For BMRB entry 19422: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 112 (I): N 120.180 120.180 121.390 -1.210 RESID 112 (I): HA 4.320 4.320 4.279 0.041 RESID 112 (I): C 176.436 176.436 176.306 0.130 RESID 112 (I): CA 61.350 61.350 61.324 0.026 RESID 112 (I): CB 38.688 38.688 36.686 2.002 RESID 112 (I): H 8.735 8.735 8.518 0.217 RESID 113 (N): N 125.593 125.593 128.052 -2.459 RESID 113 (N): HA 4.915 4.915 4.942 -0.027 RESID 113 (N): C 174.326 174.326 173.776 0.550 RESID 113 (N): CA 52.993 52.993 53.146 -0.153 RESID 113 (N): CB 37.402 37.402 38.358 -0.956 RESID 113 (N): H 8.939 8.939 9.048 -0.109 RESID 114 (L): N 120.224 120.224 123.688 -3.464 RESID 114 (L): HA 4.943 4.943 4.797 0.146 RESID 114 (L): C 176.954 176.954 175.139 1.815 RESID 114 (L): CA 53.421 53.421 53.568 -0.146 RESID 114 (L): CB 46.761 46.761 46.535 0.226 RESID 114 (L): H 7.667 7.667 7.762 -0.095 RESID 115 (T): N 114.226 114.226 111.351 2.875 RESID 115 (T): HA 4.661 4.661 4.700 -0.039 RESID 115 (T): CA 60.696 60.696 59.056 1.640 RESID 115 (T): CB 67.843 67.843 69.327 -1.484 RESID 115 (T): H 9.357 9.357 8.007 1.350 RESID 116 (P): HA 4.150 4.150 3.844 0.306 RESID 116 (P): C 179.425 179.425 178.347 1.078 RESID 116 (P): CA 66.423 66.423 66.132 0.291 RESID 116 (P): CB 31.661 31.661 31.818 -0.157 RESID 117 (E): N 116.894 116.894 115.622 1.272 RESID 117 (E): HA 4.117 4.117 4.319 -0.202 RESID 117 (E): C 179.580 179.580 178.668 0.912 RESID 117 (E): CA 60.388 60.388 59.049 1.339 RESID 117 (E): CB 28.810 28.810 29.063 -0.253 RESID 117 (E): H 8.731 8.731 8.621 0.110 RESID 118 (E): N 120.845 120.845 119.591 1.254 RESID 118 (E): HA 4.011 4.011 4.100 -0.089 RESID 118 (E): C 178.520 178.520 178.769 -0.249 RESID 118 (E): CA 58.955 58.955 58.249 0.706 RESID 118 (E): CB 31.576 31.576 29.234 2.342 RESID 118 (E): H 7.779 7.779 7.885 -0.106 RESID 119 (K): N 117.419 117.419 120.284 -2.865 RESID 119 (K): HA 3.741 3.741 4.007 -0.266 RESID 119 (K): C 178.034 178.034 178.917 -0.883 RESID 119 (K): CA 60.446 60.446 59.384 1.062 RESID 119 (K): CB 32.524 32.524 31.738 0.786 RESID 119 (K): H 8.723 8.723 8.331 0.392 RESID 120 (F): N 117.618 117.618 116.013 1.605 RESID 120 (F): HA 4.662 4.662 4.486 0.176 RESID 120 (F): CA 60.444 60.444 59.624 0.820 RESID 120 (F): CB 38.788 38.788 38.025 0.763 RESID 120 (F): H 7.819 7.819 6.962 0.857 RESID 121 (E): N 119.300 119.300 117.433 1.867 RESID 121 (E): HA 3.793 3.793 4.154 -0.361 RESID 121 (E): C 177.602 177.602 177.740 -0.138 RESID 121 (E): CA 59.453 59.453 58.339 1.114 RESID 121 (E): CB 29.815 29.815 29.538 0.277 RESID 121 (E): H 7.898 7.898 7.870 0.028 RESID 122 (V): N 112.645 112.645 116.891 -4.246 RESID 122 (V): HA 3.939 3.939 3.889 0.050 RESID 122 (V): C 177.072 177.072 175.917 1.155 RESID 122 (V): CA 64.288 64.288 63.920 0.368 RESID 122 (V): CB 33.050 33.050 32.451 0.599 RESID 122 (V): H 7.668 7.668 7.337 0.331 RESID 123 (F): N 116.335 116.335 116.974 -0.639 RESID 123 (F): HA 5.020 5.020 4.779 0.241 RESID 123 (F): C 177.796 177.796 176.381 1.415 RESID 123 (F): CA 56.368 56.368 57.925 -1.557 RESID 123 (F): CB 40.644 40.644 41.185 -0.541 RESID 123 (F): H 8.632 8.632 8.070 0.562 RESID 124 (G): N 112.227 112.227 108.639 3.588 RESID 124 (G): C 174.159 174.159 173.956 0.203 RESID 124 (G): CA 46.478 46.478 45.484 0.994 RESID 124 (G): H 7.974 7.974 7.957 0.017 RESID 125 (D): N 124.513 124.513 117.138 7.375 RESID 125 (D): HA 4.613 4.613 4.409 0.204 RESID 125 (D): C 175.890 175.890 175.188 0.702 RESID 125 (D): CA 54.541 54.541 55.702 -1.161 RESID 125 (D): CB 40.610 40.610 40.248 0.361 RESID 125 (D): H 8.650 8.650 9.130 -0.480 RESID 126 (F): N 121.949 121.949 121.604 0.345 RESID 126 (F): HA 4.152 4.152 4.379 -0.227 RESID 126 (F): C 173.533 173.533 174.297 -0.764 RESID 126 (F): CA 58.831 58.831 58.584 0.247 RESID 126 (F): CB 39.973 39.973 39.406 0.567 RESID 126 (F): H 7.640 7.640 8.092 -0.452 RESID 127 (D): N 125.341 125.341 127.694 -2.353 RESID 127 (D): HA 4.908 4.908 4.472 0.436 RESID 127 (D): CA 48.718 48.718 49.633 -0.915 RESID 127 (D): CB 41.151 41.151 42.672 -1.521 RESID 127 (D): H 7.764 7.764 7.602 0.162 RESID 128 (P): HA 3.722 3.722 3.785 -0.063 RESID 128 (P): C 179.160 179.160 177.573 1.587 RESID 128 (P): CA 63.531 63.531 64.398 -0.867 RESID 128 (P): CB 32.580 32.580 31.936 0.644 RESID 129 (D): N 117.916 117.916 119.259 -1.343 RESID 129 (D): HA 4.352 4.352 4.223 0.129 RESID 129 (D): C 178.271 178.271 178.530 -0.259 RESID 129 (D): CA 56.905 56.905 57.600 -0.695 RESID 129 (D): CB 39.712 39.712 39.946 -0.234 RESID 129 (D): H 7.758 7.758 8.166 -0.408 RESID 130 (Q): N 116.475 116.475 118.372 -1.897 RESID 130 (Q): HA 3.827 3.827 4.017 -0.190 RESID 130 (Q): C 176.033 176.033 179.050 -3.017 RESID 130 (Q): CA 57.050 57.050 58.602 -1.552 RESID 130 (Q): CB 27.825 27.825 28.705 -0.880 RESID 130 (Q): H 7.015 7.015 8.292 -1.277 RESID 131 (Y): N 114.293 114.293 117.297 -3.004 RESID 131 (Y): HA 4.716 4.716 4.379 0.337 RESID 131 (Y): C 174.868 174.868 177.943 -3.075 RESID 131 (Y): CA 57.346 57.346 56.594 0.752 RESID 131 (Y): CB 39.648 39.648 36.903 2.745 RESID 131 (Y): H 6.769 6.769 7.346 -0.577 RESID 132 (E): N 119.006 119.006 121.202 -2.196 RESID 132 (E): HA 3.928 3.928 3.978 -0.050 RESID 132 (E): C 178.378 178.378 179.010 -0.632 RESID 132 (E): CA 60.171 60.171 59.686 0.485 RESID 132 (E): CB 30.065 30.065 28.930 1.135 RESID 132 (E): H 6.833 6.833 8.571 -1.738 RESID 133 (E): N 119.319 119.319 117.828 1.491 RESID 133 (E): HA 4.022 4.022 4.025 -0.003 RESID 133 (E): C 177.728 177.728 178.996 -1.268 RESID 133 (E): CA 59.325 59.325 59.045 0.280 RESID 133 (E): CB 28.294 28.294 28.985 -0.691 RESID 133 (E): H 8.611 8.611 7.753 0.858 RESID 134 (E): N 122.908 122.908 119.956 2.952 RESID 134 (E): HA 3.826 3.826 4.054 -0.228 RESID 134 (E): C 177.780 177.780 179.032 -1.252 RESID 134 (E): CA 59.062 59.062 58.863 0.199 RESID 134 (E): CB 28.532 28.532 29.209 -0.676 RESID 134 (E): H 8.094 8.094 7.493 0.601 RESID 135 (V): N 118.079 118.079 115.686 2.393 RESID 135 (V): HA 3.342 3.342 3.296 0.046 RESID 135 (V): C 177.633 177.633 177.572 0.061 RESID 135 (V): CA 65.657 65.657 65.903 -0.245 RESID 135 (V): CB 31.449 31.449 31.136 0.313 RESID 135 (V): H 8.085 8.085 8.507 -0.422 RESID 136 (R): N 117.865 117.865 120.704 -2.839 RESID 136 (R): HA 3.125 3.125 4.109 -0.984 RESID 136 (R): C 179.034 179.034 177.893 1.141 RESID 136 (R): CA 59.253 59.253 59.267 -0.014 RESID 136 (R): CB 29.856 29.856 29.635 0.221 RESID 136 (R): H 7.456 7.456 7.729 -0.273 RESID 137 (E): N 120.727 120.727 118.106 2.621 RESID 137 (E): HA 3.714 3.714 4.121 -0.407 RESID 137 (E): C 178.690 178.690 178.709 -0.019 RESID 137 (E): CA 59.274 59.274 58.491 0.783 RESID 137 (E): CB 29.360 29.360 29.464 -0.104 RESID 137 (E): H 8.517 8.517 7.579 0.938 RESID 138 (R): N 115.311 115.311 118.561 -3.250 RESID 138 (R): HA 3.567 3.567 3.832 -0.265 RESID 138 (R): C 178.897 178.897 178.047 0.850 RESID 138 (R): CA 58.754 58.754 58.662 0.092 RESID 138 (R): CB 29.960 29.960 30.048 -0.088 RESID 138 (R): H 8.090 8.090 7.723 0.367 RESID 139 (W): N 114.241 114.241 115.872 -1.631 RESID 139 (W): HA 5.078 5.078 4.916 0.162 RESID 139 (W): C 177.169 177.169 177.673 -0.504 RESID 139 (W): CA 56.174 56.174 57.705 -1.531 RESID 139 (W): CB 28.194 28.194 29.964 -1.770 RESID 139 (W): H 7.805 7.805 7.832 -0.027 RESID 140 (G): N 110.185 110.185 108.069 2.116 RESID 140 (G): C 173.518 173.518 174.094 -0.576 RESID 140 (G): CA 46.717 46.717 46.853 -0.136 RESID 140 (G): H 7.639 7.639 8.262 -0.623 RESID 141 (N): N 116.211 116.211 111.338 4.873 RESID 141 (N): HA 5.069 5.069 4.686 0.383 RESID 141 (N): C 175.838 175.838 174.291 1.547 RESID 141 (N): CA 52.249 52.249 52.644 -0.395 RESID 141 (N): CB 38.104 38.104 37.883 0.221 RESID 141 (N): H 8.387 8.387 8.429 -0.042 RESID 142 (T): N 110.347 110.347 115.498 -5.151 RESID 142 (T): HA 4.704 4.704 4.498 0.206 RESID 142 (T): C 175.832 175.832 174.430 1.402 RESID 142 (T): CA 61.180 61.180 61.482 -0.302 RESID 142 (T): CB 72.857 72.857 70.820 2.037 RESID 142 (T): H 7.907 7.907 7.584 0.323 RESID 143 (D): N 123.392 123.392 127.895 -4.503 RESID 143 (D): HA 4.565 4.565 4.293 0.272 RESID 143 (D): C 178.225 178.225 177.097 1.128 RESID 143 (D): CA 57.387 57.387 57.580 -0.193 RESID 143 (D): CB 40.346 40.346 40.784 -0.438 RESID 143 (D): H 8.985 8.985 8.851 0.134 RESID 144 (A): N 122.309 122.309 120.337 1.972 RESID 144 (A): HA 3.963 3.963 2.990 0.973 RESID 144 (A): C 179.688 179.688 178.482 1.206 RESID 144 (A): CA 55.136 55.136 54.874 0.262 RESID 144 (A): CB 17.566 17.566 17.231 0.335 RESID 144 (A): H 8.476 8.476 7.882 0.594 RESID 145 (Y): N 117.438 117.438 119.004 -1.566 RESID 145 (Y): HA 4.283 4.283 4.213 0.070 RESID 145 (Y): C 177.433 177.433 177.433 0.000 RESID 145 (Y): CA 62.243 62.243 58.767 3.476 RESID 145 (Y): CB 40.171 40.171 38.215 1.956 RESID 145 (Y): H 8.432 8.432 7.580 0.852 RESID 146 (R): N 119.518 119.518 118.521 0.997 RESID 146 (R): HA 3.847 3.847 3.580 0.267 RESID 146 (R): C 179.450 179.450 178.764 0.686 RESID 146 (R): CA 60.242 60.242 59.621 0.621 RESID 146 (R): CB 30.115 30.115 29.727 0.388 RESID 146 (R): H 7.787 7.787 7.998 -0.211 RESID 147 (Q): N 118.457 118.457 118.587 -0.130 RESID 147 (Q): HA 4.101 4.101 4.067 0.034 RESID 147 (Q): C 178.807 178.807 177.591 1.216 RESID 147 (Q): CA 59.183 59.183 58.407 0.776 RESID 147 (Q): CB 28.878 28.878 28.367 0.511 RESID 147 (Q): H 8.960 8.960 8.149 0.811 RESID 148 (S): N 115.758 115.758 116.298 -0.540 RESID 148 (S): HA 4.979 4.979 4.176 0.803 RESID 148 (S): C 178.074 178.074 176.796 1.278 RESID 148 (S): CA 61.511 61.511 62.000 -0.489 RESID 148 (S): CB 63.392 63.392 63.008 0.384 RESID 148 (S): H 8.604 8.604 7.651 0.953 RESID 149 (K): N 125.190 125.190 120.307 4.883 RESID 149 (K): HA 4.022 4.022 3.987 0.035 RESID 149 (K): C 178.788 178.788 179.053 -0.265 RESID 149 (K): CA 58.707 58.707 59.486 -0.779 RESID 149 (K): CB 31.465 31.465 32.282 -0.817 RESID 149 (K): H 8.405 8.405 7.640 0.765 RESID 150 (E): N 118.050 118.050 120.056 -2.006 RESID 150 (E): HA 4.023 4.023 4.062 -0.039 RESID 150 (E): C 179.065 179.065 178.543 0.522 RESID 150 (E): CA 58.880 58.880 59.126 -0.245 RESID 150 (E): CB 29.660 29.660 29.589 0.071 RESID 150 (E): H 7.509 7.509 7.904 -0.395 RESID 151 (K): N 118.439 118.439 115.370 3.069 RESID 151 (K): HA 3.782 3.782 4.161 -0.379 RESID 151 (K): C 178.865 178.865 178.930 -0.065 RESID 151 (K): CA 59.365 59.365 58.663 0.702 RESID 151 (K): CB 32.923 32.923 32.833 0.090 RESID 151 (K): H 8.296 8.296 8.339 -0.043 RESID 152 (T): N 106.470 106.470 116.179 -9.709 RESID 152 (T): HA 4.407 4.407 3.513 0.894 RESID 152 (T): CA 63.772 63.772 65.819 -2.047 RESID 152 (T): CB 70.040 70.040 68.754 1.286 RESID 152 (T): H 8.304 8.304 8.304 0.000 RESID 153 (A): N 123.491 123.491 121.913 1.578 RESID 153 (A): HA 4.252 4.252 4.163 0.089 RESID 153 (A): C 178.775 178.775 178.582 0.193 RESID 153 (A): CA 54.906 54.906 54.475 0.431 RESID 153 (A): CB 18.604 18.604 18.403 0.201 RESID 153 (A): H 7.318 7.318 7.695 -0.377 RESID 154 (S): N 108.783 108.783 111.743 -2.960 RESID 154 (S): HA 4.569 4.569 4.433 0.136 RESID 154 (S): C 174.926 174.926 174.676 0.250 RESID 154 (S): CA 57.983 57.983 58.554 -0.571 RESID 154 (S): H 7.295 7.295 7.746 -0.451 RESID 155 (Y): N 121.552 121.552 122.281 -0.729 RESID 155 (Y): HA 5.148 5.148 4.683 0.465 RESID 155 (Y): C 177.850 177.850 176.133 1.717 RESID 155 (Y): CA 54.351 54.351 56.826 -2.475 RESID 155 (Y): CB 36.657 36.657 37.817 -1.160 RESID 155 (Y): H 7.129 7.129 7.830 -0.701 RESID 156 (T): N 116.123 116.123 117.215 -1.092 RESID 156 (T): HA 4.817 4.817 4.692 0.125 RESID 156 (T): C 175.913 175.913 175.774 0.139 RESID 156 (T): CA 60.021 60.021 59.506 0.515 RESID 156 (T): CB 72.051 72.051 70.650 1.401 RESID 156 (T): H 9.749 9.749 8.043 1.706 RESID 157 (K): N 121.193 121.193 120.938 0.255 RESID 157 (K): HA 3.874 3.874 4.175 -0.301 RESID 157 (K): C 177.224 177.224 178.389 -1.165 RESID 157 (K): CA 61.575 61.575 60.183 1.392 RESID 157 (K): CB 31.986 31.986 32.489 -0.503 RESID 157 (K): H 9.322 9.322 8.781 0.541 RESID 158 (E): N 115.842 115.842 117.076 -1.234 RESID 158 (E): HA 4.015 4.015 3.977 0.038 RESID 158 (E): C 179.589 179.589 178.597 0.992 RESID 158 (E): CA 59.880 59.880 59.430 0.450 RESID 158 (E): CB 28.939 28.939 28.640 0.299 RESID 158 (E): H 8.414 8.414 8.724 -0.310 RESID 159 (D): N 119.833 119.833 120.394 -0.561 RESID 159 (D): HA 4.145 4.145 4.237 -0.092 RESID 159 (D): C 177.210 177.210 178.258 -1.048 RESID 159 (D): CA 57.273 57.273 56.523 0.750 RESID 159 (D): CB 40.562 40.562 39.715 0.847 RESID 159 (D): H 7.341 7.341 7.333 0.008 RESID 160 (W): N 117.696 117.696 121.155 -3.459 RESID 160 (W): HA 4.227 4.227 4.311 -0.084 RESID 160 (W): C 178.283 178.283 178.631 -0.348 RESID 160 (W): CA 60.400 60.400 59.449 0.951 RESID 160 (W): CB 29.643 29.643 29.592 0.051 RESID 160 (W): H 7.892 7.892 7.372 0.520 RESID 161 (Q): N 118.386 118.386 119.128 -0.742 RESID 161 (Q): HA 3.841 3.841 3.857 -0.016 RESID 161 (Q): C 177.368 177.368 177.934 -0.566 RESID 161 (Q): CA 58.701 58.701 59.078 -0.377 RESID 161 (Q): CB 28.879 28.879 28.272 0.607 RESID 161 (Q): H 8.665 8.665 8.593 0.072 RESID 162 (R): N 120.270 120.270 119.215 1.055 RESID 162 (R): HA 4.039 4.039 4.039 0.000 RESID 162 (R): C 178.441 178.441 179.017 -0.576 RESID 162 (R): CA 59.688 59.688 59.191 0.497 RESID 162 (R): CB 28.707 28.707 29.804 -1.097 RESID 162 (R): H 7.530 7.530 7.548 -0.018 RESID 163 (I): N 119.856 119.856 120.772 -0.916 RESID 163 (I): HA 3.272 3.272 3.799 -0.527 RESID 163 (I): C 179.233 179.233 178.213 1.020 RESID 163 (I): CA 65.686 65.686 63.886 1.800 RESID 163 (I): CB 38.278 38.278 37.604 0.674 RESID 163 (I): H 7.971 7.971 7.675 0.296 RESID 164 (Q): N 121.268 121.268 119.577 1.691 RESID 164 (Q): HA 4.266 4.266 3.963 0.303 RESID 164 (Q): C 178.794 178.794 178.847 -0.053 RESID 164 (Q): CA 58.115 58.115 59.051 -0.936 RESID 164 (Q): CB 29.475 29.475 27.773 1.702 RESID 164 (Q): H 8.601 8.601 8.890 -0.289 RESID 165 (D): N 122.162 122.162 118.215 3.947 RESID 165 (D): HA 4.428 4.428 4.372 0.056 RESID 165 (D): C 179.896 179.896 178.800 1.096 RESID 165 (D): CA 57.546 57.546 57.447 0.099 RESID 165 (D): CB 39.524 39.524 39.837 -0.313 RESID 165 (D): H 8.711 8.711 8.716 -0.005 RESID 166 (E): N 121.227 121.227 120.355 0.872 RESID 166 (E): HA 3.956 3.956 4.109 -0.153 RESID 166 (E): C 180.125 180.125 178.291 1.834 RESID 166 (E): CA 59.288 59.288 59.017 0.271 RESID 166 (E): CB 29.458 29.458 29.256 0.202 RESID 166 (E): H 8.566 8.566 7.766 0.800 RESID 167 (A): N 123.246 123.246 122.188 1.058 RESID 167 (A): HA 4.255 4.255 3.817 0.438 RESID 167 (A): C 180.675 180.675 179.243 1.432 RESID 167 (A): CA 55.207 55.207 55.623 -0.416 RESID 167 (A): CB 18.141 18.141 18.078 0.063 RESID 167 (A): H 7.929 7.929 8.350 -0.421 RESID 168 (D): N 120.476 120.476 118.993 1.483 RESID 168 (D): HA 4.441 4.441 4.277 0.164 RESID 168 (D): C 178.499 178.499 178.254 0.245 RESID 168 (D): CA 57.433 57.433 57.242 0.191 RESID 168 (D): CB 40.758 40.758 40.603 0.155 RESID 168 (D): H 8.670 8.670 8.451 0.219 RESID 169 (E): N 120.325 120.325 120.351 -0.026 RESID 169 (E): HA 4.041 4.041 4.014 0.027 RESID 169 (E): C 178.994 178.994 178.881 0.113 RESID 169 (E): CA 59.375 59.375 59.032 0.343 RESID 169 (E): CB 28.864 28.864 29.357 -0.493 RESID 169 (E): H 8.079 8.079 7.943 0.136 RESID 170 (L): N 120.582 120.582 118.892 1.690 RESID 170 (L): HA 4.131 4.131 4.015 0.116 RESID 170 (L): C 179.013 179.013 178.687 0.326 RESID 170 (L): CA 58.045 58.045 57.751 0.294 RESID 170 (L): CB 41.675 41.675 41.714 -0.039 RESID 170 (L): H 7.615 7.615 8.372 -0.757 RESID 171 (T): N 118.834 118.834 116.020 2.814 RESID 171 (T): HA 4.036 4.036 3.842 0.194 RESID 171 (T): C 175.899 175.899 176.816 -0.917 RESID 171 (T): CA 68.163 68.163 66.413 1.750 RESID 171 (T): CB 68.338 68.338 68.199 0.139 RESID 171 (T): H 8.815 8.815 8.134 0.681 RESID 172 (R): N 118.894 118.894 121.674 -2.780 RESID 172 (R): HA 3.885 3.885 3.937 -0.052 RESID 172 (R): C 179.660 179.660 178.944 0.716 RESID 172 (R): CA 60.269 60.269 60.172 0.097 RESID 172 (R): CB 29.990 29.990 30.070 -0.080 RESID 172 (R): H 8.249 8.249 8.584 -0.335 RESID 173 (R): N 120.681 120.681 118.772 1.909 RESID 173 (R): HA 4.030 4.030 4.225 -0.195 RESID 173 (R): C 179.645 179.645 178.920 0.725 RESID 173 (R): CA 59.615 59.615 59.135 0.480 RESID 173 (R): CB 30.566 30.566 29.747 0.819 RESID 173 (R): H 7.961 7.961 8.031 -0.070 RESID 174 (F): N 118.546 118.546 120.482 -1.936 RESID 174 (F): HA 4.292 4.292 4.352 -0.060 RESID 174 (F): C 178.154 178.154 178.154 0.000 RESID 174 (F): CA 63.590 63.590 60.706 2.884 RESID 174 (F): CB 40.383 40.383 38.282 2.101 RESID 174 (F): H 8.548 8.548 8.131 0.417 RESID 175 (V): N 118.935 118.935 120.304 -1.369 RESID 175 (V): HA 3.373 3.373 3.840 -0.467 RESID 175 (V): C 177.099 177.099 178.533 -1.434 RESID 175 (V): CA 67.334 67.334 66.989 0.345 RESID 175 (V): CB 31.745 31.745 31.287 0.458 RESID 175 (V): H 8.770 8.770 8.871 -0.101 RESID 176 (A): N 120.243 120.243 122.323 -2.080 RESID 176 (A): HA 4.162 4.162 4.099 0.063 RESID 176 (A): C 181.643 181.643 179.224 2.419 RESID 176 (A): CA 55.105 55.105 55.268 -0.163 RESID 176 (A): CB 17.765 17.765 18.648 -0.883 RESID 176 (A): H 7.967 7.967 7.865 0.102 RESID 177 (L): N 121.411 121.411 115.749 5.662 RESID 177 (L): HA 3.938 3.938 4.470 -0.532 RESID 177 (L): C 178.694 178.694 178.545 0.149 RESID 177 (L): CA 58.611 58.611 57.523 1.088 RESID 177 (L): CB 41.513 41.513 42.090 -0.577 RESID 177 (L): H 7.634 7.634 8.042 -0.408 RESID 178 (M): N 118.652 118.652 119.996 -1.344 RESID 178 (M): HA 3.564 3.564 3.701 -0.137 RESID 178 (M): C 181.569 181.569 178.158 3.411 RESID 178 (M): CA 59.718 59.718 57.922 1.796 RESID 178 (M): CB 33.450 33.450 31.199 2.251 RESID 178 (M): H 7.940 7.940 8.828 -0.888 RESID 179 (D): N 121.310 121.310 121.492 -0.182 RESID 179 (D): HA 4.371 4.371 4.339 0.032 RESID 179 (D): C 177.730 177.730 177.819 -0.089 RESID 179 (D): CA 56.932 56.932 56.656 0.276 RESID 179 (D): CB 39.826 39.826 39.836 -0.010 RESID 179 (D): H 9.022 9.022 8.370 0.652 RESID 180 (A): N 120.199 120.199 120.116 0.083 RESID 180 (A): HA 4.357 4.357 4.230 0.127 RESID 180 (A): C 177.935 177.935 178.172 -0.237 RESID 180 (A): CA 52.276 52.276 52.323 -0.047 RESID 180 (A): CB 19.028 19.028 18.413 0.615 RESID 180 (A): H 7.667 7.667 7.670 -0.003 RESID 181 (G): N 107.115 107.115 106.397 0.718 RESID 181 (G): C 175.650 175.650 174.405 1.245 RESID 181 (G): CA 45.480 45.480 44.921 0.559 RESID 181 (G): H 7.916 7.916 7.863 0.053 RESID 182 (E): N 120.055 120.055 121.492 -1.437 RESID 182 (E): HA 4.701 4.701 4.641 0.060 RESID 182 (E): CA 54.158 54.158 53.244 0.914 RESID 182 (E): CB 28.461 28.461 30.460 -1.999 RESID 182 (E): H 7.887 7.887 7.626 0.261 RESID 183 (P): HA 4.729 4.729 4.517 0.212 RESID 183 (P): C 177.156 177.156 176.829 0.327 RESID 183 (P): CA 62.595 62.595 62.972 -0.377 RESID 183 (P): CB 33.002 33.002 32.332 0.670 RESID 184 (A): N 124.966 124.966 123.591 1.375 RESID 184 (A): HA 3.372 3.372 3.792 -0.420 RESID 184 (A): C 173.383 173.383 178.068 -4.685 RESID 184 (A): CA 54.234 54.234 53.758 0.476 RESID 184 (A): CB 19.100 19.100 18.255 0.846 RESID 184 (A): H 9.082 9.082 8.527 0.555 RESID 185 (D): N 107.028 107.028 115.688 -8.660 RESID 185 (D): HA 4.474 4.474 4.614 -0.140 RESID 185 (D): C 176.790 176.790 175.942 0.848 RESID 185 (D): CA 50.914 50.914 52.615 -1.701 RESID 185 (D): CB 39.354 39.354 40.404 -1.050 RESID 185 (D): H 7.364 7.364 8.303 -0.939 RESID 186 (S): N 113.421 113.421 116.122 -2.701 RESID 186 (S): HA 4.328 4.328 4.475 -0.147 RESID 186 (S): C 174.699 174.699 175.801 -1.102 RESID 186 (S): CA 57.769 57.769 59.194 -1.425 RESID 186 (S): CB 65.781 65.781 64.391 1.390 RESID 186 (S): H 7.676 7.676 7.497 0.179 RESID 187 (E): N 121.832 121.832 126.688 -4.856 RESID 187 (E): HA 3.698 3.698 3.947 -0.249 RESID 187 (E): C 178.242 178.242 178.560 -0.318 RESID 187 (E): CA 60.525 60.525 60.011 0.514 RESID 187 (E): CB 29.271 29.271 29.474 -0.203 RESID 187 (E): H 9.064 9.064 9.014 0.050 RESID 188 (G): N 103.385 103.385 107.392 -4.007 RESID 188 (G): C 176.865 176.865 175.374 1.491 RESID 188 (G): CA 47.142 47.142 46.596 0.546 RESID 188 (G): H 8.688 8.688 8.444 0.244 RESID 189 (A): N 125.710 125.710 124.156 1.554 RESID 189 (A): HA 4.040 4.040 3.943 0.097 RESID 189 (A): C 179.646 179.646 179.348 0.298 RESID 189 (A): CA 55.511 55.511 54.709 0.802 RESID 189 (A): CB 18.211 18.211 18.680 -0.469 RESID 189 (A): H 7.716 7.716 7.894 -0.178 RESID 190 (M): N 117.503 117.503 117.105 0.398 RESID 190 (M): HA 4.060 4.060 4.137 -0.077 RESID 190 (M): C 178.705 178.705 177.710 0.995 RESID 190 (M): CA 60.473 60.473 57.380 3.093 RESID 190 (M): CB 33.599 33.599 31.966 1.633 RESID 190 (M): H 8.569 8.569 8.699 -0.130 RESID 191 (D): N 119.826 119.826 118.672 1.154 RESID 191 (D): HA 4.276 4.276 4.435 -0.159 RESID 191 (D): C 178.528 178.528 177.881 0.647 RESID 191 (D): CA 57.152 57.152 56.833 0.320 RESID 191 (D): CB 39.009 39.009 39.696 -0.687 RESID 191 (D): H 8.820 8.820 8.050 0.770 RESID 192 (A): N 123.880 123.880 122.446 1.434 RESID 192 (A): HA 3.905 3.905 4.194 -0.289 RESID 192 (A): C 179.032 179.032 179.715 -0.683 RESID 192 (A): CA 55.448 55.448 54.902 0.546 RESID 192 (A): CB 15.703 15.703 17.830 -2.127 RESID 192 (A): H 7.544 7.544 7.191 0.353 RESID 193 (A): N 120.855 120.855 121.150 -0.295 RESID 193 (A): HA 4.358 4.358 4.066 0.292 RESID 193 (A): C 179.427 179.427 179.600 -0.173 RESID 193 (A): CA 55.521 55.521 55.210 0.311 RESID 193 (A): CB 18.361 18.361 18.130 0.231 RESID 193 (A): H 8.435 8.435 7.747 0.688 RESID 194 (E): N 122.123 122.123 118.852 3.271 RESID 194 (E): HA 4.375 4.375 3.934 0.441 RESID 194 (E): C 178.565 178.565 178.808 -0.243 RESID 194 (E): CA 58.780 58.780 59.730 -0.950 RESID 194 (E): CB 27.301 27.301 29.460 -2.159 RESID 194 (E): H 8.778 8.778 7.791 0.987 RESID 195 (D): N 121.253 121.253 119.101 2.152 RESID 195 (D): HA 4.408 4.408 4.387 0.021 RESID 195 (D): C 179.882 179.882 178.297 1.585 RESID 195 (D): CA 57.421 57.421 57.436 -0.015 RESID 195 (D): CB 39.518 39.518 41.030 -1.512 RESID 195 (D): H 8.213 8.213 7.894 0.319 RESID 196 (H): N 124.862 124.862 119.226 5.636 RESID 196 (H): HA 4.172 4.172 4.289 -0.117 RESID 196 (H): C 177.779 177.779 177.765 0.014 RESID 196 (H): CA 61.442 61.442 59.796 1.646 RESID 196 (H): CB 31.474 31.474 30.422 1.052 RESID 196 (H): H 8.857 8.857 8.288 0.569 RESID 197 (R): N 123.019 123.019 119.134 3.885 RESID 197 (R): HA 3.001 3.001 4.012 -1.011 RESID 197 (R): C 178.632 178.632 178.903 -0.271 RESID 197 (R): CA 60.121 60.121 59.093 1.028 RESID 197 (R): CB 30.529 30.529 29.589 0.940 RESID 197 (R): H 8.371 8.371 8.522 -0.151 RESID 198 (Q): N 114.857 114.857 120.128 -5.271 RESID 198 (Q): HA 3.780 3.780 3.879 -0.099 RESID 198 (Q): C 179.002 179.002 178.646 0.356 RESID 198 (Q): CA 58.513 58.513 59.030 -0.517 RESID 198 (Q): CB 27.753 27.753 28.480 -0.727 RESID 198 (Q): H 8.283 8.283 8.150 0.133 RESID 199 (G): N 109.227 109.227 105.977 3.250 RESID 199 (G): C 175.335 175.335 175.256 0.079 RESID 199 (G): CA 46.966 46.966 46.197 0.769 RESID 199 (G): H 8.177 8.177 7.714 0.463 RESID 200 (I): N 123.036 123.036 121.347 1.689 RESID 200 (I): HA 3.493 3.493 3.513 -0.020 RESID 200 (I): C 178.329 178.329 176.432 1.897 RESID 200 (I): CA 64.940 64.940 63.053 1.887 RESID 200 (I): CB 36.330 36.330 37.975 -1.645 RESID 200 (I): H 7.474 7.474 7.216 0.258 RESID 201 (A): N 121.122 121.122 120.885 0.237 RESID 201 (A): HA 4.501 4.501 4.071 0.430 RESID 201 (A): C 179.480 179.480 179.100 0.380 RESID 201 (A): CA 53.082 53.082 54.222 -1.140 RESID 201 (A): CB 18.054 18.054 18.581 -0.527 RESID 201 (A): H 7.739 7.739 7.523 0.216 RESID 202 (R): N 115.981 115.981 114.001 1.980 RESID 202 (R): HA 3.853 3.853 4.138 -0.285 RESID 202 (R): C 177.874 177.874 176.717 1.157 RESID 202 (R): CA 58.391 58.391 57.938 0.453 RESID 202 (R): CB 31.163 31.163 30.063 1.100 RESID 202 (R): H 7.968 7.968 7.498 0.470 RESID 203 (N): N 111.860 111.860 115.714 -3.854 RESID 203 (N): HA 4.362 4.362 5.075 -0.713 RESID 203 (N): C 175.317 175.317 176.117 -0.800 RESID 203 (N): CA 53.644 53.644 54.329 -0.685 RESID 203 (N): CB 40.307 40.307 40.906 -0.599 RESID 203 (N): H 7.591 7.591 7.559 0.032 RESID 204 (H): N 118.469 118.469 115.590 2.879 RESID 204 (H): HA 4.670 4.670 4.921 -0.251 RESID 204 (H): C 172.483 172.483 173.785 -1.302 RESID 204 (H): CA 59.079 59.079 56.204 2.875 RESID 204 (H): CB 33.877 33.877 32.334 1.543 RESID 204 (H): H 8.389 8.389 7.475 0.914 RESID 205 (Y): N 111.831 111.831 115.345 -3.514 RESID 205 (Y): HA 4.363 4.363 4.716 -0.353 RESID 205 (Y): C 173.387 173.387 173.275 0.112 RESID 205 (Y): CA 56.400 56.400 56.406 -0.006 RESID 205 (Y): CB 39.523 39.523 39.733 -0.211 RESID 205 (Y): H 7.240 7.240 8.075 -0.835 RESID 206 (D): N 117.047 117.047 122.325 -5.278 RESID 206 (D): HA 4.033 4.033 4.537 -0.504 RESID 206 (D): C 175.864 175.864 175.810 0.054 RESID 206 (D): CA 56.391 56.391 55.353 1.038 RESID 206 (D): CB 40.166 40.166 40.600 -0.434 RESID 206 (D): H 8.304 8.304 8.527 -0.223 RESID 207 (C): N 125.983 125.983 120.430 5.553 RESID 207 (C): HA 4.694 4.694 4.680 0.014 RESID 207 (C): C 172.708 172.708 174.041 -1.333 RESID 207 (C): CA 57.910 57.910 55.219 2.691 RESID 207 (C): CB 26.861 26.861 30.984 -4.123 RESID 207 (C): H 7.581 7.581 7.638 -0.057 RESID 208 (G): N 113.288 113.288 108.625 4.663 RESID 208 (G): C 173.509 173.509 174.661 -1.152 RESID 208 (G): CA 44.579 44.579 43.340 1.239 RESID 208 (G): H 8.359 8.359 7.691 0.668 RESID 209 (Y): N 116.731 116.731 119.935 -3.204 RESID 209 (Y): HA 3.965 3.965 4.154 -0.189 RESID 209 (Y): C 177.981 177.981 177.798 0.183 RESID 209 (Y): CA 64.964 64.964 62.688 2.276 RESID 209 (Y): CB 38.046 38.046 38.462 -0.416 RESID 209 (Y): H 8.283 8.283 8.392 -0.109 RESID 210 (E): N 119.927 119.927 120.027 -0.100 RESID 210 (E): HA 4.089 4.089 4.067 0.022 RESID 210 (E): C 178.511 178.511 178.875 -0.364 RESID 210 (E): CA 60.166 60.166 59.557 0.609 RESID 210 (E): CB 28.747 28.747 29.321 -0.574 RESID 210 (E): H 8.870 8.870 8.765 0.105 RESID 211 (M): N 120.242 120.242 117.498 2.744 RESID 211 (M): HA 3.914 3.914 4.087 -0.173 RESID 211 (M): CA 57.257 57.257 58.964 -1.707 RESID 211 (M): CB 31.938 31.938 32.501 -0.563 RESID 211 (M): H 8.047 8.047 8.086 -0.039 RESID 212 (H): N 120.018 120.018 116.724 3.294 RESID 212 (H): HA 3.977 3.977 4.561 -0.584 RESID 212 (H): C 178.034 178.034 176.913 1.121 RESID 212 (H): CA 59.099 59.099 57.484 1.615 RESID 212 (H): CB 33.381 33.381 29.234 4.147 RESID 212 (H): H 8.647 8.647 7.985 0.662 RESID 213 (T): N 107.780 107.780 116.856 -9.076 RESID 213 (T): HA 3.775 3.775 3.561 0.214 RESID 213 (T): C 176.569 176.569 175.865 0.704 RESID 213 (T): CA 65.841 65.841 67.126 -1.285 RESID 213 (T): CB 68.584 68.584 68.913 -0.329 RESID 213 (T): H 8.140 8.140 8.183 -0.043 RESID 214 (C): N 120.727 120.727 118.861 1.866 RESID 214 (C): HA 4.039 4.039 4.231 -0.192 RESID 214 (C): CA 63.078 63.078 60.812 2.266 RESID 214 (C): H 7.337 7.337 7.728 -0.391 RESID 215 (L): N 121.760 121.760 123.737 -1.977 RESID 215 (L): HA 3.406 3.406 3.856 -0.450 RESID 215 (L): C 176.549 176.549 178.594 -2.045 RESID 215 (L): CA 57.581 57.581 57.280 0.301 RESID 215 (L): CB 40.459 40.459 41.150 -0.691 RESID 215 (L): H 7.696 7.696 7.342 0.354 RESID 216 (G): N 101.717 101.717 104.625 -2.908 RESID 216 (G): C 174.717 174.717 175.375 -0.658 RESID 216 (G): CA 47.445 47.445 46.849 0.596 RESID 216 (G): H 7.849 7.849 8.312 -0.463 RESID 217 (E): N 115.126 115.126 120.360 -5.234 RESID 217 (E): HA 4.021 4.021 4.152 -0.131 RESID 217 (E): C 179.892 179.892 178.848 1.044 RESID 217 (E): CA 58.378 58.378 58.291 0.087 RESID 217 (E): CB 28.933 28.933 29.599 -0.666 RESID 217 (E): H 7.572 7.572 7.684 -0.112 RESID 218 (M): N 123.032 123.032 119.327 3.705 RESID 218 (M): HA 3.993 3.993 4.362 -0.369 RESID 218 (M): C 177.036 177.036 177.314 -0.278 RESID 218 (M): CA 58.596 58.596 56.773 1.823 RESID 218 (M): CB 32.582 32.582 32.242 0.341 RESID 218 (M): H 7.495 7.495 7.790 -0.295 RESID 219 (Y): N 115.483 115.483 120.628 -5.145 RESID 219 (Y): HA 4.174 4.174 4.041 0.133 RESID 219 (Y): C 176.350 176.350 176.899 -0.549 RESID 219 (Y): CA 56.530 56.530 59.913 -3.384 RESID 219 (Y): CB 35.854 35.854 38.227 -2.373 RESID 219 (Y): H 7.521 7.521 7.626 -0.105 RESID 220 (V): N 109.054 109.054 112.504 -3.450 RESID 220 (V): HA 4.022 4.022 4.139 -0.117 RESID 220 (V): C 176.266 176.266 177.909 -1.643 RESID 220 (V): CA 62.095 62.095 64.116 -2.021 RESID 220 (V): CB 32.980 32.980 31.936 1.044 RESID 220 (V): H 6.817 6.817 7.255 -0.438 RESID 221 (S): N 115.276 115.276 116.696 -1.420 RESID 221 (S): HA 4.368 4.368 4.243 0.125 RESID 221 (S): C 174.071 174.071 175.287 -1.216 RESID 221 (S): CA 59.950 59.950 61.194 -1.244 RESID 221 (S): CB 63.608 63.608 63.334 0.274 RESID 221 (S): H 8.278 8.278 8.245 0.033 RESID 222 (D): N 122.686 122.686 122.776 -0.090 RESID 222 (D): HA 4.962 4.962 4.978 -0.016 RESID 222 (D): C 176.246 176.246 176.203 0.043 RESID 222 (D): CA 52.489 52.489 52.965 -0.476 RESID 222 (D): CB 41.604 41.604 40.201 1.403 RESID 222 (D): H 8.238 8.238 7.853 0.385 RESID 223 (E): N 124.836 124.836 123.559 1.277 RESID 223 (E): HA 4.306 4.306 4.032 0.275 RESID 223 (E): C 177.201 177.201 178.052 -0.851 RESID 223 (E): CA 58.566 58.566 58.924 -0.358 RESID 223 (E): CB 29.326 29.326 29.038 0.288 RESID 223 (E): H 8.932 8.932 8.484 0.448 RESID 224 (R): N 117.537 117.537 118.546 -1.009 RESID 224 (R): HA 4.102 4.102 4.007 0.095 RESID 224 (R): C 181.161 181.161 178.767 2.394 RESID 224 (R): CA 58.642 58.642 59.234 -0.592 RESID 224 (R): CB 30.996 30.996 29.504 1.492 RESID 224 (R): H 8.429 8.429 8.347 0.082 RESID 225 (F): N 116.733 116.733 118.131 -1.398 RESID 225 (F): HA 4.149 4.149 4.471 -0.322 RESID 225 (F): C 177.880 177.880 177.578 0.302 RESID 225 (F): CA 60.916 60.916 62.031 -1.115 RESID 225 (F): CB 39.728 39.728 38.970 0.758 RESID 225 (F): H 7.830 7.830 8.863 -1.033 RESID 226 (T): N 116.162 116.162 115.852 0.310 RESID 226 (T): HA 3.637 3.637 3.925 -0.288 RESID 226 (T): C 176.142 176.142 176.297 -0.155 RESID 226 (T): CA 67.025 67.025 66.976 0.049 RESID 226 (T): CB 68.865 68.865 68.263 0.602 RESID 226 (T): H 8.182 8.182 7.932 0.250 RESID 227 (R): N 115.469 115.469 120.873 -5.404 RESID 227 (R): HA 3.984 3.984 4.004 -0.020 RESID 227 (R): C 178.758 178.758 177.895 0.863 RESID 227 (R): CA 59.109 59.109 59.591 -0.482 RESID 227 (R): CB 30.331 30.331 30.412 -0.081 RESID 227 (R): H 8.388 8.388 8.673 -0.285 RESID 228 (N): N 116.518 116.518 117.057 -0.539 RESID 228 (N): HA 4.637 4.637 4.631 0.006 RESID 228 (N): C 177.791 177.791 177.033 0.758 RESID 228 (N): CA 55.214 55.214 55.664 -0.450 RESID 228 (N): CB 38.118 38.118 38.196 -0.078 RESID 228 (N): H 6.883 6.883 7.669 -0.786 RESID 229 (I): N 122.529 122.529 119.385 3.144 RESID 229 (I): HA 3.824 3.824 3.877 -0.053 RESID 229 (I): C 178.564 178.564 177.534 1.030 RESID 229 (I): CA 65.206 65.206 64.683 0.523 RESID 229 (I): CB 39.514 39.514 38.350 1.164 RESID 229 (I): H 8.636 8.636 7.989 0.647 RESID 230 (D): N 118.458 118.458 120.221 -1.763 RESID 230 (D): HA 4.686 4.686 4.527 0.159 RESID 230 (D): C 177.491 177.491 177.830 -0.339 RESID 230 (D): CA 55.594 55.594 55.771 -0.177 RESID 230 (D): CB 38.864 38.864 40.743 -1.879 RESID 230 (D): H 8.866 8.866 8.605 0.261 RESID 231 (A): N 123.132 123.132 122.586 0.546 RESID 231 (A): HA 4.053 4.053 4.099 -0.046 RESID 231 (A): C 179.554 179.554 178.378 1.176 RESID 231 (A): CA 54.925 54.925 54.434 0.491 RESID 231 (A): CB 18.199 18.199 18.204 -0.005 RESID 231 (A): H 7.074 7.074 7.822 -0.748 RESID 232 (A): N 116.232 116.232 118.859 -2.627 RESID 232 (A): HA 4.203 4.203 4.275 -0.072 RESID 232 (A): C 178.208 178.208 177.231 0.977 RESID 232 (A): CA 53.686 53.686 52.641 1.045 RESID 232 (A): CB 19.446 19.446 20.190 -0.744 RESID 232 (A): H 7.505 7.505 7.656 -0.151 RESID 233 (K): N 116.503 116.503 118.534 -2.031 RESID 233 (K): HA 4.464 4.464 4.714 -0.250 RESID 233 (K): CA 54.363 54.363 53.439 0.924 RESID 233 (K): CB 34.836 34.836 35.625 -0.789 RESID 233 (K): H 6.678 6.678 7.893 -1.215 RESID 234 (P): HA 4.277 4.277 4.679 -0.402 RESID 234 (P): C 177.398 177.398 177.380 0.018 RESID 234 (P): CA 64.067 64.067 63.161 0.906 RESID 234 (P): CB 31.749 31.749 31.244 0.505 RESID 235 (G): N 112.543 112.543 114.284 -1.741 RESID 235 (G): C 174.848 174.848 173.123 1.725 RESID 235 (G): CA 45.098 45.098 45.225 -0.127 RESID 235 (G): H 8.705 8.705 9.628 -0.923 RESID 236 (L): N 126.659 126.659 117.773 8.886 RESID 236 (L): HA 4.270 4.270 4.737 -0.467 RESID 236 (L): C 177.242 177.242 176.703 0.539 RESID 236 (L): CA 57.890 57.890 55.614 2.276 RESID 236 (L): CB 41.658 41.658 43.653 -1.995 RESID 236 (L): H 7.919 7.919 7.675 0.244 RESID 237 (A): N 126.005 126.005 123.840 2.165 RESID 237 (A): HA 3.745 3.745 3.757 -0.012 RESID 237 (A): C 179.077 179.077 178.702 0.375 RESID 237 (A): CA 56.464 56.464 55.120 1.344 RESID 237 (A): CB 17.932 17.932 17.799 0.133 RESID 237 (A): H 10.901 10.901 8.472 2.429 RESID 238 (A): N 118.189 118.189 119.496 -1.307 RESID 238 (A): HA 3.764 3.764 3.995 -0.231 RESID 238 (A): C 178.967 178.967 178.075 0.892 RESID 238 (A): CA 54.549 54.549 54.664 -0.116 RESID 238 (A): CB 17.675 17.675 18.378 -0.703 RESID 238 (A): H 8.168 8.168 8.391 -0.223 RESID 239 (Y): N 121.259 121.259 119.118 2.141 RESID 239 (Y): HA 4.073 4.073 4.245 -0.172 RESID 239 (Y): C 177.802 177.802 177.229 0.573 RESID 239 (Y): CA 62.144 62.144 60.962 1.182 RESID 239 (Y): CB 39.874 39.874 38.297 1.577 RESID 239 (Y): H 7.940 7.940 7.681 0.259 RESID 240 (M): N 116.383 116.383 118.817 -2.434 RESID 240 (M): HA 3.300 3.300 4.120 -0.820 RESID 240 (M): C 177.926 177.926 178.288 -0.362 RESID 240 (M): CA 60.325 60.325 59.852 0.473 RESID 240 (M): CB 33.236 33.236 32.554 0.682 RESID 240 (M): H 9.169 9.169 8.769 0.400 RESID 241 (R): N 118.201 118.201 120.407 -2.206 RESID 241 (R): HA 3.397 3.397 3.985 -0.588 RESID 241 (R): C 178.188 178.188 178.381 -0.193 RESID 241 (R): CA 60.728 60.728 59.498 1.230 RESID 241 (R): CB 28.104 28.104 29.505 -1.401 RESID 241 (R): H 8.479 8.479 7.633 0.846 RESID 242 (D): N 119.314 119.314 119.239 0.075 RESID 242 (D): HA 4.165 4.165 4.350 -0.185 RESID 242 (D): C 178.707 178.707 178.311 0.396 RESID 242 (D): CA 57.489 57.489 56.980 0.509 RESID 242 (D): CB 39.827 39.827 40.178 -0.351 RESID 242 (D): H 8.016 8.016 7.874 0.142 RESID 243 (A): N 127.195 127.195 123.441 3.754 RESID 243 (A): HA 4.399 4.399 4.127 0.272 RESID 243 (A): C 179.891 179.891 179.744 0.147 RESID 243 (A): CA 54.946 54.946 54.510 0.436 RESID 243 (A): CB 19.100 19.100 18.514 0.586 RESID 243 (A): H 8.620 8.620 7.996 0.624 RESID 244 (I): N 120.697 120.697 120.016 0.681 RESID 244 (I): HA 3.540 3.540 3.662 -0.122 RESID 244 (I): C 179.591 179.591 177.245 2.346 RESID 244 (I): CA 65.737 65.737 63.593 2.144 RESID 244 (I): CB 37.579 37.579 38.113 -0.534 RESID 244 (I): H 8.871 8.871 8.323 0.548 RESID 245 (L): N 121.753 121.753 120.631 1.122 RESID 245 (L): HA 3.987 3.987 3.980 0.007 RESID 245 (L): C 179.065 179.065 178.837 0.228 RESID 245 (L): CA 58.462 58.462 57.533 0.929 RESID 245 (L): CB 41.173 41.173 41.650 -0.477 RESID 245 (L): H 8.311 8.311 8.018 0.293 RESID 246 (A): N 121.174 121.174 120.144 1.030 RESID 246 (A): HA 4.081 4.081 3.834 0.247 RESID 246 (A): C 180.864 180.864 179.274 1.590 RESID 246 (A): CA 55.306 55.306 55.120 0.186 RESID 246 (A): CB 16.939 16.939 17.918 -0.979 RESID 246 (A): H 8.100 8.100 7.969 0.131 RESID 247 (N): N 117.391 117.391 117.051 0.340 RESID 247 (N): HA 4.582 4.582 4.161 0.421 RESID 247 (N): C 177.205 177.205 176.859 0.346 RESID 247 (N): CA 56.362 56.362 55.890 0.472 RESID 247 (N): CB 40.264 40.264 38.155 2.109 RESID 247 (N): H 8.948 8.948 7.742 1.206 RESID 248 (A): N 124.544 124.544 119.697 4.847 RESID 248 (A): HA 3.917 3.917 3.943 -0.026 RESID 248 (A): C 180.931 180.931 179.251 1.680 RESID 248 (A): CA 55.851 55.851 54.536 1.315 RESID 248 (A): CB 17.991 17.991 18.484 -0.493 RESID 248 (A): H 8.432 8.432 7.548 0.884 RESID 249 (V): N 120.469 120.469 117.479 2.990 RESID 249 (V): HA 3.575 3.575 3.702 -0.127 RESID 249 (V): C 179.608 179.608 177.244 2.364 RESID 249 (V): CA 66.636 66.636 65.374 1.262 RESID 249 (V): CB 31.449 31.449 31.053 0.396 RESID 249 (V): H 8.214 8.214 7.512 0.702 RESID 250 (R): N 116.667 116.667 116.009 0.658 RESID 250 (R): HA 4.269 4.269 4.211 0.058 RESID 250 (R): C 176.251 176.251 177.824 -1.573 RESID 250 (R): CA 57.938 57.938 56.919 1.019 RESID 250 (R): CB 28.897 28.897 30.209 -1.312 RESID 250 (R): H 7.583 7.583 7.360 0.223 RESID 251 (H): N 115.928 115.928 115.240 0.688 RESID 251 (H): HA 4.472 4.472 4.448 0.024 RESID 251 (H): C 173.245 173.245 174.369 -1.124 RESID 251 (H): CA 56.667 56.667 55.566 1.101 RESID 251 (H): CB 28.543 28.543 28.952 -0.409 RESID 251 (H): H 7.163 7.163 7.876 -0.713 RESID 252 (T): N 118.280 118.280 116.124 2.156 RESID 252 (T): HA 4.517 4.517 4.499 0.018 RESID 252 (T): CA 60.673 60.673 58.445 2.228 RESID 252 (T): CB 70.034 70.034 69.767 0.267 RESID 252 (T): H 7.449 7.449 7.331 0.118 N HA C CA CB H RESID 113 (N): -2.459 -0.027 0.550 -0.153 -0.956 -0.109 RESID 114 (L): -3.464 0.146 1.815 -0.146 0.226 -0.095 RESID 115 (T): 2.875 -0.039 ----- 1.640 -1.484 1.350 RESID 116 (P): ----- 0.306 1.078 0.291 -0.157 ----- RESID 117 (E): 1.272 -0.202 0.912 1.339 -0.253 0.110 RESID 118 (E): 1.254 -0.089 -0.249 0.706 2.342 -0.106 RESID 119 (K): -2.865 -0.266 -0.883 1.062 0.786 0.392 RESID 120 (F): 1.605 0.176 ----- 0.820 0.763 0.857 RESID 121 (E): 1.867 -0.361 -0.138 1.114 0.277 0.028 RESID 122 (V): -4.246 0.050 1.155 0.368 0.599 0.331 RESID 123 (F): -0.639 0.241 1.415 -1.557 -0.541 0.562 RESID 124 (G): 3.588 ----- 0.203 0.994 ----- 0.017 RESID 125 (D): 7.375 0.204 0.702 -1.161 0.361 -0.480 RESID 126 (F): 0.345 -0.227 -0.764 0.247 0.567 -0.452 RESID 127 (D): -2.353 0.436 ----- -0.915 -1.521 0.162 RESID 128 (P): ----- -0.063 1.587 -0.867 0.644 ----- RESID 129 (D): -1.343 0.129 -0.259 -0.695 -0.234 -0.408 RESID 130 (Q): -1.897 -0.190 -3.017 -1.552 -0.880 -1.277 RESID 131 (Y): -3.004 0.337 -3.075 0.752 2.745 -0.577 RESID 132 (E): -2.196 -0.050 -0.632 0.485 1.135 -1.738 RESID 133 (E): 1.491 -0.003 -1.268 0.280 -0.691 0.858 RESID 134 (E): 2.952 -0.228 -1.252 0.199 -0.676 0.601 RESID 135 (V): 2.393 0.046 0.061 -0.245 0.313 -0.422 RESID 136 (R): -2.839 -0.984 1.141 -0.014 0.221 -0.273 RESID 137 (E): 2.621 -0.407 -0.019 0.783 -0.104 0.938 RESID 138 (R): -3.250 -0.265 0.850 0.092 -0.088 0.367 RESID 139 (W): -1.631 0.162 -0.504 -1.531 -1.770 -0.027 RESID 140 (G): 2.116 ----- -0.576 -0.136 ----- -0.623 RESID 141 (N): 4.873 0.383 1.547 -0.395 0.221 -0.042 RESID 142 (T): -5.151 0.206 1.402 -0.302 2.037 0.323 RESID 143 (D): -4.503 0.272 1.128 -0.193 -0.438 0.134 RESID 144 (A): 1.972 0.973 1.206 0.262 0.335 0.594 RESID 145 (Y): -1.566 0.070 0.000 3.476 1.956 0.852 RESID 146 (R): 0.997 0.267 0.686 0.621 0.388 -0.211 RESID 147 (Q): -0.130 0.034 1.216 0.776 0.511 0.811 RESID 148 (S): -0.540 0.803 1.278 -0.489 0.384 0.953 RESID 149 (K): 4.883 0.035 -0.265 -0.779 -0.817 0.765 RESID 150 (E): -2.006 -0.039 0.522 -0.245 0.071 -0.395 RESID 151 (K): 3.069 -0.379 -0.065 0.702 0.090 -0.043 RESID 152 (T): -9.709 0.894 ----- -2.047 1.286 0.000 RESID 153 (A): 1.578 0.089 0.193 0.431 0.201 -0.377 RESID 154 (S): -2.960 0.136 0.250 -0.571 ----- -0.451 RESID 155 (Y): -0.729 0.465 1.717 -2.475 -1.160 -0.701 RESID 156 (T): -1.092 0.125 0.139 0.515 1.401 1.706 RESID 157 (K): 0.255 -0.301 -1.165 1.392 -0.503 0.541 RESID 158 (E): -1.234 0.038 0.992 0.450 0.299 -0.310 RESID 159 (D): -0.561 -0.092 -1.048 0.750 0.847 0.008 RESID 160 (W): -3.459 -0.084 -0.348 0.951 0.051 0.520 RESID 161 (Q): -0.742 -0.016 -0.566 -0.377 0.607 0.072 RESID 162 (R): 1.055 0.000 -0.576 0.497 -1.097 -0.018 RESID 163 (I): -0.916 -0.527 1.020 1.800 0.674 0.296 RESID 164 (Q): 1.691 0.303 -0.053 -0.936 1.702 -0.289 RESID 165 (D): 3.947 0.056 1.096 0.099 -0.313 -0.005 RESID 166 (E): 0.872 -0.153 1.834 0.271 0.202 0.800 RESID 167 (A): 1.058 0.438 1.432 -0.416 0.063 -0.421 RESID 168 (D): 1.483 0.164 0.245 0.191 0.155 0.219 RESID 169 (E): -0.026 0.027 0.113 0.343 -0.493 0.136 RESID 170 (L): 1.690 0.116 0.326 0.294 -0.039 -0.757 RESID 171 (T): 2.814 0.194 -0.917 1.750 0.139 0.681 RESID 172 (R): -2.780 -0.052 0.716 0.097 -0.080 -0.335 RESID 173 (R): 1.909 -0.195 0.725 0.480 0.819 -0.070 RESID 174 (F): -1.936 -0.060 0.000 2.884 2.101 0.417 RESID 175 (V): -1.369 -0.467 -1.434 0.345 0.458 -0.101 RESID 176 (A): -2.080 0.063 2.419 -0.163 -0.883 0.102 RESID 177 (L): 5.662 -0.532 0.149 1.088 -0.577 -0.408 RESID 178 (M): -1.344 -0.137 3.411 1.796 2.251 -0.888 RESID 179 (D): -0.182 0.032 -0.089 0.276 -0.010 0.652 RESID 180 (A): 0.083 0.127 -0.237 -0.047 0.615 -0.003 RESID 181 (G): 0.718 ----- 1.245 0.559 ----- 0.053 RESID 182 (E): -1.437 0.060 ----- 0.914 -1.999 0.261 RESID 183 (P): ----- 0.212 0.327 -0.377 0.670 ----- RESID 184 (A): 1.375 -0.420 -4.685 0.476 0.846 0.555 RESID 185 (D): -8.660 -0.140 0.848 -1.701 -1.050 -0.939 RESID 186 (S): -2.701 -0.147 -1.102 -1.425 1.390 0.179 RESID 187 (E): -4.856 -0.249 -0.318 0.514 -0.203 0.050 RESID 188 (G): -4.007 ----- 1.491 0.546 ----- 0.244 RESID 189 (A): 1.554 0.097 0.298 0.802 -0.469 -0.178 RESID 190 (M): 0.398 -0.077 0.995 3.093 1.633 -0.130 RESID 191 (D): 1.154 -0.159 0.647 0.320 -0.687 0.770 RESID 192 (A): 1.434 -0.289 -0.683 0.546 -2.127 0.353 RESID 193 (A): -0.295 0.292 -0.173 0.311 0.231 0.688 RESID 194 (E): 3.271 0.441 -0.243 -0.950 -2.159 0.987 RESID 195 (D): 2.152 0.021 1.585 -0.015 -1.512 0.319 RESID 196 (H): 5.636 -0.117 0.014 1.646 1.052 0.569 RESID 197 (R): 3.885 -1.011 -0.271 1.028 0.940 -0.151 RESID 198 (Q): -5.271 -0.099 0.356 -0.517 -0.727 0.133 RESID 199 (G): 3.250 ----- 0.079 0.769 ----- 0.463 RESID 200 (I): 1.689 -0.020 1.897 1.887 -1.645 0.258 RESID 201 (A): 0.237 0.430 0.380 -1.140 -0.527 0.216 RESID 202 (R): 1.980 -0.285 1.157 0.453 1.100 0.470 RESID 203 (N): -3.854 -0.713 -0.800 -0.685 -0.599 0.032 RESID 204 (H): 2.879 -0.251 -1.302 2.875 1.543 0.914 RESID 205 (Y): -3.514 -0.353 0.112 -0.006 -0.211 -0.835 RESID 206 (D): -5.278 -0.504 0.054 1.038 -0.434 -0.223 RESID 207 (C): 5.553 0.014 -1.333 2.691 -4.123 -0.057 RESID 208 (G): 4.663 ----- -1.152 1.239 ----- 0.668 RESID 209 (Y): -3.204 -0.189 0.183 2.276 -0.416 -0.109 RESID 210 (E): -0.100 0.022 -0.364 0.609 -0.574 0.105 RESID 211 (M): 2.744 -0.173 ----- -1.707 -0.563 -0.039 RESID 212 (H): 3.294 -0.584 1.121 1.615 4.147 0.662 RESID 213 (T): -9.076 0.214 0.704 -1.285 -0.329 -0.043 RESID 214 (C): 1.866 -0.192 ----- 2.266 ----- -0.391 RESID 215 (L): -1.977 -0.450 -2.045 0.301 -0.691 0.354 RESID 216 (G): -2.908 ----- -0.658 0.596 ----- -0.463 RESID 217 (E): -5.234 -0.131 1.044 0.087 -0.666 -0.112 RESID 218 (M): 3.705 -0.369 -0.278 1.823 0.341 -0.295 RESID 219 (Y): -5.145 0.133 -0.549 -3.384 -2.373 -0.105 RESID 220 (V): -3.450 -0.117 -1.643 -2.021 1.044 -0.438 RESID 221 (S): -1.420 0.125 -1.216 -1.244 0.274 0.033 RESID 222 (D): -0.090 -0.016 0.043 -0.476 1.403 0.385 RESID 223 (E): 1.277 0.275 -0.851 -0.358 0.288 0.448 RESID 224 (R): -1.009 0.095 2.394 -0.592 1.492 0.082 RESID 225 (F): -1.398 -0.322 0.302 -1.115 0.758 -1.033 RESID 226 (T): 0.310 -0.288 -0.155 0.049 0.602 0.250 RESID 227 (R): -5.404 -0.020 0.863 -0.482 -0.081 -0.285 RESID 228 (N): -0.539 0.006 0.758 -0.450 -0.078 -0.786 RESID 229 (I): 3.144 -0.053 1.030 0.523 1.164 0.647 RESID 230 (D): -1.763 0.159 -0.339 -0.177 -1.879 0.261 RESID 231 (A): 0.546 -0.046 1.176 0.491 -0.005 -0.748 RESID 232 (A): -2.627 -0.072 0.977 1.045 -0.744 -0.151 RESID 233 (K): -2.031 -0.250 ----- 0.924 -0.789 -1.215 RESID 234 (P): ----- -0.402 0.018 0.906 0.505 ----- RESID 235 (G): -1.741 ----- 1.725 -0.127 ----- -0.923 RESID 236 (L): 8.886 -0.467 0.539 2.276 -1.995 0.244 RESID 237 (A): 2.165 -0.012 0.375 1.344 0.133 2.429 RESID 238 (A): -1.307 -0.231 0.892 -0.116 -0.703 -0.223 RESID 239 (Y): 2.141 -0.172 0.573 1.182 1.577 0.259 RESID 240 (M): -2.434 -0.820 -0.362 0.473 0.682 0.400 RESID 241 (R): -2.206 -0.588 -0.193 1.230 -1.401 0.846 RESID 242 (D): 0.075 -0.185 0.396 0.509 -0.351 0.142 RESID 243 (A): 3.754 0.272 0.147 0.436 0.586 0.624 RESID 244 (I): 0.681 -0.122 2.346 2.144 -0.534 0.548 RESID 245 (L): 1.122 0.007 0.228 0.929 -0.477 0.293 RESID 246 (A): 1.030 0.247 1.590 0.186 -0.979 0.131 RESID 247 (N): 0.340 0.421 0.346 0.472 2.109 1.206 RESID 248 (A): 4.847 -0.026 1.680 1.315 -0.493 0.884 RESID 249 (V): 2.990 -0.127 2.364 1.262 0.396 0.702 RESID 250 (R): 0.658 0.058 -1.573 1.019 -1.312 0.223 RESID 251 (H): 0.688 0.024 -1.124 1.101 -0.409 -0.713 RESID 252 (T): 2.156 0.018 ----- 2.228 0.267 0.118 DATA CS_STAT_INFO N RMS: 3.097 ppm Count: 137 Average Difference: 0.084 +/- 3.107 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 149 Average Difference: 0.047 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.161 ppm Count: 132 Average Difference: -0.226 +/- 1.143 ppm DATA CS_STAT_INFO CA RMS: 1.162 ppm Count: 141 Average Difference: -0.343 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 1.139 ppm Count: 131 Average Difference: -0.061 +/- 1.142 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 137 Average Difference: -0.108 +/- 0.583 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 112 (I): N 120.180 120.180 122.401 -2.221 RESID 112 (I): HA 4.320 4.320 4.566 -0.246 RESID 112 (I): C 176.436 176.436 175.572 0.864 RESID 112 (I): CA 61.350 61.350 59.991 1.359 RESID 112 (I): CB 38.688 38.688 38.873 -0.185 RESID 112 (I): H 8.735 8.735 8.504 0.231 RESID 113 (N): N 125.593 125.593 127.591 -1.998 RESID 113 (N): HA 4.915 4.915 5.055 -0.140 RESID 113 (N): C 174.326 174.326 174.374 -0.048 RESID 113 (N): CA 52.993 52.993 52.846 0.147 RESID 113 (N): CB 37.402 37.402 38.671 -1.269 RESID 113 (N): H 8.939 8.939 8.901 0.038 RESID 114 (L): N 120.224 120.224 123.067 -2.843 RESID 114 (L): HA 4.943 4.943 4.761 0.182 RESID 114 (L): C 176.954 176.954 175.938 1.016 RESID 114 (L): CA 53.421 53.421 53.659 -0.238 RESID 114 (L): CB 46.761 46.761 46.300 0.461 RESID 114 (L): H 7.667 7.667 7.858 -0.191 RESID 115 (T): N 114.226 114.226 112.653 1.573 RESID 115 (T): HA 4.661 4.661 4.711 -0.050 RESID 115 (T): CA 60.696 60.696 58.584 2.112 RESID 115 (T): CB 67.843 67.843 69.624 -1.781 RESID 115 (T): H 9.357 9.357 8.387 0.970 RESID 116 (P): HA 4.150 4.150 4.096 0.054 RESID 116 (P): C 179.425 179.425 179.245 0.180 RESID 116 (P): CA 66.423 66.423 66.116 0.307 RESID 116 (P): CB 31.661 31.661 31.958 -0.297 RESID 117 (E): N 116.894 116.894 116.988 -0.094 RESID 117 (E): HA 4.117 4.117 4.344 -0.227 RESID 117 (E): C 179.580 179.580 178.738 0.842 RESID 117 (E): CA 60.388 60.388 59.217 1.171 RESID 117 (E): CB 28.810 28.810 29.526 -0.717 RESID 117 (E): H 8.731 8.731 8.543 0.188 RESID 118 (E): N 120.845 120.845 119.187 1.658 RESID 118 (E): HA 4.011 4.011 4.450 -0.439 RESID 118 (E): C 178.520 178.520 179.026 -0.506 RESID 118 (E): CA 58.955 58.955 58.241 0.714 RESID 118 (E): CB 31.576 31.576 29.535 2.041 RESID 118 (E): H 7.779 7.779 8.235 -0.456 RESID 119 (K): N 117.419 117.419 120.114 -2.695 RESID 119 (K): HA 3.741 3.741 4.101 -0.360 RESID 119 (K): C 178.034 178.034 178.958 -0.924 RESID 119 (K): CA 60.446 60.446 59.687 0.759 RESID 119 (K): CB 32.524 32.524 32.134 0.390 RESID 119 (K): H 8.723 8.723 8.706 0.017 RESID 120 (F): N 117.618 117.618 116.517 1.101 RESID 120 (F): HA 4.662 4.662 4.333 0.329 RESID 120 (F): CA 60.444 60.444 60.912 -0.468 RESID 120 (F): CB 38.788 38.788 38.594 0.194 RESID 120 (F): H 7.819 7.819 7.793 0.026 RESID 121 (E): N 119.300 119.300 117.158 2.142 RESID 121 (E): HA 3.793 3.793 4.174 -0.381 RESID 121 (E): C 177.602 177.602 177.586 0.016 RESID 121 (E): CA 59.453 59.453 58.671 0.782 RESID 121 (E): CB 29.815 29.815 29.606 0.209 RESID 121 (E): H 7.898 7.898 7.865 0.033 RESID 122 (V): N 112.645 112.645 117.857 -5.212 RESID 122 (V): HA 3.939 3.939 3.891 0.048 RESID 122 (V): C 177.072 177.072 176.384 0.688 RESID 122 (V): CA 64.288 64.288 64.450 -0.162 RESID 122 (V): CB 33.050 33.050 32.632 0.418 RESID 122 (V): H 7.668 7.668 7.517 0.151 RESID 123 (F): N 116.335 116.335 117.185 -0.850 RESID 123 (F): HA 5.020 5.020 4.879 0.141 RESID 123 (F): C 177.796 177.796 176.434 1.362 RESID 123 (F): CA 56.368 56.368 58.261 -1.893 RESID 123 (F): CB 40.644 40.644 41.098 -0.454 RESID 123 (F): H 8.632 8.632 8.255 0.377 RESID 124 (G): N 112.227 112.227 109.072 3.155 RESID 124 (G): C 174.159 174.159 173.867 0.292 RESID 124 (G): CA 46.478 46.478 45.500 0.978 RESID 124 (G): H 7.974 7.974 7.910 0.064 RESID 125 (D): N 124.513 124.513 117.274 7.239 RESID 125 (D): HA 4.613 4.613 4.441 0.172 RESID 125 (D): C 175.890 175.890 173.838 2.052 RESID 125 (D): CA 54.541 54.541 55.093 -0.552 RESID 125 (D): CB 40.610 40.610 40.901 -0.291 RESID 125 (D): H 8.650 8.650 8.365 0.285 RESID 126 (F): N 121.949 121.949 119.311 2.638 RESID 126 (F): HA 4.152 4.152 4.620 -0.468 RESID 126 (F): C 173.533 173.533 173.109 0.424 RESID 126 (F): CA 58.831 58.831 56.745 2.086 RESID 126 (F): CB 39.973 39.973 40.279 -0.306 RESID 126 (F): H 7.640 7.640 7.689 -0.049 RESID 127 (D): N 125.341 125.341 127.370 -2.029 RESID 127 (D): HA 4.908 4.908 4.435 0.473 RESID 127 (D): CA 48.718 48.718 49.161 -0.443 RESID 127 (D): CB 41.151 41.151 42.617 -1.466 RESID 127 (D): H 7.764 7.764 7.813 -0.049 RESID 128 (P): HA 3.722 3.722 3.859 -0.137 RESID 128 (P): C 179.160 179.160 177.511 1.649 RESID 128 (P): CA 63.531 63.531 64.221 -0.690 RESID 128 (P): CB 32.580 32.580 31.839 0.741 RESID 129 (D): N 117.916 117.916 118.721 -0.805 RESID 129 (D): HA 4.352 4.352 4.245 0.107 RESID 129 (D): C 178.271 178.271 177.640 0.631 RESID 129 (D): CA 56.905 56.905 57.410 -0.505 RESID 129 (D): CB 39.712 39.712 40.721 -1.009 RESID 129 (D): H 7.758 7.758 8.017 -0.259 RESID 130 (Q): N 116.475 116.475 116.988 -0.513 RESID 130 (Q): HA 3.827 3.827 3.994 -0.167 RESID 130 (Q): C 176.033 176.033 178.430 -2.397 RESID 130 (Q): CA 57.050 57.050 58.037 -0.987 RESID 130 (Q): CB 27.825 27.825 27.799 0.026 RESID 130 (Q): H 7.015 7.015 7.918 -0.903 RESID 131 (Y): N 114.293 114.293 118.273 -3.980 RESID 131 (Y): HA 4.716 4.716 4.426 0.290 RESID 131 (Y): C 174.868 174.868 177.541 -2.673 RESID 131 (Y): CA 57.346 57.346 57.381 -0.035 RESID 131 (Y): CB 39.648 39.648 37.557 2.091 RESID 131 (Y): H 6.769 6.769 7.103 -0.334 RESID 132 (E): N 119.006 119.006 121.280 -2.274 RESID 132 (E): HA 3.928 3.928 3.961 -0.033 RESID 132 (E): C 178.378 178.378 178.581 -0.203 RESID 132 (E): CA 60.171 60.171 59.909 0.262 RESID 132 (E): CB 30.065 30.065 29.171 0.894 RESID 132 (E): H 6.833 6.833 8.469 -1.636 RESID 133 (E): N 119.319 119.319 117.656 1.663 RESID 133 (E): HA 4.022 4.022 3.987 0.035 RESID 133 (E): C 177.728 177.728 178.686 -0.958 RESID 133 (E): CA 59.325 59.325 59.342 -0.017 RESID 133 (E): CB 28.294 28.294 29.011 -0.717 RESID 133 (E): H 8.611 8.611 7.765 0.846 RESID 134 (E): N 122.908 122.908 120.640 2.268 RESID 134 (E): HA 3.826 3.826 4.010 -0.184 RESID 134 (E): C 177.780 177.780 178.770 -0.990 RESID 134 (E): CA 59.062 59.062 58.889 0.173 RESID 134 (E): CB 28.532 28.532 29.411 -0.879 RESID 134 (E): H 8.094 8.094 7.685 0.409 RESID 135 (V): N 118.079 118.079 116.795 1.284 RESID 135 (V): HA 3.342 3.342 3.556 -0.214 RESID 135 (V): C 177.633 177.633 177.714 -0.081 RESID 135 (V): CA 65.657 65.657 65.904 -0.247 RESID 135 (V): CB 31.449 31.449 31.337 0.112 RESID 135 (V): H 8.085 8.085 8.164 -0.079 RESID 136 (R): N 117.865 117.865 120.559 -2.694 RESID 136 (R): HA 3.125 3.125 4.090 -0.965 RESID 136 (R): C 179.034 179.034 177.748 1.286 RESID 136 (R): CA 59.253 59.253 59.093 0.160 RESID 136 (R): CB 29.856 29.856 29.770 0.086 RESID 136 (R): H 7.456 7.456 7.619 -0.163 RESID 137 (E): N 120.727 120.727 117.600 3.127 RESID 137 (E): HA 3.714 3.714 4.061 -0.347 RESID 137 (E): C 178.690 178.690 178.804 -0.114 RESID 137 (E): CA 59.274 59.274 58.789 0.485 RESID 137 (E): CB 29.360 29.360 29.726 -0.366 RESID 137 (E): H 8.517 8.517 7.678 0.839 RESID 138 (R): N 115.311 115.311 118.730 -3.419 RESID 138 (R): HA 3.567 3.567 3.946 -0.379 RESID 138 (R): C 178.897 178.897 177.830 1.067 RESID 138 (R): CA 58.754 58.754 58.408 0.346 RESID 138 (R): CB 29.960 29.960 29.177 0.783 RESID 138 (R): H 8.090 8.090 7.482 0.608 RESID 139 (W): N 114.241 114.241 117.711 -3.470 RESID 139 (W): HA 5.078 5.078 4.803 0.275 RESID 139 (W): C 177.169 177.169 177.503 -0.334 RESID 139 (W): CA 56.174 56.174 57.678 -1.504 RESID 139 (W): CB 28.194 28.194 29.533 -1.339 RESID 139 (W): H 7.805 7.805 7.363 0.442 RESID 140 (G): N 110.185 110.185 107.662 2.523 RESID 140 (G): C 173.518 173.518 174.274 -0.756 RESID 140 (G): CA 46.717 46.717 46.776 -0.059 RESID 140 (G): H 7.639 7.639 8.151 -0.512 RESID 141 (N): N 116.211 116.211 111.953 4.258 RESID 141 (N): HA 5.069 5.069 4.696 0.373 RESID 141 (N): C 175.838 175.838 174.428 1.410 RESID 141 (N): CA 52.249 52.249 52.622 -0.373 RESID 141 (N): CB 38.104 38.104 37.898 0.206 RESID 141 (N): H 8.387 8.387 8.489 -0.102 RESID 142 (T): N 110.347 110.347 115.271 -4.924 RESID 142 (T): HA 4.704 4.704 4.524 0.180 RESID 142 (T): C 175.832 175.832 174.982 0.850 RESID 142 (T): CA 61.180 61.180 61.433 -0.253 RESID 142 (T): CB 72.857 72.857 70.417 2.440 RESID 142 (T): H 7.907 7.907 7.763 0.144 RESID 143 (D): N 123.392 123.392 127.823 -4.431 RESID 143 (D): HA 4.565 4.565 4.313 0.252 RESID 143 (D): C 178.225 178.225 177.255 0.970 RESID 143 (D): CA 57.387 57.387 57.980 -0.593 RESID 143 (D): CB 40.346 40.346 40.526 -0.180 RESID 143 (D): H 8.985 8.985 8.804 0.181 RESID 144 (A): N 122.309 122.309 121.556 0.753 RESID 144 (A): HA 3.963 3.963 3.395 0.568 RESID 144 (A): C 179.688 179.688 178.350 1.338 RESID 144 (A): CA 55.136 55.136 54.875 0.261 RESID 144 (A): CB 17.566 17.566 17.482 0.084 RESID 144 (A): H 8.476 8.476 7.915 0.561 RESID 145 (Y): N 117.438 117.438 119.246 -1.808 RESID 145 (Y): HA 4.283 4.283 4.229 0.054 RESID 145 (Y): C 177.433 177.433 177.620 -0.187 RESID 145 (Y): CA 62.243 62.243 59.305 2.938 RESID 145 (Y): CB 40.171 40.171 37.921 2.250 RESID 145 (Y): H 8.432 8.432 7.870 0.562 RESID 146 (R): N 119.518 119.518 116.972 2.546 RESID 146 (R): HA 3.847 3.847 3.593 0.254 RESID 146 (R): C 179.450 179.450 178.856 0.594 RESID 146 (R): CA 60.242 60.242 59.479 0.763 RESID 146 (R): CB 30.115 30.115 29.682 0.433 RESID 146 (R): H 7.787 7.787 7.541 0.246 RESID 147 (Q): N 118.457 118.457 118.137 0.320 RESID 147 (Q): HA 4.101 4.101 4.208 -0.107 RESID 147 (Q): C 178.807 178.807 178.256 0.551 RESID 147 (Q): CA 59.183 59.183 58.843 0.340 RESID 147 (Q): CB 28.878 28.878 28.204 0.674 RESID 147 (Q): H 8.960 8.960 7.840 1.120 RESID 148 (S): N 115.758 115.758 116.832 -1.074 RESID 148 (S): HA 4.979 4.979 4.183 0.796 RESID 148 (S): C 178.074 178.074 176.667 1.407 RESID 148 (S): CA 61.511 61.511 62.312 -0.801 RESID 148 (S): CB 63.392 63.392 63.086 0.306 RESID 148 (S): H 8.604 8.604 7.906 0.698 RESID 149 (K): N 125.190 125.190 120.437 4.753 RESID 149 (K): HA 4.022 4.022 3.988 0.034 RESID 149 (K): C 178.788 178.788 178.904 -0.116 RESID 149 (K): CA 58.707 58.707 59.610 -0.903 RESID 149 (K): CB 31.465 31.465 32.099 -0.634 RESID 149 (K): H 8.405 8.405 7.571 0.834 RESID 150 (E): N 118.050 118.050 119.527 -1.477 RESID 150 (E): HA 4.023 4.023 3.990 0.033 RESID 150 (E): C 179.065 179.065 178.460 0.605 RESID 150 (E): CA 58.880 58.880 59.337 -0.457 RESID 150 (E): CB 29.660 29.660 29.734 -0.074 RESID 150 (E): H 7.509 7.509 7.751 -0.242 RESID 151 (K): N 118.439 118.439 115.289 3.150 RESID 151 (K): HA 3.782 3.782 4.157 -0.375 RESID 151 (K): C 178.865 178.865 178.861 0.004 RESID 151 (K): CA 59.365 59.365 58.335 1.030 RESID 151 (K): CB 32.923 32.923 32.629 0.294 RESID 151 (K): H 8.296 8.296 8.149 0.147 RESID 152 (T): N 106.470 106.470 115.980 -9.510 RESID 152 (T): HA 4.407 4.407 3.619 0.788 RESID 152 (T): CA 63.772 63.772 65.937 -2.165 RESID 152 (T): CB 70.040 70.040 68.885 1.155 RESID 152 (T): H 8.304 8.304 8.308 -0.004 RESID 153 (A): N 123.491 123.491 122.353 1.138 RESID 153 (A): HA 4.252 4.252 4.450 -0.198 RESID 153 (A): C 178.775 178.775 178.323 0.452 RESID 153 (A): CA 54.906 54.906 54.383 0.523 RESID 153 (A): CB 18.604 18.604 18.497 0.107 RESID 153 (A): H 7.318 7.318 7.624 -0.306 RESID 154 (S): N 108.783 108.783 112.536 -3.753 RESID 154 (S): HA 4.569 4.569 4.375 0.194 RESID 154 (S): C 174.926 174.926 174.948 -0.022 RESID 154 (S): CA 57.983 57.983 58.922 -0.939 RESID 154 (S): H 7.295 7.295 7.615 -0.320 RESID 155 (Y): N 121.552 121.552 122.832 -1.280 RESID 155 (Y): HA 5.148 5.148 4.381 0.767 RESID 155 (Y): C 177.850 177.850 176.139 1.711 RESID 155 (Y): CA 54.351 54.351 57.402 -3.051 RESID 155 (Y): CB 36.657 36.657 38.077 -1.420 RESID 155 (Y): H 7.129 7.129 7.571 -0.442 RESID 156 (T): N 116.123 116.123 117.342 -1.219 RESID 156 (T): HA 4.817 4.817 4.563 0.254 RESID 156 (T): C 175.913 175.913 175.655 0.258 RESID 156 (T): CA 60.021 60.021 59.148 0.873 RESID 156 (T): CB 72.051 72.051 70.805 1.246 RESID 156 (T): H 9.749 9.749 8.077 1.672 RESID 157 (K): N 121.193 121.193 121.829 -0.636 RESID 157 (K): HA 3.874 3.874 4.140 -0.266 RESID 157 (K): C 177.224 177.224 178.568 -1.344 RESID 157 (K): CA 61.575 61.575 60.315 1.260 RESID 157 (K): CB 31.986 31.986 32.467 -0.481 RESID 157 (K): H 9.322 9.322 8.896 0.426 RESID 158 (E): N 115.842 115.842 117.768 -1.926 RESID 158 (E): HA 4.015 4.015 3.939 0.076 RESID 158 (E): C 179.589 179.589 178.698 0.891 RESID 158 (E): CA 59.880 59.880 59.492 0.388 RESID 158 (E): CB 28.939 28.939 28.629 0.310 RESID 158 (E): H 8.414 8.414 8.574 -0.160 RESID 159 (D): N 119.833 119.833 120.204 -0.371 RESID 159 (D): HA 4.145 4.145 4.161 -0.016 RESID 159 (D): C 177.210 177.210 178.098 -0.888 RESID 159 (D): CA 57.273 57.273 56.586 0.687 RESID 159 (D): CB 40.562 40.562 39.999 0.563 RESID 159 (D): H 7.341 7.341 7.324 0.017 RESID 160 (W): N 117.696 117.696 121.149 -3.453 RESID 160 (W): HA 4.227 4.227 4.240 -0.013 RESID 160 (W): C 178.283 178.283 178.692 -0.409 RESID 160 (W): CA 60.400 60.400 59.210 1.190 RESID 160 (W): CB 29.643 29.643 29.438 0.205 RESID 160 (W): H 7.892 7.892 7.325 0.567 RESID 161 (Q): N 118.386 118.386 119.210 -0.824 RESID 161 (Q): HA 3.841 3.841 3.838 0.003 RESID 161 (Q): C 177.368 177.368 178.073 -0.705 RESID 161 (Q): CA 58.701 58.701 58.950 -0.249 RESID 161 (Q): CB 28.879 28.879 28.247 0.632 RESID 161 (Q): H 8.665 8.665 8.244 0.421 RESID 162 (R): N 120.270 120.270 119.675 0.595 RESID 162 (R): HA 4.039 4.039 4.015 0.024 RESID 162 (R): C 178.441 178.441 179.139 -0.698 RESID 162 (R): CA 59.688 59.688 59.310 0.378 RESID 162 (R): CB 28.707 28.707 29.871 -1.164 RESID 162 (R): H 7.530 7.530 7.586 -0.056 RESID 163 (I): N 119.856 119.856 120.673 -0.817 RESID 163 (I): HA 3.272 3.272 3.800 -0.528 RESID 163 (I): C 179.233 179.233 178.293 0.940 RESID 163 (I): CA 65.686 65.686 63.546 2.140 RESID 163 (I): CB 38.278 38.278 37.669 0.609 RESID 163 (I): H 7.971 7.971 7.667 0.304 RESID 164 (Q): N 121.268 121.268 119.086 2.182 RESID 164 (Q): HA 4.266 4.266 3.881 0.385 RESID 164 (Q): C 178.794 178.794 178.628 0.166 RESID 164 (Q): CA 58.115 58.115 59.004 -0.889 RESID 164 (Q): CB 29.475 29.475 27.818 1.657 RESID 164 (Q): H 8.601 8.601 8.771 -0.170 RESID 165 (D): N 122.162 122.162 118.731 3.431 RESID 165 (D): HA 4.428 4.428 4.287 0.141 RESID 165 (D): C 179.896 179.896 178.357 1.539 RESID 165 (D): CA 57.546 57.546 57.759 -0.213 RESID 165 (D): CB 39.524 39.524 40.708 -1.184 RESID 165 (D): H 8.711 8.711 8.551 0.160 RESID 166 (E): N 121.227 121.227 119.674 1.553 RESID 166 (E): HA 3.956 3.956 4.095 -0.139 RESID 166 (E): C 180.125 180.125 178.281 1.844 RESID 166 (E): CA 59.288 59.288 59.001 0.287 RESID 166 (E): CB 29.458 29.458 29.231 0.227 RESID 166 (E): H 8.566 8.566 7.472 1.094 RESID 167 (A): N 123.246 123.246 122.146 1.100 RESID 167 (A): HA 4.255 4.255 3.884 0.371 RESID 167 (A): C 180.675 180.675 179.631 1.044 RESID 167 (A): CA 55.207 55.207 55.244 -0.037 RESID 167 (A): CB 18.141 18.141 18.129 0.012 RESID 167 (A): H 7.929 7.929 8.132 -0.203 RESID 168 (D): N 120.476 120.476 118.800 1.676 RESID 168 (D): HA 4.441 4.441 4.239 0.202 RESID 168 (D): C 178.499 178.499 178.137 0.362 RESID 168 (D): CA 57.433 57.433 57.526 -0.093 RESID 168 (D): CB 40.758 40.758 40.893 -0.135 RESID 168 (D): H 8.670 8.670 8.478 0.192 RESID 169 (E): N 120.325 120.325 120.418 -0.093 RESID 169 (E): HA 4.041 4.041 4.000 0.041 RESID 169 (E): C 178.994 178.994 178.736 0.258 RESID 169 (E): CA 59.375 59.375 59.207 0.168 RESID 169 (E): CB 28.864 28.864 29.367 -0.503 RESID 169 (E): H 8.079 8.079 7.877 0.202 RESID 170 (L): N 120.582 120.582 118.610 1.972 RESID 170 (L): HA 4.131 4.131 4.042 0.089 RESID 170 (L): C 179.013 179.013 178.528 0.485 RESID 170 (L): CA 58.045 58.045 57.834 0.211 RESID 170 (L): CB 41.675 41.675 41.697 -0.022 RESID 170 (L): H 7.615 7.615 8.283 -0.668 RESID 171 (T): N 118.834 118.834 116.513 2.321 RESID 171 (T): HA 4.036 4.036 3.816 0.220 RESID 171 (T): C 175.899 175.899 176.421 -0.522 RESID 171 (T): CA 68.163 68.163 67.373 0.790 RESID 171 (T): CB 68.338 68.338 68.394 -0.056 RESID 171 (T): H 8.815 8.815 8.036 0.779 RESID 172 (R): N 118.894 118.894 121.468 -2.574 RESID 172 (R): HA 3.885 3.885 3.881 0.004 RESID 172 (R): C 179.660 179.660 178.792 0.868 RESID 172 (R): CA 60.269 60.269 60.458 -0.189 RESID 172 (R): CB 29.990 29.990 30.024 -0.034 RESID 172 (R): H 8.249 8.249 8.545 -0.296 RESID 173 (R): N 120.681 120.681 118.780 1.901 RESID 173 (R): HA 4.030 4.030 4.187 -0.157 RESID 173 (R): C 179.645 179.645 178.935 0.710 RESID 173 (R): CA 59.615 59.615 59.193 0.422 RESID 173 (R): CB 30.566 30.566 29.688 0.878 RESID 173 (R): H 7.961 7.961 8.019 -0.058 RESID 174 (F): N 118.546 118.546 120.217 -1.671 RESID 174 (F): HA 4.292 4.292 4.366 -0.074 RESID 174 (F): C 178.154 178.154 178.193 -0.039 RESID 174 (F): CA 63.590 63.590 60.617 2.973 RESID 174 (F): CB 40.383 40.383 38.200 2.183 RESID 174 (F): H 8.548 8.548 8.049 0.499 RESID 175 (V): N 118.935 118.935 120.551 -1.616 RESID 175 (V): HA 3.373 3.373 3.557 -0.184 RESID 175 (V): C 177.099 177.099 177.989 -0.890 RESID 175 (V): CA 67.334 67.334 66.858 0.476 RESID 175 (V): CB 31.745 31.745 31.054 0.691 RESID 175 (V): H 8.770 8.770 8.865 -0.095 RESID 176 (A): N 120.243 120.243 121.821 -1.578 RESID 176 (A): HA 4.162 4.162 4.073 0.089 RESID 176 (A): C 181.643 181.643 179.309 2.334 RESID 176 (A): CA 55.105 55.105 55.158 -0.053 RESID 176 (A): CB 17.765 17.765 18.752 -0.987 RESID 176 (A): H 7.967 7.967 8.040 -0.073 RESID 177 (L): N 121.411 121.411 115.871 5.540 RESID 177 (L): HA 3.938 3.938 4.267 -0.329 RESID 177 (L): C 178.694 178.694 178.456 0.238 RESID 177 (L): CA 58.611 58.611 57.622 0.989 RESID 177 (L): CB 41.513 41.513 42.084 -0.571 RESID 177 (L): H 7.634 7.634 8.048 -0.414 RESID 178 (M): N 118.652 118.652 119.945 -1.293 RESID 178 (M): HA 3.564 3.564 3.640 -0.076 RESID 178 (M): C 181.569 181.569 178.167 3.402 RESID 178 (M): CA 59.718 59.718 57.718 2.000 RESID 178 (M): CB 33.450 33.450 31.119 2.331 RESID 178 (M): H 7.940 7.940 8.847 -0.907 RESID 179 (D): N 121.310 121.310 121.175 0.135 RESID 179 (D): HA 4.371 4.371 4.303 0.068 RESID 179 (D): C 177.730 177.730 177.615 0.115 RESID 179 (D): CA 56.932 56.932 56.694 0.238 RESID 179 (D): CB 39.826 39.826 40.590 -0.764 RESID 179 (D): H 9.022 9.022 8.437 0.586 RESID 180 (A): N 120.199 120.199 120.189 0.010 RESID 180 (A): HA 4.357 4.357 4.218 0.139 RESID 180 (A): C 177.935 177.935 178.012 -0.077 RESID 180 (A): CA 52.276 52.276 52.292 -0.016 RESID 180 (A): CB 19.028 19.028 18.543 0.485 RESID 180 (A): H 7.667 7.667 7.705 -0.038 RESID 181 (G): N 107.115 107.115 106.275 0.840 RESID 181 (G): C 175.650 175.650 174.458 1.192 RESID 181 (G): CA 45.480 45.480 44.979 0.501 RESID 181 (G): H 7.916 7.916 7.860 0.056 RESID 182 (E): N 120.055 120.055 121.986 -1.931 RESID 182 (E): HA 4.701 4.701 4.663 0.038 RESID 182 (E): CA 54.158 54.158 53.250 0.908 RESID 182 (E): CB 28.461 28.461 30.209 -1.748 RESID 182 (E): H 7.887 7.887 7.626 0.261 RESID 183 (P): HA 4.729 4.729 4.456 0.273 RESID 183 (P): C 177.156 177.156 177.096 0.060 RESID 183 (P): CA 62.595 62.595 62.916 -0.321 RESID 183 (P): CB 33.002 33.002 32.794 0.208 RESID 184 (A): N 124.966 124.966 123.389 1.577 RESID 184 (A): HA 3.372 3.372 3.865 -0.493 RESID 184 (A): C 173.383 173.383 177.981 -4.598 RESID 184 (A): CA 54.234 54.234 53.936 0.298 RESID 184 (A): CB 19.100 19.100 18.410 0.690 RESID 184 (A): H 9.082 9.082 8.632 0.450 RESID 185 (D): N 107.028 107.028 116.389 -9.361 RESID 185 (D): HA 4.474 4.474 4.623 -0.149 RESID 185 (D): C 176.790 176.790 175.655 1.135 RESID 185 (D): CA 50.914 50.914 53.760 -2.846 RESID 185 (D): CB 39.354 39.354 40.448 -1.094 RESID 185 (D): H 7.364 7.364 8.410 -1.046 RESID 186 (S): N 113.421 113.421 115.963 -2.542 RESID 186 (S): HA 4.328 4.328 4.424 -0.096 RESID 186 (S): C 174.699 174.699 175.767 -1.068 RESID 186 (S): CA 57.769 57.769 59.196 -1.427 RESID 186 (S): CB 65.781 65.781 64.583 1.198 RESID 186 (S): H 7.676 7.676 7.503 0.173 RESID 187 (E): N 121.832 121.832 126.395 -4.563 RESID 187 (E): HA 3.698 3.698 4.053 -0.355 RESID 187 (E): C 178.242 178.242 178.636 -0.394 RESID 187 (E): CA 60.525 60.525 60.876 -0.351 RESID 187 (E): CB 29.271 29.271 29.287 -0.016 RESID 187 (E): H 9.064 9.064 8.976 0.088 RESID 188 (G): N 103.385 103.385 107.551 -4.166 RESID 188 (G): C 176.865 176.865 175.573 1.292 RESID 188 (G): CA 47.142 47.142 46.843 0.299 RESID 188 (G): H 8.688 8.688 8.508 0.180 RESID 189 (A): N 125.710 125.710 124.489 1.221 RESID 189 (A): HA 4.040 4.040 4.084 -0.044 RESID 189 (A): C 179.646 179.646 179.477 0.169 RESID 189 (A): CA 55.511 55.511 54.518 0.993 RESID 189 (A): CB 18.211 18.211 18.338 -0.127 RESID 189 (A): H 7.716 7.716 7.577 0.139 RESID 190 (M): N 117.503 117.503 116.999 0.504 RESID 190 (M): HA 4.060 4.060 4.058 0.002 RESID 190 (M): C 178.705 178.705 177.858 0.847 RESID 190 (M): CA 60.473 60.473 58.712 1.761 RESID 190 (M): CB 33.599 33.599 32.374 1.225 RESID 190 (M): H 8.569 8.569 8.716 -0.147 RESID 191 (D): N 119.826 119.826 120.249 -0.423 RESID 191 (D): HA 4.276 4.276 4.425 -0.149 RESID 191 (D): C 178.528 178.528 178.312 0.216 RESID 191 (D): CA 57.152 57.152 57.259 -0.107 RESID 191 (D): CB 39.009 39.009 40.110 -1.101 RESID 191 (D): H 8.820 8.820 8.059 0.761 RESID 192 (A): N 123.880 123.880 122.493 1.387 RESID 192 (A): HA 3.905 3.905 4.254 -0.349 RESID 192 (A): C 179.032 179.032 179.665 -0.633 RESID 192 (A): CA 55.448 55.448 54.974 0.475 RESID 192 (A): CB 15.703 15.703 18.024 -2.321 RESID 192 (A): H 7.544 7.544 7.244 0.300 RESID 193 (A): N 120.855 120.855 121.278 -0.423 RESID 193 (A): HA 4.358 4.358 4.046 0.312 RESID 193 (A): C 179.427 179.427 179.599 -0.172 RESID 193 (A): CA 55.521 55.521 55.247 0.274 RESID 193 (A): CB 18.361 18.361 18.120 0.241 RESID 193 (A): H 8.435 8.435 7.896 0.539 RESID 194 (E): N 122.123 122.123 119.443 2.680 RESID 194 (E): HA 4.375 4.375 4.028 0.347 RESID 194 (E): C 178.565 178.565 178.698 -0.133 RESID 194 (E): CA 58.780 58.780 59.907 -1.127 RESID 194 (E): CB 27.301 27.301 29.493 -2.192 RESID 194 (E): H 8.778 8.778 7.913 0.865 RESID 195 (D): N 121.253 121.253 119.114 2.139 RESID 195 (D): HA 4.408 4.408 4.395 0.013 RESID 195 (D): C 179.882 179.882 178.407 1.475 RESID 195 (D): CA 57.421 57.421 57.155 0.266 RESID 195 (D): CB 39.518 39.518 40.840 -1.322 RESID 195 (D): H 8.213 8.213 7.918 0.295 RESID 196 (H): N 124.862 124.862 120.421 4.441 RESID 196 (H): HA 4.172 4.172 4.259 -0.087 RESID 196 (H): C 177.779 177.779 177.783 -0.004 RESID 196 (H): CA 61.442 61.442 59.982 1.460 RESID 196 (H): CB 31.474 31.474 30.363 1.111 RESID 196 (H): H 8.857 8.857 8.343 0.514 RESID 197 (R): N 123.019 123.019 118.860 4.159 RESID 197 (R): HA 3.001 3.001 3.819 -0.818 RESID 197 (R): C 178.632 178.632 178.898 -0.266 RESID 197 (R): CA 60.121 60.121 59.118 1.003 RESID 197 (R): CB 30.529 30.529 29.823 0.706 RESID 197 (R): H 8.371 8.371 8.828 -0.457 RESID 198 (Q): N 114.857 114.857 118.479 -3.622 RESID 198 (Q): HA 3.780 3.780 3.977 -0.197 RESID 198 (Q): C 179.002 179.002 178.791 0.211 RESID 198 (Q): CA 58.513 58.513 59.089 -0.576 RESID 198 (Q): CB 27.753 27.753 28.099 -0.346 RESID 198 (Q): H 8.283 8.283 8.727 -0.444 RESID 199 (G): N 109.227 109.227 106.516 2.711 RESID 199 (G): C 175.335 175.335 175.626 -0.291 RESID 199 (G): CA 46.966 46.966 46.260 0.706 RESID 199 (G): H 8.177 8.177 7.799 0.378 RESID 200 (I): N 123.036 123.036 121.557 1.479 RESID 200 (I): HA 3.493 3.493 3.576 -0.083 RESID 200 (I): C 178.329 178.329 176.313 2.016 RESID 200 (I): CA 64.940 64.940 63.282 1.658 RESID 200 (I): CB 36.330 36.330 38.015 -1.685 RESID 200 (I): H 7.474 7.474 7.661 -0.187 RESID 201 (A): N 121.122 121.122 120.934 0.188 RESID 201 (A): HA 4.501 4.501 4.063 0.438 RESID 201 (A): C 179.480 179.480 179.058 0.422 RESID 201 (A): CA 53.082 53.082 54.206 -1.124 RESID 201 (A): CB 18.054 18.054 18.632 -0.578 RESID 201 (A): H 7.739 7.739 7.474 0.265 RESID 202 (R): N 115.981 115.981 114.381 1.600 RESID 202 (R): HA 3.853 3.853 4.133 -0.280 RESID 202 (R): C 177.874 177.874 176.954 0.920 RESID 202 (R): CA 58.391 58.391 56.706 1.685 RESID 202 (R): CB 31.163 31.163 29.925 1.238 RESID 202 (R): H 7.968 7.968 7.462 0.506 RESID 203 (N): N 111.860 111.860 114.550 -2.690 RESID 203 (N): HA 4.362 4.362 4.758 -0.396 RESID 203 (N): C 175.317 175.317 175.181 0.136 RESID 203 (N): CA 53.644 53.644 53.776 -0.132 RESID 203 (N): CB 40.307 40.307 41.143 -0.836 RESID 203 (N): H 7.591 7.591 7.390 0.201 RESID 204 (H): N 118.469 118.469 114.619 3.850 RESID 204 (H): HA 4.670 4.670 4.762 -0.092 RESID 204 (H): C 172.483 172.483 173.321 -0.838 RESID 204 (H): CA 59.079 59.079 55.801 3.278 RESID 204 (H): CB 33.877 33.877 31.067 2.810 RESID 204 (H): H 8.389 8.389 7.101 1.288 RESID 205 (Y): N 111.831 111.831 114.577 -2.746 RESID 205 (Y): HA 4.363 4.363 4.726 -0.363 RESID 205 (Y): C 173.387 173.387 172.975 0.412 RESID 205 (Y): CA 56.400 56.400 56.232 0.168 RESID 205 (Y): CB 39.523 39.523 38.925 0.598 RESID 205 (Y): H 7.240 7.240 7.283 -0.043 RESID 206 (D): N 117.047 117.047 121.061 -4.014 RESID 206 (D): HA 4.033 4.033 4.842 -0.809 RESID 206 (D): C 175.864 175.864 175.419 0.445 RESID 206 (D): CA 56.391 56.391 54.859 1.532 RESID 206 (D): CB 40.166 40.166 40.608 -0.442 RESID 206 (D): H 8.304 8.304 8.522 -0.218 RESID 207 (C): N 125.983 125.983 123.533 2.450 RESID 207 (C): HA 4.694 4.694 4.685 0.009 RESID 207 (C): C 172.708 172.708 174.329 -1.621 RESID 207 (C): CA 57.910 57.910 58.124 -0.214 RESID 207 (C): CB 26.861 26.861 31.698 -4.837 RESID 207 (C): H 7.581 7.581 8.080 -0.499 RESID 208 (G): N 113.288 113.288 109.161 4.127 RESID 208 (G): C 173.509 173.509 174.451 -0.942 RESID 208 (G): CA 44.579 44.579 43.639 0.940 RESID 208 (G): H 8.359 8.359 8.272 0.087 RESID 209 (Y): N 116.731 116.731 119.616 -2.885 RESID 209 (Y): HA 3.965 3.965 4.277 -0.312 RESID 209 (Y): C 177.981 177.981 177.837 0.144 RESID 209 (Y): CA 64.964 64.964 61.827 3.137 RESID 209 (Y): CB 38.046 38.046 38.636 -0.590 RESID 209 (Y): H 8.283 8.283 8.416 -0.133 RESID 210 (E): N 119.927 119.927 119.825 0.102 RESID 210 (E): HA 4.089 4.089 4.079 0.010 RESID 210 (E): C 178.511 178.511 178.866 -0.355 RESID 210 (E): CA 60.166 60.166 59.778 0.388 RESID 210 (E): CB 28.747 28.747 29.314 -0.568 RESID 210 (E): H 8.870 8.870 8.763 0.107 RESID 211 (M): N 120.242 120.242 117.556 2.686 RESID 211 (M): HA 3.914 3.914 4.163 -0.249 RESID 211 (M): CA 57.257 57.257 57.937 -0.680 RESID 211 (M): CB 31.938 31.938 31.198 0.740 RESID 211 (M): H 8.047 8.047 7.980 0.067 RESID 212 (H): N 120.018 120.018 116.862 3.156 RESID 212 (H): HA 3.977 3.977 4.450 -0.473 RESID 212 (H): C 178.034 178.034 177.008 1.026 RESID 212 (H): CA 59.099 59.099 58.137 0.962 RESID 212 (H): CB 33.381 33.381 29.582 3.799 RESID 212 (H): H 8.647 8.647 8.047 0.600 RESID 213 (T): N 107.780 107.780 117.680 -9.900 RESID 213 (T): HA 3.775 3.775 3.593 0.182 RESID 213 (T): C 176.569 176.569 175.616 0.953 RESID 213 (T): CA 65.841 65.841 67.600 -1.759 RESID 213 (T): CB 68.584 68.584 68.733 -0.149 RESID 213 (T): H 8.140 8.140 8.106 0.034 RESID 214 (C): N 120.727 120.727 120.059 0.668 RESID 214 (C): HA 4.039 4.039 4.205 -0.166 RESID 214 (C): CA 63.078 63.078 61.108 1.970 RESID 214 (C): H 7.337 7.337 7.661 -0.324 RESID 215 (L): N 121.760 121.760 122.512 -0.752 RESID 215 (L): HA 3.406 3.406 3.936 -0.530 RESID 215 (L): C 176.549 176.549 178.860 -2.311 RESID 215 (L): CA 57.581 57.581 57.380 0.201 RESID 215 (L): CB 40.459 40.459 41.061 -0.602 RESID 215 (L): H 7.696 7.696 7.307 0.389 RESID 216 (G): N 101.717 101.717 104.655 -2.938 RESID 216 (G): C 174.717 174.717 175.599 -0.882 RESID 216 (G): CA 47.445 47.445 47.085 0.360 RESID 216 (G): H 7.849 7.849 8.480 -0.631 RESID 217 (E): N 115.126 115.126 121.442 -6.316 RESID 217 (E): HA 4.021 4.021 4.162 -0.141 RESID 217 (E): C 179.892 179.892 178.682 1.210 RESID 217 (E): CA 58.378 58.378 58.489 -0.111 RESID 217 (E): CB 28.933 28.933 29.345 -0.412 RESID 217 (E): H 7.572 7.572 7.573 -0.001 RESID 218 (M): N 123.032 123.032 118.594 4.438 RESID 218 (M): HA 3.993 3.993 4.363 -0.370 RESID 218 (M): C 177.036 177.036 177.984 -0.948 RESID 218 (M): CA 58.596 58.596 56.468 2.128 RESID 218 (M): CB 32.582 32.582 31.740 0.842 RESID 218 (M): H 7.495 7.495 7.608 -0.113 RESID 219 (Y): N 115.483 115.483 121.868 -6.385 RESID 219 (Y): HA 4.174 4.174 3.984 0.190 RESID 219 (Y): C 176.350 176.350 177.224 -0.874 RESID 219 (Y): CA 56.530 56.530 60.601 -4.071 RESID 219 (Y): CB 35.854 35.854 38.103 -2.249 RESID 219 (Y): H 7.521 7.521 7.583 -0.062 RESID 220 (V): N 109.054 109.054 116.075 -7.021 RESID 220 (V): HA 4.022 4.022 3.782 0.240 RESID 220 (V): C 176.266 176.266 177.603 -1.337 RESID 220 (V): CA 62.095 62.095 64.288 -2.193 RESID 220 (V): CB 32.980 32.980 31.866 1.114 RESID 220 (V): H 6.817 6.817 7.875 -1.058 RESID 221 (S): N 115.276 115.276 113.536 1.740 RESID 221 (S): HA 4.368 4.368 4.253 0.115 RESID 221 (S): C 174.071 174.071 174.989 -0.918 RESID 221 (S): CA 59.950 59.950 60.637 -0.687 RESID 221 (S): CB 63.608 63.608 63.516 0.092 RESID 221 (S): H 8.278 8.278 7.780 0.498 RESID 222 (D): N 122.686 122.686 121.565 1.121 RESID 222 (D): HA 4.962 4.962 4.822 0.140 RESID 222 (D): C 176.246 176.246 176.261 -0.015 RESID 222 (D): CA 52.489 52.489 54.498 -2.009 RESID 222 (D): CB 41.604 41.604 41.954 -0.350 RESID 222 (D): H 8.238 8.238 7.644 0.594 RESID 223 (E): N 124.836 124.836 125.571 -0.735 RESID 223 (E): HA 4.306 4.306 4.112 0.194 RESID 223 (E): C 177.201 177.201 178.238 -1.037 RESID 223 (E): CA 58.566 58.566 59.537 -0.971 RESID 223 (E): CB 29.326 29.326 29.918 -0.592 RESID 223 (E): H 8.932 8.932 9.066 -0.134 RESID 224 (R): N 117.537 117.537 117.496 0.041 RESID 224 (R): HA 4.102 4.102 4.149 -0.047 RESID 224 (R): C 181.161 181.161 178.874 2.287 RESID 224 (R): CA 58.642 58.642 59.137 -0.495 RESID 224 (R): CB 30.996 30.996 29.851 1.145 RESID 224 (R): H 8.429 8.429 8.456 -0.027 RESID 225 (F): N 116.733 116.733 118.686 -1.953 RESID 225 (F): HA 4.149 4.149 4.505 -0.356 RESID 225 (F): C 177.880 177.880 177.534 0.346 RESID 225 (F): CA 60.916 60.916 61.789 -0.873 RESID 225 (F): CB 39.728 39.728 38.963 0.765 RESID 225 (F): H 7.830 7.830 7.638 0.192 RESID 226 (T): N 116.162 116.162 115.706 0.456 RESID 226 (T): HA 3.637 3.637 3.917 -0.280 RESID 226 (T): C 176.142 176.142 176.345 -0.203 RESID 226 (T): CA 67.025 67.025 66.945 0.080 RESID 226 (T): CB 68.865 68.865 68.299 0.566 RESID 226 (T): H 8.182 8.182 8.182 0.000 RESID 227 (R): N 115.469 115.469 120.666 -5.197 RESID 227 (R): HA 3.984 3.984 4.526 -0.542 RESID 227 (R): C 178.758 178.758 178.354 0.404 RESID 227 (R): CA 59.109 59.109 58.858 0.251 RESID 227 (R): CB 30.331 30.331 29.975 0.356 RESID 227 (R): H 8.388 8.388 8.487 -0.099 RESID 228 (N): N 116.518 116.518 117.324 -0.806 RESID 228 (N): HA 4.637 4.637 4.625 0.012 RESID 228 (N): C 177.791 177.791 177.107 0.684 RESID 228 (N): CA 55.214 55.214 55.907 -0.693 RESID 228 (N): CB 38.118 38.118 38.594 -0.476 RESID 228 (N): H 6.883 6.883 7.703 -0.820 RESID 229 (I): N 122.529 122.529 119.457 3.072 RESID 229 (I): HA 3.824 3.824 3.862 -0.038 RESID 229 (I): C 178.564 178.564 177.366 1.198 RESID 229 (I): CA 65.206 65.206 64.659 0.547 RESID 229 (I): CB 39.514 39.514 38.411 1.103 RESID 229 (I): H 8.636 8.636 8.059 0.577 RESID 230 (D): N 118.458 118.458 120.136 -1.678 RESID 230 (D): HA 4.686 4.686 4.512 0.174 RESID 230 (D): C 177.491 177.491 178.132 -0.641 RESID 230 (D): CA 55.594 55.594 56.172 -0.578 RESID 230 (D): CB 38.864 38.864 39.731 -0.867 RESID 230 (D): H 8.866 8.866 8.725 0.141 RESID 231 (A): N 123.132 123.132 122.205 0.927 RESID 231 (A): HA 4.053 4.053 4.078 -0.025 RESID 231 (A): C 179.554 179.554 178.558 0.996 RESID 231 (A): CA 54.925 54.925 54.508 0.417 RESID 231 (A): CB 18.199 18.199 17.942 0.257 RESID 231 (A): H 7.074 7.074 7.768 -0.694 RESID 232 (A): N 116.232 116.232 118.752 -2.520 RESID 232 (A): HA 4.203 4.203 4.271 -0.068 RESID 232 (A): C 178.208 178.208 177.220 0.988 RESID 232 (A): CA 53.686 53.686 52.623 1.062 RESID 232 (A): CB 19.446 19.446 20.133 -0.687 RESID 232 (A): H 7.505 7.505 7.672 -0.167 RESID 233 (K): N 116.503 116.503 118.895 -2.392 RESID 233 (K): HA 4.464 4.464 4.615 -0.151 RESID 233 (K): CA 54.363 54.363 53.540 0.823 RESID 233 (K): CB 34.836 34.836 35.081 -0.245 RESID 233 (K): H 6.678 6.678 8.043 -1.365 RESID 234 (P): HA 4.277 4.277 4.433 -0.156 RESID 234 (P): C 177.398 177.398 177.302 0.096 RESID 234 (P): CA 64.067 64.067 63.526 0.541 RESID 234 (P): CB 31.749 31.749 31.339 0.410 RESID 235 (G): N 112.543 112.543 112.027 0.516 RESID 235 (G): C 174.848 174.848 173.357 1.491 RESID 235 (G): CA 45.098 45.098 45.169 -0.071 RESID 235 (G): H 8.705 8.705 8.592 0.113 RESID 236 (L): N 126.659 126.659 119.434 7.225 RESID 236 (L): HA 4.270 4.270 4.659 -0.389 RESID 236 (L): C 177.242 177.242 176.512 0.730 RESID 236 (L): CA 57.890 57.890 56.963 0.927 RESID 236 (L): CB 41.658 41.658 42.278 -0.620 RESID 236 (L): H 7.919 7.919 7.895 0.024 RESID 237 (A): N 126.005 126.005 122.617 3.388 RESID 237 (A): HA 3.745 3.745 3.840 -0.095 RESID 237 (A): C 179.077 179.077 178.922 0.155 RESID 237 (A): CA 56.464 56.464 55.077 1.387 RESID 237 (A): CB 17.932 17.932 17.620 0.312 RESID 237 (A): H 10.901 10.901 8.566 2.335 RESID 238 (A): N 118.189 118.189 120.612 -2.423 RESID 238 (A): HA 3.764 3.764 4.109 -0.344 RESID 238 (A): C 178.967 178.967 178.781 0.186 RESID 238 (A): CA 54.549 54.549 54.469 0.080 RESID 238 (A): CB 17.675 17.675 18.400 -0.725 RESID 238 (A): H 8.168 8.168 8.571 -0.403 RESID 239 (Y): N 121.259 121.259 120.470 0.789 RESID 239 (Y): HA 4.073 4.073 4.627 -0.554 RESID 239 (Y): C 177.802 177.802 177.827 -0.025 RESID 239 (Y): CA 62.144 62.144 60.846 1.298 RESID 239 (Y): CB 39.874 39.874 38.307 1.567 RESID 239 (Y): H 7.940 7.940 8.327 -0.387 RESID 240 (M): N 116.383 116.383 118.423 -2.040 RESID 240 (M): HA 3.300 3.300 4.082 -0.782 RESID 240 (M): C 177.926 177.926 178.314 -0.388 RESID 240 (M): CA 60.325 60.325 60.158 0.167 RESID 240 (M): CB 33.236 33.236 32.527 0.709 RESID 240 (M): H 9.169 9.169 8.803 0.366 RESID 241 (R): N 118.201 118.201 120.806 -2.605 RESID 241 (R): HA 3.397 3.397 4.006 -0.609 RESID 241 (R): C 178.188 178.188 178.122 0.066 RESID 241 (R): CA 60.728 60.728 59.792 0.936 RESID 241 (R): CB 28.104 28.104 29.873 -1.769 RESID 241 (R): H 8.479 8.479 7.840 0.639 RESID 242 (D): N 119.314 119.314 118.636 0.678 RESID 242 (D): HA 4.165 4.165 4.315 -0.150 RESID 242 (D): C 178.707 178.707 178.350 0.357 RESID 242 (D): CA 57.489 57.489 56.837 0.652 RESID 242 (D): CB 39.827 39.827 39.752 0.075 RESID 242 (D): H 8.016 8.016 8.339 -0.323 RESID 243 (A): N 127.195 127.195 122.672 4.523 RESID 243 (A): HA 4.399 4.399 4.106 0.293 RESID 243 (A): C 179.891 179.891 179.639 0.252 RESID 243 (A): CA 54.946 54.946 54.310 0.636 RESID 243 (A): CB 19.100 19.100 18.420 0.680 RESID 243 (A): H 8.620 8.620 7.970 0.650 RESID 244 (I): N 120.697 120.697 120.076 0.621 RESID 244 (I): HA 3.540 3.540 3.657 -0.117 RESID 244 (I): C 179.591 179.591 177.259 2.332 RESID 244 (I): CA 65.737 65.737 63.524 2.213 RESID 244 (I): CB 37.579 37.579 38.095 -0.516 RESID 244 (I): H 8.871 8.871 8.358 0.513 RESID 245 (L): N 121.753 121.753 120.542 1.211 RESID 245 (L): HA 3.987 3.987 3.947 0.040 RESID 245 (L): C 179.065 179.065 178.762 0.303 RESID 245 (L): CA 58.462 58.462 57.546 0.916 RESID 245 (L): CB 41.173 41.173 41.649 -0.476 RESID 245 (L): H 8.311 8.311 8.131 0.180 RESID 246 (A): N 121.174 121.174 120.112 1.062 RESID 246 (A): HA 4.081 4.081 3.828 0.253 RESID 246 (A): C 180.864 180.864 179.238 1.626 RESID 246 (A): CA 55.306 55.306 55.112 0.194 RESID 246 (A): CB 16.939 16.939 17.898 -0.959 RESID 246 (A): H 8.100 8.100 7.935 0.165 RESID 247 (N): N 117.391 117.391 117.183 0.208 RESID 247 (N): HA 4.582 4.582 4.224 0.358 RESID 247 (N): C 177.205 177.205 176.879 0.326 RESID 247 (N): CA 56.362 56.362 55.713 0.649 RESID 247 (N): CB 40.264 40.264 38.238 2.026 RESID 247 (N): H 8.948 8.948 7.810 1.138 RESID 248 (A): N 124.544 124.544 119.586 4.958 RESID 248 (A): HA 3.917 3.917 3.949 -0.032 RESID 248 (A): C 180.931 180.931 179.453 1.478 RESID 248 (A): CA 55.851 55.851 54.610 1.241 RESID 248 (A): CB 17.991 17.991 18.448 -0.457 RESID 248 (A): H 8.432 8.432 7.456 0.976 RESID 249 (V): N 120.469 120.469 119.716 0.753 RESID 249 (V): HA 3.575 3.575 3.670 -0.095 RESID 249 (V): C 179.608 179.608 177.790 1.818 RESID 249 (V): CA 66.636 66.636 66.014 0.622 RESID 249 (V): CB 31.449 31.449 31.526 -0.077 RESID 249 (V): H 8.214 8.214 7.512 0.702 RESID 250 (R): N 116.667 116.667 117.428 -0.761 RESID 250 (R): HA 4.269 4.269 4.129 0.140 RESID 250 (R): C 176.251 176.251 177.631 -1.380 RESID 250 (R): CA 57.938 57.938 57.788 0.150 RESID 250 (R): CB 28.897 28.897 29.772 -0.875 RESID 250 (R): H 7.583 7.583 7.491 0.092 RESID 251 (H): N 115.928 115.928 118.406 -2.478 RESID 251 (H): HA 4.472 4.472 4.335 0.137 RESID 251 (H): C 173.245 173.245 175.565 -2.320 RESID 251 (H): CA 56.667 56.667 57.123 -0.456 RESID 251 (H): CB 28.543 28.543 29.395 -0.852 RESID 251 (H): H 7.163 7.163 7.718 -0.555 RESID 252 (T): N 118.280 118.280 116.647 1.633 RESID 252 (T): HA 4.517 4.517 4.154 0.363 RESID 252 (T): CA 60.673 60.673 61.915 -1.242 RESID 252 (T): CB 70.034 70.034 69.827 0.207 RESID 252 (T): H 7.449 7.449 7.426 0.023 N HA C CA CB H RESID 113 (N): -1.998 -0.140 -0.048 0.147 -1.269 0.038 RESID 114 (L): -2.843 0.182 1.016 -0.238 0.461 -0.191 RESID 115 (T): 1.573 -0.050 ----- 2.112 -1.781 0.970 RESID 116 (P): ----- 0.054 0.180 0.307 -0.297 ----- RESID 117 (E): -0.094 -0.227 0.842 1.171 -0.717 0.188 RESID 118 (E): 1.658 -0.439 -0.506 0.714 2.041 -0.456 RESID 119 (K): -2.695 -0.360 -0.924 0.759 0.390 0.017 RESID 120 (F): 1.101 0.329 ----- -0.468 0.194 0.026 RESID 121 (E): 2.142 -0.381 0.016 0.782 0.209 0.033 RESID 122 (V): -5.212 0.048 0.688 -0.162 0.418 0.151 RESID 123 (F): -0.850 0.141 1.362 -1.893 -0.454 0.377 RESID 124 (G): 3.155 ----- 0.292 0.978 ----- 0.064 RESID 125 (D): 7.239 0.172 2.052 -0.552 -0.291 0.285 RESID 126 (F): 2.638 -0.468 0.424 2.086 -0.306 -0.049 RESID 127 (D): -2.029 0.473 ----- -0.443 -1.466 -0.049 RESID 128 (P): ----- -0.137 1.649 -0.690 0.741 ----- RESID 129 (D): -0.805 0.107 0.631 -0.505 -1.009 -0.259 RESID 130 (Q): -0.513 -0.167 -2.397 -0.987 0.026 -0.903 RESID 131 (Y): -3.980 0.290 -2.673 -0.035 2.091 -0.334 RESID 132 (E): -2.274 -0.033 -0.203 0.262 0.894 -1.636 RESID 133 (E): 1.663 0.035 -0.958 -0.017 -0.717 0.846 RESID 134 (E): 2.268 -0.184 -0.990 0.173 -0.879 0.409 RESID 135 (V): 1.284 -0.214 -0.081 -0.247 0.112 -0.079 RESID 136 (R): -2.694 -0.965 1.286 0.160 0.086 -0.163 RESID 137 (E): 3.127 -0.347 -0.114 0.485 -0.366 0.839 RESID 138 (R): -3.419 -0.379 1.067 0.346 0.783 0.608 RESID 139 (W): -3.470 0.275 -0.334 -1.504 -1.339 0.442 RESID 140 (G): 2.523 ----- -0.756 -0.059 ----- -0.512 RESID 141 (N): 4.258 0.373 1.410 -0.373 0.206 -0.102 RESID 142 (T): -4.924 0.180 0.850 -0.253 2.440 0.144 RESID 143 (D): -4.431 0.252 0.970 -0.593 -0.180 0.181 RESID 144 (A): 0.753 0.568 1.338 0.261 0.084 0.561 RESID 145 (Y): -1.808 0.054 -0.187 2.938 2.250 0.562 RESID 146 (R): 2.546 0.254 0.594 0.763 0.433 0.246 RESID 147 (Q): 0.320 -0.107 0.551 0.340 0.674 1.120 RESID 148 (S): -1.074 0.796 1.407 -0.801 0.306 0.698 RESID 149 (K): 4.753 0.034 -0.116 -0.903 -0.634 0.834 RESID 150 (E): -1.477 0.033 0.605 -0.457 -0.074 -0.242 RESID 151 (K): 3.150 -0.375 0.004 1.030 0.294 0.147 RESID 152 (T): -9.510 0.788 ----- -2.165 1.155 -0.004 RESID 153 (A): 1.138 -0.198 0.452 0.523 0.107 -0.306 RESID 154 (S): -3.753 0.194 -0.022 -0.939 ----- -0.320 RESID 155 (Y): -1.280 0.767 1.711 -3.051 -1.420 -0.442 RESID 156 (T): -1.219 0.254 0.258 0.873 1.246 1.672 RESID 157 (K): -0.636 -0.266 -1.344 1.260 -0.481 0.426 RESID 158 (E): -1.926 0.076 0.891 0.388 0.310 -0.160 RESID 159 (D): -0.371 -0.016 -0.888 0.687 0.563 0.017 RESID 160 (W): -3.453 -0.013 -0.409 1.190 0.205 0.567 RESID 161 (Q): -0.824 0.003 -0.705 -0.249 0.632 0.421 RESID 162 (R): 0.595 0.024 -0.698 0.378 -1.164 -0.056 RESID 163 (I): -0.817 -0.528 0.940 2.140 0.609 0.304 RESID 164 (Q): 2.182 0.385 0.166 -0.889 1.657 -0.170 RESID 165 (D): 3.431 0.141 1.539 -0.213 -1.184 0.160 RESID 166 (E): 1.553 -0.139 1.844 0.287 0.227 1.094 RESID 167 (A): 1.100 0.371 1.044 -0.037 0.012 -0.203 RESID 168 (D): 1.676 0.202 0.362 -0.093 -0.135 0.192 RESID 169 (E): -0.093 0.041 0.258 0.168 -0.503 0.202 RESID 170 (L): 1.972 0.089 0.485 0.211 -0.022 -0.668 RESID 171 (T): 2.321 0.220 -0.522 0.790 -0.056 0.779 RESID 172 (R): -2.574 0.004 0.868 -0.189 -0.034 -0.296 RESID 173 (R): 1.901 -0.157 0.710 0.422 0.878 -0.058 RESID 174 (F): -1.671 -0.074 -0.039 2.973 2.183 0.499 RESID 175 (V): -1.616 -0.184 -0.890 0.476 0.691 -0.095 RESID 176 (A): -1.578 0.089 2.334 -0.053 -0.987 -0.073 RESID 177 (L): 5.540 -0.329 0.238 0.989 -0.571 -0.414 RESID 178 (M): -1.293 -0.076 3.402 2.000 2.331 -0.907 RESID 179 (D): 0.135 0.068 0.115 0.238 -0.764 0.586 RESID 180 (A): 0.010 0.139 -0.077 -0.016 0.485 -0.038 RESID 181 (G): 0.840 ----- 1.192 0.501 ----- 0.056 RESID 182 (E): -1.931 0.038 ----- 0.908 -1.748 0.261 RESID 183 (P): ----- 0.273 0.060 -0.321 0.208 ----- RESID 184 (A): 1.577 -0.493 -4.598 0.298 0.690 0.450 RESID 185 (D): -9.361 -0.149 1.135 -2.846 -1.094 -1.046 RESID 186 (S): -2.542 -0.096 -1.068 -1.427 1.198 0.173 RESID 187 (E): -4.563 -0.355 -0.394 -0.351 -0.016 0.088 RESID 188 (G): -4.166 ----- 1.292 0.299 ----- 0.180 RESID 189 (A): 1.221 -0.044 0.169 0.993 -0.127 0.139 RESID 190 (M): 0.504 0.002 0.847 1.761 1.225 -0.147 RESID 191 (D): -0.423 -0.149 0.216 -0.107 -1.101 0.761 RESID 192 (A): 1.387 -0.349 -0.633 0.475 -2.321 0.300 RESID 193 (A): -0.423 0.312 -0.172 0.274 0.241 0.539 RESID 194 (E): 2.680 0.347 -0.133 -1.127 -2.192 0.865 RESID 195 (D): 2.139 0.013 1.475 0.266 -1.322 0.295 RESID 196 (H): 4.441 -0.087 -0.004 1.460 1.111 0.514 RESID 197 (R): 4.159 -0.818 -0.266 1.003 0.706 -0.457 RESID 198 (Q): -3.622 -0.197 0.211 -0.576 -0.346 -0.444 RESID 199 (G): 2.711 ----- -0.291 0.706 ----- 0.378 RESID 200 (I): 1.479 -0.083 2.016 1.658 -1.685 -0.187 RESID 201 (A): 0.188 0.438 0.422 -1.124 -0.578 0.265 RESID 202 (R): 1.600 -0.280 0.920 1.685 1.238 0.506 RESID 203 (N): -2.690 -0.396 0.136 -0.132 -0.836 0.201 RESID 204 (H): 3.850 -0.092 -0.838 3.278 2.810 1.288 RESID 205 (Y): -2.746 -0.363 0.412 0.168 0.598 -0.043 RESID 206 (D): -4.014 -0.809 0.445 1.532 -0.442 -0.218 RESID 207 (C): 2.450 0.009 -1.621 -0.214 -4.837 -0.499 RESID 208 (G): 4.127 ----- -0.942 0.940 ----- 0.087 RESID 209 (Y): -2.885 -0.312 0.144 3.137 -0.590 -0.133 RESID 210 (E): 0.102 0.010 -0.355 0.388 -0.568 0.107 RESID 211 (M): 2.686 -0.249 ----- -0.680 0.740 0.067 RESID 212 (H): 3.156 -0.473 1.026 0.962 3.799 0.600 RESID 213 (T): -9.900 0.182 0.953 -1.759 -0.149 0.034 RESID 214 (C): 0.668 -0.166 ----- 1.970 ----- -0.324 RESID 215 (L): -0.752 -0.530 -2.311 0.201 -0.602 0.389 RESID 216 (G): -2.938 ----- -0.882 0.360 ----- -0.631 RESID 217 (E): -6.316 -0.141 1.210 -0.111 -0.412 -0.001 RESID 218 (M): 4.438 -0.370 -0.948 2.128 0.842 -0.113 RESID 219 (Y): -6.385 0.190 -0.874 -4.071 -2.249 -0.062 RESID 220 (V): -7.021 0.240 -1.337 -2.193 1.114 -1.058 RESID 221 (S): 1.740 0.115 -0.918 -0.687 0.092 0.498 RESID 222 (D): 1.121 0.140 -0.015 -2.009 -0.350 0.594 RESID 223 (E): -0.735 0.194 -1.037 -0.971 -0.592 -0.134 RESID 224 (R): 0.041 -0.047 2.287 -0.495 1.145 -0.027 RESID 225 (F): -1.953 -0.356 0.346 -0.873 0.765 0.192 RESID 226 (T): 0.456 -0.280 -0.203 0.080 0.566 0.000 RESID 227 (R): -5.197 -0.542 0.404 0.251 0.356 -0.099 RESID 228 (N): -0.806 0.012 0.684 -0.693 -0.476 -0.820 RESID 229 (I): 3.072 -0.038 1.198 0.547 1.103 0.577 RESID 230 (D): -1.678 0.174 -0.641 -0.578 -0.867 0.141 RESID 231 (A): 0.927 -0.025 0.996 0.417 0.257 -0.694 RESID 232 (A): -2.520 -0.068 0.988 1.062 -0.687 -0.167 RESID 233 (K): -2.392 -0.151 ----- 0.823 -0.245 -1.365 RESID 234 (P): ----- -0.156 0.096 0.541 0.410 ----- RESID 235 (G): 0.516 ----- 1.491 -0.071 ----- 0.113 RESID 236 (L): 7.225 -0.389 0.730 0.927 -0.620 0.024 RESID 237 (A): 3.388 -0.095 0.155 1.387 0.312 2.335 RESID 238 (A): -2.423 -0.344 0.186 0.080 -0.725 -0.403 RESID 239 (Y): 0.789 -0.554 -0.025 1.298 1.567 -0.387 RESID 240 (M): -2.040 -0.782 -0.388 0.167 0.709 0.366 RESID 241 (R): -2.605 -0.609 0.066 0.936 -1.769 0.639 RESID 242 (D): 0.678 -0.150 0.357 0.652 0.075 -0.323 RESID 243 (A): 4.523 0.293 0.252 0.636 0.680 0.650 RESID 244 (I): 0.621 -0.117 2.332 2.213 -0.516 0.513 RESID 245 (L): 1.211 0.040 0.303 0.916 -0.476 0.180 RESID 246 (A): 1.062 0.253 1.626 0.194 -0.959 0.165 RESID 247 (N): 0.208 0.358 0.326 0.649 2.026 1.138 RESID 248 (A): 4.958 -0.032 1.478 1.241 -0.457 0.976 RESID 249 (V): 0.753 -0.095 1.818 0.622 -0.077 0.702 RESID 250 (R): -0.761 0.140 -1.380 0.150 -0.875 0.092 RESID 251 (H): -2.478 0.137 -2.320 -0.456 -0.852 -0.555 RESID 252 (T): 1.633 0.363 ----- -1.242 0.207 0.023 DATA CS_STAT_INFO N RMS: 3.085 ppm Count: 137 Average Difference: 0.209 +/- 3.089 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 149 Average Difference: 0.051 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.118 ppm Count: 132 Average Difference: -0.225 +/- 1.099 ppm DATA CS_STAT_INFO CA RMS: 1.159 ppm Count: 141 Average Difference: -0.228 +/- 1.140 ppm DATA CS_STAT_INFO CB RMS: 1.123 ppm Count: 131 Average Difference: -0.017 +/- 1.127 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 137 Average Difference: -0.116 +/- 0.543 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 112 (I): N 120.180 120.180 123.251 -3.071 RESID 112 (I): HA 4.320 4.320 4.271 0.049 RESID 112 (I): C 176.436 176.436 175.486 0.950 RESID 112 (I): CA 61.350 61.350 61.484 -0.134 RESID 112 (I): CB 38.688 38.688 36.605 2.083 RESID 112 (I): H 8.735 8.735 8.000 0.735 RESID 113 (N): N 125.593 125.593 127.920 -2.327 RESID 113 (N): HA 4.915 4.915 4.963 -0.048 RESID 113 (N): C 174.326 174.326 174.158 0.168 RESID 113 (N): CA 52.993 52.993 53.093 -0.100 RESID 113 (N): CB 37.402 37.402 38.829 -1.427 RESID 113 (N): H 8.939 8.939 8.891 0.048 RESID 114 (L): N 120.224 120.224 124.649 -4.425 RESID 114 (L): HA 4.943 4.943 4.734 0.209 RESID 114 (L): C 176.954 176.954 176.266 0.688 RESID 114 (L): CA 53.421 53.421 54.268 -0.847 RESID 114 (L): CB 46.761 46.761 46.248 0.513 RESID 114 (L): H 7.667 7.667 7.821 -0.154 RESID 115 (T): N 114.226 114.226 116.714 -2.488 RESID 115 (T): HA 4.661 4.661 4.728 -0.067 RESID 115 (T): CA 60.696 60.696 59.498 1.198 RESID 115 (T): CB 67.843 67.843 69.082 -1.239 RESID 115 (T): H 9.357 9.357 8.482 0.875 RESID 116 (P): HA 4.150 4.150 4.160 -0.010 RESID 116 (P): C 179.425 179.425 178.971 0.454 RESID 116 (P): CA 66.423 66.423 66.180 0.242 RESID 116 (P): CB 31.661 31.661 31.969 -0.308 RESID 117 (E): N 116.894 116.894 115.465 1.429 RESID 117 (E): HA 4.117 4.117 4.128 -0.011 RESID 117 (E): C 179.580 179.580 179.125 0.455 RESID 117 (E): CA 60.388 60.388 59.073 1.315 RESID 117 (E): CB 28.810 28.810 29.021 -0.211 RESID 117 (E): H 8.731 8.731 8.823 -0.092 RESID 118 (E): N 120.845 120.845 119.775 1.070 RESID 118 (E): HA 4.011 4.011 4.477 -0.466 RESID 118 (E): C 178.520 178.520 178.865 -0.345 RESID 118 (E): CA 58.955 58.955 58.432 0.523 RESID 118 (E): CB 31.576 31.576 29.407 2.169 RESID 118 (E): H 7.779 7.779 8.161 -0.382 RESID 119 (K): N 117.419 117.419 120.593 -3.174 RESID 119 (K): HA 3.741 3.741 4.193 -0.452 RESID 119 (K): C 178.034 178.034 178.960 -0.926 RESID 119 (K): CA 60.446 60.446 59.741 0.705 RESID 119 (K): CB 32.524 32.524 32.350 0.174 RESID 119 (K): H 8.723 8.723 8.664 0.059 RESID 120 (F): N 117.618 117.618 118.247 -0.629 RESID 120 (F): HA 4.662 4.662 4.319 0.343 RESID 120 (F): CA 60.444 60.444 60.912 -0.468 RESID 120 (F): CB 38.788 38.788 38.967 -0.179 RESID 120 (F): H 7.819 7.819 7.988 -0.169 RESID 121 (E): N 119.300 119.300 117.192 2.108 RESID 121 (E): HA 3.793 3.793 4.098 -0.305 RESID 121 (E): C 177.602 177.602 177.491 0.111 RESID 121 (E): CA 59.453 59.453 58.357 1.096 RESID 121 (E): CB 29.815 29.815 29.881 -0.066 RESID 121 (E): H 7.898 7.898 7.866 0.032 RESID 122 (V): N 112.645 112.645 117.402 -4.757 RESID 122 (V): HA 3.939 3.939 3.793 0.146 RESID 122 (V): C 177.072 177.072 176.302 0.770 RESID 122 (V): CA 64.288 64.288 64.183 0.105 RESID 122 (V): CB 33.050 33.050 32.621 0.429 RESID 122 (V): H 7.668 7.668 7.483 0.185 RESID 123 (F): N 116.335 116.335 117.411 -1.076 RESID 123 (F): HA 5.020 5.020 4.659 0.361 RESID 123 (F): C 177.796 177.796 176.321 1.475 RESID 123 (F): CA 56.368 56.368 58.131 -1.763 RESID 123 (F): CB 40.644 40.644 40.928 -0.284 RESID 123 (F): H 8.632 8.632 8.171 0.461 RESID 124 (G): N 112.227 112.227 108.940 3.287 RESID 124 (G): C 174.159 174.159 173.477 0.682 RESID 124 (G): CA 46.478 46.478 45.121 1.357 RESID 124 (G): H 7.974 7.974 7.837 0.137 RESID 125 (D): N 124.513 124.513 116.890 7.623 RESID 125 (D): HA 4.613 4.613 4.691 -0.078 RESID 125 (D): C 175.890 175.890 174.718 1.172 RESID 125 (D): CA 54.541 54.541 55.074 -0.533 RESID 125 (D): CB 40.610 40.610 40.377 0.234 RESID 125 (D): H 8.650 8.650 8.600 0.050 RESID 126 (F): N 121.949 121.949 119.858 2.091 RESID 126 (F): HA 4.152 4.152 4.784 -0.632 RESID 126 (F): C 173.533 173.533 173.480 0.053 RESID 126 (F): CA 58.831 58.831 56.928 1.903 RESID 126 (F): CB 39.973 39.973 40.622 -0.649 RESID 126 (F): H 7.640 7.640 7.956 -0.316 RESID 127 (D): N 125.341 125.341 127.129 -1.788 RESID 127 (D): HA 4.908 4.908 4.631 0.277 RESID 127 (D): CA 48.718 48.718 50.610 -1.892 RESID 127 (D): CB 41.151 41.151 42.777 -1.626 RESID 127 (D): H 7.764 7.764 8.198 -0.434 RESID 128 (P): HA 3.722 3.722 4.106 -0.384 RESID 128 (P): C 179.160 179.160 177.668 1.492 RESID 128 (P): CA 63.531 63.531 64.940 -1.409 RESID 128 (P): CB 32.580 32.580 31.751 0.829 RESID 129 (D): N 117.916 117.916 118.324 -0.408 RESID 129 (D): HA 4.352 4.352 4.280 0.072 RESID 129 (D): C 178.271 178.271 178.104 0.167 RESID 129 (D): CA 56.905 56.905 57.656 -0.751 RESID 129 (D): CB 39.712 39.712 39.242 0.470 RESID 129 (D): H 7.758 7.758 8.610 -0.852 RESID 130 (Q): N 116.475 116.475 118.500 -2.025 RESID 130 (Q): HA 3.827 3.827 3.880 -0.053 RESID 130 (Q): C 176.033 176.033 178.320 -2.287 RESID 130 (Q): CA 57.050 57.050 58.172 -1.122 RESID 130 (Q): CB 27.825 27.825 27.706 0.119 RESID 130 (Q): H 7.015 7.015 8.255 -1.240 RESID 131 (Y): N 114.293 114.293 118.219 -3.926 RESID 131 (Y): HA 4.716 4.716 4.531 0.185 RESID 131 (Y): C 174.868 174.868 178.120 -3.252 RESID 131 (Y): CA 57.346 57.346 58.436 -1.090 RESID 131 (Y): CB 39.648 39.648 37.496 2.152 RESID 131 (Y): H 6.769 6.769 7.084 -0.315 RESID 132 (E): N 119.006 119.006 121.152 -2.146 RESID 132 (E): HA 3.928 3.928 4.048 -0.120 RESID 132 (E): C 178.378 178.378 178.815 -0.437 RESID 132 (E): CA 60.171 60.171 59.951 0.220 RESID 132 (E): CB 30.065 30.065 29.193 0.872 RESID 132 (E): H 6.833 6.833 8.537 -1.704 RESID 133 (E): N 119.319 119.319 117.936 1.383 RESID 133 (E): HA 4.022 4.022 4.151 -0.129 RESID 133 (E): C 177.728 177.728 178.473 -0.745 RESID 133 (E): CA 59.325 59.325 58.886 0.439 RESID 133 (E): CB 28.294 28.294 28.381 -0.087 RESID 133 (E): H 8.611 8.611 7.776 0.835 RESID 134 (E): N 122.908 122.908 120.601 2.307 RESID 134 (E): HA 3.826 3.826 4.043 -0.217 RESID 134 (E): C 177.780 177.780 178.948 -1.168 RESID 134 (E): CA 59.062 59.062 59.189 -0.127 RESID 134 (E): CB 28.532 28.532 29.791 -1.258 RESID 134 (E): H 8.094 8.094 7.607 0.487 RESID 135 (V): N 118.079 118.079 116.697 1.382 RESID 135 (V): HA 3.342 3.342 3.557 -0.215 RESID 135 (V): C 177.633 177.633 177.375 0.258 RESID 135 (V): CA 65.657 65.657 66.074 -0.417 RESID 135 (V): CB 31.449 31.449 31.680 -0.231 RESID 135 (V): H 8.085 8.085 8.552 -0.467 RESID 136 (R): N 117.865 117.865 121.094 -3.229 RESID 136 (R): HA 3.125 3.125 3.805 -0.680 RESID 136 (R): C 179.034 179.034 178.021 1.013 RESID 136 (R): CA 59.253 59.253 59.950 -0.697 RESID 136 (R): CB 29.856 29.856 30.062 -0.206 RESID 136 (R): H 7.456 7.456 7.829 -0.373 RESID 137 (E): N 120.727 120.727 117.787 2.940 RESID 137 (E): HA 3.714 3.714 4.061 -0.347 RESID 137 (E): C 178.690 178.690 178.619 0.071 RESID 137 (E): CA 59.274 59.274 58.598 0.676 RESID 137 (E): CB 29.360 29.360 29.444 -0.084 RESID 137 (E): H 8.517 8.517 7.784 0.733 RESID 138 (R): N 115.311 115.311 117.952 -2.641 RESID 138 (R): HA 3.567 3.567 3.867 -0.300 RESID 138 (R): C 178.897 178.897 177.680 1.217 RESID 138 (R): CA 58.754 58.754 58.485 0.269 RESID 138 (R): CB 29.960 29.960 30.340 -0.381 RESID 138 (R): H 8.090 8.090 7.362 0.728 RESID 139 (W): N 114.241 114.241 115.676 -1.435 RESID 139 (W): HA 5.078 5.078 4.915 0.163 RESID 139 (W): C 177.169 177.169 177.394 -0.225 RESID 139 (W): CA 56.174 56.174 57.713 -1.539 RESID 139 (W): CB 28.194 28.194 30.071 -1.877 RESID 139 (W): H 7.805 7.805 7.942 -0.137 RESID 140 (G): N 110.185 110.185 108.172 2.013 RESID 140 (G): C 173.518 173.518 173.777 -0.259 RESID 140 (G): CA 46.717 46.717 46.542 0.174 RESID 140 (G): H 7.639 7.639 7.899 -0.260 RESID 141 (N): N 116.211 116.211 114.128 2.083 RESID 141 (N): HA 5.069 5.069 4.630 0.439 RESID 141 (N): C 175.838 175.838 173.927 1.911 RESID 141 (N): CA 52.249 52.249 53.020 -0.771 RESID 141 (N): CB 38.104 38.104 38.835 -0.731 RESID 141 (N): H 8.387 8.387 8.003 0.384 RESID 142 (T): N 110.347 110.347 114.852 -4.505 RESID 142 (T): HA 4.704 4.704 4.402 0.302 RESID 142 (T): C 175.832 175.832 175.055 0.777 RESID 142 (T): CA 61.180 61.180 61.458 -0.278 RESID 142 (T): CB 72.857 72.857 70.004 2.853 RESID 142 (T): H 7.907 7.907 7.710 0.197 RESID 143 (D): N 123.392 123.392 127.335 -3.943 RESID 143 (D): HA 4.565 4.565 4.313 0.252 RESID 143 (D): C 178.225 178.225 177.322 0.903 RESID 143 (D): CA 57.387 57.387 57.127 0.260 RESID 143 (D): CB 40.346 40.346 40.591 -0.245 RESID 143 (D): H 8.985 8.985 8.801 0.184 RESID 144 (A): N 122.309 122.309 120.910 1.399 RESID 144 (A): HA 3.963 3.963 3.379 0.584 RESID 144 (A): C 179.688 179.688 178.878 0.810 RESID 144 (A): CA 55.136 55.136 54.586 0.550 RESID 144 (A): CB 17.566 17.566 17.255 0.312 RESID 144 (A): H 8.476 8.476 7.990 0.486 RESID 145 (Y): N 117.438 117.438 118.736 -1.298 RESID 145 (Y): HA 4.283 4.283 4.237 0.046 RESID 145 (Y): C 177.433 177.433 177.083 0.350 RESID 145 (Y): CA 62.243 62.243 61.207 1.036 RESID 145 (Y): CB 40.171 40.171 38.321 1.850 RESID 145 (Y): H 8.432 8.432 7.279 1.153 RESID 146 (R): N 119.518 119.518 118.489 1.029 RESID 146 (R): HA 3.847 3.847 4.054 -0.207 RESID 146 (R): C 179.450 179.450 179.022 0.428 RESID 146 (R): CA 60.242 60.242 60.007 0.235 RESID 146 (R): CB 30.115 30.115 29.711 0.404 RESID 146 (R): H 7.787 7.787 7.657 0.130 RESID 147 (Q): N 118.457 118.457 117.488 0.969 RESID 147 (Q): HA 4.101 4.101 4.189 -0.088 RESID 147 (Q): C 178.807 178.807 178.286 0.521 RESID 147 (Q): CA 59.183 59.183 58.165 1.018 RESID 147 (Q): CB 28.878 28.878 27.904 0.974 RESID 147 (Q): H 8.960 8.960 7.902 1.058 RESID 148 (S): N 115.758 115.758 116.833 -1.075 RESID 148 (S): HA 4.979 4.979 4.144 0.835 RESID 148 (S): C 178.074 178.074 176.515 1.559 RESID 148 (S): CA 61.511 61.511 62.142 -0.630 RESID 148 (S): CB 63.392 63.392 62.679 0.712 RESID 148 (S): H 8.604 8.604 7.552 1.052 RESID 149 (K): N 125.190 125.190 121.370 3.820 RESID 149 (K): HA 4.022 4.022 3.936 0.086 RESID 149 (K): C 178.788 178.788 178.816 -0.028 RESID 149 (K): CA 58.707 58.707 59.515 -0.808 RESID 149 (K): CB 31.465 31.465 32.376 -0.911 RESID 149 (K): H 8.405 8.405 7.775 0.630 RESID 150 (E): N 118.050 118.050 119.027 -0.977 RESID 150 (E): HA 4.023 4.023 4.014 0.009 RESID 150 (E): C 179.065 179.065 178.554 0.511 RESID 150 (E): CA 58.880 58.880 59.378 -0.498 RESID 150 (E): CB 29.660 29.660 29.733 -0.073 RESID 150 (E): H 7.509 7.509 7.931 -0.422 RESID 151 (K): N 118.439 118.439 114.911 3.528 RESID 151 (K): HA 3.782 3.782 4.172 -0.390 RESID 151 (K): C 178.865 178.865 178.865 0.000 RESID 151 (K): CA 59.365 59.365 58.067 1.298 RESID 151 (K): CB 32.923 32.923 32.489 0.434 RESID 151 (K): H 8.296 8.296 8.007 0.289 RESID 152 (T): N 106.470 106.470 116.370 -9.900 RESID 152 (T): HA 4.407 4.407 3.482 0.925 RESID 152 (T): CA 63.772 63.772 65.185 -1.413 RESID 152 (T): CB 70.040 70.040 68.523 1.517 RESID 152 (T): H 8.304 8.304 7.915 0.389 RESID 153 (A): N 123.491 123.491 123.045 0.446 RESID 153 (A): HA 4.252 4.252 4.108 0.144 RESID 153 (A): C 178.775 178.775 178.744 0.031 RESID 153 (A): CA 54.906 54.906 54.618 0.288 RESID 153 (A): CB 18.604 18.604 18.407 0.197 RESID 153 (A): H 7.318 7.318 7.565 -0.247 RESID 154 (S): N 108.783 108.783 111.648 -2.865 RESID 154 (S): HA 4.569 4.569 4.387 0.182 RESID 154 (S): C 174.926 174.926 174.951 -0.025 RESID 154 (S): CA 57.983 57.983 58.464 -0.480 RESID 154 (S): H 7.295 7.295 7.577 -0.282 RESID 155 (Y): N 121.552 121.552 123.500 -1.948 RESID 155 (Y): HA 5.148 5.148 4.425 0.723 RESID 155 (Y): C 177.850 177.850 175.687 2.163 RESID 155 (Y): CA 54.351 54.351 57.927 -3.576 RESID 155 (Y): CB 36.657 36.657 38.241 -1.584 RESID 155 (Y): H 7.129 7.129 7.799 -0.670 RESID 156 (T): N 116.123 116.123 116.790 -0.667 RESID 156 (T): HA 4.817 4.817 4.519 0.298 RESID 156 (T): C 175.913 175.913 175.574 0.339 RESID 156 (T): CA 60.021 60.021 59.416 0.605 RESID 156 (T): CB 72.051 72.051 71.497 0.554 RESID 156 (T): H 9.749 9.749 8.176 1.573 RESID 157 (K): N 121.193 121.193 122.220 -1.027 RESID 157 (K): HA 3.874 3.874 4.238 -0.364 RESID 157 (K): C 177.224 177.224 178.302 -1.078 RESID 157 (K): CA 61.575 61.575 59.509 2.066 RESID 157 (K): CB 31.986 31.986 32.487 -0.501 RESID 157 (K): H 9.322 9.322 8.843 0.479 RESID 158 (E): N 115.842 115.842 117.920 -2.078 RESID 158 (E): HA 4.015 4.015 4.019 -0.004 RESID 158 (E): C 179.589 179.589 178.479 1.110 RESID 158 (E): CA 59.880 59.880 58.786 1.094 RESID 158 (E): CB 28.939 28.939 29.382 -0.443 RESID 158 (E): H 8.414 8.414 7.947 0.467 RESID 159 (D): N 119.833 119.833 121.080 -1.247 RESID 159 (D): HA 4.145 4.145 4.208 -0.063 RESID 159 (D): C 177.210 177.210 177.680 -0.470 RESID 159 (D): CA 57.273 57.273 56.628 0.645 RESID 159 (D): CB 40.562 40.562 40.282 0.280 RESID 159 (D): H 7.341 7.341 7.446 -0.105 RESID 160 (W): N 117.696 117.696 120.335 -2.639 RESID 160 (W): HA 4.227 4.227 4.252 -0.025 RESID 160 (W): C 178.283 178.283 178.590 -0.307 RESID 160 (W): CA 60.400 60.400 59.803 0.597 RESID 160 (W): CB 29.643 29.643 29.482 0.161 RESID 160 (W): H 7.892 7.892 7.351 0.541 RESID 161 (Q): N 118.386 118.386 118.432 -0.046 RESID 161 (Q): HA 3.841 3.841 3.849 -0.008 RESID 161 (Q): C 177.368 177.368 178.190 -0.822 RESID 161 (Q): CA 58.701 58.701 58.659 0.042 RESID 161 (Q): CB 28.879 28.879 28.051 0.828 RESID 161 (Q): H 8.665 8.665 7.775 0.890 RESID 162 (R): N 120.270 120.270 119.489 0.781 RESID 162 (R): HA 4.039 4.039 4.101 -0.062 RESID 162 (R): C 178.441 178.441 178.898 -0.457 RESID 162 (R): CA 59.688 59.688 58.669 1.020 RESID 162 (R): CB 28.707 28.707 29.629 -0.922 RESID 162 (R): H 7.530 7.530 7.374 0.156 RESID 163 (I): N 119.856 119.856 120.951 -1.095 RESID 163 (I): HA 3.272 3.272 3.636 -0.364 RESID 163 (I): C 179.233 179.233 177.683 1.550 RESID 163 (I): CA 65.686 65.686 65.328 0.358 RESID 163 (I): CB 38.278 38.278 37.753 0.525 RESID 163 (I): H 7.971 7.971 7.967 0.004 RESID 164 (Q): N 121.268 121.268 118.692 2.576 RESID 164 (Q): HA 4.266 4.266 3.950 0.316 RESID 164 (Q): C 178.794 178.794 178.338 0.456 RESID 164 (Q): CA 58.115 58.115 58.736 -0.621 RESID 164 (Q): CB 29.475 29.475 27.748 1.727 RESID 164 (Q): H 8.601 8.601 8.563 0.038 RESID 165 (D): N 122.162 122.162 119.416 2.746 RESID 165 (D): HA 4.428 4.428 4.297 0.131 RESID 165 (D): C 179.896 179.896 178.384 1.512 RESID 165 (D): CA 57.546 57.546 57.474 0.072 RESID 165 (D): CB 39.524 39.524 40.673 -1.149 RESID 165 (D): H 8.711 8.711 8.419 0.292 RESID 166 (E): N 121.227 121.227 120.095 1.132 RESID 166 (E): HA 3.956 3.956 4.035 -0.079 RESID 166 (E): C 180.125 180.125 178.528 1.597 RESID 166 (E): CA 59.288 59.288 59.221 0.067 RESID 166 (E): CB 29.458 29.458 29.464 -0.006 RESID 166 (E): H 8.566 8.566 7.683 0.883 RESID 167 (A): N 123.246 123.246 122.049 1.197 RESID 167 (A): HA 4.255 4.255 3.893 0.362 RESID 167 (A): C 180.675 180.675 179.563 1.112 RESID 167 (A): CA 55.207 55.207 55.258 -0.050 RESID 167 (A): CB 18.141 18.141 17.971 0.170 RESID 167 (A): H 7.929 7.929 8.213 -0.284 RESID 168 (D): N 120.476 120.476 119.053 1.423 RESID 168 (D): HA 4.441 4.441 4.218 0.223 RESID 168 (D): C 178.499 178.499 178.141 0.358 RESID 168 (D): CA 57.433 57.433 57.605 -0.172 RESID 168 (D): CB 40.758 40.758 40.733 0.025 RESID 168 (D): H 8.670 8.670 8.292 0.378 RESID 169 (E): N 120.325 120.325 120.561 -0.236 RESID 169 (E): HA 4.041 4.041 3.978 0.063 RESID 169 (E): C 178.994 178.994 178.734 0.260 RESID 169 (E): CA 59.375 59.375 58.966 0.409 RESID 169 (E): CB 28.864 28.864 29.298 -0.434 RESID 169 (E): H 8.079 8.079 7.926 0.153 RESID 170 (L): N 120.582 120.582 119.141 1.441 RESID 170 (L): HA 4.131 4.131 3.901 0.230 RESID 170 (L): C 179.013 179.013 178.423 0.590 RESID 170 (L): CA 58.045 58.045 57.685 0.360 RESID 170 (L): CB 41.675 41.675 41.617 0.058 RESID 170 (L): H 7.615 7.615 8.057 -0.442 RESID 171 (T): N 118.834 118.834 116.279 2.555 RESID 171 (T): HA 4.036 4.036 3.696 0.340 RESID 171 (T): C 175.899 175.899 176.536 -0.637 RESID 171 (T): CA 68.163 68.163 67.154 1.009 RESID 171 (T): CB 68.338 68.338 68.495 -0.157 RESID 171 (T): H 8.815 8.815 8.015 0.800 RESID 172 (R): N 118.894 118.894 121.574 -2.680 RESID 172 (R): HA 3.885 3.885 3.902 -0.017 RESID 172 (R): C 179.660 179.660 178.872 0.788 RESID 172 (R): CA 60.269 60.269 60.194 0.075 RESID 172 (R): CB 29.990 29.990 30.061 -0.071 RESID 172 (R): H 8.249 8.249 8.539 -0.290 RESID 173 (R): N 120.681 120.681 118.838 1.843 RESID 173 (R): HA 4.030 4.030 4.183 -0.153 RESID 173 (R): C 179.645 179.645 178.912 0.733 RESID 173 (R): CA 59.615 59.615 59.154 0.461 RESID 173 (R): CB 30.566 30.566 29.711 0.855 RESID 173 (R): H 7.961 7.961 8.014 -0.053 RESID 174 (F): N 118.546 118.546 120.328 -1.782 RESID 174 (F): HA 4.292 4.292 4.348 -0.056 RESID 174 (F): C 178.154 178.154 178.279 -0.125 RESID 174 (F): CA 63.590 63.590 59.758 3.832 RESID 174 (F): CB 40.383 40.383 38.058 2.325 RESID 174 (F): H 8.548 8.548 8.129 0.419 RESID 175 (V): N 118.935 118.935 120.115 -1.180 RESID 175 (V): HA 3.373 3.373 3.463 -0.090 RESID 175 (V): C 177.099 177.099 177.996 -0.897 RESID 175 (V): CA 67.334 67.334 67.469 -0.135 RESID 175 (V): CB 31.745 31.745 31.465 0.280 RESID 175 (V): H 8.770 8.770 8.811 -0.041 RESID 176 (A): N 120.243 120.243 121.817 -1.574 RESID 176 (A): HA 4.162 4.162 4.066 0.096 RESID 176 (A): C 181.643 181.643 179.285 2.358 RESID 176 (A): CA 55.105 55.105 55.143 -0.038 RESID 176 (A): CB 17.765 17.765 18.791 -1.026 RESID 176 (A): H 7.967 7.967 8.015 -0.048 RESID 177 (L): N 121.411 121.411 116.039 5.372 RESID 177 (L): HA 3.938 3.938 4.443 -0.505 RESID 177 (L): C 178.694 178.694 178.547 0.147 RESID 177 (L): CA 58.611 58.611 57.608 1.003 RESID 177 (L): CB 41.513 41.513 42.092 -0.579 RESID 177 (L): H 7.634 7.634 8.105 -0.471 RESID 178 (M): N 118.652 118.652 120.880 -2.228 RESID 178 (M): HA 3.564 3.564 3.731 -0.167 RESID 178 (M): C 181.569 181.569 178.324 3.245 RESID 178 (M): CA 59.718 59.718 57.429 2.289 RESID 178 (M): CB 33.450 33.450 31.127 2.323 RESID 178 (M): H 7.940 7.940 8.853 -0.913 RESID 179 (D): N 121.310 121.310 121.393 -0.083 RESID 179 (D): HA 4.371 4.371 4.359 0.012 RESID 179 (D): C 177.730 177.730 177.251 0.479 RESID 179 (D): CA 56.932 56.932 56.691 0.241 RESID 179 (D): CB 39.826 39.826 40.553 -0.728 RESID 179 (D): H 9.022 9.022 8.394 0.628 RESID 180 (A): N 120.199 120.199 120.256 -0.057 RESID 180 (A): HA 4.357 4.357 4.217 0.140 RESID 180 (A): C 177.935 177.935 178.007 -0.072 RESID 180 (A): CA 52.276 52.276 52.270 0.006 RESID 180 (A): CB 19.028 19.028 18.548 0.480 RESID 180 (A): H 7.667 7.667 7.667 0.000 RESID 181 (G): N 107.115 107.115 106.396 0.719 RESID 181 (G): C 175.650 175.650 174.334 1.316 RESID 181 (G): CA 45.480 45.480 44.930 0.550 RESID 181 (G): H 7.916 7.916 7.922 -0.006 RESID 182 (E): N 120.055 120.055 121.911 -1.856 RESID 182 (E): HA 4.701 4.701 4.708 -0.007 RESID 182 (E): CA 54.158 54.158 53.112 1.046 RESID 182 (E): CB 28.461 28.461 30.736 -2.275 RESID 182 (E): H 7.887 7.887 7.613 0.274 RESID 183 (P): HA 4.729 4.729 4.452 0.277 RESID 183 (P): C 177.156 177.156 176.641 0.515 RESID 183 (P): CA 62.595 62.595 63.038 -0.443 RESID 183 (P): CB 33.002 33.002 32.519 0.483 RESID 184 (A): N 124.966 124.966 122.649 2.317 RESID 184 (A): HA 3.372 3.372 3.597 -0.225 RESID 184 (A): C 173.383 173.383 178.037 -4.654 RESID 184 (A): CA 54.234 54.234 54.184 0.050 RESID 184 (A): CB 19.100 19.100 17.972 1.128 RESID 184 (A): H 9.082 9.082 8.470 0.612 RESID 185 (D): N 107.028 107.028 112.337 -5.309 RESID 185 (D): HA 4.474 4.474 4.514 -0.040 RESID 185 (D): C 176.790 176.790 175.957 0.833 RESID 185 (D): CA 50.914 50.914 52.727 -1.813 RESID 185 (D): CB 39.354 39.354 39.682 -0.328 RESID 185 (D): H 7.364 7.364 8.351 -0.987 RESID 186 (S): N 113.421 113.421 116.895 -3.474 RESID 186 (S): HA 4.328 4.328 4.308 0.020 RESID 186 (S): C 174.699 174.699 175.894 -1.195 RESID 186 (S): CA 57.769 57.769 59.167 -1.398 RESID 186 (S): CB 65.781 65.781 64.105 1.677 RESID 186 (S): H 7.676 7.676 7.430 0.246 RESID 187 (E): N 121.832 121.832 126.882 -5.050 RESID 187 (E): HA 3.698 3.698 3.923 -0.225 RESID 187 (E): C 178.242 178.242 178.683 -0.441 RESID 187 (E): CA 60.525 60.525 59.864 0.661 RESID 187 (E): CB 29.271 29.271 29.240 0.031 RESID 187 (E): H 9.064 9.064 8.961 0.103 RESID 188 (G): N 103.385 103.385 107.691 -4.306 RESID 188 (G): C 176.865 176.865 175.732 1.133 RESID 188 (G): CA 47.142 47.142 46.716 0.426 RESID 188 (G): H 8.688 8.688 8.787 -0.099 RESID 189 (A): N 125.710 125.710 124.381 1.329 RESID 189 (A): HA 4.040 4.040 4.006 0.034 RESID 189 (A): C 179.646 179.646 179.109 0.537 RESID 189 (A): CA 55.511 55.511 54.608 0.903 RESID 189 (A): CB 18.211 18.211 18.654 -0.443 RESID 189 (A): H 7.716 7.716 7.259 0.457 RESID 190 (M): N 117.503 117.503 119.131 -1.628 RESID 190 (M): HA 4.060 4.060 4.143 -0.083 RESID 190 (M): C 178.705 178.705 178.003 0.702 RESID 190 (M): CA 60.473 60.473 57.731 2.742 RESID 190 (M): CB 33.599 33.599 32.054 1.545 RESID 190 (M): H 8.569 8.569 8.603 -0.034 RESID 191 (D): N 119.826 119.826 121.051 -1.225 RESID 191 (D): HA 4.276 4.276 4.658 -0.382 RESID 191 (D): C 178.528 178.528 178.435 0.093 RESID 191 (D): CA 57.152 57.152 58.164 -1.012 RESID 191 (D): CB 39.009 39.009 40.303 -1.294 RESID 191 (D): H 8.820 8.820 8.244 0.576 RESID 192 (A): N 123.880 123.880 122.769 1.111 RESID 192 (A): HA 3.905 3.905 4.117 -0.212 RESID 192 (A): C 179.032 179.032 179.341 -0.309 RESID 192 (A): CA 55.448 55.448 55.230 0.218 RESID 192 (A): CB 15.703 15.703 18.136 -2.433 RESID 192 (A): H 7.544 7.544 7.348 0.196 RESID 193 (A): N 120.855 120.855 120.930 -0.075 RESID 193 (A): HA 4.358 4.358 4.033 0.325 RESID 193 (A): C 179.427 179.427 179.625 -0.198 RESID 193 (A): CA 55.521 55.521 55.091 0.430 RESID 193 (A): CB 18.361 18.361 18.096 0.265 RESID 193 (A): H 8.435 8.435 7.929 0.506 RESID 194 (E): N 122.123 122.123 118.863 3.260 RESID 194 (E): HA 4.375 4.375 3.977 0.398 RESID 194 (E): C 178.565 178.565 178.717 -0.152 RESID 194 (E): CA 58.780 58.780 59.759 -0.979 RESID 194 (E): CB 27.301 27.301 29.448 -2.147 RESID 194 (E): H 8.778 8.778 7.824 0.954 RESID 195 (D): N 121.253 121.253 119.150 2.103 RESID 195 (D): HA 4.408 4.408 4.400 0.008 RESID 195 (D): C 179.882 179.882 178.381 1.501 RESID 195 (D): CA 57.421 57.421 56.997 0.424 RESID 195 (D): CB 39.518 39.518 40.864 -1.347 RESID 195 (D): H 8.213 8.213 7.967 0.246 RESID 196 (H): N 124.862 124.862 119.487 5.375 RESID 196 (H): HA 4.172 4.172 4.291 -0.119 RESID 196 (H): C 177.779 177.779 177.978 -0.199 RESID 196 (H): CA 61.442 61.442 60.035 1.407 RESID 196 (H): CB 31.474 31.474 30.085 1.389 RESID 196 (H): H 8.857 8.857 8.316 0.541 RESID 197 (R): N 123.019 123.019 118.484 4.535 RESID 197 (R): HA 3.001 3.001 4.122 -1.121 RESID 197 (R): C 178.632 178.632 179.050 -0.418 RESID 197 (R): CA 60.121 60.121 59.910 0.211 RESID 197 (R): CB 30.529 30.529 30.006 0.523 RESID 197 (R): H 8.371 8.371 8.356 0.015 RESID 198 (Q): N 114.857 114.857 117.063 -2.206 RESID 198 (Q): HA 3.780 3.780 4.307 -0.527 RESID 198 (Q): C 179.002 179.002 178.011 0.991 RESID 198 (Q): CA 58.513 58.513 57.144 1.369 RESID 198 (Q): CB 27.753 27.753 27.947 -0.194 RESID 198 (Q): H 8.283 8.283 7.955 0.328 RESID 199 (G): N 109.227 109.227 108.608 0.619 RESID 199 (G): C 175.335 175.335 175.639 -0.304 RESID 199 (G): CA 46.966 46.966 46.459 0.507 RESID 199 (G): H 8.177 8.177 8.483 -0.306 RESID 200 (I): N 123.036 123.036 122.463 0.573 RESID 200 (I): HA 3.493 3.493 4.461 -0.968 RESID 200 (I): C 178.329 178.329 177.662 0.667 RESID 200 (I): CA 64.940 64.940 62.995 1.945 RESID 200 (I): CB 36.330 36.330 38.107 -1.777 RESID 200 (I): H 7.474 7.474 8.037 -0.563 RESID 201 (A): N 121.122 121.122 121.551 -0.429 RESID 201 (A): HA 4.501 4.501 4.206 0.295 RESID 201 (A): C 179.480 179.480 177.941 1.539 RESID 201 (A): CA 53.082 53.082 54.450 -1.368 RESID 201 (A): CB 18.054 18.054 18.522 -0.468 RESID 201 (A): H 7.739 7.739 7.821 -0.082 RESID 202 (R): N 115.981 115.981 116.805 -0.824 RESID 202 (R): HA 3.853 3.853 4.041 -0.188 RESID 202 (R): C 177.874 177.874 178.535 -0.661 RESID 202 (R): CA 58.391 58.391 58.922 -0.531 RESID 202 (R): CB 31.163 31.163 30.446 0.717 RESID 202 (R): H 7.968 7.968 7.840 0.128 RESID 203 (N): N 111.860 111.860 114.025 -2.165 RESID 203 (N): HA 4.362 4.362 4.484 -0.122 RESID 203 (N): C 175.317 175.317 175.775 -0.458 RESID 203 (N): CA 53.644 53.644 54.423 -0.779 RESID 203 (N): CB 40.307 40.307 37.997 2.310 RESID 203 (N): H 7.591 7.591 7.669 -0.078 RESID 204 (H): N 118.469 118.469 117.344 1.125 RESID 204 (H): HA 4.670 4.670 4.803 -0.133 RESID 204 (H): C 172.483 172.483 174.175 -1.692 RESID 204 (H): CA 59.079 59.079 58.298 0.781 RESID 204 (H): CB 33.877 33.877 33.411 0.466 RESID 204 (H): H 8.389 8.389 7.672 0.717 RESID 205 (Y): N 111.831 111.831 115.066 -3.235 RESID 205 (Y): HA 4.363 4.363 4.802 -0.439 RESID 205 (Y): C 173.387 173.387 173.627 -0.240 RESID 205 (Y): CA 56.400 56.400 55.798 0.602 RESID 205 (Y): CB 39.523 39.523 39.515 0.008 RESID 205 (Y): H 7.240 7.240 7.225 0.015 RESID 206 (D): N 117.047 117.047 120.985 -3.938 RESID 206 (D): HA 4.033 4.033 4.520 -0.487 RESID 206 (D): C 175.864 175.864 175.380 0.484 RESID 206 (D): CA 56.391 56.391 54.972 1.419 RESID 206 (D): CB 40.166 40.166 39.955 0.211 RESID 206 (D): H 8.304 8.304 8.590 -0.286 RESID 207 (C): N 125.983 125.983 124.376 1.607 RESID 207 (C): HA 4.694 4.694 4.778 -0.084 RESID 207 (C): C 172.708 172.708 174.690 -1.982 RESID 207 (C): CA 57.910 57.910 57.623 0.287 RESID 207 (C): CB 26.861 26.861 29.705 -2.844 RESID 207 (C): H 7.581 7.581 8.491 -0.910 RESID 208 (G): N 113.288 113.288 113.233 0.055 RESID 208 (G): C 173.509 173.509 173.451 0.058 RESID 208 (G): CA 44.579 44.579 43.870 0.709 RESID 208 (G): H 8.359 8.359 8.368 -0.009 RESID 209 (Y): N 116.731 116.731 116.947 -0.216 RESID 209 (Y): HA 3.965 3.965 4.769 -0.804 RESID 209 (Y): C 177.981 177.981 176.649 1.332 RESID 209 (Y): CA 64.964 64.964 56.771 8.193 RESID 209 (Y): CB 38.046 38.046 37.635 0.411 RESID 209 (Y): H 8.283 8.283 8.111 0.172 RESID 210 (E): N 119.927 119.927 120.260 -0.333 RESID 210 (E): HA 4.089 4.089 3.997 0.092 RESID 210 (E): C 178.511 178.511 178.746 -0.235 RESID 210 (E): CA 60.166 60.166 59.492 0.674 RESID 210 (E): CB 28.747 28.747 29.360 -0.613 RESID 210 (E): H 8.870 8.870 7.933 0.937 RESID 211 (M): N 120.242 120.242 117.295 2.947 RESID 211 (M): HA 3.914 3.914 4.256 -0.342 RESID 211 (M): CA 57.257 57.257 58.252 -0.995 RESID 211 (M): CB 31.938 31.938 31.789 0.149 RESID 211 (M): H 8.047 8.047 8.147 -0.100 RESID 212 (H): N 120.018 120.018 119.571 0.447 RESID 212 (H): HA 3.977 3.977 4.008 -0.031 RESID 212 (H): C 178.034 178.034 177.568 0.466 RESID 212 (H): CA 59.099 59.099 59.147 -0.048 RESID 212 (H): CB 33.381 33.381 29.769 3.612 RESID 212 (H): H 8.647 8.647 8.466 0.181 RESID 213 (T): N 107.780 107.780 112.849 -5.069 RESID 213 (T): HA 3.775 3.775 3.959 -0.184 RESID 213 (T): C 176.569 176.569 176.572 -0.003 RESID 213 (T): CA 65.841 65.841 66.409 -0.568 RESID 213 (T): CB 68.584 68.584 68.837 -0.253 RESID 213 (T): H 8.140 8.140 7.841 0.299 RESID 214 (C): N 120.727 120.727 120.184 0.543 RESID 214 (C): HA 4.039 4.039 4.809 -0.770 RESID 214 (C): CA 63.078 63.078 60.654 2.425 RESID 214 (C): H 7.337 7.337 7.876 -0.539 RESID 215 (L): N 121.760 121.760 123.625 -1.865 RESID 215 (L): HA 3.406 3.406 4.017 -0.611 RESID 215 (L): C 176.549 176.549 178.592 -2.043 RESID 215 (L): CA 57.581 57.581 57.640 -0.059 RESID 215 (L): CB 40.459 40.459 40.903 -0.444 RESID 215 (L): H 7.696 7.696 8.580 -0.884 RESID 216 (G): N 101.717 101.717 106.215 -4.498 RESID 216 (G): C 174.717 174.717 175.645 -0.928 RESID 216 (G): CA 47.445 47.445 47.249 0.196 RESID 216 (G): H 7.849 7.849 8.343 -0.494 RESID 217 (E): N 115.126 115.126 120.334 -5.208 RESID 217 (E): HA 4.021 4.021 3.852 0.169 RESID 217 (E): C 179.892 179.892 178.726 1.166 RESID 217 (E): CA 58.378 58.378 58.634 -0.256 RESID 217 (E): CB 28.933 28.933 29.166 -0.233 RESID 217 (E): H 7.572 7.572 7.911 -0.339 RESID 218 (M): N 123.032 123.032 118.632 4.400 RESID 218 (M): HA 3.993 3.993 4.279 -0.286 RESID 218 (M): C 177.036 177.036 178.619 -1.583 RESID 218 (M): CA 58.596 58.596 58.395 0.201 RESID 218 (M): CB 32.582 32.582 33.480 -0.898 RESID 218 (M): H 7.495 7.495 7.326 0.169 RESID 219 (Y): N 115.483 115.483 118.541 -3.058 RESID 219 (Y): HA 4.174 4.174 4.261 -0.087 RESID 219 (Y): C 176.350 176.350 176.708 -0.358 RESID 219 (Y): CA 56.530 56.530 59.293 -2.763 RESID 219 (Y): CB 35.854 35.854 37.102 -1.248 RESID 219 (Y): H 7.521 7.521 8.469 -0.948 RESID 220 (V): N 109.054 109.054 118.450 -9.396 RESID 220 (V): HA 4.022 4.022 3.835 0.187 RESID 220 (V): C 176.266 176.266 177.183 -0.917 RESID 220 (V): CA 62.095 62.095 63.628 -1.533 RESID 220 (V): CB 32.980 32.980 31.552 1.428 RESID 220 (V): H 6.817 6.817 7.098 -0.281 RESID 221 (S): N 115.276 115.276 113.485 1.791 RESID 221 (S): HA 4.368 4.368 4.352 0.016 RESID 221 (S): C 174.071 174.071 174.527 -0.456 RESID 221 (S): CA 59.950 59.950 59.598 0.352 RESID 221 (S): CB 63.608 63.608 63.673 -0.065 RESID 221 (S): H 8.278 8.278 7.584 0.694 RESID 222 (D): N 122.686 122.686 120.637 2.049 RESID 222 (D): HA 4.962 4.962 4.863 0.099 RESID 222 (D): C 176.246 176.246 176.255 -0.009 RESID 222 (D): CA 52.489 52.489 53.149 -0.660 RESID 222 (D): CB 41.604 41.604 43.166 -1.562 RESID 222 (D): H 8.238 8.238 7.492 0.746 RESID 223 (E): N 124.836 124.836 128.621 -3.785 RESID 223 (E): HA 4.306 4.306 4.128 0.178 RESID 223 (E): C 177.201 177.201 178.416 -1.215 RESID 223 (E): CA 58.566 58.566 59.364 -0.798 RESID 223 (E): CB 29.326 29.326 29.712 -0.386 RESID 223 (E): H 8.932 8.932 9.090 -0.158 RESID 224 (R): N 117.537 117.537 119.787 -2.250 RESID 224 (R): HA 4.102 4.102 4.034 0.068 RESID 224 (R): C 181.161 181.161 178.289 2.872 RESID 224 (R): CA 58.642 58.642 58.600 0.042 RESID 224 (R): CB 30.996 30.996 29.294 1.702 RESID 224 (R): H 8.429 8.429 8.900 -0.471 RESID 225 (F): N 116.733 116.733 116.945 -0.212 RESID 225 (F): HA 4.149 4.149 4.769 -0.620 RESID 225 (F): C 177.880 177.880 178.231 -0.351 RESID 225 (F): CA 60.916 60.916 60.906 0.010 RESID 225 (F): CB 39.728 39.728 39.020 0.708 RESID 225 (F): H 7.830 7.830 8.370 -0.540 RESID 226 (T): N 116.162 116.162 117.586 -1.424 RESID 226 (T): HA 3.637 3.637 4.264 -0.627 RESID 226 (T): C 176.142 176.142 176.686 -0.544 RESID 226 (T): CA 67.025 67.025 67.424 -0.399 RESID 226 (T): CB 68.865 68.865 68.983 -0.118 RESID 226 (T): H 8.182 8.182 8.460 -0.278 RESID 227 (R): N 115.469 115.469 120.684 -5.215 RESID 227 (R): HA 3.984 3.984 4.094 -0.110 RESID 227 (R): C 178.758 178.758 177.864 0.894 RESID 227 (R): CA 59.109 59.109 59.018 0.091 RESID 227 (R): CB 30.331 30.331 30.036 0.295 RESID 227 (R): H 8.388 8.388 8.732 -0.344 RESID 228 (N): N 116.518 116.518 117.051 -0.533 RESID 228 (N): HA 4.637 4.637 4.607 0.030 RESID 228 (N): C 177.791 177.791 176.881 0.910 RESID 228 (N): CA 55.214 55.214 55.624 -0.410 RESID 228 (N): CB 38.118 38.118 38.243 -0.125 RESID 228 (N): H 6.883 6.883 7.697 -0.814 RESID 229 (I): N 122.529 122.529 120.490 2.039 RESID 229 (I): HA 3.824 3.824 3.880 -0.056 RESID 229 (I): C 178.564 178.564 177.797 0.767 RESID 229 (I): CA 65.206 65.206 64.621 0.585 RESID 229 (I): CB 39.514 39.514 38.303 1.211 RESID 229 (I): H 8.636 8.636 7.851 0.785 RESID 230 (D): N 118.458 118.458 120.104 -1.646 RESID 230 (D): HA 4.686 4.686 4.575 0.111 RESID 230 (D): C 177.491 177.491 177.996 -0.505 RESID 230 (D): CA 55.594 55.594 56.581 -0.987 RESID 230 (D): CB 38.864 38.864 40.047 -1.183 RESID 230 (D): H 8.866 8.866 8.737 0.129 RESID 231 (A): N 123.132 123.132 122.431 0.701 RESID 231 (A): HA 4.053 4.053 4.109 -0.056 RESID 231 (A): C 179.554 179.554 178.155 1.399 RESID 231 (A): CA 54.925 54.925 54.565 0.360 RESID 231 (A): CB 18.199 18.199 17.954 0.245 RESID 231 (A): H 7.074 7.074 7.635 -0.561 RESID 232 (A): N 116.232 116.232 119.078 -2.846 RESID 232 (A): HA 4.203 4.203 4.279 -0.076 RESID 232 (A): C 178.208 178.208 177.184 1.024 RESID 232 (A): CA 53.686 53.686 52.699 0.987 RESID 232 (A): CB 19.446 19.446 20.064 -0.618 RESID 232 (A): H 7.505 7.505 7.665 -0.160 RESID 233 (K): N 116.503 116.503 118.346 -1.843 RESID 233 (K): HA 4.464 4.464 4.696 -0.232 RESID 233 (K): CA 54.363 54.363 53.262 1.101 RESID 233 (K): CB 34.836 34.836 33.251 1.585 RESID 233 (K): H 6.678 6.678 7.836 -1.158 RESID 234 (P): HA 4.277 4.277 4.208 0.069 RESID 234 (P): C 177.398 177.398 177.465 -0.067 RESID 234 (P): CA 64.067 64.067 64.569 -0.502 RESID 234 (P): CB 31.749 31.749 31.312 0.437 RESID 235 (G): N 112.543 112.543 112.294 0.249 RESID 235 (G): C 174.848 174.848 175.841 -0.993 RESID 235 (G): CA 45.098 45.098 45.127 -0.029 RESID 235 (G): H 8.705 8.705 8.802 -0.097 RESID 236 (L): N 126.659 126.659 123.583 3.076 RESID 236 (L): HA 4.270 4.270 4.166 0.104 RESID 236 (L): C 177.242 177.242 178.043 -0.801 RESID 236 (L): CA 57.890 57.890 57.492 0.398 RESID 236 (L): CB 41.658 41.658 41.568 0.090 RESID 236 (L): H 7.919 7.919 8.360 -0.441 RESID 237 (A): N 126.005 126.005 121.105 4.900 RESID 237 (A): HA 3.745 3.745 4.259 -0.514 RESID 237 (A): C 179.077 179.077 179.279 -0.202 RESID 237 (A): CA 56.464 56.464 55.211 1.253 RESID 237 (A): CB 17.932 17.932 18.140 -0.208 RESID 237 (A): H 10.901 10.901 9.208 1.693 RESID 238 (A): N 118.189 118.189 120.946 -2.757 RESID 238 (A): HA 3.764 3.764 3.959 -0.195 RESID 238 (A): C 178.967 178.967 178.669 0.298 RESID 238 (A): CA 54.549 54.549 54.546 0.003 RESID 238 (A): CB 17.675 17.675 18.562 -0.887 RESID 238 (A): H 8.168 8.168 7.744 0.424 RESID 239 (Y): N 121.259 121.259 120.254 1.005 RESID 239 (Y): HA 4.073 4.073 4.120 -0.047 RESID 239 (Y): C 177.802 177.802 177.759 0.043 RESID 239 (Y): CA 62.144 62.144 61.979 0.165 RESID 239 (Y): CB 39.874 39.874 38.564 1.310 RESID 239 (Y): H 7.940 7.940 7.580 0.360 RESID 240 (M): N 116.383 116.383 118.668 -2.285 RESID 240 (M): HA 3.300 3.300 4.009 -0.709 RESID 240 (M): C 177.926 177.926 178.230 -0.304 RESID 240 (M): CA 60.325 60.325 59.692 0.633 RESID 240 (M): CB 33.236 33.236 32.666 0.570 RESID 240 (M): H 9.169 9.169 8.673 0.496 RESID 241 (R): N 118.201 118.201 120.366 -2.165 RESID 241 (R): HA 3.397 3.397 3.742 -0.345 RESID 241 (R): C 178.188 178.188 178.163 0.025 RESID 241 (R): CA 60.728 60.728 59.258 1.470 RESID 241 (R): CB 28.104 28.104 29.302 -1.198 RESID 241 (R): H 8.479 8.479 7.685 0.794 RESID 242 (D): N 119.314 119.314 118.642 0.672 RESID 242 (D): HA 4.165 4.165 4.337 -0.172 RESID 242 (D): C 178.707 178.707 177.930 0.777 RESID 242 (D): CA 57.489 57.489 57.117 0.372 RESID 242 (D): CB 39.827 39.827 40.781 -0.954 RESID 242 (D): H 8.016 8.016 8.145 -0.129 RESID 243 (A): N 127.195 127.195 122.910 4.285 RESID 243 (A): HA 4.399 4.399 4.074 0.325 RESID 243 (A): C 179.891 179.891 179.888 0.003 RESID 243 (A): CA 54.946 54.946 54.535 0.411 RESID 243 (A): CB 19.100 19.100 18.179 0.921 RESID 243 (A): H 8.620 8.620 7.788 0.832 RESID 244 (I): N 120.697 120.697 119.679 1.018 RESID 244 (I): HA 3.540 3.540 3.391 0.149 RESID 244 (I): C 179.591 179.591 177.338 2.253 RESID 244 (I): CA 65.737 65.737 63.560 2.177 RESID 244 (I): CB 37.579 37.579 37.761 -0.182 RESID 244 (I): H 8.871 8.871 7.967 0.904 RESID 245 (L): N 121.753 121.753 120.522 1.231 RESID 245 (L): HA 3.987 3.987 3.716 0.271 RESID 245 (L): C 179.065 179.065 178.935 0.130 RESID 245 (L): CA 58.462 58.462 58.328 0.134 RESID 245 (L): CB 41.173 41.173 41.472 -0.299 RESID 245 (L): H 8.311 8.311 8.122 0.189 RESID 246 (A): N 121.174 121.174 120.144 1.030 RESID 246 (A): HA 4.081 4.081 3.866 0.215 RESID 246 (A): C 180.864 180.864 179.248 1.616 RESID 246 (A): CA 55.306 55.306 55.229 0.077 RESID 246 (A): CB 16.939 16.939 17.991 -1.052 RESID 246 (A): H 8.100 8.100 8.125 -0.025 RESID 247 (N): N 117.391 117.391 117.846 -0.455 RESID 247 (N): HA 4.582 4.582 4.446 0.136 RESID 247 (N): C 177.205 177.205 177.135 0.070 RESID 247 (N): CA 56.362 56.362 56.074 0.288 RESID 247 (N): CB 40.264 40.264 38.533 1.731 RESID 247 (N): H 8.948 8.948 7.728 1.220 RESID 248 (A): N 124.544 124.544 121.117 3.427 RESID 248 (A): HA 3.917 3.917 4.202 -0.285 RESID 248 (A): C 180.931 180.931 179.671 1.260 RESID 248 (A): CA 55.851 55.851 54.436 1.415 RESID 248 (A): CB 17.991 17.991 18.719 -0.728 RESID 248 (A): H 8.432 8.432 7.959 0.473 RESID 249 (V): N 120.469 120.469 118.290 2.179 RESID 249 (V): HA 3.575 3.575 3.826 -0.251 RESID 249 (V): C 179.608 179.608 178.287 1.321 RESID 249 (V): CA 66.636 66.636 65.705 0.931 RESID 249 (V): CB 31.449 31.449 31.674 -0.225 RESID 249 (V): H 8.214 8.214 7.475 0.739 RESID 250 (R): N 116.667 116.667 117.038 -0.371 RESID 250 (R): HA 4.269 4.269 4.231 0.038 RESID 250 (R): C 176.251 176.251 177.226 -0.975 RESID 250 (R): CA 57.938 57.938 56.691 1.248 RESID 250 (R): CB 28.897 28.897 29.790 -0.893 RESID 250 (R): H 7.583 7.583 7.539 0.044 RESID 251 (H): N 115.928 115.928 114.923 1.005 RESID 251 (H): HA 4.472 4.472 4.645 -0.173 RESID 251 (H): C 173.245 173.245 174.186 -0.941 RESID 251 (H): CA 56.667 56.667 55.457 1.210 RESID 251 (H): CB 28.543 28.543 29.504 -0.961 RESID 251 (H): H 7.163 7.163 7.748 -0.585 RESID 252 (T): N 118.280 118.280 115.307 2.973 RESID 252 (T): HA 4.517 4.517 4.352 0.165 RESID 252 (T): CA 60.673 60.673 58.634 2.039 RESID 252 (T): CB 70.034 70.034 70.013 0.021 RESID 252 (T): H 7.449 7.449 7.132 0.317 N HA C CA CB H RESID 113 (N): -2.327 -0.048 0.168 -0.100 -1.427 0.048 RESID 114 (L): -4.425 0.209 0.688 -0.847 0.513 -0.154 RESID 115 (T): -2.488 -0.067 ----- 1.198 -1.239 0.875 RESID 116 (P): ----- -0.010 0.454 0.242 -0.308 ----- RESID 117 (E): 1.429 -0.011 0.455 1.315 -0.211 -0.092 RESID 118 (E): 1.070 -0.466 -0.345 0.523 2.169 -0.382 RESID 119 (K): -3.174 -0.452 -0.926 0.705 0.174 0.059 RESID 120 (F): -0.629 0.343 ----- -0.468 -0.179 -0.169 RESID 121 (E): 2.108 -0.305 0.111 1.096 -0.066 0.032 RESID 122 (V): -4.757 0.146 0.770 0.105 0.429 0.185 RESID 123 (F): -1.076 0.361 1.475 -1.763 -0.284 0.461 RESID 124 (G): 3.287 ----- 0.682 1.357 ----- 0.137 RESID 125 (D): 7.623 -0.078 1.172 -0.533 0.234 0.050 RESID 126 (F): 2.091 -0.632 0.053 1.903 -0.649 -0.316 RESID 127 (D): -1.788 0.277 ----- -1.892 -1.626 -0.434 RESID 128 (P): ----- -0.384 1.492 -1.409 0.829 ----- RESID 129 (D): -0.408 0.072 0.167 -0.751 0.470 -0.852 RESID 130 (Q): -2.025 -0.053 -2.287 -1.122 0.119 -1.240 RESID 131 (Y): -3.926 0.185 -3.252 -1.090 2.152 -0.315 RESID 132 (E): -2.146 -0.120 -0.437 0.220 0.872 -1.704 RESID 133 (E): 1.383 -0.129 -0.745 0.439 -0.087 0.835 RESID 134 (E): 2.307 -0.217 -1.168 -0.127 -1.258 0.487 RESID 135 (V): 1.382 -0.215 0.258 -0.417 -0.231 -0.467 RESID 136 (R): -3.229 -0.680 1.013 -0.697 -0.206 -0.373 RESID 137 (E): 2.940 -0.347 0.071 0.676 -0.084 0.733 RESID 138 (R): -2.641 -0.300 1.217 0.269 -0.381 0.728 RESID 139 (W): -1.435 0.163 -0.225 -1.539 -1.877 -0.137 RESID 140 (G): 2.013 ----- -0.259 0.174 ----- -0.260 RESID 141 (N): 2.083 0.439 1.911 -0.771 -0.731 0.384 RESID 142 (T): -4.505 0.302 0.777 -0.278 2.853 0.197 RESID 143 (D): -3.943 0.252 0.903 0.260 -0.245 0.184 RESID 144 (A): 1.399 0.584 0.810 0.550 0.312 0.486 RESID 145 (Y): -1.298 0.046 0.350 1.036 1.850 1.153 RESID 146 (R): 1.029 -0.207 0.428 0.235 0.404 0.130 RESID 147 (Q): 0.969 -0.088 0.521 1.018 0.974 1.058 RESID 148 (S): -1.075 0.835 1.559 -0.630 0.712 1.052 RESID 149 (K): 3.820 0.086 -0.028 -0.808 -0.911 0.630 RESID 150 (E): -0.977 0.009 0.511 -0.498 -0.073 -0.422 RESID 151 (K): 3.528 -0.390 0.000 1.298 0.434 0.289 RESID 152 (T): -9.900 0.925 ----- -1.413 1.517 0.389 RESID 153 (A): 0.446 0.144 0.031 0.288 0.197 -0.247 RESID 154 (S): -2.865 0.182 -0.025 -0.480 ----- -0.282 RESID 155 (Y): -1.948 0.723 2.163 -3.576 -1.584 -0.670 RESID 156 (T): -0.667 0.298 0.339 0.605 0.554 1.573 RESID 157 (K): -1.027 -0.364 -1.078 2.066 -0.501 0.479 RESID 158 (E): -2.078 -0.004 1.110 1.094 -0.443 0.467 RESID 159 (D): -1.247 -0.063 -0.470 0.645 0.280 -0.105 RESID 160 (W): -2.639 -0.025 -0.307 0.597 0.161 0.541 RESID 161 (Q): -0.046 -0.008 -0.822 0.042 0.828 0.890 RESID 162 (R): 0.781 -0.062 -0.457 1.020 -0.922 0.156 RESID 163 (I): -1.095 -0.364 1.550 0.358 0.525 0.004 RESID 164 (Q): 2.576 0.316 0.456 -0.621 1.727 0.038 RESID 165 (D): 2.746 0.131 1.512 0.072 -1.149 0.292 RESID 166 (E): 1.132 -0.079 1.597 0.067 -0.006 0.883 RESID 167 (A): 1.197 0.362 1.112 -0.050 0.170 -0.284 RESID 168 (D): 1.423 0.223 0.358 -0.172 0.025 0.378 RESID 169 (E): -0.236 0.063 0.260 0.409 -0.434 0.153 RESID 170 (L): 1.441 0.230 0.590 0.360 0.058 -0.442 RESID 171 (T): 2.555 0.340 -0.637 1.009 -0.157 0.800 RESID 172 (R): -2.680 -0.017 0.788 0.075 -0.071 -0.290 RESID 173 (R): 1.843 -0.153 0.733 0.461 0.855 -0.053 RESID 174 (F): -1.782 -0.056 -0.125 3.832 2.325 0.419 RESID 175 (V): -1.180 -0.090 -0.897 -0.135 0.280 -0.041 RESID 176 (A): -1.574 0.096 2.358 -0.038 -1.026 -0.048 RESID 177 (L): 5.372 -0.505 0.147 1.003 -0.579 -0.471 RESID 178 (M): -2.228 -0.167 3.245 2.289 2.323 -0.913 RESID 179 (D): -0.083 0.012 0.479 0.241 -0.728 0.628 RESID 180 (A): -0.057 0.140 -0.072 0.006 0.480 0.000 RESID 181 (G): 0.719 ----- 1.316 0.550 ----- -0.006 RESID 182 (E): -1.856 -0.007 ----- 1.046 -2.275 0.274 RESID 183 (P): ----- 0.277 0.515 -0.443 0.483 ----- RESID 184 (A): 2.317 -0.225 -4.654 0.050 1.128 0.612 RESID 185 (D): -5.309 -0.040 0.833 -1.813 -0.328 -0.987 RESID 186 (S): -3.474 0.020 -1.195 -1.398 1.677 0.246 RESID 187 (E): -5.050 -0.225 -0.441 0.661 0.031 0.103 RESID 188 (G): -4.306 ----- 1.133 0.426 ----- -0.099 RESID 189 (A): 1.329 0.034 0.537 0.903 -0.443 0.457 RESID 190 (M): -1.628 -0.083 0.702 2.742 1.545 -0.034 RESID 191 (D): -1.225 -0.382 0.093 -1.012 -1.294 0.576 RESID 192 (A): 1.111 -0.212 -0.309 0.218 -2.433 0.196 RESID 193 (A): -0.075 0.325 -0.198 0.430 0.265 0.506 RESID 194 (E): 3.260 0.398 -0.152 -0.979 -2.147 0.954 RESID 195 (D): 2.103 0.008 1.501 0.424 -1.347 0.246 RESID 196 (H): 5.375 -0.119 -0.199 1.407 1.389 0.541 RESID 197 (R): 4.535 -1.121 -0.418 0.211 0.523 0.015 RESID 198 (Q): -2.206 -0.527 0.991 1.369 -0.194 0.328 RESID 199 (G): 0.619 ----- -0.304 0.507 ----- -0.306 RESID 200 (I): 0.573 -0.968 0.667 1.945 -1.777 -0.563 RESID 201 (A): -0.429 0.295 1.539 -1.368 -0.468 -0.082 RESID 202 (R): -0.824 -0.188 -0.661 -0.531 0.717 0.128 RESID 203 (N): -2.165 -0.122 -0.458 -0.779 2.310 -0.078 RESID 204 (H): 1.125 -0.133 -1.692 0.781 0.466 0.717 RESID 205 (Y): -3.235 -0.439 -0.240 0.602 0.008 0.015 RESID 206 (D): -3.938 -0.487 0.484 1.419 0.211 -0.286 RESID 207 (C): 1.607 -0.084 -1.982 0.287 -2.844 -0.910 RESID 208 (G): 0.055 ----- 0.058 0.709 ----- -0.009 RESID 209 (Y): -0.216 -0.804 1.332 8.193 0.411 0.172 RESID 210 (E): -0.333 0.092 -0.235 0.674 -0.613 0.937 RESID 211 (M): 2.947 -0.342 ----- -0.995 0.149 -0.100 RESID 212 (H): 0.447 -0.031 0.466 -0.048 3.612 0.181 RESID 213 (T): -5.069 -0.184 -0.003 -0.568 -0.253 0.299 RESID 214 (C): 0.543 -0.770 ----- 2.425 ----- -0.539 RESID 215 (L): -1.865 -0.611 -2.043 -0.059 -0.444 -0.884 RESID 216 (G): -4.498 ----- -0.928 0.196 ----- -0.494 RESID 217 (E): -5.208 0.169 1.166 -0.256 -0.233 -0.339 RESID 218 (M): 4.400 -0.286 -1.583 0.201 -0.898 0.169 RESID 219 (Y): -3.058 -0.087 -0.358 -2.763 -1.248 -0.948 RESID 220 (V): -9.396 0.187 -0.917 -1.533 1.428 -0.281 RESID 221 (S): 1.791 0.016 -0.456 0.352 -0.065 0.694 RESID 222 (D): 2.049 0.099 -0.009 -0.660 -1.562 0.746 RESID 223 (E): -3.785 0.178 -1.215 -0.798 -0.386 -0.158 RESID 224 (R): -2.250 0.068 2.872 0.042 1.702 -0.471 RESID 225 (F): -0.212 -0.620 -0.351 0.010 0.708 -0.540 RESID 226 (T): -1.424 -0.627 -0.544 -0.399 -0.118 -0.278 RESID 227 (R): -5.215 -0.110 0.894 0.091 0.295 -0.344 RESID 228 (N): -0.533 0.030 0.910 -0.410 -0.125 -0.814 RESID 229 (I): 2.039 -0.056 0.767 0.585 1.211 0.785 RESID 230 (D): -1.646 0.111 -0.505 -0.987 -1.183 0.129 RESID 231 (A): 0.701 -0.056 1.399 0.360 0.245 -0.561 RESID 232 (A): -2.846 -0.076 1.024 0.987 -0.618 -0.160 RESID 233 (K): -1.843 -0.232 ----- 1.101 1.585 -1.158 RESID 234 (P): ----- 0.069 -0.067 -0.502 0.437 ----- RESID 235 (G): 0.249 ----- -0.993 -0.029 ----- -0.097 RESID 236 (L): 3.076 0.104 -0.801 0.398 0.090 -0.441 RESID 237 (A): 4.900 -0.514 -0.202 1.253 -0.208 1.693 RESID 238 (A): -2.757 -0.195 0.298 0.003 -0.887 0.424 RESID 239 (Y): 1.005 -0.047 0.043 0.165 1.310 0.360 RESID 240 (M): -2.285 -0.709 -0.304 0.633 0.570 0.496 RESID 241 (R): -2.165 -0.345 0.025 1.470 -1.198 0.794 RESID 242 (D): 0.672 -0.172 0.777 0.372 -0.954 -0.129 RESID 243 (A): 4.285 0.325 0.003 0.411 0.921 0.832 RESID 244 (I): 1.018 0.149 2.253 2.177 -0.182 0.904 RESID 245 (L): 1.231 0.271 0.130 0.134 -0.299 0.189 RESID 246 (A): 1.030 0.215 1.616 0.077 -1.052 -0.025 RESID 247 (N): -0.455 0.136 0.070 0.288 1.731 1.220 RESID 248 (A): 3.427 -0.285 1.260 1.415 -0.728 0.473 RESID 249 (V): 2.179 -0.251 1.321 0.931 -0.225 0.739 RESID 250 (R): -0.371 0.038 -0.975 1.248 -0.893 0.044 RESID 251 (H): 1.005 -0.173 -0.941 1.210 -0.961 -0.585 RESID 252 (T): 2.973 0.165 ----- 2.039 0.021 0.317 DATA CS_STAT_INFO N RMS: 2.821 ppm Count: 137 Average Difference: 0.359 +/- 2.809 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 149 Average Difference: 0.044 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.104 ppm Count: 132 Average Difference: -0.196 +/- 1.091 ppm DATA CS_STAT_INFO CA RMS: 1.254 ppm Count: 141 Average Difference: -0.260 +/- 1.231 ppm DATA CS_STAT_INFO CB RMS: 1.098 ppm Count: 131 Average Difference: -0.050 +/- 1.101 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 137 Average Difference: -0.100 +/- 0.568 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 112 (I): N 120.180 120.180 124.505 -4.325 RESID 112 (I): HA 4.320 4.320 4.187 0.133 RESID 112 (I): C 176.436 176.436 176.016 0.420 RESID 112 (I): CA 61.350 61.350 60.811 0.539 RESID 112 (I): CB 38.688 38.688 37.326 1.362 RESID 112 (I): H 8.735 8.735 8.081 0.654 RESID 113 (N): N 125.593 125.593 128.238 -2.645 RESID 113 (N): HA 4.915 4.915 5.013 -0.098 RESID 113 (N): C 174.326 174.326 173.926 0.400 RESID 113 (N): CA 52.993 52.993 52.750 0.243 RESID 113 (N): CB 37.402 37.402 38.116 -0.714 RESID 113 (N): H 8.939 8.939 8.843 0.096 RESID 114 (L): N 120.224 120.224 122.730 -2.506 RESID 114 (L): HA 4.943 4.943 4.672 0.271 RESID 114 (L): C 176.954 176.954 176.362 0.592 RESID 114 (L): CA 53.421 53.421 54.232 -0.811 RESID 114 (L): CB 46.761 46.761 45.711 1.050 RESID 114 (L): H 7.667 7.667 7.885 -0.218 RESID 115 (T): N 114.226 114.226 117.224 -2.998 RESID 115 (T): HA 4.661 4.661 4.727 -0.066 RESID 115 (T): CA 60.696 60.696 58.540 2.156 RESID 115 (T): CB 67.843 67.843 70.262 -2.419 RESID 115 (T): H 9.357 9.357 8.541 0.816 RESID 116 (P): HA 4.150 4.150 4.338 -0.188 RESID 116 (P): C 179.425 179.425 178.643 0.782 RESID 116 (P): CA 66.423 66.423 65.867 0.556 RESID 116 (P): CB 31.661 31.661 31.814 -0.153 RESID 117 (E): N 116.894 116.894 117.559 -0.665 RESID 117 (E): HA 4.117 4.117 4.028 0.089 RESID 117 (E): C 179.580 179.580 178.914 0.666 RESID 117 (E): CA 60.388 60.388 59.036 1.352 RESID 117 (E): CB 28.810 28.810 29.359 -0.549 RESID 117 (E): H 8.731 8.731 7.838 0.893 RESID 118 (E): N 120.845 120.845 120.005 0.840 RESID 118 (E): HA 4.011 4.011 4.217 -0.206 RESID 118 (E): C 178.520 178.520 178.829 -0.309 RESID 118 (E): CA 58.955 58.955 58.140 0.815 RESID 118 (E): CB 31.576 31.576 29.258 2.318 RESID 118 (E): H 7.779 7.779 7.747 0.032 RESID 119 (K): N 117.419 117.419 120.604 -3.185 RESID 119 (K): HA 3.741 3.741 4.070 -0.329 RESID 119 (K): C 178.034 178.034 179.069 -1.035 RESID 119 (K): CA 60.446 60.446 59.869 0.577 RESID 119 (K): CB 32.524 32.524 32.404 0.120 RESID 119 (K): H 8.723 8.723 8.325 0.398 RESID 120 (F): N 117.618 117.618 116.715 0.903 RESID 120 (F): HA 4.662 4.662 4.304 0.358 RESID 120 (F): CA 60.444 60.444 60.935 -0.491 RESID 120 (F): CB 38.788 38.788 38.359 0.429 RESID 120 (F): H 7.819 7.819 8.361 -0.542 RESID 121 (E): N 119.300 119.300 117.718 1.582 RESID 121 (E): HA 3.793 3.793 4.170 -0.377 RESID 121 (E): C 177.602 177.602 178.064 -0.462 RESID 121 (E): CA 59.453 59.453 58.959 0.494 RESID 121 (E): CB 29.815 29.815 29.384 0.431 RESID 121 (E): H 7.898 7.898 8.161 -0.263 RESID 122 (V): N 112.645 112.645 114.998 -2.353 RESID 122 (V): HA 3.939 3.939 3.942 -0.003 RESID 122 (V): C 177.072 177.072 176.333 0.739 RESID 122 (V): CA 64.288 64.288 63.726 0.562 RESID 122 (V): CB 33.050 33.050 31.853 1.197 RESID 122 (V): H 7.668 7.668 7.565 0.103 RESID 123 (F): N 116.335 116.335 117.276 -0.941 RESID 123 (F): HA 5.020 5.020 4.518 0.502 RESID 123 (F): C 177.796 177.796 176.288 1.508 RESID 123 (F): CA 56.368 56.368 58.223 -1.855 RESID 123 (F): CB 40.644 40.644 40.897 -0.253 RESID 123 (F): H 8.632 8.632 8.214 0.418 RESID 124 (G): N 112.227 112.227 106.946 5.281 RESID 124 (G): C 174.159 174.159 173.527 0.632 RESID 124 (G): CA 46.478 46.478 45.747 0.731 RESID 124 (G): H 7.974 7.974 7.691 0.283 RESID 125 (D): N 124.513 124.513 118.384 6.129 RESID 125 (D): HA 4.613 4.613 4.255 0.358 RESID 125 (D): C 175.890 175.890 174.206 1.684 RESID 125 (D): CA 54.541 54.541 52.967 1.574 RESID 125 (D): CB 40.610 40.610 41.328 -0.718 RESID 125 (D): H 8.650 8.650 8.065 0.585 RESID 126 (F): N 121.949 121.949 120.274 1.675 RESID 126 (F): HA 4.152 4.152 4.499 -0.347 RESID 126 (F): C 173.533 173.533 172.988 0.545 RESID 126 (F): CA 58.831 58.831 56.400 2.431 RESID 126 (F): CB 39.973 39.973 40.631 -0.658 RESID 126 (F): H 7.640 7.640 7.618 0.022 RESID 127 (D): N 125.341 125.341 127.149 -1.808 RESID 127 (D): HA 4.908 4.908 4.804 0.104 RESID 127 (D): CA 48.718 48.718 49.598 -0.880 RESID 127 (D): CB 41.151 41.151 43.373 -2.222 RESID 127 (D): H 7.764 7.764 8.088 -0.324 RESID 128 (P): HA 3.722 3.722 3.792 -0.070 RESID 128 (P): C 179.160 179.160 178.089 1.071 RESID 128 (P): CA 63.531 63.531 64.424 -0.893 RESID 128 (P): CB 32.580 32.580 32.340 0.240 RESID 129 (D): N 117.916 117.916 120.437 -2.521 RESID 129 (D): HA 4.352 4.352 4.414 -0.062 RESID 129 (D): C 178.271 178.271 178.942 -0.671 RESID 129 (D): CA 56.905 56.905 57.507 -0.602 RESID 129 (D): CB 39.712 39.712 39.956 -0.244 RESID 129 (D): H 7.758 7.758 8.088 -0.330 RESID 130 (Q): N 116.475 116.475 118.241 -1.766 RESID 130 (Q): HA 3.827 3.827 4.034 -0.207 RESID 130 (Q): C 176.033 176.033 178.687 -2.654 RESID 130 (Q): CA 57.050 57.050 58.487 -1.437 RESID 130 (Q): CB 27.825 27.825 28.770 -0.945 RESID 130 (Q): H 7.015 7.015 8.895 -1.880 RESID 131 (Y): N 114.293 114.293 117.487 -3.194 RESID 131 (Y): HA 4.716 4.716 4.403 0.313 RESID 131 (Y): C 174.868 174.868 177.506 -2.638 RESID 131 (Y): CA 57.346 57.346 58.008 -0.662 RESID 131 (Y): CB 39.648 39.648 37.326 2.322 RESID 131 (Y): H 6.769 6.769 7.683 -0.914 RESID 132 (E): N 119.006 119.006 121.377 -2.371 RESID 132 (E): HA 3.928 3.928 3.898 0.030 RESID 132 (E): C 178.378 178.378 178.676 -0.298 RESID 132 (E): CA 60.171 60.171 60.308 -0.137 RESID 132 (E): CB 30.065 30.065 29.474 0.591 RESID 132 (E): H 6.833 6.833 8.468 -1.635 RESID 133 (E): N 119.319 119.319 117.673 1.646 RESID 133 (E): HA 4.022 4.022 4.029 -0.007 RESID 133 (E): C 177.728 177.728 178.540 -0.812 RESID 133 (E): CA 59.325 59.325 59.062 0.263 RESID 133 (E): CB 28.294 28.294 29.018 -0.724 RESID 133 (E): H 8.611 8.611 7.703 0.908 RESID 134 (E): N 122.908 122.908 120.885 2.023 RESID 134 (E): HA 3.826 3.826 3.978 -0.152 RESID 134 (E): C 177.780 177.780 178.712 -0.932 RESID 134 (E): CA 59.062 59.062 59.018 0.044 RESID 134 (E): CB 28.532 28.532 29.803 -1.271 RESID 134 (E): H 8.094 8.094 7.591 0.503 RESID 135 (V): N 118.079 118.079 117.446 0.633 RESID 135 (V): HA 3.342 3.342 3.963 -0.621 RESID 135 (V): C 177.633 177.633 177.645 -0.012 RESID 135 (V): CA 65.657 65.657 65.526 0.131 RESID 135 (V): CB 31.449 31.449 30.441 1.008 RESID 135 (V): H 8.085 8.085 8.293 -0.208 RESID 136 (R): N 117.865 117.865 121.412 -3.547 RESID 136 (R): HA 3.125 3.125 4.137 -1.012 RESID 136 (R): C 179.034 179.034 177.961 1.073 RESID 136 (R): CA 59.253 59.253 59.647 -0.394 RESID 136 (R): CB 29.856 29.856 29.951 -0.095 RESID 136 (R): H 7.456 7.456 7.562 -0.106 RESID 137 (E): N 120.727 120.727 117.892 2.835 RESID 137 (E): HA 3.714 3.714 4.115 -0.401 RESID 137 (E): C 178.690 178.690 178.820 -0.130 RESID 137 (E): CA 59.274 59.274 58.411 0.863 RESID 137 (E): CB 29.360 29.360 29.480 -0.120 RESID 137 (E): H 8.517 8.517 7.684 0.833 RESID 138 (R): N 115.311 115.311 118.329 -3.018 RESID 138 (R): HA 3.567 3.567 3.750 -0.183 RESID 138 (R): C 178.897 178.897 177.637 1.260 RESID 138 (R): CA 58.754 58.754 58.637 0.117 RESID 138 (R): CB 29.960 29.960 30.077 -0.117 RESID 138 (R): H 8.090 8.090 7.639 0.451 RESID 139 (W): N 114.241 114.241 115.604 -1.363 RESID 139 (W): HA 5.078 5.078 4.912 0.166 RESID 139 (W): C 177.169 177.169 177.588 -0.419 RESID 139 (W): CA 56.174 56.174 58.045 -1.871 RESID 139 (W): CB 28.194 28.194 30.367 -2.173 RESID 139 (W): H 7.805 7.805 7.940 -0.135 RESID 140 (G): N 110.185 110.185 107.671 2.514 RESID 140 (G): C 173.518 173.518 174.214 -0.696 RESID 140 (G): CA 46.717 46.717 46.845 -0.128 RESID 140 (G): H 7.639 7.639 8.069 -0.430 RESID 141 (N): N 116.211 116.211 113.239 2.972 RESID 141 (N): HA 5.069 5.069 4.825 0.244 RESID 141 (N): C 175.838 175.838 174.109 1.729 RESID 141 (N): CA 52.249 52.249 53.082 -0.833 RESID 141 (N): CB 38.104 38.104 40.007 -1.903 RESID 141 (N): H 8.387 8.387 8.411 -0.024 RESID 142 (T): N 110.347 110.347 115.003 -4.656 RESID 142 (T): HA 4.704 4.704 4.524 0.180 RESID 142 (T): C 175.832 175.832 175.030 0.802 RESID 142 (T): CA 61.180 61.180 61.171 0.009 RESID 142 (T): CB 72.857 72.857 70.368 2.489 RESID 142 (T): H 7.907 7.907 7.806 0.101 RESID 143 (D): N 123.392 123.392 128.571 -5.179 RESID 143 (D): HA 4.565 4.565 4.274 0.291 RESID 143 (D): C 178.225 178.225 177.417 0.808 RESID 143 (D): CA 57.387 57.387 58.204 -0.817 RESID 143 (D): CB 40.346 40.346 40.522 -0.176 RESID 143 (D): H 8.985 8.985 8.852 0.133 RESID 144 (A): N 122.309 122.309 121.306 1.003 RESID 144 (A): HA 3.963 3.963 3.268 0.695 RESID 144 (A): C 179.688 179.688 178.557 1.131 RESID 144 (A): CA 55.136 55.136 55.128 0.008 RESID 144 (A): CB 17.566 17.566 17.559 0.007 RESID 144 (A): H 8.476 8.476 7.809 0.667 RESID 145 (Y): N 117.438 117.438 119.313 -1.875 RESID 145 (Y): HA 4.283 4.283 4.174 0.109 RESID 145 (Y): C 177.433 177.433 177.547 -0.114 RESID 145 (Y): CA 62.243 62.243 59.066 3.177 RESID 145 (Y): CB 40.171 40.171 38.091 2.080 RESID 145 (Y): H 8.432 8.432 7.654 0.778 RESID 146 (R): N 119.518 119.518 118.246 1.272 RESID 146 (R): HA 3.847 3.847 3.530 0.317 RESID 146 (R): C 179.450 179.450 178.806 0.644 RESID 146 (R): CA 60.242 60.242 59.674 0.568 RESID 146 (R): CB 30.115 30.115 29.743 0.372 RESID 146 (R): H 7.787 7.787 7.760 0.027 RESID 147 (Q): N 118.457 118.457 117.442 1.015 RESID 147 (Q): HA 4.101 4.101 4.314 -0.213 RESID 147 (Q): C 178.807 178.807 178.472 0.335 RESID 147 (Q): CA 59.183 59.183 58.462 0.721 RESID 147 (Q): CB 28.878 28.878 27.980 0.898 RESID 147 (Q): H 8.960 8.960 8.022 0.938 RESID 148 (S): N 115.758 115.758 116.845 -1.087 RESID 148 (S): HA 4.979 4.979 4.200 0.779 RESID 148 (S): C 178.074 178.074 176.145 1.929 RESID 148 (S): CA 61.511 61.511 61.807 -0.296 RESID 148 (S): CB 63.392 63.392 62.837 0.555 RESID 148 (S): H 8.604 8.604 7.984 0.620 RESID 149 (K): N 125.190 125.190 120.223 4.967 RESID 149 (K): HA 4.022 4.022 4.015 0.007 RESID 149 (K): C 178.788 178.788 178.741 0.047 RESID 149 (K): CA 58.707 58.707 59.032 -0.325 RESID 149 (K): CB 31.465 31.465 31.886 -0.421 RESID 149 (K): H 8.405 8.405 7.579 0.826 RESID 150 (E): N 118.050 118.050 120.325 -2.275 RESID 150 (E): HA 4.023 4.023 3.973 0.050 RESID 150 (E): C 179.065 179.065 178.011 1.054 RESID 150 (E): CA 58.880 58.880 59.149 -0.269 RESID 150 (E): CB 29.660 29.660 29.518 0.142 RESID 150 (E): H 7.509 7.509 8.085 -0.576 RESID 151 (K): N 118.439 118.439 116.249 2.190 RESID 151 (K): HA 3.782 3.782 4.206 -0.424 RESID 151 (K): C 178.865 178.865 178.687 0.178 RESID 151 (K): CA 59.365 59.365 58.139 1.226 RESID 151 (K): CB 32.923 32.923 33.127 -0.204 RESID 151 (K): H 8.296 8.296 8.081 0.215 RESID 152 (T): N 106.470 106.470 115.330 -8.860 RESID 152 (T): HA 4.407 4.407 3.259 1.148 RESID 152 (T): CA 63.772 63.772 63.994 -0.222 RESID 152 (T): CB 70.040 70.040 68.297 1.743 RESID 152 (T): H 8.304 8.304 8.159 0.145 RESID 153 (A): N 123.491 123.491 124.370 -0.879 RESID 153 (A): HA 4.252 4.252 4.063 0.189 RESID 153 (A): C 178.775 178.775 179.163 -0.388 RESID 153 (A): CA 54.906 54.906 54.961 -0.055 RESID 153 (A): CB 18.604 18.604 18.274 0.330 RESID 153 (A): H 7.318 7.318 7.572 -0.254 RESID 154 (S): N 108.783 108.783 110.506 -1.723 RESID 154 (S): HA 4.569 4.569 4.618 -0.049 RESID 154 (S): C 174.926 174.926 173.742 1.184 RESID 154 (S): CA 57.983 57.983 57.453 0.531 RESID 154 (S): H 7.295 7.295 7.579 -0.283 RESID 155 (Y): N 121.552 121.552 121.841 -0.289 RESID 155 (Y): HA 5.148 5.148 4.439 0.709 RESID 155 (Y): C 177.850 177.850 175.852 1.998 RESID 155 (Y): CA 54.351 54.351 58.400 -4.049 RESID 155 (Y): CB 36.657 36.657 37.966 -1.309 RESID 155 (Y): H 7.129 7.129 7.690 -0.561 RESID 156 (T): N 116.123 116.123 116.693 -0.570 RESID 156 (T): HA 4.817 4.817 4.755 0.062 RESID 156 (T): C 175.913 175.913 175.628 0.285 RESID 156 (T): CA 60.021 60.021 59.004 1.017 RESID 156 (T): CB 72.051 72.051 70.609 1.442 RESID 156 (T): H 9.749 9.749 8.714 1.035 RESID 157 (K): N 121.193 121.193 120.776 0.417 RESID 157 (K): HA 3.874 3.874 4.163 -0.289 RESID 157 (K): C 177.224 177.224 178.563 -1.339 RESID 157 (K): CA 61.575 61.575 59.563 2.012 RESID 157 (K): CB 31.986 31.986 32.319 -0.333 RESID 157 (K): H 9.322 9.322 8.904 0.418 RESID 158 (E): N 115.842 115.842 118.226 -2.384 RESID 158 (E): HA 4.015 4.015 4.028 -0.013 RESID 158 (E): C 179.589 179.589 178.459 1.130 RESID 158 (E): CA 59.880 59.880 59.443 0.437 RESID 158 (E): CB 28.939 28.939 28.753 0.186 RESID 158 (E): H 8.414 8.414 7.653 0.761 RESID 159 (D): N 119.833 119.833 120.756 -0.923 RESID 159 (D): HA 4.145 4.145 4.129 0.016 RESID 159 (D): C 177.210 177.210 178.382 -1.172 RESID 159 (D): CA 57.273 57.273 57.133 0.140 RESID 159 (D): CB 40.562 40.562 39.656 0.906 RESID 159 (D): H 7.341 7.341 8.219 -0.878 RESID 160 (W): N 117.696 117.696 120.739 -3.043 RESID 160 (W): HA 4.227 4.227 4.283 -0.056 RESID 160 (W): C 178.283 178.283 178.764 -0.481 RESID 160 (W): CA 60.400 60.400 59.597 0.803 RESID 160 (W): CB 29.643 29.643 29.337 0.306 RESID 160 (W): H 7.892 7.892 7.581 0.311 RESID 161 (Q): N 118.386 118.386 118.975 -0.589 RESID 161 (Q): HA 3.841 3.841 3.919 -0.078 RESID 161 (Q): C 177.368 177.368 178.336 -0.968 RESID 161 (Q): CA 58.701 58.701 58.930 -0.229 RESID 161 (Q): CB 28.879 28.879 28.260 0.619 RESID 161 (Q): H 8.665 8.665 8.119 0.546 RESID 162 (R): N 120.270 120.270 120.397 -0.127 RESID 162 (R): HA 4.039 4.039 4.101 -0.062 RESID 162 (R): C 178.441 178.441 179.107 -0.666 RESID 162 (R): CA 59.688 59.688 58.337 1.351 RESID 162 (R): CB 28.707 28.707 29.534 -0.827 RESID 162 (R): H 7.530 7.530 7.831 -0.301 RESID 163 (I): N 119.856 119.856 120.470 -0.614 RESID 163 (I): HA 3.272 3.272 3.640 -0.368 RESID 163 (I): C 179.233 179.233 178.048 1.185 RESID 163 (I): CA 65.686 65.686 65.207 0.479 RESID 163 (I): CB 38.278 38.278 37.803 0.475 RESID 163 (I): H 7.971 7.971 7.985 -0.014 RESID 164 (Q): N 121.268 121.268 119.390 1.878 RESID 164 (Q): HA 4.266 4.266 3.891 0.375 RESID 164 (Q): C 178.794 178.794 178.158 0.636 RESID 164 (Q): CA 58.115 58.115 59.727 -1.612 RESID 164 (Q): CB 29.475 29.475 28.427 1.048 RESID 164 (Q): H 8.601 8.601 8.800 -0.199 RESID 165 (D): N 122.162 122.162 119.182 2.980 RESID 165 (D): HA 4.428 4.428 4.280 0.148 RESID 165 (D): C 179.896 179.896 178.211 1.685 RESID 165 (D): CA 57.546 57.546 57.342 0.204 RESID 165 (D): CB 39.524 39.524 40.532 -1.008 RESID 165 (D): H 8.711 8.711 8.549 0.162 RESID 166 (E): N 121.227 121.227 119.996 1.231 RESID 166 (E): HA 3.956 3.956 4.078 -0.122 RESID 166 (E): C 180.125 180.125 178.522 1.603 RESID 166 (E): CA 59.288 59.288 59.160 0.128 RESID 166 (E): CB 29.458 29.458 29.562 -0.104 RESID 166 (E): H 8.566 8.566 7.649 0.917 RESID 167 (A): N 123.246 123.246 122.821 0.425 RESID 167 (A): HA 4.255 4.255 3.816 0.439 RESID 167 (A): C 180.675 180.675 179.184 1.491 RESID 167 (A): CA 55.207 55.207 55.438 -0.231 RESID 167 (A): CB 18.141 18.141 18.166 -0.025 RESID 167 (A): H 7.929 7.929 8.506 -0.577 RESID 168 (D): N 120.476 120.476 118.957 1.519 RESID 168 (D): HA 4.441 4.441 4.191 0.250 RESID 168 (D): C 178.499 178.499 177.972 0.527 RESID 168 (D): CA 57.433 57.433 57.691 -0.258 RESID 168 (D): CB 40.758 40.758 40.769 -0.011 RESID 168 (D): H 8.670 8.670 8.516 0.154 RESID 169 (E): N 120.325 120.325 120.014 0.311 RESID 169 (E): HA 4.041 4.041 3.949 0.092 RESID 169 (E): C 178.994 178.994 178.863 0.131 RESID 169 (E): CA 59.375 59.375 59.282 0.093 RESID 169 (E): CB 28.864 28.864 29.534 -0.669 RESID 169 (E): H 8.079 8.079 7.899 0.180 RESID 170 (L): N 120.582 120.582 119.284 1.298 RESID 170 (L): HA 4.131 4.131 3.890 0.241 RESID 170 (L): C 179.013 179.013 178.559 0.454 RESID 170 (L): CA 58.045 58.045 57.616 0.429 RESID 170 (L): CB 41.675 41.675 41.604 0.071 RESID 170 (L): H 7.615 7.615 8.283 -0.668 RESID 171 (T): N 118.834 118.834 116.197 2.637 RESID 171 (T): HA 4.036 4.036 3.747 0.289 RESID 171 (T): C 175.899 175.899 176.575 -0.676 RESID 171 (T): CA 68.163 68.163 67.127 1.036 RESID 171 (T): CB 68.338 68.338 68.569 -0.231 RESID 171 (T): H 8.815 8.815 8.088 0.727 RESID 172 (R): N 118.894 118.894 121.017 -2.123 RESID 172 (R): HA 3.885 3.885 3.878 0.007 RESID 172 (R): C 179.660 179.660 178.900 0.760 RESID 172 (R): CA 60.269 60.269 60.331 -0.062 RESID 172 (R): CB 29.990 29.990 30.042 -0.052 RESID 172 (R): H 8.249 8.249 8.579 -0.330 RESID 173 (R): N 120.681 120.681 118.806 1.875 RESID 173 (R): HA 4.030 4.030 4.205 -0.175 RESID 173 (R): C 179.645 179.645 178.936 0.709 RESID 173 (R): CA 59.615 59.615 59.102 0.513 RESID 173 (R): CB 30.566 30.566 29.741 0.825 RESID 173 (R): H 7.961 7.961 7.932 0.029 RESID 174 (F): N 118.546 118.546 119.860 -1.314 RESID 174 (F): HA 4.292 4.292 4.362 -0.070 RESID 174 (F): C 178.154 178.154 177.954 0.200 RESID 174 (F): CA 63.590 63.590 58.991 4.599 RESID 174 (F): CB 40.383 40.383 38.000 2.383 RESID 174 (F): H 8.548 8.548 8.070 0.478 RESID 175 (V): N 118.935 118.935 120.379 -1.444 RESID 175 (V): HA 3.373 3.373 3.579 -0.206 RESID 175 (V): C 177.099 177.099 177.968 -0.869 RESID 175 (V): CA 67.334 67.334 66.630 0.704 RESID 175 (V): CB 31.745 31.745 31.029 0.716 RESID 175 (V): H 8.770 8.770 8.582 0.188 RESID 176 (A): N 120.243 120.243 121.958 -1.715 RESID 176 (A): HA 4.162 4.162 4.121 0.041 RESID 176 (A): C 181.643 181.643 179.041 2.602 RESID 176 (A): CA 55.105 55.105 54.966 0.139 RESID 176 (A): CB 17.765 17.765 18.738 -0.973 RESID 176 (A): H 7.967 7.967 8.085 -0.118 RESID 177 (L): N 121.411 121.411 115.742 5.669 RESID 177 (L): HA 3.938 3.938 4.351 -0.413 RESID 177 (L): C 178.694 178.694 178.126 0.568 RESID 177 (L): CA 58.611 58.611 57.032 1.579 RESID 177 (L): CB 41.513 41.513 42.283 -0.770 RESID 177 (L): H 7.634 7.634 7.882 -0.248 RESID 178 (M): N 118.652 118.652 119.905 -1.253 RESID 178 (M): HA 3.564 3.564 3.940 -0.376 RESID 178 (M): C 181.569 181.569 178.710 2.859 RESID 178 (M): CA 59.718 59.718 59.264 0.454 RESID 178 (M): CB 33.450 33.450 32.313 1.137 RESID 178 (M): H 7.940 7.940 8.101 -0.161 RESID 179 (D): N 121.310 121.310 120.417 0.893 RESID 179 (D): HA 4.371 4.371 4.405 -0.034 RESID 179 (D): C 177.730 177.730 176.885 0.845 RESID 179 (D): CA 56.932 56.932 56.357 0.575 RESID 179 (D): CB 39.826 39.826 40.549 -0.723 RESID 179 (D): H 9.022 9.022 8.334 0.688 RESID 180 (A): N 120.199 120.199 119.714 0.485 RESID 180 (A): HA 4.357 4.357 4.355 0.002 RESID 180 (A): C 177.935 177.935 178.037 -0.102 RESID 180 (A): CA 52.276 52.276 51.731 0.545 RESID 180 (A): CB 19.028 19.028 18.352 0.676 RESID 180 (A): H 7.667 7.667 7.886 -0.219 RESID 181 (G): N 107.115 107.115 107.474 -0.359 RESID 181 (G): C 175.650 175.650 174.698 0.952 RESID 181 (G): CA 45.480 45.480 45.723 -0.243 RESID 181 (G): H 7.916 7.916 7.763 0.153 RESID 182 (E): N 120.055 120.055 121.444 -1.389 RESID 182 (E): HA 4.701 4.701 4.634 0.067 RESID 182 (E): CA 54.158 54.158 53.760 0.398 RESID 182 (E): CB 28.461 28.461 31.070 -2.609 RESID 182 (E): H 7.887 7.887 7.710 0.177 RESID 183 (P): HA 4.729 4.729 4.547 0.182 RESID 183 (P): C 177.156 177.156 176.775 0.381 RESID 183 (P): CA 62.595 62.595 62.423 0.172 RESID 183 (P): CB 33.002 33.002 32.302 0.700 RESID 184 (A): N 124.966 124.966 121.855 3.111 RESID 184 (A): HA 3.372 3.372 3.774 -0.402 RESID 184 (A): C 173.383 173.383 177.213 -3.830 RESID 184 (A): CA 54.234 54.234 54.178 0.056 RESID 184 (A): CB 19.100 19.100 18.236 0.864 RESID 184 (A): H 9.082 9.082 8.768 0.314 RESID 185 (D): N 107.028 107.028 111.542 -4.514 RESID 185 (D): HA 4.474 4.474 4.543 -0.069 RESID 185 (D): C 176.790 176.790 175.944 0.846 RESID 185 (D): CA 50.914 50.914 52.672 -1.758 RESID 185 (D): CB 39.354 39.354 40.345 -0.991 RESID 185 (D): H 7.364 7.364 8.476 -1.112 RESID 186 (S): N 113.421 113.421 115.202 -1.781 RESID 186 (S): HA 4.328 4.328 4.450 -0.122 RESID 186 (S): C 174.699 174.699 175.774 -1.075 RESID 186 (S): CA 57.769 57.769 57.108 0.661 RESID 186 (S): CB 65.781 65.781 65.162 0.619 RESID 186 (S): H 7.676 7.676 7.483 0.193 RESID 187 (E): N 121.832 121.832 122.541 -0.709 RESID 187 (E): HA 3.698 3.698 3.958 -0.260 RESID 187 (E): C 178.242 178.242 178.954 -0.712 RESID 187 (E): CA 60.525 60.525 59.688 0.837 RESID 187 (E): CB 29.271 29.271 28.711 0.560 RESID 187 (E): H 9.064 9.064 8.870 0.194 RESID 188 (G): N 103.385 103.385 106.849 -3.464 RESID 188 (G): C 176.865 176.865 175.877 0.988 RESID 188 (G): CA 47.142 47.142 46.617 0.525 RESID 188 (G): H 8.688 8.688 8.567 0.121 RESID 189 (A): N 125.710 125.710 125.100 0.610 RESID 189 (A): HA 4.040 4.040 4.192 -0.152 RESID 189 (A): C 179.646 179.646 179.245 0.401 RESID 189 (A): CA 55.511 55.511 54.497 1.014 RESID 189 (A): CB 18.211 18.211 18.702 -0.491 RESID 189 (A): H 7.716 7.716 7.211 0.505 RESID 190 (M): N 117.503 117.503 118.132 -0.629 RESID 190 (M): HA 4.060 4.060 4.038 0.022 RESID 190 (M): C 178.705 178.705 177.731 0.974 RESID 190 (M): CA 60.473 60.473 58.715 1.758 RESID 190 (M): CB 33.599 33.599 32.740 0.859 RESID 190 (M): H 8.569 8.569 8.594 -0.025 RESID 191 (D): N 119.826 119.826 118.677 1.149 RESID 191 (D): HA 4.276 4.276 4.682 -0.406 RESID 191 (D): C 178.528 178.528 178.022 0.506 RESID 191 (D): CA 57.152 57.152 56.671 0.481 RESID 191 (D): CB 39.009 39.009 40.194 -1.185 RESID 191 (D): H 8.820 8.820 8.267 0.553 RESID 192 (A): N 123.880 123.880 123.568 0.312 RESID 192 (A): HA 3.905 3.905 4.431 -0.526 RESID 192 (A): C 179.032 179.032 179.839 -0.807 RESID 192 (A): CA 55.448 55.448 55.044 0.404 RESID 192 (A): CB 15.703 15.703 18.052 -2.349 RESID 192 (A): H 7.544 7.544 7.345 0.199 RESID 193 (A): N 120.855 120.855 120.627 0.228 RESID 193 (A): HA 4.358 4.358 3.965 0.393 RESID 193 (A): C 179.427 179.427 179.603 -0.176 RESID 193 (A): CA 55.521 55.521 55.037 0.484 RESID 193 (A): CB 18.361 18.361 18.018 0.343 RESID 193 (A): H 8.435 8.435 7.682 0.753 RESID 194 (E): N 122.123 122.123 118.909 3.214 RESID 194 (E): HA 4.375 4.375 4.024 0.351 RESID 194 (E): C 178.565 178.565 179.017 -0.452 RESID 194 (E): CA 58.780 58.780 59.932 -1.152 RESID 194 (E): CB 27.301 27.301 29.561 -2.260 RESID 194 (E): H 8.778 8.778 7.758 1.020 RESID 195 (D): N 121.253 121.253 118.319 2.934 RESID 195 (D): HA 4.408 4.408 4.357 0.051 RESID 195 (D): C 179.882 179.882 178.436 1.446 RESID 195 (D): CA 57.421 57.421 57.292 0.129 RESID 195 (D): CB 39.518 39.518 40.283 -0.765 RESID 195 (D): H 8.213 8.213 8.062 0.151 RESID 196 (H): N 124.862 124.862 121.718 3.144 RESID 196 (H): HA 4.172 4.172 4.331 -0.159 RESID 196 (H): C 177.779 177.779 177.506 0.273 RESID 196 (H): CA 61.442 61.442 59.772 1.670 RESID 196 (H): CB 31.474 31.474 30.495 0.979 RESID 196 (H): H 8.857 8.857 8.021 0.836 RESID 197 (R): N 123.019 123.019 118.966 4.053 RESID 197 (R): HA 3.001 3.001 4.311 -1.310 RESID 197 (R): C 178.632 178.632 178.700 -0.068 RESID 197 (R): CA 60.121 60.121 59.263 0.858 RESID 197 (R): CB 30.529 30.529 29.715 0.814 RESID 197 (R): H 8.371 8.371 8.339 0.032 RESID 198 (Q): N 114.857 114.857 120.544 -5.687 RESID 198 (Q): HA 3.780 3.780 4.042 -0.262 RESID 198 (Q): C 179.002 179.002 178.642 0.360 RESID 198 (Q): CA 58.513 58.513 58.670 -0.157 RESID 198 (Q): CB 27.753 27.753 28.091 -0.338 RESID 198 (Q): H 8.283 8.283 7.993 0.290 RESID 199 (G): N 109.227 109.227 107.473 1.754 RESID 199 (G): C 175.335 175.335 175.699 -0.364 RESID 199 (G): CA 46.966 46.966 46.218 0.748 RESID 199 (G): H 8.177 8.177 7.740 0.437 RESID 200 (I): N 123.036 123.036 122.625 0.411 RESID 200 (I): HA 3.493 3.493 3.741 -0.248 RESID 200 (I): C 178.329 178.329 176.890 1.439 RESID 200 (I): CA 64.940 64.940 63.652 1.288 RESID 200 (I): CB 36.330 36.330 37.973 -1.643 RESID 200 (I): H 7.474 7.474 7.380 0.094 RESID 201 (A): N 121.122 121.122 121.658 -0.536 RESID 201 (A): HA 4.501 4.501 4.132 0.369 RESID 201 (A): C 179.480 179.480 178.004 1.476 RESID 201 (A): CA 53.082 53.082 54.603 -1.521 RESID 201 (A): CB 18.054 18.054 18.695 -0.641 RESID 201 (A): H 7.739 7.739 7.710 0.029 RESID 202 (R): N 115.981 115.981 115.787 0.194 RESID 202 (R): HA 3.853 3.853 4.104 -0.251 RESID 202 (R): C 177.874 177.874 178.112 -0.238 RESID 202 (R): CA 58.391 58.391 58.442 -0.051 RESID 202 (R): CB 31.163 31.163 30.176 0.987 RESID 202 (R): H 7.968 7.968 7.524 0.444 RESID 203 (N): N 111.860 111.860 115.022 -3.162 RESID 203 (N): HA 4.362 4.362 4.530 -0.168 RESID 203 (N): C 175.317 175.317 175.198 0.119 RESID 203 (N): CA 53.644 53.644 54.964 -1.320 RESID 203 (N): CB 40.307 40.307 39.242 1.065 RESID 203 (N): H 7.591 7.591 7.901 -0.310 RESID 204 (H): N 118.469 118.469 114.668 3.801 RESID 204 (H): HA 4.670 4.670 4.716 -0.046 RESID 204 (H): C 172.483 172.483 173.753 -1.270 RESID 204 (H): CA 59.079 59.079 57.359 1.720 RESID 204 (H): CB 33.877 33.877 33.191 0.687 RESID 204 (H): H 8.389 8.389 7.783 0.606 RESID 205 (Y): N 111.831 111.831 112.652 -0.821 RESID 205 (Y): HA 4.363 4.363 4.721 -0.358 RESID 205 (Y): C 173.387 173.387 173.687 -0.300 RESID 205 (Y): CA 56.400 56.400 56.056 0.344 RESID 205 (Y): CB 39.523 39.523 40.327 -0.804 RESID 205 (Y): H 7.240 7.240 7.182 0.058 RESID 206 (D): N 117.047 117.047 122.052 -5.005 RESID 206 (D): HA 4.033 4.033 4.466 -0.433 RESID 206 (D): C 175.864 175.864 175.308 0.556 RESID 206 (D): CA 56.391 56.391 55.731 0.660 RESID 206 (D): CB 40.166 40.166 40.934 -0.768 RESID 206 (D): H 8.304 8.304 8.735 -0.431 RESID 207 (C): N 125.983 125.983 125.598 0.385 RESID 207 (C): HA 4.694 4.694 4.708 -0.014 RESID 207 (C): C 172.708 172.708 174.891 -2.183 RESID 207 (C): CA 57.910 57.910 57.702 0.208 RESID 207 (C): CB 26.861 26.861 28.492 -1.631 RESID 207 (C): H 7.581 7.581 8.562 -0.981 RESID 208 (G): N 113.288 113.288 112.407 0.881 RESID 208 (G): C 173.509 173.509 173.864 -0.355 RESID 208 (G): CA 44.579 44.579 45.379 -0.800 RESID 208 (G): H 8.359 8.359 8.425 -0.066 RESID 209 (Y): N 116.731 116.731 118.225 -1.494 RESID 209 (Y): HA 3.965 3.965 4.534 -0.569 RESID 209 (Y): C 177.981 177.981 176.683 1.298 RESID 209 (Y): CA 64.964 64.964 56.630 8.334 RESID 209 (Y): CB 38.046 38.046 37.872 0.174 RESID 209 (Y): H 8.283 8.283 7.899 0.384 RESID 210 (E): N 119.927 119.927 120.812 -0.885 RESID 210 (E): HA 4.089 4.089 3.948 0.141 RESID 210 (E): C 178.511 178.511 178.497 0.014 RESID 210 (E): CA 60.166 60.166 59.339 0.827 RESID 210 (E): CB 28.747 28.747 29.443 -0.696 RESID 210 (E): H 8.870 8.870 8.101 0.769 RESID 211 (M): N 120.242 120.242 117.003 3.239 RESID 211 (M): HA 3.914 3.914 4.295 -0.381 RESID 211 (M): CA 57.257 57.257 58.373 -1.117 RESID 211 (M): CB 31.938 31.938 31.370 0.568 RESID 211 (M): H 8.047 8.047 8.344 -0.297 RESID 212 (H): N 120.018 120.018 118.939 1.079 RESID 212 (H): HA 3.977 3.977 4.046 -0.069 RESID 212 (H): C 178.034 178.034 177.594 0.440 RESID 212 (H): CA 59.099 59.099 59.026 0.073 RESID 212 (H): CB 33.381 33.381 29.730 3.651 RESID 212 (H): H 8.647 8.647 8.481 0.166 RESID 213 (T): N 107.780 107.780 112.867 -5.087 RESID 213 (T): HA 3.775 3.775 4.061 -0.286 RESID 213 (T): C 176.569 176.569 176.498 0.071 RESID 213 (T): CA 65.841 65.841 65.889 -0.048 RESID 213 (T): CB 68.584 68.584 68.322 0.262 RESID 213 (T): H 8.140 8.140 7.882 0.258 RESID 214 (C): N 120.727 120.727 119.696 1.031 RESID 214 (C): HA 4.039 4.039 4.405 -0.366 RESID 214 (C): CA 63.078 63.078 61.251 1.827 RESID 214 (C): H 7.337 7.337 7.688 -0.351 RESID 215 (L): N 121.760 121.760 123.241 -1.481 RESID 215 (L): HA 3.406 3.406 3.939 -0.533 RESID 215 (L): C 176.549 176.549 178.899 -2.350 RESID 215 (L): CA 57.581 57.581 57.106 0.475 RESID 215 (L): CB 40.459 40.459 41.322 -0.862 RESID 215 (L): H 7.696 7.696 8.695 -0.999 RESID 216 (G): N 101.717 101.717 106.071 -4.354 RESID 216 (G): C 174.717 174.717 176.263 -1.546 RESID 216 (G): CA 47.445 47.445 47.229 0.216 RESID 216 (G): H 7.849 7.849 8.273 -0.424 RESID 217 (E): N 115.126 115.126 121.875 -6.749 RESID 217 (E): HA 4.021 4.021 3.990 0.031 RESID 217 (E): C 179.892 179.892 179.285 0.607 RESID 217 (E): CA 58.378 58.378 59.259 -0.881 RESID 217 (E): CB 28.933 28.933 29.651 -0.718 RESID 217 (E): H 7.572 7.572 7.573 -0.001 RESID 218 (M): N 123.032 123.032 115.557 7.475 RESID 218 (M): HA 3.993 3.993 4.509 -0.516 RESID 218 (M): C 177.036 177.036 177.907 -0.871 RESID 218 (M): CA 58.596 58.596 57.633 0.963 RESID 218 (M): CB 32.582 32.582 32.199 0.383 RESID 218 (M): H 7.495 7.495 7.673 -0.178 RESID 219 (Y): N 115.483 115.483 121.613 -6.130 RESID 219 (Y): HA 4.174 4.174 4.092 0.082 RESID 219 (Y): C 176.350 176.350 177.125 -0.775 RESID 219 (Y): CA 56.530 56.530 61.875 -5.345 RESID 219 (Y): CB 35.854 35.854 38.989 -3.135 RESID 219 (Y): H 7.521 7.521 7.720 -0.199 RESID 220 (V): N 109.054 109.054 118.920 -9.866 RESID 220 (V): HA 4.022 4.022 4.118 -0.096 RESID 220 (V): C 176.266 176.266 177.277 -1.011 RESID 220 (V): CA 62.095 62.095 63.396 -1.301 RESID 220 (V): CB 32.980 32.980 32.287 0.693 RESID 220 (V): H 6.817 6.817 7.488 -0.671 RESID 221 (S): N 115.276 115.276 114.279 0.997 RESID 221 (S): HA 4.368 4.368 4.224 0.144 RESID 221 (S): C 174.071 174.071 174.971 -0.900 RESID 221 (S): CA 59.950 59.950 61.087 -1.137 RESID 221 (S): CB 63.608 63.608 63.354 0.254 RESID 221 (S): H 8.278 8.278 7.913 0.365 RESID 222 (D): N 122.686 122.686 122.107 0.579 RESID 222 (D): HA 4.962 4.962 4.873 0.089 RESID 222 (D): C 176.246 176.246 176.652 -0.406 RESID 222 (D): CA 52.489 52.489 53.193 -0.704 RESID 222 (D): CB 41.604 41.604 41.558 0.046 RESID 222 (D): H 8.238 8.238 7.736 0.502 RESID 223 (E): N 124.836 124.836 127.525 -2.689 RESID 223 (E): HA 4.306 4.306 3.956 0.350 RESID 223 (E): C 177.201 177.201 178.528 -1.327 RESID 223 (E): CA 58.566 58.566 59.998 -1.432 RESID 223 (E): CB 29.326 29.326 29.347 -0.021 RESID 223 (E): H 8.932 8.932 8.522 0.410 RESID 224 (R): N 117.537 117.537 120.163 -2.626 RESID 224 (R): HA 4.102 4.102 4.174 -0.072 RESID 224 (R): C 181.161 181.161 178.443 2.718 RESID 224 (R): CA 58.642 58.642 58.305 0.337 RESID 224 (R): CB 30.996 30.996 29.501 1.495 RESID 224 (R): H 8.429 8.429 8.196 0.233 RESID 225 (F): N 116.733 116.733 119.280 -2.547 RESID 225 (F): HA 4.149 4.149 4.448 -0.299 RESID 225 (F): C 177.880 177.880 177.708 0.172 RESID 225 (F): CA 60.916 60.916 61.817 -0.901 RESID 225 (F): CB 39.728 39.728 39.123 0.605 RESID 225 (F): H 7.830 7.830 9.027 -1.197 RESID 226 (T): N 116.162 116.162 116.536 -0.374 RESID 226 (T): HA 3.637 3.637 4.118 -0.481 RESID 226 (T): C 176.142 176.142 176.671 -0.529 RESID 226 (T): CA 67.025 67.025 67.495 -0.470 RESID 226 (T): CB 68.865 68.865 68.681 0.184 RESID 226 (T): H 8.182 8.182 8.371 -0.189 RESID 227 (R): N 115.469 115.469 120.984 -5.515 RESID 227 (R): HA 3.984 3.984 4.084 -0.100 RESID 227 (R): C 178.758 178.758 178.660 0.098 RESID 227 (R): CA 59.109 59.109 59.634 -0.525 RESID 227 (R): CB 30.331 30.331 30.188 0.143 RESID 227 (R): H 8.388 8.388 8.563 -0.175 RESID 228 (N): N 116.518 116.518 116.883 -0.365 RESID 228 (N): HA 4.637 4.637 4.587 0.050 RESID 228 (N): C 177.791 177.791 177.003 0.788 RESID 228 (N): CA 55.214 55.214 55.611 -0.397 RESID 228 (N): CB 38.118 38.118 38.644 -0.526 RESID 228 (N): H 6.883 6.883 7.616 -0.733 RESID 229 (I): N 122.529 122.529 120.103 2.426 RESID 229 (I): HA 3.824 3.824 3.870 -0.046 RESID 229 (I): C 178.564 178.564 177.669 0.895 RESID 229 (I): CA 65.206 65.206 64.920 0.286 RESID 229 (I): CB 39.514 39.514 38.427 1.087 RESID 229 (I): H 8.636 8.636 7.798 0.838 RESID 230 (D): N 118.458 118.458 120.015 -1.557 RESID 230 (D): HA 4.686 4.686 4.538 0.148 RESID 230 (D): C 177.491 177.491 178.194 -0.703 RESID 230 (D): CA 55.594 55.594 56.300 -0.706 RESID 230 (D): CB 38.864 38.864 39.791 -0.928 RESID 230 (D): H 8.866 8.866 8.827 0.039 RESID 231 (A): N 123.132 123.132 122.416 0.716 RESID 231 (A): HA 4.053 4.053 4.121 -0.068 RESID 231 (A): C 179.554 179.554 178.363 1.191 RESID 231 (A): CA 54.925 54.925 54.577 0.348 RESID 231 (A): CB 18.199 18.199 18.034 0.165 RESID 231 (A): H 7.074 7.074 7.730 -0.656 RESID 232 (A): N 116.232 116.232 119.006 -2.774 RESID 232 (A): HA 4.203 4.203 4.298 -0.095 RESID 232 (A): C 178.208 178.208 177.159 1.049 RESID 232 (A): CA 53.686 53.686 52.654 1.032 RESID 232 (A): CB 19.446 19.446 20.090 -0.644 RESID 232 (A): H 7.505 7.505 7.688 -0.183 RESID 233 (K): N 116.503 116.503 118.389 -1.886 RESID 233 (K): HA 4.464 4.464 4.698 -0.234 RESID 233 (K): CA 54.363 54.363 53.272 1.091 RESID 233 (K): CB 34.836 34.836 33.246 1.590 RESID 233 (K): H 6.678 6.678 7.839 -1.161 RESID 234 (P): HA 4.277 4.277 4.231 0.046 RESID 234 (P): C 177.398 177.398 177.451 -0.053 RESID 234 (P): CA 64.067 64.067 64.616 -0.549 RESID 234 (P): CB 31.749 31.749 31.178 0.571 RESID 235 (G): N 112.543 112.543 111.868 0.675 RESID 235 (G): C 174.848 174.848 175.874 -1.026 RESID 235 (G): CA 45.098 45.098 45.151 -0.053 RESID 235 (G): H 8.705 8.705 8.531 0.174 RESID 236 (L): N 126.659 126.659 123.681 2.978 RESID 236 (L): HA 4.270 4.270 4.278 -0.008 RESID 236 (L): C 177.242 177.242 178.131 -0.889 RESID 236 (L): CA 57.890 57.890 57.407 0.483 RESID 236 (L): CB 41.658 41.658 41.653 0.005 RESID 236 (L): H 7.919 7.919 8.464 -0.545 RESID 237 (A): N 126.005 126.005 121.678 4.327 RESID 237 (A): HA 3.745 3.745 3.939 -0.194 RESID 237 (A): C 179.077 179.077 179.044 0.033 RESID 237 (A): CA 56.464 56.464 55.308 1.156 RESID 237 (A): CB 17.932 17.932 17.948 -0.016 RESID 237 (A): H 10.901 10.901 8.954 1.947 RESID 238 (A): N 118.189 118.189 121.104 -2.915 RESID 238 (A): HA 3.764 3.764 3.956 -0.192 RESID 238 (A): C 178.967 178.967 178.642 0.325 RESID 238 (A): CA 54.549 54.549 54.492 0.056 RESID 238 (A): CB 17.675 17.675 18.531 -0.856 RESID 238 (A): H 8.168 8.168 7.710 0.458 RESID 239 (Y): N 121.259 121.259 120.409 0.850 RESID 239 (Y): HA 4.073 4.073 4.059 0.014 RESID 239 (Y): C 177.802 177.802 177.464 0.338 RESID 239 (Y): CA 62.144 62.144 61.315 0.829 RESID 239 (Y): CB 39.874 39.874 38.367 1.507 RESID 239 (Y): H 7.940 7.940 7.562 0.378 RESID 240 (M): N 116.383 116.383 118.606 -2.223 RESID 240 (M): HA 3.300 3.300 3.895 -0.595 RESID 240 (M): C 177.926 177.926 178.133 -0.207 RESID 240 (M): CA 60.325 60.325 59.559 0.766 RESID 240 (M): CB 33.236 33.236 31.968 1.268 RESID 240 (M): H 9.169 9.169 8.751 0.418 RESID 241 (R): N 118.201 118.201 120.111 -1.910 RESID 241 (R): HA 3.397 3.397 3.754 -0.357 RESID 241 (R): C 178.188 178.188 178.330 -0.142 RESID 241 (R): CA 60.728 60.728 59.271 1.457 RESID 241 (R): CB 28.104 28.104 29.443 -1.339 RESID 241 (R): H 8.479 8.479 7.468 1.011 RESID 242 (D): N 119.314 119.314 118.560 0.754 RESID 242 (D): HA 4.165 4.165 4.341 -0.176 RESID 242 (D): C 178.707 178.707 177.965 0.742 RESID 242 (D): CA 57.489 57.489 56.968 0.521 RESID 242 (D): CB 39.827 39.827 40.615 -0.788 RESID 242 (D): H 8.016 8.016 8.028 -0.012 RESID 243 (A): N 127.195 127.195 122.714 4.481 RESID 243 (A): HA 4.399 4.399 4.069 0.330 RESID 243 (A): C 179.891 179.891 179.750 0.141 RESID 243 (A): CA 54.946 54.946 54.437 0.509 RESID 243 (A): CB 19.100 19.100 18.086 1.014 RESID 243 (A): H 8.620 8.620 8.102 0.518 RESID 244 (I): N 120.697 120.697 119.410 1.287 RESID 244 (I): HA 3.540 3.540 3.339 0.201 RESID 244 (I): C 179.591 179.591 177.307 2.284 RESID 244 (I): CA 65.737 65.737 63.747 1.990 RESID 244 (I): CB 37.579 37.579 37.810 -0.231 RESID 244 (I): H 8.871 8.871 7.930 0.941 RESID 245 (L): N 121.753 121.753 120.578 1.175 RESID 245 (L): HA 3.987 3.987 3.732 0.255 RESID 245 (L): C 179.065 179.065 179.031 0.034 RESID 245 (L): CA 58.462 58.462 58.291 0.171 RESID 245 (L): CB 41.173 41.173 41.444 -0.271 RESID 245 (L): H 8.311 8.311 7.883 0.428 RESID 246 (A): N 121.174 121.174 119.730 1.444 RESID 246 (A): HA 4.081 4.081 3.911 0.170 RESID 246 (A): C 180.864 180.864 179.735 1.129 RESID 246 (A): CA 55.306 55.306 54.929 0.377 RESID 246 (A): CB 16.939 16.939 18.262 -1.323 RESID 246 (A): H 8.100 8.100 8.218 -0.118 RESID 247 (N): N 117.391 117.391 118.154 -0.763 RESID 247 (N): HA 4.582 4.582 4.330 0.252 RESID 247 (N): C 177.205 177.205 177.018 0.187 RESID 247 (N): CA 56.362 56.362 55.683 0.679 RESID 247 (N): CB 40.264 40.264 38.259 2.005 RESID 247 (N): H 8.948 8.948 7.706 1.242 RESID 248 (A): N 124.544 124.544 120.667 3.877 RESID 248 (A): HA 3.917 3.917 3.932 -0.015 RESID 248 (A): C 180.931 180.931 179.055 1.876 RESID 248 (A): CA 55.851 55.851 54.407 1.444 RESID 248 (A): CB 17.991 17.991 18.620 -0.629 RESID 248 (A): H 8.432 8.432 8.005 0.427 RESID 249 (V): N 120.469 120.469 117.622 2.847 RESID 249 (V): HA 3.575 3.575 3.678 -0.103 RESID 249 (V): C 179.608 179.608 178.601 1.007 RESID 249 (V): CA 66.636 66.636 66.362 0.274 RESID 249 (V): CB 31.449 31.449 31.741 -0.292 RESID 249 (V): H 8.214 8.214 7.384 0.830 RESID 250 (R): N 116.667 116.667 117.193 -0.526 RESID 250 (R): HA 4.269 4.269 4.212 0.057 RESID 250 (R): C 176.251 176.251 177.312 -1.061 RESID 250 (R): CA 57.938 57.938 56.974 0.964 RESID 250 (R): CB 28.897 28.897 29.991 -1.094 RESID 250 (R): H 7.583 7.583 7.594 -0.011 RESID 251 (H): N 115.928 115.928 114.720 1.208 RESID 251 (H): HA 4.472 4.472 4.575 -0.103 RESID 251 (H): C 173.245 173.245 173.956 -0.711 RESID 251 (H): CA 56.667 56.667 55.594 1.073 RESID 251 (H): CB 28.543 28.543 29.071 -0.528 RESID 251 (H): H 7.163 7.163 7.734 -0.571 RESID 252 (T): N 118.280 118.280 115.115 3.165 RESID 252 (T): HA 4.517 4.517 4.458 0.059 RESID 252 (T): CA 60.673 60.673 58.720 1.953 RESID 252 (T): CB 70.034 70.034 69.977 0.057 RESID 252 (T): H 7.449 7.449 7.100 0.349 N HA C CA CB H RESID 113 (N): -2.645 -0.098 0.400 0.243 -0.714 0.096 RESID 114 (L): -2.506 0.271 0.592 -0.811 1.050 -0.218 RESID 115 (T): -2.998 -0.066 ----- 2.156 -2.419 0.816 RESID 116 (P): ----- -0.188 0.782 0.556 -0.153 ----- RESID 117 (E): -0.665 0.089 0.666 1.352 -0.549 0.893 RESID 118 (E): 0.840 -0.206 -0.309 0.815 2.318 0.032 RESID 119 (K): -3.185 -0.329 -1.035 0.577 0.120 0.398 RESID 120 (F): 0.903 0.358 ----- -0.491 0.429 -0.542 RESID 121 (E): 1.582 -0.377 -0.462 0.494 0.431 -0.263 RESID 122 (V): -2.353 -0.003 0.739 0.562 1.197 0.103 RESID 123 (F): -0.941 0.502 1.508 -1.855 -0.253 0.418 RESID 124 (G): 5.281 ----- 0.632 0.731 ----- 0.283 RESID 125 (D): 6.129 0.358 1.684 1.574 -0.718 0.585 RESID 126 (F): 1.675 -0.347 0.545 2.431 -0.658 0.022 RESID 127 (D): -1.808 0.104 ----- -0.880 -2.222 -0.324 RESID 128 (P): ----- -0.070 1.071 -0.893 0.240 ----- RESID 129 (D): -2.521 -0.062 -0.671 -0.602 -0.244 -0.330 RESID 130 (Q): -1.766 -0.207 -2.654 -1.437 -0.945 -1.880 RESID 131 (Y): -3.194 0.313 -2.638 -0.662 2.322 -0.914 RESID 132 (E): -2.371 0.030 -0.298 -0.137 0.591 -1.635 RESID 133 (E): 1.646 -0.007 -0.812 0.263 -0.724 0.908 RESID 134 (E): 2.023 -0.152 -0.932 0.044 -1.271 0.503 RESID 135 (V): 0.633 -0.621 -0.012 0.131 1.008 -0.208 RESID 136 (R): -3.547 -1.012 1.073 -0.394 -0.095 -0.106 RESID 137 (E): 2.835 -0.401 -0.130 0.863 -0.120 0.833 RESID 138 (R): -3.018 -0.183 1.260 0.117 -0.117 0.451 RESID 139 (W): -1.363 0.166 -0.419 -1.871 -2.173 -0.135 RESID 140 (G): 2.514 ----- -0.696 -0.128 ----- -0.430 RESID 141 (N): 2.972 0.244 1.729 -0.833 -1.903 -0.024 RESID 142 (T): -4.656 0.180 0.802 0.009 2.489 0.101 RESID 143 (D): -5.179 0.291 0.808 -0.817 -0.176 0.133 RESID 144 (A): 1.003 0.695 1.131 0.008 0.007 0.667 RESID 145 (Y): -1.875 0.109 -0.114 3.177 2.080 0.778 RESID 146 (R): 1.272 0.317 0.644 0.568 0.372 0.027 RESID 147 (Q): 1.015 -0.213 0.335 0.721 0.898 0.938 RESID 148 (S): -1.087 0.779 1.929 -0.296 0.555 0.620 RESID 149 (K): 4.967 0.007 0.047 -0.325 -0.421 0.826 RESID 150 (E): -2.275 0.050 1.054 -0.269 0.142 -0.576 RESID 151 (K): 2.190 -0.424 0.178 1.226 -0.204 0.215 RESID 152 (T): -8.860 1.148 ----- -0.222 1.743 0.145 RESID 153 (A): -0.879 0.189 -0.388 -0.055 0.330 -0.254 RESID 154 (S): -1.723 -0.049 1.184 0.531 ----- -0.283 RESID 155 (Y): -0.289 0.709 1.998 -4.049 -1.309 -0.561 RESID 156 (T): -0.570 0.062 0.285 1.017 1.442 1.035 RESID 157 (K): 0.417 -0.289 -1.339 2.012 -0.333 0.418 RESID 158 (E): -2.384 -0.013 1.130 0.437 0.186 0.761 RESID 159 (D): -0.923 0.016 -1.172 0.140 0.906 -0.878 RESID 160 (W): -3.043 -0.056 -0.481 0.803 0.306 0.311 RESID 161 (Q): -0.589 -0.078 -0.968 -0.229 0.619 0.546 RESID 162 (R): -0.127 -0.062 -0.666 1.351 -0.827 -0.301 RESID 163 (I): -0.614 -0.368 1.185 0.479 0.475 -0.014 RESID 164 (Q): 1.878 0.375 0.636 -1.612 1.048 -0.199 RESID 165 (D): 2.980 0.148 1.685 0.204 -1.008 0.162 RESID 166 (E): 1.231 -0.122 1.603 0.128 -0.104 0.917 RESID 167 (A): 0.425 0.439 1.491 -0.231 -0.025 -0.577 RESID 168 (D): 1.519 0.250 0.527 -0.258 -0.011 0.154 RESID 169 (E): 0.311 0.092 0.131 0.093 -0.669 0.180 RESID 170 (L): 1.298 0.241 0.454 0.429 0.071 -0.668 RESID 171 (T): 2.637 0.289 -0.676 1.036 -0.231 0.727 RESID 172 (R): -2.123 0.007 0.760 -0.062 -0.052 -0.330 RESID 173 (R): 1.875 -0.175 0.709 0.513 0.825 0.029 RESID 174 (F): -1.314 -0.070 0.200 4.599 2.383 0.478 RESID 175 (V): -1.444 -0.206 -0.869 0.704 0.716 0.188 RESID 176 (A): -1.715 0.041 2.602 0.139 -0.973 -0.118 RESID 177 (L): 5.669 -0.413 0.568 1.579 -0.770 -0.248 RESID 178 (M): -1.253 -0.376 2.859 0.454 1.137 -0.161 RESID 179 (D): 0.893 -0.034 0.845 0.575 -0.723 0.688 RESID 180 (A): 0.485 0.002 -0.102 0.545 0.676 -0.219 RESID 181 (G): -0.359 ----- 0.952 -0.243 ----- 0.153 RESID 182 (E): -1.389 0.067 ----- 0.398 -2.609 0.177 RESID 183 (P): ----- 0.182 0.381 0.172 0.700 ----- RESID 184 (A): 3.111 -0.402 -3.830 0.056 0.864 0.314 RESID 185 (D): -4.514 -0.069 0.846 -1.758 -0.991 -1.112 RESID 186 (S): -1.781 -0.122 -1.075 0.661 0.619 0.193 RESID 187 (E): -0.709 -0.260 -0.712 0.837 0.560 0.194 RESID 188 (G): -3.464 ----- 0.988 0.525 ----- 0.121 RESID 189 (A): 0.610 -0.152 0.401 1.014 -0.491 0.505 RESID 190 (M): -0.629 0.022 0.974 1.758 0.859 -0.025 RESID 191 (D): 1.149 -0.406 0.506 0.481 -1.185 0.553 RESID 192 (A): 0.312 -0.526 -0.807 0.404 -2.349 0.199 RESID 193 (A): 0.228 0.393 -0.176 0.484 0.343 0.753 RESID 194 (E): 3.214 0.351 -0.452 -1.152 -2.260 1.020 RESID 195 (D): 2.934 0.051 1.446 0.129 -0.765 0.151 RESID 196 (H): 3.144 -0.159 0.273 1.670 0.979 0.836 RESID 197 (R): 4.053 -1.310 -0.068 0.858 0.814 0.032 RESID 198 (Q): -5.687 -0.262 0.360 -0.157 -0.338 0.290 RESID 199 (G): 1.754 ----- -0.364 0.748 ----- 0.437 RESID 200 (I): 0.411 -0.248 1.439 1.288 -1.643 0.094 RESID 201 (A): -0.536 0.369 1.476 -1.521 -0.641 0.029 RESID 202 (R): 0.194 -0.251 -0.238 -0.051 0.987 0.444 RESID 203 (N): -3.162 -0.168 0.119 -1.320 1.065 -0.310 RESID 204 (H): 3.801 -0.046 -1.270 1.720 0.687 0.606 RESID 205 (Y): -0.821 -0.358 -0.300 0.344 -0.804 0.058 RESID 206 (D): -5.005 -0.433 0.556 0.660 -0.768 -0.431 RESID 207 (C): 0.385 -0.014 -2.183 0.208 -1.631 -0.981 RESID 208 (G): 0.881 ----- -0.355 -0.800 ----- -0.066 RESID 209 (Y): -1.494 -0.569 1.298 8.334 0.174 0.384 RESID 210 (E): -0.885 0.141 0.014 0.827 -0.696 0.769 RESID 211 (M): 3.239 -0.381 ----- -1.117 0.568 -0.297 RESID 212 (H): 1.079 -0.069 0.440 0.073 3.651 0.166 RESID 213 (T): -5.087 -0.286 0.071 -0.048 0.262 0.258 RESID 214 (C): 1.031 -0.366 ----- 1.827 ----- -0.351 RESID 215 (L): -1.481 -0.533 -2.350 0.475 -0.862 -0.999 RESID 216 (G): -4.354 ----- -1.546 0.216 ----- -0.424 RESID 217 (E): -6.749 0.031 0.607 -0.881 -0.718 -0.001 RESID 218 (M): 7.475 -0.516 -0.871 0.963 0.383 -0.178 RESID 219 (Y): -6.130 0.082 -0.775 -5.345 -3.135 -0.199 RESID 220 (V): -9.866 -0.096 -1.011 -1.301 0.693 -0.671 RESID 221 (S): 0.997 0.144 -0.900 -1.137 0.254 0.365 RESID 222 (D): 0.579 0.089 -0.406 -0.704 0.046 0.502 RESID 223 (E): -2.689 0.350 -1.327 -1.432 -0.021 0.410 RESID 224 (R): -2.626 -0.072 2.718 0.337 1.495 0.233 RESID 225 (F): -2.547 -0.299 0.172 -0.901 0.605 -1.197 RESID 226 (T): -0.374 -0.481 -0.529 -0.470 0.184 -0.189 RESID 227 (R): -5.515 -0.100 0.098 -0.525 0.143 -0.175 RESID 228 (N): -0.365 0.050 0.788 -0.397 -0.526 -0.733 RESID 229 (I): 2.426 -0.046 0.895 0.286 1.087 0.838 RESID 230 (D): -1.557 0.148 -0.703 -0.706 -0.928 0.039 RESID 231 (A): 0.716 -0.068 1.191 0.348 0.165 -0.656 RESID 232 (A): -2.774 -0.095 1.049 1.032 -0.644 -0.183 RESID 233 (K): -1.886 -0.234 ----- 1.091 1.590 -1.161 RESID 234 (P): ----- 0.046 -0.053 -0.549 0.571 ----- RESID 235 (G): 0.675 ----- -1.026 -0.053 ----- 0.174 RESID 236 (L): 2.978 -0.008 -0.889 0.483 0.005 -0.545 RESID 237 (A): 4.327 -0.194 0.033 1.156 -0.016 1.947 RESID 238 (A): -2.915 -0.192 0.325 0.056 -0.856 0.458 RESID 239 (Y): 0.850 0.014 0.338 0.829 1.507 0.378 RESID 240 (M): -2.223 -0.595 -0.207 0.766 1.268 0.418 RESID 241 (R): -1.910 -0.357 -0.142 1.457 -1.339 1.011 RESID 242 (D): 0.754 -0.176 0.742 0.521 -0.788 -0.012 RESID 243 (A): 4.481 0.330 0.141 0.509 1.014 0.518 RESID 244 (I): 1.287 0.201 2.284 1.990 -0.231 0.941 RESID 245 (L): 1.175 0.255 0.034 0.171 -0.271 0.428 RESID 246 (A): 1.444 0.170 1.129 0.377 -1.323 -0.118 RESID 247 (N): -0.763 0.252 0.187 0.679 2.005 1.242 RESID 248 (A): 3.877 -0.015 1.876 1.444 -0.629 0.427 RESID 249 (V): 2.847 -0.103 1.007 0.274 -0.292 0.830 RESID 250 (R): -0.526 0.057 -1.061 0.964 -1.094 -0.011 RESID 251 (H): 1.208 -0.103 -0.711 1.073 -0.528 -0.571 RESID 252 (T): 3.165 0.059 ----- 1.953 0.057 0.349 DATA CS_STAT_INFO N RMS: 2.884 ppm Count: 137 Average Difference: 0.299 +/- 2.879 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 149 Average Difference: 0.039 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.097 ppm Count: 132 Average Difference: -0.188 +/- 1.085 ppm DATA CS_STAT_INFO CA RMS: 1.352 ppm Count: 141 Average Difference: -0.283 +/- 1.327 ppm DATA CS_STAT_INFO CB RMS: 1.108 ppm Count: 131 Average Difference: -0.017 +/- 1.112 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 137 Average Difference: -0.104 +/- 0.579 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 112 (I): N 120.180 120.180 121.219 -1.039 RESID 112 (I): HA 4.320 4.320 4.632 -0.312 RESID 112 (I): C 176.436 176.436 175.414 1.022 RESID 112 (I): CA 61.350 61.350 60.049 1.301 RESID 112 (I): CB 38.688 38.688 37.893 0.795 RESID 112 (I): H 8.735 8.735 7.979 0.756 RESID 113 (N): N 125.593 125.593 128.018 -2.425 RESID 113 (N): HA 4.915 4.915 5.028 -0.113 RESID 113 (N): C 174.326 174.326 173.820 0.506 RESID 113 (N): CA 52.993 52.993 53.006 -0.013 RESID 113 (N): CB 37.402 37.402 38.479 -1.077 RESID 113 (N): H 8.939 8.939 8.898 0.041 RESID 114 (L): N 120.224 120.224 121.097 -0.873 RESID 114 (L): HA 4.943 4.943 4.703 0.240 RESID 114 (L): C 176.954 176.954 176.305 0.649 RESID 114 (L): CA 53.421 53.421 53.850 -0.429 RESID 114 (L): CB 46.761 46.761 45.895 0.866 RESID 114 (L): H 7.667 7.667 7.901 -0.234 RESID 115 (T): N 114.226 114.226 116.799 -2.573 RESID 115 (T): HA 4.661 4.661 4.743 -0.082 RESID 115 (T): CA 60.696 60.696 57.703 2.994 RESID 115 (T): CB 67.843 67.843 70.261 -2.418 RESID 115 (T): H 9.357 9.357 8.526 0.831 RESID 116 (P): HA 4.150 4.150 4.144 0.006 RESID 116 (P): C 179.425 179.425 178.379 1.046 RESID 116 (P): CA 66.423 66.423 65.662 0.761 RESID 116 (P): CB 31.661 31.661 31.815 -0.154 RESID 117 (E): N 116.894 116.894 116.364 0.530 RESID 117 (E): HA 4.117 4.117 4.289 -0.172 RESID 117 (E): C 179.580 179.580 178.668 0.912 RESID 117 (E): CA 60.388 60.388 58.834 1.554 RESID 117 (E): CB 28.810 28.810 29.571 -0.761 RESID 117 (E): H 8.731 8.731 7.822 0.909 RESID 118 (E): N 120.845 120.845 119.560 1.285 RESID 118 (E): HA 4.011 4.011 4.192 -0.181 RESID 118 (E): C 178.520 178.520 178.887 -0.367 RESID 118 (E): CA 58.955 58.955 58.429 0.526 RESID 118 (E): CB 31.576 31.576 29.423 2.153 RESID 118 (E): H 7.779 7.779 8.142 -0.363 RESID 119 (K): N 117.419 117.419 120.280 -2.861 RESID 119 (K): HA 3.741 3.741 4.035 -0.294 RESID 119 (K): C 178.034 178.034 178.899 -0.865 RESID 119 (K): CA 60.446 60.446 59.143 1.303 RESID 119 (K): CB 32.524 32.524 31.751 0.773 RESID 119 (K): H 8.723 8.723 8.026 0.697 RESID 120 (F): N 117.618 117.618 116.756 0.862 RESID 120 (F): HA 4.662 4.662 4.345 0.317 RESID 120 (F): CA 60.444 60.444 61.189 -0.745 RESID 120 (F): CB 38.788 38.788 38.495 0.293 RESID 120 (F): H 7.819 7.819 7.784 0.035 RESID 121 (E): N 119.300 119.300 118.362 0.938 RESID 121 (E): HA 3.793 3.793 4.171 -0.378 RESID 121 (E): C 177.602 177.602 177.585 0.017 RESID 121 (E): CA 59.453 59.453 58.809 0.644 RESID 121 (E): CB 29.815 29.815 29.471 0.344 RESID 121 (E): H 7.898 7.898 7.967 -0.069 RESID 122 (V): N 112.645 112.645 117.386 -4.741 RESID 122 (V): HA 3.939 3.939 3.811 0.128 RESID 122 (V): C 177.072 177.072 176.406 0.666 RESID 122 (V): CA 64.288 64.288 64.206 0.082 RESID 122 (V): CB 33.050 33.050 32.459 0.591 RESID 122 (V): H 7.668 7.668 7.407 0.261 RESID 123 (F): N 116.335 116.335 115.259 1.076 RESID 123 (F): HA 5.020 5.020 4.593 0.427 RESID 123 (F): C 177.796 177.796 176.522 1.274 RESID 123 (F): CA 56.368 56.368 57.972 -1.604 RESID 123 (F): CB 40.644 40.644 40.727 -0.083 RESID 123 (F): H 8.632 8.632 8.093 0.539 RESID 124 (G): N 112.227 112.227 106.974 5.253 RESID 124 (G): C 174.159 174.159 174.130 0.029 RESID 124 (G): CA 46.478 46.478 45.882 0.596 RESID 124 (G): H 7.974 7.974 7.895 0.079 RESID 125 (D): N 124.513 124.513 119.460 5.053 RESID 125 (D): HA 4.613 4.613 4.682 -0.069 RESID 125 (D): C 175.890 175.890 174.167 1.723 RESID 125 (D): CA 54.541 54.541 53.522 1.019 RESID 125 (D): CB 40.610 40.610 41.069 -0.459 RESID 125 (D): H 8.650 8.650 8.344 0.306 RESID 126 (F): N 121.949 121.949 120.561 1.388 RESID 126 (F): HA 4.152 4.152 4.658 -0.506 RESID 126 (F): C 173.533 173.533 173.173 0.360 RESID 126 (F): CA 58.831 58.831 56.751 2.080 RESID 126 (F): CB 39.973 39.973 40.521 -0.548 RESID 126 (F): H 7.640 7.640 7.754 -0.114 RESID 127 (D): N 125.341 125.341 125.395 -0.054 RESID 127 (D): HA 4.908 4.908 4.487 0.421 RESID 127 (D): CA 48.718 48.718 49.464 -0.746 RESID 127 (D): CB 41.151 41.151 40.892 0.259 RESID 127 (D): H 7.764 7.764 7.518 0.246 RESID 128 (P): HA 3.722 3.722 3.645 0.077 RESID 128 (P): C 179.160 179.160 178.083 1.077 RESID 128 (P): CA 63.531 63.531 64.681 -1.150 RESID 128 (P): CB 32.580 32.580 31.980 0.600 RESID 129 (D): N 117.916 117.916 117.952 -0.036 RESID 129 (D): HA 4.352 4.352 4.232 0.120 RESID 129 (D): C 178.271 178.271 178.081 0.190 RESID 129 (D): CA 56.905 56.905 57.778 -0.873 RESID 129 (D): CB 39.712 39.712 40.196 -0.484 RESID 129 (D): H 7.758 7.758 8.323 -0.565 RESID 130 (Q): N 116.475 116.475 116.599 -0.124 RESID 130 (Q): HA 3.827 3.827 3.994 -0.167 RESID 130 (Q): C 176.033 176.033 178.555 -2.522 RESID 130 (Q): CA 57.050 57.050 58.577 -1.527 RESID 130 (Q): CB 27.825 27.825 28.609 -0.784 RESID 130 (Q): H 7.015 7.015 8.222 -1.207 RESID 131 (Y): N 114.293 114.293 116.960 -2.667 RESID 131 (Y): HA 4.716 4.716 4.449 0.267 RESID 131 (Y): C 174.868 174.868 177.799 -2.931 RESID 131 (Y): CA 57.346 57.346 55.757 1.589 RESID 131 (Y): CB 39.648 39.648 36.911 2.737 RESID 131 (Y): H 6.769 6.769 7.184 -0.415 RESID 132 (E): N 119.006 119.006 121.411 -2.405 RESID 132 (E): HA 3.928 3.928 3.943 -0.015 RESID 132 (E): C 178.378 178.378 178.720 -0.342 RESID 132 (E): CA 60.171 60.171 60.293 -0.122 RESID 132 (E): CB 30.065 30.065 29.499 0.566 RESID 132 (E): H 6.833 6.833 8.457 -1.624 RESID 133 (E): N 119.319 119.319 117.058 2.261 RESID 133 (E): HA 4.022 4.022 4.148 -0.126 RESID 133 (E): C 177.728 177.728 178.381 -0.653 RESID 133 (E): CA 59.325 59.325 58.581 0.744 RESID 133 (E): CB 28.294 28.294 29.212 -0.918 RESID 133 (E): H 8.611 8.611 7.671 0.940 RESID 134 (E): N 122.908 122.908 120.834 2.074 RESID 134 (E): HA 3.826 3.826 3.964 -0.138 RESID 134 (E): C 177.780 177.780 178.881 -1.101 RESID 134 (E): CA 59.062 59.062 59.107 -0.045 RESID 134 (E): CB 28.532 28.532 29.716 -1.184 RESID 134 (E): H 8.094 8.094 7.528 0.566 RESID 135 (V): N 118.079 118.079 115.315 2.764 RESID 135 (V): HA 3.342 3.342 3.489 -0.146 RESID 135 (V): C 177.633 177.633 177.294 0.339 RESID 135 (V): CA 65.657 65.657 65.421 0.236 RESID 135 (V): CB 31.449 31.449 31.226 0.223 RESID 135 (V): H 8.085 8.085 8.034 0.051 RESID 136 (R): N 117.865 117.865 121.143 -3.278 RESID 136 (R): HA 3.125 3.125 3.895 -0.770 RESID 136 (R): C 179.034 179.034 177.950 1.084 RESID 136 (R): CA 59.253 59.253 59.974 -0.721 RESID 136 (R): CB 29.856 29.856 30.097 -0.241 RESID 136 (R): H 7.456 7.456 7.462 -0.006 RESID 137 (E): N 120.727 120.727 117.573 3.154 RESID 137 (E): HA 3.714 3.714 4.128 -0.414 RESID 137 (E): C 178.690 178.690 178.822 -0.132 RESID 137 (E): CA 59.274 59.274 58.399 0.875 RESID 137 (E): CB 29.360 29.360 29.394 -0.034 RESID 137 (E): H 8.517 8.517 7.543 0.974 RESID 138 (R): N 115.311 115.311 118.092 -2.781 RESID 138 (R): HA 3.567 3.567 3.934 -0.367 RESID 138 (R): C 178.897 178.897 177.627 1.270 RESID 138 (R): CA 58.754 58.754 58.219 0.535 RESID 138 (R): CB 29.960 29.960 29.616 0.344 RESID 138 (R): H 8.090 8.090 7.397 0.693 RESID 139 (W): N 114.241 114.241 117.583 -3.342 RESID 139 (W): HA 5.078 5.078 4.928 0.150 RESID 139 (W): C 177.169 177.169 177.751 -0.582 RESID 139 (W): CA 56.174 56.174 57.294 -1.120 RESID 139 (W): CB 28.194 28.194 30.186 -1.992 RESID 139 (W): H 7.805 7.805 7.933 -0.128 RESID 140 (G): N 110.185 110.185 110.479 -0.294 RESID 140 (G): C 173.518 173.518 174.522 -1.004 RESID 140 (G): CA 46.717 46.717 47.101 -0.384 RESID 140 (G): H 7.639 7.639 8.075 -0.436 RESID 141 (N): N 116.211 116.211 112.674 3.537 RESID 141 (N): HA 5.069 5.069 4.773 0.296 RESID 141 (N): C 175.838 175.838 174.145 1.693 RESID 141 (N): CA 52.249 52.249 52.662 -0.413 RESID 141 (N): CB 38.104 38.104 38.655 -0.551 RESID 141 (N): H 8.387 8.387 7.917 0.470 RESID 142 (T): N 110.347 110.347 115.277 -4.930 RESID 142 (T): HA 4.704 4.704 4.538 0.166 RESID 142 (T): C 175.832 175.832 175.263 0.569 RESID 142 (T): CA 61.180 61.180 61.429 -0.249 RESID 142 (T): CB 72.857 72.857 70.660 2.197 RESID 142 (T): H 7.907 7.907 7.687 0.220 RESID 143 (D): N 123.392 123.392 128.365 -4.973 RESID 143 (D): HA 4.565 4.565 4.257 0.308 RESID 143 (D): C 178.225 178.225 177.406 0.819 RESID 143 (D): CA 57.387 57.387 58.204 -0.817 RESID 143 (D): CB 40.346 40.346 40.490 -0.144 RESID 143 (D): H 8.985 8.985 8.801 0.184 RESID 144 (A): N 122.309 122.309 120.990 1.319 RESID 144 (A): HA 3.963 3.963 3.018 0.945 RESID 144 (A): C 179.688 179.688 178.636 1.052 RESID 144 (A): CA 55.136 55.136 54.783 0.353 RESID 144 (A): CB 17.566 17.566 17.534 0.032 RESID 144 (A): H 8.476 8.476 7.823 0.653 RESID 145 (Y): N 117.438 117.438 119.119 -1.681 RESID 145 (Y): HA 4.283 4.283 4.232 0.051 RESID 145 (Y): C 177.433 177.433 177.447 -0.014 RESID 145 (Y): CA 62.243 62.243 59.079 3.164 RESID 145 (Y): CB 40.171 40.171 38.197 1.974 RESID 145 (Y): H 8.432 8.432 7.625 0.807 RESID 146 (R): N 119.518 119.518 118.208 1.310 RESID 146 (R): HA 3.847 3.847 3.544 0.303 RESID 146 (R): C 179.450 179.450 179.314 0.136 RESID 146 (R): CA 60.242 60.242 59.528 0.714 RESID 146 (R): CB 30.115 30.115 29.770 0.345 RESID 146 (R): H 7.787 7.787 7.869 -0.082 RESID 147 (Q): N 118.457 118.457 117.853 0.604 RESID 147 (Q): HA 4.101 4.101 4.331 -0.230 RESID 147 (Q): C 178.807 178.807 177.787 1.020 RESID 147 (Q): CA 59.183 59.183 58.219 0.964 RESID 147 (Q): CB 28.878 28.878 27.918 0.961 RESID 147 (Q): H 8.960 8.960 8.050 0.910 RESID 148 (S): N 115.758 115.758 116.762 -1.004 RESID 148 (S): HA 4.979 4.979 4.198 0.781 RESID 148 (S): C 178.074 178.074 176.280 1.794 RESID 148 (S): CA 61.511 61.511 61.941 -0.430 RESID 148 (S): CB 63.392 63.392 62.929 0.463 RESID 148 (S): H 8.604 8.604 8.151 0.453 RESID 149 (K): N 125.190 125.190 119.714 5.476 RESID 149 (K): HA 4.022 4.022 4.092 -0.070 RESID 149 (K): C 178.788 178.788 178.762 0.026 RESID 149 (K): CA 58.707 58.707 59.071 -0.364 RESID 149 (K): CB 31.465 31.465 31.821 -0.356 RESID 149 (K): H 8.405 8.405 7.522 0.883 RESID 150 (E): N 118.050 118.050 121.288 -3.238 RESID 150 (E): HA 4.023 4.023 4.023 0.000 RESID 150 (E): C 179.065 179.065 178.592 0.473 RESID 150 (E): CA 58.880 58.880 59.255 -0.375 RESID 150 (E): CB 29.660 29.660 29.704 -0.044 RESID 150 (E): H 7.509 7.509 7.805 -0.296 RESID 151 (K): N 118.439 118.439 115.997 2.442 RESID 151 (K): HA 3.782 3.782 4.154 -0.372 RESID 151 (K): C 178.865 178.865 178.786 0.079 RESID 151 (K): CA 59.365 59.365 58.595 0.770 RESID 151 (K): CB 32.923 32.923 32.830 0.093 RESID 151 (K): H 8.296 8.296 8.131 0.165 RESID 152 (T): N 106.470 106.470 115.882 -9.412 RESID 152 (T): HA 4.407 4.407 3.530 0.877 RESID 152 (T): CA 63.772 63.772 65.472 -1.700 RESID 152 (T): CB 70.040 70.040 68.647 1.393 RESID 152 (T): H 8.304 8.304 7.988 0.316 RESID 153 (A): N 123.491 123.491 122.267 1.224 RESID 153 (A): HA 4.252 4.252 4.258 -0.006 RESID 153 (A): C 178.775 178.775 178.495 0.280 RESID 153 (A): CA 54.906 54.906 54.392 0.514 RESID 153 (A): CB 18.604 18.604 18.603 0.001 RESID 153 (A): H 7.318 7.318 7.703 -0.385 RESID 154 (S): N 108.783 108.783 111.580 -2.797 RESID 154 (S): HA 4.569 4.569 4.484 0.085 RESID 154 (S): C 174.926 174.926 174.755 0.171 RESID 154 (S): CA 57.983 57.983 58.718 -0.735 RESID 154 (S): H 7.295 7.295 7.705 -0.410 RESID 155 (Y): N 121.552 121.552 123.218 -1.666 RESID 155 (Y): HA 5.148 5.148 4.352 0.796 RESID 155 (Y): C 177.850 177.850 175.910 1.940 RESID 155 (Y): CA 54.351 54.351 57.852 -3.501 RESID 155 (Y): CB 36.657 36.657 38.000 -1.343 RESID 155 (Y): H 7.129 7.129 7.893 -0.764 RESID 156 (T): N 116.123 116.123 116.288 -0.165 RESID 156 (T): HA 4.817 4.817 4.547 0.270 RESID 156 (T): C 175.913 175.913 175.671 0.242 RESID 156 (T): CA 60.021 60.021 59.157 0.864 RESID 156 (T): CB 72.051 72.051 71.355 0.696 RESID 156 (T): H 9.749 9.749 8.127 1.622 RESID 157 (K): N 121.193 121.193 121.580 -0.387 RESID 157 (K): HA 3.874 3.874 4.181 -0.307 RESID 157 (K): C 177.224 177.224 178.386 -1.162 RESID 157 (K): CA 61.575 61.575 59.782 1.793 RESID 157 (K): CB 31.986 31.986 32.392 -0.406 RESID 157 (K): H 9.322 9.322 8.800 0.522 RESID 158 (E): N 115.842 115.842 119.246 -3.404 RESID 158 (E): HA 4.015 4.015 3.990 0.025 RESID 158 (E): C 179.589 179.589 178.069 1.520 RESID 158 (E): CA 59.880 59.880 59.862 0.018 RESID 158 (E): CB 28.939 28.939 29.196 -0.257 RESID 158 (E): H 8.414 8.414 8.120 0.294 RESID 159 (D): N 119.833 119.833 119.887 -0.054 RESID 159 (D): HA 4.145 4.145 4.137 0.008 RESID 159 (D): C 177.210 177.210 178.151 -0.941 RESID 159 (D): CA 57.273 57.273 56.748 0.525 RESID 159 (D): CB 40.562 40.562 39.808 0.754 RESID 159 (D): H 7.341 7.341 8.103 -0.762 RESID 160 (W): N 117.696 117.696 120.530 -2.834 RESID 160 (W): HA 4.227 4.227 4.264 -0.037 RESID 160 (W): C 178.283 178.283 178.753 -0.470 RESID 160 (W): CA 60.400 60.400 59.595 0.805 RESID 160 (W): CB 29.643 29.643 29.414 0.229 RESID 160 (W): H 7.892 7.892 7.454 0.438 RESID 161 (Q): N 118.386 118.386 119.320 -0.934 RESID 161 (Q): HA 3.841 3.841 3.825 0.016 RESID 161 (Q): C 177.368 177.368 178.029 -0.661 RESID 161 (Q): CA 58.701 58.701 59.442 -0.741 RESID 161 (Q): CB 28.879 28.879 28.441 0.438 RESID 161 (Q): H 8.665 8.665 7.935 0.730 RESID 162 (R): N 120.270 120.270 120.008 0.262 RESID 162 (R): HA 4.039 4.039 3.997 0.042 RESID 162 (R): C 178.441 178.441 178.927 -0.486 RESID 162 (R): CA 59.688 59.688 59.505 0.183 RESID 162 (R): CB 28.707 28.707 29.939 -1.232 RESID 162 (R): H 7.530 7.530 7.786 -0.256 RESID 163 (I): N 119.856 119.856 120.599 -0.743 RESID 163 (I): HA 3.272 3.272 3.720 -0.448 RESID 163 (I): C 179.233 179.233 178.461 0.772 RESID 163 (I): CA 65.686 65.686 63.809 1.877 RESID 163 (I): CB 38.278 38.278 37.212 1.066 RESID 163 (I): H 7.971 7.971 7.987 -0.016 RESID 164 (Q): N 121.268 121.268 118.755 2.513 RESID 164 (Q): HA 4.266 4.266 3.953 0.313 RESID 164 (Q): C 178.794 178.794 178.670 0.124 RESID 164 (Q): CA 58.115 58.115 58.950 -0.835 RESID 164 (Q): CB 29.475 29.475 27.914 1.561 RESID 164 (Q): H 8.601 8.601 8.690 -0.089 RESID 165 (D): N 122.162 122.162 118.609 3.553 RESID 165 (D): HA 4.428 4.428 4.322 0.106 RESID 165 (D): C 179.896 179.896 178.446 1.450 RESID 165 (D): CA 57.546 57.546 57.506 0.040 RESID 165 (D): CB 39.524 39.524 40.609 -1.085 RESID 165 (D): H 8.711 8.711 8.553 0.158 RESID 166 (E): N 121.227 121.227 119.883 1.344 RESID 166 (E): HA 3.956 3.956 4.102 -0.146 RESID 166 (E): C 180.125 180.125 178.364 1.761 RESID 166 (E): CA 59.288 59.288 59.029 0.259 RESID 166 (E): CB 29.458 29.458 29.267 0.191 RESID 166 (E): H 8.566 8.566 7.626 0.940 RESID 167 (A): N 123.246 123.246 122.326 0.920 RESID 167 (A): HA 4.255 4.255 3.895 0.360 RESID 167 (A): C 180.675 180.675 179.752 0.923 RESID 167 (A): CA 55.207 55.207 55.333 -0.126 RESID 167 (A): CB 18.141 18.141 18.164 -0.023 RESID 167 (A): H 7.929 7.929 8.044 -0.115 RESID 168 (D): N 120.476 120.476 119.214 1.262 RESID 168 (D): HA 4.441 4.441 4.235 0.206 RESID 168 (D): C 178.499 178.499 178.594 -0.095 RESID 168 (D): CA 57.433 57.433 58.168 -0.735 RESID 168 (D): CB 40.758 40.758 40.298 0.460 RESID 168 (D): H 8.670 8.670 8.497 0.173 RESID 169 (E): N 120.325 120.325 120.230 0.095 RESID 169 (E): HA 4.041 4.041 4.022 0.019 RESID 169 (E): C 178.994 178.994 178.778 0.216 RESID 169 (E): CA 59.375 59.375 59.088 0.287 RESID 169 (E): CB 28.864 28.864 29.495 -0.631 RESID 169 (E): H 8.079 8.079 7.911 0.168 RESID 170 (L): N 120.582 120.582 118.282 2.300 RESID 170 (L): HA 4.131 4.131 3.998 0.133 RESID 170 (L): C 179.013 179.013 178.701 0.312 RESID 170 (L): CA 58.045 58.045 57.782 0.263 RESID 170 (L): CB 41.675 41.675 41.754 -0.079 RESID 170 (L): H 7.615 7.615 8.338 -0.724 RESID 171 (T): N 118.834 118.834 115.960 2.874 RESID 171 (T): HA 4.036 4.036 3.870 0.166 RESID 171 (T): C 175.899 175.899 176.859 -0.960 RESID 171 (T): CA 68.163 68.163 66.409 1.754 RESID 171 (T): CB 68.338 68.338 68.171 0.167 RESID 171 (T): H 8.815 8.815 8.149 0.666 RESID 172 (R): N 118.894 118.894 121.715 -2.821 RESID 172 (R): HA 3.885 3.885 3.936 -0.051 RESID 172 (R): C 179.660 179.660 178.932 0.728 RESID 172 (R): CA 60.269 60.269 60.208 0.061 RESID 172 (R): CB 29.990 29.990 30.061 -0.071 RESID 172 (R): H 8.249 8.249 8.562 -0.313 RESID 173 (R): N 120.681 120.681 118.752 1.929 RESID 173 (R): HA 4.030 4.030 4.224 -0.194 RESID 173 (R): C 179.645 179.645 178.884 0.761 RESID 173 (R): CA 59.615 59.615 59.127 0.489 RESID 173 (R): CB 30.566 30.566 29.741 0.825 RESID 173 (R): H 7.961 7.961 7.978 -0.017 RESID 174 (F): N 118.546 118.546 120.378 -1.832 RESID 174 (F): HA 4.292 4.292 4.322 -0.030 RESID 174 (F): C 178.154 178.154 178.242 -0.088 RESID 174 (F): CA 63.590 63.590 60.771 2.819 RESID 174 (F): CB 40.383 40.383 38.336 2.047 RESID 174 (F): H 8.548 8.548 8.172 0.376 RESID 175 (V): N 118.935 118.935 120.166 -1.231 RESID 175 (V): HA 3.373 3.373 3.452 -0.079 RESID 175 (V): C 177.099 177.099 177.854 -0.755 RESID 175 (V): CA 67.334 67.334 67.383 -0.049 RESID 175 (V): CB 31.745 31.745 31.574 0.171 RESID 175 (V): H 8.770 8.770 8.883 -0.113 RESID 176 (A): N 120.243 120.243 121.804 -1.561 RESID 176 (A): HA 4.162 4.162 4.062 0.100 RESID 176 (A): C 181.643 181.643 179.295 2.348 RESID 176 (A): CA 55.105 55.105 55.208 -0.103 RESID 176 (A): CB 17.765 17.765 18.736 -0.971 RESID 176 (A): H 7.967 7.967 7.882 0.085 RESID 177 (L): N 121.411 121.411 115.684 5.727 RESID 177 (L): HA 3.938 3.938 4.324 -0.386 RESID 177 (L): C 178.694 178.694 178.405 0.289 RESID 177 (L): CA 58.611 58.611 57.374 1.237 RESID 177 (L): CB 41.513 41.513 41.942 -0.429 RESID 177 (L): H 7.634 7.634 8.130 -0.496 RESID 178 (M): N 118.652 118.652 120.080 -1.428 RESID 178 (M): HA 3.564 3.564 3.676 -0.112 RESID 178 (M): C 181.569 181.569 178.102 3.467 RESID 178 (M): CA 59.718 59.718 57.739 1.979 RESID 178 (M): CB 33.450 33.450 31.135 2.315 RESID 178 (M): H 7.940 7.940 8.755 -0.815 RESID 179 (D): N 121.310 121.310 121.207 0.103 RESID 179 (D): HA 4.371 4.371 4.321 0.050 RESID 179 (D): C 177.730 177.730 177.638 0.092 RESID 179 (D): CA 56.932 56.932 56.532 0.400 RESID 179 (D): CB 39.826 39.826 40.546 -0.720 RESID 179 (D): H 9.022 9.022 8.551 0.471 RESID 180 (A): N 120.199 120.199 120.300 -0.101 RESID 180 (A): HA 4.357 4.357 4.209 0.148 RESID 180 (A): C 177.935 177.935 177.956 -0.021 RESID 180 (A): CA 52.276 52.276 52.250 0.026 RESID 180 (A): CB 19.028 19.028 18.715 0.313 RESID 180 (A): H 7.667 7.667 7.636 0.031 RESID 181 (G): N 107.115 107.115 106.304 0.811 RESID 181 (G): C 175.650 175.650 174.440 1.210 RESID 181 (G): CA 45.480 45.480 44.891 0.589 RESID 181 (G): H 7.916 7.916 7.880 0.036 RESID 182 (E): N 120.055 120.055 121.918 -1.863 RESID 182 (E): HA 4.701 4.701 4.679 0.022 RESID 182 (E): CA 54.158 54.158 53.467 0.691 RESID 182 (E): CB 28.461 28.461 30.692 -2.232 RESID 182 (E): H 7.887 7.887 7.665 0.222 RESID 183 (P): HA 4.729 4.729 4.491 0.238 RESID 183 (P): C 177.156 177.156 176.823 0.333 RESID 183 (P): CA 62.595 62.595 62.875 -0.280 RESID 183 (P): CB 33.002 33.002 32.298 0.703 RESID 184 (A): N 124.966 124.966 123.613 1.353 RESID 184 (A): HA 3.372 3.372 3.612 -0.240 RESID 184 (A): C 173.383 173.383 177.553 -4.170 RESID 184 (A): CA 54.234 54.234 54.015 0.219 RESID 184 (A): CB 19.100 19.100 17.779 1.321 RESID 184 (A): H 9.082 9.082 8.488 0.594 RESID 185 (D): N 107.028 107.028 111.790 -4.762 RESID 185 (D): HA 4.474 4.474 4.576 -0.102 RESID 185 (D): C 176.790 176.790 175.753 1.037 RESID 185 (D): CA 50.914 50.914 52.860 -1.946 RESID 185 (D): CB 39.354 39.354 40.180 -0.826 RESID 185 (D): H 7.364 7.364 8.317 -0.953 RESID 186 (S): N 113.421 113.421 116.084 -2.663 RESID 186 (S): HA 4.328 4.328 4.518 -0.190 RESID 186 (S): C 174.699 174.699 175.980 -1.281 RESID 186 (S): CA 57.769 57.769 58.556 -0.787 RESID 186 (S): CB 65.781 65.781 65.226 0.555 RESID 186 (S): H 7.676 7.676 7.331 0.345 RESID 187 (E): N 121.832 121.832 121.387 0.445 RESID 187 (E): HA 3.698 3.698 4.105 -0.407 RESID 187 (E): C 178.242 178.242 178.790 -0.548 RESID 187 (E): CA 60.525 60.525 59.239 1.286 RESID 187 (E): CB 29.271 29.271 29.176 0.095 RESID 187 (E): H 9.064 9.064 8.959 0.105 RESID 188 (G): N 103.385 103.385 107.968 -4.583 RESID 188 (G): C 176.865 176.865 175.704 1.161 RESID 188 (G): CA 47.142 47.142 46.723 0.419 RESID 188 (G): H 8.688 8.688 8.353 0.335 RESID 189 (A): N 125.710 125.710 123.845 1.865 RESID 189 (A): HA 4.040 4.040 4.009 0.031 RESID 189 (A): C 179.646 179.646 179.231 0.415 RESID 189 (A): CA 55.511 55.511 54.568 0.943 RESID 189 (A): CB 18.211 18.211 18.641 -0.430 RESID 189 (A): H 7.716 7.716 8.130 -0.414 RESID 190 (M): N 117.503 117.503 117.845 -0.342 RESID 190 (M): HA 4.060 4.060 4.197 -0.137 RESID 190 (M): C 178.705 178.705 177.593 1.112 RESID 190 (M): CA 60.473 60.473 57.466 3.007 RESID 190 (M): CB 33.599 33.599 32.134 1.465 RESID 190 (M): H 8.569 8.569 8.402 0.167 RESID 191 (D): N 119.826 119.826 119.605 0.221 RESID 191 (D): HA 4.276 4.276 4.371 -0.095 RESID 191 (D): C 178.528 178.528 178.025 0.503 RESID 191 (D): CA 57.152 57.152 56.781 0.371 RESID 191 (D): CB 39.009 39.009 39.557 -0.548 RESID 191 (D): H 8.820 8.820 8.138 0.682 RESID 192 (A): N 123.880 123.880 122.276 1.604 RESID 192 (A): HA 3.905 3.905 4.077 -0.172 RESID 192 (A): C 179.032 179.032 179.679 -0.647 RESID 192 (A): CA 55.448 55.448 55.012 0.436 RESID 192 (A): CB 15.703 15.703 17.609 -1.906 RESID 192 (A): H 7.544 7.544 7.330 0.214 RESID 193 (A): N 120.855 120.855 120.856 -0.001 RESID 193 (A): HA 4.358 4.358 4.076 0.282 RESID 193 (A): C 179.427 179.427 179.822 -0.395 RESID 193 (A): CA 55.521 55.521 55.184 0.337 RESID 193 (A): CB 18.361 18.361 18.168 0.193 RESID 193 (A): H 8.435 8.435 7.698 0.737 RESID 194 (E): N 122.123 122.123 119.020 3.103 RESID 194 (E): HA 4.375 4.375 4.062 0.313 RESID 194 (E): C 178.565 178.565 179.191 -0.626 RESID 194 (E): CA 58.780 58.780 60.158 -1.378 RESID 194 (E): CB 27.301 27.301 29.241 -1.940 RESID 194 (E): H 8.778 8.778 7.879 0.899 RESID 195 (D): N 121.253 121.253 119.456 1.797 RESID 195 (D): HA 4.408 4.408 4.421 -0.013 RESID 195 (D): C 179.882 179.882 178.568 1.314 RESID 195 (D): CA 57.421 57.421 58.001 -0.580 RESID 195 (D): CB 39.518 39.518 40.796 -1.278 RESID 195 (D): H 8.213 8.213 8.154 0.059 RESID 196 (H): N 124.862 124.862 119.308 5.554 RESID 196 (H): HA 4.172 4.172 4.305 -0.133 RESID 196 (H): C 177.779 177.779 177.597 0.182 RESID 196 (H): CA 61.442 61.442 59.752 1.690 RESID 196 (H): CB 31.474 31.474 30.498 0.976 RESID 196 (H): H 8.857 8.857 8.372 0.485 RESID 197 (R): N 123.019 123.019 119.640 3.379 RESID 197 (R): HA 3.001 3.001 4.372 -1.371 RESID 197 (R): C 178.632 178.632 178.636 -0.004 RESID 197 (R): CA 60.121 60.121 58.868 1.253 RESID 197 (R): CB 30.529 30.529 29.393 1.136 RESID 197 (R): H 8.371 8.371 8.432 -0.061 RESID 198 (Q): N 114.857 114.857 120.627 -5.770 RESID 198 (Q): HA 3.780 3.780 3.985 -0.205 RESID 198 (Q): C 179.002 179.002 178.276 0.726 RESID 198 (Q): CA 58.513 58.513 58.650 -0.137 RESID 198 (Q): CB 27.753 27.753 28.166 -0.413 RESID 198 (Q): H 8.283 8.283 8.252 0.031 RESID 199 (G): N 109.227 109.227 106.419 2.808 RESID 199 (G): C 175.335 175.335 175.805 -0.470 RESID 199 (G): CA 46.966 46.966 45.889 1.077 RESID 199 (G): H 8.177 8.177 7.706 0.471 RESID 200 (I): N 123.036 123.036 121.777 1.259 RESID 200 (I): HA 3.493 3.493 3.492 0.001 RESID 200 (I): C 178.329 178.329 176.419 1.910 RESID 200 (I): CA 64.940 64.940 63.320 1.620 RESID 200 (I): CB 36.330 36.330 37.999 -1.669 RESID 200 (I): H 7.474 7.474 7.262 0.212 RESID 201 (A): N 121.122 121.122 120.813 0.309 RESID 201 (A): HA 4.501 4.501 4.125 0.376 RESID 201 (A): C 179.480 179.480 178.665 0.815 RESID 201 (A): CA 53.082 53.082 54.328 -1.246 RESID 201 (A): CB 18.054 18.054 18.762 -0.708 RESID 201 (A): H 7.739 7.739 7.507 0.232 RESID 202 (R): N 115.981 115.981 114.011 1.970 RESID 202 (R): HA 3.853 3.853 4.105 -0.252 RESID 202 (R): C 177.874 177.874 176.593 1.281 RESID 202 (R): CA 58.391 58.391 57.391 1.000 RESID 202 (R): CB 31.163 31.163 30.062 1.101 RESID 202 (R): H 7.968 7.968 7.721 0.247 RESID 203 (N): N 111.860 111.860 115.817 -3.957 RESID 203 (N): HA 4.362 4.362 4.784 -0.422 RESID 203 (N): C 175.317 175.317 175.476 -0.159 RESID 203 (N): CA 53.644 53.644 53.936 -0.292 RESID 203 (N): CB 40.307 40.307 39.831 0.476 RESID 203 (N): H 7.591 7.591 7.417 0.174 RESID 204 (H): N 118.469 118.469 114.914 3.555 RESID 204 (H): HA 4.670 4.670 4.826 -0.156 RESID 204 (H): C 172.483 172.483 173.351 -0.868 RESID 204 (H): CA 59.079 59.079 56.292 2.787 RESID 204 (H): CB 33.877 33.877 32.311 1.566 RESID 204 (H): H 8.389 8.389 7.246 1.143 RESID 205 (Y): N 111.831 111.831 113.846 -2.015 RESID 205 (Y): HA 4.363 4.363 4.855 -0.492 RESID 205 (Y): C 173.387 173.387 173.722 -0.335 RESID 205 (Y): CA 56.400 56.400 56.055 0.345 RESID 205 (Y): CB 39.523 39.523 39.452 0.071 RESID 205 (Y): H 7.240 7.240 7.298 -0.058 RESID 206 (D): N 117.047 117.047 122.113 -5.066 RESID 206 (D): HA 4.033 4.033 4.615 -0.582 RESID 206 (D): C 175.864 175.864 175.687 0.177 RESID 206 (D): CA 56.391 56.391 55.739 0.652 RESID 206 (D): CB 40.166 40.166 40.504 -0.338 RESID 206 (D): H 8.304 8.304 8.893 -0.589 RESID 207 (C): N 125.983 125.983 124.160 1.823 RESID 207 (C): HA 4.694 4.694 4.737 -0.043 RESID 207 (C): C 172.708 172.708 175.325 -2.617 RESID 207 (C): CA 57.910 57.910 57.273 0.637 RESID 207 (C): CB 26.861 26.861 28.939 -2.078 RESID 207 (C): H 7.581 7.581 8.001 -0.420 RESID 208 (G): N 113.288 113.288 114.421 -1.133 RESID 208 (G): C 173.509 173.509 174.077 -0.568 RESID 208 (G): CA 44.579 44.579 45.124 -0.545 RESID 208 (G): H 8.359 8.359 8.418 -0.059 RESID 209 (Y): N 116.731 116.731 118.311 -1.580 RESID 209 (Y): HA 3.965 3.965 4.582 -0.617 RESID 209 (Y): C 177.981 177.981 176.927 1.054 RESID 209 (Y): CA 64.964 64.964 55.949 9.015 RESID 209 (Y): CB 38.046 38.046 38.036 0.010 RESID 209 (Y): H 8.283 8.283 7.989 0.294 RESID 210 (E): N 119.927 119.927 122.186 -2.259 RESID 210 (E): HA 4.089 4.089 3.958 0.131 RESID 210 (E): C 178.511 178.511 178.756 -0.245 RESID 210 (E): CA 60.166 60.166 59.642 0.524 RESID 210 (E): CB 28.747 28.747 29.762 -1.015 RESID 210 (E): H 8.870 8.870 8.150 0.720 RESID 211 (M): N 120.242 120.242 116.873 3.369 RESID 211 (M): HA 3.914 3.914 4.085 -0.171 RESID 211 (M): CA 57.257 57.257 57.739 -0.482 RESID 211 (M): CB 31.938 31.938 31.572 0.366 RESID 211 (M): H 8.047 8.047 7.665 0.382 RESID 212 (H): N 120.018 120.018 118.623 1.395 RESID 212 (H): HA 3.977 3.977 3.986 -0.009 RESID 212 (H): C 178.034 178.034 177.438 0.596 RESID 212 (H): CA 59.099 59.099 59.032 0.067 RESID 212 (H): CB 33.381 33.381 29.525 3.856 RESID 212 (H): H 8.647 8.647 8.368 0.279 RESID 213 (T): N 107.780 107.780 113.497 -5.717 RESID 213 (T): HA 3.775 3.775 3.935 -0.160 RESID 213 (T): C 176.569 176.569 176.416 0.153 RESID 213 (T): CA 65.841 65.841 66.640 -0.799 RESID 213 (T): CB 68.584 68.584 68.976 -0.392 RESID 213 (T): H 8.140 8.140 7.749 0.391 RESID 214 (C): N 120.727 120.727 120.643 0.084 RESID 214 (C): HA 4.039 4.039 4.155 -0.116 RESID 214 (C): CA 63.078 63.078 63.220 -0.142 RESID 214 (C): H 7.337 7.337 7.895 -0.558 RESID 215 (L): N 121.760 121.760 121.267 0.493 RESID 215 (L): HA 3.406 3.406 3.916 -0.510 RESID 215 (L): C 176.549 176.549 178.419 -1.870 RESID 215 (L): CA 57.581 57.581 57.760 -0.179 RESID 215 (L): CB 40.459 40.459 40.815 -0.356 RESID 215 (L): H 7.696 7.696 8.546 -0.850 RESID 216 (G): N 101.717 101.717 106.553 -4.836 RESID 216 (G): C 174.717 174.717 176.189 -1.472 RESID 216 (G): CA 47.445 47.445 47.242 0.203 RESID 216 (G): H 7.849 7.849 8.079 -0.230 RESID 217 (E): N 115.126 115.126 120.569 -5.443 RESID 217 (E): HA 4.021 4.021 4.214 -0.193 RESID 217 (E): C 179.892 179.892 178.529 1.363 RESID 217 (E): CA 58.378 58.378 58.518 -0.140 RESID 217 (E): CB 28.933 28.933 29.528 -0.595 RESID 217 (E): H 7.572 7.572 7.698 -0.126 RESID 218 (M): N 123.032 123.032 117.122 5.910 RESID 218 (M): HA 3.993 3.993 4.362 -0.369 RESID 218 (M): C 177.036 177.036 178.243 -1.207 RESID 218 (M): CA 58.596 58.596 57.933 0.663 RESID 218 (M): CB 32.582 32.582 33.580 -0.998 RESID 218 (M): H 7.495 7.495 7.675 -0.180 RESID 219 (Y): N 115.483 115.483 117.943 -2.460 RESID 219 (Y): HA 4.174 4.174 4.388 -0.214 RESID 219 (Y): C 176.350 176.350 176.457 -0.107 RESID 219 (Y): CA 56.530 56.530 56.650 -0.120 RESID 219 (Y): CB 35.854 35.854 36.812 -0.958 RESID 219 (Y): H 7.521 7.521 8.684 -1.163 RESID 220 (V): N 109.054 109.054 114.146 -5.092 RESID 220 (V): HA 4.022 4.022 4.134 -0.112 RESID 220 (V): C 176.266 176.266 176.509 -0.243 RESID 220 (V): CA 62.095 62.095 63.540 -1.445 RESID 220 (V): CB 32.980 32.980 31.249 1.731 RESID 220 (V): H 6.817 6.817 7.630 -0.813 RESID 221 (S): N 115.276 115.276 115.690 -0.414 RESID 221 (S): HA 4.368 4.368 4.466 -0.098 RESID 221 (S): C 174.071 174.071 174.986 -0.915 RESID 221 (S): CA 59.950 59.950 60.906 -0.956 RESID 221 (S): CB 63.608 63.608 64.065 -0.457 RESID 221 (S): H 8.278 8.278 7.384 0.894 RESID 222 (D): N 122.686 122.686 123.300 -0.614 RESID 222 (D): HA 4.962 4.962 4.901 0.061 RESID 222 (D): C 176.246 176.246 175.929 0.317 RESID 222 (D): CA 52.489 52.489 53.814 -1.325 RESID 222 (D): CB 41.604 41.604 40.154 1.450 RESID 222 (D): H 8.238 8.238 7.924 0.314 RESID 223 (E): N 124.836 124.836 122.273 2.563 RESID 223 (E): HA 4.306 4.306 3.877 0.429 RESID 223 (E): C 177.201 177.201 177.765 -0.564 RESID 223 (E): CA 58.566 58.566 59.495 -0.929 RESID 223 (E): CB 29.326 29.326 29.280 0.046 RESID 223 (E): H 8.932 8.932 7.821 1.111 RESID 224 (R): N 117.537 117.537 120.233 -2.696 RESID 224 (R): HA 4.102 4.102 4.085 0.017 RESID 224 (R): C 181.161 181.161 177.894 3.267 RESID 224 (R): CA 58.642 58.642 58.540 0.102 RESID 224 (R): CB 30.996 30.996 29.332 1.664 RESID 224 (R): H 8.429 8.429 8.081 0.348 RESID 225 (F): N 116.733 116.733 117.775 -1.042 RESID 225 (F): HA 4.149 4.149 4.745 -0.596 RESID 225 (F): C 177.880 177.880 178.204 -0.324 RESID 225 (F): CA 60.916 60.916 61.545 -0.629 RESID 225 (F): CB 39.728 39.728 39.022 0.706 RESID 225 (F): H 7.830 7.830 8.813 -0.983 RESID 226 (T): N 116.162 116.162 115.457 0.705 RESID 226 (T): HA 3.637 3.637 3.835 -0.198 RESID 226 (T): C 176.142 176.142 176.215 -0.073 RESID 226 (T): CA 67.025 67.025 66.967 0.058 RESID 226 (T): CB 68.865 68.865 68.163 0.702 RESID 226 (T): H 8.182 8.182 7.832 0.350 RESID 227 (R): N 115.469 115.469 120.622 -5.153 RESID 227 (R): HA 3.984 3.984 4.419 -0.435 RESID 227 (R): C 178.758 178.758 177.790 0.968 RESID 227 (R): CA 59.109 59.109 59.679 -0.570 RESID 227 (R): CB 30.331 30.331 30.412 -0.081 RESID 227 (R): H 8.388 8.388 8.050 0.338 RESID 228 (N): N 116.518 116.518 116.526 -0.008 RESID 228 (N): HA 4.637 4.637 4.625 0.012 RESID 228 (N): C 177.791 177.791 176.664 1.127 RESID 228 (N): CA 55.214 55.214 55.556 -0.342 RESID 228 (N): CB 38.118 38.118 37.786 0.332 RESID 228 (N): H 6.883 6.883 7.651 -0.768 RESID 229 (I): N 122.529 122.529 120.592 1.937 RESID 229 (I): HA 3.824 3.824 3.919 -0.095 RESID 229 (I): C 178.564 178.564 177.622 0.942 RESID 229 (I): CA 65.206 65.206 64.562 0.644 RESID 229 (I): CB 39.514 39.514 38.417 1.097 RESID 229 (I): H 8.636 8.636 7.910 0.726 RESID 230 (D): N 118.458 118.458 119.957 -1.499 RESID 230 (D): HA 4.686 4.686 4.561 0.125 RESID 230 (D): C 177.491 177.491 178.051 -0.560 RESID 230 (D): CA 55.594 55.594 55.888 -0.294 RESID 230 (D): CB 38.864 38.864 39.826 -0.962 RESID 230 (D): H 8.866 8.866 8.712 0.154 RESID 231 (A): N 123.132 123.132 122.315 0.817 RESID 231 (A): HA 4.053 4.053 4.077 -0.024 RESID 231 (A): C 179.554 179.554 178.500 1.054 RESID 231 (A): CA 54.925 54.925 54.558 0.367 RESID 231 (A): CB 18.199 18.199 17.919 0.280 RESID 231 (A): H 7.074 7.074 7.795 -0.721 RESID 232 (A): N 116.232 116.232 118.718 -2.486 RESID 232 (A): HA 4.203 4.203 4.267 -0.064 RESID 232 (A): C 178.208 178.208 177.243 0.965 RESID 232 (A): CA 53.686 53.686 52.638 1.048 RESID 232 (A): CB 19.446 19.446 20.100 -0.654 RESID 232 (A): H 7.505 7.505 7.683 -0.178 RESID 233 (K): N 116.503 116.503 118.938 -2.435 RESID 233 (K): HA 4.464 4.464 4.620 -0.156 RESID 233 (K): CA 54.363 54.363 53.462 0.902 RESID 233 (K): CB 34.836 34.836 35.093 -0.257 RESID 233 (K): H 6.678 6.678 8.033 -1.355 RESID 234 (P): HA 4.277 4.277 4.429 -0.152 RESID 234 (P): C 177.398 177.398 177.278 0.120 RESID 234 (P): CA 64.067 64.067 63.494 0.573 RESID 234 (P): CB 31.749 31.749 31.349 0.400 RESID 235 (G): N 112.543 112.543 112.163 0.380 RESID 235 (G): C 174.848 174.848 173.457 1.391 RESID 235 (G): CA 45.098 45.098 45.173 -0.075 RESID 235 (G): H 8.705 8.705 8.589 0.116 RESID 236 (L): N 126.659 126.659 119.623 7.036 RESID 236 (L): HA 4.270 4.270 4.662 -0.392 RESID 236 (L): C 177.242 177.242 176.506 0.736 RESID 236 (L): CA 57.890 57.890 56.990 0.900 RESID 236 (L): CB 41.658 41.658 42.234 -0.576 RESID 236 (L): H 7.919 7.919 7.934 -0.015 RESID 237 (A): N 126.005 126.005 122.769 3.236 RESID 237 (A): HA 3.745 3.745 3.952 -0.207 RESID 237 (A): C 179.077 179.077 178.965 0.112 RESID 237 (A): CA 56.464 56.464 55.163 1.301 RESID 237 (A): CB 17.932 17.932 17.581 0.351 RESID 237 (A): H 10.901 10.901 8.553 2.348 RESID 238 (A): N 118.189 118.189 120.753 -2.564 RESID 238 (A): HA 3.764 3.764 4.152 -0.388 RESID 238 (A): C 178.967 178.967 178.885 0.082 RESID 238 (A): CA 54.549 54.549 54.471 0.078 RESID 238 (A): CB 17.675 17.675 18.355 -0.680 RESID 238 (A): H 8.168 8.168 8.585 -0.417 RESID 239 (Y): N 121.259 121.259 120.015 1.244 RESID 239 (Y): HA 4.073 4.073 4.143 -0.070 RESID 239 (Y): C 177.802 177.802 177.832 -0.030 RESID 239 (Y): CA 62.144 62.144 61.465 0.679 RESID 239 (Y): CB 39.874 39.874 38.396 1.478 RESID 239 (Y): H 7.940 7.940 8.292 -0.352 RESID 240 (M): N 116.383 116.383 118.551 -2.168 RESID 240 (M): HA 3.300 3.300 4.093 -0.793 RESID 240 (M): C 177.926 177.926 178.122 -0.196 RESID 240 (M): CA 60.325 60.325 60.272 0.053 RESID 240 (M): CB 33.236 33.236 32.538 0.699 RESID 240 (M): H 9.169 9.169 8.923 0.246 RESID 241 (R): N 118.201 118.201 120.865 -2.664 RESID 241 (R): HA 3.397 3.397 3.999 -0.602 RESID 241 (R): C 178.188 178.188 178.545 -0.357 RESID 241 (R): CA 60.728 60.728 59.778 0.950 RESID 241 (R): CB 28.104 28.104 29.810 -1.706 RESID 241 (R): H 8.479 8.479 8.092 0.387 RESID 242 (D): N 119.314 119.314 119.003 0.311 RESID 242 (D): HA 4.165 4.165 4.406 -0.241 RESID 242 (D): C 178.707 178.707 178.465 0.242 RESID 242 (D): CA 57.489 57.489 57.407 0.082 RESID 242 (D): CB 39.827 39.827 40.202 -0.375 RESID 242 (D): H 8.016 8.016 8.286 -0.270 RESID 243 (A): N 127.195 127.195 123.573 3.622 RESID 243 (A): HA 4.399 4.399 4.395 0.004 RESID 243 (A): C 179.891 179.891 179.491 0.400 RESID 243 (A): CA 54.946 54.946 54.448 0.498 RESID 243 (A): CB 19.100 19.100 18.684 0.416 RESID 243 (A): H 8.620 8.620 7.703 0.917 RESID 244 (I): N 120.697 120.697 119.851 0.846 RESID 244 (I): HA 3.540 3.540 3.380 0.160 RESID 244 (I): C 179.591 179.591 177.214 2.377 RESID 244 (I): CA 65.737 65.737 64.373 1.364 RESID 244 (I): CB 37.579 37.579 37.988 -0.409 RESID 244 (I): H 8.871 8.871 8.502 0.369 RESID 245 (L): N 121.753 121.753 120.204 1.549 RESID 245 (L): HA 3.987 3.987 3.844 0.143 RESID 245 (L): C 179.065 179.065 178.364 0.701 RESID 245 (L): CA 58.462 58.462 57.613 0.849 RESID 245 (L): CB 41.173 41.173 41.825 -0.652 RESID 245 (L): H 8.311 8.311 8.083 0.228 RESID 246 (A): N 121.174 121.174 120.348 0.826 RESID 246 (A): HA 4.081 4.081 3.835 0.246 RESID 246 (A): C 180.864 180.864 179.244 1.620 RESID 246 (A): CA 55.306 55.306 55.230 0.076 RESID 246 (A): CB 16.939 16.939 17.806 -0.867 RESID 246 (A): H 8.100 8.100 7.729 0.371 RESID 247 (N): N 117.391 117.391 117.746 -0.355 RESID 247 (N): HA 4.582 4.582 4.424 0.158 RESID 247 (N): C 177.205 177.205 177.127 0.078 RESID 247 (N): CA 56.362 56.362 56.001 0.361 RESID 247 (N): CB 40.264 40.264 38.209 2.055 RESID 247 (N): H 8.948 8.948 7.624 1.324 RESID 248 (A): N 124.544 124.544 121.233 3.311 RESID 248 (A): HA 3.917 3.917 3.897 0.020 RESID 248 (A): C 180.931 180.931 179.668 1.263 RESID 248 (A): CA 55.851 55.851 54.668 1.183 RESID 248 (A): CB 17.991 17.991 18.603 -0.612 RESID 248 (A): H 8.432 8.432 7.600 0.832 RESID 249 (V): N 120.469 120.469 117.579 2.890 RESID 249 (V): HA 3.575 3.575 3.672 -0.097 RESID 249 (V): C 179.608 179.608 177.013 2.595 RESID 249 (V): CA 66.636 66.636 65.334 1.302 RESID 249 (V): CB 31.449 31.449 31.855 -0.406 RESID 249 (V): H 8.214 8.214 7.700 0.514 RESID 250 (R): N 116.667 116.667 115.887 0.780 RESID 250 (R): HA 4.269 4.269 4.095 0.174 RESID 250 (R): C 176.251 176.251 177.221 -0.970 RESID 250 (R): CA 57.938 57.938 57.253 0.685 RESID 250 (R): CB 28.897 28.897 30.052 -1.155 RESID 250 (R): H 7.583 7.583 7.584 -0.001 RESID 251 (H): N 115.928 115.928 117.367 -1.439 RESID 251 (H): HA 4.472 4.472 4.469 0.003 RESID 251 (H): C 173.245 173.245 175.446 -2.201 RESID 251 (H): CA 56.667 56.667 57.259 -0.592 RESID 251 (H): CB 28.543 28.543 29.400 -0.857 RESID 251 (H): H 7.163 7.163 7.908 -0.745 RESID 252 (T): N 118.280 118.280 116.482 1.798 RESID 252 (T): HA 4.517 4.517 4.157 0.360 RESID 252 (T): CA 60.673 60.673 61.500 -0.827 RESID 252 (T): CB 70.034 70.034 69.263 0.771 RESID 252 (T): H 7.449 7.449 7.062 0.387 N HA C CA CB H RESID 113 (N): -2.425 -0.113 0.506 -0.013 -1.077 0.041 RESID 114 (L): -0.873 0.240 0.649 -0.429 0.866 -0.234 RESID 115 (T): -2.573 -0.082 ----- 2.994 -2.418 0.831 RESID 116 (P): ----- 0.006 1.046 0.761 -0.154 ----- RESID 117 (E): 0.530 -0.172 0.912 1.554 -0.761 0.909 RESID 118 (E): 1.285 -0.181 -0.367 0.526 2.153 -0.363 RESID 119 (K): -2.861 -0.294 -0.865 1.303 0.773 0.697 RESID 120 (F): 0.862 0.317 ----- -0.745 0.293 0.035 RESID 121 (E): 0.938 -0.378 0.017 0.644 0.344 -0.069 RESID 122 (V): -4.741 0.128 0.666 0.082 0.591 0.261 RESID 123 (F): 1.076 0.427 1.274 -1.604 -0.083 0.539 RESID 124 (G): 5.253 ----- 0.029 0.596 ----- 0.079 RESID 125 (D): 5.053 -0.069 1.723 1.019 -0.459 0.306 RESID 126 (F): 1.388 -0.506 0.360 2.080 -0.548 -0.114 RESID 127 (D): -0.054 0.421 ----- -0.746 0.259 0.246 RESID 128 (P): ----- 0.077 1.077 -1.150 0.600 ----- RESID 129 (D): -0.036 0.120 0.190 -0.873 -0.484 -0.565 RESID 130 (Q): -0.124 -0.167 -2.522 -1.527 -0.784 -1.207 RESID 131 (Y): -2.667 0.267 -2.931 1.589 2.737 -0.415 RESID 132 (E): -2.405 -0.015 -0.342 -0.122 0.566 -1.624 RESID 133 (E): 2.261 -0.126 -0.653 0.744 -0.918 0.940 RESID 134 (E): 2.074 -0.138 -1.101 -0.045 -1.184 0.566 RESID 135 (V): 2.764 -0.146 0.339 0.236 0.223 0.051 RESID 136 (R): -3.278 -0.770 1.084 -0.721 -0.241 -0.006 RESID 137 (E): 3.154 -0.414 -0.132 0.875 -0.034 0.974 RESID 138 (R): -2.781 -0.367 1.270 0.535 0.344 0.693 RESID 139 (W): -3.342 0.150 -0.582 -1.120 -1.992 -0.128 RESID 140 (G): -0.294 ----- -1.004 -0.384 ----- -0.436 RESID 141 (N): 3.537 0.296 1.693 -0.413 -0.551 0.470 RESID 142 (T): -4.930 0.166 0.569 -0.249 2.197 0.220 RESID 143 (D): -4.973 0.308 0.819 -0.817 -0.144 0.184 RESID 144 (A): 1.319 0.945 1.052 0.353 0.032 0.653 RESID 145 (Y): -1.681 0.051 -0.014 3.164 1.974 0.807 RESID 146 (R): 1.310 0.303 0.136 0.714 0.345 -0.082 RESID 147 (Q): 0.604 -0.230 1.020 0.964 0.961 0.910 RESID 148 (S): -1.004 0.781 1.794 -0.430 0.463 0.453 RESID 149 (K): 5.476 -0.070 0.026 -0.364 -0.356 0.883 RESID 150 (E): -3.238 0.000 0.473 -0.375 -0.044 -0.296 RESID 151 (K): 2.442 -0.372 0.079 0.770 0.093 0.165 RESID 152 (T): -9.412 0.877 ----- -1.700 1.393 0.316 RESID 153 (A): 1.224 -0.006 0.280 0.514 0.001 -0.385 RESID 154 (S): -2.797 0.085 0.171 -0.735 ----- -0.410 RESID 155 (Y): -1.666 0.796 1.940 -3.501 -1.343 -0.764 RESID 156 (T): -0.165 0.270 0.242 0.864 0.696 1.622 RESID 157 (K): -0.387 -0.307 -1.162 1.793 -0.406 0.522 RESID 158 (E): -3.404 0.025 1.520 0.018 -0.257 0.294 RESID 159 (D): -0.054 0.008 -0.941 0.525 0.754 -0.762 RESID 160 (W): -2.834 -0.037 -0.470 0.805 0.229 0.438 RESID 161 (Q): -0.934 0.016 -0.661 -0.741 0.438 0.730 RESID 162 (R): 0.262 0.042 -0.486 0.183 -1.232 -0.256 RESID 163 (I): -0.743 -0.448 0.772 1.877 1.066 -0.016 RESID 164 (Q): 2.513 0.313 0.124 -0.835 1.561 -0.089 RESID 165 (D): 3.553 0.106 1.450 0.040 -1.085 0.158 RESID 166 (E): 1.344 -0.146 1.761 0.259 0.191 0.940 RESID 167 (A): 0.920 0.360 0.923 -0.126 -0.023 -0.115 RESID 168 (D): 1.262 0.206 -0.095 -0.735 0.460 0.173 RESID 169 (E): 0.095 0.019 0.216 0.287 -0.631 0.168 RESID 170 (L): 2.300 0.133 0.312 0.263 -0.079 -0.724 RESID 171 (T): 2.874 0.166 -0.960 1.754 0.167 0.666 RESID 172 (R): -2.821 -0.051 0.728 0.061 -0.071 -0.313 RESID 173 (R): 1.929 -0.194 0.761 0.489 0.825 -0.017 RESID 174 (F): -1.832 -0.030 -0.088 2.819 2.047 0.376 RESID 175 (V): -1.231 -0.079 -0.755 -0.049 0.171 -0.113 RESID 176 (A): -1.561 0.100 2.348 -0.103 -0.971 0.085 RESID 177 (L): 5.727 -0.386 0.289 1.237 -0.429 -0.496 RESID 178 (M): -1.428 -0.112 3.467 1.979 2.315 -0.815 RESID 179 (D): 0.103 0.050 0.092 0.400 -0.720 0.471 RESID 180 (A): -0.101 0.148 -0.021 0.026 0.313 0.031 RESID 181 (G): 0.811 ----- 1.210 0.589 ----- 0.036 RESID 182 (E): -1.863 0.022 ----- 0.691 -2.232 0.222 RESID 183 (P): ----- 0.238 0.333 -0.280 0.703 ----- RESID 184 (A): 1.353 -0.240 -4.170 0.219 1.321 0.594 RESID 185 (D): -4.762 -0.102 1.037 -1.946 -0.826 -0.953 RESID 186 (S): -2.663 -0.190 -1.281 -0.787 0.555 0.345 RESID 187 (E): 0.445 -0.407 -0.548 1.286 0.095 0.105 RESID 188 (G): -4.583 ----- 1.161 0.419 ----- 0.335 RESID 189 (A): 1.865 0.031 0.415 0.943 -0.430 -0.414 RESID 190 (M): -0.342 -0.137 1.112 3.007 1.465 0.167 RESID 191 (D): 0.221 -0.095 0.503 0.371 -0.548 0.682 RESID 192 (A): 1.604 -0.172 -0.647 0.436 -1.906 0.214 RESID 193 (A): -0.001 0.282 -0.395 0.337 0.193 0.737 RESID 194 (E): 3.103 0.313 -0.626 -1.378 -1.940 0.899 RESID 195 (D): 1.797 -0.013 1.314 -0.580 -1.278 0.059 RESID 196 (H): 5.554 -0.133 0.182 1.690 0.976 0.485 RESID 197 (R): 3.379 -1.371 -0.004 1.253 1.136 -0.061 RESID 198 (Q): -5.770 -0.205 0.726 -0.137 -0.413 0.031 RESID 199 (G): 2.808 ----- -0.470 1.077 ----- 0.471 RESID 200 (I): 1.259 0.001 1.910 1.620 -1.669 0.212 RESID 201 (A): 0.309 0.376 0.815 -1.246 -0.708 0.232 RESID 202 (R): 1.970 -0.252 1.281 1.000 1.101 0.247 RESID 203 (N): -3.957 -0.422 -0.159 -0.292 0.476 0.174 RESID 204 (H): 3.555 -0.156 -0.868 2.787 1.566 1.143 RESID 205 (Y): -2.015 -0.492 -0.335 0.345 0.071 -0.058 RESID 206 (D): -5.066 -0.582 0.177 0.652 -0.338 -0.589 RESID 207 (C): 1.823 -0.043 -2.617 0.637 -2.078 -0.420 RESID 208 (G): -1.133 ----- -0.568 -0.545 ----- -0.059 RESID 209 (Y): -1.580 -0.617 1.054 9.015 0.010 0.294 RESID 210 (E): -2.259 0.131 -0.245 0.524 -1.015 0.720 RESID 211 (M): 3.369 -0.171 ----- -0.482 0.366 0.382 RESID 212 (H): 1.395 -0.009 0.596 0.067 3.856 0.279 RESID 213 (T): -5.717 -0.160 0.153 -0.799 -0.392 0.391 RESID 214 (C): 0.084 -0.116 ----- -0.142 ----- -0.558 RESID 215 (L): 0.493 -0.510 -1.870 -0.179 -0.356 -0.850 RESID 216 (G): -4.836 ----- -1.472 0.203 ----- -0.230 RESID 217 (E): -5.443 -0.193 1.363 -0.140 -0.595 -0.126 RESID 218 (M): 5.910 -0.369 -1.207 0.663 -0.998 -0.180 RESID 219 (Y): -2.460 -0.214 -0.107 -0.120 -0.958 -1.163 RESID 220 (V): -5.092 -0.112 -0.243 -1.445 1.731 -0.813 RESID 221 (S): -0.414 -0.098 -0.915 -0.956 -0.457 0.894 RESID 222 (D): -0.614 0.061 0.317 -1.325 1.450 0.314 RESID 223 (E): 2.563 0.429 -0.564 -0.929 0.046 1.111 RESID 224 (R): -2.696 0.017 3.267 0.102 1.664 0.348 RESID 225 (F): -1.042 -0.596 -0.324 -0.629 0.706 -0.983 RESID 226 (T): 0.705 -0.198 -0.073 0.058 0.702 0.350 RESID 227 (R): -5.153 -0.435 0.968 -0.570 -0.081 0.338 RESID 228 (N): -0.008 0.012 1.127 -0.342 0.332 -0.768 RESID 229 (I): 1.937 -0.095 0.942 0.644 1.097 0.726 RESID 230 (D): -1.499 0.125 -0.560 -0.294 -0.962 0.154 RESID 231 (A): 0.817 -0.024 1.054 0.367 0.280 -0.721 RESID 232 (A): -2.486 -0.064 0.965 1.048 -0.654 -0.178 RESID 233 (K): -2.435 -0.156 ----- 0.902 -0.257 -1.355 RESID 234 (P): ----- -0.152 0.120 0.573 0.400 ----- RESID 235 (G): 0.380 ----- 1.391 -0.075 ----- 0.116 RESID 236 (L): 7.036 -0.392 0.736 0.900 -0.576 -0.015 RESID 237 (A): 3.236 -0.207 0.112 1.301 0.351 2.348 RESID 238 (A): -2.564 -0.388 0.082 0.078 -0.680 -0.417 RESID 239 (Y): 1.244 -0.070 -0.030 0.679 1.478 -0.352 RESID 240 (M): -2.168 -0.793 -0.196 0.053 0.699 0.246 RESID 241 (R): -2.664 -0.602 -0.357 0.950 -1.706 0.387 RESID 242 (D): 0.311 -0.241 0.242 0.082 -0.375 -0.270 RESID 243 (A): 3.622 0.004 0.400 0.498 0.416 0.917 RESID 244 (I): 0.846 0.160 2.377 1.364 -0.409 0.369 RESID 245 (L): 1.549 0.143 0.701 0.849 -0.652 0.228 RESID 246 (A): 0.826 0.246 1.620 0.076 -0.867 0.371 RESID 247 (N): -0.355 0.158 0.078 0.361 2.055 1.324 RESID 248 (A): 3.311 0.020 1.263 1.183 -0.612 0.832 RESID 249 (V): 2.890 -0.097 2.595 1.302 -0.406 0.514 RESID 250 (R): 0.780 0.174 -0.970 0.685 -1.155 -0.001 RESID 251 (H): -1.439 0.003 -2.201 -0.592 -0.857 -0.745 RESID 252 (T): 1.798 0.360 ----- -0.827 0.771 0.387 DATA CS_STAT_INFO N RMS: 2.818 ppm Count: 137 Average Difference: 0.141 +/- 2.824 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 149 Average Difference: 0.046 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 1.149 ppm Count: 132 Average Difference: -0.248 +/- 1.126 ppm DATA CS_STAT_INFO CA RMS: 1.295 ppm Count: 141 Average Difference: -0.321 +/- 1.259 ppm DATA CS_STAT_INFO CB RMS: 1.054 ppm Count: 131 Average Difference: -0.064 +/- 1.057 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 137 Average Difference: -0.134 +/- 0.595 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 112 (I): N 120.180 120.180 123.514 -3.334 RESID 112 (I): HA 4.320 4.320 4.655 -0.335 RESID 112 (I): C 176.436 176.436 175.318 1.118 RESID 112 (I): CA 61.350 61.350 60.187 1.163 RESID 112 (I): CB 38.688 38.688 38.393 0.295 RESID 112 (I): H 8.735 8.735 8.192 0.543 RESID 113 (N): N 125.593 125.593 127.648 -2.055 RESID 113 (N): HA 4.915 4.915 5.011 -0.096 RESID 113 (N): C 174.326 174.326 174.101 0.225 RESID 113 (N): CA 52.993 52.993 53.039 -0.046 RESID 113 (N): CB 37.402 37.402 38.308 -0.906 RESID 113 (N): H 8.939 8.939 8.985 -0.046 RESID 114 (L): N 120.224 120.224 122.351 -2.127 RESID 114 (L): HA 4.943 4.943 4.823 0.120 RESID 114 (L): C 176.954 176.954 175.865 1.089 RESID 114 (L): CA 53.421 53.421 53.675 -0.254 RESID 114 (L): CB 46.761 46.761 45.851 0.910 RESID 114 (L): H 7.667 7.667 7.625 0.042 RESID 115 (T): N 114.226 114.226 113.171 1.055 RESID 115 (T): HA 4.661 4.661 4.785 -0.124 RESID 115 (T): CA 60.696 60.696 58.969 1.727 RESID 115 (T): CB 67.843 67.843 69.516 -1.673 RESID 115 (T): H 9.357 9.357 8.182 1.175 RESID 116 (P): HA 4.150 4.150 4.059 0.091 RESID 116 (P): C 179.425 179.425 178.851 0.574 RESID 116 (P): CA 66.423 66.423 65.960 0.463 RESID 116 (P): CB 31.661 31.661 31.695 -0.034 RESID 117 (E): N 116.894 116.894 115.914 0.980 RESID 117 (E): HA 4.117 4.117 4.113 0.004 RESID 117 (E): C 179.580 179.580 179.121 0.459 RESID 117 (E): CA 60.388 60.388 59.223 1.165 RESID 117 (E): CB 28.810 28.810 29.270 -0.460 RESID 117 (E): H 8.731 8.731 8.872 -0.141 RESID 118 (E): N 120.845 120.845 119.891 0.954 RESID 118 (E): HA 4.011 4.011 4.427 -0.416 RESID 118 (E): C 178.520 178.520 178.934 -0.414 RESID 118 (E): CA 58.955 58.955 58.535 0.420 RESID 118 (E): CB 31.576 31.576 29.336 2.240 RESID 118 (E): H 7.779 7.779 7.887 -0.108 RESID 119 (K): N 117.419 117.419 120.393 -2.974 RESID 119 (K): HA 3.741 3.741 4.236 -0.495 RESID 119 (K): C 178.034 178.034 179.196 -1.162 RESID 119 (K): CA 60.446 60.446 59.789 0.657 RESID 119 (K): CB 32.524 32.524 32.282 0.242 RESID 119 (K): H 8.723 8.723 8.866 -0.143 RESID 120 (F): N 117.618 117.618 119.715 -2.097 RESID 120 (F): HA 4.662 4.662 4.362 0.300 RESID 120 (F): CA 60.444 60.444 61.833 -1.389 RESID 120 (F): CB 38.788 38.788 38.946 -0.158 RESID 120 (F): H 7.819 7.819 7.909 -0.090 RESID 121 (E): N 119.300 119.300 118.453 0.847 RESID 121 (E): HA 3.793 3.793 4.101 -0.308 RESID 121 (E): C 177.602 177.602 178.072 -0.470 RESID 121 (E): CA 59.453 59.453 59.090 0.362 RESID 121 (E): CB 29.815 29.815 30.106 -0.291 RESID 121 (E): H 7.898 7.898 7.766 0.132 RESID 122 (V): N 112.645 112.645 117.061 -4.416 RESID 122 (V): HA 3.939 3.939 4.347 -0.408 RESID 122 (V): C 177.072 177.072 175.523 1.549 RESID 122 (V): CA 64.288 64.288 62.558 1.730 RESID 122 (V): CB 33.050 33.050 33.335 -0.285 RESID 122 (V): H 7.668 7.668 8.331 -0.663 RESID 123 (F): N 116.335 116.335 118.863 -2.528 RESID 123 (F): HA 5.020 5.020 5.208 -0.188 RESID 123 (F): C 177.796 177.796 175.761 2.035 RESID 123 (F): CA 56.368 56.368 56.223 0.145 RESID 123 (F): CB 40.644 40.644 41.699 -1.054 RESID 123 (F): H 8.632 8.632 8.770 -0.138 RESID 124 (G): N 112.227 112.227 111.000 1.227 RESID 124 (G): C 174.159 174.159 174.122 0.037 RESID 124 (G): CA 46.478 46.478 46.205 0.273 RESID 124 (G): H 7.974 7.974 7.880 0.094 RESID 125 (D): N 124.513 124.513 115.432 9.081 RESID 125 (D): HA 4.613 4.613 4.769 -0.156 RESID 125 (D): C 175.890 175.890 174.767 1.123 RESID 125 (D): CA 54.541 54.541 55.168 -0.627 RESID 125 (D): CB 40.610 40.610 40.623 -0.013 RESID 125 (D): H 8.650 8.650 8.468 0.182 RESID 126 (F): N 121.949 121.949 122.325 -0.376 RESID 126 (F): HA 4.152 4.152 4.517 -0.365 RESID 126 (F): C 173.533 173.533 173.970 -0.437 RESID 126 (F): CA 58.831 58.831 58.500 0.331 RESID 126 (F): CB 39.973 39.973 39.254 0.719 RESID 126 (F): H 7.640 7.640 7.635 0.005 RESID 127 (D): N 125.341 125.341 128.593 -3.252 RESID 127 (D): HA 4.908 4.908 4.710 0.198 RESID 127 (D): CA 48.718 48.718 49.809 -1.091 RESID 127 (D): CB 41.151 41.151 41.810 -0.659 RESID 127 (D): H 7.764 7.764 7.950 -0.186 RESID 128 (P): HA 3.722 3.722 4.184 -0.462 RESID 128 (P): C 179.160 179.160 177.744 1.416 RESID 128 (P): CA 63.531 63.531 65.067 -1.536 RESID 128 (P): CB 32.580 32.580 32.261 0.319 RESID 129 (D): N 117.916 117.916 119.070 -1.154 RESID 129 (D): HA 4.352 4.352 4.372 -0.020 RESID 129 (D): C 178.271 178.271 178.521 -0.250 RESID 129 (D): CA 56.905 56.905 57.453 -0.548 RESID 129 (D): CB 39.712 39.712 39.506 0.206 RESID 129 (D): H 7.758 7.758 8.580 -0.822 RESID 130 (Q): N 116.475 116.475 117.614 -1.139 RESID 130 (Q): HA 3.827 3.827 3.879 -0.052 RESID 130 (Q): C 176.033 176.033 177.829 -1.796 RESID 130 (Q): CA 57.050 57.050 58.308 -1.258 RESID 130 (Q): CB 27.825 27.825 27.802 0.023 RESID 130 (Q): H 7.015 7.015 8.246 -1.231 RESID 131 (Y): N 114.293 114.293 118.135 -3.842 RESID 131 (Y): HA 4.716 4.716 4.349 0.367 RESID 131 (Y): C 174.868 174.868 177.962 -3.094 RESID 131 (Y): CA 57.346 57.346 58.358 -1.012 RESID 131 (Y): CB 39.648 39.648 37.532 2.116 RESID 131 (Y): H 6.769 6.769 7.093 -0.324 RESID 132 (E): N 119.006 119.006 121.103 -2.097 RESID 132 (E): HA 3.928 3.928 4.038 -0.110 RESID 132 (E): C 178.378 178.378 178.530 -0.152 RESID 132 (E): CA 60.171 60.171 59.789 0.382 RESID 132 (E): CB 30.065 30.065 29.181 0.884 RESID 132 (E): H 6.833 6.833 8.347 -1.514 RESID 133 (E): N 119.319 119.319 118.613 0.706 RESID 133 (E): HA 4.022 4.022 3.972 0.050 RESID 133 (E): C 177.728 177.728 178.923 -1.195 RESID 133 (E): CA 59.325 59.325 59.455 -0.130 RESID 133 (E): CB 28.294 28.294 29.013 -0.719 RESID 133 (E): H 8.611 8.611 7.694 0.917 RESID 134 (E): N 122.908 122.908 120.455 2.453 RESID 134 (E): HA 3.826 3.826 3.973 -0.147 RESID 134 (E): C 177.780 177.780 179.233 -1.453 RESID 134 (E): CA 59.062 59.062 58.937 0.125 RESID 134 (E): CB 28.532 28.532 29.342 -0.810 RESID 134 (E): H 8.094 8.094 7.687 0.407 RESID 135 (V): N 118.079 118.079 118.532 -0.453 RESID 135 (V): HA 3.342 3.342 3.939 -0.597 RESID 135 (V): C 177.633 177.633 177.720 -0.087 RESID 135 (V): CA 65.657 65.657 66.340 -0.683 RESID 135 (V): CB 31.449 31.449 31.253 0.196 RESID 135 (V): H 8.085 8.085 8.236 -0.151 RESID 136 (R): N 117.865 117.865 120.248 -2.383 RESID 136 (R): HA 3.125 3.125 3.958 -0.833 RESID 136 (R): C 179.034 179.034 177.968 1.066 RESID 136 (R): CA 59.253 59.253 59.628 -0.375 RESID 136 (R): CB 29.856 29.856 30.360 -0.504 RESID 136 (R): H 7.456 7.456 7.875 -0.419 RESID 137 (E): N 120.727 120.727 118.388 2.339 RESID 137 (E): HA 3.714 3.714 4.078 -0.364 RESID 137 (E): C 178.690 178.690 178.720 -0.030 RESID 137 (E): CA 59.274 59.274 58.619 0.655 RESID 137 (E): CB 29.360 29.360 29.515 -0.155 RESID 137 (E): H 8.517 8.517 7.990 0.527 RESID 138 (R): N 115.311 115.311 118.025 -2.714 RESID 138 (R): HA 3.567 3.567 3.776 -0.209 RESID 138 (R): C 178.897 178.897 177.437 1.460 RESID 138 (R): CA 58.754 58.754 58.561 0.193 RESID 138 (R): CB 29.960 29.960 30.115 -0.155 RESID 138 (R): H 8.090 8.090 7.906 0.184 RESID 139 (W): N 114.241 114.241 115.875 -1.634 RESID 139 (W): HA 5.078 5.078 4.863 0.215 RESID 139 (W): C 177.169 177.169 177.253 -0.084 RESID 139 (W): CA 56.174 56.174 57.841 -1.667 RESID 139 (W): CB 28.194 28.194 30.307 -2.113 RESID 139 (W): H 7.805 7.805 7.449 0.356 RESID 140 (G): N 110.185 110.185 108.970 1.215 RESID 140 (G): C 173.518 173.518 174.077 -0.559 RESID 140 (G): CA 46.717 46.717 46.592 0.125 RESID 140 (G): H 7.639 7.639 7.806 -0.167 RESID 141 (N): N 116.211 116.211 114.796 1.415 RESID 141 (N): HA 5.069 5.069 4.736 0.333 RESID 141 (N): C 175.838 175.838 174.330 1.508 RESID 141 (N): CA 52.249 52.249 52.903 -0.654 RESID 141 (N): CB 38.104 38.104 38.847 -0.743 RESID 141 (N): H 8.387 8.387 8.512 -0.125 RESID 142 (T): N 110.347 110.347 114.696 -4.349 RESID 142 (T): HA 4.704 4.704 4.503 0.201 RESID 142 (T): C 175.832 175.832 174.998 0.834 RESID 142 (T): CA 61.180 61.180 60.831 0.348 RESID 142 (T): CB 72.857 72.857 69.930 2.928 RESID 142 (T): H 7.907 7.907 8.032 -0.125 RESID 143 (D): N 123.392 123.392 126.989 -3.597 RESID 143 (D): HA 4.565 4.565 4.349 0.216 RESID 143 (D): C 178.225 178.225 177.215 1.010 RESID 143 (D): CA 57.387 57.387 57.173 0.214 RESID 143 (D): CB 40.346 40.346 40.020 0.327 RESID 143 (D): H 8.985 8.985 8.782 0.203 RESID 144 (A): N 122.309 122.309 122.058 0.251 RESID 144 (A): HA 3.963 3.963 3.497 0.466 RESID 144 (A): C 179.688 179.688 178.589 1.099 RESID 144 (A): CA 55.136 55.136 54.711 0.426 RESID 144 (A): CB 17.566 17.566 17.361 0.205 RESID 144 (A): H 8.476 8.476 8.068 0.408 RESID 145 (Y): N 117.438 117.438 118.948 -1.510 RESID 145 (Y): HA 4.283 4.283 4.205 0.078 RESID 145 (Y): C 177.433 177.433 177.349 0.084 RESID 145 (Y): CA 62.243 62.243 59.588 2.655 RESID 145 (Y): CB 40.171 40.171 38.350 1.821 RESID 145 (Y): H 8.432 8.432 7.660 0.772 RESID 146 (R): N 119.518 119.518 118.598 0.920 RESID 146 (R): HA 3.847 3.847 3.588 0.259 RESID 146 (R): C 179.450 179.450 178.603 0.847 RESID 146 (R): CA 60.242 60.242 59.710 0.532 RESID 146 (R): CB 30.115 30.115 29.757 0.358 RESID 146 (R): H 7.787 7.787 7.884 -0.097 RESID 147 (Q): N 118.457 118.457 117.940 0.517 RESID 147 (Q): HA 4.101 4.101 4.127 -0.026 RESID 147 (Q): C 178.807 178.807 177.982 0.825 RESID 147 (Q): CA 59.183 59.183 58.734 0.449 RESID 147 (Q): CB 28.878 28.878 27.979 0.899 RESID 147 (Q): H 8.960 8.960 8.036 0.924 RESID 148 (S): N 115.758 115.758 115.996 -0.238 RESID 148 (S): HA 4.979 4.979 4.259 0.720 RESID 148 (S): C 178.074 178.074 176.546 1.528 RESID 148 (S): CA 61.511 61.511 61.864 -0.353 RESID 148 (S): CB 63.392 63.392 62.611 0.781 RESID 148 (S): H 8.604 8.604 7.598 1.006 RESID 149 (K): N 125.190 125.190 119.472 5.718 RESID 149 (K): HA 4.022 4.022 3.970 0.052 RESID 149 (K): C 178.788 178.788 179.243 -0.455 RESID 149 (K): CA 58.707 58.707 58.427 0.280 RESID 149 (K): CB 31.465 31.465 31.427 0.038 RESID 149 (K): H 8.405 8.405 7.636 0.769 RESID 150 (E): N 118.050 118.050 119.395 -1.345 RESID 150 (E): HA 4.023 4.023 3.982 0.041 RESID 150 (E): C 179.065 179.065 178.529 0.536 RESID 150 (E): CA 58.880 58.880 59.231 -0.351 RESID 150 (E): CB 29.660 29.660 29.601 0.059 RESID 150 (E): H 7.509 7.509 7.870 -0.361 RESID 151 (K): N 118.439 118.439 116.015 2.424 RESID 151 (K): HA 3.782 3.782 4.038 -0.256 RESID 151 (K): C 178.865 178.865 178.644 0.221 RESID 151 (K): CA 59.365 59.365 58.481 0.884 RESID 151 (K): CB 32.923 32.923 32.256 0.667 RESID 151 (K): H 8.296 8.296 7.966 0.330 RESID 152 (T): N 106.470 106.470 115.476 -9.006 RESID 152 (T): HA 4.407 4.407 3.561 0.846 RESID 152 (T): CA 63.772 63.772 65.590 -1.817 RESID 152 (T): CB 70.040 70.040 68.816 1.224 RESID 152 (T): H 8.304 8.304 8.156 0.148 RESID 153 (A): N 123.491 123.491 123.192 0.299 RESID 153 (A): HA 4.252 4.252 4.183 0.069 RESID 153 (A): C 178.775 178.775 178.549 0.226 RESID 153 (A): CA 54.906 54.906 54.496 0.410 RESID 153 (A): CB 18.604 18.604 18.317 0.287 RESID 153 (A): H 7.318 7.318 7.512 -0.194 RESID 154 (S): N 108.783 108.783 112.405 -3.622 RESID 154 (S): HA 4.569 4.569 4.417 0.152 RESID 154 (S): C 174.926 174.926 174.880 0.046 RESID 154 (S): CA 57.983 57.983 58.347 -0.364 RESID 154 (S): H 7.295 7.295 7.652 -0.357 RESID 155 (Y): N 121.552 121.552 120.509 1.043 RESID 155 (Y): HA 5.148 5.148 4.376 0.772 RESID 155 (Y): C 177.850 177.850 175.870 1.980 RESID 155 (Y): CA 54.351 54.351 57.289 -2.938 RESID 155 (Y): CB 36.657 36.657 38.170 -1.513 RESID 155 (Y): H 7.129 7.129 7.691 -0.562 RESID 156 (T): N 116.123 116.123 116.733 -0.610 RESID 156 (T): HA 4.817 4.817 4.668 0.149 RESID 156 (T): C 175.913 175.913 175.872 0.041 RESID 156 (T): CA 60.021 60.021 59.245 0.776 RESID 156 (T): CB 72.051 72.051 70.954 1.097 RESID 156 (T): H 9.749 9.749 8.030 1.719 RESID 157 (K): N 121.193 121.193 121.195 -0.002 RESID 157 (K): HA 3.874 3.874 4.143 -0.269 RESID 157 (K): C 177.224 177.224 178.459 -1.235 RESID 157 (K): CA 61.575 61.575 60.544 1.030 RESID 157 (K): CB 31.986 31.986 32.568 -0.582 RESID 157 (K): H 9.322 9.322 8.767 0.555 RESID 158 (E): N 115.842 115.842 118.497 -2.655 RESID 158 (E): HA 4.015 4.015 3.933 0.082 RESID 158 (E): C 179.589 179.589 178.582 1.007 RESID 158 (E): CA 59.880 59.880 59.670 0.210 RESID 158 (E): CB 28.939 28.939 28.489 0.450 RESID 158 (E): H 8.414 8.414 8.767 -0.353 RESID 159 (D): N 119.833 119.833 119.557 0.276 RESID 159 (D): HA 4.145 4.145 4.161 -0.016 RESID 159 (D): C 177.210 177.210 178.321 -1.111 RESID 159 (D): CA 57.273 57.273 56.625 0.648 RESID 159 (D): CB 40.562 40.562 39.945 0.617 RESID 159 (D): H 7.341 7.341 8.203 -0.862 RESID 160 (W): N 117.696 117.696 120.402 -2.706 RESID 160 (W): HA 4.227 4.227 4.108 0.119 RESID 160 (W): C 178.283 178.283 178.784 -0.501 RESID 160 (W): CA 60.400 60.400 59.489 0.911 RESID 160 (W): CB 29.643 29.643 29.253 0.390 RESID 160 (W): H 7.892 7.892 7.610 0.282 RESID 161 (Q): N 118.386 118.386 119.627 -1.241 RESID 161 (Q): HA 3.841 3.841 3.969 -0.128 RESID 161 (Q): C 177.368 177.368 178.195 -0.827 RESID 161 (Q): CA 58.701 58.701 58.737 -0.036 RESID 161 (Q): CB 28.879 28.879 28.115 0.764 RESID 161 (Q): H 8.665 8.665 8.651 0.014 RESID 162 (R): N 120.270 120.270 120.327 -0.057 RESID 162 (R): HA 4.039 4.039 4.065 -0.026 RESID 162 (R): C 178.441 178.441 179.145 -0.704 RESID 162 (R): CA 59.688 59.688 58.404 1.284 RESID 162 (R): CB 28.707 28.707 29.399 -0.692 RESID 162 (R): H 7.530 7.530 7.786 -0.256 RESID 163 (I): N 119.856 119.856 121.037 -1.181 RESID 163 (I): HA 3.272 3.272 3.728 -0.456 RESID 163 (I): C 179.233 179.233 177.996 1.237 RESID 163 (I): CA 65.686 65.686 65.029 0.656 RESID 163 (I): CB 38.278 38.278 38.006 0.272 RESID 163 (I): H 7.971 7.971 7.833 0.138 RESID 164 (Q): N 121.268 121.268 118.379 2.889 RESID 164 (Q): HA 4.266 4.266 3.817 0.449 RESID 164 (Q): C 178.794 178.794 178.514 0.280 RESID 164 (Q): CA 58.115 58.115 58.878 -0.763 RESID 164 (Q): CB 29.475 29.475 27.816 1.659 RESID 164 (Q): H 8.601 8.601 8.737 -0.136 RESID 165 (D): N 122.162 122.162 118.771 3.391 RESID 165 (D): HA 4.428 4.428 4.316 0.112 RESID 165 (D): C 179.896 179.896 178.043 1.853 RESID 165 (D): CA 57.546 57.546 57.463 0.083 RESID 165 (D): CB 39.524 39.524 40.853 -1.329 RESID 165 (D): H 8.711 8.711 8.347 0.364 RESID 166 (E): N 121.227 121.227 120.083 1.144 RESID 166 (E): HA 3.956 3.956 3.983 -0.027 RESID 166 (E): C 180.125 180.125 178.368 1.757 RESID 166 (E): CA 59.288 59.288 59.301 -0.013 RESID 166 (E): CB 29.458 29.458 29.534 -0.076 RESID 166 (E): H 8.566 8.566 8.032 0.534 RESID 167 (A): N 123.246 123.246 121.591 1.655 RESID 167 (A): HA 4.255 4.255 3.819 0.436 RESID 167 (A): C 180.675 180.675 179.127 1.548 RESID 167 (A): CA 55.207 55.207 55.599 -0.392 RESID 167 (A): CB 18.141 18.141 17.989 0.152 RESID 167 (A): H 7.929 7.929 7.830 0.099 RESID 168 (D): N 120.476 120.476 119.502 0.974 RESID 168 (D): HA 4.441 4.441 4.157 0.284 RESID 168 (D): C 178.499 178.499 177.904 0.595 RESID 168 (D): CA 57.433 57.433 57.630 -0.197 RESID 168 (D): CB 40.758 40.758 40.497 0.261 RESID 168 (D): H 8.670 8.670 8.015 0.655 RESID 169 (E): N 120.325 120.325 120.587 -0.262 RESID 169 (E): HA 4.041 4.041 3.953 0.088 RESID 169 (E): C 178.994 178.994 178.879 0.115 RESID 169 (E): CA 59.375 59.375 59.314 0.061 RESID 169 (E): CB 28.864 28.864 29.423 -0.559 RESID 169 (E): H 8.079 8.079 8.030 0.049 RESID 170 (L): N 120.582 120.582 118.628 1.954 RESID 170 (L): HA 4.131 4.131 3.893 0.238 RESID 170 (L): C 179.013 179.013 178.582 0.431 RESID 170 (L): CA 58.045 58.045 57.548 0.497 RESID 170 (L): CB 41.675 41.675 41.674 0.001 RESID 170 (L): H 7.615 7.615 8.094 -0.479 RESID 171 (T): N 118.834 118.834 116.486 2.348 RESID 171 (T): HA 4.036 4.036 3.806 0.230 RESID 171 (T): C 175.899 175.899 176.510 -0.611 RESID 171 (T): CA 68.163 68.163 66.615 1.548 RESID 171 (T): CB 68.338 68.338 68.215 0.123 RESID 171 (T): H 8.815 8.815 8.016 0.799 RESID 172 (R): N 118.894 118.894 121.535 -2.641 RESID 172 (R): HA 3.885 3.885 3.889 -0.004 RESID 172 (R): C 179.660 179.660 178.855 0.805 RESID 172 (R): CA 60.269 60.269 60.020 0.249 RESID 172 (R): CB 29.990 29.990 30.067 -0.077 RESID 172 (R): H 8.249 8.249 8.583 -0.334 RESID 173 (R): N 120.681 120.681 118.702 1.979 RESID 173 (R): HA 4.030 4.030 4.207 -0.177 RESID 173 (R): C 179.645 179.645 178.910 0.735 RESID 173 (R): CA 59.615 59.615 59.092 0.523 RESID 173 (R): CB 30.566 30.566 29.715 0.851 RESID 173 (R): H 7.961 7.961 7.836 0.125 RESID 174 (F): N 118.546 118.546 119.666 -1.120 RESID 174 (F): HA 4.292 4.292 4.321 -0.029 RESID 174 (F): C 178.154 178.154 177.968 0.186 RESID 174 (F): CA 63.590 63.590 59.403 4.187 RESID 174 (F): CB 40.383 40.383 38.013 2.370 RESID 174 (F): H 8.548 8.548 7.942 0.606 RESID 175 (V): N 118.935 118.935 120.883 -1.948 RESID 175 (V): HA 3.373 3.373 3.833 -0.460 RESID 175 (V): C 177.099 177.099 178.243 -1.144 RESID 175 (V): CA 67.334 67.334 66.317 1.017 RESID 175 (V): CB 31.745 31.745 31.277 0.468 RESID 175 (V): H 8.770 8.770 8.668 0.102 RESID 176 (A): N 120.243 120.243 122.571 -2.328 RESID 176 (A): HA 4.162 4.162 4.133 0.029 RESID 176 (A): C 181.643 181.643 179.068 2.575 RESID 176 (A): CA 55.105 55.105 55.164 -0.059 RESID 176 (A): CB 17.765 17.765 18.648 -0.883 RESID 176 (A): H 7.967 7.967 7.926 0.041 RESID 177 (L): N 121.411 121.411 115.617 5.794 RESID 177 (L): HA 3.938 3.938 4.399 -0.461 RESID 177 (L): C 178.694 178.694 178.222 0.472 RESID 177 (L): CA 58.611 58.611 57.245 1.366 RESID 177 (L): CB 41.513 41.513 42.201 -0.688 RESID 177 (L): H 7.634 7.634 8.054 -0.420 RESID 178 (M): N 118.652 118.652 120.101 -1.449 RESID 178 (M): HA 3.564 3.564 3.799 -0.235 RESID 178 (M): C 181.569 181.569 178.789 2.780 RESID 178 (M): CA 59.718 59.718 59.207 0.511 RESID 178 (M): CB 33.450 33.450 32.290 1.160 RESID 178 (M): H 7.940 7.940 8.279 -0.339 RESID 179 (D): N 121.310 121.310 120.354 0.956 RESID 179 (D): HA 4.371 4.371 4.403 -0.032 RESID 179 (D): C 177.730 177.730 177.003 0.727 RESID 179 (D): CA 56.932 56.932 56.629 0.303 RESID 179 (D): CB 39.826 39.826 40.040 -0.214 RESID 179 (D): H 9.022 9.022 8.404 0.618 RESID 180 (A): N 120.199 120.199 119.509 0.690 RESID 180 (A): HA 4.357 4.357 4.494 -0.137 RESID 180 (A): C 177.935 177.935 178.062 -0.127 RESID 180 (A): CA 52.276 52.276 51.566 0.711 RESID 180 (A): CB 19.028 19.028 18.056 0.972 RESID 180 (A): H 7.667 7.667 7.780 -0.113 RESID 181 (G): N 107.115 107.115 107.795 -0.680 RESID 181 (G): C 175.650 175.650 174.938 0.712 RESID 181 (G): CA 45.480 45.480 45.822 -0.342 RESID 181 (G): H 7.916 7.916 7.750 0.166 RESID 182 (E): N 120.055 120.055 121.517 -1.462 RESID 182 (E): HA 4.701 4.701 4.674 0.027 RESID 182 (E): CA 54.158 54.158 53.626 0.532 RESID 182 (E): CB 28.461 28.461 30.436 -1.975 RESID 182 (E): H 7.887 7.887 7.738 0.149 RESID 183 (P): HA 4.729 4.729 4.527 0.202 RESID 183 (P): C 177.156 177.156 176.938 0.218 RESID 183 (P): CA 62.595 62.595 62.576 0.019 RESID 183 (P): CB 33.002 33.002 32.719 0.282 RESID 184 (A): N 124.966 124.966 122.196 2.770 RESID 184 (A): HA 3.372 3.372 3.783 -0.411 RESID 184 (A): C 173.383 173.383 177.575 -4.192 RESID 184 (A): CA 54.234 54.234 53.735 0.499 RESID 184 (A): CB 19.100 19.100 18.100 1.000 RESID 184 (A): H 9.082 9.082 8.483 0.599 RESID 185 (D): N 107.028 107.028 116.040 -9.012 RESID 185 (D): HA 4.474 4.474 4.641 -0.167 RESID 185 (D): C 176.790 176.790 175.676 1.114 RESID 185 (D): CA 50.914 50.914 53.736 -2.822 RESID 185 (D): CB 39.354 39.354 41.007 -1.653 RESID 185 (D): H 7.364 7.364 8.425 -1.061 RESID 186 (S): N 113.421 113.421 115.510 -2.089 RESID 186 (S): HA 4.328 4.328 4.461 -0.133 RESID 186 (S): C 174.699 174.699 174.917 -0.218 RESID 186 (S): CA 57.769 57.769 57.531 0.238 RESID 186 (S): CB 65.781 65.781 64.320 1.460 RESID 186 (S): H 7.676 7.676 7.422 0.254 RESID 187 (E): N 121.832 121.832 122.355 -0.523 RESID 187 (E): HA 3.698 3.698 4.050 -0.352 RESID 187 (E): C 178.242 178.242 178.636 -0.394 RESID 187 (E): CA 60.525 60.525 60.206 0.319 RESID 187 (E): CB 29.271 29.271 29.490 -0.219 RESID 187 (E): H 9.064 9.064 8.924 0.140 RESID 188 (G): N 103.385 103.385 107.244 -3.859 RESID 188 (G): C 176.865 176.865 175.536 1.329 RESID 188 (G): CA 47.142 47.142 47.035 0.107 RESID 188 (G): H 8.688 8.688 7.751 0.937 RESID 189 (A): N 125.710 125.710 123.958 1.752 RESID 189 (A): HA 4.040 4.040 3.984 0.056 RESID 189 (A): C 179.646 179.646 179.346 0.300 RESID 189 (A): CA 55.511 55.511 54.821 0.690 RESID 189 (A): CB 18.211 18.211 18.552 -0.341 RESID 189 (A): H 7.716 7.716 7.843 -0.127 RESID 190 (M): N 117.503 117.503 117.081 0.422 RESID 190 (M): HA 4.060 4.060 4.121 -0.061 RESID 190 (M): C 178.705 178.705 177.723 0.982 RESID 190 (M): CA 60.473 60.473 58.596 1.877 RESID 190 (M): CB 33.599 33.599 32.650 0.949 RESID 190 (M): H 8.569 8.569 8.573 -0.004 RESID 191 (D): N 119.826 119.826 119.495 0.331 RESID 191 (D): HA 4.276 4.276 4.420 -0.144 RESID 191 (D): C 178.528 178.528 177.899 0.629 RESID 191 (D): CA 57.152 57.152 56.681 0.471 RESID 191 (D): CB 39.009 39.009 39.787 -0.778 RESID 191 (D): H 8.820 8.820 8.217 0.603 RESID 192 (A): N 123.880 123.880 122.421 1.459 RESID 192 (A): HA 3.905 3.905 4.180 -0.275 RESID 192 (A): C 179.032 179.032 179.722 -0.690 RESID 192 (A): CA 55.448 55.448 55.112 0.336 RESID 192 (A): CB 15.703 15.703 18.035 -2.332 RESID 192 (A): H 7.544 7.544 7.429 0.115 RESID 193 (A): N 120.855 120.855 121.121 -0.266 RESID 193 (A): HA 4.358 4.358 4.011 0.347 RESID 193 (A): C 179.427 179.427 179.687 -0.260 RESID 193 (A): CA 55.521 55.521 55.206 0.315 RESID 193 (A): CB 18.361 18.361 18.126 0.235 RESID 193 (A): H 8.435 8.435 7.805 0.630 RESID 194 (E): N 122.123 122.123 118.905 3.218 RESID 194 (E): HA 4.375 4.375 3.938 0.437 RESID 194 (E): C 178.565 178.565 178.721 -0.156 RESID 194 (E): CA 58.780 58.780 60.042 -1.262 RESID 194 (E): CB 27.301 27.301 29.350 -2.049 RESID 194 (E): H 8.778 8.778 7.798 0.980 RESID 195 (D): N 121.253 121.253 119.612 1.641 RESID 195 (D): HA 4.408 4.408 4.375 0.033 RESID 195 (D): C 179.882 179.882 178.240 1.642 RESID 195 (D): CA 57.421 57.421 57.489 -0.068 RESID 195 (D): CB 39.518 39.518 40.988 -1.470 RESID 195 (D): H 8.213 8.213 7.891 0.322 RESID 196 (H): N 124.862 124.862 120.432 4.430 RESID 196 (H): HA 4.172 4.172 4.252 -0.080 RESID 196 (H): C 177.779 177.779 177.893 -0.114 RESID 196 (H): CA 61.442 61.442 60.223 1.219 RESID 196 (H): CB 31.474 31.474 30.205 1.269 RESID 196 (H): H 8.857 8.857 8.310 0.547 RESID 197 (R): N 123.019 123.019 118.809 4.210 RESID 197 (R): HA 3.001 3.001 4.213 -1.212 RESID 197 (R): C 178.632 178.632 179.161 -0.529 RESID 197 (R): CA 60.121 60.121 58.632 1.489 RESID 197 (R): CB 30.529 30.529 29.512 1.017 RESID 197 (R): H 8.371 8.371 8.722 -0.351 RESID 198 (Q): N 114.857 114.857 119.908 -5.051 RESID 198 (Q): HA 3.780 3.780 4.025 -0.245 RESID 198 (Q): C 179.002 179.002 178.421 0.581 RESID 198 (Q): CA 58.513 58.513 58.921 -0.408 RESID 198 (Q): CB 27.753 27.753 28.516 -0.763 RESID 198 (Q): H 8.283 8.283 8.629 -0.346 RESID 199 (G): N 109.227 109.227 105.890 3.337 RESID 199 (G): C 175.335 175.335 176.096 -0.761 RESID 199 (G): CA 46.966 46.966 46.131 0.835 RESID 199 (G): H 8.177 8.177 7.967 0.210 RESID 200 (I): N 123.036 123.036 122.477 0.559 RESID 200 (I): HA 3.493 3.493 3.714 -0.221 RESID 200 (I): C 178.329 178.329 177.101 1.228 RESID 200 (I): CA 64.940 64.940 63.736 1.204 RESID 200 (I): CB 36.330 36.330 37.945 -1.615 RESID 200 (I): H 7.474 7.474 7.591 -0.117 RESID 201 (A): N 121.122 121.122 121.048 0.074 RESID 201 (A): HA 4.501 4.501 4.120 0.381 RESID 201 (A): C 179.480 179.480 179.115 0.365 RESID 201 (A): CA 53.082 53.082 54.276 -1.194 RESID 201 (A): CB 18.054 18.054 18.718 -0.664 RESID 201 (A): H 7.739 7.739 7.755 -0.016 RESID 202 (R): N 115.981 115.981 117.497 -1.516 RESID 202 (R): HA 3.853 3.853 4.051 -0.198 RESID 202 (R): C 177.874 177.874 177.967 -0.093 RESID 202 (R): CA 58.391 58.391 58.809 -0.418 RESID 202 (R): CB 31.163 31.163 30.087 1.076 RESID 202 (R): H 7.968 7.968 7.687 0.281 RESID 203 (N): N 111.860 111.860 115.333 -3.473 RESID 203 (N): HA 4.362 4.362 4.421 -0.059 RESID 203 (N): C 175.317 175.317 175.022 0.295 RESID 203 (N): CA 53.644 53.644 54.606 -0.962 RESID 203 (N): CB 40.307 40.307 38.976 1.331 RESID 203 (N): H 7.591 7.591 7.877 -0.286 RESID 204 (H): N 118.469 118.469 114.821 3.648 RESID 204 (H): HA 4.670 4.670 4.842 -0.172 RESID 204 (H): C 172.483 172.483 173.951 -1.468 RESID 204 (H): CA 59.079 59.079 57.528 1.552 RESID 204 (H): CB 33.877 33.877 32.863 1.014 RESID 204 (H): H 8.389 8.389 7.500 0.889 RESID 205 (Y): N 111.831 111.831 113.616 -1.785 RESID 205 (Y): HA 4.363 4.363 4.745 -0.382 RESID 205 (Y): C 173.387 173.387 173.431 -0.044 RESID 205 (Y): CA 56.400 56.400 55.950 0.450 RESID 205 (Y): CB 39.523 39.523 40.230 -0.707 RESID 205 (Y): H 7.240 7.240 7.210 0.030 RESID 206 (D): N 117.047 117.047 120.314 -3.267 RESID 206 (D): HA 4.033 4.033 4.565 -0.532 RESID 206 (D): C 175.864 175.864 175.558 0.306 RESID 206 (D): CA 56.391 56.391 54.072 2.319 RESID 206 (D): CB 40.166 40.166 39.949 0.217 RESID 206 (D): H 8.304 8.304 8.478 -0.174 RESID 207 (C): N 125.983 125.983 121.925 4.058 RESID 207 (C): HA 4.694 4.694 4.838 -0.144 RESID 207 (C): C 172.708 172.708 173.949 -1.241 RESID 207 (C): CA 57.910 57.910 56.632 1.278 RESID 207 (C): CB 26.861 26.861 30.693 -3.832 RESID 207 (C): H 7.581 7.581 7.925 -0.344 RESID 208 (G): N 113.288 113.288 108.972 4.316 RESID 208 (G): C 173.509 173.509 173.304 0.205 RESID 208 (G): CA 44.579 44.579 44.712 -0.133 RESID 208 (G): H 8.359 8.359 8.420 -0.061 RESID 209 (Y): N 116.731 116.731 118.762 -2.031 RESID 209 (Y): HA 3.965 3.965 4.749 -0.784 RESID 209 (Y): C 177.981 177.981 176.973 1.008 RESID 209 (Y): CA 64.964 64.964 55.082 9.882 RESID 209 (Y): CB 38.046 38.046 37.859 0.187 RESID 209 (Y): H 8.283 8.283 8.077 0.206 RESID 210 (E): N 119.927 119.927 121.869 -1.942 RESID 210 (E): HA 4.089 4.089 3.995 0.094 RESID 210 (E): C 178.511 178.511 178.210 0.301 RESID 210 (E): CA 60.166 60.166 59.617 0.549 RESID 210 (E): CB 28.747 28.747 29.739 -0.992 RESID 210 (E): H 8.870 8.870 8.344 0.526 RESID 211 (M): N 120.242 120.242 116.181 4.061 RESID 211 (M): HA 3.914 3.914 4.089 -0.175 RESID 211 (M): CA 57.257 57.257 58.243 -0.986 RESID 211 (M): CB 31.938 31.938 31.748 0.190 RESID 211 (M): H 8.047 8.047 8.320 -0.273 RESID 212 (H): N 120.018 120.018 118.492 1.526 RESID 212 (H): HA 3.977 3.977 3.972 0.005 RESID 212 (H): C 178.034 178.034 177.547 0.487 RESID 212 (H): CA 59.099 59.099 59.113 -0.014 RESID 212 (H): CB 33.381 33.381 29.572 3.809 RESID 212 (H): H 8.647 8.647 8.508 0.139 RESID 213 (T): N 107.780 107.780 115.295 -7.515 RESID 213 (T): HA 3.775 3.775 3.895 -0.120 RESID 213 (T): C 176.569 176.569 176.423 0.146 RESID 213 (T): CA 65.841 65.841 67.433 -1.592 RESID 213 (T): CB 68.584 68.584 68.835 -0.251 RESID 213 (T): H 8.140 8.140 7.719 0.421 RESID 214 (C): N 120.727 120.727 120.859 -0.132 RESID 214 (C): HA 4.039 4.039 4.229 -0.190 RESID 214 (C): CA 63.078 63.078 63.222 -0.144 RESID 214 (C): H 7.337 7.337 7.893 -0.556 RESID 215 (L): N 121.760 121.760 121.524 0.236 RESID 215 (L): HA 3.406 3.406 3.883 -0.477 RESID 215 (L): C 176.549 176.549 178.923 -2.374 RESID 215 (L): CA 57.581 57.581 57.211 0.370 RESID 215 (L): CB 40.459 40.459 40.934 -0.475 RESID 215 (L): H 7.696 7.696 8.842 -1.146 RESID 216 (G): N 101.717 101.717 106.363 -4.646 RESID 216 (G): C 174.717 174.717 176.277 -1.560 RESID 216 (G): CA 47.445 47.445 47.311 0.134 RESID 216 (G): H 7.849 7.849 8.461 -0.612 RESID 217 (E): N 115.126 115.126 121.466 -6.340 RESID 217 (E): HA 4.021 4.021 3.990 0.031 RESID 217 (E): C 179.892 179.892 179.139 0.753 RESID 217 (E): CA 58.378 58.378 59.153 -0.775 RESID 217 (E): CB 28.933 28.933 29.765 -0.832 RESID 217 (E): H 7.572 7.572 7.523 0.049 RESID 218 (M): N 123.032 123.032 117.959 5.073 RESID 218 (M): HA 3.993 3.993 4.501 -0.508 RESID 218 (M): C 177.036 177.036 178.230 -1.194 RESID 218 (M): CA 58.596 58.596 58.103 0.493 RESID 218 (M): CB 32.582 32.582 32.639 -0.057 RESID 218 (M): H 7.495 7.495 7.624 -0.129 RESID 219 (Y): N 115.483 115.483 122.072 -6.589 RESID 219 (Y): HA 4.174 4.174 4.223 -0.049 RESID 219 (Y): C 176.350 176.350 177.433 -1.083 RESID 219 (Y): CA 56.530 56.530 60.115 -3.585 RESID 219 (Y): CB 35.854 35.854 38.346 -2.492 RESID 219 (Y): H 7.521 7.521 8.362 -0.841 RESID 220 (V): N 109.054 109.054 118.804 -9.750 RESID 220 (V): HA 4.022 4.022 4.047 -0.025 RESID 220 (V): C 176.266 176.266 177.292 -1.026 RESID 220 (V): CA 62.095 62.095 63.504 -1.409 RESID 220 (V): CB 32.980 32.980 32.462 0.518 RESID 220 (V): H 6.817 6.817 7.473 -0.656 RESID 221 (S): N 115.276 115.276 114.798 0.478 RESID 221 (S): HA 4.368 4.368 4.245 0.123 RESID 221 (S): C 174.071 174.071 174.670 -0.599 RESID 221 (S): CA 59.950 59.950 60.776 -0.826 RESID 221 (S): CB 63.608 63.608 63.481 0.127 RESID 221 (S): H 8.278 8.278 8.062 0.216 RESID 222 (D): N 122.686 122.686 121.567 1.119 RESID 222 (D): HA 4.962 4.962 4.842 0.120 RESID 222 (D): C 176.246 176.246 176.396 -0.150 RESID 222 (D): CA 52.489 52.489 54.426 -1.937 RESID 222 (D): CB 41.604 41.604 41.796 -0.192 RESID 222 (D): H 8.238 8.238 7.753 0.485 RESID 223 (E): N 124.836 124.836 123.902 0.934 RESID 223 (E): HA 4.306 4.306 3.957 0.349 RESID 223 (E): C 177.201 177.201 178.267 -1.066 RESID 223 (E): CA 58.566 58.566 59.825 -1.259 RESID 223 (E): CB 29.326 29.326 29.751 -0.425 RESID 223 (E): H 8.932 8.932 8.989 -0.057 RESID 224 (R): N 117.537 117.537 117.559 -0.022 RESID 224 (R): HA 4.102 4.102 4.126 -0.024 RESID 224 (R): C 181.161 181.161 178.454 2.707 RESID 224 (R): CA 58.642 58.642 58.289 0.353 RESID 224 (R): CB 30.996 30.996 29.135 1.861 RESID 224 (R): H 8.429 8.429 8.583 -0.154 RESID 225 (F): N 116.733 116.733 119.404 -2.671 RESID 225 (F): HA 4.149 4.149 4.546 -0.397 RESID 225 (F): C 177.880 177.880 177.801 0.079 RESID 225 (F): CA 60.916 60.916 61.181 -0.265 RESID 225 (F): CB 39.728 39.728 38.871 0.857 RESID 225 (F): H 7.830 7.830 7.568 0.262 RESID 226 (T): N 116.162 116.162 116.068 0.094 RESID 226 (T): HA 3.637 3.637 4.025 -0.388 RESID 226 (T): C 176.142 176.142 176.348 -0.206 RESID 226 (T): CA 67.025 67.025 67.525 -0.500 RESID 226 (T): CB 68.865 68.865 68.827 0.038 RESID 226 (T): H 8.182 8.182 7.977 0.205 RESID 227 (R): N 115.469 115.469 121.067 -5.598 RESID 227 (R): HA 3.984 3.984 4.508 -0.524 RESID 227 (R): C 178.758 178.758 178.178 0.580 RESID 227 (R): CA 59.109 59.109 59.000 0.109 RESID 227 (R): CB 30.331 30.331 30.076 0.255 RESID 227 (R): H 8.388 8.388 8.565 -0.177 RESID 228 (N): N 116.518 116.518 117.441 -0.923 RESID 228 (N): HA 4.637 4.637 4.664 -0.027 RESID 228 (N): C 177.791 177.791 177.176 0.615 RESID 228 (N): CA 55.214 55.214 55.644 -0.430 RESID 228 (N): CB 38.118 38.118 38.251 -0.133 RESID 228 (N): H 6.883 6.883 7.744 -0.861 RESID 229 (I): N 122.529 122.529 120.032 2.497 RESID 229 (I): HA 3.824 3.824 3.915 -0.091 RESID 229 (I): C 178.564 178.564 177.647 0.917 RESID 229 (I): CA 65.206 65.206 64.584 0.622 RESID 229 (I): CB 39.514 39.514 38.414 1.100 RESID 229 (I): H 8.636 8.636 7.725 0.911 RESID 230 (D): N 118.458 118.458 120.001 -1.543 RESID 230 (D): HA 4.686 4.686 4.460 0.226 RESID 230 (D): C 177.491 177.491 178.084 -0.593 RESID 230 (D): CA 55.594 55.594 56.203 -0.609 RESID 230 (D): CB 38.864 38.864 39.843 -0.979 RESID 230 (D): H 8.866 8.866 8.748 0.118 RESID 231 (A): N 123.132 123.132 122.137 0.995 RESID 231 (A): HA 4.053 4.053 4.083 -0.030 RESID 231 (A): C 179.554 179.554 178.477 1.077 RESID 231 (A): CA 54.925 54.925 54.483 0.442 RESID 231 (A): CB 18.199 18.199 17.935 0.264 RESID 231 (A): H 7.074 7.074 7.651 -0.577 RESID 232 (A): N 116.232 116.232 118.866 -2.634 RESID 232 (A): HA 4.203 4.203 4.283 -0.080 RESID 232 (A): C 178.208 178.208 177.080 1.128 RESID 232 (A): CA 53.686 53.686 52.588 1.098 RESID 232 (A): CB 19.446 19.446 20.080 -0.634 RESID 232 (A): H 7.505 7.505 7.672 -0.167 RESID 233 (K): N 116.503 116.503 118.281 -1.778 RESID 233 (K): HA 4.464 4.464 4.736 -0.272 RESID 233 (K): CA 54.363 54.363 53.503 0.860 RESID 233 (K): CB 34.836 34.836 33.311 1.525 RESID 233 (K): H 6.678 6.678 7.753 -1.075 RESID 234 (P): HA 4.277 4.277 4.225 0.052 RESID 234 (P): C 177.398 177.398 177.698 -0.300 RESID 234 (P): CA 64.067 64.067 64.641 -0.574 RESID 234 (P): CB 31.749 31.749 31.952 -0.203 RESID 235 (G): N 112.543 112.543 111.121 1.422 RESID 235 (G): C 174.848 174.848 175.918 -1.070 RESID 235 (G): CA 45.098 45.098 45.340 -0.242 RESID 235 (G): H 8.705 8.705 8.406 0.299 RESID 236 (L): N 126.659 126.659 123.383 3.276 RESID 236 (L): HA 4.270 4.270 4.158 0.112 RESID 236 (L): C 177.242 177.242 178.102 -0.860 RESID 236 (L): CA 57.890 57.890 57.587 0.303 RESID 236 (L): CB 41.658 41.658 41.561 0.097 RESID 236 (L): H 7.919 7.919 8.150 -0.231 RESID 237 (A): N 126.005 126.005 120.646 5.359 RESID 237 (A): HA 3.745 3.745 3.742 0.003 RESID 237 (A): C 179.077 179.077 178.884 0.193 RESID 237 (A): CA 56.464 56.464 55.043 1.421 RESID 237 (A): CB 17.932 17.932 17.506 0.426 RESID 237 (A): H 10.901 10.901 8.585 2.316 RESID 238 (A): N 118.189 118.189 120.947 -2.758 RESID 238 (A): HA 3.764 3.764 3.960 -0.196 RESID 238 (A): C 178.967 178.967 178.730 0.237 RESID 238 (A): CA 54.549 54.549 54.343 0.206 RESID 238 (A): CB 17.675 17.675 18.458 -0.783 RESID 238 (A): H 8.168 8.168 7.712 0.456 RESID 239 (Y): N 121.259 121.259 120.560 0.699 RESID 239 (Y): HA 4.073 4.073 4.135 -0.062 RESID 239 (Y): C 177.802 177.802 177.487 0.315 RESID 239 (Y): CA 62.144 62.144 61.751 0.393 RESID 239 (Y): CB 39.874 39.874 38.436 1.438 RESID 239 (Y): H 7.940 7.940 7.599 0.341 RESID 240 (M): N 116.383 116.383 118.635 -2.252 RESID 240 (M): HA 3.300 3.300 3.944 -0.644 RESID 240 (M): C 177.926 177.926 178.224 -0.298 RESID 240 (M): CA 60.325 60.325 59.649 0.676 RESID 240 (M): CB 33.236 33.236 32.196 1.040 RESID 240 (M): H 9.169 9.169 8.475 0.694 RESID 241 (R): N 118.201 118.201 120.418 -2.217 RESID 241 (R): HA 3.397 3.397 4.004 -0.607 RESID 241 (R): C 178.188 178.188 178.479 -0.291 RESID 241 (R): CA 60.728 60.728 59.589 1.139 RESID 241 (R): CB 28.104 28.104 29.669 -1.565 RESID 241 (R): H 8.479 8.479 7.585 0.894 RESID 242 (D): N 119.314 119.314 118.529 0.785 RESID 242 (D): HA 4.165 4.165 4.364 -0.199 RESID 242 (D): C 178.707 178.707 178.130 0.577 RESID 242 (D): CA 57.489 57.489 57.007 0.482 RESID 242 (D): CB 39.827 39.827 40.492 -0.665 RESID 242 (D): H 8.016 8.016 8.175 -0.159 RESID 243 (A): N 127.195 127.195 123.695 3.500 RESID 243 (A): HA 4.399 4.399 4.189 0.210 RESID 243 (A): C 179.891 179.891 179.760 0.131 RESID 243 (A): CA 54.946 54.946 54.495 0.451 RESID 243 (A): CB 19.100 19.100 18.600 0.500 RESID 243 (A): H 8.620 8.620 8.042 0.578 RESID 244 (I): N 120.697 120.697 119.982 0.715 RESID 244 (I): HA 3.540 3.540 3.422 0.118 RESID 244 (I): C 179.591 179.591 177.233 2.358 RESID 244 (I): CA 65.737 65.737 63.659 2.078 RESID 244 (I): CB 37.579 37.579 37.952 -0.373 RESID 244 (I): H 8.871 8.871 8.386 0.485 RESID 245 (L): N 121.753 121.753 120.454 1.299 RESID 245 (L): HA 3.987 3.987 3.808 0.179 RESID 245 (L): C 179.065 179.065 178.501 0.564 RESID 245 (L): CA 58.462 58.462 57.846 0.616 RESID 245 (L): CB 41.173 41.173 41.658 -0.485 RESID 245 (L): H 8.311 8.311 8.005 0.306 RESID 246 (A): N 121.174 121.174 120.168 1.006 RESID 246 (A): HA 4.081 4.081 3.847 0.234 RESID 246 (A): C 180.864 180.864 179.260 1.604 RESID 246 (A): CA 55.306 55.306 55.080 0.226 RESID 246 (A): CB 16.939 16.939 18.041 -1.102 RESID 246 (A): H 8.100 8.100 7.874 0.226 RESID 247 (N): N 117.391 117.391 117.273 0.118 RESID 247 (N): HA 4.582 4.582 4.324 0.258 RESID 247 (N): C 177.205 177.205 177.231 -0.026 RESID 247 (N): CA 56.362 56.362 55.861 0.501 RESID 247 (N): CB 40.264 40.264 38.271 1.993 RESID 247 (N): H 8.948 8.948 7.666 1.282 RESID 248 (A): N 124.544 124.544 120.112 4.432 RESID 248 (A): HA 3.917 3.917 3.989 -0.072 RESID 248 (A): C 180.931 180.931 178.813 2.118 RESID 248 (A): CA 55.851 55.851 54.314 1.537 RESID 248 (A): CB 17.991 17.991 18.680 -0.689 RESID 248 (A): H 8.432 8.432 7.568 0.864 RESID 249 (V): N 120.469 120.469 116.974 3.495 RESID 249 (V): HA 3.575 3.575 3.590 -0.015 RESID 249 (V): C 179.608 179.608 178.400 1.208 RESID 249 (V): CA 66.636 66.636 66.073 0.563 RESID 249 (V): CB 31.449 31.449 31.822 -0.373 RESID 249 (V): H 8.214 8.214 7.475 0.739 RESID 250 (R): N 116.667 116.667 116.440 0.227 RESID 250 (R): HA 4.269 4.269 4.213 0.056 RESID 250 (R): C 176.251 176.251 177.261 -1.010 RESID 250 (R): CA 57.938 57.938 56.498 1.440 RESID 250 (R): CB 28.897 28.897 29.775 -0.878 RESID 250 (R): H 7.583 7.583 7.488 0.095 RESID 251 (H): N 115.928 115.928 114.901 1.027 RESID 251 (H): HA 4.472 4.472 4.587 -0.115 RESID 251 (H): C 173.245 173.245 174.797 -1.552 RESID 251 (H): CA 56.667 56.667 55.344 1.323 RESID 251 (H): CB 28.543 28.543 29.316 -0.773 RESID 251 (H): H 7.163 7.163 7.725 -0.562 RESID 252 (T): N 118.280 118.280 115.372 2.908 RESID 252 (T): HA 4.517 4.517 4.618 -0.101 RESID 252 (T): CA 60.673 60.673 58.720 1.953 RESID 252 (T): CB 70.034 70.034 69.731 0.303 RESID 252 (T): H 7.449 7.449 7.234 0.215 N HA C CA CB H RESID 113 (N): -2.055 -0.096 0.225 -0.046 -0.906 -0.046 RESID 114 (L): -2.127 0.120 1.089 -0.254 0.910 0.042 RESID 115 (T): 1.055 -0.124 ----- 1.727 -1.673 1.175 RESID 116 (P): ----- 0.091 0.574 0.463 -0.034 ----- RESID 117 (E): 0.980 0.004 0.459 1.165 -0.460 -0.141 RESID 118 (E): 0.954 -0.416 -0.414 0.420 2.240 -0.108 RESID 119 (K): -2.974 -0.495 -1.162 0.657 0.242 -0.143 RESID 120 (F): -2.097 0.300 ----- -1.389 -0.158 -0.090 RESID 121 (E): 0.847 -0.308 -0.470 0.362 -0.291 0.132 RESID 122 (V): -4.416 -0.408 1.549 1.730 -0.285 -0.663 RESID 123 (F): -2.528 -0.188 2.035 0.145 -1.054 -0.138 RESID 124 (G): 1.227 ----- 0.037 0.273 ----- 0.094 RESID 125 (D): 9.081 -0.156 1.123 -0.627 -0.013 0.182 RESID 126 (F): -0.376 -0.365 -0.437 0.331 0.719 0.005 RESID 127 (D): -3.252 0.198 ----- -1.091 -0.659 -0.186 RESID 128 (P): ----- -0.462 1.416 -1.536 0.319 ----- RESID 129 (D): -1.154 -0.020 -0.250 -0.548 0.206 -0.822 RESID 130 (Q): -1.139 -0.052 -1.796 -1.258 0.023 -1.231 RESID 131 (Y): -3.842 0.367 -3.094 -1.012 2.116 -0.324 RESID 132 (E): -2.097 -0.110 -0.152 0.382 0.884 -1.514 RESID 133 (E): 0.706 0.050 -1.195 -0.130 -0.719 0.917 RESID 134 (E): 2.453 -0.147 -1.453 0.125 -0.810 0.407 RESID 135 (V): -0.453 -0.597 -0.087 -0.683 0.196 -0.151 RESID 136 (R): -2.383 -0.833 1.066 -0.375 -0.504 -0.419 RESID 137 (E): 2.339 -0.364 -0.030 0.655 -0.155 0.527 RESID 138 (R): -2.714 -0.209 1.460 0.193 -0.155 0.184 RESID 139 (W): -1.634 0.215 -0.084 -1.667 -2.113 0.356 RESID 140 (G): 1.215 ----- -0.559 0.125 ----- -0.167 RESID 141 (N): 1.415 0.333 1.508 -0.654 -0.743 -0.125 RESID 142 (T): -4.349 0.201 0.834 0.348 2.928 -0.125 RESID 143 (D): -3.597 0.216 1.010 0.214 0.327 0.203 RESID 144 (A): 0.251 0.466 1.099 0.426 0.205 0.408 RESID 145 (Y): -1.510 0.078 0.084 2.655 1.821 0.772 RESID 146 (R): 0.920 0.259 0.847 0.532 0.358 -0.097 RESID 147 (Q): 0.517 -0.026 0.825 0.449 0.899 0.924 RESID 148 (S): -0.238 0.720 1.528 -0.353 0.781 1.006 RESID 149 (K): 5.718 0.052 -0.455 0.280 0.038 0.769 RESID 150 (E): -1.345 0.041 0.536 -0.351 0.059 -0.361 RESID 151 (K): 2.424 -0.256 0.221 0.884 0.667 0.330 RESID 152 (T): -9.006 0.846 ----- -1.817 1.224 0.148 RESID 153 (A): 0.299 0.069 0.226 0.410 0.287 -0.194 RESID 154 (S): -3.622 0.152 0.046 -0.364 ----- -0.357 RESID 155 (Y): 1.043 0.772 1.980 -2.938 -1.513 -0.562 RESID 156 (T): -0.610 0.149 0.041 0.776 1.097 1.719 RESID 157 (K): -0.002 -0.269 -1.235 1.030 -0.582 0.555 RESID 158 (E): -2.655 0.082 1.007 0.210 0.450 -0.353 RESID 159 (D): 0.276 -0.016 -1.111 0.648 0.617 -0.862 RESID 160 (W): -2.706 0.119 -0.501 0.911 0.390 0.282 RESID 161 (Q): -1.241 -0.128 -0.827 -0.036 0.764 0.014 RESID 162 (R): -0.057 -0.026 -0.704 1.284 -0.692 -0.256 RESID 163 (I): -1.181 -0.456 1.237 0.656 0.272 0.138 RESID 164 (Q): 2.889 0.449 0.280 -0.763 1.659 -0.136 RESID 165 (D): 3.391 0.112 1.853 0.083 -1.329 0.364 RESID 166 (E): 1.144 -0.027 1.757 -0.013 -0.076 0.534 RESID 167 (A): 1.655 0.436 1.548 -0.392 0.152 0.099 RESID 168 (D): 0.974 0.284 0.595 -0.197 0.261 0.655 RESID 169 (E): -0.262 0.088 0.115 0.061 -0.559 0.049 RESID 170 (L): 1.954 0.238 0.431 0.497 0.001 -0.479 RESID 171 (T): 2.348 0.230 -0.611 1.548 0.123 0.799 RESID 172 (R): -2.641 -0.004 0.805 0.249 -0.077 -0.334 RESID 173 (R): 1.979 -0.177 0.735 0.523 0.851 0.125 RESID 174 (F): -1.120 -0.029 0.186 4.187 2.370 0.606 RESID 175 (V): -1.948 -0.460 -1.144 1.017 0.468 0.102 RESID 176 (A): -2.328 0.029 2.575 -0.059 -0.883 0.041 RESID 177 (L): 5.794 -0.461 0.472 1.366 -0.688 -0.420 RESID 178 (M): -1.449 -0.235 2.780 0.511 1.160 -0.339 RESID 179 (D): 0.956 -0.032 0.727 0.303 -0.214 0.618 RESID 180 (A): 0.690 -0.137 -0.127 0.711 0.972 -0.113 RESID 181 (G): -0.680 ----- 0.712 -0.342 ----- 0.166 RESID 182 (E): -1.462 0.027 ----- 0.532 -1.975 0.149 RESID 183 (P): ----- 0.202 0.218 0.019 0.282 ----- RESID 184 (A): 2.770 -0.411 -4.192 0.499 1.000 0.599 RESID 185 (D): -9.012 -0.167 1.114 -2.822 -1.653 -1.061 RESID 186 (S): -2.089 -0.133 -0.218 0.238 1.460 0.254 RESID 187 (E): -0.523 -0.352 -0.394 0.319 -0.219 0.140 RESID 188 (G): -3.859 ----- 1.329 0.107 ----- 0.937 RESID 189 (A): 1.752 0.056 0.300 0.690 -0.341 -0.127 RESID 190 (M): 0.422 -0.061 0.982 1.877 0.949 -0.004 RESID 191 (D): 0.331 -0.144 0.629 0.471 -0.778 0.603 RESID 192 (A): 1.459 -0.275 -0.690 0.336 -2.332 0.115 RESID 193 (A): -0.266 0.347 -0.260 0.315 0.235 0.630 RESID 194 (E): 3.218 0.437 -0.156 -1.262 -2.049 0.980 RESID 195 (D): 1.641 0.033 1.642 -0.068 -1.470 0.322 RESID 196 (H): 4.430 -0.080 -0.114 1.219 1.269 0.547 RESID 197 (R): 4.210 -1.212 -0.529 1.489 1.017 -0.351 RESID 198 (Q): -5.051 -0.245 0.581 -0.408 -0.763 -0.346 RESID 199 (G): 3.337 ----- -0.761 0.835 ----- 0.210 RESID 200 (I): 0.559 -0.221 1.228 1.204 -1.615 -0.117 RESID 201 (A): 0.074 0.381 0.365 -1.194 -0.664 -0.016 RESID 202 (R): -1.516 -0.198 -0.093 -0.418 1.076 0.281 RESID 203 (N): -3.473 -0.059 0.295 -0.962 1.331 -0.286 RESID 204 (H): 3.648 -0.172 -1.468 1.552 1.014 0.889 RESID 205 (Y): -1.785 -0.382 -0.044 0.450 -0.707 0.030 RESID 206 (D): -3.267 -0.532 0.306 2.319 0.217 -0.174 RESID 207 (C): 4.058 -0.144 -1.241 1.278 -3.832 -0.344 RESID 208 (G): 4.316 ----- 0.205 -0.133 ----- -0.061 RESID 209 (Y): -2.031 -0.784 1.008 9.882 0.187 0.206 RESID 210 (E): -1.942 0.094 0.301 0.549 -0.992 0.526 RESID 211 (M): 4.061 -0.175 ----- -0.986 0.190 -0.273 RESID 212 (H): 1.526 0.005 0.487 -0.014 3.809 0.139 RESID 213 (T): -7.515 -0.120 0.146 -1.592 -0.251 0.421 RESID 214 (C): -0.132 -0.190 ----- -0.144 ----- -0.556 RESID 215 (L): 0.236 -0.477 -2.374 0.370 -0.475 -1.146 RESID 216 (G): -4.646 ----- -1.560 0.134 ----- -0.612 RESID 217 (E): -6.340 0.031 0.753 -0.775 -0.832 0.049 RESID 218 (M): 5.073 -0.508 -1.194 0.493 -0.057 -0.129 RESID 219 (Y): -6.589 -0.049 -1.083 -3.585 -2.492 -0.841 RESID 220 (V): -9.750 -0.025 -1.026 -1.409 0.518 -0.656 RESID 221 (S): 0.478 0.123 -0.599 -0.826 0.127 0.216 RESID 222 (D): 1.119 0.120 -0.150 -1.937 -0.192 0.485 RESID 223 (E): 0.934 0.349 -1.066 -1.259 -0.425 -0.057 RESID 224 (R): -0.022 -0.024 2.707 0.353 1.861 -0.154 RESID 225 (F): -2.671 -0.397 0.079 -0.265 0.857 0.262 RESID 226 (T): 0.094 -0.388 -0.206 -0.500 0.038 0.205 RESID 227 (R): -5.598 -0.524 0.580 0.109 0.255 -0.177 RESID 228 (N): -0.923 -0.027 0.615 -0.430 -0.133 -0.861 RESID 229 (I): 2.497 -0.091 0.917 0.622 1.100 0.911 RESID 230 (D): -1.543 0.226 -0.593 -0.609 -0.979 0.118 RESID 231 (A): 0.995 -0.030 1.077 0.442 0.264 -0.577 RESID 232 (A): -2.634 -0.080 1.128 1.098 -0.634 -0.167 RESID 233 (K): -1.778 -0.272 ----- 0.860 1.525 -1.075 RESID 234 (P): ----- 0.052 -0.300 -0.574 -0.203 ----- RESID 235 (G): 1.422 ----- -1.070 -0.242 ----- 0.299 RESID 236 (L): 3.276 0.112 -0.860 0.303 0.097 -0.231 RESID 237 (A): 5.359 0.003 0.193 1.421 0.426 2.316 RESID 238 (A): -2.758 -0.196 0.237 0.206 -0.783 0.456 RESID 239 (Y): 0.699 -0.062 0.315 0.393 1.438 0.341 RESID 240 (M): -2.252 -0.644 -0.298 0.676 1.040 0.694 RESID 241 (R): -2.217 -0.607 -0.291 1.139 -1.565 0.894 RESID 242 (D): 0.785 -0.199 0.577 0.482 -0.665 -0.159 RESID 243 (A): 3.500 0.210 0.131 0.451 0.500 0.578 RESID 244 (I): 0.715 0.118 2.358 2.078 -0.373 0.485 RESID 245 (L): 1.299 0.179 0.564 0.616 -0.485 0.306 RESID 246 (A): 1.006 0.234 1.604 0.226 -1.102 0.226 RESID 247 (N): 0.118 0.258 -0.026 0.501 1.993 1.282 RESID 248 (A): 4.432 -0.072 2.118 1.537 -0.689 0.864 RESID 249 (V): 3.495 -0.015 1.208 0.563 -0.373 0.739 RESID 250 (R): 0.227 0.056 -1.010 1.440 -0.878 0.095 RESID 251 (H): 1.027 -0.115 -1.552 1.323 -0.773 -0.562 RESID 252 (T): 2.908 -0.101 ----- 1.953 0.303 0.215 DATA CS_STAT_INFO N RMS: 3.033 ppm Count: 137 Average Difference: 0.246 +/- 3.034 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 149 Average Difference: 0.058 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.111 ppm Count: 132 Average Difference: -0.195 +/- 1.097 ppm DATA CS_STAT_INFO CA RMS: 1.344 ppm Count: 141 Average Difference: -0.265 +/- 1.322 ppm DATA CS_STAT_INFO CB RMS: 1.093 ppm Count: 131 Average Difference: -0.035 +/- 1.097 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 137 Average Difference: -0.099 +/- 0.562 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 112 (I): N 120.180 120.180 122.153 -1.973 RESID 112 (I): HA 4.320 4.320 4.205 0.115 RESID 112 (I): C 176.436 176.436 176.365 0.071 RESID 112 (I): CA 61.350 61.350 61.757 -0.407 RESID 112 (I): CB 38.688 38.688 36.912 1.776 RESID 112 (I): H 8.735 8.735 8.667 0.068 RESID 113 (N): N 125.593 125.593 128.131 -2.538 RESID 113 (N): HA 4.915 4.915 4.975 -0.060 RESID 113 (N): C 174.326 174.326 174.099 0.227 RESID 113 (N): CA 52.993 52.993 53.150 -0.157 RESID 113 (N): CB 37.402 37.402 38.338 -0.936 RESID 113 (N): H 8.939 8.939 8.997 -0.058 RESID 114 (L): N 120.224 120.224 122.372 -2.148 RESID 114 (L): HA 4.943 4.943 4.737 0.206 RESID 114 (L): C 176.954 176.954 175.540 1.414 RESID 114 (L): CA 53.421 53.421 53.877 -0.456 RESID 114 (L): CB 46.761 46.761 46.420 0.341 RESID 114 (L): H 7.667 7.667 7.672 -0.005 RESID 115 (T): N 114.226 114.226 112.245 1.981 RESID 115 (T): HA 4.661 4.661 4.670 -0.009 RESID 115 (T): CA 60.696 60.696 58.425 2.272 RESID 115 (T): CB 67.843 67.843 69.300 -1.458 RESID 115 (T): H 9.357 9.357 8.248 1.109 RESID 116 (P): HA 4.150 4.150 3.949 0.201 RESID 116 (P): C 179.425 179.425 178.811 0.614 RESID 116 (P): CA 66.423 66.423 65.998 0.425 RESID 116 (P): CB 31.661 31.661 31.760 -0.099 RESID 117 (E): N 116.894 116.894 115.578 1.316 RESID 117 (E): HA 4.117 4.117 4.246 -0.129 RESID 117 (E): C 179.580 179.580 179.048 0.532 RESID 117 (E): CA 60.388 60.388 59.171 1.217 RESID 117 (E): CB 28.810 28.810 29.269 -0.459 RESID 117 (E): H 8.731 8.731 8.769 -0.038 RESID 118 (E): N 120.845 120.845 119.804 1.041 RESID 118 (E): HA 4.011 4.011 4.218 -0.207 RESID 118 (E): C 178.520 178.520 178.563 -0.043 RESID 118 (E): CA 58.955 58.955 58.212 0.744 RESID 118 (E): CB 31.576 31.576 29.020 2.556 RESID 118 (E): H 7.779 7.779 7.650 0.129 RESID 119 (K): N 117.419 117.419 120.627 -3.208 RESID 119 (K): HA 3.741 3.741 4.063 -0.322 RESID 119 (K): C 178.034 178.034 178.954 -0.920 RESID 119 (K): CA 60.446 60.446 59.830 0.616 RESID 119 (K): CB 32.524 32.524 32.090 0.434 RESID 119 (K): H 8.723 8.723 8.555 0.168 RESID 120 (F): N 117.618 117.618 116.558 1.060 RESID 120 (F): HA 4.662 4.662 4.421 0.241 RESID 120 (F): CA 60.444 60.444 60.323 0.121 RESID 120 (F): CB 38.788 38.788 38.109 0.679 RESID 120 (F): H 7.819 7.819 7.424 0.395 RESID 121 (E): N 119.300 119.300 119.025 0.275 RESID 121 (E): HA 3.793 3.793 4.065 -0.272 RESID 121 (E): C 177.602 177.602 178.154 -0.552 RESID 121 (E): CA 59.453 59.453 59.321 0.132 RESID 121 (E): CB 29.815 29.815 29.437 0.378 RESID 121 (E): H 7.898 7.898 7.694 0.204 RESID 122 (V): N 112.645 112.645 117.423 -4.778 RESID 122 (V): HA 3.939 3.939 3.963 -0.024 RESID 122 (V): C 177.072 177.072 176.732 0.340 RESID 122 (V): CA 64.288 64.288 64.102 0.186 RESID 122 (V): CB 33.050 33.050 32.648 0.402 RESID 122 (V): H 7.668 7.668 7.551 0.117 RESID 123 (F): N 116.335 116.335 117.929 -1.594 RESID 123 (F): HA 5.020 5.020 4.643 0.377 RESID 123 (F): C 177.796 177.796 177.143 0.653 RESID 123 (F): CA 56.368 56.368 59.195 -2.827 RESID 123 (F): CB 40.644 40.644 39.952 0.692 RESID 123 (F): H 8.632 8.632 8.974 -0.342 RESID 124 (G): N 112.227 112.227 109.523 2.704 RESID 124 (G): C 174.159 174.159 175.293 -1.134 RESID 124 (G): CA 46.478 46.478 47.591 -1.113 RESID 124 (G): H 7.974 7.974 8.447 -0.473 RESID 125 (D): N 124.513 124.513 120.575 3.938 RESID 125 (D): HA 4.613 4.613 5.013 -0.400 RESID 125 (D): C 175.890 175.890 175.422 0.468 RESID 125 (D): CA 54.541 54.541 54.503 0.038 RESID 125 (D): CB 40.610 40.610 43.675 -3.065 RESID 125 (D): H 8.650 8.650 8.984 -0.334 RESID 126 (F): N 121.949 121.949 122.982 -1.033 RESID 126 (F): HA 4.152 4.152 4.541 -0.389 RESID 126 (F): C 173.533 173.533 173.719 -0.186 RESID 126 (F): CA 58.831 58.831 58.725 0.106 RESID 126 (F): CB 39.973 39.973 39.862 0.111 RESID 126 (F): H 7.640 7.640 7.934 -0.294 RESID 127 (D): N 125.341 125.341 127.622 -2.281 RESID 127 (D): HA 4.908 4.908 4.511 0.397 RESID 127 (D): CA 48.718 48.718 49.166 -0.448 RESID 127 (D): CB 41.151 41.151 42.748 -1.597 RESID 127 (D): H 7.764 7.764 8.009 -0.245 RESID 128 (P): HA 3.722 3.722 3.900 -0.178 RESID 128 (P): C 179.160 179.160 178.097 1.063 RESID 128 (P): CA 63.531 63.531 64.790 -1.259 RESID 128 (P): CB 32.580 32.580 32.135 0.446 RESID 129 (D): N 117.916 117.916 119.856 -1.940 RESID 129 (D): HA 4.352 4.352 4.219 0.133 RESID 129 (D): C 178.271 178.271 178.220 0.051 RESID 129 (D): CA 56.905 56.905 57.271 -0.366 RESID 129 (D): CB 39.712 39.712 40.103 -0.391 RESID 129 (D): H 7.758 7.758 7.813 -0.055 RESID 130 (Q): N 116.475 116.475 117.504 -1.029 RESID 130 (Q): HA 3.827 3.827 4.009 -0.182 RESID 130 (Q): C 176.033 176.033 178.692 -2.659 RESID 130 (Q): CA 57.050 57.050 58.236 -1.186 RESID 130 (Q): CB 27.825 27.825 28.264 -0.439 RESID 130 (Q): H 7.015 7.015 8.605 -1.590 RESID 131 (Y): N 114.293 114.293 117.368 -3.075 RESID 131 (Y): HA 4.716 4.716 4.314 0.402 RESID 131 (Y): C 174.868 174.868 178.034 -3.166 RESID 131 (Y): CA 57.346 57.346 57.921 -0.575 RESID 131 (Y): CB 39.648 39.648 37.319 2.329 RESID 131 (Y): H 6.769 6.769 7.124 -0.355 RESID 132 (E): N 119.006 119.006 121.229 -2.223 RESID 132 (E): HA 3.928 3.928 4.016 -0.088 RESID 132 (E): C 178.378 178.378 178.681 -0.303 RESID 132 (E): CA 60.171 60.171 60.184 -0.012 RESID 132 (E): CB 30.065 30.065 29.547 0.518 RESID 132 (E): H 6.833 6.833 8.487 -1.654 RESID 133 (E): N 119.319 119.319 118.565 0.754 RESID 133 (E): HA 4.022 4.022 3.974 0.048 RESID 133 (E): C 177.728 177.728 178.643 -0.915 RESID 133 (E): CA 59.325 59.325 59.164 0.161 RESID 133 (E): CB 28.294 28.294 29.040 -0.746 RESID 133 (E): H 8.611 8.611 7.720 0.891 RESID 134 (E): N 122.908 122.908 120.375 2.533 RESID 134 (E): HA 3.826 3.826 3.954 -0.128 RESID 134 (E): C 177.780 177.780 178.718 -0.938 RESID 134 (E): CA 59.062 59.062 58.958 0.104 RESID 134 (E): CB 28.532 28.532 29.574 -1.042 RESID 134 (E): H 8.094 8.094 7.511 0.583 RESID 135 (V): N 118.079 118.079 119.738 -1.659 RESID 135 (V): HA 3.342 3.342 3.390 -0.048 RESID 135 (V): C 177.633 177.633 177.249 0.384 RESID 135 (V): CA 65.657 65.657 65.515 0.142 RESID 135 (V): CB 31.449 31.449 31.369 0.080 RESID 135 (V): H 8.085 8.085 7.653 0.432 RESID 136 (R): N 117.865 117.865 120.329 -2.464 RESID 136 (R): HA 3.125 3.125 3.819 -0.694 RESID 136 (R): C 179.034 179.034 178.135 0.899 RESID 136 (R): CA 59.253 59.253 59.937 -0.684 RESID 136 (R): CB 29.856 29.856 30.103 -0.247 RESID 136 (R): H 7.456 7.456 7.572 -0.116 RESID 137 (E): N 120.727 120.727 117.599 3.128 RESID 137 (E): HA 3.714 3.714 4.093 -0.379 RESID 137 (E): C 178.690 178.690 178.552 0.138 RESID 137 (E): CA 59.274 59.274 58.475 0.799 RESID 137 (E): CB 29.360 29.360 29.469 -0.109 RESID 137 (E): H 8.517 8.517 7.673 0.844 RESID 138 (R): N 115.311 115.311 118.529 -3.218 RESID 138 (R): HA 3.567 3.567 3.866 -0.299 RESID 138 (R): C 178.897 178.897 177.882 1.015 RESID 138 (R): CA 58.754 58.754 58.597 0.157 RESID 138 (R): CB 29.960 29.960 30.229 -0.269 RESID 138 (R): H 8.090 8.090 7.399 0.691 RESID 139 (W): N 114.241 114.241 116.803 -2.562 RESID 139 (W): HA 5.078 5.078 4.848 0.230 RESID 139 (W): C 177.169 177.169 177.897 -0.728 RESID 139 (W): CA 56.174 56.174 57.372 -1.198 RESID 139 (W): CB 28.194 28.194 29.789 -1.595 RESID 139 (W): H 7.805 7.805 8.232 -0.427 RESID 140 (G): N 110.185 110.185 109.699 0.486 RESID 140 (G): C 173.518 173.518 174.070 -0.552 RESID 140 (G): CA 46.717 46.717 46.787 -0.070 RESID 140 (G): H 7.639 7.639 7.991 -0.352 RESID 141 (N): N 116.211 116.211 114.798 1.413 RESID 141 (N): HA 5.069 5.069 4.835 0.234 RESID 141 (N): C 175.838 175.838 173.965 1.873 RESID 141 (N): CA 52.249 52.249 52.555 -0.306 RESID 141 (N): CB 38.104 38.104 39.030 -0.926 RESID 141 (N): H 8.387 8.387 8.258 0.129 RESID 142 (T): N 110.347 110.347 115.215 -4.868 RESID 142 (T): HA 4.704 4.704 4.523 0.181 RESID 142 (T): C 175.832 175.832 175.798 0.034 RESID 142 (T): CA 61.180 61.180 61.184 -0.004 RESID 142 (T): CB 72.857 72.857 70.445 2.412 RESID 142 (T): H 7.907 7.907 7.769 0.138 RESID 143 (D): N 123.392 123.392 127.220 -3.828 RESID 143 (D): HA 4.565 4.565 4.331 0.234 RESID 143 (D): C 178.225 178.225 177.205 1.020 RESID 143 (D): CA 57.387 57.387 56.964 0.423 RESID 143 (D): CB 40.346 40.346 40.067 0.279 RESID 143 (D): H 8.985 8.985 8.693 0.292 RESID 144 (A): N 122.309 122.309 122.567 -0.258 RESID 144 (A): HA 3.963 3.963 3.659 0.304 RESID 144 (A): C 179.688 179.688 178.906 0.782 RESID 144 (A): CA 55.136 55.136 54.350 0.786 RESID 144 (A): CB 17.566 17.566 17.292 0.274 RESID 144 (A): H 8.476 8.476 7.845 0.631 RESID 145 (Y): N 117.438 117.438 118.701 -1.263 RESID 145 (Y): HA 4.283 4.283 4.355 -0.072 RESID 145 (Y): C 177.433 177.433 177.514 -0.081 RESID 145 (Y): CA 62.243 62.243 60.737 1.506 RESID 145 (Y): CB 40.171 40.171 38.152 2.019 RESID 145 (Y): H 8.432 8.432 8.166 0.266 RESID 146 (R): N 119.518 119.518 116.918 2.600 RESID 146 (R): HA 3.847 3.847 3.728 0.119 RESID 146 (R): C 179.450 179.450 178.774 0.676 RESID 146 (R): CA 60.242 60.242 59.682 0.560 RESID 146 (R): CB 30.115 30.115 29.590 0.525 RESID 146 (R): H 7.787 7.787 7.766 0.021 RESID 147 (Q): N 118.457 118.457 118.476 -0.019 RESID 147 (Q): HA 4.101 4.101 4.063 0.038 RESID 147 (Q): C 178.807 178.807 178.277 0.530 RESID 147 (Q): CA 59.183 59.183 58.956 0.227 RESID 147 (Q): CB 28.878 28.878 28.356 0.522 RESID 147 (Q): H 8.960 8.960 7.751 1.209 RESID 148 (S): N 115.758 115.758 116.233 -0.475 RESID 148 (S): HA 4.979 4.979 4.181 0.798 RESID 148 (S): C 178.074 178.074 176.617 1.457 RESID 148 (S): CA 61.511 61.511 62.369 -0.858 RESID 148 (S): CB 63.392 63.392 62.726 0.666 RESID 148 (S): H 8.604 8.604 7.642 0.962 RESID 149 (K): N 125.190 125.190 121.243 3.947 RESID 149 (K): HA 4.022 4.022 3.908 0.114 RESID 149 (K): C 178.788 178.788 179.017 -0.229 RESID 149 (K): CA 58.707 58.707 59.582 -0.875 RESID 149 (K): CB 31.465 31.465 32.218 -0.753 RESID 149 (K): H 8.405 8.405 7.349 1.056 RESID 150 (E): N 118.050 118.050 119.224 -1.174 RESID 150 (E): HA 4.023 4.023 3.986 0.037 RESID 150 (E): C 179.065 179.065 178.729 0.336 RESID 150 (E): CA 58.880 58.880 59.227 -0.346 RESID 150 (E): CB 29.660 29.660 29.566 0.094 RESID 150 (E): H 7.509 7.509 7.802 -0.293 RESID 151 (K): N 118.439 118.439 115.393 3.046 RESID 151 (K): HA 3.782 3.782 4.066 -0.284 RESID 151 (K): C 178.865 178.865 178.507 0.358 RESID 151 (K): CA 59.365 59.365 58.085 1.280 RESID 151 (K): CB 32.923 32.923 32.327 0.597 RESID 151 (K): H 8.296 8.296 8.086 0.210 RESID 152 (T): N 106.470 106.470 115.658 -9.188 RESID 152 (T): HA 4.407 4.407 3.651 0.756 RESID 152 (T): CA 63.772 63.772 65.131 -1.359 RESID 152 (T): CB 70.040 70.040 68.629 1.411 RESID 152 (T): H 8.304 8.304 8.173 0.131 RESID 153 (A): N 123.491 123.491 123.065 0.426 RESID 153 (A): HA 4.252 4.252 4.158 0.094 RESID 153 (A): C 178.775 178.775 178.437 0.338 RESID 153 (A): CA 54.906 54.906 54.654 0.252 RESID 153 (A): CB 18.604 18.604 18.447 0.157 RESID 153 (A): H 7.318 7.318 7.496 -0.178 RESID 154 (S): N 108.783 108.783 111.990 -3.207 RESID 154 (S): HA 4.569 4.569 4.367 0.202 RESID 154 (S): C 174.926 174.926 174.703 0.223 RESID 154 (S): CA 57.983 57.983 59.045 -1.062 RESID 154 (S): H 7.295 7.295 7.588 -0.293 RESID 155 (Y): N 121.552 121.552 121.805 -0.253 RESID 155 (Y): HA 5.148 5.148 4.712 0.436 RESID 155 (Y): C 177.850 177.850 176.329 1.521 RESID 155 (Y): CA 54.351 54.351 56.409 -2.058 RESID 155 (Y): CB 36.657 36.657 37.931 -1.274 RESID 155 (Y): H 7.129 7.129 7.377 -0.248 RESID 156 (T): N 116.123 116.123 117.947 -1.824 RESID 156 (T): HA 4.817 4.817 4.675 0.142 RESID 156 (T): C 175.913 175.913 175.473 0.440 RESID 156 (T): CA 60.021 60.021 60.315 -0.294 RESID 156 (T): CB 72.051 72.051 71.625 0.426 RESID 156 (T): H 9.749 9.749 8.000 1.749 RESID 157 (K): N 121.193 121.193 123.174 -1.981 RESID 157 (K): HA 3.874 3.874 4.064 -0.190 RESID 157 (K): C 177.224 177.224 178.676 -1.452 RESID 157 (K): CA 61.575 61.575 60.840 0.735 RESID 157 (K): CB 31.986 31.986 32.391 -0.405 RESID 157 (K): H 9.322 9.322 8.863 0.459 RESID 158 (E): N 115.842 115.842 117.108 -1.266 RESID 158 (E): HA 4.015 4.015 3.991 0.024 RESID 158 (E): C 179.589 179.589 178.796 0.793 RESID 158 (E): CA 59.880 59.880 60.088 -0.208 RESID 158 (E): CB 28.939 28.939 28.560 0.379 RESID 158 (E): H 8.414 8.414 8.788 -0.374 RESID 159 (D): N 119.833 119.833 120.191 -0.358 RESID 159 (D): HA 4.145 4.145 4.196 -0.051 RESID 159 (D): C 177.210 177.210 178.279 -1.069 RESID 159 (D): CA 57.273 57.273 56.616 0.657 RESID 159 (D): CB 40.562 40.562 39.660 0.902 RESID 159 (D): H 7.341 7.341 7.358 -0.017 RESID 160 (W): N 117.696 117.696 120.988 -3.292 RESID 160 (W): HA 4.227 4.227 4.184 0.043 RESID 160 (W): C 178.283 178.283 178.320 -0.037 RESID 160 (W): CA 60.400 60.400 60.002 0.398 RESID 160 (W): CB 29.643 29.643 29.430 0.213 RESID 160 (W): H 7.892 7.892 7.469 0.423 RESID 161 (Q): N 118.386 118.386 119.489 -1.103 RESID 161 (Q): HA 3.841 3.841 3.831 0.010 RESID 161 (Q): C 177.368 177.368 178.011 -0.643 RESID 161 (Q): CA 58.701 58.701 59.094 -0.393 RESID 161 (Q): CB 28.879 28.879 28.314 0.565 RESID 161 (Q): H 8.665 8.665 8.556 0.109 RESID 162 (R): N 120.270 120.270 119.640 0.630 RESID 162 (R): HA 4.039 4.039 4.033 0.006 RESID 162 (R): C 178.441 178.441 179.052 -0.611 RESID 162 (R): CA 59.688 59.688 59.192 0.496 RESID 162 (R): CB 28.707 28.707 29.915 -1.208 RESID 162 (R): H 7.530 7.530 7.572 -0.042 RESID 163 (I): N 119.856 119.856 120.739 -0.883 RESID 163 (I): HA 3.272 3.272 3.672 -0.400 RESID 163 (I): C 179.233 179.233 178.015 1.218 RESID 163 (I): CA 65.686 65.686 65.026 0.660 RESID 163 (I): CB 38.278 38.278 37.928 0.350 RESID 163 (I): H 7.971 7.971 7.740 0.231 RESID 164 (Q): N 121.268 121.268 119.015 2.253 RESID 164 (Q): HA 4.266 4.266 3.910 0.356 RESID 164 (Q): C 178.794 178.794 178.768 0.026 RESID 164 (Q): CA 58.115 58.115 58.838 -0.723 RESID 164 (Q): CB 29.475 29.475 27.659 1.816 RESID 164 (Q): H 8.601 8.601 8.793 -0.192 RESID 165 (D): N 122.162 122.162 118.423 3.739 RESID 165 (D): HA 4.428 4.428 4.541 -0.113 RESID 165 (D): C 179.896 179.896 178.747 1.149 RESID 165 (D): CA 57.546 57.546 57.553 -0.007 RESID 165 (D): CB 39.524 39.524 40.210 -0.686 RESID 165 (D): H 8.711 8.711 8.561 0.150 RESID 166 (E): N 121.227 121.227 120.193 1.034 RESID 166 (E): HA 3.956 3.956 4.058 -0.102 RESID 166 (E): C 180.125 180.125 178.192 1.933 RESID 166 (E): CA 59.288 59.288 59.108 0.179 RESID 166 (E): CB 29.458 29.458 29.266 0.192 RESID 166 (E): H 8.566 8.566 7.673 0.893 RESID 167 (A): N 123.246 123.246 121.975 1.271 RESID 167 (A): HA 4.255 4.255 3.896 0.359 RESID 167 (A): C 180.675 180.675 179.768 0.907 RESID 167 (A): CA 55.207 55.207 55.251 -0.044 RESID 167 (A): CB 18.141 18.141 18.071 0.070 RESID 167 (A): H 7.929 7.929 7.826 0.103 RESID 168 (D): N 120.476 120.476 119.028 1.448 RESID 168 (D): HA 4.441 4.441 4.236 0.205 RESID 168 (D): C 178.499 178.499 178.716 -0.217 RESID 168 (D): CA 57.433 57.433 57.245 0.188 RESID 168 (D): CB 40.758 40.758 39.956 0.802 RESID 168 (D): H 8.670 8.670 8.148 0.522 RESID 169 (E): N 120.325 120.325 120.417 -0.092 RESID 169 (E): HA 4.041 4.041 4.015 0.026 RESID 169 (E): C 178.994 178.994 178.747 0.247 RESID 169 (E): CA 59.375 59.375 58.938 0.438 RESID 169 (E): CB 28.864 28.864 29.382 -0.518 RESID 169 (E): H 8.079 8.079 7.919 0.160 RESID 170 (L): N 120.582 120.582 118.476 2.106 RESID 170 (L): HA 4.131 4.131 3.833 0.298 RESID 170 (L): C 179.013 179.013 178.433 0.580 RESID 170 (L): CA 58.045 58.045 57.705 0.340 RESID 170 (L): CB 41.675 41.675 41.668 0.007 RESID 170 (L): H 7.615 7.615 8.085 -0.470 RESID 171 (T): N 118.834 118.834 115.871 2.963 RESID 171 (T): HA 4.036 4.036 3.778 0.258 RESID 171 (T): C 175.899 175.899 176.529 -0.630 RESID 171 (T): CA 68.163 68.163 66.928 1.235 RESID 171 (T): CB 68.338 68.338 68.562 -0.224 RESID 171 (T): H 8.815 8.815 7.866 0.949 RESID 172 (R): N 118.894 118.894 121.751 -2.857 RESID 172 (R): HA 3.885 3.885 3.899 -0.014 RESID 172 (R): C 179.660 179.660 178.881 0.779 RESID 172 (R): CA 60.269 60.269 60.131 0.138 RESID 172 (R): CB 29.990 29.990 30.092 -0.102 RESID 172 (R): H 8.249 8.249 8.446 -0.197 RESID 173 (R): N 120.681 120.681 118.706 1.975 RESID 173 (R): HA 4.030 4.030 4.184 -0.154 RESID 173 (R): C 179.645 179.645 178.997 0.648 RESID 173 (R): CA 59.615 59.615 59.163 0.452 RESID 173 (R): CB 30.566 30.566 29.724 0.842 RESID 173 (R): H 7.961 7.961 8.169 -0.208 RESID 174 (F): N 118.546 118.546 119.542 -0.996 RESID 174 (F): HA 4.292 4.292 4.362 -0.070 RESID 174 (F): C 178.154 178.154 178.209 -0.055 RESID 174 (F): CA 63.590 63.590 59.235 4.355 RESID 174 (F): CB 40.383 40.383 38.147 2.236 RESID 174 (F): H 8.548 8.548 7.886 0.662 RESID 175 (V): N 118.935 118.935 120.413 -1.478 RESID 175 (V): HA 3.373 3.373 3.536 -0.163 RESID 175 (V): C 177.099 177.099 177.554 -0.455 RESID 175 (V): CA 67.334 67.334 67.203 0.131 RESID 175 (V): CB 31.745 31.745 31.586 0.159 RESID 175 (V): H 8.770 8.770 8.628 0.142 RESID 176 (A): N 120.243 120.243 122.517 -2.274 RESID 176 (A): HA 4.162 4.162 4.155 0.007 RESID 176 (A): C 181.643 181.643 178.942 2.701 RESID 176 (A): CA 55.105 55.105 55.162 -0.057 RESID 176 (A): CB 17.765 17.765 18.619 -0.854 RESID 176 (A): H 7.967 7.967 7.965 0.002 RESID 177 (L): N 121.411 121.411 115.848 5.563 RESID 177 (L): HA 3.938 3.938 4.432 -0.494 RESID 177 (L): C 178.694 178.694 178.078 0.616 RESID 177 (L): CA 58.611 58.611 57.002 1.609 RESID 177 (L): CB 41.513 41.513 42.405 -0.892 RESID 177 (L): H 7.634 7.634 7.796 -0.162 RESID 178 (M): N 118.652 118.652 119.596 -0.944 RESID 178 (M): HA 3.564 3.564 3.768 -0.204 RESID 178 (M): C 181.569 181.569 178.591 2.978 RESID 178 (M): CA 59.718 59.718 59.289 0.429 RESID 178 (M): CB 33.450 33.450 32.295 1.155 RESID 178 (M): H 7.940 7.940 8.185 -0.245 RESID 179 (D): N 121.310 121.310 120.325 0.985 RESID 179 (D): HA 4.371 4.371 4.386 -0.015 RESID 179 (D): C 177.730 177.730 176.745 0.985 RESID 179 (D): CA 56.932 56.932 56.446 0.486 RESID 179 (D): CB 39.826 39.826 40.742 -0.916 RESID 179 (D): H 9.022 9.022 8.243 0.779 RESID 180 (A): N 120.199 120.199 120.108 0.091 RESID 180 (A): HA 4.357 4.357 4.325 0.032 RESID 180 (A): C 177.935 177.935 177.972 -0.037 RESID 180 (A): CA 52.276 52.276 51.721 0.555 RESID 180 (A): CB 19.028 19.028 18.461 0.567 RESID 180 (A): H 7.667 7.667 7.794 -0.127 RESID 181 (G): N 107.115 107.115 107.580 -0.465 RESID 181 (G): C 175.650 175.650 174.752 0.898 RESID 181 (G): CA 45.480 45.480 45.784 -0.304 RESID 181 (G): H 7.916 7.916 7.759 0.157 RESID 182 (E): N 120.055 120.055 121.158 -1.103 RESID 182 (E): HA 4.701 4.701 4.618 0.083 RESID 182 (E): CA 54.158 54.158 53.565 0.594 RESID 182 (E): CB 28.461 28.461 30.772 -2.311 RESID 182 (E): H 7.887 7.887 7.744 0.143 RESID 183 (P): HA 4.729 4.729 4.573 0.156 RESID 183 (P): C 177.156 177.156 176.755 0.401 RESID 183 (P): CA 62.595 62.595 62.695 -0.100 RESID 183 (P): CB 33.002 33.002 32.525 0.477 RESID 184 (A): N 124.966 124.966 122.188 2.778 RESID 184 (A): HA 3.372 3.372 3.738 -0.366 RESID 184 (A): C 173.383 173.383 177.429 -4.046 RESID 184 (A): CA 54.234 54.234 53.506 0.728 RESID 184 (A): CB 19.100 19.100 17.982 1.119 RESID 184 (A): H 9.082 9.082 8.391 0.691 RESID 185 (D): N 107.028 107.028 114.858 -7.830 RESID 185 (D): HA 4.474 4.474 4.687 -0.213 RESID 185 (D): C 176.790 176.790 176.018 0.772 RESID 185 (D): CA 50.914 50.914 52.544 -1.630 RESID 185 (D): CB 39.354 39.354 41.209 -1.855 RESID 185 (D): H 7.364 7.364 8.325 -0.961 RESID 186 (S): N 113.421 113.421 115.068 -1.647 RESID 186 (S): HA 4.328 4.328 4.448 -0.120 RESID 186 (S): C 174.699 174.699 175.517 -0.818 RESID 186 (S): CA 57.769 57.769 57.826 -0.057 RESID 186 (S): CB 65.781 65.781 64.864 0.917 RESID 186 (S): H 7.676 7.676 7.382 0.294 RESID 187 (E): N 121.832 121.832 123.174 -1.342 RESID 187 (E): HA 3.698 3.698 4.018 -0.320 RESID 187 (E): C 178.242 178.242 178.901 -0.659 RESID 187 (E): CA 60.525 60.525 60.275 0.250 RESID 187 (E): CB 29.271 29.271 29.201 0.070 RESID 187 (E): H 9.064 9.064 8.939 0.125 RESID 188 (G): N 103.385 103.385 106.379 -2.994 RESID 188 (G): C 176.865 176.865 175.416 1.449 RESID 188 (G): CA 47.142 47.142 46.712 0.430 RESID 188 (G): H 8.688 8.688 8.043 0.645 RESID 189 (A): N 125.710 125.710 124.906 0.804 RESID 189 (A): HA 4.040 4.040 4.100 -0.060 RESID 189 (A): C 179.646 179.646 179.428 0.218 RESID 189 (A): CA 55.511 55.511 54.822 0.689 RESID 189 (A): CB 18.211 18.211 18.493 -0.282 RESID 189 (A): H 7.716 7.716 7.298 0.418 RESID 190 (M): N 117.503 117.503 116.861 0.642 RESID 190 (M): HA 4.060 4.060 4.149 -0.089 RESID 190 (M): C 178.705 178.705 177.956 0.749 RESID 190 (M): CA 60.473 60.473 58.703 1.770 RESID 190 (M): CB 33.599 33.599 32.346 1.254 RESID 190 (M): H 8.569 8.569 8.703 -0.134 RESID 191 (D): N 119.826 119.826 120.246 -0.420 RESID 191 (D): HA 4.276 4.276 4.769 -0.493 RESID 191 (D): C 178.528 178.528 178.450 0.078 RESID 191 (D): CA 57.152 57.152 57.031 0.122 RESID 191 (D): CB 39.009 39.009 39.992 -0.984 RESID 191 (D): H 8.820 8.820 8.114 0.706 RESID 192 (A): N 123.880 123.880 123.113 0.767 RESID 192 (A): HA 3.905 3.905 4.455 -0.550 RESID 192 (A): C 179.032 179.032 179.773 -0.741 RESID 192 (A): CA 55.448 55.448 55.110 0.338 RESID 192 (A): CB 15.703 15.703 18.165 -2.462 RESID 192 (A): H 7.544 7.544 7.220 0.324 RESID 193 (A): N 120.855 120.855 121.047 -0.192 RESID 193 (A): HA 4.358 4.358 4.002 0.356 RESID 193 (A): C 179.427 179.427 179.712 -0.285 RESID 193 (A): CA 55.521 55.521 55.234 0.287 RESID 193 (A): CB 18.361 18.361 18.089 0.272 RESID 193 (A): H 8.435 8.435 7.803 0.632 RESID 194 (E): N 122.123 122.123 119.268 2.855 RESID 194 (E): HA 4.375 4.375 4.020 0.355 RESID 194 (E): C 178.565 178.565 179.213 -0.648 RESID 194 (E): CA 58.780 58.780 60.211 -1.431 RESID 194 (E): CB 27.301 27.301 29.461 -2.160 RESID 194 (E): H 8.778 8.778 7.901 0.877 RESID 195 (D): N 121.253 121.253 119.175 2.078 RESID 195 (D): HA 4.408 4.408 4.421 -0.013 RESID 195 (D): C 179.882 179.882 178.408 1.474 RESID 195 (D): CA 57.421 57.421 57.717 -0.296 RESID 195 (D): CB 39.518 39.518 40.529 -1.011 RESID 195 (D): H 8.213 8.213 8.281 -0.068 RESID 196 (H): N 124.862 124.862 120.949 3.913 RESID 196 (H): HA 4.172 4.172 4.288 -0.116 RESID 196 (H): C 177.779 177.779 177.572 0.207 RESID 196 (H): CA 61.442 61.442 60.078 1.364 RESID 196 (H): CB 31.474 31.474 30.574 0.900 RESID 196 (H): H 8.857 8.857 8.410 0.447 RESID 197 (R): N 123.019 123.019 120.481 2.538 RESID 197 (R): HA 3.001 3.001 4.235 -1.234 RESID 197 (R): C 178.632 178.632 178.863 -0.231 RESID 197 (R): CA 60.121 60.121 58.824 1.297 RESID 197 (R): CB 30.529 30.529 29.207 1.322 RESID 197 (R): H 8.371 8.371 9.071 -0.700 RESID 198 (Q): N 114.857 114.857 118.956 -4.099 RESID 198 (Q): HA 3.780 3.780 3.971 -0.191 RESID 198 (Q): C 179.002 179.002 178.402 0.600 RESID 198 (Q): CA 58.513 58.513 59.100 -0.587 RESID 198 (Q): CB 27.753 27.753 28.538 -0.784 RESID 198 (Q): H 8.283 8.283 8.673 -0.390 RESID 199 (G): N 109.227 109.227 106.477 2.750 RESID 199 (G): C 175.335 175.335 175.899 -0.564 RESID 199 (G): CA 46.966 46.966 46.184 0.782 RESID 199 (G): H 8.177 8.177 7.994 0.183 RESID 200 (I): N 123.036 123.036 122.854 0.182 RESID 200 (I): HA 3.493 3.493 3.675 -0.182 RESID 200 (I): C 178.329 178.329 176.926 1.403 RESID 200 (I): CA 64.940 64.940 63.858 1.082 RESID 200 (I): CB 36.330 36.330 37.975 -1.645 RESID 200 (I): H 7.474 7.474 8.421 -0.947 RESID 201 (A): N 121.122 121.122 121.217 -0.095 RESID 201 (A): HA 4.501 4.501 4.356 0.145 RESID 201 (A): C 179.480 179.480 179.344 0.136 RESID 201 (A): CA 53.082 53.082 54.724 -1.641 RESID 201 (A): CB 18.054 18.054 18.663 -0.609 RESID 201 (A): H 7.739 7.739 8.057 -0.318 RESID 202 (R): N 115.981 115.981 116.908 -0.927 RESID 202 (R): HA 3.853 3.853 4.121 -0.268 RESID 202 (R): C 177.874 177.874 178.218 -0.344 RESID 202 (R): CA 58.391 58.391 58.669 -0.278 RESID 202 (R): CB 31.163 31.163 30.041 1.122 RESID 202 (R): H 7.968 7.968 7.652 0.316 RESID 203 (N): N 111.860 111.860 116.933 -5.073 RESID 203 (N): HA 4.362 4.362 4.553 -0.191 RESID 203 (N): C 175.317 175.317 176.697 -1.380 RESID 203 (N): CA 53.644 53.644 56.499 -2.855 RESID 203 (N): CB 40.307 40.307 38.780 1.527 RESID 203 (N): H 7.591 7.591 8.122 -0.531 RESID 204 (H): N 118.469 118.469 116.130 2.339 RESID 204 (H): HA 4.670 4.670 4.868 -0.198 RESID 204 (H): C 172.483 172.483 174.342 -1.859 RESID 204 (H): CA 59.079 59.079 56.250 2.829 RESID 204 (H): CB 33.877 33.877 31.584 2.293 RESID 204 (H): H 8.389 8.389 8.223 0.166 RESID 205 (Y): N 111.831 111.831 114.406 -2.575 RESID 205 (Y): HA 4.363 4.363 4.612 -0.249 RESID 205 (Y): C 173.387 173.387 172.923 0.464 RESID 205 (Y): CA 56.400 56.400 54.464 1.936 RESID 205 (Y): CB 39.523 39.523 39.432 0.091 RESID 205 (Y): H 7.240 7.240 5.460 1.780 RESID 206 (D): N 117.047 117.047 118.351 -1.304 RESID 206 (D): HA 4.033 4.033 4.588 -0.555 RESID 206 (D): C 175.864 175.864 175.399 0.465 RESID 206 (D): CA 56.391 56.391 54.738 1.653 RESID 206 (D): CB 40.166 40.166 40.343 -0.177 RESID 206 (D): H 8.304 8.304 8.427 -0.123 RESID 207 (C): N 125.983 125.983 122.327 3.656 RESID 207 (C): HA 4.694 4.694 4.790 -0.096 RESID 207 (C): C 172.708 172.708 174.625 -1.917 RESID 207 (C): CA 57.910 57.910 57.804 0.106 RESID 207 (C): CB 26.861 26.861 31.767 -4.905 RESID 207 (C): H 7.581 7.581 8.143 -0.562 RESID 208 (G): N 113.288 113.288 109.618 3.670 RESID 208 (G): C 173.509 173.509 175.225 -1.716 RESID 208 (G): CA 44.579 44.579 43.826 0.753 RESID 208 (G): H 8.359 8.359 8.014 0.345 RESID 209 (Y): N 116.731 116.731 118.573 -1.842 RESID 209 (Y): HA 3.965 3.965 4.154 -0.189 RESID 209 (Y): C 177.981 177.981 177.132 0.849 RESID 209 (Y): CA 64.964 64.964 59.137 5.827 RESID 209 (Y): CB 38.046 38.046 38.246 -0.200 RESID 209 (Y): H 8.283 8.283 8.560 -0.277 RESID 210 (E): N 119.927 119.927 118.522 1.405 RESID 210 (E): HA 4.089 4.089 4.356 -0.267 RESID 210 (E): C 178.511 178.511 177.934 0.577 RESID 210 (E): CA 60.166 60.166 58.056 2.110 RESID 210 (E): CB 28.747 28.747 28.387 0.360 RESID 210 (E): H 8.870 8.870 8.747 0.123 RESID 211 (M): N 120.242 120.242 119.021 1.221 RESID 211 (M): HA 3.914 3.914 4.397 -0.483 RESID 211 (M): CA 57.257 57.257 57.147 0.110 RESID 211 (M): CB 31.938 31.938 31.714 0.224 RESID 211 (M): H 8.047 8.047 8.147 -0.100 RESID 212 (H): N 120.018 120.018 119.689 0.329 RESID 212 (H): HA 3.977 3.977 3.937 0.040 RESID 212 (H): C 178.034 178.034 177.707 0.327 RESID 212 (H): CA 59.099 59.099 59.266 -0.167 RESID 212 (H): CB 33.381 33.381 29.665 3.716 RESID 212 (H): H 8.647 8.647 7.851 0.796 RESID 213 (T): N 107.780 107.780 113.448 -5.668 RESID 213 (T): HA 3.775 3.775 3.967 -0.192 RESID 213 (T): C 176.569 176.569 176.286 0.283 RESID 213 (T): CA 65.841 65.841 66.854 -1.013 RESID 213 (T): CB 68.584 68.584 68.819 -0.235 RESID 213 (T): H 8.140 8.140 7.866 0.274 RESID 214 (C): N 120.727 120.727 120.974 -0.247 RESID 214 (C): HA 4.039 4.039 4.577 -0.538 RESID 214 (C): CA 63.078 63.078 61.551 1.527 RESID 214 (C): H 7.337 7.337 7.804 -0.467 RESID 215 (L): N 121.760 121.760 122.237 -0.477 RESID 215 (L): HA 3.406 3.406 4.010 -0.604 RESID 215 (L): C 176.549 176.549 178.223 -1.674 RESID 215 (L): CA 57.581 57.581 57.775 -0.194 RESID 215 (L): CB 40.459 40.459 40.815 -0.355 RESID 215 (L): H 7.696 7.696 8.803 -1.107 RESID 216 (G): N 101.717 101.717 105.971 -4.254 RESID 216 (G): C 174.717 174.717 175.812 -1.095 RESID 216 (G): CA 47.445 47.445 47.188 0.257 RESID 216 (G): H 7.849 7.849 8.199 -0.350 RESID 217 (E): N 115.126 115.126 119.076 -3.950 RESID 217 (E): HA 4.021 4.021 4.030 -0.009 RESID 217 (E): C 179.892 179.892 177.454 2.438 RESID 217 (E): CA 58.378 58.378 58.253 0.125 RESID 217 (E): CB 28.933 28.933 29.310 -0.377 RESID 217 (E): H 7.572 7.572 7.699 -0.127 RESID 218 (M): N 123.032 123.032 119.674 3.358 RESID 218 (M): HA 3.993 3.993 4.244 -0.251 RESID 218 (M): C 177.036 177.036 177.771 -0.735 RESID 218 (M): CA 58.596 58.596 58.180 0.416 RESID 218 (M): CB 32.582 32.582 34.137 -1.555 RESID 218 (M): H 7.495 7.495 7.725 -0.230 RESID 219 (Y): N 115.483 115.483 116.740 -1.257 RESID 219 (Y): HA 4.174 4.174 4.526 -0.352 RESID 219 (Y): C 176.350 176.350 177.412 -1.062 RESID 219 (Y): CA 56.530 56.530 57.198 -0.668 RESID 219 (Y): CB 35.854 35.854 36.177 -0.323 RESID 219 (Y): H 7.521 7.521 8.471 -0.950 RESID 220 (V): N 109.054 109.054 118.192 -9.138 RESID 220 (V): HA 4.022 4.022 3.860 0.162 RESID 220 (V): C 176.266 176.266 176.599 -0.333 RESID 220 (V): CA 62.095 62.095 63.355 -1.260 RESID 220 (V): CB 32.980 32.980 32.008 0.972 RESID 220 (V): H 6.817 6.817 7.640 -0.823 RESID 221 (S): N 115.276 115.276 114.371 0.905 RESID 221 (S): HA 4.368 4.368 4.390 -0.022 RESID 221 (S): C 174.071 174.071 174.922 -0.851 RESID 221 (S): CA 59.950 59.950 59.743 0.207 RESID 221 (S): CB 63.608 63.608 63.807 -0.199 RESID 221 (S): H 8.278 8.278 7.877 0.401 RESID 222 (D): N 122.686 122.686 121.696 0.990 RESID 222 (D): HA 4.962 4.962 4.829 0.133 RESID 222 (D): C 176.246 176.246 176.523 -0.277 RESID 222 (D): CA 52.489 52.489 53.446 -0.957 RESID 222 (D): CB 41.604 41.604 41.971 -0.367 RESID 222 (D): H 8.238 8.238 7.883 0.355 RESID 223 (E): N 124.836 124.836 124.399 0.437 RESID 223 (E): HA 4.306 4.306 4.016 0.290 RESID 223 (E): C 177.201 177.201 178.218 -1.017 RESID 223 (E): CA 58.566 58.566 60.157 -1.591 RESID 223 (E): CB 29.326 29.326 29.358 -0.031 RESID 223 (E): H 8.932 8.932 8.984 -0.052 RESID 224 (R): N 117.537 117.537 118.718 -1.181 RESID 224 (R): HA 4.102 4.102 4.056 0.046 RESID 224 (R): C 181.161 181.161 177.904 3.257 RESID 224 (R): CA 58.642 58.642 59.097 -0.455 RESID 224 (R): CB 30.996 30.996 29.810 1.186 RESID 224 (R): H 8.429 8.429 8.565 -0.136 RESID 225 (F): N 116.733 116.733 118.529 -1.796 RESID 225 (F): HA 4.149 4.149 4.443 -0.294 RESID 225 (F): C 177.880 177.880 177.428 0.452 RESID 225 (F): CA 60.916 60.916 61.671 -0.755 RESID 225 (F): CB 39.728 39.728 38.967 0.761 RESID 225 (F): H 7.830 7.830 7.784 0.046 RESID 226 (T): N 116.162 116.162 116.337 -0.175 RESID 226 (T): HA 3.637 3.637 3.711 -0.074 RESID 226 (T): C 176.142 176.142 176.212 -0.070 RESID 226 (T): CA 67.025 67.025 68.072 -1.047 RESID 226 (T): CB 68.865 68.865 68.497 0.368 RESID 226 (T): H 8.182 8.182 7.848 0.334 RESID 227 (R): N 115.469 115.469 120.089 -4.620 RESID 227 (R): HA 3.984 3.984 4.452 -0.468 RESID 227 (R): C 178.758 178.758 178.056 0.702 RESID 227 (R): CA 59.109 59.109 58.911 0.198 RESID 227 (R): CB 30.331 30.331 30.059 0.272 RESID 227 (R): H 8.388 8.388 8.024 0.364 RESID 228 (N): N 116.518 116.518 117.604 -1.086 RESID 228 (N): HA 4.637 4.637 4.619 0.018 RESID 228 (N): C 177.791 177.791 177.232 0.559 RESID 228 (N): CA 55.214 55.214 55.612 -0.398 RESID 228 (N): CB 38.118 38.118 38.830 -0.712 RESID 228 (N): H 6.883 6.883 7.493 -0.610 RESID 229 (I): N 122.529 122.529 118.899 3.630 RESID 229 (I): HA 3.824 3.824 3.873 -0.049 RESID 229 (I): C 178.564 178.564 177.530 1.034 RESID 229 (I): CA 65.206 65.206 64.702 0.504 RESID 229 (I): CB 39.514 39.514 38.419 1.095 RESID 229 (I): H 8.636 8.636 8.430 0.206 RESID 230 (D): N 118.458 118.458 119.979 -1.521 RESID 230 (D): HA 4.686 4.686 4.501 0.185 RESID 230 (D): C 177.491 177.491 177.930 -0.439 RESID 230 (D): CA 55.594 55.594 55.626 -0.032 RESID 230 (D): CB 38.864 38.864 39.642 -0.778 RESID 230 (D): H 8.866 8.866 8.595 0.271 RESID 231 (A): N 123.132 123.132 122.390 0.742 RESID 231 (A): HA 4.053 4.053 4.078 -0.025 RESID 231 (A): C 179.554 179.554 178.409 1.145 RESID 231 (A): CA 54.925 54.925 54.557 0.368 RESID 231 (A): CB 18.199 18.199 17.920 0.279 RESID 231 (A): H 7.074 7.074 7.670 -0.596 RESID 232 (A): N 116.232 116.232 118.689 -2.457 RESID 232 (A): HA 4.203 4.203 4.292 -0.089 RESID 232 (A): C 178.208 178.208 177.089 1.119 RESID 232 (A): CA 53.686 53.686 52.528 1.158 RESID 232 (A): CB 19.446 19.446 20.053 -0.608 RESID 232 (A): H 7.505 7.505 7.716 -0.211 RESID 233 (K): N 116.503 116.503 118.587 -2.084 RESID 233 (K): HA 4.464 4.464 4.692 -0.228 RESID 233 (K): CA 54.363 54.363 53.346 1.017 RESID 233 (K): CB 34.836 34.836 33.258 1.578 RESID 233 (K): H 6.678 6.678 7.875 -1.197 RESID 234 (P): HA 4.277 4.277 4.282 -0.005 RESID 234 (P): C 177.398 177.398 177.750 -0.352 RESID 234 (P): CA 64.067 64.067 64.532 -0.465 RESID 234 (P): CB 31.749 31.749 31.323 0.426 RESID 235 (G): N 112.543 112.543 111.316 1.227 RESID 235 (G): C 174.848 174.848 176.002 -1.154 RESID 235 (G): CA 45.098 45.098 45.165 -0.067 RESID 235 (G): H 8.705 8.705 8.391 0.314 RESID 236 (L): N 126.659 126.659 123.655 3.004 RESID 236 (L): HA 4.270 4.270 4.174 0.096 RESID 236 (L): C 177.242 177.242 178.066 -0.824 RESID 236 (L): CA 57.890 57.890 57.550 0.340 RESID 236 (L): CB 41.658 41.658 41.607 0.051 RESID 236 (L): H 7.919 7.919 8.335 -0.416 RESID 237 (A): N 126.005 126.005 120.359 5.646 RESID 237 (A): HA 3.745 3.745 3.860 -0.115 RESID 237 (A): C 179.077 179.077 179.008 0.069 RESID 237 (A): CA 56.464 56.464 54.891 1.573 RESID 237 (A): CB 17.932 17.932 17.500 0.432 RESID 237 (A): H 10.901 10.901 8.551 2.350 RESID 238 (A): N 118.189 118.189 121.157 -2.968 RESID 238 (A): HA 3.764 3.764 4.069 -0.305 RESID 238 (A): C 178.967 178.967 178.819 0.148 RESID 238 (A): CA 54.549 54.549 54.626 -0.077 RESID 238 (A): CB 17.675 17.675 18.495 -0.820 RESID 238 (A): H 8.168 8.168 7.592 0.576 RESID 239 (Y): N 121.259 121.259 120.234 1.025 RESID 239 (Y): HA 4.073 4.073 4.146 -0.073 RESID 239 (Y): C 177.802 177.802 177.775 0.027 RESID 239 (Y): CA 62.144 62.144 61.836 0.308 RESID 239 (Y): CB 39.874 39.874 38.510 1.364 RESID 239 (Y): H 7.940 7.940 7.656 0.284 RESID 240 (M): N 116.383 116.383 118.547 -2.164 RESID 240 (M): HA 3.300 3.300 4.064 -0.764 RESID 240 (M): C 177.926 177.926 178.408 -0.482 RESID 240 (M): CA 60.325 60.325 59.673 0.652 RESID 240 (M): CB 33.236 33.236 32.622 0.614 RESID 240 (M): H 9.169 9.169 8.774 0.395 RESID 241 (R): N 118.201 118.201 120.579 -2.378 RESID 241 (R): HA 3.397 3.397 4.020 -0.623 RESID 241 (R): C 178.188 178.188 178.476 -0.288 RESID 241 (R): CA 60.728 60.728 59.411 1.317 RESID 241 (R): CB 28.104 28.104 29.672 -1.568 RESID 241 (R): H 8.479 8.479 7.837 0.642 RESID 242 (D): N 119.314 119.314 118.738 0.576 RESID 242 (D): HA 4.165 4.165 4.383 -0.218 RESID 242 (D): C 178.707 178.707 178.316 0.391 RESID 242 (D): CA 57.489 57.489 56.887 0.602 RESID 242 (D): CB 39.827 39.827 40.153 -0.326 RESID 242 (D): H 8.016 8.016 8.201 -0.185 RESID 243 (A): N 127.195 127.195 123.094 4.101 RESID 243 (A): HA 4.399 4.399 4.202 0.197 RESID 243 (A): C 179.891 179.891 179.653 0.238 RESID 243 (A): CA 54.946 54.946 54.502 0.444 RESID 243 (A): CB 19.100 19.100 18.522 0.578 RESID 243 (A): H 8.620 8.620 7.612 1.008 RESID 244 (I): N 120.697 120.697 119.539 1.158 RESID 244 (I): HA 3.540 3.540 3.275 0.265 RESID 244 (I): C 179.591 179.591 177.325 2.266 RESID 244 (I): CA 65.737 65.737 64.753 0.984 RESID 244 (I): CB 37.579 37.579 38.009 -0.430 RESID 244 (I): H 8.871 8.871 7.811 1.060 RESID 245 (L): N 121.753 121.753 120.021 1.732 RESID 245 (L): HA 3.987 3.987 3.788 0.199 RESID 245 (L): C 179.065 179.065 179.104 -0.039 RESID 245 (L): CA 58.462 58.462 58.099 0.363 RESID 245 (L): CB 41.173 41.173 41.571 -0.397 RESID 245 (L): H 8.311 8.311 7.674 0.637 RESID 246 (A): N 121.174 121.174 120.013 1.161 RESID 246 (A): HA 4.081 4.081 3.922 0.159 RESID 246 (A): C 180.864 180.864 179.482 1.382 RESID 246 (A): CA 55.306 55.306 55.123 0.183 RESID 246 (A): CB 16.939 16.939 18.087 -1.148 RESID 246 (A): H 8.100 8.100 7.689 0.411 RESID 247 (N): N 117.391 117.391 117.543 -0.152 RESID 247 (N): HA 4.582 4.582 4.347 0.235 RESID 247 (N): C 177.205 177.205 177.281 -0.076 RESID 247 (N): CA 56.362 56.362 56.369 -0.007 RESID 247 (N): CB 40.264 40.264 38.143 2.121 RESID 247 (N): H 8.948 8.948 7.506 1.442 RESID 248 (A): N 124.544 124.544 121.640 2.904 RESID 248 (A): HA 3.917 3.917 4.056 -0.139 RESID 248 (A): C 180.931 180.931 178.742 2.189 RESID 248 (A): CA 55.851 55.851 54.596 1.255 RESID 248 (A): CB 17.991 17.991 18.634 -0.643 RESID 248 (A): H 8.432 8.432 8.132 0.300 RESID 249 (V): N 120.469 120.469 117.169 3.300 RESID 249 (V): HA 3.575 3.575 3.880 -0.305 RESID 249 (V): C 179.608 179.608 178.647 0.961 RESID 249 (V): CA 66.636 66.636 65.300 1.336 RESID 249 (V): CB 31.449 31.449 31.909 -0.460 RESID 249 (V): H 8.214 8.214 7.376 0.838 RESID 250 (R): N 116.667 116.667 117.649 -0.982 RESID 250 (R): HA 4.269 4.269 4.227 0.042 RESID 250 (R): C 176.251 176.251 177.429 -1.178 RESID 250 (R): CA 57.938 57.938 56.890 1.048 RESID 250 (R): CB 28.897 28.897 30.154 -1.257 RESID 250 (R): H 7.583 7.583 8.019 -0.436 RESID 251 (H): N 115.928 115.928 115.003 0.925 RESID 251 (H): HA 4.472 4.472 4.455 0.017 RESID 251 (H): C 173.245 173.245 175.011 -1.766 RESID 251 (H): CA 56.667 56.667 55.963 0.704 RESID 251 (H): CB 28.543 28.543 29.125 -0.582 RESID 251 (H): H 7.163 7.163 8.269 -1.106 RESID 252 (T): N 118.280 118.280 115.320 2.960 RESID 252 (T): HA 4.517 4.517 4.521 -0.004 RESID 252 (T): CA 60.673 60.673 59.138 1.535 RESID 252 (T): CB 70.034 70.034 69.773 0.261 RESID 252 (T): H 7.449 7.449 7.187 0.262 N HA C CA CB H RESID 113 (N): -2.538 -0.060 0.227 -0.157 -0.936 -0.058 RESID 114 (L): -2.148 0.206 1.414 -0.456 0.341 -0.005 RESID 115 (T): 1.981 -0.009 ----- 2.272 -1.458 1.109 RESID 116 (P): ----- 0.201 0.614 0.425 -0.099 ----- RESID 117 (E): 1.316 -0.129 0.532 1.217 -0.459 -0.038 RESID 118 (E): 1.041 -0.207 -0.043 0.744 2.556 0.129 RESID 119 (K): -3.208 -0.322 -0.920 0.616 0.434 0.168 RESID 120 (F): 1.060 0.241 ----- 0.121 0.679 0.395 RESID 121 (E): 0.275 -0.272 -0.552 0.132 0.378 0.204 RESID 122 (V): -4.778 -0.024 0.340 0.186 0.402 0.117 RESID 123 (F): -1.594 0.377 0.653 -2.827 0.692 -0.342 RESID 124 (G): 2.704 ----- -1.134 -1.113 ----- -0.473 RESID 125 (D): 3.938 -0.400 0.468 0.038 -3.065 -0.334 RESID 126 (F): -1.033 -0.389 -0.186 0.106 0.111 -0.294 RESID 127 (D): -2.281 0.397 ----- -0.448 -1.597 -0.245 RESID 128 (P): ----- -0.178 1.063 -1.259 0.446 ----- RESID 129 (D): -1.940 0.133 0.051 -0.366 -0.391 -0.055 RESID 130 (Q): -1.029 -0.182 -2.659 -1.186 -0.439 -1.590 RESID 131 (Y): -3.075 0.402 -3.166 -0.575 2.329 -0.355 RESID 132 (E): -2.223 -0.088 -0.303 -0.012 0.518 -1.654 RESID 133 (E): 0.754 0.048 -0.915 0.161 -0.746 0.891 RESID 134 (E): 2.533 -0.128 -0.938 0.104 -1.042 0.583 RESID 135 (V): -1.659 -0.048 0.384 0.142 0.080 0.432 RESID 136 (R): -2.464 -0.694 0.899 -0.684 -0.247 -0.116 RESID 137 (E): 3.128 -0.379 0.138 0.799 -0.109 0.844 RESID 138 (R): -3.218 -0.299 1.015 0.157 -0.269 0.691 RESID 139 (W): -2.562 0.230 -0.728 -1.198 -1.595 -0.427 RESID 140 (G): 0.486 ----- -0.552 -0.070 ----- -0.352 RESID 141 (N): 1.413 0.234 1.873 -0.306 -0.926 0.129 RESID 142 (T): -4.868 0.181 0.034 -0.004 2.412 0.138 RESID 143 (D): -3.828 0.234 1.020 0.423 0.279 0.292 RESID 144 (A): -0.258 0.304 0.782 0.786 0.274 0.631 RESID 145 (Y): -1.263 -0.072 -0.081 1.506 2.019 0.266 RESID 146 (R): 2.600 0.119 0.676 0.560 0.525 0.021 RESID 147 (Q): -0.019 0.038 0.530 0.227 0.522 1.209 RESID 148 (S): -0.475 0.798 1.457 -0.858 0.666 0.962 RESID 149 (K): 3.947 0.114 -0.229 -0.875 -0.753 1.056 RESID 150 (E): -1.174 0.037 0.336 -0.346 0.094 -0.293 RESID 151 (K): 3.046 -0.284 0.358 1.280 0.597 0.210 RESID 152 (T): -9.188 0.756 ----- -1.359 1.411 0.131 RESID 153 (A): 0.426 0.094 0.338 0.252 0.157 -0.178 RESID 154 (S): -3.207 0.202 0.223 -1.062 ----- -0.293 RESID 155 (Y): -0.253 0.436 1.521 -2.058 -1.274 -0.248 RESID 156 (T): -1.824 0.142 0.440 -0.294 0.426 1.749 RESID 157 (K): -1.981 -0.190 -1.452 0.735 -0.405 0.459 RESID 158 (E): -1.266 0.024 0.793 -0.208 0.379 -0.374 RESID 159 (D): -0.358 -0.051 -1.069 0.657 0.902 -0.017 RESID 160 (W): -3.292 0.043 -0.037 0.398 0.213 0.423 RESID 161 (Q): -1.103 0.010 -0.643 -0.393 0.565 0.109 RESID 162 (R): 0.630 0.006 -0.611 0.496 -1.208 -0.042 RESID 163 (I): -0.883 -0.400 1.218 0.660 0.350 0.231 RESID 164 (Q): 2.253 0.356 0.026 -0.723 1.816 -0.192 RESID 165 (D): 3.739 -0.113 1.149 -0.007 -0.686 0.150 RESID 166 (E): 1.034 -0.102 1.933 0.179 0.192 0.893 RESID 167 (A): 1.271 0.359 0.907 -0.044 0.070 0.103 RESID 168 (D): 1.448 0.205 -0.217 0.188 0.802 0.522 RESID 169 (E): -0.092 0.026 0.247 0.438 -0.518 0.160 RESID 170 (L): 2.106 0.298 0.580 0.340 0.007 -0.470 RESID 171 (T): 2.963 0.258 -0.630 1.235 -0.224 0.949 RESID 172 (R): -2.857 -0.014 0.779 0.138 -0.102 -0.197 RESID 173 (R): 1.975 -0.154 0.648 0.452 0.842 -0.208 RESID 174 (F): -0.996 -0.070 -0.055 4.355 2.236 0.662 RESID 175 (V): -1.478 -0.163 -0.455 0.131 0.159 0.142 RESID 176 (A): -2.274 0.007 2.701 -0.057 -0.854 0.002 RESID 177 (L): 5.563 -0.494 0.616 1.609 -0.892 -0.162 RESID 178 (M): -0.944 -0.204 2.978 0.429 1.155 -0.245 RESID 179 (D): 0.985 -0.015 0.985 0.486 -0.916 0.779 RESID 180 (A): 0.091 0.032 -0.037 0.555 0.567 -0.127 RESID 181 (G): -0.465 ----- 0.898 -0.304 ----- 0.157 RESID 182 (E): -1.103 0.083 ----- 0.594 -2.311 0.143 RESID 183 (P): ----- 0.156 0.401 -0.100 0.477 ----- RESID 184 (A): 2.778 -0.366 -4.046 0.728 1.119 0.691 RESID 185 (D): -7.830 -0.213 0.772 -1.630 -1.855 -0.961 RESID 186 (S): -1.647 -0.120 -0.818 -0.057 0.917 0.294 RESID 187 (E): -1.342 -0.320 -0.659 0.250 0.070 0.125 RESID 188 (G): -2.994 ----- 1.449 0.430 ----- 0.645 RESID 189 (A): 0.804 -0.060 0.218 0.689 -0.282 0.418 RESID 190 (M): 0.642 -0.089 0.749 1.770 1.254 -0.134 RESID 191 (D): -0.420 -0.493 0.078 0.122 -0.984 0.706 RESID 192 (A): 0.767 -0.550 -0.741 0.338 -2.462 0.324 RESID 193 (A): -0.192 0.356 -0.285 0.287 0.272 0.632 RESID 194 (E): 2.855 0.355 -0.648 -1.431 -2.160 0.877 RESID 195 (D): 2.078 -0.013 1.474 -0.296 -1.011 -0.068 RESID 196 (H): 3.913 -0.116 0.207 1.364 0.900 0.447 RESID 197 (R): 2.538 -1.234 -0.231 1.297 1.322 -0.700 RESID 198 (Q): -4.099 -0.191 0.600 -0.587 -0.784 -0.390 RESID 199 (G): 2.750 ----- -0.564 0.782 ----- 0.183 RESID 200 (I): 0.182 -0.182 1.403 1.082 -1.645 -0.947 RESID 201 (A): -0.095 0.145 0.136 -1.641 -0.609 -0.318 RESID 202 (R): -0.927 -0.268 -0.344 -0.278 1.122 0.316 RESID 203 (N): -5.073 -0.191 -1.380 -2.855 1.527 -0.531 RESID 204 (H): 2.339 -0.198 -1.859 2.829 2.293 0.166 RESID 205 (Y): -2.575 -0.249 0.464 1.936 0.091 1.780 RESID 206 (D): -1.304 -0.555 0.465 1.653 -0.177 -0.123 RESID 207 (C): 3.656 -0.096 -1.917 0.106 -4.905 -0.562 RESID 208 (G): 3.670 ----- -1.716 0.753 ----- 0.345 RESID 209 (Y): -1.842 -0.189 0.849 5.827 -0.200 -0.277 RESID 210 (E): 1.405 -0.267 0.577 2.110 0.360 0.123 RESID 211 (M): 1.221 -0.483 ----- 0.110 0.224 -0.100 RESID 212 (H): 0.329 0.040 0.327 -0.167 3.716 0.796 RESID 213 (T): -5.668 -0.192 0.283 -1.013 -0.235 0.274 RESID 214 (C): -0.247 -0.538 ----- 1.527 ----- -0.467 RESID 215 (L): -0.477 -0.604 -1.674 -0.194 -0.355 -1.107 RESID 216 (G): -4.254 ----- -1.095 0.257 ----- -0.350 RESID 217 (E): -3.950 -0.009 2.438 0.125 -0.377 -0.127 RESID 218 (M): 3.358 -0.251 -0.735 0.416 -1.555 -0.230 RESID 219 (Y): -1.257 -0.352 -1.062 -0.668 -0.323 -0.950 RESID 220 (V): -9.138 0.162 -0.333 -1.260 0.972 -0.823 RESID 221 (S): 0.905 -0.022 -0.851 0.207 -0.199 0.401 RESID 222 (D): 0.990 0.133 -0.277 -0.957 -0.367 0.355 RESID 223 (E): 0.437 0.290 -1.017 -1.591 -0.031 -0.052 RESID 224 (R): -1.181 0.046 3.257 -0.455 1.186 -0.136 RESID 225 (F): -1.796 -0.294 0.452 -0.755 0.761 0.046 RESID 226 (T): -0.175 -0.074 -0.070 -1.047 0.368 0.334 RESID 227 (R): -4.620 -0.468 0.702 0.198 0.272 0.364 RESID 228 (N): -1.086 0.018 0.559 -0.398 -0.712 -0.610 RESID 229 (I): 3.630 -0.049 1.034 0.504 1.095 0.206 RESID 230 (D): -1.521 0.185 -0.439 -0.032 -0.778 0.271 RESID 231 (A): 0.742 -0.025 1.145 0.368 0.279 -0.596 RESID 232 (A): -2.457 -0.089 1.119 1.158 -0.608 -0.211 RESID 233 (K): -2.084 -0.228 ----- 1.017 1.578 -1.197 RESID 234 (P): ----- -0.005 -0.352 -0.465 0.426 ----- RESID 235 (G): 1.227 ----- -1.154 -0.067 ----- 0.314 RESID 236 (L): 3.004 0.096 -0.824 0.340 0.051 -0.416 RESID 237 (A): 5.646 -0.115 0.069 1.573 0.432 2.350 RESID 238 (A): -2.968 -0.305 0.148 -0.077 -0.820 0.576 RESID 239 (Y): 1.025 -0.073 0.027 0.308 1.364 0.284 RESID 240 (M): -2.164 -0.764 -0.482 0.652 0.614 0.395 RESID 241 (R): -2.378 -0.623 -0.288 1.317 -1.568 0.642 RESID 242 (D): 0.576 -0.218 0.391 0.602 -0.326 -0.185 RESID 243 (A): 4.101 0.197 0.238 0.444 0.578 1.008 RESID 244 (I): 1.158 0.265 2.266 0.984 -0.430 1.060 RESID 245 (L): 1.732 0.199 -0.039 0.363 -0.397 0.637 RESID 246 (A): 1.161 0.159 1.382 0.183 -1.148 0.411 RESID 247 (N): -0.152 0.235 -0.076 -0.007 2.121 1.442 RESID 248 (A): 2.904 -0.139 2.189 1.255 -0.643 0.300 RESID 249 (V): 3.300 -0.305 0.961 1.336 -0.460 0.838 RESID 250 (R): -0.982 0.042 -1.178 1.048 -1.257 -0.436 RESID 251 (H): 0.925 0.017 -1.766 0.704 -0.582 -1.106 RESID 252 (T): 2.960 -0.004 ----- 1.535 0.261 0.262 DATA CS_STAT_INFO N RMS: 2.680 ppm Count: 137 Average Difference: 0.260 +/- 2.678 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 149 Average Difference: 0.049 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.108 ppm Count: 132 Average Difference: -0.123 +/- 1.105 ppm DATA CS_STAT_INFO CA RMS: 1.107 ppm Count: 141 Average Difference: -0.224 +/- 1.088 ppm DATA CS_STAT_INFO CB RMS: 1.160 ppm Count: 131 Average Difference: -0.035 +/- 1.164 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 137 Average Difference: -0.120 +/- 0.610 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 112 (I): N 120.180 120.180 122.764 -2.584 RESID 112 (I): HA 4.320 4.320 4.565 -0.245 RESID 112 (I): C 176.436 176.436 175.686 0.750 RESID 112 (I): CA 61.350 61.350 60.191 1.159 RESID 112 (I): CB 38.688 38.688 38.696 -0.008 RESID 112 (I): H 8.735 8.735 8.157 0.578 RESID 113 (N): N 125.593 125.593 127.715 -2.122 RESID 113 (N): HA 4.915 4.915 5.026 -0.111 RESID 113 (N): C 174.326 174.326 174.165 0.161 RESID 113 (N): CA 52.993 52.993 52.954 0.039 RESID 113 (N): CB 37.402 37.402 38.675 -1.273 RESID 113 (N): H 8.939 8.939 8.880 0.059 RESID 114 (L): N 120.224 120.224 123.241 -3.017 RESID 114 (L): HA 4.943 4.943 4.623 0.320 RESID 114 (L): C 176.954 176.954 175.875 1.079 RESID 114 (L): CA 53.421 53.421 54.518 -1.097 RESID 114 (L): CB 46.761 46.761 45.116 1.645 RESID 114 (L): H 7.667 7.667 7.815 -0.148 RESID 115 (T): N 114.226 114.226 116.738 -2.512 RESID 115 (T): HA 4.661 4.661 4.759 -0.098 RESID 115 (T): CA 60.696 60.696 58.199 2.497 RESID 115 (T): CB 67.843 67.843 71.052 -3.209 RESID 115 (T): H 9.357 9.357 8.331 1.026 RESID 116 (P): HA 4.150 4.150 4.025 0.125 RESID 116 (P): C 179.425 179.425 178.101 1.324 RESID 116 (P): CA 66.423 66.423 65.480 0.943 RESID 116 (P): CB 31.661 31.661 31.546 0.115 RESID 117 (E): N 116.894 116.894 116.555 0.339 RESID 117 (E): HA 4.117 4.117 3.905 0.212 RESID 117 (E): C 179.580 179.580 178.437 1.143 RESID 117 (E): CA 60.388 60.388 58.546 1.842 RESID 117 (E): CB 28.810 28.810 29.349 -0.539 RESID 117 (E): H 8.731 8.731 7.666 1.065 RESID 118 (E): N 120.845 120.845 119.714 1.131 RESID 118 (E): HA 4.011 4.011 4.207 -0.196 RESID 118 (E): C 178.520 178.520 178.873 -0.353 RESID 118 (E): CA 58.955 58.955 58.118 0.837 RESID 118 (E): CB 31.576 31.576 29.499 2.077 RESID 118 (E): H 7.779 7.779 7.729 0.050 RESID 119 (K): N 117.419 117.419 120.442 -3.023 RESID 119 (K): HA 3.741 3.741 4.234 -0.493 RESID 119 (K): C 178.034 178.034 179.255 -1.221 RESID 119 (K): CA 60.446 60.446 59.950 0.496 RESID 119 (K): CB 32.524 32.524 32.367 0.157 RESID 119 (K): H 8.723 8.723 8.331 0.392 RESID 120 (F): N 117.618 117.618 116.606 1.012 RESID 120 (F): HA 4.662 4.662 4.450 0.212 RESID 120 (F): CA 60.444 60.444 59.401 1.044 RESID 120 (F): CB 38.788 38.788 38.035 0.753 RESID 120 (F): H 7.819 7.819 8.085 -0.266 RESID 121 (E): N 119.300 119.300 118.928 0.372 RESID 121 (E): HA 3.793 3.793 4.194 -0.401 RESID 121 (E): C 177.602 177.602 178.187 -0.585 RESID 121 (E): CA 59.453 59.453 58.709 0.744 RESID 121 (E): CB 29.815 29.815 29.624 0.191 RESID 121 (E): H 7.898 7.898 8.162 -0.264 RESID 122 (V): N 112.645 112.645 116.980 -4.335 RESID 122 (V): HA 3.939 3.939 4.021 -0.082 RESID 122 (V): C 177.072 177.072 176.072 1.000 RESID 122 (V): CA 64.288 64.288 63.262 1.026 RESID 122 (V): CB 33.050 33.050 32.722 0.328 RESID 122 (V): H 7.668 7.668 7.706 -0.038 RESID 123 (F): N 116.335 116.335 116.885 -0.550 RESID 123 (F): HA 5.020 5.020 4.880 0.140 RESID 123 (F): C 177.796 177.796 176.734 1.062 RESID 123 (F): CA 56.368 56.368 58.127 -1.759 RESID 123 (F): CB 40.644 40.644 42.119 -1.475 RESID 123 (F): H 8.632 8.632 8.896 -0.264 RESID 124 (G): N 112.227 112.227 109.971 2.256 RESID 124 (G): C 174.159 174.159 174.473 -0.314 RESID 124 (G): CA 46.478 46.478 47.379 -0.901 RESID 124 (G): H 7.974 7.974 7.957 0.017 RESID 125 (D): N 124.513 124.513 120.520 3.993 RESID 125 (D): HA 4.613 4.613 4.363 0.250 RESID 125 (D): C 175.890 175.890 174.458 1.432 RESID 125 (D): CA 54.541 54.541 53.858 0.683 RESID 125 (D): CB 40.610 40.610 42.276 -1.666 RESID 125 (D): H 8.650 8.650 8.572 0.078 RESID 126 (F): N 121.949 121.949 122.037 -0.088 RESID 126 (F): HA 4.152 4.152 4.705 -0.553 RESID 126 (F): C 173.533 173.533 174.350 -0.817 RESID 126 (F): CA 58.831 58.831 58.213 0.618 RESID 126 (F): CB 39.973 39.973 39.713 0.260 RESID 126 (F): H 7.640 7.640 7.599 0.041 RESID 127 (D): N 125.341 125.341 128.382 -3.041 RESID 127 (D): HA 4.908 4.908 4.515 0.393 RESID 127 (D): CA 48.718 48.718 48.873 -0.155 RESID 127 (D): CB 41.151 41.151 42.426 -1.275 RESID 127 (D): H 7.764 7.764 8.040 -0.276 RESID 128 (P): HA 3.722 3.722 3.901 -0.179 RESID 128 (P): C 179.160 179.160 177.785 1.375 RESID 128 (P): CA 63.531 63.531 64.819 -1.288 RESID 128 (P): CB 32.580 32.580 32.114 0.466 RESID 129 (D): N 117.916 117.916 118.898 -0.982 RESID 129 (D): HA 4.352 4.352 4.432 -0.080 RESID 129 (D): C 178.271 178.271 178.332 -0.061 RESID 129 (D): CA 56.905 56.905 57.231 -0.326 RESID 129 (D): CB 39.712 39.712 40.342 -0.630 RESID 129 (D): H 7.758 7.758 7.850 -0.092 RESID 130 (Q): N 116.475 116.475 117.748 -1.273 RESID 130 (Q): HA 3.827 3.827 3.834 -0.007 RESID 130 (Q): C 176.033 176.033 178.570 -2.537 RESID 130 (Q): CA 57.050 57.050 58.586 -1.536 RESID 130 (Q): CB 27.825 27.825 28.688 -0.863 RESID 130 (Q): H 7.015 7.015 8.424 -1.409 RESID 131 (Y): N 114.293 114.293 115.720 -1.427 RESID 131 (Y): HA 4.716 4.716 4.890 -0.174 RESID 131 (Y): C 174.868 174.868 178.093 -3.225 RESID 131 (Y): CA 57.346 57.346 55.944 1.401 RESID 131 (Y): CB 39.648 39.648 37.324 2.324 RESID 131 (Y): H 6.769 6.769 7.024 -0.255 RESID 132 (E): N 119.006 119.006 121.870 -2.864 RESID 132 (E): HA 3.928 3.928 3.989 -0.061 RESID 132 (E): C 178.378 178.378 178.496 -0.118 RESID 132 (E): CA 60.171 60.171 60.159 0.012 RESID 132 (E): CB 30.065 30.065 29.459 0.606 RESID 132 (E): H 6.833 6.833 8.379 -1.546 RESID 133 (E): N 119.319 119.319 118.728 0.591 RESID 133 (E): HA 4.022 4.022 3.953 0.069 RESID 133 (E): C 177.728 177.728 179.017 -1.289 RESID 133 (E): CA 59.325 59.325 59.445 -0.120 RESID 133 (E): CB 28.294 28.294 29.036 -0.742 RESID 133 (E): H 8.611 8.611 7.754 0.857 RESID 134 (E): N 122.908 122.908 120.262 2.646 RESID 134 (E): HA 3.826 3.826 3.970 -0.144 RESID 134 (E): C 177.780 177.780 179.177 -1.397 RESID 134 (E): CA 59.062 59.062 58.854 0.208 RESID 134 (E): CB 28.532 28.532 29.312 -0.780 RESID 134 (E): H 8.094 8.094 7.727 0.367 RESID 135 (V): N 118.079 118.079 119.131 -1.052 RESID 135 (V): HA 3.342 3.342 3.584 -0.242 RESID 135 (V): C 177.633 177.633 177.581 0.052 RESID 135 (V): CA 65.657 65.657 66.037 -0.380 RESID 135 (V): CB 31.449 31.449 31.622 -0.173 RESID 135 (V): H 8.085 8.085 8.140 -0.055 RESID 136 (R): N 117.865 117.865 119.816 -1.951 RESID 136 (R): HA 3.125 3.125 4.007 -0.882 RESID 136 (R): C 179.034 179.034 177.927 1.107 RESID 136 (R): CA 59.253 59.253 58.748 0.505 RESID 136 (R): CB 29.856 29.856 29.828 0.028 RESID 136 (R): H 7.456 7.456 7.747 -0.291 RESID 137 (E): N 120.727 120.727 119.095 1.632 RESID 137 (E): HA 3.714 3.714 4.141 -0.427 RESID 137 (E): C 178.690 178.690 178.822 -0.132 RESID 137 (E): CA 59.274 59.274 58.593 0.681 RESID 137 (E): CB 29.360 29.360 29.570 -0.210 RESID 137 (E): H 8.517 8.517 7.911 0.606 RESID 138 (R): N 115.311 115.311 118.081 -2.770 RESID 138 (R): HA 3.567 3.567 4.023 -0.456 RESID 138 (R): C 178.897 178.897 177.504 1.393 RESID 138 (R): CA 58.754 58.754 58.137 0.617 RESID 138 (R): CB 29.960 29.960 30.552 -0.592 RESID 138 (R): H 8.090 8.090 8.107 -0.017 RESID 139 (W): N 114.241 114.241 117.050 -2.809 RESID 139 (W): HA 5.078 5.078 4.862 0.216 RESID 139 (W): C 177.169 177.169 176.777 0.392 RESID 139 (W): CA 56.174 56.174 57.875 -1.701 RESID 139 (W): CB 28.194 28.194 30.734 -2.540 RESID 139 (W): H 7.805 7.805 7.388 0.417 RESID 140 (G): N 110.185 110.185 107.746 2.439 RESID 140 (G): C 173.518 173.518 174.305 -0.787 RESID 140 (G): CA 46.717 46.717 46.926 -0.209 RESID 140 (G): H 7.639 7.639 8.006 -0.367 RESID 141 (N): N 116.211 116.211 111.806 4.405 RESID 141 (N): HA 5.069 5.069 4.777 0.292 RESID 141 (N): C 175.838 175.838 174.255 1.583 RESID 141 (N): CA 52.249 52.249 52.686 -0.437 RESID 141 (N): CB 38.104 38.104 38.389 -0.285 RESID 141 (N): H 8.387 8.387 8.124 0.263 RESID 142 (T): N 110.347 110.347 114.546 -4.199 RESID 142 (T): HA 4.704 4.704 4.462 0.242 RESID 142 (T): C 175.832 175.832 175.661 0.171 RESID 142 (T): CA 61.180 61.180 60.777 0.403 RESID 142 (T): CB 72.857 72.857 69.885 2.972 RESID 142 (T): H 7.907 7.907 7.578 0.329 RESID 143 (D): N 123.392 123.392 127.827 -4.435 RESID 143 (D): HA 4.565 4.565 4.308 0.257 RESID 143 (D): C 178.225 178.225 176.984 1.241 RESID 143 (D): CA 57.387 57.387 56.947 0.440 RESID 143 (D): CB 40.346 40.346 39.377 0.969 RESID 143 (D): H 8.985 8.985 8.753 0.232 RESID 144 (A): N 122.309 122.309 121.875 0.434 RESID 144 (A): HA 3.963 3.963 3.335 0.628 RESID 144 (A): C 179.688 179.688 179.063 0.625 RESID 144 (A): CA 55.136 55.136 54.324 0.812 RESID 144 (A): CB 17.566 17.566 17.114 0.452 RESID 144 (A): H 8.476 8.476 7.849 0.627 RESID 145 (Y): N 117.438 117.438 119.571 -2.133 RESID 145 (Y): HA 4.283 4.283 4.157 0.126 RESID 145 (Y): C 177.433 177.433 177.274 0.159 RESID 145 (Y): CA 62.243 62.243 59.827 2.416 RESID 145 (Y): CB 40.171 40.171 38.222 1.949 RESID 145 (Y): H 8.432 8.432 7.797 0.635 RESID 146 (R): N 119.518 119.518 118.538 0.980 RESID 146 (R): HA 3.847 3.847 3.637 0.210 RESID 146 (R): C 179.450 179.450 178.842 0.608 RESID 146 (R): CA 60.242 60.242 59.132 1.110 RESID 146 (R): CB 30.115 30.115 29.384 0.732 RESID 146 (R): H 7.787 7.787 7.728 0.059 RESID 147 (Q): N 118.457 118.457 118.301 0.156 RESID 147 (Q): HA 4.101 4.101 4.068 0.033 RESID 147 (Q): C 178.807 178.807 178.305 0.502 RESID 147 (Q): CA 59.183 59.183 58.818 0.365 RESID 147 (Q): CB 28.878 28.878 27.747 1.131 RESID 147 (Q): H 8.960 8.960 7.970 0.990 RESID 148 (S): N 115.758 115.758 115.599 0.159 RESID 148 (S): HA 4.979 4.979 4.143 0.836 RESID 148 (S): C 178.074 178.074 176.362 1.712 RESID 148 (S): CA 61.511 61.511 61.836 -0.325 RESID 148 (S): CB 63.392 63.392 62.775 0.617 RESID 148 (S): H 8.604 8.604 7.589 1.015 RESID 149 (K): N 125.190 125.190 119.884 5.306 RESID 149 (K): HA 4.022 4.022 3.958 0.064 RESID 149 (K): C 178.788 178.788 179.095 -0.307 RESID 149 (K): CA 58.707 58.707 58.614 0.093 RESID 149 (K): CB 31.465 31.465 31.494 -0.029 RESID 149 (K): H 8.405 8.405 7.532 0.873 RESID 150 (E): N 118.050 118.050 119.504 -1.454 RESID 150 (E): HA 4.023 4.023 3.967 0.056 RESID 150 (E): C 179.065 179.065 178.477 0.588 RESID 150 (E): CA 58.880 58.880 59.317 -0.437 RESID 150 (E): CB 29.660 29.660 29.641 0.019 RESID 150 (E): H 7.509 7.509 7.946 -0.437 RESID 151 (K): N 118.439 118.439 115.937 2.502 RESID 151 (K): HA 3.782 3.782 4.077 -0.295 RESID 151 (K): C 178.865 178.865 178.691 0.174 RESID 151 (K): CA 59.365 59.365 58.153 1.212 RESID 151 (K): CB 32.923 32.923 32.402 0.521 RESID 151 (K): H 8.296 8.296 8.108 0.188 RESID 152 (T): N 106.470 106.470 115.470 -9.000 RESID 152 (T): HA 4.407 4.407 3.475 0.932 RESID 152 (T): CA 63.772 63.772 65.492 -1.720 RESID 152 (T): CB 70.040 70.040 68.744 1.296 RESID 152 (T): H 8.304 8.304 8.161 0.143 RESID 153 (A): N 123.491 123.491 123.207 0.284 RESID 153 (A): HA 4.252 4.252 4.300 -0.048 RESID 153 (A): C 178.775 178.775 178.631 0.144 RESID 153 (A): CA 54.906 54.906 54.580 0.326 RESID 153 (A): CB 18.604 18.604 18.238 0.366 RESID 153 (A): H 7.318 7.318 7.533 -0.215 RESID 154 (S): N 108.783 108.783 111.833 -3.050 RESID 154 (S): HA 4.569 4.569 4.471 0.098 RESID 154 (S): C 174.926 174.926 174.406 0.520 RESID 154 (S): CA 57.983 57.983 58.594 -0.611 RESID 154 (S): H 7.295 7.295 7.480 -0.185 RESID 155 (Y): N 121.552 121.552 120.423 1.129 RESID 155 (Y): HA 5.148 5.148 4.444 0.704 RESID 155 (Y): C 177.850 177.850 175.425 2.425 RESID 155 (Y): CA 54.351 54.351 56.365 -2.014 RESID 155 (Y): CB 36.657 36.657 38.338 -1.681 RESID 155 (Y): H 7.129 7.129 7.553 -0.424 RESID 156 (T): N 116.123 116.123 116.668 -0.545 RESID 156 (T): HA 4.817 4.817 4.714 0.103 RESID 156 (T): C 175.913 175.913 175.603 0.310 RESID 156 (T): CA 60.021 60.021 59.641 0.380 RESID 156 (T): CB 72.051 72.051 71.059 0.992 RESID 156 (T): H 9.749 9.749 8.069 1.680 RESID 157 (K): N 121.193 121.193 120.955 0.238 RESID 157 (K): HA 3.874 3.874 4.159 -0.285 RESID 157 (K): C 177.224 177.224 178.383 -1.159 RESID 157 (K): CA 61.575 61.575 60.191 1.384 RESID 157 (K): CB 31.986 31.986 32.435 -0.449 RESID 157 (K): H 9.322 9.322 8.780 0.542 RESID 158 (E): N 115.842 115.842 118.792 -2.950 RESID 158 (E): HA 4.015 4.015 3.965 0.050 RESID 158 (E): C 179.589 179.589 178.494 1.095 RESID 158 (E): CA 59.880 59.880 59.761 0.118 RESID 158 (E): CB 28.939 28.939 28.380 0.559 RESID 158 (E): H 8.414 8.414 8.794 -0.380 RESID 159 (D): N 119.833 119.833 120.227 -0.394 RESID 159 (D): HA 4.145 4.145 4.134 0.011 RESID 159 (D): C 177.210 177.210 178.369 -1.159 RESID 159 (D): CA 57.273 57.273 57.267 0.006 RESID 159 (D): CB 40.562 40.562 39.620 0.942 RESID 159 (D): H 7.341 7.341 8.370 -1.029 RESID 160 (W): N 117.696 117.696 120.342 -2.646 RESID 160 (W): HA 4.227 4.227 4.223 0.004 RESID 160 (W): C 178.283 178.283 178.451 -0.168 RESID 160 (W): CA 60.400 60.400 60.599 -0.199 RESID 160 (W): CB 29.643 29.643 29.572 0.071 RESID 160 (W): H 7.892 7.892 7.417 0.475 RESID 161 (Q): N 118.386 118.386 119.747 -1.361 RESID 161 (Q): HA 3.841 3.841 3.820 0.021 RESID 161 (Q): C 177.368 177.368 178.266 -0.898 RESID 161 (Q): CA 58.701 58.701 59.311 -0.610 RESID 161 (Q): CB 28.879 28.879 28.518 0.361 RESID 161 (Q): H 8.665 8.665 8.672 -0.007 RESID 162 (R): N 120.270 120.270 120.315 -0.045 RESID 162 (R): HA 4.039 4.039 4.095 -0.056 RESID 162 (R): C 178.441 178.441 179.023 -0.582 RESID 162 (R): CA 59.688 59.688 58.326 1.362 RESID 162 (R): CB 28.707 28.707 29.575 -0.868 RESID 162 (R): H 7.530 7.530 7.930 -0.400 RESID 163 (I): N 119.856 119.856 121.055 -1.199 RESID 163 (I): HA 3.272 3.272 3.867 -0.595 RESID 163 (I): C 179.233 179.233 178.327 0.906 RESID 163 (I): CA 65.686 65.686 65.271 0.415 RESID 163 (I): CB 38.278 38.278 37.831 0.447 RESID 163 (I): H 7.971 7.971 8.206 -0.235 RESID 164 (Q): N 121.268 121.268 118.861 2.407 RESID 164 (Q): HA 4.266 4.266 3.975 0.291 RESID 164 (Q): C 178.794 178.794 178.571 0.223 RESID 164 (Q): CA 58.115 58.115 58.948 -0.833 RESID 164 (Q): CB 29.475 29.475 27.897 1.578 RESID 164 (Q): H 8.601 8.601 8.747 -0.146 RESID 165 (D): N 122.162 122.162 119.151 3.011 RESID 165 (D): HA 4.428 4.428 4.349 0.079 RESID 165 (D): C 179.896 179.896 178.429 1.467 RESID 165 (D): CA 57.546 57.546 57.337 0.208 RESID 165 (D): CB 39.524 39.524 40.428 -0.904 RESID 165 (D): H 8.711 8.711 8.557 0.154 RESID 166 (E): N 121.227 121.227 120.938 0.289 RESID 166 (E): HA 3.956 3.956 4.080 -0.124 RESID 166 (E): C 180.125 180.125 178.400 1.725 RESID 166 (E): CA 59.288 59.288 59.101 0.187 RESID 166 (E): CB 29.458 29.458 29.316 0.142 RESID 166 (E): H 8.566 8.566 7.723 0.843 RESID 167 (A): N 123.246 123.246 122.012 1.234 RESID 167 (A): HA 4.255 4.255 3.796 0.459 RESID 167 (A): C 180.675 180.675 179.101 1.574 RESID 167 (A): CA 55.207 55.207 55.696 -0.489 RESID 167 (A): CB 18.141 18.141 18.093 0.048 RESID 167 (A): H 7.929 7.929 8.263 -0.334 RESID 168 (D): N 120.476 120.476 119.185 1.291 RESID 168 (D): HA 4.441 4.441 4.242 0.199 RESID 168 (D): C 178.499 178.499 177.935 0.564 RESID 168 (D): CA 57.433 57.433 57.365 0.068 RESID 168 (D): CB 40.758 40.758 40.486 0.272 RESID 168 (D): H 8.670 8.670 8.342 0.328 RESID 169 (E): N 120.325 120.325 120.170 0.155 RESID 169 (E): HA 4.041 4.041 3.954 0.087 RESID 169 (E): C 178.994 178.994 178.867 0.127 RESID 169 (E): CA 59.375 59.375 59.332 0.043 RESID 169 (E): CB 28.864 28.864 29.628 -0.764 RESID 169 (E): H 8.079 8.079 7.900 0.179 RESID 170 (L): N 120.582 120.582 119.428 1.154 RESID 170 (L): HA 4.131 4.131 3.977 0.154 RESID 170 (L): C 179.013 179.013 178.523 0.490 RESID 170 (L): CA 58.045 58.045 57.534 0.511 RESID 170 (L): CB 41.675 41.675 41.770 -0.096 RESID 170 (L): H 7.615 7.615 8.231 -0.616 RESID 171 (T): N 118.834 118.834 116.640 2.194 RESID 171 (T): HA 4.036 4.036 3.778 0.258 RESID 171 (T): C 175.899 175.899 176.494 -0.595 RESID 171 (T): CA 68.163 68.163 67.232 0.931 RESID 171 (T): CB 68.338 68.338 68.603 -0.266 RESID 171 (T): H 8.815 8.815 8.085 0.730 RESID 172 (R): N 118.894 118.894 121.457 -2.563 RESID 172 (R): HA 3.885 3.885 3.918 -0.033 RESID 172 (R): C 179.660 179.660 178.893 0.767 RESID 172 (R): CA 60.269 60.269 60.183 0.086 RESID 172 (R): CB 29.990 29.990 30.079 -0.089 RESID 172 (R): H 8.249 8.249 8.583 -0.334 RESID 173 (R): N 120.681 120.681 118.828 1.853 RESID 173 (R): HA 4.030 4.030 4.223 -0.193 RESID 173 (R): C 179.645 179.645 178.999 0.646 RESID 173 (R): CA 59.615 59.615 59.161 0.454 RESID 173 (R): CB 30.566 30.566 29.745 0.821 RESID 173 (R): H 7.961 7.961 7.958 0.003 RESID 174 (F): N 118.546 118.546 119.845 -1.299 RESID 174 (F): HA 4.292 4.292 4.435 -0.143 RESID 174 (F): C 178.154 178.154 178.228 -0.074 RESID 174 (F): CA 63.590 63.590 59.577 4.013 RESID 174 (F): CB 40.383 40.383 38.141 2.242 RESID 174 (F): H 8.548 8.548 8.087 0.461 RESID 175 (V): N 118.935 118.935 120.418 -1.483 RESID 175 (V): HA 3.373 3.373 3.528 -0.155 RESID 175 (V): C 177.099 177.099 177.772 -0.673 RESID 175 (V): CA 67.334 67.334 67.227 0.107 RESID 175 (V): CB 31.745 31.745 31.593 0.152 RESID 175 (V): H 8.770 8.770 8.805 -0.035 RESID 176 (A): N 120.243 120.243 121.809 -1.566 RESID 176 (A): HA 4.162 4.162 4.086 0.076 RESID 176 (A): C 181.643 181.643 179.085 2.558 RESID 176 (A): CA 55.105 55.105 55.147 -0.042 RESID 176 (A): CB 17.765 17.765 18.815 -1.050 RESID 176 (A): H 7.967 7.967 8.036 -0.069 RESID 177 (L): N 121.411 121.411 115.114 6.297 RESID 177 (L): HA 3.938 3.938 4.343 -0.405 RESID 177 (L): C 178.694 178.694 178.357 0.337 RESID 177 (L): CA 58.611 58.611 57.293 1.318 RESID 177 (L): CB 41.513 41.513 42.084 -0.571 RESID 177 (L): H 7.634 7.634 8.055 -0.421 RESID 178 (M): N 118.652 118.652 120.452 -1.800 RESID 178 (M): HA 3.564 3.564 3.786 -0.222 RESID 178 (M): C 181.569 181.569 178.279 3.290 RESID 178 (M): CA 59.718 59.718 57.650 2.068 RESID 178 (M): CB 33.450 33.450 31.042 2.408 RESID 178 (M): H 7.940 7.940 8.397 -0.457 RESID 179 (D): N 121.310 121.310 121.398 -0.088 RESID 179 (D): HA 4.371 4.371 4.365 0.006 RESID 179 (D): C 177.730 177.730 177.084 0.646 RESID 179 (D): CA 56.932 56.932 56.576 0.356 RESID 179 (D): CB 39.826 39.826 40.425 -0.599 RESID 179 (D): H 9.022 9.022 8.135 0.887 RESID 180 (A): N 120.199 120.199 120.059 0.140 RESID 180 (A): HA 4.357 4.357 4.261 0.096 RESID 180 (A): C 177.935 177.935 177.827 0.108 RESID 180 (A): CA 52.276 52.276 52.141 0.135 RESID 180 (A): CB 19.028 19.028 18.497 0.531 RESID 180 (A): H 7.667 7.667 7.656 0.011 RESID 181 (G): N 107.115 107.115 106.811 0.304 RESID 181 (G): C 175.650 175.650 174.465 1.185 RESID 181 (G): CA 45.480 45.480 44.979 0.501 RESID 181 (G): H 7.916 7.916 7.887 0.029 RESID 182 (E): N 120.055 120.055 121.815 -1.760 RESID 182 (E): HA 4.701 4.701 4.625 0.076 RESID 182 (E): CA 54.158 54.158 53.203 0.955 RESID 182 (E): CB 28.461 28.461 30.368 -1.907 RESID 182 (E): H 7.887 7.887 7.655 0.232 RESID 183 (P): HA 4.729 4.729 4.515 0.214 RESID 183 (P): C 177.156 177.156 176.871 0.285 RESID 183 (P): CA 62.595 62.595 62.770 -0.175 RESID 183 (P): CB 33.002 33.002 32.351 0.651 RESID 184 (A): N 124.966 124.966 122.521 2.445 RESID 184 (A): HA 3.372 3.372 3.843 -0.471 RESID 184 (A): C 173.383 173.383 177.027 -3.644 RESID 184 (A): CA 54.234 54.234 53.851 0.383 RESID 184 (A): CB 19.100 19.100 18.259 0.841 RESID 184 (A): H 9.082 9.082 8.817 0.265 RESID 185 (D): N 107.028 107.028 112.068 -5.040 RESID 185 (D): HA 4.474 4.474 4.591 -0.117 RESID 185 (D): C 176.790 176.790 176.064 0.726 RESID 185 (D): CA 50.914 50.914 52.567 -1.653 RESID 185 (D): CB 39.354 39.354 40.628 -1.274 RESID 185 (D): H 7.364 7.364 8.317 -0.953 RESID 186 (S): N 113.421 113.421 115.038 -1.617 RESID 186 (S): HA 4.328 4.328 4.409 -0.081 RESID 186 (S): C 174.699 174.699 175.734 -1.035 RESID 186 (S): CA 57.769 57.769 57.144 0.625 RESID 186 (S): CB 65.781 65.781 64.870 0.911 RESID 186 (S): H 7.676 7.676 7.522 0.154 RESID 187 (E): N 121.832 121.832 122.943 -1.111 RESID 187 (E): HA 3.698 3.698 4.042 -0.344 RESID 187 (E): C 178.242 178.242 179.299 -1.057 RESID 187 (E): CA 60.525 60.525 60.369 0.156 RESID 187 (E): CB 29.271 29.271 29.056 0.214 RESID 187 (E): H 9.064 9.064 8.961 0.103 RESID 188 (G): N 103.385 103.385 107.124 -3.739 RESID 188 (G): C 176.865 176.865 175.633 1.232 RESID 188 (G): CA 47.142 47.142 46.563 0.579 RESID 188 (G): H 8.688 8.688 8.484 0.204 RESID 189 (A): N 125.710 125.710 124.793 0.917 RESID 189 (A): HA 4.040 4.040 4.066 -0.026 RESID 189 (A): C 179.646 179.646 179.399 0.247 RESID 189 (A): CA 55.511 55.511 54.741 0.770 RESID 189 (A): CB 18.211 18.211 18.465 -0.254 RESID 189 (A): H 7.716 7.716 7.320 0.396 RESID 190 (M): N 117.503 117.503 117.244 0.259 RESID 190 (M): HA 4.060 4.060 4.031 0.029 RESID 190 (M): C 178.705 178.705 177.730 0.975 RESID 190 (M): CA 60.473 60.473 58.735 1.738 RESID 190 (M): CB 33.599 33.599 32.348 1.251 RESID 190 (M): H 8.569 8.569 8.660 -0.091 RESID 191 (D): N 119.826 119.826 120.013 -0.187 RESID 191 (D): HA 4.276 4.276 4.355 -0.079 RESID 191 (D): C 178.528 178.528 177.919 0.609 RESID 191 (D): CA 57.152 57.152 57.468 -0.316 RESID 191 (D): CB 39.009 39.009 41.401 -2.392 RESID 191 (D): H 8.820 8.820 7.969 0.851 RESID 192 (A): N 123.880 123.880 122.507 1.373 RESID 192 (A): HA 3.905 3.905 4.108 -0.203 RESID 192 (A): C 179.032 179.032 179.377 -0.345 RESID 192 (A): CA 55.448 55.448 55.228 0.220 RESID 192 (A): CB 15.703 15.703 18.004 -2.301 RESID 192 (A): H 7.544 7.544 7.391 0.153 RESID 193 (A): N 120.855 120.855 120.930 -0.075 RESID 193 (A): HA 4.358 4.358 4.048 0.310 RESID 193 (A): C 179.427 179.427 179.647 -0.220 RESID 193 (A): CA 55.521 55.521 55.084 0.437 RESID 193 (A): CB 18.361 18.361 18.119 0.242 RESID 193 (A): H 8.435 8.435 7.917 0.518 RESID 194 (E): N 122.123 122.123 118.913 3.210 RESID 194 (E): HA 4.375 4.375 4.068 0.307 RESID 194 (E): C 178.565 178.565 178.880 -0.315 RESID 194 (E): CA 58.780 58.780 60.009 -1.229 RESID 194 (E): CB 27.301 27.301 29.137 -1.835 RESID 194 (E): H 8.778 8.778 8.012 0.766 RESID 195 (D): N 121.253 121.253 118.923 2.330 RESID 195 (D): HA 4.408 4.408 4.410 -0.002 RESID 195 (D): C 179.882 179.882 178.587 1.295 RESID 195 (D): CA 57.421 57.421 57.026 0.395 RESID 195 (D): CB 39.518 39.518 41.028 -1.510 RESID 195 (D): H 8.213 8.213 8.109 0.104 RESID 196 (H): N 124.862 124.862 119.593 5.269 RESID 196 (H): HA 4.172 4.172 4.323 -0.151 RESID 196 (H): C 177.779 177.779 177.991 -0.212 RESID 196 (H): CA 61.442 61.442 60.160 1.282 RESID 196 (H): CB 31.474 31.474 30.246 1.228 RESID 196 (H): H 8.857 8.857 8.339 0.518 RESID 197 (R): N 123.019 123.019 119.031 3.988 RESID 197 (R): HA 3.001 3.001 4.178 -1.177 RESID 197 (R): C 178.632 178.632 178.997 -0.365 RESID 197 (R): CA 60.121 60.121 59.923 0.198 RESID 197 (R): CB 30.529 30.529 30.115 0.414 RESID 197 (R): H 8.371 8.371 8.872 -0.501 RESID 198 (Q): N 114.857 114.857 118.180 -3.323 RESID 198 (Q): HA 3.780 3.780 4.294 -0.514 RESID 198 (Q): C 179.002 179.002 178.429 0.573 RESID 198 (Q): CA 58.513 58.513 57.548 0.965 RESID 198 (Q): CB 27.753 27.753 28.752 -0.999 RESID 198 (Q): H 8.283 8.283 7.950 0.333 RESID 199 (G): N 109.227 109.227 109.495 -0.268 RESID 199 (G): C 175.335 175.335 175.236 0.099 RESID 199 (G): CA 46.966 46.966 46.474 0.492 RESID 199 (G): H 8.177 8.177 8.438 -0.261 RESID 200 (I): N 123.036 123.036 121.345 1.691 RESID 200 (I): HA 3.493 3.493 3.968 -0.475 RESID 200 (I): C 178.329 178.329 177.155 1.174 RESID 200 (I): CA 64.940 64.940 62.987 1.953 RESID 200 (I): CB 36.330 36.330 38.229 -1.899 RESID 200 (I): H 7.474 7.474 8.068 -0.594 RESID 201 (A): N 121.122 121.122 121.101 0.021 RESID 201 (A): HA 4.501 4.501 4.216 0.285 RESID 201 (A): C 179.480 179.480 179.209 0.271 RESID 201 (A): CA 53.082 53.082 54.260 -1.178 RESID 201 (A): CB 18.054 18.054 18.465 -0.411 RESID 201 (A): H 7.739 7.739 7.624 0.115 RESID 202 (R): N 115.981 115.981 116.256 -0.275 RESID 202 (R): HA 3.853 3.853 4.292 -0.439 RESID 202 (R): C 177.874 177.874 176.915 0.959 RESID 202 (R): CA 58.391 58.391 57.309 1.083 RESID 202 (R): CB 31.163 31.163 30.059 1.104 RESID 202 (R): H 7.968 7.968 7.785 0.183 RESID 203 (N): N 111.860 111.860 113.868 -2.008 RESID 203 (N): HA 4.362 4.362 4.654 -0.292 RESID 203 (N): C 175.317 175.317 174.945 0.372 RESID 203 (N): CA 53.644 53.644 53.804 -0.160 RESID 203 (N): CB 40.307 40.307 40.294 0.013 RESID 203 (N): H 7.591 7.591 7.472 0.119 RESID 204 (H): N 118.469 118.469 115.264 3.205 RESID 204 (H): HA 4.670 4.670 4.917 -0.247 RESID 204 (H): C 172.483 172.483 173.579 -1.096 RESID 204 (H): CA 59.079 59.079 57.440 1.639 RESID 204 (H): CB 33.877 33.877 33.015 0.862 RESID 204 (H): H 8.389 8.389 7.666 0.723 RESID 205 (Y): N 111.831 111.831 113.831 -2.000 RESID 205 (Y): HA 4.363 4.363 4.744 -0.381 RESID 205 (Y): C 173.387 173.387 173.683 -0.296 RESID 205 (Y): CA 56.400 56.400 56.160 0.241 RESID 205 (Y): CB 39.523 39.523 40.148 -0.625 RESID 205 (Y): H 7.240 7.240 7.412 -0.172 RESID 206 (D): N 117.047 117.047 121.785 -4.738 RESID 206 (D): HA 4.033 4.033 4.514 -0.481 RESID 206 (D): C 175.864 175.864 175.470 0.394 RESID 206 (D): CA 56.391 56.391 54.608 1.783 RESID 206 (D): CB 40.166 40.166 40.288 -0.122 RESID 206 (D): H 8.304 8.304 8.519 -0.215 RESID 207 (C): N 125.983 125.983 124.877 1.106 RESID 207 (C): HA 4.694 4.694 4.721 -0.027 RESID 207 (C): C 172.708 172.708 174.731 -2.023 RESID 207 (C): CA 57.910 57.910 57.337 0.573 RESID 207 (C): CB 26.861 26.861 30.610 -3.749 RESID 207 (C): H 7.581 7.581 7.725 -0.144 RESID 208 (G): N 113.288 113.288 111.131 2.157 RESID 208 (G): C 173.509 173.509 173.980 -0.471 RESID 208 (G): CA 44.579 44.579 44.767 -0.188 RESID 208 (G): H 8.359 8.359 8.154 0.205 RESID 209 (Y): N 116.731 116.731 118.721 -1.990 RESID 209 (Y): HA 3.965 3.965 4.557 -0.592 RESID 209 (Y): C 177.981 177.981 176.807 1.174 RESID 209 (Y): CA 64.964 64.964 56.489 8.475 RESID 209 (Y): CB 38.046 38.046 37.664 0.382 RESID 209 (Y): H 8.283 8.283 8.160 0.123 RESID 210 (E): N 119.927 119.927 123.164 -3.237 RESID 210 (E): HA 4.089 4.089 3.966 0.123 RESID 210 (E): C 178.511 178.511 178.282 0.229 RESID 210 (E): CA 60.166 60.166 59.465 0.701 RESID 210 (E): CB 28.747 28.747 30.104 -1.357 RESID 210 (E): H 8.870 8.870 7.838 1.032 RESID 211 (M): N 120.242 120.242 117.499 2.743 RESID 211 (M): HA 3.914 3.914 4.159 -0.245 RESID 211 (M): CA 57.257 57.257 58.341 -1.084 RESID 211 (M): CB 31.938 31.938 31.265 0.673 RESID 211 (M): H 8.047 8.047 7.584 0.463 RESID 212 (H): N 120.018 120.018 119.751 0.267 RESID 212 (H): HA 3.977 3.977 4.023 -0.046 RESID 212 (H): C 178.034 178.034 177.307 0.727 RESID 212 (H): CA 59.099 59.099 59.112 -0.013 RESID 212 (H): CB 33.381 33.381 29.564 3.817 RESID 212 (H): H 8.647 8.647 8.373 0.274 RESID 213 (T): N 107.780 107.780 113.664 -5.884 RESID 213 (T): HA 3.775 3.775 3.926 -0.151 RESID 213 (T): C 176.569 176.569 176.531 0.038 RESID 213 (T): CA 65.841 65.841 66.840 -0.998 RESID 213 (T): CB 68.584 68.584 69.022 -0.438 RESID 213 (T): H 8.140 8.140 7.775 0.365 RESID 214 (C): N 120.727 120.727 120.728 -0.001 RESID 214 (C): HA 4.039 4.039 4.485 -0.446 RESID 214 (C): CA 63.078 63.078 62.154 0.924 RESID 214 (C): H 7.337 7.337 7.996 -0.659 RESID 215 (L): N 121.760 121.760 121.975 -0.215 RESID 215 (L): HA 3.406 3.406 3.885 -0.479 RESID 215 (L): C 176.549 176.549 178.944 -2.395 RESID 215 (L): CA 57.581 57.581 57.582 -0.001 RESID 215 (L): CB 40.459 40.459 41.132 -0.673 RESID 215 (L): H 7.696 7.696 8.881 -1.185 RESID 216 (G): N 101.717 101.717 106.047 -4.330 RESID 216 (G): C 174.717 174.717 176.133 -1.416 RESID 216 (G): CA 47.445 47.445 47.358 0.088 RESID 216 (G): H 7.849 7.849 8.236 -0.387 RESID 217 (E): N 115.126 115.126 121.529 -6.403 RESID 217 (E): HA 4.021 4.021 4.007 0.014 RESID 217 (E): C 179.892 179.892 179.144 0.748 RESID 217 (E): CA 58.378 58.378 58.874 -0.496 RESID 217 (E): CB 28.933 28.933 29.337 -0.404 RESID 217 (E): H 7.572 7.572 7.777 -0.205 RESID 218 (M): N 123.032 123.032 118.430 4.602 RESID 218 (M): HA 3.993 3.993 4.460 -0.467 RESID 218 (M): C 177.036 177.036 178.423 -1.387 RESID 218 (M): CA 58.596 58.596 57.569 1.027 RESID 218 (M): CB 32.582 32.582 32.412 0.170 RESID 218 (M): H 7.495 7.495 8.227 -0.732 RESID 219 (Y): N 115.483 115.483 121.792 -6.309 RESID 219 (Y): HA 4.174 4.174 4.177 -0.003 RESID 219 (Y): C 176.350 176.350 176.360 -0.010 RESID 219 (Y): CA 56.530 56.530 61.276 -4.747 RESID 219 (Y): CB 35.854 35.854 38.775 -2.921 RESID 219 (Y): H 7.521 7.521 8.149 -0.628 RESID 220 (V): N 109.054 109.054 115.757 -6.703 RESID 220 (V): HA 4.022 4.022 4.255 -0.233 RESID 220 (V): C 176.266 176.266 178.493 -2.227 RESID 220 (V): CA 62.095 62.095 63.660 -1.565 RESID 220 (V): CB 32.980 32.980 32.455 0.525 RESID 220 (V): H 6.817 6.817 7.539 -0.722 RESID 221 (S): N 115.276 115.276 116.320 -1.044 RESID 221 (S): HA 4.368 4.368 4.262 0.106 RESID 221 (S): C 174.071 174.071 174.674 -0.603 RESID 221 (S): CA 59.950 59.950 61.577 -1.627 RESID 221 (S): CB 63.608 63.608 63.359 0.249 RESID 221 (S): H 8.278 8.278 8.093 0.185 RESID 222 (D): N 122.686 122.686 122.803 -0.117 RESID 222 (D): HA 4.962 4.962 4.848 0.114 RESID 222 (D): C 176.246 176.246 176.688 -0.442 RESID 222 (D): CA 52.489 52.489 54.094 -1.605 RESID 222 (D): CB 41.604 41.604 40.866 0.738 RESID 222 (D): H 8.238 8.238 7.767 0.471 RESID 223 (E): N 124.836 124.836 124.599 0.237 RESID 223 (E): HA 4.306 4.306 3.942 0.364 RESID 223 (E): C 177.201 177.201 178.393 -1.192 RESID 223 (E): CA 58.566 58.566 59.854 -1.288 RESID 223 (E): CB 29.326 29.326 29.570 -0.244 RESID 223 (E): H 8.932 8.932 8.579 0.353 RESID 224 (R): N 117.537 117.537 118.164 -0.627 RESID 224 (R): HA 4.102 4.102 4.009 0.093 RESID 224 (R): C 181.161 181.161 178.754 2.407 RESID 224 (R): CA 58.642 58.642 59.155 -0.513 RESID 224 (R): CB 30.996 30.996 29.627 1.369 RESID 224 (R): H 8.429 8.429 8.372 0.057 RESID 225 (F): N 116.733 116.733 118.822 -2.089 RESID 225 (F): HA 4.149 4.149 4.573 -0.424 RESID 225 (F): C 177.880 177.880 178.235 -0.355 RESID 225 (F): CA 60.916 60.916 61.086 -0.169 RESID 225 (F): CB 39.728 39.728 39.268 0.460 RESID 225 (F): H 7.830 7.830 8.571 -0.741 RESID 226 (T): N 116.162 116.162 116.725 -0.563 RESID 226 (T): HA 3.637 3.637 4.214 -0.577 RESID 226 (T): C 176.142 176.142 176.300 -0.158 RESID 226 (T): CA 67.025 67.025 67.770 -0.745 RESID 226 (T): CB 68.865 68.865 69.025 -0.160 RESID 226 (T): H 8.182 8.182 8.216 -0.034 RESID 227 (R): N 115.469 115.469 121.416 -5.947 RESID 227 (R): HA 3.984 3.984 4.424 -0.440 RESID 227 (R): C 178.758 178.758 178.380 0.378 RESID 227 (R): CA 59.109 59.109 59.442 -0.333 RESID 227 (R): CB 30.331 30.331 30.331 0.000 RESID 227 (R): H 8.388 8.388 8.598 -0.210 RESID 228 (N): N 116.518 116.518 117.035 -0.517 RESID 228 (N): HA 4.637 4.637 4.619 0.018 RESID 228 (N): C 177.791 177.791 176.769 1.022 RESID 228 (N): CA 55.214 55.214 55.560 -0.346 RESID 228 (N): CB 38.118 38.118 38.182 -0.064 RESID 228 (N): H 6.883 6.883 7.715 -0.832 RESID 229 (I): N 122.529 122.529 120.837 1.692 RESID 229 (I): HA 3.824 3.824 3.932 -0.108 RESID 229 (I): C 178.564 178.564 177.802 0.762 RESID 229 (I): CA 65.206 65.206 64.572 0.634 RESID 229 (I): CB 39.514 39.514 38.610 0.904 RESID 229 (I): H 8.636 8.636 7.487 1.149 RESID 230 (D): N 118.458 118.458 120.074 -1.616 RESID 230 (D): HA 4.686 4.686 4.589 0.097 RESID 230 (D): C 177.491 177.491 178.146 -0.655 RESID 230 (D): CA 55.594 55.594 56.172 -0.578 RESID 230 (D): CB 38.864 38.864 39.880 -1.016 RESID 230 (D): H 8.866 8.866 8.847 0.019 RESID 231 (A): N 123.132 123.132 122.192 0.940 RESID 231 (A): HA 4.053 4.053 4.079 -0.026 RESID 231 (A): C 179.554 179.554 178.516 1.038 RESID 231 (A): CA 54.925 54.925 54.519 0.406 RESID 231 (A): CB 18.199 18.199 17.917 0.282 RESID 231 (A): H 7.074 7.074 7.666 -0.592 RESID 232 (A): N 116.232 116.232 118.890 -2.658 RESID 232 (A): HA 4.203 4.203 4.289 -0.086 RESID 232 (A): C 178.208 178.208 177.124 1.084 RESID 232 (A): CA 53.686 53.686 52.627 1.059 RESID 232 (A): CB 19.446 19.446 20.010 -0.564 RESID 232 (A): H 7.505 7.505 7.700 -0.195 RESID 233 (K): N 116.503 116.503 118.529 -2.026 RESID 233 (K): HA 4.464 4.464 4.675 -0.211 RESID 233 (K): CA 54.363 54.363 52.899 1.464 RESID 233 (K): CB 34.836 34.836 33.671 1.165 RESID 233 (K): H 6.678 6.678 7.885 -1.207 RESID 234 (P): HA 4.277 4.277 4.444 -0.167 RESID 234 (P): C 177.398 177.398 177.576 -0.178 RESID 234 (P): CA 64.067 64.067 64.210 -0.144 RESID 234 (P): CB 31.749 31.749 31.690 0.059 RESID 235 (G): N 112.543 112.543 112.333 0.210 RESID 235 (G): C 174.848 174.848 175.851 -1.003 RESID 235 (G): CA 45.098 45.098 45.000 0.098 RESID 235 (G): H 8.705 8.705 8.345 0.360 RESID 236 (L): N 126.659 126.659 123.646 3.013 RESID 236 (L): HA 4.270 4.270 4.097 0.173 RESID 236 (L): C 177.242 177.242 177.368 -0.126 RESID 236 (L): CA 57.890 57.890 57.683 0.207 RESID 236 (L): CB 41.658 41.658 41.822 -0.164 RESID 236 (L): H 7.919 7.919 7.988 -0.069 RESID 237 (A): N 126.005 126.005 120.815 5.190 RESID 237 (A): HA 3.745 3.745 3.818 -0.073 RESID 237 (A): C 179.077 179.077 178.744 0.333 RESID 237 (A): CA 56.464 56.464 55.213 1.251 RESID 237 (A): CB 17.932 17.932 17.925 0.007 RESID 237 (A): H 10.901 10.901 8.590 2.311 RESID 238 (A): N 118.189 118.189 120.895 -2.706 RESID 238 (A): HA 3.764 3.764 3.953 -0.189 RESID 238 (A): C 178.967 178.967 178.688 0.279 RESID 238 (A): CA 54.549 54.549 54.357 0.192 RESID 238 (A): CB 17.675 17.675 18.565 -0.890 RESID 238 (A): H 8.168 8.168 7.677 0.491 RESID 239 (Y): N 121.259 121.259 120.314 0.945 RESID 239 (Y): HA 4.073 4.073 4.093 -0.020 RESID 239 (Y): C 177.802 177.802 177.518 0.284 RESID 239 (Y): CA 62.144 62.144 61.615 0.529 RESID 239 (Y): CB 39.874 39.874 38.593 1.281 RESID 239 (Y): H 7.940 7.940 7.559 0.381 RESID 240 (M): N 116.383 116.383 118.231 -1.848 RESID 240 (M): HA 3.300 3.300 3.887 -0.587 RESID 240 (M): C 177.926 177.926 178.062 -0.136 RESID 240 (M): CA 60.325 60.325 58.825 1.500 RESID 240 (M): CB 33.236 33.236 31.356 1.880 RESID 240 (M): H 9.169 9.169 8.481 0.688 RESID 241 (R): N 118.201 118.201 120.361 -2.160 RESID 241 (R): HA 3.397 3.397 3.799 -0.402 RESID 241 (R): C 178.188 178.188 178.430 -0.242 RESID 241 (R): CA 60.728 60.728 59.456 1.272 RESID 241 (R): CB 28.104 28.104 29.436 -1.332 RESID 241 (R): H 8.479 8.479 7.298 1.181 RESID 242 (D): N 119.314 119.314 118.200 1.114 RESID 242 (D): HA 4.165 4.165 4.372 -0.206 RESID 242 (D): C 178.707 178.707 178.172 0.535 RESID 242 (D): CA 57.489 57.489 56.854 0.635 RESID 242 (D): CB 39.827 39.827 40.614 -0.787 RESID 242 (D): H 8.016 8.016 7.698 0.318 RESID 243 (A): N 127.195 127.195 123.067 4.128 RESID 243 (A): HA 4.399 4.399 4.183 0.216 RESID 243 (A): C 179.891 179.891 179.480 0.411 RESID 243 (A): CA 54.946 54.946 54.434 0.513 RESID 243 (A): CB 19.100 19.100 18.310 0.790 RESID 243 (A): H 8.620 8.620 7.617 1.003 RESID 244 (I): N 120.697 120.697 119.582 1.115 RESID 244 (I): HA 3.540 3.540 3.331 0.209 RESID 244 (I): C 179.591 179.591 177.124 2.467 RESID 244 (I): CA 65.737 65.737 64.382 1.355 RESID 244 (I): CB 37.579 37.579 38.007 -0.428 RESID 244 (I): H 8.871 8.871 8.230 0.641 RESID 245 (L): N 121.753 121.753 120.209 1.544 RESID 245 (L): HA 3.987 3.987 3.851 0.136 RESID 245 (L): C 179.065 179.065 178.395 0.670 RESID 245 (L): CA 58.462 58.462 57.671 0.791 RESID 245 (L): CB 41.173 41.173 41.807 -0.634 RESID 245 (L): H 8.311 8.311 7.845 0.466 RESID 246 (A): N 121.174 121.174 120.236 0.938 RESID 246 (A): HA 4.081 4.081 3.826 0.255 RESID 246 (A): C 180.864 180.864 179.221 1.643 RESID 246 (A): CA 55.306 55.306 55.099 0.207 RESID 246 (A): CB 16.939 16.939 17.988 -1.049 RESID 246 (A): H 8.100 8.100 7.723 0.377 RESID 247 (N): N 117.391 117.391 116.851 0.540 RESID 247 (N): HA 4.582 4.582 4.307 0.275 RESID 247 (N): C 177.205 177.205 176.915 0.290 RESID 247 (N): CA 56.362 56.362 55.997 0.365 RESID 247 (N): CB 40.264 40.264 38.362 1.902 RESID 247 (N): H 8.948 8.948 7.710 1.238 RESID 248 (A): N 124.544 124.544 119.569 4.975 RESID 248 (A): HA 3.917 3.917 3.968 -0.051 RESID 248 (A): C 180.931 180.931 178.601 2.330 RESID 248 (A): CA 55.851 55.851 54.291 1.560 RESID 248 (A): CB 17.991 17.991 18.593 -0.602 RESID 248 (A): H 8.432 8.432 7.514 0.918 RESID 249 (V): N 120.469 120.469 116.588 3.881 RESID 249 (V): HA 3.575 3.575 3.769 -0.194 RESID 249 (V): C 179.608 179.608 178.849 0.759 RESID 249 (V): CA 66.636 66.636 65.442 1.194 RESID 249 (V): CB 31.449 31.449 31.509 -0.060 RESID 249 (V): H 8.214 8.214 7.508 0.706 RESID 250 (R): N 116.667 116.667 117.124 -0.457 RESID 250 (R): HA 4.269 4.269 4.229 0.040 RESID 250 (R): C 176.251 176.251 177.257 -1.006 RESID 250 (R): CA 57.938 57.938 56.708 1.230 RESID 250 (R): CB 28.897 28.897 29.840 -0.943 RESID 250 (R): H 7.583 7.583 7.449 0.134 RESID 251 (H): N 115.928 115.928 114.787 1.141 RESID 251 (H): HA 4.472 4.472 4.559 -0.087 RESID 251 (H): C 173.245 173.245 174.274 -1.029 RESID 251 (H): CA 56.667 56.667 55.438 1.229 RESID 251 (H): CB 28.543 28.543 29.079 -0.536 RESID 251 (H): H 7.163 7.163 7.656 -0.493 RESID 252 (T): N 118.280 118.280 115.166 3.114 RESID 252 (T): HA 4.517 4.517 4.456 0.061 RESID 252 (T): CA 60.673 60.673 58.708 1.965 RESID 252 (T): CB 70.034 70.034 70.025 0.009 RESID 252 (T): H 7.449 7.449 7.087 0.362 N HA C CA CB H RESID 113 (N): -2.122 -0.111 0.161 0.039 -1.273 0.059 RESID 114 (L): -3.017 0.320 1.079 -1.097 1.645 -0.148 RESID 115 (T): -2.512 -0.098 ----- 2.497 -3.209 1.026 RESID 116 (P): ----- 0.125 1.324 0.943 0.115 ----- RESID 117 (E): 0.339 0.212 1.143 1.842 -0.539 1.065 RESID 118 (E): 1.131 -0.196 -0.353 0.837 2.077 0.050 RESID 119 (K): -3.023 -0.493 -1.221 0.496 0.157 0.392 RESID 120 (F): 1.012 0.212 ----- 1.044 0.753 -0.266 RESID 121 (E): 0.372 -0.401 -0.585 0.744 0.191 -0.264 RESID 122 (V): -4.335 -0.082 1.000 1.026 0.328 -0.038 RESID 123 (F): -0.550 0.140 1.062 -1.759 -1.475 -0.264 RESID 124 (G): 2.256 ----- -0.314 -0.901 ----- 0.017 RESID 125 (D): 3.993 0.250 1.432 0.683 -1.666 0.078 RESID 126 (F): -0.088 -0.553 -0.817 0.618 0.260 0.041 RESID 127 (D): -3.041 0.393 ----- -0.155 -1.275 -0.276 RESID 128 (P): ----- -0.179 1.375 -1.288 0.466 ----- RESID 129 (D): -0.982 -0.080 -0.061 -0.326 -0.630 -0.092 RESID 130 (Q): -1.273 -0.007 -2.537 -1.536 -0.863 -1.409 RESID 131 (Y): -1.427 -0.174 -3.225 1.401 2.324 -0.255 RESID 132 (E): -2.864 -0.061 -0.118 0.012 0.606 -1.546 RESID 133 (E): 0.591 0.069 -1.289 -0.120 -0.742 0.857 RESID 134 (E): 2.646 -0.144 -1.397 0.208 -0.780 0.367 RESID 135 (V): -1.052 -0.242 0.052 -0.380 -0.173 -0.055 RESID 136 (R): -1.951 -0.882 1.107 0.505 0.028 -0.291 RESID 137 (E): 1.632 -0.427 -0.132 0.681 -0.210 0.606 RESID 138 (R): -2.770 -0.456 1.393 0.617 -0.592 -0.017 RESID 139 (W): -2.809 0.216 0.392 -1.701 -2.540 0.417 RESID 140 (G): 2.439 ----- -0.787 -0.209 ----- -0.367 RESID 141 (N): 4.405 0.292 1.583 -0.437 -0.285 0.263 RESID 142 (T): -4.199 0.242 0.171 0.403 2.972 0.329 RESID 143 (D): -4.435 0.257 1.241 0.440 0.969 0.232 RESID 144 (A): 0.434 0.628 0.625 0.812 0.452 0.627 RESID 145 (Y): -2.133 0.126 0.159 2.416 1.949 0.635 RESID 146 (R): 0.980 0.210 0.608 1.110 0.732 0.059 RESID 147 (Q): 0.156 0.033 0.502 0.365 1.131 0.990 RESID 148 (S): 0.159 0.836 1.712 -0.325 0.617 1.015 RESID 149 (K): 5.306 0.064 -0.307 0.093 -0.029 0.873 RESID 150 (E): -1.454 0.056 0.588 -0.437 0.019 -0.437 RESID 151 (K): 2.502 -0.295 0.174 1.212 0.521 0.188 RESID 152 (T): -9.000 0.932 ----- -1.720 1.296 0.143 RESID 153 (A): 0.284 -0.048 0.144 0.326 0.366 -0.215 RESID 154 (S): -3.050 0.098 0.520 -0.611 ----- -0.185 RESID 155 (Y): 1.129 0.704 2.425 -2.014 -1.681 -0.424 RESID 156 (T): -0.545 0.103 0.310 0.380 0.992 1.680 RESID 157 (K): 0.238 -0.285 -1.159 1.384 -0.449 0.542 RESID 158 (E): -2.950 0.050 1.095 0.118 0.559 -0.380 RESID 159 (D): -0.394 0.011 -1.159 0.006 0.942 -1.029 RESID 160 (W): -2.646 0.004 -0.168 -0.199 0.071 0.475 RESID 161 (Q): -1.361 0.021 -0.898 -0.610 0.361 -0.007 RESID 162 (R): -0.045 -0.056 -0.582 1.362 -0.868 -0.400 RESID 163 (I): -1.199 -0.595 0.906 0.415 0.447 -0.235 RESID 164 (Q): 2.407 0.291 0.223 -0.833 1.578 -0.146 RESID 165 (D): 3.011 0.079 1.467 0.208 -0.904 0.154 RESID 166 (E): 0.289 -0.124 1.725 0.187 0.142 0.843 RESID 167 (A): 1.234 0.459 1.574 -0.489 0.048 -0.334 RESID 168 (D): 1.291 0.199 0.564 0.068 0.272 0.328 RESID 169 (E): 0.155 0.087 0.127 0.043 -0.764 0.179 RESID 170 (L): 1.154 0.154 0.490 0.511 -0.096 -0.616 RESID 171 (T): 2.194 0.258 -0.595 0.931 -0.266 0.730 RESID 172 (R): -2.563 -0.033 0.767 0.086 -0.089 -0.334 RESID 173 (R): 1.853 -0.193 0.646 0.454 0.821 0.003 RESID 174 (F): -1.299 -0.143 -0.074 4.013 2.242 0.461 RESID 175 (V): -1.483 -0.155 -0.673 0.107 0.152 -0.035 RESID 176 (A): -1.566 0.076 2.558 -0.042 -1.050 -0.069 RESID 177 (L): 6.297 -0.405 0.337 1.318 -0.571 -0.421 RESID 178 (M): -1.800 -0.222 3.290 2.068 2.408 -0.457 RESID 179 (D): -0.088 0.006 0.646 0.356 -0.599 0.887 RESID 180 (A): 0.140 0.096 0.108 0.135 0.531 0.011 RESID 181 (G): 0.304 ----- 1.185 0.501 ----- 0.029 RESID 182 (E): -1.760 0.076 ----- 0.955 -1.907 0.232 RESID 183 (P): ----- 0.214 0.285 -0.175 0.651 ----- RESID 184 (A): 2.445 -0.471 -3.644 0.383 0.841 0.265 RESID 185 (D): -5.040 -0.117 0.726 -1.653 -1.274 -0.953 RESID 186 (S): -1.617 -0.081 -1.035 0.625 0.911 0.154 RESID 187 (E): -1.111 -0.344 -1.057 0.156 0.214 0.103 RESID 188 (G): -3.739 ----- 1.232 0.579 ----- 0.204 RESID 189 (A): 0.917 -0.026 0.247 0.770 -0.254 0.396 RESID 190 (M): 0.259 0.029 0.975 1.738 1.251 -0.091 RESID 191 (D): -0.187 -0.079 0.609 -0.316 -2.392 0.851 RESID 192 (A): 1.373 -0.203 -0.345 0.220 -2.301 0.153 RESID 193 (A): -0.075 0.310 -0.220 0.437 0.242 0.518 RESID 194 (E): 3.210 0.307 -0.315 -1.229 -1.835 0.766 RESID 195 (D): 2.330 -0.002 1.295 0.395 -1.510 0.104 RESID 196 (H): 5.269 -0.151 -0.212 1.282 1.228 0.518 RESID 197 (R): 3.988 -1.177 -0.365 0.198 0.414 -0.501 RESID 198 (Q): -3.323 -0.514 0.573 0.965 -0.999 0.333 RESID 199 (G): -0.268 ----- 0.099 0.492 ----- -0.261 RESID 200 (I): 1.691 -0.475 1.174 1.953 -1.899 -0.594 RESID 201 (A): 0.021 0.285 0.271 -1.178 -0.411 0.115 RESID 202 (R): -0.275 -0.439 0.959 1.083 1.104 0.183 RESID 203 (N): -2.008 -0.292 0.372 -0.160 0.013 0.119 RESID 204 (H): 3.205 -0.247 -1.096 1.639 0.862 0.723 RESID 205 (Y): -2.000 -0.381 -0.296 0.241 -0.625 -0.172 RESID 206 (D): -4.738 -0.481 0.394 1.783 -0.122 -0.215 RESID 207 (C): 1.106 -0.027 -2.023 0.573 -3.749 -0.144 RESID 208 (G): 2.157 ----- -0.471 -0.188 ----- 0.205 RESID 209 (Y): -1.990 -0.592 1.174 8.475 0.382 0.123 RESID 210 (E): -3.237 0.123 0.229 0.701 -1.357 1.032 RESID 211 (M): 2.743 -0.245 ----- -1.084 0.673 0.463 RESID 212 (H): 0.267 -0.046 0.727 -0.013 3.817 0.274 RESID 213 (T): -5.884 -0.151 0.038 -0.998 -0.438 0.365 RESID 214 (C): -0.001 -0.446 ----- 0.924 ----- -0.659 RESID 215 (L): -0.215 -0.479 -2.395 -0.001 -0.673 -1.185 RESID 216 (G): -4.330 ----- -1.416 0.088 ----- -0.387 RESID 217 (E): -6.403 0.014 0.748 -0.496 -0.404 -0.205 RESID 218 (M): 4.602 -0.467 -1.387 1.027 0.170 -0.732 RESID 219 (Y): -6.309 -0.003 -0.010 -4.747 -2.921 -0.628 RESID 220 (V): -6.703 -0.233 -2.227 -1.565 0.525 -0.722 RESID 221 (S): -1.044 0.106 -0.603 -1.627 0.249 0.185 RESID 222 (D): -0.117 0.114 -0.442 -1.605 0.738 0.471 RESID 223 (E): 0.237 0.364 -1.192 -1.288 -0.244 0.353 RESID 224 (R): -0.627 0.093 2.407 -0.513 1.369 0.057 RESID 225 (F): -2.089 -0.424 -0.355 -0.169 0.460 -0.741 RESID 226 (T): -0.563 -0.577 -0.158 -0.745 -0.160 -0.034 RESID 227 (R): -5.947 -0.440 0.378 -0.333 0.000 -0.210 RESID 228 (N): -0.517 0.018 1.022 -0.346 -0.064 -0.832 RESID 229 (I): 1.692 -0.108 0.762 0.634 0.904 1.149 RESID 230 (D): -1.616 0.097 -0.655 -0.578 -1.016 0.019 RESID 231 (A): 0.940 -0.026 1.038 0.406 0.282 -0.592 RESID 232 (A): -2.658 -0.086 1.084 1.059 -0.564 -0.195 RESID 233 (K): -2.026 -0.211 ----- 1.464 1.165 -1.207 RESID 234 (P): ----- -0.167 -0.178 -0.144 0.059 ----- RESID 235 (G): 0.210 ----- -1.003 0.098 ----- 0.360 RESID 236 (L): 3.013 0.173 -0.126 0.207 -0.164 -0.069 RESID 237 (A): 5.190 -0.073 0.333 1.251 0.007 2.311 RESID 238 (A): -2.706 -0.189 0.279 0.192 -0.890 0.491 RESID 239 (Y): 0.945 -0.020 0.284 0.529 1.281 0.381 RESID 240 (M): -1.848 -0.587 -0.136 1.500 1.880 0.688 RESID 241 (R): -2.160 -0.402 -0.242 1.272 -1.332 1.181 RESID 242 (D): 1.114 -0.206 0.535 0.635 -0.787 0.318 RESID 243 (A): 4.128 0.216 0.411 0.513 0.790 1.003 RESID 244 (I): 1.115 0.209 2.467 1.355 -0.428 0.641 RESID 245 (L): 1.544 0.136 0.670 0.791 -0.634 0.466 RESID 246 (A): 0.938 0.255 1.643 0.207 -1.049 0.377 RESID 247 (N): 0.540 0.275 0.290 0.365 1.902 1.238 RESID 248 (A): 4.975 -0.051 2.330 1.560 -0.602 0.918 RESID 249 (V): 3.881 -0.194 0.759 1.194 -0.060 0.706 RESID 250 (R): -0.457 0.040 -1.006 1.230 -0.943 0.134 RESID 251 (H): 1.141 -0.087 -1.029 1.229 -0.536 -0.493 RESID 252 (T): 3.114 0.061 ----- 1.965 0.009 0.362 DATA CS_STAT_INFO N RMS: 2.721 ppm Count: 137 Average Difference: 0.303 +/- 2.714 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 149 Average Difference: 0.053 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 1.123 ppm Count: 132 Average Difference: -0.193 +/- 1.111 ppm DATA CS_STAT_INFO CA RMS: 1.300 ppm Count: 141 Average Difference: -0.327 +/- 1.262 ppm DATA CS_STAT_INFO CB RMS: 1.176 ppm Count: 131 Average Difference: 0.017 +/- 1.181 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 137 Average Difference: -0.120 +/- 0.588 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 112 (I): N 120.180 120.180 123.315 -3.135 RESID 112 (I): HA 4.320 4.320 4.221 0.099 RESID 112 (I): C 176.436 176.436 175.403 1.033 RESID 112 (I): CA 61.350 61.350 61.427 -0.077 RESID 112 (I): CB 38.688 38.688 36.527 2.161 RESID 112 (I): H 8.735 8.735 8.192 0.543 RESID 113 (N): N 125.593 125.593 127.945 -2.352 RESID 113 (N): HA 4.915 4.915 4.932 -0.017 RESID 113 (N): C 174.326 174.326 174.112 0.214 RESID 113 (N): CA 52.993 52.993 53.069 -0.076 RESID 113 (N): CB 37.402 37.402 38.723 -1.321 RESID 113 (N): H 8.939 8.939 8.898 0.041 RESID 114 (L): N 120.224 120.224 124.523 -4.299 RESID 114 (L): HA 4.943 4.943 4.715 0.228 RESID 114 (L): C 176.954 176.954 176.060 0.894 RESID 114 (L): CA 53.421 53.421 53.969 -0.548 RESID 114 (L): CB 46.761 46.761 46.240 0.521 RESID 114 (L): H 7.667 7.667 7.805 -0.138 RESID 115 (T): N 114.226 114.226 112.877 1.349 RESID 115 (T): HA 4.661 4.661 4.692 -0.031 RESID 115 (T): CA 60.696 60.696 58.482 2.214 RESID 115 (T): CB 67.843 67.843 69.205 -1.362 RESID 115 (T): H 9.357 9.357 8.311 1.046 RESID 116 (P): HA 4.150 4.150 3.993 0.157 RESID 116 (P): C 179.425 179.425 178.686 0.739 RESID 116 (P): CA 66.423 66.423 65.881 0.542 RESID 116 (P): CB 31.661 31.661 31.797 -0.137 RESID 117 (E): N 116.894 116.894 115.871 1.023 RESID 117 (E): HA 4.117 4.117 4.307 -0.190 RESID 117 (E): C 179.580 179.580 179.106 0.474 RESID 117 (E): CA 60.388 60.388 58.999 1.389 RESID 117 (E): CB 28.810 28.810 28.864 -0.054 RESID 117 (E): H 8.731 8.731 8.809 -0.078 RESID 118 (E): N 120.845 120.845 120.562 0.283 RESID 118 (E): HA 4.011 4.011 4.152 -0.141 RESID 118 (E): C 178.520 178.520 178.745 -0.225 RESID 118 (E): CA 58.955 58.955 58.843 0.112 RESID 118 (E): CB 31.576 31.576 29.652 1.924 RESID 118 (E): H 7.779 7.779 7.848 -0.069 RESID 119 (K): N 117.419 117.419 120.029 -2.610 RESID 119 (K): HA 3.741 3.741 4.062 -0.321 RESID 119 (K): C 178.034 178.034 179.187 -1.153 RESID 119 (K): CA 60.446 60.446 59.667 0.779 RESID 119 (K): CB 32.524 32.524 32.061 0.463 RESID 119 (K): H 8.723 8.723 8.495 0.228 RESID 120 (F): N 117.618 117.618 116.649 0.969 RESID 120 (F): HA 4.662 4.662 4.353 0.309 RESID 120 (F): CA 60.444 60.444 60.718 -0.274 RESID 120 (F): CB 38.788 38.788 37.940 0.848 RESID 120 (F): H 7.819 7.819 7.370 0.449 RESID 121 (E): N 119.300 119.300 120.011 -0.711 RESID 121 (E): HA 3.793 3.793 4.089 -0.296 RESID 121 (E): C 177.602 177.602 178.311 -0.709 RESID 121 (E): CA 59.453 59.453 59.321 0.132 RESID 121 (E): CB 29.815 29.815 29.523 0.292 RESID 121 (E): H 7.898 7.898 7.733 0.165 RESID 122 (V): N 112.645 112.645 116.144 -3.499 RESID 122 (V): HA 3.939 3.939 4.022 -0.083 RESID 122 (V): C 177.072 177.072 175.650 1.422 RESID 122 (V): CA 64.288 64.288 62.904 1.384 RESID 122 (V): CB 33.050 33.050 32.402 0.648 RESID 122 (V): H 7.668 7.668 7.745 -0.077 RESID 123 (F): N 116.335 116.335 117.651 -1.316 RESID 123 (F): HA 5.020 5.020 4.813 0.207 RESID 123 (F): C 177.796 177.796 176.599 1.197 RESID 123 (F): CA 56.368 56.368 57.895 -1.527 RESID 123 (F): CB 40.644 40.644 41.743 -1.099 RESID 123 (F): H 8.632 8.632 8.433 0.199 RESID 124 (G): N 112.227 112.227 110.639 1.588 RESID 124 (G): C 174.159 174.159 175.120 -0.961 RESID 124 (G): CA 46.478 46.478 47.704 -1.226 RESID 124 (G): H 7.974 7.974 8.607 -0.633 RESID 125 (D): N 124.513 124.513 121.498 3.015 RESID 125 (D): HA 4.613 4.613 5.043 -0.430 RESID 125 (D): C 175.890 175.890 174.909 0.981 RESID 125 (D): CA 54.541 54.541 54.273 0.269 RESID 125 (D): CB 40.610 40.610 42.961 -2.351 RESID 125 (D): H 8.650 8.650 8.858 -0.208 RESID 126 (F): N 121.949 121.949 122.918 -0.969 RESID 126 (F): HA 4.152 4.152 4.491 -0.339 RESID 126 (F): C 173.533 173.533 173.782 -0.249 RESID 126 (F): CA 58.831 58.831 58.408 0.423 RESID 126 (F): CB 39.973 39.973 39.468 0.505 RESID 126 (F): H 7.640 7.640 7.836 -0.196 RESID 127 (D): N 125.341 125.341 127.966 -2.625 RESID 127 (D): HA 4.908 4.908 4.412 0.496 RESID 127 (D): CA 48.718 48.718 50.228 -1.510 RESID 127 (D): CB 41.151 41.151 41.977 -0.826 RESID 127 (D): H 7.764 7.764 7.375 0.389 RESID 128 (P): HA 3.722 3.722 3.626 0.096 RESID 128 (P): C 179.160 179.160 177.856 1.304 RESID 128 (P): CA 63.531 63.531 64.754 -1.223 RESID 128 (P): CB 32.580 32.580 31.898 0.683 RESID 129 (D): N 117.916 117.916 117.965 -0.049 RESID 129 (D): HA 4.352 4.352 4.225 0.127 RESID 129 (D): C 178.271 178.271 178.120 0.151 RESID 129 (D): CA 56.905 56.905 57.638 -0.733 RESID 129 (D): CB 39.712 39.712 40.039 -0.327 RESID 129 (D): H 7.758 7.758 8.315 -0.557 RESID 130 (Q): N 116.475 116.475 116.771 -0.296 RESID 130 (Q): HA 3.827 3.827 3.975 -0.148 RESID 130 (Q): C 176.033 176.033 178.568 -2.535 RESID 130 (Q): CA 57.050 57.050 58.698 -1.648 RESID 130 (Q): CB 27.825 27.825 28.540 -0.714 RESID 130 (Q): H 7.015 7.015 8.130 -1.115 RESID 131 (Y): N 114.293 114.293 116.793 -2.500 RESID 131 (Y): HA 4.716 4.716 4.480 0.236 RESID 131 (Y): C 174.868 174.868 177.919 -3.051 RESID 131 (Y): CA 57.346 57.346 56.234 1.111 RESID 131 (Y): CB 39.648 39.648 37.117 2.531 RESID 131 (Y): H 6.769 6.769 7.284 -0.515 RESID 132 (E): N 119.006 119.006 121.028 -2.022 RESID 132 (E): HA 3.928 3.928 3.984 -0.056 RESID 132 (E): C 178.378 178.378 178.572 -0.194 RESID 132 (E): CA 60.171 60.171 59.968 0.203 RESID 132 (E): CB 30.065 30.065 29.537 0.528 RESID 132 (E): H 6.833 6.833 8.378 -1.545 RESID 133 (E): N 119.319 119.319 118.930 0.389 RESID 133 (E): HA 4.022 4.022 3.953 0.069 RESID 133 (E): C 177.728 177.728 178.831 -1.103 RESID 133 (E): CA 59.325 59.325 59.212 0.113 RESID 133 (E): CB 28.294 28.294 29.058 -0.764 RESID 133 (E): H 8.611 8.611 7.619 0.992 RESID 134 (E): N 122.908 122.908 119.439 3.469 RESID 134 (E): HA 3.826 3.826 3.945 -0.119 RESID 134 (E): C 177.780 177.780 178.908 -1.128 RESID 134 (E): CA 59.062 59.062 58.599 0.463 RESID 134 (E): CB 28.532 28.532 28.892 -0.360 RESID 134 (E): H 8.094 8.094 7.769 0.325 RESID 135 (V): N 118.079 118.079 120.233 -2.154 RESID 135 (V): HA 3.342 3.342 3.531 -0.189 RESID 135 (V): C 177.633 177.633 177.691 -0.058 RESID 135 (V): CA 65.657 65.657 65.599 0.058 RESID 135 (V): CB 31.449 31.449 31.645 -0.196 RESID 135 (V): H 8.085 8.085 7.531 0.554 RESID 136 (R): N 117.865 117.865 119.934 -2.069 RESID 136 (R): HA 3.125 3.125 3.959 -0.834 RESID 136 (R): C 179.034 179.034 177.687 1.347 RESID 136 (R): CA 59.253 59.253 58.742 0.510 RESID 136 (R): CB 29.856 29.856 29.674 0.182 RESID 136 (R): H 7.456 7.456 7.854 -0.398 RESID 137 (E): N 120.727 120.727 117.752 2.975 RESID 137 (E): HA 3.714 3.714 4.068 -0.354 RESID 137 (E): C 178.690 178.690 178.698 -0.008 RESID 137 (E): CA 59.274 59.274 58.524 0.750 RESID 137 (E): CB 29.360 29.360 29.725 -0.365 RESID 137 (E): H 8.517 8.517 7.656 0.861 RESID 138 (R): N 115.311 115.311 118.448 -3.137 RESID 138 (R): HA 3.567 3.567 3.925 -0.358 RESID 138 (R): C 178.897 178.897 177.584 1.313 RESID 138 (R): CA 58.754 58.754 58.212 0.542 RESID 138 (R): CB 29.960 29.960 29.222 0.738 RESID 138 (R): H 8.090 8.090 7.536 0.554 RESID 139 (W): N 114.241 114.241 117.655 -3.414 RESID 139 (W): HA 5.078 5.078 4.811 0.267 RESID 139 (W): C 177.169 177.169 177.089 0.080 RESID 139 (W): CA 56.174 56.174 57.667 -1.494 RESID 139 (W): CB 28.194 28.194 29.876 -1.682 RESID 139 (W): H 7.805 7.805 7.160 0.645 RESID 140 (G): N 110.185 110.185 107.031 3.154 RESID 140 (G): C 173.518 173.518 173.960 -0.442 RESID 140 (G): CA 46.717 46.717 46.721 -0.004 RESID 140 (G): H 7.639 7.639 7.974 -0.335 RESID 141 (N): N 116.211 116.211 112.202 4.009 RESID 141 (N): HA 5.069 5.069 4.802 0.267 RESID 141 (N): C 175.838 175.838 174.375 1.463 RESID 141 (N): CA 52.249 52.249 52.483 -0.234 RESID 141 (N): CB 38.104 38.104 38.343 -0.239 RESID 141 (N): H 8.387 8.387 8.146 0.241 RESID 142 (T): N 110.347 110.347 115.020 -4.673 RESID 142 (T): HA 4.704 4.704 4.497 0.207 RESID 142 (T): C 175.832 175.832 175.015 0.817 RESID 142 (T): CA 61.180 61.180 61.053 0.127 RESID 142 (T): CB 72.857 72.857 70.022 2.835 RESID 142 (T): H 7.907 7.907 7.625 0.282 RESID 143 (D): N 123.392 123.392 127.668 -4.276 RESID 143 (D): HA 4.565 4.565 4.363 0.202 RESID 143 (D): C 178.225 178.225 177.384 0.841 RESID 143 (D): CA 57.387 57.387 57.891 -0.504 RESID 143 (D): CB 40.346 40.346 40.416 -0.070 RESID 143 (D): H 8.985 8.985 8.840 0.145 RESID 144 (A): N 122.309 122.309 121.376 0.933 RESID 144 (A): HA 3.963 3.963 3.524 0.439 RESID 144 (A): C 179.688 179.688 178.396 1.292 RESID 144 (A): CA 55.136 55.136 54.683 0.453 RESID 144 (A): CB 17.566 17.566 17.523 0.043 RESID 144 (A): H 8.476 8.476 8.116 0.360 RESID 145 (Y): N 117.438 117.438 118.891 -1.453 RESID 145 (Y): HA 4.283 4.283 4.109 0.174 RESID 145 (Y): C 177.433 177.433 177.310 0.123 RESID 145 (Y): CA 62.243 62.243 60.161 2.082 RESID 145 (Y): CB 40.171 40.171 38.322 1.849 RESID 145 (Y): H 8.432 8.432 7.575 0.857 RESID 146 (R): N 119.518 119.518 117.815 1.703 RESID 146 (R): HA 3.847 3.847 3.627 0.220 RESID 146 (R): C 179.450 179.450 178.993 0.457 RESID 146 (R): CA 60.242 60.242 58.897 1.345 RESID 146 (R): CB 30.115 30.115 29.239 0.876 RESID 146 (R): H 7.787 7.787 7.763 0.024 RESID 147 (Q): N 118.457 118.457 118.184 0.273 RESID 147 (Q): HA 4.101 4.101 4.097 0.004 RESID 147 (Q): C 178.807 178.807 178.096 0.711 RESID 147 (Q): CA 59.183 59.183 58.456 0.727 RESID 147 (Q): CB 28.878 28.878 28.300 0.578 RESID 147 (Q): H 8.960 8.960 7.925 1.035 RESID 148 (S): N 115.758 115.758 116.278 -0.520 RESID 148 (S): HA 4.979 4.979 4.121 0.858 RESID 148 (S): C 178.074 178.074 176.469 1.605 RESID 148 (S): CA 61.511 61.511 61.683 -0.172 RESID 148 (S): CB 63.392 63.392 62.850 0.542 RESID 148 (S): H 8.604 8.604 7.794 0.810 RESID 149 (K): N 125.190 125.190 119.582 5.608 RESID 149 (K): HA 4.022 4.022 3.936 0.086 RESID 149 (K): C 178.788 178.788 179.219 -0.431 RESID 149 (K): CA 58.707 58.707 58.402 0.305 RESID 149 (K): CB 31.465 31.465 31.596 -0.131 RESID 149 (K): H 8.405 8.405 7.425 0.980 RESID 150 (E): N 118.050 118.050 119.552 -1.502 RESID 150 (E): HA 4.023 4.023 3.987 0.036 RESID 150 (E): C 179.065 179.065 178.612 0.453 RESID 150 (E): CA 58.880 58.880 59.229 -0.349 RESID 150 (E): CB 29.660 29.660 29.591 0.069 RESID 150 (E): H 7.509 7.509 7.752 -0.243 RESID 151 (K): N 118.439 118.439 115.342 3.097 RESID 151 (K): HA 3.782 3.782 4.089 -0.307 RESID 151 (K): C 178.865 178.865 178.659 0.206 RESID 151 (K): CA 59.365 59.365 58.297 1.068 RESID 151 (K): CB 32.923 32.923 32.198 0.725 RESID 151 (K): H 8.296 8.296 8.044 0.252 RESID 152 (T): N 106.470 106.470 115.794 -9.324 RESID 152 (T): HA 4.407 4.407 3.543 0.864 RESID 152 (T): CA 63.772 63.772 64.924 -1.152 RESID 152 (T): CB 70.040 70.040 68.616 1.424 RESID 152 (T): H 8.304 8.304 8.065 0.239 RESID 153 (A): N 123.491 123.491 123.523 -0.032 RESID 153 (A): HA 4.252 4.252 4.134 0.118 RESID 153 (A): C 178.775 178.775 178.726 0.049 RESID 153 (A): CA 54.906 54.906 54.552 0.354 RESID 153 (A): CB 18.604 18.604 18.332 0.272 RESID 153 (A): H 7.318 7.318 7.469 -0.151 RESID 154 (S): N 108.783 108.783 111.578 -2.795 RESID 154 (S): HA 4.569 4.569 4.428 0.141 RESID 154 (S): C 174.926 174.926 174.252 0.674 RESID 154 (S): CA 57.983 57.983 58.455 -0.472 RESID 154 (S): H 7.295 7.295 7.577 -0.282 RESID 155 (Y): N 121.552 121.552 120.460 1.092 RESID 155 (Y): HA 5.148 5.148 4.560 0.588 RESID 155 (Y): C 177.850 177.850 175.952 1.898 RESID 155 (Y): CA 54.351 54.351 56.504 -2.153 RESID 155 (Y): CB 36.657 36.657 38.004 -1.347 RESID 155 (Y): H 7.129 7.129 7.570 -0.441 RESID 156 (T): N 116.123 116.123 117.043 -0.920 RESID 156 (T): HA 4.817 4.817 4.697 0.120 RESID 156 (T): C 175.913 175.913 175.476 0.437 RESID 156 (T): CA 60.021 60.021 59.268 0.753 RESID 156 (T): CB 72.051 72.051 71.177 0.874 RESID 156 (T): H 9.749 9.749 9.154 0.595 RESID 157 (K): N 121.193 121.193 122.762 -1.569 RESID 157 (K): HA 3.874 3.874 4.129 -0.255 RESID 157 (K): C 177.224 177.224 178.486 -1.262 RESID 157 (K): CA 61.575 61.575 60.552 1.023 RESID 157 (K): CB 31.986 31.986 32.441 -0.455 RESID 157 (K): H 9.322 9.322 8.826 0.496 RESID 158 (E): N 115.842 115.842 118.661 -2.819 RESID 158 (E): HA 4.015 4.015 3.957 0.058 RESID 158 (E): C 179.589 179.589 178.606 0.983 RESID 158 (E): CA 59.880 59.880 60.307 -0.427 RESID 158 (E): CB 28.939 28.939 28.285 0.654 RESID 158 (E): H 8.414 8.414 8.843 -0.429 RESID 159 (D): N 119.833 119.833 119.529 0.304 RESID 159 (D): HA 4.145 4.145 4.186 -0.041 RESID 159 (D): C 177.210 177.210 178.439 -1.229 RESID 159 (D): CA 57.273 57.273 56.982 0.291 RESID 159 (D): CB 40.562 40.562 39.836 0.726 RESID 159 (D): H 7.341 7.341 8.177 -0.836 RESID 160 (W): N 117.696 117.696 120.926 -3.230 RESID 160 (W): HA 4.227 4.227 4.248 -0.021 RESID 160 (W): C 178.283 178.283 178.482 -0.199 RESID 160 (W): CA 60.400 60.400 60.237 0.163 RESID 160 (W): CB 29.643 29.643 29.422 0.221 RESID 160 (W): H 7.892 7.892 7.533 0.359 RESID 161 (Q): N 118.386 118.386 119.305 -0.919 RESID 161 (Q): HA 3.841 3.841 3.863 -0.022 RESID 161 (Q): C 177.368 177.368 178.232 -0.864 RESID 161 (Q): CA 58.701 58.701 58.828 -0.126 RESID 161 (Q): CB 28.879 28.879 28.229 0.650 RESID 161 (Q): H 8.665 8.665 8.396 0.269 RESID 162 (R): N 120.270 120.270 119.793 0.477 RESID 162 (R): HA 4.039 4.039 4.066 -0.027 RESID 162 (R): C 178.441 178.441 179.042 -0.601 RESID 162 (R): CA 59.688 59.688 59.316 0.372 RESID 162 (R): CB 28.707 28.707 29.963 -1.256 RESID 162 (R): H 7.530 7.530 7.614 -0.084 RESID 163 (I): N 119.856 119.856 120.584 -0.728 RESID 163 (I): HA 3.272 3.272 3.741 -0.469 RESID 163 (I): C 179.233 179.233 178.206 1.027 RESID 163 (I): CA 65.686 65.686 65.147 0.539 RESID 163 (I): CB 38.278 38.278 38.008 0.270 RESID 163 (I): H 7.971 7.971 8.171 -0.200 RESID 164 (Q): N 121.268 121.268 118.585 2.683 RESID 164 (Q): HA 4.266 4.266 3.951 0.315 RESID 164 (Q): C 178.794 178.794 178.321 0.473 RESID 164 (Q): CA 58.115 58.115 58.861 -0.746 RESID 164 (Q): CB 29.475 29.475 27.863 1.612 RESID 164 (Q): H 8.601 8.601 8.653 -0.052 RESID 165 (D): N 122.162 122.162 119.449 2.713 RESID 165 (D): HA 4.428 4.428 4.297 0.131 RESID 165 (D): C 179.896 179.896 178.380 1.516 RESID 165 (D): CA 57.546 57.546 57.495 0.052 RESID 165 (D): CB 39.524 39.524 40.669 -1.145 RESID 165 (D): H 8.711 8.711 8.463 0.249 RESID 166 (E): N 121.227 121.227 119.892 1.335 RESID 166 (E): HA 3.956 3.956 4.037 -0.081 RESID 166 (E): C 180.125 180.125 178.490 1.635 RESID 166 (E): CA 59.288 59.288 59.244 0.044 RESID 166 (E): CB 29.458 29.458 29.448 0.010 RESID 166 (E): H 8.566 8.566 7.659 0.907 RESID 167 (A): N 123.246 123.246 122.640 0.606 RESID 167 (A): HA 4.255 4.255 3.862 0.393 RESID 167 (A): C 180.675 180.675 179.696 0.979 RESID 167 (A): CA 55.207 55.207 55.386 -0.179 RESID 167 (A): CB 18.141 18.141 18.382 -0.241 RESID 167 (A): H 7.929 7.929 7.896 0.033 RESID 168 (D): N 120.476 120.476 119.112 1.364 RESID 168 (D): HA 4.441 4.441 4.137 0.304 RESID 168 (D): C 178.499 178.499 178.328 0.171 RESID 168 (D): CA 57.433 57.433 58.535 -1.102 RESID 168 (D): CB 40.758 40.758 40.118 0.640 RESID 168 (D): H 8.670 8.670 8.266 0.404 RESID 169 (E): N 120.325 120.325 120.123 0.202 RESID 169 (E): HA 4.041 4.041 3.962 0.079 RESID 169 (E): C 178.994 178.994 178.842 0.152 RESID 169 (E): CA 59.375 59.375 59.273 0.103 RESID 169 (E): CB 28.864 28.864 29.652 -0.788 RESID 169 (E): H 8.079 8.079 7.861 0.218 RESID 170 (L): N 120.582 120.582 119.043 1.539 RESID 170 (L): HA 4.131 4.131 3.953 0.178 RESID 170 (L): C 179.013 179.013 178.618 0.395 RESID 170 (L): CA 58.045 58.045 57.525 0.520 RESID 170 (L): CB 41.675 41.675 41.614 0.061 RESID 170 (L): H 7.615 7.615 8.124 -0.509 RESID 171 (T): N 118.834 118.834 116.520 2.314 RESID 171 (T): HA 4.036 4.036 3.730 0.306 RESID 171 (T): C 175.899 175.899 176.472 -0.573 RESID 171 (T): CA 68.163 68.163 67.170 0.993 RESID 171 (T): CB 68.338 68.338 68.555 -0.217 RESID 171 (T): H 8.815 8.815 8.016 0.799 RESID 172 (R): N 118.894 118.894 121.328 -2.434 RESID 172 (R): HA 3.885 3.885 3.914 -0.029 RESID 172 (R): C 179.660 179.660 178.865 0.795 RESID 172 (R): CA 60.269 60.269 60.128 0.141 RESID 172 (R): CB 29.990 29.990 30.100 -0.110 RESID 172 (R): H 8.249 8.249 8.618 -0.369 RESID 173 (R): N 120.681 120.681 118.700 1.981 RESID 173 (R): HA 4.030 4.030 4.232 -0.202 RESID 173 (R): C 179.645 179.645 178.970 0.675 RESID 173 (R): CA 59.615 59.615 59.099 0.516 RESID 173 (R): CB 30.566 30.566 29.746 0.820 RESID 173 (R): H 7.961 7.961 7.808 0.153 RESID 174 (F): N 118.546 118.546 120.483 -1.937 RESID 174 (F): HA 4.292 4.292 4.397 -0.105 RESID 174 (F): C 178.154 178.154 178.266 -0.112 RESID 174 (F): CA 63.590 63.590 59.635 3.955 RESID 174 (F): CB 40.383 40.383 38.129 2.254 RESID 174 (F): H 8.548 8.548 7.977 0.571 RESID 175 (V): N 118.935 118.935 120.630 -1.695 RESID 175 (V): HA 3.373 3.373 3.809 -0.436 RESID 175 (V): C 177.099 177.099 178.339 -1.240 RESID 175 (V): CA 67.334 67.334 66.515 0.819 RESID 175 (V): CB 31.745 31.745 31.187 0.558 RESID 175 (V): H 8.770 8.770 8.770 -0.000 RESID 176 (A): N 120.243 120.243 122.010 -1.767 RESID 176 (A): HA 4.162 4.162 4.069 0.093 RESID 176 (A): C 181.643 181.643 179.131 2.512 RESID 176 (A): CA 55.105 55.105 55.172 -0.067 RESID 176 (A): CB 17.765 17.765 18.729 -0.964 RESID 176 (A): H 7.967 7.967 7.810 0.157 RESID 177 (L): N 121.411 121.411 115.463 5.948 RESID 177 (L): HA 3.938 3.938 4.420 -0.482 RESID 177 (L): C 178.694 178.694 178.359 0.335 RESID 177 (L): CA 58.611 58.611 57.323 1.288 RESID 177 (L): CB 41.513 41.513 42.229 -0.716 RESID 177 (L): H 7.634 7.634 8.022 -0.388 RESID 178 (M): N 118.652 118.652 120.432 -1.780 RESID 178 (M): HA 3.564 3.564 3.753 -0.189 RESID 178 (M): C 181.569 181.569 178.320 3.249 RESID 178 (M): CA 59.718 59.718 57.678 2.040 RESID 178 (M): CB 33.450 33.450 31.143 2.307 RESID 178 (M): H 7.940 7.940 8.597 -0.657 RESID 179 (D): N 121.310 121.310 121.239 0.071 RESID 179 (D): HA 4.371 4.371 4.328 0.043 RESID 179 (D): C 177.730 177.730 177.850 -0.120 RESID 179 (D): CA 56.932 56.932 56.693 0.239 RESID 179 (D): CB 39.826 39.826 39.925 -0.099 RESID 179 (D): H 9.022 9.022 8.447 0.575 RESID 180 (A): N 120.199 120.199 119.992 0.207 RESID 180 (A): HA 4.357 4.357 4.247 0.110 RESID 180 (A): C 177.935 177.935 178.119 -0.184 RESID 180 (A): CA 52.276 52.276 52.287 -0.011 RESID 180 (A): CB 19.028 19.028 18.439 0.589 RESID 180 (A): H 7.667 7.667 7.643 0.024 RESID 181 (G): N 107.115 107.115 106.576 0.539 RESID 181 (G): C 175.650 175.650 174.394 1.256 RESID 181 (G): CA 45.480 45.480 44.937 0.543 RESID 181 (G): H 7.916 7.916 7.914 0.002 RESID 182 (E): N 120.055 120.055 121.642 -1.587 RESID 182 (E): HA 4.701 4.701 4.647 0.054 RESID 182 (E): CA 54.158 54.158 53.219 0.939 RESID 182 (E): CB 28.461 28.461 30.520 -2.059 RESID 182 (E): H 7.887 7.887 7.640 0.247 RESID 183 (P): HA 4.729 4.729 4.500 0.229 RESID 183 (P): C 177.156 177.156 176.981 0.175 RESID 183 (P): CA 62.595 62.595 62.966 -0.371 RESID 183 (P): CB 33.002 33.002 32.396 0.606 RESID 184 (A): N 124.966 124.966 122.909 2.057 RESID 184 (A): HA 3.372 3.372 3.781 -0.409 RESID 184 (A): C 173.383 173.383 177.545 -4.162 RESID 184 (A): CA 54.234 54.234 53.757 0.477 RESID 184 (A): CB 19.100 19.100 18.293 0.807 RESID 184 (A): H 9.082 9.082 8.641 0.441 RESID 185 (D): N 107.028 107.028 112.366 -5.338 RESID 185 (D): HA 4.474 4.474 4.516 -0.042 RESID 185 (D): C 176.790 176.790 175.944 0.846 RESID 185 (D): CA 50.914 50.914 52.767 -1.853 RESID 185 (D): CB 39.354 39.354 39.994 -0.640 RESID 185 (D): H 7.364 7.364 8.259 -0.895 RESID 186 (S): N 113.421 113.421 117.504 -4.083 RESID 186 (S): HA 4.328 4.328 4.412 -0.084 RESID 186 (S): C 174.699 174.699 175.742 -1.043 RESID 186 (S): CA 57.769 57.769 59.316 -1.546 RESID 186 (S): CB 65.781 65.781 64.679 1.102 RESID 186 (S): H 7.676 7.676 7.434 0.242 RESID 187 (E): N 121.832 121.832 125.284 -3.452 RESID 187 (E): HA 3.698 3.698 4.066 -0.368 RESID 187 (E): C 178.242 178.242 178.789 -0.547 RESID 187 (E): CA 60.525 60.525 60.130 0.395 RESID 187 (E): CB 29.271 29.271 29.372 -0.101 RESID 187 (E): H 9.064 9.064 8.968 0.096 RESID 188 (G): N 103.385 103.385 106.425 -3.040 RESID 188 (G): C 176.865 176.865 175.649 1.216 RESID 188 (G): CA 47.142 47.142 46.874 0.268 RESID 188 (G): H 8.688 8.688 8.128 0.560 RESID 189 (A): N 125.710 125.710 124.960 0.750 RESID 189 (A): HA 4.040 4.040 4.012 0.028 RESID 189 (A): C 179.646 179.646 179.206 0.440 RESID 189 (A): CA 55.511 55.511 54.852 0.659 RESID 189 (A): CB 18.211 18.211 18.618 -0.407 RESID 189 (A): H 7.716 7.716 7.262 0.454 RESID 190 (M): N 117.503 117.503 117.290 0.213 RESID 190 (M): HA 4.060 4.060 4.065 -0.005 RESID 190 (M): C 178.705 178.705 177.617 1.088 RESID 190 (M): CA 60.473 60.473 58.645 1.828 RESID 190 (M): CB 33.599 33.599 32.512 1.087 RESID 190 (M): H 8.569 8.569 8.730 -0.161 RESID 191 (D): N 119.826 119.826 119.422 0.404 RESID 191 (D): HA 4.276 4.276 4.421 -0.145 RESID 191 (D): C 178.528 178.528 177.888 0.640 RESID 191 (D): CA 57.152 57.152 56.746 0.406 RESID 191 (D): CB 39.009 39.009 39.737 -0.728 RESID 191 (D): H 8.820 8.820 8.053 0.767 RESID 192 (A): N 123.880 123.880 122.951 0.929 RESID 192 (A): HA 3.905 3.905 4.121 -0.216 RESID 192 (A): C 179.032 179.032 179.484 -0.452 RESID 192 (A): CA 55.448 55.448 55.165 0.283 RESID 192 (A): CB 15.703 15.703 18.189 -2.486 RESID 192 (A): H 7.544 7.544 7.292 0.252 RESID 193 (A): N 120.855 120.855 121.237 -0.382 RESID 193 (A): HA 4.358 4.358 4.002 0.356 RESID 193 (A): C 179.427 179.427 179.620 -0.193 RESID 193 (A): CA 55.521 55.521 55.207 0.314 RESID 193 (A): CB 18.361 18.361 18.131 0.230 RESID 193 (A): H 8.435 8.435 8.052 0.383 RESID 194 (E): N 122.123 122.123 118.869 3.254 RESID 194 (E): HA 4.375 4.375 3.905 0.470 RESID 194 (E): C 178.565 178.565 178.833 -0.268 RESID 194 (E): CA 58.780 58.780 59.881 -1.101 RESID 194 (E): CB 27.301 27.301 29.390 -2.088 RESID 194 (E): H 8.778 8.778 7.923 0.855 RESID 195 (D): N 121.253 121.253 118.824 2.429 RESID 195 (D): HA 4.408 4.408 4.400 0.008 RESID 195 (D): C 179.882 179.882 178.489 1.393 RESID 195 (D): CA 57.421 57.421 57.009 0.412 RESID 195 (D): CB 39.518 39.518 40.922 -1.404 RESID 195 (D): H 8.213 8.213 7.955 0.258 RESID 196 (H): N 124.862 124.862 120.376 4.486 RESID 196 (H): HA 4.172 4.172 4.309 -0.137 RESID 196 (H): C 177.779 177.779 177.638 0.141 RESID 196 (H): CA 61.442 61.442 60.033 1.409 RESID 196 (H): CB 31.474 31.474 30.421 1.053 RESID 196 (H): H 8.857 8.857 8.174 0.683 RESID 197 (R): N 123.019 123.019 119.734 3.285 RESID 197 (R): HA 3.001 3.001 4.254 -1.253 RESID 197 (R): C 178.632 178.632 179.325 -0.693 RESID 197 (R): CA 60.121 60.121 59.708 0.413 RESID 197 (R): CB 30.529 30.529 29.371 1.158 RESID 197 (R): H 8.371 8.371 8.968 -0.597 RESID 198 (Q): N 114.857 114.857 117.051 -2.194 RESID 198 (Q): HA 3.780 3.780 4.320 -0.540 RESID 198 (Q): C 179.002 179.002 178.522 0.480 RESID 198 (Q): CA 58.513 58.513 57.424 1.089 RESID 198 (Q): CB 27.753 27.753 28.855 -1.103 RESID 198 (Q): H 8.283 8.283 8.110 0.173 RESID 199 (G): N 109.227 109.227 109.473 -0.246 RESID 199 (G): C 175.335 175.335 174.808 0.527 RESID 199 (G): CA 46.966 46.966 46.437 0.529 RESID 199 (G): H 8.177 8.177 8.332 -0.155 RESID 200 (I): N 123.036 123.036 121.404 1.632 RESID 200 (I): HA 3.493 3.493 3.653 -0.160 RESID 200 (I): C 178.329 178.329 176.341 1.988 RESID 200 (I): CA 64.940 64.940 62.987 1.953 RESID 200 (I): CB 36.330 36.330 38.390 -2.060 RESID 200 (I): H 7.474 7.474 8.236 -0.762 RESID 201 (A): N 121.122 121.122 120.651 0.471 RESID 201 (A): HA 4.501 4.501 4.091 0.410 RESID 201 (A): C 179.480 179.480 179.144 0.336 RESID 201 (A): CA 53.082 53.082 54.145 -1.063 RESID 201 (A): CB 18.054 18.054 18.454 -0.400 RESID 201 (A): H 7.739 7.739 7.486 0.253 RESID 202 (R): N 115.981 115.981 114.475 1.506 RESID 202 (R): HA 3.853 3.853 4.210 -0.357 RESID 202 (R): C 177.874 177.874 176.315 1.559 RESID 202 (R): CA 58.391 58.391 56.478 1.913 RESID 202 (R): CB 31.163 31.163 29.928 1.235 RESID 202 (R): H 7.968 7.968 7.658 0.310 RESID 203 (N): N 111.860 111.860 114.541 -2.681 RESID 203 (N): HA 4.362 4.362 4.613 -0.251 RESID 203 (N): C 175.317 175.317 175.091 0.226 RESID 203 (N): CA 53.644 53.644 53.738 -0.094 RESID 203 (N): CB 40.307 40.307 40.777 -0.470 RESID 203 (N): H 7.591 7.591 7.349 0.242 RESID 204 (H): N 118.469 118.469 113.861 4.608 RESID 204 (H): HA 4.670 4.670 5.013 -0.343 RESID 204 (H): C 172.483 172.483 173.852 -1.369 RESID 204 (H): CA 59.079 59.079 56.126 2.953 RESID 204 (H): CB 33.877 33.877 31.532 2.345 RESID 204 (H): H 8.389 8.389 7.251 1.138 RESID 205 (Y): N 111.831 111.831 115.172 -3.341 RESID 205 (Y): HA 4.363 4.363 5.007 -0.644 RESID 205 (Y): C 173.387 173.387 173.242 0.145 RESID 205 (Y): CA 56.400 56.400 56.109 0.291 RESID 205 (Y): CB 39.523 39.523 40.079 -0.556 RESID 205 (Y): H 7.240 7.240 7.870 -0.630 RESID 206 (D): N 117.047 117.047 121.634 -4.587 RESID 206 (D): HA 4.033 4.033 4.652 -0.619 RESID 206 (D): C 175.864 175.864 175.815 0.049 RESID 206 (D): CA 56.391 56.391 55.049 1.342 RESID 206 (D): CB 40.166 40.166 41.255 -1.089 RESID 206 (D): H 8.304 8.304 8.465 -0.161 RESID 207 (C): N 125.983 125.983 123.705 2.278 RESID 207 (C): HA 4.694 4.694 4.764 -0.070 RESID 207 (C): C 172.708 172.708 174.909 -2.201 RESID 207 (C): CA 57.910 57.910 57.463 0.447 RESID 207 (C): CB 26.861 26.861 31.621 -4.760 RESID 207 (C): H 7.581 7.581 8.049 -0.468 RESID 208 (G): N 113.288 113.288 108.008 5.280 RESID 208 (G): C 173.509 173.509 173.220 0.289 RESID 208 (G): CA 44.579 44.579 44.318 0.261 RESID 208 (G): H 8.359 8.359 8.468 -0.109 RESID 209 (Y): N 116.731 116.731 119.354 -2.623 RESID 209 (Y): HA 3.965 3.965 4.629 -0.664 RESID 209 (Y): C 177.981 177.981 176.723 1.258 RESID 209 (Y): CA 64.964 64.964 56.527 8.437 RESID 209 (Y): CB 38.046 38.046 37.582 0.464 RESID 209 (Y): H 8.283 8.283 7.932 0.351 RESID 210 (E): N 119.927 119.927 121.638 -1.711 RESID 210 (E): HA 4.089 4.089 4.011 0.078 RESID 210 (E): C 178.511 178.511 178.738 -0.227 RESID 210 (E): CA 60.166 60.166 59.458 0.708 RESID 210 (E): CB 28.747 28.747 29.064 -0.317 RESID 210 (E): H 8.870 8.870 8.481 0.389 RESID 211 (M): N 120.242 120.242 115.327 4.915 RESID 211 (M): HA 3.914 3.914 4.086 -0.172 RESID 211 (M): CA 57.257 57.257 59.000 -1.743 RESID 211 (M): CB 31.938 31.938 31.912 0.026 RESID 211 (M): H 8.047 8.047 8.200 -0.153 RESID 212 (H): N 120.018 120.018 119.800 0.218 RESID 212 (H): HA 3.977 3.977 4.043 -0.066 RESID 212 (H): C 178.034 178.034 177.601 0.433 RESID 212 (H): CA 59.099 59.099 59.145 -0.046 RESID 212 (H): CB 33.381 33.381 29.802 3.579 RESID 212 (H): H 8.647 8.647 8.578 0.069 RESID 213 (T): N 107.780 107.780 111.906 -4.126 RESID 213 (T): HA 3.775 3.775 3.916 -0.141 RESID 213 (T): C 176.569 176.569 176.472 0.097 RESID 213 (T): CA 65.841 65.841 66.677 -0.836 RESID 213 (T): CB 68.584 68.584 68.870 -0.286 RESID 213 (T): H 8.140 8.140 7.781 0.359 RESID 214 (C): N 120.727 120.727 121.288 -0.561 RESID 214 (C): HA 4.039 4.039 4.231 -0.192 RESID 214 (C): CA 63.078 63.078 63.241 -0.163 RESID 214 (C): H 7.337 7.337 7.889 -0.552 RESID 215 (L): N 121.760 121.760 122.220 -0.460 RESID 215 (L): HA 3.406 3.406 3.882 -0.476 RESID 215 (L): C 176.549 176.549 178.912 -2.363 RESID 215 (L): CA 57.581 57.581 57.597 -0.016 RESID 215 (L): CB 40.459 40.459 41.005 -0.546 RESID 215 (L): H 7.696 7.696 8.932 -1.236 RESID 216 (G): N 101.717 101.717 106.228 -4.511 RESID 216 (G): C 174.717 174.717 176.112 -1.395 RESID 216 (G): CA 47.445 47.445 47.480 -0.035 RESID 216 (G): H 7.849 7.849 8.502 -0.653 RESID 217 (E): N 115.126 115.126 121.478 -6.352 RESID 217 (E): HA 4.021 4.021 4.066 -0.045 RESID 217 (E): C 179.892 179.892 179.204 0.688 RESID 217 (E): CA 58.378 58.378 58.780 -0.402 RESID 217 (E): CB 28.933 28.933 28.972 -0.039 RESID 217 (E): H 7.572 7.572 7.901 -0.329 RESID 218 (M): N 123.032 123.032 118.888 4.144 RESID 218 (M): HA 3.993 3.993 4.465 -0.472 RESID 218 (M): C 177.036 177.036 178.306 -1.270 RESID 218 (M): CA 58.596 58.596 57.644 0.952 RESID 218 (M): CB 32.582 32.582 32.550 0.032 RESID 218 (M): H 7.495 7.495 8.344 -0.849 RESID 219 (Y): N 115.483 115.483 121.836 -6.353 RESID 219 (Y): HA 4.174 4.174 4.123 0.051 RESID 219 (Y): C 176.350 176.350 177.163 -0.813 RESID 219 (Y): CA 56.530 56.530 62.071 -5.541 RESID 219 (Y): CB 35.854 35.854 38.675 -2.821 RESID 219 (Y): H 7.521 7.521 8.130 -0.609 RESID 220 (V): N 109.054 109.054 113.683 -4.629 RESID 220 (V): HA 4.022 4.022 4.095 -0.073 RESID 220 (V): C 176.266 176.266 177.266 -1.000 RESID 220 (V): CA 62.095 62.095 64.482 -2.387 RESID 220 (V): CB 32.980 32.980 31.645 1.335 RESID 220 (V): H 6.817 6.817 7.473 -0.656 RESID 221 (S): N 115.276 115.276 115.587 -0.311 RESID 221 (S): HA 4.368 4.368 4.251 0.117 RESID 221 (S): C 174.071 174.071 175.223 -1.152 RESID 221 (S): CA 59.950 59.950 60.552 -0.602 RESID 221 (S): CB 63.608 63.608 63.779 -0.171 RESID 221 (S): H 8.278 8.278 7.592 0.686 RESID 222 (D): N 122.686 122.686 122.161 0.525 RESID 222 (D): HA 4.962 4.962 4.943 0.019 RESID 222 (D): C 176.246 176.246 176.235 0.011 RESID 222 (D): CA 52.489 52.489 53.754 -1.265 RESID 222 (D): CB 41.604 41.604 42.307 -0.703 RESID 222 (D): H 8.238 8.238 7.586 0.652 RESID 223 (E): N 124.836 124.836 123.598 1.238 RESID 223 (E): HA 4.306 4.306 4.093 0.213 RESID 223 (E): C 177.201 177.201 178.338 -1.137 RESID 223 (E): CA 58.566 58.566 59.445 -0.879 RESID 223 (E): CB 29.326 29.326 29.342 -0.016 RESID 223 (E): H 8.932 8.932 9.032 -0.100 RESID 224 (R): N 117.537 117.537 117.690 -0.153 RESID 224 (R): HA 4.102 4.102 4.099 0.003 RESID 224 (R): C 181.161 181.161 178.285 2.876 RESID 224 (R): CA 58.642 58.642 58.342 0.300 RESID 224 (R): CB 30.996 30.996 29.276 1.720 RESID 224 (R): H 8.429 8.429 8.617 -0.188 RESID 225 (F): N 116.733 116.733 119.354 -2.621 RESID 225 (F): HA 4.149 4.149 4.454 -0.305 RESID 225 (F): C 177.880 177.880 177.464 0.416 RESID 225 (F): CA 60.916 60.916 61.476 -0.560 RESID 225 (F): CB 39.728 39.728 38.808 0.920 RESID 225 (F): H 7.830 7.830 7.659 0.171 RESID 226 (T): N 116.162 116.162 116.188 -0.026 RESID 226 (T): HA 3.637 3.637 4.140 -0.503 RESID 226 (T): C 176.142 176.142 176.652 -0.510 RESID 226 (T): CA 67.025 67.025 67.803 -0.778 RESID 226 (T): CB 68.865 68.865 68.849 0.016 RESID 226 (T): H 8.182 8.182 7.948 0.234 RESID 227 (R): N 115.469 115.469 120.598 -5.129 RESID 227 (R): HA 3.984 3.984 4.549 -0.565 RESID 227 (R): C 178.758 178.758 178.399 0.359 RESID 227 (R): CA 59.109 59.109 58.748 0.361 RESID 227 (R): CB 30.331 30.331 30.092 0.239 RESID 227 (R): H 8.388 8.388 8.269 0.119 RESID 228 (N): N 116.518 116.518 117.765 -1.247 RESID 228 (N): HA 4.637 4.637 4.628 0.009 RESID 228 (N): C 177.791 177.791 177.345 0.446 RESID 228 (N): CA 55.214 55.214 55.671 -0.457 RESID 228 (N): CB 38.118 38.118 38.671 -0.553 RESID 228 (N): H 6.883 6.883 7.698 -0.815 RESID 229 (I): N 122.529 122.529 118.600 3.929 RESID 229 (I): HA 3.824 3.824 3.897 -0.073 RESID 229 (I): C 178.564 178.564 177.604 0.960 RESID 229 (I): CA 65.206 65.206 64.774 0.432 RESID 229 (I): CB 39.514 39.514 38.537 0.977 RESID 229 (I): H 8.636 8.636 8.257 0.379 RESID 230 (D): N 118.458 118.458 120.132 -1.674 RESID 230 (D): HA 4.686 4.686 4.537 0.149 RESID 230 (D): C 177.491 177.491 177.842 -0.351 RESID 230 (D): CA 55.594 55.594 56.113 -0.519 RESID 230 (D): CB 38.864 38.864 40.056 -1.192 RESID 230 (D): H 8.866 8.866 8.693 0.173 RESID 231 (A): N 123.132 123.132 122.730 0.402 RESID 231 (A): HA 4.053 4.053 4.105 -0.052 RESID 231 (A): C 179.554 179.554 178.476 1.078 RESID 231 (A): CA 54.925 54.925 54.568 0.357 RESID 231 (A): CB 18.199 18.199 18.079 0.120 RESID 231 (A): H 7.074 7.074 7.882 -0.808 RESID 232 (A): N 116.232 116.232 118.942 -2.710 RESID 232 (A): HA 4.203 4.203 4.308 -0.105 RESID 232 (A): C 178.208 178.208 177.154 1.054 RESID 232 (A): CA 53.686 53.686 52.644 1.042 RESID 232 (A): CB 19.446 19.446 20.047 -0.601 RESID 232 (A): H 7.505 7.505 7.719 -0.214 RESID 233 (K): N 116.503 116.503 118.521 -2.018 RESID 233 (K): HA 4.464 4.464 4.760 -0.296 RESID 233 (K): CA 54.363 54.363 53.136 1.227 RESID 233 (K): CB 34.836 34.836 33.587 1.249 RESID 233 (K): H 6.678 6.678 7.767 -1.089 RESID 234 (P): HA 4.277 4.277 4.414 -0.137 RESID 234 (P): C 177.398 177.398 177.590 -0.192 RESID 234 (P): CA 64.067 64.067 63.544 0.523 RESID 234 (P): CB 31.749 31.749 31.371 0.378 RESID 235 (G): N 112.543 112.543 111.928 0.615 RESID 235 (G): C 174.848 174.848 173.732 1.116 RESID 235 (G): CA 45.098 45.098 45.476 -0.378 RESID 235 (G): H 8.705 8.705 8.667 0.038 RESID 236 (L): N 126.659 126.659 116.976 9.683 RESID 236 (L): HA 4.270 4.270 4.581 -0.311 RESID 236 (L): C 177.242 177.242 176.621 0.621 RESID 236 (L): CA 57.890 57.890 55.622 2.268 RESID 236 (L): CB 41.658 41.658 42.928 -1.270 RESID 236 (L): H 7.919 7.919 7.740 0.179 RESID 237 (A): N 126.005 126.005 124.477 1.528 RESID 237 (A): HA 3.745 3.745 3.903 -0.158 RESID 237 (A): C 179.077 179.077 178.561 0.516 RESID 237 (A): CA 56.464 56.464 55.211 1.253 RESID 237 (A): CB 17.932 17.932 17.898 0.034 RESID 237 (A): H 10.901 10.901 8.718 2.183 RESID 238 (A): N 118.189 118.189 119.397 -1.208 RESID 238 (A): HA 3.764 3.764 3.890 -0.126 RESID 238 (A): C 178.967 178.967 177.987 0.980 RESID 238 (A): CA 54.549 54.549 54.493 0.056 RESID 238 (A): CB 17.675 17.675 18.166 -0.491 RESID 238 (A): H 8.168 8.168 8.255 -0.087 RESID 239 (Y): N 121.259 121.259 118.898 2.361 RESID 239 (Y): HA 4.073 4.073 4.143 -0.070 RESID 239 (Y): C 177.802 177.802 177.044 0.758 RESID 239 (Y): CA 62.144 62.144 60.940 1.204 RESID 239 (Y): CB 39.874 39.874 38.203 1.671 RESID 239 (Y): H 7.940 7.940 7.619 0.321 RESID 240 (M): N 116.383 116.383 118.315 -1.932 RESID 240 (M): HA 3.300 3.300 3.814 -0.514 RESID 240 (M): C 177.926 177.926 177.977 -0.051 RESID 240 (M): CA 60.325 60.325 59.402 0.923 RESID 240 (M): CB 33.236 33.236 32.105 1.131 RESID 240 (M): H 9.169 9.169 8.265 0.904 RESID 241 (R): N 118.201 118.201 120.242 -2.041 RESID 241 (R): HA 3.397 3.397 3.771 -0.374 RESID 241 (R): C 178.188 178.188 178.370 -0.182 RESID 241 (R): CA 60.728 60.728 59.368 1.360 RESID 241 (R): CB 28.104 28.104 29.469 -1.365 RESID 241 (R): H 8.479 8.479 7.278 1.201 RESID 242 (D): N 119.314 119.314 118.649 0.665 RESID 242 (D): HA 4.165 4.165 4.377 -0.212 RESID 242 (D): C 178.707 178.707 178.301 0.406 RESID 242 (D): CA 57.489 57.489 56.744 0.745 RESID 242 (D): CB 39.827 39.827 40.184 -0.357 RESID 242 (D): H 8.016 8.016 7.787 0.229 RESID 243 (A): N 127.195 127.195 123.538 3.657 RESID 243 (A): HA 4.399 4.399 4.119 0.280 RESID 243 (A): C 179.891 179.891 179.433 0.458 RESID 243 (A): CA 54.946 54.946 54.453 0.493 RESID 243 (A): CB 19.100 19.100 18.466 0.634 RESID 243 (A): H 8.620 8.620 7.624 0.996 RESID 244 (I): N 120.697 120.697 119.703 0.994 RESID 244 (I): HA 3.540 3.540 3.326 0.214 RESID 244 (I): C 179.591 179.591 177.084 2.507 RESID 244 (I): CA 65.737 65.737 64.404 1.333 RESID 244 (I): CB 37.579 37.579 37.942 -0.363 RESID 244 (I): H 8.871 8.871 8.294 0.577 RESID 245 (L): N 121.753 121.753 120.147 1.606 RESID 245 (L): HA 3.987 3.987 3.859 0.128 RESID 245 (L): C 179.065 179.065 178.475 0.590 RESID 245 (L): CA 58.462 58.462 57.675 0.787 RESID 245 (L): CB 41.173 41.173 41.825 -0.652 RESID 245 (L): H 8.311 8.311 7.817 0.494 RESID 246 (A): N 121.174 121.174 120.236 0.938 RESID 246 (A): HA 4.081 4.081 3.839 0.242 RESID 246 (A): C 180.864 180.864 179.372 1.492 RESID 246 (A): CA 55.306 55.306 55.093 0.214 RESID 246 (A): CB 16.939 16.939 17.886 -0.947 RESID 246 (A): H 8.100 8.100 7.713 0.387 RESID 247 (N): N 117.391 117.391 117.107 0.284 RESID 247 (N): HA 4.582 4.582 4.296 0.286 RESID 247 (N): C 177.205 177.205 177.174 0.031 RESID 247 (N): CA 56.362 56.362 55.989 0.373 RESID 247 (N): CB 40.264 40.264 38.272 1.992 RESID 247 (N): H 8.948 8.948 7.750 1.198 RESID 248 (A): N 124.544 124.544 119.984 4.560 RESID 248 (A): HA 3.917 3.917 3.893 0.024 RESID 248 (A): C 180.931 180.931 179.186 1.745 RESID 248 (A): CA 55.851 55.851 54.630 1.221 RESID 248 (A): CB 17.991 17.991 18.608 -0.617 RESID 248 (A): H 8.432 8.432 7.649 0.783 RESID 249 (V): N 120.469 120.469 117.672 2.797 RESID 249 (V): HA 3.575 3.575 3.705 -0.130 RESID 249 (V): C 179.608 179.608 177.797 1.811 RESID 249 (V): CA 66.636 66.636 65.587 1.049 RESID 249 (V): CB 31.449 31.449 31.469 -0.020 RESID 249 (V): H 8.214 8.214 7.453 0.761 RESID 250 (R): N 116.667 116.667 116.177 0.490 RESID 250 (R): HA 4.269 4.269 4.204 0.065 RESID 250 (R): C 176.251 176.251 177.230 -0.979 RESID 250 (R): CA 57.938 57.938 57.487 0.451 RESID 250 (R): CB 28.897 28.897 30.736 -1.839 RESID 250 (R): H 7.583 7.583 7.379 0.204 RESID 251 (H): N 115.928 115.928 114.717 1.211 RESID 251 (H): HA 4.472 4.472 4.547 -0.075 RESID 251 (H): C 173.245 173.245 174.694 -1.449 RESID 251 (H): CA 56.667 56.667 55.986 0.681 RESID 251 (H): CB 28.543 28.543 29.825 -1.282 RESID 251 (H): H 7.163 7.163 7.656 -0.493 RESID 252 (T): N 118.280 118.280 114.977 3.303 RESID 252 (T): HA 4.517 4.517 4.582 -0.065 RESID 252 (T): CA 60.673 60.673 58.836 1.837 RESID 252 (T): CB 70.034 70.034 69.957 0.077 RESID 252 (T): H 7.449 7.449 7.245 0.204 N HA C CA CB H RESID 113 (N): -2.352 -0.017 0.214 -0.076 -1.321 0.041 RESID 114 (L): -4.299 0.228 0.894 -0.548 0.521 -0.138 RESID 115 (T): 1.349 -0.031 ----- 2.214 -1.362 1.046 RESID 116 (P): ----- 0.157 0.739 0.542 -0.137 ----- RESID 117 (E): 1.023 -0.190 0.474 1.389 -0.054 -0.078 RESID 118 (E): 0.283 -0.141 -0.225 0.112 1.924 -0.069 RESID 119 (K): -2.610 -0.321 -1.153 0.779 0.463 0.228 RESID 120 (F): 0.969 0.309 ----- -0.274 0.848 0.449 RESID 121 (E): -0.711 -0.296 -0.709 0.132 0.292 0.165 RESID 122 (V): -3.499 -0.083 1.422 1.384 0.648 -0.077 RESID 123 (F): -1.316 0.207 1.197 -1.527 -1.099 0.199 RESID 124 (G): 1.588 ----- -0.961 -1.226 ----- -0.633 RESID 125 (D): 3.015 -0.430 0.981 0.269 -2.351 -0.208 RESID 126 (F): -0.969 -0.339 -0.249 0.423 0.505 -0.196 RESID 127 (D): -2.625 0.496 ----- -1.510 -0.826 0.389 RESID 128 (P): ----- 0.096 1.304 -1.223 0.683 ----- RESID 129 (D): -0.049 0.127 0.151 -0.733 -0.327 -0.557 RESID 130 (Q): -0.296 -0.148 -2.535 -1.648 -0.714 -1.115 RESID 131 (Y): -2.500 0.236 -3.051 1.111 2.531 -0.515 RESID 132 (E): -2.022 -0.056 -0.194 0.203 0.528 -1.545 RESID 133 (E): 0.389 0.069 -1.103 0.113 -0.764 0.992 RESID 134 (E): 3.469 -0.119 -1.128 0.463 -0.360 0.325 RESID 135 (V): -2.154 -0.189 -0.058 0.058 -0.196 0.554 RESID 136 (R): -2.069 -0.834 1.347 0.510 0.182 -0.398 RESID 137 (E): 2.975 -0.354 -0.008 0.750 -0.365 0.861 RESID 138 (R): -3.137 -0.358 1.313 0.542 0.738 0.554 RESID 139 (W): -3.414 0.267 0.080 -1.494 -1.682 0.645 RESID 140 (G): 3.154 ----- -0.442 -0.004 ----- -0.335 RESID 141 (N): 4.009 0.267 1.463 -0.234 -0.239 0.241 RESID 142 (T): -4.673 0.207 0.817 0.127 2.835 0.282 RESID 143 (D): -4.276 0.202 0.841 -0.504 -0.070 0.145 RESID 144 (A): 0.933 0.439 1.292 0.453 0.043 0.360 RESID 145 (Y): -1.453 0.174 0.123 2.082 1.849 0.857 RESID 146 (R): 1.703 0.220 0.457 1.345 0.876 0.024 RESID 147 (Q): 0.273 0.004 0.711 0.727 0.578 1.035 RESID 148 (S): -0.520 0.858 1.605 -0.172 0.542 0.810 RESID 149 (K): 5.608 0.086 -0.431 0.305 -0.131 0.980 RESID 150 (E): -1.502 0.036 0.453 -0.349 0.069 -0.243 RESID 151 (K): 3.097 -0.307 0.206 1.068 0.725 0.252 RESID 152 (T): -9.324 0.864 ----- -1.152 1.424 0.239 RESID 153 (A): -0.032 0.118 0.049 0.354 0.272 -0.151 RESID 154 (S): -2.795 0.141 0.674 -0.472 ----- -0.282 RESID 155 (Y): 1.092 0.588 1.898 -2.153 -1.347 -0.441 RESID 156 (T): -0.920 0.120 0.437 0.753 0.874 0.595 RESID 157 (K): -1.569 -0.255 -1.262 1.023 -0.455 0.496 RESID 158 (E): -2.819 0.058 0.983 -0.427 0.654 -0.429 RESID 159 (D): 0.304 -0.041 -1.229 0.291 0.726 -0.836 RESID 160 (W): -3.230 -0.021 -0.199 0.163 0.221 0.359 RESID 161 (Q): -0.919 -0.022 -0.864 -0.126 0.650 0.269 RESID 162 (R): 0.477 -0.027 -0.601 0.372 -1.256 -0.084 RESID 163 (I): -0.728 -0.469 1.027 0.539 0.270 -0.200 RESID 164 (Q): 2.683 0.315 0.473 -0.746 1.612 -0.052 RESID 165 (D): 2.713 0.131 1.516 0.052 -1.145 0.249 RESID 166 (E): 1.335 -0.081 1.635 0.044 0.010 0.907 RESID 167 (A): 0.606 0.393 0.979 -0.179 -0.241 0.033 RESID 168 (D): 1.364 0.304 0.171 -1.102 0.640 0.404 RESID 169 (E): 0.202 0.079 0.152 0.103 -0.788 0.218 RESID 170 (L): 1.539 0.178 0.395 0.520 0.061 -0.509 RESID 171 (T): 2.314 0.306 -0.573 0.993 -0.217 0.799 RESID 172 (R): -2.434 -0.029 0.795 0.141 -0.110 -0.369 RESID 173 (R): 1.981 -0.202 0.675 0.516 0.820 0.153 RESID 174 (F): -1.937 -0.105 -0.112 3.955 2.254 0.571 RESID 175 (V): -1.695 -0.436 -1.240 0.819 0.558 -0.000 RESID 176 (A): -1.767 0.093 2.512 -0.067 -0.964 0.157 RESID 177 (L): 5.948 -0.482 0.335 1.288 -0.716 -0.388 RESID 178 (M): -1.780 -0.189 3.249 2.040 2.307 -0.657 RESID 179 (D): 0.071 0.043 -0.120 0.239 -0.099 0.575 RESID 180 (A): 0.207 0.110 -0.184 -0.011 0.589 0.024 RESID 181 (G): 0.539 ----- 1.256 0.543 ----- 0.002 RESID 182 (E): -1.587 0.054 ----- 0.939 -2.059 0.247 RESID 183 (P): ----- 0.229 0.175 -0.371 0.606 ----- RESID 184 (A): 2.057 -0.409 -4.162 0.477 0.807 0.441 RESID 185 (D): -5.338 -0.042 0.846 -1.853 -0.640 -0.895 RESID 186 (S): -4.083 -0.084 -1.043 -1.546 1.102 0.242 RESID 187 (E): -3.452 -0.368 -0.547 0.395 -0.101 0.096 RESID 188 (G): -3.040 ----- 1.216 0.268 ----- 0.560 RESID 189 (A): 0.750 0.028 0.440 0.659 -0.407 0.454 RESID 190 (M): 0.213 -0.005 1.088 1.828 1.087 -0.161 RESID 191 (D): 0.404 -0.145 0.640 0.406 -0.728 0.767 RESID 192 (A): 0.929 -0.216 -0.452 0.283 -2.486 0.252 RESID 193 (A): -0.382 0.356 -0.193 0.314 0.230 0.383 RESID 194 (E): 3.254 0.470 -0.268 -1.101 -2.088 0.855 RESID 195 (D): 2.429 0.008 1.393 0.412 -1.404 0.258 RESID 196 (H): 4.486 -0.137 0.141 1.409 1.053 0.683 RESID 197 (R): 3.285 -1.253 -0.693 0.413 1.158 -0.597 RESID 198 (Q): -2.194 -0.540 0.480 1.089 -1.103 0.173 RESID 199 (G): -0.246 ----- 0.527 0.529 ----- -0.155 RESID 200 (I): 1.632 -0.160 1.988 1.953 -2.060 -0.762 RESID 201 (A): 0.471 0.410 0.336 -1.063 -0.400 0.253 RESID 202 (R): 1.506 -0.357 1.559 1.913 1.235 0.310 RESID 203 (N): -2.681 -0.251 0.226 -0.094 -0.470 0.242 RESID 204 (H): 4.608 -0.343 -1.369 2.953 2.345 1.138 RESID 205 (Y): -3.341 -0.644 0.145 0.291 -0.556 -0.630 RESID 206 (D): -4.587 -0.619 0.049 1.342 -1.089 -0.161 RESID 207 (C): 2.278 -0.070 -2.201 0.447 -4.760 -0.468 RESID 208 (G): 5.280 ----- 0.289 0.261 ----- -0.109 RESID 209 (Y): -2.623 -0.664 1.258 8.437 0.464 0.351 RESID 210 (E): -1.711 0.078 -0.227 0.708 -0.317 0.389 RESID 211 (M): 4.915 -0.172 ----- -1.743 0.026 -0.153 RESID 212 (H): 0.218 -0.066 0.433 -0.046 3.579 0.069 RESID 213 (T): -4.126 -0.141 0.097 -0.836 -0.286 0.359 RESID 214 (C): -0.561 -0.192 ----- -0.163 ----- -0.552 RESID 215 (L): -0.460 -0.476 -2.363 -0.016 -0.546 -1.236 RESID 216 (G): -4.511 ----- -1.395 -0.035 ----- -0.653 RESID 217 (E): -6.352 -0.045 0.688 -0.402 -0.039 -0.329 RESID 218 (M): 4.144 -0.472 -1.270 0.952 0.032 -0.849 RESID 219 (Y): -6.353 0.051 -0.813 -5.541 -2.821 -0.609 RESID 220 (V): -4.629 -0.073 -1.000 -2.387 1.335 -0.656 RESID 221 (S): -0.311 0.117 -1.152 -0.602 -0.171 0.686 RESID 222 (D): 0.525 0.019 0.011 -1.265 -0.703 0.652 RESID 223 (E): 1.238 0.213 -1.137 -0.879 -0.016 -0.100 RESID 224 (R): -0.153 0.003 2.876 0.300 1.720 -0.188 RESID 225 (F): -2.621 -0.305 0.416 -0.560 0.920 0.171 RESID 226 (T): -0.026 -0.503 -0.510 -0.778 0.016 0.234 RESID 227 (R): -5.129 -0.565 0.359 0.361 0.239 0.119 RESID 228 (N): -1.247 0.009 0.446 -0.457 -0.553 -0.815 RESID 229 (I): 3.929 -0.073 0.960 0.432 0.977 0.379 RESID 230 (D): -1.674 0.149 -0.351 -0.519 -1.192 0.173 RESID 231 (A): 0.402 -0.052 1.078 0.357 0.120 -0.808 RESID 232 (A): -2.710 -0.105 1.054 1.042 -0.601 -0.214 RESID 233 (K): -2.018 -0.296 ----- 1.227 1.249 -1.089 RESID 234 (P): ----- -0.137 -0.192 0.523 0.378 ----- RESID 235 (G): 0.615 ----- 1.116 -0.378 ----- 0.038 RESID 236 (L): 9.683 -0.311 0.621 2.268 -1.270 0.179 RESID 237 (A): 1.528 -0.158 0.516 1.253 0.034 2.183 RESID 238 (A): -1.208 -0.126 0.980 0.056 -0.491 -0.087 RESID 239 (Y): 2.361 -0.070 0.758 1.204 1.671 0.321 RESID 240 (M): -1.932 -0.514 -0.051 0.923 1.131 0.904 RESID 241 (R): -2.041 -0.374 -0.182 1.360 -1.365 1.201 RESID 242 (D): 0.665 -0.212 0.406 0.745 -0.357 0.229 RESID 243 (A): 3.657 0.280 0.458 0.493 0.634 0.996 RESID 244 (I): 0.994 0.214 2.507 1.333 -0.363 0.577 RESID 245 (L): 1.606 0.128 0.590 0.787 -0.652 0.494 RESID 246 (A): 0.938 0.242 1.492 0.214 -0.947 0.387 RESID 247 (N): 0.284 0.286 0.031 0.373 1.992 1.198 RESID 248 (A): 4.560 0.024 1.745 1.221 -0.617 0.783 RESID 249 (V): 2.797 -0.130 1.811 1.049 -0.020 0.761 RESID 250 (R): 0.490 0.065 -0.979 0.451 -1.839 0.204 RESID 251 (H): 1.211 -0.075 -1.449 0.681 -1.282 -0.493 RESID 252 (T): 3.303 -0.065 ----- 1.837 0.077 0.204 DATA CS_STAT_INFO N RMS: 2.853 ppm Count: 137 Average Difference: 0.175 +/- 2.858 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 149 Average Difference: 0.049 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.137 ppm Count: 132 Average Difference: -0.227 +/- 1.118 ppm DATA CS_STAT_INFO CA RMS: 1.322 ppm Count: 141 Average Difference: -0.286 +/- 1.296 ppm DATA CS_STAT_INFO CB RMS: 1.190 ppm Count: 131 Average Difference: -0.027 +/- 1.194 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 137 Average Difference: -0.119 +/- 0.569 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 112 (I): N 120.180 120.180 124.509 -4.329 RESID 112 (I): HA 4.320 4.320 4.186 0.134 RESID 112 (I): C 176.436 176.436 176.014 0.422 RESID 112 (I): CA 61.350 61.350 60.809 0.541 RESID 112 (I): CB 38.688 38.688 37.317 1.371 RESID 112 (I): H 8.735 8.735 8.081 0.654 RESID 113 (N): N 125.593 125.593 128.241 -2.648 RESID 113 (N): HA 4.915 4.915 5.014 -0.099 RESID 113 (N): C 174.326 174.326 173.924 0.402 RESID 113 (N): CA 52.993 52.993 52.747 0.246 RESID 113 (N): CB 37.402 37.402 38.125 -0.723 RESID 113 (N): H 8.939 8.939 8.842 0.097 RESID 114 (L): N 120.224 120.224 122.742 -2.518 RESID 114 (L): HA 4.943 4.943 4.670 0.273 RESID 114 (L): C 176.954 176.954 176.366 0.588 RESID 114 (L): CA 53.421 53.421 54.236 -0.815 RESID 114 (L): CB 46.761 46.761 45.707 1.054 RESID 114 (L): H 7.667 7.667 7.889 -0.222 RESID 115 (T): N 114.226 114.226 117.244 -3.018 RESID 115 (T): HA 4.661 4.661 4.726 -0.065 RESID 115 (T): CA 60.696 60.696 58.541 2.155 RESID 115 (T): CB 67.843 67.843 70.263 -2.420 RESID 115 (T): H 9.357 9.357 8.540 0.817 RESID 116 (P): HA 4.150 4.150 4.337 -0.187 RESID 116 (P): C 179.425 179.425 178.645 0.780 RESID 116 (P): CA 66.423 66.423 65.871 0.552 RESID 116 (P): CB 31.661 31.661 31.814 -0.153 RESID 117 (E): N 116.894 116.894 117.559 -0.665 RESID 117 (E): HA 4.117 4.117 4.032 0.085 RESID 117 (E): C 179.580 179.580 178.916 0.664 RESID 117 (E): CA 60.388 60.388 59.036 1.351 RESID 117 (E): CB 28.810 28.810 29.360 -0.550 RESID 117 (E): H 8.731 8.731 7.840 0.891 RESID 118 (E): N 120.845 120.845 120.004 0.841 RESID 118 (E): HA 4.011 4.011 4.218 -0.207 RESID 118 (E): C 178.520 178.520 178.830 -0.310 RESID 118 (E): CA 58.955 58.955 58.137 0.818 RESID 118 (E): CB 31.576 31.576 29.260 2.316 RESID 118 (E): H 7.779 7.779 7.749 0.030 RESID 119 (K): N 117.419 117.419 120.611 -3.192 RESID 119 (K): HA 3.741 3.741 4.071 -0.330 RESID 119 (K): C 178.034 178.034 179.068 -1.034 RESID 119 (K): CA 60.446 60.446 59.872 0.574 RESID 119 (K): CB 32.524 32.524 32.404 0.120 RESID 119 (K): H 8.723 8.723 8.323 0.400 RESID 120 (F): N 117.618 117.618 116.700 0.918 RESID 120 (F): HA 4.662 4.662 4.304 0.358 RESID 120 (F): CA 60.444 60.444 60.937 -0.493 RESID 120 (F): CB 38.788 38.788 38.360 0.428 RESID 120 (F): H 7.819 7.819 8.361 -0.542 RESID 121 (E): N 119.300 119.300 117.724 1.576 RESID 121 (E): HA 3.793 3.793 4.171 -0.378 RESID 121 (E): C 177.602 177.602 178.062 -0.460 RESID 121 (E): CA 59.453 59.453 58.955 0.499 RESID 121 (E): CB 29.815 29.815 29.384 0.431 RESID 121 (E): H 7.898 7.898 8.162 -0.264 RESID 122 (V): N 112.645 112.645 115.031 -2.386 RESID 122 (V): HA 3.939 3.939 3.942 -0.003 RESID 122 (V): C 177.072 177.072 176.334 0.738 RESID 122 (V): CA 64.288 64.288 63.718 0.570 RESID 122 (V): CB 33.050 33.050 31.843 1.207 RESID 122 (V): H 7.668 7.668 7.570 0.098 RESID 123 (F): N 116.335 116.335 117.282 -0.947 RESID 123 (F): HA 5.020 5.020 4.518 0.502 RESID 123 (F): C 177.796 177.796 176.297 1.499 RESID 123 (F): CA 56.368 56.368 58.241 -1.873 RESID 123 (F): CB 40.644 40.644 40.893 -0.249 RESID 123 (F): H 8.632 8.632 8.215 0.417 RESID 124 (G): N 112.227 112.227 106.945 5.282 RESID 124 (G): C 174.159 174.159 173.537 0.622 RESID 124 (G): CA 46.478 46.478 45.753 0.725 RESID 124 (G): H 7.974 7.974 7.694 0.280 RESID 125 (D): N 124.513 124.513 118.379 6.134 RESID 125 (D): HA 4.613 4.613 4.261 0.352 RESID 125 (D): C 175.890 175.890 174.207 1.683 RESID 125 (D): CA 54.541 54.541 52.971 1.570 RESID 125 (D): CB 40.610 40.610 41.331 -0.721 RESID 125 (D): H 8.650 8.650 8.066 0.584 RESID 126 (F): N 121.949 121.949 120.285 1.664 RESID 126 (F): HA 4.152 4.152 4.498 -0.346 RESID 126 (F): C 173.533 173.533 172.992 0.541 RESID 126 (F): CA 58.831 58.831 56.380 2.450 RESID 126 (F): CB 39.973 39.973 40.636 -0.663 RESID 126 (F): H 7.640 7.640 7.616 0.024 RESID 127 (D): N 125.341 125.341 127.159 -1.818 RESID 127 (D): HA 4.908 4.908 4.798 0.111 RESID 127 (D): CA 48.718 48.718 49.592 -0.874 RESID 127 (D): CB 41.151 41.151 43.382 -2.231 RESID 127 (D): H 7.764 7.764 8.083 -0.319 RESID 128 (P): HA 3.722 3.722 3.786 -0.064 RESID 128 (P): C 179.160 179.160 178.086 1.074 RESID 128 (P): CA 63.531 63.531 64.421 -0.890 RESID 128 (P): CB 32.580 32.580 32.339 0.241 RESID 129 (D): N 117.916 117.916 120.437 -2.521 RESID 129 (D): HA 4.352 4.352 4.412 -0.060 RESID 129 (D): C 178.271 178.271 178.942 -0.671 RESID 129 (D): CA 56.905 56.905 57.505 -0.600 RESID 129 (D): CB 39.712 39.712 39.953 -0.241 RESID 129 (D): H 7.758 7.758 8.081 -0.323 RESID 130 (Q): N 116.475 116.475 118.225 -1.750 RESID 130 (Q): HA 3.827 3.827 4.034 -0.207 RESID 130 (Q): C 176.033 176.033 178.688 -2.655 RESID 130 (Q): CA 57.050 57.050 58.483 -1.433 RESID 130 (Q): CB 27.825 27.825 28.771 -0.946 RESID 130 (Q): H 7.015 7.015 8.897 -1.882 RESID 131 (Y): N 114.293 114.293 117.483 -3.190 RESID 131 (Y): HA 4.716 4.716 4.403 0.313 RESID 131 (Y): C 174.868 174.868 177.506 -2.638 RESID 131 (Y): CA 57.346 57.346 57.993 -0.647 RESID 131 (Y): CB 39.648 39.648 37.321 2.327 RESID 131 (Y): H 6.769 6.769 7.683 -0.914 RESID 132 (E): N 119.006 119.006 121.379 -2.373 RESID 132 (E): HA 3.928 3.928 3.898 0.030 RESID 132 (E): C 178.378 178.378 178.674 -0.296 RESID 132 (E): CA 60.171 60.171 60.306 -0.135 RESID 132 (E): CB 30.065 30.065 29.471 0.594 RESID 132 (E): H 6.833 6.833 8.460 -1.627 RESID 133 (E): N 119.319 119.319 117.674 1.645 RESID 133 (E): HA 4.022 4.022 4.028 -0.006 RESID 133 (E): C 177.728 177.728 178.539 -0.811 RESID 133 (E): CA 59.325 59.325 59.063 0.262 RESID 133 (E): CB 28.294 28.294 29.016 -0.722 RESID 133 (E): H 8.611 8.611 7.704 0.907 RESID 134 (E): N 122.908 122.908 120.867 2.041 RESID 134 (E): HA 3.826 3.826 3.979 -0.153 RESID 134 (E): C 177.780 177.780 178.709 -0.929 RESID 134 (E): CA 59.062 59.062 59.013 0.049 RESID 134 (E): CB 28.532 28.532 29.802 -1.270 RESID 134 (E): H 8.094 8.094 7.594 0.500 RESID 135 (V): N 118.079 118.079 117.434 0.645 RESID 135 (V): HA 3.342 3.342 3.971 -0.629 RESID 135 (V): C 177.633 177.633 177.641 -0.008 RESID 135 (V): CA 65.657 65.657 65.511 0.146 RESID 135 (V): CB 31.449 31.449 30.446 1.003 RESID 135 (V): H 8.085 8.085 8.285 -0.200 RESID 136 (R): N 117.865 117.865 121.426 -3.561 RESID 136 (R): HA 3.125 3.125 4.135 -1.010 RESID 136 (R): C 179.034 179.034 177.961 1.073 RESID 136 (R): CA 59.253 59.253 59.650 -0.397 RESID 136 (R): CB 29.856 29.856 29.950 -0.094 RESID 136 (R): H 7.456 7.456 7.561 -0.105 RESID 137 (E): N 120.727 120.727 117.886 2.841 RESID 137 (E): HA 3.714 3.714 4.114 -0.401 RESID 137 (E): C 178.690 178.690 178.819 -0.129 RESID 137 (E): CA 59.274 59.274 58.411 0.863 RESID 137 (E): CB 29.360 29.360 29.478 -0.118 RESID 137 (E): H 8.517 8.517 7.682 0.835 RESID 138 (R): N 115.311 115.311 118.307 -2.996 RESID 138 (R): HA 3.567 3.567 3.750 -0.183 RESID 138 (R): C 178.897 178.897 177.627 1.270 RESID 138 (R): CA 58.754 58.754 58.632 0.122 RESID 138 (R): CB 29.960 29.960 30.084 -0.124 RESID 138 (R): H 8.090 8.090 7.627 0.463 RESID 139 (W): N 114.241 114.241 115.587 -1.346 RESID 139 (W): HA 5.078 5.078 4.912 0.166 RESID 139 (W): C 177.169 177.169 177.581 -0.412 RESID 139 (W): CA 56.174 56.174 58.041 -1.867 RESID 139 (W): CB 28.194 28.194 30.377 -2.183 RESID 139 (W): H 7.805 7.805 7.947 -0.142 RESID 140 (G): N 110.185 110.185 107.675 2.510 RESID 140 (G): C 173.518 173.518 174.217 -0.699 RESID 140 (G): CA 46.717 46.717 46.848 -0.131 RESID 140 (G): H 7.639 7.639 8.072 -0.433 RESID 141 (N): N 116.211 116.211 113.238 2.973 RESID 141 (N): HA 5.069 5.069 4.826 0.243 RESID 141 (N): C 175.838 175.838 174.112 1.726 RESID 141 (N): CA 52.249 52.249 53.078 -0.829 RESID 141 (N): CB 38.104 38.104 40.001 -1.897 RESID 141 (N): H 8.387 8.387 8.409 -0.022 RESID 142 (T): N 110.347 110.347 115.006 -4.659 RESID 142 (T): HA 4.704 4.704 4.521 0.183 RESID 142 (T): C 175.832 175.832 175.034 0.798 RESID 142 (T): CA 61.180 61.180 61.180 -0.000 RESID 142 (T): CB 72.857 72.857 70.362 2.495 RESID 142 (T): H 7.907 7.907 7.805 0.102 RESID 143 (D): N 123.392 123.392 128.567 -5.175 RESID 143 (D): HA 4.565 4.565 4.275 0.290 RESID 143 (D): C 178.225 178.225 177.419 0.806 RESID 143 (D): CA 57.387 57.387 58.206 -0.819 RESID 143 (D): CB 40.346 40.346 40.521 -0.175 RESID 143 (D): H 8.985 8.985 8.851 0.134 RESID 144 (A): N 122.309 122.309 121.308 1.001 RESID 144 (A): HA 3.963 3.963 3.268 0.695 RESID 144 (A): C 179.688 179.688 178.558 1.130 RESID 144 (A): CA 55.136 55.136 55.122 0.014 RESID 144 (A): CB 17.566 17.566 17.559 0.007 RESID 144 (A): H 8.476 8.476 7.810 0.666 RESID 145 (Y): N 117.438 117.438 119.312 -1.874 RESID 145 (Y): HA 4.283 4.283 4.174 0.109 RESID 145 (Y): C 177.433 177.433 177.546 -0.113 RESID 145 (Y): CA 62.243 62.243 59.065 3.178 RESID 145 (Y): CB 40.171 40.171 38.091 2.080 RESID 145 (Y): H 8.432 8.432 7.651 0.781 RESID 146 (R): N 119.518 119.518 118.246 1.272 RESID 146 (R): HA 3.847 3.847 3.530 0.317 RESID 146 (R): C 179.450 179.450 178.806 0.644 RESID 146 (R): CA 60.242 60.242 59.675 0.567 RESID 146 (R): CB 30.115 30.115 29.744 0.371 RESID 146 (R): H 7.787 7.787 7.764 0.023 RESID 147 (Q): N 118.457 118.457 117.436 1.021 RESID 147 (Q): HA 4.101 4.101 4.316 -0.215 RESID 147 (Q): C 178.807 178.807 178.471 0.336 RESID 147 (Q): CA 59.183 59.183 58.451 0.732 RESID 147 (Q): CB 28.878 28.878 27.985 0.893 RESID 147 (Q): H 8.960 8.960 8.021 0.939 RESID 148 (S): N 115.758 115.758 116.858 -1.100 RESID 148 (S): HA 4.979 4.979 4.200 0.779 RESID 148 (S): C 178.074 178.074 176.144 1.930 RESID 148 (S): CA 61.511 61.511 61.806 -0.295 RESID 148 (S): CB 63.392 63.392 62.836 0.556 RESID 148 (S): H 8.604 8.604 7.986 0.618 RESID 149 (K): N 125.190 125.190 120.231 4.959 RESID 149 (K): HA 4.022 4.022 4.014 0.008 RESID 149 (K): C 178.788 178.788 178.741 0.047 RESID 149 (K): CA 58.707 58.707 59.033 -0.326 RESID 149 (K): CB 31.465 31.465 31.885 -0.420 RESID 149 (K): H 8.405 8.405 7.579 0.826 RESID 150 (E): N 118.050 118.050 120.323 -2.273 RESID 150 (E): HA 4.023 4.023 3.973 0.050 RESID 150 (E): C 179.065 179.065 178.011 1.054 RESID 150 (E): CA 58.880 58.880 59.148 -0.268 RESID 150 (E): CB 29.660 29.660 29.517 0.142 RESID 150 (E): H 7.509 7.509 8.085 -0.576 RESID 151 (K): N 118.439 118.439 116.249 2.190 RESID 151 (K): HA 3.782 3.782 4.205 -0.423 RESID 151 (K): C 178.865 178.865 178.687 0.178 RESID 151 (K): CA 59.365 59.365 58.140 1.225 RESID 151 (K): CB 32.923 32.923 33.126 -0.203 RESID 151 (K): H 8.296 8.296 8.082 0.214 RESID 152 (T): N 106.470 106.470 115.329 -8.859 RESID 152 (T): HA 4.407 4.407 3.259 1.148 RESID 152 (T): CA 63.772 63.772 63.997 -0.225 RESID 152 (T): CB 70.040 70.040 68.297 1.743 RESID 152 (T): H 8.304 8.304 8.164 0.140 RESID 153 (A): N 123.491 123.491 124.375 -0.884 RESID 153 (A): HA 4.252 4.252 4.061 0.191 RESID 153 (A): C 178.775 178.775 179.158 -0.383 RESID 153 (A): CA 54.906 54.906 54.962 -0.056 RESID 153 (A): CB 18.604 18.604 18.273 0.332 RESID 153 (A): H 7.318 7.318 7.572 -0.254 RESID 154 (S): N 108.783 108.783 110.492 -1.709 RESID 154 (S): HA 4.569 4.569 4.618 -0.049 RESID 154 (S): C 174.926 174.926 173.742 1.184 RESID 154 (S): CA 57.983 57.983 57.448 0.535 RESID 154 (S): H 7.295 7.295 7.577 -0.282 RESID 155 (Y): N 121.552 121.552 121.844 -0.292 RESID 155 (Y): HA 5.148 5.148 4.440 0.708 RESID 155 (Y): C 177.850 177.850 175.858 1.992 RESID 155 (Y): CA 54.351 54.351 58.394 -4.043 RESID 155 (Y): CB 36.657 36.657 37.956 -1.299 RESID 155 (Y): H 7.129 7.129 7.689 -0.560 RESID 156 (T): N 116.123 116.123 116.706 -0.583 RESID 156 (T): HA 4.817 4.817 4.755 0.062 RESID 156 (T): C 175.913 175.913 175.630 0.283 RESID 156 (T): CA 60.021 60.021 59.004 1.017 RESID 156 (T): CB 72.051 72.051 70.611 1.440 RESID 156 (T): H 9.749 9.749 8.725 1.024 RESID 157 (K): N 121.193 121.193 120.771 0.422 RESID 157 (K): HA 3.874 3.874 4.163 -0.289 RESID 157 (K): C 177.224 177.224 178.562 -1.338 RESID 157 (K): CA 61.575 61.575 59.563 2.012 RESID 157 (K): CB 31.986 31.986 32.319 -0.333 RESID 157 (K): H 9.322 9.322 8.905 0.417 RESID 158 (E): N 115.842 115.842 118.230 -2.388 RESID 158 (E): HA 4.015 4.015 4.028 -0.013 RESID 158 (E): C 179.589 179.589 178.456 1.133 RESID 158 (E): CA 59.880 59.880 59.441 0.439 RESID 158 (E): CB 28.939 28.939 28.751 0.188 RESID 158 (E): H 8.414 8.414 7.651 0.763 RESID 159 (D): N 119.833 119.833 120.760 -0.927 RESID 159 (D): HA 4.145 4.145 4.125 0.020 RESID 159 (D): C 177.210 177.210 178.383 -1.173 RESID 159 (D): CA 57.273 57.273 57.131 0.142 RESID 159 (D): CB 40.562 40.562 39.649 0.913 RESID 159 (D): H 7.341 7.341 8.221 -0.880 RESID 160 (W): N 117.696 117.696 120.725 -3.029 RESID 160 (W): HA 4.227 4.227 4.284 -0.057 RESID 160 (W): C 178.283 178.283 178.766 -0.483 RESID 160 (W): CA 60.400 60.400 59.597 0.803 RESID 160 (W): CB 29.643 29.643 29.334 0.309 RESID 160 (W): H 7.892 7.892 7.577 0.315 RESID 161 (Q): N 118.386 118.386 118.983 -0.597 RESID 161 (Q): HA 3.841 3.841 3.919 -0.078 RESID 161 (Q): C 177.368 177.368 178.337 -0.969 RESID 161 (Q): CA 58.701 58.701 58.928 -0.227 RESID 161 (Q): CB 28.879 28.879 28.260 0.619 RESID 161 (Q): H 8.665 8.665 8.117 0.548 RESID 162 (R): N 120.270 120.270 120.399 -0.129 RESID 162 (R): HA 4.039 4.039 4.102 -0.063 RESID 162 (R): C 178.441 178.441 179.108 -0.667 RESID 162 (R): CA 59.688 59.688 58.334 1.353 RESID 162 (R): CB 28.707 28.707 29.536 -0.829 RESID 162 (R): H 7.530 7.530 7.837 -0.307 RESID 163 (I): N 119.856 119.856 120.475 -0.619 RESID 163 (I): HA 3.272 3.272 3.641 -0.369 RESID 163 (I): C 179.233 179.233 178.048 1.185 RESID 163 (I): CA 65.686 65.686 65.203 0.483 RESID 163 (I): CB 38.278 38.278 37.804 0.474 RESID 163 (I): H 7.971 7.971 7.987 -0.016 RESID 164 (Q): N 121.268 121.268 119.399 1.869 RESID 164 (Q): HA 4.266 4.266 3.891 0.375 RESID 164 (Q): C 178.794 178.794 178.155 0.639 RESID 164 (Q): CA 58.115 58.115 59.729 -1.614 RESID 164 (Q): CB 29.475 29.475 28.426 1.049 RESID 164 (Q): H 8.601 8.601 8.805 -0.204 RESID 165 (D): N 122.162 122.162 119.189 2.973 RESID 165 (D): HA 4.428 4.428 4.279 0.149 RESID 165 (D): C 179.896 179.896 178.216 1.680 RESID 165 (D): CA 57.546 57.546 57.347 0.199 RESID 165 (D): CB 39.524 39.524 40.530 -1.006 RESID 165 (D): H 8.711 8.711 8.548 0.163 RESID 166 (E): N 121.227 121.227 119.992 1.235 RESID 166 (E): HA 3.956 3.956 4.077 -0.121 RESID 166 (E): C 180.125 180.125 178.521 1.604 RESID 166 (E): CA 59.288 59.288 59.161 0.127 RESID 166 (E): CB 29.458 29.458 29.562 -0.104 RESID 166 (E): H 8.566 8.566 7.648 0.918 RESID 167 (A): N 123.246 123.246 122.823 0.423 RESID 167 (A): HA 4.255 4.255 3.816 0.439 RESID 167 (A): C 180.675 180.675 179.183 1.492 RESID 167 (A): CA 55.207 55.207 55.436 -0.229 RESID 167 (A): CB 18.141 18.141 18.167 -0.026 RESID 167 (A): H 7.929 7.929 8.407 -0.478 RESID 168 (D): N 120.476 120.476 118.958 1.518 RESID 168 (D): HA 4.441 4.441 4.190 0.251 RESID 168 (D): C 178.499 178.499 177.972 0.527 RESID 168 (D): CA 57.433 57.433 57.694 -0.261 RESID 168 (D): CB 40.758 40.758 40.770 -0.012 RESID 168 (D): H 8.670 8.670 8.525 0.145 RESID 169 (E): N 120.325 120.325 120.011 0.314 RESID 169 (E): HA 4.041 4.041 3.949 0.092 RESID 169 (E): C 178.994 178.994 178.864 0.130 RESID 169 (E): CA 59.375 59.375 59.281 0.094 RESID 169 (E): CB 28.864 28.864 29.534 -0.670 RESID 169 (E): H 8.079 8.079 7.895 0.184 RESID 170 (L): N 120.582 120.582 119.281 1.301 RESID 170 (L): HA 4.131 4.131 3.891 0.240 RESID 170 (L): C 179.013 179.013 178.558 0.455 RESID 170 (L): CA 58.045 58.045 57.614 0.431 RESID 170 (L): CB 41.675 41.675 41.604 0.071 RESID 170 (L): H 7.615 7.615 8.285 -0.670 RESID 171 (T): N 118.834 118.834 116.211 2.623 RESID 171 (T): HA 4.036 4.036 3.747 0.289 RESID 171 (T): C 175.899 175.899 176.574 -0.675 RESID 171 (T): CA 68.163 68.163 67.130 1.033 RESID 171 (T): CB 68.338 68.338 68.569 -0.231 RESID 171 (T): H 8.815 8.815 8.091 0.724 RESID 172 (R): N 118.894 118.894 121.019 -2.125 RESID 172 (R): HA 3.885 3.885 3.877 0.008 RESID 172 (R): C 179.660 179.660 178.900 0.760 RESID 172 (R): CA 60.269 60.269 60.331 -0.062 RESID 172 (R): CB 29.990 29.990 30.040 -0.050 RESID 172 (R): H 8.249 8.249 8.582 -0.333 RESID 173 (R): N 120.681 120.681 118.802 1.879 RESID 173 (R): HA 4.030 4.030 4.205 -0.175 RESID 173 (R): C 179.645 179.645 178.937 0.708 RESID 173 (R): CA 59.615 59.615 59.100 0.515 RESID 173 (R): CB 30.566 30.566 29.741 0.825 RESID 173 (R): H 7.961 7.961 7.932 0.029 RESID 174 (F): N 118.546 118.546 119.861 -1.315 RESID 174 (F): HA 4.292 4.292 4.362 -0.071 RESID 174 (F): C 178.154 178.154 177.953 0.201 RESID 174 (F): CA 63.590 63.590 58.987 4.603 RESID 174 (F): CB 40.383 40.383 38.002 2.381 RESID 174 (F): H 8.548 8.548 8.072 0.476 RESID 175 (V): N 118.935 118.935 120.382 -1.447 RESID 175 (V): HA 3.373 3.373 3.579 -0.206 RESID 175 (V): C 177.099 177.099 177.966 -0.867 RESID 175 (V): CA 67.334 67.334 66.628 0.706 RESID 175 (V): CB 31.745 31.745 31.030 0.715 RESID 175 (V): H 8.770 8.770 8.584 0.186 RESID 176 (A): N 120.243 120.243 121.956 -1.713 RESID 176 (A): HA 4.162 4.162 4.121 0.041 RESID 176 (A): C 181.643 181.643 179.043 2.600 RESID 176 (A): CA 55.105 55.105 54.967 0.138 RESID 176 (A): CB 17.765 17.765 18.737 -0.972 RESID 176 (A): H 7.967 7.967 8.086 -0.119 RESID 177 (L): N 121.411 121.411 115.754 5.657 RESID 177 (L): HA 3.938 3.938 4.350 -0.412 RESID 177 (L): C 178.694 178.694 178.129 0.565 RESID 177 (L): CA 58.611 58.611 57.037 1.574 RESID 177 (L): CB 41.513 41.513 42.281 -0.768 RESID 177 (L): H 7.634 7.634 7.879 -0.245 RESID 178 (M): N 118.652 118.652 119.899 -1.247 RESID 178 (M): HA 3.564 3.564 3.940 -0.376 RESID 178 (M): C 181.569 181.569 178.710 2.859 RESID 178 (M): CA 59.718 59.718 59.262 0.456 RESID 178 (M): CB 33.450 33.450 32.313 1.137 RESID 178 (M): H 7.940 7.940 8.099 -0.159 RESID 179 (D): N 121.310 121.310 120.420 0.890 RESID 179 (D): HA 4.371 4.371 4.405 -0.034 RESID 179 (D): C 177.730 177.730 176.889 0.841 RESID 179 (D): CA 56.932 56.932 56.358 0.574 RESID 179 (D): CB 39.826 39.826 40.549 -0.723 RESID 179 (D): H 9.022 9.022 8.338 0.684 RESID 180 (A): N 120.199 120.199 119.716 0.483 RESID 180 (A): HA 4.357 4.357 4.354 0.003 RESID 180 (A): C 177.935 177.935 178.040 -0.105 RESID 180 (A): CA 52.276 52.276 51.734 0.542 RESID 180 (A): CB 19.028 19.028 18.354 0.674 RESID 180 (A): H 7.667 7.667 7.887 -0.220 RESID 181 (G): N 107.115 107.115 107.467 -0.352 RESID 181 (G): C 175.650 175.650 174.699 0.951 RESID 181 (G): CA 45.480 45.480 45.722 -0.242 RESID 181 (G): H 7.916 7.916 7.763 0.153 RESID 182 (E): N 120.055 120.055 121.445 -1.390 RESID 182 (E): HA 4.701 4.701 4.634 0.067 RESID 182 (E): CA 54.158 54.158 53.763 0.395 RESID 182 (E): CB 28.461 28.461 31.069 -2.608 RESID 182 (E): H 7.887 7.887 7.711 0.176 RESID 183 (P): HA 4.729 4.729 4.547 0.182 RESID 183 (P): C 177.156 177.156 176.773 0.383 RESID 183 (P): CA 62.595 62.595 62.421 0.174 RESID 183 (P): CB 33.002 33.002 32.303 0.699 RESID 184 (A): N 124.966 124.966 121.856 3.110 RESID 184 (A): HA 3.372 3.372 3.774 -0.402 RESID 184 (A): C 173.383 173.383 177.213 -3.830 RESID 184 (A): CA 54.234 54.234 54.177 0.057 RESID 184 (A): CB 19.100 19.100 18.236 0.864 RESID 184 (A): H 9.082 9.082 8.769 0.313 RESID 185 (D): N 107.028 107.028 111.548 -4.520 RESID 185 (D): HA 4.474 4.474 4.543 -0.069 RESID 185 (D): C 176.790 176.790 175.945 0.845 RESID 185 (D): CA 50.914 50.914 52.674 -1.760 RESID 185 (D): CB 39.354 39.354 40.346 -0.992 RESID 185 (D): H 7.364 7.364 8.477 -1.113 RESID 186 (S): N 113.421 113.421 115.204 -1.783 RESID 186 (S): HA 4.328 4.328 4.450 -0.122 RESID 186 (S): C 174.699 174.699 175.774 -1.075 RESID 186 (S): CA 57.769 57.769 57.106 0.663 RESID 186 (S): CB 65.781 65.781 65.161 0.620 RESID 186 (S): H 7.676 7.676 7.482 0.194 RESID 187 (E): N 121.832 121.832 122.542 -0.710 RESID 187 (E): HA 3.698 3.698 3.958 -0.260 RESID 187 (E): C 178.242 178.242 178.954 -0.712 RESID 187 (E): CA 60.525 60.525 59.691 0.834 RESID 187 (E): CB 29.271 29.271 28.710 0.561 RESID 187 (E): H 9.064 9.064 8.869 0.195 RESID 188 (G): N 103.385 103.385 106.842 -3.457 RESID 188 (G): C 176.865 176.865 175.879 0.986 RESID 188 (G): CA 47.142 47.142 46.617 0.525 RESID 188 (G): H 8.688 8.688 8.567 0.121 RESID 189 (A): N 125.710 125.710 125.102 0.608 RESID 189 (A): HA 4.040 4.040 4.191 -0.151 RESID 189 (A): C 179.646 179.646 179.246 0.400 RESID 189 (A): CA 55.511 55.511 54.500 1.011 RESID 189 (A): CB 18.211 18.211 18.701 -0.490 RESID 189 (A): H 7.716 7.716 7.211 0.505 RESID 190 (M): N 117.503 117.503 118.125 -0.622 RESID 190 (M): HA 4.060 4.060 4.038 0.022 RESID 190 (M): C 178.705 178.705 177.732 0.973 RESID 190 (M): CA 60.473 60.473 58.713 1.760 RESID 190 (M): CB 33.599 33.599 32.740 0.859 RESID 190 (M): H 8.569 8.569 8.593 -0.024 RESID 191 (D): N 119.826 119.826 118.675 1.151 RESID 191 (D): HA 4.276 4.276 4.682 -0.406 RESID 191 (D): C 178.528 178.528 178.022 0.506 RESID 191 (D): CA 57.152 57.152 56.670 0.482 RESID 191 (D): CB 39.009 39.009 40.194 -1.185 RESID 191 (D): H 8.820 8.820 8.269 0.551 RESID 192 (A): N 123.880 123.880 123.566 0.314 RESID 192 (A): HA 3.905 3.905 4.431 -0.526 RESID 192 (A): C 179.032 179.032 179.835 -0.803 RESID 192 (A): CA 55.448 55.448 55.044 0.404 RESID 192 (A): CB 15.703 15.703 18.052 -2.349 RESID 192 (A): H 7.544 7.544 7.346 0.198 RESID 193 (A): N 120.855 120.855 120.622 0.233 RESID 193 (A): HA 4.358 4.358 3.966 0.392 RESID 193 (A): C 179.427 179.427 179.601 -0.174 RESID 193 (A): CA 55.521 55.521 55.034 0.487 RESID 193 (A): CB 18.361 18.361 18.020 0.341 RESID 193 (A): H 8.435 8.435 7.680 0.755 RESID 194 (E): N 122.123 122.123 118.914 3.209 RESID 194 (E): HA 4.375 4.375 4.024 0.351 RESID 194 (E): C 178.565 178.565 179.016 -0.451 RESID 194 (E): CA 58.780 58.780 59.933 -1.153 RESID 194 (E): CB 27.301 27.301 29.561 -2.260 RESID 194 (E): H 8.778 8.778 7.757 1.021 RESID 195 (D): N 121.253 121.253 118.314 2.939 RESID 195 (D): HA 4.408 4.408 4.357 0.051 RESID 195 (D): C 179.882 179.882 178.437 1.445 RESID 195 (D): CA 57.421 57.421 57.291 0.130 RESID 195 (D): CB 39.518 39.518 40.284 -0.766 RESID 195 (D): H 8.213 8.213 8.063 0.150 RESID 196 (H): N 124.862 124.862 121.717 3.145 RESID 196 (H): HA 4.172 4.172 4.333 -0.161 RESID 196 (H): C 177.779 177.779 177.502 0.277 RESID 196 (H): CA 61.442 61.442 59.769 1.673 RESID 196 (H): CB 31.474 31.474 30.497 0.977 RESID 196 (H): H 8.857 8.857 8.017 0.840 RESID 197 (R): N 123.019 123.019 118.973 4.046 RESID 197 (R): HA 3.001 3.001 4.310 -1.309 RESID 197 (R): C 178.632 178.632 178.699 -0.067 RESID 197 (R): CA 60.121 60.121 59.266 0.855 RESID 197 (R): CB 30.529 30.529 29.714 0.815 RESID 197 (R): H 8.371 8.371 8.340 0.031 RESID 198 (Q): N 114.857 114.857 120.537 -5.680 RESID 198 (Q): HA 3.780 3.780 4.042 -0.262 RESID 198 (Q): C 179.002 179.002 178.644 0.358 RESID 198 (Q): CA 58.513 58.513 58.669 -0.156 RESID 198 (Q): CB 27.753 27.753 28.092 -0.339 RESID 198 (Q): H 8.283 8.283 7.993 0.290 RESID 199 (G): N 109.227 109.227 107.476 1.751 RESID 199 (G): C 175.335 175.335 175.696 -0.361 RESID 199 (G): CA 46.966 46.966 46.213 0.753 RESID 199 (G): H 8.177 8.177 7.738 0.439 RESID 200 (I): N 123.036 123.036 122.632 0.404 RESID 200 (I): HA 3.493 3.493 3.740 -0.247 RESID 200 (I): C 178.329 178.329 176.889 1.440 RESID 200 (I): CA 64.940 64.940 63.654 1.286 RESID 200 (I): CB 36.330 36.330 37.973 -1.643 RESID 200 (I): H 7.474 7.474 7.381 0.093 RESID 201 (A): N 121.122 121.122 121.655 -0.533 RESID 201 (A): HA 4.501 4.501 4.132 0.369 RESID 201 (A): C 179.480 179.480 178.003 1.477 RESID 201 (A): CA 53.082 53.082 54.604 -1.522 RESID 201 (A): CB 18.054 18.054 18.694 -0.640 RESID 201 (A): H 7.739 7.739 7.712 0.027 RESID 202 (R): N 115.981 115.981 115.785 0.196 RESID 202 (R): HA 3.853 3.853 4.103 -0.250 RESID 202 (R): C 177.874 177.874 178.116 -0.242 RESID 202 (R): CA 58.391 58.391 58.444 -0.053 RESID 202 (R): CB 31.163 31.163 30.174 0.989 RESID 202 (R): H 7.968 7.968 7.523 0.445 RESID 203 (N): N 111.860 111.860 115.029 -3.169 RESID 203 (N): HA 4.362 4.362 4.530 -0.168 RESID 203 (N): C 175.317 175.317 175.204 0.113 RESID 203 (N): CA 53.644 53.644 54.969 -1.325 RESID 203 (N): CB 40.307 40.307 39.238 1.069 RESID 203 (N): H 7.591 7.591 7.900 -0.309 RESID 204 (H): N 118.469 118.469 114.669 3.800 RESID 204 (H): HA 4.670 4.670 4.715 -0.045 RESID 204 (H): C 172.483 172.483 173.755 -1.272 RESID 204 (H): CA 59.079 59.079 57.358 1.721 RESID 204 (H): CB 33.877 33.877 33.184 0.693 RESID 204 (H): H 8.389 8.389 7.786 0.603 RESID 205 (Y): N 111.831 111.831 112.647 -0.816 RESID 205 (Y): HA 4.363 4.363 4.720 -0.357 RESID 205 (Y): C 173.387 173.387 173.689 -0.302 RESID 205 (Y): CA 56.400 56.400 56.056 0.344 RESID 205 (Y): CB 39.523 39.523 40.326 -0.803 RESID 205 (Y): H 7.240 7.240 7.181 0.059 RESID 206 (D): N 117.047 117.047 122.044 -4.997 RESID 206 (D): HA 4.033 4.033 4.466 -0.433 RESID 206 (D): C 175.864 175.864 175.306 0.558 RESID 206 (D): CA 56.391 56.391 55.731 0.660 RESID 206 (D): CB 40.166 40.166 40.931 -0.765 RESID 206 (D): H 8.304 8.304 8.735 -0.431 RESID 207 (C): N 125.983 125.983 125.594 0.389 RESID 207 (C): HA 4.694 4.694 4.708 -0.014 RESID 207 (C): C 172.708 172.708 174.889 -2.181 RESID 207 (C): CA 57.910 57.910 57.701 0.209 RESID 207 (C): CB 26.861 26.861 28.495 -1.634 RESID 207 (C): H 7.581 7.581 8.561 -0.980 RESID 208 (G): N 113.288 113.288 112.412 0.876 RESID 208 (G): C 173.509 173.509 173.865 -0.356 RESID 208 (G): CA 44.579 44.579 45.382 -0.803 RESID 208 (G): H 8.359 8.359 8.424 -0.065 RESID 209 (Y): N 116.731 116.731 118.219 -1.488 RESID 209 (Y): HA 3.965 3.965 4.533 -0.568 RESID 209 (Y): C 177.981 177.981 176.686 1.295 RESID 209 (Y): CA 64.964 64.964 56.633 8.331 RESID 209 (Y): CB 38.046 38.046 37.877 0.169 RESID 209 (Y): H 8.283 8.283 7.899 0.384 RESID 210 (E): N 119.927 119.927 120.811 -0.884 RESID 210 (E): HA 4.089 4.089 3.948 0.141 RESID 210 (E): C 178.511 178.511 178.498 0.013 RESID 210 (E): CA 60.166 60.166 59.342 0.824 RESID 210 (E): CB 28.747 28.747 29.442 -0.695 RESID 210 (E): H 8.870 8.870 8.102 0.768 RESID 211 (M): N 120.242 120.242 116.997 3.245 RESID 211 (M): HA 3.914 3.914 4.296 -0.382 RESID 211 (M): CA 57.257 57.257 58.373 -1.116 RESID 211 (M): CB 31.938 31.938 31.369 0.569 RESID 211 (M): H 8.047 8.047 8.345 -0.297 RESID 212 (H): N 120.018 120.018 118.942 1.076 RESID 212 (H): HA 3.977 3.977 4.045 -0.068 RESID 212 (H): C 178.034 178.034 177.595 0.439 RESID 212 (H): CA 59.099 59.099 59.025 0.074 RESID 212 (H): CB 33.381 33.381 29.730 3.651 RESID 212 (H): H 8.647 8.647 8.479 0.168 RESID 213 (T): N 107.780 107.780 112.873 -5.093 RESID 213 (T): HA 3.775 3.775 4.059 -0.284 RESID 213 (T): C 176.569 176.569 176.498 0.071 RESID 213 (T): CA 65.841 65.841 65.891 -0.050 RESID 213 (T): CB 68.584 68.584 68.319 0.265 RESID 213 (T): H 8.140 8.140 7.882 0.258 RESID 214 (C): N 120.727 120.727 119.692 1.035 RESID 214 (C): HA 4.039 4.039 4.405 -0.366 RESID 214 (C): CA 63.078 63.078 61.250 1.828 RESID 214 (C): H 7.337 7.337 7.688 -0.351 RESID 215 (L): N 121.760 121.760 123.242 -1.482 RESID 215 (L): HA 3.406 3.406 3.939 -0.533 RESID 215 (L): C 176.549 176.549 178.898 -2.349 RESID 215 (L): CA 57.581 57.581 57.107 0.474 RESID 215 (L): CB 40.459 40.459 41.322 -0.863 RESID 215 (L): H 7.696 7.696 8.696 -1.000 RESID 216 (G): N 101.717 101.717 106.070 -4.353 RESID 216 (G): C 174.717 174.717 176.262 -1.545 RESID 216 (G): CA 47.445 47.445 47.228 0.217 RESID 216 (G): H 7.849 7.849 8.272 -0.423 RESID 217 (E): N 115.126 115.126 121.876 -6.750 RESID 217 (E): HA 4.021 4.021 3.991 0.030 RESID 217 (E): C 179.892 179.892 179.285 0.607 RESID 217 (E): CA 58.378 58.378 59.260 -0.882 RESID 217 (E): CB 28.933 28.933 29.652 -0.719 RESID 217 (E): H 7.572 7.572 7.573 -0.001 RESID 218 (M): N 123.032 123.032 115.556 7.476 RESID 218 (M): HA 3.993 3.993 4.510 -0.517 RESID 218 (M): C 177.036 177.036 177.907 -0.871 RESID 218 (M): CA 58.596 58.596 57.630 0.966 RESID 218 (M): CB 32.582 32.582 32.197 0.385 RESID 218 (M): H 7.495 7.495 7.673 -0.178 RESID 219 (Y): N 115.483 115.483 121.619 -6.136 RESID 219 (Y): HA 4.174 4.174 4.091 0.083 RESID 219 (Y): C 176.350 176.350 177.125 -0.775 RESID 219 (Y): CA 56.530 56.530 61.880 -5.350 RESID 219 (Y): CB 35.854 35.854 38.991 -3.137 RESID 219 (Y): H 7.521 7.521 7.721 -0.200 RESID 220 (V): N 109.054 109.054 118.906 -9.852 RESID 220 (V): HA 4.022 4.022 4.120 -0.098 RESID 220 (V): C 176.266 176.266 177.273 -1.007 RESID 220 (V): CA 62.095 62.095 63.380 -1.286 RESID 220 (V): CB 32.980 32.980 32.288 0.693 RESID 220 (V): H 6.817 6.817 7.488 -0.671 RESID 221 (S): N 115.276 115.276 114.290 0.986 RESID 221 (S): HA 4.368 4.368 4.225 0.143 RESID 221 (S): C 174.071 174.071 174.972 -0.901 RESID 221 (S): CA 59.950 59.950 61.087 -1.137 RESID 221 (S): CB 63.608 63.608 63.355 0.253 RESID 221 (S): H 8.278 8.278 7.916 0.362 RESID 222 (D): N 122.686 122.686 122.111 0.575 RESID 222 (D): HA 4.962 4.962 4.873 0.089 RESID 222 (D): C 176.246 176.246 176.653 -0.407 RESID 222 (D): CA 52.489 52.489 53.194 -0.705 RESID 222 (D): CB 41.604 41.604 41.559 0.044 RESID 222 (D): H 8.238 8.238 7.735 0.503 RESID 223 (E): N 124.836 124.836 127.527 -2.691 RESID 223 (E): HA 4.306 4.306 3.956 0.350 RESID 223 (E): C 177.201 177.201 178.529 -1.328 RESID 223 (E): CA 58.566 58.566 60.000 -1.434 RESID 223 (E): CB 29.326 29.326 29.348 -0.021 RESID 223 (E): H 8.932 8.932 8.523 0.409 RESID 224 (R): N 117.537 117.537 120.160 -2.623 RESID 224 (R): HA 4.102 4.102 4.175 -0.073 RESID 224 (R): C 181.161 181.161 178.443 2.718 RESID 224 (R): CA 58.642 58.642 58.303 0.339 RESID 224 (R): CB 30.996 30.996 29.500 1.496 RESID 224 (R): H 8.429 8.429 8.193 0.236 RESID 225 (F): N 116.733 116.733 119.279 -2.546 RESID 225 (F): HA 4.149 4.149 4.449 -0.300 RESID 225 (F): C 177.880 177.880 177.709 0.171 RESID 225 (F): CA 60.916 60.916 61.821 -0.905 RESID 225 (F): CB 39.728 39.728 39.127 0.602 RESID 225 (F): H 7.830 7.830 9.027 -1.197 RESID 226 (T): N 116.162 116.162 116.534 -0.372 RESID 226 (T): HA 3.637 3.637 4.119 -0.482 RESID 226 (T): C 176.142 176.142 176.670 -0.528 RESID 226 (T): CA 67.025 67.025 67.495 -0.470 RESID 226 (T): CB 68.865 68.865 68.684 0.181 RESID 226 (T): H 8.182 8.182 8.365 -0.183 RESID 227 (R): N 115.469 115.469 120.984 -5.515 RESID 227 (R): HA 3.984 3.984 4.085 -0.101 RESID 227 (R): C 178.758 178.758 178.659 0.099 RESID 227 (R): CA 59.109 59.109 59.632 -0.523 RESID 227 (R): CB 30.331 30.331 30.189 0.142 RESID 227 (R): H 8.388 8.388 8.560 -0.172 RESID 228 (N): N 116.518 116.518 116.888 -0.370 RESID 228 (N): HA 4.637 4.637 4.588 0.049 RESID 228 (N): C 177.791 177.791 177.002 0.789 RESID 228 (N): CA 55.214 55.214 55.612 -0.398 RESID 228 (N): CB 38.118 38.118 38.644 -0.526 RESID 228 (N): H 6.883 6.883 7.616 -0.733 RESID 229 (I): N 122.529 122.529 120.105 2.424 RESID 229 (I): HA 3.824 3.824 3.869 -0.045 RESID 229 (I): C 178.564 178.564 177.667 0.897 RESID 229 (I): CA 65.206 65.206 64.921 0.285 RESID 229 (I): CB 39.514 39.514 38.427 1.087 RESID 229 (I): H 8.636 8.636 7.791 0.845 RESID 230 (D): N 118.458 118.458 120.012 -1.554 RESID 230 (D): HA 4.686 4.686 4.537 0.149 RESID 230 (D): C 177.491 177.491 178.197 -0.706 RESID 230 (D): CA 55.594 55.594 56.303 -0.709 RESID 230 (D): CB 38.864 38.864 39.789 -0.925 RESID 230 (D): H 8.866 8.866 8.823 0.043 RESID 231 (A): N 123.132 123.132 122.419 0.713 RESID 231 (A): HA 4.053 4.053 4.121 -0.068 RESID 231 (A): C 179.554 179.554 178.367 1.187 RESID 231 (A): CA 54.925 54.925 54.579 0.346 RESID 231 (A): CB 18.199 18.199 18.035 0.164 RESID 231 (A): H 7.074 7.074 7.729 -0.655 RESID 232 (A): N 116.232 116.232 119.007 -2.775 RESID 232 (A): HA 4.203 4.203 4.298 -0.095 RESID 232 (A): C 178.208 178.208 177.159 1.049 RESID 232 (A): CA 53.686 53.686 52.654 1.032 RESID 232 (A): CB 19.446 19.446 20.088 -0.642 RESID 232 (A): H 7.505 7.505 7.689 -0.184 RESID 233 (K): N 116.503 116.503 118.388 -1.885 RESID 233 (K): HA 4.464 4.464 4.698 -0.234 RESID 233 (K): CA 54.363 54.363 53.272 1.091 RESID 233 (K): CB 34.836 34.836 33.253 1.583 RESID 233 (K): H 6.678 6.678 7.840 -1.162 RESID 234 (P): HA 4.277 4.277 4.232 0.045 RESID 234 (P): C 177.398 177.398 177.453 -0.055 RESID 234 (P): CA 64.067 64.067 64.615 -0.548 RESID 234 (P): CB 31.749 31.749 31.180 0.569 RESID 235 (G): N 112.543 112.543 111.873 0.670 RESID 235 (G): C 174.848 174.848 175.877 -1.029 RESID 235 (G): CA 45.098 45.098 45.153 -0.055 RESID 235 (G): H 8.705 8.705 8.533 0.172 RESID 236 (L): N 126.659 126.659 123.679 2.980 RESID 236 (L): HA 4.270 4.270 4.276 -0.006 RESID 236 (L): C 177.242 177.242 178.130 -0.888 RESID 236 (L): CA 57.890 57.890 57.407 0.483 RESID 236 (L): CB 41.658 41.658 41.652 0.006 RESID 236 (L): H 7.919 7.919 8.462 -0.543 RESID 237 (A): N 126.005 126.005 121.677 4.328 RESID 237 (A): HA 3.745 3.745 3.938 -0.193 RESID 237 (A): C 179.077 179.077 179.044 0.033 RESID 237 (A): CA 56.464 56.464 55.308 1.156 RESID 237 (A): CB 17.932 17.932 17.948 -0.016 RESID 237 (A): H 10.901 10.901 8.954 1.947 RESID 238 (A): N 118.189 118.189 121.100 -2.911 RESID 238 (A): HA 3.764 3.764 3.956 -0.192 RESID 238 (A): C 178.967 178.967 178.639 0.328 RESID 238 (A): CA 54.549 54.549 54.491 0.058 RESID 238 (A): CB 17.675 17.675 18.532 -0.857 RESID 238 (A): H 8.168 8.168 7.711 0.457 RESID 239 (Y): N 121.259 121.259 120.410 0.849 RESID 239 (Y): HA 4.073 4.073 4.059 0.014 RESID 239 (Y): C 177.802 177.802 177.465 0.337 RESID 239 (Y): CA 62.144 62.144 61.318 0.826 RESID 239 (Y): CB 39.874 39.874 38.368 1.506 RESID 239 (Y): H 7.940 7.940 7.564 0.376 RESID 240 (M): N 116.383 116.383 118.612 -2.229 RESID 240 (M): HA 3.300 3.300 3.894 -0.594 RESID 240 (M): C 177.926 177.926 178.134 -0.208 RESID 240 (M): CA 60.325 60.325 59.563 0.762 RESID 240 (M): CB 33.236 33.236 31.966 1.270 RESID 240 (M): H 9.169 9.169 8.751 0.418 RESID 241 (R): N 118.201 118.201 120.095 -1.894 RESID 241 (R): HA 3.397 3.397 3.754 -0.357 RESID 241 (R): C 178.188 178.188 178.331 -0.143 RESID 241 (R): CA 60.728 60.728 59.272 1.456 RESID 241 (R): CB 28.104 28.104 29.445 -1.341 RESID 241 (R): H 8.479 8.479 7.466 1.013 RESID 242 (D): N 119.314 119.314 118.554 0.760 RESID 242 (D): HA 4.165 4.165 4.342 -0.177 RESID 242 (D): C 178.707 178.707 177.962 0.745 RESID 242 (D): CA 57.489 57.489 56.966 0.523 RESID 242 (D): CB 39.827 39.827 40.617 -0.790 RESID 242 (D): H 8.016 8.016 8.030 -0.014 RESID 243 (A): N 127.195 127.195 122.715 4.480 RESID 243 (A): HA 4.399 4.399 4.071 0.328 RESID 243 (A): C 179.891 179.891 179.750 0.141 RESID 243 (A): CA 54.946 54.946 54.436 0.510 RESID 243 (A): CB 19.100 19.100 18.086 1.014 RESID 243 (A): H 8.620 8.620 8.099 0.521 RESID 244 (I): N 120.697 120.697 119.406 1.291 RESID 244 (I): HA 3.540 3.540 3.340 0.200 RESID 244 (I): C 179.591 179.591 177.306 2.285 RESID 244 (I): CA 65.737 65.737 63.746 1.990 RESID 244 (I): CB 37.579 37.579 37.810 -0.231 RESID 244 (I): H 8.871 8.871 7.926 0.945 RESID 245 (L): N 121.753 121.753 120.585 1.168 RESID 245 (L): HA 3.987 3.987 3.733 0.254 RESID 245 (L): C 179.065 179.065 179.030 0.035 RESID 245 (L): CA 58.462 58.462 58.293 0.169 RESID 245 (L): CB 41.173 41.173 41.446 -0.273 RESID 245 (L): H 8.311 8.311 7.879 0.432 RESID 246 (A): N 121.174 121.174 119.728 1.446 RESID 246 (A): HA 4.081 4.081 3.911 0.170 RESID 246 (A): C 180.864 180.864 179.734 1.130 RESID 246 (A): CA 55.306 55.306 54.930 0.376 RESID 246 (A): CB 16.939 16.939 18.261 -1.322 RESID 246 (A): H 8.100 8.100 8.218 -0.118 RESID 247 (N): N 117.391 117.391 118.153 -0.762 RESID 247 (N): HA 4.582 4.582 4.331 0.251 RESID 247 (N): C 177.205 177.205 177.020 0.185 RESID 247 (N): CA 56.362 56.362 55.683 0.679 RESID 247 (N): CB 40.264 40.264 38.258 2.006 RESID 247 (N): H 8.948 8.948 7.706 1.242 RESID 248 (A): N 124.544 124.544 120.671 3.873 RESID 248 (A): HA 3.917 3.917 3.931 -0.014 RESID 248 (A): C 180.931 180.931 179.057 1.874 RESID 248 (A): CA 55.851 55.851 54.410 1.441 RESID 248 (A): CB 17.991 17.991 18.620 -0.629 RESID 248 (A): H 8.432 8.432 8.006 0.426 RESID 249 (V): N 120.469 120.469 117.625 2.844 RESID 249 (V): HA 3.575 3.575 3.677 -0.102 RESID 249 (V): C 179.608 179.608 178.604 1.004 RESID 249 (V): CA 66.636 66.636 66.364 0.272 RESID 249 (V): CB 31.449 31.449 31.740 -0.291 RESID 249 (V): H 8.214 8.214 7.385 0.829 RESID 250 (R): N 116.667 116.667 117.193 -0.526 RESID 250 (R): HA 4.269 4.269 4.211 0.058 RESID 250 (R): C 176.251 176.251 177.312 -1.061 RESID 250 (R): CA 57.938 57.938 56.980 0.958 RESID 250 (R): CB 28.897 28.897 29.992 -1.095 RESID 250 (R): H 7.583 7.583 7.593 -0.010 RESID 251 (H): N 115.928 115.928 114.717 1.211 RESID 251 (H): HA 4.472 4.472 4.575 -0.103 RESID 251 (H): C 173.245 173.245 173.953 -0.708 RESID 251 (H): CA 56.667 56.667 55.595 1.072 RESID 251 (H): CB 28.543 28.543 29.066 -0.523 RESID 251 (H): H 7.163 7.163 7.733 -0.570 RESID 252 (T): N 118.280 118.280 115.114 3.166 RESID 252 (T): HA 4.517 4.517 4.457 0.060 RESID 252 (T): CA 60.673 60.673 58.721 1.952 RESID 252 (T): CB 70.034 70.034 69.976 0.058 RESID 252 (T): H 7.449 7.449 7.100 0.349 N HA C CA CB H RESID 113 (N): -2.648 -0.099 0.402 0.246 -0.723 0.097 RESID 114 (L): -2.518 0.273 0.588 -0.815 1.054 -0.222 RESID 115 (T): -3.018 -0.065 ----- 2.155 -2.420 0.817 RESID 116 (P): ----- -0.187 0.780 0.552 -0.153 ----- RESID 117 (E): -0.665 0.085 0.664 1.351 -0.550 0.891 RESID 118 (E): 0.841 -0.207 -0.310 0.818 2.316 0.030 RESID 119 (K): -3.192 -0.330 -1.034 0.574 0.120 0.400 RESID 120 (F): 0.918 0.358 ----- -0.493 0.428 -0.542 RESID 121 (E): 1.576 -0.378 -0.460 0.499 0.431 -0.264 RESID 122 (V): -2.386 -0.003 0.738 0.570 1.207 0.098 RESID 123 (F): -0.947 0.502 1.499 -1.873 -0.249 0.417 RESID 124 (G): 5.282 ----- 0.622 0.725 ----- 0.280 RESID 125 (D): 6.134 0.352 1.683 1.570 -0.721 0.584 RESID 126 (F): 1.664 -0.346 0.541 2.450 -0.663 0.024 RESID 127 (D): -1.818 0.111 ----- -0.874 -2.231 -0.319 RESID 128 (P): ----- -0.064 1.074 -0.890 0.241 ----- RESID 129 (D): -2.521 -0.060 -0.671 -0.600 -0.241 -0.323 RESID 130 (Q): -1.750 -0.207 -2.655 -1.433 -0.946 -1.882 RESID 131 (Y): -3.190 0.313 -2.638 -0.647 2.327 -0.914 RESID 132 (E): -2.373 0.030 -0.296 -0.135 0.594 -1.627 RESID 133 (E): 1.645 -0.006 -0.811 0.262 -0.722 0.907 RESID 134 (E): 2.041 -0.153 -0.929 0.049 -1.270 0.500 RESID 135 (V): 0.645 -0.629 -0.008 0.146 1.003 -0.200 RESID 136 (R): -3.561 -1.010 1.073 -0.397 -0.094 -0.105 RESID 137 (E): 2.841 -0.401 -0.129 0.863 -0.118 0.835 RESID 138 (R): -2.996 -0.183 1.270 0.122 -0.124 0.463 RESID 139 (W): -1.346 0.166 -0.412 -1.867 -2.183 -0.142 RESID 140 (G): 2.510 ----- -0.699 -0.131 ----- -0.433 RESID 141 (N): 2.973 0.243 1.726 -0.829 -1.897 -0.022 RESID 142 (T): -4.659 0.183 0.798 -0.000 2.495 0.102 RESID 143 (D): -5.175 0.290 0.806 -0.819 -0.175 0.134 RESID 144 (A): 1.001 0.695 1.130 0.014 0.007 0.666 RESID 145 (Y): -1.874 0.109 -0.113 3.178 2.080 0.781 RESID 146 (R): 1.272 0.317 0.644 0.567 0.371 0.023 RESID 147 (Q): 1.021 -0.215 0.336 0.732 0.893 0.939 RESID 148 (S): -1.100 0.779 1.930 -0.295 0.556 0.618 RESID 149 (K): 4.959 0.008 0.047 -0.326 -0.420 0.826 RESID 150 (E): -2.273 0.050 1.054 -0.268 0.142 -0.576 RESID 151 (K): 2.190 -0.423 0.178 1.225 -0.203 0.214 RESID 152 (T): -8.859 1.148 ----- -0.225 1.743 0.140 RESID 153 (A): -0.884 0.191 -0.383 -0.056 0.332 -0.254 RESID 154 (S): -1.709 -0.049 1.184 0.535 ----- -0.282 RESID 155 (Y): -0.292 0.708 1.992 -4.043 -1.299 -0.560 RESID 156 (T): -0.583 0.062 0.283 1.017 1.440 1.024 RESID 157 (K): 0.422 -0.289 -1.338 2.012 -0.333 0.417 RESID 158 (E): -2.388 -0.013 1.133 0.439 0.188 0.763 RESID 159 (D): -0.927 0.020 -1.173 0.142 0.913 -0.880 RESID 160 (W): -3.029 -0.057 -0.483 0.803 0.309 0.315 RESID 161 (Q): -0.597 -0.078 -0.969 -0.227 0.619 0.548 RESID 162 (R): -0.129 -0.063 -0.667 1.353 -0.829 -0.307 RESID 163 (I): -0.619 -0.369 1.185 0.483 0.474 -0.016 RESID 164 (Q): 1.869 0.375 0.639 -1.614 1.049 -0.204 RESID 165 (D): 2.973 0.149 1.680 0.199 -1.006 0.163 RESID 166 (E): 1.235 -0.121 1.604 0.127 -0.104 0.918 RESID 167 (A): 0.423 0.439 1.492 -0.229 -0.026 -0.478 RESID 168 (D): 1.518 0.251 0.527 -0.261 -0.012 0.145 RESID 169 (E): 0.314 0.092 0.130 0.094 -0.670 0.184 RESID 170 (L): 1.301 0.240 0.455 0.431 0.071 -0.670 RESID 171 (T): 2.623 0.289 -0.675 1.033 -0.231 0.724 RESID 172 (R): -2.125 0.008 0.760 -0.062 -0.050 -0.333 RESID 173 (R): 1.879 -0.175 0.708 0.515 0.825 0.029 RESID 174 (F): -1.315 -0.071 0.201 4.603 2.381 0.476 RESID 175 (V): -1.447 -0.206 -0.867 0.706 0.715 0.186 RESID 176 (A): -1.713 0.041 2.600 0.138 -0.972 -0.119 RESID 177 (L): 5.657 -0.412 0.565 1.574 -0.768 -0.245 RESID 178 (M): -1.247 -0.376 2.859 0.456 1.137 -0.159 RESID 179 (D): 0.890 -0.034 0.841 0.574 -0.723 0.684 RESID 180 (A): 0.483 0.003 -0.105 0.542 0.674 -0.220 RESID 181 (G): -0.352 ----- 0.951 -0.242 ----- 0.153 RESID 182 (E): -1.390 0.067 ----- 0.395 -2.608 0.176 RESID 183 (P): ----- 0.182 0.383 0.174 0.699 ----- RESID 184 (A): 3.110 -0.402 -3.830 0.057 0.864 0.313 RESID 185 (D): -4.520 -0.069 0.845 -1.760 -0.992 -1.113 RESID 186 (S): -1.783 -0.122 -1.075 0.663 0.620 0.194 RESID 187 (E): -0.710 -0.260 -0.712 0.834 0.561 0.195 RESID 188 (G): -3.457 ----- 0.986 0.525 ----- 0.121 RESID 189 (A): 0.608 -0.151 0.400 1.011 -0.490 0.505 RESID 190 (M): -0.622 0.022 0.973 1.760 0.859 -0.024 RESID 191 (D): 1.151 -0.406 0.506 0.482 -1.185 0.551 RESID 192 (A): 0.314 -0.526 -0.803 0.404 -2.349 0.198 RESID 193 (A): 0.233 0.392 -0.174 0.487 0.341 0.755 RESID 194 (E): 3.209 0.351 -0.451 -1.153 -2.260 1.021 RESID 195 (D): 2.939 0.051 1.445 0.130 -0.766 0.150 RESID 196 (H): 3.145 -0.161 0.277 1.673 0.977 0.840 RESID 197 (R): 4.046 -1.309 -0.067 0.855 0.815 0.031 RESID 198 (Q): -5.680 -0.262 0.358 -0.156 -0.339 0.290 RESID 199 (G): 1.751 ----- -0.361 0.753 ----- 0.439 RESID 200 (I): 0.404 -0.247 1.440 1.286 -1.643 0.093 RESID 201 (A): -0.533 0.369 1.477 -1.522 -0.640 0.027 RESID 202 (R): 0.196 -0.250 -0.242 -0.053 0.989 0.445 RESID 203 (N): -3.169 -0.168 0.113 -1.325 1.069 -0.309 RESID 204 (H): 3.800 -0.045 -1.272 1.721 0.693 0.603 RESID 205 (Y): -0.816 -0.357 -0.302 0.344 -0.803 0.059 RESID 206 (D): -4.997 -0.433 0.558 0.660 -0.765 -0.431 RESID 207 (C): 0.389 -0.014 -2.181 0.209 -1.634 -0.980 RESID 208 (G): 0.876 ----- -0.356 -0.803 ----- -0.065 RESID 209 (Y): -1.488 -0.568 1.295 8.331 0.169 0.384 RESID 210 (E): -0.884 0.141 0.013 0.824 -0.695 0.768 RESID 211 (M): 3.245 -0.382 ----- -1.116 0.569 -0.297 RESID 212 (H): 1.076 -0.068 0.439 0.074 3.651 0.168 RESID 213 (T): -5.093 -0.284 0.071 -0.050 0.265 0.258 RESID 214 (C): 1.035 -0.366 ----- 1.828 ----- -0.351 RESID 215 (L): -1.482 -0.533 -2.349 0.474 -0.863 -1.000 RESID 216 (G): -4.353 ----- -1.545 0.217 ----- -0.423 RESID 217 (E): -6.750 0.030 0.607 -0.882 -0.719 -0.001 RESID 218 (M): 7.476 -0.517 -0.871 0.966 0.385 -0.178 RESID 219 (Y): -6.136 0.083 -0.775 -5.350 -3.137 -0.200 RESID 220 (V): -9.852 -0.098 -1.007 -1.286 0.693 -0.671 RESID 221 (S): 0.986 0.143 -0.901 -1.137 0.253 0.362 RESID 222 (D): 0.575 0.089 -0.407 -0.705 0.044 0.503 RESID 223 (E): -2.691 0.350 -1.328 -1.434 -0.021 0.409 RESID 224 (R): -2.623 -0.073 2.718 0.339 1.496 0.236 RESID 225 (F): -2.546 -0.300 0.171 -0.905 0.602 -1.197 RESID 226 (T): -0.372 -0.482 -0.528 -0.470 0.181 -0.183 RESID 227 (R): -5.515 -0.101 0.099 -0.523 0.142 -0.172 RESID 228 (N): -0.370 0.049 0.789 -0.398 -0.526 -0.733 RESID 229 (I): 2.424 -0.045 0.897 0.285 1.087 0.845 RESID 230 (D): -1.554 0.149 -0.706 -0.709 -0.925 0.043 RESID 231 (A): 0.713 -0.068 1.187 0.346 0.164 -0.655 RESID 232 (A): -2.775 -0.095 1.049 1.032 -0.642 -0.184 RESID 233 (K): -1.885 -0.234 ----- 1.091 1.583 -1.162 RESID 234 (P): ----- 0.045 -0.055 -0.548 0.569 ----- RESID 235 (G): 0.670 ----- -1.029 -0.055 ----- 0.172 RESID 236 (L): 2.980 -0.006 -0.888 0.483 0.006 -0.543 RESID 237 (A): 4.328 -0.193 0.033 1.156 -0.016 1.947 RESID 238 (A): -2.911 -0.192 0.328 0.058 -0.857 0.457 RESID 239 (Y): 0.849 0.014 0.337 0.826 1.506 0.376 RESID 240 (M): -2.229 -0.594 -0.208 0.762 1.270 0.418 RESID 241 (R): -1.894 -0.357 -0.143 1.456 -1.341 1.013 RESID 242 (D): 0.760 -0.177 0.745 0.523 -0.790 -0.014 RESID 243 (A): 4.480 0.328 0.141 0.510 1.014 0.521 RESID 244 (I): 1.291 0.200 2.285 1.990 -0.231 0.945 RESID 245 (L): 1.168 0.254 0.035 0.169 -0.273 0.432 RESID 246 (A): 1.446 0.170 1.130 0.376 -1.322 -0.118 RESID 247 (N): -0.762 0.251 0.185 0.679 2.006 1.242 RESID 248 (A): 3.873 -0.014 1.874 1.441 -0.629 0.426 RESID 249 (V): 2.844 -0.102 1.004 0.272 -0.291 0.829 RESID 250 (R): -0.526 0.058 -1.061 0.958 -1.095 -0.010 RESID 251 (H): 1.211 -0.103 -0.708 1.072 -0.523 -0.570 RESID 252 (T): 3.166 0.060 ----- 1.952 0.058 0.349 DATA CS_STAT_INFO N RMS: 2.883 ppm Count: 137 Average Difference: 0.300 +/- 2.878 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 149 Average Difference: 0.039 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.096 ppm Count: 132 Average Difference: -0.188 +/- 1.084 ppm DATA CS_STAT_INFO CA RMS: 1.352 ppm Count: 141 Average Difference: -0.283 +/- 1.327 ppm DATA CS_STAT_INFO CB RMS: 1.108 ppm Count: 131 Average Difference: -0.017 +/- 1.112 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 137 Average Difference: -0.105 +/- 0.578 ppm