58.885 58.885 59.440 -0.555 RESID 152 (K): CB 32.213 32.213 32.292 -0.079 RESID 153 (L): N 119.657 119.657 116.773 2.884 RESID 153 (L): HA 4.385 4.385 4.077 0.307 RESID 153 (L): C 178.463 178.463 178.260 0.203 RESID 153 (L): CA 56.188 56.188 57.191 -1.004 RESID 153 (L): CB 42.157 42.157 41.626 0.532 RESID 154 (C): N 116.158 116.158 117.061 -0.903 RESID 154 (C): HA 4.548 4.548 4.290 0.258 RESID 154 (C): C 174.526 174.526 176.006 -1.480 RESID 154 (C): CA 60.472 60.472 60.088 0.384 RESID 154 (C): CB 27.945 27.945 28.406 -0.461 RESID 155 (A): N 124.147 124.147 123.607 0.540 RESID 155 (A): HA 4.380 4.380 4.355 0.025 RESID 155 (A): C 177.391 177.391 176.356 1.035 RESID 155 (A): CA 52.727 52.727 53.257 -0.530 RESID 155 (A): CB 19.354 19.354 18.137 1.217 RESID 156 (D): N 119.603 119.603 118.592 1.011 RESID 156 (D): HA 4.608 4.608 4.511 0.097 RESID 156 (D): C 176.796 176.796 176.547 0.249 RESID 156 (D): CA 54.630 54.630 54.450 0.180 RESID 156 (D): CB 41.169 41.169 42.156 -0.987 RESID 157 (G): N 109.205 109.205 108.234 0.971 RESID 157 (G): C 173.865 173.865 173.740 0.125 RESID 157 (G): CA 45.414 45.414 45.684 -0.270 RESID 158 (A): N 123.588 123.588 120.909 2.679 RESID 158 (A): HA 4.371 4.371 4.407 -0.036 RESID 158 (A): C 177.642 177.642 175.964 1.678 RESID 158 (A): CA 52.464 52.464 51.377 1.087 RESID 158 (A): CB 19.364 19.364 19.973 -0.609 RESID 159 (V): N 118.925 118.925 122.693 -3.768 RESID 159 (V): HA 4.172 4.172 4.383 -0.211 RESID 159 (V): C 176.331 176.331 175.281 1.050 RESID 159 (V): CA 62.091 62.091 62.892 -0.801 RESID 159 (V): CB 32.935 32.935 30.846 2.088 RESID 160 (G): N 112.655 112.655 117.172 -4.517 RESID 160 (G): C 171.620 171.620 172.681 -1.061 RESID 160 (G): CA 44.473 44.473 45.993 -1.520 RESID 161 (P): HA 4.422 4.422 4.306 0.116 RESID 161 (P): C 176.808 176.808 175.832 0.976 RESID 161 (P): CA 63.101 63.101 63.583 -0.482 RESID 161 (P): CB 32.203 32.203 31.674 0.529 RESID 162 (A): N 124.348 124.348 120.060 4.288 RESID 162 (A): HA 4.380 4.380 4.516 -0.136 RESID 162 (A): C 178.026 178.026 175.788 2.238 RESID 162 (A): CA 52.450 52.450 52.730 -0.280 RESID 162 (A): CB 19.240 19.240 20.133 -0.893 RESID 163 (T): N 113.128 113.128 116.464 -3.336 RESID 163 (T): HA 4.328 4.328 4.335 -0.007 RESID 163 (T): C 174.355 174.355 174.930 -0.575 RESID 163 (T): CA 61.670 61.670 63.190 -1.520 RESID 163 (T): CB 69.971 69.971 69.977 -0.006 RESID 164 (N): N 120.319 120.319 119.277 1.042 RESID 164 (N): HA 4.697 4.697 4.577 0.120 RESID 164 (N): C 174.988 174.988 176.350 -1.362 RESID 164 (N): CA 53.427 53.427 54.584 -1.157 RESID 164 (N): CB 38.927 38.927 37.875 1.052 RESID 165 (E): N 120.868 120.868 118.739 2.129 RESID 165 (E): HA 4.289 4.289 4.494 -0.205 RESID 165 (E): C 176.177 176.177 175.878 0.299 RESID 165 (E): CA 56.577 56.577 56.357 0.220 RESID 165 (E): CB 30.417 30.417 27.724 2.693 RESID 166 (S): N 117.833 117.833 114.775 3.058 RESID 166 (S): HA 4.740 4.740 4.650 0.090 RESID 166 (S): C 172.694 172.694 172.730 -0.036 RESID 166 (S): CA 56.198 56.198 57.175 -0.977 RESID 166 (S): CB 63.407 63.407 63.423 -0.016 RESID 167 (P): HA 4.429 4.429 4.288 0.141 RESID 167 (P): C 177.265 177.265 176.859 0.406 RESID 167 (P): CA 63.422 63.422 64.349 -0.927 RESID 167 (P): CB 32.082 32.082 32.194 -0.112 RESID 168 (G): N 108.837 108.837 105.373 3.464 RESID 168 (G): C 173.590 173.590 173.105 0.485 RESID 168 (G): CA 45.059 45.059 45.184 -0.125 RESID 169 (I): N 119.691 119.691 121.079 -1.388 RESID 169 (I): HA 4.001 4.001 4.576 -0.575 RESID 169 (I): C 175.275 175.275 175.652 -0.377 RESID 169 (I): CA 60.878 60.878 60.620 0.258 RESID 169 (I): CB 38.625 38.625 41.981 -3.356 RESID 170 (D): N 124.583 124.583 122.729 1.854 RESID 170 (D): HA 4.552 4.552 4.057 0.495 RESID 170 (D): C 176.515 176.515 176.820 -0.305 RESID 170 (D): CA 53.250 53.250 56.866 -3.616 RESID 170 (D): CB 40.985 40.985 39.614 1.371 RESID 171 (Y): N 122.414 122.414 118.640 3.774 RESID 171 (Y): HA 4.135 4.135 4.173 -0.038 RESID 171 (Y): C 177.214 177.214 178.113 -0.899 RESID 171 (Y): CA 58.577 58.577 60.489 -1.912 RESID 171 (Y): CB 36.911 36.911 38.045 -1.134 RESID 172 (V): N 120.335 120.335 119.499 0.836 RESID 172 (V): HA 3.829 3.829 3.845 -0.016 RESID 172 (V): CA 64.861 64.861 65.693 -0.832 RESID 172 (V): CB 31.768 31.768 31.844 -0.076 RESID 173 (Q): N 118.304 118.304 117.624 0.680 RESID 173 (Q): HA 4.200 4.200 4.209 -0.009 RESID 173 (Q): CA 57.939 57.939 57.747 0.192 RESID 173 (Q): CB 29.689 29.689 27.954 1.735 RESID 174 (I): N 114.015 114.015 117.492 -3.477 RESID 174 (I): HA 4.394 4.394 4.307 0.087 RESID 174 (I): C 175.688 175.688 175.939 -0.251 RESID 174 (I): CA 61.928 61.928 60.928 1.000 RESID 174 (I): CB 39.316 39.316 39.816 -0.500 RESID 175 (G): N 112.321 112.321 107.453 4.868 RESID 175 (G): C 172.615 172.615 171.983 0.632 RESID 175 (G): CA 44.282 44.282 45.029 -0.747 RESID 176 (F): N 122.188 122.188 119.531 2.657 RESID 176 (F): HA 4.188 4.188 5.005 -0.817 RESID 176 (F): C 176.978 176.978 174.551 2.427 RESID 176 (F): CB 38.848 38.848 39.243 -0.395 RESID 178 (P): C 174.133 174.133 175.671 -1.538 RESID 178 (P): CA 61.575 61.575 63.723 -2.148 RESID 178 (P): CB 25.894 25.894 32.069 -6.176 RESID 179 (L): N 123.609 123.609 121.584 2.025 RESID 179 (L): HA 3.950 3.950 4.439 -0.489 RESID 179 (L): C 178.367 178.367 177.184 1.183 RESID 179 (L): CA 54.063 54.063 54.829 -0.766 RESID 179 (L): CB 40.990 40.990 43.753 -2.763 RESID 180 (L): N 128.572 128.572 121.617 6.955 RESID 180 (L): HA 3.828 3.828 4.062 -0.234 RESID 180 (L): CA 58.807 58.807 57.894 0.913 RESID 180 (L): CB 40.276 40.276 41.917 -1.641 RESID 181 (S): C 174.642 174.642 176.700 -2.058 RESID 181 (S): CA 60.987 60.987 60.857 0.130 RESID 181 (S): CB 61.741 61.741 62.245 -0.504 RESID 182 (I): N 119.605 119.605 123.095 -3.490 RESID 182 (I): HA 4.149 4.149 3.841 0.308 RESID 182 (I): C 177.877 177.877 177.916 -0.039 RESID 182 (I): CA 64.361 64.361 63.053 1.308 RESID 182 (I): CB 39.646 39.646 37.872 1.774 RESID 183 (V): N 110.797 110.797 119.512 -8.715 RESID 183 (V): HA 4.243 4.243 3.593 0.650 RESID 183 (V): C 179.893 179.893 177.093 2.800 RESID 183 (V): CA 65.075 65.075 66.434 -1.359 RESID 183 (V): CB 30.986 30.986 31.486 -0.500 RESID 184 (S): N 115.563 115.563 112.474 3.089 RESID 184 (S): HA 4.174 4.174 4.161 0.013 RESID 184 (S): C 173.984 173.984 175.647 -1.663 RESID 184 (S): CA 62.253 62.253 60.844 1.409 RESID 184 (S): CB 63.338 63.338 63.040 0.298 RESID 185 (R): N 116.202 116.202 118.410 -2.208 RESID 185 (R): HA 4.243 4.243 4.363 -0.120 RESID 185 (R): C 176.021 176.021 176.586 -0.565 RESID 185 (R): CA 56.203 56.203 55.197 1.006 RESID 185 (R): CB 31.515 31.515 31.608 -0.094 RESID 186 (M): N 119.479 119.479 120.029 -0.550 RESID 186 (M): HA 4.416 4.416 4.243 0.173 RESID 186 (M): C 175.734 175.734 175.539 0.195 RESID 186 (M): CA 55.830 55.830 55.462 0.368 RESID 186 (M): CB 34.738 34.738 31.270 3.468 RESID 187 (N): N 123.186 123.186 122.502 0.684 RESID 187 (N): HA 4.750 4.750 4.560 0.190 RESID 187 (N): C 175.022 175.022 176.930 -1.908 RESID 187 (N): CA 51.625 51.625 53.159 -1.534 RESID 187 (N): CB 37.533 37.533 40.554 -3.021 RESID 188 (Q): N 117.929 117.929 122.835 -4.906 RESID 188 (Q): HA 3.893 3.893 4.023 -0.130 RESID 188 (Q): C 178.714 178.714 177.408 1.306 RESID 188 (Q): CA 59.063 59.063 59.213 -0.150 RESID 188 (Q): CB 28.347 28.347 28.141 0.206 RESID 189 (A): N 123.962 123.962 121.732 2.230 RESID 189 (A): HA 4.044 4.044 4.162 -0.118 RESID 189 (A): C 180.198 180.198 179.227 0.971 RESID 189 (A): CA 55.111 55.111 54.818 0.293 RESID 189 (A): CB 17.659 17.659 18.324 -0.665 RESID 190 (T): N 117.279 117.279 114.569 2.710 RESID 190 (T): HA 3.710 3.710 3.829 -0.119 RESID 190 (T): C 174.750 174.750 176.558 -1.808 RESID 190 (T): CA 67.393 67.393 65.610 1.783 RESID 190 (T): CB 68.105 68.105 68.230 -0.125 RESID 191 (V): N 122.239 122.239 121.280 0.959 RESID 191 (V): HA 3.186 3.186 3.495 -0.309 RESID 191 (V): C 176.882 176.882 177.393 -0.511 RESID 191 (V): CA 67.527 67.527 65.999 1.528 RESID 191 (V): CB 32.123 32.123 31.568 0.555 RESID 192 (T): N 111.894 111.894 114.374 -2.480 RESID 192 (T): HA 3.459 3.459 3.939 -0.480 RESID 192 (T): C 175.666 175.666 176.523 -0.857 RESID 192 (T): CA 67.533 67.533 67.216 0.317 RESID 192 (T): CB 68.248 68.248 68.560 -0.312 RESID 193 (S): N 118.686 118.686 117.382 1.304 RESID 193 (S): HA 3.713 3.713 4.170 -0.457 RESID 193 (S): C 173.226 173.226 176.654 -3.428 RESID 193 (S): CA 62.746 62.746 61.809 0.937 RESID 193 (S): CB 68.162 68.162 62.745 5.418 RESID 194 (V): N 120.000 120.000 122.085 -2.085 RESID 194 (V): HA 2.900 2.900 3.886 -0.986 RESID 194 (V): C 177.845 177.845 177.301 0.544 RESID 194 (V): CA 66.958 66.958 64.618 2.340 RESID 194 (V): CB 30.114 30.114 31.240 -1.126 RESID 195 (L): N 120.329 120.329 120.871 -0.542 RESID 195 (L): HA 3.821 3.821 3.972 -0.151 RESID 195 (L): C 178.974 178.974 178.024 0.950 RESID 195 (L): CA 58.551 58.551 58.129 0.422 RESID 195 (L): CB 41.636 41.636 41.896 -0.260 RESID 196 (E): N 122.806 122.806 119.507 3.299 RESID 196 (E): HA 4.399 4.399 3.925 0.474 RESID 196 (E): C 178.134 178.134 178.509 -0.375 RESID 196 (E): CA 59.992 59.992 58.971 1.022 RESID 196 (E): CB 28.155 28.155 28.605 -0.450 RESID 197 (Y): N 120.410 120.410 121.284 -0.874 RESID 197 (Y): HA 4.657 4.657 4.188 0.469 RESID 197 (Y): C 179.872 179.872 177.442 2.430 RESID 197 (Y): CA 57.821 57.821 61.033 -3.212 RESID 197 (Y): CB 36.786 36.786 38.488 -1.702 RESID 198 (L): N 117.434 117.434 118.657 -1.223 RESID 198 (L): HA 4.226 4.226 3.567 0.659 RESID 198 (L): C 179.537 179.537 178.997 0.540 RESID 198 (L): CA 57.633 57.633 58.026 -0.393 RESID 198 (L): CB 40.866 40.866 41.321 -0.455 RESID 199 (S): N 117.148 117.148 114.041 3.107 RESID 199 (S): HA 4.345 4.345 4.083 0.262 RESID 199 (S): C 177.663 177.663 175.979 1.684 RESID 199 (S): CA 62.939 62.939 61.831 1.108 RESID 199 (S): CB 62.782 62.782 62.991 -0.209 RESID 200 (N): N 122.493 122.493 118.495 3.998 RESID 200 (N): HA 4.533 4.533 4.565 -0.032 RESID 200 (N): C 178.804 178.804 177.462 1.342 RESID 200 (N): CA 55.638 55.638 55.407 0.231 RESID 200 (N): CB 36.952 36.952 38.291 -1.339 RESID 201 (W): N 122.614 122.614 120.338 2.276 RESID 201 (W): HA 4.282 4.282 4.283 -0.001 RESID 201 (W): C 177.974 177.974 177.520 0.454 RESID 201 (W): CA 61.575 61.575 60.289 1.286 RESID 201 (W): CB 29.515 29.515 29.288 0.227 RESID 202 (F): N 117.552 117.552 115.731 1.821 RESID 202 (F): HA 4.523 4.523 4.478 0.045 RESID 202 (F): C 176.984 176.984 177.065 -0.081 RESID 202 (F): CA 55.453 55.453 59.278 -3.825 RESID 202 (F): CB 34.368 34.368 39.330 -4.962 RESID 203 (G): N 105.565 105.565 107.031 -1.466 RESID 203 (G): C 173.537 173.537 173.739 -0.202 RESID 203 (G): CA 46.927 46.927 45.309 1.618 RESID 204 (E): N 114.625 114.625 118.219 -3.594 RESID 204 (E): HA 4.474 4.474 4.599 -0.125 RESID 204 (E): C 175.819 175.819 175.923 -0.104 RESID 204 (E): CA 55.343 55.343 54.833 0.510 RESID 204 (E): CB 31.802 31.802 31.814 -0.013 RESID 205 (R): N 120.645 120.645 119.275 1.370 RESID 205 (R): HA 4.474 4.474 4.151 0.323 RESID 205 (R): C 173.825 173.825 175.166 -1.341 RESID 205 (R): CA 54.214 54.214 58.159 -3.945 RESID 205 (R): CB 32.010 32.010 29.919 2.091 RESID 206 (D): N 116.772 116.772 119.004 -2.232 RESID 206 (D): HA 4.815 4.815 4.153 0.662 RESID 206 (D): C 175.551 175.551 175.534 0.017 RESID 206 (D): CA 52.886 52.886 54.198 -1.312 RESID 206 (D): CB 42.347 42.347 41.336 1.011 RESID 207 (F): N 119.579 119.579 116.110 3.469 RESID 207 (F): HA 4.032 4.032 4.600 -0.568 RESID 207 (F): C 174.703 174.703 174.441 0.262 RESID 207 (F): CA 60.171 60.171 57.338 2.833 RESID 207 (F): CB 40.892 40.892 40.579 0.313 RESID 208 (T): N 116.552 116.552 116.361 0.191 RESID 208 (T): HA 4.891 4.891 4.274 0.617 RESID 208 (T): C 173.413 173.413 173.577 -0.164 RESID 208 (T): CA 57.953 57.953 62.374 -4.421 RESID 208 (T): CB 70.342 70.342 69.000 1.342 RESID 209 (P): HA 4.251 4.251 4.606 -0.354 RESID 209 (P): C 177.241 177.241 177.222 0.019 RESID 209 (P): CA 65.267 65.267 64.217 1.050 RESID 209 (P): CB 32.154 32.154 31.772 0.382 RESID 210 (E): N 115.808 115.808 120.649 -4.841 RESID 210 (E): HA 3.852 3.852 4.222 -0.370 RESID 210 (E): C 179.293 179.293 178.199 1.094 RESID 210 (E): CA 61.174 61.174 58.870 2.304 RESID 210 (E): CB 28.343 28.343 29.097 -0.754 RESID 211 (L): N 117.946 117.946 120.162 -2.216 RESID 211 (L): HA 3.848 3.848 4.038 -0.190 RESID 211 (L): C 178.109 178.109 179.123 -1.014 RESID 211 (L): CA 57.588 57.588 58.703 -1.115 RESID 211 (L): CB 41.805 41.805 41.239 0.566 RESID 212 (G): N 106.403 106.403 105.779 0.624 RESID 212 (G): C 174.564 174.564 176.322 -1.758 RESID 212 (G): CA 48.868 48.868 47.071 1.797 RESID 213 (R): N 118.309 118.309 122.210 -3.901 RESID 213 (R): HA 2.890 2.890 4.191 -1.301 RESID 213 (R): C 179.327 179.327 178.398 0.929 RESID 213 (R): CA 59.772 59.772 59.346 0.426 RESID 213 (R): CB 29.460 29.460 30.346 -0.886 RESID 214 (W): N 118.741 118.741 121.579 -2.838 RESID 214 (W): HA 3.958 3.958 4.519 -0.561 RESID 214 (W): C 178.237 178.237 177.900 0.337 RESID 214 (W): CA 62.810 62.810 60.046 2.764 RESID 214 (W): CB 30.051 30.051 29.924 0.127 RESID 215 (L): N 117.952 117.952 121.116 -3.164 RESID 215 (L): HA 4.011 4.011 3.885 0.126 RESID 215 (L): C 178.146 178.146 178.172 -0.026 RESID 215 (L): CA 58.689 58.689 58.253 0.436 RESID 215 (L): CB 42.080 42.080 41.511 0.569 RESID 216 (Y): N 117.989 117.989 117.918 0.071 RESID 216 (Y): HA 3.802 3.802 4.076 -0.274 RESID 216 (Y): C 176.129 176.129 177.411 -1.282 RESID 216 (Y): CA 62.616 62.616 62.290 0.326 RESID 216 (Y): CB 40.457 40.457 37.667 2.790 RESID 217 (A): N 119.701 119.701 121.343 -1.642 RESID 217 (A): HA 3.903 3.903 3.921 -0.018 RESID 217 (A): C 179.065 179.065 179.090 -0.025 RESID 217 (A): CA 55.265 55.265 54.388 0.877 RESID 217 (A): CB 20.303 20.303 17.653 2.650 RESID 218 (L): N 116.571 116.571 119.195 -2.624 RESID 218 (L): HA 4.018 4.018 3.995 0.023 RESID 218 (L): C 179.727 179.727 179.057 0.670 RESID 218 (L): CA 58.455 58.455 57.490 0.965 RESID 218 (L): CB 41.090 41.090 41.848 -0.758 RESID 219 (L): N 117.767 117.767 120.038 -2.271 RESID 219 (L): HA 4.033 4.033 3.909 0.124 RESID 219 (L): C 179.957 179.957 178.881 1.076 RESID 219 (L): CA 58.289 58.289 58.216 0.073 RESID 219 (L): CB 41.198 41.198 41.369 -0.171 RESID 220 (A): N 120.157 120.157 119.541 0.616 RESID 220 (A): HA 3.634 3.634 4.121 -0.487 RESID 220 (A): C 177.257 177.257 177.689 -0.432 RESID 220 (A): CA 54.629 54.629 54.106 0.523 RESID 220 (A): CB 17.526 17.526 17.843 -0.317 RESID 221 (C): N 112.095 112.095 115.375 -3.280 RESID 221 (C): HA 4.215 4.215 4.363 -0.148 RESID 221 (C): C 175.443 175.443 174.706 0.737 RESID 221 (C): CA 60.730 60.730 58.570 2.160 RESID 221 (C): CB 29.176 29.176 28.625 0.551 RESID 222 (L): N 123.837 123.837 122.418 1.419 RESID 222 (L): HA 4.443 4.443 4.479 -0.036 RESID 222 (L): C 176.700 176.700 176.610 0.090 RESID 222 (L): CA 55.541 55.541 54.648 0.893 RESID 222 (L): CB 43.127 43.127 41.975 1.151 RESID 223 (E): N 127.156 127.156 123.747 3.409 RESID 223 (E): HA 4.287 4.287 4.434 -0.147 RESID 223 (E): C 175.048 175.048 176.724 -1.676 RESID 223 (E): CA 56.599 56.599 55.384 1.215 RESID 223 (E): CB 30.868 30.868 30.853 0.015 RESID 224 (K): N 119.284 119.284 120.319 -1.035 RESID 224 (K): HA 4.442 4.442 4.162 0.280 RESID 224 (K): C 175.151 175.151 175.739 -0.588 RESID 224 (K): CA 54.211 54.211 57.879 -3.668 RESID 224 (K): CB 33.633 33.633 31.185 2.448 RESID 225 (P): HA 4.512 4.512 4.439 0.073 RESID 225 (P): C 175.713 175.713 176.519 -0.806 RESID 225 (P): CA 61.820 61.820 62.976 -1.156 RESID 225 (P): CB 34.313 34.313 32.215 2.098 RESID 226 (L): N 122.647 122.647 123.663 -1.016 RESID 226 (L): HA 4.365 4.365 4.712 -0.347 RESID 226 (L): C 178.558 178.558 176.857 1.701 RESID 226 (L): CA 55.079 55.079 53.928 1.151 RESID 226 (L): CB 42.583 42.583 42.946 -0.362 RESID 227 (L): N 125.533 125.533 124.863 0.670 RESID 227 (L): HA 4.563 4.563 4.545 0.018 RESID 227 (L): C 176.406 176.406 176.947 -0.541 RESID 227 (L): CA 53.812 53.812 53.424 0.388 RESID 227 (L): CB 40.202 40.202 41.526 -1.324 RESID 228 (P): HA 4.295 4.295 4.152 0.143 RESID 228 (P): C 179.449 179.449 178.506 0.943 RESID 228 (P): CA 66.350 66.350 65.739 0.611 RESID 228 (P): CB 31.957 31.957 31.681 0.276 RESID 229 (E): N 116.897 116.897 117.428 -0.531 RESID 229 (E): HA 4.121 4.121 4.120 0.001 RESID 229 (E): C 178.771 178.771 178.859 -0.088 RESID 229 (E): CA 59.886 59.886 59.735 0.151 RESID 229 (E): CB 28.516 28.516 28.555 -0.039 RESID 230 (A): N 121.490 121.490 123.060 -1.570 RESID 230 (A): HA 4.063 4.063 4.064 -0.001 RESID 230 (A): C 178.464 178.464 179.522 -1.058 RESID 230 (A): CA 54.786 54.786 55.132 -0.346 RESID 230 (A): CB 19.294 19.294 18.301 0.993 RESID 231 (H): N 118.035 118.035 117.806 0.229 RESID 231 (H): HA 4.003 4.003 4.134 -0.131 RESID 231 (H): C 176.548 176.548 177.458 -0.910 RESID 231 (H): CA 60.035 60.035 59.750 0.285 RESID 231 (H): CB 30.636 30.636 30.295 0.341 RESID 232 (S): N 111.430 111.430 115.017 -3.587 RESID 232 (S): HA 4.055 4.055 4.250 -0.195 RESID 232 (S): C 177.604 177.604 176.897 0.707 RESID 232 (S): CA 61.562 61.562 61.407 0.155 RESID 232 (S): CB 62.659 62.659 62.999 -0.340 RESID 233 (L): N 121.487 121.487 120.503 0.984 RESID 233 (L): HA 4.124 4.124 4.020 0.104 RESID 233 (L): C 179.954 179.954 178.383 1.571 RESID 233 (L): CA 57.882 57.882 57.775 0.107 RESID 233 (L): CB 42.690 42.690 41.990 0.700 RESID 234 (I): N 113.730 113.730 115.296 -1.566 RESID 234 (I): HA 4.022 4.022 3.443 0.579 RESID 234 (I): C 177.628 177.628 177.425 0.203 RESID 234 (I): CA 65.837 65.837 64.334 1.503 RESID 234 (I): CB 36.769 36.769 36.955 -0.186 RESID 235 (R): N 121.994 121.994 118.457 3.537 RESID 235 (R): HA 3.812 3.812 3.923 -0.111 RESID 235 (R): C 178.236 178.236 178.537 -0.301 RESID 235 (R): CA 60.358 60.358 58.672 1.685 RESID 236 (Q): N 119.391 119.391 118.618 0.773 RESID 236 (Q): HA 4.035 4.035 4.075 -0.040 RESID 236 (Q): C 178.759 178.759 178.681 0.078 RESID 236 (Q): CA 58.802 58.802 58.261 0.541 RESID 236 (Q): CB 28.119 28.119 28.055 0.064 RESID 237 (L): N 121.178 121.178 116.269 4.909 RESID 237 (L): HA 4.347 4.347 4.186 0.161 RESID 237 (L): C 179.032 179.032 178.738 0.294 RESID 237 (L): CA 58.030 58.030 57.310 0.720 RESID 237 (L): CB 42.065 42.065 40.529 1.536 RESID 238 (A): N 121.754 121.754 121.331 0.423 RESID 238 (A): HA 3.951 3.951 3.933 0.018 RESID 238 (A): C 179.520 179.520 179.406 0.114 RESID 238 (A): CA 55.894 55.894 54.969 0.925 RESID 238 (A): CB 18.162 18.162 18.128 0.034 RESID 239 (R): N 118.120 118.120 116.047 2.073 RESID 239 (R): HA 4.010 4.010 4.025 -0.015 RESID 239 (R): C 179.055 179.055 178.593 0.462 RESID 239 (R): CA 59.883 59.883 58.731 1.152 RESID 239 (R): CB 29.546 29.546 29.838 -0.292 RESID 240 (R): N 121.372 121.372 118.848 2.524 RESID 240 (R): C 178.491 178.491 178.082 0.409 RESID 240 (R): CA 57.808 57.808 58.000 -0.192 RESID 241 (C): N 116.184 116.184 118.169 -1.985 RESID 241 (C): HA 4.178 4.178 4.138 0.040 RESID 241 (C): C 176.551 176.551 176.614 -0.063 RESID 241 (C): CA 64.845 64.845 62.237 2.607 RESID 241 (C): CB 27.364 27.364 26.273 1.091 RESID 242 (S): N 114.697 114.697 114.694 0.003 RESID 242 (S): HA 3.986 3.986 4.126 -0.140 RESID 242 (S): CA 62.000 62.000 61.893 0.107 RESID 242 (S): CB 62.769 62.769 62.869 -0.100 RESID 243 (E): N 122.380 122.380 121.335 1.045 RESID 243 (E): HA 4.023 4.023 4.117 -0.094 RESID 243 (E): C 179.484 179.484 178.881 0.603 RESID 243 (E): CA 59.394 59.394 58.922 0.471 RESID 243 (E): CB 30.009 30.009 29.426 0.583 RESID 244 (V): N 118.336 118.336 118.205 0.131 RESID 244 (V): HA 3.723 3.723 3.702 0.021 RESID 244 (V): C 178.304 178.304 177.700 0.604 RESID 244 (V): CA 65.967 65.967 66.729 -0.762 RESID 244 (V): CB 31.601 31.601 30.892 0.709 RESID 245 (R): N 120.212 120.212 118.411 1.801 RESID 245 (R): HA 3.728 3.728 4.056 -0.328 RESID 245 (R): C 177.255 177.255 178.201 -0.946 RESID 245 (R): CA 59.586 59.586 58.270 1.316 RESID 245 (R): CB 30.794 30.794 29.110 1.684 RESID 246 (L): N 116.383 116.383 117.479 -1.096 RESID 246 (L): HA 4.189 4.189 4.082 0.107 RESID 246 (L): C 178.279 178.279 178.210 0.069 RESID 246 (L): CA 56.764 56.764 56.670 0.094 RESID 246 (L): CB 42.330 42.330 41.748 0.582 RESID 247 (L): N 117.433 117.433 116.502 0.931 RESID 247 (L): HA 4.339 4.339 4.205 0.134 RESID 247 (L): C 177.930 177.930 177.678 0.252 RESID 247 (L): CA 55.024 55.024 55.271 -0.247 RESID 247 (L): CB 42.254 42.254 42.283 -0.029 RESID 248 (V): N 118.009 118.009 119.732 -1.723 RESID 248 (V): HA 4.007 4.007 3.866 0.141 RESID 248 (V): C 176.093 176.093 175.906 0.187 RESID 248 (V): CA 62.753 62.753 63.620 -0.868 RESID 248 (V): CB 32.142 32.142 32.374 -0.232 RESID 249 (D): N 123.889 123.889 123.432 0.457 RESID 249 (D): HA 4.639 4.639 4.677 -0.038 RESID 249 (D): C 176.171 176.171 175.741 0.430 RESID 249 (D): CA 55.031 55.031 54.998 0.033 RESID 249 (D): CB 42.089 42.089 41.586 0.503 RESID 250 (S): N 113.509 113.509 113.260 0.249 RESID 250 (S): HA 4.592 4.592 4.662 -0.070 RESID 250 (S): C 174.673 174.673 174.844 -0.171 RESID 250 (S): CA 57.626 57.626 57.197 0.429 RESID 250 (S): CB 64.536 64.536 65.324 -0.788 RESID 251 (K): N 123.089 123.089 124.717 -1.628 RESID 251 (K): HA 4.065 4.065 4.104 -0.039 RESID 251 (K): C 175.837 175.837 176.634 -0.797 RESID 251 (K): CA 57.490 57.490 58.367 -0.877 RESID 251 (K): CB 32.100 32.100 32.662 -0.562 RESID 252 (D): N 117.431 117.431 118.313 -0.882 RESID 252 (D): HA 4.624 4.624 4.517 0.107 RESID 252 (D): C 175.468 175.468 176.938 -1.470 RESID 252 (D): CA 54.110 54.110 54.364 -0.254 RESID 252 (D): CB 41.098 41.098 40.816 0.282 RESID 253 (D): N 122.247 122.247 119.104 3.143 RESID 253 (D): HA 4.452 4.452 4.221 0.231 RESID 253 (D): CA 55.120 55.120 56.335 -1.215 RESID 253 (D): CB 43.601 43.601 40.852 2.748 RESID 254 (E): N 126.031 126.031 114.922 11.109 RESID 254 (E): CA 58.628 58.628 56.899 1.729 RESID 254 (E): CB 29.695 29.695 29.622 0.073 RESID 255 (R): N 119.113 119.113 118.557 0.556 RESID 255 (R): HA 4.187 4.187 4.535 -0.348 RESID 255 (R): C 177.334 177.334 177.260 0.074 RESID 255 (R): CA 58.540 58.540 57.666 0.874 RESID 256 (V): N 116.595 116.595 122.308 -5.713 RESID 256 (V): HA 3.325 3.325 3.782 -0.457 RESID 256 (V): CA 69.497 69.497 67.985 1.512 RESID 256 (V): CB 29.501 29.501 29.299 0.202 RESID 257 (P): HA 3.578 3.578 4.107 -0.529 RESID 257 (P): C 177.704 177.704 178.320 -0.616 RESID 257 (P): CA 66.171 66.171 66.511 -0.340 RESID 257 (P): CB 31.669 31.669 30.789 0.880 RESID 258 (A): N 117.252 117.252 120.004 -2.752 RESID 258 (A): HA 3.950 3.950 4.142 -0.192 RESID 258 (A): C 179.046 179.046 180.118 -1.072 RESID 258 (A): CA 55.122 55.122 55.003 0.119 RESID 258 (A): CB 21.015 21.015 18.289 2.726 RESID 259 (L): N 117.741 117.741 118.905 -1.164 RESID 259 (L): HA 3.759 3.759 3.806 -0.047 RESID 259 (L): C 178.676 178.676 178.831 -0.155 RESID 259 (L): CA 58.027 58.027 57.947 0.080 RESID 259 (L): CB 41.256 41.256 41.739 -0.483 RESID 260 (N): N 116.085 116.085 117.756 -1.671 RESID 260 (N): HA 4.182 4.182 4.363 -0.181 RESID 260 (N): C 178.872 178.872 177.895 0.977 RESID 260 (N): CA 55.750 55.750 56.036 -0.286 RESID 260 (N): CB 37.615 37.615 38.955 -1.340 RESID 261 (L): N 122.547 122.547 119.890 2.657 RESID 261 (L): HA 4.163 4.163 4.126 0.037 RESID 261 (L): C 176.074 176.074 178.745 -2.671 RESID 261 (L): CA 54.422 54.422 57.208 -2.786 RESID 261 (L): CB 41.084 41.084 41.941 -0.858 RESID 262 (L): N 118.924 118.924 119.291 -0.367 RESID 262 (L): HA 3.913 3.913 4.070 -0.157 RESID 262 (L): C 178.947 178.947 178.778 0.169 RESID 262 (L): CA 58.994 58.994 57.828 1.166 RESID 262 (L): CB 42.038 42.038 40.949 1.089 RESID 263 (I): N 117.776 117.776 118.542 -0.766 RESID 263 (I): HA 3.429 3.429 3.712 -0.283 RESID 263 (I): C 178.496 178.496 178.000 0.496 RESID 263 (I): CA 66.981 66.981 62.967 4.014 RESID 263 (I): CB 39.130 39.130 36.121 3.009 RESID 264 (C): N 121.278 121.278 118.935 2.343 RESID 264 (C): HA 4.395 4.395 4.194 0.201 RESID 264 (C): C 176.124 176.124 177.380 -1.256 RESID 264 (C): CA 61.571 61.571 62.728 -1.157 RESID 264 (C): CB 25.955 25.955 26.661 -0.706 RESID 265 (L): N 118.506 118.506 121.224 -2.718 RESID 265 (L): HA 3.963 3.963 3.883 0.080 RESID 265 (L): C 180.274 180.274 178.767 1.507 RESID 265 (L): CA 58.427 58.427 58.129 0.298 RESID 265 (L): CB 40.785 40.785 41.792 -1.007 RESID 266 (V): N 118.351 118.351 118.538 -0.187 RESID 266 (V): HA 3.813 3.813 3.631 0.182 RESID 266 (V): CA 68.205 68.205 67.035 1.170 RESID 266 (V): CB 32.256 32.256 31.088 1.168 RESID 267 (S): N 112.360 112.360 114.898 -2.538 RESID 267 (S): HA 4.051 4.051 4.224 -0.173 RESID 267 (S): C 175.589 175.589 176.111 -0.522 RESID 267 (S): CA 60.618 60.618 61.367 -0.749 RESID 267 (S): CB 63.778 63.778 63.026 0.752 RESID 268 (R): N 116.867 116.867 120.259 -3.392 RESID 268 (R): HA 4.580 4.580 4.221 0.359 RESID 268 (R): C 177.681 177.681 178.404 -0.723 RESID 268 (R): CA 56.455 56.455 58.337 -1.882 RESID 268 (R): CB 31.050 31.050 30.629 0.421 RESID 269 (Y): N 119.113 119.113 121.313 -2.200 RESID 269 (Y): HA 4.297 4.297 4.116 0.181 RESID 269 (Y): C 175.992 175.992 176.808 -0.816 RESID 269 (Y): CA 61.927 61.927 61.422 0.504 RESID 269 (Y): CB 39.007 39.007 38.600 0.407 RESID 270 (F): N 113.253 113.253 114.652 -1.399 RESID 270 (F): HA 4.473 4.473 4.521 -0.048 RESID 270 (F): C 175.642 175.642 175.394 0.248 RESID 270 (F): CA 59.203 59.203 60.651 -1.448 RESID 270 (F): CB 38.372 38.372 40.025 -1.653 RESID 271 (D): N 112.615 112.615 115.893 -3.278 RESID 271 (D): HA 4.346 4.346 4.335 0.011 RESID 271 (D): C 175.421 175.421 176.027 -0.606 RESID 271 (D): CA 56.329 56.329 55.659 0.670 RESID 271 (D): CB 39.489 39.489 39.610 -0.121 RESID 272 (Q): N 118.604 118.604 120.300 -1.696 RESID 272 (Q): HA 4.756 4.756 4.258 0.498 RESID 272 (Q): C 176.580 176.580 176.716 -0.136 RESID 272 (Q): CA 52.056 52.056 56.879 -4.823 RESID 272 (Q): CB 26.224 26.224 28.041 -1.817 RESID 273 (R): N 120.769 120.769 124.004 -3.235 RESID 273 (R): HA 3.877 3.877 4.251 -0.374 RESID 273 (R): C 177.294 177.294 177.916 -0.622 RESID 273 (R): CA 59.150 59.150 57.850 1.300 RESID 273 (R): CB 30.249 30.249 29.818 0.431 RESID 274 (D): N 116.531 116.531 119.949 -3.418 RESID 274 (D): HA 4.394 4.394 4.461 -0.067 RESID 274 (D): C 176.287 176.287 176.011 0.276 RESID 274 (D): CA 55.013 55.013 56.486 -1.473 RESID 274 (D): CB 38.743 38.743 40.477 -1.734 RESID 275 (L): N 119.449 119.449 118.743 0.706 RESID 275 (L): HA 4.422 4.422 4.503 -0.081 RESID 275 (L): C 175.775 175.775 177.006 -1.231 RESID 275 (L): CA 53.986 53.986 53.826 0.160 RESID 275 (L): CB 41.189 41.189 42.783 -1.594 RESID 276 (A): N 120.138 120.138 122.076 -1.938 RESID 276 (A): HA 4.193 4.193 3.915 0.278 RESID 276 (A): C 178.151 178.151 177.453 0.698 RESID 276 (A): CA 52.193 52.193 55.053 -2.860 RESID 276 (A): CB 19.789 19.789 19.206 0.583 RESID 277 (D): N 120.481 120.481 112.969 7.512 RESID 277 (D): HA 4.675 4.675 4.559 0.116 RESID 277 (D): C 175.832 175.832 175.157 0.675 RESID 277 (D): CA 54.497 54.497 54.383 0.114 RESID 277 (D): CB 41.128 41.128 40.462 0.666 RESID 278 (E): N 125.411 125.411 120.999 4.412 RESID 278 (E): HA 4.724 4.724 4.506 0.218 RESID 278 (E): C 174.468 174.468 175.942 -1.474 RESID 278 (E): CA 53.412 53.412 54.257 -0.845 RESID 278 (E): CB 30.265 30.265 29.959 0.306 RESID 279 (P): HA 4.401 4.401 4.354 0.047 RESID 279 (P): C 176.774 176.774 176.904 -0.130 RESID 279 (P): CA 63.222 63.222 63.903 -0.681 RESID 279 (P): CB 32.237 32.237 32.497 -0.260 RESID 280 (S): N 115.767 115.767 109.858 5.909 RESID 280 (S): HA 4.400 4.400 4.518 -0.118 RESID 280 (S): C 174.367 174.367 172.596 1.771 RESID 280 (S): CA 58.311 58.311 58.256 0.055 RESID 280 (S): CB 63.731 63.731 64.387 -0.656 RESID 281 (L): N 123.948 123.948 118.204 5.744 RESID 281 (L): HA 4.376 4.376 4.143 0.233 RESID 281 (L): C 176.913 176.913 176.286 0.627 RESID 281 (L): CA 55.022 55.022 56.330 -1.308 RESID 281 (L): CB 42.499 42.499 40.794 1.705 RESID 282 (E): N 121.552 121.552 116.522 5.030 RESID 282 (E): HA 4.247 4.247 4.078 0.169 RESID 282 (E): C 174.914 174.914 176.191 -1.277 RESID 282 (E): CA 56.369 56.369 57.178 -0.809 RESID 282 (E): CB 30.657 30.657 29.446 1.211 N HA C CA CB H RESID 97 (S): -1.577 0.270 -0.061 -1.782 0.472 ----- RESID 98 (P): ----- -0.113 -0.010 -1.025 1.448 ----- RESID 99 (T): -2.217 0.153 -0.137 -2.075 2.301 ----- RESID 100 (L): 0.901 0.186 1.181 0.205 -0.249 ----- RESID 101 (Q): 0.345 -0.024 -0.287 1.083 0.170 ----- RESID 102 (W): -0.121 -0.191 0.251 2.115 -0.739 ----- RESID 103 (Q): -0.768 -0.092 -0.907 1.120 -1.236 ----- RESID 104 (Q): -2.274 -0.014 1.759 0.017 -0.278 ----- RESID 105 (Q): 0.803 0.278 0.740 0.066 0.719 ----- RESID 106 (Q): -1.386 -0.179 1.347 -1.151 -2.577 ----- RESID 107 (V): 1.903 -0.305 -0.051 2.183 -0.021 ----- RESID 108 (A): 2.374 0.294 1.577 0.078 -0.224 ----- RESID 109 (Q): -0.865 0.033 0.355 -0.105 -0.234 ----- RESID 110 (F): 1.551 0.232 -0.493 -1.281 0.744 ----- RESID 111 (S): 0.130 -0.435 0.453 0.442 -0.394 ----- RESID 112 (T): -0.097 -0.202 -0.412 1.008 -0.179 ----- RESID 113 (V): 4.551 -0.007 0.777 0.409 0.711 ----- RESID 114 (R): 0.524 -0.497 0.611 0.584 0.737 ----- RESID 115 (Q): 1.463 -0.030 0.734 0.635 0.412 ----- RESID 116 (N): 1.681 0.024 0.589 0.173 -0.478 ----- RESID 117 (V): 4.016 -0.252 0.856 0.981 0.439 ----- RESID 118 (N): -1.650 -0.116 1.098 0.484 0.391 ----- RESID 119 (K): 1.054 0.040 0.139 -0.000 0.766 ----- RESID 120 (H): -2.575 0.406 -1.829 -1.068 1.979 ----- RESID 121 (R): 2.027 0.035 -0.773 1.512 0.868 ----- RESID 122 (S): -1.739 -0.210 0.139 0.687 -0.674 ----- RESID 123 (H): 0.283 -0.235 0.209 0.310 -0.220 ----- RESID 124 (W): -0.598 0.397 0.459 0.725 0.469 ----- RESID 125 (K): 1.288 0.033 -0.712 -0.022 -0.001 ----- RESID 126 (S): -1.680 -0.130 0.174 0.400 0.794 ----- RESID 127 (Q): 1.621 -0.546 -0.071 0.446 -2.772 ----- RESID 128 (Q): 2.840 -0.277 -1.622 0.829 -0.060 ----- RESID 129 (L): 9.899 0.189 0.570 -2.390 2.189 ----- RESID 130 (D): 2.671 0.091 0.032 -1.089 1.152 ----- RESID 131 (S): 4.184 0.439 0.427 -0.053 -0.628 ----- RESID 132 (N): 3.553 -0.290 -0.997 1.328 -2.118 ----- RESID 133 (V): 2.497 0.500 1.212 -1.024 1.509 ----- RESID 134 (T): 6.896 -0.264 0.572 -1.502 -0.574 ----- RESID 135 (M): 3.536 -0.564 0.177 1.986 -2.826 ----- RESID 136 (P): ----- 0.271 -0.183 -1.281 -0.378 ----- RESID 137 (K): -3.390 0.269 1.354 -0.835 -0.301 ----- RESID 138 (S): 2.436 -0.380 -0.110 1.801 -0.404 ----- RESID 139 (E): -0.269 0.177 -0.927 -0.047 -0.421 ----- RESID 140 (D): -0.619 -0.256 -1.853 -1.212 -0.080 ----- RESID 141 (E): 5.436 -1.706 0.098 -1.161 -0.004 ----- RESID 142 (E): -1.732 -0.110 0.463 -0.424 0.672 ----- RESID 143 (G): 0.718 ----- 1.450 1.166 ----- ----- RESID 144 (W): -0.047 -0.037 -0.420 1.647 0.506 ----- RESID 145 (K): 1.371 -0.445 -1.259 1.408 0.116 ----- RESID 146 (K): -2.676 -0.354 0.993 0.525 0.371 ----- RESID 147 (F): 2.169 -0.051 -3.204 0.240 1.273 ----- RESID 148 (C): -4.262 -0.530 -0.459 -0.557 -0.391 ----- RESID 149 (L): -4.834 -0.008 0.904 0.587 0.470 ----- RESID 150 (G): -1.330 ----- -0.220 -1.559 ----- ----- RESID 151 (E): -2.229 ----- ----- ----- ----- ----- RESID 152 (K): ----- 0.081 0.415 -0.555 -0.079 ----- RESID 153 (L): 2.884 0.307 0.203 -1.004 0.532 ----- RESID 154 (C): -0.903 0.258 -1.480 0.384 -0.461 ----- RESID 155 (A): 0.540 0.025 1.035 -0.530 1.217 ----- RESID 156 (D): 1.011 0.097 0.249 0.180 -0.987 ----- RESID 157 (G): 0.971 ----- 0.125 -0.270 ----- ----- RESID 158 (A): 2.679 -0.036 1.678 1.087 -0.609 ----- RESID 159 (V): -3.768 -0.211 1.050 -0.801 2.088 ----- RESID 160 (G): -4.517 ----- -1.061 -1.520 ----- ----- RESID 161 (P): ----- 0.116 0.976 -0.482 0.529 ----- RESID 162 (A): 4.288 -0.136 2.238 -0.280 -0.893 ----- RESID 163 (T): -3.336 -0.007 -0.575 -1.520 -0.006 ----- RESID 164 (N): 1.042 0.120 -1.362 -1.157 1.052 ----- RESID 165 (E): 2.129 -0.205 0.299 0.220 2.693 ----- RESID 166 (S): 3.058 0.090 -0.036 -0.977 -0.016 ----- RESID 167 (P): ----- 0.141 0.406 -0.927 -0.112 ----- RESID 168 (G): 3.464 ----- 0.485 -0.125 ----- ----- RESID 169 (I): -1.388 -0.575 -0.377 0.258 -3.356 ----- RESID 170 (D): 1.854 0.495 -0.305 -3.616 1.371 ----- RESID 171 (Y): 3.774 -0.038 -0.899 -1.912 -1.134 ----- RESID 172 (V): 0.836 -0.016 ----- -0.832 -0.076 ----- RESID 173 (Q): 0.680 -0.009 ----- 0.192 1.735 ----- RESID 174 (I): -3.477 0.087 -0.251 1.000 -0.500 ----- RESID 175 (G): 4.868 ----- 0.632 -0.747 ----- ----- RESID 176 (F): 2.657 -0.817 2.427 ----- -0.395 ----- RESID 178 (P): ----- ----- -1.538 -2.148 -6.176 ----- RESID 179 (L): 2.025 -0.489 1.183 -0.766 -2.763 ----- RESID 180 (L): 6.955 -0.234 ----- 0.913 -1.641 ----- RESID 181 (S): ----- ----- -2.058 0.130 -0.504 ----- RESID 182 (I): -3.490 0.308 -0.039 1.308 1.774 ----- RESID 183 (V): -8.715 0.650 2.800 -1.359 -0.500 ----- RESID 184 (S): 3.089 0.013 -1.663 1.409 0.298 ----- RESID 185 (R): -2.208 -0.120 -0.565 1.006 -0.094 ----- RESID 186 (M): -0.550 0.173 0.195 0.368 3.468 ----- RESID 187 (N): 0.684 0.190 -1.908 -1.534 -3.021 ----- RESID 188 (Q): -4.906 -0.130 1.306 -0.150 0.206 ----- RESID 189 (A): 2.230 -0.118 0.971 0.293 -0.665 ----- RESID 190 (T): 2.710 -0.119 -1.808 1.783 -0.125 ----- RESID 191 (V): 0.959 -0.309 -0.511 1.528 0.555 ----- RESID 192 (T): -2.480 -0.480 -0.857 0.317 -0.312 ----- RESID 193 (S): 1.304 -0.457 -3.428 0.937 5.418 ----- RESID 194 (V): -2.085 -0.986 0.544 2.340 -1.126 ----- RESID 195 (L): -0.542 -0.151 0.950 0.422 -0.260 ----- RESID 196 (E): 3.299 0.474 -0.375 1.022 -0.450 ----- RESID 197 (Y): -0.874 0.469 2.430 -3.212 -1.702 ----- RESID 198 (L): -1.223 0.659 0.540 -0.393 -0.455 ----- RESID 199 (S): 3.107 0.262 1.684 1.108 -0.209 ----- RESID 200 (N): 3.998 -0.032 1.342 0.231 -1.339 ----- RESID 201 (W): 2.276 -0.001 0.454 1.286 0.227 ----- RESID 202 (F): 1.821 0.045 -0.081 -3.825 -4.962 ----- RESID 203 (G): -1.466 ----- -0.202 1.618 ----- ----- RESID 204 (E): -3.594 -0.125 -0.104 0.510 -0.013 ----- RESID 205 (R): 1.370 0.323 -1.341 -3.945 2.091 ----- RESID 206 (D): -2.232 0.662 0.017 -1.312 1.011 ----- RESID 207 (F): 3.469 -0.568 0.262 2.833 0.313 ----- RESID 208 (T): 0.191 0.617 -0.164 -4.421 1.342 ----- RESID 209 (P): ----- -0.354 0.019 1.050 0.382 ----- RESID 210 (E): -4.841 -0.370 1.094 2.304 -0.754 ----- RESID 211 (L): -2.216 -0.190 -1.014 -1.115 0.566 ----- RESID 212 (G): 0.624 ----- -1.758 1.797 ----- ----- RESID 213 (R): -3.901 -1.301 0.929 0.426 -0.886 ----- RESID 214 (W): -2.838 -0.561 0.337 2.764 0.127 ----- RESID 215 (L): -3.164 0.126 -0.026 0.436 0.569 ----- RESID 216 (Y): 0.071 -0.274 -1.282 0.326 2.790 ----- RESID 217 (A): -1.642 -0.018 -0.025 0.877 2.650 ----- RESID 218 (L): -2.624 0.023 0.670 0.965 -0.758 ----- RESID 219 (L): -2.271 0.124 1.076 0.073 -0.171 ----- RESID 220 (A): 0.616 -0.487 -0.432 0.523 -0.317 ----- RESID 221 (C): -3.280 -0.148 0.737 2.160 0.551 ----- RESID 222 (L): 1.419 -0.036 0.090 0.893 1.151 ----- RESID 223 (E): 3.409 -0.147 -1.676 1.215 0.015 ----- RESID 224 (K): -1.035 0.280 -0.588 -3.668 2.448 ----- RESID 225 (P): ----- 0.073 -0.806 -1.156 2.098 ----- RESID 226 (L): -1.016 -0.347 1.701 1.151 -0.362 ----- RESID 227 (L): 0.670 0.018 -0.541 0.388 -1.324 ----- RESID 228 (P): ----- 0.143 0.943 0.611 0.276 ----- RESID 229 (E): -0.531 0.001 -0.088 0.151 -0.039 ----- RESID 230 (A): -1.570 -0.001 -1.058 -0.346 0.993 ----- RESID 231 (H): 0.229 -0.131 -0.910 0.285 0.341 ----- RESID 232 (S): -3.587 -0.195 0.707 0.155 -0.340 ----- RESID 233 (L): 0.984 0.104 1.571 0.107 0.700 ----- RESID 234 (I): -1.566 0.579 0.203 1.503 -0.186 ----- RESID 235 (R): 3.537 -0.111 -0.301 1.685 ----- ----- RESID 236 (Q): 0.773 -0.040 0.078 0.541 0.064 ----- RESID 237 (L): 4.909 0.161 0.294 0.720 1.536 ----- RESID 238 (A): 0.423 0.018 0.114 0.925 0.034 ----- RESID 239 (R): 2.073 -0.015 0.462 1.152 -0.292 ----- RESID 240 (R): 2.524 ----- 0.409 -0.192 ----- ----- RESID 241 (C): -1.985 0.040 -0.063 2.607 1.091 ----- RESID 242 (S): 0.003 -0.140 ----- 0.107 -0.100 ----- RESID 243 (E): 1.045 -0.094 0.603 0.471 0.583 ----- RESID 244 (V): 0.131 0.021 0.604 -0.762 0.709 ----- RESID 245 (R): 1.801 -0.328 -0.946 1.316 1.684 ----- RESID 246 (L): -1.096 0.107 0.069 0.094 0.582 ----- RESID 247 (L): 0.931 0.134 0.252 -0.247 -0.029 ----- RESID 248 (V): -1.723 0.141 0.187 -0.868 -0.232 ----- RESID 249 (D): 0.457 -0.038 0.430 0.033 0.503 ----- RESID 250 (S): 0.249 -0.070 -0.171 0.429 -0.788 ----- RESID 251 (K): -1.628 -0.039 -0.797 -0.877 -0.562 ----- RESID 252 (D): -0.882 0.107 -1.470 -0.254 0.282 ----- RESID 253 (D): 3.143 0.231 ----- -1.215 2.748 ----- RESID 254 (E): 11.109 ----- ----- 1.729 0.073 ----- RESID 255 (R): 0.556 -0.348 0.074 0.874 ----- ----- RESID 256 (V): -5.713 -0.457 ----- 1.512 0.202 ----- RESID 257 (P): ----- -0.529 -0.616 -0.340 0.880 ----- RESID 258 (A): -2.752 -0.192 -1.072 0.119 2.726 ----- RESID 259 (L): -1.164 -0.047 -0.155 0.080 -0.483 ----- RESID 260 (N): -1.671 -0.181 0.977 -0.286 -1.340 ----- RESID 261 (L): 2.657 0.037 -2.671 -2.786 -0.858 ----- RESID 262 (L): -0.367 -0.157 0.169 1.166 1.089 ----- RESID 263 (I): -0.766 -0.283 0.496 4.014 3.009 ----- RESID 264 (C): 2.343 0.201 -1.256 -1.157 -0.706 ----- RESID 265 (L): -2.718 0.080 1.507 0.298 -1.007 ----- RESID 266 (V): -0.187 0.182 ----- 1.170 1.168 ----- RESID 267 (S): -2.538 -0.173 -0.522 -0.749 0.752 ----- RESID 268 (R): -3.392 0.359 -0.723 -1.882 0.421 ----- RESID 269 (Y): -2.200 0.181 -0.816 0.504 0.407 ----- RESID 270 (F): -1.399 -0.048 0.248 -1.448 -1.653 ----- RESID 271 (D): -3.278 0.011 -0.606 0.670 -0.121 ----- RESID 272 (Q): -1.696 0.498 -0.136 -4.823 -1.817 ----- RESID 273 (R): -3.235 -0.374 -0.622 1.300 0.431 ----- RESID 274 (D): -3.418 -0.067 0.276 -1.473 -1.734 ----- RESID 275 (L): 0.706 -0.081 -1.231 0.160 -1.594 ----- RESID 276 (A): -1.938 0.278 0.698 -2.860 0.583 ----- RESID 277 (D): 7.512 0.116 0.675 0.114 0.666 ----- RESID 278 (E): 4.412 0.218 -1.474 -0.845 0.306 ----- RESID 279 (P): ----- 0.047 -0.130 -0.681 -0.260 ----- RESID 280 (S): 5.909 -0.118 1.771 0.055 -0.656 ----- RESID 281 (L): 5.744 0.233 0.627 -1.308 1.705 ----- RESID 282 (E): 5.030 0.169 -1.277 -0.809 1.211 ----- DATA CS_STAT_INFO N RMS: 2.944 ppm Count: 173 Average Difference: -0.315 +/- 2.936 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 181 Average Difference: 0.034 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 1.017 ppm Count: 177 Average Difference: -0.012 +/- 1.020 ppm DATA CS_STAT_INFO CA RMS: 1.383 ppm Count: 184 Average Difference: 0.003 +/- 1.387 ppm DATA CS_STAT_INFO CB RMS: 1.375 ppm Count: 174 Average Difference: -0.106 +/- 1.374 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 96 (Y): HA 4.500 4.500 4.360 0.140 RESID 96 (Y): C 175.185 175.185 175.270 -0.085 RESID 96 (Y): CA 57.577 57.577 59.174 -1.597 RESID 96 (Y): CB 38.975 38.975 39.023 -0.048 RESID 97 (S): N 117.165 117.165 119.967 -2.802 RESID 97 (S): HA 4.445 4.445 4.306 0.139 RESID 97 (S): C 172.747 172.747 173.056 -0.309 RESID 97 (S): CA 56.428 56.428 58.477 -2.050 RESID 97 (S): CB 63.554 63.554 62.701 0.853 RESID 98 (P): HA 4.608 4.608 4.485 0.123 RESID 98 (P): C 177.281 177.281 177.757 -0.476 RESID 98 (P): CA 62.243 62.243 63.692 -1.449 RESID 98 (P): CB 32.637 32.637 31.244 1.393 RESID 99 (T): N 113.440 113.440 114.802 -1.362 RESID 99 (T): HA 4.243 4.243 3.904 0.339 RESID 99 (T): C 175.850 175.850 175.896 -0.046 RESID 99 (T): CA 61.853 61.853 63.842 -1.989 RESID 99 (T): CB 70.651 70.651 68.039 2.612 RESID 100 (L): N 122.812 122.812 121.885 0.927 RESID 100 (L): HA 4.096 4.096 4.465 -0.369 RESID 100 (L): C 179.152 179.152 179.194 -0.042 RESID 100 (L): CA 58.127 58.127 57.088 1.039 RESID 100 (L): CB 41.270 41.270 41.396 -0.126 RESID 101 (Q): N 117.908 117.908 117.029 0.879 RESID 101 (Q): HA 4.126 4.126 4.085 0.041 RESID 101 (Q): C 178.219 178.219 178.781 -0.562 RESID 101 (Q): CA 59.803 59.803 58.613 1.190 RESID 101 (Q): CB 28.137 28.137 27.856 0.281 RESID 102 (W): N 121.784 121.784 120.313 1.471 RESID 102 (W): HA 4.155 4.155 4.380 -0.225 RESID 102 (W): C 178.685 178.685 178.417 0.268 RESID 102 (W): CA 62.579 62.579 61.482 1.097 RESID 102 (W): CB 29.029 29.029 28.998 0.031 RESID 103 (Q): N 117.024 117.024 117.092 -0.068 RESID 103 (Q): HA 3.980 3.980 3.974 0.006 RESID 103 (Q): C 178.050 178.050 178.698 -0.648 RESID 103 (Q): CA 60.048 60.048 59.117 0.931 RESID 103 (Q): CB 27.808 27.808 28.508 -0.700 RESID 104 (Q): N 117.440 117.440 119.986 -2.546 RESID 104 (Q): HA 3.918 3.918 3.982 -0.064 RESID 104 (Q): C 179.675 179.675 178.354 1.321 RESID 104 (Q): CA 59.003 59.003 58.926 0.077 RESID 104 (Q): CB 28.017 28.017 28.432 -0.415 RESID 105 (Q): N 120.643 120.643 117.314 3.329 RESID 105 (Q): HA 4.048 4.048 3.880 0.168 RESID 105 (Q): C 178.973 178.973 178.654 0.319 RESID 105 (Q): CA 58.756 58.756 58.848 -0.092 RESID 105 (Q): CB 27.881 27.881 27.873 0.008 RESID 106 (Q): N 117.528 117.528 118.142 -0.614 RESID 106 (Q): HA 3.899 3.899 4.112 -0.213 RESID 106 (Q): C 180.383 180.383 178.447 1.936 RESID 106 (Q): CA 57.248 57.248 58.050 -0.801 RESID 106 (Q): CB 25.974 25.974 28.170 -2.196 RESID 107 (V): N 122.091 122.091 120.480 1.611 RESID 107 (V): HA 3.510 3.510 3.749 -0.239 RESID 107 (V): C 177.335 177.335 178.053 -0.718 RESID 107 (V): CA 67.461 67.461 65.642 1.819 RESID 107 (V): CB 31.668 31.668 31.250 0.417 RESID 108 (A): N 123.158 123.158 121.041 2.117 RESID 108 (A): HA 4.214 4.214 3.931 0.283 RESID 108 (A): C 181.095 181.095 179.722 1.373 RESID 108 (A): CA 55.399 55.399 55.527 -0.128 RESID 108 (A): CB 17.894 17.894 18.184 -0.290 RESID 109 (Q): N 117.356 117.356 117.975 -0.619 RESID 109 (Q): HA 4.130 4.130 4.096 0.034 RESID 109 (Q): C 178.527 178.527 177.903 0.624 RESID 109 (Q): CA 58.554 58.554 58.583 -0.028 RESID 109 (Q): CB 28.292 28.292 28.458 -0.166 RESID 110 (F): N 121.228 121.228 120.094 1.134 RESID 110 (F): HA 4.414 4.414 4.074 0.340 RESID 110 (F): C 177.032 177.032 177.425 -0.393 RESID 110 (F): CA 60.296 60.296 61.068 -0.772 RESID 110 (F): CB 39.876 39.876 38.683 1.193 RESID 111 (S): N 113.322 113.322 114.218 -0.896 RESID 111 (S): HA 3.831 3.831 4.390 -0.559 RESID 111 (S): C 177.382 177.382 176.887 0.495 RESID 111 (S): CA 62.141 62.141 61.779 0.362 RESID 111 (S): CB 62.815 62.815 62.893 -0.078 RESID 112 (T): N 118.330 118.330 119.636 -1.306 RESID 112 (T): HA 3.919 3.919 4.250 -0.331 RESID 112 (T): C 176.028 176.028 176.717 -0.689 RESID 112 (T): CA 66.668 66.668 66.351 0.317 RESID 112 (T): CB 68.590 68.590 68.703 -0.113 RESID 113 (V): N 124.537 124.537 121.305 3.232 RESID 113 (V): HA 3.634 3.634 3.805 -0.171 RESID 113 (V): C 178.449 178.449 177.966 0.483 RESID 113 (V): CA 67.193 67.193 66.251 0.942 RESID 113 (V): CB 31.856 31.856 30.785 1.071 RESID 114 (R): N 118.481 118.481 117.321 1.160 RESID 114 (R): HA 3.533 3.533 3.928 -0.395 RESID 114 (R): C 179.350 179.350 179.041 0.309 RESID 114 (R): CA 60.002 60.002 59.216 0.786 RESID 114 (R): CB 30.391 30.391 29.719 0.672 RESID 115 (Q): N 119.179 119.179 118.113 1.066 RESID 115 (Q): HA 4.089 4.089 4.076 0.013 RESID 115 (Q): C 178.700 178.700 178.183 0.517 RESID 115 (Q): CA 58.828 58.828 58.523 0.305 RESID 115 (Q): CB 28.230 28.230 28.320 -0.090 RESID 116 (N): N 120.054 120.054 118.967 1.087 RESID 116 (N): HA 4.334 4.334 4.311 0.023 RESID 116 (N): C 178.100 178.100 177.725 0.375 RESID 116 (N): CA 56.052 56.052 56.469 -0.418 RESID 116 (N): CB 37.526 37.526 38.236 -0.710 RESID 117 (V): N 122.251 122.251 118.072 4.179 RESID 117 (V): HA 3.699 3.699 3.807 -0.108 RESID 117 (V): C 178.103 178.103 177.042 1.061 RESID 117 (V): CA 66.907 66.907 66.357 0.550 RESID 117 (V): CB 31.575 31.575 31.204 0.371 RESID 118 (N): N 116.050 116.050 118.138 -2.088 RESID 118 (N): HA 4.434 4.434 4.535 -0.101 RESID 118 (N): C 178.086 178.086 177.074 1.012 RESID 118 (N): CA 56.501 56.501 56.211 0.290 RESID 118 (N): CB 38.954 38.954 38.647 0.307 RESID 119 (K): N 119.425 119.425 119.459 -0.034 RESID 119 (K): HA 4.043 4.043 3.972 0.071 RESID 119 (K): C 178.586 178.586 179.247 -0.661 RESID 119 (K): CA 59.138 59.138 59.155 -0.017 RESID 119 (K): CB 32.884 32.884 31.983 0.900 RESID 120 (H): N 114.200 114.200 117.430 -3.230 RESID 120 (H): HA 5.122 5.122 4.926 0.196 RESID 120 (H): C 175.955 175.955 177.244 -1.289 RESID 120 (H): CA 56.461 56.461 57.255 -0.794 RESID 120 (H): CB 31.124 31.124 29.875 1.249 RESID 121 (R): N 122.648 122.648 121.694 0.954 RESID 121 (R): HA 4.262 4.262 4.073 0.189 RESID 121 (R): C 177.934 177.934 178.377 -0.443 RESID 121 (R): CA 61.263 61.263 60.355 0.908 RESID 121 (R): CB 30.398 30.398 30.019 0.379 RESID 122 (S): N 112.283 112.283 113.037 -0.754 RESID 122 (S): HA 4.101 4.101 4.267 -0.166 RESID 122 (S): C 176.528 176.528 176.422 0.106 RESID 122 (S): CA 61.974 61.974 60.971 1.003 RESID 122 (S): CB 62.389 62.389 62.848 -0.459 RESID 123 (H): N 121.322 121.322 120.640 0.682 RESID 123 (H): HA 4.086 4.086 4.311 -0.225 RESID 123 (H): C 177.890 177.890 177.752 0.138 RESID 123 (H): CA 59.262 59.262 58.890 0.372 RESID 123 (H): CB 29.235 29.235 29.548 -0.313 RESID 124 (W): N 120.217 120.217 120.371 -0.154 RESID 124 (W): HA 4.188 4.188 3.851 0.337 RESID 124 (W): C 178.275 178.275 178.326 -0.051 RESID 124 (W): CA 60.368 60.368 59.578 0.790 RESID 124 (W): CB 29.688 29.688 28.925 0.763 RESID 125 (K): N 117.737 117.737 117.484 0.253 RESID 125 (K): HA 4.085 4.085 4.064 0.021 RESID 125 (K): C 176.317 176.317 177.126 -0.809 RESID 125 (K): CA 58.549 58.549 58.528 0.021 RESID 125 (K): CB 32.244 32.244 31.798 0.446 RESID 126 (S): N 111.437 111.437 114.035 -2.598 RESID 126 (S): HA 4.404 4.404 4.603 -0.199 RESID 126 (S): C 174.663 174.663 174.283 0.380 RESID 126 (S): CA 58.816 58.816 58.705 0.111 RESID 126 (S): CB 64.064 64.064 63.027 1.037 RESID 127 (Q): N 121.065 121.065 119.765 1.300 RESID 127 (Q): HA 4.143 4.143 4.788 -0.645 RESID 127 (Q): C 175.675 175.675 174.522 1.153 RESID 127 (Q): CA 54.598 54.598 54.507 0.091 RESID 127 (Q): CB 29.016 29.016 31.593 -2.577 RESID 128 (Q): N 122.790 122.790 118.251 4.539 RESID 128 (Q): HA 4.168 4.168 4.675 -0.507 RESID 128 (Q): C 176.252 176.252 176.301 -0.049 RESID 128 (Q): CA 56.279 56.279 54.248 2.031 RESID 128 (Q): CB 29.123 29.123 31.590 -2.467 RESID 129 (L): N 125.901 125.901 119.666 6.235 RESID 129 (L): HA 4.393 4.393 3.733 0.660 RESID 129 (L): C 177.327 177.327 178.818 -1.491 RESID 129 (L): CA 54.367 54.367 58.191 -3.824 RESID 129 (L): CB 43.272 43.272 40.544 2.728 RESID 130 (D): N 123.337 123.337 118.924 4.413 RESID 130 (D): HA 4.527 4.527 4.250 0.277 RESID 130 (D): C 177.425 177.425 177.496 -0.071 RESID 130 (D): CA 55.088 55.088 56.570 -1.482 RESID 130 (D): CB 41.968 41.968 40.648 1.320 RESID 131 (S): N 117.891 117.891 112.332 5.559 RESID 131 (S): HA 4.202 4.202 3.971 0.231 RESID 131 (S): C 174.632 174.632 174.862 -0.230 RESID 131 (S): CA 60.465 60.465 61.625 -1.160 RESID 131 (S): CB 63.170 63.170 63.457 -0.287 RESID 132 (N): N 118.046 118.046 113.418 4.628 RESID 132 (N): HA 4.672 4.672 4.983 -0.311 RESID 132 (N): C 174.753 174.753 175.864 -1.111 RESID 132 (N): CA 53.673 53.673 52.150 1.523 RESID 132 (N): CB 38.334 38.334 41.002 -2.668 RESID 133 (V): N 121.404 121.404 120.851 0.553 RESID 133 (V): HA 3.787 3.787 3.373 0.414 RESID 133 (V): C 174.893 174.893 174.114 0.779 RESID 133 (V): CA 62.549 62.549 63.442 -0.893 RESID 133 (V): CB 31.879 31.879 30.754 1.125 RESID 134 (T): N 123.751 123.751 119.075 4.676 RESID 134 (T): HA 4.231 4.231 4.376 -0.145 RESID 134 (T): C 173.798 173.798 173.276 0.522 RESID 134 (T): CA 60.795 60.795 61.790 -0.995 RESID 134 (T): CB 69.548 69.548 69.123 0.425 RESID 135 (M): N 126.730 126.730 123.878 2.852 RESID 135 (M): HA 3.330 3.330 4.248 -0.918 RESID 135 (M): C 172.995 172.995 172.727 0.268 RESID 135 (M): CA 53.714 53.714 51.609 2.105 RESID 135 (M): CB 32.175 32.175 34.696 -2.521 RESID 136 (P): HA 4.071 4.071 3.798 0.273 RESID 136 (P): C 175.496 175.496 175.399 0.097 RESID 136 (P): CA 61.536 61.536 63.064 -1.528 RESID 136 (P): CB 30.477 30.477 31.023 -0.546 RESID 137 (K): N 120.647 120.647 123.483 -2.836 RESID 137 (K): HA 4.252 4.252 3.725 0.527 RESID 137 (K): C 179.964 179.964 178.049 1.915 RESID 137 (K): CA 56.651 56.651 56.607 0.044 RESID 137 (K): CB 32.293 32.293 32.714 -0.421 RESID 138 (S): N 118.929 118.929 115.616 3.313 RESID 138 (S): HA 4.170 4.170 4.472 -0.302 RESID 138 (S): C 175.171 175.171 175.904 -0.733 RESID 138 (S): CA 63.324 63.324 61.301 2.022 RESID 138 (S): CB 62.860 62.860 62.852 0.008 RESID 139 (E): N 117.137 117.137 119.018 -1.881 RESID 139 (E): HA 4.372 4.372 4.196 0.176 RESID 139 (E): C 175.738 175.738 176.304 -0.566 RESID 139 (E): CA 57.543 57.543 57.312 0.231 RESID 139 (E): CB 28.801 28.801 29.417 -0.616 RESID 140 (D): N 121.275 121.275 119.435 1.840 RESID 140 (D): HA 4.626 4.626 4.824 -0.198 RESID 140 (D): C 173.775 173.775 175.447 -1.672 RESID 140 (D): CA 52.445 52.445 53.055 -0.610 RESID 140 (D): CB 39.864 39.864 40.657 -0.793 RESID 141 (E): N 127.790 127.790 122.835 4.955 RESID 141 (E): HA 2.317 2.317 4.046 -1.729 RESID 141 (E): C 177.695 177.695 177.681 0.014 RESID 141 (E): CA 59.241 59.241 60.440 -1.199 RESID 141 (E): CB 29.779 29.779 29.866 -0.087 RESID 142 (E): N 116.405 116.405 118.598 -2.193 RESID 142 (E): HA 3.921 3.921 3.930 -0.009 RESID 142 (E): C 179.454 179.454 179.293 0.161 RESID 142 (E): CA 58.891 58.891 59.072 -0.180 RESID 142 (E): CB 29.018 29.018 28.698 0.320 RESID 143 (G): N 108.715 108.715 107.468 1.247 RESID 143 (G): C 177.624 177.624 176.052 1.572 RESID 143 (G): CA 47.291 47.291 46.468 0.823 RESID 144 (W): N 123.257 123.257 124.044 -0.787 RESID 144 (W): HA 4.178 4.178 4.434 -0.256 RESID 144 (W): C 178.411 178.411 178.069 0.342 RESID 144 (W): CA 61.970 61.970 58.848 3.122 RESID 144 (W): CB 30.110 30.110 29.472 0.638 RESID 145 (K): N 119.430 119.430 119.166 0.264 RESID 145 (K): HA 3.467 3.467 3.916 -0.449 RESID 145 (K): C 177.648 177.648 178.937 -1.289 RESID 145 (K): CA 61.396 61.396 59.795 1.601 RESID 145 (K): CB 32.320 32.320 32.221 0.099 RESID 146 (K): N 116.685 116.685 118.069 -1.384 RESID 146 (K): HA 3.753 3.753 4.040 -0.287 RESID 146 (K): C 179.491 179.491 178.662 0.829 RESID 146 (K): CA 59.467 59.467 59.091 0.376 RESID 146 (K): CB 32.554 32.554 32.216 0.338 RESID 147 (F): N 122.791 122.791 119.697 3.094 RESID 147 (F): HA 4.148 4.148 4.252 -0.104 RESID 147 (F): C 175.416 175.416 177.461 -2.045 RESID 147 (F): CA 61.782 61.782 61.197 0.585 RESID 147 (F): CB 40.396 40.396 39.536 0.860 RESID 148 (C): N 113.276 113.276 117.147 -3.871 RESID 148 (C): HA 4.021 4.021 4.361 -0.340 RESID 148 (C): C 175.146 175.146 175.716 -0.570 RESID 148 (C): CA 62.265 62.265 61.161 1.104 RESID 148 (C): CB 27.880 27.880 29.210 -1.330 RESID 149 (L): N 112.756 112.756 120.538 -7.782 RESID 149 (L): HA 4.218 4.218 4.374 -0.156 RESID 149 (L): C 177.534 177.534 176.446 1.088 RESID 149 (L): CA 54.252 54.252 53.901 0.350 RESID 149 (L): CB 41.974 41.974 41.002 0.972 RESID 150 (G): N 107.092 107.092 107.804 -0.712 RESID 150 (G): C 173.375 173.375 175.414 -2.039 RESID 150 (G): CA 44.666 44.666 44.617 0.049 RESID 151 (E): N 118.364 118.364 123.404 -5.040 RESID 152 (K): HA 4.106 4.106 3.993 0.113 RESID 152 (K): C 178.231 178.231 177.634 0.597 RESID 152 (K): CA 58.885 58.885 59.192 -0.307 RESID 152 (K): CB 32.213 32.213 32.348 -0.135 RESID 153 (L): N 119.657 119.657 117.689 1.968 RESID 153 (L): HA 4.385 4.385 4.016 0.369 RESID 153 (L): C 178.463 178.463 178.420 0.043 RESID 153 (L): CA 56.188 56.188 57.736 -1.548 RESID 153 (L): CB 42.157 42.157 41.491 0.666 RESID 154 (C): N 116.158 116.158 115.101 1.057 RESID 154 (C): HA 4.548 4.548 4.228 0.320 RESID 154 (C): C 174.526 174.526 176.364 -1.838 RESID 154 (C): CA 60.472 60.472 58.920 1.552 RESID 154 (C): CB 27.945 27.945 26.847 1.098 RESID 155 (A): N 124.147 124.147 121.186 2.961 RESID 155 (A): HA 4.380 4.380 4.079 0.301 RESID 155 (A): C 177.391 177.391 176.985 0.406 RESID 155 (A): CA 52.727 52.727 54.034 -1.307 RESID 155 (A): CB 19.354 19.354 18.730 0.624 RESID 156 (D): N 119.603 119.603 114.797 4.806 RESID 156 (D): HA 4.608 4.608 4.589 0.019 RESID 156 (D): C 176.796 176.796 177.201 -0.405 RESID 156 (D): CA 54.630 54.630 54.252 0.378 RESID 156 (D): CB 41.169 41.169 42.301 -1.132 RESID 157 (G): N 109.205 109.205 111.564 -2.359 RESID 157 (G): C 173.865 173.865 173.465 0.400 RESID 157 (G): CA 45.414 45.414 45.557 -0.143 RESID 158 (A): N 123.588 123.588 123.759 -0.171 RESID 158 (A): HA 4.371 4.371 4.494 -0.123 RESID 158 (A): C 177.642 177.642 177.198 0.444 RESID 158 (A): CA 52.464 52.464 52.307 0.157 RESID 158 (A): CB 19.364 19.364 19.637 -0.273 RESID 159 (V): N 118.925 118.925 121.380 -2.455 RESID 159 (V): HA 4.172 4.172 3.663 0.509 RESID 159 (V): C 176.331 176.331 176.746 -0.415 RESID 159 (V): CA 62.091 62.091 64.724 -2.633 RESID 159 (V): CB 32.935 32.935 32.101 0.834 RESID 160 (G): N 112.655 112.655 104.446 8.209 RESID 160 (G): C 171.620 171.620 173.206 -1.586 RESID 160 (G): CA 44.473 44.473 45.349 -0.876 RESID 161 (P): HA 4.422 4.422 4.440 -0.018 RESID 161 (P): C 176.808 176.808 176.295 0.513 RESID 161 (P): CA 63.101 63.101 63.841 -0.740 RESID 161 (P): CB 32.203 32.203 32.060 0.143 RESID 162 (A): N 124.348 124.348 116.732 7.616 RESID 162 (A): HA 4.380 4.380 4.500 -0.120 RESID 162 (A): C 178.026 178.026 176.183 1.843 RESID 162 (A): CA 52.450 52.450 52.173 0.277 RESID 162 (A): CB 19.240 19.240 20.360 -1.120 RESID 163 (T): N 113.128 113.128 114.598 -1.470 RESID 163 (T): HA 4.328 4.328 4.392 -0.064 RESID 163 (T): C 174.355 174.355 175.091 -0.736 RESID 163 (T): CA 61.670 61.670 62.506 -0.836 RESID 163 (T): CB 69.971 69.971 69.702 0.269 RESID 164 (N): N 120.319 120.319 122.724 -2.405 RESID 164 (N): HA 4.697 4.697 4.676 0.021 RESID 164 (N): C 174.988 174.988 174.365 0.623 RESID 164 (N): CA 53.427 53.427 53.238 0.189 RESID 164 (N): CB 38.927 38.927 37.906 1.021 RESID 165 (E): N 120.868 120.868 121.339 -0.471 RESID 165 (E): HA 4.289 4.289 4.338 -0.049 RESID 165 (E): C 176.177 176.177 175.645 0.532 RESID 165 (E): CA 56.577 56.577 56.192 0.385 RESID 165 (E): CB 30.417 30.417 28.587 1.830 RESID 166 (S): N 117.833 117.833 120.021 -2.188 RESID 166 (S): HA 4.740 4.740 4.923 -0.183 RESID 166 (S): C 172.694 172.694 173.133 -0.439 RESID 166 (S): CA 56.198 56.198 55.036 1.162 RESID 166 (S): CB 63.407 63.407 63.405 0.002 RESID 167 (P): HA 4.429 4.429 4.282 0.147 RESID 167 (P): C 177.265 177.265 176.939 0.326 RESID 167 (P): CA 63.422 63.422 64.042 -0.620 RESID 167 (P): CB 32.082 32.082 32.018 0.064 RESID 168 (G): N 108.837 108.837 102.743 6.094 RESID 168 (G): C 173.590 173.590 173.886 -0.296 RESID 168 (G): CA 45.059 45.059 44.817 0.242 RESID 169 (I): N 119.691 119.691 121.878 -2.187 RESID 169 (I): HA 4.001 4.001 3.932 0.069 RESID 169 (I): C 175.275 175.275 175.167 0.108 RESID 169 (I): CA 60.878 60.878 61.635 -0.757 RESID 169 (I): CB 38.625 38.625 38.494 0.131 RESID 170 (D): N 124.583 124.583 126.268 -1.685 RESID 170 (D): HA 4.552 4.552 4.910 -0.358 RESID 170 (D): C 176.515 176.515 176.806 -0.291 RESID 170 (D): CA 53.250 53.250 53.471 -0.221 RESID 170 (D): CB 40.985 40.985 41.791 -0.806 RESID 171 (Y): N 122.414 122.414 124.946 -2.532 RESID 171 (Y): HA 4.135 4.135 4.091 0.044 RESID 171 (Y): C 177.214 177.214 177.843 -0.629 RESID 171 (Y): CA 58.577 58.577 61.028 -2.451 RESID 171 (Y): CB 36.911 36.911 37.806 -0.895 RESID 172 (V): N 120.335 120.335 118.570 1.765 RESID 172 (V): HA 3.829 3.829 3.857 -0.028 RESID 172 (V): CA 64.861 64.861 64.852 0.009 RESID 172 (V): CB 31.768 31.768 31.693 0.075 RESID 173 (Q): N 118.304 118.304 117.271 1.033 RESID 173 (Q): HA 4.200 4.200 4.317 -0.117 RESID 173 (Q): CA 57.939 57.939 56.835 1.104 RESID 173 (Q): CB 29.689 29.689 28.408 1.281 RESID 174 (I): N 114.015 114.015 118.457 -4.442 RESID 174 (I): HA 4.394 4.394 4.225 0.169 RESID 174 (I): C 175.688 175.688 176.200 -0.512 RESID 174 (I): CA 61.928 61.928 61.493 0.435 RESID 174 (I): CB 39.316 39.316 39.415 -0.099 RESID 175 (G): N 112.321 112.321 106.532 5.789 RESID 175 (G): C 172.615 172.615 171.604 1.011 RESID 175 (G): CA 44.282 44.282 45.066 -0.784 RESID 176 (F): N 122.188 122.188 120.093 2.095 RESID 176 (F): HA 4.188 4.188 4.964 -0.776 RESID 176 (F): C 176.978 176.978 174.329 2.649 RESID 176 (F): CB 38.848 38.848 39.465 -0.617 RESID 178 (P): C 174.133 174.133 175.714 -1.581 RESID 178 (P): CA 61.575 61.575 63.422 -1.847 RESID 178 (P): CB 25.894 25.894 31.973 -6.079 RESID 179 (L): N 123.609 123.609 115.956 7.653 RESID 179 (L): HA 3.950 3.950 4.749 -0.799 RESID 179 (L): C 178.367 178.367 176.507 1.860 RESID 179 (L): CA 54.063 54.063 53.999 0.064 RESID 179 (L): CB 40.990 40.990 42.808 -1.818 RESID 180 (L): N 128.572 128.572 120.008 8.564 RESID 180 (L): HA 3.828 3.828 3.995 -0.167 RESID 180 (L): CA 58.807 58.807 58.401 0.406 RESID 180 (L): CB 40.276 40.276 41.208 -0.932 RESID 181 (S): C 174.642 174.642 176.271 -1.629 RESID 181 (S): CA 60.987 60.987 60.201 0.786 RESID 181 (S): CB 61.741 61.741 61.759 -0.018 RESID 182 (I): N 119.605 119.605 123.109 -3.504 RESID 182 (I): HA 4.149 4.149 3.876 0.273 RESID 182 (I): C 177.877 177.877 178.171 -0.294 RESID 182 (I): CA 64.361 64.361 64.005 0.356 RESID 182 (I): CB 39.646 39.646 37.640 2.006 RESID 183 (V): N 110.797 110.797 120.139 -9.342 RESID 183 (V): HA 4.243 4.243 3.580 0.663 RESID 183 (V): C 179.893 179.893 178.682 1.211 RESID 183 (V): CA 65.075 65.075 65.554 -0.479 RESID 183 (V): CB 30.986 30.986 30.154 0.833 RESID 184 (S): N 115.563 115.563 115.026 0.537 RESID 184 (S): HA 4.174 4.174 4.178 -0.004 RESID 184 (S): C 173.984 173.984 175.103 -1.119 RESID 184 (S): CA 62.253 62.253 60.874 1.379 RESID 184 (S): CB 63.338 63.338 62.870 0.468 RESID 185 (R): N 116.202 116.202 117.990 -1.788 RESID 185 (R): HA 4.243 4.243 4.326 -0.083 RESID 185 (R): C 176.021 176.021 176.853 -0.832 RESID 185 (R): CA 56.203 56.203 56.411 -0.208 RESID 185 (R): CB 31.515 31.515 30.480 1.035 RESID 186 (M): N 119.479 119.479 120.667 -1.188 RESID 186 (M): HA 4.416 4.416 4.264 0.152 RESID 186 (M): C 175.734 175.734 176.214 -0.480 RESID 186 (M): CA 55.830 55.830 54.393 1.437 RESID 186 (M): CB 34.738 34.738 31.429 3.309 RESID 187 (N): N 123.186 123.186 122.888 0.298 RESID 187 (N): HA 4.750 4.750 4.645 0.105 RESID 187 (N): C 175.022 175.022 176.696 -1.674 RESID 187 (N): CA 51.625 51.625 53.228 -1.603 RESID 187 (N): CB 37.533 37.533 40.671 -3.138 RESID 188 (Q): N 117.929 117.929 121.897 -3.968 RESID 188 (Q): HA 3.893 3.893 4.045 -0.152 RESID 188 (Q): C 178.714 178.714 177.567 1.147 RESID 188 (Q): CA 59.063 59.063 58.790 0.273 RESID 188 (Q): CB 28.347 28.347 28.769 -0.422 RESID 189 (A): N 123.962 123.962 121.773 2.189 RESID 189 (A): HA 4.044 4.044 4.237 -0.193 RESID 189 (A): C 180.198 180.198 179.477 0.721 RESID 189 (A): CA 55.111 55.111 55.034 0.077 RESID 189 (A): CB 17.659 17.659 17.649 0.010 RESID 190 (T): N 117.279 117.279 115.634 1.645 RESID 190 (T): HA 3.710 3.710 3.959 -0.249 RESID 190 (T): C 174.750 174.750 176.655 -1.905 RESID 190 (T): CA 67.393 67.393 66.157 1.236 RESID 190 (T): CB 68.105 68.105 68.438 -0.333 RESID 191 (V): N 122.239 122.239 121.174 1.065 RESID 191 (V): HA 3.186 3.186 3.537 -0.351 RESID 191 (V): C 176.882 176.882 177.495 -0.613 RESID 191 (V): CA 67.527 67.527 65.898 1.629 RESID 191 (V): CB 32.123 32.123 31.587 0.536 RESID 192 (T): N 111.894 111.894 115.350 -3.456 RESID 192 (T): HA 3.459 3.459 3.945 -0.486 RESID 192 (T): C 175.666 175.666 176.252 -0.586 RESID 192 (T): CA 67.533 67.533 67.313 0.220 RESID 192 (T): CB 68.248 68.248 68.740 -0.492 RESID 193 (S): N 118.686 118.686 117.728 0.958 RESID 193 (S): HA 3.713 3.713 4.204 -0.491 RESID 193 (S): C 173.226 173.226 176.386 -3.160 RESID 193 (S): CA 62.746 62.746 61.214 1.532 RESID 193 (S): CB 68.162 68.162 63.049 5.113 RESID 194 (V): N 120.000 120.000 122.708 -2.708 RESID 194 (V): HA 2.900 2.900 3.862 -0.962 RESID 194 (V): C 177.845 177.845 177.463 0.382 RESID 194 (V): CA 66.958 66.958 65.674 1.284 RESID 194 (V): CB 30.114 30.114 31.488 -1.375 RESID 195 (L): N 120.329 120.329 120.350 -0.021 RESID 195 (L): HA 3.821 3.821 4.006 -0.185 RESID 195 (L): C 178.974 178.974 178.225 0.749 RESID 195 (L): CA 58.551 58.551 57.580 0.971 RESID 195 (L): CB 41.636 41.636 41.845 -0.209 RESID 196 (E): N 122.806 122.806 119.455 3.351 RESID 196 (E): HA 4.399 4.399 3.943 0.456 RESID 196 (E): C 178.134 178.134 178.618 -0.484 RESID 196 (E): CA 59.992 59.992 59.512 0.480 RESID 196 (E): CB 28.155 28.155 29.585 -1.430 RESID 197 (Y): N 120.410 120.410 120.531 -0.121 RESID 197 (Y): HA 4.657 4.657 4.245 0.412 RESID 197 (Y): C 179.872 179.872 177.565 2.307 RESID 197 (Y): CA 57.821 57.821 60.345 -2.524 RESID 197 (Y): CB 36.786 36.786 38.283 -1.497 RESID 198 (L): N 117.434 117.434 118.932 -1.498 RESID 198 (L): HA 4.226 4.226 3.440 0.786 RESID 198 (L): C 179.537 179.537 178.865 0.672 RESID 198 (L): CA 57.633 57.633 57.914 -0.281 RESID 198 (L): CB 40.866 40.866 41.353 -0.487 RESID 199 (S): N 117.148 117.148 114.263 2.885 RESID 199 (S): HA 4.345 4.345 4.071 0.274 RESID 199 (S): C 177.663 177.663 176.446 1.217 RESID 199 (S): CA 62.939 62.939 61.853 1.086 RESID 199 (S): CB 62.782 62.782 62.958 -0.176 RESID 200 (N): N 122.493 122.493 118.425 4.068 RESID 200 (N): HA 4.533 4.533 4.530 0.003 RESID 200 (N): C 178.804 178.804 176.859 1.945 RESID 200 (N): CA 55.638 55.638 55.863 -0.225 RESID 200 (N): CB 36.952 36.952 38.241 -1.289 RESID 201 (W): N 122.614 122.614 120.630 1.984 RESID 201 (W): HA 4.282 4.282 4.174 0.108 RESID 201 (W): C 177.974 177.974 176.806 1.168 RESID 201 (W): CA 61.575 61.575 59.437 2.138 RESID 201 (W): CB 29.515 29.515 29.317 0.198 RESID 202 (F): N 117.552 117.552 117.907 -0.355 RESID 202 (F): HA 4.523 4.523 4.447 0.076 RESID 202 (F): C 176.984 176.984 176.367 0.617 RESID 202 (F): CA 55.453 55.453 59.298 -3.845 RESID 202 (F): CB 34.368 34.368 38.568 -4.199 RESID 203 (G): N 105.565 105.565 107.890 -2.325 RESID 203 (G): C 173.537 173.537 173.487 0.050 RESID 203 (G): CA 46.927 46.927 45.149 1.778 RESID 204 (E): N 114.625 114.625 118.064 -3.439 RESID 204 (E): HA 4.474 4.474 4.482 -0.008 RESID 204 (E): C 175.819 175.819 175.048 0.771 RESID 204 (E): CA 55.343 55.343 54.322 1.021 RESID 204 (E): CB 31.802 31.802 31.151 0.651 RESID 205 (R): N 120.645 120.645 121.497 -0.852 RESID 205 (R): HA 4.474 4.474 4.160 0.314 RESID 205 (R): C 173.825 173.825 176.142 -2.317 RESID 205 (R): CA 54.214 54.214 56.795 -2.581 RESID 205 (R): CB 32.010 32.010 28.092 3.918 RESID 206 (D): N 116.772 116.772 122.579 -5.807 RESID 206 (D): HA 4.815 4.815 4.624 0.191 RESID 206 (D): C 175.551 175.551 175.545 0.006 RESID 206 (D): CA 52.886 52.886 53.353 -0.467 RESID 206 (D): CB 42.347 42.347 42.817 -0.470 RESID 207 (F): N 119.579 119.579 111.792 7.787 RESID 207 (F): HA 4.032 4.032 4.383 -0.351 RESID 207 (F): C 174.703 174.703 174.311 0.392 RESID 207 (F): CA 60.171 60.171 57.382 2.789 RESID 207 (F): CB 40.892 40.892 37.845 3.047 RESID 208 (T): N 116.552 116.552 118.973 -2.421 RESID 208 (T): HA 4.891 4.891 3.668 1.223 RESID 208 (T): C 173.413 173.413 174.530 -1.117 RESID 208 (T): CA 57.953 57.953 61.252 -3.299 RESID 208 (T): CB 70.342 70.342 69.222 1.120 RESID 209 (P): HA 4.251 4.251 4.306 -0.055 RESID 209 (P): C 177.241 177.241 177.889 -0.648 RESID 209 (P): CA 65.267 65.267 64.805 0.462 RESID 209 (P): CB 32.154 32.154 31.806 0.348 RESID 210 (E): N 115.808 115.808 117.497 -1.689 RESID 210 (E): HA 3.852 3.852 4.176 -0.324 RESID 210 (E): C 179.293 179.293 179.126 0.167 RESID 210 (E): CA 61.174 61.174 58.317 2.857 RESID 210 (E): CB 28.343 28.343 29.012 -0.669 RESID 211 (L): N 117.946 117.946 121.468 -3.522 RESID 211 (L): HA 3.848 3.848 4.067 -0.219 RESID 211 (L): C 178.109 178.109 178.488 -0.379 RESID 211 (L): CA 57.588 57.588 57.608 -0.020 RESID 211 (L): CB 41.805 41.805 41.826 -0.021 RESID 212 (G): N 106.403 106.403 106.425 -0.022 RESID 212 (G): C 174.564 174.564 175.608 -1.044 RESID 212 (G): CA 48.868 48.868 47.192 1.676 RESID 213 (R): N 118.309 118.309 121.726 -3.417 RESID 213 (R): HA 2.890 2.890 4.354 -1.464 RESID 213 (R): C 179.327 179.327 178.108 1.219 RESID 213 (R): CA 59.772 59.772 59.348 0.424 RESID 213 (R): CB 29.460 29.460 30.405 -0.945 RESID 214 (W): N 118.741 118.741 120.278 -1.537 RESID 214 (W): HA 3.958 3.958 4.253 -0.295 RESID 214 (W): C 178.237 178.237 177.850 0.387 RESID 214 (W): CA 62.810 62.810 60.642 2.168 RESID 214 (W): CB 30.051 30.051 29.565 0.486 RESID 215 (L): N 117.952 117.952 121.488 -3.536 RESID 215 (L): HA 4.011 4.011 3.854 0.157 RESID 215 (L): C 178.146 178.146 178.212 -0.066 RESID 215 (L): CA 58.689 58.689 58.691 -0.002 RESID 215 (L): CB 42.080 42.080 42.037 0.043 RESID 216 (Y): N 117.989 117.989 116.380 1.609 RESID 216 (Y): HA 3.802 3.802 4.077 -0.275 RESID 216 (Y): C 176.129 176.129 176.820 -0.691 RESID 216 (Y): CA 62.616 62.616 59.957 2.659 RESID 216 (Y): CB 40.457 40.457 36.880 3.577 RESID 217 (A): N 119.701 119.701 120.704 -1.003 RESID 217 (A): HA 3.903 3.903 3.586 0.317 RESID 217 (A): C 179.065 179.065 178.890 0.175 RESID 217 (A): CA 55.265 55.265 53.996 1.269 RESID 217 (A): CB 20.303 20.303 17.210 3.092 RESID 218 (L): N 116.571 116.571 119.348 -2.777 RESID 218 (L): HA 4.018 4.018 3.708 0.310 RESID 218 (L): C 179.727 179.727 178.880 0.847 RESID 218 (L): CA 58.455 58.455 57.530 0.925 RESID 218 (L): CB 41.090 41.090 41.708 -0.618 RESID 219 (L): N 117.767 117.767 119.013 -1.246 RESID 219 (L): HA 4.033 4.033 3.912 0.121 RESID 219 (L): C 179.957 179.957 179.146 0.811 RESID 219 (L): CA 58.289 58.289 57.832 0.457 RESID 219 (L): CB 41.198 41.198 41.097 0.101 RESID 220 (A): N 120.157 120.157 120.799 -0.642 RESID 220 (A): HA 3.634 3.634 4.052 -0.418 RESID 220 (A): C 177.257 177.257 177.772 -0.515 RESID 220 (A): CA 54.629 54.629 54.263 0.366 RESID 220 (A): CB 17.526 17.526 18.345 -0.819 RESID 221 (C): N 112.095 112.095 114.244 -2.149 RESID 221 (C): HA 4.215 4.215 4.491 -0.276 RESID 221 (C): C 175.443 175.443 174.464 0.979 RESID 221 (C): CA 60.730 60.730 57.375 3.355 RESID 221 (C): CB 29.176 29.176 28.716 0.460 RESID 222 (L): N 123.837 123.837 123.602 0.235 RESID 222 (L): HA 4.443 4.443 4.543 -0.100 RESID 222 (L): C 176.700 176.700 175.671 1.029 RESID 222 (L): CA 55.541 55.541 54.907 0.634 RESID 222 (L): CB 43.127 43.127 42.937 0.190 RESID 223 (E): N 127.156 127.156 124.146 3.010 RESID 223 (E): HA 4.287 4.287 4.759 -0.472 RESID 223 (E): C 175.048 175.048 175.720 -0.672 RESID 223 (E): CA 56.599 56.599 54.847 1.752 RESID 223 (E): CB 30.868 30.868 31.917 -1.049 RESID 224 (K): N 119.284 119.284 118.910 0.374 RESID 224 (K): HA 4.442 4.442 4.150 0.292 RESID 224 (K): C 175.151 175.151 174.274 0.877 RESID 224 (K): CA 54.211 54.211 56.597 -2.386 RESID 224 (K): CB 33.633 33.633 32.163 1.470 RESID 225 (P): HA 4.512 4.512 4.475 0.037 RESID 225 (P): C 175.713 175.713 176.426 -0.713 RESID 225 (P): CA 61.820 61.820 63.076 -1.256 RESID 225 (P): CB 34.313 34.313 32.134 2.179 RESID 226 (L): N 122.647 122.647 124.141 -1.494 RESID 226 (L): HA 4.365 4.365 4.416 -0.051 RESID 226 (L): C 178.558 178.558 177.585 0.973 RESID 226 (L): CA 55.079 55.079 54.696 0.383 RESID 226 (L): CB 42.583 42.583 41.788 0.795 RESID 227 (L): N 125.533 125.533 126.738 -1.205 RESID 227 (L): HA 4.563 4.563 4.268 0.295 RESID 227 (L): C 176.406 176.406 176.334 0.072 RESID 227 (L): CA 53.812 53.812 54.537 -0.725 RESID 227 (L): CB 40.202 40.202 41.497 -1.295 RESID 228 (P): HA 4.295 4.295 4.126 0.169 RESID 228 (P): C 179.449 179.449 178.842 0.607 RESID 228 (P): CA 66.350 66.350 66.152 0.198 RESID 228 (P): CB 31.957 31.957 31.690 0.267 RESID 229 (E): N 116.897 116.897 118.887 -1.990 RESID 229 (E): HA 4.121 4.121 4.168 -0.047 RESID 229 (E): C 178.771 178.771 178.895 -0.124 RESID 229 (E): CA 59.886 59.886 59.354 0.532 RESID 229 (E): CB 28.516 28.516 28.863 -0.347 RESID 230 (A): N 121.490 121.490 122.370 -0.880 RESID 230 (A): HA 4.063 4.063 4.120 -0.057 RESID 230 (A): C 178.464 178.464 179.734 -1.270 RESID 230 (A): CA 54.786 54.786 54.846 -0.060 RESID 230 (A): CB 19.294 19.294 17.988 1.306 RESID 231 (H): N 118.035 118.035 117.620 0.415 RESID 231 (H): HA 4.003 4.003 4.271 -0.268 RESID 231 (H): C 176.548 176.548 177.600 -1.052 RESID 231 (H): CA 60.035 60.035 59.774 0.261 RESID 231 (H): CB 30.636 30.636 30.174 0.462 RESID 232 (S): N 111.430 111.430 115.039 -3.609 RESID 232 (S): HA 4.055 4.055 4.136 -0.081 RESID 232 (S): C 177.604 177.604 176.612 0.992 RESID 232 (S): CA 61.562 61.562 62.002 -0.440 RESID 232 (S): CB 62.659 62.659 63.136 -0.477 RESID 233 (L): N 121.487 121.487 120.634 0.853 RESID 233 (L): HA 4.124 4.124 4.028 0.096 RESID 233 (L): C 179.954 179.954 178.485 1.469 RESID 233 (L): CA 57.882 57.882 57.900 -0.018 RESID 233 (L): CB 42.690 42.690 41.987 0.703 RESID 234 (I): N 113.730 113.730 115.865 -2.135 RESID 234 (I): HA 4.022 4.022 3.541 0.481 RESID 234 (I): C 177.628 177.628 177.968 -0.340 RESID 234 (I): CA 65.837 65.837 64.668 1.169 RESID 234 (I): CB 36.769 36.769 37.179 -0.410 RESID 235 (R): N 121.994 121.994 119.522 2.472 RESID 235 (R): HA 3.812 3.812 4.030 -0.218 RESID 235 (R): C 178.236 178.236 179.062 -0.826 RESID 235 (R): CA 60.358 60.358 59.764 0.595 RESID 236 (Q): N 119.391 119.391 118.102 1.289 RESID 236 (Q): HA 4.035 4.035 4.115 -0.080 RESID 236 (Q): C 178.759 178.759 178.789 -0.030 RESID 236 (Q): CA 58.802 58.802 58.953 -0.151 RESID 236 (Q): CB 28.119 28.119 28.404 -0.285 RESID 237 (L): N 121.178 121.178 116.306 4.872 RESID 237 (L): HA 4.347 4.347 4.183 0.164 RESID 237 (L): C 179.032 179.032 178.505 0.527 RESID 237 (L): CA 58.030 58.030 57.837 0.193 RESID 237 (L): CB 42.065 42.065 40.772 1.293 RESID 238 (A): N 121.754 121.754 121.689 0.065 RESID 238 (A): HA 3.951 3.951 3.973 -0.022 RESID 238 (A): C 179.520 179.520 179.716 -0.196 RESID 238 (A): CA 55.894 55.894 55.024 0.870 RESID 238 (A): CB 18.162 18.162 18.311 -0.149 RESID 239 (R): N 118.120 118.120 116.839 1.281 RESID 239 (R): HA 4.010 4.010 4.171 -0.161 RESID 239 (R): C 179.055 179.055 178.625 0.430 RESID 239 (R): CA 59.883 59.883 58.323 1.560 RESID 239 (R): CB 29.546 29.546 30.130 -0.584 RESID 240 (R): N 121.372 121.372 119.530 1.842 RESID 240 (R): C 178.491 178.491 178.195 0.296 RESID 240 (R): CA 57.808 57.808 59.452 -1.644 RESID 241 (C): N 116.184 116.184 117.639 -1.455 RESID 241 (C): HA 4.178 4.178 4.144 0.034 RESID 241 (C): C 176.551 176.551 176.435 0.116 RESID 241 (C): CA 64.845 64.845 63.189 1.656 RESID 241 (C): CB 27.364 27.364 27.490 -0.126 RESID 242 (S): N 114.697 114.697 114.478 0.219 RESID 242 (S): HA 3.986 3.986 4.114 -0.128 RESID 242 (S): CA 62.000 62.000 62.175 -0.175 RESID 242 (S): CB 62.769 62.769 63.025 -0.256 RESID 243 (E): N 122.380 122.380 122.178 0.202 RESID 243 (E): HA 4.023 4.023 4.075 -0.052 RESID 243 (E): C 179.484 179.484 178.537 0.947 RESID 243 (E): CA 59.394 59.394 59.031 0.363 RESID 243 (E): CB 30.009 30.009 29.437 0.572 RESID 244 (V): N 118.336 118.336 120.450 -2.114 RESID 244 (V): HA 3.723 3.723 3.743 -0.020 RESID 244 (V): C 178.304 178.304 177.318 0.986 RESID 244 (V): CA 65.967 65.967 64.564 1.403 RESID 244 (V): CB 31.601 31.601 31.679 -0.078 RESID 245 (R): N 120.212 120.212 118.435 1.777 RESID 245 (R): HA 3.728 3.728 3.989 -0.261 RESID 245 (R): C 177.255 177.255 178.394 -1.139 RESID 245 (R): CA 59.586 59.586 59.621 -0.035 RESID 245 (R): CB 30.794 30.794 30.117 0.677 RESID 246 (L): N 116.383 116.383 116.787 -0.404 RESID 246 (L): HA 4.189 4.189 4.120 0.069 RESID 246 (L): C 178.279 178.279 178.068 0.211 RESID 246 (L): CA 56.764 56.764 55.881 0.883 RESID 246 (L): CB 42.330 42.330 42.008 0.322 RESID 247 (L): N 117.433 117.433 116.918 0.515 RESID 247 (L): HA 4.339 4.339 4.191 0.148 RESID 247 (L): C 177.930 177.930 177.673 0.257 RESID 247 (L): CA 55.024 55.024 55.800 -0.776 RESID 247 (L): CB 42.254 42.254 42.401 -0.147 RESID 248 (V): N 118.009 118.009 115.570 2.439 RESID 248 (V): HA 4.007 4.007 3.687 0.320 RESID 248 (V): C 176.093 176.093 175.397 0.696 RESID 248 (V): CA 62.753 62.753 62.998 -0.245 RESID 248 (V): CB 32.142 32.142 32.177 -0.035 RESID 249 (D): N 123.889 123.889 120.203 3.686 RESID 249 (D): HA 4.639 4.639 4.446 0.193 RESID 249 (D): C 176.171 176.171 176.751 -0.580 RESID 249 (D): CA 55.031 55.031 55.438 -0.407 RESID 249 (D): CB 42.089 42.089 40.888 1.201 RESID 250 (S): N 113.509 113.509 116.290 -2.781 RESID 250 (S): HA 4.592 4.592 4.584 0.008 RESID 250 (S): C 174.673 174.673 174.479 0.194 RESID 250 (S): CA 57.626 57.626 57.814 -0.188 RESID 250 (S): CB 64.536 64.536 64.601 -0.065 RESID 251 (K): N 123.089 123.089 122.932 0.157 RESID 251 (K): HA 4.065 4.065 4.202 -0.137 RESID 251 (K): C 175.837 175.837 176.867 -1.030 RESID 251 (K): CA 57.490 57.490 58.191 -0.701 RESID 251 (K): CB 32.100 32.100 32.949 -0.849 RESID 252 (D): N 117.431 117.431 116.467 0.964 RESID 252 (D): HA 4.624 4.624 4.639 -0.015 RESID 252 (D): C 175.468 175.468 175.887 -0.419 RESID 252 (D): CA 54.110 54.110 53.897 0.213 RESID 252 (D): CB 41.098 41.098 41.267 -0.169 RESID 253 (D): N 122.247 122.247 119.243 3.004 RESID 253 (D): HA 4.452 4.452 4.303 0.149 RESID 253 (D): CA 55.120 55.120 56.618 -1.498 RESID 253 (D): CB 43.601 43.601 40.349 3.252 RESID 254 (E): N 126.031 126.031 117.405 8.626 RESID 254 (E): CA 58.628 58.628 56.960 1.668 RESID 254 (E): CB 29.695 29.695 30.130 -0.435 RESID 255 (R): N 119.113 119.113 118.881 0.232 RESID 255 (R): HA 4.187 4.187 4.414 -0.227 RESID 255 (R): C 177.334 177.334 177.723 -0.389 RESID 255 (R): CA 58.540 58.540 57.786 0.754 RESID 256 (V): N 116.595 116.595 122.151 -5.556 RESID 256 (V): HA 3.325 3.325 3.783 -0.458 RESID 256 (V): CA 69.497 69.497 67.808 1.689 RESID 256 (V): CB 29.501 29.501 30.165 -0.664 RESID 257 (P): HA 3.578 3.578 4.133 -0.555 RESID 257 (P): C 177.704 177.704 178.176 -0.472 RESID 257 (P): CA 66.171 66.171 66.488 -0.317 RESID 257 (P): CB 31.669 31.669 30.759 0.910 RESID 258 (A): N 117.252 117.252 119.159 -1.907 RESID 258 (A): HA 3.950 3.950 4.104 -0.154 RESID 258 (A): C 179.046 179.046 179.970 -0.924 RESID 258 (A): CA 55.122 55.122 55.104 0.018 RESID 258 (A): CB 21.015 21.015 18.116 2.899 RESID 259 (L): N 117.741 117.741 118.757 -1.016 RESID 259 (L): HA 3.759 3.759 3.984 -0.225 RESID 259 (L): C 178.676 178.676 179.080 -0.404 RESID 259 (L): CA 58.027 58.027 57.641 0.387 RESID 259 (L): CB 41.256 41.256 41.844 -0.588 RESID 260 (N): N 116.085 116.085 117.514 -1.429 RESID 260 (N): HA 4.182 4.182 4.484 -0.302 RESID 260 (N): C 178.872 178.872 177.697 1.175 RESID 260 (N): CA 55.750 55.750 56.033 -0.283 RESID 260 (N): CB 37.615 37.615 39.097 -1.482 RESID 261 (L): N 122.547 122.547 120.694 1.853 RESID 261 (L): HA 4.163 4.163 4.056 0.107 RESID 261 (L): C 176.074 176.074 178.438 -2.364 RESID 261 (L): CA 54.422 54.422 58.078 -3.656 RESID 261 (L): CB 41.084 41.084 42.211 -1.127 RESID 262 (L): N 118.924 118.924 114.876 4.048 RESID 262 (L): HA 3.913 3.913 4.256 -0.343 RESID 262 (L): C 178.947 178.947 178.515 0.432 RESID 262 (L): CA 58.994 58.994 57.153 1.841 RESID 262 (L): CB 42.038 42.038 40.596 1.442 RESID 263 (I): N 117.776 117.776 120.492 -2.716 RESID 263 (I): HA 3.429 3.429 3.815 -0.386 RESID 263 (I): C 178.496 178.496 177.162 1.334 RESID 263 (I): CA 66.981 66.981 64.918 2.063 RESID 263 (I): CB 39.130 39.130 38.153 0.977 RESID 264 (C): N 121.278 121.278 119.071 2.207 RESID 264 (C): HA 4.395 4.395 4.218 0.177 RESID 264 (C): C 176.124 176.124 176.719 -0.595 RESID 264 (C): CA 61.571 61.571 62.096 -0.525 RESID 264 (C): CB 25.955 25.955 27.707 -1.752 RESID 265 (L): N 118.506 118.506 122.120 -3.614 RESID 265 (L): HA 3.963 3.963 3.937 0.026 RESID 265 (L): C 180.274 180.274 178.410 1.864 RESID 265 (L): CA 58.427 58.427 57.993 0.434 RESID 265 (L): CB 40.785 40.785 41.947 -1.162 RESID 266 (V): N 118.351 118.351 118.213 0.138 RESID 266 (V): HA 3.813 3.813 3.690 0.123 RESID 266 (V): CA 68.205 68.205 67.151 1.054 RESID 266 (V): CB 32.256 32.256 31.411 0.845 RESID 267 (S): N 112.360 112.360 115.177 -2.817 RESID 267 (S): HA 4.051 4.051 4.147 -0.096 RESID 267 (S): C 175.589 175.589 176.259 -0.670 RESID 267 (S): CA 60.618 60.618 61.408 -0.790 RESID 267 (S): CB 63.778 63.778 63.050 0.728 RESID 268 (R): N 116.867 116.867 120.180 -3.313 RESID 268 (R): HA 4.580 4.580 4.280 0.300 RESID 268 (R): C 177.681 177.681 178.209 -0.528 RESID 268 (R): CA 56.455 56.455 58.427 -1.972 RESID 268 (R): CB 31.050 31.050 30.628 0.422 RESID 269 (Y): N 119.113 119.113 119.533 -0.420 RESID 269 (Y): HA 4.297 4.297 4.010 0.287 RESID 269 (Y): C 175.992 175.992 176.136 -0.144 RESID 269 (Y): CA 61.927 61.927 60.943 0.984 RESID 269 (Y): CB 39.007 39.007 38.564 0.443 RESID 270 (F): N 113.253 113.253 114.339 -1.086 RESID 270 (F): HA 4.473 4.473 4.515 -0.042 RESID 270 (F): C 175.642 175.642 175.865 -0.223 RESID 270 (F): CA 59.203 59.203 60.431 -1.228 RESID 270 (F): CB 38.372 38.372 40.344 -1.972 RESID 271 (D): N 112.615 112.615 116.264 -3.649 RESID 271 (D): HA 4.346 4.346 4.952 -0.606 RESID 271 (D): C 175.421 175.421 175.666 -0.245 RESID 271 (D): CA 56.329 56.329 53.223 3.106 RESID 271 (D): CB 39.489 39.489 42.963 -3.474 RESID 272 (Q): N 118.604 118.604 117.409 1.195 RESID 272 (Q): HA 4.756 4.756 4.634 0.122 RESID 272 (Q): C 176.580 176.580 176.826 -0.246 RESID 272 (Q): CA 52.056 52.056 55.360 -3.304 RESID 272 (Q): CB 26.224 26.224 30.485 -4.261 RESID 273 (R): N 120.769 120.769 118.089 2.680 RESID 273 (R): HA 3.877 3.877 4.201 -0.324 RESID 273 (R): C 177.294 177.294 176.838 0.456 RESID 273 (R): CA 59.150 59.150 57.789 1.361 RESID 273 (R): CB 30.249 30.249 29.675 0.574 RESID 274 (D): N 116.531 116.531 118.488 -1.957 RESID 274 (D): HA 4.394 4.394 4.513 -0.119 RESID 274 (D): C 176.287 176.287 176.967 -0.680 RESID 274 (D): CA 55.013 55.013 56.056 -1.043 RESID 274 (D): CB 38.743 38.743 40.999 -2.256 RESID 275 (L): N 119.449 119.449 119.659 -0.210 RESID 275 (L): HA 4.422 4.422 4.442 -0.020 RESID 275 (L): C 175.775 175.775 175.355 0.420 RESID 275 (L): CA 53.986 53.986 54.197 -0.211 RESID 275 (L): CB 41.189 41.189 43.154 -1.965 RESID 276 (A): N 120.138 120.138 121.226 -1.088 RESID 276 (A): HA 4.193 4.193 4.455 -0.262 RESID 276 (A): C 178.151 178.151 177.034 1.117 RESID 276 (A): CA 52.193 52.193 51.680 0.513 RESID 276 (A): CB 19.789 19.789 19.547 0.242 RESID 277 (D): N 120.481 120.481 124.104 -3.623 RESID 277 (D): HA 4.675 4.675 4.524 0.151 RESID 277 (D): C 175.832 175.832 176.643 -0.811 RESID 277 (D): CA 54.497 54.497 55.533 -1.036 RESID 277 (D): CB 41.128 41.128 41.418 -0.290 RESID 278 (E): N 125.411 125.411 120.614 4.797 RESID 278 (E): HA 4.724 4.724 4.493 0.231 RESID 278 (E): C 174.468 174.468 175.973 -1.505 RESID 278 (E): CA 53.412 53.412 54.953 -1.541 RESID 278 (E): CB 30.265 30.265 29.544 0.721 RESID 279 (P): HA 4.401 4.401 4.321 0.080 RESID 279 (P): C 176.774 176.774 177.591 -0.817 RESID 279 (P): CA 63.222 63.222 64.372 -1.150 RESID 279 (P): CB 32.237 32.237 31.947 0.290 RESID 280 (S): N 115.767 115.767 113.058 2.709 RESID 280 (S): HA 4.400 4.400 4.737 -0.337 RESID 280 (S): C 174.367 174.367 174.060 0.307 RESID 280 (S): CA 58.311 58.311 58.074 0.237 RESID 280 (S): CB 63.731 63.731 62.455 1.276 RESID 281 (L): N 123.948 123.948 118.325 5.623 RESID 281 (L): HA 4.376 4.376 3.916 0.460 RESID 281 (L): C 176.913 176.913 176.595 0.318 RESID 281 (L): CA 55.022 55.022 57.217 -2.195 RESID 281 (L): CB 42.499 42.499 40.361 2.138 RESID 282 (E): N 121.552 121.552 112.952 8.600 RESID 282 (E): HA 4.247 4.247 4.386 -0.139 RESID 282 (E): C 174.914 174.914 175.917 -1.003 RESID 282 (E): CA 56.369 56.369 56.257 0.112 RESID 282 (E): CB 30.657 30.657 31.398 -0.742 N HA C CA CB H RESID 97 (S): -2.802 0.139 -0.309 -2.050 0.853 ----- RESID 98 (P): ----- 0.123 -0.476 -1.449 1.393 ----- RESID 99 (T): -1.362 0.339 -0.046 -1.989 2.612 ----- RESID 100 (L): 0.927 -0.369 -0.042 1.039 -0.126 ----- RESID 101 (Q): 0.879 0.041 -0.562 1.190 0.281 ----- RESID 102 (W): 1.471 -0.225 0.268 1.097 0.031 ----- RESID 103 (Q): -0.068 0.006 -0.648 0.931 -0.700 ----- RESID 104 (Q): -2.546 -0.064 1.321 0.077 -0.415 ----- RESID 105 (Q): 3.329 0.168 0.319 -0.092 0.008 ----- RESID 106 (Q): -0.614 -0.213 1.936 -0.801 -2.196 ----- RESID 107 (V): 1.611 -0.239 -0.718 1.819 0.417 ----- RESID 108 (A): 2.117 0.283 1.373 -0.128 -0.290 ----- RESID 109 (Q): -0.619 0.034 0.624 -0.028 -0.166 ----- RESID 110 (F): 1.134 0.340 -0.393 -0.772 1.193 ----- RESID 111 (S): -0.896 -0.559 0.495 0.362 -0.078 ----- RESID 112 (T): -1.306 -0.331 -0.689 0.317 -0.113 ----- RESID 113 (V): 3.232 -0.171 0.483 0.942 1.071 ----- RESID 114 (R): 1.160 -0.395 0.309 0.786 0.672 ----- RESID 115 (Q): 1.066 0.013 0.517 0.305 -0.090 ----- RESID 116 (N): 1.087 0.023 0.375 -0.418 -0.710 ----- RESID 117 (V): 4.179 -0.108 1.061 0.550 0.371 ----- RESID 118 (N): -2.088 -0.101 1.012 0.290 0.307 ----- RESID 119 (K): -0.034 0.071 -0.661 -0.017 0.900 ----- RESID 120 (H): -3.230 0.196 -1.289 -0.794 1.249 ----- RESID 121 (R): 0.954 0.189 -0.443 0.908 0.379 ----- RESID 122 (S): -0.754 -0.166 0.106 1.003 -0.459 ----- RESID 123 (H): 0.682 -0.225 0.138 0.372 -0.313 ----- RESID 124 (W): -0.154 0.337 -0.051 0.790 0.763 ----- RESID 125 (K): 0.253 0.021 -0.809 0.021 0.446 ----- RESID 126 (S): -2.598 -0.199 0.380 0.111 1.037 ----- RESID 127 (Q): 1.300 -0.645 1.153 0.091 -2.577 ----- RESID 128 (Q): 4.539 -0.507 -0.049 2.031 -2.467 ----- RESID 129 (L): 6.235 0.660 -1.491 -3.824 2.728 ----- RESID 130 (D): 4.413 0.277 -0.071 -1.482 1.320 ----- RESID 131 (S): 5.559 0.231 -0.230 -1.160 -0.287 ----- RESID 132 (N): 4.628 -0.311 -1.111 1.523 -2.668 ----- RESID 133 (V): 0.553 0.414 0.779 -0.893 1.125 ----- RESID 134 (T): 4.676 -0.145 0.522 -0.995 0.425 ----- RESID 135 (M): 2.852 -0.918 0.268 2.105 -2.521 ----- RESID 136 (P): ----- 0.273 0.097 -1.528 -0.546 ----- RESID 137 (K): -2.836 0.527 1.915 0.044 -0.421 ----- RESID 138 (S): 3.313 -0.302 -0.733 2.022 0.008 ----- RESID 139 (E): -1.881 0.176 -0.566 0.231 -0.616 ----- RESID 140 (D): 1.840 -0.198 -1.672 -0.610 -0.793 ----- RESID 141 (E): 4.955 -1.729 0.014 -1.199 -0.087 ----- RESID 142 (E): -2.193 -0.009 0.161 -0.180 0.320 ----- RESID 143 (G): 1.247 ----- 1.572 0.823 ----- ----- RESID 144 (W): -0.787 -0.256 0.342 3.122 0.638 ----- RESID 145 (K): 0.264 -0.449 -1.289 1.601 0.099 ----- RESID 146 (K): -1.384 -0.287 0.829 0.376 0.338 ----- RESID 147 (F): 3.094 -0.104 -2.045 0.585 0.860 ----- RESID 148 (C): -3.871 -0.340 -0.570 1.104 -1.330 ----- RESID 149 (L): -7.782 -0.156 1.088 0.350 0.972 ----- RESID 150 (G): -0.712 ----- -2.039 0.049 ----- ----- RESID 151 (E): -5.040 ----- ----- ----- ----- ----- RESID 152 (K): ----- 0.113 0.597 -0.307 -0.135 ----- RESID 153 (L): 1.968 0.369 0.043 -1.548 0.666 ----- RESID 154 (C): 1.057 0.320 -1.838 1.552 1.098 ----- RESID 155 (A): 2.961 0.301 0.406 -1.307 0.624 ----- RESID 156 (D): 4.806 0.019 -0.405 0.378 -1.132 ----- RESID 157 (G): -2.359 ----- 0.400 -0.143 ----- ----- RESID 158 (A): -0.171 -0.123 0.444 0.157 -0.273 ----- RESID 159 (V): -2.455 0.509 -0.415 -2.633 0.834 ----- RESID 160 (G): 8.209 ----- -1.586 -0.876 ----- ----- RESID 161 (P): ----- -0.018 0.513 -0.740 0.143 ----- RESID 162 (A): 7.616 -0.120 1.843 0.277 -1.120 ----- RESID 163 (T): -1.470 -0.064 -0.736 -0.836 0.269 ----- RESID 164 (N): -2.405 0.021 0.623 0.189 1.021 ----- RESID 165 (E): -0.471 -0.049 0.532 0.385 1.830 ----- RESID 166 (S): -2.188 -0.183 -0.439 1.162 0.002 ----- RESID 167 (P): ----- 0.147 0.326 -0.620 0.064 ----- RESID 168 (G): 6.094 ----- -0.296 0.242 ----- ----- RESID 169 (I): -2.187 0.069 0.108 -0.757 0.131 ----- RESID 170 (D): -1.685 -0.358 -0.291 -0.221 -0.806 ----- RESID 171 (Y): -2.532 0.044 -0.629 -2.451 -0.895 ----- RESID 172 (V): 1.765 -0.028 ----- 0.009 0.075 ----- RESID 173 (Q): 1.033 -0.117 ----- 1.104 1.281 ----- RESID 174 (I): -4.442 0.169 -0.512 0.435 -0.099 ----- RESID 175 (G): 5.789 ----- 1.011 -0.784 ----- ----- RESID 176 (F): 2.095 -0.776 2.649 ----- -0.617 ----- RESID 178 (P): ----- ----- -1.581 -1.847 -6.079 ----- RESID 179 (L): 7.653 -0.799 1.860 0.064 -1.818 ----- RESID 180 (L): 8.564 -0.167 ----- 0.406 -0.932 ----- RESID 181 (S): ----- ----- -1.629 0.786 -0.018 ----- RESID 182 (I): -3.504 0.273 -0.294 0.356 2.006 ----- RESID 183 (V): -9.342 0.663 1.211 -0.479 0.833 ----- RESID 184 (S): 0.537 -0.004 -1.119 1.379 0.468 ----- RESID 185 (R): -1.788 -0.083 -0.832 -0.208 1.035 ----- RESID 186 (M): -1.188 0.152 -0.480 1.437 3.309 ----- RESID 187 (N): 0.298 0.105 -1.674 -1.603 -3.138 ----- RESID 188 (Q): -3.968 -0.152 1.147 0.273 -0.422 ----- RESID 189 (A): 2.189 -0.193 0.721 0.077 0.010 ----- RESID 190 (T): 1.645 -0.249 -1.905 1.236 -0.333 ----- RESID 191 (V): 1.065 -0.351 -0.613 1.629 0.536 ----- RESID 192 (T): -3.456 -0.486 -0.586 0.220 -0.492 ----- RESID 193 (S): 0.958 -0.491 -3.160 1.532 5.113 ----- RESID 194 (V): -2.708 -0.962 0.382 1.284 -1.375 ----- RESID 195 (L): -0.021 -0.185 0.749 0.971 -0.209 ----- RESID 196 (E): 3.351 0.456 -0.484 0.480 -1.430 ----- RESID 197 (Y): -0.121 0.412 2.307 -2.524 -1.497 ----- RESID 198 (L): -1.498 0.786 0.672 -0.281 -0.487 ----- RESID 199 (S): 2.885 0.274 1.217 1.086 -0.176 ----- RESID 200 (N): 4.068 0.003 1.945 -0.225 -1.289 ----- RESID 201 (W): 1.984 0.108 1.168 2.138 0.198 ----- RESID 202 (F): -0.355 0.076 0.617 -3.845 -4.199 ----- RESID 203 (G): -2.325 ----- 0.050 1.778 ----- ----- RESID 204 (E): -3.439 -0.008 0.771 1.021 0.651 ----- RESID 205 (R): -0.852 0.314 -2.317 -2.581 3.918 ----- RESID 206 (D): -5.807 0.191 0.006 -0.467 -0.470 ----- RESID 207 (F): 7.787 -0.351 0.392 2.789 3.047 ----- RESID 208 (T): -2.421 1.223 -1.117 -3.299 1.120 ----- RESID 209 (P): ----- -0.055 -0.648 0.462 0.348 ----- RESID 210 (E): -1.689 -0.324 0.167 2.857 -0.669 ----- RESID 211 (L): -3.522 -0.219 -0.379 -0.020 -0.021 ----- RESID 212 (G): -0.022 ----- -1.044 1.676 ----- ----- RESID 213 (R): -3.417 -1.464 1.219 0.424 -0.945 ----- RESID 214 (W): -1.537 -0.295 0.387 2.168 0.486 ----- RESID 215 (L): -3.536 0.157 -0.066 -0.002 0.043 ----- RESID 216 (Y): 1.609 -0.275 -0.691 2.659 3.577 ----- RESID 217 (A): -1.003 0.317 0.175 1.269 3.092 ----- RESID 218 (L): -2.777 0.310 0.847 0.925 -0.618 ----- RESID 219 (L): -1.246 0.121 0.811 0.457 0.101 ----- RESID 220 (A): -0.642 -0.418 -0.515 0.366 -0.819 ----- RESID 221 (C): -2.149 -0.276 0.979 3.355 0.460 ----- RESID 222 (L): 0.235 -0.100 1.029 0.634 0.190 ----- RESID 223 (E): 3.010 -0.472 -0.672 1.752 -1.049 ----- RESID 224 (K): 0.374 0.292 0.877 -2.386 1.470 ----- RESID 225 (P): ----- 0.037 -0.713 -1.256 2.179 ----- RESID 226 (L): -1.494 -0.051 0.973 0.383 0.795 ----- RESID 227 (L): -1.205 0.295 0.072 -0.725 -1.295 ----- RESID 228 (P): ----- 0.169 0.607 0.198 0.267 ----- RESID 229 (E): -1.990 -0.047 -0.124 0.532 -0.347 ----- RESID 230 (A): -0.880 -0.057 -1.270 -0.060 1.306 ----- RESID 231 (H): 0.415 -0.268 -1.052 0.261 0.462 ----- RESID 232 (S): -3.609 -0.081 0.992 -0.440 -0.477 ----- RESID 233 (L): 0.853 0.096 1.469 -0.018 0.703 ----- RESID 234 (I): -2.135 0.481 -0.340 1.169 -0.410 ----- RESID 235 (R): 2.472 -0.218 -0.826 0.595 ----- ----- RESID 236 (Q): 1.289 -0.080 -0.030 -0.151 -0.285 ----- RESID 237 (L): 4.872 0.164 0.527 0.193 1.293 ----- RESID 238 (A): 0.065 -0.022 -0.196 0.870 -0.149 ----- RESID 239 (R): 1.281 -0.161 0.430 1.560 -0.584 ----- RESID 240 (R): 1.842 ----- 0.296 -1.644 ----- ----- RESID 241 (C): -1.455 0.034 0.116 1.656 -0.126 ----- RESID 242 (S): 0.219 -0.128 ----- -0.175 -0.256 ----- RESID 243 (E): 0.202 -0.052 0.947 0.363 0.572 ----- RESID 244 (V): -2.114 -0.020 0.986 1.403 -0.078 ----- RESID 245 (R): 1.777 -0.261 -1.139 -0.035 0.677 ----- RESID 246 (L): -0.404 0.069 0.211 0.883 0.322 ----- RESID 247 (L): 0.515 0.148 0.257 -0.776 -0.147 ----- RESID 248 (V): 2.439 0.320 0.696 -0.245 -0.035 ----- RESID 249 (D): 3.686 0.193 -0.580 -0.407 1.201 ----- RESID 250 (S): -2.781 0.008 0.194 -0.188 -0.065 ----- RESID 251 (K): 0.157 -0.137 -1.030 -0.701 -0.849 ----- RESID 252 (D): 0.964 -0.015 -0.419 0.213 -0.169 ----- RESID 253 (D): 3.004 0.149 ----- -1.498 3.252 ----- RESID 254 (E): 8.626 ----- ----- 1.668 -0.435 ----- RESID 255 (R): 0.232 -0.227 -0.389 0.754 ----- ----- RESID 256 (V): -5.556 -0.458 ----- 1.689 -0.664 ----- RESID 257 (P): ----- -0.555 -0.472 -0.317 0.910 ----- RESID 258 (A): -1.907 -0.154 -0.924 0.018 2.899 ----- RESID 259 (L): -1.016 -0.225 -0.404 0.387 -0.588 ----- RESID 260 (N): -1.429 -0.302 1.175 -0.283 -1.482 ----- RESID 261 (L): 1.853 0.107 -2.364 -3.656 -1.127 ----- RESID 262 (L): 4.048 -0.343 0.432 1.841 1.442 ----- RESID 263 (I): -2.716 -0.386 1.334 2.063 0.977 ----- RESID 264 (C): 2.207 0.177 -0.595 -0.525 -1.752 ----- RESID 265 (L): -3.614 0.026 1.864 0.434 -1.162 ----- RESID 266 (V): 0.138 0.123 ----- 1.054 0.845 ----- RESID 267 (S): -2.817 -0.096 -0.670 -0.790 0.728 ----- RESID 268 (R): -3.313 0.300 -0.528 -1.972 0.422 ----- RESID 269 (Y): -0.420 0.287 -0.144 0.984 0.443 ----- RESID 270 (F): -1.086 -0.042 -0.223 -1.228 -1.972 ----- RESID 271 (D): -3.649 -0.606 -0.245 3.106 -3.474 ----- RESID 272 (Q): 1.195 0.122 -0.246 -3.304 -4.261 ----- RESID 273 (R): 2.680 -0.324 0.456 1.361 0.574 ----- RESID 274 (D): -1.957 -0.119 -0.680 -1.043 -2.256 ----- RESID 275 (L): -0.210 -0.020 0.420 -0.211 -1.965 ----- RESID 276 (A): -1.088 -0.262 1.117 0.513 0.242 ----- RESID 277 (D): -3.623 0.151 -0.811 -1.036 -0.290 ----- RESID 278 (E): 4.797 0.231 -1.505 -1.541 0.721 ----- RESID 279 (P): ----- 0.080 -0.817 -1.150 0.290 ----- RESID 280 (S): 2.709 -0.337 0.307 0.237 1.276 ----- RESID 281 (L): 5.623 0.460 0.318 -2.195 2.138 ----- RESID 282 (E): 8.600 -0.139 -1.003 0.112 -0.742 ----- DATA CS_STAT_INFO N RMS: 3.141 ppm Count: 173 Average Difference: -0.284 +/- 3.137 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 181 Average Difference: 0.040 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 0.960 ppm Count: 177 Average Difference: 0.005 +/- 0.963 ppm DATA CS_STAT_INFO CA RMS: 1.321 ppm Count: 184 Average Difference: -0.102 +/- 1.321 ppm DATA CS_STAT_INFO CB RMS: 1.429 ppm Count: 174 Average Difference: -0.050 +/- 1.432 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 96 (Y): HA 4.500 4.500 4.225 0.275 RESID 96 (Y): C 175.185 175.185 175.568 -0.383 RESID 96 (Y): CA 57.577 57.577 60.673 -3.096 RESID 96 (Y): CB 38.975 38.975 38.958 0.017 RESID 97 (S): N 117.165 117.165 114.857 2.308 RESID 97 (S): HA 4.445 4.445 4.243 0.202 RESID 97 (S): C 172.747 172.747 174.184 -1.437 RESID 97 (S): CA 56.428 56.428 60.234 -3.806 RESID 97 (S): CB 63.554 63.554 61.373 2.181 RESID 98 (P): HA 4.608 4.608 4.387 0.221 RESID 98 (P): C 177.281 177.281 176.708 0.573 RESID 98 (P): CA 62.243 62.243 63.767 -1.524 RESID 98 (P): CB 32.637 32.637 31.951 0.686 RESID 99 (T): N 113.440 113.440 110.226 3.214 RESID 99 (T): HA 4.243 4.243 3.691 0.552 RESID 99 (T): C 175.850 175.850 175.980 -0.130 RESID 99 (T): CA 61.853 61.853 63.187 -1.334 RESID 99 (T): CB 70.651 70.651 68.177 2.474 RESID 100 (L): N 122.812 122.812 121.627 1.185 RESID 100 (L): HA 4.096 4.096 4.381 -0.285 RESID 100 (L): C 179.152 179.152 177.952 1.200 RESID 100 (L): CA 58.127 58.127 58.164 -0.037 RESID 100 (L): CB 41.270 41.270 41.114 0.156 RESID 101 (Q): N 117.908 117.908 117.264 0.644 RESID 101 (Q): HA 4.126 4.126 4.139 -0.013 RESID 101 (Q): C 178.219 178.219 178.917 -0.698 RESID 101 (Q): CA 59.803 59.803 59.351 0.452 RESID 101 (Q): CB 28.137 28.137 28.144 -0.007 RESID 102 (W): N 121.784 121.784 119.395 2.389 RESID 102 (W): HA 4.155 4.155 4.516 -0.361 RESID 102 (W): C 178.685 178.685 178.692 -0.007 RESID 102 (W): CA 62.579 62.579 59.569 3.010 RESID 102 (W): CB 29.029 29.029 28.595 0.434 RESID 103 (Q): N 117.024 117.024 118.015 -0.991 RESID 103 (Q): HA 3.980 3.980 4.028 -0.048 RESID 103 (Q): C 178.050 178.050 179.083 -1.033 RESID 103 (Q): CA 60.048 60.048 59.019 1.029 RESID 103 (Q): CB 27.808 27.808 28.658 -0.850 RESID 104 (Q): N 117.440 117.440 119.662 -2.222 RESID 104 (Q): HA 3.918 3.918 4.000 -0.082 RESID 104 (Q): C 179.675 179.675 178.352 1.323 RESID 104 (Q): CA 59.003 59.003 58.923 0.080 RESID 104 (Q): CB 28.017 28.017 28.429 -0.412 RESID 105 (Q): N 120.643 120.643 118.151 2.492 RESID 105 (Q): HA 4.048 4.048 3.898 0.150 RESID 105 (Q): C 178.973 178.973 178.781 0.192 RESID 105 (Q): CA 58.756 58.756 59.013 -0.257 RESID 105 (Q): CB 27.881 27.881 28.207 -0.327 RESID 106 (Q): N 117.528 117.528 117.805 -0.277 RESID 106 (Q): HA 3.899 3.899 4.158 -0.259 RESID 106 (Q): C 180.383 180.383 178.571 1.812 RESID 106 (Q): CA 57.248 57.248 58.567 -1.319 RESID 106 (Q): CB 25.974 25.974 28.519 -2.545 RESID 107 (V): N 122.091 122.091 116.994 5.097 RESID 107 (V): HA 3.510 3.510 3.884 -0.374 RESID 107 (V): C 177.335 177.335 177.845 -0.510 RESID 107 (V): CA 67.461 67.461 65.234 2.227 RESID 107 (V): CB 31.668 31.668 30.414 1.254 RESID 108 (A): N 123.158 123.158 123.590 -0.432 RESID 108 (A): HA 4.214 4.214 3.983 0.231 RESID 108 (A): C 181.095 181.095 179.869 1.226 RESID 108 (A): CA 55.399 55.399 55.429 -0.030 RESID 108 (A): CB 17.894 17.894 18.387 -0.493 RESID 109 (Q): N 117.356 117.356 117.837 -0.481 RESID 109 (Q): HA 4.130 4.130 4.067 0.063 RESID 109 (Q): C 178.527 178.527 177.977 0.550 RESID 109 (Q): CA 58.554 58.554 58.385 0.169 RESID 109 (Q): CB 28.292 28.292 28.416 -0.124 RESID 110 (F): N 121.228 121.228 121.998 -0.770 RESID 110 (F): HA 4.414 4.414 4.089 0.325 RESID 110 (F): C 177.032 177.032 177.347 -0.315 RESID 110 (F): CA 60.296 60.296 61.176 -0.880 RESID 110 (F): CB 39.876 39.876 39.207 0.669 RESID 111 (S): N 113.322 113.322 113.883 -0.561 RESID 111 (S): HA 3.831 3.831 4.277 -0.446 RESID 111 (S): C 177.382 177.382 176.693 0.689 RESID 111 (S): CA 62.141 62.141 62.232 -0.091 RESID 111 (S): CB 62.815 62.815 62.941 -0.126 RESID 112 (T): N 118.330 118.330 118.943 -0.613 RESID 112 (T): HA 3.919 3.919 4.118 -0.199 RESID 112 (T): C 176.028 176.028 176.640 -0.612 RESID 112 (T): CA 66.668 66.668 65.788 0.880 RESID 112 (T): CB 68.590 68.590 68.791 -0.202 RESID 113 (V): N 124.537 124.537 119.223 5.314 RESID 113 (V): HA 3.634 3.634 3.563 0.071 RESID 113 (V): C 178.449 178.449 177.728 0.721 RESID 113 (V): CA 67.193 67.193 66.485 0.708 RESID 113 (V): CB 31.856 31.856 30.930 0.926 RESID 114 (R): N 118.481 118.481 118.416 0.065 RESID 114 (R): HA 3.533 3.533 4.016 -0.483 RESID 114 (R): C 179.350 179.350 178.868 0.482 RESID 114 (R): CA 60.002 60.002 59.152 0.850 RESID 114 (R): CB 30.391 30.391 29.363 1.028 RESID 115 (Q): N 119.179 119.179 117.869 1.310 RESID 115 (Q): HA 4.089 4.089 4.067 0.022 RESID 115 (Q): C 178.700 178.700 178.278 0.422 RESID 115 (Q): CA 58.828 58.828 57.729 1.099 RESID 115 (Q): CB 28.230 28.230 27.958 0.272 RESID 116 (N): N 120.054 120.054 118.965 1.089 RESID 116 (N): HA 4.334 4.334 4.302 0.032 RESID 116 (N): C 178.100 178.100 177.621 0.479 RESID 116 (N): CA 56.052 56.052 56.129 -0.077 RESID 116 (N): CB 37.526 37.526 38.502 -0.976 RESID 117 (V): N 122.251 122.251 117.943 4.308 RESID 117 (V): HA 3.699 3.699 3.789 -0.090 RESID 117 (V): C 178.103 178.103 176.862 1.241 RESID 117 (V): CA 66.907 66.907 65.844 1.063 RESID 117 (V): CB 31.575 31.575 31.950 -0.375 RESID 118 (N): N 116.050 116.050 116.534 -0.484 RESID 118 (N): HA 4.434 4.434 4.534 -0.100 RESID 118 (N): C 178.086 178.086 176.974 1.112 RESID 118 (N): CA 56.501 56.501 55.807 0.694 RESID 118 (N): CB 38.954 38.954 38.414 0.539 RESID 119 (K): N 119.425 119.425 119.158 0.267 RESID 119 (K): HA 4.043 4.043 4.031 0.012 RESID 119 (K): C 178.586 178.586 179.031 -0.445 RESID 119 (K): CA 59.138 59.138 59.407 -0.269 RESID 119 (K): CB 32.884 32.884 32.484 0.400 RESID 120 (H): N 114.200 114.200 116.306 -2.106 RESID 120 (H): HA 5.122 5.122 4.873 0.249 RESID 120 (H): C 175.955 175.955 177.309 -1.354 RESID 120 (H): CA 56.461 56.461 55.771 0.690 RESID 120 (H): CB 31.124 31.124 29.396 1.728 RESID 121 (R): N 122.648 122.648 122.559 0.089 RESID 121 (R): HA 4.262 4.262 4.163 0.099 RESID 121 (R): C 177.934 177.934 177.963 -0.029 RESID 121 (R): CA 61.263 61.263 59.262 2.001 RESID 121 (R): CB 30.398 30.398 29.259 1.139 RESID 122 (S): N 112.283 112.283 114.024 -1.741 RESID 122 (S): HA 4.101 4.101 4.297 -0.196 RESID 122 (S): C 176.528 176.528 176.157 0.371 RESID 122 (S): CA 61.974 61.974 61.690 0.284 RESID 122 (S): CB 62.389 62.389 63.129 -0.740 RESID 123 (H): N 121.322 121.322 119.979 1.343 RESID 123 (H): HA 4.086 4.086 4.320 -0.234 RESID 123 (H): C 177.890 177.890 177.608 0.282 RESID 123 (H): CA 59.262 59.262 58.919 0.343 RESID 123 (H): CB 29.235 29.235 29.190 0.045 RESID 124 (W): N 120.217 120.217 121.085 -0.868 RESID 124 (W): HA 4.188 4.188 3.850 0.338 RESID 124 (W): C 178.275 178.275 178.407 -0.132 RESID 124 (W): CA 60.368 60.368 59.981 0.387 RESID 124 (W): CB 29.688 29.688 29.042 0.646 RESID 125 (K): N 117.737 117.737 116.180 1.557 RESID 125 (K): HA 4.085 4.085 4.104 -0.019 RESID 125 (K): C 176.317 176.317 177.744 -1.427 RESID 125 (K): CA 58.549 58.549 58.323 0.226 RESID 125 (K): CB 32.244 32.244 31.772 0.472 RESID 126 (S): N 111.437 111.437 113.492 -2.055 RESID 126 (S): HA 4.404 4.404 4.505 -0.101 RESID 126 (S): C 174.663 174.663 174.451 0.212 RESID 126 (S): CA 58.816 58.816 58.592 0.224 RESID 126 (S): CB 64.064 64.064 63.798 0.266 RESID 127 (Q): N 121.065 121.065 120.277 0.788 RESID 127 (Q): HA 4.143 4.143 4.526 -0.383 RESID 127 (Q): C 175.675 175.675 175.536 0.139 RESID 127 (Q): CA 54.598 54.598 55.480 -0.882 RESID 127 (Q): CB 29.016 29.016 30.284 -1.268 RESID 128 (Q): N 122.790 122.790 119.039 3.751 RESID 128 (Q): HA 4.168 4.168 4.354 -0.186 RESID 128 (Q): C 176.252 176.252 178.372 -2.120 RESID 128 (Q): CA 56.279 56.279 55.605 0.674 RESID 128 (Q): CB 29.123 29.123 29.294 -0.171 RESID 129 (L): N 125.901 125.901 116.222 9.679 RESID 129 (L): HA 4.393 4.393 4.021 0.372 RESID 129 (L): C 177.327 177.327 176.963 0.364 RESID 129 (L): CA 54.367 54.367 57.233 -2.866 RESID 129 (L): CB 43.272 43.272 40.817 2.455 RESID 130 (D): N 123.337 123.337 119.572 3.765 RESID 130 (D): HA 4.527 4.527 4.264 0.263 RESID 130 (D): C 177.425 177.425 177.647 -0.222 RESID 130 (D): CA 55.088 55.088 57.020 -1.932 RESID 130 (D): CB 41.968 41.968 40.370 1.598 RESID 131 (S): N 117.891 117.891 113.086 4.805 RESID 131 (S): HA 4.202 4.202 3.992 0.210 RESID 131 (S): C 174.632 174.632 173.863 0.769 RESID 131 (S): CA 60.465 60.465 60.276 0.189 RESID 131 (S): CB 63.170 63.170 63.516 -0.346 RESID 132 (N): N 118.046 118.046 114.001 4.045 RESID 132 (N): HA 4.672 4.672 4.724 -0.052 RESID 132 (N): C 174.753 174.753 174.842 -0.089 RESID 132 (N): CA 53.673 53.673 52.779 0.894 RESID 132 (N): CB 38.334 38.334 41.664 -3.330 RESID 133 (V): N 121.404 121.404 118.490 2.914 RESID 133 (V): HA 3.787 3.787 3.432 0.355 RESID 133 (V): C 174.893 174.893 174.237 0.656 RESID 133 (V): CA 62.549 62.549 63.968 -1.419 RESID 133 (V): CB 31.879 31.879 29.910 1.969 RESID 134 (T): N 123.751 123.751 117.413 6.338 RESID 134 (T): HA 4.231 4.231 4.487 -0.256 RESID 134 (T): C 173.798 173.798 173.411 0.387 RESID 134 (T): CA 60.795 60.795 61.780 -0.985 RESID 134 (T): CB 69.548 69.548 69.836 -0.288 RESID 135 (M): N 126.730 126.730 124.049 2.681 RESID 135 (M): HA 3.330 3.330 3.899 -0.569 RESID 135 (M): C 172.995 172.995 173.802 -0.807 RESID 135 (M): CA 53.714 53.714 52.337 1.377 RESID 135 (M): CB 32.175 32.175 33.204 -1.029 RESID 136 (P): HA 4.071 4.071 4.260 -0.189 RESID 136 (P): C 175.496 175.496 175.786 -0.290 RESID 136 (P): CA 61.536 61.536 62.482 -0.946 RESID 136 (P): CB 30.477 30.477 31.610 -1.133 RESID 137 (K): N 120.647 120.647 122.617 -1.970 RESID 137 (K): HA 4.252 4.252 4.186 0.066 RESID 137 (K): C 179.964 179.964 178.175 1.789 RESID 137 (K): CA 56.651 56.651 57.366 -0.715 RESID 137 (K): CB 32.293 32.293 32.729 -0.436 RESID 138 (S): N 118.929 118.929 116.398 2.531 RESID 138 (S): HA 4.170 4.170 4.388 -0.218 RESID 138 (S): C 175.171 175.171 175.098 0.073 RESID 138 (S): CA 63.324 63.324 61.031 2.293 RESID 138 (S): CB 62.860 62.860 63.121 -0.261 RESID 139 (E): N 117.137 117.137 117.592 -0.455 RESID 139 (E): HA 4.372 4.372 4.233 0.139 RESID 139 (E): C 175.738 175.738 176.885 -1.147 RESID 139 (E): CA 57.543 57.543 56.906 0.637 RESID 139 (E): CB 28.801 28.801 28.907 -0.106 RESID 140 (D): N 121.275 121.275 120.318 0.957 RESID 140 (D): HA 4.626 4.626 4.884 -0.258 RESID 140 (D): C 173.775 173.775 176.474 -2.699 RESID 140 (D): CA 52.445 52.445 52.237 0.208 RESID 140 (D): CB 39.864 39.864 41.119 -1.255 RESID 141 (E): N 127.790 127.790 122.234 5.556 RESID 141 (E): HA 2.317 2.317 3.961 -1.644 RESID 141 (E): C 177.695 177.695 178.230 -0.535 RESID 141 (E): CA 59.241 59.241 59.907 -0.666 RESID 141 (E): CB 29.779 29.779 28.814 0.965 RESID 142 (E): N 116.405 116.405 119.992 -3.587 RESID 142 (E): HA 3.921 3.921 4.021 -0.100 RESID 142 (E): C 179.454 179.454 179.280 0.174 RESID 142 (E): CA 58.891 58.891 58.495 0.396 RESID 142 (E): CB 29.018 29.018 29.028 -0.010 RESID 143 (G): N 108.715 108.715 106.853 1.862 RESID 143 (G): C 177.624 177.624 175.611 2.013 RESID 143 (G): CA 47.291 47.291 46.385 0.906 RESID 144 (W): N 123.257 123.257 122.910 0.347 RESID 144 (W): HA 4.178 4.178 4.422 -0.244 RESID 144 (W): C 178.411 178.411 178.294 0.117 RESID 144 (W): CA 61.970 61.970 60.685 1.285 RESID 144 (W): CB 30.110 30.110 29.493 0.617 RESID 145 (K): N 119.430 119.430 119.986 -0.556 RESID 145 (K): HA 3.467 3.467 3.860 -0.393 RESID 145 (K): C 177.648 177.648 178.810 -1.162 RESID 145 (K): CA 61.396 61.396 59.972 1.424 RESID 145 (K): CB 32.320 32.320 32.246 0.074 RESID 146 (K): N 116.685 116.685 118.108 -1.423 RESID 146 (K): HA 3.753 3.753 3.994 -0.241 RESID 146 (K): C 179.491 179.491 178.710 0.781 RESID 146 (K): CA 59.467 59.467 59.124 0.343 RESID 146 (K): CB 32.554 32.554 32.311 0.243 RESID 147 (F): N 122.791 122.791 120.444 2.347 RESID 147 (F): HA 4.148 4.148 4.249 -0.101 RESID 147 (F): C 175.416 175.416 177.167 -1.751 RESID 147 (F): CA 61.782 61.782 61.278 0.504 RESID 147 (F): CB 40.396 40.396 39.428 0.968 RESID 148 (C): N 113.276 113.276 117.514 -4.238 RESID 148 (C): HA 4.021 4.021 4.617 -0.596 RESID 148 (C): C 175.146 175.146 176.808 -1.662 RESID 148 (C): CA 62.265 62.265 61.901 0.364 RESID 148 (C): CB 27.880 27.880 28.697 -0.817 RESID 149 (L): N 112.756 112.756 119.008 -6.252 RESID 149 (L): HA 4.218 4.218 4.448 -0.230 RESID 149 (L): C 177.534 177.534 177.467 0.067 RESID 149 (L): CA 54.252 54.252 53.629 0.623 RESID 149 (L): CB 41.974 41.974 40.544 1.430 RESID 150 (G): N 107.092 107.092 107.441 -0.349 RESID 150 (G): C 173.375 173.375 174.688 -1.313 RESID 150 (G): CA 44.666 44.666 46.083 -1.417 RESID 151 (E): N 118.364 118.364 119.311 -0.947 RESID 152 (K): HA 4.106 4.106 4.105 0.001 RESID 152 (K): C 178.231 178.231 179.037 -0.806 RESID 152 (K): CA 58.885 58.885 58.844 0.041 RESID 152 (K): CB 32.213 32.213 32.062 0.151 RESID 153 (L): N 119.657 119.657 120.450 -0.793 RESID 153 (L): HA 4.385 4.385 3.941 0.444 RESID 153 (L): C 178.463 178.463 178.476 -0.013 RESID 153 (L): CA 56.188 56.188 57.928 -1.740 RESID 153 (L): CB 42.157 42.157 41.251 0.906 RESID 154 (C): N 116.158 116.158 115.028 1.130 RESID 154 (C): HA 4.548 4.548 4.369 0.179 RESID 154 (C): C 174.526 174.526 175.377 -0.851 RESID 154 (C): CA 60.472 60.472 58.593 1.879 RESID 154 (C): CB 27.945 27.945 26.835 1.110 RESID 155 (A): N 124.147 124.147 120.699 3.448 RESID 155 (A): HA 4.380 4.380 4.403 -0.023 RESID 155 (A): C 177.391 177.391 176.066 1.325 RESID 155 (A): CA 52.727 52.727 52.128 0.599 RESID 155 (A): CB 19.354 19.354 18.618 0.736 RESID 156 (D): N 119.603 119.603 118.902 0.701 RESID 156 (D): HA 4.608 4.608 4.545 0.063 RESID 156 (D): C 176.796 176.796 177.346 -0.550 RESID 156 (D): CA 54.630 54.630 54.841 -0.211 RESID 156 (D): CB 41.169 41.169 42.308 -1.139 RESID 157 (G): N 109.205 109.205 110.652 -1.447 RESID 157 (G): C 173.865 173.865 173.931 -0.066 RESID 157 (G): CA 45.414 45.414 45.758 -0.344 RESID 158 (A): N 123.588 123.588 122.703 0.885 RESID 158 (A): HA 4.371 4.371 4.410 -0.039 RESID 158 (A): C 177.642 177.642 175.510 2.132 RESID 158 (A): CA 52.464 52.464 52.258 0.206 RESID 158 (A): CB 19.364 19.364 19.740 -0.376 RESID 159 (V): N 118.925 118.925 122.518 -3.593 RESID 159 (V): HA 4.172 4.172 3.974 0.198 RESID 159 (V): C 176.331 176.331 174.675 1.656 RESID 159 (V): CA 62.091 62.091 63.822 -1.731 RESID 159 (V): CB 32.935 32.935 30.966 1.969 RESID 160 (G): N 112.655 112.655 117.616 -4.961 RESID 160 (G): C 171.620 171.620 173.285 -1.665 RESID 160 (G): CA 44.473 44.473 45.485 -1.012 RESID 161 (P): HA 4.422 4.422 4.304 0.118 RESID 161 (P): C 176.808 176.808 176.513 0.295 RESID 161 (P): CA 63.101 63.101 63.436 -0.335 RESID 161 (P): CB 32.203 32.203 31.678 0.525 RESID 162 (A): N 124.348 124.348 121.549 2.799 RESID 162 (A): HA 4.380 4.380 4.072 0.308 RESID 162 (A): C 178.026 178.026 176.419 1.607 RESID 162 (A): CA 52.450 52.450 52.751 -0.301 RESID 162 (A): CB 19.240 19.240 17.883 1.357 RESID 163 (T): N 113.128 113.128 114.980 -1.852 RESID 163 (T): HA 4.328 4.328 4.328 -0.000 RESID 163 (T): C 174.355 174.355 175.026 -0.671 RESID 163 (T): CA 61.670 61.670 62.747 -1.077 RESID 163 (T): CB 69.971 69.971 69.560 0.411 RESID 164 (N): N 120.319 120.319 119.190 1.129 RESID 164 (N): HA 4.697 4.697 4.544 0.153 RESID 164 (N): C 174.988 174.988 175.512 -0.524 RESID 164 (N): CA 53.427 53.427 53.881 -0.454 RESID 164 (N): CB 38.927 38.927 38.354 0.573 RESID 165 (E): N 120.868 120.868 117.327 3.541 RESID 165 (E): HA 4.289 4.289 4.283 0.006 RESID 165 (E): C 176.177 176.177 176.094 0.083 RESID 165 (E): CA 56.577 56.577 55.683 0.894 RESID 165 (E): CB 30.417 30.417 28.772 1.645 RESID 166 (S): N 117.833 117.833 118.632 -0.799 RESID 166 (S): HA 4.740 4.740 4.318 0.422 RESID 166 (S): C 172.694 172.694 174.091 -1.397 RESID 166 (S): CA 56.198 56.198 58.517 -2.319 RESID 166 (S): CB 63.407 63.407 62.712 0.695 RESID 167 (P): HA 4.429 4.429 4.286 0.143 RESID 167 (P): C 177.265 177.265 176.883 0.382 RESID 167 (P): CA 63.422 63.422 63.583 -0.161 RESID 167 (P): CB 32.082 32.082 32.324 -0.242 RESID 168 (G): N 108.837 108.837 104.586 4.251 RESID 168 (G): C 173.590 173.590 173.197 0.393 RESID 168 (G): CA 45.059 45.059 44.745 0.314 RESID 169 (I): N 119.691 119.691 121.156 -1.465 RESID 169 (I): HA 4.001 4.001 4.397 -0.396 RESID 169 (I): C 175.275 175.275 175.335 -0.060 RESID 169 (I): CA 60.878 60.878 61.534 -0.656 RESID 169 (I): CB 38.625 38.625 40.094 -1.469 RESID 170 (D): N 124.583 124.583 117.185 7.398 RESID 170 (D): HA 4.552 4.552 4.479 0.073 RESID 170 (D): C 176.515 176.515 175.327 1.188 RESID 170 (D): CA 53.250 53.250 54.373 -1.123 RESID 170 (D): CB 40.985 40.985 40.056 0.929 RESID 171 (Y): N 122.414 122.414 119.055 3.359 RESID 171 (Y): HA 4.135 4.135 4.280 -0.145 RESID 171 (Y): C 177.214 177.214 177.001 0.213 RESID 171 (Y): CA 58.577 58.577 59.688 -1.111 RESID 171 (Y): CB 36.911 36.911 38.168 -1.257 RESID 172 (V): N 120.335 120.335 117.963 2.372 RESID 172 (V): HA 3.829 3.829 3.968 -0.139 RESID 172 (V): CA 64.861 64.861 63.161 1.700 RESID 172 (V): CB 31.768 31.768 29.357 2.411 RESID 173 (Q): N 118.304 118.304 114.556 3.748 RESID 173 (Q): HA 4.200 4.200 4.337 -0.137 RESID 173 (Q): CA 57.939 57.939 56.189 1.750 RESID 173 (Q): CB 29.689 29.689 27.516 2.173 RESID 174 (I): N 114.015 114.015 119.806 -5.791 RESID 174 (I): HA 4.394 4.394 4.177 0.217 RESID 174 (I): C 175.688 175.688 175.954 -0.266 RESID 174 (I): CA 61.928 61.928 61.545 0.383 RESID 174 (I): CB 39.316 39.316 38.961 0.355 RESID 175 (G): N 112.321 112.321 109.038 3.283 RESID 175 (G): C 172.615 172.615 173.797 -1.182 RESID 175 (G): CA 44.282 44.282 45.591 -1.309 RESID 176 (F): N 122.188 122.188 124.857 -2.669 RESID 176 (F): HA 4.188 4.188 4.603 -0.415 RESID 176 (F): C 176.978 176.978 174.405 2.573 RESID 176 (F): CB 38.848 38.848 39.140 -0.292 RESID 178 (P): C 174.133 174.133 175.577 -1.444 RESID 178 (P): CA 61.575 61.575 63.343 -1.768 RESID 178 (P): CB 25.894 25.894 32.216 -6.322 RESID 179 (L): N 123.609 123.609 121.903 1.706 RESID 179 (L): HA 3.950 3.950 4.637 -0.687 RESID 179 (L): C 178.367 178.367 177.706 0.661 RESID 179 (L): CA 54.063 54.063 53.674 0.389 RESID 179 (L): CB 40.990 40.990 45.494 -4.504 RESID 180 (L): N 128.572 128.572 120.280 8.292 RESID 180 (L): HA 3.828 3.828 3.996 -0.168 RESID 180 (L): CA 58.807 58.807 57.961 0.846 RESID 180 (L): CB 40.276 40.276 41.361 -1.085 RESID 181 (S): C 174.642 174.642 176.026 -1.384 RESID 181 (S): CA 60.987 60.987 60.793 0.194 RESID 181 (S): CB 61.741 61.741 61.988 -0.247 RESID 182 (I): N 119.605 119.605 122.291 -2.686 RESID 182 (I): HA 4.149 4.149 3.757 0.392 RESID 182 (I): C 177.877 177.877 178.229 -0.352 RESID 182 (I): CA 64.361 64.361 64.569 -0.208 RESID 182 (I): CB 39.646 39.646 38.187 1.459 RESID 183 (V): N 110.797 110.797 119.090 -8.293 RESID 183 (V): HA 4.243 4.243 3.716 0.527 RESID 183 (V): C 179.893 179.893 178.229 1.664 RESID 183 (V): CA 65.075 65.075 66.242 -1.167 RESID 183 (V): CB 30.986 30.986 31.039 -0.053 RESID 184 (S): N 115.563 115.563 114.944 0.619 RESID 184 (S): HA 4.174 4.174 4.177 -0.003 RESID 184 (S): C 173.984 173.984 175.403 -1.419 RESID 184 (S): CA 62.253 62.253 60.849 1.404 RESID 184 (S): CB 63.338 63.338 63.242 0.096 RESID 185 (R): N 116.202 116.202 119.676 -3.474 RESID 185 (R): HA 4.243 4.243 4.295 -0.052 RESID 185 (R): C 176.021 176.021 175.991 0.030 RESID 185 (R): CA 56.203 56.203 55.967 0.236 RESID 185 (R): CB 31.515 31.515 30.776 0.740 RESID 186 (M): N 119.479 119.479 120.363 -0.884 RESID 186 (M): HA 4.416 4.416 4.384 0.032 RESID 186 (M): C 175.734 175.734 175.505 0.229 RESID 186 (M): CA 55.830 55.830 56.041 -0.211 RESID 186 (M): CB 34.738 34.738 33.292 1.446 RESID 187 (N): N 123.186 123.186 123.250 -0.064 RESID 187 (N): HA 4.750 4.750 4.653 0.097 RESID 187 (N): C 175.022 175.022 176.741 -1.719 RESID 187 (N): CA 51.625 51.625 53.529 -1.905 RESID 187 (N): CB 37.533 37.533 39.806 -2.273 RESID 188 (Q): N 117.929 117.929 123.565 -5.636 RESID 188 (Q): HA 3.893 3.893 4.062 -0.169 RESID 188 (Q): C 178.714 178.714 177.774 0.940 RESID 188 (Q): CA 59.063 59.063 59.671 -0.608 RESID 188 (Q): CB 28.347 28.347 28.718 -0.371 RESID 189 (A): N 123.962 123.962 120.821 3.141 RESID 189 (A): HA 4.044 4.044 4.215 -0.171 RESID 189 (A): C 180.198 180.198 179.471 0.727 RESID 189 (A): CA 55.111 55.111 55.125 -0.014 RESID 189 (A): CB 17.659 17.659 18.001 -0.342 RESID 190 (T): N 117.279 117.279 115.840 1.439 RESID 190 (T): HA 3.710 3.710 3.914 -0.204 RESID 190 (T): C 174.750 174.750 176.752 -2.002 RESID 190 (T): CA 67.393 67.393 66.288 1.105 RESID 190 (T): CB 68.105 68.105 68.666 -0.561 RESID 191 (V): N 122.239 122.239 120.803 1.436 RESID 191 (V): HA 3.186 3.186 3.727 -0.541 RESID 191 (V): C 176.882 176.882 177.361 -0.479 RESID 191 (V): CA 67.527 67.527 66.156 1.371 RESID 191 (V): CB 32.123 32.123 31.814 0.309 RESID 192 (T): N 111.894 111.894 114.394 -2.500 RESID 192 (T): HA 3.459 3.459 4.036 -0.577 RESID 192 (T): C 175.666 175.666 176.492 -0.826 RESID 192 (T): CA 67.533 67.533 67.190 0.343 RESID 192 (T): CB 68.248 68.248 68.587 -0.339 RESID 193 (S): N 118.686 118.686 117.922 0.764 RESID 193 (S): HA 3.713 3.713 4.209 -0.496 RESID 193 (S): C 173.226 173.226 176.291 -3.065 RESID 193 (S): CA 62.746 62.746 61.530 1.216 RESID 193 (S): CB 68.162 68.162 62.824 5.338 RESID 194 (V): N 120.000 120.000 122.876 -2.876 RESID 194 (V): HA 2.900 2.900 3.747 -0.847 RESID 194 (V): C 177.845 177.845 177.176 0.669 RESID 194 (V): CA 66.958 66.958 66.523 0.435 RESID 194 (V): CB 30.114 30.114 31.872 -1.758 RESID 195 (L): N 120.329 120.329 118.686 1.643 RESID 195 (L): HA 3.821 3.821 3.991 -0.170 RESID 195 (L): C 178.974 178.974 178.277 0.697 RESID 195 (L): CA 58.551 58.551 57.268 1.283 RESID 195 (L): CB 41.636 41.636 41.673 -0.037 RESID 196 (E): N 122.806 122.806 119.852 2.954 RESID 196 (E): HA 4.399 4.399 4.004 0.395 RESID 196 (E): C 178.134 178.134 178.741 -0.607 RESID 196 (E): CA 59.992 59.992 59.488 0.504 RESID 196 (E): CB 28.155 28.155 29.533 -1.378 RESID 197 (Y): N 120.410 120.410 120.367 0.043 RESID 197 (Y): HA 4.657 4.657 4.286 0.371 RESID 197 (Y): C 179.872 179.872 177.744 2.128 RESID 197 (Y): CA 57.821 57.821 60.437 -2.616 RESID 197 (Y): CB 36.786 36.786 38.484 -1.698 RESID 198 (L): N 117.434 117.434 118.962 -1.528 RESID 198 (L): HA 4.226 4.226 3.406 0.820 RESID 198 (L): C 179.537 179.537 178.975 0.562 RESID 198 (L): CA 57.633 57.633 57.973 -0.340 RESID 198 (L): CB 40.866 40.866 41.147 -0.281 RESID 199 (S): N 117.148 117.148 114.609 2.539 RESID 199 (S): HA 4.345 4.345 4.061 0.284 RESID 199 (S): C 177.663 177.663 176.639 1.024 RESID 199 (S): CA 62.939 62.939 61.946 0.993 RESID 199 (S): CB 62.782 62.782 62.925 -0.143 RESID 200 (N): N 122.493 122.493 119.651 2.842 RESID 200 (N): HA 4.533 4.533 4.564 -0.031 RESID 200 (N): C 178.804 178.804 177.213 1.591 RESID 200 (N): CA 55.638 55.638 55.665 -0.027 RESID 200 (N): CB 36.952 36.952 38.565 -1.613 RESID 201 (W): N 122.614 122.614 119.705 2.909 RESID 201 (W): HA 4.282 4.282 4.335 -0.053 RESID 201 (W): C 177.974 177.974 177.171 0.803 RESID 201 (W): CA 61.575 61.575 60.360 1.215 RESID 201 (W): CB 29.515 29.515 30.334 -0.819 RESID 202 (F): N 117.552 117.552 116.244 1.308 RESID 202 (F): HA 4.523 4.523 4.006 0.517 RESID 202 (F): C 176.984 176.984 174.449 2.535 RESID 202 (F): CA 55.453 55.453 59.763 -4.310 RESID 202 (F): CB 34.368 34.368 37.526 -3.158 RESID 203 (G): N 105.565 105.565 106.203 -0.638 RESID 203 (G): C 173.537 173.537 174.167 -0.630 RESID 203 (G): CA 46.927 46.927 45.815 1.112 RESID 204 (E): N 114.625 114.625 119.362 -4.737 RESID 204 (E): HA 4.474 4.474 4.051 0.423 RESID 204 (E): C 175.819 175.819 175.562 0.257 RESID 204 (E): CA 55.343 55.343 57.320 -1.977 RESID 204 (E): CB 31.802 31.802 29.424 2.377 RESID 205 (R): N 120.645 120.645 119.821 0.824 RESID 205 (R): HA 4.474 4.474 4.248 0.226 RESID 205 (R): C 173.825 173.825 175.257 -1.432 RESID 205 (R): CA 54.214 54.214 55.885 -1.671 RESID 205 (R): CB 32.010 32.010 29.072 2.938 RESID 206 (D): N 116.772 116.772 121.862 -5.090 RESID 206 (D): HA 4.815 4.815 4.114 0.701 RESID 206 (D): C 175.551 175.551 176.866 -1.315 RESID 206 (D): CA 52.886 52.886 54.307 -1.421 RESID 206 (D): CB 42.347 42.347 40.858 1.489 RESID 207 (F): N 119.579 119.579 117.901 1.678 RESID 207 (F): HA 4.032 4.032 4.163 -0.131 RESID 207 (F): C 174.703 174.703 173.894 0.809 RESID 207 (F): CA 60.171 60.171 58.478 1.693 RESID 207 (F): CB 40.892 40.892 37.472 3.420 RESID 208 (T): N 116.552 116.552 119.062 -2.510 RESID 208 (T): HA 4.891 4.891 3.420 1.471 RESID 208 (T): C 173.413 173.413 174.684 -1.271 RESID 208 (T): CA 57.953 57.953 62.024 -4.071 RESID 208 (T): CB 70.342 70.342 69.401 0.941 RESID 209 (P): HA 4.251 4.251 4.452 -0.201 RESID 209 (P): C 177.241 177.241 177.713 -0.472 RESID 209 (P): CA 65.267 65.267 64.548 0.719 RESID 209 (P): CB 32.154 32.154 31.893 0.261 RESID 210 (E): N 115.808 115.808 119.480 -3.672 RESID 210 (E): HA 3.852 3.852 4.076 -0.224 RESID 210 (E): C 179.293 179.293 178.719 0.574 RESID 210 (E): CA 61.174 61.174 58.814 2.360 RESID 210 (E): CB 28.343 28.343 28.972 -0.629 RESID 211 (L): N 117.946 117.946 121.311 -3.365 RESID 211 (L): HA 3.848 3.848 4.060 -0.212 RESID 211 (L): C 178.109 178.109 178.386 -0.277 RESID 211 (L): CA 57.588 57.588 57.849 -0.261 RESID 211 (L): CB 41.805 41.805 41.815 -0.010 RESID 212 (G): N 106.403 106.403 106.308 0.095 RESID 212 (G): C 174.564 174.564 175.877 -1.313 RESID 212 (G): CA 48.868 48.868 47.291 1.577 RESID 213 (R): N 118.309 118.309 121.474 -3.165 RESID 213 (R): HA 2.890 2.890 4.310 -1.420 RESID 213 (R): C 179.327 179.327 178.521 0.806 RESID 213 (R): CA 59.772 59.772 58.898 0.874 RESID 213 (R): CB 29.460 29.460 29.899 -0.439 RESID 214 (W): N 118.741 118.741 120.329 -1.588 RESID 214 (W): HA 3.958 3.958 4.535 -0.577 RESID 214 (W): C 178.237 178.237 178.153 0.084 RESID 214 (W): CA 62.810 62.810 60.561 2.249 RESID 214 (W): CB 30.051 30.051 29.500 0.551 RESID 215 (L): N 117.952 117.952 121.005 -3.053 RESID 215 (L): HA 4.011 4.011 3.840 0.171 RESID 215 (L): C 178.146 178.146 178.260 -0.114 RESID 215 (L): CA 58.689 58.689 58.225 0.464 RESID 215 (L): CB 42.080 42.080 41.748 0.332 RESID 216 (Y): N 117.989 117.989 117.011 0.978 RESID 216 (Y): HA 3.802 3.802 4.152 -0.350 RESID 216 (Y): C 176.129 176.129 177.371 -1.242 RESID 216 (Y): CA 62.616 62.616 61.751 0.865 RESID 216 (Y): CB 40.457 40.457 37.374 3.083 RESID 217 (A): N 119.701 119.701 122.037 -2.336 RESID 217 (A): HA 3.903 3.903 3.912 -0.009 RESID 217 (A): C 179.065 179.065 179.231 -0.166 RESID 217 (A): CA 55.265 55.265 54.493 0.772 RESID 217 (A): CB 20.303 20.303 17.566 2.737 RESID 218 (L): N 116.571 116.571 118.914 -2.343 RESID 218 (L): HA 4.018 4.018 3.910 0.108 RESID 218 (L): C 179.727 179.727 177.955 1.772 RESID 218 (L): CA 58.455 58.455 57.128 1.327 RESID 218 (L): CB 41.090 41.090 41.723 -0.633 RESID 219 (L): N 117.767 117.767 117.280 0.487 RESID 219 (L): HA 4.033 4.033 3.997 0.036 RESID 219 (L): C 179.957 179.957 179.573 0.384 RESID 219 (L): CA 58.289 58.289 57.770 0.519 RESID 219 (L): CB 41.198 41.198 41.627 -0.429 RESID 220 (A): N 120.157 120.157 122.179 -2.022 RESID 220 (A): HA 3.634 3.634 4.139 -0.505 RESID 220 (A): C 177.257 177.257 178.359 -1.102 RESID 220 (A): CA 54.629 54.629 54.538 0.091 RESID 220 (A): CB 17.526 17.526 18.694 -1.167 RESID 221 (C): N 112.095 112.095 114.330 -2.235 RESID 221 (C): HA 4.215 4.215 4.361 -0.146 RESID 221 (C): C 175.443 175.443 173.981 1.462 RESID 221 (C): CA 60.730 60.730 58.068 2.662 RESID 221 (C): CB 29.176 29.176 28.313 0.863 RESID 222 (L): N 123.837 123.837 122.445 1.392 RESID 222 (L): HA 4.443 4.443 4.508 -0.065 RESID 222 (L): C 176.700 176.700 175.688 1.012 RESID 222 (L): CA 55.541 55.541 54.893 0.648 RESID 222 (L): CB 43.127 43.127 43.904 -0.777 RESID 223 (E): N 127.156 127.156 122.177 4.979 RESID 223 (E): HA 4.287 4.287 4.566 -0.279 RESID 223 (E): C 175.048 175.048 175.418 -0.370 RESID 223 (E): CA 56.599 56.599 55.080 1.519 RESID 223 (E): CB 30.868 30.868 31.196 -0.328 RESID 224 (K): N 119.284 119.284 118.787 0.497 RESID 224 (K): HA 4.442 4.442 4.099 0.343 RESID 224 (K): C 175.151 175.151 174.208 0.943 RESID 224 (K): CA 54.211 54.211 56.542 -2.331 RESID 224 (K): CB 33.633 33.633 32.074 1.559 RESID 225 (P): HA 4.512 4.512 4.394 0.118 RESID 225 (P): C 175.713 175.713 176.286 -0.573 RESID 225 (P): CA 61.820 61.820 62.951 -1.131 RESID 225 (P): CB 34.313 34.313 32.157 2.156 RESID 226 (L): N 122.647 122.647 123.948 -1.301 RESID 226 (L): HA 4.365 4.365 4.346 0.019 RESID 226 (L): C 178.558 178.558 177.295 1.263 RESID 226 (L): CA 55.079 55.079 54.392 0.687 RESID 226 (L): CB 42.583 42.583 42.066 0.517 RESID 227 (L): N 125.533 125.533 125.589 -0.056 RESID 227 (L): HA 4.563 4.563 4.319 0.244 RESID 227 (L): C 176.406 176.406 176.795 -0.389 RESID 227 (L): CA 53.812 53.812 54.260 -0.448 RESID 227 (L): CB 40.202 40.202 41.709 -1.507 RESID 228 (P): HA 4.295 4.295 4.144 0.151 RESID 228 (P): C 179.449 179.449 178.767 0.682 RESID 228 (P): CA 66.350 66.350 65.975 0.375 RESID 228 (P): CB 31.957 31.957 31.761 0.196 RESID 229 (E): N 116.897 116.897 117.418 -0.521 RESID 229 (E): HA 4.121 4.121 4.140 -0.019 RESID 229 (E): C 178.771 178.771 178.648 0.123 RESID 229 (E): CA 59.886 59.886 59.421 0.465 RESID 229 (E): CB 28.516 28.516 28.980 -0.464 RESID 230 (A): N 121.490 121.490 122.789 -1.299 RESID 230 (A): HA 4.063 4.063 4.104 -0.041 RESID 230 (A): C 178.464 178.464 179.676 -1.212 RESID 230 (A): CA 54.786 54.786 55.050 -0.264 RESID 230 (A): CB 19.294 19.294 18.111 1.183 RESID 231 (H): N 118.035 118.035 117.675 0.360 RESID 231 (H): HA 4.003 4.003 4.378 -0.375 RESID 231 (H): C 176.548 176.548 177.863 -1.315 RESID 231 (H): CA 60.035 60.035 59.545 0.490 RESID 231 (H): CB 30.636 30.636 30.149 0.487 RESID 232 (S): N 111.430 111.430 116.214 -4.784 RESID 232 (S): HA 4.055 4.055 4.162 -0.107 RESID 232 (S): C 177.604 177.604 176.923 0.681 RESID 232 (S): CA 61.562 61.562 62.311 -0.749 RESID 232 (S): CB 62.659 62.659 63.284 -0.625 RESID 233 (L): N 121.487 121.487 121.254 0.233 RESID 233 (L): HA 4.124 4.124 4.057 0.067 RESID 233 (L): C 179.954 179.954 178.540 1.414 RESID 233 (L): CA 57.882 57.882 57.778 0.104 RESID 233 (L): CB 42.690 42.690 41.904 0.786 RESID 234 (I): N 113.730 113.730 115.826 -2.096 RESID 234 (I): HA 4.022 4.022 3.454 0.568 RESID 234 (I): C 177.628 177.628 177.655 -0.027 RESID 234 (I): CA 65.837 65.837 64.549 1.288 RESID 234 (I): CB 36.769 36.769 36.917 -0.148 RESID 235 (R): N 121.994 121.994 119.876 2.118 RESID 235 (R): HA 3.812 3.812 3.883 -0.071 RESID 235 (R): C 178.236 178.236 178.696 -0.460 RESID 235 (R): CA 60.358 60.358 59.889 0.469 RESID 236 (Q): N 119.391 119.391 117.194 2.197 RESID 236 (Q): HA 4.035 4.035 4.074 -0.039 RESID 236 (Q): C 178.759 178.759 178.809 -0.050 RESID 236 (Q): CA 58.802 58.802 58.925 -0.123 RESID 236 (Q): CB 28.119 28.119 28.393 -0.274 RESID 237 (L): N 121.178 121.178 116.290 4.888 RESID 237 (L): HA 4.347 4.347 4.156 0.191 RESID 237 (L): C 179.032 179.032 178.469 0.563 RESID 237 (L): CA 58.030 58.030 57.732 0.298 RESID 237 (L): CB 42.065 42.065 40.713 1.352 RESID 238 (A): N 121.754 121.754 122.321 -0.567 RESID 238 (A): HA 3.951 3.951 4.018 -0.067 RESID 238 (A): C 179.520 179.520 179.739 -0.219 RESID 238 (A): CA 55.894 55.894 54.719 1.175 RESID 238 (A): CB 18.162 18.162 18.265 -0.103 RESID 239 (R): N 118.120 118.120 116.153 1.967 RESID 239 (R): HA 4.010 4.010 4.113 -0.103 RESID 239 (R): C 179.055 179.055 178.555 0.500 RESID 239 (R): CA 59.883 59.883 58.570 1.313 RESID 239 (R): CB 29.546 29.546 29.931 -0.385 RESID 240 (R): N 121.372 121.372 119.359 2.013 RESID 240 (R): C 178.491 178.491 178.380 0.111 RESID 240 (R): CA 57.808 57.808 58.397 -0.589 RESID 241 (C): N 116.184 116.184 116.799 -0.615 RESID 241 (C): HA 4.178 4.178 4.046 0.132 RESID 241 (C): C 176.551 176.551 176.651 -0.100 RESID 241 (C): CA 64.845 64.845 63.203 1.642 RESID 241 (C): CB 27.364 27.364 26.840 0.524 RESID 242 (S): N 114.697 114.697 114.561 0.136 RESID 242 (S): HA 3.986 3.986 4.150 -0.164 RESID 242 (S): CA 62.000 62.000 62.032 -0.032 RESID 242 (S): CB 62.769 62.769 62.723 0.046 RESID 243 (E): N 122.380 122.380 121.206 1.174 RESID 243 (E): HA 4.023 4.023 4.072 -0.049 RESID 243 (E): C 179.484 179.484 178.766 0.718 RESID 243 (E): CA 59.394 59.394 59.057 0.337 RESID 243 (E): CB 30.009 30.009 29.550 0.459 RESID 244 (V): N 118.336 118.336 118.707 -0.371 RESID 244 (V): HA 3.723 3.723 3.577 0.146 RESID 244 (V): C 178.304 178.304 177.787 0.517 RESID 244 (V): CA 65.967 65.967 65.766 0.201 RESID 244 (V): CB 31.601 31.601 30.913 0.688 RESID 245 (R): N 120.212 120.212 117.865 2.347 RESID 245 (R): HA 3.728 3.728 3.940 -0.212 RESID 245 (R): C 177.255 177.255 177.416 -0.161 RESID 245 (R): CA 59.586 59.586 59.187 0.399 RESID 245 (R): CB 30.794 30.794 30.140 0.654 RESID 246 (L): N 116.383 116.383 116.559 -0.176 RESID 246 (L): HA 4.189 4.189 4.134 0.055 RESID 246 (L): C 178.279 178.279 177.908 0.371 RESID 246 (L): CA 56.764 56.764 56.048 0.716 RESID 246 (L): CB 42.330 42.330 42.209 0.121 RESID 247 (L): N 117.433 117.433 115.628 1.805 RESID 247 (L): HA 4.339 4.339 4.248 0.091 RESID 247 (L): C 177.930 177.930 177.573 0.357 RESID 247 (L): CA 55.024 55.024 54.914 0.110 RESID 247 (L): CB 42.254 42.254 42.038 0.217 RESID 248 (V): N 118.009 118.009 115.405 2.604 RESID 248 (V): HA 4.007 4.007 3.752 0.255 RESID 248 (V): C 176.093 176.093 175.913 0.180 RESID 248 (V): CA 62.753 62.753 63.678 -0.925 RESID 248 (V): CB 32.142 32.142 32.122 0.020 RESID 249 (D): N 123.889 123.889 121.381 2.508 RESID 249 (D): HA 4.639 4.639 4.525 0.114 RESID 249 (D): C 176.171 176.171 175.367 0.804 RESID 249 (D): CA 55.031 55.031 55.140 -0.109 RESID 249 (D): CB 42.089 42.089 41.474 0.615 RESID 250 (S): N 113.509 113.509 111.958 1.551 RESID 250 (S): HA 4.592 4.592 4.480 0.112 RESID 250 (S): C 174.673 174.673 173.451 1.222 RESID 250 (S): CA 57.626 57.626 57.557 0.069 RESID 250 (S): CB 64.536 64.536 64.538 -0.002 RESID 251 (K): N 123.089 123.089 119.568 3.521 RESID 251 (K): HA 4.065 4.065 4.280 -0.215 RESID 251 (K): C 175.837 175.837 177.308 -1.471 RESID 251 (K): CA 57.490 57.490 58.093 -0.602 RESID 251 (K): CB 32.100 32.100 32.377 -0.277 RESID 252 (D): N 117.431 117.431 115.384 2.047 RESID 252 (D): HA 4.624 4.624 4.536 0.088 RESID 252 (D): C 175.468 175.468 177.034 -1.566 RESID 252 (D): CA 54.110 54.110 54.163 -0.053 RESID 252 (D): CB 41.098 41.098 40.409 0.689 RESID 253 (D): N 122.247 122.247 119.434 2.813 RESID 253 (D): HA 4.452 4.452 4.171 0.281 RESID 253 (D): CA 55.120 55.120 56.558 -1.438 RESID 253 (D): CB 43.601 43.601 40.844 2.757 RESID 254 (E): N 126.031 126.031 116.313 9.718 RESID 254 (E): CA 58.628 58.628 57.068 1.560 RESID 254 (E): CB 29.695 29.695 30.188 -0.493 RESID 255 (R): N 119.113 119.113 120.014 -0.901 RESID 255 (R): HA 4.187 4.187 4.432 -0.245 RESID 255 (R): C 177.334 177.334 177.857 -0.523 RESID 255 (R): CA 58.540 58.540 57.639 0.901 RESID 256 (V): N 116.595 116.595 121.878 -5.283 RESID 256 (V): HA 3.325 3.325 3.765 -0.440 RESID 256 (V): CA 69.497 69.497 68.388 1.109 RESID 256 (V): CB 29.501 29.501 29.377 0.124 RESID 257 (P): HA 3.578 3.578 4.195 -0.617 RESID 257 (P): C 177.704 177.704 178.616 -0.912 RESID 257 (P): CA 66.171 66.171 66.653 -0.482 RESID 257 (P): CB 31.669 31.669 30.564 1.105 RESID 258 (A): N 117.252 117.252 120.787 -3.535 RESID 258 (A): HA 3.950 3.950 4.152 -0.202 RESID 258 (A): C 179.046 179.046 180.322 -1.276 RESID 258 (A): CA 55.122 55.122 55.059 0.062 RESID 258 (A): CB 21.015 21.015 18.212 2.803 RESID 259 (L): N 117.741 117.741 118.735 -0.994 RESID 259 (L): HA 3.759 3.759 3.864 -0.105 RESID 259 (L): C 178.676 178.676 179.382 -0.706 RESID 259 (L): CA 58.027 58.027 58.359 -0.332 RESID 259 (L): CB 41.256 41.256 41.782 -0.526 RESID 260 (N): N 116.085 116.085 117.894 -1.809 RESID 260 (N): HA 4.182 4.182 4.462 -0.280 RESID 260 (N): C 178.872 178.872 178.158 0.714 RESID 260 (N): CA 55.750 55.750 55.886 -0.136 RESID 260 (N): CB 37.615 37.615 38.226 -0.611 RESID 261 (L): N 122.547 122.547 121.680 0.867 RESID 261 (L): HA 4.163 4.163 4.212 -0.049 RESID 261 (L): C 176.074 176.074 178.525 -2.451 RESID 261 (L): CA 54.422 54.422 57.642 -3.220 RESID 261 (L): CB 41.084 41.084 41.334 -0.250 RESID 262 (L): N 118.924 118.924 119.975 -1.051 RESID 262 (L): HA 3.913 3.913 4.067 -0.154 RESID 262 (L): C 178.947 178.947 179.212 -0.265 RESID 262 (L): CA 58.994 58.994 57.853 1.141 RESID 262 (L): CB 42.038 42.038 41.061 0.977 RESID 263 (I): N 117.776 117.776 118.597 -0.821 RESID 263 (I): HA 3.429 3.429 3.800 -0.371 RESID 263 (I): C 178.496 178.496 177.419 1.077 RESID 263 (I): CA 66.981 66.981 64.409 2.572 RESID 263 (I): CB 39.130 39.130 37.364 1.766 RESID 264 (C): N 121.278 121.278 119.669 1.609 RESID 264 (C): HA 4.395 4.395 3.971 0.424 RESID 264 (C): C 176.124 176.124 176.693 -0.569 RESID 264 (C): CA 61.571 61.571 63.687 -2.116 RESID 264 (C): CB 25.955 25.955 27.371 -1.416 RESID 265 (L): N 118.506 118.506 120.877 -2.371 RESID 265 (L): HA 3.963 3.963 3.893 0.070 RESID 265 (L): C 180.274 180.274 178.569 1.705 RESID 265 (L): CA 58.427 58.427 58.102 0.325 RESID 265 (L): CB 40.785 40.785 42.045 -1.260 RESID 266 (V): N 118.351 118.351 119.182 -0.831 RESID 266 (V): HA 3.813 3.813 3.706 0.107 RESID 266 (V): CA 68.205 68.205 67.209 0.996 RESID 266 (V): CB 32.256 32.256 31.427 0.830 RESID 267 (S): N 112.360 112.360 113.858 -1.498 RESID 267 (S): HA 4.051 4.051 4.330 -0.279 RESID 267 (S): C 175.589 175.589 175.932 -0.343 RESID 267 (S): CA 60.618 60.618 61.106 -0.488 RESID 267 (S): CB 63.778 63.778 63.119 0.659 RESID 268 (R): N 116.867 116.867 119.360 -2.493 RESID 268 (R): HA 4.580 4.580 4.345 0.235 RESID 268 (R): C 177.681 177.681 178.608 -0.927 RESID 268 (R): CA 56.455 56.455 58.478 -2.023 RESID 268 (R): CB 31.050 31.050 30.936 0.114 RESID 269 (Y): N 119.113 119.113 121.158 -2.045 RESID 269 (Y): HA 4.297 4.297 4.115 0.182 RESID 269 (Y): C 175.992 175.992 176.992 -1.000 RESID 269 (Y): CA 61.927 61.927 61.410 0.517 RESID 269 (Y): CB 39.007 39.007 38.571 0.436 RESID 270 (F): N 113.253 113.253 115.753 -2.500 RESID 270 (F): HA 4.473 4.473 4.339 0.134 RESID 270 (F): C 175.642 175.642 175.311 0.331 RESID 270 (F): CA 59.203 59.203 59.096 0.107 RESID 270 (F): CB 38.372 38.372 39.454 -1.082 RESID 271 (D): N 112.615 112.615 113.507 -0.892 RESID 271 (D): HA 4.346 4.346 4.420 -0.074 RESID 271 (D): C 175.421 175.421 176.713 -1.292 RESID 271 (D): CA 56.329 56.329 55.324 1.005 RESID 271 (D): CB 39.489 39.489 39.098 0.391 RESID 272 (Q): N 118.604 118.604 120.249 -1.645 RESID 272 (Q): HA 4.756 4.756 4.255 0.501 RESID 272 (Q): C 176.580 176.580 176.902 -0.322 RESID 272 (Q): CA 52.056 52.056 55.814 -3.758 RESID 272 (Q): CB 26.224 26.224 27.512 -1.288 RESID 273 (R): N 120.769 120.769 121.194 -0.425 RESID 273 (R): HA 3.877 3.877 4.123 -0.246 RESID 273 (R): C 177.294 177.294 177.918 -0.624 RESID 273 (R): CA 59.150 59.150 57.688 1.462 RESID 273 (R): CB 30.249 30.249 29.494 0.755 RESID 274 (D): N 116.531 116.531 119.269 -2.738 RESID 274 (D): HA 4.394 4.394 4.554 -0.160 RESID 274 (D): C 176.287 176.287 176.425 -0.138 RESID 274 (D): CA 55.013 55.013 55.880 -0.867 RESID 274 (D): CB 38.743 38.743 40.803 -2.060 RESID 275 (L): N 119.449 119.449 118.572 0.877 RESID 275 (L): HA 4.422 4.422 4.544 -0.122 RESID 275 (L): C 175.775 175.775 176.069 -0.294 RESID 275 (L): CA 53.986 53.986 53.648 0.338 RESID 275 (L): CB 41.189 41.189 42.156 -0.967 RESID 276 (A): N 120.138 120.138 121.322 -1.184 RESID 276 (A): HA 4.193 4.193 4.392 -0.199 RESID 276 (A): C 178.151 178.151 176.967 1.184 RESID 276 (A): CA 52.193 52.193 53.089 -0.896 RESID 276 (A): CB 19.789 19.789 20.586 -0.797 RESID 277 (D): N 120.481 120.481 115.696 4.785 RESID 277 (D): HA 4.675 4.675 4.666 0.009 RESID 277 (D): C 175.832 175.832 175.146 0.686 RESID 277 (D): CA 54.497 54.497 53.652 0.845 RESID 277 (D): CB 41.128 41.128 39.351 1.777 RESID 278 (E): N 125.411 125.411 120.453 4.958 RESID 278 (E): HA 4.724 4.724 4.368 0.356 RESID 278 (E): C 174.468 174.468 175.810 -1.342 RESID 278 (E): CA 53.412 53.412 54.902 -1.490 RESID 278 (E): CB 30.265 30.265 29.268 0.997 RESID 279 (P): HA 4.401 4.401 4.402 -0.001 RESID 279 (P): C 176.774 176.774 177.013 -0.239 RESID 279 (P): CA 63.222 63.222 63.790 -0.568 RESID 279 (P): CB 32.237 32.237 32.087 0.150 RESID 280 (S): N 115.767 115.767 114.191 1.576 RESID 280 (S): HA 4.400 4.400 4.630 -0.230 RESID 280 (S): C 174.367 174.367 174.100 0.267 RESID 280 (S): CA 58.311 58.311 58.170 0.141 RESID 280 (S): CB 63.731 63.731 63.595 0.136 RESID 281 (L): N 123.948 123.948 119.090 4.858 RESID 281 (L): HA 4.376 4.376 3.926 0.450 RESID 281 (L): C 176.913 176.913 175.012 1.901 RESID 281 (L): CA 55.022 55.022 55.562 -0.540 RESID 281 (L): CB 42.499 42.499 40.519 1.980 RESID 282 (E): N 121.552 121.552 113.076 8.476 RESID 282 (E): HA 4.247 4.247 4.020 0.227 RESID 282 (E): C 174.914 174.914 175.962 -1.048 RESID 282 (E): CA 56.369 56.369 57.244 -0.875 RESID 282 (E): CB 30.657 30.657 27.882 2.775 N HA C CA CB H RESID 97 (S): 2.308 0.202 -1.437 -3.806 2.181 ----- RESID 98 (P): ----- 0.221 0.573 -1.524 0.686 ----- RESID 99 (T): 3.214 0.552 -0.130 -1.334 2.474 ----- RESID 100 (L): 1.185 -0.285 1.200 -0.037 0.156 ----- RESID 101 (Q): 0.644 -0.013 -0.698 0.452 -0.007 ----- RESID 102 (W): 2.389 -0.361 -0.007 3.010 0.434 ----- RESID 103 (Q): -0.991 -0.048 -1.033 1.029 -0.850 ----- RESID 104 (Q): -2.222 -0.082 1.323 0.080 -0.412 ----- RESID 105 (Q): 2.492 0.150 0.192 -0.257 -0.327 ----- RESID 106 (Q): -0.277 -0.259 1.812 -1.319 -2.545 ----- RESID 107 (V): 5.097 -0.374 -0.510 2.227 1.254 ----- RESID 108 (A): -0.432 0.231 1.226 -0.030 -0.493 ----- RESID 109 (Q): -0.481 0.063 0.550 0.169 -0.124 ----- RESID 110 (F): -0.770 0.325 -0.315 -0.880 0.669 ----- RESID 111 (S): -0.561 -0.446 0.689 -0.091 -0.126 ----- RESID 112 (T): -0.613 -0.199 -0.612 0.880 -0.202 ----- RESID 113 (V): 5.314 0.071 0.721 0.708 0.926 ----- RESID 114 (R): 0.065 -0.483 0.482 0.850 1.028 ----- RESID 115 (Q): 1.310 0.022 0.422 1.099 0.272 ----- RESID 116 (N): 1.089 0.032 0.479 -0.077 -0.976 ----- RESID 117 (V): 4.308 -0.090 1.241 1.063 -0.375 ----- RESID 118 (N): -0.484 -0.100 1.112 0.694 0.539 ----- RESID 119 (K): 0.267 0.012 -0.445 -0.269 0.400 ----- RESID 120 (H): -2.106 0.249 -1.354 0.690 1.728 ----- RESID 121 (R): 0.089 0.099 -0.029 2.001 1.139 ----- RESID 122 (S): -1.741 -0.196 0.371 0.284 -0.740 ----- RESID 123 (H): 1.343 -0.234 0.282 0.343 0.045 ----- RESID 124 (W): -0.868 0.338 -0.132 0.387 0.646 ----- RESID 125 (K): 1.557 -0.019 -1.427 0.226 0.472 ----- RESID 126 (S): -2.055 -0.101 0.212 0.224 0.266 ----- RESID 127 (Q): 0.788 -0.383 0.139 -0.882 -1.268 ----- RESID 128 (Q): 3.751 -0.186 -2.120 0.674 -0.171 ----- RESID 129 (L): 9.679 0.372 0.364 -2.866 2.455 ----- RESID 130 (D): 3.765 0.263 -0.222 -1.932 1.598 ----- RESID 131 (S): 4.805 0.210 0.769 0.189 -0.346 ----- RESID 132 (N): 4.045 -0.052 -0.089 0.894 -3.330 ----- RESID 133 (V): 2.914 0.355 0.656 -1.419 1.969 ----- RESID 134 (T): 6.338 -0.256 0.387 -0.985 -0.288 ----- RESID 135 (M): 2.681 -0.569 -0.807 1.377 -1.029 ----- RESID 136 (P): ----- -0.189 -0.290 -0.946 -1.133 ----- RESID 137 (K): -1.970 0.066 1.789 -0.715 -0.436 ----- RESID 138 (S): 2.531 -0.218 0.073 2.293 -0.261 ----- RESID 139 (E): -0.455 0.139 -1.147 0.637 -0.106 ----- RESID 140 (D): 0.957 -0.258 -2.699 0.208 -1.255 ----- RESID 141 (E): 5.556 -1.644 -0.535 -0.666 0.965 ----- RESID 142 (E): -3.587 -0.100 0.174 0.396 -0.010 ----- RESID 143 (G): 1.862 ----- 2.013 0.906 ----- ----- RESID 144 (W): 0.347 -0.244 0.117 1.285 0.617 ----- RESID 145 (K): -0.556 -0.393 -1.162 1.424 0.074 ----- RESID 146 (K): -1.423 -0.241 0.781 0.343 0.243 ----- RESID 147 (F): 2.347 -0.101 -1.751 0.504 0.968 ----- RESID 148 (C): -4.238 -0.596 -1.662 0.364 -0.817 ----- RESID 149 (L): -6.252 -0.230 0.067 0.623 1.430 ----- RESID 150 (G): -0.349 ----- -1.313 -1.417 ----- ----- RESID 151 (E): -0.947 ----- ----- ----- ----- ----- RESID 152 (K): ----- 0.001 -0.806 0.041 0.151 ----- RESID 153 (L): -0.793 0.444 -0.013 -1.740 0.906 ----- RESID 154 (C): 1.130 0.179 -0.851 1.879 1.110 ----- RESID 155 (A): 3.448 -0.023 1.325 0.599 0.736 ----- RESID 156 (D): 0.701 0.063 -0.550 -0.211 -1.139 ----- RESID 157 (G): -1.447 ----- -0.066 -0.344 ----- ----- RESID 158 (A): 0.885 -0.039 2.132 0.206 -0.376 ----- RESID 159 (V): -3.593 0.198 1.656 -1.731 1.969 ----- RESID 160 (G): -4.961 ----- -1.665 -1.012 ----- ----- RESID 161 (P): ----- 0.118 0.295 -0.335 0.525 ----- RESID 162 (A): 2.799 0.308 1.607 -0.301 1.357 ----- RESID 163 (T): -1.852 -0.000 -0.671 -1.077 0.411 ----- RESID 164 (N): 1.129 0.153 -0.524 -0.454 0.573 ----- RESID 165 (E): 3.541 0.006 0.083 0.894 1.645 ----- RESID 166 (S): -0.799 0.422 -1.397 -2.319 0.695 ----- RESID 167 (P): ----- 0.143 0.382 -0.161 -0.242 ----- RESID 168 (G): 4.251 ----- 0.393 0.314 ----- ----- RESID 169 (I): -1.465 -0.396 -0.060 -0.656 -1.469 ----- RESID 170 (D): 7.398 0.073 1.188 -1.123 0.929 ----- RESID 171 (Y): 3.359 -0.145 0.213 -1.111 -1.257 ----- RESID 172 (V): 2.372 -0.139 ----- 1.700 2.411 ----- RESID 173 (Q): 3.748 -0.137 ----- 1.750 2.173 ----- RESID 174 (I): -5.791 0.217 -0.266 0.383 0.355 ----- RESID 175 (G): 3.283 ----- -1.182 -1.309 ----- ----- RESID 176 (F): -2.669 -0.415 2.573 ----- -0.292 ----- RESID 178 (P): ----- ----- -1.444 -1.768 -6.322 ----- RESID 179 (L): 1.706 -0.687 0.661 0.389 -4.504 ----- RESID 180 (L): 8.292 -0.168 ----- 0.846 -1.085 ----- RESID 181 (S): ----- ----- -1.384 0.194 -0.247 ----- RESID 182 (I): -2.686 0.392 -0.352 -0.208 1.459 ----- RESID 183 (V): -8.293 0.527 1.664 -1.167 -0.053 ----- RESID 184 (S): 0.619 -0.003 -1.419 1.404 0.096 ----- RESID 185 (R): -3.474 -0.052 0.030 0.236 0.740 ----- RESID 186 (M): -0.884 0.032 0.229 -0.211 1.446 ----- RESID 187 (N): -0.064 0.097 -1.719 -1.905 -2.273 ----- RESID 188 (Q): -5.636 -0.169 0.940 -0.608 -0.371 ----- RESID 189 (A): 3.141 -0.171 0.727 -0.014 -0.342 ----- RESID 190 (T): 1.439 -0.204 -2.002 1.105 -0.561 ----- RESID 191 (V): 1.436 -0.541 -0.479 1.371 0.309 ----- RESID 192 (T): -2.500 -0.577 -0.826 0.343 -0.339 ----- RESID 193 (S): 0.764 -0.496 -3.065 1.216 5.338 ----- RESID 194 (V): -2.876 -0.847 0.669 0.435 -1.758 ----- RESID 195 (L): 1.643 -0.170 0.697 1.283 -0.037 ----- RESID 196 (E): 2.954 0.395 -0.607 0.504 -1.378 ----- RESID 197 (Y): 0.043 0.371 2.128 -2.616 -1.698 ----- RESID 198 (L): -1.528 0.820 0.562 -0.340 -0.281 ----- RESID 199 (S): 2.539 0.284 1.024 0.993 -0.143 ----- RESID 200 (N): 2.842 -0.031 1.591 -0.027 -1.613 ----- RESID 201 (W): 2.909 -0.053 0.803 1.215 -0.819 ----- RESID 202 (F): 1.308 0.517 2.535 -4.310 -3.158 ----- RESID 203 (G): -0.638 ----- -0.630 1.112 ----- ----- RESID 204 (E): -4.737 0.423 0.257 -1.977 2.377 ----- RESID 205 (R): 0.824 0.226 -1.432 -1.671 2.938 ----- RESID 206 (D): -5.090 0.701 -1.315 -1.421 1.489 ----- RESID 207 (F): 1.678 -0.131 0.809 1.693 3.420 ----- RESID 208 (T): -2.510 1.471 -1.271 -4.071 0.941 ----- RESID 209 (P): ----- -0.201 -0.472 0.719 0.261 ----- RESID 210 (E): -3.672 -0.224 0.574 2.360 -0.629 ----- RESID 211 (L): -3.365 -0.212 -0.277 -0.261 -0.010 ----- RESID 212 (G): 0.095 ----- -1.313 1.577 ----- ----- RESID 213 (R): -3.165 -1.420 0.806 0.874 -0.439 ----- RESID 214 (W): -1.588 -0.577 0.084 2.249 0.551 ----- RESID 215 (L): -3.053 0.171 -0.114 0.464 0.332 ----- RESID 216 (Y): 0.978 -0.350 -1.242 0.865 3.083 ----- RESID 217 (A): -2.336 -0.009 -0.166 0.772 2.737 ----- RESID 218 (L): -2.343 0.108 1.772 1.327 -0.633 ----- RESID 219 (L): 0.487 0.036 0.384 0.519 -0.429 ----- RESID 220 (A): -2.022 -0.505 -1.102 0.091 -1.167 ----- RESID 221 (C): -2.235 -0.146 1.462 2.662 0.863 ----- RESID 222 (L): 1.392 -0.065 1.012 0.648 -0.777 ----- RESID 223 (E): 4.979 -0.279 -0.370 1.519 -0.328 ----- RESID 224 (K): 0.497 0.343 0.943 -2.331 1.559 ----- RESID 225 (P): ----- 0.118 -0.573 -1.131 2.156 ----- RESID 226 (L): -1.301 0.019 1.263 0.687 0.517 ----- RESID 227 (L): -0.056 0.244 -0.389 -0.448 -1.507 ----- RESID 228 (P): ----- 0.151 0.682 0.375 0.196 ----- RESID 229 (E): -0.521 -0.019 0.123 0.465 -0.464 ----- RESID 230 (A): -1.299 -0.041 -1.212 -0.264 1.183 ----- RESID 231 (H): 0.360 -0.375 -1.315 0.490 0.487 ----- RESID 232 (S): -4.784 -0.107 0.681 -0.749 -0.625 ----- RESID 233 (L): 0.233 0.067 1.414 0.104 0.786 ----- RESID 234 (I): -2.096 0.568 -0.027 1.288 -0.148 ----- RESID 235 (R): 2.118 -0.071 -0.460 0.469 ----- ----- RESID 236 (Q): 2.197 -0.039 -0.050 -0.123 -0.274 ----- RESID 237 (L): 4.888 0.191 0.563 0.298 1.352 ----- RESID 238 (A): -0.567 -0.067 -0.219 1.175 -0.103 ----- RESID 239 (R): 1.967 -0.103 0.500 1.313 -0.385 ----- RESID 240 (R): 2.013 ----- 0.111 -0.589 ----- ----- RESID 241 (C): -0.615 0.132 -0.100 1.642 0.524 ----- RESID 242 (S): 0.136 -0.164 ----- -0.032 0.046 ----- RESID 243 (E): 1.174 -0.049 0.718 0.337 0.459 ----- RESID 244 (V): -0.371 0.146 0.517 0.201 0.688 ----- RESID 245 (R): 2.347 -0.212 -0.161 0.399 0.654 ----- RESID 246 (L): -0.176 0.055 0.371 0.716 0.121 ----- RESID 247 (L): 1.805 0.091 0.357 0.110 0.217 ----- RESID 248 (V): 2.604 0.255 0.180 -0.925 0.020 ----- RESID 249 (D): 2.508 0.114 0.804 -0.109 0.615 ----- RESID 250 (S): 1.551 0.112 1.222 0.069 -0.002 ----- RESID 251 (K): 3.521 -0.215 -1.471 -0.602 -0.277 ----- RESID 252 (D): 2.047 0.088 -1.566 -0.053 0.689 ----- RESID 253 (D): 2.813 0.281 ----- -1.438 2.757 ----- RESID 254 (E): 9.718 ----- ----- 1.560 -0.493 ----- RESID 255 (R): -0.901 -0.245 -0.523 0.901 ----- ----- RESID 256 (V): -5.283 -0.440 ----- 1.109 0.124 ----- RESID 257 (P): ----- -0.617 -0.912 -0.482 1.105 ----- RESID 258 (A): -3.535 -0.202 -1.276 0.062 2.803 ----- RESID 259 (L): -0.994 -0.105 -0.706 -0.332 -0.526 ----- RESID 260 (N): -1.809 -0.280 0.714 -0.136 -0.611 ----- RESID 261 (L): 0.867 -0.049 -2.451 -3.220 -0.250 ----- RESID 262 (L): -1.051 -0.154 -0.265 1.141 0.977 ----- RESID 263 (I): -0.821 -0.371 1.077 2.572 1.766 ----- RESID 264 (C): 1.609 0.424 -0.569 -2.116 -1.416 ----- RESID 265 (L): -2.371 0.070 1.705 0.325 -1.260 ----- RESID 266 (V): -0.831 0.107 ----- 0.996 0.830 ----- RESID 267 (S): -1.498 -0.279 -0.343 -0.488 0.659 ----- RESID 268 (R): -2.493 0.235 -0.927 -2.023 0.114 ----- RESID 269 (Y): -2.045 0.182 -1.000 0.517 0.436 ----- RESID 270 (F): -2.500 0.134 0.331 0.107 -1.082 ----- RESID 271 (D): -0.892 -0.074 -1.292 1.005 0.391 ----- RESID 272 (Q): -1.645 0.501 -0.322 -3.758 -1.288 ----- RESID 273 (R): -0.425 -0.246 -0.624 1.462 0.755 ----- RESID 274 (D): -2.738 -0.160 -0.138 -0.867 -2.060 ----- RESID 275 (L): 0.877 -0.122 -0.294 0.338 -0.967 ----- RESID 276 (A): -1.184 -0.199 1.184 -0.896 -0.797 ----- RESID 277 (D): 4.785 0.009 0.686 0.845 1.777 ----- RESID 278 (E): 4.958 0.356 -1.342 -1.490 0.997 ----- RESID 279 (P): ----- -0.001 -0.239 -0.568 0.150 ----- RESID 280 (S): 1.576 -0.230 0.267 0.141 0.136 ----- RESID 281 (L): 4.858 0.450 1.901 -0.540 1.980 ----- RESID 282 (E): 8.476 0.227 -1.048 -0.875 2.775 ----- DATA CS_STAT_INFO N RMS: 3.018 ppm Count: 173 Average Difference: -0.413 +/- 2.998 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 181 Average Difference: 0.015 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.040 ppm Count: 177 Average Difference: 0.019 +/- 1.043 ppm DATA CS_STAT_INFO CA RMS: 1.278 ppm Count: 184 Average Difference: -0.016 +/- 1.282 ppm DATA CS_STAT_INFO CB RMS: 1.389 ppm Count: 174 Average Difference: -0.198 +/- 1.378 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 96 (Y): HA 4.500 4.500 4.588 -0.088 RESID 96 (Y): C 175.185 175.185 175.005 0.180 RESID 96 (Y): CA 57.577 57.577 58.500 -0.923 RESID 96 (Y): CB 38.975 38.975 38.679 0.296 RESID 97 (S): N 117.165 117.165 119.657 -2.492 RESID 97 (S): HA 4.445 4.445 4.371 0.074 RESID 97 (S): C 172.747 172.747 172.978 -0.231 RESID 97 (S): CA 56.428 56.428 58.669 -2.241 RESID 97 (S): CB 63.554 63.554 63.034 0.520 RESID 98 (P): HA 4.608 4.608 4.538 0.070 RESID 98 (P): C 177.281 177.281 176.050 1.231 RESID 98 (P): CA 62.243 62.243 62.934 -0.691 RESID 98 (P): CB 32.637 32.637 30.217 2.420 RESID 99 (T): N 113.440 113.440 116.199 -2.759 RESID 99 (T): HA 4.243 4.243 4.085 0.158 RESID 99 (T): C 175.850 175.850 175.316 0.534 RESID 99 (T): CA 61.853 61.853 61.343 0.510 RESID 99 (T): CB 70.651 70.651 67.744 2.907 RESID 100 (L): N 122.812 122.812 123.133 -0.321 RESID 100 (L): HA 4.096 4.096 4.024 0.072 RESID 100 (L): C 179.152 179.152 177.455 1.697 RESID 100 (L): CA 58.127 58.127 57.954 0.173 RESID 100 (L): CB 41.270 41.270 41.905 -0.635 RESID 101 (Q): N 117.908 117.908 117.746 0.162 RESID 101 (Q): HA 4.126 4.126 4.242 -0.116 RESID 101 (Q): C 178.219 178.219 178.811 -0.592 RESID 101 (Q): CA 59.803 59.803 58.620 1.183 RESID 101 (Q): CB 28.137 28.137 28.223 -0.086 RESID 102 (W): N 121.784 121.784 120.477 1.307 RESID 102 (W): HA 4.155 4.155 4.808 -0.653 RESID 102 (W): C 178.685 178.685 178.879 -0.194 RESID 102 (W): CA 62.579 62.579 60.046 2.533 RESID 102 (W): CB 29.029 29.029 29.037 -0.008 RESID 103 (Q): N 117.024 117.024 118.577 -1.553 RESID 103 (Q): HA 3.980 3.980 4.064 -0.084 RESID 103 (Q): C 178.050 178.050 178.644 -0.594 RESID 103 (Q): CA 60.048 60.048 58.820 1.228 RESID 103 (Q): CB 27.808 27.808 28.489 -0.681 RESID 104 (Q): N 117.440 117.440 119.550 -2.110 RESID 104 (Q): HA 3.918 3.918 3.953 -0.035 RESID 104 (Q): C 179.675 179.675 178.061 1.614 RESID 104 (Q): CA 59.003 59.003 58.855 0.148 RESID 104 (Q): CB 28.017 28.017 28.109 -0.092 RESID 105 (Q): N 120.643 120.643 118.639 2.004 RESID 105 (Q): HA 4.048 4.048 3.822 0.226 RESID 105 (Q): C 178.973 178.973 178.631 0.342 RESID 105 (Q): CA 58.756 58.756 58.729 0.027 RESID 105 (Q): CB 27.881 27.881 28.127 -0.246 RESID 106 (Q): N 117.528 117.528 118.740 -1.212 RESID 106 (Q): HA 3.899 3.899 4.047 -0.148 RESID 106 (Q): C 180.383 180.383 178.297 2.086 RESID 106 (Q): CA 57.248 57.248 58.497 -1.249 RESID 106 (Q): CB 25.974 25.974 28.233 -2.259 RESID 107 (V): N 122.091 122.091 119.649 2.442 RESID 107 (V): HA 3.510 3.510 3.779 -0.269 RESID 107 (V): C 177.335 177.335 178.061 -0.726 RESID 107 (V): CA 67.461 67.461 65.310 2.151 RESID 107 (V): CB 31.668 31.668 31.738 -0.070 RESID 108 (A): N 123.158 123.158 121.997 1.161 RESID 108 (A): HA 4.214 4.214 3.922 0.292 RESID 108 (A): C 181.095 181.095 179.181 1.914 RESID 108 (A): CA 55.399 55.399 55.313 0.086 RESID 108 (A): CB 17.894 17.894 17.998 -0.104 RESID 109 (Q): N 117.356 117.356 117.680 -0.324 RESID 109 (Q): HA 4.130 4.130 4.025 0.105 RESID 109 (Q): C 178.527 178.527 177.774 0.753 RESID 109 (Q): CA 58.554 58.554 58.430 0.124 RESID 109 (Q): CB 28.292 28.292 28.366 -0.074 RESID 110 (F): N 121.228 121.228 122.028 -0.800 RESID 110 (F): HA 4.414 4.414 4.068 0.346 RESID 110 (F): C 177.032 177.032 177.022 0.010 RESID 110 (F): CA 60.296 60.296 60.739 -0.443 RESID 110 (F): CB 39.876 39.876 39.032 0.844 RESID 111 (S): N 113.322 113.322 113.469 -0.147 RESID 111 (S): HA 3.831 3.831 4.011 -0.180 RESID 111 (S): C 177.382 177.382 176.820 0.562 RESID 111 (S): CA 62.141 62.141 61.148 0.993 RESID 111 (S): CB 62.815 62.815 63.066 -0.251 RESID 112 (T): N 118.330 118.330 119.151 -0.821 RESID 112 (T): HA 3.919 3.919 4.062 -0.143 RESID 112 (T): C 176.028 176.028 176.442 -0.414 RESID 112 (T): CA 66.668 66.668 65.972 0.696 RESID 112 (T): CB 68.590 68.590 68.951 -0.361 RESID 113 (V): N 124.537 124.537 121.223 3.314 RESID 113 (V): HA 3.634 3.634 3.734 -0.100 RESID 113 (V): C 178.449 178.449 177.838 0.611 RESID 113 (V): CA 67.193 67.193 66.133 1.060 RESID 113 (V): CB 31.856 31.856 31.244 0.612 RESID 114 (R): N 118.481 118.481 118.102 0.379 RESID 114 (R): HA 3.533 3.533 3.741 -0.208 RESID 114 (R): C 179.350 179.350 178.672 0.678 RESID 114 (R): CA 60.002 60.002 59.413 0.589 RESID 114 (R): CB 30.391 30.391 29.605 0.787 RESID 115 (Q): N 119.179 119.179 117.515 1.664 RESID 115 (Q): HA 4.089 4.089 4.008 0.081 RESID 115 (Q): C 178.700 178.700 177.890 0.810 RESID 115 (Q): CA 58.828 58.828 58.692 0.136 RESID 115 (Q): CB 28.230 28.230 28.258 -0.028 RESID 116 (N): N 120.054 120.054 118.765 1.289 RESID 116 (N): HA 4.334 4.334 4.362 -0.028 RESID 116 (N): C 178.100 178.100 177.503 0.597 RESID 116 (N): CA 56.052 56.052 55.491 0.561 RESID 116 (N): CB 37.526 37.526 37.893 -0.367 RESID 117 (V): N 122.251 122.251 118.200 4.051 RESID 117 (V): HA 3.699 3.699 3.542 0.157 RESID 117 (V): C 178.103 178.103 176.268 1.835 RESID 117 (V): CA 66.907 66.907 65.828 1.079 RESID 117 (V): CB 31.575 31.575 31.593 -0.018 RESID 118 (N): N 116.050 116.050 116.868 -0.818 RESID 118 (N): HA 4.434 4.434 4.484 -0.050 RESID 118 (N): C 178.086 178.086 177.705 0.381 RESID 118 (N): CA 56.501 56.501 55.702 0.799 RESID 118 (N): CB 38.954 38.954 38.661 0.293 RESID 119 (K): N 119.425 119.425 120.117 -0.692 RESID 119 (K): HA 4.043 4.043 4.079 -0.036 RESID 119 (K): C 178.586 178.586 178.777 -0.191 RESID 119 (K): CA 59.138 59.138 59.520 -0.382 RESID 119 (K): CB 32.884 32.884 32.431 0.453 RESID 120 (H): N 114.200 114.200 116.147 -1.947 RESID 120 (H): HA 5.122 5.122 4.726 0.396 RESID 120 (H): C 175.955 175.955 177.378 -1.423 RESID 120 (H): CA 56.461 56.461 56.707 -0.246 RESID 120 (H): CB 31.124 31.124 28.909 2.216 RESID 121 (R): N 122.648 122.648 121.308 1.340 RESID 121 (R): HA 4.262 4.262 4.148 0.114 RESID 121 (R): C 177.934 177.934 178.063 -0.129 RESID 121 (R): CA 61.263 61.263 60.561 0.702 RESID 121 (R): CB 30.398 30.398 30.338 0.060 RESID 122 (S): N 112.283 112.283 113.322 -1.039 RESID 122 (S): HA 4.101 4.101 4.292 -0.191 RESID 122 (S): C 176.528 176.528 175.946 0.582 RESID 122 (S): CA 61.974 61.974 61.584 0.390 RESID 122 (S): CB 62.389 62.389 62.679 -0.290 RESID 123 (H): N 121.322 121.322 120.101 1.221 RESID 123 (H): HA 4.086 4.086 4.311 -0.225 RESID 123 (H): C 177.890 177.890 177.427 0.463 RESID 123 (H): CA 59.262 59.262 58.842 0.420 RESID 123 (H): CB 29.235 29.235 29.417 -0.182 RESID 124 (W): N 120.217 120.217 121.080 -0.863 RESID 124 (W): HA 4.188 4.188 3.725 0.463 RESID 124 (W): C 178.275 178.275 178.363 -0.088 RESID 124 (W): CA 60.368 60.368 59.164 1.204 RESID 124 (W): CB 29.688 29.688 29.397 0.291 RESID 125 (K): N 117.737 117.737 117.560 0.177 RESID 125 (K): HA 4.085 4.085 4.034 0.051 RESID 125 (K): C 176.317 176.317 177.309 -0.992 RESID 125 (K): CA 58.549 58.549 58.442 0.107 RESID 125 (K): CB 32.244 32.244 31.938 0.306 RESID 126 (S): N 111.437 111.437 113.510 -2.073 RESID 126 (S): HA 4.404 4.404 4.529 -0.125 RESID 126 (S): C 174.663 174.663 174.073 0.590 RESID 126 (S): CA 58.816 58.816 58.277 0.539 RESID 126 (S): CB 64.064 64.064 63.330 0.734 RESID 127 (Q): N 121.065 121.065 119.266 1.799 RESID 127 (Q): HA 4.143 4.143 4.662 -0.519 RESID 127 (Q): C 175.675 175.675 175.504 0.171 RESID 127 (Q): CA 54.598 54.598 54.461 0.137 RESID 127 (Q): CB 29.016 29.016 30.804 -1.788 RESID 128 (Q): N 122.790 122.790 119.492 3.298 RESID 128 (Q): HA 4.168 4.168 4.378 -0.210 RESID 128 (Q): C 176.252 176.252 176.686 -0.434 RESID 128 (Q): CA 56.279 56.279 55.245 1.034 RESID 128 (Q): CB 29.123 29.123 29.010 0.113 RESID 129 (L): N 125.901 125.901 121.233 4.668 RESID 129 (L): HA 4.393 4.393 4.099 0.294 RESID 129 (L): C 177.327 177.327 176.316 1.011 RESID 129 (L): CA 54.367 54.367 55.858 -1.491 RESID 129 (L): CB 43.272 43.272 39.754 3.518 RESID 130 (D): N 123.337 123.337 120.865 2.472 RESID 130 (D): HA 4.527 4.527 4.775 -0.248 RESID 130 (D): C 177.425 177.425 176.305 1.120 RESID 130 (D): CA 55.088 55.088 54.825 0.263 RESID 130 (D): CB 41.968 41.968 43.191 -1.223 RESID 131 (S): N 117.891 117.891 114.395 3.496 RESID 131 (S): HA 4.202 4.202 3.580 0.622 RESID 131 (S): C 174.632 174.632 174.256 0.376 RESID 131 (S): CA 60.465 60.465 60.338 0.127 RESID 131 (S): CB 63.170 63.170 64.074 -0.904 RESID 132 (N): N 118.046 118.046 112.525 5.521 RESID 132 (N): HA 4.672 4.672 4.659 0.013 RESID 132 (N): C 174.753 174.753 174.733 0.020 RESID 132 (N): CA 53.673 53.673 52.576 1.097 RESID 132 (N): CB 38.334 38.334 40.063 -1.729 RESID 133 (V): N 121.404 121.404 118.532 2.872 RESID 133 (V): HA 3.787 3.787 3.477 0.310 RESID 133 (V): C 174.893 174.893 174.537 0.356 RESID 133 (V): CA 62.549 62.549 63.373 -0.824 RESID 133 (V): CB 31.879 31.879 30.466 1.413 RESID 134 (T): N 123.751 123.751 117.292 6.459 RESID 134 (T): HA 4.231 4.231 4.303 -0.073 RESID 134 (T): C 173.798 173.798 173.283 0.515 RESID 134 (T): CA 60.795 60.795 61.908 -1.113 RESID 134 (T): CB 69.548 69.548 69.579 -0.031 RESID 135 (M): N 126.730 126.730 123.672 3.058 RESID 135 (M): HA 3.330 3.330 4.305 -0.975 RESID 135 (M): C 172.995 172.995 172.845 0.150 RESID 135 (M): CA 53.714 53.714 51.578 2.136 RESID 135 (M): CB 32.175 32.175 34.240 -2.065 RESID 136 (P): HA 4.071 4.071 3.851 0.220 RESID 136 (P): C 175.496 175.496 175.047 0.449 RESID 136 (P): CA 61.536 61.536 62.785 -1.249 RESID 136 (P): CB 30.477 30.477 31.333 -0.856 RESID 137 (K): N 120.647 120.647 124.653 -4.006 RESID 137 (K): HA 4.252 4.252 3.716 0.536 RESID 137 (K): C 179.964 179.964 178.218 1.746 RESID 137 (K): CA 56.651 56.651 56.843 -0.192 RESID 137 (K): CB 32.293 32.293 33.268 -0.975 RESID 138 (S): N 118.929 118.929 116.142 2.787 RESID 138 (S): HA 4.170 4.170 4.421 -0.251 RESID 138 (S): C 175.171 175.171 175.797 -0.626 RESID 138 (S): CA 63.324 63.324 61.253 2.071 RESID 138 (S): CB 62.860 62.860 62.945 -0.085 RESID 139 (E): N 117.137 117.137 118.220 -1.083 RESID 139 (E): HA 4.372 4.372 4.184 0.188 RESID 139 (E): C 175.738 175.738 176.175 -0.437 RESID 139 (E): CA 57.543 57.543 57.434 0.109 RESID 139 (E): CB 28.801 28.801 29.310 -0.509 RESID 140 (D): N 121.275 121.275 118.698 2.577 RESID 140 (D): HA 4.626 4.626 4.837 -0.211 RESID 140 (D): C 173.775 173.775 175.629 -1.854 RESID 140 (D): CA 52.445 52.445 53.491 -1.046 RESID 140 (D): CB 39.864 39.864 40.667 -0.803 RESID 141 (E): N 127.790 127.790 121.653 6.137 RESID 141 (E): HA 2.317 2.317 4.084 -1.767 RESID 141 (E): C 177.695 177.695 178.228 -0.533 RESID 141 (E): CA 59.241 59.241 60.511 -1.270 RESID 141 (E): CB 29.779 29.779 29.884 -0.104 RESID 142 (E): N 116.405 116.405 118.881 -2.476 RESID 142 (E): HA 3.921 3.921 3.960 -0.039 RESID 142 (E): C 179.454 179.454 179.008 0.446 RESID 142 (E): CA 58.891 58.891 59.067 -0.176 RESID 142 (E): CB 29.018 29.018 29.005 0.014 RESID 143 (G): N 108.715 108.715 107.921 0.794 RESID 143 (G): C 177.624 177.624 175.961 1.663 RESID 143 (G): CA 47.291 47.291 46.051 1.240 RESID 144 (W): N 123.257 123.257 124.083 -0.826 RESID 144 (W): HA 4.178 4.178 4.385 -0.207 RESID 144 (W): C 178.411 178.411 177.630 0.781 RESID 144 (W): CA 61.970 61.970 59.027 2.943 RESID 144 (W): CB 30.110 30.110 29.157 0.953 RESID 145 (K): N 119.430 119.430 119.035 0.395 RESID 145 (K): HA 3.467 3.467 3.898 -0.431 RESID 145 (K): C 177.648 177.648 178.836 -1.188 RESID 145 (K): CA 61.396 61.396 59.612 1.784 RESID 145 (K): CB 32.320 32.320 32.145 0.175 RESID 146 (K): N 116.685 116.685 118.257 -1.572 RESID 146 (K): HA 3.753 3.753 3.985 -0.232 RESID 146 (K): C 179.491 179.491 178.631 0.860 RESID 146 (K): CA 59.467 59.467 59.014 0.453 RESID 146 (K): CB 32.554 32.554 32.221 0.333 RESID 147 (F): N 122.791 122.791 120.258 2.533 RESID 147 (F): HA 4.148 4.148 4.245 -0.097 RESID 147 (F): C 175.416 175.416 177.132 -1.716 RESID 147 (F): CA 61.782 61.782 61.176 0.606 RESID 147 (F): CB 40.396 40.396 39.510 0.886 RESID 148 (C): N 113.276 113.276 116.253 -2.977 RESID 148 (C): HA 4.021 4.021 4.212 -0.191 RESID 148 (C): C 175.146 175.146 175.627 -0.481 RESID 148 (C): CA 62.265 62.265 62.364 -0.099 RESID 148 (C): CB 27.880 27.880 28.749 -0.869 RESID 149 (L): N 112.756 112.756 119.615 -6.859 RESID 149 (L): HA 4.218 4.218 4.021 0.197 RESID 149 (L): C 177.534 177.534 176.638 0.896 RESID 149 (L): CA 54.252 54.252 53.552 0.700 RESID 149 (L): CB 41.974 41.974 40.804 1.170 RESID 150 (G): N 107.092 107.092 108.182 -1.090 RESID 150 (G): C 173.375 173.375 174.428 -1.053 RESID 150 (G): CA 44.666 44.666 44.906 -0.240 RESID 151 (E): N 118.364 118.364 123.330 -4.966 RESID 152 (K): HA 4.106 4.106 4.024 0.082 RESID 152 (K): C 178.231 178.231 178.333 -0.102 RESID 152 (K): CA 58.885 58.885 59.317 -0.432 RESID 152 (K): CB 32.213 32.213 31.850 0.363 RESID 153 (L): N 119.657 119.657 115.709 3.948 RESID 153 (L): HA 4.385 4.385 4.080 0.305 RESID 153 (L): C 178.463 178.463 178.530 -0.067 RESID 153 (L): CA 56.188 56.188 57.068 -0.880 RESID 153 (L): CB 42.157 42.157 41.528 0.629 RESID 154 (C): N 116.158 116.158 117.489 -1.331 RESID 154 (C): HA 4.548 4.548 4.447 0.101 RESID 154 (C): C 174.526 174.526 174.924 -0.398 RESID 154 (C): CA 60.472 60.472 58.615 1.857 RESID 154 (C): CB 27.945 27.945 27.422 0.523 RESID 155 (A): N 124.147 124.147 124.765 -0.618 RESID 155 (A): HA 4.380 4.380 4.404 -0.024 RESID 155 (A): C 177.391 177.391 176.802 0.589 RESID 155 (A): CA 52.727 52.727 51.949 0.778 RESID 155 (A): CB 19.354 19.354 18.444 0.910 RESID 156 (D): N 119.603 119.603 125.620 -6.017 RESID 156 (D): HA 4.608 4.608 4.202 0.406 RESID 156 (D): C 176.796 176.796 177.646 -0.850 RESID 156 (D): CA 54.630 54.630 56.854 -2.224 RESID 156 (D): CB 41.169 41.169 40.307 0.862 RESID 157 (G): N 109.205 109.205 108.983 0.222 RESID 157 (G): C 173.865 173.865 173.445 0.420 RESID 157 (G): CA 45.414 45.414 46.114 -0.700 RESID 158 (A): N 123.588 123.588 121.792 1.796 RESID 158 (A): HA 4.371 4.371 4.474 -0.103 RESID 158 (A): C 177.642 177.642 176.105 1.537 RESID 158 (A): CA 52.464 52.464 52.075 0.389 RESID 158 (A): CB 19.364 19.364 20.956 -1.592 RESID 159 (V): N 118.925 118.925 121.137 -2.212 RESID 159 (V): HA 4.172 4.172 4.084 0.088 RESID 159 (V): C 176.331 176.331 175.213 1.118 RESID 159 (V): CA 62.091 62.091 62.558 -0.467 RESID 159 (V): CB 32.935 32.935 28.913 4.022 RESID 160 (G): N 112.655 112.655 114.215 -1.560 RESID 160 (G): C 171.620 171.620 172.332 -0.712 RESID 160 (G): CA 44.473 44.473 45.659 -1.186 RESID 161 (P): HA 4.422 4.422 4.285 0.137 RESID 161 (P): C 176.808 176.808 176.017 0.791 RESID 161 (P): CA 63.101 63.101 62.996 0.105 RESID 161 (P): CB 32.203 32.203 29.714 2.489 RESID 162 (A): N 124.348 124.348 124.765 -0.417 RESID 162 (A): HA 4.380 4.380 4.094 0.286 RESID 162 (A): C 178.026 178.026 175.605 2.421 RESID 162 (A): CA 52.450 52.450 52.534 -0.084 RESID 162 (A): CB 19.240 19.240 18.881 0.359 RESID 163 (T): N 113.128 113.128 115.151 -2.023 RESID 163 (T): HA 4.328 4.328 4.458 -0.131 RESID 163 (T): C 174.355 174.355 174.365 -0.010 RESID 163 (T): CA 61.670 61.670 60.993 0.677 RESID 163 (T): CB 69.971 69.971 69.843 0.129 RESID 164 (N): N 120.319 120.319 119.052 1.267 RESID 164 (N): HA 4.697 4.697 4.391 0.306 RESID 164 (N): C 174.988 174.988 174.179 0.809 RESID 164 (N): CA 53.427 53.427 54.748 -1.321 RESID 164 (N): CB 38.927 38.927 38.309 0.618 RESID 165 (E): N 120.868 120.868 119.537 1.331 RESID 165 (E): HA 4.289 4.289 4.372 -0.083 RESID 165 (E): C 176.177 176.177 175.515 0.662 RESID 165 (E): CA 56.577 56.577 55.535 1.042 RESID 165 (E): CB 30.417 30.417 28.771 1.646 RESID 166 (S): N 117.833 117.833 117.935 -0.102 RESID 166 (S): HA 4.740 4.740 4.297 0.443 RESID 166 (S): C 172.694 172.694 173.408 -0.714 RESID 166 (S): CA 56.198 56.198 58.119 -1.921 RESID 166 (S): CB 63.407 63.407 62.976 0.431 RESID 167 (P): HA 4.429 4.429 4.305 0.124 RESID 167 (P): C 177.265 177.265 176.593 0.672 RESID 167 (P): CA 63.422 63.422 63.600 -0.178 RESID 167 (P): CB 32.082 32.082 32.104 -0.022 RESID 168 (G): N 108.837 108.837 103.658 5.179 RESID 168 (G): C 173.590 173.590 173.844 -0.254 RESID 168 (G): CA 45.059 45.059 44.479 0.580 RESID 169 (I): N 119.691 119.691 121.998 -2.307 RESID 169 (I): HA 4.001 4.001 4.113 -0.112 RESID 169 (I): C 175.275 175.275 175.642 -0.367 RESID 169 (I): CA 60.878 60.878 62.875 -1.997 RESID 169 (I): CB 38.625 38.625 38.616 0.009 RESID 170 (D): N 124.583 124.583 116.926 7.657 RESID 170 (D): HA 4.552 4.552 4.465 0.087 RESID 170 (D): C 176.515 176.515 175.938 0.577 RESID 170 (D): CA 53.250 53.250 53.753 -0.503 RESID 170 (D): CB 40.985 40.985 41.370 -0.385 RESID 171 (Y): N 122.414 122.414 119.223 3.191 RESID 171 (Y): HA 4.135 4.135 4.227 -0.092 RESID 171 (Y): C 177.214 177.214 176.668 0.546 RESID 171 (Y): CA 58.577 58.577 59.775 -1.198 RESID 171 (Y): CB 36.911 36.911 37.835 -0.924 RESID 172 (V): N 120.335 120.335 119.900 0.435 RESID 172 (V): HA 3.829 3.829 3.848 -0.019 RESID 172 (V): CA 64.861 64.861 63.858 1.003 RESID 172 (V): CB 31.768 31.768 31.875 -0.107 RESID 173 (Q): N 118.304 118.304 122.772 -4.468 RESID 173 (Q): HA 4.200 4.200 4.107 0.093 RESID 173 (Q): CA 57.939 57.939 57.394 0.545 RESID 173 (Q): CB 29.689 29.689 27.128 2.561 RESID 174 (I): N 114.015 114.015 117.330 -3.315 RESID 174 (I): HA 4.394 4.394 4.346 0.048 RESID 174 (I): C 175.688 175.688 177.053 -1.365 RESID 174 (I): CA 61.928 61.928 60.703 1.225 RESID 174 (I): CB 39.316 39.316 38.218 1.098 RESID 175 (G): N 112.321 112.321 110.291 2.030 RESID 175 (G): C 172.615 172.615 173.445 -0.830 RESID 175 (G): CA 44.282 44.282 45.461 -1.179 RESID 176 (F): N 122.188 122.188 121.935 0.253 RESID 176 (F): HA 4.188 4.188 4.867 -0.679 RESID 176 (F): C 176.978 176.978 174.293 2.685 RESID 176 (F): CB 38.848 38.848 39.368 -0.520 RESID 178 (P): C 174.133 174.133 175.610 -1.477 RESID 178 (P): CA 61.575 61.575 63.397 -1.822 RESID 178 (P): CB 25.894 25.894 31.906 -6.012 RESID 179 (L): N 123.609 123.609 122.054 1.555 RESID 179 (L): HA 3.950 3.950 4.662 -0.712 RESID 179 (L): C 178.367 178.367 177.959 0.408 RESID 179 (L): CA 54.063 54.063 53.031 1.032 RESID 179 (L): CB 40.990 40.990 45.557 -4.567 RESID 180 (L): N 128.572 128.572 119.751 8.821 RESID 180 (L): HA 3.828 3.828 3.996 -0.168 RESID 180 (L): CA 58.807 58.807 58.011 0.796 RESID 180 (L): CB 40.276 40.276 41.766 -1.490 RESID 181 (S): C 174.642 174.642 176.055 -1.413 RESID 181 (S): CA 60.987 60.987 61.194 -0.207 RESID 181 (S): CB 61.741 61.741 62.013 -0.272 RESID 182 (I): N 119.605 119.605 121.799 -2.194 RESID 182 (I): HA 4.149 4.149 3.686 0.463 RESID 182 (I): C 177.877 177.877 178.364 -0.487 RESID 182 (I): CA 64.361 64.361 64.889 -0.528 RESID 182 (I): CB 39.646 39.646 38.286 1.360 RESID 183 (V): N 110.797 110.797 119.124 -8.327 RESID 183 (V): HA 4.243 4.243 3.562 0.681 RESID 183 (V): C 179.893 179.893 177.871 2.022 RESID 183 (V): CA 65.075 65.075 66.355 -1.280 RESID 183 (V): CB 30.986 30.986 30.876 0.110 RESID 184 (S): N 115.563 115.563 114.254 1.309 RESID 184 (S): HA 4.174 4.174 4.216 -0.042 RESID 184 (S): C 173.984 173.984 175.179 -1.195 RESID 184 (S): CA 62.253 62.253 60.838 1.415 RESID 184 (S): CB 63.338 63.338 62.944 0.394 RESID 185 (R): N 116.202 116.202 120.092 -3.890 RESID 185 (R): HA 4.243 4.243 4.269 -0.026 RESID 185 (R): C 176.021 176.021 176.141 -0.120 RESID 185 (R): CA 56.203 56.203 56.549 -0.346 RESID 185 (R): CB 31.515 31.515 30.946 0.569 RESID 186 (M): N 119.479 119.479 119.278 0.201 RESID 186 (M): HA 4.416 4.416 4.422 -0.006 RESID 186 (M): C 175.734 175.734 175.587 0.147 RESID 186 (M): CA 55.830 55.830 55.240 0.590 RESID 186 (M): CB 34.738 34.738 32.919 1.819 RESID 187 (N): N 123.186 123.186 121.480 1.706 RESID 187 (N): HA 4.750 4.750 4.632 0.118 RESID 187 (N): C 175.022 175.022 176.261 -1.239 RESID 187 (N): CA 51.625 51.625 53.274 -1.649 RESID 187 (N): CB 37.533 37.533 39.094 -1.561 RESID 188 (Q): N 117.929 117.929 121.749 -3.820 RESID 188 (Q): HA 3.893 3.893 3.983 -0.090 RESID 188 (Q): C 178.714 178.714 178.086 0.628 RESID 188 (Q): CA 59.063 59.063 59.563 -0.500 RESID 188 (Q): CB 28.347 28.347 28.901 -0.554 RESID 189 (A): N 123.962 123.962 119.967 3.995 RESID 189 (A): HA 4.044 4.044 4.161 -0.117 RESID 189 (A): C 180.198 180.198 179.408 0.790 RESID 189 (A): CA 55.111 55.111 54.807 0.304 RESID 189 (A): CB 17.659 17.659 18.257 -0.598 RESID 190 (T): N 117.279 117.279 115.387 1.892 RESID 190 (T): HA 3.710 3.710 3.887 -0.177 RESID 190 (T): C 174.750 174.750 176.604 -1.854 RESID 190 (T): CA 67.393 67.393 65.811 1.582 RESID 190 (T): CB 68.105 68.105 68.448 -0.343 RESID 191 (V): N 122.239 122.239 120.816 1.423 RESID 191 (V): HA 3.186 3.186 3.581 -0.395 RESID 191 (V): C 176.882 176.882 177.015 -0.133 RESID 191 (V): CA 67.527 67.527 66.070 1.456 RESID 191 (V): CB 32.123 32.123 31.812 0.311 RESID 192 (T): N 111.894 111.894 114.826 -2.932 RESID 192 (T): HA 3.459 3.459 4.005 -0.546 RESID 192 (T): C 175.666 175.666 176.852 -1.186 RESID 192 (T): CA 67.533 67.533 66.889 0.644 RESID 192 (T): CB 68.248 68.248 68.476 -0.228 RESID 193 (S): N 118.686 118.686 117.671 1.015 RESID 193 (S): HA 3.713 3.713 4.198 -0.485 RESID 193 (S): C 173.226 173.226 176.400 -3.174 RESID 193 (S): CA 62.746 62.746 62.177 0.569 RESID 193 (S): CB 68.162 68.162 62.885 5.277 RESID 194 (V): N 120.000 120.000 121.445 -1.445 RESID 194 (V): HA 2.900 2.900 3.713 -0.813 RESID 194 (V): C 177.845 177.845 177.166 0.679 RESID 194 (V): CA 66.958 66.958 65.883 1.075 RESID 194 (V): CB 30.114 30.114 31.785 -1.671 RESID 195 (L): N 120.329 120.329 118.953 1.376 RESID 195 (L): HA 3.821 3.821 4.063 -0.242 RESID 195 (L): C 178.974 178.974 177.977 0.997 RESID 195 (L): CA 58.551 58.551 57.612 0.939 RESID 195 (L): CB 41.636 41.636 41.792 -0.156 RESID 196 (E): N 122.806 122.806 119.601 3.205 RESID 196 (E): HA 4.399 4.399 4.004 0.395 RESID 196 (E): C 178.134 178.134 178.731 -0.597 RESID 196 (E): CA 59.992 59.992 59.297 0.695 RESID 196 (E): CB 28.155 28.155 29.301 -1.146 RESID 197 (Y): N 120.410 120.410 121.324 -0.914 RESID 197 (Y): HA 4.657 4.657 4.267 0.390 RESID 197 (Y): C 179.872 179.872 178.056 1.816 RESID 197 (Y): CA 57.821 57.821 61.224 -3.403 RESID 197 (Y): CB 36.786 36.786 38.536 -1.750 RESID 198 (L): N 117.434 117.434 118.877 -1.443 RESID 198 (L): HA 4.226 4.226 3.702 0.524 RESID 198 (L): C 179.537 179.537 178.986 0.551 RESID 198 (L): CA 57.633 57.633 57.528 0.105 RESID 198 (L): CB 40.866 40.866 40.672 0.194 RESID 199 (S): N 117.148 117.148 113.822 3.326 RESID 199 (S): HA 4.345 4.345 4.125 0.220 RESID 199 (S): C 177.663 177.663 175.944 1.719 RESID 199 (S): CA 62.939 62.939 61.380 1.559 RESID 199 (S): CB 62.782 62.782 63.138 -0.355 RESID 200 (N): N 122.493 122.493 118.358 4.135 RESID 200 (N): HA 4.533 4.533 4.477 0.056 RESID 200 (N): C 178.804 178.804 177.119 1.685 RESID 200 (N): CA 55.638 55.638 55.398 0.240 RESID 200 (N): CB 36.952 36.952 38.278 -1.326 RESID 201 (W): N 122.614 122.614 120.096 2.518 RESID 201 (W): HA 4.282 4.282 4.129 0.153 RESID 201 (W): C 177.974 177.974 177.154 0.820 RESID 201 (W): CA 61.575 61.575 60.191 1.384 RESID 201 (W): CB 29.515 29.515 28.940 0.575 RESID 202 (F): N 117.552 117.552 114.834 2.718 RESID 202 (F): HA 4.523 4.523 4.518 0.005 RESID 202 (F): C 176.984 176.984 176.789 0.195 RESID 202 (F): CA 55.453 55.453 59.317 -3.864 RESID 202 (F): CB 34.368 34.368 39.788 -5.420 RESID 203 (G): N 105.565 105.565 107.772 -2.207 RESID 203 (G): C 173.537 173.537 173.921 -0.384 RESID 203 (G): CA 46.927 46.927 45.602 1.325 RESID 204 (E): N 114.625 114.625 118.979 -4.354 RESID 204 (E): HA 4.474 4.474 4.445 0.029 RESID 204 (E): C 175.819 175.819 175.562 0.257 RESID 204 (E): CA 55.343 55.343 56.612 -1.269 RESID 204 (E): CB 31.802 31.802 32.225 -0.423 RESID 205 (R): N 120.645 120.645 121.302 -0.657 RESID 205 (R): HA 4.474 4.474 4.593 -0.119 RESID 205 (R): C 173.825 173.825 175.120 -1.295 RESID 205 (R): CA 54.214 54.214 55.581 -1.367 RESID 205 (R): CB 32.010 32.010 30.407 1.603 RESID 206 (D): N 116.772 116.772 122.318 -5.546 RESID 206 (D): HA 4.815 4.815 4.380 0.435 RESID 206 (D): C 175.551 175.551 176.167 -0.616 RESID 206 (D): CA 52.886 52.886 52.982 -0.096 RESID 206 (D): CB 42.347 42.347 42.418 -0.071 RESID 207 (F): N 119.579 119.579 113.024 6.555 RESID 207 (F): HA 4.032 4.032 4.364 -0.332 RESID 207 (F): C 174.703 174.703 174.391 0.312 RESID 207 (F): CA 60.171 60.171 58.011 2.160 RESID 207 (F): CB 40.892 40.892 38.209 2.683 RESID 208 (T): N 116.552 116.552 119.849 -3.297 RESID 208 (T): HA 4.891 4.891 3.919 0.972 RESID 208 (T): C 173.413 173.413 174.668 -1.255 RESID 208 (T): CA 57.953 57.953 63.222 -5.269 RESID 208 (T): CB 70.342 70.342 68.536 1.806 RESID 209 (P): HA 4.251 4.251 4.491 -0.240 RESID 209 (P): C 177.241 177.241 178.239 -0.998 RESID 209 (P): CA 65.267 65.267 64.637 0.630 RESID 209 (P): CB 32.154 32.154 32.423 -0.270 RESID 210 (E): N 115.808 115.808 120.175 -4.367 RESID 210 (E): HA 3.852 3.852 4.160 -0.308 RESID 210 (E): C 179.293 179.293 178.743 0.550 RESID 210 (E): CA 61.174 61.174 58.792 2.382 RESID 210 (E): CB 28.343 28.343 28.941 -0.598 RESID 211 (L): N 117.946 117.946 120.739 -2.793 RESID 211 (L): HA 3.848 3.848 4.106 -0.258 RESID 211 (L): C 178.109 178.109 178.174 -0.065 RESID 211 (L): CA 57.588 57.588 56.924 0.664 RESID 211 (L): CB 41.805 41.805 41.658 0.147 RESID 212 (G): N 106.403 106.403 106.603 -0.200 RESID 212 (G): C 174.564 174.564 175.846 -1.282 RESID 212 (G): CA 48.868 48.868 47.200 1.668 RESID 213 (R): N 118.309 118.309 121.604 -3.295 RESID 213 (R): HA 2.890 2.890 4.188 -1.298 RESID 213 (R): C 179.327 179.327 178.561 0.766 RESID 213 (R): CA 59.772 59.772 59.238 0.534 RESID 213 (R): CB 29.460 29.460 30.121 -0.661 RESID 214 (W): N 118.741 118.741 121.086 -2.345 RESID 214 (W): HA 3.958 3.958 4.526 -0.568 RESID 214 (W): C 178.237 178.237 177.889 0.348 RESID 214 (W): CA 62.810 62.810 59.381 3.429 RESID 214 (W): CB 30.051 30.051 30.151 -0.100 RESID 215 (L): N 117.952 117.952 121.266 -3.314 RESID 215 (L): HA 4.011 4.011 3.858 0.153 RESID 215 (L): C 178.146 178.146 178.334 -0.188 RESID 215 (L): CA 58.689 58.689 58.485 0.204 RESID 215 (L): CB 42.080 42.080 41.562 0.519 RESID 216 (Y): N 117.989 117.989 117.123 0.866 RESID 216 (Y): HA 3.802 3.802 4.162 -0.360 RESID 216 (Y): C 176.129 176.129 177.482 -1.353 RESID 216 (Y): CA 62.616 62.616 62.000 0.616 RESID 216 (Y): CB 40.457 40.457 37.575 2.882 RESID 217 (A): N 119.701 119.701 121.837 -2.136 RESID 217 (A): HA 3.903 3.903 3.976 -0.073 RESID 217 (A): C 179.065 179.065 178.808 0.257 RESID 217 (A): CA 55.265 55.265 54.458 0.807 RESID 217 (A): CB 20.303 20.303 17.664 2.639 RESID 218 (L): N 116.571 116.571 118.689 -2.118 RESID 218 (L): HA 4.018 4.018 4.092 -0.074 RESID 218 (L): C 179.727 179.727 179.166 0.561 RESID 218 (L): CA 58.455 58.455 57.862 0.593 RESID 218 (L): CB 41.090 41.090 42.333 -1.243 RESID 219 (L): N 117.767 117.767 119.808 -2.041 RESID 219 (L): HA 4.033 4.033 4.061 -0.028 RESID 219 (L): C 179.957 179.957 179.144 0.813 RESID 219 (L): CA 58.289 58.289 58.194 0.095 RESID 219 (L): CB 41.198 41.198 41.301 -0.103 RESID 220 (A): N 120.157 120.157 120.082 0.075 RESID 220 (A): HA 3.634 3.634 4.133 -0.499 RESID 220 (A): C 177.257 177.257 177.656 -0.399 RESID 220 (A): CA 54.629 54.629 54.102 0.527 RESID 220 (A): CB 17.526 17.526 18.062 -0.536 RESID 221 (C): N 112.095 112.095 115.906 -3.811 RESID 221 (C): HA 4.215 4.215 4.483 -0.268 RESID 221 (C): C 175.443 175.443 173.530 1.913 RESID 221 (C): CA 60.730 60.730 58.473 2.257 RESID 221 (C): CB 29.176 29.176 28.689 0.487 RESID 222 (L): N 123.837 123.837 121.760 2.077 RESID 222 (L): HA 4.443 4.443 4.552 -0.109 RESID 222 (L): C 176.700 176.700 175.768 0.932 RESID 222 (L): CA 55.541 55.541 54.369 1.172 RESID 222 (L): CB 43.127 43.127 43.437 -0.310 RESID 223 (E): N 127.156 127.156 125.871 1.285 RESID 223 (E): HA 4.287 4.287 4.289 -0.002 RESID 223 (E): C 175.048 175.048 176.762 -1.714 RESID 223 (E): CA 56.599 56.599 56.336 0.263 RESID 223 (E): CB 30.868 30.868 30.584 0.284 RESID 224 (K): N 119.284 119.284 119.972 -0.688 RESID 224 (K): HA 4.442 4.442 4.166 0.276 RESID 224 (K): C 175.151 175.151 175.330 -0.179 RESID 224 (K): CA 54.211 54.211 58.410 -4.199 RESID 224 (K): CB 33.633 33.633 31.143 2.490 RESID 225 (P): HA 4.512 4.512 4.448 0.064 RESID 225 (P): C 175.713 175.713 175.747 -0.034 RESID 225 (P): CA 61.820 61.820 62.427 -0.607 RESID 225 (P): CB 34.313 34.313 32.310 2.003 RESID 226 (L): N 122.647 122.647 122.894 -0.247 RESID 226 (L): HA 4.365 4.365 4.634 -0.269 RESID 226 (L): C 178.558 178.558 177.130 1.428 RESID 226 (L): CA 55.079 55.079 52.801 2.278 RESID 226 (L): CB 42.583 42.583 42.169 0.414 RESID 227 (L): N 125.533 125.533 124.820 0.713 RESID 227 (L): HA 4.563 4.563 4.341 0.222 RESID 227 (L): C 176.406 176.406 176.742 -0.336 RESID 227 (L): CA 53.812 53.812 54.201 -0.389 RESID 227 (L): CB 40.202 40.202 41.502 -1.300 RESID 228 (P): HA 4.295 4.295 4.112 0.183 RESID 228 (P): C 179.449 179.449 178.522 0.927 RESID 228 (P): CA 66.350 66.350 65.850 0.500 RESID 228 (P): CB 31.957 31.957 31.640 0.317 RESID 229 (E): N 116.897 116.897 117.638 -0.741 RESID 229 (E): HA 4.121 4.121 4.148 -0.027 RESID 229 (E): C 178.771 178.771 178.847 -0.076 RESID 229 (E): CA 59.886 59.886 59.549 0.337 RESID 229 (E): CB 28.516 28.516 28.558 -0.042 RESID 230 (A): N 121.490 121.490 123.079 -1.589 RESID 230 (A): HA 4.063 4.063 4.128 -0.065 RESID 230 (A): C 178.464 178.464 180.221 -1.757 RESID 230 (A): CA 54.786 54.786 54.968 -0.182 RESID 230 (A): CB 19.294 19.294 18.241 1.053 RESID 231 (H): N 118.035 118.035 117.569 0.466 RESID 231 (H): HA 4.003 4.003 4.312 -0.309 RESID 231 (H): C 176.548 176.548 177.722 -1.174 RESID 231 (H): CA 60.035 60.035 59.708 0.327 RESID 231 (H): CB 30.636 30.636 29.835 0.800 RESID 232 (S): N 111.430 111.430 115.101 -3.671 RESID 232 (S): HA 4.055 4.055 4.174 -0.119 RESID 232 (S): C 177.604 177.604 176.705 0.899 RESID 232 (S): CA 61.562 61.562 61.317 0.245 RESID 232 (S): CB 62.659 62.659 62.805 -0.146 RESID 233 (L): N 121.487 121.487 120.655 0.832 RESID 233 (L): HA 4.124 4.124 3.996 0.128 RESID 233 (L): C 179.954 179.954 178.462 1.492 RESID 233 (L): CA 57.882 57.882 57.819 0.063 RESID 233 (L): CB 42.690 42.690 41.931 0.759 RESID 234 (I): N 113.730 113.730 115.550 -1.820 RESID 234 (I): HA 4.022 4.022 3.412 0.610 RESID 234 (I): C 177.628 177.628 177.581 0.047 RESID 234 (I): CA 65.837 65.837 64.428 1.409 RESID 234 (I): CB 36.769 36.769 36.838 -0.069 RESID 235 (R): N 121.994 121.994 119.318 2.676 RESID 235 (R): HA 3.812 3.812 3.752 0.060 RESID 235 (R): C 178.236 178.236 178.310 -0.074 RESID 235 (R): CA 60.358 60.358 59.504 0.854 RESID 236 (Q): N 119.391 119.391 117.553 1.838 RESID 236 (Q): HA 4.035 4.035 4.038 -0.003 RESID 236 (Q): C 178.759 178.759 178.747 0.012 RESID 236 (Q): CA 58.802 58.802 58.763 0.039 RESID 236 (Q): CB 28.119 28.119 28.414 -0.295 RESID 237 (L): N 121.178 121.178 116.475 4.703 RESID 237 (L): HA 4.347 4.347 4.175 0.172 RESID 237 (L): C 179.032 179.032 178.718 0.314 RESID 237 (L): CA 58.030 58.030 57.465 0.565 RESID 237 (L): CB 42.065 42.065 40.553 1.512 RESID 238 (A): N 121.754 121.754 121.858 -0.104 RESID 238 (A): HA 3.951 3.951 3.882 0.069 RESID 238 (A): C 179.520 179.520 179.522 -0.002 RESID 238 (A): CA 55.894 55.894 54.969 0.925 RESID 238 (A): CB 18.162 18.162 18.237 -0.075 RESID 239 (R): N 118.120 118.120 116.754 1.366 RESID 239 (R): HA 4.010 4.010 4.062 -0.052 RESID 239 (R): C 179.055 179.055 178.718 0.337 RESID 239 (R): CA 59.883 59.883 58.649 1.234 RESID 239 (R): CB 29.546 29.546 29.837 -0.291 RESID 240 (R): N 121.372 121.372 120.186 1.186 RESID 240 (R): C 178.491 178.491 178.482 0.009 RESID 240 (R): CA 57.808 57.808 59.098 -1.290 RESID 241 (C): N 116.184 116.184 117.474 -1.290 RESID 241 (C): HA 4.178 4.178 4.162 0.016 RESID 241 (C): C 176.551 176.551 176.221 0.330 RESID 241 (C): CA 64.845 64.845 63.024 1.821 RESID 241 (C): CB 27.364 27.364 26.856 0.508 RESID 242 (S): N 114.697 114.697 115.206 -0.509 RESID 242 (S): HA 3.986 3.986 4.108 -0.122 RESID 242 (S): CA 62.000 62.000 62.246 -0.246 RESID 242 (S): CB 62.769 62.769 62.971 -0.202 RESID 243 (E): N 122.380 122.380 121.432 0.948 RESID 243 (E): HA 4.023 4.023 4.077 -0.054 RESID 243 (E): C 179.484 179.484 178.832 0.652 RESID 243 (E): CA 59.394 59.394 59.090 0.304 RESID 243 (E): CB 30.009 30.009 29.633 0.376 RESID 244 (V): N 118.336 118.336 118.711 -0.375 RESID 244 (V): HA 3.723 3.723 3.675 0.048 RESID 244 (V): C 178.304 178.304 178.131 0.173 RESID 244 (V): CA 65.967 65.967 66.088 -0.121 RESID 244 (V): CB 31.601 31.601 30.637 0.964 RESID 245 (R): N 120.212 120.212 117.475 2.737 RESID 245 (R): HA 3.728 3.728 4.124 -0.396 RESID 245 (R): C 177.255 177.255 178.017 -0.762 RESID 245 (R): CA 59.586 59.586 58.829 0.757 RESID 245 (R): CB 30.794 30.794 29.899 0.895 RESID 246 (L): N 116.383 116.383 118.598 -2.215 RESID 246 (L): HA 4.189 4.189 4.179 0.010 RESID 246 (L): C 178.279 178.279 178.206 0.073 RESID 246 (L): CA 56.764 56.764 56.044 0.720 RESID 246 (L): CB 42.330 42.330 42.272 0.058 RESID 247 (L): N 117.433 117.433 117.688 -0.255 RESID 247 (L): HA 4.339 4.339 4.188 0.151 RESID 247 (L): C 177.930 177.930 177.454 0.476 RESID 247 (L): CA 55.024 55.024 56.233 -1.209 RESID 247 (L): CB 42.254 42.254 42.739 -0.484 RESID 248 (V): N 118.009 118.009 114.405 3.604 RESID 248 (V): HA 4.007 4.007 3.726 0.281 RESID 248 (V): C 176.093 176.093 175.825 0.268 RESID 248 (V): CA 62.753 62.753 63.384 -0.631 RESID 248 (V): CB 32.142 32.142 32.332 -0.190 RESID 249 (D): N 123.889 123.889 120.290 3.599 RESID 249 (D): HA 4.639 4.639 4.569 0.070 RESID 249 (D): C 176.171 176.171 176.244 -0.073 RESID 249 (D): CA 55.031 55.031 54.019 1.012 RESID 249 (D): CB 42.089 42.089 40.775 1.314 RESID 250 (S): N 113.509 113.509 112.680 0.829 RESID 250 (S): HA 4.592 4.592 4.662 -0.070 RESID 250 (S): C 174.673 174.673 174.356 0.317 RESID 250 (S): CA 57.626 57.626 56.968 0.658 RESID 250 (S): CB 64.536 64.536 64.700 -0.164 RESID 251 (K): N 123.089 123.089 122.414 0.675 RESID 251 (K): HA 4.065 4.065 4.169 -0.104 RESID 251 (K): C 175.837 175.837 176.843 -1.006 RESID 251 (K): CA 57.490 57.490 57.579 -0.089 RESID 251 (K): CB 32.100 32.100 32.474 -0.374 RESID 252 (D): N 117.431 117.431 119.709 -2.278 RESID 252 (D): HA 4.624 4.624 4.647 -0.023 RESID 252 (D): C 175.468 175.468 176.327 -0.859 RESID 252 (D): CA 54.110 54.110 55.525 -1.415 RESID 252 (D): CB 41.098 41.098 40.201 0.897 RESID 253 (D): N 122.247 122.247 120.049 2.198 RESID 253 (D): HA 4.452 4.452 4.362 0.090 RESID 253 (D): CA 55.120 55.120 56.117 -0.997 RESID 253 (D): CB 43.601 43.601 40.999 2.602 RESID 254 (E): N 126.031 126.031 113.337 12.694 RESID 254 (E): CA 58.628 58.628 59.232 -0.604 RESID 254 (E): CB 29.695 29.695 28.142 1.553 RESID 255 (R): N 119.113 119.113 118.137 0.976 RESID 255 (R): HA 4.187 4.187 4.456 -0.269 RESID 255 (R): C 177.334 177.334 177.698 -0.364 RESID 255 (R): CA 58.540 58.540 57.346 1.194 RESID 256 (V): N 116.595 116.595 121.904 -5.309 RESID 256 (V): HA 3.325 3.325 3.765 -0.440 RESID 256 (V): CA 69.497 69.497 68.384 1.113 RESID 256 (V): CB 29.501 29.501 30.152 -0.651 RESID 257 (P): HA 3.578 3.578 4.128 -0.550 RESID 257 (P): C 177.704 177.704 178.256 -0.552 RESID 257 (P): CA 66.171 66.171 66.274 -0.103 RESID 257 (P): CB 31.669 31.669 30.604 1.065 RESID 258 (A): N 117.252 117.252 120.584 -3.332 RESID 258 (A): HA 3.950 3.950 4.023 -0.073 RESID 258 (A): C 179.046 179.046 179.986 -0.940 RESID 258 (A): CA 55.122 55.122 54.983 0.139 RESID 258 (A): CB 21.015 21.015 18.376 2.639 RESID 259 (L): N 117.741 117.741 118.955 -1.214 RESID 259 (L): HA 3.759 3.759 3.866 -0.107 RESID 259 (L): C 178.676 178.676 179.023 -0.347 RESID 259 (L): CA 58.027 58.027 58.030 -0.003 RESID 259 (L): CB 41.256 41.256 41.699 -0.443 RESID 260 (N): N 116.085 116.085 117.982 -1.897 RESID 260 (N): HA 4.182 4.182 4.453 -0.271 RESID 260 (N): C 178.872 178.872 178.178 0.694 RESID 260 (N): CA 55.750 55.750 55.925 -0.174 RESID 260 (N): CB 37.615 37.615 38.612 -0.997 RESID 261 (L): N 122.547 122.547 119.709 2.838 RESID 261 (L): HA 4.163 4.163 4.155 0.008 RESID 261 (L): C 176.074 176.074 178.709 -2.635 RESID 261 (L): CA 54.422 54.422 57.038 -2.616 RESID 261 (L): CB 41.084 41.084 41.746 -0.662 RESID 262 (L): N 118.924 118.924 118.737 0.187 RESID 262 (L): HA 3.913 3.913 4.096 -0.183 RESID 262 (L): C 178.947 178.947 178.609 0.338 RESID 262 (L): CA 58.994 58.994 57.571 1.423 RESID 262 (L): CB 42.038 42.038 41.030 1.008 RESID 263 (I): N 117.776 117.776 119.506 -1.730 RESID 263 (I): HA 3.429 3.429 3.727 -0.298 RESID 263 (I): C 178.496 178.496 177.556 0.940 RESID 263 (I): CA 66.981 66.981 64.491 2.490 RESID 263 (I): CB 39.130 39.130 37.523 1.607 RESID 264 (C): N 121.278 121.278 118.436 2.842 RESID 264 (C): HA 4.395 4.395 4.014 0.381 RESID 264 (C): C 176.124 176.124 176.664 -0.540 RESID 264 (C): CA 61.571 61.571 64.513 -2.942 RESID 264 (C): CB 25.955 25.955 27.220 -1.265 RESID 265 (L): N 118.506 118.506 121.064 -2.558 RESID 265 (L): HA 3.963 3.963 3.907 0.056 RESID 265 (L): C 180.274 180.274 178.572 1.702 RESID 265 (L): CA 58.427 58.427 58.179 0.248 RESID 265 (L): CB 40.785 40.785 41.956 -1.171 RESID 266 (V): N 118.351 118.351 118.698 -0.347 RESID 266 (V): HA 3.813 3.813 3.673 0.140 RESID 266 (V): CA 68.205 68.205 67.256 0.949 RESID 266 (V): CB 32.256 32.256 31.451 0.805 RESID 267 (S): N 112.360 112.360 114.298 -1.938 RESID 267 (S): HA 4.051 4.051 4.285 -0.234 RESID 267 (S): C 175.589 175.589 176.010 -0.421 RESID 267 (S): CA 60.618 60.618 61.414 -0.797 RESID 267 (S): CB 63.778 63.778 63.234 0.544 RESID 268 (R): N 116.867 116.867 119.615 -2.748 RESID 268 (R): HA 4.580 4.580 4.355 0.225 RESID 268 (R): C 177.681 177.681 178.333 -0.652 RESID 268 (R): CA 56.455 56.455 58.240 -1.785 RESID 268 (R): CB 31.050 31.050 30.772 0.278 RESID 269 (Y): N 119.113 119.113 122.012 -2.899 RESID 269 (Y): HA 4.297 4.297 4.196 0.101 RESID 269 (Y): C 175.992 175.992 176.800 -0.808 RESID 269 (Y): CA 61.927 61.927 60.246 1.681 RESID 269 (Y): CB 39.007 39.007 38.288 0.719 RESID 270 (F): N 113.253 113.253 115.624 -2.371 RESID 270 (F): HA 4.473 4.473 3.975 0.498 RESID 270 (F): C 175.642 175.642 175.174 0.468 RESID 270 (F): CA 59.203 59.203 60.422 -1.219 RESID 270 (F): CB 38.372 38.372 39.132 -0.759 RESID 271 (D): N 112.615 112.615 115.565 -2.950 RESID 271 (D): HA 4.346 4.346 4.393 -0.047 RESID 271 (D): C 175.421 175.421 175.736 -0.315 RESID 271 (D): CA 56.329 56.329 55.646 0.683 RESID 271 (D): CB 39.489 39.489 40.050 -0.561 RESID 272 (Q): N 118.604 118.604 119.755 -1.151 RESID 272 (Q): HA 4.756 4.756 4.450 0.306 RESID 272 (Q): C 176.580 176.580 176.715 -0.135 RESID 272 (Q): CA 52.056 52.056 55.446 -3.390 RESID 272 (Q): CB 26.224 26.224 27.459 -1.235 RESID 273 (R): N 120.769 120.769 123.620 -2.851 RESID 273 (R): HA 3.877 3.877 4.175 -0.298 RESID 273 (R): C 177.294 177.294 176.425 0.869 RESID 273 (R): CA 59.150 59.150 57.826 1.324 RESID 273 (R): CB 30.249 30.249 29.280 0.969 RESID 274 (D): N 116.531 116.531 119.480 -2.949 RESID 274 (D): HA 4.394 4.394 4.492 -0.098 RESID 274 (D): C 176.287 176.287 176.718 -0.431 RESID 274 (D): CA 55.013 55.013 56.292 -1.280 RESID 274 (D): CB 38.743 38.743 40.619 -1.876 RESID 275 (L): N 119.449 119.449 119.600 -0.151 RESID 275 (L): HA 4.422 4.422 4.367 0.055 RESID 275 (L): C 175.775 175.775 175.800 -0.025 RESID 275 (L): CA 53.986 53.986 54.697 -0.711 RESID 275 (L): CB 41.189 41.189 42.843 -1.654 RESID 276 (A): N 120.138 120.138 121.983 -1.845 RESID 276 (A): HA 4.193 4.193 4.095 0.098 RESID 276 (A): C 178.151 178.151 177.405 0.746 RESID 276 (A): CA 52.193 52.193 53.052 -0.859 RESID 276 (A): CB 19.789 19.789 19.188 0.601 RESID 277 (D): N 120.481 120.481 124.899 -4.418 RESID 277 (D): HA 4.675 4.675 4.519 0.156 RESID 277 (D): C 175.832 175.832 177.044 -1.212 RESID 277 (D): CA 54.497 54.497 55.444 -0.947 RESID 277 (D): CB 41.128 41.128 41.600 -0.472 RESID 278 (E): N 125.411 125.411 119.928 5.483 RESID 278 (E): HA 4.724 4.724 4.439 0.285 RESID 278 (E): C 174.468 174.468 175.618 -1.150 RESID 278 (E): CA 53.412 53.412 55.416 -2.004 RESID 278 (E): CB 30.265 30.265 30.077 0.188 RESID 279 (P): HA 4.401 4.401 4.462 -0.061 RESID 279 (P): C 176.774 176.774 176.820 -0.046 RESID 279 (P): CA 63.222 63.222 63.643 -0.421 RESID 279 (P): CB 32.237 32.237 32.538 -0.301 RESID 280 (S): N 115.767 115.767 111.710 4.057 RESID 280 (S): HA 4.400 4.400 4.728 -0.328 RESID 280 (S): C 174.367 174.367 173.470 0.897 RESID 280 (S): CA 58.311 58.311 58.150 0.161 RESID 280 (S): CB 63.731 63.731 64.204 -0.473 RESID 281 (L): N 123.948 123.948 121.056 2.892 RESID 281 (L): HA 4.376 4.376 3.980 0.396 RESID 281 (L): C 176.913 176.913 175.854 1.059 RESID 281 (L): CA 55.022 55.022 56.429 -1.407 RESID 281 (L): CB 42.499 42.499 40.158 2.341 RESID 282 (E): N 121.552 121.552 112.033 9.519 RESID 282 (E): HA 4.247 4.247 4.064 0.183 RESID 282 (E): C 174.914 174.914 176.505 -1.591 RESID 282 (E): CA 56.369 56.369 57.189 -0.820 RESID 282 (E): CB 30.657 30.657 28.565 2.092 N HA C CA CB H RESID 97 (S): -2.492 0.074 -0.231 -2.241 0.520 ----- RESID 98 (P): ----- 0.070 1.231 -0.691 2.420 ----- RESID 99 (T): -2.759 0.158 0.534 0.510 2.907 ----- RESID 100 (L): -0.321 0.072 1.697 0.173 -0.635 ----- RESID 101 (Q): 0.162 -0.116 -0.592 1.183 -0.086 ----- RESID 102 (W): 1.307 -0.653 -0.194 2.533 -0.008 ----- RESID 103 (Q): -1.553 -0.084 -0.594 1.228 -0.681 ----- RESID 104 (Q): -2.110 -0.035 1.614 0.148 -0.092 ----- RESID 105 (Q): 2.004 0.226 0.342 0.027 -0.246 ----- RESID 106 (Q): -1.212 -0.148 2.086 -1.249 -2.259 ----- RESID 107 (V): 2.442 -0.269 -0.726 2.151 -0.070 ----- RESID 108 (A): 1.161 0.292 1.914 0.086 -0.104 ----- RESID 109 (Q): -0.324 0.105 0.753 0.124 -0.074 ----- RESID 110 (F): -0.800 0.346 0.010 -0.443 0.844 ----- RESID 111 (S): -0.147 -0.180 0.562 0.993 -0.251 ----- RESID 112 (T): -0.821 -0.143 -0.414 0.696 -0.361 ----- RESID 113 (V): 3.314 -0.100 0.611 1.060 0.612 ----- RESID 114 (R): 0.379 -0.208 0.678 0.589 0.787 ----- RESID 115 (Q): 1.664 0.081 0.810 0.136 -0.028 ----- RESID 116 (N): 1.289 -0.028 0.597 0.561 -0.367 ----- RESID 117 (V): 4.051 0.157 1.835 1.079 -0.018 ----- RESID 118 (N): -0.818 -0.050 0.381 0.799 0.293 ----- RESID 119 (K): -0.692 -0.036 -0.191 -0.382 0.453 ----- RESID 120 (H): -1.947 0.396 -1.423 -0.246 2.216 ----- RESID 121 (R): 1.340 0.114 -0.129 0.702 0.060 ----- RESID 122 (S): -1.039 -0.191 0.582 0.390 -0.290 ----- RESID 123 (H): 1.221 -0.225 0.463 0.420 -0.182 ----- RESID 124 (W): -0.863 0.463 -0.088 1.204 0.291 ----- RESID 125 (K): 0.177 0.051 -0.992 0.107 0.306 ----- RESID 126 (S): -2.073 -0.125 0.590 0.539 0.734 ----- RESID 127 (Q): 1.799 -0.519 0.171 0.137 -1.788 ----- RESID 128 (Q): 3.298 -0.210 -0.434 1.034 0.113 ----- RESID 129 (L): 4.668 0.294 1.011 -1.491 3.518 ----- RESID 130 (D): 2.472 -0.248 1.120 0.263 -1.223 ----- RESID 131 (S): 3.496 0.622 0.376 0.127 -0.904 ----- RESID 132 (N): 5.521 0.013 0.020 1.097 -1.729 ----- RESID 133 (V): 2.872 0.310 0.356 -0.824 1.413 ----- RESID 134 (T): 6.459 -0.073 0.515 -1.113 -0.031 ----- RESID 135 (M): 3.058 -0.975 0.150 2.136 -2.065 ----- RESID 136 (P): ----- 0.220 0.449 -1.249 -0.856 ----- RESID 137 (K): -4.006 0.536 1.746 -0.192 -0.975 ----- RESID 138 (S): 2.787 -0.251 -0.626 2.071 -0.085 ----- RESID 139 (E): -1.083 0.188 -0.437 0.109 -0.509 ----- RESID 140 (D): 2.577 -0.211 -1.854 -1.046 -0.803 ----- RESID 141 (E): 6.137 -1.767 -0.533 -1.270 -0.104 ----- RESID 142 (E): -2.476 -0.039 0.446 -0.176 0.014 ----- RESID 143 (G): 0.794 ----- 1.663 1.240 ----- ----- RESID 144 (W): -0.826 -0.207 0.781 2.943 0.953 ----- RESID 145 (K): 0.395 -0.431 -1.188 1.784 0.175 ----- RESID 146 (K): -1.572 -0.232 0.860 0.453 0.333 ----- RESID 147 (F): 2.533 -0.097 -1.716 0.606 0.886 ----- RESID 148 (C): -2.977 -0.191 -0.481 -0.099 -0.869 ----- RESID 149 (L): -6.859 0.197 0.896 0.700 1.170 ----- RESID 150 (G): -1.090 ----- -1.053 -0.240 ----- ----- RESID 151 (E): -4.966 ----- ----- ----- ----- ----- RESID 152 (K): ----- 0.082 -0.102 -0.432 0.363 ----- RESID 153 (L): 3.948 0.305 -0.067 -0.880 0.629 ----- RESID 154 (C): -1.331 0.101 -0.398 1.857 0.523 ----- RESID 155 (A): -0.618 -0.024 0.589 0.778 0.910 ----- RESID 156 (D): -6.017 0.406 -0.850 -2.224 0.862 ----- RESID 157 (G): 0.222 ----- 0.420 -0.700 ----- ----- RESID 158 (A): 1.796 -0.103 1.537 0.389 -1.592 ----- RESID 159 (V): -2.212 0.088 1.118 -0.467 4.022 ----- RESID 160 (G): -1.560 ----- -0.712 -1.186 ----- ----- RESID 161 (P): ----- 0.137 0.791 0.105 2.489 ----- RESID 162 (A): -0.417 0.286 2.421 -0.084 0.359 ----- RESID 163 (T): -2.023 -0.131 -0.010 0.677 0.129 ----- RESID 164 (N): 1.267 0.306 0.809 -1.321 0.618 ----- RESID 165 (E): 1.331 -0.083 0.662 1.042 1.646 ----- RESID 166 (S): -0.102 0.443 -0.714 -1.921 0.431 ----- RESID 167 (P): ----- 0.124 0.672 -0.178 -0.022 ----- RESID 168 (G): 5.179 ----- -0.254 0.580 ----- ----- RESID 169 (I): -2.307 -0.112 -0.367 -1.997 0.009 ----- RESID 170 (D): 7.657 0.087 0.577 -0.503 -0.385 ----- RESID 171 (Y): 3.191 -0.092 0.546 -1.198 -0.924 ----- RESID 172 (V): 0.435 -0.019 ----- 1.003 -0.107 ----- RESID 173 (Q): -4.468 0.093 ----- 0.545 2.561 ----- RESID 174 (I): -3.315 0.048 -1.365 1.225 1.098 ----- RESID 175 (G): 2.030 ----- -0.830 -1.179 ----- ----- RESID 176 (F): 0.253 -0.679 2.685 ----- -0.520 ----- RESID 178 (P): ----- ----- -1.477 -1.822 -6.012 ----- RESID 179 (L): 1.555 -0.712 0.408 1.032 -4.567 ----- RESID 180 (L): 8.821 -0.168 ----- 0.796 -1.490 ----- RESID 181 (S): ----- ----- -1.413 -0.207 -0.272 ----- RESID 182 (I): -2.194 0.463 -0.487 -0.528 1.360 ----- RESID 183 (V): -8.327 0.681 2.022 -1.280 0.110 ----- RESID 184 (S): 1.309 -0.042 -1.195 1.415 0.394 ----- RESID 185 (R): -3.890 -0.026 -0.120 -0.346 0.569 ----- RESID 186 (M): 0.201 -0.006 0.147 0.590 1.819 ----- RESID 187 (N): 1.706 0.118 -1.239 -1.649 -1.561 ----- RESID 188 (Q): -3.820 -0.090 0.628 -0.500 -0.554 ----- RESID 189 (A): 3.995 -0.117 0.790 0.304 -0.598 ----- RESID 190 (T): 1.892 -0.177 -1.854 1.582 -0.343 ----- RESID 191 (V): 1.423 -0.395 -0.133 1.456 0.311 ----- RESID 192 (T): -2.932 -0.546 -1.186 0.644 -0.228 ----- RESID 193 (S): 1.015 -0.485 -3.174 0.569 5.277 ----- RESID 194 (V): -1.445 -0.813 0.679 1.075 -1.671 ----- RESID 195 (L): 1.376 -0.242 0.997 0.939 -0.156 ----- RESID 196 (E): 3.205 0.395 -0.597 0.695 -1.146 ----- RESID 197 (Y): -0.914 0.390 1.816 -3.403 -1.750 ----- RESID 198 (L): -1.443 0.524 0.551 0.105 0.194 ----- RESID 199 (S): 3.326 0.220 1.719 1.559 -0.355 ----- RESID 200 (N): 4.135 0.056 1.685 0.240 -1.326 ----- RESID 201 (W): 2.518 0.153 0.820 1.384 0.575 ----- RESID 202 (F): 2.718 0.005 0.195 -3.864 -5.420 ----- RESID 203 (G): -2.207 ----- -0.384 1.325 ----- ----- RESID 204 (E): -4.354 0.029 0.257 -1.269 -0.423 ----- RESID 205 (R): -0.657 -0.119 -1.295 -1.367 1.603 ----- RESID 206 (D): -5.546 0.435 -0.616 -0.096 -0.071 ----- RESID 207 (F): 6.555 -0.332 0.312 2.160 2.683 ----- RESID 208 (T): -3.297 0.972 -1.255 -5.269 1.806 ----- RESID 209 (P): ----- -0.240 -0.998 0.630 -0.270 ----- RESID 210 (E): -4.367 -0.308 0.550 2.382 -0.598 ----- RESID 211 (L): -2.793 -0.258 -0.065 0.664 0.147 ----- RESID 212 (G): -0.200 ----- -1.282 1.668 ----- ----- RESID 213 (R): -3.295 -1.298 0.766 0.534 -0.661 ----- RESID 214 (W): -2.345 -0.568 0.348 3.429 -0.100 ----- RESID 215 (L): -3.314 0.153 -0.188 0.204 0.519 ----- RESID 216 (Y): 0.866 -0.360 -1.353 0.616 2.882 ----- RESID 217 (A): -2.136 -0.073 0.257 0.807 2.639 ----- RESID 218 (L): -2.118 -0.074 0.561 0.593 -1.243 ----- RESID 219 (L): -2.041 -0.028 0.813 0.095 -0.103 ----- RESID 220 (A): 0.075 -0.499 -0.399 0.527 -0.536 ----- RESID 221 (C): -3.811 -0.268 1.913 2.257 0.487 ----- RESID 222 (L): 2.077 -0.109 0.932 1.172 -0.310 ----- RESID 223 (E): 1.285 -0.002 -1.714 0.263 0.284 ----- RESID 224 (K): -0.688 0.276 -0.179 -4.199 2.490 ----- RESID 225 (P): ----- 0.064 -0.034 -0.607 2.003 ----- RESID 226 (L): -0.247 -0.269 1.428 2.278 0.414 ----- RESID 227 (L): 0.713 0.222 -0.336 -0.389 -1.300 ----- RESID 228 (P): ----- 0.183 0.927 0.500 0.317 ----- RESID 229 (E): -0.741 -0.027 -0.076 0.337 -0.042 ----- RESID 230 (A): -1.589 -0.065 -1.757 -0.182 1.053 ----- RESID 231 (H): 0.466 -0.309 -1.174 0.327 0.800 ----- RESID 232 (S): -3.671 -0.119 0.899 0.245 -0.146 ----- RESID 233 (L): 0.832 0.128 1.492 0.063 0.759 ----- RESID 234 (I): -1.820 0.610 0.047 1.409 -0.069 ----- RESID 235 (R): 2.676 0.060 -0.074 0.854 ----- ----- RESID 236 (Q): 1.838 -0.003 0.012 0.039 -0.295 ----- RESID 237 (L): 4.703 0.172 0.314 0.565 1.512 ----- RESID 238 (A): -0.104 0.069 -0.002 0.925 -0.075 ----- RESID 239 (R): 1.366 -0.052 0.337 1.234 -0.291 ----- RESID 240 (R): 1.186 ----- 0.009 -1.290 ----- ----- RESID 241 (C): -1.290 0.016 0.330 1.821 0.508 ----- RESID 242 (S): -0.509 -0.122 ----- -0.246 -0.202 ----- RESID 243 (E): 0.948 -0.054 0.652 0.304 0.376 ----- RESID 244 (V): -0.375 0.048 0.173 -0.121 0.964 ----- RESID 245 (R): 2.737 -0.396 -0.762 0.757 0.895 ----- RESID 246 (L): -2.215 0.010 0.073 0.720 0.058 ----- RESID 247 (L): -0.255 0.151 0.476 -1.209 -0.484 ----- RESID 248 (V): 3.604 0.281 0.268 -0.631 -0.190 ----- RESID 249 (D): 3.599 0.070 -0.073 1.012 1.314 ----- RESID 250 (S): 0.829 -0.070 0.317 0.658 -0.164 ----- RESID 251 (K): 0.675 -0.104 -1.006 -0.089 -0.374 ----- RESID 252 (D): -2.278 -0.023 -0.859 -1.415 0.897 ----- RESID 253 (D): 2.198 0.090 ----- -0.997 2.602 ----- RESID 254 (E): 12.694 ----- ----- -0.604 1.553 ----- RESID 255 (R): 0.976 -0.269 -0.364 1.194 ----- ----- RESID 256 (V): -5.309 -0.440 ----- 1.113 -0.651 ----- RESID 257 (P): ----- -0.550 -0.552 -0.103 1.065 ----- RESID 258 (A): -3.332 -0.073 -0.940 0.139 2.639 ----- RESID 259 (L): -1.214 -0.107 -0.347 -0.003 -0.443 ----- RESID 260 (N): -1.897 -0.271 0.694 -0.174 -0.997 ----- RESID 261 (L): 2.838 0.008 -2.635 -2.616 -0.662 ----- RESID 262 (L): 0.187 -0.183 0.338 1.423 1.008 ----- RESID 263 (I): -1.730 -0.298 0.940 2.490 1.607 ----- RESID 264 (C): 2.842 0.381 -0.540 -2.942 -1.265 ----- RESID 265 (L): -2.558 0.056 1.702 0.248 -1.171 ----- RESID 266 (V): -0.347 0.140 ----- 0.949 0.805 ----- RESID 267 (S): -1.938 -0.234 -0.421 -0.797 0.544 ----- RESID 268 (R): -2.748 0.225 -0.652 -1.785 0.278 ----- RESID 269 (Y): -2.899 0.101 -0.808 1.681 0.719 ----- RESID 270 (F): -2.371 0.498 0.468 -1.219 -0.759 ----- RESID 271 (D): -2.950 -0.047 -0.315 0.683 -0.561 ----- RESID 272 (Q): -1.151 0.306 -0.135 -3.390 -1.235 ----- RESID 273 (R): -2.851 -0.298 0.869 1.324 0.969 ----- RESID 274 (D): -2.949 -0.098 -0.431 -1.280 -1.876 ----- RESID 275 (L): -0.151 0.055 -0.025 -0.711 -1.654 ----- RESID 276 (A): -1.845 0.098 0.746 -0.859 0.601 ----- RESID 277 (D): -4.418 0.156 -1.212 -0.947 -0.472 ----- RESID 278 (E): 5.483 0.285 -1.150 -2.004 0.188 ----- RESID 279 (P): ----- -0.061 -0.046 -0.421 -0.301 ----- RESID 280 (S): 4.057 -0.328 0.897 0.161 -0.473 ----- RESID 281 (L): 2.892 0.396 1.059 -1.407 2.341 ----- RESID 282 (E): 9.519 0.183 -1.591 -0.820 2.092 ----- DATA CS_STAT_INFO N RMS: 3.082 ppm Count: 173 Average Difference: -0.119 +/- 3.088 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 181 Average Difference: 0.020 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.975 ppm Count: 177 Average Difference: -0.085 +/- 0.974 ppm DATA CS_STAT_INFO CA RMS: 1.308 ppm Count: 184 Average Difference: -0.089 +/- 1.308 ppm DATA CS_STAT_INFO CB RMS: 1.396 ppm Count: 174 Average Difference: -0.148 +/- 1.392 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm