For BMRB entry 25690: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.487 4.487 4.595 -0.108 RESID 150 (P): C 177.579 177.579 176.391 1.188 RESID 150 (P): CA 63.584 63.584 62.794 0.790 RESID 150 (P): CB 32.169 32.169 31.884 0.285 RESID 151 (G): N 111.196 111.196 112.563 -1.367 RESID 151 (G): C 174.909 174.909 174.138 0.771 RESID 151 (G): CA 45.352 45.352 45.525 -0.173 RESID 151 (G): H 8.773 8.773 8.914 -0.141 RESID 152 (S): N 115.921 115.921 118.678 -2.757 RESID 152 (S): HA 4.517 4.517 4.576 -0.059 RESID 152 (S): C 174.334 174.334 174.781 -0.447 RESID 152 (S): CA 58.311 58.311 58.416 -0.104 RESID 152 (S): CB 64.010 64.010 61.778 2.232 RESID 152 (S): H 8.244 8.244 8.264 -0.020 RESID 153 (E): N 122.697 122.697 121.756 0.941 RESID 153 (E): HA 4.322 4.322 3.970 0.352 RESID 153 (E): C 176.551 176.551 175.386 1.165 RESID 153 (E): CA 57.108 57.108 58.815 -1.707 RESID 153 (E): CB 29.866 29.866 28.758 1.108 RESID 153 (E): H 8.722 8.722 8.625 0.097 RESID 154 (D): N 120.310 120.310 117.834 2.476 RESID 154 (D): HA 4.592 4.592 4.965 -0.373 RESID 154 (D): C 176.081 176.081 174.974 1.107 RESID 154 (D): CA 54.642 54.642 52.952 1.690 RESID 154 (D): CB 41.253 41.253 43.163 -1.910 RESID 154 (D): H 8.261 8.261 7.784 0.477 RESID 155 (D): N 120.450 120.450 116.683 3.767 RESID 155 (D): HA 4.593 4.593 4.896 -0.303 RESID 155 (D): C 176.088 176.088 176.223 -0.135 RESID 155 (D): CA 54.520 54.520 54.790 -0.270 RESID 155 (D): CB 41.095 41.095 43.199 -2.104 RESID 155 (D): H 8.160 8.160 8.576 -0.416 RESID 156 (D): N 120.662 120.662 119.139 1.523 RESID 156 (D): HA 4.596 4.596 4.744 -0.148 RESID 156 (D): C 176.305 176.305 175.188 1.117 RESID 156 (D): CA 54.566 54.566 54.337 0.229 RESID 156 (D): CB 41.200 41.200 43.425 -2.225 RESID 156 (D): H 8.282 8.282 8.406 -0.124 RESID 157 (I): N 120.543 120.543 122.035 -1.492 RESID 157 (I): HA 4.097 4.097 4.251 -0.154 RESID 157 (I): C 175.969 175.969 175.663 0.306 RESID 157 (I): CA 61.583 61.583 60.141 1.442 RESID 157 (I): CB 39.023 39.023 38.531 0.492 RESID 157 (I): H 7.922 7.922 8.614 -0.692 RESID 158 (D): N 123.990 123.990 126.309 -2.319 RESID 158 (D): HA 4.595 4.595 4.724 -0.129 RESID 158 (D): C 176.416 176.416 175.679 0.737 RESID 158 (D): CA 54.353 54.353 54.621 -0.268 RESID 158 (D): CB 41.060 41.060 40.947 0.113 RESID 158 (D): H 8.370 8.370 8.587 -0.217 RESID 159 (L): N 123.071 123.071 125.216 -2.145 RESID 159 (L): HA 4.192 4.192 4.382 -0.190 RESID 159 (L): C 177.491 177.491 175.757 1.734 RESID 159 (L): CA 55.597 55.597 54.340 1.257 RESID 159 (L): CB 41.930 41.930 42.119 -0.189 RESID 159 (L): H 8.100 8.100 8.570 -0.470 RESID 160 (F): N 119.602 119.602 120.018 -0.416 RESID 160 (F): HA 4.624 4.624 4.739 -0.115 RESID 160 (F): C 176.573 176.573 175.697 0.876 RESID 160 (F): CA 58.000 58.000 57.378 0.622 RESID 160 (F): CB 39.456 39.456 39.825 -0.369 RESID 160 (F): H 8.203 8.203 7.880 0.323 RESID 161 (G): N 110.253 110.253 111.125 -0.872 RESID 161 (G): C 174.200 174.200 174.928 -0.728 RESID 161 (G): CA 45.527 45.527 45.133 0.394 RESID 161 (G): H 8.252 8.252 8.947 -0.695 RESID 162 (S): N 115.670 115.670 114.949 0.721 RESID 162 (S): HA 4.517 4.517 4.550 -0.033 RESID 162 (S): C 174.334 174.334 173.848 0.486 RESID 162 (S): CA 58.337 58.337 59.128 -0.791 RESID 162 (S): CB 64.000 64.000 63.569 0.431 RESID 162 (S): H 8.264 8.264 7.992 0.272 RESID 163 (D): N 122.200 122.200 122.127 0.073 RESID 163 (D): HA 4.647 4.647 4.822 -0.175 RESID 163 (D): C 176.013 176.013 175.469 0.544 RESID 163 (D): CA 54.519 54.519 53.838 0.681 RESID 163 (D): CB 41.059 41.059 42.894 -1.835 RESID 163 (D): H 8.506 8.506 7.612 0.894 RESID 164 (N): N 118.818 118.818 123.703 -4.885 RESID 164 (N): HA 4.716 4.716 4.671 0.045 RESID 164 (N): C 175.342 175.342 176.436 -1.094 RESID 164 (N): CA 53.462 53.462 53.543 -0.081 RESID 164 (N): CB 39.187 39.187 39.489 -0.302 RESID 164 (N): H 8.341 8.341 8.814 -0.473 RESID 165 (E): N 121.575 121.575 116.440 5.135 RESID 165 (E): HA 4.270 4.270 3.875 0.395 RESID 165 (E): C 176.842 176.842 175.947 0.895 RESID 165 (E): CA 57.136 57.136 58.607 -1.471 RESID 165 (E): CB 30.211 30.211 28.944 1.267 RESID 165 (E): H 8.458 8.458 8.657 -0.199 RESID 166 (E): N 121.335 121.335 118.604 2.731 RESID 166 (E): HA 4.256 4.256 4.068 0.188 RESID 166 (E): C 176.842 176.842 175.196 1.646 RESID 166 (E): CA 57.100 57.100 57.167 -0.068 RESID 166 (E): CB 30.236 30.236 30.071 0.165 RESID 166 (E): H 8.410 8.410 8.220 0.190 RESID 167 (E): N 122.117 122.117 125.057 -2.940 RESID 167 (E): HA 4.227 4.227 4.641 -0.414 RESID 167 (E): C 176.573 176.573 174.918 1.655 RESID 167 (E): CA 57.020 57.020 55.656 1.364 RESID 167 (E): CB 30.528 30.528 30.032 0.496 RESID 167 (E): H 8.354 8.354 8.469 -0.115 RESID 168 (D): N 122.036 122.036 124.070 -2.034 RESID 168 (D): HA 4.628 4.628 4.786 -0.158 RESID 168 (D): C 176.800 176.800 176.230 0.570 RESID 168 (D): CA 54.520 54.520 52.782 1.738 RESID 168 (D): CB 41.418 41.418 43.761 -2.342 RESID 168 (D): H 8.383 8.383 7.998 0.385 RESID 169 (K): N 123.209 123.209 122.062 1.147 RESID 169 (K): HA 4.146 4.146 3.964 0.182 RESID 169 (K): C 178.320 178.320 178.330 -0.010 RESID 169 (K): CA 58.378 58.378 59.599 -1.221 RESID 169 (K): CB 32.556 32.556 32.549 0.007 RESID 169 (K): H 8.409 8.409 8.585 -0.176 RESID 170 (E): N 120.540 120.540 118.300 2.240 RESID 170 (E): HA 4.152 4.152 4.192 -0.040 RESID 170 (E): C 178.163 178.163 178.627 -0.464 RESID 170 (E): CA 58.318 58.318 58.438 -0.120 RESID 170 (E): CB 29.525 29.525 29.235 0.290 RESID 170 (E): H 8.351 8.351 8.559 -0.208 RESID 171 (A): N 123.622 123.622 122.501 1.121 RESID 171 (A): HA 4.165 4.165 4.060 0.105 RESID 171 (A): C 180.021 180.021 179.566 0.455 RESID 171 (A): CA 54.356 54.356 55.055 -0.699 RESID 171 (A): CB 18.497 18.497 18.077 0.420 RESID 171 (A): H 8.124 8.124 7.920 0.204 RESID 172 (A): N 121.918 121.918 120.989 0.929 RESID 172 (A): HA 4.105 4.105 3.852 0.253 RESID 172 (A): C 179.820 179.820 179.795 0.025 RESID 172 (A): CA 54.824 54.824 55.282 -0.458 RESID 172 (A): CB 18.568 18.568 18.311 0.257 RESID 172 (A): H 8.252 8.252 8.267 -0.015 RESID 173 (Q): N 118.383 118.383 118.307 0.076 RESID 173 (Q): HA 4.152 4.152 3.999 0.153 RESID 173 (Q): C 178.230 178.230 178.870 -0.640 RESID 173 (Q): CA 58.251 58.251 58.880 -0.629 RESID 173 (Q): CB 28.396 28.396 28.719 -0.323 RESID 173 (Q): H 8.105 8.105 7.589 0.516 RESID 174 (L): N 121.050 121.050 119.830 1.220 RESID 174 (L): HA 4.204 4.204 3.978 0.226 RESID 174 (L): C 179.014 179.014 179.166 -0.152 RESID 174 (L): CA 57.313 57.313 57.523 -0.209 RESID 174 (L): CB 41.732 41.732 41.371 0.361 RESID 174 (L): H 7.919 7.919 8.250 -0.331 RESID 175 (R): N 120.404 120.404 118.842 1.562 RESID 175 (R): HA 4.051 4.051 3.971 0.080 RESID 175 (R): C 178.163 178.163 178.628 -0.465 RESID 175 (R): CA 59.182 59.182 58.742 0.439 RESID 175 (R): CB 30.196 30.196 29.265 0.931 RESID 175 (R): H 8.017 8.017 8.500 -0.483 RESID 176 (E): N 119.151 119.151 119.621 -0.470 RESID 176 (E): HA 4.065 4.065 4.070 -0.005 RESID 176 (E): C 178.828 178.828 178.749 0.079 RESID 176 (E): CA 58.803 58.803 59.309 -0.506 RESID 176 (E): CB 29.940 29.940 29.522 0.418 RESID 176 (E): H 8.144 8.144 7.868 0.276 RESID 177 (E): N 120.445 120.445 119.669 0.776 RESID 177 (E): HA 4.139 4.139 4.028 0.111 RESID 177 (E): C 178.566 178.566 179.131 -0.565 RESID 177 (E): CA 58.903 58.903 58.948 -0.045 RESID 177 (E): CB 29.559 29.559 29.198 0.361 RESID 177 (E): H 8.156 8.156 8.002 0.154 RESID 178 (R): N 120.130 120.130 119.289 0.841 RESID 178 (R): HA 4.126 4.126 3.874 0.252 RESID 178 (R): C 178.656 178.656 178.649 0.007 RESID 178 (R): CA 58.903 58.903 58.209 0.694 RESID 178 (R): CB 29.559 29.559 29.474 0.085 RESID 178 (R): H 8.158 8.158 7.735 0.423 RESID 179 (L): N 120.150 120.150 119.874 0.276 RESID 179 (L): HA 4.193 4.193 4.249 -0.056 RESID 179 (L): C 179.350 179.350 179.243 0.107 RESID 179 (L): CA 57.361 57.361 57.491 -0.130 RESID 179 (L): CB 41.831 41.831 40.738 1.093 RESID 179 (L): H 8.077 8.077 7.639 0.438 RESID 180 (R): N 120.794 120.794 119.176 1.618 RESID 180 (R): HA 4.164 4.164 3.899 0.265 RESID 180 (R): C 178.202 178.202 178.862 -0.660 RESID 180 (R): CA 58.243 58.243 60.093 -1.850 RESID 180 (R): CB 30.176 30.176 29.825 0.351 RESID 180 (R): H 8.013 8.013 8.260 -0.247 RESID 181 (Q): N 119.140 119.140 118.335 0.805 RESID 181 (Q): HA 4.149 4.149 4.012 0.137 RESID 181 (Q): C 177.603 177.603 178.886 -1.283 RESID 181 (Q): CA 57.776 57.776 58.765 -0.989 RESID 181 (Q): CB 29.926 29.926 28.547 1.379 RESID 181 (Q): H 8.143 8.143 7.846 0.297 RESID 182 (Y): N 120.122 120.122 120.043 0.079 RESID 182 (Y): HA 4.432 4.432 4.224 0.208 RESID 182 (Y): C 176.839 176.839 177.992 -1.153 RESID 182 (Y): CA 59.567 59.567 60.014 -0.447 RESID 182 (Y): CB 38.411 38.411 37.670 0.741 RESID 182 (Y): H 8.099 8.099 7.908 0.191 RESID 183 (A): N 123.102 123.102 121.219 1.883 RESID 183 (A): HA 4.145 4.145 4.100 0.045 RESID 183 (A): C 179.059 179.059 179.583 -0.524 RESID 183 (A): CA 53.922 53.922 54.942 -1.020 RESID 183 (A): CB 18.804 18.804 18.251 0.553 RESID 183 (A): H 8.037 8.037 8.478 -0.441 RESID 184 (E): N 119.151 119.151 117.847 1.304 RESID 184 (E): HA 4.136 4.136 4.160 -0.024 RESID 184 (E): C 177.626 177.626 179.042 -1.416 RESID 184 (E): CA 57.818 57.818 58.432 -0.614 RESID 184 (E): CB 30.045 30.045 29.621 0.424 RESID 184 (E): H 8.142 8.142 8.055 0.087 RESID 185 (K): N 120.890 120.890 116.932 3.958 RESID 185 (K): HA 4.171 4.171 4.289 -0.118 RESID 185 (K): C 177.470 177.470 177.697 -0.227 RESID 185 (K): CA 58.602 58.602 56.848 1.754 RESID 185 (K): CB 32.826 32.826 33.038 -0.212 RESID 185 (K): H 8.017 8.017 7.983 0.034 RESID 186 (K): N 120.890 120.890 117.625 3.265 RESID 186 (K): HA 4.191 4.191 4.574 -0.383 RESID 186 (K): C 176.653 176.653 175.571 1.082 RESID 186 (K): CA 57.625 57.625 54.863 2.762 RESID 186 (K): CB 32.767 32.767 34.846 -2.079 RESID 186 (K): H 8.018 8.018 7.705 0.313 RESID 187 (A): N 123.740 123.740 119.363 4.377 RESID 187 (A): HA 4.257 4.257 4.009 0.248 RESID 187 (A): C 177.670 177.670 176.761 0.909 RESID 187 (A): CA 52.582 52.582 53.895 -1.312 RESID 187 (A): CB 19.211 19.211 17.978 1.233 RESID 187 (A): H 7.979 7.979 8.705 -0.726 RESID 188 (K): N 120.535 120.535 118.376 2.159 RESID 188 (K): HA 4.283 4.283 4.374 -0.091 RESID 188 (K): C 176.390 176.390 176.046 0.344 RESID 188 (K): CA 56.275 56.275 55.296 0.979 RESID 188 (K): CB 33.110 33.110 30.996 2.114 RESID 188 (K): H 8.086 8.086 8.109 -0.023 RESID 189 (K): N 124.424 124.424 125.505 -1.081 RESID 189 (K): HA 4.582 4.582 4.545 0.037 RESID 189 (K): C 174.468 174.468 174.812 -0.344 RESID 189 (K): CA 54.310 54.310 54.361 -0.051 RESID 189 (K): CB 32.637 32.637 32.182 0.455 RESID 189 (K): H 8.273 8.273 7.768 0.505 RESID 190 (P): HA 4.391 4.391 4.387 0.004 RESID 190 (P): C 176.462 176.462 175.559 0.903 RESID 190 (P): CA 63.020 63.020 63.223 -0.203 RESID 190 (P): CB 32.070 32.070 32.075 -0.005 RESID 191 (A): N 124.610 124.610 126.452 -1.842 RESID 191 (A): HA 4.287 4.287 4.428 -0.141 RESID 191 (A): C 177.538 177.538 175.957 1.581 RESID 191 (A): CA 52.358 52.358 51.809 0.549 RESID 191 (A): CB 19.169 19.169 20.178 -1.010 RESID 191 (A): H 8.379 8.379 7.983 0.396 RESID 192 (L): N 122.190 122.190 122.366 -0.176 RESID 192 (L): HA 4.370 4.370 4.363 0.007 RESID 192 (L): C 176.946 176.946 175.845 1.101 RESID 192 (L): CA 54.925 54.925 55.067 -0.142 RESID 192 (L): CB 42.356 42.356 41.207 1.149 RESID 192 (L): H 8.213 8.213 8.256 -0.043 RESID 193 (V): N 122.217 122.217 123.464 -1.247 RESID 193 (V): HA 4.118 4.118 4.244 -0.126 RESID 193 (V): C 175.141 175.141 175.564 -0.423 RESID 193 (V): CA 61.616 61.616 60.386 1.230 RESID 193 (V): CB 33.329 33.329 33.516 -0.187 RESID 193 (V): H 8.098 8.098 7.759 0.339 RESID 194 (A): N 129.928 129.928 130.015 -0.087 RESID 194 (A): HA 4.387 4.387 4.356 0.031 RESID 194 (A): C 177.149 177.149 175.784 1.365 RESID 194 (A): CA 52.611 52.611 52.596 0.015 RESID 194 (A): CB 19.156 19.156 19.616 -0.460 RESID 194 (A): H 8.462 8.462 8.479 -0.017 RESID 195 (K): N 123.735 123.735 120.802 2.933 RESID 195 (K): HA 5.477 5.477 5.320 0.157 RESID 195 (K): C 176.417 176.417 175.773 0.644 RESID 195 (K): CA 55.436 55.436 54.966 0.470 RESID 195 (K): CB 37.688 37.688 37.075 0.613 RESID 195 (K): H 8.657 8.657 8.226 0.431 RESID 196 (S): N 115.838 115.838 117.477 -1.639 RESID 196 (S): HA 5.108 5.108 4.874 0.234 RESID 196 (S): C 171.888 171.888 172.622 -0.734 RESID 196 (S): CA 58.247 58.247 57.611 0.636 RESID 196 (S): CB 65.725 65.725 66.084 -0.359 RESID 196 (S): H 8.857 8.857 8.690 0.167 RESID 197 (S): N 118.057 118.057 119.973 -1.916 RESID 197 (S): HA 5.223 5.223 5.520 -0.297 RESID 197 (S): C 174.114 174.114 172.975 1.139 RESID 197 (S): CA 55.994 55.994 56.379 -0.385 RESID 197 (S): CB 64.110 64.110 63.834 0.276 RESID 197 (S): H 9.135 9.135 8.820 0.315 RESID 198 (I): N 127.665 127.665 127.453 0.212 RESID 198 (I): HA 4.741 4.741 4.343 0.398 RESID 198 (I): C 173.818 173.818 175.078 -1.260 RESID 198 (I): CA 60.480 60.480 59.861 0.619 RESID 198 (I): CB 40.878 40.878 39.846 1.032 RESID 198 (I): H 9.031 9.031 9.049 -0.018 RESID 199 (L): N 128.945 128.945 128.554 0.391 RESID 199 (L): HA 5.026 5.026 4.999 0.027 RESID 199 (L): C 175.234 175.234 175.658 -0.424 RESID 199 (L): CA 53.514 53.514 54.188 -0.674 RESID 199 (L): CB 45.520 45.520 42.193 3.327 RESID 199 (L): H 8.752 8.752 9.021 -0.269 RESID 200 (L): N 127.146 127.146 126.111 1.035 RESID 200 (L): HA 5.038 5.038 4.984 0.054 RESID 200 (L): C 174.581 174.581 175.356 -0.775 RESID 200 (L): CA 54.232 54.232 53.787 0.445 RESID 200 (L): CB 44.702 44.702 44.864 -0.162 RESID 200 (L): H 9.350 9.350 8.901 0.449 RESID 201 (D): N 121.528 121.528 120.632 0.896 RESID 201 (D): HA 5.514 5.514 5.502 0.012 RESID 201 (D): C 175.779 175.779 176.105 -0.326 RESID 201 (D): CA 52.503 52.503 52.622 -0.119 RESID 201 (D): CB 43.726 43.726 42.571 1.155 RESID 201 (D): H 8.972 8.972 9.293 -0.321 RESID 202 (V): N 125.557 125.557 123.442 2.115 RESID 202 (V): HA 4.536 4.536 4.143 0.393 RESID 202 (V): C 174.736 174.736 174.958 -0.222 RESID 202 (V): CA 61.286 61.286 62.368 -1.082 RESID 202 (V): CB 32.529 32.529 32.009 0.520 RESID 202 (V): H 9.815 9.815 9.134 0.681 RESID 203 (K): N 128.321 128.321 129.030 -0.709 RESID 203 (K): HA 4.818 4.818 4.844 -0.026 RESID 203 (K): C 174.191 174.191 174.253 -0.062 RESID 203 (K): CA 53.757 53.757 52.475 1.282 RESID 203 (K): CB 32.670 32.670 35.306 -2.636 RESID 203 (K): H 8.752 8.752 8.052 0.700 RESID 204 (P): HA 5.454 5.454 4.698 0.756 RESID 204 (P): C 176.677 176.677 176.701 -0.024 RESID 204 (P): CA 61.390 61.390 62.537 -1.147 RESID 204 (P): CB 33.920 33.920 32.696 1.224 RESID 205 (W): N 117.327 117.327 120.368 -3.041 RESID 205 (W): HA 4.269 4.269 4.531 -0.262 RESID 205 (W): C 176.697 176.697 176.746 -0.049 RESID 205 (W): CA 60.695 60.695 59.428 1.267 RESID 205 (W): CB 30.586 30.586 30.108 0.478 RESID 205 (W): H 6.870 6.870 8.760 -1.890 RESID 206 (D): N 113.231 113.231 115.619 -2.388 RESID 206 (D): HA 4.605 4.605 4.876 -0.271 RESID 206 (D): C 175.608 175.608 176.321 -0.713 RESID 206 (D): CA 54.141 54.141 52.640 1.501 RESID 206 (D): CB 41.312 41.312 42.484 -1.172 RESID 206 (D): H 8.165 8.165 7.910 0.255 RESID 207 (D): N 115.430 115.430 120.090 -4.660 RESID 207 (D): HA 4.351 4.351 4.383 -0.032 RESID 207 (D): C 176.230 176.230 177.190 -0.960 RESID 207 (D): CA 55.425 55.425 57.101 -1.676 RESID 207 (D): CB 40.016 40.016 40.934 -0.918 RESID 207 (D): H 8.868 8.868 8.721 0.147 RESID 208 (E): N 120.067 120.067 117.748 2.319 RESID 208 (E): HA 4.442 4.442 4.157 0.285 RESID 208 (E): C 177.522 177.522 176.807 0.715 RESID 208 (E): CA 55.984 55.984 57.542 -1.558 RESID 208 (E): CB 30.494 30.494 30.124 0.370 RESID 208 (E): H 8.776 8.776 8.296 0.480 RESID 209 (T): N 120.588 120.588 116.976 3.612 RESID 209 (T): HA 4.169 4.169 4.201 -0.032 RESID 209 (T): C 174.207 174.207 173.419 0.788 RESID 209 (T): CA 64.722 64.722 63.118 1.604 RESID 209 (T): CB 70.012 70.012 69.339 0.673 RESID 209 (T): H 7.725 7.725 7.497 0.228 RESID 210 (D): N 127.978 127.978 126.760 1.218 RESID 210 (D): HA 4.579 4.579 4.603 -0.024 RESID 210 (D): C 176.339 176.339 177.356 -1.017 RESID 210 (D): CA 54.042 54.042 53.768 0.274 RESID 210 (D): CB 40.894 40.894 42.050 -1.156 RESID 210 (D): H 9.262 9.262 8.480 0.782 RESID 211 (M): N 125.896 125.896 124.479 1.417 RESID 211 (M): HA 4.590 4.590 4.107 0.483 RESID 211 (M): C 180.433 180.433 177.609 2.824 RESID 211 (M): CA 55.460 55.460 57.924 -2.464 RESID 211 (M): CB 29.162 29.162 31.634 -2.472 RESID 211 (M): H 8.858 8.858 8.759 0.099 RESID 212 (A): N 126.374 126.374 120.733 5.641 RESID 212 (A): HA 4.276 4.276 4.137 0.139 RESID 212 (A): C 181.102 181.102 179.373 1.729 RESID 212 (A): CA 55.227 55.227 55.100 0.127 RESID 212 (A): CB 17.521 17.521 17.994 -0.473 RESID 212 (A): H 8.366 8.366 8.417 -0.051 RESID 213 (Q): N 121.014 121.014 118.194 2.820 RESID 213 (Q): HA 3.923 3.923 4.018 -0.095 RESID 213 (Q): C 178.114 178.114 178.098 0.016 RESID 213 (Q): CA 58.183 58.183 57.922 0.261 RESID 213 (Q): CB 28.279 28.279 27.799 0.480 RESID 213 (Q): H 7.855 7.855 8.485 -0.630 RESID 214 (L): N 121.166 121.166 122.277 -1.111 RESID 214 (L): HA 3.345 3.345 3.966 -0.621 RESID 214 (L): C 178.005 178.005 178.801 -0.796 RESID 214 (L): CA 60.252 60.252 58.725 1.527 RESID 214 (L): CB 42.517 42.517 41.586 0.931 RESID 214 (L): H 8.192 8.192 7.607 0.585 RESID 215 (E): N 118.687 118.687 119.256 -0.569 RESID 215 (E): HA 3.324 3.324 3.894 -0.570 RESID 215 (E): C 176.604 176.604 178.553 -1.949 RESID 215 (E): CA 60.127 60.127 59.419 0.708 RESID 215 (E): CB 28.297 28.297 29.657 -1.360 RESID 215 (E): H 7.902 7.902 7.618 0.284 RESID 216 (A): N 120.792 120.792 122.531 -1.739 RESID 216 (A): HA 3.821 3.821 3.888 -0.067 RESID 216 (A): C 181.102 181.102 179.787 1.315 RESID 216 (A): CA 54.941 54.941 55.231 -0.290 RESID 216 (A): CB 17.449 17.449 17.917 -0.468 RESID 216 (A): H 7.763 7.763 8.205 -0.442 RESID 217 (C): N 116.592 116.592 117.126 -0.534 RESID 217 (C): HA 3.433 3.433 3.751 -0.318 RESID 217 (C): C 177.522 177.522 177.380 0.142 RESID 217 (C): CA 63.830 63.830 62.390 1.440 RESID 217 (C): CB 24.440 24.440 25.853 -1.413 RESID 217 (C): H 8.002 8.002 8.154 -0.152 RESID 218 (V): N 121.495 121.495 119.642 1.853 RESID 218 (V): HA 3.171 3.171 3.893 -0.722 RESID 218 (V): C 175.732 175.732 178.061 -2.329 RESID 218 (V): CA 67.517 67.517 65.728 1.789 RESID 218 (V): CB 31.103 31.103 31.028 0.075 RESID 218 (V): H 7.537 7.537 7.424 0.113 RESID 219 (R): N 112.233 112.233 116.632 -4.399 RESID 219 (R): HA 2.754 2.754 3.164 -0.410 RESID 219 (R): C 176.308 176.308 176.778 -0.470 RESID 219 (R): CA 58.195 58.195 57.588 0.607 RESID 219 (R): CB 29.262 29.262 29.599 -0.337 RESID 219 (R): H 7.839 7.839 8.177 -0.338 RESID 220 (S): N 114.342 114.342 112.278 2.064 RESID 220 (S): HA 4.347 4.347 4.417 -0.070 RESID 220 (S): C 174.752 174.752 174.694 0.058 RESID 220 (S): CA 59.704 59.704 58.102 1.602 RESID 220 (S): CB 63.381 63.381 63.849 -0.467 RESID 220 (S): H 7.469 7.469 7.617 -0.148 RESID 221 (I): N 125.718 125.718 125.467 0.251 RESID 221 (I): HA 4.038 4.038 4.200 -0.162 RESID 221 (I): C 175.405 175.405 174.951 0.454 RESID 221 (I): CA 63.541 63.541 62.159 1.382 RESID 221 (I): CB 38.013 38.013 37.416 0.597 RESID 221 (I): H 7.755 7.755 7.562 0.193 RESID 222 (Q): N 130.962 130.962 128.864 2.098 RESID 222 (Q): HA 4.899 4.899 4.612 0.287 RESID 222 (Q): C 174.549 174.549 174.457 0.092 RESID 222 (Q): CA 54.505 54.505 55.548 -1.043 RESID 222 (Q): CB 30.211 30.211 29.281 0.930 RESID 222 (Q): H 8.553 8.553 8.644 -0.091 RESID 223 (L): N 124.833 124.833 126.823 -1.990 RESID 223 (L): HA 4.599 4.599 4.730 -0.131 RESID 223 (L): C 175.919 175.919 175.592 0.327 RESID 223 (L): CA 53.188 53.188 54.029 -0.841 RESID 223 (L): CB 45.993 45.993 46.113 -0.120 RESID 223 (L): H 8.275 8.275 8.300 -0.025 RESID 224 (D): N 123.048 123.048 124.376 -1.328 RESID 224 (D): HA 4.354 4.354 4.583 -0.229 RESID 224 (D): C 176.433 176.433 176.496 -0.063 RESID 224 (D): CA 55.873 55.873 55.919 -0.046 RESID 224 (D): CB 40.390 40.390 41.172 -0.782 RESID 224 (D): H 8.545 8.545 8.770 -0.225 RESID 225 (G): N 111.619 111.619 110.965 0.654 RESID 225 (G): C 172.261 172.261 173.656 -1.395 RESID 225 (G): CA 45.500 45.500 44.870 0.630 RESID 225 (G): H 8.494 8.494 8.480 0.014 RESID 226 (L): N 121.051 121.051 123.156 -2.105 RESID 226 (L): HA 4.896 4.896 4.619 0.277 RESID 226 (L): C 175.483 175.483 175.250 0.233 RESID 226 (L): CA 53.933 53.933 54.280 -0.347 RESID 226 (L): CB 45.396 45.396 41.136 4.260 RESID 226 (L): H 7.624 7.624 7.453 0.171 RESID 227 (V): N 127.451 127.451 126.488 0.963 RESID 227 (V): HA 4.372 4.372 4.069 0.303 RESID 227 (V): C 176.433 176.433 174.576 1.857 RESID 227 (V): CA 61.598 61.598 60.602 0.996 RESID 227 (V): CB 34.819 34.819 34.804 0.015 RESID 227 (V): H 8.509 8.509 8.852 -0.343 RESID 228 (W): N 129.260 129.260 125.443 3.817 RESID 228 (W): HA 4.707 4.707 5.132 -0.425 RESID 228 (W): C 177.117 177.117 176.503 0.614 RESID 228 (W): CA 58.314 58.314 56.487 1.827 RESID 228 (W): CB 31.472 31.472 31.662 -0.190 RESID 228 (W): H 8.964 8.964 8.448 0.516 RESID 229 (G): N 114.266 114.266 109.140 5.126 RESID 229 (G): C 173.195 173.195 172.997 0.198 RESID 229 (G): CA 43.825 43.825 43.602 0.223 RESID 229 (G): H 9.276 9.276 8.910 0.366 RESID 230 (A): N 126.413 126.413 120.926 5.487 RESID 230 (A): HA 4.461 4.461 4.516 -0.055 RESID 230 (A): C 176.697 176.697 176.851 -0.154 RESID 230 (A): CA 52.641 52.641 52.618 0.023 RESID 230 (A): CB 20.193 20.193 19.263 0.930 RESID 230 (A): H 8.529 8.529 8.318 0.211 RESID 231 (S): N 112.657 112.657 116.301 -3.644 RESID 231 (S): HA 5.635 5.635 5.679 -0.044 RESID 231 (S): C 173.615 173.615 174.036 -0.421 RESID 231 (S): CA 56.365 56.365 56.824 -0.459 RESID 231 (S): CB 67.268 67.268 65.842 1.426 RESID 231 (S): H 8.749 8.749 8.215 0.534 RESID 232 (K): N 117.242 117.242 121.881 -4.639 RESID 232 (K): HA 4.560 4.560 4.759 -0.199 RESID 232 (K): C 173.989 173.989 174.460 -0.471 RESID 232 (K): CA 55.400 55.400 54.738 0.662 RESID 232 (K): CB 36.194 36.194 35.515 0.679 RESID 232 (K): H 8.878 8.878 8.938 -0.060 RESID 233 (L): N 121.600 121.600 120.261 1.339 RESID 233 (L): HA 5.335 5.335 5.335 -0.000 RESID 233 (L): C 177.491 177.491 175.779 1.712 RESID 233 (L): CA 53.444 53.444 53.662 -0.218 RESID 233 (L): CB 42.834 42.834 43.236 -0.403 RESID 233 (L): H 8.563 8.563 8.598 -0.035 RESID 234 (V): N 124.838 124.838 123.928 0.910 RESID 234 (V): HA 4.645 4.645 4.555 0.090 RESID 234 (V): C 173.901 173.901 174.046 -0.145 RESID 234 (V): CA 59.264 59.264 59.036 0.228 RESID 234 (V): CB 35.101 35.101 33.609 1.492 RESID 234 (V): H 8.943 8.943 9.145 -0.202 RESID 235 (P): HA 4.643 4.643 4.353 0.290 RESID 235 (P): C 177.132 177.132 175.960 1.172 RESID 235 (P): CA 63.699 63.699 63.399 0.300 RESID 235 (P): CB 32.533 32.533 31.690 0.843 RESID 236 (V): N 118.154 118.154 122.492 -4.338 RESID 236 (V): HA 4.445 4.445 4.638 -0.193 RESID 236 (V): C 175.577 175.577 176.094 -0.517 RESID 236 (V): CA 61.591 61.591 62.023 -0.432 RESID 236 (V): CB 32.572 32.572 32.785 -0.213 RESID 236 (V): H 8.542 8.542 8.154 0.388 RESID 237 (G): N 110.140 110.140 107.163 2.977 RESID 237 (G): C 174.020 174.020 172.586 1.434 RESID 237 (G): CA 45.031 45.031 44.300 0.731 RESID 237 (G): H 7.768 7.768 7.547 0.221 RESID 238 (Y): HA 4.225 4.225 4.341 -0.116 RESID 238 (Y): C 176.091 176.091 177.034 -0.943 RESID 238 (Y): CA 59.020 59.020 58.617 0.403 RESID 238 (Y): CB 35.844 35.844 37.797 -1.953 RESID 239 (G): N 107.953 107.953 114.531 -6.578 RESID 239 (G): C 173.911 173.911 173.788 0.123 RESID 239 (G): CA 45.713 45.713 45.462 0.251 RESID 239 (G): H 8.384 8.384 8.662 -0.278 RESID 240 (I): N 120.226 120.226 125.293 -5.067 RESID 240 (I): HA 4.164 4.164 4.225 -0.061 RESID 240 (I): C 175.701 175.701 174.847 0.854 RESID 240 (I): CA 60.632 60.632 59.800 0.832 RESID 240 (I): CB 38.904 38.904 37.225 1.679 RESID 240 (I): H 7.760 7.760 7.718 0.042 RESID 241 (R): N 126.823 126.823 125.880 0.943 RESID 241 (R): HA 5.014 5.014 4.846 0.168 RESID 241 (R): C 174.300 174.300 175.119 -0.819 RESID 241 (R): CA 54.670 54.670 54.670 -0.000 RESID 241 (R): CB 32.922 32.922 34.139 -1.218 RESID 241 (R): H 8.808 8.808 8.572 0.236 RESID 242 (K): N 115.451 115.451 121.416 -5.965 RESID 242 (K): HA 4.826 4.826 4.791 0.035 RESID 242 (K): C 174.347 174.347 174.641 -0.294 RESID 242 (K): CA 53.377 53.377 54.608 -1.230 RESID 242 (K): CB 34.960 34.960 35.422 -0.462 RESID 242 (K): H 8.706 8.706 8.970 -0.264 RESID 243 (L): N 122.960 122.960 125.111 -2.151 RESID 243 (L): HA 4.739 4.739 4.893 -0.154 RESID 243 (L): C 174.347 174.347 174.896 -0.549 RESID 243 (L): CA 54.009 54.009 53.311 0.698 RESID 243 (L): CB 44.167 44.167 43.339 0.828 RESID 243 (L): H 8.622 8.622 8.840 -0.218 RESID 244 (Q): N 129.598 129.598 128.412 1.186 RESID 244 (Q): HA 5.954 5.954 5.049 0.905 RESID 244 (Q): C 174.985 174.985 174.208 0.777 RESID 244 (Q): CA 54.799 54.799 54.703 0.096 RESID 244 (Q): CB 32.411 32.411 30.640 1.771 RESID 244 (Q): H 9.210 9.210 9.192 0.018 RESID 245 (I): N 125.882 125.882 127.778 -1.896 RESID 245 (I): HA 5.099 5.099 4.536 0.563 RESID 245 (I): C 171.419 171.419 173.200 -1.781 RESID 245 (I): CA 59.125 59.125 58.856 0.269 RESID 245 (I): CB 42.751 42.751 41.931 0.820 RESID 245 (I): H 9.487 9.487 9.324 0.163 RESID 246 (Q): N 128.336 128.336 129.521 -1.185 RESID 246 (Q): HA 5.480 5.480 5.037 0.443 RESID 246 (Q): C 175.561 175.561 175.130 0.431 RESID 246 (Q): CA 54.438 54.438 54.691 -0.253 RESID 246 (Q): CB 31.554 31.554 31.040 0.514 RESID 246 (Q): H 8.379 8.379 8.380 -0.001 RESID 247 (C): N 116.801 116.801 124.467 -7.666 RESID 247 (C): HA 5.114 5.114 5.418 -0.304 RESID 247 (C): C 172.075 172.075 172.937 -0.862 RESID 247 (C): CA 56.345 56.345 55.692 0.653 RESID 247 (C): CB 32.050 32.050 30.710 1.340 RESID 247 (C): H 9.249 9.249 9.164 0.085 RESID 248 (V): N 120.600 120.600 125.720 -5.120 RESID 248 (V): HA 5.026 5.026 5.061 -0.035 RESID 248 (V): C 176.256 176.256 175.156 1.100 RESID 248 (V): CA 61.248 61.248 61.018 0.230 RESID 248 (V): CB 34.444 34.444 33.241 1.203 RESID 248 (V): H 8.394 8.394 9.009 -0.615 RESID 249 (V): N 119.250 119.250 123.659 -4.409 RESID 249 (V): HA 5.631 5.631 5.175 0.456 RESID 249 (V): C 175.657 175.657 174.840 0.817 RESID 249 (V): CA 57.398 57.398 58.234 -0.836 RESID 249 (V): CB 35.514 35.514 33.877 1.637 RESID 249 (V): H 8.944 8.944 9.039 -0.095 RESID 250 (E): HA 4.708 4.708 4.510 0.198 RESID 250 (E): C 176.890 176.890 176.796 0.094 RESID 250 (E): CA 55.195 55.195 54.950 0.245 RESID 250 (E): CB 29.683 29.683 29.625 0.058 RESID 251 (D): N 127.976 127.976 129.159 -1.183 RESID 251 (D): HA 4.309 4.309 4.540 -0.231 RESID 251 (D): C 176.900 176.900 177.196 -0.296 RESID 251 (D): CA 57.111 57.111 57.343 -0.232 RESID 251 (D): CB 40.816 40.816 40.752 0.064 RESID 251 (D): H 8.357 8.357 8.722 -0.365 RESID 252 (D): N 115.190 115.190 116.864 -1.674 RESID 252 (D): HA 4.405 4.405 4.645 -0.240 RESID 252 (D): C 176.293 176.293 176.277 0.016 RESID 252 (D): CA 55.525 55.525 55.494 0.031 RESID 252 (D): CB 40.375 40.375 41.163 -0.788 RESID 252 (D): H 9.054 9.054 8.342 0.712 RESID 253 (K): N 117.202 117.202 117.937 -0.735 RESID 253 (K): HA 4.423 4.423 4.490 -0.067 RESID 253 (K): C 176.510 176.510 176.693 -0.183 RESID 253 (K): CA 58.155 58.155 57.055 1.100 RESID 253 (K): CB 36.643 36.643 35.722 0.921 RESID 253 (K): H 7.920 7.920 7.816 0.104 RESID 254 (V): N 119.558 119.558 120.763 -1.205 RESID 254 (V): HA 4.205 4.205 4.268 -0.063 RESID 254 (V): C 173.398 173.398 175.173 -1.775 RESID 254 (V): CA 62.024 62.024 60.827 1.197 RESID 254 (V): CB 35.209 35.209 32.105 3.104 RESID 254 (V): H 7.850 7.850 8.412 -0.562 RESID 255 (G): N 111.966 111.966 112.929 -0.963 RESID 255 (G): C 174.736 174.736 175.493 -0.757 RESID 255 (G): CA 43.332 43.332 43.784 -0.452 RESID 255 (G): H 7.421 7.421 8.342 -0.921 RESID 256 (T): N 111.192 111.192 112.973 -1.781 RESID 256 (T): HA 3.714 3.714 3.976 -0.262 RESID 256 (T): C 174.767 174.767 175.809 -1.042 RESID 256 (T): CA 65.953 65.953 64.698 1.255 RESID 256 (T): CB 67.216 67.216 68.607 -1.391 RESID 256 (T): H 8.683 8.683 8.639 0.044 RESID 257 (D): N 121.124 121.124 122.625 -1.501 RESID 257 (D): HA 4.351 4.351 4.315 0.036 RESID 257 (D): C 178.425 178.425 178.462 -0.037 RESID 257 (D): CA 57.268 57.268 57.852 -0.584 RESID 257 (D): CB 39.437 39.437 40.338 -0.901 RESID 257 (D): H 8.517 8.517 8.577 -0.060 RESID 258 (L): N 123.141 123.141 117.325 5.816 RESID 258 (L): HA 4.270 4.270 4.154 0.116 RESID 258 (L): C 178.425 178.425 179.696 -1.271 RESID 258 (L): CA 57.470 57.470 57.689 -0.219 RESID 258 (L): CB 41.854 41.854 40.862 0.992 RESID 258 (L): H 7.607 7.607 7.636 -0.029 RESID 259 (L): N 117.391 117.391 117.084 0.307 RESID 259 (L): HA 3.896 3.896 4.233 -0.337 RESID 259 (L): C 178.456 178.456 178.862 -0.406 RESID 259 (L): CA 58.170 58.170 57.985 0.185 RESID 259 (L): CB 42.297 42.297 41.058 1.239 RESID 259 (L): H 7.468 7.468 7.480 -0.012 RESID 260 (E): N 116.897 116.897 121.065 -4.168 RESID 260 (E): HA 3.723 3.723 3.971 -0.248 RESID 260 (E): C 179.172 179.172 179.307 -0.135 RESID 260 (E): CA 61.116 61.116 60.067 1.049 RESID 260 (E): CB 29.643 29.643 29.334 0.309 RESID 260 (E): H 8.263 8.263 8.709 -0.446 RESID 261 (E): N 120.890 120.890 119.549 1.341 RESID 261 (E): HA 3.897 3.897 4.019 -0.122 RESID 261 (E): C 178.773 178.773 179.141 -0.368 RESID 261 (E): CA 59.584 59.584 59.302 0.282 RESID 261 (E): CB 29.851 29.851 29.702 0.149 RESID 261 (E): H 8.040 8.040 8.573 -0.533 RESID 262 (E): N 116.104 116.104 118.915 -2.811 RESID 262 (E): HA 4.046 4.046 3.827 0.219 RESID 262 (E): C 178.814 178.814 178.973 -0.159 RESID 262 (E): CA 58.733 58.733 58.688 0.045 RESID 262 (E): CB 29.689 29.689 29.384 0.305 RESID 262 (E): H 8.415 8.415 7.734 0.681 RESID 263 (I): N 118.064 118.064 118.336 -0.272 RESID 263 (I): HA 4.014 4.014 4.046 -0.032 RESID 263 (I): C 177.631 177.631 177.877 -0.246 RESID 263 (I): CA 65.569 65.569 64.466 1.103 RESID 263 (I): CB 39.009 39.009 37.905 1.104 RESID 263 (I): H 8.261 8.261 8.191 0.070 RESID 264 (T): N 108.088 108.088 110.940 -2.852 RESID 264 (T): HA 3.740 3.740 4.232 -0.492 RESID 264 (T): C 176.044 176.044 175.701 0.343 RESID 264 (T): CA 65.209 65.209 64.673 0.536 RESID 264 (T): CB 69.049 69.049 68.705 0.344 RESID 264 (T): H 8.099 8.099 7.777 0.322 RESID 265 (K): N 119.548 119.548 120.686 -1.138 RESID 265 (K): HA 4.169 4.169 4.181 -0.012 RESID 265 (K): C 178.830 178.830 178.295 0.535 RESID 265 (K): CA 58.679 58.679 58.623 0.056 RESID 265 (K): CB 32.065 32.065 32.540 -0.475 RESID 265 (K): H 7.062 7.062 7.286 -0.224 RESID 266 (F): N 121.515 121.515 118.950 2.565 RESID 266 (F): HA 5.099 5.099 4.520 0.579 RESID 266 (F): C 177.631 177.631 177.279 0.352 RESID 266 (F): CA 57.655 57.655 57.208 0.447 RESID 266 (F): CB 35.356 35.356 37.631 -2.275 RESID 266 (F): H 7.418 7.418 7.683 -0.265 RESID 267 (E): N 122.420 122.420 120.166 2.254 RESID 267 (E): HA 4.509 4.509 4.214 0.295 RESID 267 (E): C 177.662 177.662 178.405 -0.743 RESID 267 (E): CA 58.743 58.743 58.941 -0.197 RESID 267 (E): CB 30.502 30.502 28.462 2.040 RESID 267 (E): H 8.042 8.042 7.989 0.053 RESID 268 (E): N 119.800 119.800 117.428 2.372 RESID 268 (E): HA 4.005 4.005 4.078 -0.073 RESID 268 (E): C 176.713 176.713 177.940 -1.227 RESID 268 (E): CA 58.770 58.770 58.510 0.260 RESID 268 (E): CB 28.755 28.755 29.190 -0.435 RESID 268 (E): H 9.408 9.408 7.799 1.609 RESID 269 (H): N 113.028 113.028 114.977 -1.949 RESID 269 (H): HA 5.117 5.117 4.964 0.153 RESID 269 (H): C 173.958 173.958 174.898 -0.940 RESID 269 (H): CA 57.551 57.551 56.715 0.836 RESID 269 (H): CB 35.223 35.223 32.557 2.666 RESID 269 (H): H 7.479 7.479 8.204 -0.725 RESID 270 (V): N 116.766 116.766 119.549 -2.783 RESID 270 (V): HA 3.596 3.596 4.220 -0.624 RESID 270 (V): C 173.273 173.273 175.921 -2.648 RESID 270 (V): CA 62.967 62.967 61.466 1.501 RESID 270 (V): CB 33.871 33.871 32.237 1.633 RESID 270 (V): H 8.107 8.107 7.792 0.315 RESID 271 (Q): N 126.360 126.360 127.879 -1.519 RESID 271 (Q): HA 2.784 2.784 2.137 0.647 RESID 271 (Q): C 175.779 175.779 175.249 0.530 RESID 271 (Q): CA 56.392 56.392 57.411 -1.019 RESID 271 (Q): CB 28.853 28.853 29.029 -0.176 RESID 271 (Q): H 8.516 8.516 8.872 -0.356 RESID 272 (S): N 109.030 109.030 110.482 -1.452 RESID 272 (S): HA 4.405 4.405 5.010 -0.605 RESID 272 (S): C 171.294 171.294 172.483 -1.189 RESID 272 (S): CA 57.837 57.837 57.385 0.452 RESID 272 (S): CB 65.344 65.344 67.549 -2.205 RESID 272 (S): H 7.348 7.348 7.322 0.026 RESID 273 (V): N 119.322 119.322 122.996 -3.674 RESID 273 (V): HA 5.023 5.023 4.528 0.495 RESID 273 (V): C 172.977 172.977 175.000 -2.023 RESID 273 (V): CA 60.101 60.101 61.468 -1.367 RESID 273 (V): CB 35.269 35.269 32.646 2.623 RESID 273 (V): H 8.598 8.598 8.705 -0.107 RESID 274 (D): N 124.380 124.380 128.577 -4.197 RESID 274 (D): HA 5.090 5.090 4.901 0.189 RESID 274 (D): C 174.814 174.814 175.014 -0.200 RESID 274 (D): CA 52.566 52.566 52.817 -0.251 RESID 274 (D): CB 45.145 45.145 43.949 1.196 RESID 274 (D): H 8.906 8.906 8.596 0.310 RESID 275 (I): N 122.948 122.948 122.368 0.580 RESID 275 (I): HA 4.218 4.218 4.220 -0.002 RESID 275 (I): C 175.328 175.328 176.232 -0.904 RESID 275 (I): CA 60.650 60.650 59.514 1.136 RESID 275 (I): CB 36.145 36.145 36.894 -0.749 RESID 275 (I): H 8.912 8.912 8.600 0.312 RESID 276 (A): N 133.690 133.690 132.381 1.309 RESID 276 (A): HA 4.323 4.323 4.322 0.001 RESID 276 (A): C 177.974 177.974 176.935 1.039 RESID 276 (A): CA 53.568 53.568 53.075 0.493 RESID 276 (A): CB 19.325 19.325 20.011 -0.686 RESID 276 (A): H 9.008 9.008 8.953 0.055 RESID 277 (A): N 118.383 118.383 117.943 0.440 RESID 277 (A): HA 4.505 4.505 4.569 -0.064 RESID 277 (A): C 174.892 174.892 174.321 0.571 RESID 277 (A): CA 52.726 52.726 51.877 0.850 RESID 277 (A): CB 21.783 21.783 20.859 0.924 RESID 277 (A): H 7.991 7.991 7.550 0.441 RESID 278 (F): N 122.104 122.104 120.647 1.457 RESID 278 (F): HA 5.132 5.132 5.010 0.122 RESID 278 (F): C 173.966 173.966 174.025 -0.059 RESID 278 (F): CA 57.350 57.350 57.061 0.289 RESID 278 (F): CB 41.331 41.331 42.277 -0.946 RESID 278 (F): H 8.426 8.426 8.571 -0.145 RESID 279 (N): N 123.277 123.277 125.285 -2.008 RESID 279 (N): HA 5.017 5.017 5.128 -0.111 RESID 279 (N): C 173.335 173.335 173.164 0.171 RESID 279 (N): CA 52.589 52.589 52.257 0.332 RESID 279 (N): CB 42.676 42.676 42.800 -0.124 RESID 279 (N): H 8.729 8.729 8.603 0.126 RESID 280 (K): N 123.692 123.692 121.381 2.311 RESID 280 (K): HA 4.551 4.551 4.502 0.049 RESID 280 (K): C 176.417 176.417 175.334 1.083 RESID 280 (K): CA 56.797 56.797 55.717 1.081 RESID 280 (K): CB 32.487 32.487 33.893 -1.406 RESID 280 (K): H 8.636 8.636 8.352 0.284 N HA C CA CB H RESID 151 (G): -1.367 ----- 0.771 -0.173 ----- -0.141 RESID 152 (S): -2.757 -0.059 -0.447 -0.104 2.232 -0.020 RESID 153 (E): 0.941 0.352 1.165 -1.707 1.108 0.097 RESID 154 (D): 2.476 -0.373 1.107 1.690 -1.910 0.477 RESID 155 (D): 3.767 -0.303 -0.135 -0.270 -2.104 -0.416 RESID 156 (D): 1.523 -0.148 1.117 0.229 -2.225 -0.124 RESID 157 (I): -1.492 -0.154 0.306 1.442 0.492 -0.692 RESID 158 (D): -2.319 -0.129 0.737 -0.268 0.113 -0.217 RESID 159 (L): -2.145 -0.190 1.734 1.257 -0.189 -0.470 RESID 160 (F): -0.416 -0.115 0.876 0.622 -0.369 0.323 RESID 161 (G): -0.872 ----- -0.728 0.394 ----- -0.695 RESID 162 (S): 0.721 -0.033 0.486 -0.791 0.431 0.272 RESID 163 (D): 0.073 -0.175 0.544 0.681 -1.835 0.894 RESID 164 (N): -4.885 0.045 -1.094 -0.081 -0.302 -0.473 RESID 165 (E): 5.135 0.395 0.895 -1.471 1.267 -0.199 RESID 166 (E): 2.731 0.188 1.646 -0.068 0.165 0.190 RESID 167 (E): -2.940 -0.414 1.655 1.364 0.496 -0.115 RESID 168 (D): -2.034 -0.158 0.570 1.738 -2.342 0.385 RESID 169 (K): 1.147 0.182 -0.010 -1.221 0.007 -0.176 RESID 170 (E): 2.240 -0.040 -0.464 -0.120 0.290 -0.208 RESID 171 (A): 1.121 0.105 0.455 -0.699 0.420 0.204 RESID 172 (A): 0.929 0.253 0.025 -0.458 0.257 -0.015 RESID 173 (Q): 0.076 0.153 -0.640 -0.629 -0.323 0.516 RESID 174 (L): 1.220 0.226 -0.152 -0.209 0.361 -0.331 RESID 175 (R): 1.562 0.080 -0.465 0.439 0.931 -0.483 RESID 176 (E): -0.470 -0.005 0.079 -0.506 0.418 0.276 RESID 177 (E): 0.776 0.111 -0.565 -0.045 0.361 0.154 RESID 178 (R): 0.841 0.252 0.007 0.694 0.085 0.423 RESID 179 (L): 0.276 -0.056 0.107 -0.130 1.093 0.438 RESID 180 (R): 1.618 0.265 -0.660 -1.850 0.351 -0.247 RESID 181 (Q): 0.805 0.137 -1.283 -0.989 1.379 0.297 RESID 182 (Y): 0.079 0.208 -1.153 -0.447 0.741 0.191 RESID 183 (A): 1.883 0.045 -0.524 -1.020 0.553 -0.441 RESID 184 (E): 1.304 -0.024 -1.416 -0.614 0.424 0.087 RESID 185 (K): 3.958 -0.118 -0.227 1.754 -0.212 0.034 RESID 186 (K): 3.265 -0.383 1.082 2.762 -2.079 0.313 RESID 187 (A): 4.377 0.248 0.909 -1.312 1.233 -0.726 RESID 188 (K): 2.159 -0.091 0.344 0.979 2.114 -0.023 RESID 189 (K): -1.081 0.037 -0.344 -0.051 0.455 0.505 RESID 190 (P): ----- 0.004 0.903 -0.203 -0.005 ----- RESID 191 (A): -1.842 -0.141 1.581 0.549 -1.010 0.396 RESID 192 (L): -0.176 0.007 1.101 -0.142 1.149 -0.043 RESID 193 (V): -1.247 -0.126 -0.423 1.230 -0.187 0.339 RESID 194 (A): -0.087 0.031 1.365 0.015 -0.460 -0.017 RESID 195 (K): 2.933 0.157 0.644 0.470 0.613 0.431 RESID 196 (S): -1.639 0.234 -0.734 0.636 -0.359 0.167 RESID 197 (S): -1.916 -0.297 1.139 -0.385 0.276 0.315 RESID 198 (I): 0.212 0.398 -1.260 0.619 1.032 -0.018 RESID 199 (L): 0.391 0.027 -0.424 -0.674 3.327 -0.269 RESID 200 (L): 1.035 0.054 -0.775 0.445 -0.162 0.449 RESID 201 (D): 0.896 0.012 -0.326 -0.119 1.155 -0.321 RESID 202 (V): 2.115 0.393 -0.222 -1.082 0.520 0.681 RESID 203 (K): -0.709 -0.026 -0.062 1.282 -2.636 0.700 RESID 204 (P): ----- 0.756 -0.024 -1.147 1.224 ----- RESID 205 (W): -3.041 -0.262 -0.049 1.267 0.478 -1.890 RESID 206 (D): -2.388 -0.271 -0.713 1.501 -1.172 0.255 RESID 207 (D): -4.660 -0.032 -0.960 -1.676 -0.918 0.147 RESID 208 (E): 2.319 0.285 0.715 -1.558 0.370 0.480 RESID 209 (T): 3.612 -0.032 0.788 1.604 0.673 0.228 RESID 210 (D): 1.218 -0.024 -1.017 0.274 -1.156 0.782 RESID 211 (M): 1.417 0.483 2.824 -2.464 -2.472 0.099 RESID 212 (A): 5.641 0.139 1.729 0.127 -0.473 -0.051 RESID 213 (Q): 2.820 -0.095 0.016 0.261 0.480 -0.630 RESID 214 (L): -1.111 -0.621 -0.796 1.527 0.931 0.585 RESID 215 (E): -0.569 -0.570 -1.949 0.708 -1.360 0.284 RESID 216 (A): -1.739 -0.067 1.315 -0.290 -0.468 -0.442 RESID 217 (C): -0.534 -0.318 0.142 1.440 -1.413 -0.152 RESID 218 (V): 1.853 -0.722 -2.329 1.789 0.075 0.113 RESID 219 (R): -4.399 -0.410 -0.470 0.607 -0.337 -0.338 RESID 220 (S): 2.064 -0.070 0.058 1.602 -0.467 -0.148 RESID 221 (I): 0.251 -0.162 0.454 1.382 0.597 0.193 RESID 222 (Q): 2.098 0.287 0.092 -1.043 0.930 -0.091 RESID 223 (L): -1.990 -0.131 0.327 -0.841 -0.120 -0.025 RESID 224 (D): -1.328 -0.229 -0.063 -0.046 -0.782 -0.225 RESID 225 (G): 0.654 ----- -1.395 0.630 ----- 0.014 RESID 226 (L): -2.105 0.277 0.233 -0.347 4.260 0.171 RESID 227 (V): 0.963 0.303 1.857 0.996 0.015 -0.343 RESID 228 (W): 3.817 -0.425 0.614 1.827 -0.190 0.516 RESID 229 (G): 5.126 ----- 0.198 0.223 ----- 0.366 RESID 230 (A): 5.487 -0.055 -0.154 0.023 0.930 0.211 RESID 231 (S): -3.644 -0.044 -0.421 -0.459 1.426 0.534 RESID 232 (K): -4.639 -0.199 -0.471 0.662 0.679 -0.060 RESID 233 (L): 1.339 -0.000 1.712 -0.218 -0.403 -0.035 RESID 234 (V): 0.910 0.090 -0.145 0.228 1.492 -0.202 RESID 235 (P): ----- 0.290 1.172 0.300 0.843 ----- RESID 236 (V): -4.338 -0.193 -0.517 -0.432 -0.213 0.388 RESID 237 (G): 2.977 ----- 1.434 0.731 ----- 0.221 RESID 238 (Y): ----- -0.116 -0.943 0.403 -1.953 ----- RESID 239 (G): -6.578 ----- 0.123 0.251 ----- -0.278 RESID 240 (I): -5.067 -0.061 0.854 0.832 1.679 0.042 RESID 241 (R): 0.943 0.168 -0.819 -0.000 -1.218 0.236 RESID 242 (K): -5.965 0.035 -0.294 -1.230 -0.462 -0.264 RESID 243 (L): -2.151 -0.154 -0.549 0.698 0.828 -0.218 RESID 244 (Q): 1.186 0.905 0.777 0.096 1.771 0.018 RESID 245 (I): -1.896 0.563 -1.781 0.269 0.820 0.163 RESID 246 (Q): -1.185 0.443 0.431 -0.253 0.514 -0.001 RESID 247 (C): -7.666 -0.304 -0.862 0.653 1.340 0.085 RESID 248 (V): -5.120 -0.035 1.100 0.230 1.203 -0.615 RESID 249 (V): -4.409 0.456 0.817 -0.836 1.637 -0.095 RESID 250 (E): ----- 0.198 0.094 0.245 0.058 ----- RESID 251 (D): -1.183 -0.231 -0.296 -0.232 0.064 -0.365 RESID 252 (D): -1.674 -0.240 0.016 0.031 -0.788 0.712 RESID 253 (K): -0.735 -0.067 -0.183 1.100 0.921 0.104 RESID 254 (V): -1.205 -0.063 -1.775 1.197 3.104 -0.562 RESID 255 (G): -0.963 ----- -0.757 -0.452 ----- -0.921 RESID 256 (T): -1.781 -0.262 -1.042 1.255 -1.391 0.044 RESID 257 (D): -1.501 0.036 -0.037 -0.584 -0.901 -0.060 RESID 258 (L): 5.816 0.116 -1.271 -0.219 0.992 -0.029 RESID 259 (L): 0.307 -0.337 -0.406 0.185 1.239 -0.012 RESID 260 (E): -4.168 -0.248 -0.135 1.049 0.309 -0.446 RESID 261 (E): 1.341 -0.122 -0.368 0.282 0.149 -0.533 RESID 262 (E): -2.811 0.219 -0.159 0.045 0.305 0.681 RESID 263 (I): -0.272 -0.032 -0.246 1.103 1.104 0.070 RESID 264 (T): -2.852 -0.492 0.343 0.536 0.344 0.322 RESID 265 (K): -1.138 -0.012 0.535 0.056 -0.475 -0.224 RESID 266 (F): 2.565 0.579 0.352 0.447 -2.275 -0.265 RESID 267 (E): 2.254 0.295 -0.743 -0.197 2.040 0.053 RESID 268 (E): 2.372 -0.073 -1.227 0.260 -0.435 1.609 RESID 269 (H): -1.949 0.153 -0.940 0.836 2.666 -0.725 RESID 270 (V): -2.783 -0.624 -2.648 1.501 1.633 0.315 RESID 271 (Q): -1.519 0.647 0.530 -1.019 -0.176 -0.356 RESID 272 (S): -1.452 -0.605 -1.189 0.452 -2.205 0.026 RESID 273 (V): -3.674 0.495 -2.023 -1.367 2.623 -0.107 RESID 274 (D): -4.197 0.189 -0.200 -0.251 1.196 0.310 RESID 275 (I): 0.580 -0.002 -0.904 1.136 -0.749 0.312 RESID 276 (A): 1.309 0.001 1.039 0.493 -0.686 0.055 RESID 277 (A): 0.440 -0.064 0.571 0.850 0.924 0.441 RESID 278 (F): 1.457 0.122 -0.059 0.289 -0.946 -0.145 RESID 279 (N): -2.008 -0.111 0.171 0.332 -0.124 0.126 RESID 280 (K): 2.311 0.049 1.083 1.081 -1.406 0.284 DATA CS_STAT_INFO N RMS: 2.657 ppm Count: 125 Average Difference: 0.182 +/- 2.661 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 138 Average Difference: -0.004 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.940 ppm Count: 131 Average Difference: -0.009 +/- 0.943 ppm DATA CS_STAT_INFO CA RMS: 0.920 ppm Count: 131 Average Difference: -0.191 +/- 0.904 ppm DATA CS_STAT_INFO CB RMS: 1.237 ppm Count: 124 Average Difference: -0.195 +/- 1.227 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 125 Average Difference: -0.027 +/- 0.420 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.487 4.487 4.580 -0.093 RESID 150 (P): C 177.579 177.579 176.286 1.293 RESID 150 (P): CA 63.584 63.584 62.831 0.753 RESID 150 (P): CB 32.169 32.169 32.414 -0.245 RESID 151 (G): N 111.196 111.196 108.688 2.508 RESID 151 (G): C 174.909 174.909 173.330 1.579 RESID 151 (G): CA 45.352 45.352 44.883 0.469 RESID 151 (G): H 8.773 8.773 8.148 0.625 RESID 152 (S): N 115.921 115.921 116.059 -0.138 RESID 152 (S): HA 4.517 4.517 4.667 -0.150 RESID 152 (S): C 174.334 174.334 173.730 0.604 RESID 152 (S): CA 58.311 58.311 58.020 0.291 RESID 152 (S): CB 64.010 64.010 64.521 -0.511 RESID 152 (S): H 8.244 8.244 8.347 -0.103 RESID 153 (E): N 122.697 122.697 125.850 -3.153 RESID 153 (E): HA 4.322 4.322 4.492 -0.170 RESID 153 (E): C 176.551 176.551 176.266 0.285 RESID 153 (E): CA 57.108 57.108 56.165 0.943 RESID 153 (E): CB 29.866 29.866 30.865 -0.999 RESID 153 (E): H 8.722 8.722 8.762 -0.040 RESID 154 (D): N 120.310 120.310 123.479 -3.169 RESID 154 (D): HA 4.592 4.592 4.303 0.288 RESID 154 (D): C 176.081 176.081 175.901 0.180 RESID 154 (D): CA 54.642 54.642 56.099 -1.457 RESID 154 (D): CB 41.253 41.253 40.308 0.945 RESID 154 (D): H 8.261 8.261 9.031 -0.770 RESID 155 (D): N 120.450 120.450 117.471 2.979 RESID 155 (D): HA 4.593 4.593 4.398 0.195 RESID 155 (D): C 176.088 176.088 176.260 -0.172 RESID 155 (D): CA 54.520 54.520 54.757 -0.237 RESID 155 (D): CB 41.095 41.095 40.952 0.143 RESID 155 (D): H 8.160 8.160 8.098 0.062 RESID 156 (D): N 120.662 120.662 119.613 1.049 RESID 156 (D): HA 4.596 4.596 4.719 -0.123 RESID 156 (D): C 176.305 176.305 175.569 0.736 RESID 156 (D): CA 54.566 54.566 53.593 0.973 RESID 156 (D): CB 41.200 41.200 42.093 -0.893 RESID 156 (D): H 8.282 8.282 7.971 0.311 RESID 157 (I): N 120.543 120.543 123.259 -2.716 RESID 157 (I): HA 4.097 4.097 4.295 -0.198 RESID 157 (I): C 175.969 175.969 175.485 0.484 RESID 157 (I): CA 61.583 61.583 60.877 0.706 RESID 157 (I): CB 39.023 39.023 38.751 0.272 RESID 157 (I): H 7.922 7.922 8.358 -0.436 RESID 158 (D): N 123.990 123.990 128.061 -4.071 RESID 158 (D): HA 4.595 4.595 4.696 -0.101 RESID 158 (D): C 176.416 176.416 176.629 -0.213 RESID 158 (D): CA 54.353 54.353 53.323 1.030 RESID 158 (D): CB 41.060 41.060 42.792 -1.732 RESID 158 (D): H 8.370 8.370 8.464 -0.094 RESID 159 (L): N 123.071 123.071 120.869 2.202 RESID 159 (L): HA 4.192 4.192 4.120 0.072 RESID 159 (L): C 177.491 177.491 176.802 0.689 RESID 159 (L): CA 55.597 55.597 55.564 0.033 RESID 159 (L): CB 41.930 41.930 41.988 -0.058 RESID 159 (L): H 8.100 8.100 8.446 -0.346 RESID 160 (F): N 119.602 119.602 118.115 1.487 RESID 160 (F): HA 4.624 4.624 4.554 0.070 RESID 160 (F): C 176.573 176.573 174.737 1.836 RESID 160 (F): CA 58.000 58.000 57.537 0.463 RESID 160 (F): CB 39.456 39.456 40.995 -1.539 RESID 160 (F): H 8.203 8.203 8.391 -0.188 RESID 161 (G): N 110.253 110.253 109.469 0.784 RESID 161 (G): C 174.200 174.200 173.914 0.286 RESID 161 (G): CA 45.527 45.527 44.751 0.776 RESID 161 (G): H 8.252 8.252 8.120 0.132 RESID 162 (S): N 115.670 115.670 118.527 -2.857 RESID 162 (S): HA 4.517 4.517 4.587 -0.070 RESID 162 (S): C 174.334 174.334 174.522 -0.188 RESID 162 (S): CA 58.337 58.337 59.178 -0.841 RESID 162 (S): CB 64.000 64.000 64.809 -0.809 RESID 162 (S): H 8.264 8.264 9.220 -0.956 RESID 163 (D): N 122.200 122.200 119.986 2.214 RESID 163 (D): HA 4.647 4.647 4.742 -0.095 RESID 163 (D): C 176.013 176.013 174.321 1.692 RESID 163 (D): CA 54.519 54.519 54.533 -0.014 RESID 163 (D): CB 41.059 41.059 41.302 -0.243 RESID 163 (D): H 8.506 8.506 8.607 -0.101 RESID 164 (N): N 118.818 118.818 119.220 -0.402 RESID 164 (N): HA 4.716 4.716 4.416 0.300 RESID 164 (N): C 175.342 175.342 175.138 0.204 RESID 164 (N): CA 53.462 53.462 53.961 -0.499 RESID 164 (N): CB 39.187 39.187 38.184 1.003 RESID 164 (N): H 8.341 8.341 8.455 -0.114 RESID 165 (E): N 121.575 121.575 120.335 1.240 RESID 165 (E): HA 4.270 4.270 4.210 0.060 RESID 165 (E): C 176.842 176.842 177.432 -0.590 RESID 165 (E): CA 57.136 57.136 58.006 -0.870 RESID 165 (E): CB 30.211 30.211 29.813 0.398 RESID 165 (E): H 8.458 8.458 8.594 -0.136 RESID 166 (E): N 121.335 121.335 118.457 2.878 RESID 166 (E): HA 4.256 4.256 4.362 -0.106 RESID 166 (E): C 176.842 176.842 175.568 1.274 RESID 166 (E): CA 57.100 57.100 56.348 0.752 RESID 166 (E): CB 30.236 30.236 29.736 0.500 RESID 166 (E): H 8.410 8.410 8.290 0.120 RESID 167 (E): N 122.117 122.117 117.984 4.133 RESID 167 (E): HA 4.227 4.227 4.556 -0.329 RESID 167 (E): C 176.573 176.573 174.453 2.120 RESID 167 (E): CA 57.020 57.020 55.953 1.067 RESID 167 (E): CB 30.528 30.528 32.314 -1.786 RESID 167 (E): H 8.354 8.354 7.510 0.844 RESID 168 (D): N 122.036 122.036 120.495 1.541 RESID 168 (D): HA 4.628 4.628 4.701 -0.073 RESID 168 (D): C 176.800 176.800 177.220 -0.420 RESID 168 (D): CA 54.520 54.520 55.762 -1.242 RESID 168 (D): CB 41.418 41.418 42.779 -1.361 RESID 168 (D): H 8.383 8.383 8.508 -0.125 RESID 169 (K): N 123.209 123.209 120.451 2.758 RESID 169 (K): HA 4.146 4.146 4.084 0.062 RESID 169 (K): C 178.320 178.320 178.845 -0.525 RESID 169 (K): CA 58.378 58.378 59.419 -1.041 RESID 169 (K): CB 32.556 32.556 32.396 0.160 RESID 169 (K): H 8.409 8.409 7.851 0.558 RESID 170 (E): N 120.540 120.540 120.088 0.452 RESID 170 (E): HA 4.152 4.152 4.166 -0.014 RESID 170 (E): C 178.163 178.163 178.736 -0.573 RESID 170 (E): CA 58.318 58.318 58.628 -0.310 RESID 170 (E): CB 29.525 29.525 29.147 0.378 RESID 170 (E): H 8.351 8.351 8.928 -0.577 RESID 171 (A): N 123.622 123.622 122.735 0.887 RESID 171 (A): HA 4.165 4.165 3.916 0.249 RESID 171 (A): C 180.021 180.021 179.277 0.744 RESID 171 (A): CA 54.356 54.356 55.455 -1.099 RESID 171 (A): CB 18.497 18.497 18.271 0.226 RESID 171 (A): H 8.124 8.124 7.898 0.226 RESID 172 (A): N 121.918 121.918 119.919 1.999 RESID 172 (A): HA 4.105 4.105 4.014 0.091 RESID 172 (A): C 179.820 179.820 179.698 0.122 RESID 172 (A): CA 54.824 54.824 55.017 -0.193 RESID 172 (A): CB 18.568 18.568 18.460 0.108 RESID 172 (A): H 8.252 8.252 8.309 -0.057 RESID 173 (Q): N 118.383 118.383 118.436 -0.053 RESID 173 (Q): HA 4.152 4.152 4.065 0.087 RESID 173 (Q): C 178.230 178.230 178.196 0.034 RESID 173 (Q): CA 58.251 58.251 58.543 -0.292 RESID 173 (Q): CB 28.396 28.396 28.380 0.016 RESID 173 (Q): H 8.105 8.105 7.583 0.522 RESID 174 (L): N 121.050 121.050 121.094 -0.044 RESID 174 (L): HA 4.204 4.204 3.964 0.240 RESID 174 (L): C 179.014 179.014 179.414 -0.400 RESID 174 (L): CA 57.313 57.313 57.750 -0.437 RESID 174 (L): CB 41.732 41.732 41.333 0.399 RESID 174 (L): H 7.919 7.919 8.685 -0.766 RESID 175 (R): N 120.404 120.404 118.743 1.661 RESID 175 (R): HA 4.051 4.051 3.953 0.098 RESID 175 (R): C 178.163 178.163 178.560 -0.397 RESID 175 (R): CA 59.182 59.182 58.799 0.383 RESID 175 (R): CB 30.196 30.196 29.216 0.980 RESID 175 (R): H 8.017 8.017 7.865 0.152 RESID 176 (E): N 119.151 119.151 119.885 -0.734 RESID 176 (E): HA 4.065 4.065 4.041 0.024 RESID 176 (E): C 178.828 178.828 179.001 -0.173 RESID 176 (E): CA 58.803 58.803 59.548 -0.745 RESID 176 (E): CB 29.940 29.940 29.527 0.413 RESID 176 (E): H 8.144 8.144 7.805 0.339 RESID 177 (E): N 120.445 120.445 119.425 1.020 RESID 177 (E): HA 4.139 4.139 4.009 0.130 RESID 177 (E): C 178.566 178.566 179.535 -0.969 RESID 177 (E): CA 58.903 58.903 59.457 -0.554 RESID 177 (E): CB 29.559 29.559 29.230 0.329 RESID 177 (E): H 8.156 8.156 8.536 -0.380 RESID 178 (R): N 120.130 120.130 118.615 1.515 RESID 178 (R): HA 4.126 4.126 4.209 -0.083 RESID 178 (R): C 178.656 178.656 179.079 -0.423 RESID 178 (R): CA 58.903 58.903 57.895 1.008 RESID 178 (R): CB 29.559 29.559 30.002 -0.443 RESID 178 (R): H 8.158 8.158 8.296 -0.138 RESID 179 (L): N 120.150 120.150 120.208 -0.058 RESID 179 (L): HA 4.193 4.193 4.138 0.055 RESID 179 (L): C 179.350 179.350 179.489 -0.139 RESID 179 (L): CA 57.361 57.361 57.763 -0.402 RESID 179 (L): CB 41.831 41.831 41.379 0.452 RESID 179 (L): H 8.077 8.077 8.471 -0.394 RESID 180 (R): N 120.794 120.794 119.602 1.192 RESID 180 (R): HA 4.164 4.164 4.106 0.058 RESID 180 (R): C 178.202 178.202 178.729 -0.527 RESID 180 (R): CA 58.243 58.243 59.905 -1.662 RESID 180 (R): CB 30.176 30.176 30.120 0.056 RESID 180 (R): H 8.013 8.013 8.463 -0.450 RESID 181 (Q): N 119.140 119.140 119.883 -0.743 RESID 181 (Q): HA 4.149 4.149 4.274 -0.125 RESID 181 (Q): C 177.603 177.603 178.635 -1.032 RESID 181 (Q): CA 57.776 57.776 58.805 -1.029 RESID 181 (Q): CB 29.926 29.926 28.850 1.076 RESID 181 (Q): H 8.143 8.143 8.231 -0.088 RESID 182 (Y): N 120.122 120.122 121.082 -0.960 RESID 182 (Y): HA 4.432 4.432 4.040 0.392 RESID 182 (Y): C 176.839 176.839 176.882 -0.043 RESID 182 (Y): CA 59.567 59.567 61.310 -1.743 RESID 182 (Y): CB 38.411 38.411 38.339 0.072 RESID 182 (Y): H 8.099 8.099 8.565 -0.466 RESID 183 (A): N 123.102 123.102 120.930 2.172 RESID 183 (A): HA 4.145 4.145 3.854 0.291 RESID 183 (A): C 179.059 179.059 178.900 0.159 RESID 183 (A): CA 53.922 53.922 54.870 -0.948 RESID 183 (A): CB 18.804 18.804 18.453 0.352 RESID 183 (A): H 8.037 8.037 7.776 0.261 RESID 184 (E): N 119.151 119.151 116.024 3.127 RESID 184 (E): HA 4.136 4.136 4.071 0.065 RESID 184 (E): C 177.626 177.626 178.228 -0.602 RESID 184 (E): CA 57.818 57.818 58.406 -0.588 RESID 184 (E): CB 30.045 30.045 29.641 0.404 RESID 184 (E): H 8.142 8.142 8.044 0.098 RESID 185 (K): N 120.890 120.890 118.337 2.553 RESID 185 (K): HA 4.171 4.171 4.138 0.033 RESID 185 (K): C 177.470 177.470 177.395 0.075 RESID 185 (K): CA 58.602 58.602 57.114 1.488 RESID 185 (K): CB 32.826 32.826 32.737 0.089 RESID 185 (K): H 8.017 8.017 7.570 0.447 RESID 186 (K): N 120.890 120.890 120.326 0.564 RESID 186 (K): HA 4.191 4.191 4.040 0.151 RESID 186 (K): C 176.653 176.653 175.604 1.049 RESID 186 (K): CA 57.625 57.625 56.140 1.485 RESID 186 (K): CB 32.767 32.767 32.645 0.122 RESID 186 (K): H 8.018 8.018 7.414 0.604 RESID 187 (A): N 123.740 123.740 127.568 -3.828 RESID 187 (A): HA 4.257 4.257 4.348 -0.091 RESID 187 (A): C 177.670 177.670 176.769 0.901 RESID 187 (A): CA 52.582 52.582 51.350 1.232 RESID 187 (A): CB 19.211 19.211 19.275 -0.064 RESID 187 (A): H 7.979 7.979 8.395 -0.416 RESID 188 (K): N 120.535 120.535 123.697 -3.162 RESID 188 (K): HA 4.283 4.283 4.206 0.077 RESID 188 (K): C 176.390 176.390 176.379 0.011 RESID 188 (K): CA 56.275 56.275 56.517 -0.241 RESID 188 (K): CB 33.110 33.110 32.709 0.402 RESID 188 (K): H 8.086 8.086 8.474 -0.388 RESID 189 (K): N 124.424 124.424 127.818 -3.394 RESID 189 (K): HA 4.582 4.582 4.680 -0.098 RESID 189 (K): C 174.468 174.468 174.288 0.180 RESID 189 (K): CA 54.310 54.310 53.055 1.255 RESID 189 (K): CB 32.637 32.637 33.816 -1.179 RESID 189 (K): H 8.273 8.273 8.422 -0.149 RESID 190 (P): HA 4.391 4.391 4.538 -0.147 RESID 190 (P): C 176.462 176.462 175.523 0.939 RESID 190 (P): CA 63.020 63.020 62.844 0.176 RESID 190 (P): CB 32.070 32.070 30.796 1.274 RESID 191 (A): N 124.610 124.610 126.037 -1.427 RESID 191 (A): HA 4.287 4.287 4.294 -0.007 RESID 191 (A): C 177.538 177.538 175.811 1.727 RESID 191 (A): CA 52.358 52.358 52.567 -0.209 RESID 191 (A): CB 19.169 19.169 20.050 -0.881 RESID 191 (A): H 8.379 8.379 8.163 0.216 RESID 192 (L): N 122.190 122.190 121.321 0.869 RESID 192 (L): HA 4.370 4.370 4.641 -0.271 RESID 192 (L): C 176.946 176.946 175.456 1.490 RESID 192 (L): CA 54.925 54.925 53.813 1.112 RESID 192 (L): CB 42.356 42.356 44.592 -2.236 RESID 192 (L): H 8.213 8.213 7.865 0.348 RESID 193 (V): N 122.217 122.217 121.804 0.413 RESID 193 (V): HA 4.118 4.118 4.048 0.070 RESID 193 (V): C 175.141 175.141 176.490 -1.349 RESID 193 (V): CA 61.616 61.616 61.322 0.294 RESID 193 (V): CB 33.329 33.329 32.672 0.657 RESID 193 (V): H 8.098 8.098 8.584 -0.486 RESID 194 (A): N 129.928 129.928 125.833 4.095 RESID 194 (A): HA 4.387 4.387 4.194 0.193 RESID 194 (A): C 177.149 177.149 176.501 0.648 RESID 194 (A): CA 52.611 52.611 53.099 -0.488 RESID 194 (A): CB 19.156 19.156 18.885 0.271 RESID 194 (A): H 8.462 8.462 8.651 -0.189 RESID 195 (K): N 123.735 123.735 124.038 -0.303 RESID 195 (K): HA 5.477 5.477 5.375 0.102 RESID 195 (K): C 176.417 176.417 175.768 0.649 RESID 195 (K): CA 55.436 55.436 54.581 0.855 RESID 195 (K): CB 37.688 37.688 35.213 2.475 RESID 195 (K): H 8.657 8.657 8.135 0.522 RESID 196 (S): N 115.838 115.838 121.155 -5.317 RESID 196 (S): HA 5.108 5.108 4.860 0.248 RESID 196 (S): C 171.888 171.888 172.931 -1.043 RESID 196 (S): CA 58.247 58.247 57.929 0.318 RESID 196 (S): CB 65.725 65.725 64.912 0.813 RESID 196 (S): H 8.857 8.857 9.099 -0.242 RESID 197 (S): N 118.057 118.057 121.395 -3.338 RESID 197 (S): HA 5.223 5.223 5.612 -0.389 RESID 197 (S): C 174.114 174.114 173.116 0.998 RESID 197 (S): CA 55.994 55.994 56.246 -0.252 RESID 197 (S): CB 64.110 64.110 63.975 0.135 RESID 197 (S): H 9.135 9.135 8.930 0.205 RESID 198 (I): N 127.665 127.665 128.443 -0.778 RESID 198 (I): HA 4.741 4.741 4.749 -0.008 RESID 198 (I): C 173.818 173.818 175.352 -1.534 RESID 198 (I): CA 60.480 60.480 59.741 0.739 RESID 198 (I): CB 40.878 40.878 39.962 0.916 RESID 198 (I): H 9.031 9.031 8.762 0.269 RESID 199 (L): N 128.945 128.945 128.225 0.720 RESID 199 (L): HA 5.026 5.026 4.949 0.077 RESID 199 (L): C 175.234 175.234 175.803 -0.569 RESID 199 (L): CA 53.514 53.514 54.253 -0.739 RESID 199 (L): CB 45.520 45.520 42.471 3.049 RESID 199 (L): H 8.752 8.752 9.030 -0.278 RESID 200 (L): N 127.146 127.146 125.648 1.498 RESID 200 (L): HA 5.038 5.038 5.074 -0.036 RESID 200 (L): C 174.581 174.581 175.561 -0.980 RESID 200 (L): CA 54.232 54.232 53.828 0.404 RESID 200 (L): CB 44.702 44.702 44.320 0.382 RESID 200 (L): H 9.350 9.350 9.284 0.066 RESID 201 (D): N 121.528 121.528 122.761 -1.233 RESID 201 (D): HA 5.514 5.514 5.191 0.323 RESID 201 (D): C 175.779 175.779 176.086 -0.307 RESID 201 (D): CA 52.503 52.503 52.650 -0.147 RESID 201 (D): CB 43.726 43.726 41.272 2.454 RESID 201 (D): H 8.972 8.972 8.816 0.156 RESID 202 (V): N 125.557 125.557 124.278 1.279 RESID 202 (V): HA 4.536 4.536 4.110 0.426 RESID 202 (V): C 174.736 174.736 174.743 -0.007 RESID 202 (V): CA 61.286 61.286 62.012 -0.726 RESID 202 (V): CB 32.529 32.529 31.988 0.541 RESID 202 (V): H 9.815 9.815 9.100 0.715 RESID 203 (K): N 128.321 128.321 129.307 -0.986 RESID 203 (K): HA 4.818 4.818 4.694 0.124 RESID 203 (K): C 174.191 174.191 174.226 -0.035 RESID 203 (K): CA 53.757 53.757 52.891 0.866 RESID 203 (K): CB 32.670 32.670 34.529 -1.859 RESID 203 (K): H 8.752 8.752 8.099 0.653 RESID 204 (P): HA 5.454 5.454 4.686 0.768 RESID 204 (P): C 176.677 176.677 176.455 0.222 RESID 204 (P): CA 61.390 61.390 62.293 -0.903 RESID 204 (P): CB 33.920 33.920 32.953 0.967 RESID 205 (W): N 117.327 117.327 119.452 -2.125 RESID 205 (W): HA 4.269 4.269 4.717 -0.448 RESID 205 (W): C 176.697 176.697 176.752 -0.055 RESID 205 (W): CA 60.695 60.695 59.059 1.636 RESID 205 (W): CB 30.586 30.586 30.198 0.388 RESID 205 (W): H 6.870 6.870 8.736 -1.866 RESID 206 (D): N 113.231 113.231 115.698 -2.467 RESID 206 (D): HA 4.605 4.605 4.847 -0.242 RESID 206 (D): C 175.608 175.608 175.495 0.113 RESID 206 (D): CA 54.141 54.141 53.188 0.953 RESID 206 (D): CB 41.312 41.312 42.300 -0.988 RESID 206 (D): H 8.165 8.165 7.812 0.353 RESID 207 (D): N 115.430 115.430 119.461 -4.031 RESID 207 (D): HA 4.351 4.351 4.402 -0.051 RESID 207 (D): C 176.230 176.230 177.146 -0.916 RESID 207 (D): CA 55.425 55.425 57.049 -1.624 RESID 207 (D): CB 40.016 40.016 40.870 -0.854 RESID 207 (D): H 8.868 8.868 8.769 0.099 RESID 208 (E): N 120.067 120.067 117.226 2.841 RESID 208 (E): HA 4.442 4.442 4.160 0.282 RESID 208 (E): C 177.522 177.522 177.079 0.443 RESID 208 (E): CA 55.984 55.984 57.514 -1.530 RESID 208 (E): CB 30.494 30.494 29.985 0.509 RESID 208 (E): H 8.776 8.776 7.974 0.802 RESID 209 (T): N 120.588 120.588 116.802 3.786 RESID 209 (T): HA 4.169 4.169 4.326 -0.157 RESID 209 (T): C 174.207 174.207 173.678 0.529 RESID 209 (T): CA 64.722 64.722 62.764 1.958 RESID 209 (T): CB 70.012 70.012 69.401 0.611 RESID 209 (T): H 7.725 7.725 7.498 0.227 RESID 210 (D): N 127.978 127.978 127.238 0.740 RESID 210 (D): HA 4.579 4.579 4.560 0.019 RESID 210 (D): C 176.339 176.339 177.288 -0.949 RESID 210 (D): CA 54.042 54.042 54.333 -0.291 RESID 210 (D): CB 40.894 40.894 42.205 -1.311 RESID 210 (D): H 9.262 9.262 8.527 0.735 RESID 211 (M): N 125.896 125.896 126.777 -0.881 RESID 211 (M): HA 4.590 4.590 4.184 0.406 RESID 211 (M): C 180.433 180.433 176.693 3.740 RESID 211 (M): CA 55.460 55.460 58.752 -3.292 RESID 211 (M): CB 29.162 29.162 32.732 -3.570 RESID 211 (M): H 8.858 8.858 8.718 0.140 RESID 212 (A): N 126.374 126.374 120.801 5.573 RESID 212 (A): HA 4.276 4.276 3.925 0.351 RESID 212 (A): C 181.102 181.102 179.300 1.802 RESID 212 (A): CA 55.227 55.227 55.030 0.197 RESID 212 (A): CB 17.521 17.521 18.126 -0.605 RESID 212 (A): H 8.366 8.366 7.969 0.397 RESID 213 (Q): N 121.014 121.014 117.931 3.083 RESID 213 (Q): HA 3.923 3.923 3.975 -0.052 RESID 213 (Q): C 178.114 178.114 178.133 -0.019 RESID 213 (Q): CA 58.183 58.183 58.411 -0.228 RESID 213 (Q): CB 28.279 28.279 28.126 0.153 RESID 213 (Q): H 7.855 7.855 8.769 -0.914 RESID 214 (L): N 121.166 121.166 122.121 -0.955 RESID 214 (L): HA 3.345 3.345 3.985 -0.640 RESID 214 (L): C 178.005 178.005 179.095 -1.090 RESID 214 (L): CA 60.252 60.252 58.121 2.131 RESID 214 (L): CB 42.517 42.517 41.541 0.976 RESID 214 (L): H 8.192 8.192 7.667 0.525 RESID 215 (E): N 118.687 118.687 119.538 -0.851 RESID 215 (E): HA 3.324 3.324 3.832 -0.508 RESID 215 (E): C 176.604 176.604 178.558 -1.954 RESID 215 (E): CA 60.127 60.127 59.500 0.627 RESID 215 (E): CB 28.297 28.297 29.694 -1.397 RESID 215 (E): H 7.902 7.902 8.377 -0.475 RESID 216 (A): N 120.792 120.792 122.380 -1.588 RESID 216 (A): HA 3.821 3.821 3.916 -0.095 RESID 216 (A): C 181.102 181.102 179.756 1.346 RESID 216 (A): CA 54.941 54.941 55.163 -0.222 RESID 216 (A): CB 17.449 17.449 17.884 -0.436 RESID 216 (A): H 7.763 7.763 8.222 -0.459 RESID 217 (C): N 116.592 116.592 117.397 -0.805 RESID 217 (C): HA 3.433 3.433 3.638 -0.205 RESID 217 (C): C 177.522 177.522 177.366 0.156 RESID 217 (C): CA 63.830 63.830 62.470 1.360 RESID 217 (C): CB 24.440 24.440 25.637 -1.197 RESID 217 (C): H 8.002 8.002 7.926 0.076 RESID 218 (V): N 121.495 121.495 119.823 1.672 RESID 218 (V): HA 3.171 3.171 3.785 -0.614 RESID 218 (V): C 175.732 175.732 178.121 -2.389 RESID 218 (V): CA 67.517 67.517 66.044 1.473 RESID 218 (V): CB 31.103 31.103 31.323 -0.220 RESID 218 (V): H 7.537 7.537 7.424 0.113 RESID 219 (R): N 112.233 112.233 117.147 -4.914 RESID 219 (R): HA 2.754 2.754 3.821 -1.067 RESID 219 (R): C 176.308 176.308 176.735 -0.427 RESID 219 (R): CA 58.195 58.195 57.644 0.551 RESID 219 (R): CB 29.262 29.262 29.719 -0.457 RESID 219 (R): H 7.839 7.839 7.891 -0.052 RESID 220 (S): N 114.342 114.342 113.043 1.299 RESID 220 (S): HA 4.347 4.347 4.498 -0.151 RESID 220 (S): C 174.752 174.752 174.226 0.526 RESID 220 (S): CA 59.704 59.704 58.892 0.812 RESID 220 (S): CB 63.381 63.381 63.891 -0.510 RESID 220 (S): H 7.469 7.469 7.544 -0.075 RESID 221 (I): N 125.718 125.718 124.061 1.657 RESID 221 (I): HA 4.038 4.038 4.200 -0.162 RESID 221 (I): C 175.405 175.405 174.897 0.508 RESID 221 (I): CA 63.541 63.541 61.928 1.613 RESID 221 (I): CB 38.013 38.013 37.581 0.432 RESID 221 (I): H 7.755 7.755 7.442 0.313 RESID 222 (Q): N 130.962 130.962 128.964 1.998 RESID 222 (Q): HA 4.899 4.899 4.687 0.212 RESID 222 (Q): C 174.549 174.549 174.378 0.171 RESID 222 (Q): CA 54.505 54.505 55.350 -0.845 RESID 222 (Q): CB 30.211 30.211 29.294 0.917 RESID 222 (Q): H 8.553 8.553 8.653 -0.100 RESID 223 (L): N 124.833 124.833 125.927 -1.094 RESID 223 (L): HA 4.599 4.599 4.696 -0.097 RESID 223 (L): C 175.919 175.919 175.597 0.322 RESID 223 (L): CA 53.188 53.188 54.285 -1.097 RESID 223 (L): CB 45.993 45.993 45.660 0.333 RESID 223 (L): H 8.275 8.275 7.983 0.292 RESID 224 (D): N 123.048 123.048 124.189 -1.141 RESID 224 (D): HA 4.354 4.354 4.481 -0.127 RESID 224 (D): C 176.433 176.433 176.853 -0.420 RESID 224 (D): CA 55.873 55.873 55.835 0.038 RESID 224 (D): CB 40.390 40.390 40.857 -0.467 RESID 224 (D): H 8.545 8.545 8.608 -0.063 RESID 225 (G): N 111.619 111.619 111.941 -0.322 RESID 225 (G): C 172.261 172.261 173.494 -1.233 RESID 225 (G): CA 45.500 45.500 44.906 0.594 RESID 225 (G): H 8.494 8.494 8.692 -0.198 RESID 226 (L): N 121.051 121.051 122.578 -1.527 RESID 226 (L): HA 4.896 4.896 4.931 -0.035 RESID 226 (L): C 175.483 175.483 175.279 0.204 RESID 226 (L): CA 53.933 53.933 53.860 0.073 RESID 226 (L): CB 45.396 45.396 41.274 4.122 RESID 226 (L): H 7.624 7.624 7.581 0.043 RESID 227 (V): N 127.451 127.451 126.523 0.928 RESID 227 (V): HA 4.372 4.372 4.236 0.136 RESID 227 (V): C 176.433 176.433 174.550 1.883 RESID 227 (V): CA 61.598 61.598 60.676 0.922 RESID 227 (V): CB 34.819 34.819 34.422 0.397 RESID 227 (V): H 8.509 8.509 8.851 -0.342 RESID 228 (W): N 129.260 129.260 127.274 1.986 RESID 228 (W): HA 4.707 4.707 4.802 -0.095 RESID 228 (W): C 177.117 177.117 176.499 0.618 RESID 228 (W): CA 58.314 58.314 57.425 0.889 RESID 228 (W): CB 31.472 31.472 30.436 1.036 RESID 228 (W): H 8.964 8.964 8.815 0.149 RESID 229 (G): N 114.266 114.266 111.447 2.819 RESID 229 (G): C 173.195 173.195 172.651 0.544 RESID 229 (G): CA 43.825 43.825 44.106 -0.281 RESID 229 (G): H 9.276 9.276 8.632 0.644 RESID 230 (A): N 126.413 126.413 122.639 3.774 RESID 230 (A): HA 4.461 4.461 4.658 -0.197 RESID 230 (A): C 176.697 176.697 176.201 0.496 RESID 230 (A): CA 52.641 52.641 51.211 1.430 RESID 230 (A): CB 20.193 20.193 20.189 0.004 RESID 230 (A): H 8.529 8.529 8.244 0.285 RESID 231 (S): N 112.657 112.657 116.726 -4.069 RESID 231 (S): HA 5.635 5.635 5.675 -0.040 RESID 231 (S): C 173.615 173.615 173.449 0.166 RESID 231 (S): CA 56.365 56.365 56.520 -0.155 RESID 231 (S): CB 67.268 67.268 64.598 2.670 RESID 231 (S): H 8.749 8.749 8.512 0.237 RESID 232 (K): N 117.242 117.242 122.316 -5.074 RESID 232 (K): HA 4.560 4.560 4.681 -0.121 RESID 232 (K): C 173.989 173.989 174.235 -0.246 RESID 232 (K): CA 55.400 55.400 55.221 0.180 RESID 232 (K): CB 36.194 36.194 35.429 0.765 RESID 232 (K): H 8.878 8.878 8.742 0.136 RESID 233 (L): N 121.600 121.600 119.700 1.900 RESID 233 (L): HA 5.335 5.335 5.351 -0.016 RESID 233 (L): C 177.491 177.491 175.861 1.630 RESID 233 (L): CA 53.444 53.444 53.755 -0.311 RESID 233 (L): CB 42.834 42.834 43.084 -0.251 RESID 233 (L): H 8.563 8.563 8.566 -0.003 RESID 234 (V): N 124.838 124.838 124.476 0.362 RESID 234 (V): HA 4.645 4.645 4.553 0.092 RESID 234 (V): C 173.901 173.901 174.298 -0.397 RESID 234 (V): CA 59.264 59.264 58.997 0.267 RESID 234 (V): CB 35.101 35.101 33.532 1.569 RESID 234 (V): H 8.943 8.943 9.179 -0.236 RESID 235 (P): HA 4.643 4.643 4.442 0.201 RESID 235 (P): C 177.132 177.132 176.407 0.725 RESID 235 (P): CA 63.699 63.699 63.051 0.648 RESID 235 (P): CB 32.533 32.533 31.807 0.726 RESID 236 (V): N 118.154 118.154 121.311 -3.157 RESID 236 (V): HA 4.445 4.445 4.556 -0.111 RESID 236 (V): C 175.577 175.577 176.005 -0.428 RESID 236 (V): CA 61.591 61.591 61.496 0.095 RESID 236 (V): CB 32.572 32.572 32.697 -0.125 RESID 236 (V): H 8.542 8.542 8.100 0.442 RESID 237 (G): N 110.140 110.140 108.031 2.109 RESID 237 (G): C 174.020 174.020 172.373 1.647 RESID 237 (G): CA 45.031 45.031 45.462 -0.430 RESID 237 (G): H 7.768 7.768 7.364 0.404 RESID 238 (Y): HA 4.225 4.225 4.479 -0.254 RESID 238 (Y): C 176.091 176.091 176.049 0.042 RESID 238 (Y): CA 59.020 59.020 58.466 0.554 RESID 238 (Y): CB 35.844 35.844 37.737 -1.893 RESID 239 (G): N 107.953 107.953 112.547 -4.594 RESID 239 (G): C 173.911 173.911 172.734 1.177 RESID 239 (G): CA 45.713 45.713 44.975 0.738 RESID 239 (G): H 8.384 8.384 8.005 0.379 RESID 240 (I): N 120.226 120.226 125.204 -4.978 RESID 240 (I): HA 4.164 4.164 4.029 0.135 RESID 240 (I): C 175.701 175.701 175.107 0.594 RESID 240 (I): CA 60.632 60.632 61.627 -0.995 RESID 240 (I): CB 38.904 38.904 38.363 0.541 RESID 240 (I): H 7.760 7.760 8.209 -0.449 RESID 241 (R): N 126.823 126.823 126.839 -0.016 RESID 241 (R): HA 5.014 5.014 4.911 0.103 RESID 241 (R): C 174.300 174.300 175.647 -1.347 RESID 241 (R): CA 54.670 54.670 54.350 0.320 RESID 241 (R): CB 32.922 32.922 32.832 0.090 RESID 241 (R): H 8.808 8.808 8.480 0.328 RESID 242 (K): N 115.451 115.451 119.775 -4.324 RESID 242 (K): HA 4.826 4.826 4.585 0.241 RESID 242 (K): C 174.347 174.347 174.754 -0.407 RESID 242 (K): CA 53.377 53.377 54.108 -0.731 RESID 242 (K): CB 34.960 34.960 35.486 -0.526 RESID 242 (K): H 8.706 8.706 8.842 -0.136 RESID 243 (L): N 122.960 122.960 123.398 -0.438 RESID 243 (L): HA 4.739 4.739 5.014 -0.275 RESID 243 (L): C 174.347 174.347 174.773 -0.426 RESID 243 (L): CA 54.009 54.009 53.199 0.810 RESID 243 (L): CB 44.167 44.167 43.414 0.753 RESID 243 (L): H 8.622 8.622 8.871 -0.249 RESID 244 (Q): N 129.598 129.598 128.243 1.355 RESID 244 (Q): HA 5.954 5.954 5.079 0.875 RESID 244 (Q): C 174.985 174.985 174.235 0.750 RESID 244 (Q): CA 54.799 54.799 54.610 0.189 RESID 244 (Q): CB 32.411 32.411 30.665 1.746 RESID 244 (Q): H 9.210 9.210 9.130 0.080 RESID 245 (I): N 125.882 125.882 127.696 -1.814 RESID 245 (I): HA 5.099 5.099 4.591 0.508 RESID 245 (I): C 171.419 171.419 173.235 -1.816 RESID 245 (I): CA 59.125 59.125 58.862 0.263 RESID 245 (I): CB 42.751 42.751 41.914 0.837 RESID 245 (I): H 9.487 9.487 9.278 0.209 RESID 246 (Q): N 128.336 128.336 129.841 -1.505 RESID 246 (Q): HA 5.480 5.480 5.170 0.310 RESID 246 (Q): C 175.561 175.561 175.110 0.451 RESID 246 (Q): CA 54.438 54.438 54.449 -0.011 RESID 246 (Q): CB 31.554 31.554 31.102 0.452 RESID 246 (Q): H 8.379 8.379 8.792 -0.413 RESID 247 (C): N 116.801 116.801 124.069 -7.268 RESID 247 (C): HA 5.114 5.114 5.436 -0.322 RESID 247 (C): C 172.075 172.075 172.989 -0.914 RESID 247 (C): CA 56.345 56.345 55.602 0.743 RESID 247 (C): CB 32.050 32.050 31.196 0.854 RESID 247 (C): H 9.249 9.249 9.171 0.078 RESID 248 (V): N 120.600 120.600 123.532 -2.932 RESID 248 (V): HA 5.026 5.026 4.994 0.032 RESID 248 (V): C 176.256 176.256 175.100 1.156 RESID 248 (V): CA 61.248 61.248 60.801 0.447 RESID 248 (V): CB 34.444 34.444 33.153 1.291 RESID 248 (V): H 8.394 8.394 8.969 -0.575 RESID 249 (V): N 119.250 119.250 123.300 -4.050 RESID 249 (V): HA 5.631 5.631 5.160 0.471 RESID 249 (V): C 175.657 175.657 174.452 1.205 RESID 249 (V): CA 57.398 57.398 58.423 -1.025 RESID 249 (V): CB 35.514 35.514 34.643 0.871 RESID 249 (V): H 8.944 8.944 9.139 -0.195 RESID 250 (E): HA 4.708 4.708 4.924 -0.216 RESID 250 (E): C 176.890 176.890 176.894 -0.004 RESID 250 (E): CA 55.195 55.195 54.658 0.537 RESID 250 (E): CB 29.683 29.683 31.453 -1.770 RESID 251 (D): N 127.976 127.976 128.498 -0.522 RESID 251 (D): HA 4.309 4.309 4.678 -0.369 RESID 251 (D): C 176.900 176.900 176.728 0.172 RESID 251 (D): CA 57.111 57.111 57.518 -0.407 RESID 251 (D): CB 40.816 40.816 40.834 -0.018 RESID 251 (D): H 8.357 8.357 8.969 -0.612 RESID 252 (D): N 115.190 115.190 116.116 -0.926 RESID 252 (D): HA 4.405 4.405 4.575 -0.170 RESID 252 (D): C 176.293 176.293 176.538 -0.245 RESID 252 (D): CA 55.525 55.525 55.964 -0.439 RESID 252 (D): CB 40.375 40.375 41.057 -0.682 RESID 252 (D): H 9.054 9.054 8.455 0.599 RESID 253 (K): N 117.202 117.202 117.864 -0.662 RESID 253 (K): HA 4.423 4.423 4.483 -0.060 RESID 253 (K): C 176.510 176.510 176.736 -0.226 RESID 253 (K): CA 58.155 58.155 57.093 1.062 RESID 253 (K): CB 36.643 36.643 35.568 1.075 RESID 253 (K): H 7.920 7.920 7.844 0.076 RESID 254 (V): N 119.558 119.558 118.847 0.711 RESID 254 (V): HA 4.205 4.205 4.293 -0.088 RESID 254 (V): C 173.398 173.398 174.699 -1.301 RESID 254 (V): CA 62.024 62.024 60.446 1.578 RESID 254 (V): CB 35.209 35.209 34.709 0.500 RESID 254 (V): H 7.850 7.850 8.359 -0.509 RESID 255 (G): N 111.966 111.966 110.053 1.913 RESID 255 (G): C 174.736 174.736 175.249 -0.513 RESID 255 (G): CA 43.332 43.332 43.714 -0.382 RESID 255 (G): H 7.421 7.421 8.347 -0.926 RESID 256 (T): N 111.192 111.192 113.037 -1.845 RESID 256 (T): HA 3.714 3.714 4.044 -0.330 RESID 256 (T): C 174.767 174.767 175.721 -0.954 RESID 256 (T): CA 65.953 65.953 65.240 0.713 RESID 256 (T): CB 67.216 67.216 68.727 -1.511 RESID 256 (T): H 8.683 8.683 8.613 0.070 RESID 257 (D): N 121.124 121.124 122.288 -1.164 RESID 257 (D): HA 4.351 4.351 4.352 -0.001 RESID 257 (D): C 178.425 178.425 178.655 -0.230 RESID 257 (D): CA 57.268 57.268 57.715 -0.447 RESID 257 (D): CB 39.437 39.437 40.255 -0.818 RESID 257 (D): H 8.517 8.517 8.705 -0.188 RESID 258 (L): N 123.141 123.141 118.581 4.560 RESID 258 (L): HA 4.270 4.270 4.117 0.153 RESID 258 (L): C 178.425 178.425 179.069 -0.644 RESID 258 (L): CA 57.470 57.470 58.125 -0.655 RESID 258 (L): CB 41.854 41.854 40.803 1.051 RESID 258 (L): H 7.607 7.607 7.497 0.110 RESID 259 (L): N 117.391 117.391 117.095 0.296 RESID 259 (L): HA 3.896 3.896 4.109 -0.213 RESID 259 (L): C 178.456 178.456 179.008 -0.552 RESID 259 (L): CA 58.170 58.170 57.903 0.267 RESID 259 (L): CB 42.297 42.297 40.910 1.387 RESID 259 (L): H 7.468 7.468 7.432 0.036 RESID 260 (E): N 116.897 116.897 120.200 -3.303 RESID 260 (E): HA 3.723 3.723 3.925 -0.202 RESID 260 (E): C 179.172 179.172 178.995 0.177 RESID 260 (E): CA 61.116 61.116 59.869 1.247 RESID 260 (E): CB 29.643 29.643 29.230 0.413 RESID 260 (E): H 8.263 8.263 8.825 -0.562 RESID 261 (E): N 120.890 120.890 119.997 0.893 RESID 261 (E): HA 3.897 3.897 4.086 -0.189 RESID 261 (E): C 178.773 178.773 179.702 -0.929 RESID 261 (E): CA 59.584 59.584 59.054 0.530 RESID 261 (E): CB 29.851 29.851 29.681 0.170 RESID 261 (E): H 8.040 8.040 8.044 -0.004 RESID 262 (E): N 116.104 116.104 119.969 -3.865 RESID 262 (E): HA 4.046 4.046 3.918 0.128 RESID 262 (E): C 178.814 178.814 179.054 -0.240 RESID 262 (E): CA 58.733 58.733 58.833 -0.100 RESID 262 (E): CB 29.689 29.689 29.322 0.367 RESID 262 (E): H 8.415 8.415 8.155 0.260 RESID 263 (I): N 118.064 118.064 118.875 -0.811 RESID 263 (I): HA 4.014 4.014 4.147 -0.133 RESID 263 (I): C 177.631 177.631 177.959 -0.328 RESID 263 (I): CA 65.569 65.569 64.676 0.893 RESID 263 (I): CB 39.009 39.009 37.844 1.165 RESID 263 (I): H 8.261 8.261 8.267 -0.006 RESID 264 (T): N 108.088 108.088 111.185 -3.097 RESID 264 (T): HA 3.740 3.740 4.213 -0.473 RESID 264 (T): C 176.044 176.044 175.591 0.453 RESID 264 (T): CA 65.209 65.209 64.718 0.491 RESID 264 (T): CB 69.049 69.049 68.529 0.520 RESID 264 (T): H 8.099 8.099 7.991 0.108 RESID 265 (K): N 119.548 119.548 120.769 -1.221 RESID 265 (K): HA 4.169 4.169 4.192 -0.023 RESID 265 (K): C 178.830 178.830 178.541 0.289 RESID 265 (K): CA 58.679 58.679 58.433 0.246 RESID 265 (K): CB 32.065 32.065 32.892 -0.827 RESID 265 (K): H 7.062 7.062 7.277 -0.215 RESID 266 (F): N 121.515 121.515 117.939 3.576 RESID 266 (F): HA 5.099 5.099 4.736 0.363 RESID 266 (F): C 177.631 177.631 177.705 -0.074 RESID 266 (F): CA 57.655 57.655 57.620 0.035 RESID 266 (F): CB 35.356 35.356 38.159 -2.803 RESID 266 (F): H 7.418 7.418 7.643 -0.225 RESID 267 (E): N 122.420 122.420 119.761 2.659 RESID 267 (E): HA 4.509 4.509 4.281 0.228 RESID 267 (E): C 177.662 177.662 177.903 -0.241 RESID 267 (E): CA 58.743 58.743 58.836 -0.093 RESID 267 (E): CB 30.502 30.502 28.413 2.089 RESID 267 (E): H 8.042 8.042 7.989 0.053 RESID 268 (E): N 119.800 119.800 118.745 1.055 RESID 268 (E): HA 4.005 4.005 4.296 -0.291 RESID 268 (E): C 176.713 176.713 177.495 -0.782 RESID 268 (E): CA 58.770 58.770 58.143 0.627 RESID 268 (E): CB 28.755 28.755 29.069 -0.314 RESID 268 (E): H 9.408 9.408 7.957 1.452 RESID 269 (H): N 113.028 113.028 115.804 -2.776 RESID 269 (H): HA 5.117 5.117 4.969 0.148 RESID 269 (H): C 173.958 173.958 174.543 -0.585 RESID 269 (H): CA 57.551 57.551 57.368 0.183 RESID 269 (H): CB 35.223 35.223 33.745 1.478 RESID 269 (H): H 7.479 7.479 8.303 -0.824 RESID 270 (V): N 116.766 116.766 120.442 -3.676 RESID 270 (V): HA 3.596 3.596 4.088 -0.492 RESID 270 (V): C 173.273 173.273 175.452 -2.179 RESID 270 (V): CA 62.967 62.967 62.160 0.806 RESID 270 (V): CB 33.871 33.871 32.727 1.144 RESID 270 (V): H 8.107 8.107 7.964 0.143 RESID 271 (Q): N 126.360 126.360 129.410 -3.050 RESID 271 (Q): HA 2.784 2.784 2.527 0.257 RESID 271 (Q): C 175.779 175.779 175.279 0.500 RESID 271 (Q): CA 56.392 56.392 57.033 -0.641 RESID 271 (Q): CB 28.853 28.853 28.980 -0.127 RESID 271 (Q): H 8.516 8.516 8.734 -0.218 RESID 272 (S): N 109.030 109.030 109.973 -0.943 RESID 272 (S): HA 4.405 4.405 4.568 -0.163 RESID 272 (S): C 171.294 171.294 172.144 -0.850 RESID 272 (S): CA 57.837 57.837 57.134 0.703 RESID 272 (S): CB 65.344 65.344 66.242 -0.898 RESID 272 (S): H 7.348 7.348 7.496 -0.148 RESID 273 (V): N 119.322 119.322 122.865 -3.543 RESID 273 (V): HA 5.023 5.023 4.312 0.711 RESID 273 (V): C 172.977 172.977 175.225 -2.248 RESID 273 (V): CA 60.101 60.101 61.778 -1.677 RESID 273 (V): CB 35.269 35.269 32.189 3.080 RESID 273 (V): H 8.598 8.598 8.459 0.139 RESID 274 (D): N 124.380 124.380 128.369 -3.989 RESID 274 (D): HA 5.090 5.090 4.914 0.176 RESID 274 (D): C 174.814 174.814 174.826 -0.012 RESID 274 (D): CA 52.566 52.566 52.708 -0.142 RESID 274 (D): CB 45.145 45.145 45.066 0.079 RESID 274 (D): H 8.906 8.906 8.121 0.785 RESID 275 (I): N 122.948 122.948 121.643 1.305 RESID 275 (I): HA 4.218 4.218 4.468 -0.250 RESID 275 (I): C 175.328 175.328 176.239 -0.911 RESID 275 (I): CA 60.650 60.650 59.403 1.247 RESID 275 (I): CB 36.145 36.145 36.830 -0.685 RESID 275 (I): H 8.912 8.912 8.582 0.330 RESID 276 (A): N 133.690 133.690 132.026 1.664 RESID 276 (A): HA 4.323 4.323 4.342 -0.019 RESID 276 (A): C 177.974 177.974 176.754 1.220 RESID 276 (A): CA 53.568 53.568 52.698 0.870 RESID 276 (A): CB 19.325 19.325 20.080 -0.755 RESID 276 (A): H 9.008 9.008 8.998 0.010 RESID 277 (A): N 118.383 118.383 118.779 -0.396 RESID 277 (A): HA 4.505 4.505 4.512 -0.007 RESID 277 (A): C 174.892 174.892 174.362 0.530 RESID 277 (A): CA 52.726 52.726 51.926 0.800 RESID 277 (A): CB 21.783 21.783 20.773 1.010 RESID 277 (A): H 7.991 7.991 7.511 0.480 RESID 278 (F): N 122.104 122.104 122.790 -0.686 RESID 278 (F): HA 5.132 5.132 4.819 0.313 RESID 278 (F): C 173.966 173.966 173.837 0.129 RESID 278 (F): CA 57.350 57.350 57.135 0.215 RESID 278 (F): CB 41.331 41.331 41.017 0.314 RESID 278 (F): H 8.426 8.426 8.636 -0.210 RESID 279 (N): N 123.277 123.277 126.786 -3.509 RESID 279 (N): HA 5.017 5.017 5.023 -0.006 RESID 279 (N): C 173.335 173.335 173.336 -0.001 RESID 279 (N): CA 52.589 52.589 52.259 0.330 RESID 279 (N): CB 42.676 42.676 41.928 0.748 RESID 279 (N): H 8.729 8.729 8.601 0.128 RESID 280 (K): N 123.692 123.692 122.610 1.082 RESID 280 (K): HA 4.551 4.551 4.525 0.026 RESID 280 (K): C 176.417 176.417 175.534 0.883 RESID 280 (K): CA 56.797 56.797 55.763 1.034 RESID 280 (K): CB 32.487 32.487 33.041 -0.554 RESID 280 (K): H 8.636 8.636 8.410 0.226 N HA C CA CB H RESID 151 (G): 2.508 ----- 1.579 0.469 ----- 0.625 RESID 152 (S): -0.138 -0.150 0.604 0.291 -0.511 -0.103 RESID 153 (E): -3.153 -0.170 0.285 0.943 -0.999 -0.040 RESID 154 (D): -3.169 0.288 0.180 -1.457 0.945 -0.770 RESID 155 (D): 2.979 0.195 -0.172 -0.237 0.143 0.062 RESID 156 (D): 1.049 -0.123 0.736 0.973 -0.893 0.311 RESID 157 (I): -2.716 -0.198 0.484 0.706 0.272 -0.436 RESID 158 (D): -4.071 -0.101 -0.213 1.030 -1.732 -0.094 RESID 159 (L): 2.202 0.072 0.689 0.033 -0.058 -0.346 RESID 160 (F): 1.487 0.070 1.836 0.463 -1.539 -0.188 RESID 161 (G): 0.784 ----- 0.286 0.776 ----- 0.132 RESID 162 (S): -2.857 -0.070 -0.188 -0.841 -0.809 -0.956 RESID 163 (D): 2.214 -0.095 1.692 -0.014 -0.243 -0.101 RESID 164 (N): -0.402 0.300 0.204 -0.499 1.003 -0.114 RESID 165 (E): 1.240 0.060 -0.590 -0.870 0.398 -0.136 RESID 166 (E): 2.878 -0.106 1.274 0.752 0.500 0.120 RESID 167 (E): 4.133 -0.329 2.120 1.067 -1.786 0.844 RESID 168 (D): 1.541 -0.073 -0.420 -1.242 -1.361 -0.125 RESID 169 (K): 2.758 0.062 -0.525 -1.041 0.160 0.558 RESID 170 (E): 0.452 -0.014 -0.573 -0.310 0.378 -0.577 RESID 171 (A): 0.887 0.249 0.744 -1.099 0.226 0.226 RESID 172 (A): 1.999 0.091 0.122 -0.193 0.108 -0.057 RESID 173 (Q): -0.053 0.087 0.034 -0.292 0.016 0.522 RESID 174 (L): -0.044 0.240 -0.400 -0.437 0.399 -0.766 RESID 175 (R): 1.661 0.098 -0.397 0.383 0.980 0.152 RESID 176 (E): -0.734 0.024 -0.173 -0.745 0.413 0.339 RESID 177 (E): 1.020 0.130 -0.969 -0.554 0.329 -0.380 RESID 178 (R): 1.515 -0.083 -0.423 1.008 -0.443 -0.138 RESID 179 (L): -0.058 0.055 -0.139 -0.402 0.452 -0.394 RESID 180 (R): 1.192 0.058 -0.527 -1.662 0.056 -0.450 RESID 181 (Q): -0.743 -0.125 -1.032 -1.029 1.076 -0.088 RESID 182 (Y): -0.960 0.392 -0.043 -1.743 0.072 -0.466 RESID 183 (A): 2.172 0.291 0.159 -0.948 0.352 0.261 RESID 184 (E): 3.127 0.065 -0.602 -0.588 0.404 0.098 RESID 185 (K): 2.553 0.033 0.075 1.488 0.089 0.447 RESID 186 (K): 0.564 0.151 1.049 1.485 0.122 0.604 RESID 187 (A): -3.828 -0.091 0.901 1.232 -0.064 -0.416 RESID 188 (K): -3.162 0.077 0.011 -0.241 0.402 -0.388 RESID 189 (K): -3.394 -0.098 0.180 1.255 -1.179 -0.149 RESID 190 (P): ----- -0.147 0.939 0.176 1.274 ----- RESID 191 (A): -1.427 -0.007 1.727 -0.209 -0.881 0.216 RESID 192 (L): 0.869 -0.271 1.490 1.112 -2.236 0.348 RESID 193 (V): 0.413 0.070 -1.349 0.294 0.657 -0.486 RESID 194 (A): 4.095 0.193 0.648 -0.488 0.271 -0.189 RESID 195 (K): -0.303 0.102 0.649 0.855 2.475 0.522 RESID 196 (S): -5.317 0.248 -1.043 0.318 0.813 -0.242 RESID 197 (S): -3.338 -0.389 0.998 -0.252 0.135 0.205 RESID 198 (I): -0.778 -0.008 -1.534 0.739 0.916 0.269 RESID 199 (L): 0.720 0.077 -0.569 -0.739 3.049 -0.278 RESID 200 (L): 1.498 -0.036 -0.980 0.404 0.382 0.066 RESID 201 (D): -1.233 0.323 -0.307 -0.147 2.454 0.156 RESID 202 (V): 1.279 0.426 -0.007 -0.726 0.541 0.715 RESID 203 (K): -0.986 0.124 -0.035 0.866 -1.859 0.653 RESID 204 (P): ----- 0.768 0.222 -0.903 0.967 ----- RESID 205 (W): -2.125 -0.448 -0.055 1.636 0.388 -1.866 RESID 206 (D): -2.467 -0.242 0.113 0.953 -0.988 0.353 RESID 207 (D): -4.031 -0.051 -0.916 -1.624 -0.854 0.099 RESID 208 (E): 2.841 0.282 0.443 -1.530 0.509 0.802 RESID 209 (T): 3.786 -0.157 0.529 1.958 0.611 0.227 RESID 210 (D): 0.740 0.019 -0.949 -0.291 -1.311 0.735 RESID 211 (M): -0.881 0.406 3.740 -3.292 -3.570 0.140 RESID 212 (A): 5.573 0.351 1.802 0.197 -0.605 0.397 RESID 213 (Q): 3.083 -0.052 -0.019 -0.228 0.153 -0.914 RESID 214 (L): -0.955 -0.640 -1.090 2.131 0.976 0.525 RESID 215 (E): -0.851 -0.508 -1.954 0.627 -1.397 -0.475 RESID 216 (A): -1.588 -0.095 1.346 -0.222 -0.436 -0.459 RESID 217 (C): -0.805 -0.205 0.156 1.360 -1.197 0.076 RESID 218 (V): 1.672 -0.614 -2.389 1.473 -0.220 0.113 RESID 219 (R): -4.914 -1.067 -0.427 0.551 -0.457 -0.052 RESID 220 (S): 1.299 -0.151 0.526 0.812 -0.510 -0.075 RESID 221 (I): 1.657 -0.162 0.508 1.613 0.432 0.313 RESID 222 (Q): 1.998 0.212 0.171 -0.845 0.917 -0.100 RESID 223 (L): -1.094 -0.097 0.322 -1.097 0.333 0.292 RESID 224 (D): -1.141 -0.127 -0.420 0.038 -0.467 -0.063 RESID 225 (G): -0.322 ----- -1.233 0.594 ----- -0.198 RESID 226 (L): -1.527 -0.035 0.204 0.073 4.122 0.043 RESID 227 (V): 0.928 0.136 1.883 0.922 0.397 -0.342 RESID 228 (W): 1.986 -0.095 0.618 0.889 1.036 0.149 RESID 229 (G): 2.819 ----- 0.544 -0.281 ----- 0.644 RESID 230 (A): 3.774 -0.197 0.496 1.430 0.004 0.285 RESID 231 (S): -4.069 -0.040 0.166 -0.155 2.670 0.237 RESID 232 (K): -5.074 -0.121 -0.246 0.180 0.765 0.136 RESID 233 (L): 1.900 -0.016 1.630 -0.311 -0.251 -0.003 RESID 234 (V): 0.362 0.092 -0.397 0.267 1.569 -0.236 RESID 235 (P): ----- 0.201 0.725 0.648 0.726 ----- RESID 236 (V): -3.157 -0.111 -0.428 0.095 -0.125 0.442 RESID 237 (G): 2.109 ----- 1.647 -0.430 ----- 0.404 RESID 238 (Y): ----- -0.254 0.042 0.554 -1.893 ----- RESID 239 (G): -4.594 ----- 1.177 0.738 ----- 0.379 RESID 240 (I): -4.978 0.135 0.594 -0.995 0.541 -0.449 RESID 241 (R): -0.016 0.103 -1.347 0.320 0.090 0.328 RESID 242 (K): -4.324 0.241 -0.407 -0.731 -0.526 -0.136 RESID 243 (L): -0.438 -0.275 -0.426 0.810 0.753 -0.249 RESID 244 (Q): 1.355 0.875 0.750 0.189 1.746 0.080 RESID 245 (I): -1.814 0.508 -1.816 0.263 0.837 0.209 RESID 246 (Q): -1.505 0.310 0.451 -0.011 0.452 -0.413 RESID 247 (C): -7.268 -0.322 -0.914 0.743 0.854 0.078 RESID 248 (V): -2.932 0.032 1.156 0.447 1.291 -0.575 RESID 249 (V): -4.050 0.471 1.205 -1.025 0.871 -0.195 RESID 250 (E): ----- -0.216 -0.004 0.537 -1.770 ----- RESID 251 (D): -0.522 -0.369 0.172 -0.407 -0.018 -0.612 RESID 252 (D): -0.926 -0.170 -0.245 -0.439 -0.682 0.599 RESID 253 (K): -0.662 -0.060 -0.226 1.062 1.075 0.076 RESID 254 (V): 0.711 -0.088 -1.301 1.578 0.500 -0.509 RESID 255 (G): 1.913 ----- -0.513 -0.382 ----- -0.926 RESID 256 (T): -1.845 -0.330 -0.954 0.713 -1.511 0.070 RESID 257 (D): -1.164 -0.001 -0.230 -0.447 -0.818 -0.188 RESID 258 (L): 4.560 0.153 -0.644 -0.655 1.051 0.110 RESID 259 (L): 0.296 -0.213 -0.552 0.267 1.387 0.036 RESID 260 (E): -3.303 -0.202 0.177 1.247 0.413 -0.562 RESID 261 (E): 0.893 -0.189 -0.929 0.530 0.170 -0.004 RESID 262 (E): -3.865 0.128 -0.240 -0.100 0.367 0.260 RESID 263 (I): -0.811 -0.133 -0.328 0.893 1.165 -0.006 RESID 264 (T): -3.097 -0.473 0.453 0.491 0.520 0.108 RESID 265 (K): -1.221 -0.023 0.289 0.246 -0.827 -0.215 RESID 266 (F): 3.576 0.363 -0.074 0.035 -2.803 -0.225 RESID 267 (E): 2.659 0.228 -0.241 -0.093 2.089 0.053 RESID 268 (E): 1.055 -0.291 -0.782 0.627 -0.314 1.452 RESID 269 (H): -2.776 0.148 -0.585 0.183 1.478 -0.824 RESID 270 (V): -3.676 -0.492 -2.179 0.806 1.144 0.143 RESID 271 (Q): -3.050 0.257 0.500 -0.641 -0.127 -0.218 RESID 272 (S): -0.943 -0.163 -0.850 0.703 -0.898 -0.148 RESID 273 (V): -3.543 0.711 -2.248 -1.677 3.080 0.139 RESID 274 (D): -3.989 0.176 -0.012 -0.142 0.079 0.785 RESID 275 (I): 1.305 -0.250 -0.911 1.247 -0.685 0.330 RESID 276 (A): 1.664 -0.019 1.220 0.870 -0.755 0.010 RESID 277 (A): -0.396 -0.007 0.530 0.800 1.010 0.480 RESID 278 (F): -0.686 0.313 0.129 0.215 0.314 -0.210 RESID 279 (N): -3.509 -0.006 -0.001 0.330 0.748 0.128 RESID 280 (K): 1.082 0.026 0.883 1.034 -0.554 0.226 DATA CS_STAT_INFO N RMS: 2.529 ppm Count: 125 Average Difference: 0.323 +/- 2.519 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 138 Average Difference: 0.001 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.946 ppm Count: 131 Average Difference: -0.060 +/- 0.948 ppm DATA CS_STAT_INFO CA RMS: 0.892 ppm Count: 131 Average Difference: -0.144 +/- 0.883 ppm DATA CS_STAT_INFO CB RMS: 1.149 ppm Count: 124 Average Difference: -0.157 +/- 1.143 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 125 Average Difference: -0.005 +/- 0.440 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.487 4.487 4.474 0.013 RESID 150 (P): C 177.579 177.579 176.875 0.704 RESID 150 (P): CA 63.584 63.584 63.072 0.512 RESID 150 (P): CB 32.169 32.169 32.505 -0.336 RESID 151 (G): N 111.196 111.196 106.429 4.767 RESID 151 (G): C 174.909 174.909 173.307 1.602 RESID 151 (G): CA 45.352 45.352 44.502 0.850 RESID 151 (G): H 8.773 8.773 7.950 0.823 RESID 152 (S): N 115.921 115.921 115.864 0.057 RESID 152 (S): HA 4.517 4.517 4.657 -0.140 RESID 152 (S): C 174.334 174.334 174.552 -0.218 RESID 152 (S): CA 58.311 58.311 57.532 0.778 RESID 152 (S): CB 64.010 64.010 62.917 1.093 RESID 152 (S): H 8.244 8.244 8.388 -0.144 RESID 153 (E): N 122.697 122.697 123.195 -0.498 RESID 153 (E): HA 4.322 4.322 4.097 0.225 RESID 153 (E): C 176.551 176.551 177.605 -1.054 RESID 153 (E): CA 57.108 57.108 57.945 -0.837 RESID 153 (E): CB 29.866 29.866 30.052 -0.186 RESID 153 (E): H 8.722 8.722 8.084 0.638 RESID 154 (D): N 120.310 120.310 117.430 2.880 RESID 154 (D): HA 4.592 4.592 4.237 0.355 RESID 154 (D): C 176.081 176.081 175.826 0.255 RESID 154 (D): CA 54.642 54.642 56.321 -1.679 RESID 154 (D): CB 41.253 41.253 40.207 1.046 RESID 154 (D): H 8.261 8.261 8.599 -0.338 RESID 155 (D): N 120.450 120.450 123.935 -3.485 RESID 155 (D): HA 4.593 4.593 4.630 -0.037 RESID 155 (D): C 176.088 176.088 175.023 1.065 RESID 155 (D): CA 54.520 54.520 55.020 -0.500 RESID 155 (D): CB 41.095 41.095 40.865 0.230 RESID 155 (D): H 8.160 8.160 8.049 0.111 RESID 156 (D): N 120.662 120.662 122.782 -2.120 RESID 156 (D): HA 4.596 4.596 4.595 0.001 RESID 156 (D): C 176.305 176.305 175.243 1.062 RESID 156 (D): CA 54.566 54.566 53.358 1.208 RESID 156 (D): CB 41.200 41.200 42.723 -1.523 RESID 156 (D): H 8.282 8.282 7.813 0.469 RESID 157 (I): N 120.543 120.543 122.873 -2.330 RESID 157 (I): HA 4.097 4.097 4.153 -0.056 RESID 157 (I): C 175.969 175.969 174.928 1.041 RESID 157 (I): CA 61.583 61.583 59.495 2.088 RESID 157 (I): CB 39.023 39.023 36.224 2.799 RESID 157 (I): H 7.922 7.922 8.151 -0.229 RESID 158 (D): N 123.990 123.990 127.322 -3.332 RESID 158 (D): HA 4.595 4.595 4.268 0.327 RESID 158 (D): C 176.416 176.416 176.214 0.202 RESID 158 (D): CA 54.353 54.353 54.909 -0.556 RESID 158 (D): CB 41.060 41.060 40.095 0.965 RESID 158 (D): H 8.370 8.370 8.353 0.017 RESID 159 (L): N 123.071 123.071 120.206 2.865 RESID 159 (L): HA 4.192 4.192 3.881 0.311 RESID 159 (L): C 177.491 177.491 177.426 0.065 RESID 159 (L): CA 55.597 55.597 56.253 -0.656 RESID 159 (L): CB 41.930 41.930 41.005 0.925 RESID 159 (L): H 8.100 8.100 8.583 -0.483 RESID 160 (F): N 119.602 119.602 117.247 2.355 RESID 160 (F): HA 4.624 4.624 4.010 0.614 RESID 160 (F): C 176.573 176.573 176.285 0.288 RESID 160 (F): CA 58.000 58.000 60.937 -2.937 RESID 160 (F): CB 39.456 39.456 38.359 1.097 RESID 160 (F): H 8.203 8.203 7.435 0.768 RESID 161 (G): N 110.253 110.253 108.320 1.933 RESID 161 (G): C 174.200 174.200 173.679 0.521 RESID 161 (G): CA 45.527 45.527 44.349 1.178 RESID 161 (G): H 8.252 8.252 7.889 0.363 RESID 162 (S): N 115.670 115.670 117.088 -1.418 RESID 162 (S): HA 4.517 4.517 4.558 -0.041 RESID 162 (S): C 174.334 174.334 174.996 -0.662 RESID 162 (S): CA 58.337 58.337 57.847 0.490 RESID 162 (S): CB 64.000 64.000 64.049 -0.049 RESID 162 (S): H 8.264 8.264 8.224 0.040 RESID 163 (D): N 122.200 122.200 121.347 0.853 RESID 163 (D): HA 4.647 4.647 4.504 0.143 RESID 163 (D): C 176.013 176.013 175.217 0.796 RESID 163 (D): CA 54.519 54.519 53.878 0.641 RESID 163 (D): CB 41.059 41.059 39.112 1.947 RESID 163 (D): H 8.506 8.506 8.550 -0.044 RESID 164 (N): N 118.818 118.818 121.597 -2.779 RESID 164 (N): HA 4.716 4.716 4.815 -0.099 RESID 164 (N): C 175.342 175.342 175.117 0.225 RESID 164 (N): CA 53.462 53.462 53.146 0.316 RESID 164 (N): CB 39.187 39.187 40.444 -1.257 RESID 164 (N): H 8.341 8.341 8.047 0.294 RESID 165 (E): N 121.575 121.575 122.989 -1.414 RESID 165 (E): HA 4.270 4.270 4.292 -0.022 RESID 165 (E): C 176.842 176.842 176.074 0.768 RESID 165 (E): CA 57.136 57.136 55.943 1.193 RESID 165 (E): CB 30.211 30.211 30.494 -0.283 RESID 165 (E): H 8.458 8.458 8.474 -0.016 RESID 166 (E): N 121.335 121.335 121.572 -0.237 RESID 166 (E): HA 4.256 4.256 4.172 0.084 RESID 166 (E): C 176.842 176.842 176.349 0.493 RESID 166 (E): CA 57.100 57.100 56.584 0.516 RESID 166 (E): CB 30.236 30.236 29.885 0.351 RESID 166 (E): H 8.410 8.410 8.584 -0.174 RESID 167 (E): N 122.117 122.117 125.323 -3.206 RESID 167 (E): HA 4.227 4.227 4.267 -0.040 RESID 167 (E): C 176.573 176.573 175.823 0.750 RESID 167 (E): CA 57.020 57.020 56.892 0.128 RESID 167 (E): CB 30.528 30.528 30.288 0.240 RESID 167 (E): H 8.354 8.354 8.477 -0.123 RESID 168 (D): N 122.036 122.036 122.948 -0.912 RESID 168 (D): HA 4.628 4.628 4.464 0.164 RESID 168 (D): C 176.800 176.800 176.354 0.446 RESID 168 (D): CA 54.520 54.520 54.493 0.027 RESID 168 (D): CB 41.418 41.418 41.576 -0.158 RESID 168 (D): H 8.383 8.383 8.532 -0.149 RESID 169 (K): N 123.209 123.209 124.231 -1.022 RESID 169 (K): HA 4.146 4.146 4.014 0.132 RESID 169 (K): C 178.320 178.320 178.170 0.150 RESID 169 (K): CA 58.378 58.378 58.646 -0.268 RESID 169 (K): CB 32.556 32.556 32.615 -0.059 RESID 169 (K): H 8.409 8.409 8.577 -0.168 RESID 170 (E): N 120.540 120.540 119.947 0.593 RESID 170 (E): HA 4.152 4.152 4.151 0.002 RESID 170 (E): C 178.163 178.163 178.638 -0.475 RESID 170 (E): CA 58.318 58.318 58.834 -0.516 RESID 170 (E): CB 29.525 29.525 29.053 0.472 RESID 170 (E): H 8.351 8.351 7.968 0.383 RESID 171 (A): N 123.622 123.622 122.093 1.529 RESID 171 (A): HA 4.165 4.165 4.044 0.121 RESID 171 (A): C 180.021 180.021 179.507 0.514 RESID 171 (A): CA 54.356 54.356 55.098 -0.742 RESID 171 (A): CB 18.497 18.497 17.976 0.521 RESID 171 (A): H 8.124 8.124 9.030 -0.906 RESID 172 (A): N 121.918 121.918 120.964 0.954 RESID 172 (A): HA 4.105 4.105 3.911 0.194 RESID 172 (A): C 179.820 179.820 179.817 0.003 RESID 172 (A): CA 54.824 54.824 54.946 -0.121 RESID 172 (A): CB 18.568 18.568 18.409 0.159 RESID 172 (A): H 8.252 8.252 7.639 0.613 RESID 173 (Q): N 118.383 118.383 118.547 -0.164 RESID 173 (Q): HA 4.152 4.152 4.039 0.113 RESID 173 (Q): C 178.230 178.230 178.850 -0.620 RESID 173 (Q): CA 58.251 58.251 58.753 -0.502 RESID 173 (Q): CB 28.396 28.396 28.811 -0.415 RESID 173 (Q): H 8.105 8.105 7.502 0.603 RESID 174 (L): N 121.050 121.050 119.811 1.239 RESID 174 (L): HA 4.204 4.204 3.976 0.228 RESID 174 (L): C 179.014 179.014 178.988 0.026 RESID 174 (L): CA 57.313 57.313 57.880 -0.567 RESID 174 (L): CB 41.732 41.732 41.654 0.078 RESID 174 (L): H 7.919 7.919 8.733 -0.814 RESID 175 (R): N 120.404 120.404 117.929 2.475 RESID 175 (R): HA 4.051 4.051 4.064 -0.013 RESID 175 (R): C 178.163 178.163 178.215 -0.052 RESID 175 (R): CA 59.182 59.182 58.970 0.212 RESID 175 (R): CB 30.196 30.196 29.525 0.671 RESID 175 (R): H 8.017 8.017 8.498 -0.481 RESID 176 (E): N 119.151 119.151 121.262 -2.111 RESID 176 (E): HA 4.065 4.065 4.077 -0.012 RESID 176 (E): C 178.828 178.828 178.777 0.051 RESID 176 (E): CA 58.803 58.803 59.591 -0.788 RESID 176 (E): CB 29.940 29.940 29.486 0.454 RESID 176 (E): H 8.144 8.144 8.028 0.116 RESID 177 (E): N 120.445 120.445 118.761 1.684 RESID 177 (E): HA 4.139 4.139 4.065 0.074 RESID 177 (E): C 178.566 178.566 179.069 -0.503 RESID 177 (E): CA 58.903 58.903 59.218 -0.315 RESID 177 (E): CB 29.559 29.559 29.273 0.286 RESID 177 (E): H 8.156 8.156 8.370 -0.214 RESID 178 (R): N 120.130 120.130 120.627 -0.497 RESID 178 (R): HA 4.126 4.126 4.213 -0.087 RESID 178 (R): C 178.656 178.656 178.733 -0.077 RESID 178 (R): CA 58.903 58.903 59.506 -0.603 RESID 178 (R): CB 29.559 29.559 30.156 -0.597 RESID 178 (R): H 8.158 8.158 7.926 0.232 RESID 179 (L): N 120.150 120.150 119.147 1.003 RESID 179 (L): HA 4.193 4.193 3.954 0.239 RESID 179 (L): C 179.350 179.350 179.447 -0.097 RESID 179 (L): CA 57.361 57.361 57.702 -0.341 RESID 179 (L): CB 41.831 41.831 41.514 0.317 RESID 179 (L): H 8.077 8.077 8.167 -0.090 RESID 180 (R): N 120.794 120.794 118.903 1.891 RESID 180 (R): HA 4.164 4.164 3.938 0.226 RESID 180 (R): C 178.202 178.202 178.913 -0.711 RESID 180 (R): CA 58.243 58.243 60.019 -1.776 RESID 180 (R): CB 30.176 30.176 29.974 0.202 RESID 180 (R): H 8.013 8.013 8.195 -0.182 RESID 181 (Q): N 119.140 119.140 118.826 0.314 RESID 181 (Q): HA 4.149 4.149 4.061 0.088 RESID 181 (Q): C 177.603 177.603 178.927 -1.324 RESID 181 (Q): CA 57.776 57.776 58.988 -1.212 RESID 181 (Q): CB 29.926 29.926 28.844 1.082 RESID 181 (Q): H 8.143 8.143 8.086 0.057 RESID 182 (Y): N 120.122 120.122 119.093 1.029 RESID 182 (Y): HA 4.432 4.432 4.174 0.258 RESID 182 (Y): C 176.839 176.839 176.523 0.316 RESID 182 (Y): CA 59.567 59.567 61.350 -1.784 RESID 182 (Y): CB 38.411 38.411 38.082 0.329 RESID 182 (Y): H 8.099 8.099 8.847 -0.748 RESID 183 (A): N 123.102 123.102 119.316 3.786 RESID 183 (A): HA 4.145 4.145 4.266 -0.121 RESID 183 (A): C 179.059 179.059 178.620 0.439 RESID 183 (A): CA 53.922 53.922 53.771 0.151 RESID 183 (A): CB 18.804 18.804 19.239 -0.435 RESID 183 (A): H 8.037 8.037 7.519 0.518 RESID 184 (E): N 119.151 119.151 116.889 2.262 RESID 184 (E): HA 4.136 4.136 4.172 -0.036 RESID 184 (E): C 177.626 177.626 178.496 -0.870 RESID 184 (E): CA 57.818 57.818 58.063 -0.245 RESID 184 (E): CB 30.045 30.045 29.953 0.092 RESID 184 (E): H 8.142 8.142 7.888 0.254 RESID 185 (K): N 120.890 120.890 118.522 2.368 RESID 185 (K): HA 4.171 4.171 4.314 -0.143 RESID 185 (K): C 177.470 177.470 176.896 0.574 RESID 185 (K): CA 58.602 58.602 56.877 1.725 RESID 185 (K): CB 32.826 32.826 33.212 -0.386 RESID 185 (K): H 8.017 8.017 8.198 -0.181 RESID 186 (K): N 120.890 120.890 118.691 2.199 RESID 186 (K): HA 4.191 4.191 4.436 -0.245 RESID 186 (K): C 176.653 176.653 174.612 2.041 RESID 186 (K): CA 57.625 57.625 55.223 2.402 RESID 186 (K): CB 32.767 32.767 35.322 -2.555 RESID 186 (K): H 8.018 8.018 7.463 0.555 RESID 187 (A): N 123.740 123.740 122.387 1.353 RESID 187 (A): HA 4.257 4.257 4.717 -0.460 RESID 187 (A): C 177.670 177.670 176.602 1.068 RESID 187 (A): CA 52.582 52.582 51.217 1.365 RESID 187 (A): CB 19.211 19.211 20.756 -1.545 RESID 187 (A): H 7.979 7.979 8.276 -0.297 RESID 188 (K): N 120.535 120.535 120.506 0.029 RESID 188 (K): HA 4.283 4.283 4.225 0.058 RESID 188 (K): C 176.390 176.390 176.448 -0.058 RESID 188 (K): CA 56.275 56.275 57.250 -0.975 RESID 188 (K): CB 33.110 33.110 32.665 0.445 RESID 188 (K): H 8.086 8.086 8.352 -0.266 RESID 189 (K): N 124.424 124.424 119.875 4.549 RESID 189 (K): HA 4.582 4.582 4.220 0.362 RESID 189 (K): C 174.468 174.468 174.559 -0.091 RESID 189 (K): CA 54.310 54.310 55.970 -1.660 RESID 189 (K): CB 32.637 32.637 31.854 0.783 RESID 189 (K): H 8.273 8.273 8.032 0.241 RESID 190 (P): HA 4.391 4.391 4.335 0.056 RESID 190 (P): C 176.462 176.462 176.181 0.281 RESID 190 (P): CA 63.020 63.020 63.276 -0.257 RESID 190 (P): CB 32.070 32.070 31.945 0.125 RESID 191 (A): N 124.610 124.610 120.784 3.826 RESID 191 (A): HA 4.287 4.287 4.158 0.129 RESID 191 (A): C 177.538 177.538 176.888 0.650 RESID 191 (A): CA 52.358 52.358 52.092 0.266 RESID 191 (A): CB 19.169 19.169 18.246 0.923 RESID 191 (A): H 8.379 8.379 7.782 0.597 RESID 192 (L): N 122.190 122.190 124.852 -2.662 RESID 192 (L): HA 4.370 4.370 4.285 0.085 RESID 192 (L): C 176.946 176.946 176.440 0.506 RESID 192 (L): CA 54.925 54.925 54.445 0.480 RESID 192 (L): CB 42.356 42.356 41.376 0.980 RESID 192 (L): H 8.213 8.213 8.254 -0.041 RESID 193 (V): N 122.217 122.217 123.672 -1.455 RESID 193 (V): HA 4.118 4.118 4.088 0.030 RESID 193 (V): C 175.141 175.141 175.758 -0.617 RESID 193 (V): CA 61.616 61.616 60.979 0.637 RESID 193 (V): CB 33.329 33.329 32.417 0.912 RESID 193 (V): H 8.098 8.098 7.723 0.375 RESID 194 (A): N 129.928 129.928 129.480 0.448 RESID 194 (A): HA 4.387 4.387 4.226 0.161 RESID 194 (A): C 177.149 177.149 176.022 1.127 RESID 194 (A): CA 52.611 52.611 53.240 -0.629 RESID 194 (A): CB 19.156 19.156 18.975 0.181 RESID 194 (A): H 8.462 8.462 8.811 -0.349 RESID 195 (K): N 123.735 123.735 122.108 1.627 RESID 195 (K): HA 5.477 5.477 5.241 0.236 RESID 195 (K): C 176.417 176.417 175.733 0.684 RESID 195 (K): CA 55.436 55.436 54.793 0.643 RESID 195 (K): CB 37.688 37.688 37.075 0.613 RESID 195 (K): H 8.657 8.657 8.131 0.526 RESID 196 (S): N 115.838 115.838 116.735 -0.897 RESID 196 (S): HA 5.108 5.108 4.711 0.397 RESID 196 (S): C 171.888 171.888 172.599 -0.711 RESID 196 (S): CA 58.247 58.247 57.834 0.413 RESID 196 (S): CB 65.725 65.725 66.206 -0.481 RESID 196 (S): H 8.857 8.857 9.164 -0.307 RESID 197 (S): N 118.057 118.057 120.720 -2.663 RESID 197 (S): HA 5.223 5.223 5.460 -0.237 RESID 197 (S): C 174.114 174.114 172.965 1.149 RESID 197 (S): CA 55.994 55.994 56.247 -0.253 RESID 197 (S): CB 64.110 64.110 63.697 0.413 RESID 197 (S): H 9.135 9.135 8.930 0.205 RESID 198 (I): N 127.665 127.665 127.845 -0.180 RESID 198 (I): HA 4.741 4.741 4.643 0.098 RESID 198 (I): C 173.818 173.818 175.090 -1.272 RESID 198 (I): CA 60.480 60.480 59.929 0.551 RESID 198 (I): CB 40.878 40.878 39.530 1.348 RESID 198 (I): H 9.031 9.031 9.117 -0.086 RESID 199 (L): N 128.945 128.945 129.016 -0.071 RESID 199 (L): HA 5.026 5.026 5.070 -0.044 RESID 199 (L): C 175.234 175.234 175.862 -0.628 RESID 199 (L): CA 53.514 53.514 54.153 -0.639 RESID 199 (L): CB 45.520 45.520 42.307 3.213 RESID 199 (L): H 8.752 8.752 9.142 -0.390 RESID 200 (L): N 127.146 127.146 125.766 1.380 RESID 200 (L): HA 5.038 5.038 4.929 0.109 RESID 200 (L): C 174.581 174.581 175.505 -0.924 RESID 200 (L): CA 54.232 54.232 53.944 0.288 RESID 200 (L): CB 44.702 44.702 44.344 0.357 RESID 200 (L): H 9.350 9.350 8.921 0.429 RESID 201 (D): N 121.528 121.528 122.348 -0.820 RESID 201 (D): HA 5.514 5.514 5.146 0.368 RESID 201 (D): C 175.779 175.779 175.726 0.053 RESID 201 (D): CA 52.503 52.503 52.412 0.091 RESID 201 (D): CB 43.726 43.726 41.401 2.325 RESID 201 (D): H 8.972 8.972 9.000 -0.028 RESID 202 (V): N 125.557 125.557 124.929 0.628 RESID 202 (V): HA 4.536 4.536 4.134 0.402 RESID 202 (V): C 174.736 174.736 174.755 -0.019 RESID 202 (V): CA 61.286 61.286 62.685 -1.399 RESID 202 (V): CB 32.529 32.529 32.265 0.264 RESID 202 (V): H 9.815 9.815 9.140 0.675 RESID 203 (K): N 128.321 128.321 128.645 -0.324 RESID 203 (K): HA 4.818 4.818 4.937 -0.119 RESID 203 (K): C 174.191 174.191 174.089 0.102 RESID 203 (K): CA 53.757 53.757 52.508 1.250 RESID 203 (K): CB 32.670 32.670 35.901 -3.231 RESID 203 (K): H 8.752 8.752 8.708 0.044 RESID 204 (P): HA 5.454 5.454 4.662 0.792 RESID 204 (P): C 176.677 176.677 176.718 -0.041 RESID 204 (P): CA 61.390 61.390 62.406 -1.016 RESID 204 (P): CB 33.920 33.920 32.661 1.259 RESID 205 (W): N 117.327 117.327 119.812 -2.485 RESID 205 (W): HA 4.269 4.269 4.770 -0.501 RESID 205 (W): C 176.697 176.697 177.079 -0.382 RESID 205 (W): CA 60.695 60.695 58.705 1.990 RESID 205 (W): CB 30.586 30.586 30.317 0.269 RESID 205 (W): H 6.870 6.870 8.767 -1.897 RESID 206 (D): N 113.231 113.231 116.973 -3.742 RESID 206 (D): HA 4.605 4.605 4.897 -0.292 RESID 206 (D): C 175.608 175.608 176.470 -0.862 RESID 206 (D): CA 54.141 54.141 52.864 1.277 RESID 206 (D): CB 41.312 41.312 42.369 -1.057 RESID 206 (D): H 8.165 8.165 8.211 -0.046 RESID 207 (D): N 115.430 115.430 118.893 -3.463 RESID 207 (D): HA 4.351 4.351 4.457 -0.106 RESID 207 (D): C 176.230 176.230 177.048 -0.818 RESID 207 (D): CA 55.425 55.425 56.949 -1.524 RESID 207 (D): CB 40.016 40.016 40.905 -0.889 RESID 207 (D): H 8.868 8.868 8.738 0.130 RESID 208 (E): N 120.067 120.067 116.781 3.286 RESID 208 (E): HA 4.442 4.442 4.506 -0.064 RESID 208 (E): C 177.522 177.522 176.310 1.212 RESID 208 (E): CA 55.984 55.984 55.758 0.226 RESID 208 (E): CB 30.494 30.494 30.071 0.423 RESID 208 (E): H 8.776 8.776 8.520 0.256 RESID 209 (T): N 120.588 120.588 117.324 3.264 RESID 209 (T): HA 4.169 4.169 4.288 -0.119 RESID 209 (T): C 174.207 174.207 174.207 0.000 RESID 209 (T): CA 64.722 64.722 64.054 0.668 RESID 209 (T): CB 70.012 70.012 69.511 0.501 RESID 209 (T): H 7.725 7.725 7.365 0.360 RESID 210 (D): N 127.978 127.978 126.292 1.686 RESID 210 (D): HA 4.579 4.579 4.603 -0.024 RESID 210 (D): C 176.339 176.339 177.163 -0.824 RESID 210 (D): CA 54.042 54.042 54.305 -0.263 RESID 210 (D): CB 40.894 40.894 41.274 -0.380 RESID 210 (D): H 9.262 9.262 8.674 0.588 RESID 211 (M): N 125.896 125.896 125.608 0.288 RESID 211 (M): HA 4.590 4.590 4.081 0.509 RESID 211 (M): C 180.433 180.433 177.568 2.865 RESID 211 (M): CA 55.460 55.460 58.753 -3.293 RESID 211 (M): CB 29.162 29.162 32.482 -3.320 RESID 211 (M): H 8.858 8.858 8.498 0.360 RESID 212 (A): N 126.374 126.374 121.731 4.643 RESID 212 (A): HA 4.276 4.276 4.010 0.266 RESID 212 (A): C 181.102 181.102 179.387 1.715 RESID 212 (A): CA 55.227 55.227 55.057 0.170 RESID 212 (A): CB 17.521 17.521 18.093 -0.572 RESID 212 (A): H 8.366 8.366 8.105 0.261 RESID 213 (Q): N 121.014 121.014 118.416 2.598 RESID 213 (Q): HA 3.923 3.923 3.995 -0.072 RESID 213 (Q): C 178.114 178.114 178.167 -0.053 RESID 213 (Q): CA 58.183 58.183 58.272 -0.089 RESID 213 (Q): CB 28.279 28.279 27.935 0.344 RESID 213 (Q): H 7.855 7.855 8.610 -0.755 RESID 214 (L): N 121.166 121.166 122.087 -0.921 RESID 214 (L): HA 3.345 3.345 3.949 -0.604 RESID 214 (L): C 178.005 178.005 179.044 -1.039 RESID 214 (L): CA 60.252 60.252 58.630 1.622 RESID 214 (L): CB 42.517 42.517 41.481 1.036 RESID 214 (L): H 8.192 8.192 7.552 0.640 RESID 215 (E): N 118.687 118.687 119.514 -0.827 RESID 215 (E): HA 3.324 3.324 3.877 -0.553 RESID 215 (E): C 176.604 176.604 178.645 -2.041 RESID 215 (E): CA 60.127 60.127 59.563 0.564 RESID 215 (E): CB 28.297 28.297 29.734 -1.437 RESID 215 (E): H 7.902 7.902 8.186 -0.284 RESID 216 (A): N 120.792 120.792 121.950 -1.158 RESID 216 (A): HA 3.821 3.821 3.884 -0.063 RESID 216 (A): C 181.102 181.102 179.757 1.345 RESID 216 (A): CA 54.941 54.941 55.087 -0.146 RESID 216 (A): CB 17.449 17.449 18.117 -0.668 RESID 216 (A): H 7.763 7.763 8.199 -0.436 RESID 217 (C): N 116.592 116.592 116.232 0.360 RESID 217 (C): HA 3.433 3.433 3.770 -0.337 RESID 217 (C): C 177.522 177.522 177.224 0.298 RESID 217 (C): CA 63.830 63.830 62.813 1.017 RESID 217 (C): CB 24.440 24.440 26.359 -1.919 RESID 217 (C): H 8.002 8.002 7.766 0.236 RESID 218 (V): N 121.495 121.495 120.229 1.266 RESID 218 (V): HA 3.171 3.171 3.868 -0.697 RESID 218 (V): C 175.732 175.732 178.135 -2.403 RESID 218 (V): CA 67.517 67.517 66.131 1.386 RESID 218 (V): CB 31.103 31.103 30.974 0.129 RESID 218 (V): H 7.537 7.537 7.485 0.052 RESID 219 (R): N 112.233 112.233 115.349 -3.116 RESID 219 (R): HA 2.754 2.754 3.382 -0.628 RESID 219 (R): C 176.308 176.308 176.369 -0.061 RESID 219 (R): CA 58.195 58.195 57.210 0.985 RESID 219 (R): CB 29.262 29.262 29.735 -0.473 RESID 219 (R): H 7.839 7.839 7.906 -0.067 RESID 220 (S): N 114.342 114.342 112.429 1.913 RESID 220 (S): HA 4.347 4.347 4.465 -0.118 RESID 220 (S): C 174.752 174.752 174.578 0.174 RESID 220 (S): CA 59.704 59.704 57.686 2.018 RESID 220 (S): CB 63.381 63.381 63.757 -0.376 RESID 220 (S): H 7.469 7.469 7.488 -0.019 RESID 221 (I): N 125.718 125.718 125.384 0.334 RESID 221 (I): HA 4.038 4.038 4.208 -0.170 RESID 221 (I): C 175.405 175.405 174.995 0.410 RESID 221 (I): CA 63.541 63.541 62.101 1.440 RESID 221 (I): CB 38.013 38.013 37.341 0.672 RESID 221 (I): H 7.755 7.755 7.441 0.314 RESID 222 (Q): N 130.962 130.962 128.633 2.329 RESID 222 (Q): HA 4.899 4.899 4.713 0.186 RESID 222 (Q): C 174.549 174.549 174.340 0.209 RESID 222 (Q): CA 54.505 54.505 55.285 -0.780 RESID 222 (Q): CB 30.211 30.211 30.058 0.153 RESID 222 (Q): H 8.553 8.553 8.587 -0.034 RESID 223 (L): N 124.833 124.833 125.746 -0.913 RESID 223 (L): HA 4.599 4.599 4.674 -0.075 RESID 223 (L): C 175.919 175.919 175.410 0.509 RESID 223 (L): CA 53.188 53.188 53.753 -0.565 RESID 223 (L): CB 45.993 45.993 45.943 0.050 RESID 223 (L): H 8.275 8.275 8.299 -0.024 RESID 224 (D): N 123.048 123.048 122.738 0.310 RESID 224 (D): HA 4.354 4.354 4.524 -0.170 RESID 224 (D): C 176.433 176.433 176.631 -0.198 RESID 224 (D): CA 55.873 55.873 55.631 0.242 RESID 224 (D): CB 40.390 40.390 41.025 -0.635 RESID 224 (D): H 8.545 8.545 8.496 0.049 RESID 225 (G): N 111.619 111.619 111.385 0.234 RESID 225 (G): C 172.261 172.261 173.155 -0.894 RESID 225 (G): CA 45.500 45.500 44.938 0.562 RESID 225 (G): H 8.494 8.494 8.798 -0.304 RESID 226 (L): N 121.051 121.051 122.159 -1.108 RESID 226 (L): HA 4.896 4.896 4.988 -0.092 RESID 226 (L): C 175.483 175.483 174.636 0.847 RESID 226 (L): CA 53.933 53.933 53.909 0.024 RESID 226 (L): CB 45.396 45.396 42.046 3.350 RESID 226 (L): H 7.624 7.624 7.409 0.215 RESID 227 (V): N 127.451 127.451 125.201 2.250 RESID 227 (V): HA 4.372 4.372 4.050 0.322 RESID 227 (V): C 176.433 176.433 174.748 1.685 RESID 227 (V): CA 61.598 61.598 59.981 1.617 RESID 227 (V): CB 34.819 34.819 35.062 -0.243 RESID 227 (V): H 8.509 8.509 8.911 -0.402 RESID 228 (W): N 129.260 129.260 124.458 4.802 RESID 228 (W): HA 4.707 4.707 5.003 -0.296 RESID 228 (W): C 177.117 177.117 175.967 1.150 RESID 228 (W): CA 58.314 58.314 56.382 1.932 RESID 228 (W): CB 31.472 31.472 32.748 -1.276 RESID 228 (W): H 8.964 8.964 8.501 0.463 RESID 229 (G): N 114.266 114.266 108.464 5.802 RESID 229 (G): C 173.195 173.195 172.560 0.635 RESID 229 (G): CA 43.825 43.825 44.098 -0.273 RESID 229 (G): H 9.276 9.276 8.631 0.645 RESID 230 (A): N 126.413 126.413 122.378 4.035 RESID 230 (A): HA 4.461 4.461 4.731 -0.270 RESID 230 (A): C 176.697 176.697 176.433 0.264 RESID 230 (A): CA 52.641 52.641 50.976 1.665 RESID 230 (A): CB 20.193 20.193 20.176 0.017 RESID 230 (A): H 8.529 8.529 8.157 0.372 RESID 231 (S): N 112.657 112.657 114.596 -1.939 RESID 231 (S): HA 5.635 5.635 5.745 -0.110 RESID 231 (S): C 173.615 173.615 173.675 -0.060 RESID 231 (S): CA 56.365 56.365 56.413 -0.048 RESID 231 (S): CB 67.268 67.268 66.044 1.224 RESID 231 (S): H 8.749 8.749 8.354 0.395 RESID 232 (K): N 117.242 117.242 120.143 -2.901 RESID 232 (K): HA 4.560 4.560 4.786 -0.226 RESID 232 (K): C 173.989 173.989 174.396 -0.407 RESID 232 (K): CA 55.400 55.400 54.980 0.421 RESID 232 (K): CB 36.194 36.194 35.800 0.394 RESID 232 (K): H 8.878 8.878 8.989 -0.112 RESID 233 (L): N 121.600 121.600 119.626 1.974 RESID 233 (L): HA 5.335 5.335 5.513 -0.178 RESID 233 (L): C 177.491 177.491 175.804 1.687 RESID 233 (L): CA 53.444 53.444 52.989 0.455 RESID 233 (L): CB 42.834 42.834 43.083 -0.249 RESID 233 (L): H 8.563 8.563 8.581 -0.018 RESID 234 (V): N 124.838 124.838 125.443 -0.605 RESID 234 (V): HA 4.645 4.645 4.608 0.037 RESID 234 (V): C 173.901 173.901 174.373 -0.472 RESID 234 (V): CA 59.264 59.264 58.864 0.400 RESID 234 (V): CB 35.101 35.101 33.483 1.618 RESID 234 (V): H 8.943 8.943 9.013 -0.070 RESID 235 (P): HA 4.643 4.643 4.441 0.202 RESID 235 (P): C 177.132 177.132 176.113 1.019 RESID 235 (P): CA 63.699 63.699 63.302 0.397 RESID 235 (P): CB 32.533 32.533 31.719 0.814 RESID 236 (V): N 118.154 118.154 120.954 -2.800 RESID 236 (V): HA 4.445 4.445 4.593 -0.148 RESID 236 (V): C 175.577 175.577 175.830 -0.253 RESID 236 (V): CA 61.591 61.591 61.453 0.138 RESID 236 (V): CB 32.572 32.572 32.816 -0.244 RESID 236 (V): H 8.542 8.542 8.379 0.163 RESID 237 (G): N 110.140 110.140 108.364 1.776 RESID 237 (G): C 174.020 174.020 173.321 0.699 RESID 237 (G): CA 45.031 45.031 44.753 0.278 RESID 237 (G): H 7.768 7.768 7.771 -0.003 RESID 238 (Y): HA 4.225 4.225 4.581 -0.356 RESID 238 (Y): C 176.091 176.091 177.466 -1.375 RESID 238 (Y): CA 59.020 59.020 61.740 -2.720 RESID 238 (Y): CB 35.844 35.844 38.967 -3.123 RESID 239 (G): N 107.953 107.953 105.135 2.818 RESID 239 (G): C 173.911 173.911 173.728 0.183 RESID 239 (G): CA 45.713 45.713 45.249 0.464 RESID 239 (G): H 8.384 8.384 8.095 0.289 RESID 240 (I): N 120.226 120.226 123.185 -2.959 RESID 240 (I): HA 4.164 4.164 4.022 0.142 RESID 240 (I): C 175.701 175.701 174.978 0.723 RESID 240 (I): CA 60.632 60.632 61.759 -1.127 RESID 240 (I): CB 38.904 38.904 38.307 0.597 RESID 240 (I): H 7.760 7.760 8.037 -0.277 RESID 241 (R): N 126.823 126.823 126.001 0.822 RESID 241 (R): HA 5.014 5.014 4.989 0.025 RESID 241 (R): C 174.300 174.300 175.154 -0.854 RESID 241 (R): CA 54.670 54.670 54.366 0.304 RESID 241 (R): CB 32.922 32.922 33.722 -0.800 RESID 241 (R): H 8.808 8.808 8.517 0.291 RESID 242 (K): N 115.451 115.451 119.142 -3.691 RESID 242 (K): HA 4.826 4.826 4.857 -0.031 RESID 242 (K): C 174.347 174.347 174.569 -0.222 RESID 242 (K): CA 53.377 53.377 54.628 -1.251 RESID 242 (K): CB 34.960 34.960 36.330 -1.369 RESID 242 (K): H 8.706 8.706 8.888 -0.182 RESID 243 (L): N 122.960 122.960 125.662 -2.702 RESID 243 (L): HA 4.739 4.739 5.078 -0.339 RESID 243 (L): C 174.347 174.347 174.930 -0.583 RESID 243 (L): CA 54.009 54.009 53.269 0.740 RESID 243 (L): CB 44.167 44.167 43.100 1.067 RESID 243 (L): H 8.622 8.622 9.060 -0.438 RESID 244 (Q): N 129.598 129.598 128.462 1.136 RESID 244 (Q): HA 5.954 5.954 5.273 0.681 RESID 244 (Q): C 174.985 174.985 174.284 0.701 RESID 244 (Q): CA 54.799 54.799 54.545 0.254 RESID 244 (Q): CB 32.411 32.411 30.889 1.522 RESID 244 (Q): H 9.210 9.210 9.179 0.031 RESID 245 (I): N 125.882 125.882 127.844 -1.962 RESID 245 (I): HA 5.099 5.099 4.794 0.305 RESID 245 (I): C 171.419 171.419 173.231 -1.812 RESID 245 (I): CA 59.125 59.125 58.866 0.259 RESID 245 (I): CB 42.751 42.751 42.013 0.738 RESID 245 (I): H 9.487 9.487 9.219 0.268 RESID 246 (Q): N 128.336 128.336 129.819 -1.483 RESID 246 (Q): HA 5.480 5.480 5.077 0.403 RESID 246 (Q): C 175.561 175.561 174.905 0.656 RESID 246 (Q): CA 54.438 54.438 54.433 0.005 RESID 246 (Q): CB 31.554 31.554 30.805 0.749 RESID 246 (Q): H 8.379 8.379 8.874 -0.495 RESID 247 (C): N 116.801 116.801 123.744 -6.943 RESID 247 (C): HA 5.114 5.114 5.276 -0.162 RESID 247 (C): C 172.075 172.075 172.866 -0.791 RESID 247 (C): CA 56.345 56.345 55.180 1.165 RESID 247 (C): CB 32.050 32.050 30.535 1.515 RESID 247 (C): H 9.249 9.249 9.031 0.218 RESID 248 (V): N 120.600 120.600 124.588 -3.988 RESID 248 (V): HA 5.026 5.026 5.215 -0.189 RESID 248 (V): C 176.256 176.256 175.148 1.108 RESID 248 (V): CA 61.248 61.248 61.084 0.164 RESID 248 (V): CB 34.444 34.444 33.147 1.297 RESID 248 (V): H 8.394 8.394 8.897 -0.503 RESID 249 (V): N 119.250 119.250 121.422 -2.172 RESID 249 (V): HA 5.631 5.631 5.276 0.355 RESID 249 (V): C 175.657 175.657 174.632 1.025 RESID 249 (V): CA 57.398 57.398 58.212 -0.814 RESID 249 (V): CB 35.514 35.514 34.972 0.542 RESID 249 (V): H 8.944 8.944 9.026 -0.082 RESID 250 (E): HA 4.708 4.708 4.654 0.054 RESID 250 (E): C 176.890 176.890 176.406 0.484 RESID 250 (E): CA 55.195 55.195 54.850 0.345 RESID 250 (E): CB 29.683 29.683 31.655 -1.972 RESID 251 (D): N 127.976 127.976 128.767 -0.791 RESID 251 (D): HA 4.309 4.309 4.470 -0.161 RESID 251 (D): C 176.900 176.900 177.138 -0.238 RESID 251 (D): CA 57.111 57.111 57.432 -0.321 RESID 251 (D): CB 40.816 40.816 40.943 -0.127 RESID 251 (D): H 8.357 8.357 8.832 -0.475 RESID 252 (D): N 115.190 115.190 117.004 -1.814 RESID 252 (D): HA 4.405 4.405 4.669 -0.264 RESID 252 (D): C 176.293 176.293 176.405 -0.112 RESID 252 (D): CA 55.525 55.525 55.927 -0.402 RESID 252 (D): CB 40.375 40.375 41.177 -0.802 RESID 252 (D): H 9.054 9.054 8.314 0.740 RESID 253 (K): N 117.202 117.202 117.894 -0.692 RESID 253 (K): HA 4.423 4.423 4.504 -0.081 RESID 253 (K): C 176.510 176.510 176.394 0.116 RESID 253 (K): CA 58.155 58.155 56.993 1.162 RESID 253 (K): CB 36.643 36.643 35.763 0.880 RESID 253 (K): H 7.920 7.920 7.802 0.118 RESID 254 (V): N 119.558 119.558 119.437 0.121 RESID 254 (V): HA 4.205 4.205 4.252 -0.047 RESID 254 (V): C 173.398 173.398 175.084 -1.686 RESID 254 (V): CA 62.024 62.024 60.639 1.385 RESID 254 (V): CB 35.209 35.209 34.185 1.024 RESID 254 (V): H 7.850 7.850 8.318 -0.468 RESID 255 (G): N 111.966 111.966 111.494 0.472 RESID 255 (G): C 174.736 174.736 175.604 -0.868 RESID 255 (G): CA 43.332 43.332 43.813 -0.481 RESID 255 (G): H 7.421 7.421 8.363 -0.942 RESID 256 (T): N 111.192 111.192 112.192 -1.000 RESID 256 (T): HA 3.714 3.714 4.123 -0.409 RESID 256 (T): C 174.767 174.767 175.686 -0.919 RESID 256 (T): CA 65.953 65.953 64.989 0.964 RESID 256 (T): CB 67.216 67.216 68.729 -1.513 RESID 256 (T): H 8.683 8.683 8.403 0.280 RESID 257 (D): N 121.124 121.124 122.359 -1.235 RESID 257 (D): HA 4.351 4.351 4.388 -0.037 RESID 257 (D): C 178.425 178.425 178.587 -0.162 RESID 257 (D): CA 57.268 57.268 57.627 -0.359 RESID 257 (D): CB 39.437 39.437 40.276 -0.839 RESID 257 (D): H 8.517 8.517 8.690 -0.173 RESID 258 (L): N 123.141 123.141 118.515 4.626 RESID 258 (L): HA 4.270 4.270 4.106 0.164 RESID 258 (L): C 178.425 178.425 178.996 -0.571 RESID 258 (L): CA 57.470 57.470 58.230 -0.760 RESID 258 (L): CB 41.854 41.854 40.745 1.109 RESID 258 (L): H 7.607 7.607 7.513 0.094 RESID 259 (L): N 117.391 117.391 116.507 0.884 RESID 259 (L): HA 3.896 3.896 4.147 -0.251 RESID 259 (L): C 178.456 178.456 178.786 -0.330 RESID 259 (L): CA 58.170 58.170 58.097 0.073 RESID 259 (L): CB 42.297 42.297 40.728 1.569 RESID 259 (L): H 7.468 7.468 7.450 0.018 RESID 260 (E): N 116.897 116.897 120.768 -3.871 RESID 260 (E): HA 3.723 3.723 3.984 -0.261 RESID 260 (E): C 179.172 179.172 179.553 -0.381 RESID 260 (E): CA 61.116 61.116 59.905 1.211 RESID 260 (E): CB 29.643 29.643 29.335 0.308 RESID 260 (E): H 8.263 8.263 8.762 -0.499 RESID 261 (E): N 120.890 120.890 119.384 1.506 RESID 261 (E): HA 3.897 3.897 4.133 -0.236 RESID 261 (E): C 178.773 178.773 179.136 -0.363 RESID 261 (E): CA 59.584 59.584 58.986 0.598 RESID 261 (E): CB 29.851 29.851 29.703 0.148 RESID 261 (E): H 8.040 8.040 8.378 -0.338 RESID 262 (E): N 116.104 116.104 119.271 -3.167 RESID 262 (E): HA 4.046 4.046 3.841 0.205 RESID 262 (E): C 178.814 178.814 178.996 -0.182 RESID 262 (E): CA 58.733 58.733 58.795 -0.062 RESID 262 (E): CB 29.689 29.689 29.281 0.408 RESID 262 (E): H 8.415 8.415 8.070 0.345 RESID 263 (I): N 118.064 118.064 118.701 -0.637 RESID 263 (I): HA 4.014 4.014 3.994 0.020 RESID 263 (I): C 177.631 177.631 177.661 -0.030 RESID 263 (I): CA 65.569 65.569 65.084 0.485 RESID 263 (I): CB 39.009 39.009 37.771 1.238 RESID 263 (I): H 8.261 8.261 8.081 0.180 RESID 264 (T): N 108.088 108.088 111.859 -3.771 RESID 264 (T): HA 3.740 3.740 4.281 -0.541 RESID 264 (T): C 176.044 176.044 175.508 0.536 RESID 264 (T): CA 65.209 65.209 64.912 0.297 RESID 264 (T): CB 69.049 69.049 68.622 0.427 RESID 264 (T): H 8.099 8.099 8.165 -0.066 RESID 265 (K): N 119.548 119.548 120.376 -0.828 RESID 265 (K): HA 4.169 4.169 4.252 -0.083 RESID 265 (K): C 178.830 178.830 178.374 0.456 RESID 265 (K): CA 58.679 58.679 58.466 0.213 RESID 265 (K): CB 32.065 32.065 32.752 -0.687 RESID 265 (K): H 7.062 7.062 7.117 -0.055 RESID 266 (F): N 121.515 121.515 119.407 2.108 RESID 266 (F): HA 5.099 5.099 4.544 0.555 RESID 266 (F): C 177.631 177.631 177.453 0.178 RESID 266 (F): CA 57.655 57.655 57.715 -0.060 RESID 266 (F): CB 35.356 35.356 37.802 -2.446 RESID 266 (F): H 7.418 7.418 7.936 -0.518 RESID 267 (E): N 122.420 122.420 119.506 2.914 RESID 267 (E): HA 4.509 4.509 4.257 0.252 RESID 267 (E): C 177.662 177.662 178.176 -0.514 RESID 267 (E): CA 58.743 58.743 58.908 -0.165 RESID 267 (E): CB 30.502 30.502 28.659 1.843 RESID 267 (E): H 8.042 8.042 7.933 0.109 RESID 268 (E): N 119.800 119.800 118.043 1.757 RESID 268 (E): HA 4.005 4.005 4.273 -0.268 RESID 268 (E): C 176.713 176.713 177.482 -0.769 RESID 268 (E): CA 58.770 58.770 58.244 0.526 RESID 268 (E): CB 28.755 28.755 29.114 -0.359 RESID 268 (E): H 9.408 9.408 7.869 1.539 RESID 269 (H): N 113.028 113.028 114.907 -1.879 RESID 269 (H): HA 5.117 5.117 4.945 0.172 RESID 269 (H): C 173.958 173.958 173.992 -0.034 RESID 269 (H): CA 57.551 57.551 56.712 0.838 RESID 269 (H): CB 35.223 35.223 32.759 2.464 RESID 269 (H): H 7.479 7.479 8.442 -0.963 RESID 270 (V): N 116.766 116.766 119.127 -2.361 RESID 270 (V): HA 3.596 3.596 4.214 -0.618 RESID 270 (V): C 173.273 173.273 174.986 -1.713 RESID 270 (V): CA 62.967 62.967 61.612 1.355 RESID 270 (V): CB 33.871 33.871 33.479 0.392 RESID 270 (V): H 8.107 8.107 7.630 0.477 RESID 271 (Q): N 126.360 126.360 127.362 -1.002 RESID 271 (Q): HA 2.784 2.784 3.031 -0.247 RESID 271 (Q): C 175.779 175.779 175.618 0.161 RESID 271 (Q): CA 56.392 56.392 56.547 -0.155 RESID 271 (Q): CB 28.853 28.853 29.614 -0.761 RESID 271 (Q): H 8.516 8.516 8.822 -0.306 RESID 272 (S): N 109.030 109.030 113.400 -4.370 RESID 272 (S): HA 4.405 4.405 4.654 -0.249 RESID 272 (S): C 171.294 171.294 172.449 -1.155 RESID 272 (S): CA 57.837 57.837 57.420 0.417 RESID 272 (S): CB 65.344 65.344 67.490 -2.147 RESID 272 (S): H 7.348 7.348 7.565 -0.217 RESID 273 (V): N 119.322 119.322 125.238 -5.916 RESID 273 (V): HA 5.023 5.023 4.301 0.722 RESID 273 (V): C 172.977 172.977 175.246 -2.269 RESID 273 (V): CA 60.101 60.101 61.606 -1.505 RESID 273 (V): CB 35.269 35.269 32.740 2.529 RESID 273 (V): H 8.598 8.598 8.752 -0.154 RESID 274 (D): N 124.380 124.380 128.495 -4.115 RESID 274 (D): HA 5.090 5.090 4.898 0.192 RESID 274 (D): C 174.814 174.814 174.964 -0.150 RESID 274 (D): CA 52.566 52.566 53.152 -0.586 RESID 274 (D): CB 45.145 45.145 44.834 0.311 RESID 274 (D): H 8.906 8.906 8.592 0.314 RESID 275 (I): N 122.948 122.948 121.160 1.788 RESID 275 (I): HA 4.218 4.218 4.237 -0.019 RESID 275 (I): C 175.328 175.328 176.364 -1.036 RESID 275 (I): CA 60.650 60.650 60.101 0.549 RESID 275 (I): CB 36.145 36.145 37.565 -1.419 RESID 275 (I): H 8.912 8.912 8.552 0.360 RESID 276 (A): N 133.690 133.690 131.969 1.721 RESID 276 (A): HA 4.323 4.323 4.323 0.000 RESID 276 (A): C 177.974 177.974 176.876 1.098 RESID 276 (A): CA 53.568 53.568 52.907 0.661 RESID 276 (A): CB 19.325 19.325 20.092 -0.767 RESID 276 (A): H 9.008 9.008 8.908 0.100 RESID 277 (A): N 118.383 118.383 118.393 -0.010 RESID 277 (A): HA 4.505 4.505 4.488 0.017 RESID 277 (A): C 174.892 174.892 174.306 0.586 RESID 277 (A): CA 52.726 52.726 51.968 0.758 RESID 277 (A): CB 21.783 21.783 20.632 1.151 RESID 277 (A): H 7.991 7.991 7.562 0.429 RESID 278 (F): N 122.104 122.104 123.280 -1.176 RESID 278 (F): HA 5.132 5.132 5.030 0.102 RESID 278 (F): C 173.966 173.966 174.063 -0.097 RESID 278 (F): CA 57.350 57.350 57.049 0.301 RESID 278 (F): CB 41.331 41.331 41.319 0.013 RESID 278 (F): H 8.426 8.426 8.616 -0.190 RESID 279 (N): N 123.277 123.277 126.979 -3.702 RESID 279 (N): HA 5.017 5.017 4.929 0.088 RESID 279 (N): C 173.335 173.335 173.338 -0.003 RESID 279 (N): CA 52.589 52.589 52.270 0.320 RESID 279 (N): CB 42.676 42.676 42.508 0.168 RESID 279 (N): H 8.729 8.729 8.565 0.164 RESID 280 (K): N 123.692 123.692 122.877 0.815 RESID 280 (K): HA 4.551 4.551 4.226 0.325 RESID 280 (K): C 176.417 176.417 175.697 0.720 RESID 280 (K): CA 56.797 56.797 55.867 0.930 RESID 280 (K): CB 32.487 32.487 33.617 -1.130 RESID 280 (K): H 8.636 8.636 8.325 0.310 N HA C CA CB H RESID 151 (G): 4.767 ----- 1.602 0.850 ----- 0.823 RESID 152 (S): 0.057 -0.140 -0.218 0.778 1.093 -0.144 RESID 153 (E): -0.498 0.225 -1.054 -0.837 -0.186 0.638 RESID 154 (D): 2.880 0.355 0.255 -1.679 1.046 -0.338 RESID 155 (D): -3.485 -0.037 1.065 -0.500 0.230 0.111 RESID 156 (D): -2.120 0.001 1.062 1.208 -1.523 0.469 RESID 157 (I): -2.330 -0.056 1.041 2.088 2.799 -0.229 RESID 158 (D): -3.332 0.327 0.202 -0.556 0.965 0.017 RESID 159 (L): 2.865 0.311 0.065 -0.656 0.925 -0.483 RESID 160 (F): 2.355 0.614 0.288 -2.937 1.097 0.768 RESID 161 (G): 1.933 ----- 0.521 1.178 ----- 0.363 RESID 162 (S): -1.418 -0.041 -0.662 0.490 -0.049 0.040 RESID 163 (D): 0.853 0.143 0.796 0.641 1.947 -0.044 RESID 164 (N): -2.779 -0.099 0.225 0.316 -1.257 0.294 RESID 165 (E): -1.414 -0.022 0.768 1.193 -0.283 -0.016 RESID 166 (E): -0.237 0.084 0.493 0.516 0.351 -0.174 RESID 167 (E): -3.206 -0.040 0.750 0.128 0.240 -0.123 RESID 168 (D): -0.912 0.164 0.446 0.027 -0.158 -0.149 RESID 169 (K): -1.022 0.132 0.150 -0.268 -0.059 -0.168 RESID 170 (E): 0.593 0.002 -0.475 -0.516 0.472 0.383 RESID 171 (A): 1.529 0.121 0.514 -0.742 0.521 -0.906 RESID 172 (A): 0.954 0.194 0.003 -0.121 0.159 0.613 RESID 173 (Q): -0.164 0.113 -0.620 -0.502 -0.415 0.603 RESID 174 (L): 1.239 0.228 0.026 -0.567 0.078 -0.814 RESID 175 (R): 2.475 -0.013 -0.052 0.212 0.671 -0.481 RESID 176 (E): -2.111 -0.012 0.051 -0.788 0.454 0.116 RESID 177 (E): 1.684 0.074 -0.503 -0.315 0.286 -0.214 RESID 178 (R): -0.497 -0.087 -0.077 -0.603 -0.597 0.232 RESID 179 (L): 1.003 0.239 -0.097 -0.341 0.317 -0.090 RESID 180 (R): 1.891 0.226 -0.711 -1.776 0.202 -0.182 RESID 181 (Q): 0.314 0.088 -1.324 -1.212 1.082 0.057 RESID 182 (Y): 1.029 0.258 0.316 -1.784 0.329 -0.748 RESID 183 (A): 3.786 -0.121 0.439 0.151 -0.435 0.518 RESID 184 (E): 2.262 -0.036 -0.870 -0.245 0.092 0.254 RESID 185 (K): 2.368 -0.143 0.574 1.725 -0.386 -0.181 RESID 186 (K): 2.199 -0.245 2.041 2.402 -2.555 0.555 RESID 187 (A): 1.353 -0.460 1.068 1.365 -1.545 -0.297 RESID 188 (K): 0.029 0.058 -0.058 -0.975 0.445 -0.266 RESID 189 (K): 4.549 0.362 -0.091 -1.660 0.783 0.241 RESID 190 (P): ----- 0.056 0.281 -0.257 0.125 ----- RESID 191 (A): 3.826 0.129 0.650 0.266 0.923 0.597 RESID 192 (L): -2.662 0.085 0.506 0.480 0.980 -0.041 RESID 193 (V): -1.455 0.030 -0.617 0.637 0.912 0.375 RESID 194 (A): 0.448 0.161 1.127 -0.629 0.181 -0.349 RESID 195 (K): 1.627 0.236 0.684 0.643 0.613 0.526 RESID 196 (S): -0.897 0.397 -0.711 0.413 -0.481 -0.307 RESID 197 (S): -2.663 -0.237 1.149 -0.253 0.413 0.205 RESID 198 (I): -0.180 0.098 -1.272 0.551 1.348 -0.086 RESID 199 (L): -0.071 -0.044 -0.628 -0.639 3.213 -0.390 RESID 200 (L): 1.380 0.109 -0.924 0.288 0.357 0.429 RESID 201 (D): -0.820 0.368 0.053 0.091 2.325 -0.028 RESID 202 (V): 0.628 0.402 -0.019 -1.399 0.264 0.675 RESID 203 (K): -0.324 -0.119 0.102 1.250 -3.231 0.044 RESID 204 (P): ----- 0.792 -0.041 -1.016 1.259 ----- RESID 205 (W): -2.485 -0.501 -0.382 1.990 0.269 -1.897 RESID 206 (D): -3.742 -0.292 -0.862 1.277 -1.057 -0.046 RESID 207 (D): -3.463 -0.106 -0.818 -1.524 -0.889 0.130 RESID 208 (E): 3.286 -0.064 1.212 0.226 0.423 0.256 RESID 209 (T): 3.264 -0.119 0.000 0.668 0.501 0.360 RESID 210 (D): 1.686 -0.024 -0.824 -0.263 -0.380 0.588 RESID 211 (M): 0.288 0.509 2.865 -3.293 -3.320 0.360 RESID 212 (A): 4.643 0.266 1.715 0.170 -0.572 0.261 RESID 213 (Q): 2.598 -0.072 -0.053 -0.089 0.344 -0.755 RESID 214 (L): -0.921 -0.604 -1.039 1.622 1.036 0.640 RESID 215 (E): -0.827 -0.553 -2.041 0.564 -1.437 -0.284 RESID 216 (A): -1.158 -0.063 1.345 -0.146 -0.668 -0.436 RESID 217 (C): 0.360 -0.337 0.298 1.017 -1.919 0.236 RESID 218 (V): 1.266 -0.697 -2.403 1.386 0.129 0.052 RESID 219 (R): -3.116 -0.628 -0.061 0.985 -0.473 -0.067 RESID 220 (S): 1.913 -0.118 0.174 2.018 -0.376 -0.019 RESID 221 (I): 0.334 -0.170 0.410 1.440 0.672 0.314 RESID 222 (Q): 2.329 0.186 0.209 -0.780 0.153 -0.034 RESID 223 (L): -0.913 -0.075 0.509 -0.565 0.050 -0.024 RESID 224 (D): 0.310 -0.170 -0.198 0.242 -0.635 0.049 RESID 225 (G): 0.234 ----- -0.894 0.562 ----- -0.304 RESID 226 (L): -1.108 -0.092 0.847 0.024 3.350 0.215 RESID 227 (V): 2.250 0.322 1.685 1.617 -0.243 -0.402 RESID 228 (W): 4.802 -0.296 1.150 1.932 -1.276 0.463 RESID 229 (G): 5.802 ----- 0.635 -0.273 ----- 0.645 RESID 230 (A): 4.035 -0.270 0.264 1.665 0.017 0.372 RESID 231 (S): -1.939 -0.110 -0.060 -0.048 1.224 0.395 RESID 232 (K): -2.901 -0.226 -0.407 0.421 0.394 -0.112 RESID 233 (L): 1.974 -0.178 1.687 0.455 -0.249 -0.018 RESID 234 (V): -0.605 0.037 -0.472 0.400 1.618 -0.070 RESID 235 (P): ----- 0.202 1.019 0.397 0.814 ----- RESID 236 (V): -2.800 -0.148 -0.253 0.138 -0.244 0.163 RESID 237 (G): 1.776 ----- 0.699 0.278 ----- -0.003 RESID 238 (Y): ----- -0.356 -1.375 -2.720 -3.123 ----- RESID 239 (G): 2.818 ----- 0.183 0.464 ----- 0.289 RESID 240 (I): -2.959 0.142 0.723 -1.127 0.597 -0.277 RESID 241 (R): 0.822 0.025 -0.854 0.304 -0.800 0.291 RESID 242 (K): -3.691 -0.031 -0.222 -1.251 -1.369 -0.182 RESID 243 (L): -2.702 -0.339 -0.583 0.740 1.067 -0.438 RESID 244 (Q): 1.136 0.681 0.701 0.254 1.522 0.031 RESID 245 (I): -1.962 0.305 -1.812 0.259 0.738 0.268 RESID 246 (Q): -1.483 0.403 0.656 0.005 0.749 -0.495 RESID 247 (C): -6.943 -0.162 -0.791 1.165 1.515 0.218 RESID 248 (V): -3.988 -0.189 1.108 0.164 1.297 -0.503 RESID 249 (V): -2.172 0.355 1.025 -0.814 0.542 -0.082 RESID 250 (E): ----- 0.054 0.484 0.345 -1.972 ----- RESID 251 (D): -0.791 -0.161 -0.238 -0.321 -0.127 -0.475 RESID 252 (D): -1.814 -0.264 -0.112 -0.402 -0.802 0.740 RESID 253 (K): -0.692 -0.081 0.116 1.162 0.880 0.118 RESID 254 (V): 0.121 -0.047 -1.686 1.385 1.024 -0.468 RESID 255 (G): 0.472 ----- -0.868 -0.481 ----- -0.942 RESID 256 (T): -1.000 -0.409 -0.919 0.964 -1.513 0.280 RESID 257 (D): -1.235 -0.037 -0.162 -0.359 -0.839 -0.173 RESID 258 (L): 4.626 0.164 -0.571 -0.760 1.109 0.094 RESID 259 (L): 0.884 -0.251 -0.330 0.073 1.569 0.018 RESID 260 (E): -3.871 -0.261 -0.381 1.211 0.308 -0.499 RESID 261 (E): 1.506 -0.236 -0.363 0.598 0.148 -0.338 RESID 262 (E): -3.167 0.205 -0.182 -0.062 0.408 0.345 RESID 263 (I): -0.637 0.020 -0.030 0.485 1.238 0.180 RESID 264 (T): -3.771 -0.541 0.536 0.297 0.427 -0.066 RESID 265 (K): -0.828 -0.083 0.456 0.213 -0.687 -0.055 RESID 266 (F): 2.108 0.555 0.178 -0.060 -2.446 -0.518 RESID 267 (E): 2.914 0.252 -0.514 -0.165 1.843 0.109 RESID 268 (E): 1.757 -0.268 -0.769 0.526 -0.359 1.539 RESID 269 (H): -1.879 0.172 -0.034 0.838 2.464 -0.963 RESID 270 (V): -2.361 -0.618 -1.713 1.355 0.392 0.477 RESID 271 (Q): -1.002 -0.247 0.161 -0.155 -0.761 -0.306 RESID 272 (S): -4.370 -0.249 -1.155 0.417 -2.147 -0.217 RESID 273 (V): -5.916 0.722 -2.269 -1.505 2.529 -0.154 RESID 274 (D): -4.115 0.192 -0.150 -0.586 0.311 0.314 RESID 275 (I): 1.788 -0.019 -1.036 0.549 -1.419 0.360 RESID 276 (A): 1.721 0.000 1.098 0.661 -0.767 0.100 RESID 277 (A): -0.010 0.017 0.586 0.758 1.151 0.429 RESID 278 (F): -1.176 0.102 -0.097 0.301 0.013 -0.190 RESID 279 (N): -3.702 0.088 -0.003 0.320 0.168 0.164 RESID 280 (K): 0.815 0.325 0.720 0.930 -1.130 0.310 DATA CS_STAT_INFO N RMS: 2.438 ppm Count: 125 Average Difference: 0.074 +/- 2.446 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 138 Average Difference: -0.011 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.865 ppm Count: 131 Average Difference: -0.034 +/- 0.867 ppm DATA CS_STAT_INFO CA RMS: 0.993 ppm Count: 131 Average Difference: -0.131 +/- 0.988 ppm DATA CS_STAT_INFO CB RMS: 1.198 ppm Count: 124 Average Difference: -0.137 +/- 1.195 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 125 Average Difference: -0.024 +/- 0.438 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.487 4.487 4.555 -0.068 RESID 150 (P): C 177.579 177.579 177.302 0.277 RESID 150 (P): CA 63.584 63.584 63.286 0.298 RESID 150 (P): CB 32.169 32.169 31.825 0.344 RESID 151 (G): N 111.196 111.196 110.340 0.856 RESID 151 (G): C 174.909 174.909 174.031 0.878 RESID 151 (G): CA 45.352 45.352 44.517 0.835 RESID 151 (G): H 8.773 8.773 8.229 0.544 RESID 152 (S): N 115.921 115.921 115.939 -0.018 RESID 152 (S): HA 4.517 4.517 4.580 -0.063 RESID 152 (S): C 174.334 174.334 174.236 0.098 RESID 152 (S): CA 58.311 58.311 58.341 -0.030 RESID 152 (S): CB 64.010 64.010 64.233 -0.223 RESID 152 (S): H 8.244 8.244 8.116 0.128 RESID 153 (E): N 122.697 122.697 126.260 -3.563 RESID 153 (E): HA 4.322 4.322 4.547 -0.225 RESID 153 (E): C 176.551 176.551 175.628 0.923 RESID 153 (E): CA 57.108 57.108 54.930 2.178 RESID 153 (E): CB 29.866 29.866 31.149 -1.283 RESID 153 (E): H 8.722 8.722 8.537 0.185 RESID 154 (D): N 120.310 120.310 122.274 -1.964 RESID 154 (D): HA 4.592 4.592 4.645 -0.053 RESID 154 (D): C 176.081 176.081 174.852 1.229 RESID 154 (D): CA 54.642 54.642 53.454 1.188 RESID 154 (D): CB 41.253 41.253 39.969 1.284 RESID 154 (D): H 8.261 8.261 8.461 -0.200 RESID 155 (D): N 120.450 120.450 121.138 -0.688 RESID 155 (D): HA 4.593 4.593 4.685 -0.092 RESID 155 (D): C 176.088 176.088 175.694 0.394 RESID 155 (D): CA 54.520 54.520 53.966 0.554 RESID 155 (D): CB 41.095 41.095 41.992 -0.897 RESID 155 (D): H 8.160 8.160 7.834 0.326 RESID 156 (D): N 120.662 120.662 121.416 -0.754 RESID 156 (D): HA 4.596 4.596 4.705 -0.109 RESID 156 (D): C 176.305 176.305 175.660 0.645 RESID 156 (D): CA 54.566 54.566 53.717 0.849 RESID 156 (D): CB 41.200 41.200 42.596 -1.396 RESID 156 (D): H 8.282 8.282 8.374 -0.092 RESID 157 (I): N 120.543 120.543 124.871 -4.328 RESID 157 (I): HA 4.097 4.097 4.197 -0.100 RESID 157 (I): C 175.969 175.969 175.607 0.362 RESID 157 (I): CA 61.583 61.583 60.638 0.945 RESID 157 (I): CB 39.023 39.023 36.887 2.136 RESID 157 (I): H 7.922 7.922 8.370 -0.448 RESID 158 (D): N 123.990 123.990 126.930 -2.940 RESID 158 (D): HA 4.595 4.595 4.578 0.017 RESID 158 (D): C 176.416 176.416 174.692 1.724 RESID 158 (D): CA 54.353 54.353 54.383 -0.030 RESID 158 (D): CB 41.060 41.060 41.637 -0.577 RESID 158 (D): H 8.370 8.370 8.286 0.084 RESID 159 (L): N 123.071 123.071 122.767 0.304 RESID 159 (L): HA 4.192 4.192 4.204 -0.012 RESID 159 (L): C 177.491 177.491 177.377 0.114 RESID 159 (L): CA 55.597 55.597 55.450 0.147 RESID 159 (L): CB 41.930 41.930 42.273 -0.342 RESID 159 (L): H 8.100 8.100 8.516 -0.416 RESID 160 (F): N 119.602 119.602 119.223 0.379 RESID 160 (F): HA 4.624 4.624 4.532 0.092 RESID 160 (F): C 176.573 176.573 177.236 -0.663 RESID 160 (F): CA 58.000 58.000 58.488 -0.488 RESID 160 (F): CB 39.456 39.456 39.158 0.298 RESID 160 (F): H 8.203 8.203 8.388 -0.185 RESID 161 (G): N 110.253 110.253 106.770 3.483 RESID 161 (G): C 174.200 174.200 173.645 0.555 RESID 161 (G): CA 45.527 45.527 44.582 0.945 RESID 161 (G): H 8.252 8.252 7.604 0.648 RESID 162 (S): N 115.670 115.670 113.217 2.453 RESID 162 (S): HA 4.517 4.517 4.472 0.045 RESID 162 (S): C 174.334 174.334 172.908 1.426 RESID 162 (S): CA 58.337 58.337 59.203 -0.866 RESID 162 (S): CB 64.000 64.000 63.466 0.534 RESID 162 (S): H 8.264 8.264 8.429 -0.165 RESID 163 (D): N 122.200 122.200 118.763 3.437 RESID 163 (D): HA 4.647 4.647 4.707 -0.060 RESID 163 (D): C 176.013 176.013 173.994 2.019 RESID 163 (D): CA 54.519 54.519 53.925 0.595 RESID 163 (D): CB 41.059 41.059 42.543 -1.484 RESID 163 (D): H 8.506 8.506 8.014 0.492 RESID 164 (N): N 118.818 118.818 117.173 1.645 RESID 164 (N): HA 4.716 4.716 4.798 -0.083 RESID 164 (N): C 175.342 175.342 174.474 0.868 RESID 164 (N): CA 53.462 53.462 53.321 0.141 RESID 164 (N): CB 39.187 39.187 39.463 -0.276 RESID 164 (N): H 8.341 8.341 8.426 -0.085 RESID 165 (E): N 121.575 121.575 120.257 1.318 RESID 165 (E): HA 4.270 4.270 4.302 -0.032 RESID 165 (E): C 176.842 176.842 177.228 -0.386 RESID 165 (E): CA 57.136 57.136 58.032 -0.896 RESID 165 (E): CB 30.211 30.211 30.517 -0.305 RESID 165 (E): H 8.458 8.458 8.312 0.146 RESID 166 (E): N 121.335 121.335 118.750 2.585 RESID 166 (E): HA 4.256 4.256 4.243 0.013 RESID 166 (E): C 176.842 176.842 177.740 -0.898 RESID 166 (E): CA 57.100 57.100 57.645 -0.545 RESID 166 (E): CB 30.236 30.236 30.733 -0.497 RESID 166 (E): H 8.410 8.410 8.703 -0.293 RESID 167 (E): N 122.117 122.117 116.249 5.868 RESID 167 (E): HA 4.227 4.227 3.899 0.328 RESID 167 (E): C 176.573 176.573 175.531 1.042 RESID 167 (E): CA 57.020 57.020 58.753 -1.733 RESID 167 (E): CB 30.528 30.528 28.674 1.854 RESID 167 (E): H 8.354 8.354 8.151 0.203 RESID 168 (D): N 122.036 122.036 122.077 -0.041 RESID 168 (D): HA 4.628 4.628 4.773 -0.145 RESID 168 (D): C 176.800 176.800 176.698 0.102 RESID 168 (D): CA 54.520 54.520 53.100 1.420 RESID 168 (D): CB 41.418 41.418 42.144 -0.726 RESID 168 (D): H 8.383 8.383 8.226 0.157 RESID 169 (K): N 123.209 123.209 125.978 -2.769 RESID 169 (K): HA 4.146 4.146 4.319 -0.173 RESID 169 (K): C 178.320 178.320 178.042 0.278 RESID 169 (K): CA 58.378 58.378 59.157 -0.779 RESID 169 (K): CB 32.556 32.556 32.577 -0.021 RESID 169 (K): H 8.409 8.409 8.752 -0.343 RESID 170 (E): N 120.540 120.540 119.916 0.624 RESID 170 (E): HA 4.152 4.152 3.947 0.205 RESID 170 (E): C 178.163 178.163 178.870 -0.707 RESID 170 (E): CA 58.318 58.318 59.633 -1.315 RESID 170 (E): CB 29.525 29.525 29.232 0.293 RESID 170 (E): H 8.351 8.351 8.431 -0.080 RESID 171 (A): N 123.622 123.622 122.011 1.611 RESID 171 (A): HA 4.165 4.165 4.072 0.093 RESID 171 (A): C 180.021 180.021 179.443 0.578 RESID 171 (A): CA 54.356 54.356 55.096 -0.740 RESID 171 (A): CB 18.497 18.497 18.161 0.336 RESID 171 (A): H 8.124 8.124 8.933 -0.809 RESID 172 (A): N 121.918 121.918 120.542 1.376 RESID 172 (A): HA 4.105 4.105 3.894 0.211 RESID 172 (A): C 179.820 179.820 179.760 0.060 RESID 172 (A): CA 54.824 54.824 54.806 0.018 RESID 172 (A): CB 18.568 18.568 18.408 0.160 RESID 172 (A): H 8.252 8.252 7.479 0.773 RESID 173 (Q): N 118.383 118.383 117.853 0.530 RESID 173 (Q): HA 4.152 4.152 4.064 0.088 RESID 173 (Q): C 178.230 178.230 178.636 -0.406 RESID 173 (Q): CA 58.251 58.251 58.765 -0.514 RESID 173 (Q): CB 28.396 28.396 28.483 -0.087 RESID 173 (Q): H 8.105 8.105 8.442 -0.337 RESID 174 (L): N 121.050 121.050 118.857 2.193 RESID 174 (L): HA 4.204 4.204 4.084 0.120 RESID 174 (L): C 179.014 179.014 179.404 -0.390 RESID 174 (L): CA 57.313 57.313 57.601 -0.288 RESID 174 (L): CB 41.732 41.732 41.295 0.437 RESID 174 (L): H 7.919 7.919 7.968 -0.049 RESID 175 (R): N 120.404 120.404 119.145 1.259 RESID 175 (R): HA 4.051 4.051 4.089 -0.038 RESID 175 (R): C 178.163 178.163 178.943 -0.780 RESID 175 (R): CA 59.182 59.182 58.510 0.673 RESID 175 (R): CB 30.196 30.196 29.414 0.782 RESID 175 (R): H 8.017 8.017 7.540 0.477 RESID 176 (E): N 119.151 119.151 120.027 -0.876 RESID 176 (E): HA 4.065 4.065 4.146 -0.081 RESID 176 (E): C 178.828 178.828 179.183 -0.355 RESID 176 (E): CA 58.803 58.803 59.207 -0.404 RESID 176 (E): CB 29.940 29.940 29.438 0.502 RESID 176 (E): H 8.144 8.144 8.280 -0.136 RESID 177 (E): N 120.445 120.445 118.882 1.563 RESID 177 (E): HA 4.139 4.139 4.062 0.077 RESID 177 (E): C 178.566 178.566 179.484 -0.918 RESID 177 (E): CA 58.903 58.903 59.194 -0.291 RESID 177 (E): CB 29.559 29.559 29.464 0.095 RESID 177 (E): H 8.156 8.156 8.563 -0.407 RESID 178 (R): N 120.130 120.130 119.811 0.319 RESID 178 (R): HA 4.126 4.126 4.112 0.014 RESID 178 (R): C 178.656 178.656 178.971 -0.315 RESID 178 (R): CA 58.903 58.903 59.317 -0.414 RESID 178 (R): CB 29.559 29.559 30.228 -0.669 RESID 178 (R): H 8.158 8.158 7.579 0.579 RESID 179 (L): N 120.150 120.150 119.770 0.380 RESID 179 (L): HA 4.193 4.193 4.266 -0.073 RESID 179 (L): C 179.350 179.350 179.220 0.130 RESID 179 (L): CA 57.361 57.361 57.167 0.194 RESID 179 (L): CB 41.831 41.831 41.033 0.798 RESID 179 (L): H 8.077 8.077 7.567 0.510 RESID 180 (R): N 120.794 120.794 119.971 0.823 RESID 180 (R): HA 4.164 4.164 3.902 0.262 RESID 180 (R): C 178.202 178.202 178.819 -0.617 RESID 180 (R): CA 58.243 58.243 60.332 -2.089 RESID 180 (R): CB 30.176 30.176 30.135 0.041 RESID 180 (R): H 8.013 8.013 8.676 -0.663 RESID 181 (Q): N 119.140 119.140 117.295 1.845 RESID 181 (Q): HA 4.149 4.149 4.083 0.066 RESID 181 (Q): C 177.603 177.603 178.656 -1.053 RESID 181 (Q): CA 57.776 57.776 58.628 -0.852 RESID 181 (Q): CB 29.926 29.926 28.762 1.164 RESID 181 (Q): H 8.143 8.143 7.903 0.240 RESID 182 (Y): N 120.122 120.122 121.818 -1.696 RESID 182 (Y): HA 4.432 4.432 4.220 0.212 RESID 182 (Y): C 176.839 176.839 176.282 0.557 RESID 182 (Y): CA 59.567 59.567 60.523 -0.956 RESID 182 (Y): CB 38.411 38.411 38.334 0.077 RESID 182 (Y): H 8.099 8.099 7.918 0.181 RESID 183 (A): N 123.102 123.102 119.324 3.778 RESID 183 (A): HA 4.145 4.145 4.032 0.113 RESID 183 (A): C 179.059 179.059 178.538 0.521 RESID 183 (A): CA 53.922 53.922 53.548 0.374 RESID 183 (A): CB 18.804 18.804 18.468 0.336 RESID 183 (A): H 8.037 8.037 7.683 0.354 RESID 184 (E): N 119.151 119.151 118.572 0.579 RESID 184 (E): HA 4.136 4.136 4.213 -0.077 RESID 184 (E): C 177.626 177.626 177.955 -0.329 RESID 184 (E): CA 57.818 57.818 58.446 -0.628 RESID 184 (E): CB 30.045 30.045 30.021 0.024 RESID 184 (E): H 8.142 8.142 7.880 0.262 RESID 185 (K): N 120.890 120.890 116.173 4.717 RESID 185 (K): HA 4.171 4.171 4.396 -0.225 RESID 185 (K): C 177.470 177.470 177.943 -0.473 RESID 185 (K): CA 58.602 58.602 57.414 1.188 RESID 185 (K): CB 32.826 32.826 33.392 -0.566 RESID 185 (K): H 8.017 8.017 8.144 -0.127 RESID 186 (K): N 120.890 120.890 117.380 3.510 RESID 186 (K): HA 4.191 4.191 3.991 0.200 RESID 186 (K): C 176.653 176.653 175.260 1.393 RESID 186 (K): CA 57.625 57.625 58.217 -0.592 RESID 186 (K): CB 32.767 32.767 30.936 1.831 RESID 186 (K): H 8.018 8.018 7.832 0.186 RESID 187 (A): N 123.740 123.740 123.524 0.216 RESID 187 (A): HA 4.257 4.257 4.395 -0.138 RESID 187 (A): C 177.670 177.670 177.906 -0.236 RESID 187 (A): CA 52.582 52.582 52.076 0.506 RESID 187 (A): CB 19.211 19.211 18.764 0.447 RESID 187 (A): H 7.979 7.979 7.705 0.274 RESID 188 (K): N 120.535 120.535 122.609 -2.074 RESID 188 (K): HA 4.283 4.283 4.145 0.138 RESID 188 (K): C 176.390 176.390 176.725 -0.335 RESID 188 (K): CA 56.275 56.275 57.785 -1.510 RESID 188 (K): CB 33.110 33.110 32.828 0.283 RESID 188 (K): H 8.086 8.086 8.773 -0.687 RESID 189 (K): N 124.424 124.424 120.846 3.578 RESID 189 (K): HA 4.582 4.582 4.742 -0.160 RESID 189 (K): C 174.468 174.468 174.017 0.451 RESID 189 (K): CA 54.310 54.310 53.441 0.869 RESID 189 (K): CB 32.637 32.637 33.528 -0.891 RESID 189 (K): H 8.273 8.273 7.719 0.554 RESID 190 (P): HA 4.391 4.391 4.424 -0.033 RESID 190 (P): C 176.462 176.462 175.551 0.911 RESID 190 (P): CA 63.020 63.020 62.935 0.085 RESID 190 (P): CB 32.070 32.070 30.691 1.379 RESID 191 (A): N 124.610 124.610 127.513 -2.903 RESID 191 (A): HA 4.287 4.287 4.415 -0.128 RESID 191 (A): C 177.538 177.538 176.424 1.114 RESID 191 (A): CA 52.358 52.358 51.743 0.615 RESID 191 (A): CB 19.169 19.169 18.823 0.346 RESID 191 (A): H 8.379 8.379 7.887 0.492 RESID 192 (L): N 122.190 122.190 121.906 0.284 RESID 192 (L): HA 4.370 4.370 3.994 0.376 RESID 192 (L): C 176.946 176.946 175.633 1.313 RESID 192 (L): CA 54.925 54.925 55.287 -0.362 RESID 192 (L): CB 42.356 42.356 41.683 0.673 RESID 192 (L): H 8.213 8.213 8.163 0.050 RESID 193 (V): N 122.217 122.217 119.061 3.156 RESID 193 (V): HA 4.118 4.118 4.273 -0.155 RESID 193 (V): C 175.141 175.141 175.646 -0.505 RESID 193 (V): CA 61.616 61.616 61.949 -0.333 RESID 193 (V): CB 33.329 33.329 31.716 1.613 RESID 193 (V): H 8.098 8.098 8.141 -0.043 RESID 194 (A): N 129.928 129.928 132.207 -2.279 RESID 194 (A): HA 4.387 4.387 4.470 -0.083 RESID 194 (A): C 177.149 177.149 175.855 1.294 RESID 194 (A): CA 52.611 52.611 52.103 0.508 RESID 194 (A): CB 19.156 19.156 20.169 -1.013 RESID 194 (A): H 8.462 8.462 9.267 -0.805 RESID 195 (K): N 123.735 123.735 121.017 2.718 RESID 195 (K): HA 5.477 5.477 5.355 0.122 RESID 195 (K): C 176.417 176.417 175.640 0.777 RESID 195 (K): CA 55.436 55.436 55.169 0.267 RESID 195 (K): CB 37.688 37.688 37.150 0.538 RESID 195 (K): H 8.657 8.657 8.305 0.352 RESID 196 (S): N 115.838 115.838 117.462 -1.624 RESID 196 (S): HA 5.108 5.108 5.141 -0.033 RESID 196 (S): C 171.888 171.888 172.626 -0.738 RESID 196 (S): CA 58.247 58.247 57.700 0.547 RESID 196 (S): CB 65.725 65.725 66.462 -0.737 RESID 196 (S): H 8.857 8.857 9.175 -0.318 RESID 197 (S): N 118.057 118.057 119.862 -1.805 RESID 197 (S): HA 5.223 5.223 5.438 -0.215 RESID 197 (S): C 174.114 174.114 172.849 1.265 RESID 197 (S): CA 55.994 55.994 56.627 -0.633 RESID 197 (S): CB 64.110 64.110 64.078 0.032 RESID 197 (S): H 9.135 9.135 9.087 0.048 RESID 198 (I): N 127.665 127.665 127.892 -0.227 RESID 198 (I): HA 4.741 4.741 4.767 -0.026 RESID 198 (I): C 173.818 173.818 175.009 -1.191 RESID 198 (I): CA 60.480 60.480 59.524 0.956 RESID 198 (I): CB 40.878 40.878 40.028 0.850 RESID 198 (I): H 9.031 9.031 9.094 -0.063 RESID 199 (L): N 128.945 128.945 128.711 0.234 RESID 199 (L): HA 5.026 5.026 4.927 0.099 RESID 199 (L): C 175.234 175.234 175.531 -0.297 RESID 199 (L): CA 53.514 53.514 54.215 -0.701 RESID 199 (L): CB 45.520 45.520 42.489 3.031 RESID 199 (L): H 8.752 8.752 9.096 -0.344 RESID 200 (L): N 127.146 127.146 125.950 1.196 RESID 200 (L): HA 5.038 5.038 5.165 -0.127 RESID 200 (L): C 174.581 174.581 175.625 -1.044 RESID 200 (L): CA 54.232 54.232 53.504 0.728 RESID 200 (L): CB 44.702 44.702 44.080 0.623 RESID 200 (L): H 9.350 9.350 9.103 0.247 RESID 201 (D): N 121.528 121.528 122.535 -1.007 RESID 201 (D): HA 5.514 5.514 5.147 0.367 RESID 201 (D): C 175.779 175.779 176.217 -0.438 RESID 201 (D): CA 52.503 52.503 52.819 -0.316 RESID 201 (D): CB 43.726 43.726 41.524 2.202 RESID 201 (D): H 8.972 8.972 9.181 -0.209 RESID 202 (V): N 125.557 125.557 124.051 1.506 RESID 202 (V): HA 4.536 4.536 4.088 0.448 RESID 202 (V): C 174.736 174.736 175.226 -0.490 RESID 202 (V): CA 61.286 61.286 61.780 -0.494 RESID 202 (V): CB 32.529 32.529 31.267 1.262 RESID 202 (V): H 9.815 9.815 9.061 0.754 RESID 203 (K): N 128.321 128.321 129.806 -1.485 RESID 203 (K): HA 4.818 4.818 4.685 0.133 RESID 203 (K): C 174.191 174.191 174.320 -0.129 RESID 203 (K): CA 53.757 53.757 52.877 0.880 RESID 203 (K): CB 32.670 32.670 34.400 -1.730 RESID 203 (K): H 8.752 8.752 8.700 0.052 RESID 204 (P): HA 5.454 5.454 4.647 0.807 RESID 204 (P): C 176.677 176.677 176.742 -0.065 RESID 204 (P): CA 61.390 61.390 62.410 -1.020 RESID 204 (P): CB 33.920 33.920 32.613 1.307 RESID 205 (W): N 117.327 117.327 120.378 -3.051 RESID 205 (W): HA 4.269 4.269 4.452 -0.183 RESID 205 (W): C 176.697 176.697 176.740 -0.043 RESID 205 (W): CA 60.695 60.695 60.109 0.586 RESID 205 (W): CB 30.586 30.586 30.007 0.579 RESID 205 (W): H 6.870 6.870 8.325 -1.455 RESID 206 (D): N 113.231 113.231 115.695 -2.464 RESID 206 (D): HA 4.605 4.605 5.033 -0.428 RESID 206 (D): C 175.608 175.608 177.037 -1.429 RESID 206 (D): CA 54.141 54.141 53.451 0.690 RESID 206 (D): CB 41.312 41.312 43.582 -2.270 RESID 206 (D): H 8.165 8.165 8.146 0.019 RESID 207 (D): N 115.430 115.430 121.606 -6.176 RESID 207 (D): HA 4.351 4.351 4.401 -0.050 RESID 207 (D): C 176.230 176.230 176.569 -0.339 RESID 207 (D): CA 55.425 55.425 57.354 -1.929 RESID 207 (D): CB 40.016 40.016 40.794 -0.778 RESID 207 (D): H 8.868 8.868 8.803 0.065 RESID 208 (E): N 120.067 120.067 115.996 4.071 RESID 208 (E): HA 4.442 4.442 4.382 0.060 RESID 208 (E): C 177.522 177.522 176.024 1.498 RESID 208 (E): CA 55.984 55.984 56.022 -0.038 RESID 208 (E): CB 30.494 30.494 29.655 0.839 RESID 208 (E): H 8.776 8.776 8.237 0.539 RESID 209 (T): N 120.588 120.588 117.409 3.179 RESID 209 (T): HA 4.169 4.169 4.414 -0.245 RESID 209 (T): C 174.207 174.207 173.917 0.290 RESID 209 (T): CA 64.722 64.722 62.659 2.063 RESID 209 (T): CB 70.012 70.012 69.295 0.717 RESID 209 (T): H 7.725 7.725 7.496 0.229 RESID 210 (D): N 127.978 127.978 127.842 0.136 RESID 210 (D): HA 4.579 4.579 4.566 0.013 RESID 210 (D): C 176.339 176.339 177.446 -1.107 RESID 210 (D): CA 54.042 54.042 54.603 -0.561 RESID 210 (D): CB 40.894 40.894 42.131 -1.237 RESID 210 (D): H 9.262 9.262 8.616 0.646 RESID 211 (M): N 125.896 125.896 127.360 -1.464 RESID 211 (M): HA 4.590 4.590 4.140 0.450 RESID 211 (M): C 180.433 180.433 176.798 3.635 RESID 211 (M): CA 55.460 55.460 58.979 -3.519 RESID 211 (M): CB 29.162 29.162 32.486 -3.324 RESID 211 (M): H 8.858 8.858 8.803 0.055 RESID 212 (A): N 126.374 126.374 120.322 6.052 RESID 212 (A): HA 4.276 4.276 3.981 0.295 RESID 212 (A): C 181.102 181.102 179.296 1.806 RESID 212 (A): CA 55.227 55.227 54.774 0.453 RESID 212 (A): CB 17.521 17.521 18.261 -0.740 RESID 212 (A): H 8.366 8.366 8.235 0.131 RESID 213 (Q): N 121.014 121.014 118.629 2.385 RESID 213 (Q): HA 3.923 3.923 4.011 -0.088 RESID 213 (Q): C 178.114 178.114 178.205 -0.091 RESID 213 (Q): CA 58.183 58.183 58.026 0.157 RESID 213 (Q): CB 28.279 28.279 27.896 0.383 RESID 213 (Q): H 7.855 7.855 8.593 -0.738 RESID 214 (L): N 121.166 121.166 122.771 -1.605 RESID 214 (L): HA 3.345 3.345 3.878 -0.533 RESID 214 (L): C 178.005 178.005 179.061 -1.056 RESID 214 (L): CA 60.252 60.252 58.518 1.734 RESID 214 (L): CB 42.517 42.517 41.582 0.935 RESID 214 (L): H 8.192 8.192 7.798 0.394 RESID 215 (E): N 118.687 118.687 119.265 -0.578 RESID 215 (E): HA 3.324 3.324 3.888 -0.564 RESID 215 (E): C 176.604 176.604 178.646 -2.042 RESID 215 (E): CA 60.127 60.127 59.377 0.750 RESID 215 (E): CB 28.297 28.297 29.673 -1.376 RESID 215 (E): H 7.902 7.902 8.264 -0.362 RESID 216 (A): N 120.792 120.792 121.753 -0.961 RESID 216 (A): HA 3.821 3.821 3.925 -0.104 RESID 216 (A): C 181.102 181.102 179.564 1.538 RESID 216 (A): CA 54.941 54.941 54.816 0.125 RESID 216 (A): CB 17.449 17.449 18.076 -0.627 RESID 216 (A): H 7.763 7.763 8.028 -0.265 RESID 217 (C): N 116.592 116.592 116.904 -0.312 RESID 217 (C): HA 3.433 3.433 3.628 -0.195 RESID 217 (C): C 177.522 177.522 176.926 0.596 RESID 217 (C): CA 63.830 63.830 63.131 0.699 RESID 217 (C): CB 24.440 24.440 26.525 -2.085 RESID 217 (C): H 8.002 8.002 7.536 0.466 RESID 218 (V): N 121.495 121.495 120.716 0.779 RESID 218 (V): HA 3.171 3.171 3.732 -0.561 RESID 218 (V): C 175.732 175.732 177.836 -2.104 RESID 218 (V): CA 67.517 67.517 66.066 1.451 RESID 218 (V): CB 31.103 31.103 31.307 -0.204 RESID 218 (V): H 7.537 7.537 7.371 0.166 RESID 219 (R): N 112.233 112.233 116.432 -4.199 RESID 219 (R): HA 2.754 2.754 3.521 -0.767 RESID 219 (R): C 176.308 176.308 176.685 -0.377 RESID 219 (R): CA 58.195 58.195 57.827 0.368 RESID 219 (R): CB 29.262 29.262 29.585 -0.324 RESID 219 (R): H 7.839 7.839 7.879 -0.040 RESID 220 (S): N 114.342 114.342 113.191 1.151 RESID 220 (S): HA 4.347 4.347 4.423 -0.076 RESID 220 (S): C 174.752 174.752 174.529 0.223 RESID 220 (S): CA 59.704 59.704 58.193 1.511 RESID 220 (S): CB 63.381 63.381 63.906 -0.525 RESID 220 (S): H 7.469 7.469 7.505 -0.036 RESID 221 (I): N 125.718 125.718 124.933 0.785 RESID 221 (I): HA 4.038 4.038 4.152 -0.114 RESID 221 (I): C 175.405 175.405 175.083 0.322 RESID 221 (I): CA 63.541 63.541 62.058 1.483 RESID 221 (I): CB 38.013 38.013 37.392 0.622 RESID 221 (I): H 7.755 7.755 7.452 0.303 RESID 222 (Q): N 130.962 130.962 129.144 1.818 RESID 222 (Q): HA 4.899 4.899 4.645 0.254 RESID 222 (Q): C 174.549 174.549 174.358 0.191 RESID 222 (Q): CA 54.505 54.505 55.160 -0.655 RESID 222 (Q): CB 30.211 30.211 28.411 1.800 RESID 222 (Q): H 8.553 8.553 8.647 -0.094 RESID 223 (L): N 124.833 124.833 126.139 -1.306 RESID 223 (L): HA 4.599 4.599 4.581 0.018 RESID 223 (L): C 175.919 175.919 175.919 0.000 RESID 223 (L): CA 53.188 53.188 53.728 -0.540 RESID 223 (L): CB 45.993 45.993 44.983 1.010 RESID 223 (L): H 8.275 8.275 7.841 0.434 RESID 224 (D): N 123.048 123.048 124.062 -1.014 RESID 224 (D): HA 4.354 4.354 4.505 -0.151 RESID 224 (D): C 176.433 176.433 176.715 -0.282 RESID 224 (D): CA 55.873 55.873 55.656 0.218 RESID 224 (D): CB 40.390 40.390 41.106 -0.716 RESID 224 (D): H 8.545 8.545 8.631 -0.086 RESID 225 (G): N 111.619 111.619 111.475 0.144 RESID 225 (G): C 172.261 172.261 173.288 -1.027 RESID 225 (G): CA 45.500 45.500 44.859 0.641 RESID 225 (G): H 8.494 8.494 8.760 -0.266 RESID 226 (L): N 121.051 121.051 122.547 -1.496 RESID 226 (L): HA 4.896 4.896 4.670 0.226 RESID 226 (L): C 175.483 175.483 174.927 0.556 RESID 226 (L): CA 53.933 53.933 53.880 0.052 RESID 226 (L): CB 45.396 45.396 41.328 4.068 RESID 226 (L): H 7.624 7.624 7.505 0.119 RESID 227 (V): N 127.451 127.451 126.914 0.537 RESID 227 (V): HA 4.372 4.372 4.156 0.216 RESID 227 (V): C 176.433 176.433 174.787 1.646 RESID 227 (V): CA 61.598 61.598 60.341 1.257 RESID 227 (V): CB 34.819 34.819 33.556 1.264 RESID 227 (V): H 8.509 8.509 8.840 -0.331 RESID 228 (W): N 129.260 129.260 127.409 1.851 RESID 228 (W): HA 4.707 4.707 4.879 -0.172 RESID 228 (W): C 177.117 177.117 176.579 0.538 RESID 228 (W): CA 58.314 58.314 56.891 1.423 RESID 228 (W): CB 31.472 31.472 31.191 0.281 RESID 228 (W): H 8.964 8.964 8.680 0.284 RESID 229 (G): N 114.266 114.266 109.848 4.418 RESID 229 (G): C 173.195 173.195 173.257 -0.062 RESID 229 (G): CA 43.825 43.825 44.294 -0.469 RESID 229 (G): H 9.276 9.276 8.562 0.714 RESID 230 (A): N 126.413 126.413 121.114 5.299 RESID 230 (A): HA 4.461 4.461 4.513 -0.052 RESID 230 (A): C 176.697 176.697 176.630 0.067 RESID 230 (A): CA 52.641 52.641 52.346 0.295 RESID 230 (A): CB 20.193 20.193 19.838 0.355 RESID 230 (A): H 8.529 8.529 8.281 0.248 RESID 231 (S): N 112.657 112.657 115.925 -3.268 RESID 231 (S): HA 5.635 5.635 5.718 -0.083 RESID 231 (S): C 173.615 173.615 173.712 -0.097 RESID 231 (S): CA 56.365 56.365 56.898 -0.533 RESID 231 (S): CB 67.268 67.268 65.775 1.493 RESID 231 (S): H 8.749 8.749 8.313 0.436 RESID 232 (K): N 117.242 117.242 122.080 -4.838 RESID 232 (K): HA 4.560 4.560 4.740 -0.180 RESID 232 (K): C 173.989 173.989 174.642 -0.653 RESID 232 (K): CA 55.400 55.400 55.062 0.338 RESID 232 (K): CB 36.194 36.194 35.627 0.567 RESID 232 (K): H 8.878 8.878 8.978 -0.100 RESID 233 (L): N 121.600 121.600 122.316 -0.716 RESID 233 (L): HA 5.335 5.335 5.215 0.120 RESID 233 (L): C 177.491 177.491 176.293 1.198 RESID 233 (L): CA 53.444 53.444 54.341 -0.897 RESID 233 (L): CB 42.834 42.834 42.547 0.287 RESID 233 (L): H 8.563 8.563 8.529 0.034 RESID 234 (V): N 124.838 124.838 124.600 0.238 RESID 234 (V): HA 4.645 4.645 4.569 0.076 RESID 234 (V): C 173.901 173.901 174.259 -0.358 RESID 234 (V): CA 59.264 59.264 58.534 0.730 RESID 234 (V): CB 35.101 35.101 32.684 2.417 RESID 234 (V): H 8.943 8.943 9.096 -0.153 RESID 235 (P): HA 4.643 4.643 4.611 0.032 RESID 235 (P): C 177.132 177.132 176.788 0.344 RESID 235 (P): CA 63.699 63.699 62.999 0.700 RESID 235 (P): CB 32.533 32.533 31.623 0.910 RESID 236 (V): N 118.154 118.154 120.168 -2.014 RESID 236 (V): HA 4.445 4.445 4.591 -0.146 RESID 236 (V): C 175.577 175.577 175.883 -0.306 RESID 236 (V): CA 61.591 61.591 61.392 0.199 RESID 236 (V): CB 32.572 32.572 32.577 -0.005 RESID 236 (V): H 8.542 8.542 8.487 0.055 RESID 237 (G): N 110.140 110.140 107.793 2.347 RESID 237 (G): C 174.020 174.020 172.073 1.947 RESID 237 (G): CA 45.031 45.031 45.212 -0.181 RESID 237 (G): H 7.768 7.768 7.321 0.447 RESID 238 (Y): HA 4.225 4.225 4.495 -0.270 RESID 238 (Y): C 176.091 176.091 176.767 -0.676 RESID 238 (Y): CA 59.020 59.020 58.525 0.495 RESID 238 (Y): CB 35.844 35.844 38.428 -2.584 RESID 239 (G): N 107.953 107.953 114.429 -6.476 RESID 239 (G): C 173.911 173.911 174.295 -0.384 RESID 239 (G): CA 45.713 45.713 45.269 0.444 RESID 239 (G): H 8.384 8.384 8.870 -0.486 RESID 240 (I): N 120.226 120.226 126.817 -6.591 RESID 240 (I): HA 4.164 4.164 4.013 0.151 RESID 240 (I): C 175.701 175.701 174.801 0.900 RESID 240 (I): CA 60.632 60.632 60.930 -0.298 RESID 240 (I): CB 38.904 38.904 35.795 3.109 RESID 240 (I): H 7.760 7.760 7.696 0.064 RESID 241 (R): N 126.823 126.823 127.288 -0.465 RESID 241 (R): HA 5.014 5.014 5.000 0.014 RESID 241 (R): C 174.300 174.300 174.919 -0.619 RESID 241 (R): CA 54.670 54.670 54.431 0.239 RESID 241 (R): CB 32.922 32.922 34.349 -1.427 RESID 241 (R): H 8.808 8.808 8.169 0.639 RESID 242 (K): N 115.451 115.451 121.569 -6.118 RESID 242 (K): HA 4.826 4.826 4.702 0.124 RESID 242 (K): C 174.347 174.347 174.807 -0.460 RESID 242 (K): CA 53.377 53.377 54.654 -1.276 RESID 242 (K): CB 34.960 34.960 35.394 -0.434 RESID 242 (K): H 8.706 8.706 8.959 -0.253 RESID 243 (L): N 122.960 122.960 124.948 -1.988 RESID 243 (L): HA 4.739 4.739 4.807 -0.068 RESID 243 (L): C 174.347 174.347 174.908 -0.561 RESID 243 (L): CA 54.009 54.009 53.300 0.709 RESID 243 (L): CB 44.167 44.167 43.206 0.961 RESID 243 (L): H 8.622 8.622 8.839 -0.217 RESID 244 (Q): N 129.598 129.598 128.351 1.247 RESID 244 (Q): HA 5.954 5.954 5.099 0.855 RESID 244 (Q): C 174.985 174.985 174.313 0.672 RESID 244 (Q): CA 54.799 54.799 54.678 0.121 RESID 244 (Q): CB 32.411 32.411 30.644 1.767 RESID 244 (Q): H 9.210 9.210 9.052 0.158 RESID 245 (I): N 125.882 125.882 127.571 -1.689 RESID 245 (I): HA 5.099 5.099 4.598 0.501 RESID 245 (I): C 171.419 171.419 173.224 -1.805 RESID 245 (I): CA 59.125 59.125 58.727 0.398 RESID 245 (I): CB 42.751 42.751 42.167 0.584 RESID 245 (I): H 9.487 9.487 9.291 0.196 RESID 246 (Q): N 128.336 128.336 128.895 -0.559 RESID 246 (Q): HA 5.480 5.480 5.200 0.280 RESID 246 (Q): C 175.561 175.561 174.950 0.611 RESID 246 (Q): CA 54.438 54.438 54.347 0.091 RESID 246 (Q): CB 31.554 31.554 31.564 -0.010 RESID 246 (Q): H 8.379 8.379 8.357 0.022 RESID 247 (C): N 116.801 116.801 123.380 -6.579 RESID 247 (C): HA 5.114 5.114 5.538 -0.424 RESID 247 (C): C 172.075 172.075 173.049 -0.974 RESID 247 (C): CA 56.345 56.345 55.186 1.159 RESID 247 (C): CB 32.050 32.050 30.657 1.393 RESID 247 (C): H 9.249 9.249 9.150 0.099 RESID 248 (V): N 120.600 120.600 125.379 -4.779 RESID 248 (V): HA 5.026 5.026 5.109 -0.083 RESID 248 (V): C 176.256 176.256 175.218 1.038 RESID 248 (V): CA 61.248 61.248 60.771 0.477 RESID 248 (V): CB 34.444 34.444 33.370 1.075 RESID 248 (V): H 8.394 8.394 8.973 -0.579 RESID 249 (V): N 119.250 119.250 123.095 -3.845 RESID 249 (V): HA 5.631 5.631 5.225 0.406 RESID 249 (V): C 175.657 175.657 174.536 1.121 RESID 249 (V): CA 57.398 57.398 58.193 -0.795 RESID 249 (V): CB 35.514 35.514 34.278 1.236 RESID 249 (V): H 8.944 8.944 9.040 -0.096 RESID 250 (E): HA 4.708 4.708 4.701 0.007 RESID 250 (E): C 176.890 176.890 176.409 0.481 RESID 250 (E): CA 55.195 55.195 54.453 0.742 RESID 250 (E): CB 29.683 29.683 30.480 -0.797 RESID 251 (D): N 127.976 127.976 128.622 -0.646 RESID 251 (D): HA 4.309 4.309 4.498 -0.189 RESID 251 (D): C 176.900 176.900 176.893 0.007 RESID 251 (D): CA 57.111 57.111 58.012 -0.901 RESID 251 (D): CB 40.816 40.816 40.759 0.057 RESID 251 (D): H 8.357 8.357 8.620 -0.263 RESID 252 (D): N 115.190 115.190 116.648 -1.458 RESID 252 (D): HA 4.405 4.405 4.426 -0.021 RESID 252 (D): C 176.293 176.293 176.852 -0.559 RESID 252 (D): CA 55.525 55.525 56.792 -1.267 RESID 252 (D): CB 40.375 40.375 40.950 -0.575 RESID 252 (D): H 9.054 9.054 7.713 1.341 RESID 253 (K): N 117.202 117.202 115.858 1.344 RESID 253 (K): HA 4.423 4.423 4.476 -0.053 RESID 253 (K): C 176.510 176.510 176.339 0.171 RESID 253 (K): CA 58.155 58.155 56.800 1.355 RESID 253 (K): CB 36.643 36.643 35.529 1.114 RESID 253 (K): H 7.920 7.920 7.863 0.057 RESID 254 (V): N 119.558 119.558 120.196 -0.638 RESID 254 (V): HA 4.205 4.205 4.219 -0.014 RESID 254 (V): C 173.398 173.398 175.308 -1.910 RESID 254 (V): CA 62.024 62.024 60.685 1.339 RESID 254 (V): CB 35.209 35.209 32.840 2.369 RESID 254 (V): H 7.850 7.850 8.399 -0.549 RESID 255 (G): N 111.966 111.966 113.442 -1.476 RESID 255 (G): C 174.736 174.736 175.549 -0.813 RESID 255 (G): CA 43.332 43.332 43.848 -0.516 RESID 255 (G): H 7.421 7.421 8.543 -1.122 RESID 256 (T): N 111.192 111.192 111.990 -0.798 RESID 256 (T): HA 3.714 3.714 4.030 -0.316 RESID 256 (T): C 174.767 174.767 175.773 -1.006 RESID 256 (T): CA 65.953 65.953 65.278 0.675 RESID 256 (T): CB 67.216 67.216 68.531 -1.315 RESID 256 (T): H 8.683 8.683 8.693 -0.010 RESID 257 (D): N 121.124 121.124 122.823 -1.699 RESID 257 (D): HA 4.351 4.351 4.366 -0.015 RESID 257 (D): C 178.425 178.425 178.496 -0.071 RESID 257 (D): CA 57.268 57.268 57.929 -0.661 RESID 257 (D): CB 39.437 39.437 40.144 -0.707 RESID 257 (D): H 8.517 8.517 8.633 -0.116 RESID 258 (L): N 123.141 123.141 118.293 4.848 RESID 258 (L): HA 4.270 4.270 4.127 0.143 RESID 258 (L): C 178.425 178.425 178.813 -0.388 RESID 258 (L): CA 57.470 57.470 57.651 -0.181 RESID 258 (L): CB 41.854 41.854 41.217 0.637 RESID 258 (L): H 7.607 7.607 7.467 0.140 RESID 259 (L): N 117.391 117.391 117.414 -0.023 RESID 259 (L): HA 3.896 3.896 4.064 -0.168 RESID 259 (L): C 178.456 178.456 178.917 -0.461 RESID 259 (L): CA 58.170 58.170 58.260 -0.090 RESID 259 (L): CB 42.297 42.297 40.866 1.431 RESID 259 (L): H 7.468 7.468 7.626 -0.158 RESID 260 (E): N 116.897 116.897 120.487 -3.590 RESID 260 (E): HA 3.723 3.723 3.954 -0.231 RESID 260 (E): C 179.172 179.172 179.477 -0.305 RESID 260 (E): CA 61.116 61.116 59.993 1.123 RESID 260 (E): CB 29.643 29.643 29.256 0.387 RESID 260 (E): H 8.263 8.263 8.818 -0.555 RESID 261 (E): N 120.890 120.890 119.051 1.839 RESID 261 (E): HA 3.897 3.897 4.109 -0.212 RESID 261 (E): C 178.773 178.773 179.145 -0.372 RESID 261 (E): CA 59.584 59.584 58.986 0.598 RESID 261 (E): CB 29.851 29.851 29.653 0.198 RESID 261 (E): H 8.040 8.040 7.762 0.278 RESID 262 (E): N 116.104 116.104 119.404 -3.300 RESID 262 (E): HA 4.046 4.046 3.908 0.138 RESID 262 (E): C 178.814 178.814 179.129 -0.315 RESID 262 (E): CA 58.733 58.733 58.840 -0.107 RESID 262 (E): CB 29.689 29.689 29.470 0.219 RESID 262 (E): H 8.415 8.415 7.836 0.579 RESID 263 (I): N 118.064 118.064 118.688 -0.624 RESID 263 (I): HA 4.014 4.014 4.063 -0.049 RESID 263 (I): C 177.631 177.631 177.645 -0.014 RESID 263 (I): CA 65.569 65.569 65.068 0.501 RESID 263 (I): CB 39.009 39.009 37.789 1.220 RESID 263 (I): H 8.261 8.261 8.591 -0.330 RESID 264 (T): N 108.088 108.088 110.633 -2.545 RESID 264 (T): HA 3.740 3.740 4.291 -0.551 RESID 264 (T): C 176.044 176.044 175.630 0.414 RESID 264 (T): CA 65.209 65.209 64.932 0.277 RESID 264 (T): CB 69.049 69.049 68.771 0.278 RESID 264 (T): H 8.099 8.099 7.998 0.101 RESID 265 (K): N 119.548 119.548 122.132 -2.584 RESID 265 (K): HA 4.169 4.169 4.184 -0.015 RESID 265 (K): C 178.830 178.830 178.048 0.782 RESID 265 (K): CA 58.679 58.679 58.096 0.583 RESID 265 (K): CB 32.065 32.065 32.389 -0.324 RESID 265 (K): H 7.062 7.062 7.325 -0.263 RESID 266 (F): N 121.515 121.515 119.244 2.271 RESID 266 (F): HA 5.099 5.099 4.618 0.481 RESID 266 (F): C 177.631 177.631 177.838 -0.207 RESID 266 (F): CA 57.655 57.655 58.806 -1.151 RESID 266 (F): CB 35.356 35.356 38.021 -2.665 RESID 266 (F): H 7.418 7.418 7.758 -0.340 RESID 267 (E): N 122.420 122.420 120.321 2.099 RESID 267 (E): HA 4.509 4.509 4.267 0.242 RESID 267 (E): C 177.662 177.662 178.409 -0.747 RESID 267 (E): CA 58.743 58.743 58.983 -0.240 RESID 267 (E): CB 30.502 30.502 28.585 1.917 RESID 267 (E): H 8.042 8.042 8.042 0.000 RESID 268 (E): N 119.800 119.800 117.406 2.394 RESID 268 (E): HA 4.005 4.005 4.164 -0.159 RESID 268 (E): C 176.713 176.713 177.801 -1.088 RESID 268 (E): CA 58.770 58.770 58.574 0.196 RESID 268 (E): CB 28.755 28.755 29.346 -0.591 RESID 268 (E): H 9.408 9.408 7.878 1.530 RESID 269 (H): N 113.028 113.028 114.766 -1.738 RESID 269 (H): HA 5.117 5.117 5.023 0.094 RESID 269 (H): C 173.958 173.958 174.869 -0.911 RESID 269 (H): CA 57.551 57.551 57.380 0.171 RESID 269 (H): CB 35.223 35.223 32.965 2.258 RESID 269 (H): H 7.479 7.479 8.367 -0.888 RESID 270 (V): N 116.766 116.766 119.963 -3.197 RESID 270 (V): HA 3.596 3.596 4.237 -0.641 RESID 270 (V): C 173.273 173.273 175.982 -2.709 RESID 270 (V): CA 62.967 62.967 61.922 1.045 RESID 270 (V): CB 33.871 33.871 32.020 1.851 RESID 270 (V): H 8.107 8.107 8.094 0.013 RESID 271 (Q): N 126.360 126.360 128.110 -1.750 RESID 271 (Q): HA 2.784 2.784 2.523 0.261 RESID 271 (Q): C 175.779 175.779 175.326 0.453 RESID 271 (Q): CA 56.392 56.392 56.895 -0.503 RESID 271 (Q): CB 28.853 28.853 29.388 -0.535 RESID 271 (Q): H 8.516 8.516 8.883 -0.367 RESID 272 (S): N 109.030 109.030 112.591 -3.561 RESID 272 (S): HA 4.405 4.405 4.670 -0.265 RESID 272 (S): C 171.294 171.294 172.396 -1.102 RESID 272 (S): CA 57.837 57.837 57.487 0.350 RESID 272 (S): CB 65.344 65.344 67.339 -1.995 RESID 272 (S): H 7.348 7.348 7.507 -0.159 RESID 273 (V): N 119.322 119.322 125.621 -6.299 RESID 273 (V): HA 5.023 5.023 4.278 0.745 RESID 273 (V): C 172.977 172.977 174.984 -2.007 RESID 273 (V): CA 60.101 60.101 61.727 -1.625 RESID 273 (V): CB 35.269 35.269 32.776 2.493 RESID 273 (V): H 8.598 8.598 8.854 -0.256 RESID 274 (D): N 124.380 124.380 129.272 -4.892 RESID 274 (D): HA 5.090 5.090 4.876 0.214 RESID 274 (D): C 174.814 174.814 174.928 -0.114 RESID 274 (D): CA 52.566 52.566 53.326 -0.760 RESID 274 (D): CB 45.145 45.145 44.053 1.092 RESID 274 (D): H 8.906 8.906 8.441 0.465 RESID 275 (I): N 122.948 122.948 123.165 -0.217 RESID 275 (I): HA 4.218 4.218 4.538 -0.320 RESID 275 (I): C 175.328 175.328 176.084 -0.756 RESID 275 (I): CA 60.650 60.650 59.040 1.610 RESID 275 (I): CB 36.145 36.145 36.485 -0.340 RESID 275 (I): H 8.912 8.912 8.659 0.253 RESID 276 (A): N 133.690 133.690 131.678 2.012 RESID 276 (A): HA 4.323 4.323 4.267 0.056 RESID 276 (A): C 177.974 177.974 176.867 1.107 RESID 276 (A): CA 53.568 53.568 53.558 0.010 RESID 276 (A): CB 19.325 19.325 19.957 -0.632 RESID 276 (A): H 9.008 9.008 8.899 0.109 RESID 277 (A): N 118.383 118.383 117.227 1.156 RESID 277 (A): HA 4.505 4.505 4.511 -0.006 RESID 277 (A): C 174.892 174.892 174.278 0.614 RESID 277 (A): CA 52.726 52.726 51.860 0.866 RESID 277 (A): CB 21.783 21.783 20.841 0.942 RESID 277 (A): H 7.991 7.991 7.515 0.476 RESID 278 (F): N 122.104 122.104 124.360 -2.256 RESID 278 (F): HA 5.132 5.132 4.955 0.177 RESID 278 (F): C 173.966 173.966 173.969 -0.003 RESID 278 (F): CA 57.350 57.350 56.383 0.967 RESID 278 (F): CB 41.331 41.331 40.793 0.538 RESID 278 (F): H 8.426 8.426 8.667 -0.241 RESID 279 (N): N 123.277 123.277 126.984 -3.707 RESID 279 (N): HA 5.017 5.017 5.138 -0.121 RESID 279 (N): C 173.335 173.335 174.178 -0.843 RESID 279 (N): CA 52.589 52.589 52.358 0.231 RESID 279 (N): CB 42.676 42.676 41.910 0.766 RESID 279 (N): H 8.729 8.729 9.005 -0.276 RESID 280 (K): N 123.692 123.692 122.865 0.827 RESID 280 (K): HA 4.551 4.551 4.750 -0.199 RESID 280 (K): C 176.417 176.417 175.946 0.471 RESID 280 (K): CA 56.797 56.797 55.308 1.489 RESID 280 (K): CB 32.487 32.487 33.163 -0.676 RESID 280 (K): H 8.636 8.636 8.595 0.041 N HA C CA CB H RESID 151 (G): 0.856 ----- 0.878 0.835 ----- 0.544 RESID 152 (S): -0.018 -0.063 0.098 -0.030 -0.223 0.128 RESID 153 (E): -3.563 -0.225 0.923 2.178 -1.283 0.185 RESID 154 (D): -1.964 -0.053 1.229 1.188 1.284 -0.200 RESID 155 (D): -0.688 -0.092 0.394 0.554 -0.897 0.326 RESID 156 (D): -0.754 -0.109 0.645 0.849 -1.396 -0.092 RESID 157 (I): -4.328 -0.100 0.362 0.945 2.136 -0.448 RESID 158 (D): -2.940 0.017 1.724 -0.030 -0.577 0.084 RESID 159 (L): 0.304 -0.012 0.114 0.147 -0.342 -0.416 RESID 160 (F): 0.379 0.092 -0.663 -0.488 0.298 -0.185 RESID 161 (G): 3.483 ----- 0.555 0.945 ----- 0.648 RESID 162 (S): 2.453 0.045 1.426 -0.866 0.534 -0.165 RESID 163 (D): 3.437 -0.060 2.019 0.595 -1.484 0.492 RESID 164 (N): 1.645 -0.083 0.868 0.141 -0.276 -0.085 RESID 165 (E): 1.318 -0.032 -0.386 -0.896 -0.305 0.146 RESID 166 (E): 2.585 0.013 -0.898 -0.545 -0.497 -0.293 RESID 167 (E): 5.868 0.328 1.042 -1.733 1.854 0.203 RESID 168 (D): -0.041 -0.145 0.102 1.420 -0.726 0.157 RESID 169 (K): -2.769 -0.173 0.278 -0.779 -0.021 -0.343 RESID 170 (E): 0.624 0.205 -0.707 -1.315 0.293 -0.080 RESID 171 (A): 1.611 0.093 0.578 -0.740 0.336 -0.809 RESID 172 (A): 1.376 0.211 0.060 0.018 0.160 0.773 RESID 173 (Q): 0.530 0.088 -0.406 -0.514 -0.087 -0.337 RESID 174 (L): 2.193 0.120 -0.390 -0.288 0.437 -0.049 RESID 175 (R): 1.259 -0.038 -0.780 0.673 0.782 0.477 RESID 176 (E): -0.876 -0.081 -0.355 -0.404 0.502 -0.136 RESID 177 (E): 1.563 0.077 -0.918 -0.291 0.095 -0.407 RESID 178 (R): 0.319 0.014 -0.315 -0.414 -0.669 0.579 RESID 179 (L): 0.380 -0.073 0.130 0.194 0.798 0.510 RESID 180 (R): 0.823 0.262 -0.617 -2.089 0.041 -0.663 RESID 181 (Q): 1.845 0.066 -1.053 -0.852 1.164 0.240 RESID 182 (Y): -1.696 0.212 0.557 -0.956 0.077 0.181 RESID 183 (A): 3.778 0.113 0.521 0.374 0.336 0.354 RESID 184 (E): 0.579 -0.077 -0.329 -0.628 0.024 0.262 RESID 185 (K): 4.717 -0.225 -0.473 1.188 -0.566 -0.127 RESID 186 (K): 3.510 0.200 1.393 -0.592 1.831 0.186 RESID 187 (A): 0.216 -0.138 -0.236 0.506 0.447 0.274 RESID 188 (K): -2.074 0.138 -0.335 -1.510 0.283 -0.687 RESID 189 (K): 3.578 -0.160 0.451 0.869 -0.891 0.554 RESID 190 (P): ----- -0.033 0.911 0.085 1.379 ----- RESID 191 (A): -2.903 -0.128 1.114 0.615 0.346 0.492 RESID 192 (L): 0.284 0.376 1.313 -0.362 0.673 0.050 RESID 193 (V): 3.156 -0.155 -0.505 -0.333 1.613 -0.043 RESID 194 (A): -2.279 -0.083 1.294 0.508 -1.013 -0.805 RESID 195 (K): 2.718 0.122 0.777 0.267 0.538 0.352 RESID 196 (S): -1.624 -0.033 -0.738 0.547 -0.737 -0.318 RESID 197 (S): -1.805 -0.215 1.265 -0.633 0.032 0.048 RESID 198 (I): -0.227 -0.026 -1.191 0.956 0.850 -0.063 RESID 199 (L): 0.234 0.099 -0.297 -0.701 3.031 -0.344 RESID 200 (L): 1.196 -0.127 -1.044 0.728 0.623 0.247 RESID 201 (D): -1.007 0.367 -0.438 -0.316 2.202 -0.209 RESID 202 (V): 1.506 0.448 -0.490 -0.494 1.262 0.754 RESID 203 (K): -1.485 0.133 -0.129 0.880 -1.730 0.052 RESID 204 (P): ----- 0.807 -0.065 -1.020 1.307 ----- RESID 205 (W): -3.051 -0.183 -0.043 0.586 0.579 -1.455 RESID 206 (D): -2.464 -0.428 -1.429 0.690 -2.270 0.019 RESID 207 (D): -6.176 -0.050 -0.339 -1.929 -0.778 0.065 RESID 208 (E): 4.071 0.060 1.498 -0.038 0.839 0.539 RESID 209 (T): 3.179 -0.245 0.290 2.063 0.717 0.229 RESID 210 (D): 0.136 0.013 -1.107 -0.561 -1.237 0.646 RESID 211 (M): -1.464 0.450 3.635 -3.519 -3.324 0.055 RESID 212 (A): 6.052 0.295 1.806 0.453 -0.740 0.131 RESID 213 (Q): 2.385 -0.088 -0.091 0.157 0.383 -0.738 RESID 214 (L): -1.605 -0.533 -1.056 1.734 0.935 0.394 RESID 215 (E): -0.578 -0.564 -2.042 0.750 -1.376 -0.362 RESID 216 (A): -0.961 -0.104 1.538 0.125 -0.627 -0.265 RESID 217 (C): -0.312 -0.195 0.596 0.699 -2.085 0.466 RESID 218 (V): 0.779 -0.561 -2.104 1.451 -0.204 0.166 RESID 219 (R): -4.199 -0.767 -0.377 0.368 -0.324 -0.040 RESID 220 (S): 1.151 -0.076 0.223 1.511 -0.525 -0.036 RESID 221 (I): 0.785 -0.114 0.322 1.483 0.622 0.303 RESID 222 (Q): 1.818 0.254 0.191 -0.655 1.800 -0.094 RESID 223 (L): -1.306 0.018 0.000 -0.540 1.010 0.434 RESID 224 (D): -1.014 -0.151 -0.282 0.218 -0.716 -0.086 RESID 225 (G): 0.144 ----- -1.027 0.641 ----- -0.266 RESID 226 (L): -1.496 0.226 0.556 0.052 4.068 0.119 RESID 227 (V): 0.537 0.216 1.646 1.257 1.264 -0.331 RESID 228 (W): 1.851 -0.172 0.538 1.423 0.281 0.284 RESID 229 (G): 4.418 ----- -0.062 -0.469 ----- 0.714 RESID 230 (A): 5.299 -0.052 0.067 0.295 0.355 0.248 RESID 231 (S): -3.268 -0.083 -0.097 -0.533 1.493 0.436 RESID 232 (K): -4.838 -0.180 -0.653 0.338 0.567 -0.100 RESID 233 (L): -0.716 0.120 1.198 -0.897 0.287 0.034 RESID 234 (V): 0.238 0.076 -0.358 0.730 2.417 -0.153 RESID 235 (P): ----- 0.032 0.344 0.700 0.910 ----- RESID 236 (V): -2.014 -0.146 -0.306 0.199 -0.005 0.055 RESID 237 (G): 2.347 ----- 1.947 -0.181 ----- 0.447 RESID 238 (Y): ----- -0.270 -0.676 0.495 -2.584 ----- RESID 239 (G): -6.476 ----- -0.384 0.444 ----- -0.486 RESID 240 (I): -6.591 0.151 0.900 -0.298 3.109 0.064 RESID 241 (R): -0.465 0.014 -0.619 0.239 -1.427 0.639 RESID 242 (K): -6.118 0.124 -0.460 -1.276 -0.434 -0.253 RESID 243 (L): -1.988 -0.068 -0.561 0.709 0.961 -0.217 RESID 244 (Q): 1.247 0.855 0.672 0.121 1.767 0.158 RESID 245 (I): -1.689 0.501 -1.805 0.398 0.584 0.196 RESID 246 (Q): -0.559 0.280 0.611 0.091 -0.010 0.022 RESID 247 (C): -6.579 -0.424 -0.974 1.159 1.393 0.099 RESID 248 (V): -4.779 -0.083 1.038 0.477 1.075 -0.579 RESID 249 (V): -3.845 0.406 1.121 -0.795 1.236 -0.096 RESID 250 (E): ----- 0.007 0.481 0.742 -0.797 ----- RESID 251 (D): -0.646 -0.189 0.007 -0.901 0.057 -0.263 RESID 252 (D): -1.458 -0.021 -0.559 -1.267 -0.575 1.341 RESID 253 (K): 1.344 -0.053 0.171 1.355 1.114 0.057 RESID 254 (V): -0.638 -0.014 -1.910 1.339 2.369 -0.549 RESID 255 (G): -1.476 ----- -0.813 -0.516 ----- -1.122 RESID 256 (T): -0.798 -0.316 -1.006 0.675 -1.315 -0.010 RESID 257 (D): -1.699 -0.015 -0.071 -0.661 -0.707 -0.116 RESID 258 (L): 4.848 0.143 -0.388 -0.181 0.637 0.140 RESID 259 (L): -0.023 -0.168 -0.461 -0.090 1.431 -0.158 RESID 260 (E): -3.590 -0.231 -0.305 1.123 0.387 -0.555 RESID 261 (E): 1.839 -0.212 -0.372 0.598 0.198 0.278 RESID 262 (E): -3.300 0.138 -0.315 -0.107 0.219 0.579 RESID 263 (I): -0.624 -0.049 -0.014 0.501 1.220 -0.330 RESID 264 (T): -2.545 -0.551 0.414 0.277 0.278 0.101 RESID 265 (K): -2.584 -0.015 0.782 0.583 -0.324 -0.263 RESID 266 (F): 2.271 0.481 -0.207 -1.151 -2.665 -0.340 RESID 267 (E): 2.099 0.242 -0.747 -0.240 1.917 0.000 RESID 268 (E): 2.394 -0.159 -1.088 0.196 -0.591 1.530 RESID 269 (H): -1.738 0.094 -0.911 0.171 2.258 -0.888 RESID 270 (V): -3.197 -0.641 -2.709 1.045 1.851 0.013 RESID 271 (Q): -1.750 0.261 0.453 -0.503 -0.535 -0.367 RESID 272 (S): -3.561 -0.265 -1.102 0.350 -1.995 -0.159 RESID 273 (V): -6.299 0.745 -2.007 -1.625 2.493 -0.256 RESID 274 (D): -4.892 0.214 -0.114 -0.760 1.092 0.465 RESID 275 (I): -0.217 -0.320 -0.756 1.610 -0.340 0.253 RESID 276 (A): 2.012 0.056 1.107 0.010 -0.632 0.109 RESID 277 (A): 1.156 -0.006 0.614 0.866 0.942 0.476 RESID 278 (F): -2.256 0.177 -0.003 0.967 0.538 -0.241 RESID 279 (N): -3.707 -0.121 -0.843 0.231 0.766 -0.276 RESID 280 (K): 0.827 -0.199 0.471 1.489 -0.676 0.041 DATA CS_STAT_INFO N RMS: 2.734 ppm Count: 125 Average Difference: 0.312 +/- 2.727 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 138 Average Difference: -0.003 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.944 ppm Count: 131 Average Difference: -0.009 +/- 0.948 ppm DATA CS_STAT_INFO CA RMS: 0.902 ppm Count: 131 Average Difference: -0.116 +/- 0.898 ppm DATA CS_STAT_INFO CB RMS: 1.246 ppm Count: 124 Average Difference: -0.264 +/- 1.223 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 125 Average Difference: -0.023 +/- 0.432 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.487 4.487 4.580 -0.093 RESID 150 (P): C 177.579 177.579 177.049 0.530 RESID 150 (P): CA 63.584 63.584 62.320 1.264 RESID 150 (P): CB 32.169 32.169 33.014 -0.845 RESID 151 (G): N 111.196 111.196 109.347 1.849 RESID 151 (G): C 174.909 174.909 174.041 0.868 RESID 151 (G): CA 45.352 45.352 44.818 0.534 RESID 151 (G): H 8.773 8.773 8.283 0.490 RESID 152 (S): N 115.921 115.921 119.076 -3.155 RESID 152 (S): HA 4.517 4.517 4.729 -0.212 RESID 152 (S): C 174.334 174.334 174.097 0.237 RESID 152 (S): CA 58.311 58.311 58.038 0.273 RESID 152 (S): CB 64.010 64.010 64.859 -0.849 RESID 152 (S): H 8.244 8.244 8.454 -0.210 RESID 153 (E): N 122.697 122.697 124.159 -1.462 RESID 153 (E): HA 4.322 4.322 4.816 -0.494 RESID 153 (E): C 176.551 176.551 175.268 1.283 RESID 153 (E): CA 57.108 57.108 55.712 1.396 RESID 153 (E): CB 29.866 29.866 30.652 -0.786 RESID 153 (E): H 8.722 8.722 8.404 0.318 RESID 154 (D): N 120.310 120.310 119.955 0.355 RESID 154 (D): HA 4.592 4.592 4.646 -0.054 RESID 154 (D): C 176.081 176.081 175.386 0.695 RESID 154 (D): CA 54.642 54.642 53.352 1.290 RESID 154 (D): CB 41.253 41.253 42.310 -1.057 RESID 154 (D): H 8.261 8.261 8.578 -0.317 RESID 155 (D): N 120.450 120.450 119.732 0.718 RESID 155 (D): HA 4.593 4.593 4.616 -0.023 RESID 155 (D): C 176.088 176.088 175.007 1.081 RESID 155 (D): CA 54.520 54.520 54.408 0.112 RESID 155 (D): CB 41.095 41.095 40.387 0.708 RESID 155 (D): H 8.160 8.160 8.407 -0.247 RESID 156 (D): N 120.662 120.662 127.192 -6.530 RESID 156 (D): HA 4.596 4.596 4.892 -0.296 RESID 156 (D): C 176.305 176.305 174.978 1.327 RESID 156 (D): CA 54.566 54.566 53.479 1.087 RESID 156 (D): CB 41.200 41.200 40.619 0.581 RESID 156 (D): H 8.282 8.282 8.224 0.058 RESID 157 (I): N 120.543 120.543 123.961 -3.418 RESID 157 (I): HA 4.097 4.097 4.280 -0.183 RESID 157 (I): C 175.969 175.969 174.947 1.022 RESID 157 (I): CA 61.583 61.583 59.500 2.083 RESID 157 (I): CB 39.023 39.023 39.280 -0.257 RESID 157 (I): H 7.922 7.922 7.840 0.082 RESID 158 (D): N 123.990 123.990 126.858 -2.868 RESID 158 (D): HA 4.595 4.595 4.542 0.053 RESID 158 (D): C 176.416 176.416 175.225 1.191 RESID 158 (D): CA 54.353 54.353 54.370 -0.017 RESID 158 (D): CB 41.060 41.060 41.805 -0.745 RESID 158 (D): H 8.370 8.370 8.409 -0.039 RESID 159 (L): N 123.071 123.071 122.501 0.570 RESID 159 (L): HA 4.192 4.192 4.308 -0.116 RESID 159 (L): C 177.491 177.491 177.145 0.346 RESID 159 (L): CA 55.597 55.597 54.806 0.791 RESID 159 (L): CB 41.930 41.930 42.529 -0.599 RESID 159 (L): H 8.100 8.100 8.071 0.029 RESID 160 (F): N 119.602 119.602 116.131 3.471 RESID 160 (F): HA 4.624 4.624 4.272 0.352 RESID 160 (F): C 176.573 176.573 176.035 0.538 RESID 160 (F): CA 58.000 58.000 58.484 -0.484 RESID 160 (F): CB 39.456 39.456 38.212 1.244 RESID 160 (F): H 8.203 8.203 7.475 0.728 RESID 161 (G): N 110.253 110.253 107.242 3.011 RESID 161 (G): C 174.200 174.200 173.510 0.690 RESID 161 (G): CA 45.527 45.527 45.454 0.073 RESID 161 (G): H 8.252 8.252 8.594 -0.342 RESID 162 (S): N 115.670 115.670 117.376 -1.706 RESID 162 (S): HA 4.517 4.517 4.514 0.003 RESID 162 (S): C 174.334 174.334 174.293 0.041 RESID 162 (S): CA 58.337 58.337 57.345 0.992 RESID 162 (S): CB 64.000 64.000 62.330 1.670 RESID 162 (S): H 8.264 8.264 8.127 0.137 RESID 163 (D): N 122.200 122.200 124.409 -2.209 RESID 163 (D): HA 4.647 4.647 4.774 -0.127 RESID 163 (D): C 176.013 176.013 174.852 1.161 RESID 163 (D): CA 54.519 54.519 54.135 0.384 RESID 163 (D): CB 41.059 41.059 42.002 -0.943 RESID 163 (D): H 8.506 8.506 8.121 0.385 RESID 164 (N): N 118.818 118.818 122.072 -3.254 RESID 164 (N): HA 4.716 4.716 4.584 0.132 RESID 164 (N): C 175.342 175.342 174.644 0.698 RESID 164 (N): CA 53.462 53.462 53.711 -0.249 RESID 164 (N): CB 39.187 39.187 39.361 -0.174 RESID 164 (N): H 8.341 8.341 8.714 -0.373 RESID 165 (E): N 121.575 121.575 121.203 0.372 RESID 165 (E): HA 4.270 4.270 4.408 -0.138 RESID 165 (E): C 176.842 176.842 176.306 0.536 RESID 165 (E): CA 57.136 57.136 55.894 1.242 RESID 165 (E): CB 30.211 30.211 29.374 0.837 RESID 165 (E): H 8.458 8.458 8.361 0.097 RESID 166 (E): N 121.335 121.335 124.366 -3.031 RESID 166 (E): HA 4.256 4.256 4.209 0.047 RESID 166 (E): C 176.842 176.842 177.012 -0.170 RESID 166 (E): CA 57.100 57.100 57.853 -0.753 RESID 166 (E): CB 30.236 30.236 30.049 0.187 RESID 166 (E): H 8.410 8.410 8.551 -0.141 RESID 167 (E): N 122.117 122.117 120.650 1.467 RESID 167 (E): HA 4.227 4.227 4.385 -0.158 RESID 167 (E): C 176.573 176.573 175.311 1.262 RESID 167 (E): CA 57.020 57.020 55.360 1.660 RESID 167 (E): CB 30.528 30.528 29.359 1.169 RESID 167 (E): H 8.354 8.354 8.080 0.274 RESID 168 (D): N 122.036 122.036 126.569 -4.533 RESID 168 (D): HA 4.628 4.628 4.649 -0.021 RESID 168 (D): C 176.800 176.800 178.141 -1.341 RESID 168 (D): CA 54.520 54.520 54.563 -0.043 RESID 168 (D): CB 41.418 41.418 42.645 -1.227 RESID 168 (D): H 8.383 8.383 8.124 0.259 RESID 169 (K): N 123.209 123.209 125.987 -2.778 RESID 169 (K): HA 4.146 4.146 3.909 0.237 RESID 169 (K): C 178.320 178.320 178.367 -0.047 RESID 169 (K): CA 58.378 58.378 59.233 -0.855 RESID 169 (K): CB 32.556 32.556 31.554 1.002 RESID 169 (K): H 8.409 8.409 8.745 -0.336 RESID 170 (E): N 120.540 120.540 119.561 0.979 RESID 170 (E): HA 4.152 4.152 4.139 0.013 RESID 170 (E): C 178.163 178.163 178.683 -0.520 RESID 170 (E): CA 58.318 58.318 58.771 -0.453 RESID 170 (E): CB 29.525 29.525 28.895 0.629 RESID 170 (E): H 8.351 8.351 8.832 -0.481 RESID 171 (A): N 123.622 123.622 122.288 1.334 RESID 171 (A): HA 4.165 4.165 4.022 0.143 RESID 171 (A): C 180.021 180.021 179.295 0.726 RESID 171 (A): CA 54.356 54.356 54.918 -0.562 RESID 171 (A): CB 18.497 18.497 18.084 0.413 RESID 171 (A): H 8.124 8.124 7.819 0.305 RESID 172 (A): N 121.918 121.918 121.086 0.832 RESID 172 (A): HA 4.105 4.105 4.019 0.086 RESID 172 (A): C 179.820 179.820 179.805 0.015 RESID 172 (A): CA 54.824 54.824 55.119 -0.295 RESID 172 (A): CB 18.568 18.568 18.426 0.142 RESID 172 (A): H 8.252 8.252 7.997 0.255 RESID 173 (Q): N 118.383 118.383 117.876 0.507 RESID 173 (Q): HA 4.152 4.152 4.528 -0.376 RESID 173 (Q): C 178.230 178.230 178.393 -0.163 RESID 173 (Q): CA 58.251 58.251 58.077 0.174 RESID 173 (Q): CB 28.396 28.396 28.725 -0.329 RESID 173 (Q): H 8.105 8.105 7.957 0.148 RESID 174 (L): N 121.050 121.050 121.410 -0.360 RESID 174 (L): HA 4.204 4.204 4.135 0.069 RESID 174 (L): C 179.014 179.014 178.783 0.231 RESID 174 (L): CA 57.313 57.313 57.754 -0.441 RESID 174 (L): CB 41.732 41.732 41.737 -0.006 RESID 174 (L): H 7.919 7.919 8.132 -0.213 RESID 175 (R): N 120.404 120.404 118.584 1.820 RESID 175 (R): HA 4.051 4.051 4.072 -0.021 RESID 175 (R): C 178.163 178.163 178.409 -0.246 RESID 175 (R): CA 59.182 59.182 59.128 0.054 RESID 175 (R): CB 30.196 30.196 29.495 0.701 RESID 175 (R): H 8.017 8.017 8.515 -0.498 RESID 176 (E): N 119.151 119.151 121.018 -1.867 RESID 176 (E): HA 4.065 4.065 4.027 0.038 RESID 176 (E): C 178.828 178.828 178.981 -0.153 RESID 176 (E): CA 58.803 58.803 59.514 -0.711 RESID 176 (E): CB 29.940 29.940 29.317 0.624 RESID 176 (E): H 8.144 8.144 7.667 0.477 RESID 177 (E): N 120.445 120.445 118.763 1.682 RESID 177 (E): HA 4.139 4.139 3.949 0.190 RESID 177 (E): C 178.566 178.566 178.880 -0.314 RESID 177 (E): CA 58.903 58.903 59.524 -0.621 RESID 177 (E): CB 29.559 29.559 29.124 0.435 RESID 177 (E): H 8.156 8.156 8.128 0.028 RESID 178 (R): N 120.130 120.130 119.745 0.385 RESID 178 (R): HA 4.126 4.126 4.127 -0.001 RESID 178 (R): C 178.656 178.656 178.998 -0.342 RESID 178 (R): CA 58.903 58.903 59.309 -0.407 RESID 178 (R): CB 29.559 29.559 30.180 -0.621 RESID 178 (R): H 8.158 8.158 8.149 0.009 RESID 179 (L): N 120.150 120.150 119.295 0.855 RESID 179 (L): HA 4.193 4.193 4.094 0.099 RESID 179 (L): C 179.350 179.350 179.333 0.017 RESID 179 (L): CA 57.361 57.361 57.554 -0.193 RESID 179 (L): CB 41.831 41.831 41.587 0.244 RESID 179 (L): H 8.077 8.077 7.879 0.198 RESID 180 (R): N 120.794 120.794 119.679 1.115 RESID 180 (R): HA 4.164 4.164 3.959 0.205 RESID 180 (R): C 178.202 178.202 178.859 -0.657 RESID 180 (R): CA 58.243 58.243 60.119 -1.876 RESID 180 (R): CB 30.176 30.176 30.021 0.155 RESID 180 (R): H 8.013 8.013 8.262 -0.249 RESID 181 (Q): N 119.140 119.140 118.391 0.749 RESID 181 (Q): HA 4.149 4.149 4.044 0.105 RESID 181 (Q): C 177.603 177.603 178.479 -0.876 RESID 181 (Q): CA 57.776 57.776 58.812 -1.036 RESID 181 (Q): CB 29.926 29.926 28.857 1.069 RESID 181 (Q): H 8.143 8.143 8.391 -0.248 RESID 182 (Y): N 120.122 120.122 121.008 -0.886 RESID 182 (Y): HA 4.432 4.432 4.206 0.226 RESID 182 (Y): C 176.839 176.839 176.769 0.070 RESID 182 (Y): CA 59.567 59.567 61.144 -1.577 RESID 182 (Y): CB 38.411 38.411 38.357 0.054 RESID 182 (Y): H 8.099 8.099 8.433 -0.334 RESID 183 (A): N 123.102 123.102 120.859 2.243 RESID 183 (A): HA 4.145 4.145 3.996 0.149 RESID 183 (A): C 179.059 179.059 179.104 -0.045 RESID 183 (A): CA 53.922 53.922 54.549 -0.627 RESID 183 (A): CB 18.804 18.804 18.270 0.534 RESID 183 (A): H 8.037 8.037 7.748 0.289 RESID 184 (E): N 119.151 119.151 118.276 0.875 RESID 184 (E): HA 4.136 4.136 4.163 -0.027 RESID 184 (E): C 177.626 177.626 178.647 -1.021 RESID 184 (E): CA 57.818 57.818 57.939 -0.121 RESID 184 (E): CB 30.045 30.045 30.368 -0.323 RESID 184 (E): H 8.142 8.142 7.788 0.354 RESID 185 (K): N 120.890 120.890 115.959 4.931 RESID 185 (K): HA 4.171 4.171 4.312 -0.141 RESID 185 (K): C 177.470 177.470 176.114 1.356 RESID 185 (K): CA 58.602 58.602 55.537 3.065 RESID 185 (K): CB 32.826 32.826 32.937 -0.111 RESID 185 (K): H 8.017 8.017 8.107 -0.090 RESID 186 (K): N 120.890 120.890 115.080 5.810 RESID 186 (K): HA 4.191 4.191 3.466 0.725 RESID 186 (K): C 176.653 176.653 175.442 1.211 RESID 186 (K): CA 57.625 57.625 56.294 1.331 RESID 186 (K): CB 32.767 32.767 28.941 3.826 RESID 186 (K): H 8.018 8.018 7.500 0.518 RESID 187 (A): N 123.740 123.740 122.254 1.486 RESID 187 (A): HA 4.257 4.257 4.057 0.200 RESID 187 (A): C 177.670 177.670 176.848 0.822 RESID 187 (A): CA 52.582 52.582 52.987 -0.405 RESID 187 (A): CB 19.211 19.211 18.154 1.057 RESID 187 (A): H 7.979 7.979 7.730 0.249 RESID 188 (K): N 120.535 120.535 123.715 -3.180 RESID 188 (K): HA 4.283 4.283 4.582 -0.299 RESID 188 (K): C 176.390 176.390 175.722 0.668 RESID 188 (K): CA 56.275 56.275 55.119 1.156 RESID 188 (K): CB 33.110 33.110 33.315 -0.205 RESID 188 (K): H 8.086 8.086 7.826 0.260 RESID 189 (K): N 124.424 124.424 120.733 3.691 RESID 189 (K): HA 4.582 4.582 4.202 0.380 RESID 189 (K): C 174.468 174.468 174.310 0.158 RESID 189 (K): CA 54.310 54.310 56.043 -1.733 RESID 189 (K): CB 32.637 32.637 31.950 0.687 RESID 189 (K): H 8.273 8.273 8.600 -0.327 RESID 190 (P): HA 4.391 4.391 4.517 -0.126 RESID 190 (P): C 176.462 176.462 175.836 0.626 RESID 190 (P): CA 63.020 63.020 62.861 0.160 RESID 190 (P): CB 32.070 32.070 30.960 1.110 RESID 191 (A): N 124.610 124.610 126.936 -2.326 RESID 191 (A): HA 4.287 4.287 4.476 -0.189 RESID 191 (A): C 177.538 177.538 177.782 -0.244 RESID 191 (A): CA 52.358 52.358 51.130 1.228 RESID 191 (A): CB 19.169 19.169 20.051 -0.882 RESID 191 (A): H 8.379 8.379 7.978 0.401 RESID 192 (L): N 122.190 122.190 121.729 0.461 RESID 192 (L): HA 4.370 4.370 4.283 0.087 RESID 192 (L): C 176.946 176.946 176.427 0.519 RESID 192 (L): CA 54.925 54.925 54.679 0.246 RESID 192 (L): CB 42.356 42.356 40.428 1.928 RESID 192 (L): H 8.213 8.213 8.323 -0.110 RESID 193 (V): N 122.217 122.217 122.832 -0.615 RESID 193 (V): HA 4.118 4.118 4.060 0.058 RESID 193 (V): C 175.141 175.141 175.766 -0.625 RESID 193 (V): CA 61.616 61.616 61.446 0.170 RESID 193 (V): CB 33.329 33.329 32.910 0.419 RESID 193 (V): H 8.098 8.098 7.741 0.357 RESID 194 (A): N 129.928 129.928 130.508 -0.580 RESID 194 (A): HA 4.387 4.387 4.218 0.169 RESID 194 (A): C 177.149 177.149 176.009 1.140 RESID 194 (A): CA 52.611 52.611 52.887 -0.276 RESID 194 (A): CB 19.156 19.156 19.186 -0.030 RESID 194 (A): H 8.462 8.462 8.718 -0.256 RESID 195 (K): N 123.735 123.735 124.099 -0.364 RESID 195 (K): HA 5.477 5.477 5.231 0.246 RESID 195 (K): C 176.417 176.417 175.612 0.805 RESID 195 (K): CA 55.436 55.436 54.768 0.668 RESID 195 (K): CB 37.688 37.688 36.114 1.574 RESID 195 (K): H 8.657 8.657 8.294 0.363 RESID 196 (S): N 115.838 115.838 120.505 -4.667 RESID 196 (S): HA 5.108 5.108 4.558 0.550 RESID 196 (S): C 171.888 171.888 172.925 -1.037 RESID 196 (S): CA 58.247 58.247 57.963 0.284 RESID 196 (S): CB 65.725 65.725 64.567 1.158 RESID 196 (S): H 8.857 8.857 8.841 0.016 RESID 197 (S): N 118.057 118.057 122.096 -4.039 RESID 197 (S): HA 5.223 5.223 5.112 0.111 RESID 197 (S): C 174.114 174.114 172.898 1.216 RESID 197 (S): CA 55.994 55.994 56.614 -0.620 RESID 197 (S): CB 64.110 64.110 63.493 0.617 RESID 197 (S): H 9.135 9.135 8.834 0.301 RESID 198 (I): N 127.665 127.665 127.867 -0.202 RESID 198 (I): HA 4.741 4.741 4.656 0.085 RESID 198 (I): C 173.818 173.818 175.077 -1.259 RESID 198 (I): CA 60.480 60.480 59.758 0.722 RESID 198 (I): CB 40.878 40.878 39.732 1.146 RESID 198 (I): H 9.031 9.031 9.293 -0.262 RESID 199 (L): N 128.945 128.945 128.518 0.427 RESID 199 (L): HA 5.026 5.026 5.061 -0.035 RESID 199 (L): C 175.234 175.234 175.837 -0.603 RESID 199 (L): CA 53.514 53.514 54.042 -0.528 RESID 199 (L): CB 45.520 45.520 42.273 3.247 RESID 199 (L): H 8.752 8.752 8.817 -0.065 RESID 200 (L): N 127.146 127.146 125.536 1.610 RESID 200 (L): HA 5.038 5.038 4.726 0.312 RESID 200 (L): C 174.581 174.581 175.450 -0.869 RESID 200 (L): CA 54.232 54.232 54.538 -0.307 RESID 200 (L): CB 44.702 44.702 43.695 1.007 RESID 200 (L): H 9.350 9.350 8.989 0.361 RESID 201 (D): N 121.528 121.528 123.562 -2.034 RESID 201 (D): HA 5.514 5.514 4.845 0.669 RESID 201 (D): C 175.779 175.779 175.004 0.775 RESID 201 (D): CA 52.503 52.503 53.102 -0.600 RESID 201 (D): CB 43.726 43.726 41.551 2.175 RESID 201 (D): H 8.972 8.972 8.887 0.085 RESID 202 (V): N 125.557 125.557 126.722 -1.165 RESID 202 (V): HA 4.536 4.536 4.104 0.432 RESID 202 (V): C 174.736 174.736 174.307 0.429 RESID 202 (V): CA 61.286 61.286 61.773 -0.487 RESID 202 (V): CB 32.529 32.529 32.025 0.504 RESID 202 (V): H 9.815 9.815 8.952 0.863 RESID 203 (K): N 128.321 128.321 129.222 -0.901 RESID 203 (K): HA 4.818 4.818 4.759 0.059 RESID 203 (K): C 174.191 174.191 174.069 0.122 RESID 203 (K): CA 53.757 53.757 52.950 0.807 RESID 203 (K): CB 32.670 32.670 34.607 -1.937 RESID 203 (K): H 8.752 8.752 7.908 0.844 RESID 204 (P): HA 5.454 5.454 4.976 0.478 RESID 204 (P): C 176.677 176.677 176.272 0.405 RESID 204 (P): CA 61.390 61.390 62.406 -1.016 RESID 204 (P): CB 33.920 33.920 32.724 1.196 RESID 205 (W): N 117.327 117.327 122.254 -4.927 RESID 205 (W): HA 4.269 4.269 4.660 -0.391 RESID 205 (W): C 176.697 176.697 176.899 -0.202 RESID 205 (W): CA 60.695 60.695 59.507 1.188 RESID 205 (W): CB 30.586 30.586 30.150 0.436 RESID 205 (W): H 6.870 6.870 8.364 -1.494 RESID 206 (D): N 113.231 113.231 114.993 -1.762 RESID 206 (D): HA 4.605 4.605 4.884 -0.279 RESID 206 (D): C 175.608 175.608 175.692 -0.084 RESID 206 (D): CA 54.141 54.141 52.926 1.215 RESID 206 (D): CB 41.312 41.312 42.669 -1.357 RESID 206 (D): H 8.165 8.165 7.816 0.349 RESID 207 (D): N 115.430 115.430 119.384 -3.954 RESID 207 (D): HA 4.351 4.351 4.520 -0.169 RESID 207 (D): C 176.230 176.230 176.880 -0.650 RESID 207 (D): CA 55.425 55.425 55.967 -0.542 RESID 207 (D): CB 40.016 40.016 40.661 -0.645 RESID 207 (D): H 8.868 8.868 8.718 0.150 RESID 208 (E): N 120.067 120.067 118.364 1.703 RESID 208 (E): HA 4.442 4.442 4.216 0.226 RESID 208 (E): C 177.522 177.522 176.870 0.652 RESID 208 (E): CA 55.984 55.984 57.830 -1.846 RESID 208 (E): CB 30.494 30.494 30.065 0.429 RESID 208 (E): H 8.776 8.776 8.128 0.648 RESID 209 (T): N 120.588 120.588 117.831 2.757 RESID 209 (T): HA 4.169 4.169 4.436 -0.267 RESID 209 (T): C 174.207 174.207 173.720 0.487 RESID 209 (T): CA 64.722 64.722 63.095 1.627 RESID 209 (T): CB 70.012 70.012 69.254 0.758 RESID 209 (T): H 7.725 7.725 7.591 0.134 RESID 210 (D): N 127.978 127.978 126.811 1.167 RESID 210 (D): HA 4.579 4.579 4.700 -0.121 RESID 210 (D): C 176.339 176.339 177.266 -0.927 RESID 210 (D): CA 54.042 54.042 53.998 0.044 RESID 210 (D): CB 40.894 40.894 42.559 -1.665 RESID 210 (D): H 9.262 9.262 8.664 0.598 RESID 211 (M): N 125.896 125.896 125.136 0.760 RESID 211 (M): HA 4.590 4.590 4.243 0.347 RESID 211 (M): C 180.433 180.433 177.288 3.145 RESID 211 (M): CA 55.460 55.460 58.767 -3.308 RESID 211 (M): CB 29.162 29.162 32.657 -3.495 RESID 211 (M): H 8.858 8.858 8.729 0.129 RESID 212 (A): N 126.374 126.374 121.714 4.660 RESID 212 (A): HA 4.276 4.276 4.110 0.166 RESID 212 (A): C 181.102 181.102 179.341 1.761 RESID 212 (A): CA 55.227 55.227 54.697 0.530 RESID 212 (A): CB 17.521 17.521 18.564 -1.043 RESID 212 (A): H 8.366 8.366 8.076 0.290 RESID 213 (Q): N 121.014 121.014 118.003 3.011 RESID 213 (Q): HA 3.923 3.923 3.983 -0.060 RESID 213 (Q): C 178.114 178.114 178.084 0.030 RESID 213 (Q): CA 58.183 58.183 58.373 -0.190 RESID 213 (Q): CB 28.279 28.279 28.124 0.155 RESID 213 (Q): H 7.855 7.855 8.972 -1.117 RESID 214 (L): N 121.166 121.166 121.941 -0.775 RESID 214 (L): HA 3.345 3.345 3.909 -0.564 RESID 214 (L): C 178.005 178.005 179.043 -1.038 RESID 214 (L): CA 60.252 60.252 58.243 2.009 RESID 214 (L): CB 42.517 42.517 41.481 1.036 RESID 214 (L): H 8.192 8.192 7.621 0.571 RESID 215 (E): N 118.687 118.687 119.359 -0.672 RESID 215 (E): HA 3.324 3.324 3.973 -0.649 RESID 215 (E): C 176.604 176.604 178.652 -2.048 RESID 215 (E): CA 60.127 60.127 59.336 0.791 RESID 215 (E): CB 28.297 28.297 29.700 -1.403 RESID 215 (E): H 7.902 7.902 7.649 0.253 RESID 216 (A): N 120.792 120.792 122.431 -1.639 RESID 216 (A): HA 3.821 3.821 3.948 -0.127 RESID 216 (A): C 181.102 181.102 179.760 1.342 RESID 216 (A): CA 54.941 54.941 55.157 -0.216 RESID 216 (A): CB 17.449 17.449 17.892 -0.443 RESID 216 (A): H 7.763 7.763 8.158 -0.395 RESID 217 (C): N 116.592 116.592 116.996 -0.404 RESID 217 (C): HA 3.433 3.433 3.878 -0.445 RESID 217 (C): C 177.522 177.522 177.486 0.036 RESID 217 (C): CA 63.830 63.830 62.332 1.498 RESID 217 (C): CB 24.440 24.440 25.588 -1.148 RESID 217 (C): H 8.002 8.002 8.009 -0.007 RESID 218 (V): N 121.495 121.495 119.970 1.525 RESID 218 (V): HA 3.171 3.171 4.000 -0.829 RESID 218 (V): C 175.732 175.732 178.278 -2.546 RESID 218 (V): CA 67.517 67.517 65.928 1.589 RESID 218 (V): CB 31.103 31.103 30.869 0.234 RESID 218 (V): H 7.537 7.537 7.472 0.065 RESID 219 (R): N 112.233 112.233 118.519 -6.286 RESID 219 (R): HA 2.754 2.754 4.044 -1.290 RESID 219 (R): C 176.308 176.308 176.998 -0.690 RESID 219 (R): CA 58.195 58.195 57.744 0.451 RESID 219 (R): CB 29.262 29.262 29.602 -0.340 RESID 219 (R): H 7.839 7.839 8.103 -0.264 RESID 220 (S): N 114.342 114.342 114.208 0.134 RESID 220 (S): HA 4.347 4.347 4.486 -0.139 RESID 220 (S): C 174.752 174.752 173.935 0.817 RESID 220 (S): CA 59.704 59.704 59.428 0.276 RESID 220 (S): CB 63.381 63.381 63.886 -0.505 RESID 220 (S): H 7.469 7.469 7.669 -0.200 RESID 221 (I): N 125.718 125.718 123.780 1.938 RESID 221 (I): HA 4.038 4.038 4.192 -0.154 RESID 221 (I): C 175.405 175.405 174.901 0.504 RESID 221 (I): CA 63.541 63.541 61.805 1.736 RESID 221 (I): CB 38.013 38.013 37.581 0.432 RESID 221 (I): H 7.755 7.755 7.408 0.347 RESID 222 (Q): N 130.962 130.962 128.542 2.420 RESID 222 (Q): HA 4.899 4.899 4.757 0.142 RESID 222 (Q): C 174.549 174.549 174.287 0.262 RESID 222 (Q): CA 54.505 54.505 55.164 -0.659 RESID 222 (Q): CB 30.211 30.211 30.019 0.192 RESID 222 (Q): H 8.553 8.553 8.613 -0.060 RESID 223 (L): N 124.833 124.833 126.596 -1.763 RESID 223 (L): HA 4.599 4.599 4.757 -0.158 RESID 223 (L): C 175.919 175.919 176.074 -0.155 RESID 223 (L): CA 53.188 53.188 53.272 -0.084 RESID 223 (L): CB 45.993 45.993 45.566 0.426 RESID 223 (L): H 8.275 8.275 8.445 -0.170 RESID 224 (D): N 123.048 123.048 123.448 -0.400 RESID 224 (D): HA 4.354 4.354 4.547 -0.193 RESID 224 (D): C 176.433 176.433 177.036 -0.603 RESID 224 (D): CA 55.873 55.873 55.980 -0.107 RESID 224 (D): CB 40.390 40.390 41.066 -0.676 RESID 224 (D): H 8.545 8.545 8.599 -0.054 RESID 225 (G): N 111.619 111.619 111.216 0.403 RESID 225 (G): C 172.261 172.261 173.430 -1.169 RESID 225 (G): CA 45.500 45.500 44.912 0.588 RESID 225 (G): H 8.494 8.494 8.756 -0.262 RESID 226 (L): N 121.051 121.051 122.506 -1.455 RESID 226 (L): HA 4.896 4.896 4.844 0.052 RESID 226 (L): C 175.483 175.483 175.272 0.211 RESID 226 (L): CA 53.933 53.933 53.896 0.037 RESID 226 (L): CB 45.396 45.396 41.298 4.098 RESID 226 (L): H 7.624 7.624 7.531 0.093 RESID 227 (V): N 127.451 127.451 126.621 0.830 RESID 227 (V): HA 4.372 4.372 4.065 0.307 RESID 227 (V): C 176.433 176.433 174.997 1.436 RESID 227 (V): CA 61.598 61.598 61.133 0.465 RESID 227 (V): CB 34.819 34.819 34.303 0.516 RESID 227 (V): H 8.509 8.509 8.929 -0.420 RESID 228 (W): N 129.260 129.260 126.166 3.094 RESID 228 (W): HA 4.707 4.707 5.092 -0.385 RESID 228 (W): C 177.117 177.117 175.875 1.242 RESID 228 (W): CA 58.314 58.314 56.442 1.872 RESID 228 (W): CB 31.472 31.472 32.716 -1.244 RESID 228 (W): H 8.964 8.964 8.601 0.363 RESID 229 (G): N 114.266 114.266 106.295 7.971 RESID 229 (G): C 173.195 173.195 172.554 0.641 RESID 229 (G): CA 43.825 43.825 44.141 -0.316 RESID 229 (G): H 9.276 9.276 8.674 0.602 RESID 230 (A): N 126.413 126.413 120.531 5.882 RESID 230 (A): HA 4.461 4.461 4.491 -0.030 RESID 230 (A): C 176.697 176.697 177.173 -0.476 RESID 230 (A): CA 52.641 52.641 52.529 0.112 RESID 230 (A): CB 20.193 20.193 19.575 0.618 RESID 230 (A): H 8.529 8.529 8.315 0.214 RESID 231 (S): N 112.657 112.657 114.904 -2.247 RESID 231 (S): HA 5.635 5.635 5.637 -0.002 RESID 231 (S): C 173.615 173.615 173.648 -0.033 RESID 231 (S): CA 56.365 56.365 56.495 -0.130 RESID 231 (S): CB 67.268 67.268 66.385 0.883 RESID 231 (S): H 8.749 8.749 8.246 0.503 RESID 232 (K): N 117.242 117.242 117.215 0.027 RESID 232 (K): HA 4.560 4.560 4.660 -0.100 RESID 232 (K): C 173.989 173.989 174.400 -0.411 RESID 232 (K): CA 55.400 55.400 55.526 -0.126 RESID 232 (K): CB 36.194 36.194 35.537 0.657 RESID 232 (K): H 8.878 8.878 8.843 0.035 RESID 233 (L): N 121.600 121.600 121.085 0.515 RESID 233 (L): HA 5.335 5.335 5.552 -0.217 RESID 233 (L): C 177.491 177.491 175.850 1.641 RESID 233 (L): CA 53.444 53.444 53.752 -0.307 RESID 233 (L): CB 42.834 42.834 42.754 0.080 RESID 233 (L): H 8.563 8.563 8.704 -0.141 RESID 234 (V): N 124.838 124.838 124.642 0.196 RESID 234 (V): HA 4.645 4.645 4.674 -0.029 RESID 234 (V): C 173.901 173.901 174.195 -0.294 RESID 234 (V): CA 59.264 59.264 58.685 0.578 RESID 234 (V): CB 35.101 35.101 33.933 1.168 RESID 234 (V): H 8.943 8.943 9.074 -0.131 RESID 235 (P): HA 4.643 4.643 4.407 0.236 RESID 235 (P): C 177.132 177.132 176.450 0.682 RESID 235 (P): CA 63.699 63.699 63.551 0.148 RESID 235 (P): CB 32.533 32.533 31.522 1.011 RESID 236 (V): N 118.154 118.154 121.288 -3.134 RESID 236 (V): HA 4.445 4.445 4.569 -0.124 RESID 236 (V): C 175.577 175.577 176.151 -0.574 RESID 236 (V): CA 61.591 61.591 61.967 -0.376 RESID 236 (V): CB 32.572 32.572 33.073 -0.501 RESID 236 (V): H 8.542 8.542 8.166 0.376 RESID 237 (G): N 110.140 110.140 107.695 2.445 RESID 237 (G): C 174.020 174.020 172.543 1.477 RESID 237 (G): CA 45.031 45.031 43.944 1.087 RESID 237 (G): H 7.768 7.768 7.557 0.211 RESID 238 (Y): HA 4.225 4.225 4.347 -0.122 RESID 238 (Y): C 176.091 176.091 177.006 -0.915 RESID 238 (Y): CA 59.020 59.020 58.202 0.819 RESID 238 (Y): CB 35.844 35.844 37.400 -1.556 RESID 239 (G): N 107.953 107.953 114.596 -6.643 RESID 239 (G): C 173.911 173.911 174.050 -0.139 RESID 239 (G): CA 45.713 45.713 45.139 0.574 RESID 239 (G): H 8.384 8.384 8.535 -0.151 RESID 240 (I): N 120.226 120.226 124.545 -4.319 RESID 240 (I): HA 4.164 4.164 4.070 0.094 RESID 240 (I): C 175.701 175.701 175.219 0.482 RESID 240 (I): CA 60.632 60.632 61.456 -0.824 RESID 240 (I): CB 38.904 38.904 37.150 1.754 RESID 240 (I): H 7.760 7.760 7.736 0.024 RESID 241 (R): N 126.823 126.823 127.049 -0.226 RESID 241 (R): HA 5.014 5.014 5.043 -0.029 RESID 241 (R): C 174.300 174.300 174.907 -0.607 RESID 241 (R): CA 54.670 54.670 54.815 -0.145 RESID 241 (R): CB 32.922 32.922 34.437 -1.515 RESID 241 (R): H 8.808 8.808 8.264 0.544 RESID 242 (K): N 115.451 115.451 120.776 -5.325 RESID 242 (K): HA 4.826 4.826 4.563 0.263 RESID 242 (K): C 174.347 174.347 175.040 -0.693 RESID 242 (K): CA 53.377 53.377 54.969 -1.592 RESID 242 (K): CB 34.960 34.960 35.279 -0.319 RESID 242 (K): H 8.706 8.706 8.871 -0.165 RESID 243 (L): N 122.960 122.960 125.299 -2.339 RESID 243 (L): HA 4.739 4.739 4.921 -0.182 RESID 243 (L): C 174.347 174.347 174.944 -0.597 RESID 243 (L): CA 54.009 54.009 53.311 0.698 RESID 243 (L): CB 44.167 44.167 42.879 1.288 RESID 243 (L): H 8.622 8.622 8.897 -0.275 RESID 244 (Q): N 129.598 129.598 128.428 1.170 RESID 244 (Q): HA 5.954 5.954 5.406 0.548 RESID 244 (Q): C 174.985 174.985 174.336 0.649 RESID 244 (Q): CA 54.799 54.799 54.561 0.238 RESID 244 (Q): CB 32.411 32.411 30.904 1.507 RESID 244 (Q): H 9.210 9.210 9.033 0.177 RESID 245 (I): N 125.882 125.882 127.148 -1.266 RESID 245 (I): HA 5.099 5.099 4.499 0.600 RESID 245 (I): C 171.419 171.419 173.242 -1.823 RESID 245 (I): CA 59.125 59.125 58.686 0.439 RESID 245 (I): CB 42.751 42.751 42.187 0.564 RESID 245 (I): H 9.487 9.487 8.971 0.516 RESID 246 (Q): N 128.336 128.336 128.901 -0.565 RESID 246 (Q): HA 5.480 5.480 4.976 0.504 RESID 246 (Q): C 175.561 175.561 174.934 0.627 RESID 246 (Q): CA 54.438 54.438 54.874 -0.436 RESID 246 (Q): CB 31.554 31.554 30.721 0.834 RESID 246 (Q): H 8.379 8.379 8.343 0.036 RESID 247 (C): N 116.801 116.801 123.830 -7.029 RESID 247 (C): HA 5.114 5.114 5.457 -0.343 RESID 247 (C): C 172.075 172.075 172.737 -0.662 RESID 247 (C): CA 56.345 56.345 55.677 0.668 RESID 247 (C): CB 32.050 32.050 30.889 1.161 RESID 247 (C): H 9.249 9.249 9.098 0.151 RESID 248 (V): N 120.600 120.600 124.428 -3.828 RESID 248 (V): HA 5.026 5.026 5.188 -0.162 RESID 248 (V): C 176.256 176.256 175.156 1.100 RESID 248 (V): CA 61.248 61.248 60.483 0.765 RESID 248 (V): CB 34.444 34.444 34.465 -0.021 RESID 248 (V): H 8.394 8.394 9.095 -0.701 RESID 249 (V): N 119.250 119.250 122.143 -2.893 RESID 249 (V): HA 5.631 5.631 5.050 0.581 RESID 249 (V): C 175.657 175.657 174.651 1.006 RESID 249 (V): CA 57.398 57.398 58.504 -1.106 RESID 249 (V): CB 35.514 35.514 33.948 1.566 RESID 249 (V): H 8.944 8.944 9.041 -0.097 RESID 250 (E): HA 4.708 4.708 4.562 0.146 RESID 250 (E): C 176.890 176.890 176.713 0.177 RESID 250 (E): CA 55.195 55.195 55.005 0.190 RESID 250 (E): CB 29.683 29.683 30.233 -0.550 RESID 251 (D): N 127.976 127.976 128.755 -0.779 RESID 251 (D): HA 4.309 4.309 4.536 -0.227 RESID 251 (D): C 176.900 176.900 176.877 0.023 RESID 251 (D): CA 57.111 57.111 57.566 -0.456 RESID 251 (D): CB 40.816 40.816 40.730 0.087 RESID 251 (D): H 8.357 8.357 8.824 -0.467 RESID 252 (D): N 115.190 115.190 117.671 -2.481 RESID 252 (D): HA 4.405 4.405 4.528 -0.123 RESID 252 (D): C 176.293 176.293 177.073 -0.780 RESID 252 (D): CA 55.525 55.525 56.251 -0.726 RESID 252 (D): CB 40.375 40.375 41.119 -0.744 RESID 252 (D): H 9.054 9.054 8.339 0.715 RESID 253 (K): N 117.202 117.202 117.128 0.074 RESID 253 (K): HA 4.423 4.423 4.474 -0.051 RESID 253 (K): C 176.510 176.510 176.623 -0.113 RESID 253 (K): CA 58.155 58.155 56.912 1.243 RESID 253 (K): CB 36.643 36.643 35.566 1.077 RESID 253 (K): H 7.920 7.920 7.854 0.066 RESID 254 (V): N 119.558 119.558 120.382 -0.824 RESID 254 (V): HA 4.205 4.205 4.221 -0.016 RESID 254 (V): C 173.398 173.398 174.532 -1.134 RESID 254 (V): CA 62.024 62.024 60.933 1.091 RESID 254 (V): CB 35.209 35.209 34.194 1.016 RESID 254 (V): H 7.850 7.850 8.274 -0.424 RESID 255 (G): N 111.966 111.966 112.175 -0.209 RESID 255 (G): C 174.736 174.736 175.384 -0.648 RESID 255 (G): CA 43.332 43.332 43.669 -0.337 RESID 255 (G): H 7.421 7.421 8.494 -1.073 RESID 256 (T): N 111.192 111.192 112.666 -1.474 RESID 256 (T): HA 3.714 3.714 4.056 -0.342 RESID 256 (T): C 174.767 174.767 175.535 -0.768 RESID 256 (T): CA 65.953 65.953 65.065 0.888 RESID 256 (T): CB 67.216 67.216 68.603 -1.387 RESID 256 (T): H 8.683 8.683 8.574 0.109 RESID 257 (D): N 121.124 121.124 122.319 -1.195 RESID 257 (D): HA 4.351 4.351 4.403 -0.052 RESID 257 (D): C 178.425 178.425 178.535 -0.110 RESID 257 (D): CA 57.268 57.268 57.688 -0.420 RESID 257 (D): CB 39.437 39.437 40.270 -0.833 RESID 257 (D): H 8.517 8.517 8.661 -0.144 RESID 258 (L): N 123.141 123.141 118.754 4.387 RESID 258 (L): HA 4.270 4.270 4.118 0.152 RESID 258 (L): C 178.425 178.425 178.824 -0.399 RESID 258 (L): CA 57.470 57.470 58.057 -0.587 RESID 258 (L): CB 41.854 41.854 40.738 1.116 RESID 258 (L): H 7.607 7.607 7.448 0.159 RESID 259 (L): N 117.391 117.391 117.028 0.363 RESID 259 (L): HA 3.896 3.896 4.099 -0.203 RESID 259 (L): C 178.456 178.456 178.914 -0.458 RESID 259 (L): CA 58.170 58.170 57.814 0.356 RESID 259 (L): CB 42.297 42.297 40.930 1.367 RESID 259 (L): H 7.468 7.468 7.419 0.049 RESID 260 (E): N 116.897 116.897 120.393 -3.496 RESID 260 (E): HA 3.723 3.723 3.900 -0.177 RESID 260 (E): C 179.172 179.172 179.154 0.018 RESID 260 (E): CA 61.116 61.116 59.868 1.248 RESID 260 (E): CB 29.643 29.643 29.209 0.434 RESID 260 (E): H 8.263 8.263 8.736 -0.473 RESID 261 (E): N 120.890 120.890 120.327 0.563 RESID 261 (E): HA 3.897 3.897 3.989 -0.092 RESID 261 (E): C 178.773 178.773 178.896 -0.123 RESID 261 (E): CA 59.584 59.584 59.171 0.413 RESID 261 (E): CB 29.851 29.851 29.656 0.195 RESID 261 (E): H 8.040 8.040 8.109 -0.069 RESID 262 (E): N 116.104 116.104 118.710 -2.606 RESID 262 (E): HA 4.046 4.046 3.791 0.255 RESID 262 (E): C 178.814 178.814 178.886 -0.072 RESID 262 (E): CA 58.733 58.733 58.651 0.082 RESID 262 (E): CB 29.689 29.689 29.350 0.339 RESID 262 (E): H 8.415 8.415 7.704 0.711 RESID 263 (I): N 118.064 118.064 118.495 -0.431 RESID 263 (I): HA 4.014 4.014 3.713 0.301 RESID 263 (I): C 177.631 177.631 177.647 -0.016 RESID 263 (I): CA 65.569 65.569 64.578 0.991 RESID 263 (I): CB 39.009 39.009 37.816 1.193 RESID 263 (I): H 8.261 8.261 8.202 0.059 RESID 264 (T): N 108.088 108.088 111.654 -3.566 RESID 264 (T): HA 3.740 3.740 4.259 -0.519 RESID 264 (T): C 176.044 176.044 175.977 0.067 RESID 264 (T): CA 65.209 65.209 64.758 0.451 RESID 264 (T): CB 69.049 69.049 68.830 0.219 RESID 264 (T): H 8.099 8.099 8.244 -0.145 RESID 265 (K): N 119.548 119.548 120.771 -1.223 RESID 265 (K): HA 4.169 4.169 4.286 -0.117 RESID 265 (K): C 178.830 178.830 177.403 1.427 RESID 265 (K): CA 58.679 58.679 57.190 1.489 RESID 265 (K): CB 32.065 32.065 32.066 -0.001 RESID 265 (K): H 7.062 7.062 7.246 -0.184 RESID 266 (F): N 121.515 121.515 117.862 3.653 RESID 266 (F): HA 5.099 5.099 5.000 0.099 RESID 266 (F): C 177.631 177.631 177.661 -0.030 RESID 266 (F): CA 57.655 57.655 56.184 1.471 RESID 266 (F): CB 35.356 35.356 38.733 -3.377 RESID 266 (F): H 7.418 7.418 7.136 0.282 RESID 267 (E): N 122.420 122.420 120.094 2.326 RESID 267 (E): HA 4.509 4.509 4.290 0.219 RESID 267 (E): C 177.662 177.662 178.207 -0.545 RESID 267 (E): CA 58.743 58.743 59.226 -0.483 RESID 267 (E): CB 30.502 30.502 28.885 1.617 RESID 267 (E): H 8.042 8.042 7.922 0.120 RESID 268 (E): N 119.800 119.800 117.153 2.647 RESID 268 (E): HA 4.005 4.005 4.293 -0.288 RESID 268 (E): C 176.713 176.713 177.411 -0.698 RESID 268 (E): CA 58.770 58.770 57.703 1.067 RESID 268 (E): CB 28.755 28.755 28.957 -0.202 RESID 268 (E): H 9.408 9.408 8.401 1.007 RESID 269 (H): N 113.028 113.028 115.795 -2.767 RESID 269 (H): HA 5.117 5.117 4.958 0.159 RESID 269 (H): C 173.958 173.958 174.868 -0.910 RESID 269 (H): CA 57.551 57.551 58.135 -0.584 RESID 269 (H): CB 35.223 35.223 32.532 2.691 RESID 269 (H): H 7.479 7.479 8.417 -0.938 RESID 270 (V): N 116.766 116.766 120.449 -3.683 RESID 270 (V): HA 3.596 3.596 4.460 -0.864 RESID 270 (V): C 173.273 173.273 176.239 -2.966 RESID 270 (V): CA 62.967 62.967 61.574 1.393 RESID 270 (V): CB 33.871 33.871 31.474 2.397 RESID 270 (V): H 8.107 8.107 8.151 -0.044 RESID 271 (Q): N 126.360 126.360 129.459 -3.099 RESID 271 (Q): HA 2.784 2.784 2.132 0.652 RESID 271 (Q): C 175.779 175.779 174.990 0.789 RESID 271 (Q): CA 56.392 56.392 57.049 -0.657 RESID 271 (Q): CB 28.853 28.853 28.935 -0.082 RESID 271 (Q): H 8.516 8.516 8.726 -0.210 RESID 272 (S): N 109.030 109.030 108.695 0.335 RESID 272 (S): HA 4.405 4.405 4.532 -0.127 RESID 272 (S): C 171.294 171.294 172.272 -0.978 RESID 272 (S): CA 57.837 57.837 57.645 0.192 RESID 272 (S): CB 65.344 65.344 65.895 -0.551 RESID 272 (S): H 7.348 7.348 7.306 0.042 RESID 273 (V): N 119.322 119.322 123.037 -3.715 RESID 273 (V): HA 5.023 5.023 4.695 0.328 RESID 273 (V): C 172.977 172.977 175.602 -2.625 RESID 273 (V): CA 60.101 60.101 61.578 -1.477 RESID 273 (V): CB 35.269 35.269 32.801 2.468 RESID 273 (V): H 8.598 8.598 8.475 0.123 RESID 274 (D): N 124.380 124.380 128.819 -4.439 RESID 274 (D): HA 5.090 5.090 4.935 0.155 RESID 274 (D): C 174.814 174.814 174.935 -0.121 RESID 274 (D): CA 52.566 52.566 52.513 0.053 RESID 274 (D): CB 45.145 45.145 44.451 0.694 RESID 274 (D): H 8.906 8.906 8.653 0.253 RESID 275 (I): N 122.948 122.948 121.935 1.013 RESID 275 (I): HA 4.218 4.218 4.294 -0.076 RESID 275 (I): C 175.328 175.328 176.168 -0.840 RESID 275 (I): CA 60.650 60.650 59.313 1.337 RESID 275 (I): CB 36.145 36.145 36.900 -0.755 RESID 275 (I): H 8.912 8.912 8.548 0.364 RESID 276 (A): N 133.690 133.690 133.135 0.555 RESID 276 (A): HA 4.323 4.323 4.278 0.045 RESID 276 (A): C 177.974 177.974 176.956 1.018 RESID 276 (A): CA 53.568 53.568 53.023 0.545 RESID 276 (A): CB 19.325 19.325 19.887 -0.562 RESID 276 (A): H 9.008 9.008 9.015 -0.007 RESID 277 (A): N 118.383 118.383 118.155 0.228 RESID 277 (A): HA 4.505 4.505 4.634 -0.129 RESID 277 (A): C 174.892 174.892 174.482 0.410 RESID 277 (A): CA 52.726 52.726 51.796 0.930 RESID 277 (A): CB 21.783 21.783 21.230 0.553 RESID 277 (A): H 7.991 7.991 7.556 0.435 RESID 278 (F): N 122.104 122.104 121.279 0.825 RESID 278 (F): HA 5.132 5.132 5.191 -0.059 RESID 278 (F): C 173.966 173.966 173.623 0.343 RESID 278 (F): CA 57.350 57.350 57.599 -0.249 RESID 278 (F): CB 41.331 41.331 41.697 -0.366 RESID 278 (F): H 8.426 8.426 8.548 -0.122 RESID 279 (N): N 123.277 123.277 126.821 -3.544 RESID 279 (N): HA 5.017 5.017 5.033 -0.016 RESID 279 (N): C 173.335 173.335 173.867 -0.532 RESID 279 (N): CA 52.589 52.589 52.405 0.184 RESID 279 (N): CB 42.676 42.676 41.727 0.949 RESID 279 (N): H 8.729 8.729 8.878 -0.149 RESID 280 (K): N 123.692 123.692 123.958 -0.266 RESID 280 (K): HA 4.551 4.551 4.481 0.070 RESID 280 (K): C 176.417 176.417 176.084 0.333 RESID 280 (K): CA 56.797 56.797 56.291 0.506 RESID 280 (K): CB 32.487 32.487 33.181 -0.694 RESID 280 (K): H 8.636 8.636 8.520 0.116 N HA C CA CB H RESID 151 (G): 1.849 ----- 0.868 0.534 ----- 0.490 RESID 152 (S): -3.155 -0.212 0.237 0.273 -0.849 -0.210 RESID 153 (E): -1.462 -0.494 1.283 1.396 -0.786 0.318 RESID 154 (D): 0.355 -0.054 0.695 1.290 -1.057 -0.317 RESID 155 (D): 0.718 -0.023 1.081 0.112 0.708 -0.247 RESID 156 (D): -6.530 -0.296 1.327 1.087 0.581 0.058 RESID 157 (I): -3.418 -0.183 1.022 2.083 -0.257 0.082 RESID 158 (D): -2.868 0.053 1.191 -0.017 -0.745 -0.039 RESID 159 (L): 0.570 -0.116 0.346 0.791 -0.599 0.029 RESID 160 (F): 3.471 0.352 0.538 -0.484 1.244 0.728 RESID 161 (G): 3.011 ----- 0.690 0.073 ----- -0.342 RESID 162 (S): -1.706 0.003 0.041 0.992 1.670 0.137 RESID 163 (D): -2.209 -0.127 1.161 0.384 -0.943 0.385 RESID 164 (N): -3.254 0.132 0.698 -0.249 -0.174 -0.373 RESID 165 (E): 0.372 -0.138 0.536 1.242 0.837 0.097 RESID 166 (E): -3.031 0.047 -0.170 -0.753 0.187 -0.141 RESID 167 (E): 1.467 -0.158 1.262 1.660 1.169 0.274 RESID 168 (D): -4.533 -0.021 -1.341 -0.043 -1.227 0.259 RESID 169 (K): -2.778 0.237 -0.047 -0.855 1.002 -0.336 RESID 170 (E): 0.979 0.013 -0.520 -0.453 0.629 -0.481 RESID 171 (A): 1.334 0.143 0.726 -0.562 0.413 0.305 RESID 172 (A): 0.832 0.086 0.015 -0.295 0.142 0.255 RESID 173 (Q): 0.507 -0.376 -0.163 0.174 -0.329 0.148 RESID 174 (L): -0.360 0.069 0.231 -0.441 -0.006 -0.213 RESID 175 (R): 1.820 -0.021 -0.246 0.054 0.701 -0.498 RESID 176 (E): -1.867 0.038 -0.153 -0.711 0.624 0.477 RESID 177 (E): 1.682 0.190 -0.314 -0.621 0.435 0.028 RESID 178 (R): 0.385 -0.001 -0.342 -0.407 -0.621 0.009 RESID 179 (L): 0.855 0.099 0.017 -0.193 0.244 0.198 RESID 180 (R): 1.115 0.205 -0.657 -1.876 0.155 -0.249 RESID 181 (Q): 0.749 0.105 -0.876 -1.036 1.069 -0.248 RESID 182 (Y): -0.886 0.226 0.070 -1.577 0.054 -0.334 RESID 183 (A): 2.243 0.149 -0.045 -0.627 0.534 0.289 RESID 184 (E): 0.875 -0.027 -1.021 -0.121 -0.323 0.354 RESID 185 (K): 4.931 -0.141 1.356 3.065 -0.111 -0.090 RESID 186 (K): 5.810 0.725 1.211 1.331 3.826 0.518 RESID 187 (A): 1.486 0.200 0.822 -0.405 1.057 0.249 RESID 188 (K): -3.180 -0.299 0.668 1.156 -0.205 0.260 RESID 189 (K): 3.691 0.380 0.158 -1.733 0.687 -0.327 RESID 190 (P): ----- -0.126 0.626 0.160 1.110 ----- RESID 191 (A): -2.326 -0.189 -0.244 1.228 -0.882 0.401 RESID 192 (L): 0.461 0.087 0.519 0.246 1.928 -0.110 RESID 193 (V): -0.615 0.058 -0.625 0.170 0.419 0.357 RESID 194 (A): -0.580 0.169 1.140 -0.276 -0.030 -0.256 RESID 195 (K): -0.364 0.246 0.805 0.668 1.574 0.363 RESID 196 (S): -4.667 0.550 -1.037 0.284 1.158 0.016 RESID 197 (S): -4.039 0.111 1.216 -0.620 0.617 0.301 RESID 198 (I): -0.202 0.085 -1.259 0.722 1.146 -0.262 RESID 199 (L): 0.427 -0.035 -0.603 -0.528 3.247 -0.065 RESID 200 (L): 1.610 0.312 -0.869 -0.307 1.007 0.361 RESID 201 (D): -2.034 0.669 0.775 -0.600 2.175 0.085 RESID 202 (V): -1.165 0.432 0.429 -0.487 0.504 0.863 RESID 203 (K): -0.901 0.059 0.122 0.807 -1.937 0.844 RESID 204 (P): ----- 0.478 0.405 -1.016 1.196 ----- RESID 205 (W): -4.927 -0.391 -0.202 1.188 0.436 -1.494 RESID 206 (D): -1.762 -0.279 -0.084 1.215 -1.357 0.349 RESID 207 (D): -3.954 -0.169 -0.650 -0.542 -0.645 0.150 RESID 208 (E): 1.703 0.226 0.652 -1.846 0.429 0.648 RESID 209 (T): 2.757 -0.267 0.487 1.627 0.758 0.134 RESID 210 (D): 1.167 -0.121 -0.927 0.044 -1.665 0.598 RESID 211 (M): 0.760 0.347 3.145 -3.308 -3.495 0.129 RESID 212 (A): 4.660 0.166 1.761 0.530 -1.043 0.290 RESID 213 (Q): 3.011 -0.060 0.030 -0.190 0.155 -1.117 RESID 214 (L): -0.775 -0.564 -1.038 2.009 1.036 0.571 RESID 215 (E): -0.672 -0.649 -2.048 0.791 -1.403 0.253 RESID 216 (A): -1.639 -0.127 1.342 -0.216 -0.443 -0.395 RESID 217 (C): -0.404 -0.445 0.036 1.498 -1.148 -0.007 RESID 218 (V): 1.525 -0.829 -2.546 1.589 0.234 0.065 RESID 219 (R): -6.286 -1.290 -0.690 0.451 -0.340 -0.264 RESID 220 (S): 0.134 -0.139 0.817 0.276 -0.505 -0.200 RESID 221 (I): 1.938 -0.154 0.504 1.736 0.432 0.347 RESID 222 (Q): 2.420 0.142 0.262 -0.659 0.192 -0.060 RESID 223 (L): -1.763 -0.158 -0.155 -0.084 0.426 -0.170 RESID 224 (D): -0.400 -0.193 -0.603 -0.107 -0.676 -0.054 RESID 225 (G): 0.403 ----- -1.169 0.588 ----- -0.262 RESID 226 (L): -1.455 0.052 0.211 0.037 4.098 0.093 RESID 227 (V): 0.830 0.307 1.436 0.465 0.516 -0.420 RESID 228 (W): 3.094 -0.385 1.242 1.872 -1.244 0.363 RESID 229 (G): 7.971 ----- 0.641 -0.316 ----- 0.602 RESID 230 (A): 5.882 -0.030 -0.476 0.112 0.618 0.214 RESID 231 (S): -2.247 -0.002 -0.033 -0.130 0.883 0.503 RESID 232 (K): 0.027 -0.100 -0.411 -0.126 0.657 0.035 RESID 233 (L): 0.515 -0.217 1.641 -0.307 0.080 -0.141 RESID 234 (V): 0.196 -0.029 -0.294 0.578 1.168 -0.131 RESID 235 (P): ----- 0.236 0.682 0.148 1.011 ----- RESID 236 (V): -3.134 -0.124 -0.574 -0.376 -0.501 0.376 RESID 237 (G): 2.445 ----- 1.477 1.087 ----- 0.211 RESID 238 (Y): ----- -0.122 -0.915 0.819 -1.556 ----- RESID 239 (G): -6.643 ----- -0.139 0.574 ----- -0.151 RESID 240 (I): -4.319 0.094 0.482 -0.824 1.754 0.024 RESID 241 (R): -0.226 -0.029 -0.607 -0.145 -1.515 0.544 RESID 242 (K): -5.325 0.263 -0.693 -1.592 -0.319 -0.165 RESID 243 (L): -2.339 -0.182 -0.597 0.698 1.288 -0.275 RESID 244 (Q): 1.170 0.548 0.649 0.238 1.507 0.177 RESID 245 (I): -1.266 0.600 -1.823 0.439 0.564 0.516 RESID 246 (Q): -0.565 0.504 0.627 -0.436 0.834 0.036 RESID 247 (C): -7.029 -0.343 -0.662 0.668 1.161 0.151 RESID 248 (V): -3.828 -0.162 1.100 0.765 -0.021 -0.701 RESID 249 (V): -2.893 0.581 1.006 -1.106 1.566 -0.097 RESID 250 (E): ----- 0.146 0.177 0.190 -0.550 ----- RESID 251 (D): -0.779 -0.227 0.023 -0.456 0.087 -0.467 RESID 252 (D): -2.481 -0.123 -0.780 -0.726 -0.744 0.715 RESID 253 (K): 0.074 -0.051 -0.113 1.243 1.077 0.066 RESID 254 (V): -0.824 -0.016 -1.134 1.091 1.016 -0.424 RESID 255 (G): -0.209 ----- -0.648 -0.337 ----- -1.073 RESID 256 (T): -1.474 -0.342 -0.768 0.888 -1.387 0.109 RESID 257 (D): -1.195 -0.052 -0.110 -0.420 -0.833 -0.144 RESID 258 (L): 4.387 0.152 -0.399 -0.587 1.116 0.159 RESID 259 (L): 0.363 -0.203 -0.458 0.356 1.367 0.049 RESID 260 (E): -3.496 -0.177 0.018 1.248 0.434 -0.473 RESID 261 (E): 0.563 -0.092 -0.123 0.413 0.195 -0.069 RESID 262 (E): -2.606 0.255 -0.072 0.082 0.339 0.711 RESID 263 (I): -0.431 0.301 -0.016 0.991 1.193 0.059 RESID 264 (T): -3.566 -0.519 0.067 0.451 0.219 -0.145 RESID 265 (K): -1.223 -0.117 1.427 1.489 -0.001 -0.184 RESID 266 (F): 3.653 0.099 -0.030 1.471 -3.377 0.282 RESID 267 (E): 2.326 0.219 -0.545 -0.483 1.617 0.120 RESID 268 (E): 2.647 -0.288 -0.698 1.067 -0.202 1.007 RESID 269 (H): -2.767 0.159 -0.910 -0.584 2.691 -0.938 RESID 270 (V): -3.683 -0.864 -2.966 1.393 2.397 -0.044 RESID 271 (Q): -3.099 0.652 0.789 -0.657 -0.082 -0.210 RESID 272 (S): 0.335 -0.127 -0.978 0.192 -0.551 0.042 RESID 273 (V): -3.715 0.328 -2.625 -1.477 2.468 0.123 RESID 274 (D): -4.439 0.155 -0.121 0.053 0.694 0.253 RESID 275 (I): 1.013 -0.076 -0.840 1.337 -0.755 0.364 RESID 276 (A): 0.555 0.045 1.018 0.545 -0.562 -0.007 RESID 277 (A): 0.228 -0.129 0.410 0.930 0.553 0.435 RESID 278 (F): 0.825 -0.059 0.343 -0.249 -0.366 -0.122 RESID 279 (N): -3.544 -0.016 -0.532 0.184 0.949 -0.149 RESID 280 (K): -0.266 0.070 0.333 0.506 -0.694 0.116 DATA CS_STAT_INFO N RMS: 2.738 ppm Count: 125 Average Difference: 0.469 +/- 2.708 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 138 Average Difference: 0.002 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.916 ppm Count: 131 Average Difference: -0.053 +/- 0.918 ppm DATA CS_STAT_INFO CA RMS: 0.952 ppm Count: 131 Average Difference: -0.197 +/- 0.935 ppm DATA CS_STAT_INFO CB RMS: 1.205 ppm Count: 124 Average Difference: -0.277 +/- 1.177 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 125 Average Difference: -0.047 +/- 0.391 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.487 4.487 4.712 -0.225 RESID 150 (P): C 177.579 177.579 177.870 -0.291 RESID 150 (P): CA 63.584 63.584 64.952 -1.368 RESID 150 (P): CB 32.169 32.169 31.619 0.549 RESID 151 (G): N 111.196 111.196 106.967 4.229 RESID 151 (G): C 174.909 174.909 173.633 1.276 RESID 151 (G): CA 45.352 45.352 44.154 1.198 RESID 151 (G): H 8.773 8.773 7.864 0.909 RESID 152 (S): N 115.921 115.921 116.826 -0.905 RESID 152 (S): HA 4.517 4.517 4.625 -0.108 RESID 152 (S): C 174.334 174.334 174.508 -0.174 RESID 152 (S): CA 58.311 58.311 58.165 0.146 RESID 152 (S): CB 64.010 64.010 63.112 0.898 RESID 152 (S): H 8.244 8.244 8.473 -0.229 RESID 153 (E): N 122.697 122.697 124.584 -1.887 RESID 153 (E): HA 4.322 4.322 4.254 0.068 RESID 153 (E): C 176.551 176.551 175.381 1.170 RESID 153 (E): CA 57.108 57.108 56.941 0.167 RESID 153 (E): CB 29.866 29.866 30.173 -0.307 RESID 153 (E): H 8.722 8.722 8.921 -0.199 RESID 154 (D): N 120.310 120.310 117.896 2.414 RESID 154 (D): HA 4.592 4.592 4.699 -0.107 RESID 154 (D): C 176.081 176.081 174.554 1.527 RESID 154 (D): CA 54.642 54.642 52.957 1.685 RESID 154 (D): CB 41.253 41.253 42.999 -1.746 RESID 154 (D): H 8.261 8.261 7.794 0.467 RESID 155 (D): N 120.450 120.450 119.710 0.740 RESID 155 (D): HA 4.593 4.593 4.697 -0.104 RESID 155 (D): C 176.088 176.088 175.405 0.683 RESID 155 (D): CA 54.520 54.520 53.836 0.684 RESID 155 (D): CB 41.095 41.095 43.599 -2.504 RESID 155 (D): H 8.160 8.160 8.407 -0.247 RESID 156 (D): N 120.662 120.662 125.277 -4.615 RESID 156 (D): HA 4.596 4.596 4.757 -0.161 RESID 156 (D): C 176.305 176.305 175.640 0.665 RESID 156 (D): CA 54.566 54.566 53.849 0.717 RESID 156 (D): CB 41.200 41.200 40.408 0.792 RESID 156 (D): H 8.282 8.282 8.569 -0.287 RESID 157 (I): N 120.543 120.543 125.645 -5.102 RESID 157 (I): HA 4.097 4.097 4.046 0.051 RESID 157 (I): C 175.969 175.969 175.570 0.399 RESID 157 (I): CA 61.583 61.583 60.315 1.268 RESID 157 (I): CB 39.023 39.023 36.255 2.768 RESID 157 (I): H 7.922 7.922 8.068 -0.146 RESID 158 (D): N 123.990 123.990 128.377 -4.387 RESID 158 (D): HA 4.595 4.595 4.780 -0.185 RESID 158 (D): C 176.416 176.416 175.885 0.531 RESID 158 (D): CA 54.353 54.353 53.525 0.828 RESID 158 (D): CB 41.060 41.060 42.009 -0.949 RESID 158 (D): H 8.370 8.370 8.227 0.143 RESID 159 (L): N 123.071 123.071 123.880 -0.809 RESID 159 (L): HA 4.192 4.192 3.806 0.386 RESID 159 (L): C 177.491 177.491 176.911 0.580 RESID 159 (L): CA 55.597 55.597 55.885 -0.288 RESID 159 (L): CB 41.930 41.930 40.865 1.065 RESID 159 (L): H 8.100 8.100 8.059 0.041 RESID 160 (F): N 119.602 119.602 116.052 3.550 RESID 160 (F): HA 4.624 4.624 4.144 0.480 RESID 160 (F): C 176.573 176.573 176.139 0.434 RESID 160 (F): CA 58.000 58.000 59.850 -1.850 RESID 160 (F): CB 39.456 39.456 38.005 1.451 RESID 160 (F): H 8.203 8.203 8.381 -0.178 RESID 161 (G): N 110.253 110.253 105.160 5.093 RESID 161 (G): C 174.200 174.200 172.954 1.246 RESID 161 (G): CA 45.527 45.527 45.100 0.427 RESID 161 (G): H 8.252 8.252 7.907 0.345 RESID 162 (S): N 115.670 115.670 118.369 -2.699 RESID 162 (S): HA 4.517 4.517 4.543 -0.026 RESID 162 (S): C 174.334 174.334 175.241 -0.907 RESID 162 (S): CA 58.337 58.337 58.380 -0.043 RESID 162 (S): CB 64.000 64.000 63.367 0.633 RESID 162 (S): H 8.264 8.264 8.249 0.015 RESID 163 (D): N 122.200 122.200 126.562 -4.362 RESID 163 (D): HA 4.647 4.647 4.640 0.007 RESID 163 (D): C 176.013 176.013 175.805 0.208 RESID 163 (D): CA 54.519 54.519 52.955 1.564 RESID 163 (D): CB 41.059 41.059 40.343 0.716 RESID 163 (D): H 8.506 8.506 8.004 0.502 RESID 164 (N): N 118.818 118.818 118.983 -0.165 RESID 164 (N): HA 4.716 4.716 4.597 0.119 RESID 164 (N): C 175.342 175.342 176.146 -0.804 RESID 164 (N): CA 53.462 53.462 53.456 0.006 RESID 164 (N): CB 39.187 39.187 38.728 0.459 RESID 164 (N): H 8.341 8.341 7.848 0.493 RESID 165 (E): N 121.575 121.575 125.299 -3.724 RESID 165 (E): HA 4.270 4.270 4.316 -0.046 RESID 165 (E): C 176.842 176.842 176.246 0.596 RESID 165 (E): CA 57.136 57.136 56.386 0.750 RESID 165 (E): CB 30.211 30.211 29.584 0.627 RESID 165 (E): H 8.458 8.458 8.714 -0.256 RESID 166 (E): N 121.335 121.335 120.683 0.652 RESID 166 (E): HA 4.256 4.256 4.333 -0.077 RESID 166 (E): C 176.842 176.842 175.614 1.228 RESID 166 (E): CA 57.100 57.100 56.710 0.390 RESID 166 (E): CB 30.236 30.236 28.072 2.164 RESID 166 (E): H 8.410 8.410 7.866 0.544 RESID 167 (E): N 122.117 122.117 122.219 -0.102 RESID 167 (E): HA 4.227 4.227 4.567 -0.340 RESID 167 (E): C 176.573 176.573 175.466 1.107 RESID 167 (E): CA 57.020 57.020 56.621 0.399 RESID 167 (E): CB 30.528 30.528 31.224 -0.695 RESID 167 (E): H 8.354 8.354 8.270 0.084 RESID 168 (D): N 122.036 122.036 119.334 2.702 RESID 168 (D): HA 4.628 4.628 4.670 -0.042 RESID 168 (D): C 176.800 176.800 175.766 1.034 RESID 168 (D): CA 54.520 54.520 55.024 -0.504 RESID 168 (D): CB 41.418 41.418 41.672 -0.255 RESID 168 (D): H 8.383 8.383 8.106 0.277 RESID 169 (K): N 123.209 123.209 121.175 2.034 RESID 169 (K): HA 4.146 4.146 4.036 0.110 RESID 169 (K): C 178.320 178.320 177.893 0.427 RESID 169 (K): CA 58.378 58.378 59.940 -1.562 RESID 169 (K): CB 32.556 32.556 32.740 -0.184 RESID 169 (K): H 8.409 8.409 8.950 -0.541 RESID 170 (E): N 120.540 120.540 118.904 1.636 RESID 170 (E): HA 4.152 4.152 4.060 0.092 RESID 170 (E): C 178.163 178.163 178.562 -0.399 RESID 170 (E): CA 58.318 58.318 59.166 -0.848 RESID 170 (E): CB 29.525 29.525 29.108 0.416 RESID 170 (E): H 8.351 8.351 7.904 0.447 RESID 171 (A): N 123.622 123.622 121.868 1.754 RESID 171 (A): HA 4.165 4.165 4.005 0.160 RESID 171 (A): C 180.021 180.021 179.265 0.756 RESID 171 (A): CA 54.356 54.356 54.852 -0.496 RESID 171 (A): CB 18.497 18.497 18.176 0.321 RESID 171 (A): H 8.124 8.124 8.208 -0.084 RESID 172 (A): N 121.918 121.918 121.063 0.855 RESID 172 (A): HA 4.105 4.105 3.932 0.173 RESID 172 (A): C 179.820 179.820 179.723 0.097 RESID 172 (A): CA 54.824 54.824 55.235 -0.411 RESID 172 (A): CB 18.568 18.568 18.636 -0.067 RESID 172 (A): H 8.252 8.252 8.200 0.052 RESID 173 (Q): N 118.383 118.383 117.821 0.562 RESID 173 (Q): HA 4.152 4.152 4.119 0.033 RESID 173 (Q): C 178.230 178.230 178.292 -0.062 RESID 173 (Q): CA 58.251 58.251 58.317 -0.066 RESID 173 (Q): CB 28.396 28.396 27.978 0.418 RESID 173 (Q): H 8.105 8.105 7.862 0.243 RESID 174 (L): N 121.050 121.050 120.686 0.364 RESID 174 (L): HA 4.204 4.204 4.075 0.129 RESID 174 (L): C 179.014 179.014 179.235 -0.221 RESID 174 (L): CA 57.313 57.313 57.492 -0.179 RESID 174 (L): CB 41.732 41.732 41.294 0.438 RESID 174 (L): H 7.919 7.919 7.923 -0.004 RESID 175 (R): N 120.404 120.404 119.015 1.389 RESID 175 (R): HA 4.051 4.051 3.988 0.063 RESID 175 (R): C 178.163 178.163 178.841 -0.678 RESID 175 (R): CA 59.182 59.182 58.347 0.834 RESID 175 (R): CB 30.196 30.196 29.056 1.140 RESID 175 (R): H 8.017 8.017 8.065 -0.048 RESID 176 (E): N 119.151 119.151 119.817 -0.666 RESID 176 (E): HA 4.065 4.065 4.095 -0.030 RESID 176 (E): C 178.828 178.828 178.706 0.122 RESID 176 (E): CA 58.803 58.803 59.192 -0.389 RESID 176 (E): CB 29.940 29.940 29.308 0.632 RESID 176 (E): H 8.144 8.144 7.835 0.309 RESID 177 (E): N 120.445 120.445 119.230 1.215 RESID 177 (E): HA 4.139 4.139 3.989 0.150 RESID 177 (E): C 178.566 178.566 179.285 -0.719 RESID 177 (E): CA 58.903 58.903 59.522 -0.619 RESID 177 (E): CB 29.559 29.559 29.626 -0.067 RESID 177 (E): H 8.156 8.156 8.242 -0.086 RESID 178 (R): N 120.130 120.130 117.999 2.131 RESID 178 (R): HA 4.126 4.126 4.152 -0.026 RESID 178 (R): C 178.656 178.656 179.003 -0.347 RESID 178 (R): CA 58.903 58.903 59.186 -0.283 RESID 178 (R): CB 29.559 29.559 30.335 -0.776 RESID 178 (R): H 8.158 8.158 8.020 0.138 RESID 179 (L): N 120.150 120.150 120.760 -0.610 RESID 179 (L): HA 4.193 4.193 4.076 0.117 RESID 179 (L): C 179.350 179.350 179.218 0.132 RESID 179 (L): CA 57.361 57.361 57.899 -0.538 RESID 179 (L): CB 41.831 41.831 41.349 0.483 RESID 179 (L): H 8.077 8.077 7.731 0.346 RESID 180 (R): N 120.794 120.794 118.654 2.140 RESID 180 (R): HA 4.164 4.164 4.009 0.155 RESID 180 (R): C 178.202 178.202 179.181 -0.979 RESID 180 (R): CA 58.243 58.243 58.751 -0.508 RESID 180 (R): CB 30.176 30.176 29.320 0.856 RESID 180 (R): H 8.013 8.013 8.390 -0.377 RESID 181 (Q): N 119.140 119.140 119.462 -0.322 RESID 181 (Q): HA 4.149 4.149 4.065 0.084 RESID 181 (Q): C 177.603 177.603 178.406 -0.803 RESID 181 (Q): CA 57.776 57.776 59.003 -1.227 RESID 181 (Q): CB 29.926 29.926 28.835 1.091 RESID 181 (Q): H 8.143 8.143 8.175 -0.032 RESID 182 (Y): N 120.122 120.122 121.359 -1.237 RESID 182 (Y): HA 4.432 4.432 4.036 0.396 RESID 182 (Y): C 176.839 176.839 177.300 -0.461 RESID 182 (Y): CA 59.567 59.567 61.312 -1.745 RESID 182 (Y): CB 38.411 38.411 38.419 -0.008 RESID 182 (Y): H 8.099 8.099 8.507 -0.408 RESID 183 (A): N 123.102 123.102 121.190 1.912 RESID 183 (A): HA 4.145 4.145 4.013 0.132 RESID 183 (A): C 179.059 179.059 178.799 0.260 RESID 183 (A): CA 53.922 53.922 54.822 -0.900 RESID 183 (A): CB 18.804 18.804 18.291 0.513 RESID 183 (A): H 8.037 8.037 8.090 -0.053 RESID 184 (E): N 119.151 119.151 116.676 2.475 RESID 184 (E): HA 4.136 4.136 4.136 -0.000 RESID 184 (E): C 177.626 177.626 179.370 -1.744 RESID 184 (E): CA 57.818 57.818 58.506 -0.688 RESID 184 (E): CB 30.045 30.045 29.868 0.177 RESID 184 (E): H 8.142 8.142 7.747 0.395 RESID 185 (K): N 120.890 120.890 116.928 3.962 RESID 185 (K): HA 4.171 4.171 4.112 0.059 RESID 185 (K): C 177.470 177.470 177.542 -0.072 RESID 185 (K): CA 58.602 58.602 57.588 1.014 RESID 185 (K): CB 32.826 32.826 32.205 0.621 RESID 185 (K): H 8.017 8.017 8.199 -0.182 RESID 186 (K): N 120.890 120.890 116.420 4.470 RESID 186 (K): HA 4.191 4.191 4.229 -0.038 RESID 186 (K): C 176.653 176.653 176.122 0.531 RESID 186 (K): CA 57.625 57.625 56.376 1.249 RESID 186 (K): CB 32.767 32.767 33.146 -0.379 RESID 186 (K): H 8.018 8.018 7.269 0.749 RESID 187 (A): N 123.740 123.740 122.145 1.595 RESID 187 (A): HA 4.257 4.257 4.484 -0.227 RESID 187 (A): C 177.670 177.670 177.029 0.641 RESID 187 (A): CA 52.582 52.582 52.818 -0.236 RESID 187 (A): CB 19.211 19.211 20.627 -1.416 RESID 187 (A): H 7.979 7.979 7.440 0.539 RESID 188 (K): N 120.535 120.535 120.843 -0.308 RESID 188 (K): HA 4.283 4.283 4.426 -0.143 RESID 188 (K): C 176.390 176.390 175.558 0.832 RESID 188 (K): CA 56.275 56.275 55.748 0.527 RESID 188 (K): CB 33.110 33.110 33.514 -0.404 RESID 188 (K): H 8.086 8.086 8.026 0.060 RESID 189 (K): N 124.424 124.424 122.278 2.146 RESID 189 (K): HA 4.582 4.582 4.670 -0.088 RESID 189 (K): C 174.468 174.468 175.208 -0.740 RESID 189 (K): CA 54.310 54.310 53.664 0.646 RESID 189 (K): CB 32.637 32.637 32.693 -0.056 RESID 189 (K): H 8.273 8.273 8.565 -0.292 RESID 190 (P): HA 4.391 4.391 4.399 -0.008 RESID 190 (P): C 176.462 176.462 175.880 0.582 RESID 190 (P): CA 63.020 63.020 63.332 -0.312 RESID 190 (P): CB 32.070 32.070 31.946 0.124 RESID 191 (A): N 124.610 124.610 120.841 3.769 RESID 191 (A): HA 4.287 4.287 4.517 -0.230 RESID 191 (A): C 177.538 177.538 176.036 1.502 RESID 191 (A): CA 52.358 52.358 51.155 1.203 RESID 191 (A): CB 19.169 19.169 20.996 -1.827 RESID 191 (A): H 8.379 8.379 7.398 0.981 RESID 192 (L): N 122.190 122.190 121.929 0.261 RESID 192 (L): HA 4.370 4.370 4.237 0.133 RESID 192 (L): C 176.946 176.946 176.589 0.357 RESID 192 (L): CA 54.925 54.925 56.668 -1.743 RESID 192 (L): CB 42.356 42.356 42.153 0.203 RESID 192 (L): H 8.213 8.213 8.292 -0.079 RESID 193 (V): N 122.217 122.217 116.385 5.832 RESID 193 (V): HA 4.118 4.118 4.355 -0.237 RESID 193 (V): C 175.141 175.141 174.232 0.909 RESID 193 (V): CA 61.616 61.616 60.811 0.805 RESID 193 (V): CB 33.329 33.329 32.583 0.746 RESID 193 (V): H 8.098 8.098 7.546 0.552 RESID 194 (A): N 129.928 129.928 131.411 -1.483 RESID 194 (A): HA 4.387 4.387 4.585 -0.198 RESID 194 (A): C 177.149 177.149 176.071 1.078 RESID 194 (A): CA 52.611 52.611 51.673 0.938 RESID 194 (A): CB 19.156 19.156 20.019 -0.863 RESID 194 (A): H 8.462 8.462 9.521 -1.059 RESID 195 (K): N 123.735 123.735 121.665 2.070 RESID 195 (K): HA 5.477 5.477 5.192 0.285 RESID 195 (K): C 176.417 176.417 175.385 1.032 RESID 195 (K): CA 55.436 55.436 55.209 0.228 RESID 195 (K): CB 37.688 37.688 36.951 0.737 RESID 195 (K): H 8.657 8.657 8.303 0.354 RESID 196 (S): N 115.838 115.838 117.339 -1.501 RESID 196 (S): HA 5.108 5.108 4.654 0.454 RESID 196 (S): C 171.888 171.888 172.218 -0.330 RESID 196 (S): CA 58.247 58.247 56.941 1.306 RESID 196 (S): CB 65.725 65.725 65.108 0.617 RESID 196 (S): H 8.857 8.857 9.107 -0.250 RESID 197 (S): N 118.057 118.057 122.577 -4.520 RESID 197 (S): HA 5.223 5.223 5.319 -0.096 RESID 197 (S): C 174.114 174.114 173.051 1.063 RESID 197 (S): CA 55.994 55.994 56.571 -0.577 RESID 197 (S): CB 64.110 64.110 63.849 0.261 RESID 197 (S): H 9.135 9.135 8.887 0.247 RESID 198 (I): N 127.665 127.665 128.141 -0.476 RESID 198 (I): HA 4.741 4.741 4.673 0.068 RESID 198 (I): C 173.818 173.818 175.155 -1.337 RESID 198 (I): CA 60.480 60.480 59.906 0.574 RESID 198 (I): CB 40.878 40.878 39.488 1.390 RESID 198 (I): H 9.031 9.031 9.217 -0.186 RESID 199 (L): N 128.945 128.945 128.835 0.110 RESID 199 (L): HA 5.026 5.026 5.077 -0.051 RESID 199 (L): C 175.234 175.234 175.796 -0.562 RESID 199 (L): CA 53.514 53.514 54.187 -0.673 RESID 199 (L): CB 45.520 45.520 42.154 3.366 RESID 199 (L): H 8.752 8.752 9.138 -0.386 RESID 200 (L): N 127.146 127.146 125.554 1.592 RESID 200 (L): HA 5.038 5.038 5.112 -0.074 RESID 200 (L): C 174.581 174.581 175.586 -1.005 RESID 200 (L): CA 54.232 54.232 53.555 0.677 RESID 200 (L): CB 44.702 44.702 45.081 -0.379 RESID 200 (L): H 9.350 9.350 8.803 0.547 RESID 201 (D): N 121.528 121.528 120.945 0.583 RESID 201 (D): HA 5.514 5.514 5.285 0.229 RESID 201 (D): C 175.779 175.779 176.386 -0.607 RESID 201 (D): CA 52.503 52.503 52.882 -0.379 RESID 201 (D): CB 43.726 43.726 42.011 1.715 RESID 201 (D): H 8.972 8.972 9.037 -0.065 RESID 202 (V): N 125.557 125.557 124.206 1.351 RESID 202 (V): HA 4.536 4.536 4.109 0.427 RESID 202 (V): C 174.736 174.736 175.103 -0.367 RESID 202 (V): CA 61.286 61.286 61.946 -0.660 RESID 202 (V): CB 32.529 32.529 31.806 0.723 RESID 202 (V): H 9.815 9.815 9.046 0.769 RESID 203 (K): N 128.321 128.321 128.983 -0.662 RESID 203 (K): HA 4.818 4.818 4.671 0.146 RESID 203 (K): C 174.191 174.191 174.383 -0.192 RESID 203 (K): CA 53.757 53.757 53.217 0.540 RESID 203 (K): CB 32.670 32.670 34.720 -2.050 RESID 203 (K): H 8.752 8.752 7.918 0.834 RESID 204 (P): HA 5.454 5.454 5.024 0.430 RESID 204 (P): C 176.677 176.677 176.593 0.084 RESID 204 (P): CA 61.390 61.390 62.076 -0.686 RESID 204 (P): CB 33.920 33.920 32.814 1.106 RESID 205 (W): N 117.327 117.327 120.421 -3.094 RESID 205 (W): HA 4.269 4.269 4.586 -0.317 RESID 205 (W): C 176.697 176.697 176.697 0.000 RESID 205 (W): CA 60.695 60.695 58.535 2.160 RESID 205 (W): CB 30.586 30.586 30.323 0.263 RESID 205 (W): H 6.870 6.870 8.638 -1.768 RESID 206 (D): N 113.231 113.231 117.092 -3.861 RESID 206 (D): HA 4.605 4.605 4.851 -0.246 RESID 206 (D): C 175.608 175.608 176.105 -0.497 RESID 206 (D): CA 54.141 54.141 52.572 1.569 RESID 206 (D): CB 41.312 41.312 42.934 -1.622 RESID 206 (D): H 8.165 8.165 7.821 0.344 RESID 207 (D): N 115.430 115.430 120.882 -5.452 RESID 207 (D): HA 4.351 4.351 4.373 -0.022 RESID 207 (D): C 176.230 176.230 177.202 -0.972 RESID 207 (D): CA 55.425 55.425 57.344 -1.919 RESID 207 (D): CB 40.016 40.016 41.052 -1.036 RESID 207 (D): H 8.868 8.868 8.737 0.131 RESID 208 (E): N 120.067 120.067 117.661 2.406 RESID 208 (E): HA 4.442 4.442 4.121 0.321 RESID 208 (E): C 177.522 177.522 176.878 0.644 RESID 208 (E): CA 55.984 55.984 57.903 -1.919 RESID 208 (E): CB 30.494 30.494 30.134 0.360 RESID 208 (E): H 8.776 8.776 8.461 0.315 RESID 209 (T): N 120.588 120.588 117.205 3.383 RESID 209 (T): HA 4.169 4.169 4.211 -0.042 RESID 209 (T): C 174.207 174.207 173.499 0.708 RESID 209 (T): CA 64.722 64.722 63.367 1.355 RESID 209 (T): CB 70.012 70.012 69.231 0.781 RESID 209 (T): H 7.725 7.725 7.371 0.354 RESID 210 (D): N 127.978 127.978 127.702 0.276 RESID 210 (D): HA 4.579 4.579 4.569 0.010 RESID 210 (D): C 176.339 176.339 176.768 -0.429 RESID 210 (D): CA 54.042 54.042 54.441 -0.399 RESID 210 (D): CB 40.894 40.894 41.806 -0.912 RESID 210 (D): H 9.262 9.262 8.783 0.479 RESID 211 (M): N 125.896 125.896 126.647 -0.751 RESID 211 (M): HA 4.590 4.590 4.080 0.510 RESID 211 (M): C 180.433 180.433 176.656 3.777 RESID 211 (M): CA 55.460 55.460 58.899 -3.439 RESID 211 (M): CB 29.162 29.162 32.474 -3.312 RESID 211 (M): H 8.858 8.858 8.701 0.157 RESID 212 (A): N 126.374 126.374 121.263 5.111 RESID 212 (A): HA 4.276 4.276 4.040 0.236 RESID 212 (A): C 181.102 181.102 179.366 1.736 RESID 212 (A): CA 55.227 55.227 54.736 0.491 RESID 212 (A): CB 17.521 17.521 18.242 -0.721 RESID 212 (A): H 8.366 8.366 8.391 -0.025 RESID 213 (Q): N 121.014 121.014 117.984 3.030 RESID 213 (Q): HA 3.923 3.923 3.934 -0.011 RESID 213 (Q): C 178.114 178.114 178.153 -0.039 RESID 213 (Q): CA 58.183 58.183 58.476 -0.293 RESID 213 (Q): CB 28.279 28.279 28.297 -0.018 RESID 213 (Q): H 7.855 7.855 8.768 -0.913 RESID 214 (L): N 121.166 121.166 122.066 -0.900 RESID 214 (L): HA 3.345 3.345 4.029 -0.684 RESID 214 (L): C 178.005 178.005 179.133 -1.128 RESID 214 (L): CA 60.252 60.252 58.170 2.082 RESID 214 (L): CB 42.517 42.517 41.488 1.029 RESID 214 (L): H 8.192 8.192 7.572 0.620 RESID 215 (E): N 118.687 118.687 119.714 -1.027 RESID 215 (E): HA 3.324 3.324 3.928 -0.604 RESID 215 (E): C 176.604 176.604 178.675 -2.071 RESID 215 (E): CA 60.127 60.127 59.436 0.691 RESID 215 (E): CB 28.297 28.297 29.696 -1.399 RESID 215 (E): H 7.902 7.902 7.879 0.023 RESID 216 (A): N 120.792 120.792 122.034 -1.242 RESID 216 (A): HA 3.821 3.821 3.899 -0.078 RESID 216 (A): C 181.102 181.102 179.619 1.483 RESID 216 (A): CA 54.941 54.941 54.971 -0.030 RESID 216 (A): CB 17.449 17.449 18.046 -0.597 RESID 216 (A): H 7.763 7.763 8.149 -0.386 RESID 217 (C): N 116.592 116.592 117.112 -0.520 RESID 217 (C): HA 3.433 3.433 3.721 -0.288 RESID 217 (C): C 177.522 177.522 177.279 0.243 RESID 217 (C): CA 63.830 63.830 62.731 1.099 RESID 217 (C): CB 24.440 24.440 26.476 -2.036 RESID 217 (C): H 8.002 8.002 7.947 0.055 RESID 218 (V): N 121.495 121.495 120.618 0.877 RESID 218 (V): HA 3.171 3.171 3.924 -0.753 RESID 218 (V): C 175.732 175.732 177.888 -2.156 RESID 218 (V): CA 67.517 67.517 66.374 1.143 RESID 218 (V): CB 31.103 31.103 31.284 -0.181 RESID 218 (V): H 7.537 7.537 7.542 -0.005 RESID 219 (R): N 112.233 112.233 116.947 -4.714 RESID 219 (R): HA 2.754 2.754 3.595 -0.841 RESID 219 (R): C 176.308 176.308 176.530 -0.222 RESID 219 (R): CA 58.195 58.195 57.387 0.808 RESID 219 (R): CB 29.262 29.262 29.510 -0.248 RESID 219 (R): H 7.839 7.839 7.525 0.314 RESID 220 (S): N 114.342 114.342 113.168 1.174 RESID 220 (S): HA 4.347 4.347 4.412 -0.065 RESID 220 (S): C 174.752 174.752 174.476 0.276 RESID 220 (S): CA 59.704 59.704 59.045 0.659 RESID 220 (S): CB 63.381 63.381 63.679 -0.298 RESID 220 (S): H 7.469 7.469 7.550 -0.081 RESID 221 (I): N 125.718 125.718 123.672 2.046 RESID 221 (I): HA 4.038 4.038 4.177 -0.139 RESID 221 (I): C 175.405 175.405 174.963 0.442 RESID 221 (I): CA 63.541 63.541 61.995 1.546 RESID 221 (I): CB 38.013 38.013 37.737 0.276 RESID 221 (I): H 7.755 7.755 7.308 0.447 RESID 222 (Q): N 130.962 130.962 128.852 2.110 RESID 222 (Q): HA 4.899 4.899 4.659 0.240 RESID 222 (Q): C 174.549 174.549 174.335 0.214 RESID 222 (Q): CA 54.505 54.505 55.275 -0.770 RESID 222 (Q): CB 30.211 30.211 29.282 0.929 RESID 222 (Q): H 8.553 8.553 8.624 -0.071 RESID 223 (L): N 124.833 124.833 126.460 -1.627 RESID 223 (L): HA 4.599 4.599 4.626 -0.027 RESID 223 (L): C 175.919 175.919 175.923 -0.004 RESID 223 (L): CA 53.188 53.188 53.738 -0.550 RESID 223 (L): CB 45.993 45.993 45.270 0.723 RESID 223 (L): H 8.275 8.275 8.213 0.062 RESID 224 (D): N 123.048 123.048 123.763 -0.715 RESID 224 (D): HA 4.354 4.354 4.621 -0.267 RESID 224 (D): C 176.433 176.433 176.321 0.112 RESID 224 (D): CA 55.873 55.873 55.433 0.440 RESID 224 (D): CB 40.390 40.390 40.937 -0.547 RESID 224 (D): H 8.545 8.545 8.636 -0.091 RESID 225 (G): N 111.619 111.619 110.861 0.758 RESID 225 (G): C 172.261 172.261 173.418 -1.157 RESID 225 (G): CA 45.500 45.500 44.896 0.604 RESID 225 (G): H 8.494 8.494 8.534 -0.040 RESID 226 (L): N 121.051 121.051 122.039 -0.988 RESID 226 (L): HA 4.896 4.896 4.984 -0.088 RESID 226 (L): C 175.483 175.483 174.900 0.583 RESID 226 (L): CA 53.933 53.933 53.742 0.191 RESID 226 (L): CB 45.396 45.396 41.791 3.605 RESID 226 (L): H 7.624 7.624 7.415 0.209 RESID 227 (V): N 127.451 127.451 125.842 1.609 RESID 227 (V): HA 4.372 4.372 4.117 0.255 RESID 227 (V): C 176.433 176.433 174.892 1.541 RESID 227 (V): CA 61.598 61.598 60.713 0.885 RESID 227 (V): CB 34.819 34.819 34.723 0.096 RESID 227 (V): H 8.509 8.509 8.943 -0.434 RESID 228 (W): N 129.260 129.260 126.451 2.809 RESID 228 (W): HA 4.707 4.707 5.159 -0.452 RESID 228 (W): C 177.117 177.117 176.236 0.881 RESID 228 (W): CA 58.314 58.314 56.776 1.538 RESID 228 (W): CB 31.472 31.472 31.495 -0.023 RESID 228 (W): H 8.964 8.964 8.602 0.362 RESID 229 (G): N 114.266 114.266 109.812 4.454 RESID 229 (G): C 173.195 173.195 172.444 0.751 RESID 229 (G): CA 43.825 43.825 43.910 -0.085 RESID 229 (G): H 9.276 9.276 8.733 0.543 RESID 230 (A): N 126.413 126.413 121.257 5.156 RESID 230 (A): HA 4.461 4.461 4.554 -0.093 RESID 230 (A): C 176.697 176.697 176.411 0.286 RESID 230 (A): CA 52.641 52.641 52.034 0.607 RESID 230 (A): CB 20.193 20.193 19.646 0.547 RESID 230 (A): H 8.529 8.529 8.300 0.229 RESID 231 (S): N 112.657 112.657 117.222 -4.565 RESID 231 (S): HA 5.635 5.635 5.716 -0.081 RESID 231 (S): C 173.615 173.615 173.721 -0.106 RESID 231 (S): CA 56.365 56.365 57.127 -0.762 RESID 231 (S): CB 67.268 67.268 65.600 1.668 RESID 231 (S): H 8.749 8.749 8.496 0.253 RESID 232 (K): N 117.242 117.242 121.679 -4.437 RESID 232 (K): HA 4.560 4.560 4.695 -0.135 RESID 232 (K): C 173.989 173.989 174.193 -0.204 RESID 232 (K): CA 55.400 55.400 55.364 0.036 RESID 232 (K): CB 36.194 36.194 35.498 0.696 RESID 232 (K): H 8.878 8.878 8.745 0.133 RESID 233 (L): N 121.600 121.600 120.104 1.496 RESID 233 (L): HA 5.335 5.335 5.496 -0.161 RESID 233 (L): C 177.491 177.491 175.683 1.808 RESID 233 (L): CA 53.444 53.444 53.067 0.377 RESID 233 (L): CB 42.834 42.834 43.247 -0.413 RESID 233 (L): H 8.563 8.563 8.591 -0.028 RESID 234 (V): N 124.838 124.838 125.368 -0.530 RESID 234 (V): HA 4.645 4.645 4.585 0.060 RESID 234 (V): C 173.901 173.901 174.091 -0.190 RESID 234 (V): CA 59.264 59.264 59.125 0.139 RESID 234 (V): CB 35.101 35.101 33.328 1.773 RESID 234 (V): H 8.943 8.943 8.984 -0.041 RESID 235 (P): HA 4.643 4.643 4.611 0.032 RESID 235 (P): C 177.132 177.132 176.433 0.699 RESID 235 (P): CA 63.699 63.699 63.218 0.481 RESID 235 (P): CB 32.533 32.533 31.885 0.648 RESID 236 (V): N 118.154 118.154 121.176 -3.022 RESID 236 (V): HA 4.445 4.445 4.596 -0.151 RESID 236 (V): C 175.577 175.577 175.858 -0.281 RESID 236 (V): CA 61.591 61.591 61.299 0.292 RESID 236 (V): CB 32.572 32.572 32.873 -0.301 RESID 236 (V): H 8.542 8.542 8.548 -0.006 RESID 237 (G): N 110.140 110.140 108.944 1.196 RESID 237 (G): C 174.020 174.020 172.644 1.376 RESID 237 (G): CA 45.031 45.031 45.573 -0.542 RESID 237 (G): H 7.768 7.768 7.437 0.331 RESID 238 (Y): HA 4.225 4.225 4.563 -0.338 RESID 238 (Y): C 176.091 176.091 175.914 0.177 RESID 238 (Y): CA 59.020 59.020 57.468 1.552 RESID 238 (Y): CB 35.844 35.844 37.344 -1.500 RESID 239 (G): N 107.953 107.953 109.933 -1.980 RESID 239 (G): C 173.911 173.911 173.740 0.171 RESID 239 (G): CA 45.713 45.713 44.600 1.113 RESID 239 (G): H 8.384 8.384 7.925 0.459 RESID 240 (I): N 120.226 120.226 125.093 -4.867 RESID 240 (I): HA 4.164 4.164 4.166 -0.002 RESID 240 (I): C 175.701 175.701 174.912 0.789 RESID 240 (I): CA 60.632 60.632 60.694 -0.062 RESID 240 (I): CB 38.904 38.904 37.521 1.383 RESID 240 (I): H 7.760 7.760 8.101 -0.341 RESID 241 (R): N 126.823 126.823 126.549 0.274 RESID 241 (R): HA 5.014 5.014 5.007 0.007 RESID 241 (R): C 174.300 174.300 174.969 -0.669 RESID 241 (R): CA 54.670 54.670 54.503 0.167 RESID 241 (R): CB 32.922 32.922 33.916 -0.994 RESID 241 (R): H 8.808 8.808 8.508 0.300 RESID 242 (K): N 115.451 115.451 121.901 -6.450 RESID 242 (K): HA 4.826 4.826 4.562 0.264 RESID 242 (K): C 174.347 174.347 174.979 -0.632 RESID 242 (K): CA 53.377 53.377 54.874 -1.497 RESID 242 (K): CB 34.960 34.960 35.139 -0.179 RESID 242 (K): H 8.706 8.706 8.942 -0.236 RESID 243 (L): N 122.960 122.960 126.066 -3.106 RESID 243 (L): HA 4.739 4.739 4.954 -0.215 RESID 243 (L): C 174.347 174.347 175.011 -0.664 RESID 243 (L): CA 54.009 54.009 53.407 0.602 RESID 243 (L): CB 44.167 44.167 43.019 1.149 RESID 243 (L): H 8.622 8.622 8.622 -0.000 RESID 244 (Q): N 129.598 129.598 128.201 1.397 RESID 244 (Q): HA 5.954 5.954 5.162 0.792 RESID 244 (Q): C 174.985 174.985 174.339 0.646 RESID 244 (Q): CA 54.799 54.799 54.657 0.142 RESID 244 (Q): CB 32.411 32.411 30.829 1.582 RESID 244 (Q): H 9.210 9.210 9.139 0.071 RESID 245 (I): N 125.882 125.882 127.631 -1.749 RESID 245 (I): HA 5.099 5.099 4.758 0.341 RESID 245 (I): C 171.419 171.419 173.305 -1.886 RESID 245 (I): CA 59.125 59.125 58.946 0.179 RESID 245 (I): CB 42.751 42.751 41.906 0.846 RESID 245 (I): H 9.487 9.487 9.151 0.336 RESID 246 (Q): N 128.336 128.336 129.940 -1.604 RESID 246 (Q): HA 5.480 5.480 4.953 0.527 RESID 246 (Q): C 175.561 175.561 174.907 0.654 RESID 246 (Q): CA 54.438 54.438 54.630 -0.192 RESID 246 (Q): CB 31.554 31.554 30.460 1.093 RESID 246 (Q): H 8.379 8.379 8.940 -0.561 RESID 247 (C): N 116.801 116.801 124.621 -7.820 RESID 247 (C): HA 5.114 5.114 5.535 -0.421 RESID 247 (C): C 172.075 172.075 173.120 -1.045 RESID 247 (C): CA 56.345 56.345 55.139 1.206 RESID 247 (C): CB 32.050 32.050 30.268 1.782 RESID 247 (C): H 9.249 9.249 9.136 0.113 RESID 248 (V): N 120.600 120.600 125.124 -4.524 RESID 248 (V): HA 5.026 5.026 5.068 -0.042 RESID 248 (V): C 176.256 176.256 175.278 0.978 RESID 248 (V): CA 61.248 61.248 60.807 0.441 RESID 248 (V): CB 34.444 34.444 33.372 1.072 RESID 248 (V): H 8.394 8.394 9.024 -0.630 RESID 249 (V): N 119.250 119.250 122.988 -3.738 RESID 249 (V): HA 5.631 5.631 5.196 0.435 RESID 249 (V): C 175.657 175.657 174.475 1.182 RESID 249 (V): CA 57.398 57.398 58.349 -0.951 RESID 249 (V): CB 35.514 35.514 34.172 1.342 RESID 249 (V): H 8.944 8.944 9.154 -0.210 RESID 250 (E): HA 4.708 4.708 4.584 0.124 RESID 250 (E): C 176.890 176.890 176.565 0.325 RESID 250 (E): CA 55.195 55.195 54.814 0.381 RESID 250 (E): CB 29.683 29.683 30.861 -1.178 RESID 251 (D): N 127.976 127.976 128.994 -1.018 RESID 251 (D): HA 4.309 4.309 4.568 -0.259 RESID 251 (D): C 176.900 176.900 176.827 0.073 RESID 251 (D): CA 57.111 57.111 57.222 -0.111 RESID 251 (D): CB 40.816 40.816 40.783 0.033 RESID 251 (D): H 8.357 8.357 8.674 -0.317 RESID 252 (D): N 115.190 115.190 117.391 -2.201 RESID 252 (D): HA 4.405 4.405 4.588 -0.183 RESID 252 (D): C 176.293 176.293 176.397 -0.104 RESID 252 (D): CA 55.525 55.525 55.724 -0.199 RESID 252 (D): CB 40.375 40.375 41.126 -0.751 RESID 252 (D): H 9.054 9.054 7.812 1.242 RESID 253 (K): N 117.202 117.202 117.784 -0.582 RESID 253 (K): HA 4.423 4.423 4.388 0.035 RESID 253 (K): C 176.510 176.510 176.025 0.485 RESID 253 (K): CA 58.155 58.155 56.903 1.252 RESID 253 (K): CB 36.643 36.643 36.035 0.608 RESID 253 (K): H 7.920 7.920 7.802 0.118 RESID 254 (V): N 119.558 119.558 120.012 -0.454 RESID 254 (V): HA 4.205 4.205 4.221 -0.016 RESID 254 (V): C 173.398 173.398 174.671 -1.273 RESID 254 (V): CA 62.024 62.024 60.930 1.094 RESID 254 (V): CB 35.209 35.209 34.756 0.453 RESID 254 (V): H 7.850 7.850 8.374 -0.524 RESID 255 (G): N 111.966 111.966 111.843 0.123 RESID 255 (G): C 174.736 174.736 175.585 -0.849 RESID 255 (G): CA 43.332 43.332 43.744 -0.412 RESID 255 (G): H 7.421 7.421 8.501 -1.080 RESID 256 (T): N 111.192 111.192 113.685 -2.493 RESID 256 (T): HA 3.714 3.714 4.011 -0.297 RESID 256 (T): C 174.767 174.767 175.793 -1.026 RESID 256 (T): CA 65.953 65.953 65.045 0.908 RESID 256 (T): CB 67.216 67.216 68.530 -1.314 RESID 256 (T): H 8.683 8.683 8.803 -0.120 RESID 257 (D): N 121.124 121.124 122.620 -1.496 RESID 257 (D): HA 4.351 4.351 4.453 -0.102 RESID 257 (D): C 178.425 178.425 178.107 0.318 RESID 257 (D): CA 57.268 57.268 57.854 -0.586 RESID 257 (D): CB 39.437 39.437 40.400 -0.963 RESID 257 (D): H 8.517 8.517 8.309 0.208 RESID 258 (L): N 123.141 123.141 118.030 5.111 RESID 258 (L): HA 4.270 4.270 4.187 0.083 RESID 258 (L): C 178.425 178.425 178.930 -0.505 RESID 258 (L): CA 57.470 57.470 57.790 -0.320 RESID 258 (L): CB 41.854 41.854 41.028 0.826 RESID 258 (L): H 7.607 7.607 7.599 0.008 RESID 259 (L): N 117.391 117.391 117.852 -0.461 RESID 259 (L): HA 3.896 3.896 4.186 -0.290 RESID 259 (L): C 178.456 178.456 178.809 -0.353 RESID 259 (L): CA 58.170 58.170 58.044 0.126 RESID 259 (L): CB 42.297 42.297 40.905 1.392 RESID 259 (L): H 7.468 7.468 7.612 -0.144 RESID 260 (E): N 116.897 116.897 120.275 -3.378 RESID 260 (E): HA 3.723 3.723 3.913 -0.190 RESID 260 (E): C 179.172 179.172 178.935 0.237 RESID 260 (E): CA 61.116 61.116 59.750 1.366 RESID 260 (E): CB 29.643 29.643 29.205 0.438 RESID 260 (E): H 8.263 8.263 8.790 -0.527 RESID 261 (E): N 120.890 120.890 120.367 0.523 RESID 261 (E): HA 3.897 3.897 4.034 -0.137 RESID 261 (E): C 178.773 178.773 178.983 -0.210 RESID 261 (E): CA 59.584 59.584 58.983 0.601 RESID 261 (E): CB 29.851 29.851 29.337 0.514 RESID 261 (E): H 8.040 8.040 8.078 -0.038 RESID 262 (E): N 116.104 116.104 118.788 -2.684 RESID 262 (E): HA 4.046 4.046 3.763 0.283 RESID 262 (E): C 178.814 178.814 179.115 -0.301 RESID 262 (E): CA 58.733 58.733 58.824 -0.091 RESID 262 (E): CB 29.689 29.689 29.405 0.284 RESID 262 (E): H 8.415 8.415 7.919 0.496 RESID 263 (I): N 118.064 118.064 117.702 0.362 RESID 263 (I): HA 4.014 4.014 3.874 0.140 RESID 263 (I): C 177.631 177.631 177.714 -0.083 RESID 263 (I): CA 65.569 65.569 64.806 0.763 RESID 263 (I): CB 39.009 39.009 37.689 1.320 RESID 263 (I): H 8.261 8.261 8.319 -0.058 RESID 264 (T): N 108.088 108.088 111.656 -3.568 RESID 264 (T): HA 3.740 3.740 4.238 -0.498 RESID 264 (T): C 176.044 176.044 175.858 0.186 RESID 264 (T): CA 65.209 65.209 64.990 0.219 RESID 264 (T): CB 69.049 69.049 68.722 0.327 RESID 264 (T): H 8.099 8.099 7.693 0.406 RESID 265 (K): N 119.548 119.548 120.920 -1.372 RESID 265 (K): HA 4.169 4.169 4.225 -0.056 RESID 265 (K): C 178.830 178.830 178.177 0.653 RESID 265 (K): CA 58.679 58.679 57.843 0.836 RESID 265 (K): CB 32.065 32.065 32.384 -0.319 RESID 265 (K): H 7.062 7.062 7.327 -0.265 RESID 266 (F): N 121.515 121.515 118.620 2.895 RESID 266 (F): HA 5.099 5.099 4.526 0.573 RESID 266 (F): C 177.631 177.631 177.074 0.557 RESID 266 (F): CA 57.655 57.655 57.085 0.570 RESID 266 (F): CB 35.356 35.356 37.673 -2.317 RESID 266 (F): H 7.418 7.418 7.497 -0.079 RESID 267 (E): N 122.420 122.420 119.972 2.448 RESID 267 (E): HA 4.509 4.509 4.271 0.238 RESID 267 (E): C 177.662 177.662 178.490 -0.828 RESID 267 (E): CA 58.743 58.743 59.111 -0.368 RESID 267 (E): CB 30.502 30.502 28.432 2.070 RESID 267 (E): H 8.042 8.042 7.990 0.052 RESID 268 (E): N 119.800 119.800 118.498 1.302 RESID 268 (E): HA 4.005 4.005 4.094 -0.089 RESID 268 (E): C 176.713 176.713 178.090 -1.377 RESID 268 (E): CA 58.770 58.770 58.763 0.007 RESID 268 (E): CB 28.755 28.755 29.176 -0.421 RESID 268 (E): H 9.408 9.408 8.151 1.257 RESID 269 (H): N 113.028 113.028 113.496 -0.468 RESID 269 (H): HA 5.117 5.117 5.074 0.043 RESID 269 (H): C 173.958 173.958 174.510 -0.552 RESID 269 (H): CA 57.551 57.551 57.045 0.506 RESID 269 (H): CB 35.223 35.223 32.976 2.247 RESID 269 (H): H 7.479 7.479 8.185 -0.706 RESID 270 (V): N 116.766 116.766 119.742 -2.976 RESID 270 (V): HA 3.596 3.596 4.565 -0.969 RESID 270 (V): C 173.273 173.273 176.138 -2.865 RESID 270 (V): CA 62.967 62.967 61.042 1.925 RESID 270 (V): CB 33.871 33.871 31.978 1.893 RESID 270 (V): H 8.107 8.107 7.537 0.570 RESID 271 (Q): N 126.360 126.360 127.909 -1.549 RESID 271 (Q): HA 2.784 2.784 1.967 0.817 RESID 271 (Q): C 175.779 175.779 175.073 0.706 RESID 271 (Q): CA 56.392 56.392 57.290 -0.898 RESID 271 (Q): CB 28.853 28.853 28.940 -0.087 RESID 271 (Q): H 8.516 8.516 8.721 -0.205 RESID 272 (S): N 109.030 109.030 110.540 -1.510 RESID 272 (S): HA 4.405 4.405 5.039 -0.634 RESID 272 (S): C 171.294 171.294 172.544 -1.250 RESID 272 (S): CA 57.837 57.837 57.364 0.473 RESID 272 (S): CB 65.344 65.344 67.355 -2.011 RESID 272 (S): H 7.348 7.348 7.472 -0.124 RESID 273 (V): N 119.322 119.322 123.284 -3.962 RESID 273 (V): HA 5.023 5.023 4.683 0.340 RESID 273 (V): C 172.977 172.977 175.094 -2.117 RESID 273 (V): CA 60.101 60.101 61.298 -1.197 RESID 273 (V): CB 35.269 35.269 32.707 2.562 RESID 273 (V): H 8.598 8.598 8.615 -0.017 RESID 274 (D): N 124.380 124.380 128.283 -3.903 RESID 274 (D): HA 5.090 5.090 4.912 0.178 RESID 274 (D): C 174.814 174.814 175.030 -0.216 RESID 274 (D): CA 52.566 52.566 52.727 -0.161 RESID 274 (D): CB 45.145 45.145 44.400 0.745 RESID 274 (D): H 8.906 8.906 8.041 0.865 RESID 275 (I): N 122.948 122.948 121.959 0.989 RESID 275 (I): HA 4.218 4.218 4.254 -0.036 RESID 275 (I): C 175.328 175.328 176.184 -0.856 RESID 275 (I): CA 60.650 60.650 59.581 1.069 RESID 275 (I): CB 36.145 36.145 35.983 0.162 RESID 275 (I): H 8.912 8.912 8.708 0.204 RESID 276 (A): N 133.690 133.690 131.944 1.746 RESID 276 (A): HA 4.323 4.323 4.283 0.040 RESID 276 (A): C 177.974 177.974 176.966 1.008 RESID 276 (A): CA 53.568 53.568 53.252 0.316 RESID 276 (A): CB 19.325 19.325 20.133 -0.808 RESID 276 (A): H 9.008 9.008 8.978 0.030 RESID 277 (A): N 118.383 118.383 117.504 0.879 RESID 277 (A): HA 4.505 4.505 4.535 -0.030 RESID 277 (A): C 174.892 174.892 174.285 0.607 RESID 277 (A): CA 52.726 52.726 51.803 0.923 RESID 277 (A): CB 21.783 21.783 20.893 0.890 RESID 277 (A): H 7.991 7.991 7.663 0.328 RESID 278 (F): N 122.104 122.104 123.439 -1.335 RESID 278 (F): HA 5.132 5.132 4.811 0.321 RESID 278 (F): C 173.966 173.966 173.797 0.169 RESID 278 (F): CA 57.350 57.350 57.161 0.188 RESID 278 (F): CB 41.331 41.331 40.966 0.365 RESID 278 (F): H 8.426 8.426 8.687 -0.261 RESID 279 (N): N 123.277 123.277 127.655 -4.378 RESID 279 (N): HA 5.017 5.017 5.020 -0.003 RESID 279 (N): C 173.335 173.335 173.398 -0.063 RESID 279 (N): CA 52.589 52.589 51.856 0.733 RESID 279 (N): CB 42.676 42.676 40.971 1.705 RESID 279 (N): H 8.729 8.729 8.598 0.131 RESID 280 (K): N 123.692 123.692 123.647 0.045 RESID 280 (K): HA 4.551 4.551 4.203 0.348 RESID 280 (K): C 176.417 176.417 175.759 0.658 RESID 280 (K): CA 56.797 56.797 55.595 1.202 RESID 280 (K): CB 32.487 32.487 32.949 -0.462 RESID 280 (K): H 8.636 8.636 8.375 0.261 N HA C CA CB H RESID 151 (G): 4.229 ----- 1.276 1.198 ----- 0.909 RESID 152 (S): -0.905 -0.108 -0.174 0.146 0.898 -0.229 RESID 153 (E): -1.887 0.068 1.170 0.167 -0.307 -0.199 RESID 154 (D): 2.414 -0.107 1.527 1.685 -1.746 0.467 RESID 155 (D): 0.740 -0.104 0.683 0.684 -2.504 -0.247 RESID 156 (D): -4.615 -0.161 0.665 0.717 0.792 -0.287 RESID 157 (I): -5.102 0.051 0.399 1.268 2.768 -0.146 RESID 158 (D): -4.387 -0.185 0.531 0.828 -0.949 0.143 RESID 159 (L): -0.809 0.386 0.580 -0.288 1.065 0.041 RESID 160 (F): 3.550 0.480 0.434 -1.850 1.451 -0.178 RESID 161 (G): 5.093 ----- 1.246 0.427 ----- 0.345 RESID 162 (S): -2.699 -0.026 -0.907 -0.043 0.633 0.015 RESID 163 (D): -4.362 0.007 0.208 1.564 0.716 0.502 RESID 164 (N): -0.165 0.119 -0.804 0.006 0.459 0.493 RESID 165 (E): -3.724 -0.046 0.596 0.750 0.627 -0.256 RESID 166 (E): 0.652 -0.077 1.228 0.390 2.164 0.544 RESID 167 (E): -0.102 -0.340 1.107 0.399 -0.695 0.084 RESID 168 (D): 2.702 -0.042 1.034 -0.504 -0.255 0.277 RESID 169 (K): 2.034 0.110 0.427 -1.562 -0.184 -0.541 RESID 170 (E): 1.636 0.092 -0.399 -0.848 0.416 0.447 RESID 171 (A): 1.754 0.160 0.756 -0.496 0.321 -0.084 RESID 172 (A): 0.855 0.173 0.097 -0.411 -0.067 0.052 RESID 173 (Q): 0.562 0.033 -0.062 -0.066 0.418 0.243 RESID 174 (L): 0.364 0.129 -0.221 -0.179 0.438 -0.004 RESID 175 (R): 1.389 0.063 -0.678 0.834 1.140 -0.048 RESID 176 (E): -0.666 -0.030 0.122 -0.389 0.632 0.309 RESID 177 (E): 1.215 0.150 -0.719 -0.619 -0.067 -0.086 RESID 178 (R): 2.131 -0.026 -0.347 -0.283 -0.776 0.138 RESID 179 (L): -0.610 0.117 0.132 -0.538 0.483 0.346 RESID 180 (R): 2.140 0.155 -0.979 -0.508 0.856 -0.377 RESID 181 (Q): -0.322 0.084 -0.803 -1.227 1.091 -0.032 RESID 182 (Y): -1.237 0.396 -0.461 -1.745 -0.008 -0.408 RESID 183 (A): 1.912 0.132 0.260 -0.900 0.513 -0.053 RESID 184 (E): 2.475 -0.000 -1.744 -0.688 0.177 0.395 RESID 185 (K): 3.962 0.059 -0.072 1.014 0.621 -0.182 RESID 186 (K): 4.470 -0.038 0.531 1.249 -0.379 0.749 RESID 187 (A): 1.595 -0.227 0.641 -0.236 -1.416 0.539 RESID 188 (K): -0.308 -0.143 0.832 0.527 -0.404 0.060 RESID 189 (K): 2.146 -0.088 -0.740 0.646 -0.056 -0.292 RESID 190 (P): ----- -0.008 0.582 -0.312 0.124 ----- RESID 191 (A): 3.769 -0.230 1.502 1.203 -1.827 0.981 RESID 192 (L): 0.261 0.133 0.357 -1.743 0.203 -0.079 RESID 193 (V): 5.832 -0.237 0.909 0.805 0.746 0.552 RESID 194 (A): -1.483 -0.198 1.078 0.938 -0.863 -1.059 RESID 195 (K): 2.070 0.285 1.032 0.228 0.737 0.354 RESID 196 (S): -1.501 0.454 -0.330 1.306 0.617 -0.250 RESID 197 (S): -4.520 -0.096 1.063 -0.577 0.261 0.247 RESID 198 (I): -0.476 0.068 -1.337 0.574 1.390 -0.186 RESID 199 (L): 0.110 -0.051 -0.562 -0.673 3.366 -0.386 RESID 200 (L): 1.592 -0.074 -1.005 0.677 -0.379 0.547 RESID 201 (D): 0.583 0.229 -0.607 -0.379 1.715 -0.065 RESID 202 (V): 1.351 0.427 -0.367 -0.660 0.723 0.769 RESID 203 (K): -0.662 0.146 -0.192 0.540 -2.050 0.834 RESID 204 (P): ----- 0.430 0.084 -0.686 1.106 ----- RESID 205 (W): -3.094 -0.317 0.000 2.160 0.263 -1.768 RESID 206 (D): -3.861 -0.246 -0.497 1.569 -1.622 0.344 RESID 207 (D): -5.452 -0.022 -0.972 -1.919 -1.036 0.131 RESID 208 (E): 2.406 0.321 0.644 -1.919 0.360 0.315 RESID 209 (T): 3.383 -0.042 0.708 1.355 0.781 0.354 RESID 210 (D): 0.276 0.010 -0.429 -0.399 -0.912 0.479 RESID 211 (M): -0.751 0.510 3.777 -3.439 -3.312 0.157 RESID 212 (A): 5.111 0.236 1.736 0.491 -0.721 -0.025 RESID 213 (Q): 3.030 -0.011 -0.039 -0.293 -0.018 -0.913 RESID 214 (L): -0.900 -0.684 -1.128 2.082 1.029 0.620 RESID 215 (E): -1.027 -0.604 -2.071 0.691 -1.399 0.023 RESID 216 (A): -1.242 -0.078 1.483 -0.030 -0.597 -0.386 RESID 217 (C): -0.520 -0.288 0.243 1.099 -2.036 0.055 RESID 218 (V): 0.877 -0.753 -2.156 1.143 -0.181 -0.005 RESID 219 (R): -4.714 -0.841 -0.222 0.808 -0.248 0.314 RESID 220 (S): 1.174 -0.065 0.276 0.659 -0.298 -0.081 RESID 221 (I): 2.046 -0.139 0.442 1.546 0.276 0.447 RESID 222 (Q): 2.110 0.240 0.214 -0.770 0.929 -0.071 RESID 223 (L): -1.627 -0.027 -0.004 -0.550 0.723 0.062 RESID 224 (D): -0.715 -0.267 0.112 0.440 -0.547 -0.091 RESID 225 (G): 0.758 ----- -1.157 0.604 ----- -0.040 RESID 226 (L): -0.988 -0.088 0.583 0.191 3.605 0.209 RESID 227 (V): 1.609 0.255 1.541 0.885 0.096 -0.434 RESID 228 (W): 2.809 -0.452 0.881 1.538 -0.023 0.362 RESID 229 (G): 4.454 ----- 0.751 -0.085 ----- 0.543 RESID 230 (A): 5.156 -0.093 0.286 0.607 0.547 0.229 RESID 231 (S): -4.565 -0.081 -0.106 -0.762 1.668 0.253 RESID 232 (K): -4.437 -0.135 -0.204 0.036 0.696 0.133 RESID 233 (L): 1.496 -0.161 1.808 0.377 -0.413 -0.028 RESID 234 (V): -0.530 0.060 -0.190 0.139 1.773 -0.041 RESID 235 (P): ----- 0.032 0.699 0.481 0.648 ----- RESID 236 (V): -3.022 -0.151 -0.281 0.292 -0.301 -0.006 RESID 237 (G): 1.196 ----- 1.376 -0.542 ----- 0.331 RESID 238 (Y): ----- -0.338 0.177 1.552 -1.500 ----- RESID 239 (G): -1.980 ----- 0.171 1.113 ----- 0.459 RESID 240 (I): -4.867 -0.002 0.789 -0.062 1.383 -0.341 RESID 241 (R): 0.274 0.007 -0.669 0.167 -0.994 0.300 RESID 242 (K): -6.450 0.264 -0.632 -1.497 -0.179 -0.236 RESID 243 (L): -3.106 -0.215 -0.664 0.602 1.149 -0.000 RESID 244 (Q): 1.397 0.792 0.646 0.142 1.582 0.071 RESID 245 (I): -1.749 0.341 -1.886 0.179 0.846 0.336 RESID 246 (Q): -1.604 0.527 0.654 -0.192 1.093 -0.561 RESID 247 (C): -7.820 -0.421 -1.045 1.206 1.782 0.113 RESID 248 (V): -4.524 -0.042 0.978 0.441 1.072 -0.630 RESID 249 (V): -3.738 0.435 1.182 -0.951 1.342 -0.210 RESID 250 (E): ----- 0.124 0.325 0.381 -1.178 ----- RESID 251 (D): -1.018 -0.259 0.073 -0.111 0.033 -0.317 RESID 252 (D): -2.201 -0.183 -0.104 -0.199 -0.751 1.242 RESID 253 (K): -0.582 0.035 0.485 1.252 0.608 0.118 RESID 254 (V): -0.454 -0.016 -1.273 1.094 0.453 -0.524 RESID 255 (G): 0.123 ----- -0.849 -0.412 ----- -1.080 RESID 256 (T): -2.493 -0.297 -1.026 0.908 -1.314 -0.120 RESID 257 (D): -1.496 -0.102 0.318 -0.586 -0.963 0.208 RESID 258 (L): 5.111 0.083 -0.505 -0.320 0.826 0.008 RESID 259 (L): -0.461 -0.290 -0.353 0.126 1.392 -0.144 RESID 260 (E): -3.378 -0.190 0.237 1.366 0.438 -0.527 RESID 261 (E): 0.523 -0.137 -0.210 0.601 0.514 -0.038 RESID 262 (E): -2.684 0.283 -0.301 -0.091 0.284 0.496 RESID 263 (I): 0.362 0.140 -0.083 0.763 1.320 -0.058 RESID 264 (T): -3.568 -0.498 0.186 0.219 0.327 0.406 RESID 265 (K): -1.372 -0.056 0.653 0.836 -0.319 -0.265 RESID 266 (F): 2.895 0.573 0.557 0.570 -2.317 -0.079 RESID 267 (E): 2.448 0.238 -0.828 -0.368 2.070 0.052 RESID 268 (E): 1.302 -0.089 -1.377 0.007 -0.421 1.257 RESID 269 (H): -0.468 0.043 -0.552 0.506 2.247 -0.706 RESID 270 (V): -2.976 -0.969 -2.865 1.925 1.893 0.570 RESID 271 (Q): -1.549 0.817 0.706 -0.898 -0.087 -0.205 RESID 272 (S): -1.510 -0.634 -1.250 0.473 -2.011 -0.124 RESID 273 (V): -3.962 0.340 -2.117 -1.197 2.562 -0.017 RESID 274 (D): -3.903 0.178 -0.216 -0.161 0.745 0.865 RESID 275 (I): 0.989 -0.036 -0.856 1.069 0.162 0.204 RESID 276 (A): 1.746 0.040 1.008 0.316 -0.808 0.030 RESID 277 (A): 0.879 -0.030 0.607 0.923 0.890 0.328 RESID 278 (F): -1.335 0.321 0.169 0.188 0.365 -0.261 RESID 279 (N): -4.378 -0.003 -0.063 0.733 1.705 0.131 RESID 280 (K): 0.045 0.348 0.658 1.202 -0.462 0.261 DATA CS_STAT_INFO N RMS: 2.752 ppm Count: 125 Average Difference: 0.256 +/- 2.751 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 138 Average Difference: -0.000 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.930 ppm Count: 131 Average Difference: -0.063 +/- 0.931 ppm DATA CS_STAT_INFO CA RMS: 0.941 ppm Count: 131 Average Difference: -0.178 +/- 0.927 ppm DATA CS_STAT_INFO CB RMS: 1.185 ppm Count: 124 Average Difference: -0.248 +/- 1.164 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 125 Average Difference: -0.066 +/- 0.437 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.487 4.487 4.485 0.002 RESID 150 (P): C 177.579 177.579 177.027 0.552 RESID 150 (P): CA 63.584 63.584 62.950 0.634 RESID 150 (P): CB 32.169 32.169 32.222 -0.053 RESID 151 (G): N 111.196 111.196 109.637 1.559 RESID 151 (G): C 174.909 174.909 175.056 -0.147 RESID 151 (G): CA 45.352 45.352 44.728 0.624 RESID 151 (G): H 8.773 8.773 8.317 0.456 RESID 152 (S): N 115.921 115.921 117.374 -1.453 RESID 152 (S): HA 4.517 4.517 4.448 0.069 RESID 152 (S): C 174.334 174.334 174.931 -0.597 RESID 152 (S): CA 58.311 58.311 58.596 -0.285 RESID 152 (S): CB 64.010 64.010 63.477 0.533 RESID 152 (S): H 8.244 8.244 8.465 -0.221 RESID 153 (E): N 122.697 122.697 122.663 0.034 RESID 153 (E): HA 4.322 4.322 4.583 -0.261 RESID 153 (E): C 176.551 176.551 175.547 1.004 RESID 153 (E): CA 57.108 57.108 55.744 1.364 RESID 153 (E): CB 29.866 29.866 30.402 -0.536 RESID 153 (E): H 8.722 8.722 7.930 0.792 RESID 154 (D): N 120.310 120.310 118.292 2.018 RESID 154 (D): HA 4.592 4.592 4.767 -0.175 RESID 154 (D): C 176.081 176.081 175.337 0.744 RESID 154 (D): CA 54.642 54.642 53.492 1.150 RESID 154 (D): CB 41.253 41.253 42.245 -0.992 RESID 154 (D): H 8.261 8.261 8.334 -0.073 RESID 155 (D): N 120.450 120.450 120.420 0.030 RESID 155 (D): HA 4.593 4.593 4.767 -0.174 RESID 155 (D): C 176.088 176.088 175.141 0.947 RESID 155 (D): CA 54.520 54.520 53.805 0.715 RESID 155 (D): CB 41.095 41.095 41.428 -0.333 RESID 155 (D): H 8.160 8.160 8.342 -0.182 RESID 156 (D): N 120.662 120.662 124.182 -3.520 RESID 156 (D): HA 4.596 4.596 4.673 -0.077 RESID 156 (D): C 176.305 176.305 176.446 -0.141 RESID 156 (D): CA 54.566 54.566 52.995 1.571 RESID 156 (D): CB 41.200 41.200 42.266 -1.066 RESID 156 (D): H 8.282 8.282 8.436 -0.154 RESID 157 (I): N 120.543 120.543 122.067 -1.524 RESID 157 (I): HA 4.097 4.097 4.028 0.069 RESID 157 (I): C 175.969 175.969 175.243 0.726 RESID 157 (I): CA 61.583 61.583 61.502 0.081 RESID 157 (I): CB 39.023 39.023 37.397 1.626 RESID 157 (I): H 7.922 7.922 8.219 -0.297 RESID 158 (D): N 123.990 123.990 128.679 -4.689 RESID 158 (D): HA 4.595 4.595 4.711 -0.116 RESID 158 (D): C 176.416 176.416 174.937 1.479 RESID 158 (D): CA 54.353 54.353 54.142 0.211 RESID 158 (D): CB 41.060 41.060 41.424 -0.364 RESID 158 (D): H 8.370 8.370 8.378 -0.008 RESID 159 (L): N 123.071 123.071 124.957 -1.886 RESID 159 (L): HA 4.192 4.192 4.355 -0.163 RESID 159 (L): C 177.491 177.491 177.939 -0.448 RESID 159 (L): CA 55.597 55.597 54.710 0.887 RESID 159 (L): CB 41.930 41.930 42.313 -0.383 RESID 159 (L): H 8.100 8.100 8.156 -0.056 RESID 160 (F): N 119.602 119.602 116.233 3.369 RESID 160 (F): HA 4.624 4.624 4.075 0.549 RESID 160 (F): C 176.573 176.573 176.419 0.154 RESID 160 (F): CA 58.000 58.000 59.515 -1.515 RESID 160 (F): CB 39.456 39.456 37.592 1.864 RESID 160 (F): H 8.203 8.203 7.951 0.252 RESID 161 (G): N 110.253 110.253 109.769 0.484 RESID 161 (G): C 174.200 174.200 173.126 1.074 RESID 161 (G): CA 45.527 45.527 45.367 0.161 RESID 161 (G): H 8.252 8.252 8.359 -0.107 RESID 162 (S): N 115.670 115.670 116.345 -0.675 RESID 162 (S): HA 4.517 4.517 4.512 0.005 RESID 162 (S): C 174.334 174.334 173.088 1.246 RESID 162 (S): CA 58.337 58.337 57.808 0.529 RESID 162 (S): CB 64.000 64.000 64.659 -0.659 RESID 162 (S): H 8.264 8.264 8.098 0.166 RESID 163 (D): N 122.200 122.200 122.405 -0.205 RESID 163 (D): HA 4.647 4.647 4.605 0.042 RESID 163 (D): C 176.013 176.013 175.310 0.703 RESID 163 (D): CA 54.519 54.519 54.049 0.470 RESID 163 (D): CB 41.059 41.059 40.935 0.124 RESID 163 (D): H 8.506 8.506 8.383 0.123 RESID 164 (N): N 118.818 118.818 123.295 -4.477 RESID 164 (N): HA 4.716 4.716 4.782 -0.066 RESID 164 (N): C 175.342 175.342 174.439 0.903 RESID 164 (N): CA 53.462 53.462 53.141 0.321 RESID 164 (N): CB 39.187 39.187 39.490 -0.303 RESID 164 (N): H 8.341 8.341 8.420 -0.079 RESID 165 (E): N 121.575 121.575 124.804 -3.229 RESID 165 (E): HA 4.270 4.270 4.398 -0.128 RESID 165 (E): C 176.842 176.842 176.673 0.169 RESID 165 (E): CA 57.136 57.136 56.146 0.990 RESID 165 (E): CB 30.211 30.211 30.935 -0.724 RESID 165 (E): H 8.458 8.458 8.766 -0.308 RESID 166 (E): N 121.335 121.335 119.757 1.578 RESID 166 (E): HA 4.256 4.256 4.300 -0.044 RESID 166 (E): C 176.842 176.842 176.940 -0.098 RESID 166 (E): CA 57.100 57.100 57.774 -0.674 RESID 166 (E): CB 30.236 30.236 30.709 -0.473 RESID 166 (E): H 8.410 8.410 8.165 0.245 RESID 167 (E): N 122.117 122.117 120.258 1.859 RESID 167 (E): HA 4.227 4.227 4.365 -0.138 RESID 167 (E): C 176.573 176.573 175.160 1.413 RESID 167 (E): CA 57.020 57.020 55.518 1.502 RESID 167 (E): CB 30.528 30.528 30.924 -0.396 RESID 167 (E): H 8.354 8.354 8.252 0.102 RESID 168 (D): N 122.036 122.036 123.802 -1.766 RESID 168 (D): HA 4.628 4.628 4.551 0.077 RESID 168 (D): C 176.800 176.800 176.845 -0.045 RESID 168 (D): CA 54.520 54.520 54.540 -0.020 RESID 168 (D): CB 41.418 41.418 41.263 0.155 RESID 168 (D): H 8.383 8.383 8.660 -0.277 RESID 169 (K): N 123.209 123.209 127.455 -4.246 RESID 169 (K): HA 4.146 4.146 3.890 0.256 RESID 169 (K): C 178.320 178.320 178.298 0.022 RESID 169 (K): CA 58.378 58.378 59.925 -1.548 RESID 169 (K): CB 32.556 32.556 32.693 -0.137 RESID 169 (K): H 8.409 8.409 8.236 0.173 RESID 170 (E): N 120.540 120.540 118.905 1.635 RESID 170 (E): HA 4.152 4.152 4.112 0.040 RESID 170 (E): C 178.163 178.163 178.397 -0.234 RESID 170 (E): CA 58.318 58.318 59.127 -0.808 RESID 170 (E): CB 29.525 29.525 29.079 0.446 RESID 170 (E): H 8.351 8.351 8.474 -0.123 RESID 171 (A): N 123.622 123.622 121.394 2.228 RESID 171 (A): HA 4.165 4.165 4.062 0.103 RESID 171 (A): C 180.021 180.021 179.640 0.381 RESID 171 (A): CA 54.356 54.356 54.999 -0.643 RESID 171 (A): CB 18.497 18.497 18.027 0.470 RESID 171 (A): H 8.124 8.124 9.013 -0.889 RESID 172 (A): N 121.918 121.918 121.100 0.818 RESID 172 (A): HA 4.105 4.105 3.965 0.140 RESID 172 (A): C 179.820 179.820 179.844 -0.024 RESID 172 (A): CA 54.824 54.824 55.167 -0.343 RESID 172 (A): CB 18.568 18.568 18.334 0.234 RESID 172 (A): H 8.252 8.252 7.825 0.427 RESID 173 (Q): N 118.383 118.383 117.905 0.478 RESID 173 (Q): HA 4.152 4.152 4.096 0.056 RESID 173 (Q): C 178.230 178.230 178.487 -0.257 RESID 173 (Q): CA 58.251 58.251 58.412 -0.161 RESID 173 (Q): CB 28.396 28.396 28.509 -0.114 RESID 173 (Q): H 8.105 8.105 7.894 0.211 RESID 174 (L): N 121.050 121.050 121.228 -0.178 RESID 174 (L): HA 4.204 4.204 4.031 0.173 RESID 174 (L): C 179.014 179.014 178.835 0.179 RESID 174 (L): CA 57.313 57.313 57.836 -0.523 RESID 174 (L): CB 41.732 41.732 41.738 -0.006 RESID 174 (L): H 7.919 7.919 8.523 -0.604 RESID 175 (R): N 120.404 120.404 118.389 2.015 RESID 175 (R): HA 4.051 4.051 4.012 0.039 RESID 175 (R): C 178.163 178.163 178.294 -0.131 RESID 175 (R): CA 59.182 59.182 59.265 -0.083 RESID 175 (R): CB 30.196 30.196 29.431 0.765 RESID 175 (R): H 8.017 8.017 8.562 -0.545 RESID 176 (E): N 119.151 119.151 120.589 -1.438 RESID 176 (E): HA 4.065 4.065 4.045 0.020 RESID 176 (E): C 178.828 178.828 178.337 0.491 RESID 176 (E): CA 58.803 58.803 59.444 -0.641 RESID 176 (E): CB 29.940 29.940 29.504 0.436 RESID 176 (E): H 8.144 8.144 7.803 0.341 RESID 177 (E): N 120.445 120.445 119.869 0.576 RESID 177 (E): HA 4.139 4.139 3.992 0.147 RESID 177 (E): C 178.566 178.566 178.765 -0.199 RESID 177 (E): CA 58.903 58.903 59.444 -0.541 RESID 177 (E): CB 29.559 29.559 29.628 -0.069 RESID 177 (E): H 8.156 8.156 7.846 0.310 RESID 178 (R): N 120.130 120.130 119.608 0.522 RESID 178 (R): HA 4.126 4.126 4.102 0.024 RESID 178 (R): C 178.656 178.656 178.963 -0.307 RESID 178 (R): CA 58.903 58.903 59.344 -0.441 RESID 178 (R): CB 29.559 29.559 30.165 -0.606 RESID 178 (R): H 8.158 8.158 8.183 -0.025 RESID 179 (L): N 120.150 120.150 119.295 0.855 RESID 179 (L): HA 4.193 4.193 4.110 0.083 RESID 179 (L): C 179.350 179.350 179.303 0.047 RESID 179 (L): CA 57.361 57.361 57.732 -0.371 RESID 179 (L): CB 41.831 41.831 41.587 0.244 RESID 179 (L): H 8.077 8.077 8.110 -0.033 RESID 180 (R): N 120.794 120.794 119.345 1.449 RESID 180 (R): HA 4.164 4.164 4.007 0.157 RESID 180 (R): C 178.202 178.202 179.003 -0.801 RESID 180 (R): CA 58.243 58.243 59.778 -1.535 RESID 180 (R): CB 30.176 30.176 29.974 0.202 RESID 180 (R): H 8.013 8.013 8.151 -0.138 RESID 181 (Q): N 119.140 119.140 119.007 0.133 RESID 181 (Q): HA 4.149 4.149 4.032 0.117 RESID 181 (Q): C 177.603 177.603 178.496 -0.893 RESID 181 (Q): CA 57.776 57.776 58.888 -1.112 RESID 181 (Q): CB 29.926 29.926 28.789 1.137 RESID 181 (Q): H 8.143 8.143 8.403 -0.260 RESID 182 (Y): N 120.122 120.122 120.955 -0.833 RESID 182 (Y): HA 4.432 4.432 4.138 0.294 RESID 182 (Y): C 176.839 176.839 177.077 -0.238 RESID 182 (Y): CA 59.567 59.567 60.723 -1.156 RESID 182 (Y): CB 38.411 38.411 38.284 0.127 RESID 182 (Y): H 8.099 8.099 8.402 -0.303 RESID 183 (A): N 123.102 123.102 120.876 2.226 RESID 183 (A): HA 4.145 4.145 3.833 0.312 RESID 183 (A): C 179.059 179.059 178.657 0.402 RESID 183 (A): CA 53.922 53.922 54.669 -0.746 RESID 183 (A): CB 18.804 18.804 18.031 0.773 RESID 183 (A): H 8.037 8.037 8.040 -0.003 RESID 184 (E): N 119.151 119.151 119.164 -0.013 RESID 184 (E): HA 4.136 4.136 4.130 0.006 RESID 184 (E): C 177.626 177.626 178.413 -0.787 RESID 184 (E): CA 57.818 57.818 57.401 0.417 RESID 184 (E): CB 30.045 30.045 29.569 0.476 RESID 184 (E): H 8.142 8.142 7.903 0.239 RESID 185 (K): N 120.890 120.890 118.079 2.811 RESID 185 (K): HA 4.171 4.171 4.181 -0.010 RESID 185 (K): C 177.470 177.470 176.944 0.526 RESID 185 (K): CA 58.602 58.602 56.483 2.119 RESID 185 (K): CB 32.826 32.826 33.319 -0.493 RESID 185 (K): H 8.017 8.017 7.481 0.536 RESID 186 (K): N 120.890 120.890 118.476 2.414 RESID 186 (K): HA 4.191 4.191 3.392 0.799 RESID 186 (K): C 176.653 176.653 175.876 0.777 RESID 186 (K): CA 57.625 57.625 57.020 0.605 RESID 186 (K): CB 32.767 32.767 32.139 0.628 RESID 186 (K): H 8.018 8.018 7.786 0.232 RESID 187 (A): N 123.740 123.740 125.892 -2.152 RESID 187 (A): HA 4.257 4.257 4.486 -0.229 RESID 187 (A): C 177.670 177.670 176.730 0.940 RESID 187 (A): CA 52.582 52.582 51.636 0.946 RESID 187 (A): CB 19.211 19.211 18.370 0.841 RESID 187 (A): H 7.979 7.979 8.431 -0.452 RESID 188 (K): N 120.535 120.535 119.337 1.198 RESID 188 (K): HA 4.283 4.283 3.915 0.368 RESID 188 (K): C 176.390 176.390 175.364 1.026 RESID 188 (K): CA 56.275 56.275 56.776 -0.501 RESID 188 (K): CB 33.110 33.110 32.267 0.843 RESID 188 (K): H 8.086 8.086 7.925 0.161 RESID 189 (K): N 124.424 124.424 122.101 2.323 RESID 189 (K): HA 4.582 4.582 4.638 -0.056 RESID 189 (K): C 174.468 174.468 174.187 0.281 RESID 189 (K): CA 54.310 54.310 53.692 0.618 RESID 189 (K): CB 32.637 32.637 32.911 -0.274 RESID 189 (K): H 8.273 8.273 8.182 0.091 RESID 190 (P): HA 4.391 4.391 4.383 0.008 RESID 190 (P): C 176.462 176.462 175.706 0.756 RESID 190 (P): CA 63.020 63.020 62.932 0.088 RESID 190 (P): CB 32.070 32.070 31.638 0.432 RESID 191 (A): N 124.610 124.610 128.353 -3.743 RESID 191 (A): HA 4.287 4.287 4.570 -0.283 RESID 191 (A): C 177.538 177.538 176.560 0.978 RESID 191 (A): CA 52.358 52.358 51.399 0.959 RESID 191 (A): CB 19.169 19.169 19.488 -0.319 RESID 191 (A): H 8.379 8.379 8.208 0.171 RESID 192 (L): N 122.190 122.190 125.679 -3.489 RESID 192 (L): HA 4.370 4.370 4.479 -0.109 RESID 192 (L): C 176.946 176.946 176.502 0.444 RESID 192 (L): CA 54.925 54.925 54.404 0.521 RESID 192 (L): CB 42.356 42.356 42.475 -0.119 RESID 192 (L): H 8.213 8.213 8.536 -0.323 RESID 193 (V): N 122.217 122.217 126.077 -3.860 RESID 193 (V): HA 4.118 4.118 4.267 -0.149 RESID 193 (V): C 175.141 175.141 175.624 -0.483 RESID 193 (V): CA 61.616 61.616 62.052 -0.436 RESID 193 (V): CB 33.329 33.329 31.923 1.406 RESID 193 (V): H 8.098 8.098 8.430 -0.332 RESID 194 (A): N 129.928 129.928 132.327 -2.399 RESID 194 (A): HA 4.387 4.387 4.531 -0.144 RESID 194 (A): C 177.149 177.149 175.856 1.293 RESID 194 (A): CA 52.611 52.611 51.773 0.838 RESID 194 (A): CB 19.156 19.156 20.396 -1.240 RESID 194 (A): H 8.462 8.462 9.224 -0.762 RESID 195 (K): N 123.735 123.735 122.583 1.152 RESID 195 (K): HA 5.477 5.477 5.163 0.314 RESID 195 (K): C 176.417 176.417 175.592 0.825 RESID 195 (K): CA 55.436 55.436 55.117 0.319 RESID 195 (K): CB 37.688 37.688 35.646 2.042 RESID 195 (K): H 8.657 8.657 8.288 0.369 RESID 196 (S): N 115.838 115.838 120.774 -4.936 RESID 196 (S): HA 5.108 5.108 4.856 0.252 RESID 196 (S): C 171.888 171.888 172.728 -0.840 RESID 196 (S): CA 58.247 58.247 57.737 0.510 RESID 196 (S): CB 65.725 65.725 65.509 0.216 RESID 196 (S): H 8.857 8.857 9.191 -0.334 RESID 197 (S): N 118.057 118.057 121.259 -3.202 RESID 197 (S): HA 5.223 5.223 5.497 -0.274 RESID 197 (S): C 174.114 174.114 173.120 0.994 RESID 197 (S): CA 55.994 55.994 56.491 -0.497 RESID 197 (S): CB 64.110 64.110 63.859 0.251 RESID 197 (S): H 9.135 9.135 8.913 0.222 RESID 198 (I): N 127.665 127.665 127.728 -0.063 RESID 198 (I): HA 4.741 4.741 4.504 0.237 RESID 198 (I): C 173.818 173.818 175.110 -1.292 RESID 198 (I): CA 60.480 60.480 59.799 0.681 RESID 198 (I): CB 40.878 40.878 39.730 1.148 RESID 198 (I): H 9.031 9.031 9.122 -0.091 RESID 199 (L): N 128.945 128.945 128.535 0.410 RESID 199 (L): HA 5.026 5.026 4.961 0.065 RESID 199 (L): C 175.234 175.234 175.620 -0.386 RESID 199 (L): CA 53.514 53.514 54.203 -0.689 RESID 199 (L): CB 45.520 45.520 41.966 3.554 RESID 199 (L): H 8.752 8.752 9.075 -0.323 RESID 200 (L): N 127.146 127.146 125.998 1.148 RESID 200 (L): HA 5.038 5.038 5.229 -0.191 RESID 200 (L): C 174.581 174.581 175.453 -0.872 RESID 200 (L): CA 54.232 54.232 53.610 0.622 RESID 200 (L): CB 44.702 44.702 44.979 -0.277 RESID 200 (L): H 9.350 9.350 8.778 0.572 RESID 201 (D): N 121.528 121.528 120.117 1.411 RESID 201 (D): HA 5.514 5.514 5.419 0.095 RESID 201 (D): C 175.779 175.779 176.156 -0.377 RESID 201 (D): CA 52.503 52.503 52.574 -0.071 RESID 201 (D): CB 43.726 43.726 43.178 0.548 RESID 201 (D): H 8.972 8.972 9.190 -0.218 RESID 202 (V): N 125.557 125.557 122.361 3.196 RESID 202 (V): HA 4.536 4.536 4.074 0.462 RESID 202 (V): C 174.736 174.736 174.982 -0.246 RESID 202 (V): CA 61.286 61.286 62.197 -0.911 RESID 202 (V): CB 32.529 32.529 31.795 0.734 RESID 202 (V): H 9.815 9.815 9.058 0.757 RESID 203 (K): N 128.321 128.321 129.324 -1.003 RESID 203 (K): HA 4.818 4.818 4.700 0.118 RESID 203 (K): C 174.191 174.191 174.295 -0.104 RESID 203 (K): CA 53.757 53.757 52.885 0.872 RESID 203 (K): CB 32.670 32.670 34.532 -1.862 RESID 203 (K): H 8.752 8.752 8.036 0.716 RESID 204 (P): HA 5.454 5.454 4.688 0.766 RESID 204 (P): C 176.677 176.677 176.756 -0.079 RESID 204 (P): CA 61.390 61.390 62.290 -0.900 RESID 204 (P): CB 33.920 33.920 32.693 1.227 RESID 205 (W): N 117.327 117.327 122.070 -4.743 RESID 205 (W): HA 4.269 4.269 4.451 -0.182 RESID 205 (W): C 176.697 176.697 177.092 -0.395 RESID 205 (W): CA 60.695 60.695 59.896 0.799 RESID 205 (W): CB 30.586 30.586 29.862 0.724 RESID 205 (W): H 6.870 6.870 8.770 -1.900 RESID 206 (D): N 113.231 113.231 116.374 -3.143 RESID 206 (D): HA 4.605 4.605 4.967 -0.362 RESID 206 (D): C 175.608 175.608 176.687 -1.079 RESID 206 (D): CA 54.141 54.141 52.623 1.518 RESID 206 (D): CB 41.312 41.312 43.029 -1.717 RESID 206 (D): H 8.165 8.165 8.010 0.155 RESID 207 (D): N 115.430 115.430 121.214 -5.784 RESID 207 (D): HA 4.351 4.351 4.314 0.037 RESID 207 (D): C 176.230 176.230 177.015 -0.785 RESID 207 (D): CA 55.425 55.425 57.282 -1.857 RESID 207 (D): CB 40.016 40.016 40.869 -0.853 RESID 207 (D): H 8.868 8.868 8.850 0.018 RESID 208 (E): N 120.067 120.067 116.115 3.952 RESID 208 (E): HA 4.442 4.442 4.340 0.102 RESID 208 (E): C 177.522 177.522 176.417 1.105 RESID 208 (E): CA 55.984 55.984 56.336 -0.352 RESID 208 (E): CB 30.494 30.494 30.085 0.409 RESID 208 (E): H 8.776 8.776 8.280 0.496 RESID 209 (T): N 120.588 120.588 116.898 3.690 RESID 209 (T): HA 4.169 4.169 4.325 -0.156 RESID 209 (T): C 174.207 174.207 173.714 0.493 RESID 209 (T): CA 64.722 64.722 64.246 0.476 RESID 209 (T): CB 70.012 70.012 69.549 0.463 RESID 209 (T): H 7.725 7.725 7.481 0.244 RESID 210 (D): N 127.978 127.978 126.841 1.137 RESID 210 (D): HA 4.579 4.579 4.616 -0.037 RESID 210 (D): C 176.339 176.339 176.906 -0.567 RESID 210 (D): CA 54.042 54.042 54.586 -0.544 RESID 210 (D): CB 40.894 40.894 41.757 -0.863 RESID 210 (D): H 9.262 9.262 8.735 0.527 RESID 211 (M): N 125.896 125.896 127.017 -1.121 RESID 211 (M): HA 4.590 4.590 4.178 0.412 RESID 211 (M): C 180.433 180.433 176.783 3.650 RESID 211 (M): CA 55.460 55.460 58.647 -3.187 RESID 211 (M): CB 29.162 29.162 32.501 -3.339 RESID 211 (M): H 8.858 8.858 8.846 0.012 RESID 212 (A): N 126.374 126.374 121.507 4.867 RESID 212 (A): HA 4.276 4.276 3.999 0.277 RESID 212 (A): C 181.102 181.102 179.279 1.823 RESID 212 (A): CA 55.227 55.227 54.835 0.392 RESID 212 (A): CB 17.521 17.521 18.438 -0.917 RESID 212 (A): H 8.366 8.366 8.223 0.143 RESID 213 (Q): N 121.014 121.014 117.874 3.140 RESID 213 (Q): HA 3.923 3.923 3.957 -0.034 RESID 213 (Q): C 178.114 178.114 178.061 0.053 RESID 213 (Q): CA 58.183 58.183 58.502 -0.320 RESID 213 (Q): CB 28.279 28.279 28.053 0.226 RESID 213 (Q): H 7.855 7.855 8.907 -1.052 RESID 214 (L): N 121.166 121.166 122.059 -0.893 RESID 214 (L): HA 3.345 3.345 3.884 -0.539 RESID 214 (L): C 178.005 178.005 178.890 -0.885 RESID 214 (L): CA 60.252 60.252 58.671 1.581 RESID 214 (L): CB 42.517 42.517 41.500 1.017 RESID 214 (L): H 8.192 8.192 7.509 0.683 RESID 215 (E): N 118.687 118.687 119.074 -0.387 RESID 215 (E): HA 3.324 3.324 3.796 -0.472 RESID 215 (E): C 176.604 176.604 178.545 -1.941 RESID 215 (E): CA 60.127 60.127 59.471 0.656 RESID 215 (E): CB 28.297 28.297 29.718 -1.421 RESID 215 (E): H 7.902 7.902 8.255 -0.353 RESID 216 (A): N 120.792 120.792 121.816 -1.024 RESID 216 (A): HA 3.821 3.821 3.920 -0.099 RESID 216 (A): C 181.102 181.102 179.782 1.320 RESID 216 (A): CA 54.941 54.941 55.142 -0.201 RESID 216 (A): CB 17.449 17.449 18.024 -0.575 RESID 216 (A): H 7.763 7.763 8.340 -0.577 RESID 217 (C): N 116.592 116.592 117.167 -0.575 RESID 217 (C): HA 3.433 3.433 3.900 -0.467 RESID 217 (C): C 177.522 177.522 177.226 0.296 RESID 217 (C): CA 63.830 63.830 62.932 0.898 RESID 217 (C): CB 24.440 24.440 26.229 -1.789 RESID 217 (C): H 8.002 8.002 7.716 0.286 RESID 218 (V): N 121.495 121.495 120.482 1.013 RESID 218 (V): HA 3.171 3.171 3.962 -0.791 RESID 218 (V): C 175.732 175.732 178.116 -2.384 RESID 218 (V): CA 67.517 67.517 65.957 1.560 RESID 218 (V): CB 31.103 31.103 30.902 0.201 RESID 218 (V): H 7.537 7.537 7.428 0.109 RESID 219 (R): N 112.233 112.233 116.751 -4.518 RESID 219 (R): HA 2.754 2.754 3.826 -1.072 RESID 219 (R): C 176.308 176.308 176.774 -0.466 RESID 219 (R): CA 58.195 58.195 57.443 0.752 RESID 219 (R): CB 29.262 29.262 29.564 -0.302 RESID 219 (R): H 7.839 7.839 7.798 0.041 RESID 220 (S): N 114.342 114.342 113.310 1.032 RESID 220 (S): HA 4.347 4.347 4.489 -0.142 RESID 220 (S): C 174.752 174.752 174.350 0.402 RESID 220 (S): CA 59.704 59.704 59.036 0.668 RESID 220 (S): CB 63.381 63.381 63.859 -0.478 RESID 220 (S): H 7.469 7.469 7.690 -0.221 RESID 221 (I): N 125.718 125.718 124.086 1.632 RESID 221 (I): HA 4.038 4.038 4.099 -0.061 RESID 221 (I): C 175.405 175.405 175.221 0.184 RESID 221 (I): CA 63.541 63.541 62.232 1.309 RESID 221 (I): CB 38.013 38.013 37.588 0.425 RESID 221 (I): H 7.755 7.755 7.504 0.251 RESID 222 (Q): N 130.962 130.962 128.808 2.154 RESID 222 (Q): HA 4.899 4.899 4.644 0.255 RESID 222 (Q): C 174.549 174.549 174.348 0.201 RESID 222 (Q): CA 54.505 54.505 55.249 -0.744 RESID 222 (Q): CB 30.211 30.211 29.085 1.126 RESID 222 (Q): H 8.553 8.553 8.630 -0.077 RESID 223 (L): N 124.833 124.833 126.283 -1.450 RESID 223 (L): HA 4.599 4.599 4.633 -0.034 RESID 223 (L): C 175.919 175.919 176.054 -0.135 RESID 223 (L): CA 53.188 53.188 53.657 -0.469 RESID 223 (L): CB 45.993 45.993 45.003 0.990 RESID 223 (L): H 8.275 8.275 8.016 0.259 RESID 224 (D): N 123.048 123.048 123.941 -0.893 RESID 224 (D): HA 4.354 4.354 4.551 -0.197 RESID 224 (D): C 176.433 176.433 176.670 -0.237 RESID 224 (D): CA 55.873 55.873 55.463 0.410 RESID 224 (D): CB 40.390 40.390 40.838 -0.448 RESID 224 (D): H 8.545 8.545 8.641 -0.096 RESID 225 (G): N 111.619 111.619 111.415 0.204 RESID 225 (G): C 172.261 172.261 173.262 -1.001 RESID 225 (G): CA 45.500 45.500 44.890 0.610 RESID 225 (G): H 8.494 8.494 8.754 -0.260 RESID 226 (L): N 121.051 121.051 122.497 -1.446 RESID 226 (L): HA 4.896 4.896 5.017 -0.121 RESID 226 (L): C 175.483 175.483 175.056 0.427 RESID 226 (L): CA 53.933 53.933 53.868 0.065 RESID 226 (L): CB 45.396 45.396 41.472 3.924 RESID 226 (L): H 7.624 7.624 7.429 0.195 RESID 227 (V): N 127.451 127.451 126.395 1.056 RESID 227 (V): HA 4.372 4.372 4.212 0.160 RESID 227 (V): C 176.433 176.433 175.002 1.431 RESID 227 (V): CA 61.598 61.598 60.358 1.240 RESID 227 (V): CB 34.819 34.819 34.491 0.328 RESID 227 (V): H 8.509 8.509 8.979 -0.470 RESID 228 (W): N 129.260 129.260 126.759 2.501 RESID 228 (W): HA 4.707 4.707 5.008 -0.301 RESID 228 (W): C 177.117 177.117 176.392 0.725 RESID 228 (W): CA 58.314 58.314 57.100 1.214 RESID 228 (W): CB 31.472 31.472 30.423 1.049 RESID 228 (W): H 8.964 8.964 8.873 0.091 RESID 229 (G): N 114.266 114.266 109.974 4.292 RESID 229 (G): C 173.195 173.195 172.691 0.504 RESID 229 (G): CA 43.825 43.825 43.995 -0.170 RESID 229 (G): H 9.276 9.276 8.728 0.548 RESID 230 (A): N 126.413 126.413 122.848 3.565 RESID 230 (A): HA 4.461 4.461 4.606 -0.145 RESID 230 (A): C 176.697 176.697 176.420 0.277 RESID 230 (A): CA 52.641 52.641 51.918 0.723 RESID 230 (A): CB 20.193 20.193 20.060 0.133 RESID 230 (A): H 8.529 8.529 8.424 0.105 RESID 231 (S): N 112.657 112.657 115.260 -2.603 RESID 231 (S): HA 5.635 5.635 5.704 -0.069 RESID 231 (S): C 173.615 173.615 173.791 -0.176 RESID 231 (S): CA 56.365 56.365 56.782 -0.417 RESID 231 (S): CB 67.268 67.268 66.052 1.216 RESID 231 (S): H 8.749 8.749 8.346 0.403 RESID 232 (K): N 117.242 117.242 122.776 -5.534 RESID 232 (K): HA 4.560 4.560 4.841 -0.281 RESID 232 (K): C 173.989 173.989 174.388 -0.399 RESID 232 (K): CA 55.400 55.400 55.127 0.273 RESID 232 (K): CB 36.194 36.194 35.682 0.512 RESID 232 (K): H 8.878 8.878 9.064 -0.186 RESID 233 (L): N 121.600 121.600 119.723 1.877 RESID 233 (L): HA 5.335 5.335 5.399 -0.064 RESID 233 (L): C 177.491 177.491 175.759 1.732 RESID 233 (L): CA 53.444 53.444 53.053 0.391 RESID 233 (L): CB 42.834 42.834 43.206 -0.372 RESID 233 (L): H 8.563 8.563 8.586 -0.023 RESID 234 (V): N 124.838 124.838 125.282 -0.444 RESID 234 (V): HA 4.645 4.645 4.567 0.078 RESID 234 (V): C 173.901 173.901 174.138 -0.237 RESID 234 (V): CA 59.264 59.264 59.223 0.041 RESID 234 (V): CB 35.101 35.101 32.960 2.141 RESID 234 (V): H 8.943 8.943 9.023 -0.080 RESID 235 (P): HA 4.643 4.643 4.629 0.014 RESID 235 (P): C 177.132 177.132 176.392 0.740 RESID 235 (P): CA 63.699 63.699 63.055 0.644 RESID 235 (P): CB 32.533 32.533 32.027 0.506 RESID 236 (V): N 118.154 118.154 120.426 -2.272 RESID 236 (V): HA 4.445 4.445 4.613 -0.168 RESID 236 (V): C 175.577 175.577 175.309 0.268 RESID 236 (V): CA 61.591 61.591 60.964 0.627 RESID 236 (V): CB 32.572 32.572 32.404 0.168 RESID 236 (V): H 8.542 8.542 8.572 -0.030 RESID 237 (G): N 110.140 110.140 109.295 0.845 RESID 237 (G): C 174.020 174.020 173.124 0.896 RESID 237 (G): CA 45.031 45.031 45.793 -0.762 RESID 237 (G): H 7.768 7.768 7.344 0.424 RESID 238 (Y): HA 4.225 4.225 4.526 -0.301 RESID 238 (Y): C 176.091 176.091 176.361 -0.270 RESID 238 (Y): CA 59.020 59.020 60.139 -1.119 RESID 238 (Y): CB 35.844 35.844 38.860 -3.016 RESID 239 (G): N 107.953 107.953 103.609 4.344 RESID 239 (G): C 173.911 173.911 174.196 -0.285 RESID 239 (G): CA 45.713 45.713 45.000 0.713 RESID 239 (G): H 8.384 8.384 7.922 0.462 RESID 240 (I): N 120.226 120.226 124.023 -3.797 RESID 240 (I): HA 4.164 4.164 4.062 0.102 RESID 240 (I): C 175.701 175.701 174.413 1.288 RESID 240 (I): CA 60.632 60.632 60.617 0.015 RESID 240 (I): CB 38.904 38.904 35.827 3.077 RESID 240 (I): H 7.760 7.760 7.649 0.111 RESID 241 (R): N 126.823 126.823 126.679 0.144 RESID 241 (R): HA 5.014 5.014 4.915 0.099 RESID 241 (R): C 174.300 174.300 174.786 -0.486 RESID 241 (R): CA 54.670 54.670 54.619 0.051 RESID 241 (R): CB 32.922 32.922 34.646 -1.724 RESID 241 (R): H 8.808 8.808 8.024 0.784 RESID 242 (K): N 115.451 115.451 122.170 -6.719 RESID 242 (K): HA 4.826 4.826 4.752 0.074 RESID 242 (K): C 174.347 174.347 175.200 -0.853 RESID 242 (K): CA 53.377 53.377 54.352 -0.976 RESID 242 (K): CB 34.960 34.960 34.401 0.559 RESID 242 (K): H 8.706 8.706 8.947 -0.241 RESID 243 (L): N 122.960 122.960 126.379 -3.419 RESID 243 (L): HA 4.739 4.739 4.952 -0.213 RESID 243 (L): C 174.347 174.347 175.291 -0.944 RESID 243 (L): CA 54.009 54.009 53.724 0.285 RESID 243 (L): CB 44.167 44.167 42.602 1.565 RESID 243 (L): H 8.622 8.622 8.590 0.032 RESID 244 (Q): N 129.598 129.598 128.214 1.384 RESID 244 (Q): HA 5.954 5.954 5.029 0.925 RESID 244 (Q): C 174.985 174.985 174.215 0.770 RESID 244 (Q): CA 54.799 54.799 54.756 0.043 RESID 244 (Q): CB 32.411 32.411 31.137 1.274 RESID 244 (Q): H 9.210 9.210 9.264 -0.054 RESID 245 (I): N 125.882 125.882 127.639 -1.757 RESID 245 (I): HA 5.099 5.099 4.778 0.321 RESID 245 (I): C 171.419 171.419 173.202 -1.783 RESID 245 (I): CA 59.125 59.125 58.939 0.186 RESID 245 (I): CB 42.751 42.751 41.773 0.978 RESID 245 (I): H 9.487 9.487 9.292 0.195 RESID 246 (Q): N 128.336 128.336 130.222 -1.886 RESID 246 (Q): HA 5.480 5.480 5.040 0.440 RESID 246 (Q): C 175.561 175.561 174.925 0.636 RESID 246 (Q): CA 54.438 54.438 54.462 -0.023 RESID 246 (Q): CB 31.554 31.554 30.473 1.081 RESID 246 (Q): H 8.379 8.379 8.990 -0.611 RESID 247 (C): N 116.801 116.801 124.437 -7.636 RESID 247 (C): HA 5.114 5.114 5.367 -0.253 RESID 247 (C): C 172.075 172.075 173.183 -1.108 RESID 247 (C): CA 56.345 56.345 55.141 1.204 RESID 247 (C): CB 32.050 32.050 30.267 1.783 RESID 247 (C): H 9.249 9.249 9.153 0.096 RESID 248 (V): N 120.600 120.600 125.225 -4.625 RESID 248 (V): HA 5.026 5.026 5.085 -0.059 RESID 248 (V): C 176.256 176.256 175.146 1.110 RESID 248 (V): CA 61.248 61.248 60.940 0.308 RESID 248 (V): CB 34.444 34.444 32.864 1.580 RESID 248 (V): H 8.394 8.394 9.004 -0.610 RESID 249 (V): N 119.250 119.250 123.399 -4.149 RESID 249 (V): HA 5.631 5.631 5.082 0.549 RESID 249 (V): C 175.657 175.657 174.223 1.434 RESID 249 (V): CA 57.398 57.398 58.517 -1.119 RESID 249 (V): CB 35.514 35.514 34.895 0.619 RESID 249 (V): H 8.944 8.944 9.022 -0.078 RESID 250 (E): HA 4.708 4.708 4.898 -0.190 RESID 250 (E): C 176.890 176.890 176.689 0.201 RESID 250 (E): CA 55.195 55.195 54.333 0.862 RESID 250 (E): CB 29.683 29.683 30.878 -1.195 RESID 251 (D): N 127.976 127.976 129.311 -1.335 RESID 251 (D): HA 4.309 4.309 4.542 -0.233 RESID 251 (D): C 176.900 176.900 177.214 -0.314 RESID 251 (D): CA 57.111 57.111 57.469 -0.358 RESID 251 (D): CB 40.816 40.816 40.808 0.008 RESID 251 (D): H 8.357 8.357 8.663 -0.306 RESID 252 (D): N 115.190 115.190 117.878 -2.688 RESID 252 (D): HA 4.405 4.405 4.539 -0.134 RESID 252 (D): C 176.293 176.293 176.851 -0.558 RESID 252 (D): CA 55.525 55.525 56.404 -0.879 RESID 252 (D): CB 40.375 40.375 41.017 -0.642 RESID 252 (D): H 9.054 9.054 8.269 0.785 RESID 253 (K): N 117.202 117.202 116.883 0.319 RESID 253 (K): HA 4.423 4.423 4.465 -0.042 RESID 253 (K): C 176.510 176.510 176.592 -0.082 RESID 253 (K): CA 58.155 58.155 56.870 1.285 RESID 253 (K): CB 36.643 36.643 35.655 0.988 RESID 253 (K): H 7.920 7.920 7.816 0.104 RESID 254 (V): N 119.558 119.558 120.658 -1.100 RESID 254 (V): HA 4.205 4.205 4.211 -0.006 RESID 254 (V): C 173.398 173.398 174.661 -1.263 RESID 254 (V): CA 62.024 62.024 60.981 1.042 RESID 254 (V): CB 35.209 35.209 34.011 1.198 RESID 254 (V): H 7.850 7.850 8.333 -0.483 RESID 255 (G): N 111.966 111.966 111.937 0.029 RESID 255 (G): C 174.736 174.736 175.357 -0.621 RESID 255 (G): CA 43.332 43.332 43.709 -0.377 RESID 255 (G): H 7.421 7.421 8.459 -1.038 RESID 256 (T): N 111.192 111.192 113.526 -2.334 RESID 256 (T): HA 3.714 3.714 3.938 -0.224 RESID 256 (T): C 174.767 174.767 175.850 -1.083 RESID 256 (T): CA 65.953 65.953 64.942 1.011 RESID 256 (T): CB 67.216 67.216 68.781 -1.565 RESID 256 (T): H 8.683 8.683 8.520 0.163 RESID 257 (D): N 121.124 121.124 122.734 -1.610 RESID 257 (D): HA 4.351 4.351 4.320 0.031 RESID 257 (D): C 178.425 178.425 178.406 0.019 RESID 257 (D): CA 57.268 57.268 58.031 -0.763 RESID 257 (D): CB 39.437 39.437 40.228 -0.791 RESID 257 (D): H 8.517 8.517 8.525 -0.008 RESID 258 (L): N 123.141 123.141 118.037 5.104 RESID 258 (L): HA 4.270 4.270 4.118 0.152 RESID 258 (L): C 178.425 178.425 179.302 -0.877 RESID 258 (L): CA 57.470 57.470 57.853 -0.383 RESID 258 (L): CB 41.854 41.854 41.098 0.756 RESID 258 (L): H 7.607 7.607 7.622 -0.015 RESID 259 (L): N 117.391 117.391 116.608 0.783 RESID 259 (L): HA 3.896 3.896 4.145 -0.249 RESID 259 (L): C 178.456 178.456 178.816 -0.360 RESID 259 (L): CA 58.170 58.170 57.899 0.271 RESID 259 (L): CB 42.297 42.297 41.014 1.283 RESID 259 (L): H 7.468 7.468 7.376 0.092 RESID 260 (E): N 116.897 116.897 120.731 -3.834 RESID 260 (E): HA 3.723 3.723 3.991 -0.268 RESID 260 (E): C 179.172 179.172 179.434 -0.262 RESID 260 (E): CA 61.116 61.116 59.854 1.262 RESID 260 (E): CB 29.643 29.643 29.241 0.401 RESID 260 (E): H 8.263 8.263 8.400 -0.137 RESID 261 (E): N 120.890 120.890 119.930 0.960 RESID 261 (E): HA 3.897 3.897 4.024 -0.127 RESID 261 (E): C 178.773 178.773 179.056 -0.283 RESID 261 (E): CA 59.584 59.584 59.253 0.331 RESID 261 (E): CB 29.851 29.851 29.597 0.254 RESID 261 (E): H 8.040 8.040 8.571 -0.531 RESID 262 (E): N 116.104 116.104 118.845 -2.741 RESID 262 (E): HA 4.046 4.046 3.836 0.210 RESID 262 (E): C 178.814 178.814 178.841 -0.027 RESID 262 (E): CA 58.733 58.733 58.665 0.068 RESID 262 (E): CB 29.689 29.689 29.339 0.350 RESID 262 (E): H 8.415 8.415 7.648 0.767 RESID 263 (I): N 118.064 118.064 118.490 -0.426 RESID 263 (I): HA 4.014 4.014 3.716 0.298 RESID 263 (I): C 177.631 177.631 177.532 0.099 RESID 263 (I): CA 65.569 65.569 64.772 0.797 RESID 263 (I): CB 39.009 39.009 37.772 1.237 RESID 263 (I): H 8.261 8.261 8.227 0.034 RESID 264 (T): N 108.088 108.088 112.143 -4.055 RESID 264 (T): HA 3.740 3.740 4.126 -0.386 RESID 264 (T): C 176.044 176.044 175.375 0.669 RESID 264 (T): CA 65.209 65.209 65.049 0.160 RESID 264 (T): CB 69.049 69.049 68.601 0.448 RESID 264 (T): H 8.099 8.099 8.162 -0.063 RESID 265 (K): N 119.548 119.548 120.986 -1.438 RESID 265 (K): HA 4.169 4.169 4.154 0.015 RESID 265 (K): C 178.830 178.830 177.920 0.910 RESID 265 (K): CA 58.679 58.679 58.694 -0.014 RESID 265 (K): CB 32.065 32.065 32.225 -0.161 RESID 265 (K): H 7.062 7.062 7.091 -0.029 RESID 266 (F): N 121.515 121.515 117.910 3.605 RESID 266 (F): HA 5.099 5.099 4.760 0.339 RESID 266 (F): C 177.631 177.631 177.578 0.053 RESID 266 (F): CA 57.655 57.655 56.874 0.781 RESID 266 (F): CB 35.356 35.356 38.157 -2.801 RESID 266 (F): H 7.418 7.418 7.140 0.278 RESID 267 (E): N 122.420 122.420 119.610 2.810 RESID 267 (E): HA 4.509 4.509 4.213 0.296 RESID 267 (E): C 177.662 177.662 178.463 -0.801 RESID 267 (E): CA 58.743 58.743 58.919 -0.176 RESID 267 (E): CB 30.502 30.502 28.709 1.793 RESID 267 (E): H 8.042 8.042 7.897 0.145 RESID 268 (E): N 119.800 119.800 118.362 1.438 RESID 268 (E): HA 4.005 4.005 4.259 -0.254 RESID 268 (E): C 176.713 176.713 177.732 -1.019 RESID 268 (E): CA 58.770 58.770 58.649 0.121 RESID 268 (E): CB 28.755 28.755 29.270 -0.515 RESID 268 (E): H 9.408 9.408 7.999 1.409 RESID 269 (H): N 113.028 113.028 115.495 -2.467 RESID 269 (H): HA 5.117 5.117 5.013 0.104 RESID 269 (H): C 173.958 173.958 174.474 -0.516 RESID 269 (H): CA 57.551 57.551 57.114 0.437 RESID 269 (H): CB 35.223 35.223 33.197 2.026 RESID 269 (H): H 7.479 7.479 8.251 -0.772 RESID 270 (V): N 116.766 116.766 119.988 -3.222 RESID 270 (V): HA 3.596 3.596 4.094 -0.498 RESID 270 (V): C 173.273 173.273 175.386 -2.113 RESID 270 (V): CA 62.967 62.967 62.056 0.911 RESID 270 (V): CB 33.871 33.871 32.990 0.881 RESID 270 (V): H 8.107 8.107 8.121 -0.014 RESID 271 (Q): N 126.360 126.360 128.254 -1.894 RESID 271 (Q): HA 2.784 2.784 2.186 0.598 RESID 271 (Q): C 175.779 175.779 175.347 0.432 RESID 271 (Q): CA 56.392 56.392 57.266 -0.874 RESID 271 (Q): CB 28.853 28.853 29.064 -0.211 RESID 271 (Q): H 8.516 8.516 8.828 -0.312 RESID 272 (S): N 109.030 109.030 110.700 -1.670 RESID 272 (S): HA 4.405 4.405 4.608 -0.203 RESID 272 (S): C 171.294 171.294 172.302 -1.008 RESID 272 (S): CA 57.837 57.837 57.253 0.584 RESID 272 (S): CB 65.344 65.344 67.495 -2.151 RESID 272 (S): H 7.348 7.348 7.326 0.022 RESID 273 (V): N 119.322 119.322 122.959 -3.637 RESID 273 (V): HA 5.023 5.023 4.585 0.438 RESID 273 (V): C 172.977 172.977 175.074 -2.097 RESID 273 (V): CA 60.101 60.101 61.114 -1.013 RESID 273 (V): CB 35.269 35.269 31.962 3.308 RESID 273 (V): H 8.598 8.598 8.719 -0.121 RESID 274 (D): N 124.380 124.380 128.868 -4.488 RESID 274 (D): HA 5.090 5.090 4.891 0.199 RESID 274 (D): C 174.814 174.814 175.034 -0.220 RESID 274 (D): CA 52.566 52.566 53.182 -0.616 RESID 274 (D): CB 45.145 45.145 44.028 1.117 RESID 274 (D): H 8.906 8.906 8.513 0.393 RESID 275 (I): N 122.948 122.948 122.916 0.032 RESID 275 (I): HA 4.218 4.218 4.504 -0.286 RESID 275 (I): C 175.328 175.328 175.965 -0.637 RESID 275 (I): CA 60.650 60.650 58.995 1.655 RESID 275 (I): CB 36.145 36.145 36.317 -0.172 RESID 275 (I): H 8.912 8.912 8.711 0.201 RESID 276 (A): N 133.690 133.690 131.710 1.980 RESID 276 (A): HA 4.323 4.323 4.295 0.028 RESID 276 (A): C 177.974 177.974 176.879 1.095 RESID 276 (A): CA 53.568 53.568 53.322 0.247 RESID 276 (A): CB 19.325 19.325 20.063 -0.738 RESID 276 (A): H 9.008 9.008 8.985 0.023 RESID 277 (A): N 118.383 118.383 116.805 1.578 RESID 277 (A): HA 4.505 4.505 4.493 0.012 RESID 277 (A): C 174.892 174.892 174.238 0.654 RESID 277 (A): CA 52.726 52.726 51.892 0.834 RESID 277 (A): CB 21.783 21.783 20.706 1.077 RESID 277 (A): H 7.991 7.991 7.540 0.451 RESID 278 (F): N 122.104 122.104 121.600 0.504 RESID 278 (F): HA 5.132 5.132 4.807 0.325 RESID 278 (F): C 173.966 173.966 173.768 0.198 RESID 278 (F): CA 57.350 57.350 57.232 0.118 RESID 278 (F): CB 41.331 41.331 41.168 0.163 RESID 278 (F): H 8.426 8.426 8.615 -0.189 RESID 279 (N): N 123.277 123.277 126.825 -3.548 RESID 279 (N): HA 5.017 5.017 5.112 -0.095 RESID 279 (N): C 173.335 173.335 173.359 -0.024 RESID 279 (N): CA 52.589 52.589 51.825 0.764 RESID 279 (N): CB 42.676 42.676 41.804 0.872 RESID 279 (N): H 8.729 8.729 8.596 0.133 RESID 280 (K): N 123.692 123.692 121.663 2.029 RESID 280 (K): HA 4.551 4.551 4.661 -0.110 RESID 280 (K): C 176.417 176.417 175.646 0.771 RESID 280 (K): CA 56.797 56.797 55.579 1.218 RESID 280 (K): CB 32.487 32.487 33.661 -1.175 RESID 280 (K): H 8.636 8.636 8.387 0.249 N HA C CA CB H RESID 151 (G): 1.559 ----- -0.147 0.624 ----- 0.456 RESID 152 (S): -1.453 0.069 -0.597 -0.285 0.533 -0.221 RESID 153 (E): 0.034 -0.261 1.004 1.364 -0.536 0.792 RESID 154 (D): 2.018 -0.175 0.744 1.150 -0.992 -0.073 RESID 155 (D): 0.030 -0.174 0.947 0.715 -0.333 -0.182 RESID 156 (D): -3.520 -0.077 -0.141 1.571 -1.066 -0.154 RESID 157 (I): -1.524 0.069 0.726 0.081 1.626 -0.297 RESID 158 (D): -4.689 -0.116 1.479 0.211 -0.364 -0.008 RESID 159 (L): -1.886 -0.163 -0.448 0.887 -0.383 -0.056 RESID 160 (F): 3.369 0.549 0.154 -1.515 1.864 0.252 RESID 161 (G): 0.484 ----- 1.074 0.161 ----- -0.107 RESID 162 (S): -0.675 0.005 1.246 0.529 -0.659 0.166 RESID 163 (D): -0.205 0.042 0.703 0.470 0.124 0.123 RESID 164 (N): -4.477 -0.066 0.903 0.321 -0.303 -0.079 RESID 165 (E): -3.229 -0.128 0.169 0.990 -0.724 -0.308 RESID 166 (E): 1.578 -0.044 -0.098 -0.674 -0.473 0.245 RESID 167 (E): 1.859 -0.138 1.413 1.502 -0.396 0.102 RESID 168 (D): -1.766 0.077 -0.045 -0.020 0.155 -0.277 RESID 169 (K): -4.246 0.256 0.022 -1.548 -0.137 0.173 RESID 170 (E): 1.635 0.040 -0.234 -0.808 0.446 -0.123 RESID 171 (A): 2.228 0.103 0.381 -0.643 0.470 -0.889 RESID 172 (A): 0.818 0.140 -0.024 -0.343 0.234 0.427 RESID 173 (Q): 0.478 0.056 -0.257 -0.161 -0.114 0.211 RESID 174 (L): -0.178 0.173 0.179 -0.523 -0.006 -0.604 RESID 175 (R): 2.015 0.039 -0.131 -0.083 0.765 -0.545 RESID 176 (E): -1.438 0.020 0.491 -0.641 0.436 0.341 RESID 177 (E): 0.576 0.147 -0.199 -0.541 -0.069 0.310 RESID 178 (R): 0.522 0.024 -0.307 -0.441 -0.606 -0.025 RESID 179 (L): 0.855 0.083 0.047 -0.371 0.244 -0.033 RESID 180 (R): 1.449 0.157 -0.801 -1.535 0.202 -0.138 RESID 181 (Q): 0.133 0.117 -0.893 -1.112 1.137 -0.260 RESID 182 (Y): -0.833 0.294 -0.238 -1.156 0.127 -0.303 RESID 183 (A): 2.226 0.312 0.402 -0.746 0.773 -0.003 RESID 184 (E): -0.013 0.006 -0.787 0.417 0.476 0.239 RESID 185 (K): 2.811 -0.010 0.526 2.119 -0.493 0.536 RESID 186 (K): 2.414 0.799 0.777 0.605 0.628 0.232 RESID 187 (A): -2.152 -0.229 0.940 0.946 0.841 -0.452 RESID 188 (K): 1.198 0.368 1.026 -0.501 0.843 0.161 RESID 189 (K): 2.323 -0.056 0.281 0.618 -0.274 0.091 RESID 190 (P): ----- 0.008 0.756 0.088 0.432 ----- RESID 191 (A): -3.743 -0.283 0.978 0.959 -0.319 0.171 RESID 192 (L): -3.489 -0.109 0.444 0.521 -0.119 -0.323 RESID 193 (V): -3.860 -0.149 -0.483 -0.436 1.406 -0.332 RESID 194 (A): -2.399 -0.144 1.293 0.838 -1.240 -0.762 RESID 195 (K): 1.152 0.314 0.825 0.319 2.042 0.369 RESID 196 (S): -4.936 0.252 -0.840 0.510 0.216 -0.334 RESID 197 (S): -3.202 -0.274 0.994 -0.497 0.251 0.222 RESID 198 (I): -0.063 0.237 -1.292 0.681 1.148 -0.091 RESID 199 (L): 0.410 0.065 -0.386 -0.689 3.554 -0.323 RESID 200 (L): 1.148 -0.191 -0.872 0.622 -0.277 0.572 RESID 201 (D): 1.411 0.095 -0.377 -0.071 0.548 -0.218 RESID 202 (V): 3.196 0.462 -0.246 -0.911 0.734 0.757 RESID 203 (K): -1.003 0.118 -0.104 0.872 -1.862 0.716 RESID 204 (P): ----- 0.766 -0.079 -0.900 1.227 ----- RESID 205 (W): -4.743 -0.182 -0.395 0.799 0.724 -1.900 RESID 206 (D): -3.143 -0.362 -1.079 1.518 -1.717 0.155 RESID 207 (D): -5.784 0.037 -0.785 -1.857 -0.853 0.018 RESID 208 (E): 3.952 0.102 1.105 -0.352 0.409 0.496 RESID 209 (T): 3.690 -0.156 0.493 0.476 0.463 0.244 RESID 210 (D): 1.137 -0.037 -0.567 -0.544 -0.863 0.527 RESID 211 (M): -1.121 0.412 3.650 -3.187 -3.339 0.012 RESID 212 (A): 4.867 0.277 1.823 0.392 -0.917 0.143 RESID 213 (Q): 3.140 -0.034 0.053 -0.320 0.226 -1.052 RESID 214 (L): -0.893 -0.539 -0.885 1.581 1.017 0.683 RESID 215 (E): -0.387 -0.472 -1.941 0.656 -1.421 -0.353 RESID 216 (A): -1.024 -0.099 1.320 -0.201 -0.575 -0.577 RESID 217 (C): -0.575 -0.467 0.296 0.898 -1.789 0.286 RESID 218 (V): 1.013 -0.791 -2.384 1.560 0.201 0.109 RESID 219 (R): -4.518 -1.072 -0.466 0.752 -0.302 0.041 RESID 220 (S): 1.032 -0.142 0.402 0.668 -0.478 -0.221 RESID 221 (I): 1.632 -0.061 0.184 1.309 0.425 0.251 RESID 222 (Q): 2.154 0.255 0.201 -0.744 1.126 -0.077 RESID 223 (L): -1.450 -0.034 -0.135 -0.469 0.990 0.259 RESID 224 (D): -0.893 -0.197 -0.237 0.410 -0.448 -0.096 RESID 225 (G): 0.204 ----- -1.001 0.610 ----- -0.260 RESID 226 (L): -1.446 -0.121 0.427 0.065 3.924 0.195 RESID 227 (V): 1.056 0.160 1.431 1.240 0.328 -0.470 RESID 228 (W): 2.501 -0.301 0.725 1.214 1.049 0.091 RESID 229 (G): 4.292 ----- 0.504 -0.170 ----- 0.548 RESID 230 (A): 3.565 -0.145 0.277 0.723 0.133 0.105 RESID 231 (S): -2.603 -0.069 -0.176 -0.417 1.216 0.403 RESID 232 (K): -5.534 -0.281 -0.399 0.273 0.512 -0.186 RESID 233 (L): 1.877 -0.064 1.732 0.391 -0.372 -0.023 RESID 234 (V): -0.444 0.078 -0.237 0.041 2.141 -0.080 RESID 235 (P): ----- 0.014 0.740 0.644 0.506 ----- RESID 236 (V): -2.272 -0.168 0.268 0.627 0.168 -0.030 RESID 237 (G): 0.845 ----- 0.896 -0.762 ----- 0.424 RESID 238 (Y): ----- -0.301 -0.270 -1.119 -3.016 ----- RESID 239 (G): 4.344 ----- -0.285 0.713 ----- 0.462 RESID 240 (I): -3.797 0.102 1.288 0.015 3.077 0.111 RESID 241 (R): 0.144 0.099 -0.486 0.051 -1.724 0.784 RESID 242 (K): -6.719 0.074 -0.853 -0.976 0.559 -0.241 RESID 243 (L): -3.419 -0.213 -0.944 0.285 1.565 0.032 RESID 244 (Q): 1.384 0.925 0.770 0.043 1.274 -0.054 RESID 245 (I): -1.757 0.321 -1.783 0.186 0.978 0.195 RESID 246 (Q): -1.886 0.440 0.636 -0.023 1.081 -0.611 RESID 247 (C): -7.636 -0.253 -1.108 1.204 1.783 0.096 RESID 248 (V): -4.625 -0.059 1.110 0.308 1.580 -0.610 RESID 249 (V): -4.149 0.549 1.434 -1.119 0.619 -0.078 RESID 250 (E): ----- -0.190 0.201 0.862 -1.195 ----- RESID 251 (D): -1.335 -0.233 -0.314 -0.358 0.008 -0.306 RESID 252 (D): -2.688 -0.134 -0.558 -0.879 -0.642 0.785 RESID 253 (K): 0.319 -0.042 -0.082 1.285 0.988 0.104 RESID 254 (V): -1.100 -0.006 -1.263 1.042 1.198 -0.483 RESID 255 (G): 0.029 ----- -0.621 -0.377 ----- -1.038 RESID 256 (T): -2.334 -0.224 -1.083 1.011 -1.565 0.163 RESID 257 (D): -1.610 0.031 0.019 -0.763 -0.791 -0.008 RESID 258 (L): 5.104 0.152 -0.877 -0.383 0.756 -0.015 RESID 259 (L): 0.783 -0.249 -0.360 0.271 1.283 0.092 RESID 260 (E): -3.834 -0.268 -0.262 1.262 0.401 -0.137 RESID 261 (E): 0.960 -0.127 -0.283 0.331 0.254 -0.531 RESID 262 (E): -2.741 0.210 -0.027 0.068 0.350 0.767 RESID 263 (I): -0.426 0.298 0.099 0.797 1.237 0.034 RESID 264 (T): -4.055 -0.386 0.669 0.160 0.448 -0.063 RESID 265 (K): -1.438 0.015 0.910 -0.014 -0.161 -0.029 RESID 266 (F): 3.605 0.339 0.053 0.781 -2.801 0.278 RESID 267 (E): 2.810 0.296 -0.801 -0.176 1.793 0.145 RESID 268 (E): 1.438 -0.254 -1.019 0.121 -0.515 1.409 RESID 269 (H): -2.467 0.104 -0.516 0.437 2.026 -0.772 RESID 270 (V): -3.222 -0.498 -2.113 0.911 0.881 -0.014 RESID 271 (Q): -1.894 0.598 0.432 -0.874 -0.211 -0.312 RESID 272 (S): -1.670 -0.203 -1.008 0.584 -2.151 0.022 RESID 273 (V): -3.637 0.438 -2.097 -1.013 3.308 -0.121 RESID 274 (D): -4.488 0.199 -0.220 -0.616 1.117 0.393 RESID 275 (I): 0.032 -0.286 -0.637 1.655 -0.172 0.201 RESID 276 (A): 1.980 0.028 1.095 0.247 -0.738 0.023 RESID 277 (A): 1.578 0.012 0.654 0.834 1.077 0.451 RESID 278 (F): 0.504 0.325 0.198 0.118 0.163 -0.189 RESID 279 (N): -3.548 -0.095 -0.024 0.764 0.872 0.133 RESID 280 (K): 2.029 -0.110 0.771 1.218 -1.175 0.249 DATA CS_STAT_INFO N RMS: 2.689 ppm Count: 125 Average Difference: 0.515 +/- 2.650 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 138 Average Difference: -0.001 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.881 ppm Count: 131 Average Difference: -0.059 +/- 0.882 ppm DATA CS_STAT_INFO CA RMS: 0.852 ppm Count: 131 Average Difference: -0.159 +/- 0.840 ppm DATA CS_STAT_INFO CB RMS: 1.197 ppm Count: 124 Average Difference: -0.226 +/- 1.180 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 125 Average Difference: -0.009 +/- 0.425 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.487 4.487 4.544 -0.057 RESID 150 (P): C 177.579 177.579 176.326 1.253 RESID 150 (P): CA 63.584 63.584 62.065 1.519 RESID 150 (P): CB 32.169 32.169 30.697 1.472 RESID 151 (G): N 111.196 111.196 115.640 -4.444 RESID 151 (G): C 174.909 174.909 174.091 0.818 RESID 151 (G): CA 45.352 45.352 45.338 0.014 RESID 151 (G): H 8.773 8.773 9.131 -0.358 RESID 152 (S): N 115.921 115.921 112.964 2.957 RESID 152 (S): HA 4.517 4.517 4.509 0.008 RESID 152 (S): C 174.334 174.334 174.124 0.210 RESID 152 (S): CA 58.311 58.311 58.030 0.281 RESID 152 (S): CB 64.010 64.010 64.285 -0.275 RESID 152 (S): H 8.244 8.244 8.372 -0.128 RESID 153 (E): N 122.697 122.697 121.043 1.654 RESID 153 (E): HA 4.322 4.322 4.536 -0.214 RESID 153 (E): C 176.551 176.551 174.987 1.564 RESID 153 (E): CA 57.108 57.108 55.845 1.263 RESID 153 (E): CB 29.866 29.866 30.915 -1.049 RESID 153 (E): H 8.722 8.722 7.948 0.774 RESID 154 (D): N 120.310 120.310 120.956 -0.646 RESID 154 (D): HA 4.592 4.592 4.789 -0.197 RESID 154 (D): C 176.081 176.081 175.232 0.849 RESID 154 (D): CA 54.642 54.642 53.609 1.033 RESID 154 (D): CB 41.253 41.253 41.877 -0.624 RESID 154 (D): H 8.261 8.261 8.405 -0.144 RESID 155 (D): N 120.450 120.450 118.093 2.357 RESID 155 (D): HA 4.593 4.593 4.647 -0.054 RESID 155 (D): C 176.088 176.088 175.927 0.161 RESID 155 (D): CA 54.520 54.520 54.568 -0.048 RESID 155 (D): CB 41.095 41.095 42.307 -1.212 RESID 155 (D): H 8.160 8.160 8.282 -0.122 RESID 156 (D): N 120.662 120.662 123.528 -2.866 RESID 156 (D): HA 4.596 4.596 4.541 0.055 RESID 156 (D): C 176.305 176.305 176.903 -0.598 RESID 156 (D): CA 54.566 54.566 55.419 -0.853 RESID 156 (D): CB 41.200 41.200 41.222 -0.022 RESID 156 (D): H 8.282 8.282 8.627 -0.345 RESID 157 (I): N 120.543 120.543 121.606 -1.063 RESID 157 (I): HA 4.097 4.097 4.062 0.035 RESID 157 (I): C 175.969 175.969 174.793 1.176 RESID 157 (I): CA 61.583 61.583 61.048 0.534 RESID 157 (I): CB 39.023 39.023 37.538 1.485 RESID 157 (I): H 7.922 7.922 7.951 -0.029 RESID 158 (D): N 123.990 123.990 128.852 -4.862 RESID 158 (D): HA 4.595 4.595 4.825 -0.230 RESID 158 (D): C 176.416 176.416 175.528 0.888 RESID 158 (D): CA 54.353 54.353 54.040 0.313 RESID 158 (D): CB 41.060 41.060 41.869 -0.809 RESID 158 (D): H 8.370 8.370 8.246 0.124 RESID 159 (L): N 123.071 123.071 126.575 -3.504 RESID 159 (L): HA 4.192 4.192 4.569 -0.377 RESID 159 (L): C 177.491 177.491 176.454 1.037 RESID 159 (L): CA 55.597 55.597 54.311 1.286 RESID 159 (L): CB 41.930 41.930 43.440 -1.510 RESID 159 (L): H 8.100 8.100 8.256 -0.156 RESID 160 (F): N 119.602 119.602 118.786 0.816 RESID 160 (F): HA 4.624 4.624 4.245 0.379 RESID 160 (F): C 176.573 176.573 174.775 1.798 RESID 160 (F): CA 58.000 58.000 58.072 -0.072 RESID 160 (F): CB 39.456 39.456 38.011 1.445 RESID 160 (F): H 8.203 8.203 8.443 -0.240 RESID 161 (G): N 110.253 110.253 111.328 -1.075 RESID 161 (G): C 174.200 174.200 173.959 0.241 RESID 161 (G): CA 45.527 45.527 45.093 0.434 RESID 161 (G): H 8.252 8.252 8.405 -0.153 RESID 162 (S): N 115.670 115.670 115.547 0.123 RESID 162 (S): HA 4.517 4.517 4.748 -0.231 RESID 162 (S): C 174.334 174.334 173.210 1.124 RESID 162 (S): CA 58.337 58.337 58.351 -0.014 RESID 162 (S): CB 64.000 64.000 65.085 -1.085 RESID 162 (S): H 8.264 8.264 8.039 0.226 RESID 163 (D): N 122.200 122.200 123.403 -1.203 RESID 163 (D): HA 4.647 4.647 4.684 -0.037 RESID 163 (D): C 176.013 176.013 175.550 0.463 RESID 163 (D): CA 54.519 54.519 54.990 -0.471 RESID 163 (D): CB 41.059 41.059 42.197 -1.138 RESID 163 (D): H 8.506 8.506 8.418 0.088 RESID 164 (N): N 118.818 118.818 117.764 1.054 RESID 164 (N): HA 4.716 4.716 4.697 0.019 RESID 164 (N): C 175.342 175.342 173.352 1.990 RESID 164 (N): CA 53.462 53.462 53.822 -0.360 RESID 164 (N): CB 39.187 39.187 38.605 0.582 RESID 164 (N): H 8.341 8.341 8.010 0.331 RESID 165 (E): N 121.575 121.575 120.932 0.643 RESID 165 (E): HA 4.270 4.270 4.571 -0.301 RESID 165 (E): C 176.842 176.842 175.308 1.534 RESID 165 (E): CA 57.136 57.136 56.309 0.827 RESID 165 (E): CB 30.211 30.211 30.030 0.181 RESID 165 (E): H 8.458 8.458 8.216 0.242 RESID 166 (E): N 121.335 121.335 123.430 -2.095 RESID 166 (E): HA 4.256 4.256 4.527 -0.271 RESID 166 (E): C 176.842 176.842 175.509 1.333 RESID 166 (E): CA 57.100 57.100 55.713 1.387 RESID 166 (E): CB 30.236 30.236 31.020 -0.784 RESID 166 (E): H 8.410 8.410 8.358 0.052 RESID 167 (E): N 122.117 122.117 120.128 1.989 RESID 167 (E): HA 4.227 4.227 4.135 0.092 RESID 167 (E): C 176.573 176.573 175.460 1.113 RESID 167 (E): CA 57.020 57.020 56.686 0.334 RESID 167 (E): CB 30.528 30.528 29.075 1.453 RESID 167 (E): H 8.354 8.354 8.552 -0.198 RESID 168 (D): N 122.036 122.036 123.431 -1.395 RESID 168 (D): HA 4.628 4.628 4.623 0.005 RESID 168 (D): C 176.800 176.800 176.255 0.545 RESID 168 (D): CA 54.520 54.520 53.503 1.017 RESID 168 (D): CB 41.418 41.418 40.223 1.195 RESID 168 (D): H 8.383 8.383 8.812 -0.429 RESID 169 (K): N 123.209 123.209 121.060 2.149 RESID 169 (K): HA 4.146 4.146 4.183 -0.037 RESID 169 (K): C 178.320 178.320 177.774 0.546 RESID 169 (K): CA 58.378 58.378 57.956 0.422 RESID 169 (K): CB 32.556 32.556 32.865 -0.310 RESID 169 (K): H 8.409 8.409 7.929 0.480 RESID 170 (E): N 120.540 120.540 120.500 0.040 RESID 170 (E): HA 4.152 4.152 4.002 0.150 RESID 170 (E): C 178.163 178.163 178.564 -0.401 RESID 170 (E): CA 58.318 58.318 59.601 -1.283 RESID 170 (E): CB 29.525 29.525 29.170 0.355 RESID 170 (E): H 8.351 8.351 8.715 -0.364 RESID 171 (A): N 123.622 123.622 121.251 2.371 RESID 171 (A): HA 4.165 4.165 4.127 0.038 RESID 171 (A): C 180.021 180.021 179.385 0.636 RESID 171 (A): CA 54.356 54.356 54.873 -0.517 RESID 171 (A): CB 18.497 18.497 17.964 0.533 RESID 171 (A): H 8.124 8.124 8.350 -0.226 RESID 172 (A): N 121.918 121.918 120.550 1.368 RESID 172 (A): HA 4.105 4.105 3.945 0.160 RESID 172 (A): C 179.820 179.820 180.054 -0.234 RESID 172 (A): CA 54.824 54.824 55.002 -0.177 RESID 172 (A): CB 18.568 18.568 17.989 0.579 RESID 172 (A): H 8.252 8.252 8.178 0.074 RESID 173 (Q): N 118.383 118.383 118.236 0.147 RESID 173 (Q): HA 4.152 4.152 4.071 0.081 RESID 173 (Q): C 178.230 178.230 178.687 -0.457 RESID 173 (Q): CA 58.251 58.251 58.817 -0.566 RESID 173 (Q): CB 28.396 28.396 28.658 -0.262 RESID 173 (Q): H 8.105 8.105 8.251 -0.146 RESID 174 (L): N 121.050 121.050 120.827 0.223 RESID 174 (L): HA 4.204 4.204 3.962 0.242 RESID 174 (L): C 179.014 179.014 179.192 -0.178 RESID 174 (L): CA 57.313 57.313 58.043 -0.730 RESID 174 (L): CB 41.732 41.732 41.377 0.355 RESID 174 (L): H 7.919 7.919 8.518 -0.599 RESID 175 (R): N 120.404 120.404 118.709 1.695 RESID 175 (R): HA 4.051 4.051 3.944 0.107 RESID 175 (R): C 178.163 178.163 178.581 -0.418 RESID 175 (R): CA 59.182 59.182 58.959 0.223 RESID 175 (R): CB 30.196 30.196 29.324 0.872 RESID 175 (R): H 8.017 8.017 8.670 -0.653 RESID 176 (E): N 119.151 119.151 119.761 -0.610 RESID 176 (E): HA 4.065 4.065 4.028 0.037 RESID 176 (E): C 178.828 178.828 178.745 0.083 RESID 176 (E): CA 58.803 58.803 59.523 -0.720 RESID 176 (E): CB 29.940 29.940 29.508 0.432 RESID 176 (E): H 8.144 8.144 8.032 0.112 RESID 177 (E): N 120.445 120.445 119.799 0.646 RESID 177 (E): HA 4.139 4.139 4.029 0.110 RESID 177 (E): C 178.566 178.566 179.187 -0.621 RESID 177 (E): CA 58.903 58.903 59.188 -0.285 RESID 177 (E): CB 29.559 29.559 29.343 0.216 RESID 177 (E): H 8.156 8.156 8.363 -0.207 RESID 178 (R): N 120.130 120.130 118.952 1.178 RESID 178 (R): HA 4.126 4.126 4.135 -0.009 RESID 178 (R): C 178.656 178.656 179.219 -0.563 RESID 178 (R): CA 58.903 58.903 59.181 -0.278 RESID 178 (R): CB 29.559 29.559 30.214 -0.655 RESID 178 (R): H 8.158 8.158 8.050 0.108 RESID 179 (L): N 120.150 120.150 120.634 -0.484 RESID 179 (L): HA 4.193 4.193 3.968 0.225 RESID 179 (L): C 179.350 179.350 179.045 0.305 RESID 179 (L): CA 57.361 57.361 58.021 -0.660 RESID 179 (L): CB 41.831 41.831 41.339 0.492 RESID 179 (L): H 8.077 8.077 8.370 -0.293 RESID 180 (R): N 120.794 120.794 118.791 2.003 RESID 180 (R): HA 4.164 4.164 3.937 0.227 RESID 180 (R): C 178.202 178.202 179.135 -0.933 RESID 180 (R): CA 58.243 58.243 60.066 -1.823 RESID 180 (R): CB 30.176 30.176 30.077 0.099 RESID 180 (R): H 8.013 8.013 8.285 -0.272 RESID 181 (Q): N 119.140 119.140 118.395 0.745 RESID 181 (Q): HA 4.149 4.149 4.033 0.116 RESID 181 (Q): C 177.603 177.603 178.598 -0.995 RESID 181 (Q): CA 57.776 57.776 58.783 -1.007 RESID 181 (Q): CB 29.926 29.926 28.772 1.154 RESID 181 (Q): H 8.143 8.143 7.883 0.260 RESID 182 (Y): N 120.122 120.122 120.871 -0.749 RESID 182 (Y): HA 4.432 4.432 4.096 0.336 RESID 182 (Y): C 176.839 176.839 177.319 -0.480 RESID 182 (Y): CA 59.567 59.567 61.361 -1.794 RESID 182 (Y): CB 38.411 38.411 38.511 -0.100 RESID 182 (Y): H 8.099 8.099 8.315 -0.216 RESID 183 (A): N 123.102 123.102 119.702 3.400 RESID 183 (A): HA 4.145 4.145 4.160 -0.015 RESID 183 (A): C 179.059 179.059 178.369 0.690 RESID 183 (A): CA 53.922 53.922 54.878 -0.956 RESID 183 (A): CB 18.804 18.804 18.363 0.441 RESID 183 (A): H 8.037 8.037 8.111 -0.074 RESID 184 (E): N 119.151 119.151 117.384 1.767 RESID 184 (E): HA 4.136 4.136 4.186 -0.050 RESID 184 (E): C 177.626 177.626 178.337 -0.711 RESID 184 (E): CA 57.818 57.818 58.145 -0.327 RESID 184 (E): CB 30.045 30.045 29.437 0.608 RESID 184 (E): H 8.142 8.142 7.822 0.320 RESID 185 (K): N 120.890 120.890 116.703 4.187 RESID 185 (K): HA 4.171 4.171 4.243 -0.072 RESID 185 (K): C 177.470 177.470 177.709 -0.239 RESID 185 (K): CA 58.602 58.602 56.282 2.320 RESID 185 (K): CB 32.826 32.826 33.619 -0.793 RESID 185 (K): H 8.017 8.017 7.617 0.400 RESID 186 (K): N 120.890 120.890 118.579 2.311 RESID 186 (K): HA 4.191 4.191 3.879 0.312 RESID 186 (K): C 176.653 176.653 175.208 1.445 RESID 186 (K): CA 57.625 57.625 58.329 -0.704 RESID 186 (K): CB 32.767 32.767 31.459 1.308 RESID 186 (K): H 8.018 8.018 8.362 -0.344 RESID 187 (A): N 123.740 123.740 118.889 4.851 RESID 187 (A): HA 4.257 4.257 4.519 -0.262 RESID 187 (A): C 177.670 177.670 175.731 1.939 RESID 187 (A): CA 52.582 52.582 51.327 1.255 RESID 187 (A): CB 19.211 19.211 21.198 -1.987 RESID 187 (A): H 7.979 7.979 7.701 0.278 RESID 188 (K): N 120.535 120.535 120.319 0.216 RESID 188 (K): HA 4.283 4.283 4.244 0.039 RESID 188 (K): C 176.390 176.390 175.517 0.873 RESID 188 (K): CA 56.275 56.275 56.176 0.099 RESID 188 (K): CB 33.110 33.110 31.885 1.225 RESID 188 (K): H 8.086 8.086 8.494 -0.408 RESID 189 (K): N 124.424 124.424 126.134 -1.710 RESID 189 (K): HA 4.582 4.582 4.614 -0.032 RESID 189 (K): C 174.468 174.468 174.298 0.170 RESID 189 (K): CA 54.310 54.310 53.039 1.271 RESID 189 (K): CB 32.637 32.637 33.267 -0.631 RESID 189 (K): H 8.273 8.273 7.994 0.279 RESID 190 (P): HA 4.391 4.391 4.416 -0.025 RESID 190 (P): C 176.462 176.462 175.461 1.001 RESID 190 (P): CA 63.020 63.020 63.000 0.020 RESID 190 (P): CB 32.070 32.070 32.074 -0.004 RESID 191 (A): N 124.610 124.610 127.125 -2.515 RESID 191 (A): HA 4.287 4.287 4.268 0.019 RESID 191 (A): C 177.538 177.538 177.914 -0.376 RESID 191 (A): CA 52.358 52.358 52.399 -0.041 RESID 191 (A): CB 19.169 19.169 19.927 -0.757 RESID 191 (A): H 8.379 8.379 8.477 -0.098 RESID 192 (L): N 122.190 122.190 117.084 5.106 RESID 192 (L): HA 4.370 4.370 3.935 0.435 RESID 192 (L): C 176.946 176.946 176.441 0.505 RESID 192 (L): CA 54.925 54.925 57.136 -2.211 RESID 192 (L): CB 42.356 42.356 41.299 1.057 RESID 192 (L): H 8.213 8.213 8.293 -0.080 RESID 193 (V): N 122.217 122.217 118.719 3.498 RESID 193 (V): HA 4.118 4.118 4.371 -0.253 RESID 193 (V): C 175.141 175.141 174.800 0.341 RESID 193 (V): CA 61.616 61.616 60.886 0.730 RESID 193 (V): CB 33.329 33.329 34.645 -1.315 RESID 193 (V): H 8.098 8.098 7.644 0.454 RESID 194 (A): N 129.928 129.928 130.663 -0.735 RESID 194 (A): HA 4.387 4.387 4.389 -0.002 RESID 194 (A): C 177.149 177.149 176.007 1.142 RESID 194 (A): CA 52.611 52.611 52.378 0.233 RESID 194 (A): CB 19.156 19.156 19.735 -0.579 RESID 194 (A): H 8.462 8.462 9.493 -1.031 RESID 195 (K): N 123.735 123.735 122.348 1.387 RESID 195 (K): HA 5.477 5.477 5.423 0.054 RESID 195 (K): C 176.417 176.417 175.723 0.694 RESID 195 (K): CA 55.436 55.436 54.951 0.485 RESID 195 (K): CB 37.688 37.688 36.534 1.154 RESID 195 (K): H 8.657 8.657 8.400 0.257 RESID 196 (S): N 115.838 115.838 118.026 -2.188 RESID 196 (S): HA 5.108 5.108 4.814 0.294 RESID 196 (S): C 171.888 171.888 172.439 -0.551 RESID 196 (S): CA 58.247 58.247 57.700 0.547 RESID 196 (S): CB 65.725 65.725 66.608 -0.883 RESID 196 (S): H 8.857 8.857 9.214 -0.357 RESID 197 (S): N 118.057 118.057 120.235 -2.178 RESID 197 (S): HA 5.223 5.223 5.528 -0.305 RESID 197 (S): C 174.114 174.114 173.055 1.059 RESID 197 (S): CA 55.994 55.994 56.216 -0.222 RESID 197 (S): CB 64.110 64.110 63.675 0.435 RESID 197 (S): H 9.135 9.135 8.824 0.311 RESID 198 (I): N 127.665 127.665 127.809 -0.144 RESID 198 (I): HA 4.741 4.741 4.554 0.187 RESID 198 (I): C 173.818 173.818 175.103 -1.285 RESID 198 (I): CA 60.480 60.480 59.841 0.639 RESID 198 (I): CB 40.878 40.878 39.836 1.042 RESID 198 (I): H 9.031 9.031 8.968 0.063 RESID 199 (L): N 128.945 128.945 128.102 0.843 RESID 199 (L): HA 5.026 5.026 4.991 0.035 RESID 199 (L): C 175.234 175.234 175.654 -0.420 RESID 199 (L): CA 53.514 53.514 54.033 -0.519 RESID 199 (L): CB 45.520 45.520 42.402 3.118 RESID 199 (L): H 8.752 8.752 8.991 -0.239 RESID 200 (L): N 127.146 127.146 125.686 1.460 RESID 200 (L): HA 5.038 5.038 5.179 -0.141 RESID 200 (L): C 174.581 174.581 175.850 -1.269 RESID 200 (L): CA 54.232 54.232 53.812 0.420 RESID 200 (L): CB 44.702 44.702 43.856 0.846 RESID 200 (L): H 9.350 9.350 9.079 0.271 RESID 201 (D): N 121.528 121.528 123.285 -1.757 RESID 201 (D): HA 5.514 5.514 5.134 0.380 RESID 201 (D): C 175.779 175.779 175.553 0.226 RESID 201 (D): CA 52.503 52.503 52.757 -0.254 RESID 201 (D): CB 43.726 43.726 41.698 2.028 RESID 201 (D): H 8.972 8.972 9.209 -0.237 RESID 202 (V): N 125.557 125.557 123.983 1.574 RESID 202 (V): HA 4.536 4.536 4.197 0.339 RESID 202 (V): C 174.736 174.736 174.855 -0.119 RESID 202 (V): CA 61.286 61.286 61.120 0.166 RESID 202 (V): CB 32.529 32.529 31.260 1.269 RESID 202 (V): H 9.815 9.815 9.091 0.724 RESID 203 (K): N 128.321 128.321 129.650 -1.329 RESID 203 (K): HA 4.818 4.818 4.710 0.108 RESID 203 (K): C 174.191 174.191 174.253 -0.062 RESID 203 (K): CA 53.757 53.757 52.782 0.975 RESID 203 (K): CB 32.670 32.670 34.443 -1.773 RESID 203 (K): H 8.752 8.752 8.465 0.287 RESID 204 (P): HA 5.454 5.454 4.884 0.570 RESID 204 (P): C 176.677 176.677 176.937 -0.260 RESID 204 (P): CA 61.390 61.390 62.460 -1.070 RESID 204 (P): CB 33.920 33.920 32.495 1.425 RESID 205 (W): N 117.327 117.327 121.024 -3.697 RESID 205 (W): HA 4.269 4.269 4.435 -0.166 RESID 205 (W): C 176.697 176.697 176.796 -0.099 RESID 205 (W): CA 60.695 60.695 59.686 1.009 RESID 205 (W): CB 30.586 30.586 29.987 0.599 RESID 205 (W): H 6.870 6.870 8.356 -1.486 RESID 206 (D): N 113.231 113.231 116.991 -3.760 RESID 206 (D): HA 4.605 4.605 4.886 -0.281 RESID 206 (D): C 175.608 175.608 176.296 -0.688 RESID 206 (D): CA 54.141 54.141 52.617 1.524 RESID 206 (D): CB 41.312 41.312 43.179 -1.867 RESID 206 (D): H 8.165 8.165 7.750 0.415 RESID 207 (D): N 115.430 115.430 121.314 -5.884 RESID 207 (D): HA 4.351 4.351 4.451 -0.100 RESID 207 (D): C 176.230 176.230 176.788 -0.558 RESID 207 (D): CA 55.425 55.425 56.843 -1.418 RESID 207 (D): CB 40.016 40.016 40.854 -0.838 RESID 207 (D): H 8.868 8.868 8.887 -0.019 RESID 208 (E): N 120.067 120.067 116.121 3.946 RESID 208 (E): HA 4.442 4.442 4.343 0.099 RESID 208 (E): C 177.522 177.522 176.611 0.911 RESID 208 (E): CA 55.984 55.984 56.803 -0.819 RESID 208 (E): CB 30.494 30.494 30.137 0.357 RESID 208 (E): H 8.776 8.776 8.580 0.196 RESID 209 (T): N 120.588 120.588 117.398 3.190 RESID 209 (T): HA 4.169 4.169 4.301 -0.132 RESID 209 (T): C 174.207 174.207 174.023 0.184 RESID 209 (T): CA 64.722 64.722 63.593 1.129 RESID 209 (T): CB 70.012 70.012 69.281 0.730 RESID 209 (T): H 7.725 7.725 7.424 0.301 RESID 210 (D): N 127.978 127.978 127.627 0.351 RESID 210 (D): HA 4.579 4.579 4.567 0.012 RESID 210 (D): C 176.339 176.339 177.376 -1.037 RESID 210 (D): CA 54.042 54.042 54.451 -0.409 RESID 210 (D): CB 40.894 40.894 42.158 -1.264 RESID 210 (D): H 9.262 9.262 8.553 0.709 RESID 211 (M): N 125.896 125.896 127.255 -1.359 RESID 211 (M): HA 4.590 4.590 4.124 0.466 RESID 211 (M): C 180.433 180.433 176.746 3.687 RESID 211 (M): CA 55.460 55.460 58.972 -3.512 RESID 211 (M): CB 29.162 29.162 32.443 -3.281 RESID 211 (M): H 8.858 8.858 8.857 0.001 RESID 212 (A): N 126.374 126.374 119.745 6.629 RESID 212 (A): HA 4.276 4.276 3.994 0.282 RESID 212 (A): C 181.102 181.102 179.142 1.960 RESID 212 (A): CA 55.227 55.227 54.839 0.388 RESID 212 (A): CB 17.521 17.521 18.225 -0.704 RESID 212 (A): H 8.366 8.366 8.342 0.024 RESID 213 (Q): N 121.014 121.014 118.514 2.500 RESID 213 (Q): HA 3.923 3.923 4.023 -0.100 RESID 213 (Q): C 178.114 178.114 178.059 0.055 RESID 213 (Q): CA 58.183 58.183 57.987 0.196 RESID 213 (Q): CB 28.279 28.279 27.747 0.532 RESID 213 (Q): H 7.855 7.855 8.316 -0.461 RESID 214 (L): N 121.166 121.166 122.468 -1.302 RESID 214 (L): HA 3.345 3.345 3.840 -0.495 RESID 214 (L): C 178.005 178.005 178.836 -0.831 RESID 214 (L): CA 60.252 60.252 58.865 1.387 RESID 214 (L): CB 42.517 42.517 41.432 1.085 RESID 214 (L): H 8.192 8.192 7.656 0.536 RESID 215 (E): N 118.687 118.687 119.500 -0.813 RESID 215 (E): HA 3.324 3.324 3.834 -0.510 RESID 215 (E): C 176.604 176.604 178.607 -2.003 RESID 215 (E): CA 60.127 60.127 59.630 0.497 RESID 215 (E): CB 28.297 28.297 29.623 -1.326 RESID 215 (E): H 7.902 7.902 8.378 -0.476 RESID 216 (A): N 120.792 120.792 121.863 -1.071 RESID 216 (A): HA 3.821 3.821 3.892 -0.071 RESID 216 (A): C 181.102 181.102 179.714 1.388 RESID 216 (A): CA 54.941 54.941 55.066 -0.125 RESID 216 (A): CB 17.449 17.449 18.150 -0.701 RESID 216 (A): H 7.763 7.763 8.084 -0.321 RESID 217 (C): N 116.592 116.592 116.536 0.056 RESID 217 (C): HA 3.433 3.433 3.806 -0.373 RESID 217 (C): C 177.522 177.522 177.262 0.260 RESID 217 (C): CA 63.830 63.830 63.012 0.818 RESID 217 (C): CB 24.440 24.440 26.401 -1.961 RESID 217 (C): H 8.002 8.002 7.623 0.379 RESID 218 (V): N 121.495 121.495 120.404 1.091 RESID 218 (V): HA 3.171 3.171 3.800 -0.629 RESID 218 (V): C 175.732 175.732 178.302 -2.570 RESID 218 (V): CA 67.517 67.517 66.142 1.375 RESID 218 (V): CB 31.103 31.103 30.848 0.255 RESID 218 (V): H 7.537 7.537 8.162 -0.625 RESID 219 (R): N 112.233 112.233 115.779 -3.546 RESID 219 (R): HA 2.754 2.754 3.391 -0.637 RESID 219 (R): C 176.308 176.308 176.533 -0.225 RESID 219 (R): CA 58.195 58.195 57.583 0.612 RESID 219 (R): CB 29.262 29.262 29.767 -0.505 RESID 219 (R): H 7.839 7.839 8.222 -0.383 RESID 220 (S): N 114.342 114.342 112.036 2.306 RESID 220 (S): HA 4.347 4.347 4.531 -0.184 RESID 220 (S): C 174.752 174.752 174.629 0.123 RESID 220 (S): CA 59.704 59.704 57.634 2.070 RESID 220 (S): CB 63.381 63.381 63.921 -0.540 RESID 220 (S): H 7.469 7.469 7.576 -0.107 RESID 221 (I): N 125.718 125.718 125.533 0.185 RESID 221 (I): HA 4.038 4.038 4.182 -0.144 RESID 221 (I): C 175.405 175.405 174.983 0.422 RESID 221 (I): CA 63.541 63.541 62.138 1.403 RESID 221 (I): CB 38.013 38.013 37.309 0.703 RESID 221 (I): H 7.755 7.755 7.533 0.222 RESID 222 (Q): N 130.962 130.962 128.608 2.354 RESID 222 (Q): HA 4.899 4.899 4.699 0.200 RESID 222 (Q): C 174.549 174.549 174.334 0.215 RESID 222 (Q): CA 54.505 54.505 55.262 -0.757 RESID 222 (Q): CB 30.211 30.211 30.148 0.063 RESID 222 (Q): H 8.553 8.553 8.569 -0.016 RESID 223 (L): N 124.833 124.833 126.835 -2.002 RESID 223 (L): HA 4.599 4.599 4.704 -0.105 RESID 223 (L): C 175.919 175.919 175.819 0.100 RESID 223 (L): CA 53.188 53.188 53.450 -0.262 RESID 223 (L): CB 45.993 45.993 45.841 0.152 RESID 223 (L): H 8.275 8.275 8.482 -0.207 RESID 224 (D): N 123.048 123.048 123.522 -0.474 RESID 224 (D): HA 4.354 4.354 4.544 -0.190 RESID 224 (D): C 176.433 176.433 176.667 -0.234 RESID 224 (D): CA 55.873 55.873 55.526 0.346 RESID 224 (D): CB 40.390 40.390 41.125 -0.735 RESID 224 (D): H 8.545 8.545 8.666 -0.121 RESID 225 (G): N 111.619 111.619 111.473 0.146 RESID 225 (G): C 172.261 172.261 173.130 -0.869 RESID 225 (G): CA 45.500 45.500 44.922 0.578 RESID 225 (G): H 8.494 8.494 8.772 -0.278 RESID 226 (L): N 121.051 121.051 122.251 -1.200 RESID 226 (L): HA 4.896 4.896 5.072 -0.176 RESID 226 (L): C 175.483 175.483 174.649 0.834 RESID 226 (L): CA 53.933 53.933 53.871 0.062 RESID 226 (L): CB 45.396 45.396 42.178 3.218 RESID 226 (L): H 7.624 7.624 7.478 0.146 RESID 227 (V): N 127.451 127.451 124.974 2.477 RESID 227 (V): HA 4.372 4.372 4.104 0.268 RESID 227 (V): C 176.433 176.433 174.854 1.579 RESID 227 (V): CA 61.598 61.598 59.881 1.717 RESID 227 (V): CB 34.819 34.819 35.011 -0.192 RESID 227 (V): H 8.509 8.509 8.923 -0.414 RESID 228 (W): N 129.260 129.260 124.696 4.564 RESID 228 (W): HA 4.707 4.707 4.871 -0.164 RESID 228 (W): C 177.117 177.117 175.755 1.362 RESID 228 (W): CA 58.314 58.314 56.724 1.590 RESID 228 (W): CB 31.472 31.472 32.186 -0.714 RESID 228 (W): H 8.964 8.964 8.615 0.349 RESID 229 (G): N 114.266 114.266 110.215 4.051 RESID 229 (G): C 173.195 173.195 173.127 0.068 RESID 229 (G): CA 43.825 43.825 44.596 -0.771 RESID 229 (G): H 9.276 9.276 8.952 0.324 RESID 230 (A): N 126.413 126.413 123.673 2.740 RESID 230 (A): HA 4.461 4.461 4.623 -0.162 RESID 230 (A): C 176.697 176.697 176.481 0.216 RESID 230 (A): CA 52.641 52.641 51.814 0.827 RESID 230 (A): CB 20.193 20.193 20.138 0.055 RESID 230 (A): H 8.529 8.529 7.997 0.532 RESID 231 (S): N 112.657 112.657 117.711 -5.054 RESID 231 (S): HA 5.635 5.635 5.414 0.221 RESID 231 (S): C 173.615 173.615 173.733 -0.118 RESID 231 (S): CA 56.365 56.365 57.264 -0.899 RESID 231 (S): CB 67.268 67.268 64.959 2.309 RESID 231 (S): H 8.749 8.749 8.538 0.211 RESID 232 (K): N 117.242 117.242 123.060 -5.818 RESID 232 (K): HA 4.560 4.560 4.761 -0.201 RESID 232 (K): C 173.989 173.989 174.765 -0.776 RESID 232 (K): CA 55.400 55.400 54.813 0.587 RESID 232 (K): CB 36.194 36.194 35.529 0.665 RESID 232 (K): H 8.878 8.878 9.058 -0.180 RESID 233 (L): N 121.600 121.600 122.011 -0.411 RESID 233 (L): HA 5.335 5.335 5.216 0.119 RESID 233 (L): C 177.491 177.491 176.414 1.077 RESID 233 (L): CA 53.444 53.444 54.132 -0.688 RESID 233 (L): CB 42.834 42.834 42.103 0.731 RESID 233 (L): H 8.563 8.563 8.694 -0.131 RESID 234 (V): N 124.838 124.838 125.736 -0.898 RESID 234 (V): HA 4.645 4.645 4.513 0.132 RESID 234 (V): C 173.901 173.901 174.280 -0.379 RESID 234 (V): CA 59.264 59.264 59.154 0.110 RESID 234 (V): CB 35.101 35.101 33.166 1.935 RESID 234 (V): H 8.943 8.943 9.118 -0.175 RESID 235 (P): HA 4.643 4.643 4.324 0.320 RESID 235 (P): C 177.132 177.132 176.261 0.871 RESID 235 (P): CA 63.699 63.699 63.671 0.028 RESID 235 (P): CB 32.533 32.533 31.805 0.728 RESID 236 (V): N 118.154 118.154 122.430 -4.276 RESID 236 (V): HA 4.445 4.445 4.551 -0.106 RESID 236 (V): C 175.577 175.577 176.175 -0.598 RESID 236 (V): CA 61.591 61.591 62.007 -0.416 RESID 236 (V): CB 32.572 32.572 32.937 -0.365 RESID 236 (V): H 8.542 8.542 8.235 0.307 RESID 237 (G): N 110.140 110.140 109.144 0.996 RESID 237 (G): C 174.020 174.020 174.065 -0.045 RESID 237 (G): CA 45.031 45.031 44.356 0.675 RESID 237 (G): H 7.768 7.768 7.831 -0.063 RESID 238 (Y): HA 4.225 4.225 4.533 -0.308 RESID 238 (Y): C 176.091 176.091 177.071 -0.980 RESID 238 (Y): CA 59.020 59.020 60.226 -1.206 RESID 238 (Y): CB 35.844 35.844 38.969 -3.125 RESID 239 (G): N 107.953 107.953 104.417 3.536 RESID 239 (G): C 173.911 173.911 174.177 -0.266 RESID 239 (G): CA 45.713 45.713 44.954 0.759 RESID 239 (G): H 8.384 8.384 7.917 0.467 RESID 240 (I): N 120.226 120.226 123.896 -3.670 RESID 240 (I): HA 4.164 4.164 3.990 0.174 RESID 240 (I): C 175.701 175.701 174.373 1.328 RESID 240 (I): CA 60.632 60.632 61.827 -1.195 RESID 240 (I): CB 38.904 38.904 37.170 1.734 RESID 240 (I): H 7.760 7.760 7.643 0.117 RESID 241 (R): N 126.823 126.823 127.789 -0.966 RESID 241 (R): HA 5.014 5.014 4.864 0.150 RESID 241 (R): C 174.300 174.300 175.011 -0.711 RESID 241 (R): CA 54.670 54.670 54.544 0.126 RESID 241 (R): CB 32.922 32.922 33.514 -0.592 RESID 241 (R): H 8.808 8.808 8.133 0.675 RESID 242 (K): N 115.451 115.451 121.294 -5.843 RESID 242 (K): HA 4.826 4.826 4.623 0.203 RESID 242 (K): C 174.347 174.347 174.715 -0.368 RESID 242 (K): CA 53.377 53.377 54.605 -1.228 RESID 242 (K): CB 34.960 34.960 35.459 -0.499 RESID 242 (K): H 8.706 8.706 8.936 -0.230 RESID 243 (L): N 122.960 122.960 124.196 -1.236 RESID 243 (L): HA 4.739 4.739 4.947 -0.208 RESID 243 (L): C 174.347 174.347 174.946 -0.599 RESID 243 (L): CA 54.009 54.009 53.228 0.781 RESID 243 (L): CB 44.167 44.167 43.192 0.975 RESID 243 (L): H 8.622 8.622 8.872 -0.250 RESID 244 (Q): N 129.598 129.598 128.193 1.405 RESID 244 (Q): HA 5.954 5.954 5.072 0.882 RESID 244 (Q): C 174.985 174.985 174.247 0.738 RESID 244 (Q): CA 54.799 54.799 54.644 0.155 RESID 244 (Q): CB 32.411 32.411 30.863 1.548 RESID 244 (Q): H 9.210 9.210 9.156 0.054 RESID 245 (I): N 125.882 125.882 127.535 -1.653 RESID 245 (I): HA 5.099 5.099 4.855 0.244 RESID 245 (I): C 171.419 171.419 173.376 -1.957 RESID 245 (I): CA 59.125 59.125 58.954 0.171 RESID 245 (I): CB 42.751 42.751 41.721 1.030 RESID 245 (I): H 9.487 9.487 9.247 0.240 RESID 246 (Q): N 128.336 128.336 130.584 -2.248 RESID 246 (Q): HA 5.480 5.480 5.010 0.470 RESID 246 (Q): C 175.561 175.561 174.774 0.787 RESID 246 (Q): CA 54.438 54.438 54.036 0.402 RESID 246 (Q): CB 31.554 31.554 30.058 1.496 RESID 246 (Q): H 8.379 8.379 9.093 -0.714 RESID 247 (C): N 116.801 116.801 123.682 -6.881 RESID 247 (C): HA 5.114 5.114 5.340 -0.226 RESID 247 (C): C 172.075 172.075 172.959 -0.884 RESID 247 (C): CA 56.345 56.345 55.273 1.072 RESID 247 (C): CB 32.050 32.050 31.156 0.894 RESID 247 (C): H 9.249 9.249 9.103 0.146 RESID 248 (V): N 120.600 120.600 122.993 -2.393 RESID 248 (V): HA 5.026 5.026 5.148 -0.122 RESID 248 (V): C 176.256 176.256 175.349 0.907 RESID 248 (V): CA 61.248 61.248 60.681 0.567 RESID 248 (V): CB 34.444 34.444 33.436 1.008 RESID 248 (V): H 8.394 8.394 8.868 -0.474 RESID 249 (V): N 119.250 119.250 122.772 -3.522 RESID 249 (V): HA 5.631 5.631 5.253 0.378 RESID 249 (V): C 175.657 175.657 175.059 0.598 RESID 249 (V): CA 57.398 57.398 58.223 -0.825 RESID 249 (V): CB 35.514 35.514 34.437 1.077 RESID 249 (V): H 8.944 8.944 9.032 -0.088 RESID 250 (E): HA 4.708 4.708 4.736 -0.028 RESID 250 (E): C 176.890 176.890 176.947 -0.057 RESID 250 (E): CA 55.195 55.195 54.882 0.313 RESID 250 (E): CB 29.683 29.683 28.824 0.859 RESID 251 (D): N 127.976 127.976 126.543 1.433 RESID 251 (D): HA 4.309 4.309 4.480 -0.171 RESID 251 (D): C 176.900 176.900 176.659 0.241 RESID 251 (D): CA 57.111 57.111 57.531 -0.420 RESID 251 (D): CB 40.816 40.816 40.722 0.094 RESID 251 (D): H 8.357 8.357 8.489 -0.132 RESID 252 (D): N 115.190 115.190 117.386 -2.196 RESID 252 (D): HA 4.405 4.405 4.504 -0.099 RESID 252 (D): C 176.293 176.293 177.144 -0.851 RESID 252 (D): CA 55.525 55.525 55.881 -0.356 RESID 252 (D): CB 40.375 40.375 41.300 -0.925 RESID 252 (D): H 9.054 9.054 7.974 1.080 RESID 253 (K): N 117.202 117.202 118.083 -0.881 RESID 253 (K): HA 4.423 4.423 4.451 -0.028 RESID 253 (K): C 176.510 176.510 177.008 -0.498 RESID 253 (K): CA 58.155 58.155 57.181 0.973 RESID 253 (K): CB 36.643 36.643 34.985 1.658 RESID 253 (K): H 7.920 7.920 7.853 0.067 RESID 254 (V): N 119.558 119.558 120.729 -1.171 RESID 254 (V): HA 4.205 4.205 4.200 0.005 RESID 254 (V): C 173.398 173.398 174.792 -1.394 RESID 254 (V): CA 62.024 62.024 60.972 1.052 RESID 254 (V): CB 35.209 35.209 33.469 1.740 RESID 254 (V): H 7.850 7.850 8.354 -0.504 RESID 255 (G): N 111.966 111.966 112.559 -0.593 RESID 255 (G): C 174.736 174.736 175.397 -0.661 RESID 255 (G): CA 43.332 43.332 43.806 -0.474 RESID 255 (G): H 7.421 7.421 8.517 -1.096 RESID 256 (T): N 111.192 111.192 112.786 -1.594 RESID 256 (T): HA 3.714 3.714 3.985 -0.271 RESID 256 (T): C 174.767 174.767 175.734 -0.967 RESID 256 (T): CA 65.953 65.953 64.832 1.122 RESID 256 (T): CB 67.216 67.216 68.638 -1.422 RESID 256 (T): H 8.683 8.683 8.719 -0.036 RESID 257 (D): N 121.124 121.124 122.143 -1.019 RESID 257 (D): HA 4.351 4.351 4.389 -0.038 RESID 257 (D): C 178.425 178.425 178.591 -0.166 RESID 257 (D): CA 57.268 57.268 57.545 -0.278 RESID 257 (D): CB 39.437 39.437 40.303 -0.866 RESID 257 (D): H 8.517 8.517 8.625 -0.108 RESID 258 (L): N 123.141 123.141 118.926 4.215 RESID 258 (L): HA 4.270 4.270 4.128 0.142 RESID 258 (L): C 178.425 178.425 178.808 -0.383 RESID 258 (L): CA 57.470 57.470 58.214 -0.744 RESID 258 (L): CB 41.854 41.854 40.700 1.154 RESID 258 (L): H 7.607 7.607 7.481 0.126 RESID 259 (L): N 117.391 117.391 117.263 0.128 RESID 259 (L): HA 3.896 3.896 4.100 -0.204 RESID 259 (L): C 178.456 178.456 179.028 -0.572 RESID 259 (L): CA 58.170 58.170 57.856 0.314 RESID 259 (L): CB 42.297 42.297 40.889 1.408 RESID 259 (L): H 7.468 7.468 7.442 0.026 RESID 260 (E): N 116.897 116.897 120.159 -3.262 RESID 260 (E): HA 3.723 3.723 3.935 -0.212 RESID 260 (E): C 179.172 179.172 179.067 0.105 RESID 260 (E): CA 61.116 61.116 59.913 1.203 RESID 260 (E): CB 29.643 29.643 29.191 0.452 RESID 260 (E): H 8.263 8.263 8.853 -0.590 RESID 261 (E): N 120.890 120.890 120.616 0.274 RESID 261 (E): HA 3.897 3.897 4.022 -0.125 RESID 261 (E): C 178.773 178.773 178.959 -0.186 RESID 261 (E): CA 59.584 59.584 59.245 0.339 RESID 261 (E): CB 29.851 29.851 29.737 0.114 RESID 261 (E): H 8.040 8.040 7.924 0.116 RESID 262 (E): N 116.104 116.104 118.682 -2.578 RESID 262 (E): HA 4.046 4.046 3.931 0.115 RESID 262 (E): C 178.814 178.814 179.314 -0.500 RESID 262 (E): CA 58.733 58.733 58.918 -0.185 RESID 262 (E): CB 29.689 29.689 29.500 0.189 RESID 262 (E): H 8.415 8.415 8.157 0.258 RESID 263 (I): N 118.064 118.064 118.272 -0.208 RESID 263 (I): HA 4.014 4.014 4.023 -0.009 RESID 263 (I): C 177.631 177.631 177.623 0.008 RESID 263 (I): CA 65.569 65.569 64.656 0.913 RESID 263 (I): CB 39.009 39.009 37.827 1.182 RESID 263 (I): H 8.261 8.261 8.334 -0.073 RESID 264 (T): N 108.088 108.088 111.258 -3.170 RESID 264 (T): HA 3.740 3.740 4.168 -0.428 RESID 264 (T): C 176.044 176.044 175.707 0.337 RESID 264 (T): CA 65.209 65.209 64.700 0.509 RESID 264 (T): CB 69.049 69.049 68.653 0.396 RESID 264 (T): H 8.099 8.099 7.939 0.160 RESID 265 (K): N 119.548 119.548 120.792 -1.244 RESID 265 (K): HA 4.169 4.169 4.144 0.025 RESID 265 (K): C 178.830 178.830 178.257 0.573 RESID 265 (K): CA 58.679 58.679 58.764 -0.085 RESID 265 (K): CB 32.065 32.065 32.400 -0.335 RESID 265 (K): H 7.062 7.062 7.258 -0.196 RESID 266 (F): N 121.515 121.515 118.575 2.940 RESID 266 (F): HA 5.099 5.099 4.750 0.349 RESID 266 (F): C 177.631 177.631 177.636 -0.005 RESID 266 (F): CA 57.655 57.655 57.343 0.312 RESID 266 (F): CB 35.356 35.356 37.969 -2.613 RESID 266 (F): H 7.418 7.418 7.379 0.039 RESID 267 (E): N 122.420 122.420 119.889 2.531 RESID 267 (E): HA 4.509 4.509 4.233 0.276 RESID 267 (E): C 177.662 177.662 178.363 -0.701 RESID 267 (E): CA 58.743 58.743 59.013 -0.270 RESID 267 (E): CB 30.502 30.502 28.717 1.785 RESID 267 (E): H 8.042 8.042 7.958 0.084 RESID 268 (E): N 119.800 119.800 118.010 1.790 RESID 268 (E): HA 4.005 4.005 4.282 -0.277 RESID 268 (E): C 176.713 176.713 177.534 -0.821 RESID 268 (E): CA 58.770 58.770 58.319 0.451 RESID 268 (E): CB 28.755 28.755 28.994 -0.239 RESID 268 (E): H 9.408 9.408 8.088 1.320 RESID 269 (H): N 113.028 113.028 114.877 -1.849 RESID 269 (H): HA 5.117 5.117 5.016 0.101 RESID 269 (H): C 173.958 173.958 174.465 -0.507 RESID 269 (H): CA 57.551 57.551 57.403 0.148 RESID 269 (H): CB 35.223 35.223 33.447 1.776 RESID 269 (H): H 7.479 7.479 8.419 -0.940 RESID 270 (V): N 116.766 116.766 120.485 -3.719 RESID 270 (V): HA 3.596 3.596 4.297 -0.701 RESID 270 (V): C 173.273 173.273 175.785 -2.512 RESID 270 (V): CA 62.967 62.967 62.232 0.735 RESID 270 (V): CB 33.871 33.871 31.869 2.002 RESID 270 (V): H 8.107 8.107 8.250 -0.143 RESID 271 (Q): N 126.360 126.360 128.481 -2.121 RESID 271 (Q): HA 2.784 2.784 2.491 0.293 RESID 271 (Q): C 175.779 175.779 175.330 0.449 RESID 271 (Q): CA 56.392 56.392 57.098 -0.706 RESID 271 (Q): CB 28.853 28.853 29.227 -0.374 RESID 271 (Q): H 8.516 8.516 8.930 -0.414 RESID 272 (S): N 109.030 109.030 112.215 -3.185 RESID 272 (S): HA 4.405 4.405 4.628 -0.223 RESID 272 (S): C 171.294 171.294 172.443 -1.149 RESID 272 (S): CA 57.837 57.837 57.476 0.361 RESID 272 (S): CB 65.344 65.344 67.309 -1.965 RESID 272 (S): H 7.348 7.348 7.347 0.001 RESID 273 (V): N 119.322 119.322 125.345 -6.023 RESID 273 (V): HA 5.023 5.023 4.586 0.437 RESID 273 (V): C 172.977 172.977 175.282 -2.305 RESID 273 (V): CA 60.101 60.101 61.700 -1.599 RESID 273 (V): CB 35.269 35.269 32.387 2.882 RESID 273 (V): H 8.598 8.598 8.806 -0.208 RESID 274 (D): N 124.380 124.380 128.848 -4.468 RESID 274 (D): HA 5.090 5.090 4.940 0.150 RESID 274 (D): C 174.814 174.814 174.913 -0.099 RESID 274 (D): CA 52.566 52.566 52.688 -0.122 RESID 274 (D): CB 45.145 45.145 44.708 0.437 RESID 274 (D): H 8.906 8.906 8.768 0.138 RESID 275 (I): N 122.948 122.948 122.641 0.307 RESID 275 (I): HA 4.218 4.218 4.499 -0.281 RESID 275 (I): C 175.328 175.328 176.287 -0.959 RESID 275 (I): CA 60.650 60.650 59.294 1.356 RESID 275 (I): CB 36.145 36.145 36.091 0.054 RESID 275 (I): H 8.912 8.912 8.723 0.189 RESID 276 (A): N 133.690 133.690 131.242 2.448 RESID 276 (A): HA 4.323 4.323 4.271 0.052 RESID 276 (A): C 177.974 177.974 176.867 1.107 RESID 276 (A): CA 53.568 53.568 53.415 0.153 RESID 276 (A): CB 19.325 19.325 20.095 -0.770 RESID 276 (A): H 9.008 9.008 8.917 0.091 RESID 277 (A): N 118.383 118.383 116.685 1.698 RESID 277 (A): HA 4.505 4.505 4.458 0.047 RESID 277 (A): C 174.892 174.892 174.249 0.643 RESID 277 (A): CA 52.726 52.726 51.949 0.777 RESID 277 (A): CB 21.783 21.783 20.592 1.191 RESID 277 (A): H 7.991 7.991 7.480 0.511 RESID 278 (F): N 122.104 122.104 122.644 -0.540 RESID 278 (F): HA 5.132 5.132 4.800 0.332 RESID 278 (F): C 173.966 173.966 173.551 0.415 RESID 278 (F): CA 57.350 57.350 57.284 0.066 RESID 278 (F): CB 41.331 41.331 40.961 0.370 RESID 278 (F): H 8.426 8.426 8.710 -0.284 RESID 279 (N): N 123.277 123.277 126.538 -3.261 RESID 279 (N): HA 5.017 5.017 5.085 -0.068 RESID 279 (N): C 173.335 173.335 173.756 -0.421 RESID 279 (N): CA 52.589 52.589 52.398 0.191 RESID 279 (N): CB 42.676 42.676 41.026 1.650 RESID 279 (N): H 8.729 8.729 8.676 0.053 RESID 280 (K): N 123.692 123.692 123.677 0.015 RESID 280 (K): HA 4.551 4.551 4.394 0.157 RESID 280 (K): C 176.417 176.417 175.164 1.253 RESID 280 (K): CA 56.797 56.797 55.270 1.528 RESID 280 (K): CB 32.487 32.487 32.636 -0.149 RESID 280 (K): H 8.636 8.636 8.500 0.136 N HA C CA CB H RESID 151 (G): -4.444 ----- 0.818 0.014 ----- -0.358 RESID 152 (S): 2.957 0.008 0.210 0.281 -0.275 -0.128 RESID 153 (E): 1.654 -0.214 1.564 1.263 -1.049 0.774 RESID 154 (D): -0.646 -0.197 0.849 1.033 -0.624 -0.144 RESID 155 (D): 2.357 -0.054 0.161 -0.048 -1.212 -0.122 RESID 156 (D): -2.866 0.055 -0.598 -0.853 -0.022 -0.345 RESID 157 (I): -1.063 0.035 1.176 0.534 1.485 -0.029 RESID 158 (D): -4.862 -0.230 0.888 0.313 -0.809 0.124 RESID 159 (L): -3.504 -0.377 1.037 1.286 -1.510 -0.156 RESID 160 (F): 0.816 0.379 1.798 -0.072 1.445 -0.240 RESID 161 (G): -1.075 ----- 0.241 0.434 ----- -0.153 RESID 162 (S): 0.123 -0.231 1.124 -0.014 -1.085 0.226 RESID 163 (D): -1.203 -0.037 0.463 -0.471 -1.138 0.088 RESID 164 (N): 1.054 0.019 1.990 -0.360 0.582 0.331 RESID 165 (E): 0.643 -0.301 1.534 0.827 0.181 0.242 RESID 166 (E): -2.095 -0.271 1.333 1.387 -0.784 0.052 RESID 167 (E): 1.989 0.092 1.113 0.334 1.453 -0.198 RESID 168 (D): -1.395 0.005 0.545 1.017 1.195 -0.429 RESID 169 (K): 2.149 -0.037 0.546 0.422 -0.310 0.480 RESID 170 (E): 0.040 0.150 -0.401 -1.283 0.355 -0.364 RESID 171 (A): 2.371 0.038 0.636 -0.517 0.533 -0.226 RESID 172 (A): 1.368 0.160 -0.234 -0.177 0.579 0.074 RESID 173 (Q): 0.147 0.081 -0.457 -0.566 -0.262 -0.146 RESID 174 (L): 0.223 0.242 -0.178 -0.730 0.355 -0.599 RESID 175 (R): 1.695 0.107 -0.418 0.223 0.872 -0.653 RESID 176 (E): -0.610 0.037 0.083 -0.720 0.432 0.112 RESID 177 (E): 0.646 0.110 -0.621 -0.285 0.216 -0.207 RESID 178 (R): 1.178 -0.009 -0.563 -0.278 -0.655 0.108 RESID 179 (L): -0.484 0.225 0.305 -0.660 0.492 -0.293 RESID 180 (R): 2.003 0.227 -0.933 -1.823 0.099 -0.272 RESID 181 (Q): 0.745 0.116 -0.995 -1.007 1.154 0.260 RESID 182 (Y): -0.749 0.336 -0.480 -1.794 -0.100 -0.216 RESID 183 (A): 3.400 -0.015 0.690 -0.956 0.441 -0.074 RESID 184 (E): 1.767 -0.050 -0.711 -0.327 0.608 0.320 RESID 185 (K): 4.187 -0.072 -0.239 2.320 -0.793 0.400 RESID 186 (K): 2.311 0.312 1.445 -0.704 1.308 -0.344 RESID 187 (A): 4.851 -0.262 1.939 1.255 -1.987 0.278 RESID 188 (K): 0.216 0.039 0.873 0.099 1.225 -0.408 RESID 189 (K): -1.710 -0.032 0.170 1.271 -0.631 0.279 RESID 190 (P): ----- -0.025 1.001 0.020 -0.004 ----- RESID 191 (A): -2.515 0.019 -0.376 -0.041 -0.757 -0.098 RESID 192 (L): 5.106 0.435 0.505 -2.211 1.057 -0.080 RESID 193 (V): 3.498 -0.253 0.341 0.730 -1.315 0.454 RESID 194 (A): -0.735 -0.002 1.142 0.233 -0.579 -1.031 RESID 195 (K): 1.387 0.054 0.694 0.485 1.154 0.257 RESID 196 (S): -2.188 0.294 -0.551 0.547 -0.883 -0.357 RESID 197 (S): -2.178 -0.305 1.059 -0.222 0.435 0.311 RESID 198 (I): -0.144 0.187 -1.285 0.639 1.042 0.063 RESID 199 (L): 0.843 0.035 -0.420 -0.519 3.118 -0.239 RESID 200 (L): 1.460 -0.141 -1.269 0.420 0.846 0.271 RESID 201 (D): -1.757 0.380 0.226 -0.254 2.028 -0.237 RESID 202 (V): 1.574 0.339 -0.119 0.166 1.269 0.724 RESID 203 (K): -1.329 0.108 -0.062 0.975 -1.773 0.287 RESID 204 (P): ----- 0.570 -0.260 -1.070 1.425 ----- RESID 205 (W): -3.697 -0.166 -0.099 1.009 0.599 -1.486 RESID 206 (D): -3.760 -0.281 -0.688 1.524 -1.867 0.415 RESID 207 (D): -5.884 -0.100 -0.558 -1.418 -0.838 -0.019 RESID 208 (E): 3.946 0.099 0.911 -0.819 0.357 0.196 RESID 209 (T): 3.190 -0.132 0.184 1.129 0.730 0.301 RESID 210 (D): 0.351 0.012 -1.037 -0.409 -1.264 0.709 RESID 211 (M): -1.359 0.466 3.687 -3.512 -3.281 0.001 RESID 212 (A): 6.629 0.282 1.960 0.388 -0.704 0.024 RESID 213 (Q): 2.500 -0.100 0.055 0.196 0.532 -0.461 RESID 214 (L): -1.302 -0.495 -0.831 1.387 1.085 0.536 RESID 215 (E): -0.813 -0.510 -2.003 0.497 -1.326 -0.476 RESID 216 (A): -1.071 -0.071 1.388 -0.125 -0.701 -0.321 RESID 217 (C): 0.056 -0.373 0.260 0.818 -1.961 0.379 RESID 218 (V): 1.091 -0.629 -2.570 1.375 0.255 -0.625 RESID 219 (R): -3.546 -0.637 -0.225 0.612 -0.505 -0.383 RESID 220 (S): 2.306 -0.184 0.123 2.070 -0.540 -0.107 RESID 221 (I): 0.185 -0.144 0.422 1.403 0.703 0.222 RESID 222 (Q): 2.354 0.200 0.215 -0.757 0.063 -0.016 RESID 223 (L): -2.002 -0.105 0.100 -0.262 0.152 -0.207 RESID 224 (D): -0.474 -0.190 -0.234 0.346 -0.735 -0.121 RESID 225 (G): 0.146 ----- -0.869 0.578 ----- -0.278 RESID 226 (L): -1.200 -0.176 0.834 0.062 3.218 0.146 RESID 227 (V): 2.477 0.268 1.579 1.717 -0.192 -0.414 RESID 228 (W): 4.564 -0.164 1.362 1.590 -0.714 0.349 RESID 229 (G): 4.051 ----- 0.068 -0.771 ----- 0.324 RESID 230 (A): 2.740 -0.162 0.216 0.827 0.055 0.532 RESID 231 (S): -5.054 0.221 -0.118 -0.899 2.309 0.211 RESID 232 (K): -5.818 -0.201 -0.776 0.587 0.665 -0.180 RESID 233 (L): -0.411 0.119 1.077 -0.688 0.731 -0.131 RESID 234 (V): -0.898 0.132 -0.379 0.110 1.935 -0.175 RESID 235 (P): ----- 0.320 0.871 0.028 0.728 ----- RESID 236 (V): -4.276 -0.106 -0.598 -0.416 -0.365 0.307 RESID 237 (G): 0.996 ----- -0.045 0.675 ----- -0.063 RESID 238 (Y): ----- -0.308 -0.980 -1.206 -3.125 ----- RESID 239 (G): 3.536 ----- -0.266 0.759 ----- 0.467 RESID 240 (I): -3.670 0.174 1.328 -1.195 1.734 0.117 RESID 241 (R): -0.966 0.150 -0.711 0.126 -0.592 0.675 RESID 242 (K): -5.843 0.203 -0.368 -1.228 -0.499 -0.230 RESID 243 (L): -1.236 -0.208 -0.599 0.781 0.975 -0.250 RESID 244 (Q): 1.405 0.882 0.738 0.155 1.548 0.054 RESID 245 (I): -1.653 0.244 -1.957 0.171 1.030 0.240 RESID 246 (Q): -2.248 0.470 0.787 0.402 1.496 -0.714 RESID 247 (C): -6.881 -0.226 -0.884 1.072 0.894 0.146 RESID 248 (V): -2.393 -0.122 0.907 0.567 1.008 -0.474 RESID 249 (V): -3.522 0.378 0.598 -0.825 1.077 -0.088 RESID 250 (E): ----- -0.028 -0.057 0.313 0.859 ----- RESID 251 (D): 1.433 -0.171 0.241 -0.420 0.094 -0.132 RESID 252 (D): -2.196 -0.099 -0.851 -0.356 -0.925 1.080 RESID 253 (K): -0.881 -0.028 -0.498 0.973 1.658 0.067 RESID 254 (V): -1.171 0.005 -1.394 1.052 1.740 -0.504 RESID 255 (G): -0.593 ----- -0.661 -0.474 ----- -1.096 RESID 256 (T): -1.594 -0.271 -0.967 1.122 -1.422 -0.036 RESID 257 (D): -1.019 -0.038 -0.166 -0.278 -0.866 -0.108 RESID 258 (L): 4.215 0.142 -0.383 -0.744 1.154 0.126 RESID 259 (L): 0.128 -0.204 -0.572 0.314 1.408 0.026 RESID 260 (E): -3.262 -0.212 0.105 1.203 0.452 -0.590 RESID 261 (E): 0.274 -0.125 -0.186 0.339 0.114 0.116 RESID 262 (E): -2.578 0.115 -0.500 -0.185 0.189 0.258 RESID 263 (I): -0.208 -0.009 0.008 0.913 1.182 -0.073 RESID 264 (T): -3.170 -0.428 0.337 0.509 0.396 0.160 RESID 265 (K): -1.244 0.025 0.573 -0.085 -0.335 -0.196 RESID 266 (F): 2.940 0.349 -0.005 0.312 -2.613 0.039 RESID 267 (E): 2.531 0.276 -0.701 -0.270 1.785 0.084 RESID 268 (E): 1.790 -0.277 -0.821 0.451 -0.239 1.320 RESID 269 (H): -1.849 0.101 -0.507 0.148 1.776 -0.940 RESID 270 (V): -3.719 -0.701 -2.512 0.735 2.002 -0.143 RESID 271 (Q): -2.121 0.293 0.449 -0.706 -0.374 -0.414 RESID 272 (S): -3.185 -0.223 -1.149 0.361 -1.965 0.001 RESID 273 (V): -6.023 0.437 -2.305 -1.599 2.882 -0.208 RESID 274 (D): -4.468 0.150 -0.099 -0.122 0.437 0.138 RESID 275 (I): 0.307 -0.281 -0.959 1.356 0.054 0.189 RESID 276 (A): 2.448 0.052 1.107 0.153 -0.770 0.091 RESID 277 (A): 1.698 0.047 0.643 0.777 1.191 0.511 RESID 278 (F): -0.540 0.332 0.415 0.066 0.370 -0.284 RESID 279 (N): -3.261 -0.068 -0.421 0.191 1.650 0.053 RESID 280 (K): 0.015 0.157 1.253 1.528 -0.149 0.136 DATA CS_STAT_INFO N RMS: 2.653 ppm Count: 125 Average Difference: 0.284 +/- 2.648 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 138 Average Difference: 0.001 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.964 ppm Count: 131 Average Difference: -0.083 +/- 0.964 ppm DATA CS_STAT_INFO CA RMS: 0.911 ppm Count: 131 Average Difference: -0.138 +/- 0.904 ppm DATA CS_STAT_INFO CB RMS: 1.214 ppm Count: 124 Average Difference: -0.215 +/- 1.199 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 125 Average Difference: 0.023 +/- 0.400 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.487 4.487 5.032 -0.545 RESID 150 (P): C 177.579 177.579 176.359 1.220 RESID 150 (P): CA 63.584 63.584 62.825 0.758 RESID 150 (P): CB 32.169 32.169 30.711 1.458 RESID 151 (G): N 111.196 111.196 108.066 3.130 RESID 151 (G): C 174.909 174.909 173.714 1.195 RESID 151 (G): CA 45.352 45.352 44.159 1.193 RESID 151 (G): H 8.773 8.773 7.880 0.893 RESID 152 (S): N 115.921 115.921 114.415 1.506 RESID 152 (S): HA 4.517 4.517 3.882 0.635 RESID 152 (S): C 174.334 174.334 173.204 1.130 RESID 152 (S): CA 58.311 58.311 59.686 -1.375 RESID 152 (S): CB 64.010 64.010 62.560 1.450 RESID 152 (S): H 8.244 8.244 8.062 0.182 RESID 153 (E): N 122.697 122.697 124.890 -2.193 RESID 153 (E): HA 4.322 4.322 4.231 0.091 RESID 153 (E): C 176.551 176.551 176.108 0.443 RESID 153 (E): CA 57.108 57.108 56.377 0.731 RESID 153 (E): CB 29.866 29.866 31.006 -1.140 RESID 153 (E): H 8.722 8.722 8.441 0.281 RESID 154 (D): N 120.310 120.310 120.513 -0.203 RESID 154 (D): HA 4.592 4.592 4.525 0.067 RESID 154 (D): C 176.081 176.081 175.436 0.645 RESID 154 (D): CA 54.642 54.642 55.492 -0.850 RESID 154 (D): CB 41.253 41.253 41.187 0.066 RESID 154 (D): H 8.261 8.261 7.636 0.625 RESID 155 (D): N 120.450 120.450 116.814 3.636 RESID 155 (D): HA 4.593 4.593 4.328 0.265 RESID 155 (D): C 176.088 176.088 175.503 0.585 RESID 155 (D): CA 54.520 54.520 55.387 -0.867 RESID 155 (D): CB 41.095 41.095 39.312 1.783 RESID 155 (D): H 8.160 8.160 7.897 0.263 RESID 156 (D): N 120.662 120.662 118.472 2.190 RESID 156 (D): HA 4.596 4.596 4.564 0.032 RESID 156 (D): C 176.305 176.305 176.914 -0.609 RESID 156 (D): CA 54.566 54.566 56.019 -1.453 RESID 156 (D): CB 41.200 41.200 41.807 -0.607 RESID 156 (D): H 8.282 8.282 8.836 -0.554 RESID 157 (I): N 120.543 120.543 120.759 -0.216 RESID 157 (I): HA 4.097 4.097 4.218 -0.121 RESID 157 (I): C 175.969 175.969 174.942 1.027 RESID 157 (I): CA 61.583 61.583 60.903 0.680 RESID 157 (I): CB 39.023 39.023 38.925 0.098 RESID 157 (I): H 7.922 7.922 7.586 0.336 RESID 158 (D): N 123.990 123.990 128.145 -4.155 RESID 158 (D): HA 4.595 4.595 4.696 -0.101 RESID 158 (D): C 176.416 176.416 175.314 1.102 RESID 158 (D): CA 54.353 54.353 54.903 -0.550 RESID 158 (D): CB 41.060 41.060 40.580 0.480 RESID 158 (D): H 8.370 8.370 8.592 -0.222 RESID 159 (L): N 123.071 123.071 125.348 -2.277 RESID 159 (L): HA 4.192 4.192 4.548 -0.356 RESID 159 (L): C 177.491 177.491 175.957 1.534 RESID 159 (L): CA 55.597 55.597 54.099 1.498 RESID 159 (L): CB 41.930 41.930 43.509 -1.579 RESID 159 (L): H 8.100 8.100 7.990 0.110 RESID 160 (F): N 119.602 119.602 114.494 5.108 RESID 160 (F): HA 4.624 4.624 4.373 0.251 RESID 160 (F): C 176.573 176.573 177.201 -0.628 RESID 160 (F): CA 58.000 58.000 58.709 -0.709 RESID 160 (F): CB 39.456 39.456 37.922 1.534 RESID 160 (F): H 8.203 8.203 8.124 0.079 RESID 161 (G): N 110.253 110.253 108.542 1.711 RESID 161 (G): C 174.200 174.200 175.806 -1.606 RESID 161 (G): CA 45.527 45.527 46.467 -0.940 RESID 161 (G): H 8.252 8.252 8.490 -0.238 RESID 162 (S): N 115.670 115.670 120.260 -4.590 RESID 162 (S): HA 4.517 4.517 4.565 -0.048 RESID 162 (S): C 174.334 174.334 174.066 0.268 RESID 162 (S): CA 58.337 58.337 57.150 1.188 RESID 162 (S): CB 64.000 64.000 63.035 0.965 RESID 162 (S): H 8.264 8.264 8.159 0.105 RESID 163 (D): N 122.200 122.200 119.284 2.916 RESID 163 (D): HA 4.647 4.647 4.250 0.397 RESID 163 (D): C 176.013 176.013 175.615 0.398 RESID 163 (D): CA 54.519 54.519 56.033 -1.514 RESID 163 (D): CB 41.059 41.059 40.205 0.855 RESID 163 (D): H 8.506 8.506 7.574 0.931 RESID 164 (N): N 118.818 118.818 118.530 0.288 RESID 164 (N): HA 4.716 4.716 4.714 0.002 RESID 164 (N): C 175.342 175.342 175.879 -0.537 RESID 164 (N): CA 53.462 53.462 53.589 -0.127 RESID 164 (N): CB 39.187 39.187 39.269 -0.082 RESID 164 (N): H 8.341 8.341 8.574 -0.233 RESID 165 (E): N 121.575 121.575 119.213 2.362 RESID 165 (E): HA 4.270 4.270 4.197 0.073 RESID 165 (E): C 176.842 176.842 176.785 0.057 RESID 165 (E): CA 57.136 57.136 57.573 -0.437 RESID 165 (E): CB 30.211 30.211 29.944 0.268 RESID 165 (E): H 8.458 8.458 7.916 0.542 RESID 166 (E): N 121.335 121.335 117.608 3.727 RESID 166 (E): HA 4.256 4.256 3.861 0.395 RESID 166 (E): C 176.842 176.842 174.273 2.569 RESID 166 (E): CA 57.100 57.100 58.998 -1.899 RESID 166 (E): CB 30.236 30.236 29.083 1.153 RESID 166 (E): H 8.410 8.410 8.362 0.048 RESID 167 (E): N 122.117 122.117 120.520 1.597 RESID 167 (E): HA 4.227 4.227 4.432 -0.205 RESID 167 (E): C 176.573 176.573 174.130 2.443 RESID 167 (E): CA 57.020 57.020 56.175 0.845 RESID 167 (E): CB 30.528 30.528 30.927 -0.399 RESID 167 (E): H 8.354 8.354 8.002 0.352 RESID 168 (D): N 122.036 122.036 124.941 -2.905 RESID 168 (D): HA 4.628 4.628 4.398 0.230 RESID 168 (D): C 176.800 176.800 175.873 0.927 RESID 168 (D): CA 54.520 54.520 54.733 -0.213 RESID 168 (D): CB 41.418 41.418 42.026 -0.608 RESID 168 (D): H 8.383 8.383 8.575 -0.192 RESID 169 (K): N 123.209 123.209 123.570 -0.361 RESID 169 (K): HA 4.146 4.146 3.936 0.210 RESID 169 (K): C 178.320 178.320 178.123 0.197 RESID 169 (K): CA 58.378 58.378 59.099 -0.721 RESID 169 (K): CB 32.556 32.556 32.536 0.020 RESID 169 (K): H 8.409 8.409 8.553 -0.144 RESID 170 (E): N 120.540 120.540 118.862 1.678 RESID 170 (E): HA 4.152 4.152 4.001 0.151 RESID 170 (E): C 178.163 178.163 178.285 -0.122 RESID 170 (E): CA 58.318 58.318 59.684 -1.366 RESID 170 (E): CB 29.525 29.525 29.487 0.038 RESID 170 (E): H 8.351 8.351 9.012 -0.661 RESID 171 (A): N 123.622 123.622 121.727 1.895 RESID 171 (A): HA 4.165 4.165 4.029 0.136 RESID 171 (A): C 180.021 180.021 179.359 0.662 RESID 171 (A): CA 54.356 54.356 54.983 -0.627 RESID 171 (A): CB 18.497 18.497 18.193 0.304 RESID 171 (A): H 8.124 8.124 7.526 0.598 RESID 172 (A): N 121.918 121.918 121.212 0.706 RESID 172 (A): HA 4.105 4.105 3.865 0.240 RESID 172 (A): C 179.820 179.820 179.634 0.186 RESID 172 (A): CA 54.824 54.824 54.947 -0.122 RESID 172 (A): CB 18.568 18.568 18.175 0.393 RESID 172 (A): H 8.252 8.252 7.540 0.712 RESID 173 (Q): N 118.383 118.383 118.417 -0.034 RESID 173 (Q): HA 4.152 4.152 3.997 0.155 RESID 173 (Q): C 178.230 178.230 178.900 -0.670 RESID 173 (Q): CA 58.251 58.251 58.933 -0.682 RESID 173 (Q): CB 28.396 28.396 28.416 -0.020 RESID 173 (Q): H 8.105 8.105 8.305 -0.200 RESID 174 (L): N 121.050 121.050 118.936 2.114 RESID 174 (L): HA 4.204 4.204 3.944 0.260 RESID 174 (L): C 179.014 179.014 179.408 -0.394 RESID 174 (L): CA 57.313 57.313 58.088 -0.775 RESID 174 (L): CB 41.732 41.732 41.464 0.268 RESID 174 (L): H 7.919 7.919 8.422 -0.503 RESID 175 (R): N 120.404 120.404 118.054 2.350 RESID 175 (R): HA 4.051 4.051 4.068 -0.017 RESID 175 (R): C 178.163 178.163 178.811 -0.648 RESID 175 (R): CA 59.182 59.182 58.362 0.820 RESID 175 (R): CB 30.196 30.196 29.356 0.840 RESID 175 (R): H 8.017 8.017 7.796 0.221 RESID 176 (E): N 119.151 119.151 119.230 -0.079 RESID 176 (E): HA 4.065 4.065 4.159 -0.094 RESID 176 (E): C 178.828 178.828 178.877 -0.049 RESID 176 (E): CA 58.803 58.803 59.231 -0.428 RESID 176 (E): CB 29.940 29.940 29.804 0.136 RESID 176 (E): H 8.144 8.144 8.318 -0.174 RESID 177 (E): N 120.445 120.445 118.974 1.471 RESID 177 (E): HA 4.139 4.139 4.100 0.039 RESID 177 (E): C 178.566 178.566 178.715 -0.149 RESID 177 (E): CA 58.903 58.903 58.829 0.074 RESID 177 (E): CB 29.559 29.559 29.769 -0.210 RESID 177 (E): H 8.156 8.156 8.200 -0.044 RESID 178 (R): N 120.130 120.130 120.137 -0.007 RESID 178 (R): HA 4.126 4.126 4.105 0.021 RESID 178 (R): C 178.656 178.656 178.707 -0.051 RESID 178 (R): CA 58.903 58.903 59.282 -0.379 RESID 178 (R): CB 29.559 29.559 30.100 -0.541 RESID 178 (R): H 8.158 8.158 7.560 0.598 RESID 179 (L): N 120.150 120.150 118.951 1.199 RESID 179 (L): HA 4.193 4.193 4.047 0.146 RESID 179 (L): C 179.350 179.350 179.223 0.127 RESID 179 (L): CA 57.361 57.361 57.690 -0.329 RESID 179 (L): CB 41.831 41.831 41.451 0.380 RESID 179 (L): H 8.077 8.077 7.608 0.469 RESID 180 (R): N 120.794 120.794 118.875 1.919 RESID 180 (R): HA 4.164 4.164 3.941 0.223 RESID 180 (R): C 178.202 178.202 178.800 -0.598 RESID 180 (R): CA 58.243 58.243 60.282 -2.039 RESID 180 (R): CB 30.176 30.176 29.963 0.213 RESID 180 (R): H 8.013 8.013 7.725 0.288 RESID 181 (Q): N 119.140 119.140 118.858 0.282 RESID 181 (Q): HA 4.149 4.149 4.042 0.107 RESID 181 (Q): C 177.603 177.603 178.741 -1.138 RESID 181 (Q): CA 57.776 57.776 58.913 -1.137 RESID 181 (Q): CB 29.926 29.926 28.731 1.195 RESID 181 (Q): H 8.143 8.143 7.896 0.247 RESID 182 (Y): N 120.122 120.122 121.001 -0.879 RESID 182 (Y): HA 4.432 4.432 4.087 0.345 RESID 182 (Y): C 176.839 176.839 176.656 0.183 RESID 182 (Y): CA 59.567 59.567 61.210 -1.643 RESID 182 (Y): CB 38.411 38.411 38.582 -0.171 RESID 182 (Y): H 8.099 8.099 8.168 -0.069 RESID 183 (A): N 123.102 123.102 121.506 1.596 RESID 183 (A): HA 4.145 4.145 4.083 0.062 RESID 183 (A): C 179.059 179.059 179.628 -0.569 RESID 183 (A): CA 53.922 53.922 54.884 -0.962 RESID 183 (A): CB 18.804 18.804 18.318 0.486 RESID 183 (A): H 8.037 8.037 8.183 -0.146 RESID 184 (E): N 119.151 119.151 117.447 1.704 RESID 184 (E): HA 4.136 4.136 4.152 -0.016 RESID 184 (E): C 177.626 177.626 178.767 -1.141 RESID 184 (E): CA 57.818 57.818 58.632 -0.814 RESID 184 (E): CB 30.045 30.045 29.919 0.126 RESID 184 (E): H 8.142 8.142 8.077 0.065 RESID 185 (K): N 120.890 120.890 116.716 4.174 RESID 185 (K): HA 4.171 4.171 4.252 -0.081 RESID 185 (K): C 177.470 177.470 176.618 0.852 RESID 185 (K): CA 58.602 58.602 55.269 3.333 RESID 185 (K): CB 32.826 32.826 32.750 0.076 RESID 185 (K): H 8.017 8.017 7.735 0.282 RESID 186 (K): N 120.890 120.890 115.372 5.518 RESID 186 (K): HA 4.191 4.191 3.734 0.457 RESID 186 (K): C 176.653 176.653 176.438 0.215 RESID 186 (K): CA 57.625 57.625 56.873 0.752 RESID 186 (K): CB 32.767 32.767 29.850 2.917 RESID 186 (K): H 8.018 8.018 7.625 0.393 RESID 187 (A): N 123.740 123.740 118.399 5.341 RESID 187 (A): HA 4.257 4.257 3.772 0.485 RESID 187 (A): C 177.670 177.670 175.976 1.694 RESID 187 (A): CA 52.582 52.582 54.410 -1.828 RESID 187 (A): CB 19.211 19.211 18.059 1.151 RESID 187 (A): H 7.979 7.979 7.993 -0.014 RESID 188 (K): N 120.535 120.535 121.013 -0.478 RESID 188 (K): HA 4.283 4.283 4.494 -0.211 RESID 188 (K): C 176.390 176.390 174.894 1.496 RESID 188 (K): CA 56.275 56.275 55.312 0.963 RESID 188 (K): CB 33.110 33.110 34.300 -1.190 RESID 188 (K): H 8.086 8.086 7.988 0.098 RESID 189 (K): N 124.424 124.424 125.066 -0.642 RESID 189 (K): HA 4.582 4.582 4.548 0.034 RESID 189 (K): C 174.468 174.468 175.011 -0.543 RESID 189 (K): CA 54.310 54.310 53.666 0.644 RESID 189 (K): CB 32.637 32.637 32.557 0.080 RESID 189 (K): H 8.273 8.273 8.448 -0.175 RESID 190 (P): HA 4.391 4.391 4.374 0.017 RESID 190 (P): C 176.462 176.462 175.877 0.585 RESID 190 (P): CA 63.020 63.020 62.809 0.211 RESID 190 (P): CB 32.070 32.070 32.311 -0.241 RESID 191 (A): N 124.610 124.610 124.209 0.401 RESID 191 (A): HA 4.287 4.287 4.407 -0.120 RESID 191 (A): C 177.538 177.538 176.776 0.762 RESID 191 (A): CA 52.358 52.358 51.299 1.059 RESID 191 (A): CB 19.169 19.169 20.460 -1.291 RESID 191 (A): H 8.379 8.379 8.351 0.028 RESID 192 (L): N 122.190 122.190 121.990 0.200 RESID 192 (L): HA 4.370 4.370 4.615 -0.245 RESID 192 (L): C 176.946 176.946 176.762 0.184 RESID 192 (L): CA 54.925 54.925 54.830 0.095 RESID 192 (L): CB 42.356 42.356 43.212 -0.856 RESID 192 (L): H 8.213 8.213 8.860 -0.647 RESID 193 (V): N 122.217 122.217 118.050 4.167 RESID 193 (V): HA 4.118 4.118 3.774 0.344 RESID 193 (V): C 175.141 175.141 175.045 0.096 RESID 193 (V): CA 61.616 61.616 62.550 -0.934 RESID 193 (V): CB 33.329 33.329 29.900 3.429 RESID 193 (V): H 8.098 8.098 8.183 -0.085 RESID 194 (A): N 129.928 129.928 127.694 2.234 RESID 194 (A): HA 4.387 4.387 4.641 -0.254 RESID 194 (A): C 177.149 177.149 175.538 1.611 RESID 194 (A): CA 52.611 52.611 51.096 1.515 RESID 194 (A): CB 19.156 19.156 21.786 -2.630 RESID 194 (A): H 8.462 8.462 9.049 -0.587 RESID 195 (K): N 123.735 123.735 121.540 2.195 RESID 195 (K): HA 5.477 5.477 5.482 -0.005 RESID 195 (K): C 176.417 176.417 175.846 0.571 RESID 195 (K): CA 55.436 55.436 54.907 0.529 RESID 195 (K): CB 37.688 37.688 35.242 2.446 RESID 195 (K): H 8.657 8.657 8.561 0.096 RESID 196 (S): N 115.838 115.838 120.225 -4.387 RESID 196 (S): HA 5.108 5.108 4.700 0.408 RESID 196 (S): C 171.888 171.888 172.458 -0.570 RESID 196 (S): CA 58.247 58.247 57.753 0.494 RESID 196 (S): CB 65.725 65.725 65.922 -0.197 RESID 196 (S): H 8.857 8.857 9.009 -0.152 RESID 197 (S): N 118.057 118.057 119.368 -1.311 RESID 197 (S): HA 5.223 5.223 5.628 -0.405 RESID 197 (S): C 174.114 174.114 172.735 1.379 RESID 197 (S): CA 55.994 55.994 56.144 -0.150 RESID 197 (S): CB 64.110 64.110 64.512 -0.402 RESID 197 (S): H 9.135 9.135 8.943 0.192 RESID 198 (I): N 127.665 127.665 127.379 0.286 RESID 198 (I): HA 4.741 4.741 4.649 0.092 RESID 198 (I): C 173.818 173.818 175.100 -1.282 RESID 198 (I): CA 60.480 60.480 59.881 0.599 RESID 198 (I): CB 40.878 40.878 40.509 0.369 RESID 198 (I): H 9.031 9.031 8.700 0.331 RESID 199 (L): N 128.945 128.945 128.457 0.488 RESID 199 (L): HA 5.026 5.026 5.057 -0.031 RESID 199 (L): C 175.234 175.234 175.799 -0.565 RESID 199 (L): CA 53.514 53.514 54.131 -0.617 RESID 199 (L): CB 45.520 45.520 42.169 3.351 RESID 199 (L): H 8.752 8.752 9.132 -0.380 RESID 200 (L): N 127.146 127.146 125.377 1.769 RESID 200 (L): HA 5.038 5.038 4.801 0.237 RESID 200 (L): C 174.581 174.581 175.479 -0.898 RESID 200 (L): CA 54.232 54.232 54.449 -0.217 RESID 200 (L): CB 44.702 44.702 43.844 0.858 RESID 200 (L): H 9.350 9.350 9.102 0.247 RESID 201 (D): N 121.528 121.528 123.345 -1.817 RESID 201 (D): HA 5.514 5.514 4.866 0.648 RESID 201 (D): C 175.779 175.779 174.994 0.785 RESID 201 (D): CA 52.503 52.503 52.934 -0.431 RESID 201 (D): CB 43.726 43.726 42.098 1.628 RESID 201 (D): H 8.972 8.972 9.089 -0.117 RESID 202 (V): N 125.557 125.557 127.008 -1.451 RESID 202 (V): HA 4.536 4.536 4.085 0.451 RESID 202 (V): C 174.736 174.736 174.505 0.231 RESID 202 (V): CA 61.286 61.286 61.648 -0.362 RESID 202 (V): CB 32.529 32.529 30.899 1.630 RESID 202 (V): H 9.815 9.815 8.963 0.852 RESID 203 (K): N 128.321 128.321 129.317 -0.996 RESID 203 (K): HA 4.818 4.818 4.712 0.106 RESID 203 (K): C 174.191 174.191 174.413 -0.222 RESID 203 (K): CA 53.757 53.757 52.902 0.855 RESID 203 (K): CB 32.670 32.670 33.836 -1.166 RESID 203 (K): H 8.752 8.752 8.140 0.612 RESID 204 (P): HA 5.454 5.454 4.759 0.695 RESID 204 (P): C 176.677 176.677 176.525 0.152 RESID 204 (P): CA 61.390 61.390 62.506 -1.116 RESID 204 (P): CB 33.920 33.920 32.474 1.446 RESID 205 (W): N 117.327 117.327 120.608 -3.281 RESID 205 (W): HA 4.269 4.269 4.557 -0.288 RESID 205 (W): C 176.697 176.697 176.808 -0.111 RESID 205 (W): CA 60.695 60.695 59.228 1.467 RESID 205 (W): CB 30.586 30.586 30.072 0.514 RESID 205 (W): H 6.870 6.870 8.821 -1.951 RESID 206 (D): N 113.231 113.231 117.040 -3.809 RESID 206 (D): HA 4.605 4.605 4.868 -0.263 RESID 206 (D): C 175.608 175.608 176.385 -0.777 RESID 206 (D): CA 54.141 54.141 52.732 1.409 RESID 206 (D): CB 41.312 41.312 43.487 -2.175 RESID 206 (D): H 8.165 8.165 8.043 0.122 RESID 207 (D): N 115.430 115.430 119.172 -3.742 RESID 207 (D): HA 4.351 4.351 4.490 -0.139 RESID 207 (D): C 176.230 176.230 177.111 -0.881 RESID 207 (D): CA 55.425 55.425 56.208 -0.783 RESID 207 (D): CB 40.016 40.016 41.047 -1.031 RESID 207 (D): H 8.868 8.868 8.611 0.257 RESID 208 (E): N 120.067 120.067 117.026 3.041 RESID 208 (E): HA 4.442 4.442 4.347 0.095 RESID 208 (E): C 177.522 177.522 176.213 1.309 RESID 208 (E): CA 55.984 55.984 56.626 -0.642 RESID 208 (E): CB 30.494 30.494 29.530 0.964 RESID 208 (E): H 8.776 8.776 8.346 0.430 RESID 209 (T): N 120.588 120.588 117.856 2.732 RESID 209 (T): HA 4.169 4.169 4.216 -0.047 RESID 209 (T): C 174.207 174.207 174.136 0.071 RESID 209 (T): CA 64.722 64.722 63.462 1.260 RESID 209 (T): CB 70.012 70.012 69.140 0.872 RESID 209 (T): H 7.725 7.725 7.244 0.481 RESID 210 (D): N 127.978 127.978 128.346 -0.368 RESID 210 (D): HA 4.579 4.579 4.481 0.098 RESID 210 (D): C 176.339 176.339 177.254 -0.915 RESID 210 (D): CA 54.042 54.042 54.730 -0.688 RESID 210 (D): CB 40.894 40.894 41.880 -0.986 RESID 210 (D): H 9.262 9.262 8.515 0.747 RESID 211 (M): N 125.896 125.896 127.185 -1.289 RESID 211 (M): HA 4.590 4.590 4.135 0.455 RESID 211 (M): C 180.433 180.433 176.657 3.776 RESID 211 (M): CA 55.460 55.460 57.777 -2.317 RESID 211 (M): CB 29.162 29.162 32.498 -3.336 RESID 211 (M): H 8.858 8.858 8.707 0.151 RESID 212 (A): N 126.374 126.374 119.896 6.478 RESID 212 (A): HA 4.276 4.276 3.998 0.278 RESID 212 (A): C 181.102 181.102 179.381 1.721 RESID 212 (A): CA 55.227 55.227 55.075 0.152 RESID 212 (A): CB 17.521 17.521 17.947 -0.426 RESID 212 (A): H 8.366 8.366 7.872 0.494 RESID 213 (Q): N 121.014 121.014 118.650 2.364 RESID 213 (Q): HA 3.923 3.923 3.980 -0.057 RESID 213 (Q): C 178.114 178.114 178.204 -0.090 RESID 213 (Q): CA 58.183 58.183 58.395 -0.212 RESID 213 (Q): CB 28.279 28.279 27.962 0.317 RESID 213 (Q): H 7.855 7.855 8.768 -0.913 RESID 214 (L): N 121.166 121.166 121.897 -0.731 RESID 214 (L): HA 3.345 3.345 3.859 -0.514 RESID 214 (L): C 178.005 178.005 178.900 -0.895 RESID 214 (L): CA 60.252 60.252 58.610 1.642 RESID 214 (L): CB 42.517 42.517 41.372 1.145 RESID 214 (L): H 8.192 8.192 7.604 0.588 RESID 215 (E): N 118.687 118.687 118.988 -0.301 RESID 215 (E): HA 3.324 3.324 3.802 -0.478 RESID 215 (E): C 176.604 176.604 178.315 -1.711 RESID 215 (E): CA 60.127 60.127 59.472 0.655 RESID 215 (E): CB 28.297 28.297 29.783 -1.486 RESID 215 (E): H 7.902 7.902 7.930 -0.028 RESID 216 (A): N 120.792 120.792 121.741 -0.949 RESID 216 (A): HA 3.821 3.821 3.912 -0.091 RESID 216 (A): C 181.102 181.102 179.771 1.331 RESID 216 (A): CA 54.941 54.941 55.113 -0.172 RESID 216 (A): CB 17.449 17.449 18.254 -0.805 RESID 216 (A): H 7.763 7.763 8.299 -0.536 RESID 217 (C): N 116.592 116.592 116.468 0.124 RESID 217 (C): HA 3.433 3.433 3.874 -0.441 RESID 217 (C): C 177.522 177.522 177.366 0.156 RESID 217 (C): CA 63.830 63.830 63.623 0.207 RESID 217 (C): CB 24.440 24.440 26.534 -2.094 RESID 217 (C): H 8.002 8.002 7.805 0.197 RESID 218 (V): N 121.495 121.495 120.352 1.143 RESID 218 (V): HA 3.171 3.171 4.007 -0.836 RESID 218 (V): C 175.732 175.732 178.015 -2.283 RESID 218 (V): CA 67.517 67.517 65.935 1.582 RESID 218 (V): CB 31.103 31.103 30.932 0.171 RESID 218 (V): H 7.537 7.537 7.747 -0.209 RESID 219 (R): N 112.233 112.233 115.828 -3.595 RESID 219 (R): HA 2.754 2.754 3.656 -0.902 RESID 219 (R): C 176.308 176.308 176.633 -0.325 RESID 219 (R): CA 58.195 58.195 57.335 0.860 RESID 219 (R): CB 29.262 29.262 29.526 -0.264 RESID 219 (R): H 7.839 7.839 7.839 -0.000 RESID 220 (S): N 114.342 114.342 113.164 1.178 RESID 220 (S): HA 4.347 4.347 4.388 -0.041 RESID 220 (S): C 174.752 174.752 174.602 0.150 RESID 220 (S): CA 59.704 59.704 57.899 1.805 RESID 220 (S): CB 63.381 63.381 64.062 -0.681 RESID 220 (S): H 7.469 7.469 7.557 -0.088 RESID 221 (I): N 125.718 125.718 124.963 0.755 RESID 221 (I): HA 4.038 4.038 4.087 -0.049 RESID 221 (I): C 175.405 175.405 175.306 0.099 RESID 221 (I): CA 63.541 63.541 62.708 0.833 RESID 221 (I): CB 38.013 38.013 37.474 0.539 RESID 221 (I): H 7.755 7.755 7.489 0.266 RESID 222 (Q): N 130.962 130.962 129.064 1.898 RESID 222 (Q): HA 4.899 4.899 4.618 0.281 RESID 222 (Q): C 174.549 174.549 174.429 0.120 RESID 222 (Q): CA 54.505 54.505 55.545 -1.040 RESID 222 (Q): CB 30.211 30.211 28.871 1.340 RESID 222 (Q): H 8.553 8.553 8.663 -0.110 RESID 223 (L): N 124.833 124.833 127.171 -2.338 RESID 223 (L): HA 4.599 4.599 4.696 -0.097 RESID 223 (L): C 175.919 175.919 175.823 0.096 RESID 223 (L): CA 53.188 53.188 53.886 -0.698 RESID 223 (L): CB 45.993 45.993 45.841 0.152 RESID 223 (L): H 8.275 8.275 8.090 0.185 RESID 224 (D): N 123.048 123.048 124.572 -1.524 RESID 224 (D): HA 4.354 4.354 4.567 -0.213 RESID 224 (D): C 176.433 176.433 176.859 -0.426 RESID 224 (D): CA 55.873 55.873 55.651 0.222 RESID 224 (D): CB 40.390 40.390 41.532 -1.142 RESID 224 (D): H 8.545 8.545 8.654 -0.109 RESID 225 (G): N 111.619 111.619 111.448 0.171 RESID 225 (G): C 172.261 172.261 173.221 -0.960 RESID 225 (G): CA 45.500 45.500 44.938 0.562 RESID 225 (G): H 8.494 8.494 8.787 -0.293 RESID 226 (L): N 121.051 121.051 122.711 -1.660 RESID 226 (L): HA 4.896 4.896 5.098 -0.202 RESID 226 (L): C 175.483 175.483 174.835 0.648 RESID 226 (L): CA 53.933 53.933 53.873 0.060 RESID 226 (L): CB 45.396 45.396 42.004 3.392 RESID 226 (L): H 7.624 7.624 7.403 0.221 RESID 227 (V): N 127.451 127.451 125.718 1.733 RESID 227 (V): HA 4.372 4.372 4.216 0.156 RESID 227 (V): C 176.433 176.433 174.588 1.845 RESID 227 (V): CA 61.598 61.598 59.973 1.625 RESID 227 (V): CB 34.819 34.819 34.737 0.082 RESID 227 (V): H 8.509 8.509 8.826 -0.317 RESID 228 (W): N 129.260 129.260 123.912 5.348 RESID 228 (W): HA 4.707 4.707 5.232 -0.525 RESID 228 (W): C 177.117 177.117 176.155 0.962 RESID 228 (W): CA 58.314 58.314 56.275 2.039 RESID 228 (W): CB 31.472 31.472 32.250 -0.778 RESID 228 (W): H 8.964 8.964 8.513 0.451 RESID 229 (G): N 114.266 114.266 107.026 7.240 RESID 229 (G): C 173.195 173.195 172.698 0.497 RESID 229 (G): CA 43.825 43.825 43.731 0.094 RESID 229 (G): H 9.276 9.276 8.786 0.490 RESID 230 (A): N 126.413 126.413 122.220 4.193 RESID 230 (A): HA 4.461 4.461 4.606 -0.145 RESID 230 (A): C 176.697 176.697 176.853 -0.156 RESID 230 (A): CA 52.641 52.641 52.151 0.490 RESID 230 (A): CB 20.193 20.193 19.635 0.558 RESID 230 (A): H 8.529 8.529 8.364 0.165 RESID 231 (S): N 112.657 112.657 116.729 -4.072 RESID 231 (S): HA 5.635 5.635 5.458 0.177 RESID 231 (S): C 173.615 173.615 173.962 -0.347 RESID 231 (S): CA 56.365 56.365 56.714 -0.348 RESID 231 (S): CB 67.268 67.268 65.214 2.054 RESID 231 (S): H 8.749 8.749 8.350 0.399 RESID 232 (K): N 117.242 117.242 122.800 -5.558 RESID 232 (K): HA 4.560 4.560 4.771 -0.211 RESID 232 (K): C 173.989 173.989 174.561 -0.572 RESID 232 (K): CA 55.400 55.400 55.006 0.394 RESID 232 (K): CB 36.194 36.194 35.738 0.456 RESID 232 (K): H 8.878 8.878 9.186 -0.308 RESID 233 (L): N 121.600 121.600 122.048 -0.448 RESID 233 (L): HA 5.335 5.335 5.560 -0.225 RESID 233 (L): C 177.491 177.491 176.039 1.452 RESID 233 (L): CA 53.444 53.444 53.961 -0.517 RESID 233 (L): CB 42.834 42.834 42.326 0.508 RESID 233 (L): H 8.563 8.563 8.501 0.062 RESID 234 (V): N 124.838 124.838 124.442 0.396 RESID 234 (V): HA 4.645 4.645 4.625 0.020 RESID 234 (V): C 173.901 173.901 173.877 0.024 RESID 234 (V): CA 59.264 59.264 58.582 0.682 RESID 234 (V): CB 35.101 35.101 34.653 0.448 RESID 234 (V): H 8.943 8.943 8.804 0.139 RESID 235 (P): HA 4.643 4.643 4.629 0.014 RESID 235 (P): C 177.132 177.132 176.474 0.658 RESID 235 (P): CA 63.699 63.699 63.376 0.323 RESID 235 (P): CB 32.533 32.533 31.842 0.691 RESID 236 (V): N 118.154 118.154 121.461 -3.307 RESID 236 (V): HA 4.445 4.445 4.382 0.063 RESID 236 (V): C 175.577 175.577 176.004 -0.427 RESID 236 (V): CA 61.591 61.591 62.213 -0.622 RESID 236 (V): CB 32.572 32.572 33.112 -0.540 RESID 236 (V): H 8.542 8.542 8.699 -0.157 RESID 237 (G): N 110.140 110.140 108.043 2.097 RESID 237 (G): C 174.020 174.020 172.743 1.277 RESID 237 (G): CA 45.031 45.031 44.102 0.929 RESID 237 (G): H 7.768 7.768 7.474 0.294 RESID 238 (Y): HA 4.225 4.225 4.396 -0.171 RESID 238 (Y): C 176.091 176.091 176.179 -0.088 RESID 238 (Y): CA 59.020 59.020 58.247 0.773 RESID 238 (Y): CB 35.844 35.844 37.465 -1.621 RESID 239 (G): N 107.953 107.953 112.311 -4.358 RESID 239 (G): C 173.911 173.911 173.869 0.042 RESID 239 (G): CA 45.713 45.713 44.657 1.056 RESID 239 (G): H 8.384 8.384 8.103 0.281 RESID 240 (I): N 120.226 120.226 125.050 -4.824 RESID 240 (I): HA 4.164 4.164 4.028 0.136 RESID 240 (I): C 175.701 175.701 174.749 0.952 RESID 240 (I): CA 60.632 60.632 61.451 -0.819 RESID 240 (I): CB 38.904 38.904 37.795 1.109 RESID 240 (I): H 7.760 7.760 7.960 -0.200 RESID 241 (R): N 126.823 126.823 127.529 -0.706 RESID 241 (R): HA 5.014 5.014 4.744 0.270 RESID 241 (R): C 174.300 174.300 175.316 -1.016 RESID 241 (R): CA 54.670 54.670 55.108 -0.438 RESID 241 (R): CB 32.922 32.922 32.382 0.540 RESID 241 (R): H 8.808 8.808 8.560 0.248 RESID 242 (K): N 115.451 115.451 120.911 -5.460 RESID 242 (K): HA 4.826 4.826 4.648 0.178 RESID 242 (K): C 174.347 174.347 175.260 -0.913 RESID 242 (K): CA 53.377 53.377 54.081 -0.704 RESID 242 (K): CB 34.960 34.960 34.762 0.198 RESID 242 (K): H 8.706 8.706 8.921 -0.215 RESID 243 (L): N 122.960 122.960 124.460 -1.500 RESID 243 (L): HA 4.739 4.739 4.770 -0.031 RESID 243 (L): C 174.347 174.347 175.197 -0.850 RESID 243 (L): CA 54.009 54.009 53.838 0.171 RESID 243 (L): CB 44.167 44.167 41.914 2.253 RESID 243 (L): H 8.622 8.622 8.667 -0.045 RESID 244 (Q): N 129.598 129.598 128.475 1.123 RESID 244 (Q): HA 5.954 5.954 5.378 0.577 RESID 244 (Q): C 174.985 174.985 174.365 0.620 RESID 244 (Q): CA 54.799 54.799 54.510 0.289 RESID 244 (Q): CB 32.411 32.411 30.802 1.609 RESID 244 (Q): H 9.210 9.210 9.199 0.011 RESID 245 (I): N 125.882 125.882 127.737 -1.855 RESID 245 (I): HA 5.099 5.099 4.792 0.307 RESID 245 (I): C 171.419 171.419 173.267 -1.848 RESID 245 (I): CA 59.125 59.125 58.888 0.237 RESID 245 (I): CB 42.751 42.751 41.920 0.831 RESID 245 (I): H 9.487 9.487 9.065 0.422 RESID 246 (Q): N 128.336 128.336 129.822 -1.486 RESID 246 (Q): HA 5.480 5.480 5.159 0.321 RESID 246 (Q): C 175.561 175.561 175.105 0.456 RESID 246 (Q): CA 54.438 54.438 54.572 -0.134 RESID 246 (Q): CB 31.554 31.554 31.040 0.514 RESID 246 (Q): H 8.379 8.379 8.912 -0.533 RESID 247 (C): N 116.801 116.801 122.910 -6.109 RESID 247 (C): HA 5.114 5.114 5.441 -0.327 RESID 247 (C): C 172.075 172.075 172.874 -0.799 RESID 247 (C): CA 56.345 56.345 55.200 1.145 RESID 247 (C): CB 32.050 32.050 31.379 0.671 RESID 247 (C): H 9.249 9.249 9.028 0.221 RESID 248 (V): N 120.600 120.600 121.859 -1.259 RESID 248 (V): HA 5.026 5.026 5.066 -0.040 RESID 248 (V): C 176.256 176.256 174.914 1.342 RESID 248 (V): CA 61.248 61.248 61.178 0.070 RESID 248 (V): CB 34.444 34.444 33.942 0.502 RESID 248 (V): H 8.394 8.394 8.887 -0.493 RESID 249 (V): N 119.250 119.250 121.307 -2.057 RESID 249 (V): HA 5.631 5.631 5.212 0.419 RESID 249 (V): C 175.657 175.657 174.635 1.022 RESID 249 (V): CA 57.398 57.398 58.418 -1.020 RESID 249 (V): CB 35.514 35.514 34.763 0.751 RESID 249 (V): H 8.944 8.944 9.014 -0.070 RESID 250 (E): HA 4.708 4.708 4.991 -0.283 RESID 250 (E): C 176.890 176.890 176.586 0.304 RESID 250 (E): CA 55.195 55.195 54.080 1.115 RESID 250 (E): CB 29.683 29.683 30.657 -0.974 RESID 251 (D): N 127.976 127.976 128.143 -0.167 RESID 251 (D): HA 4.309 4.309 4.597 -0.288 RESID 251 (D): C 176.900 176.900 176.713 0.187 RESID 251 (D): CA 57.111 57.111 57.406 -0.295 RESID 251 (D): CB 40.816 40.816 40.789 0.027 RESID 251 (D): H 8.357 8.357 8.462 -0.105 RESID 252 (D): N 115.190 115.190 117.533 -2.343 RESID 252 (D): HA 4.405 4.405 4.547 -0.142 RESID 252 (D): C 176.293 176.293 176.577 -0.284 RESID 252 (D): CA 55.525 55.525 55.998 -0.473 RESID 252 (D): CB 40.375 40.375 40.944 -0.569 RESID 252 (D): H 9.054 9.054 8.373 0.681 RESID 253 (K): N 117.202 117.202 117.294 -0.092 RESID 253 (K): HA 4.423 4.423 4.498 -0.075 RESID 253 (K): C 176.510 176.510 176.371 0.139 RESID 253 (K): CA 58.155 58.155 56.968 1.187 RESID 253 (K): CB 36.643 36.643 35.909 0.734 RESID 253 (K): H 7.920 7.920 7.909 0.011 RESID 254 (V): N 119.558 119.558 120.138 -0.580 RESID 254 (V): HA 4.205 4.205 4.247 -0.042 RESID 254 (V): C 173.398 173.398 175.288 -1.890 RESID 254 (V): CA 62.024 62.024 60.703 1.321 RESID 254 (V): CB 35.209 35.209 33.032 2.177 RESID 254 (V): H 7.850 7.850 8.412 -0.562 RESID 255 (G): N 111.966 111.966 113.028 -1.062 RESID 255 (G): C 174.736 174.736 175.462 -0.726 RESID 255 (G): CA 43.332 43.332 43.763 -0.431 RESID 255 (G): H 7.421 7.421 8.564 -1.143 RESID 256 (T): N 111.192 111.192 112.826 -1.634 RESID 256 (T): HA 3.714 3.714 4.033 -0.319 RESID 256 (T): C 174.767 174.767 175.974 -1.207 RESID 256 (T): CA 65.953 65.953 65.142 0.811 RESID 256 (T): CB 67.216 67.216 68.659 -1.443 RESID 256 (T): H 8.683 8.683 8.801 -0.118 RESID 257 (D): N 121.124 121.124 123.119 -1.995 RESID 257 (D): HA 4.351 4.351 4.270 0.081 RESID 257 (D): C 178.425 178.425 178.170 0.255 RESID 257 (D): CA 57.268 57.268 58.173 -0.905 RESID 257 (D): CB 39.437 39.437 40.304 -0.867 RESID 257 (D): H 8.517 8.517 8.330 0.187 RESID 258 (L): N 123.141 123.141 118.103 5.038 RESID 258 (L): HA 4.270 4.270 4.135 0.135 RESID 258 (L): C 178.425 178.425 179.234 -0.809 RESID 258 (L): CA 57.470 57.470 57.831 -0.361 RESID 258 (L): CB 41.854 41.854 41.065 0.789 RESID 258 (L): H 7.607 7.607 7.516 0.091 RESID 259 (L): N 117.391 117.391 117.142 0.249 RESID 259 (L): HA 3.896 3.896 4.088 -0.192 RESID 259 (L): C 178.456 178.456 178.885 -0.429 RESID 259 (L): CA 58.170 58.170 57.862 0.308 RESID 259 (L): CB 42.297 42.297 40.856 1.441 RESID 259 (L): H 7.468 7.468 7.416 0.052 RESID 260 (E): N 116.897 116.897 120.683 -3.786 RESID 260 (E): HA 3.723 3.723 3.937 -0.214 RESID 260 (E): C 179.172 179.172 179.424 -0.252 RESID 260 (E): CA 61.116 61.116 59.891 1.225 RESID 260 (E): CB 29.643 29.643 29.184 0.459 RESID 260 (E): H 8.263 8.263 8.672 -0.409 RESID 261 (E): N 120.890 120.890 119.568 1.322 RESID 261 (E): HA 3.897 3.897 4.001 -0.104 RESID 261 (E): C 178.773 178.773 179.035 -0.262 RESID 261 (E): CA 59.584 59.584 59.196 0.388 RESID 261 (E): CB 29.851 29.851 29.572 0.279 RESID 261 (E): H 8.040 8.040 8.011 0.029 RESID 262 (E): N 116.104 116.104 118.895 -2.791 RESID 262 (E): HA 4.046 4.046 3.792 0.254 RESID 262 (E): C 178.814 178.814 178.773 0.041 RESID 262 (E): CA 58.733 58.733 58.638 0.095 RESID 262 (E): CB 29.689 29.689 29.247 0.442 RESID 262 (E): H 8.415 8.415 7.712 0.703 RESID 263 (I): N 118.064 118.064 118.280 -0.216 RESID 263 (I): HA 4.014 4.014 3.624 0.390 RESID 263 (I): C 177.631 177.631 177.567 0.064 RESID 263 (I): CA 65.569 65.569 64.729 0.840 RESID 263 (I): CB 39.009 39.009 37.711 1.298 RESID 263 (I): H 8.261 8.261 8.068 0.193 RESID 264 (T): N 108.088 108.088 112.088 -4.000 RESID 264 (T): HA 3.740 3.740 4.209 -0.469 RESID 264 (T): C 176.044 176.044 175.586 0.458 RESID 264 (T): CA 65.209 65.209 65.030 0.179 RESID 264 (T): CB 69.049 69.049 68.533 0.516 RESID 264 (T): H 8.099 8.099 8.097 0.002 RESID 265 (K): N 119.548 119.548 120.434 -0.886 RESID 265 (K): HA 4.169 4.169 4.257 -0.088 RESID 265 (K): C 178.830 178.830 178.185 0.645 RESID 265 (K): CA 58.679 58.679 57.903 0.776 RESID 265 (K): CB 32.065 32.065 32.761 -0.696 RESID 265 (K): H 7.062 7.062 7.193 -0.131 RESID 266 (F): N 121.515 121.515 118.499 3.016 RESID 266 (F): HA 5.099 5.099 4.551 0.548 RESID 266 (F): C 177.631 177.631 177.184 0.447 RESID 266 (F): CA 57.655 57.655 56.589 1.066 RESID 266 (F): CB 35.356 35.356 37.589 -2.233 RESID 266 (F): H 7.418 7.418 7.156 0.262 RESID 267 (E): N 122.420 122.420 119.778 2.642 RESID 267 (E): HA 4.509 4.509 4.275 0.234 RESID 267 (E): C 177.662 177.662 178.492 -0.830 RESID 267 (E): CA 58.743 58.743 59.074 -0.331 RESID 267 (E): CB 30.502 30.502 28.523 1.979 RESID 267 (E): H 8.042 8.042 8.011 0.031 RESID 268 (E): N 119.800 119.800 118.048 1.752 RESID 268 (E): HA 4.005 4.005 4.138 -0.133 RESID 268 (E): C 176.713 176.713 177.914 -1.201 RESID 268 (E): CA 58.770 58.770 58.528 0.242 RESID 268 (E): CB 28.755 28.755 29.345 -0.590 RESID 268 (E): H 9.408 9.408 8.072 1.336 RESID 269 (H): N 113.028 113.028 114.652 -1.624 RESID 269 (H): HA 5.117 5.117 5.122 -0.005 RESID 269 (H): C 173.958 173.958 174.224 -0.266 RESID 269 (H): CA 57.551 57.551 56.088 1.463 RESID 269 (H): CB 35.223 35.223 31.886 3.337 RESID 269 (H): H 7.479 7.479 8.308 -0.829 RESID 270 (V): N 116.766 116.766 119.958 -3.192 RESID 270 (V): HA 3.596 3.596 4.399 -0.803 RESID 270 (V): C 173.273 173.273 175.453 -2.180 RESID 270 (V): CA 62.967 62.967 60.460 2.507 RESID 270 (V): CB 33.871 33.871 32.853 1.018 RESID 270 (V): H 8.107 8.107 7.456 0.651 RESID 271 (Q): N 126.360 126.360 128.344 -1.984 RESID 271 (Q): HA 2.784 2.784 2.217 0.567 RESID 271 (Q): C 175.779 175.779 175.163 0.616 RESID 271 (Q): CA 56.392 56.392 57.367 -0.975 RESID 271 (Q): CB 28.853 28.853 29.059 -0.206 RESID 271 (Q): H 8.516 8.516 8.666 -0.150 RESID 272 (S): N 109.030 109.030 109.982 -0.952 RESID 272 (S): HA 4.405 4.405 4.544 -0.139 RESID 272 (S): C 171.294 171.294 172.073 -0.779 RESID 272 (S): CA 57.837 57.837 57.827 0.010 RESID 272 (S): CB 65.344 65.344 65.784 -0.440 RESID 272 (S): H 7.348 7.348 7.287 0.061 RESID 273 (V): N 119.322 119.322 125.283 -5.961 RESID 273 (V): HA 5.023 5.023 4.736 0.287 RESID 273 (V): C 172.977 172.977 175.521 -2.544 RESID 273 (V): CA 60.101 60.101 61.443 -1.342 RESID 273 (V): CB 35.269 35.269 32.733 2.536 RESID 273 (V): H 8.598 8.598 8.593 0.005 RESID 274 (D): N 124.380 124.380 128.456 -4.076 RESID 274 (D): HA 5.090 5.090 4.876 0.214 RESID 274 (D): C 174.814 174.814 175.062 -0.248 RESID 274 (D): CA 52.566 52.566 53.199 -0.633 RESID 274 (D): CB 45.145 45.145 44.676 0.469 RESID 274 (D): H 8.906 8.906 9.001 -0.095 RESID 275 (I): N 122.948 122.948 121.742 1.206 RESID 275 (I): HA 4.218 4.218 4.430 -0.212 RESID 275 (I): C 175.328 175.328 175.920 -0.592 RESID 275 (I): CA 60.650 60.650 59.081 1.569 RESID 275 (I): CB 36.145 36.145 37.076 -0.931 RESID 275 (I): H 8.912 8.912 8.544 0.368 RESID 276 (A): N 133.690 133.690 132.174 1.516 RESID 276 (A): HA 4.323 4.323 4.286 0.037 RESID 276 (A): C 177.974 177.974 176.773 1.201 RESID 276 (A): CA 53.568 53.568 53.275 0.293 RESID 276 (A): CB 19.325 19.325 20.047 -0.722 RESID 276 (A): H 9.008 9.008 9.097 -0.089 RESID 277 (A): N 118.383 118.383 117.190 1.193 RESID 277 (A): HA 4.505 4.505 4.503 0.002 RESID 277 (A): C 174.892 174.892 174.242 0.650 RESID 277 (A): CA 52.726 52.726 51.936 0.790 RESID 277 (A): CB 21.783 21.783 20.770 1.013 RESID 277 (A): H 7.991 7.991 7.545 0.446 RESID 278 (F): N 122.104 122.104 123.125 -1.021 RESID 278 (F): HA 5.132 5.132 5.082 0.050 RESID 278 (F): C 173.966 173.966 173.997 -0.031 RESID 278 (F): CA 57.350 57.350 57.081 0.269 RESID 278 (F): CB 41.331 41.331 41.650 -0.319 RESID 278 (F): H 8.426 8.426 8.626 -0.200 RESID 279 (N): N 123.277 123.277 126.871 -3.594 RESID 279 (N): HA 5.017 5.017 5.066 -0.049 RESID 279 (N): C 173.335 173.335 173.414 -0.079 RESID 279 (N): CA 52.589 52.589 52.280 0.309 RESID 279 (N): CB 42.676 42.676 42.260 0.416 RESID 279 (N): H 8.729 8.729 8.736 -0.007 RESID 280 (K): N 123.692 123.692 122.498 1.194 RESID 280 (K): HA 4.551 4.551 4.356 0.195 RESID 280 (K): C 176.417 176.417 175.173 1.244 RESID 280 (K): CA 56.797 56.797 55.314 1.483 RESID 280 (K): CB 32.487 32.487 32.924 -0.437 RESID 280 (K): H 8.636 8.636 8.322 0.314 N HA C CA CB H RESID 151 (G): 3.130 ----- 1.195 1.193 ----- 0.893 RESID 152 (S): 1.506 0.635 1.130 -1.375 1.450 0.182 RESID 153 (E): -2.193 0.091 0.443 0.731 -1.140 0.281 RESID 154 (D): -0.203 0.067 0.645 -0.850 0.066 0.625 RESID 155 (D): 3.636 0.265 0.585 -0.867 1.783 0.263 RESID 156 (D): 2.190 0.032 -0.609 -1.453 -0.607 -0.554 RESID 157 (I): -0.216 -0.121 1.027 0.680 0.098 0.336 RESID 158 (D): -4.155 -0.101 1.102 -0.550 0.480 -0.222 RESID 159 (L): -2.277 -0.356 1.534 1.498 -1.579 0.110 RESID 160 (F): 5.108 0.251 -0.628 -0.709 1.534 0.079 RESID 161 (G): 1.711 ----- -1.606 -0.940 ----- -0.238 RESID 162 (S): -4.590 -0.048 0.268 1.188 0.965 0.105 RESID 163 (D): 2.916 0.397 0.398 -1.514 0.855 0.931 RESID 164 (N): 0.288 0.002 -0.537 -0.127 -0.082 -0.233 RESID 165 (E): 2.362 0.073 0.057 -0.437 0.268 0.542 RESID 166 (E): 3.727 0.395 2.569 -1.899 1.153 0.048 RESID 167 (E): 1.597 -0.205 2.443 0.845 -0.399 0.352 RESID 168 (D): -2.905 0.230 0.927 -0.213 -0.608 -0.192 RESID 169 (K): -0.361 0.210 0.197 -0.721 0.020 -0.144 RESID 170 (E): 1.678 0.151 -0.122 -1.366 0.038 -0.661 RESID 171 (A): 1.895 0.136 0.662 -0.627 0.304 0.598 RESID 172 (A): 0.706 0.240 0.186 -0.122 0.393 0.712 RESID 173 (Q): -0.034 0.155 -0.670 -0.682 -0.020 -0.200 RESID 174 (L): 2.114 0.260 -0.394 -0.775 0.268 -0.503 RESID 175 (R): 2.350 -0.017 -0.648 0.820 0.840 0.221 RESID 176 (E): -0.079 -0.094 -0.049 -0.428 0.136 -0.174 RESID 177 (E): 1.471 0.039 -0.149 0.074 -0.210 -0.044 RESID 178 (R): -0.007 0.021 -0.051 -0.379 -0.541 0.598 RESID 179 (L): 1.199 0.146 0.127 -0.329 0.380 0.469 RESID 180 (R): 1.919 0.223 -0.598 -2.039 0.213 0.288 RESID 181 (Q): 0.282 0.107 -1.138 -1.137 1.195 0.247 RESID 182 (Y): -0.879 0.345 0.183 -1.643 -0.171 -0.069 RESID 183 (A): 1.596 0.062 -0.569 -0.962 0.486 -0.146 RESID 184 (E): 1.704 -0.016 -1.141 -0.814 0.126 0.065 RESID 185 (K): 4.174 -0.081 0.852 3.333 0.076 0.282 RESID 186 (K): 5.518 0.457 0.215 0.752 2.917 0.393 RESID 187 (A): 5.341 0.485 1.694 -1.828 1.151 -0.014 RESID 188 (K): -0.478 -0.211 1.496 0.963 -1.190 0.098 RESID 189 (K): -0.642 0.034 -0.543 0.644 0.080 -0.175 RESID 190 (P): ----- 0.017 0.585 0.211 -0.241 ----- RESID 191 (A): 0.401 -0.120 0.762 1.059 -1.291 0.028 RESID 192 (L): 0.200 -0.245 0.184 0.095 -0.856 -0.647 RESID 193 (V): 4.167 0.344 0.096 -0.934 3.429 -0.085 RESID 194 (A): 2.234 -0.254 1.611 1.515 -2.630 -0.587 RESID 195 (K): 2.195 -0.005 0.571 0.529 2.446 0.096 RESID 196 (S): -4.387 0.408 -0.570 0.494 -0.197 -0.152 RESID 197 (S): -1.311 -0.405 1.379 -0.150 -0.402 0.192 RESID 198 (I): 0.286 0.092 -1.282 0.599 0.369 0.331 RESID 199 (L): 0.488 -0.031 -0.565 -0.617 3.351 -0.380 RESID 200 (L): 1.769 0.237 -0.898 -0.217 0.858 0.247 RESID 201 (D): -1.817 0.648 0.785 -0.431 1.628 -0.117 RESID 202 (V): -1.451 0.451 0.231 -0.362 1.630 0.852 RESID 203 (K): -0.996 0.106 -0.222 0.855 -1.166 0.612 RESID 204 (P): ----- 0.695 0.152 -1.116 1.446 ----- RESID 205 (W): -3.281 -0.288 -0.111 1.467 0.514 -1.951 RESID 206 (D): -3.809 -0.263 -0.777 1.409 -2.175 0.122 RESID 207 (D): -3.742 -0.139 -0.881 -0.783 -1.031 0.257 RESID 208 (E): 3.041 0.095 1.309 -0.642 0.964 0.430 RESID 209 (T): 2.732 -0.047 0.071 1.260 0.872 0.481 RESID 210 (D): -0.368 0.098 -0.915 -0.688 -0.986 0.747 RESID 211 (M): -1.289 0.455 3.776 -2.317 -3.336 0.151 RESID 212 (A): 6.478 0.278 1.721 0.152 -0.426 0.494 RESID 213 (Q): 2.364 -0.057 -0.090 -0.212 0.317 -0.913 RESID 214 (L): -0.731 -0.514 -0.895 1.642 1.145 0.588 RESID 215 (E): -0.301 -0.478 -1.711 0.655 -1.486 -0.028 RESID 216 (A): -0.949 -0.091 1.331 -0.172 -0.805 -0.536 RESID 217 (C): 0.124 -0.441 0.156 0.207 -2.094 0.197 RESID 218 (V): 1.143 -0.836 -2.283 1.582 0.171 -0.209 RESID 219 (R): -3.595 -0.902 -0.325 0.860 -0.264 -0.000 RESID 220 (S): 1.178 -0.041 0.150 1.805 -0.681 -0.088 RESID 221 (I): 0.755 -0.049 0.099 0.833 0.539 0.266 RESID 222 (Q): 1.898 0.281 0.120 -1.040 1.340 -0.110 RESID 223 (L): -2.338 -0.097 0.096 -0.698 0.152 0.185 RESID 224 (D): -1.524 -0.213 -0.426 0.222 -1.142 -0.109 RESID 225 (G): 0.171 ----- -0.960 0.562 ----- -0.293 RESID 226 (L): -1.660 -0.202 0.648 0.060 3.392 0.221 RESID 227 (V): 1.733 0.156 1.845 1.625 0.082 -0.317 RESID 228 (W): 5.348 -0.525 0.962 2.039 -0.778 0.451 RESID 229 (G): 7.240 ----- 0.497 0.094 ----- 0.490 RESID 230 (A): 4.193 -0.145 -0.156 0.490 0.558 0.165 RESID 231 (S): -4.072 0.177 -0.347 -0.348 2.054 0.399 RESID 232 (K): -5.558 -0.211 -0.572 0.394 0.456 -0.308 RESID 233 (L): -0.448 -0.225 1.452 -0.517 0.508 0.062 RESID 234 (V): 0.396 0.020 0.024 0.682 0.448 0.139 RESID 235 (P): ----- 0.014 0.658 0.323 0.691 ----- RESID 236 (V): -3.307 0.063 -0.427 -0.622 -0.540 -0.157 RESID 237 (G): 2.097 ----- 1.277 0.929 ----- 0.294 RESID 238 (Y): ----- -0.171 -0.088 0.773 -1.621 ----- RESID 239 (G): -4.358 ----- 0.042 1.056 ----- 0.281 RESID 240 (I): -4.824 0.136 0.952 -0.819 1.109 -0.200 RESID 241 (R): -0.706 0.270 -1.016 -0.438 0.540 0.248 RESID 242 (K): -5.460 0.178 -0.913 -0.704 0.198 -0.215 RESID 243 (L): -1.500 -0.031 -0.850 0.171 2.253 -0.045 RESID 244 (Q): 1.123 0.577 0.620 0.289 1.609 0.011 RESID 245 (I): -1.855 0.307 -1.848 0.237 0.831 0.422 RESID 246 (Q): -1.486 0.321 0.456 -0.134 0.514 -0.533 RESID 247 (C): -6.109 -0.327 -0.799 1.145 0.671 0.221 RESID 248 (V): -1.259 -0.040 1.342 0.070 0.502 -0.493 RESID 249 (V): -2.057 0.419 1.022 -1.020 0.751 -0.070 RESID 250 (E): ----- -0.283 0.304 1.115 -0.974 ----- RESID 251 (D): -0.167 -0.288 0.187 -0.295 0.027 -0.105 RESID 252 (D): -2.343 -0.142 -0.284 -0.473 -0.569 0.681 RESID 253 (K): -0.092 -0.075 0.139 1.187 0.734 0.011 RESID 254 (V): -0.580 -0.042 -1.890 1.321 2.177 -0.562 RESID 255 (G): -1.062 ----- -0.726 -0.431 ----- -1.143 RESID 256 (T): -1.634 -0.319 -1.207 0.811 -1.443 -0.118 RESID 257 (D): -1.995 0.081 0.255 -0.905 -0.867 0.187 RESID 258 (L): 5.038 0.135 -0.809 -0.361 0.789 0.091 RESID 259 (L): 0.249 -0.192 -0.429 0.308 1.441 0.052 RESID 260 (E): -3.786 -0.214 -0.252 1.225 0.459 -0.409 RESID 261 (E): 1.322 -0.104 -0.262 0.388 0.279 0.029 RESID 262 (E): -2.791 0.254 0.041 0.095 0.442 0.703 RESID 263 (I): -0.216 0.390 0.064 0.840 1.298 0.193 RESID 264 (T): -4.000 -0.469 0.458 0.179 0.516 0.002 RESID 265 (K): -0.886 -0.088 0.645 0.776 -0.696 -0.131 RESID 266 (F): 3.016 0.548 0.447 1.066 -2.233 0.262 RESID 267 (E): 2.642 0.234 -0.830 -0.331 1.979 0.031 RESID 268 (E): 1.752 -0.133 -1.201 0.242 -0.590 1.336 RESID 269 (H): -1.624 -0.005 -0.266 1.463 3.337 -0.829 RESID 270 (V): -3.192 -0.803 -2.180 2.507 1.018 0.651 RESID 271 (Q): -1.984 0.567 0.616 -0.975 -0.206 -0.150 RESID 272 (S): -0.952 -0.139 -0.779 0.010 -0.440 0.061 RESID 273 (V): -5.961 0.287 -2.544 -1.342 2.536 0.005 RESID 274 (D): -4.076 0.214 -0.248 -0.633 0.469 -0.095 RESID 275 (I): 1.206 -0.212 -0.592 1.569 -0.931 0.368 RESID 276 (A): 1.516 0.037 1.201 0.293 -0.722 -0.089 RESID 277 (A): 1.193 0.002 0.650 0.790 1.013 0.446 RESID 278 (F): -1.021 0.050 -0.031 0.269 -0.319 -0.200 RESID 279 (N): -3.594 -0.049 -0.079 0.309 0.416 -0.007 RESID 280 (K): 1.194 0.195 1.244 1.483 -0.437 0.314 DATA CS_STAT_INFO N RMS: 2.726 ppm Count: 125 Average Difference: 0.036 +/- 2.736 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 138 Average Difference: -0.026 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.987 ppm Count: 131 Average Difference: -0.079 +/- 0.988 ppm DATA CS_STAT_INFO CA RMS: 0.988 ppm Count: 131 Average Difference: -0.111 +/- 0.985 ppm DATA CS_STAT_INFO CB RMS: 1.243 ppm Count: 124 Average Difference: -0.281 +/- 1.215 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 125 Average Difference: -0.063 +/- 0.431 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.487 4.487 4.479 0.008 RESID 150 (P): C 177.579 177.579 176.262 1.317 RESID 150 (P): CA 63.584 63.584 63.055 0.529 RESID 150 (P): CB 32.169 32.169 30.979 1.190 RESID 151 (G): N 111.196 111.196 111.612 -0.416 RESID 151 (G): C 174.909 174.909 173.892 1.017 RESID 151 (G): CA 45.352 45.352 44.678 0.674 RESID 151 (G): H 8.773 8.773 8.392 0.381 RESID 152 (S): N 115.921 115.921 114.304 1.617 RESID 152 (S): HA 4.517 4.517 4.833 -0.316 RESID 152 (S): C 174.334 174.334 173.935 0.399 RESID 152 (S): CA 58.311 58.311 57.370 0.941 RESID 152 (S): CB 64.010 64.010 64.886 -0.876 RESID 152 (S): H 8.244 8.244 7.880 0.364 RESID 153 (E): N 122.697 122.697 120.652 2.045 RESID 153 (E): HA 4.322 4.322 4.419 -0.097 RESID 153 (E): C 176.551 176.551 176.504 0.047 RESID 153 (E): CA 57.108 57.108 55.789 1.319 RESID 153 (E): CB 29.866 29.866 30.646 -0.780 RESID 153 (E): H 8.722 8.722 8.416 0.306 RESID 154 (D): N 120.310 120.310 124.767 -4.457 RESID 154 (D): HA 4.592 4.592 4.414 0.178 RESID 154 (D): C 176.081 176.081 176.016 0.065 RESID 154 (D): CA 54.642 54.642 53.737 0.905 RESID 154 (D): CB 41.253 41.253 39.487 1.766 RESID 154 (D): H 8.261 8.261 8.676 -0.415 RESID 155 (D): N 120.450 120.450 122.456 -2.006 RESID 155 (D): HA 4.593 4.593 4.281 0.312 RESID 155 (D): C 176.088 176.088 174.715 1.373 RESID 155 (D): CA 54.520 54.520 55.501 -0.981 RESID 155 (D): CB 41.095 41.095 41.211 -0.116 RESID 155 (D): H 8.160 8.160 8.022 0.138 RESID 156 (D): N 120.662 120.662 120.077 0.585 RESID 156 (D): HA 4.596 4.596 4.714 -0.118 RESID 156 (D): C 176.305 176.305 176.273 0.032 RESID 156 (D): CA 54.566 54.566 55.140 -0.574 RESID 156 (D): CB 41.200 41.200 41.835 -0.635 RESID 156 (D): H 8.282 8.282 8.340 -0.058 RESID 157 (I): N 120.543 120.543 121.731 -1.188 RESID 157 (I): HA 4.097 4.097 4.305 -0.208 RESID 157 (I): C 175.969 175.969 174.361 1.608 RESID 157 (I): CA 61.583 61.583 59.304 2.279 RESID 157 (I): CB 39.023 39.023 38.318 0.705 RESID 157 (I): H 7.922 7.922 7.836 0.086 RESID 158 (D): N 123.990 123.990 127.725 -3.735 RESID 158 (D): HA 4.595 4.595 4.514 0.081 RESID 158 (D): C 176.416 176.416 174.965 1.451 RESID 158 (D): CA 54.353 54.353 54.806 -0.453 RESID 158 (D): CB 41.060 41.060 41.159 -0.099 RESID 158 (D): H 8.370 8.370 8.338 0.032 RESID 159 (L): N 123.071 123.071 124.898 -1.827 RESID 159 (L): HA 4.192 4.192 4.445 -0.253 RESID 159 (L): C 177.491 177.491 175.893 1.598 RESID 159 (L): CA 55.597 55.597 53.827 1.770 RESID 159 (L): CB 41.930 41.930 44.329 -2.399 RESID 159 (L): H 8.100 8.100 7.937 0.163 RESID 160 (F): N 119.602 119.602 119.454 0.148 RESID 160 (F): HA 4.624 4.624 4.607 0.017 RESID 160 (F): C 176.573 176.573 176.986 -0.413 RESID 160 (F): CA 58.000 58.000 58.542 -0.542 RESID 160 (F): CB 39.456 39.456 39.248 0.208 RESID 160 (F): H 8.203 8.203 8.551 -0.348 RESID 161 (G): N 110.253 110.253 109.469 0.784 RESID 161 (G): C 174.200 174.200 174.414 -0.214 RESID 161 (G): CA 45.527 45.527 45.635 -0.108 RESID 161 (G): H 8.252 8.252 8.264 -0.012 RESID 162 (S): N 115.670 115.670 116.589 -0.919 RESID 162 (S): HA 4.517 4.517 4.696 -0.179 RESID 162 (S): C 174.334 174.334 173.387 0.947 RESID 162 (S): CA 58.337 58.337 58.015 0.322 RESID 162 (S): CB 64.000 64.000 65.730 -1.730 RESID 162 (S): H 8.264 8.264 8.183 0.081 RESID 163 (D): N 122.200 122.200 122.170 0.030 RESID 163 (D): HA 4.647 4.647 4.682 -0.035 RESID 163 (D): C 176.013 176.013 175.780 0.233 RESID 163 (D): CA 54.519 54.519 54.527 -0.008 RESID 163 (D): CB 41.059 41.059 41.940 -0.881 RESID 163 (D): H 8.506 8.506 8.319 0.187 RESID 164 (N): N 118.818 118.818 118.528 0.290 RESID 164 (N): HA 4.716 4.716 4.842 -0.126 RESID 164 (N): C 175.342 175.342 173.493 1.849 RESID 164 (N): CA 53.462 53.462 53.101 0.361 RESID 164 (N): CB 39.187 39.187 39.258 -0.071 RESID 164 (N): H 8.341 8.341 8.219 0.122 RESID 165 (E): N 121.575 121.575 124.114 -2.539 RESID 165 (E): HA 4.270 4.270 4.270 0.000 RESID 165 (E): C 176.842 176.842 176.120 0.722 RESID 165 (E): CA 57.136 57.136 56.369 0.767 RESID 165 (E): CB 30.211 30.211 31.213 -1.002 RESID 165 (E): H 8.458 8.458 8.286 0.172 RESID 166 (E): N 121.335 121.335 122.293 -0.958 RESID 166 (E): HA 4.256 4.256 3.896 0.360 RESID 166 (E): C 176.842 176.842 175.815 1.027 RESID 166 (E): CA 57.100 57.100 58.001 -0.901 RESID 166 (E): CB 30.236 30.236 29.280 0.956 RESID 166 (E): H 8.410 8.410 8.748 -0.338 RESID 167 (E): N 122.117 122.117 120.842 1.275 RESID 167 (E): HA 4.227 4.227 4.031 0.196 RESID 167 (E): C 176.573 176.573 175.220 1.353 RESID 167 (E): CA 57.020 57.020 56.922 0.098 RESID 167 (E): CB 30.528 30.528 29.749 0.779 RESID 167 (E): H 8.354 8.354 8.150 0.204 RESID 168 (D): N 122.036 122.036 122.398 -0.362 RESID 168 (D): HA 4.628 4.628 4.269 0.359 RESID 168 (D): C 176.800 176.800 176.604 0.196 RESID 168 (D): CA 54.520 54.520 55.073 -0.553 RESID 168 (D): CB 41.418 41.418 41.017 0.401 RESID 168 (D): H 8.383 8.383 8.670 -0.287 RESID 169 (K): N 123.209 123.209 123.872 -0.663 RESID 169 (K): HA 4.146 4.146 4.017 0.129 RESID 169 (K): C 178.320 178.320 177.626 0.694 RESID 169 (K): CA 58.378 58.378 58.087 0.291 RESID 169 (K): CB 32.556 32.556 32.589 -0.033 RESID 169 (K): H 8.409 8.409 8.643 -0.234 RESID 170 (E): N 120.540 120.540 119.884 0.656 RESID 170 (E): HA 4.152 4.152 4.057 0.095 RESID 170 (E): C 178.163 178.163 178.669 -0.506 RESID 170 (E): CA 58.318 58.318 59.526 -1.208 RESID 170 (E): CB 29.525 29.525 29.308 0.216 RESID 170 (E): H 8.351 8.351 8.081 0.270 RESID 171 (A): N 123.622 123.622 121.636 1.986 RESID 171 (A): HA 4.165 4.165 4.048 0.117 RESID 171 (A): C 180.021 180.021 179.392 0.629 RESID 171 (A): CA 54.356 54.356 55.042 -0.686 RESID 171 (A): CB 18.497 18.497 18.105 0.392 RESID 171 (A): H 8.124 8.124 9.068 -0.944 RESID 172 (A): N 121.918 121.918 121.090 0.828 RESID 172 (A): HA 4.105 4.105 3.878 0.227 RESID 172 (A): C 179.820 179.820 179.472 0.348 RESID 172 (A): CA 54.824 54.824 55.166 -0.342 RESID 172 (A): CB 18.568 18.568 18.473 0.095 RESID 172 (A): H 8.252 8.252 7.590 0.662 RESID 173 (Q): N 118.383 118.383 117.885 0.498 RESID 173 (Q): HA 4.152 4.152 4.058 0.094 RESID 173 (Q): C 178.230 178.230 178.297 -0.067 RESID 173 (Q): CA 58.251 58.251 58.444 -0.194 RESID 173 (Q): CB 28.396 28.396 28.318 0.078 RESID 173 (Q): H 8.105 8.105 7.708 0.397 RESID 174 (L): N 121.050 121.050 121.203 -0.153 RESID 174 (L): HA 4.204 4.204 3.997 0.207 RESID 174 (L): C 179.014 179.014 179.475 -0.461 RESID 174 (L): CA 57.313 57.313 57.709 -0.396 RESID 174 (L): CB 41.732 41.732 41.454 0.278 RESID 174 (L): H 7.919 7.919 8.175 -0.256 RESID 175 (R): N 120.404 120.404 118.063 2.341 RESID 175 (R): HA 4.051 4.051 4.081 -0.030 RESID 175 (R): C 178.163 178.163 179.228 -1.065 RESID 175 (R): CA 59.182 59.182 58.322 0.860 RESID 175 (R): CB 30.196 30.196 29.240 0.956 RESID 175 (R): H 8.017 8.017 8.263 -0.246 RESID 176 (E): N 119.151 119.151 120.019 -0.868 RESID 176 (E): HA 4.065 4.065 4.174 -0.109 RESID 176 (E): C 178.828 178.828 178.754 0.074 RESID 176 (E): CA 58.803 58.803 59.095 -0.292 RESID 176 (E): CB 29.940 29.940 29.521 0.419 RESID 176 (E): H 8.144 8.144 7.676 0.468 RESID 177 (E): N 120.445 120.445 119.139 1.306 RESID 177 (E): HA 4.139 4.139 3.961 0.178 RESID 177 (E): C 178.566 178.566 179.231 -0.665 RESID 177 (E): CA 58.903 58.903 59.415 -0.512 RESID 177 (E): CB 29.559 29.559 29.152 0.406 RESID 177 (E): H 8.156 8.156 8.553 -0.397 RESID 178 (R): N 120.130 120.130 119.547 0.583 RESID 178 (R): HA 4.126 4.126 4.142 -0.016 RESID 178 (R): C 178.656 178.656 178.986 -0.330 RESID 178 (R): CA 58.903 58.903 59.204 -0.301 RESID 178 (R): CB 29.559 29.559 30.250 -0.691 RESID 178 (R): H 8.158 8.158 7.935 0.223 RESID 179 (L): N 120.150 120.150 119.391 0.759 RESID 179 (L): HA 4.193 4.193 4.162 0.031 RESID 179 (L): C 179.350 179.350 179.524 -0.174 RESID 179 (L): CA 57.361 57.361 57.261 0.100 RESID 179 (L): CB 41.831 41.831 40.805 1.026 RESID 179 (L): H 8.077 8.077 7.597 0.480 RESID 180 (R): N 120.794 120.794 119.164 1.630 RESID 180 (R): HA 4.164 4.164 4.109 0.055 RESID 180 (R): C 178.202 178.202 179.159 -0.957 RESID 180 (R): CA 58.243 58.243 58.558 -0.315 RESID 180 (R): CB 30.176 30.176 29.317 0.859 RESID 180 (R): H 8.013 8.013 8.410 -0.397 RESID 181 (Q): N 119.140 119.140 119.212 -0.072 RESID 181 (Q): HA 4.149 4.149 4.136 0.013 RESID 181 (Q): C 177.603 177.603 178.649 -1.046 RESID 181 (Q): CA 57.776 57.776 58.536 -0.760 RESID 181 (Q): CB 29.926 29.926 28.789 1.137 RESID 181 (Q): H 8.143 8.143 7.932 0.211 RESID 182 (Y): N 120.122 120.122 120.872 -0.750 RESID 182 (Y): HA 4.432 4.432 4.079 0.353 RESID 182 (Y): C 176.839 176.839 177.048 -0.209 RESID 182 (Y): CA 59.567 59.567 61.489 -1.923 RESID 182 (Y): CB 38.411 38.411 38.366 0.045 RESID 182 (Y): H 8.099 8.099 8.566 -0.467 RESID 183 (A): N 123.102 123.102 120.980 2.122 RESID 183 (A): HA 4.145 4.145 4.083 0.062 RESID 183 (A): C 179.059 179.059 180.008 -0.949 RESID 183 (A): CA 53.922 53.922 55.373 -1.451 RESID 183 (A): CB 18.804 18.804 17.997 0.807 RESID 183 (A): H 8.037 8.037 7.844 0.193 RESID 184 (E): N 119.151 119.151 118.037 1.114 RESID 184 (E): HA 4.136 4.136 4.178 -0.042 RESID 184 (E): C 177.626 177.626 178.686 -1.060 RESID 184 (E): CA 57.818 57.818 58.628 -0.810 RESID 184 (E): CB 30.045 30.045 29.360 0.685 RESID 184 (E): H 8.142 8.142 7.761 0.381 RESID 185 (K): N 120.890 120.890 119.137 1.753 RESID 185 (K): HA 4.171 4.171 4.069 0.102 RESID 185 (K): C 177.470 177.470 178.202 -0.732 RESID 185 (K): CA 58.602 58.602 58.076 0.526 RESID 185 (K): CB 32.826 32.826 32.425 0.401 RESID 185 (K): H 8.017 8.017 7.760 0.257 RESID 186 (K): N 120.890 120.890 116.975 3.915 RESID 186 (K): HA 4.191 4.191 4.210 -0.019 RESID 186 (K): C 176.653 176.653 177.967 -1.314 RESID 186 (K): CA 57.625 57.625 56.294 1.331 RESID 186 (K): CB 32.767 32.767 32.995 -0.228 RESID 186 (K): H 8.018 8.018 7.960 0.058 RESID 187 (A): N 123.740 123.740 119.934 3.806 RESID 187 (A): HA 4.257 4.257 4.074 0.183 RESID 187 (A): C 177.670 177.670 177.019 0.651 RESID 187 (A): CA 52.582 52.582 54.349 -1.767 RESID 187 (A): CB 19.211 19.211 17.720 1.491 RESID 187 (A): H 7.979 7.979 8.306 -0.327 RESID 188 (K): N 120.535 120.535 119.900 0.635 RESID 188 (K): HA 4.283 4.283 4.512 -0.229 RESID 188 (K): C 176.390 176.390 174.192 2.198 RESID 188 (K): CA 56.275 56.275 55.533 0.742 RESID 188 (K): CB 33.110 33.110 35.035 -1.925 RESID 188 (K): H 8.086 8.086 8.030 0.056 RESID 189 (K): N 124.424 124.424 125.184 -0.760 RESID 189 (K): HA 4.582 4.582 4.615 -0.033 RESID 189 (K): C 174.468 174.468 174.846 -0.378 RESID 189 (K): CA 54.310 54.310 54.144 0.166 RESID 189 (K): CB 32.637 32.637 32.424 0.213 RESID 189 (K): H 8.273 8.273 8.403 -0.130 RESID 190 (P): HA 4.391 4.391 4.536 -0.145 RESID 190 (P): C 176.462 176.462 176.533 -0.071 RESID 190 (P): CA 63.020 63.020 62.133 0.887 RESID 190 (P): CB 32.070 32.070 32.596 -0.526 RESID 191 (A): N 124.610 124.610 124.759 -0.149 RESID 191 (A): HA 4.287 4.287 4.367 -0.080 RESID 191 (A): C 177.538 177.538 176.605 0.933 RESID 191 (A): CA 52.358 52.358 51.764 0.594 RESID 191 (A): CB 19.169 19.169 17.915 1.254 RESID 191 (A): H 8.379 8.379 8.370 0.009 RESID 192 (L): N 122.190 122.190 121.217 0.973 RESID 192 (L): HA 4.370 4.370 3.961 0.409 RESID 192 (L): C 176.946 176.946 175.163 1.783 RESID 192 (L): CA 54.925 54.925 54.895 0.030 RESID 192 (L): CB 42.356 42.356 42.171 0.185 RESID 192 (L): H 8.213 8.213 7.916 0.297 RESID 193 (V): N 122.217 122.217 120.509 1.708 RESID 193 (V): HA 4.118 4.118 4.189 -0.071 RESID 193 (V): C 175.141 175.141 175.923 -0.782 RESID 193 (V): CA 61.616 61.616 62.531 -0.915 RESID 193 (V): CB 33.329 33.329 32.512 0.817 RESID 193 (V): H 8.098 8.098 8.204 -0.106 RESID 194 (A): N 129.928 129.928 131.434 -1.506 RESID 194 (A): HA 4.387 4.387 4.455 -0.068 RESID 194 (A): C 177.149 177.149 176.280 0.869 RESID 194 (A): CA 52.611 52.611 52.183 0.428 RESID 194 (A): CB 19.156 19.156 19.568 -0.412 RESID 194 (A): H 8.462 8.462 9.377 -0.915 RESID 195 (K): N 123.735 123.735 121.789 1.946 RESID 195 (K): HA 5.477 5.477 5.322 0.155 RESID 195 (K): C 176.417 176.417 175.684 0.733 RESID 195 (K): CA 55.436 55.436 54.676 0.760 RESID 195 (K): CB 37.688 37.688 36.830 0.858 RESID 195 (K): H 8.657 8.657 8.160 0.497 RESID 196 (S): N 115.838 115.838 117.495 -1.657 RESID 196 (S): HA 5.108 5.108 4.656 0.452 RESID 196 (S): C 171.888 171.888 172.671 -0.783 RESID 196 (S): CA 58.247 58.247 57.750 0.497 RESID 196 (S): CB 65.725 65.725 65.162 0.563 RESID 196 (S): H 8.857 8.857 9.058 -0.201 RESID 197 (S): N 118.057 118.057 122.167 -4.110 RESID 197 (S): HA 5.223 5.223 5.101 0.122 RESID 197 (S): C 174.114 174.114 173.217 0.897 RESID 197 (S): CA 55.994 55.994 57.000 -1.006 RESID 197 (S): CB 64.110 64.110 63.615 0.494 RESID 197 (S): H 9.135 9.135 8.832 0.303 RESID 198 (I): N 127.665 127.665 128.542 -0.877 RESID 198 (I): HA 4.741 4.741 4.811 -0.070 RESID 198 (I): C 173.818 173.818 175.168 -1.350 RESID 198 (I): CA 60.480 60.480 59.820 0.660 RESID 198 (I): CB 40.878 40.878 39.678 1.200 RESID 198 (I): H 9.031 9.031 9.263 -0.232 RESID 199 (L): N 128.945 128.945 129.034 -0.089 RESID 199 (L): HA 5.026 5.026 4.966 0.060 RESID 199 (L): C 175.234 175.234 175.719 -0.485 RESID 199 (L): CA 53.514 53.514 54.155 -0.641 RESID 199 (L): CB 45.520 45.520 42.181 3.339 RESID 199 (L): H 8.752 8.752 9.039 -0.287 RESID 200 (L): N 127.146 127.146 126.013 1.133 RESID 200 (L): HA 5.038 5.038 5.001 0.037 RESID 200 (L): C 174.581 174.581 175.554 -0.973 RESID 200 (L): CA 54.232 54.232 54.159 0.073 RESID 200 (L): CB 44.702 44.702 43.748 0.954 RESID 200 (L): H 9.350 9.350 9.135 0.215 RESID 201 (D): N 121.528 121.528 124.264 -2.736 RESID 201 (D): HA 5.514 5.514 5.044 0.470 RESID 201 (D): C 175.779 175.779 175.527 0.252 RESID 201 (D): CA 52.503 52.503 53.343 -0.840 RESID 201 (D): CB 43.726 43.726 42.086 1.640 RESID 201 (D): H 8.972 8.972 9.150 -0.178 RESID 202 (V): N 125.557 125.557 127.439 -1.882 RESID 202 (V): HA 4.536 4.536 4.196 0.340 RESID 202 (V): C 174.736 174.736 174.616 0.120 RESID 202 (V): CA 61.286 61.286 61.227 0.059 RESID 202 (V): CB 32.529 32.529 31.375 1.154 RESID 202 (V): H 9.815 9.815 9.109 0.706 RESID 203 (K): N 128.321 128.321 129.443 -1.122 RESID 203 (K): HA 4.818 4.818 4.648 0.170 RESID 203 (K): C 174.191 174.191 174.179 0.012 RESID 203 (K): CA 53.757 53.757 53.195 0.562 RESID 203 (K): CB 32.670 32.670 33.799 -1.129 RESID 203 (K): H 8.752 8.752 8.065 0.687 RESID 204 (P): HA 5.454 5.454 4.678 0.776 RESID 204 (P): C 176.677 176.677 176.588 0.089 RESID 204 (P): CA 61.390 61.390 62.176 -0.786 RESID 204 (P): CB 33.920 33.920 32.608 1.312 RESID 205 (W): N 117.327 117.327 120.460 -3.133 RESID 205 (W): HA 4.269 4.269 4.544 -0.275 RESID 205 (W): C 176.697 176.697 176.744 -0.047 RESID 205 (W): CA 60.695 60.695 58.884 1.811 RESID 205 (W): CB 30.586 30.586 30.206 0.380 RESID 205 (W): H 6.870 6.870 8.745 -1.875 RESID 206 (D): N 113.231 113.231 116.991 -3.760 RESID 206 (D): HA 4.605 4.605 4.898 -0.293 RESID 206 (D): C 175.608 175.608 176.247 -0.639 RESID 206 (D): CA 54.141 54.141 52.345 1.796 RESID 206 (D): CB 41.312 41.312 43.262 -1.950 RESID 206 (D): H 8.165 8.165 7.776 0.389 RESID 207 (D): N 115.430 115.430 121.008 -5.578 RESID 207 (D): HA 4.351 4.351 4.458 -0.107 RESID 207 (D): C 176.230 176.230 177.546 -1.316 RESID 207 (D): CA 55.425 55.425 57.274 -1.849 RESID 207 (D): CB 40.016 40.016 40.898 -0.882 RESID 207 (D): H 8.868 8.868 8.797 0.071 RESID 208 (E): N 120.067 120.067 116.394 3.673 RESID 208 (E): HA 4.442 4.442 4.297 0.145 RESID 208 (E): C 177.522 177.522 176.894 0.628 RESID 208 (E): CA 55.984 55.984 56.954 -0.970 RESID 208 (E): CB 30.494 30.494 29.774 0.720 RESID 208 (E): H 8.776 8.776 8.371 0.405 RESID 209 (T): N 120.588 120.588 118.036 2.552 RESID 209 (T): HA 4.169 4.169 4.280 -0.111 RESID 209 (T): C 174.207 174.207 173.651 0.556 RESID 209 (T): CA 64.722 64.722 63.796 0.926 RESID 209 (T): CB 70.012 70.012 69.300 0.712 RESID 209 (T): H 7.725 7.725 7.483 0.242 RESID 210 (D): N 127.978 127.978 127.653 0.325 RESID 210 (D): HA 4.579 4.579 4.576 0.003 RESID 210 (D): C 176.339 176.339 177.133 -0.794 RESID 210 (D): CA 54.042 54.042 54.448 -0.406 RESID 210 (D): CB 40.894 40.894 41.739 -0.845 RESID 210 (D): H 9.262 9.262 8.702 0.560 RESID 211 (M): N 125.896 125.896 126.802 -0.906 RESID 211 (M): HA 4.590 4.590 4.109 0.481 RESID 211 (M): C 180.433 180.433 176.949 3.484 RESID 211 (M): CA 55.460 55.460 58.993 -3.533 RESID 211 (M): CB 29.162 29.162 32.607 -3.445 RESID 211 (M): H 8.858 8.858 8.536 0.322 RESID 212 (A): N 126.374 126.374 120.120 6.254 RESID 212 (A): HA 4.276 4.276 4.045 0.231 RESID 212 (A): C 181.102 181.102 179.275 1.827 RESID 212 (A): CA 55.227 55.227 54.936 0.291 RESID 212 (A): CB 17.521 17.521 17.798 -0.277 RESID 212 (A): H 8.366 8.366 8.415 -0.049 RESID 213 (Q): N 121.014 121.014 118.174 2.840 RESID 213 (Q): HA 3.923 3.923 3.989 -0.066 RESID 213 (Q): C 178.114 178.114 178.163 -0.049 RESID 213 (Q): CA 58.183 58.183 58.442 -0.259 RESID 213 (Q): CB 28.279 28.279 28.164 0.115 RESID 213 (Q): H 7.855 7.855 8.699 -0.844 RESID 214 (L): N 121.166 121.166 122.077 -0.911 RESID 214 (L): HA 3.345 3.345 3.930 -0.585 RESID 214 (L): C 178.005 178.005 179.109 -1.104 RESID 214 (L): CA 60.252 60.252 58.646 1.606 RESID 214 (L): CB 42.517 42.517 41.485 1.032 RESID 214 (L): H 8.192 8.192 7.834 0.358 RESID 215 (E): N 118.687 118.687 119.343 -0.656 RESID 215 (E): HA 3.324 3.324 3.915 -0.591 RESID 215 (E): C 176.604 176.604 178.698 -2.094 RESID 215 (E): CA 60.127 60.127 59.460 0.667 RESID 215 (E): CB 28.297 28.297 29.724 -1.427 RESID 215 (E): H 7.902 7.902 8.127 -0.225 RESID 216 (A): N 120.792 120.792 122.042 -1.250 RESID 216 (A): HA 3.821 3.821 3.945 -0.124 RESID 216 (A): C 181.102 181.102 179.772 1.330 RESID 216 (A): CA 54.941 54.941 55.029 -0.088 RESID 216 (A): CB 17.449 17.449 17.825 -0.376 RESID 216 (A): H 7.763 7.763 8.111 -0.348 RESID 217 (C): N 116.592 116.592 117.289 -0.697 RESID 217 (C): HA 3.433 3.433 3.800 -0.367 RESID 217 (C): C 177.522 177.522 177.392 0.130 RESID 217 (C): CA 63.830 63.830 63.555 0.275 RESID 217 (C): CB 24.440 24.440 26.298 -1.858 RESID 217 (C): H 8.002 8.002 7.897 0.105 RESID 218 (V): N 121.495 121.495 120.098 1.397 RESID 218 (V): HA 3.171 3.171 3.879 -0.708 RESID 218 (V): C 175.732 175.732 177.849 -2.117 RESID 218 (V): CA 67.517 67.517 66.317 1.200 RESID 218 (V): CB 31.103 31.103 31.344 -0.241 RESID 218 (V): H 7.537 7.537 7.334 0.203 RESID 219 (R): N 112.233 112.233 116.477 -4.244 RESID 219 (R): HA 2.754 2.754 3.559 -0.805 RESID 219 (R): C 176.308 176.308 176.792 -0.484 RESID 219 (R): CA 58.195 58.195 57.400 0.795 RESID 219 (R): CB 29.262 29.262 29.733 -0.471 RESID 219 (R): H 7.839 7.839 7.534 0.305 RESID 220 (S): N 114.342 114.342 112.886 1.456 RESID 220 (S): HA 4.347 4.347 4.481 -0.134 RESID 220 (S): C 174.752 174.752 174.436 0.316 RESID 220 (S): CA 59.704 59.704 58.714 0.990 RESID 220 (S): CB 63.381 63.381 63.997 -0.616 RESID 220 (S): H 7.469 7.469 7.628 -0.159 RESID 221 (I): N 125.718 125.718 123.625 2.093 RESID 221 (I): HA 4.038 4.038 4.109 -0.071 RESID 221 (I): C 175.405 175.405 175.482 -0.077 RESID 221 (I): CA 63.541 63.541 62.644 0.897 RESID 221 (I): CB 38.013 38.013 38.205 -0.192 RESID 221 (I): H 7.755 7.755 7.445 0.310 RESID 222 (Q): N 130.962 130.962 128.608 2.354 RESID 222 (Q): HA 4.899 4.899 4.652 0.247 RESID 222 (Q): C 174.549 174.549 174.260 0.289 RESID 222 (Q): CA 54.505 54.505 55.402 -0.897 RESID 222 (Q): CB 30.211 30.211 29.170 1.041 RESID 222 (Q): H 8.553 8.553 8.579 -0.026 RESID 223 (L): N 124.833 124.833 126.390 -1.557 RESID 223 (L): HA 4.599 4.599 4.704 -0.105 RESID 223 (L): C 175.919 175.919 175.836 0.083 RESID 223 (L): CA 53.188 53.188 53.733 -0.545 RESID 223 (L): CB 45.993 45.993 45.831 0.162 RESID 223 (L): H 8.275 8.275 8.210 0.065 RESID 224 (D): N 123.048 123.048 123.568 -0.520 RESID 224 (D): HA 4.354 4.354 4.525 -0.171 RESID 224 (D): C 176.433 176.433 176.408 0.025 RESID 224 (D): CA 55.873 55.873 55.611 0.262 RESID 224 (D): CB 40.390 40.390 40.788 -0.398 RESID 224 (D): H 8.545 8.545 8.745 -0.200 RESID 225 (G): N 111.619 111.619 112.020 -0.401 RESID 225 (G): C 172.261 172.261 173.180 -0.919 RESID 225 (G): CA 45.500 45.500 44.860 0.640 RESID 225 (G): H 8.494 8.494 8.687 -0.193 RESID 226 (L): N 121.051 121.051 122.128 -1.077 RESID 226 (L): HA 4.896 4.896 4.777 0.119 RESID 226 (L): C 175.483 175.483 174.945 0.538 RESID 226 (L): CA 53.933 53.933 54.029 -0.096 RESID 226 (L): CB 45.396 45.396 41.600 3.796 RESID 226 (L): H 7.624 7.624 7.443 0.181 RESID 227 (V): N 127.451 127.451 126.034 1.417 RESID 227 (V): HA 4.372 4.372 4.101 0.271 RESID 227 (V): C 176.433 176.433 174.415 2.018 RESID 227 (V): CA 61.598 61.598 59.788 1.810 RESID 227 (V): CB 34.819 34.819 34.697 0.122 RESID 227 (V): H 8.509 8.509 8.853 -0.344 RESID 228 (W): N 129.260 129.260 124.138 5.122 RESID 228 (W): HA 4.707 4.707 5.014 -0.307 RESID 228 (W): C 177.117 177.117 175.829 1.288 RESID 228 (W): CA 58.314 58.314 56.171 2.143 RESID 228 (W): CB 31.472 31.472 33.321 -1.849 RESID 228 (W): H 8.964 8.964 8.473 0.491 RESID 229 (G): N 114.266 114.266 107.905 6.361 RESID 229 (G): C 173.195 173.195 172.785 0.410 RESID 229 (G): CA 43.825 43.825 44.301 -0.476 RESID 229 (G): H 9.276 9.276 8.854 0.422 RESID 230 (A): N 126.413 126.413 121.059 5.354 RESID 230 (A): HA 4.461 4.461 4.537 -0.076 RESID 230 (A): C 176.697 176.697 176.352 0.345 RESID 230 (A): CA 52.641 52.641 52.491 0.150 RESID 230 (A): CB 20.193 20.193 19.796 0.397 RESID 230 (A): H 8.529 8.529 8.162 0.367 RESID 231 (S): N 112.657 112.657 115.454 -2.797 RESID 231 (S): HA 5.635 5.635 5.509 0.126 RESID 231 (S): C 173.615 173.615 173.462 0.153 RESID 231 (S): CA 56.365 56.365 57.177 -0.812 RESID 231 (S): CB 67.268 67.268 64.588 2.680 RESID 231 (S): H 8.749 8.749 8.303 0.446 RESID 232 (K): N 117.242 117.242 124.940 -7.698 RESID 232 (K): HA 4.560 4.560 4.804 -0.244 RESID 232 (K): C 173.989 173.989 174.319 -0.330 RESID 232 (K): CA 55.400 55.400 55.065 0.335 RESID 232 (K): CB 36.194 36.194 35.968 0.226 RESID 232 (K): H 8.878 8.878 9.131 -0.253 RESID 233 (L): N 121.600 121.600 120.336 1.264 RESID 233 (L): HA 5.335 5.335 5.111 0.224 RESID 233 (L): C 177.491 177.491 176.060 1.431 RESID 233 (L): CA 53.444 53.444 53.346 0.098 RESID 233 (L): CB 42.834 42.834 42.853 -0.019 RESID 233 (L): H 8.563 8.563 8.586 -0.023 RESID 234 (V): N 124.838 124.838 124.862 -0.024 RESID 234 (V): HA 4.645 4.645 4.528 0.117 RESID 234 (V): C 173.901 173.901 174.203 -0.302 RESID 234 (V): CA 59.264 59.264 59.075 0.189 RESID 234 (V): CB 35.101 35.101 33.227 1.874 RESID 234 (V): H 8.943 8.943 8.966 -0.023 RESID 235 (P): HA 4.643 4.643 4.339 0.304 RESID 235 (P): C 177.132 177.132 176.380 0.752 RESID 235 (P): CA 63.699 63.699 63.547 0.152 RESID 235 (P): CB 32.533 32.533 31.598 0.935 RESID 236 (V): N 118.154 118.154 120.489 -2.335 RESID 236 (V): HA 4.445 4.445 4.554 -0.109 RESID 236 (V): C 175.577 175.577 175.957 -0.380 RESID 236 (V): CA 61.591 61.591 61.624 -0.033 RESID 236 (V): CB 32.572 32.572 33.133 -0.561 RESID 236 (V): H 8.542 8.542 8.107 0.435 RESID 237 (G): N 110.140 110.140 108.656 1.484 RESID 237 (G): C 174.020 174.020 172.577 1.443 RESID 237 (G): CA 45.031 45.031 44.075 0.956 RESID 237 (G): H 7.768 7.768 7.585 0.183 RESID 238 (Y): HA 4.225 4.225 4.478 -0.253 RESID 238 (Y): C 176.091 176.091 176.502 -0.411 RESID 238 (Y): CA 59.020 59.020 57.361 1.659 RESID 238 (Y): CB 35.844 35.844 37.139 -1.295 RESID 239 (G): N 107.953 107.953 112.591 -4.638 RESID 239 (G): C 173.911 173.911 173.504 0.407 RESID 239 (G): CA 45.713 45.713 44.831 0.882 RESID 239 (G): H 8.384 8.384 8.238 0.146 RESID 240 (I): N 120.226 120.226 124.536 -4.310 RESID 240 (I): HA 4.164 4.164 3.996 0.168 RESID 240 (I): C 175.701 175.701 174.855 0.846 RESID 240 (I): CA 60.632 60.632 61.736 -1.104 RESID 240 (I): CB 38.904 38.904 37.844 1.060 RESID 240 (I): H 7.760 7.760 7.787 -0.027 RESID 241 (R): N 126.823 126.823 127.144 -0.321 RESID 241 (R): HA 5.014 5.014 4.929 0.085 RESID 241 (R): C 174.300 174.300 175.053 -0.753 RESID 241 (R): CA 54.670 54.670 54.940 -0.270 RESID 241 (R): CB 32.922 32.922 33.345 -0.423 RESID 241 (R): H 8.808 8.808 8.270 0.538 RESID 242 (K): N 115.451 115.451 121.673 -6.222 RESID 242 (K): HA 4.826 4.826 4.618 0.208 RESID 242 (K): C 174.347 174.347 174.961 -0.614 RESID 242 (K): CA 53.377 53.377 54.867 -1.490 RESID 242 (K): CB 34.960 34.960 35.115 -0.155 RESID 242 (K): H 8.706 8.706 8.914 -0.208 RESID 243 (L): N 122.960 122.960 126.525 -3.565 RESID 243 (L): HA 4.739 4.739 4.770 -0.031 RESID 243 (L): C 174.347 174.347 174.891 -0.544 RESID 243 (L): CA 54.009 54.009 53.886 0.123 RESID 243 (L): CB 44.167 44.167 42.920 1.247 RESID 243 (L): H 8.622 8.622 8.673 -0.051 RESID 244 (Q): N 129.598 129.598 128.210 1.388 RESID 244 (Q): HA 5.954 5.954 5.223 0.731 RESID 244 (Q): C 174.985 174.985 174.206 0.779 RESID 244 (Q): CA 54.799 54.799 54.360 0.439 RESID 244 (Q): CB 32.411 32.411 31.022 1.389 RESID 244 (Q): H 9.210 9.210 9.184 0.026 RESID 245 (I): N 125.882 125.882 127.610 -1.728 RESID 245 (I): HA 5.099 5.099 4.591 0.508 RESID 245 (I): C 171.419 171.419 173.165 -1.746 RESID 245 (I): CA 59.125 59.125 58.862 0.263 RESID 245 (I): CB 42.751 42.751 42.091 0.660 RESID 245 (I): H 9.487 9.487 9.214 0.273 RESID 246 (Q): N 128.336 128.336 129.691 -1.355 RESID 246 (Q): HA 5.480 5.480 5.027 0.453 RESID 246 (Q): C 175.561 175.561 175.036 0.525 RESID 246 (Q): CA 54.438 54.438 54.637 -0.199 RESID 246 (Q): CB 31.554 31.554 30.666 0.888 RESID 246 (Q): H 8.379 8.379 8.953 -0.574 RESID 247 (C): N 116.801 116.801 124.202 -7.401 RESID 247 (C): HA 5.114 5.114 5.213 -0.099 RESID 247 (C): C 172.075 172.075 172.849 -0.774 RESID 247 (C): CA 56.345 56.345 55.306 1.039 RESID 247 (C): CB 32.050 32.050 30.331 1.719 RESID 247 (C): H 9.249 9.249 9.180 0.069 RESID 248 (V): N 120.600 120.600 124.471 -3.871 RESID 248 (V): HA 5.026 5.026 5.266 -0.240 RESID 248 (V): C 176.256 176.256 175.149 1.107 RESID 248 (V): CA 61.248 61.248 60.391 0.857 RESID 248 (V): CB 34.444 34.444 34.288 0.157 RESID 248 (V): H 8.394 8.394 8.991 -0.597 RESID 249 (V): N 119.250 119.250 122.575 -3.325 RESID 249 (V): HA 5.631 5.631 5.015 0.616 RESID 249 (V): C 175.657 175.657 175.213 0.444 RESID 249 (V): CA 57.398 57.398 58.482 -1.084 RESID 249 (V): CB 35.514 35.514 33.806 1.708 RESID 249 (V): H 8.944 8.944 8.951 -0.007 RESID 250 (E): HA 4.708 4.708 4.592 0.116 RESID 250 (E): C 176.890 176.890 176.807 0.083 RESID 250 (E): CA 55.195 55.195 55.832 -0.637 RESID 250 (E): CB 29.683 29.683 29.426 0.257 RESID 251 (D): N 127.976 127.976 126.353 1.623 RESID 251 (D): HA 4.309 4.309 4.504 -0.195 RESID 251 (D): C 176.900 176.900 176.737 0.163 RESID 251 (D): CA 57.111 57.111 57.366 -0.255 RESID 251 (D): CB 40.816 40.816 40.705 0.111 RESID 251 (D): H 8.357 8.357 8.745 -0.388 RESID 252 (D): N 115.190 115.190 116.854 -1.664 RESID 252 (D): HA 4.405 4.405 4.524 -0.119 RESID 252 (D): C 176.293 176.293 176.355 -0.062 RESID 252 (D): CA 55.525 55.525 55.752 -0.227 RESID 252 (D): CB 40.375 40.375 41.113 -0.738 RESID 252 (D): H 9.054 9.054 8.047 1.007 RESID 253 (K): N 117.202 117.202 116.693 0.509 RESID 253 (K): HA 4.423 4.423 4.474 -0.051 RESID 253 (K): C 176.510 176.510 176.346 0.164 RESID 253 (K): CA 58.155 58.155 56.746 1.409 RESID 253 (K): CB 36.643 36.643 35.547 1.096 RESID 253 (K): H 7.920 7.920 7.885 0.035 RESID 254 (V): N 119.558 119.558 119.853 -0.295 RESID 254 (V): HA 4.205 4.205 4.238 -0.033 RESID 254 (V): C 173.398 173.398 175.095 -1.697 RESID 254 (V): CA 62.024 62.024 60.653 1.371 RESID 254 (V): CB 35.209 35.209 34.014 1.195 RESID 254 (V): H 7.850 7.850 8.382 -0.532 RESID 255 (G): N 111.966 111.966 111.722 0.244 RESID 255 (G): C 174.736 174.736 175.568 -0.832 RESID 255 (G): CA 43.332 43.332 43.586 -0.254 RESID 255 (G): H 7.421 7.421 8.410 -0.989 RESID 256 (T): N 111.192 111.192 113.077 -1.885 RESID 256 (T): HA 3.714 3.714 4.047 -0.333 RESID 256 (T): C 174.767 174.767 175.445 -0.678 RESID 256 (T): CA 65.953 65.953 64.950 1.004 RESID 256 (T): CB 67.216 67.216 68.675 -1.459 RESID 256 (T): H 8.683 8.683 8.460 0.223 RESID 257 (D): N 121.124 121.124 122.213 -1.089 RESID 257 (D): HA 4.351 4.351 4.516 -0.165 RESID 257 (D): C 178.425 178.425 178.496 -0.071 RESID 257 (D): CA 57.268 57.268 57.547 -0.279 RESID 257 (D): CB 39.437 39.437 40.296 -0.859 RESID 257 (D): H 8.517 8.517 8.671 -0.154 RESID 258 (L): N 123.141 123.141 117.821 5.320 RESID 258 (L): HA 4.270 4.270 4.208 0.062 RESID 258 (L): C 178.425 178.425 178.984 -0.559 RESID 258 (L): CA 57.470 57.470 57.548 -0.078 RESID 258 (L): CB 41.854 41.854 41.087 0.767 RESID 258 (L): H 7.607 7.607 7.566 0.041 RESID 259 (L): N 117.391 117.391 117.542 -0.151 RESID 259 (L): HA 3.896 3.896 4.184 -0.288 RESID 259 (L): C 178.456 178.456 178.674 -0.218 RESID 259 (L): CA 58.170 58.170 57.906 0.264 RESID 259 (L): CB 42.297 42.297 41.014 1.283 RESID 259 (L): H 7.468 7.468 7.493 -0.025 RESID 260 (E): N 116.897 116.897 120.209 -3.312 RESID 260 (E): HA 3.723 3.723 3.867 -0.144 RESID 260 (E): C 179.172 179.172 178.968 0.204 RESID 260 (E): CA 61.116 61.116 59.891 1.225 RESID 260 (E): CB 29.643 29.643 29.089 0.554 RESID 260 (E): H 8.263 8.263 8.581 -0.318 RESID 261 (E): N 120.890 120.890 120.228 0.662 RESID 261 (E): HA 3.897 3.897 3.949 -0.052 RESID 261 (E): C 178.773 178.773 178.803 -0.030 RESID 261 (E): CA 59.584 59.584 59.289 0.295 RESID 261 (E): CB 29.851 29.851 29.613 0.238 RESID 261 (E): H 8.040 8.040 7.662 0.378 RESID 262 (E): N 116.104 116.104 118.796 -2.692 RESID 262 (E): HA 4.046 4.046 3.792 0.254 RESID 262 (E): C 178.814 178.814 178.827 -0.013 RESID 262 (E): CA 58.733 58.733 58.625 0.108 RESID 262 (E): CB 29.689 29.689 29.356 0.333 RESID 262 (E): H 8.415 8.415 7.506 0.909 RESID 263 (I): N 118.064 118.064 118.227 -0.163 RESID 263 (I): HA 4.014 4.014 3.491 0.523 RESID 263 (I): C 177.631 177.631 177.504 0.127 RESID 263 (I): CA 65.569 65.569 64.692 0.878 RESID 263 (I): CB 39.009 39.009 37.722 1.287 RESID 263 (I): H 8.261 8.261 8.371 -0.110 RESID 264 (T): N 108.088 108.088 111.921 -3.833 RESID 264 (T): HA 3.740 3.740 4.230 -0.490 RESID 264 (T): C 176.044 176.044 175.814 0.230 RESID 264 (T): CA 65.209 65.209 64.900 0.309 RESID 264 (T): CB 69.049 69.049 68.692 0.357 RESID 264 (T): H 8.099 8.099 7.844 0.255 RESID 265 (K): N 119.548 119.548 120.409 -0.861 RESID 265 (K): HA 4.169 4.169 4.326 -0.157 RESID 265 (K): C 178.830 178.830 177.973 0.857 RESID 265 (K): CA 58.679 58.679 56.925 1.754 RESID 265 (K): CB 32.065 32.065 32.086 -0.021 RESID 265 (K): H 7.062 7.062 7.277 -0.215 RESID 266 (F): N 121.515 121.515 118.694 2.821 RESID 266 (F): HA 5.099 5.099 4.585 0.514 RESID 266 (F): C 177.631 177.631 177.082 0.549 RESID 266 (F): CA 57.655 57.655 56.510 1.145 RESID 266 (F): CB 35.356 35.356 37.693 -2.337 RESID 266 (F): H 7.418 7.418 7.236 0.182 RESID 267 (E): N 122.420 122.420 119.780 2.640 RESID 267 (E): HA 4.509 4.509 4.249 0.260 RESID 267 (E): C 177.662 177.662 178.351 -0.689 RESID 267 (E): CA 58.743 58.743 58.900 -0.157 RESID 267 (E): CB 30.502 30.502 28.559 1.942 RESID 267 (E): H 8.042 8.042 7.939 0.103 RESID 268 (E): N 119.800 119.800 118.140 1.660 RESID 268 (E): HA 4.005 4.005 4.145 -0.140 RESID 268 (E): C 176.713 176.713 178.149 -1.436 RESID 268 (E): CA 58.770 58.770 58.828 -0.058 RESID 268 (E): CB 28.755 28.755 29.519 -0.764 RESID 268 (E): H 9.408 9.408 7.972 1.436 RESID 269 (H): N 113.028 113.028 114.078 -1.050 RESID 269 (H): HA 5.117 5.117 5.017 0.100 RESID 269 (H): C 173.958 173.958 174.299 -0.341 RESID 269 (H): CA 57.551 57.551 56.956 0.595 RESID 269 (H): CB 35.223 35.223 33.299 1.924 RESID 269 (H): H 7.479 7.479 8.197 -0.718 RESID 270 (V): N 116.766 116.766 119.587 -2.821 RESID 270 (V): HA 3.596 3.596 4.095 -0.499 RESID 270 (V): C 173.273 173.273 175.719 -2.446 RESID 270 (V): CA 62.967 62.967 62.398 0.569 RESID 270 (V): CB 33.871 33.871 32.917 0.954 RESID 270 (V): H 8.107 8.107 7.932 0.175 RESID 271 (Q): N 126.360 126.360 127.981 -1.621 RESID 271 (Q): HA 2.784 2.784 3.185 -0.401 RESID 271 (Q): C 175.779 175.779 175.590 0.189 RESID 271 (Q): CA 56.392 56.392 57.018 -0.626 RESID 271 (Q): CB 28.853 28.853 29.326 -0.473 RESID 271 (Q): H 8.516 8.516 8.944 -0.428 RESID 272 (S): N 109.030 109.030 112.128 -3.098 RESID 272 (S): HA 4.405 4.405 4.643 -0.238 RESID 272 (S): C 171.294 171.294 172.431 -1.137 RESID 272 (S): CA 57.837 57.837 57.282 0.555 RESID 272 (S): CB 65.344 65.344 66.958 -1.614 RESID 272 (S): H 7.348 7.348 7.425 -0.077 RESID 273 (V): N 119.322 119.322 124.975 -5.653 RESID 273 (V): HA 5.023 5.023 4.380 0.643 RESID 273 (V): C 172.977 172.977 175.400 -2.423 RESID 273 (V): CA 60.101 60.101 61.959 -1.858 RESID 273 (V): CB 35.269 35.269 32.877 2.392 RESID 273 (V): H 8.598 8.598 8.612 -0.014 RESID 274 (D): N 124.380 124.380 129.337 -4.957 RESID 274 (D): HA 5.090 5.090 4.910 0.180 RESID 274 (D): C 174.814 174.814 175.056 -0.242 RESID 274 (D): CA 52.566 52.566 53.027 -0.461 RESID 274 (D): CB 45.145 45.145 44.604 0.541 RESID 274 (D): H 8.906 8.906 8.439 0.467 RESID 275 (I): N 122.948 122.948 123.921 -0.973 RESID 275 (I): HA 4.218 4.218 4.354 -0.136 RESID 275 (I): C 175.328 175.328 176.200 -0.872 RESID 275 (I): CA 60.650 60.650 59.768 0.882 RESID 275 (I): CB 36.145 36.145 36.081 0.064 RESID 275 (I): H 8.912 8.912 8.663 0.249 RESID 276 (A): N 133.690 133.690 132.490 1.200 RESID 276 (A): HA 4.323 4.323 4.356 -0.033 RESID 276 (A): C 177.974 177.974 176.545 1.429 RESID 276 (A): CA 53.568 53.568 53.203 0.365 RESID 276 (A): CB 19.325 19.325 19.747 -0.422 RESID 276 (A): H 9.008 9.008 9.054 -0.046 RESID 277 (A): N 118.383 118.383 118.312 0.071 RESID 277 (A): HA 4.505 4.505 4.607 -0.102 RESID 277 (A): C 174.892 174.892 174.415 0.477 RESID 277 (A): CA 52.726 52.726 51.793 0.933 RESID 277 (A): CB 21.783 21.783 21.189 0.594 RESID 277 (A): H 7.991 7.991 7.511 0.480 RESID 278 (F): N 122.104 122.104 122.171 -0.067 RESID 278 (F): HA 5.132 5.132 5.366 -0.234 RESID 278 (F): C 173.966 173.966 173.870 0.096 RESID 278 (F): CA 57.350 57.350 57.224 0.126 RESID 278 (F): CB 41.331 41.331 41.704 -0.373 RESID 278 (F): H 8.426 8.426 8.577 -0.151 RESID 279 (N): N 123.277 123.277 127.013 -3.736 RESID 279 (N): HA 5.017 5.017 5.005 0.012 RESID 279 (N): C 173.335 173.335 173.281 0.054 RESID 279 (N): CA 52.589 52.589 52.566 0.022 RESID 279 (N): CB 42.676 42.676 41.880 0.796 RESID 279 (N): H 8.729 8.729 8.847 -0.118 RESID 280 (K): N 123.692 123.692 122.588 1.104 RESID 280 (K): HA 4.551 4.551 4.272 0.279 RESID 280 (K): C 176.417 176.417 175.299 1.118 RESID 280 (K): CA 56.797 56.797 55.675 1.122 RESID 280 (K): CB 32.487 32.487 33.316 -0.830 RESID 280 (K): H 8.636 8.636 8.233 0.403 N HA C CA CB H RESID 151 (G): -0.416 ----- 1.017 0.674 ----- 0.381 RESID 152 (S): 1.617 -0.316 0.399 0.941 -0.876 0.364 RESID 153 (E): 2.045 -0.097 0.047 1.319 -0.780 0.306 RESID 154 (D): -4.457 0.178 0.065 0.905 1.766 -0.415 RESID 155 (D): -2.006 0.312 1.373 -0.981 -0.116 0.138 RESID 156 (D): 0.585 -0.118 0.032 -0.574 -0.635 -0.058 RESID 157 (I): -1.188 -0.208 1.608 2.279 0.705 0.086 RESID 158 (D): -3.735 0.081 1.451 -0.453 -0.099 0.032 RESID 159 (L): -1.827 -0.253 1.598 1.770 -2.399 0.163 RESID 160 (F): 0.148 0.017 -0.413 -0.542 0.208 -0.348 RESID 161 (G): 0.784 ----- -0.214 -0.108 ----- -0.012 RESID 162 (S): -0.919 -0.179 0.947 0.322 -1.730 0.081 RESID 163 (D): 0.030 -0.035 0.233 -0.008 -0.881 0.187 RESID 164 (N): 0.290 -0.126 1.849 0.361 -0.071 0.122 RESID 165 (E): -2.539 0.000 0.722 0.767 -1.002 0.172 RESID 166 (E): -0.958 0.360 1.027 -0.901 0.956 -0.338 RESID 167 (E): 1.275 0.196 1.353 0.098 0.779 0.204 RESID 168 (D): -0.362 0.359 0.196 -0.553 0.401 -0.287 RESID 169 (K): -0.663 0.129 0.694 0.291 -0.033 -0.234 RESID 170 (E): 0.656 0.095 -0.506 -1.208 0.216 0.270 RESID 171 (A): 1.986 0.117 0.629 -0.686 0.392 -0.944 RESID 172 (A): 0.828 0.227 0.348 -0.342 0.095 0.662 RESID 173 (Q): 0.498 0.094 -0.067 -0.194 0.078 0.397 RESID 174 (L): -0.153 0.207 -0.461 -0.396 0.278 -0.256 RESID 175 (R): 2.341 -0.030 -1.065 0.860 0.956 -0.246 RESID 176 (E): -0.868 -0.109 0.074 -0.292 0.419 0.468 RESID 177 (E): 1.306 0.178 -0.665 -0.512 0.406 -0.397 RESID 178 (R): 0.583 -0.016 -0.330 -0.301 -0.691 0.223 RESID 179 (L): 0.759 0.031 -0.174 0.100 1.026 0.480 RESID 180 (R): 1.630 0.055 -0.957 -0.315 0.859 -0.397 RESID 181 (Q): -0.072 0.013 -1.046 -0.760 1.137 0.211 RESID 182 (Y): -0.750 0.353 -0.209 -1.923 0.045 -0.467 RESID 183 (A): 2.122 0.062 -0.949 -1.451 0.807 0.193 RESID 184 (E): 1.114 -0.042 -1.060 -0.810 0.685 0.381 RESID 185 (K): 1.753 0.102 -0.732 0.526 0.401 0.257 RESID 186 (K): 3.915 -0.019 -1.314 1.331 -0.228 0.058 RESID 187 (A): 3.806 0.183 0.651 -1.767 1.491 -0.327 RESID 188 (K): 0.635 -0.229 2.198 0.742 -1.925 0.056 RESID 189 (K): -0.760 -0.033 -0.378 0.166 0.213 -0.130 RESID 190 (P): ----- -0.145 -0.071 0.887 -0.526 ----- RESID 191 (A): -0.149 -0.080 0.933 0.594 1.254 0.009 RESID 192 (L): 0.973 0.409 1.783 0.030 0.185 0.297 RESID 193 (V): 1.708 -0.071 -0.782 -0.915 0.817 -0.106 RESID 194 (A): -1.506 -0.068 0.869 0.428 -0.412 -0.915 RESID 195 (K): 1.946 0.155 0.733 0.760 0.858 0.497 RESID 196 (S): -1.657 0.452 -0.783 0.497 0.563 -0.201 RESID 197 (S): -4.110 0.122 0.897 -1.006 0.494 0.303 RESID 198 (I): -0.877 -0.070 -1.350 0.660 1.200 -0.232 RESID 199 (L): -0.089 0.060 -0.485 -0.641 3.339 -0.287 RESID 200 (L): 1.133 0.037 -0.973 0.073 0.954 0.215 RESID 201 (D): -2.736 0.470 0.252 -0.840 1.640 -0.178 RESID 202 (V): -1.882 0.340 0.120 0.059 1.154 0.706 RESID 203 (K): -1.122 0.170 0.012 0.562 -1.129 0.687 RESID 204 (P): ----- 0.776 0.089 -0.786 1.312 ----- RESID 205 (W): -3.133 -0.275 -0.047 1.811 0.380 -1.875 RESID 206 (D): -3.760 -0.293 -0.639 1.796 -1.950 0.389 RESID 207 (D): -5.578 -0.107 -1.316 -1.849 -0.882 0.071 RESID 208 (E): 3.673 0.145 0.628 -0.970 0.720 0.405 RESID 209 (T): 2.552 -0.111 0.556 0.926 0.712 0.242 RESID 210 (D): 0.325 0.003 -0.794 -0.406 -0.845 0.560 RESID 211 (M): -0.906 0.481 3.484 -3.533 -3.445 0.322 RESID 212 (A): 6.254 0.231 1.827 0.291 -0.277 -0.049 RESID 213 (Q): 2.840 -0.066 -0.049 -0.259 0.115 -0.844 RESID 214 (L): -0.911 -0.585 -1.104 1.606 1.032 0.358 RESID 215 (E): -0.656 -0.591 -2.094 0.667 -1.427 -0.225 RESID 216 (A): -1.250 -0.124 1.330 -0.088 -0.376 -0.348 RESID 217 (C): -0.697 -0.367 0.130 0.275 -1.858 0.105 RESID 218 (V): 1.397 -0.708 -2.117 1.200 -0.241 0.203 RESID 219 (R): -4.244 -0.805 -0.484 0.795 -0.471 0.305 RESID 220 (S): 1.456 -0.134 0.316 0.990 -0.616 -0.159 RESID 221 (I): 2.093 -0.071 -0.077 0.897 -0.192 0.310 RESID 222 (Q): 2.354 0.247 0.289 -0.897 1.041 -0.026 RESID 223 (L): -1.557 -0.105 0.083 -0.545 0.162 0.065 RESID 224 (D): -0.520 -0.171 0.025 0.262 -0.398 -0.200 RESID 225 (G): -0.401 ----- -0.919 0.640 ----- -0.193 RESID 226 (L): -1.077 0.119 0.538 -0.096 3.796 0.181 RESID 227 (V): 1.417 0.271 2.018 1.810 0.122 -0.344 RESID 228 (W): 5.122 -0.307 1.288 2.143 -1.849 0.491 RESID 229 (G): 6.361 ----- 0.410 -0.476 ----- 0.422 RESID 230 (A): 5.354 -0.076 0.345 0.150 0.397 0.367 RESID 231 (S): -2.797 0.126 0.153 -0.812 2.680 0.446 RESID 232 (K): -7.698 -0.244 -0.330 0.335 0.226 -0.253 RESID 233 (L): 1.264 0.224 1.431 0.098 -0.019 -0.023 RESID 234 (V): -0.024 0.117 -0.302 0.189 1.874 -0.023 RESID 235 (P): ----- 0.304 0.752 0.152 0.935 ----- RESID 236 (V): -2.335 -0.109 -0.380 -0.033 -0.561 0.435 RESID 237 (G): 1.484 ----- 1.443 0.956 ----- 0.183 RESID 238 (Y): ----- -0.253 -0.411 1.659 -1.295 ----- RESID 239 (G): -4.638 ----- 0.407 0.882 ----- 0.146 RESID 240 (I): -4.310 0.168 0.846 -1.104 1.060 -0.027 RESID 241 (R): -0.321 0.085 -0.753 -0.270 -0.423 0.538 RESID 242 (K): -6.222 0.208 -0.614 -1.490 -0.155 -0.208 RESID 243 (L): -3.565 -0.031 -0.544 0.123 1.247 -0.051 RESID 244 (Q): 1.388 0.731 0.779 0.439 1.389 0.026 RESID 245 (I): -1.728 0.508 -1.746 0.263 0.660 0.273 RESID 246 (Q): -1.355 0.453 0.525 -0.199 0.888 -0.574 RESID 247 (C): -7.401 -0.099 -0.774 1.039 1.719 0.069 RESID 248 (V): -3.871 -0.240 1.107 0.857 0.157 -0.597 RESID 249 (V): -3.325 0.616 0.444 -1.084 1.708 -0.007 RESID 250 (E): ----- 0.116 0.083 -0.637 0.257 ----- RESID 251 (D): 1.623 -0.195 0.163 -0.255 0.111 -0.388 RESID 252 (D): -1.664 -0.119 -0.062 -0.227 -0.738 1.007 RESID 253 (K): 0.509 -0.051 0.164 1.409 1.096 0.035 RESID 254 (V): -0.295 -0.033 -1.697 1.371 1.195 -0.532 RESID 255 (G): 0.244 ----- -0.832 -0.254 ----- -0.989 RESID 256 (T): -1.885 -0.333 -0.678 1.004 -1.459 0.223 RESID 257 (D): -1.089 -0.165 -0.071 -0.279 -0.859 -0.154 RESID 258 (L): 5.320 0.062 -0.559 -0.078 0.767 0.041 RESID 259 (L): -0.151 -0.288 -0.218 0.264 1.283 -0.025 RESID 260 (E): -3.312 -0.144 0.204 1.225 0.554 -0.318 RESID 261 (E): 0.662 -0.052 -0.030 0.295 0.238 0.378 RESID 262 (E): -2.692 0.254 -0.013 0.108 0.333 0.909 RESID 263 (I): -0.163 0.523 0.127 0.878 1.287 -0.110 RESID 264 (T): -3.833 -0.490 0.230 0.309 0.357 0.255 RESID 265 (K): -0.861 -0.157 0.857 1.754 -0.021 -0.215 RESID 266 (F): 2.821 0.514 0.549 1.145 -2.337 0.182 RESID 267 (E): 2.640 0.260 -0.689 -0.157 1.942 0.103 RESID 268 (E): 1.660 -0.140 -1.436 -0.058 -0.764 1.436 RESID 269 (H): -1.050 0.100 -0.341 0.595 1.924 -0.718 RESID 270 (V): -2.821 -0.499 -2.446 0.569 0.954 0.175 RESID 271 (Q): -1.621 -0.401 0.189 -0.626 -0.473 -0.428 RESID 272 (S): -3.098 -0.238 -1.137 0.555 -1.614 -0.077 RESID 273 (V): -5.653 0.643 -2.423 -1.858 2.392 -0.014 RESID 274 (D): -4.957 0.180 -0.242 -0.461 0.541 0.467 RESID 275 (I): -0.973 -0.136 -0.872 0.882 0.064 0.249 RESID 276 (A): 1.200 -0.033 1.429 0.365 -0.422 -0.046 RESID 277 (A): 0.071 -0.102 0.477 0.933 0.594 0.480 RESID 278 (F): -0.067 -0.234 0.096 0.126 -0.373 -0.151 RESID 279 (N): -3.736 0.012 0.054 0.022 0.796 -0.118 RESID 280 (K): 1.104 0.279 1.118 1.122 -0.830 0.403 DATA CS_STAT_INFO N RMS: 2.628 ppm Count: 125 Average Difference: 0.403 +/- 2.608 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 138 Average Difference: -0.023 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.969 ppm Count: 131 Average Difference: -0.062 +/- 0.971 ppm DATA CS_STAT_INFO CA RMS: 0.929 ppm Count: 131 Average Difference: -0.141 +/- 0.922 ppm DATA CS_STAT_INFO CB RMS: 1.145 ppm Count: 124 Average Difference: -0.228 +/- 1.127 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 125 Average Difference: -0.038 +/- 0.419 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.487 4.487 4.375 0.112 RESID 150 (P): C 177.579 177.579 176.950 0.629 RESID 150 (P): CA 63.584 63.584 63.814 -0.230 RESID 150 (P): CB 32.169 32.169 31.007 1.162 RESID 151 (G): N 111.196 111.196 113.510 -2.314 RESID 151 (G): C 174.909 174.909 174.062 0.847 RESID 151 (G): CA 45.352 45.352 44.735 0.617 RESID 151 (G): H 8.773 8.773 8.590 0.183 RESID 152 (S): N 115.921 115.921 114.342 1.579 RESID 152 (S): HA 4.517 4.517 4.161 0.356 RESID 152 (S): C 174.334 174.334 174.474 -0.140 RESID 152 (S): CA 58.311 58.311 59.065 -0.754 RESID 152 (S): CB 64.010 64.010 62.170 1.840 RESID 152 (S): H 8.244 8.244 7.964 0.280 RESID 153 (E): N 122.697 122.697 121.669 1.028 RESID 153 (E): HA 4.322 4.322 4.098 0.224 RESID 153 (E): C 176.551 176.551 176.764 -0.213 RESID 153 (E): CA 57.108 57.108 57.967 -0.858 RESID 153 (E): CB 29.866 29.866 29.977 -0.111 RESID 153 (E): H 8.722 8.722 8.754 -0.032 RESID 154 (D): N 120.310 120.310 119.743 0.567 RESID 154 (D): HA 4.592 4.592 4.612 -0.019 RESID 154 (D): C 176.081 176.081 175.520 0.561 RESID 154 (D): CA 54.642 54.642 53.593 1.049 RESID 154 (D): CB 41.253 41.253 40.508 0.744 RESID 154 (D): H 8.261 8.261 8.102 0.159 RESID 155 (D): N 120.450 120.450 123.451 -3.001 RESID 155 (D): HA 4.593 4.593 4.721 -0.128 RESID 155 (D): C 176.088 176.088 174.781 1.307 RESID 155 (D): CA 54.520 54.520 54.637 -0.117 RESID 155 (D): CB 41.095 41.095 42.353 -1.258 RESID 155 (D): H 8.160 8.160 8.480 -0.320 RESID 156 (D): N 120.662 120.662 124.705 -4.043 RESID 156 (D): HA 4.596 4.596 4.782 -0.186 RESID 156 (D): C 176.305 176.305 175.908 0.397 RESID 156 (D): CA 54.566 54.566 53.478 1.088 RESID 156 (D): CB 41.200 41.200 41.212 -0.013 RESID 156 (D): H 8.282 8.282 8.398 -0.116 RESID 157 (I): N 120.543 120.543 124.209 -3.666 RESID 157 (I): HA 4.097 4.097 4.320 -0.223 RESID 157 (I): C 175.969 175.969 175.397 0.572 RESID 157 (I): CA 61.583 61.583 59.620 1.963 RESID 157 (I): CB 39.023 39.023 39.544 -0.521 RESID 157 (I): H 7.922 7.922 8.341 -0.419 RESID 158 (D): N 123.990 123.990 125.655 -1.665 RESID 158 (D): HA 4.595 4.595 4.569 0.026 RESID 158 (D): C 176.416 176.416 174.902 1.514 RESID 158 (D): CA 54.353 54.353 53.730 0.623 RESID 158 (D): CB 41.060 41.060 41.343 -0.283 RESID 158 (D): H 8.370 8.370 8.446 -0.076 RESID 159 (L): N 123.071 123.071 123.360 -0.289 RESID 159 (L): HA 4.192 4.192 4.613 -0.421 RESID 159 (L): C 177.491 177.491 176.138 1.353 RESID 159 (L): CA 55.597 55.597 54.040 1.557 RESID 159 (L): CB 41.930 41.930 43.126 -1.196 RESID 159 (L): H 8.100 8.100 8.281 -0.181 RESID 160 (F): N 119.602 119.602 122.524 -2.922 RESID 160 (F): HA 4.624 4.624 4.742 -0.118 RESID 160 (F): C 176.573 176.573 176.014 0.559 RESID 160 (F): CA 58.000 58.000 58.052 -0.052 RESID 160 (F): CB 39.456 39.456 40.247 -0.791 RESID 160 (F): H 8.203 8.203 8.693 -0.489 RESID 161 (G): N 110.253 110.253 111.350 -1.097 RESID 161 (G): C 174.200 174.200 173.008 1.192 RESID 161 (G): CA 45.527 45.527 44.767 0.760 RESID 161 (G): H 8.252 8.252 8.311 -0.059 RESID 162 (S): N 115.670 115.670 115.603 0.067 RESID 162 (S): HA 4.517 4.517 4.604 -0.087 RESID 162 (S): C 174.334 174.334 174.051 0.283 RESID 162 (S): CA 58.337 58.337 57.461 0.876 RESID 162 (S): CB 64.000 64.000 63.778 0.222 RESID 162 (S): H 8.264 8.264 8.223 0.041 RESID 163 (D): N 122.200 122.200 127.639 -5.439 RESID 163 (D): HA 4.647 4.647 4.731 -0.084 RESID 163 (D): C 176.013 176.013 175.186 0.827 RESID 163 (D): CA 54.519 54.519 54.181 0.338 RESID 163 (D): CB 41.059 41.059 40.323 0.736 RESID 163 (D): H 8.506 8.506 8.743 -0.237 RESID 164 (N): N 118.818 118.818 120.719 -1.901 RESID 164 (N): HA 4.716 4.716 4.911 -0.195 RESID 164 (N): C 175.342 175.342 174.673 0.669 RESID 164 (N): CA 53.462 53.462 52.063 1.399 RESID 164 (N): CB 39.187 39.187 41.155 -1.968 RESID 164 (N): H 8.341 8.341 7.862 0.479 RESID 165 (E): N 121.575 121.575 120.442 1.133 RESID 165 (E): HA 4.270 4.270 4.408 -0.138 RESID 165 (E): C 176.842 176.842 175.736 1.106 RESID 165 (E): CA 57.136 57.136 55.999 1.137 RESID 165 (E): CB 30.211 30.211 30.197 0.014 RESID 165 (E): H 8.458 8.458 8.772 -0.314 RESID 166 (E): N 121.335 121.335 121.753 -0.418 RESID 166 (E): HA 4.256 4.256 4.292 -0.036 RESID 166 (E): C 176.842 176.842 177.854 -1.012 RESID 166 (E): CA 57.100 57.100 58.311 -1.211 RESID 166 (E): CB 30.236 30.236 30.382 -0.146 RESID 166 (E): H 8.410 8.410 8.718 -0.308 RESID 167 (E): N 122.117 122.117 121.037 1.080 RESID 167 (E): HA 4.227 4.227 3.984 0.243 RESID 167 (E): C 176.573 176.573 178.354 -1.781 RESID 167 (E): CA 57.020 57.020 59.646 -2.626 RESID 167 (E): CB 30.528 30.528 29.271 1.257 RESID 167 (E): H 8.354 8.354 8.761 -0.407 RESID 168 (D): N 122.036 122.036 116.626 5.410 RESID 168 (D): HA 4.628 4.628 4.597 0.031 RESID 168 (D): C 176.800 176.800 178.058 -1.258 RESID 168 (D): CA 54.520 54.520 55.783 -1.263 RESID 168 (D): CB 41.418 41.418 40.532 0.886 RESID 168 (D): H 8.383 8.383 8.385 -0.002 RESID 169 (K): N 123.209 123.209 121.438 1.771 RESID 169 (K): HA 4.146 4.146 4.104 0.042 RESID 169 (K): C 178.320 178.320 178.637 -0.317 RESID 169 (K): CA 58.378 58.378 58.508 -0.130 RESID 169 (K): CB 32.556 32.556 32.315 0.241 RESID 169 (K): H 8.409 8.409 8.056 0.353 RESID 170 (E): N 120.540 120.540 118.512 2.028 RESID 170 (E): HA 4.152 4.152 4.082 0.070 RESID 170 (E): C 178.163 178.163 178.806 -0.643 RESID 170 (E): CA 58.318 58.318 59.096 -0.778 RESID 170 (E): CB 29.525 29.525 29.240 0.285 RESID 170 (E): H 8.351 8.351 8.225 0.126 RESID 171 (A): N 123.622 123.622 121.825 1.797 RESID 171 (A): HA 4.165 4.165 4.094 0.071 RESID 171 (A): C 180.021 180.021 179.558 0.463 RESID 171 (A): CA 54.356 54.356 55.030 -0.674 RESID 171 (A): CB 18.497 18.497 18.100 0.397 RESID 171 (A): H 8.124 8.124 7.523 0.601 RESID 172 (A): N 121.918 121.918 120.552 1.366 RESID 172 (A): HA 4.105 4.105 3.947 0.158 RESID 172 (A): C 179.820 179.820 180.061 -0.241 RESID 172 (A): CA 54.824 54.824 55.041 -0.217 RESID 172 (A): CB 18.568 18.568 18.151 0.417 RESID 172 (A): H 8.252 8.252 8.107 0.145 RESID 173 (Q): N 118.383 118.383 118.532 -0.149 RESID 173 (Q): HA 4.152 4.152 4.000 0.152 RESID 173 (Q): C 178.230 178.230 178.674 -0.444 RESID 173 (Q): CA 58.251 58.251 58.959 -0.708 RESID 173 (Q): CB 28.396 28.396 28.716 -0.320 RESID 173 (Q): H 8.105 8.105 7.759 0.346 RESID 174 (L): N 121.050 121.050 119.737 1.313 RESID 174 (L): HA 4.204 4.204 4.096 0.108 RESID 174 (L): C 179.014 179.014 179.430 -0.416 RESID 174 (L): CA 57.313 57.313 57.739 -0.426 RESID 174 (L): CB 41.732 41.732 41.579 0.153 RESID 174 (L): H 7.919 7.919 8.026 -0.107 RESID 175 (R): N 120.404 120.404 118.375 2.029 RESID 175 (R): HA 4.051 4.051 4.004 0.047 RESID 175 (R): C 178.163 178.163 178.544 -0.381 RESID 175 (R): CA 59.182 59.182 58.492 0.690 RESID 175 (R): CB 30.196 30.196 29.250 0.946 RESID 175 (R): H 8.017 8.017 8.515 -0.498 RESID 176 (E): N 119.151 119.151 120.439 -1.288 RESID 176 (E): HA 4.065 4.065 4.030 0.035 RESID 176 (E): C 178.828 178.828 178.947 -0.119 RESID 176 (E): CA 58.803 58.803 59.605 -0.802 RESID 176 (E): CB 29.940 29.940 29.505 0.435 RESID 176 (E): H 8.144 8.144 8.144 0.000 RESID 177 (E): N 120.445 120.445 119.076 1.369 RESID 177 (E): HA 4.139 4.139 4.000 0.139 RESID 177 (E): C 178.566 178.566 178.863 -0.297 RESID 177 (E): CA 58.903 58.903 59.254 -0.351 RESID 177 (E): CB 29.559 29.559 29.514 0.045 RESID 177 (E): H 8.156 8.156 8.011 0.145 RESID 178 (R): N 120.130 120.130 120.655 -0.525 RESID 178 (R): HA 4.126 4.126 4.067 0.059 RESID 178 (R): C 178.656 178.656 178.974 -0.318 RESID 178 (R): CA 58.903 58.903 59.444 -0.541 RESID 178 (R): CB 29.559 29.559 30.231 -0.672 RESID 178 (R): H 8.158 8.158 8.142 0.016 RESID 179 (L): N 120.150 120.150 118.323 1.827 RESID 179 (L): HA 4.193 4.193 4.208 -0.015 RESID 179 (L): C 179.350 179.350 179.483 -0.133 RESID 179 (L): CA 57.361 57.361 57.291 0.070 RESID 179 (L): CB 41.831 41.831 41.008 0.823 RESID 179 (L): H 8.077 8.077 8.275 -0.198 RESID 180 (R): N 120.794 120.794 119.414 1.380 RESID 180 (R): HA 4.164 4.164 4.003 0.161 RESID 180 (R): C 178.202 178.202 179.072 -0.870 RESID 180 (R): CA 58.243 58.243 59.953 -1.710 RESID 180 (R): CB 30.176 30.176 30.193 -0.017 RESID 180 (R): H 8.013 8.013 8.029 -0.016 RESID 181 (Q): N 119.140 119.140 119.060 0.080 RESID 181 (Q): HA 4.149 4.149 4.066 0.083 RESID 181 (Q): C 177.603 177.603 178.287 -0.684 RESID 181 (Q): CA 57.776 57.776 58.787 -1.011 RESID 181 (Q): CB 29.926 29.926 28.765 1.161 RESID 181 (Q): H 8.143 8.143 8.526 -0.383 RESID 182 (Y): N 120.122 120.122 121.685 -1.563 RESID 182 (Y): HA 4.432 4.432 4.070 0.362 RESID 182 (Y): C 176.839 176.839 176.703 0.136 RESID 182 (Y): CA 59.567 59.567 61.605 -2.038 RESID 182 (Y): CB 38.411 38.411 38.447 -0.036 RESID 182 (Y): H 8.099 8.099 8.370 -0.271 RESID 183 (A): N 123.102 123.102 119.864 3.238 RESID 183 (A): HA 4.145 4.145 4.149 -0.004 RESID 183 (A): C 179.059 179.059 178.993 0.066 RESID 183 (A): CA 53.922 53.922 54.669 -0.747 RESID 183 (A): CB 18.804 18.804 18.121 0.683 RESID 183 (A): H 8.037 8.037 7.748 0.288 RESID 184 (E): N 119.151 119.151 118.102 1.049 RESID 184 (E): HA 4.136 4.136 4.182 -0.046 RESID 184 (E): C 177.626 177.626 177.870 -0.244 RESID 184 (E): CA 57.818 57.818 58.034 -0.216 RESID 184 (E): CB 30.045 30.045 29.897 0.148 RESID 184 (E): H 8.142 8.142 7.464 0.678 RESID 185 (K): N 120.890 120.890 116.792 4.098 RESID 185 (K): HA 4.171 4.171 4.112 0.059 RESID 185 (K): C 177.470 177.470 177.553 -0.083 RESID 185 (K): CA 58.602 58.602 56.380 2.222 RESID 185 (K): CB 32.826 32.826 32.787 0.039 RESID 185 (K): H 8.017 8.017 7.980 0.037 RESID 186 (K): N 120.890 120.890 118.720 2.170 RESID 186 (K): HA 4.191 4.191 4.100 0.091 RESID 186 (K): C 176.653 176.653 176.975 -0.322 RESID 186 (K): CA 57.625 57.625 57.117 0.508 RESID 186 (K): CB 32.767 32.767 32.458 0.309 RESID 186 (K): H 8.018 8.018 7.551 0.467 RESID 187 (A): N 123.740 123.740 127.339 -3.599 RESID 187 (A): HA 4.257 4.257 3.923 0.334 RESID 187 (A): C 177.670 177.670 177.030 0.640 RESID 187 (A): CA 52.582 52.582 53.517 -0.935 RESID 187 (A): CB 19.211 19.211 17.696 1.515 RESID 187 (A): H 7.979 7.979 8.631 -0.652 RESID 188 (K): N 120.535 120.535 119.909 0.626 RESID 188 (K): HA 4.283 4.283 3.975 0.308 RESID 188 (K): C 176.390 176.390 175.243 1.147 RESID 188 (K): CA 56.275 56.275 56.781 -0.506 RESID 188 (K): CB 33.110 33.110 30.100 3.010 RESID 188 (K): H 8.086 8.086 8.247 -0.161 RESID 189 (K): N 124.424 124.424 123.378 1.046 RESID 189 (K): HA 4.582 4.582 4.663 -0.081 RESID 189 (K): C 174.468 174.468 175.820 -1.352 RESID 189 (K): CA 54.310 54.310 54.731 -0.421 RESID 189 (K): CB 32.637 32.637 32.372 0.265 RESID 189 (K): H 8.273 8.273 8.351 -0.078 RESID 190 (P): HA 4.391 4.391 4.319 0.072 RESID 190 (P): C 176.462 176.462 175.754 0.708 RESID 190 (P): CA 63.020 63.020 63.704 -0.684 RESID 190 (P): CB 32.070 32.070 32.142 -0.072 RESID 191 (A): N 124.610 124.610 120.197 4.413 RESID 191 (A): HA 4.287 4.287 4.348 -0.061 RESID 191 (A): C 177.538 177.538 175.287 2.251 RESID 191 (A): CA 52.358 52.358 51.491 0.867 RESID 191 (A): CB 19.169 19.169 20.529 -1.360 RESID 191 (A): H 8.379 8.379 7.512 0.867 RESID 192 (L): N 122.190 122.190 120.181 2.009 RESID 192 (L): HA 4.370 4.370 4.227 0.143 RESID 192 (L): C 176.946 176.946 177.110 -0.164 RESID 192 (L): CA 54.925 54.925 55.494 -0.569 RESID 192 (L): CB 42.356 42.356 42.017 0.339 RESID 192 (L): H 8.213 8.213 8.276 -0.063 RESID 193 (V): N 122.217 122.217 117.092 5.125 RESID 193 (V): HA 4.118 4.118 3.790 0.328 RESID 193 (V): C 175.141 175.141 174.579 0.562 RESID 193 (V): CA 61.616 61.616 62.486 -0.870 RESID 193 (V): CB 33.329 33.329 30.820 2.509 RESID 193 (V): H 8.098 8.098 8.544 -0.446 RESID 194 (A): N 129.928 129.928 128.650 1.278 RESID 194 (A): HA 4.387 4.387 4.782 -0.395 RESID 194 (A): C 177.149 177.149 175.671 1.478 RESID 194 (A): CA 52.611 52.611 50.543 2.068 RESID 194 (A): CB 19.156 19.156 22.050 -2.894 RESID 194 (A): H 8.462 8.462 8.693 -0.231 RESID 195 (K): N 123.735 123.735 120.507 3.228 RESID 195 (K): HA 5.477 5.477 5.264 0.213 RESID 195 (K): C 176.417 176.417 175.831 0.586 RESID 195 (K): CA 55.436 55.436 54.932 0.504 RESID 195 (K): CB 37.688 37.688 35.352 2.336 RESID 195 (K): H 8.657 8.657 8.530 0.127 RESID 196 (S): N 115.838 115.838 119.133 -3.295 RESID 196 (S): HA 5.108 5.108 4.712 0.396 RESID 196 (S): C 171.888 171.888 172.485 -0.597 RESID 196 (S): CA 58.247 58.247 57.918 0.329 RESID 196 (S): CB 65.725 65.725 66.129 -0.404 RESID 196 (S): H 8.857 8.857 8.919 -0.062 RESID 197 (S): N 118.057 118.057 120.636 -2.579 RESID 197 (S): HA 5.223 5.223 5.518 -0.295 RESID 197 (S): C 174.114 174.114 173.009 1.105 RESID 197 (S): CA 55.994 55.994 56.313 -0.319 RESID 197 (S): CB 64.110 64.110 64.097 0.014 RESID 197 (S): H 9.135 9.135 9.077 0.058 RESID 198 (I): N 127.665 127.665 128.316 -0.651 RESID 198 (I): HA 4.741 4.741 4.947 -0.206 RESID 198 (I): C 173.818 173.818 175.184 -1.366 RESID 198 (I): CA 60.480 60.480 59.823 0.657 RESID 198 (I): CB 40.878 40.878 40.399 0.479 RESID 198 (I): H 9.031 9.031 9.173 -0.142 RESID 199 (L): N 128.945 128.945 128.245 0.700 RESID 199 (L): HA 5.026 5.026 5.144 -0.118 RESID 199 (L): C 175.234 175.234 175.759 -0.525 RESID 199 (L): CA 53.514 53.514 54.008 -0.493 RESID 199 (L): CB 45.520 45.520 43.197 2.322 RESID 199 (L): H 8.752 8.752 9.157 -0.405 RESID 200 (L): N 127.146 127.146 125.032 2.114 RESID 200 (L): HA 5.038 5.038 5.022 0.016 RESID 200 (L): C 174.581 174.581 175.316 -0.735 RESID 200 (L): CA 54.232 54.232 53.985 0.247 RESID 200 (L): CB 44.702 44.702 44.491 0.211 RESID 200 (L): H 9.350 9.350 9.096 0.254 RESID 201 (D): N 121.528 121.528 122.701 -1.173 RESID 201 (D): HA 5.514 5.514 5.245 0.269 RESID 201 (D): C 175.779 175.779 175.700 0.079 RESID 201 (D): CA 52.503 52.503 52.435 0.068 RESID 201 (D): CB 43.726 43.726 41.626 2.100 RESID 201 (D): H 8.972 8.972 8.918 0.054 RESID 202 (V): N 125.557 125.557 123.878 1.679 RESID 202 (V): HA 4.536 4.536 4.347 0.189 RESID 202 (V): C 174.736 174.736 175.306 -0.570 RESID 202 (V): CA 61.286 61.286 61.558 -0.272 RESID 202 (V): CB 32.529 32.529 32.506 0.023 RESID 202 (V): H 9.815 9.815 9.083 0.732 RESID 203 (K): N 128.321 128.321 128.148 0.173 RESID 203 (K): HA 4.818 4.818 4.916 -0.098 RESID 203 (K): C 174.191 174.191 174.326 -0.135 RESID 203 (K): CA 53.757 53.757 52.745 1.012 RESID 203 (K): CB 32.670 32.670 35.276 -2.606 RESID 203 (K): H 8.752 8.752 9.034 -0.282 RESID 204 (P): HA 5.454 5.454 4.858 0.596 RESID 204 (P): C 176.677 176.677 176.294 0.383 RESID 204 (P): CA 61.390 61.390 62.128 -0.738 RESID 204 (P): CB 33.920 33.920 32.764 1.156 RESID 205 (W): N 117.327 117.327 119.818 -2.491 RESID 205 (W): HA 4.269 4.269 4.527 -0.258 RESID 205 (W): C 176.697 176.697 176.906 -0.209 RESID 205 (W): CA 60.695 60.695 59.741 0.954 RESID 205 (W): CB 30.586 30.586 30.197 0.389 RESID 205 (W): H 6.870 6.870 8.408 -1.538 RESID 206 (D): N 113.231 113.231 115.434 -2.203 RESID 206 (D): HA 4.605 4.605 4.754 -0.149 RESID 206 (D): C 175.608 175.608 176.313 -0.705 RESID 206 (D): CA 54.141 54.141 52.747 1.394 RESID 206 (D): CB 41.312 41.312 42.456 -1.144 RESID 206 (D): H 8.165 8.165 8.035 0.130 RESID 207 (D): N 115.430 115.430 120.071 -4.641 RESID 207 (D): HA 4.351 4.351 4.426 -0.075 RESID 207 (D): C 176.230 176.230 177.152 -0.922 RESID 207 (D): CA 55.425 55.425 57.088 -1.663 RESID 207 (D): CB 40.016 40.016 40.712 -0.696 RESID 207 (D): H 8.868 8.868 8.755 0.113 RESID 208 (E): N 120.067 120.067 118.475 1.592 RESID 208 (E): HA 4.442 4.442 4.170 0.272 RESID 208 (E): C 177.522 177.522 176.776 0.746 RESID 208 (E): CA 55.984 55.984 57.590 -1.607 RESID 208 (E): CB 30.494 30.494 30.151 0.344 RESID 208 (E): H 8.776 8.776 7.983 0.793 RESID 209 (T): N 120.588 120.588 116.920 3.668 RESID 209 (T): HA 4.169 4.169 4.279 -0.110 RESID 209 (T): C 174.207 174.207 173.201 1.006 RESID 209 (T): CA 64.722 64.722 63.350 1.372 RESID 209 (T): CB 70.012 70.012 69.445 0.567 RESID 209 (T): H 7.725 7.725 7.466 0.259 RESID 210 (D): N 127.978 127.978 127.294 0.684 RESID 210 (D): HA 4.579 4.579 4.673 -0.094 RESID 210 (D): C 176.339 176.339 176.795 -0.456 RESID 210 (D): CA 54.042 54.042 54.063 -0.021 RESID 210 (D): CB 40.894 40.894 41.821 -0.926 RESID 210 (D): H 9.262 9.262 8.726 0.536 RESID 211 (M): N 125.896 125.896 125.392 0.504 RESID 211 (M): HA 4.590 4.590 4.285 0.305 RESID 211 (M): C 180.433 180.433 177.154 3.279 RESID 211 (M): CA 55.460 55.460 58.129 -2.669 RESID 211 (M): CB 29.162 29.162 32.594 -3.432 RESID 211 (M): H 8.858 8.858 8.767 0.091 RESID 212 (A): N 126.374 126.374 122.241 4.133 RESID 212 (A): HA 4.276 4.276 4.110 0.166 RESID 212 (A): C 181.102 181.102 179.383 1.719 RESID 212 (A): CA 55.227 55.227 54.903 0.324 RESID 212 (A): CB 17.521 17.521 18.163 -0.642 RESID 212 (A): H 8.366 8.366 7.716 0.650 RESID 213 (Q): N 121.014 121.014 118.116 2.898 RESID 213 (Q): HA 3.923 3.923 4.040 -0.117 RESID 213 (Q): C 178.114 178.114 178.076 0.038 RESID 213 (Q): CA 58.183 58.183 58.034 0.149 RESID 213 (Q): CB 28.279 28.279 27.995 0.284 RESID 213 (Q): H 7.855 7.855 8.739 -0.884 RESID 214 (L): N 121.166 121.166 121.906 -0.740 RESID 214 (L): HA 3.345 3.345 4.029 -0.684 RESID 214 (L): C 178.005 178.005 178.958 -0.953 RESID 214 (L): CA 60.252 60.252 58.091 2.161 RESID 214 (L): CB 42.517 42.517 41.514 1.003 RESID 214 (L): H 8.192 8.192 7.561 0.631 RESID 215 (E): N 118.687 118.687 119.643 -0.956 RESID 215 (E): HA 3.324 3.324 3.924 -0.600 RESID 215 (E): C 176.604 176.604 178.487 -1.883 RESID 215 (E): CA 60.127 60.127 59.498 0.629 RESID 215 (E): CB 28.297 28.297 29.625 -1.327 RESID 215 (E): H 7.902 7.902 7.632 0.270 RESID 216 (A): N 120.792 120.792 121.968 -1.176 RESID 216 (A): HA 3.821 3.821 3.911 -0.090 RESID 216 (A): C 181.102 181.102 179.779 1.323 RESID 216 (A): CA 54.941 54.941 54.958 -0.017 RESID 216 (A): CB 17.449 17.449 18.027 -0.579 RESID 216 (A): H 7.763 7.763 7.613 0.150 RESID 217 (C): N 116.592 116.592 116.958 -0.366 RESID 217 (C): HA 3.433 3.433 3.579 -0.146 RESID 217 (C): C 177.522 177.522 177.072 0.450 RESID 217 (C): CA 63.830 63.830 62.437 1.393 RESID 217 (C): CB 24.440 24.440 25.934 -1.494 RESID 217 (C): H 8.002 8.002 7.791 0.211 RESID 218 (V): N 121.495 121.495 119.739 1.756 RESID 218 (V): HA 3.171 3.171 3.955 -0.784 RESID 218 (V): C 175.732 175.732 178.168 -2.436 RESID 218 (V): CA 67.517 67.517 65.820 1.697 RESID 218 (V): CB 31.103 31.103 31.120 -0.017 RESID 218 (V): H 7.537 7.537 7.388 0.149 RESID 219 (R): N 112.233 112.233 116.208 -3.975 RESID 219 (R): HA 2.754 2.754 3.751 -0.997 RESID 219 (R): C 176.308 176.308 176.739 -0.431 RESID 219 (R): CA 58.195 58.195 57.623 0.572 RESID 219 (R): CB 29.262 29.262 29.350 -0.088 RESID 219 (R): H 7.839 7.839 7.782 0.057 RESID 220 (S): N 114.342 114.342 113.476 0.866 RESID 220 (S): HA 4.347 4.347 4.387 -0.040 RESID 220 (S): C 174.752 174.752 174.583 0.169 RESID 220 (S): CA 59.704 59.704 58.513 1.191 RESID 220 (S): CB 63.381 63.381 63.981 -0.600 RESID 220 (S): H 7.469 7.469 7.537 -0.068 RESID 221 (I): N 125.718 125.718 124.191 1.527 RESID 221 (I): HA 4.038 4.038 4.196 -0.158 RESID 221 (I): C 175.405 175.405 175.163 0.242 RESID 221 (I): CA 63.541 63.541 61.956 1.585 RESID 221 (I): CB 38.013 38.013 37.707 0.306 RESID 221 (I): H 7.755 7.755 7.416 0.339 RESID 222 (Q): N 130.962 130.962 129.115 1.847 RESID 222 (Q): HA 4.899 4.899 4.652 0.247 RESID 222 (Q): C 174.549 174.549 174.349 0.200 RESID 222 (Q): CA 54.505 54.505 55.519 -1.014 RESID 222 (Q): CB 30.211 30.211 28.672 1.539 RESID 222 (Q): H 8.553 8.553 8.712 -0.159 RESID 223 (L): N 124.833 124.833 126.062 -1.229 RESID 223 (L): HA 4.599 4.599 4.712 -0.113 RESID 223 (L): C 175.919 175.919 175.925 -0.006 RESID 223 (L): CA 53.188 53.188 53.776 -0.588 RESID 223 (L): CB 45.993 45.993 45.773 0.220 RESID 223 (L): H 8.275 8.275 8.068 0.207 RESID 224 (D): N 123.048 123.048 124.251 -1.203 RESID 224 (D): HA 4.354 4.354 4.560 -0.206 RESID 224 (D): C 176.433 176.433 176.825 -0.392 RESID 224 (D): CA 55.873 55.873 55.576 0.297 RESID 224 (D): CB 40.390 40.390 41.534 -1.144 RESID 224 (D): H 8.545 8.545 8.659 -0.114 RESID 225 (G): N 111.619 111.619 110.969 0.650 RESID 225 (G): C 172.261 172.261 173.496 -1.235 RESID 225 (G): CA 45.500 45.500 44.908 0.592 RESID 225 (G): H 8.494 8.494 8.729 -0.235 RESID 226 (L): N 121.051 121.051 122.665 -1.614 RESID 226 (L): HA 4.896 4.896 4.595 0.301 RESID 226 (L): C 175.483 175.483 174.790 0.693 RESID 226 (L): CA 53.933 53.933 53.923 0.010 RESID 226 (L): CB 45.396 45.396 41.414 3.982 RESID 226 (L): H 7.624 7.624 7.354 0.270 RESID 227 (V): N 127.451 127.451 126.689 0.762 RESID 227 (V): HA 4.372 4.372 4.135 0.237 RESID 227 (V): C 176.433 176.433 174.744 1.689 RESID 227 (V): CA 61.598 61.598 60.397 1.201 RESID 227 (V): CB 34.819 34.819 33.460 1.359 RESID 227 (V): H 8.509 8.509 8.798 -0.289 RESID 228 (W): N 129.260 129.260 127.946 1.314 RESID 228 (W): HA 4.707 4.707 4.898 -0.191 RESID 228 (W): C 177.117 177.117 176.273 0.844 RESID 228 (W): CA 58.314 58.314 56.918 1.396 RESID 228 (W): CB 31.472 31.472 31.038 0.434 RESID 228 (W): H 8.964 8.964 8.758 0.206 RESID 229 (G): N 114.266 114.266 110.759 3.507 RESID 229 (G): C 173.195 173.195 172.728 0.467 RESID 229 (G): CA 43.825 43.825 44.083 -0.258 RESID 229 (G): H 9.276 9.276 8.731 0.545 RESID 230 (A): N 126.413 126.413 122.593 3.820 RESID 230 (A): HA 4.461 4.461 4.687 -0.226 RESID 230 (A): C 176.697 176.697 176.200 0.497 RESID 230 (A): CA 52.641 52.641 51.243 1.398 RESID 230 (A): CB 20.193 20.193 20.196 -0.003 RESID 230 (A): H 8.529 8.529 8.171 0.358 RESID 231 (S): N 112.657 112.657 114.539 -1.882 RESID 231 (S): HA 5.635 5.635 5.797 -0.162 RESID 231 (S): C 173.615 173.615 173.472 0.143 RESID 231 (S): CA 56.365 56.365 56.556 -0.191 RESID 231 (S): CB 67.268 67.268 66.102 1.166 RESID 231 (S): H 8.749 8.749 8.321 0.428 RESID 232 (K): N 117.242 117.242 121.580 -4.338 RESID 232 (K): HA 4.560 4.560 4.796 -0.236 RESID 232 (K): C 173.989 173.989 174.113 -0.124 RESID 232 (K): CA 55.400 55.400 55.035 0.365 RESID 232 (K): CB 36.194 36.194 36.099 0.095 RESID 232 (K): H 8.878 8.878 9.092 -0.214 RESID 233 (L): N 121.600 121.600 118.296 3.304 RESID 233 (L): HA 5.335 5.335 5.619 -0.284 RESID 233 (L): C 177.491 177.491 175.550 1.941 RESID 233 (L): CA 53.444 53.444 52.983 0.461 RESID 233 (L): CB 42.834 42.834 44.296 -1.462 RESID 233 (L): H 8.563 8.563 8.535 0.028 RESID 234 (V): N 124.838 124.838 123.848 0.990 RESID 234 (V): HA 4.645 4.645 4.600 0.045 RESID 234 (V): C 173.901 173.901 174.393 -0.492 RESID 234 (V): CA 59.264 59.264 58.652 0.612 RESID 234 (V): CB 35.101 35.101 33.447 1.654 RESID 234 (V): H 8.943 8.943 9.039 -0.096 RESID 235 (P): HA 4.643 4.643 4.594 0.049 RESID 235 (P): C 177.132 177.132 176.224 0.908 RESID 235 (P): CA 63.699 63.699 62.999 0.700 RESID 235 (P): CB 32.533 32.533 31.686 0.847 RESID 236 (V): N 118.154 118.154 121.881 -3.727 RESID 236 (V): HA 4.445 4.445 4.577 -0.132 RESID 236 (V): C 175.577 175.577 176.092 -0.515 RESID 236 (V): CA 61.591 61.591 61.773 -0.182 RESID 236 (V): CB 32.572 32.572 32.876 -0.304 RESID 236 (V): H 8.542 8.542 8.431 0.111 RESID 237 (G): N 110.140 110.140 107.692 2.448 RESID 237 (G): C 174.020 174.020 172.310 1.710 RESID 237 (G): CA 45.031 45.031 44.834 0.197 RESID 237 (G): H 7.768 7.768 7.559 0.209 RESID 238 (Y): HA 4.225 4.225 4.471 -0.246 RESID 238 (Y): C 176.091 176.091 176.725 -0.634 RESID 238 (Y): CA 59.020 59.020 58.294 0.726 RESID 238 (Y): CB 35.844 35.844 37.698 -1.854 RESID 239 (G): N 107.953 107.953 114.454 -6.501 RESID 239 (G): C 173.911 173.911 173.934 -0.023 RESID 239 (G): CA 45.713 45.713 45.056 0.657 RESID 239 (G): H 8.384 8.384 8.478 -0.094 RESID 240 (I): N 120.226 120.226 124.809 -4.583 RESID 240 (I): HA 4.164 4.164 4.184 -0.020 RESID 240 (I): C 175.701 175.701 174.886 0.815 RESID 240 (I): CA 60.632 60.632 60.788 -0.156 RESID 240 (I): CB 38.904 38.904 36.955 1.949 RESID 240 (I): H 7.760 7.760 7.359 0.401 RESID 241 (R): N 126.823 126.823 125.753 1.070 RESID 241 (R): HA 5.014 5.014 5.003 0.011 RESID 241 (R): C 174.300 174.300 175.235 -0.935 RESID 241 (R): CA 54.670 54.670 54.560 0.110 RESID 241 (R): CB 32.922 32.922 34.679 -1.757 RESID 241 (R): H 8.808 8.808 8.352 0.456 RESID 242 (K): N 115.451 115.451 120.643 -5.192 RESID 242 (K): HA 4.826 4.826 5.144 -0.318 RESID 242 (K): C 174.347 174.347 175.292 -0.945 RESID 242 (K): CA 53.377 53.377 53.553 -0.177 RESID 242 (K): CB 34.960 34.960 34.587 0.374 RESID 242 (K): H 8.706 8.706 8.821 -0.115 RESID 243 (L): N 122.960 122.960 125.821 -2.861 RESID 243 (L): HA 4.739 4.739 5.028 -0.289 RESID 243 (L): C 174.347 174.347 175.399 -1.052 RESID 243 (L): CA 54.009 54.009 53.178 0.831 RESID 243 (L): CB 44.167 44.167 42.985 1.182 RESID 243 (L): H 8.622 8.622 8.904 -0.282 RESID 244 (Q): N 129.598 129.598 128.920 0.678 RESID 244 (Q): HA 5.954 5.954 5.318 0.636 RESID 244 (Q): C 174.985 174.985 174.256 0.729 RESID 244 (Q): CA 54.799 54.799 54.506 0.293 RESID 244 (Q): CB 32.411 32.411 30.729 1.682 RESID 244 (Q): H 9.210 9.210 9.196 0.014 RESID 245 (I): N 125.882 125.882 128.000 -2.118 RESID 245 (I): HA 5.099 5.099 4.891 0.208 RESID 245 (I): C 171.419 171.419 173.210 -1.791 RESID 245 (I): CA 59.125 59.125 58.879 0.246 RESID 245 (I): CB 42.751 42.751 42.009 0.742 RESID 245 (I): H 9.487 9.487 9.182 0.305 RESID 246 (Q): N 128.336 128.336 129.883 -1.547 RESID 246 (Q): HA 5.480 5.480 5.205 0.275 RESID 246 (Q): C 175.561 175.561 174.958 0.603 RESID 246 (Q): CA 54.438 54.438 54.270 0.168 RESID 246 (Q): CB 31.554 31.554 31.296 0.258 RESID 246 (Q): H 8.379 8.379 9.199 -0.820 RESID 247 (C): N 116.801 116.801 124.369 -7.568 RESID 247 (C): HA 5.114 5.114 5.637 -0.523 RESID 247 (C): C 172.075 172.075 172.972 -0.897 RESID 247 (C): CA 56.345 56.345 55.403 0.942 RESID 247 (C): CB 32.050 32.050 31.180 0.870 RESID 247 (C): H 9.249 9.249 9.277 -0.028 RESID 248 (V): N 120.600 120.600 123.896 -3.296 RESID 248 (V): HA 5.026 5.026 5.264 -0.238 RESID 248 (V): C 176.256 176.256 175.181 1.075 RESID 248 (V): CA 61.248 61.248 60.642 0.605 RESID 248 (V): CB 34.444 34.444 34.102 0.342 RESID 248 (V): H 8.394 8.394 9.003 -0.609 RESID 249 (V): N 119.250 119.250 122.895 -3.645 RESID 249 (V): HA 5.631 5.631 5.187 0.444 RESID 249 (V): C 175.657 175.657 175.402 0.255 RESID 249 (V): CA 57.398 57.398 58.187 -0.789 RESID 249 (V): CB 35.514 35.514 34.031 1.483 RESID 249 (V): H 8.944 8.944 9.078 -0.134 RESID 250 (E): HA 4.708 4.708 4.688 0.020 RESID 250 (E): C 176.890 176.890 177.153 -0.263 RESID 250 (E): CA 55.195 55.195 55.751 -0.556 RESID 250 (E): CB 29.683 29.683 29.032 0.651 RESID 251 (D): N 127.976 127.976 127.414 0.562 RESID 251 (D): HA 4.309 4.309 4.371 -0.062 RESID 251 (D): C 176.900 176.900 177.187 -0.287 RESID 251 (D): CA 57.111 57.111 57.682 -0.571 RESID 251 (D): CB 40.816 40.816 40.797 0.019 RESID 251 (D): H 8.357 8.357 8.650 -0.293 RESID 252 (D): N 115.190 115.190 117.828 -2.638 RESID 252 (D): HA 4.405 4.405 4.579 -0.174 RESID 252 (D): C 176.293 176.293 176.612 -0.319 RESID 252 (D): CA 55.525 55.525 56.207 -0.682 RESID 252 (D): CB 40.375 40.375 40.992 -0.617 RESID 252 (D): H 9.054 9.054 8.462 0.592 RESID 253 (K): N 117.202 117.202 117.546 -0.344 RESID 253 (K): HA 4.423 4.423 4.453 -0.030 RESID 253 (K): C 176.510 176.510 176.764 -0.254 RESID 253 (K): CA 58.155 58.155 57.132 1.023 RESID 253 (K): CB 36.643 36.643 35.106 1.537 RESID 253 (K): H 7.920 7.920 7.759 0.161 RESID 254 (V): N 119.558 119.558 119.648 -0.090 RESID 254 (V): HA 4.205 4.205 4.187 0.018 RESID 254 (V): C 173.398 173.398 174.896 -1.498 RESID 254 (V): CA 62.024 62.024 61.277 0.747 RESID 254 (V): CB 35.209 35.209 33.273 1.936 RESID 254 (V): H 7.850 7.850 8.267 -0.417 RESID 255 (G): N 111.966 111.966 112.410 -0.444 RESID 255 (G): C 174.736 174.736 175.406 -0.670 RESID 255 (G): CA 43.332 43.332 43.794 -0.461 RESID 255 (G): H 7.421 7.421 8.367 -0.946 RESID 256 (T): N 111.192 111.192 112.525 -1.333 RESID 256 (T): HA 3.714 3.714 4.012 -0.298 RESID 256 (T): C 174.767 174.767 175.820 -1.053 RESID 256 (T): CA 65.953 65.953 65.103 0.850 RESID 256 (T): CB 67.216 67.216 68.733 -1.517 RESID 256 (T): H 8.683 8.683 8.552 0.131 RESID 257 (D): N 121.124 121.124 122.327 -1.203 RESID 257 (D): HA 4.351 4.351 4.447 -0.096 RESID 257 (D): C 178.425 178.425 178.612 -0.187 RESID 257 (D): CA 57.268 57.268 57.548 -0.280 RESID 257 (D): CB 39.437 39.437 40.313 -0.876 RESID 257 (D): H 8.517 8.517 8.630 -0.113 RESID 258 (L): N 123.141 123.141 117.880 5.261 RESID 258 (L): HA 4.270 4.270 4.144 0.126 RESID 258 (L): C 178.425 178.425 179.226 -0.801 RESID 258 (L): CA 57.470 57.470 57.801 -0.331 RESID 258 (L): CB 41.854 41.854 40.900 0.954 RESID 258 (L): H 7.607 7.607 7.569 0.038 RESID 259 (L): N 117.391 117.391 117.181 0.210 RESID 259 (L): HA 3.896 3.896 4.190 -0.294 RESID 259 (L): C 178.456 178.456 178.846 -0.390 RESID 259 (L): CA 58.170 58.170 57.933 0.237 RESID 259 (L): CB 42.297 42.297 40.970 1.327 RESID 259 (L): H 7.468 7.468 7.572 -0.104 RESID 260 (E): N 116.897 116.897 120.889 -3.992 RESID 260 (E): HA 3.723 3.723 3.939 -0.216 RESID 260 (E): C 179.172 179.172 179.357 -0.185 RESID 260 (E): CA 61.116 61.116 60.046 1.070 RESID 260 (E): CB 29.643 29.643 29.240 0.403 RESID 260 (E): H 8.263 8.263 8.809 -0.546 RESID 261 (E): N 120.890 120.890 118.923 1.967 RESID 261 (E): HA 3.897 3.897 4.108 -0.211 RESID 261 (E): C 178.773 178.773 179.151 -0.378 RESID 261 (E): CA 59.584 59.584 59.037 0.547 RESID 261 (E): CB 29.851 29.851 29.738 0.113 RESID 261 (E): H 8.040 8.040 8.095 -0.054 RESID 262 (E): N 116.104 116.104 119.197 -3.093 RESID 262 (E): HA 4.046 4.046 3.920 0.126 RESID 262 (E): C 178.814 178.814 178.986 -0.172 RESID 262 (E): CA 58.733 58.733 58.431 0.302 RESID 262 (E): CB 29.689 29.689 29.273 0.416 RESID 262 (E): H 8.415 8.415 7.765 0.650 RESID 263 (I): N 118.064 118.064 118.861 -0.797 RESID 263 (I): HA 4.014 4.014 3.993 0.021 RESID 263 (I): C 177.631 177.631 177.565 0.066 RESID 263 (I): CA 65.569 65.569 65.139 0.430 RESID 263 (I): CB 39.009 39.009 37.726 1.283 RESID 263 (I): H 8.261 8.261 8.369 -0.108 RESID 264 (T): N 108.088 108.088 112.353 -4.265 RESID 264 (T): HA 3.740 3.740 4.233 -0.493 RESID 264 (T): C 176.044 176.044 175.519 0.525 RESID 264 (T): CA 65.209 65.209 65.023 0.186 RESID 264 (T): CB 69.049 69.049 68.612 0.437 RESID 264 (T): H 8.099 8.099 7.743 0.356 RESID 265 (K): N 119.548 119.548 121.072 -1.524 RESID 265 (K): HA 4.169 4.169 4.134 0.035 RESID 265 (K): C 178.830 178.830 178.633 0.197 RESID 265 (K): CA 58.679 58.679 58.631 0.048 RESID 265 (K): CB 32.065 32.065 32.490 -0.425 RESID 265 (K): H 7.062 7.062 7.037 0.025 RESID 266 (F): N 121.515 121.515 118.334 3.181 RESID 266 (F): HA 5.099 5.099 4.485 0.614 RESID 266 (F): C 177.631 177.631 177.403 0.228 RESID 266 (F): CA 57.655 57.655 57.902 -0.247 RESID 266 (F): CB 35.356 35.356 37.592 -2.236 RESID 266 (F): H 7.418 7.418 7.597 -0.179 RESID 267 (E): N 122.420 122.420 119.831 2.589 RESID 267 (E): HA 4.509 4.509 4.241 0.268 RESID 267 (E): C 177.662 177.662 178.636 -0.974 RESID 267 (E): CA 58.743 58.743 58.872 -0.129 RESID 267 (E): CB 30.502 30.502 28.505 1.997 RESID 267 (E): H 8.042 8.042 7.958 0.084 RESID 268 (E): N 119.800 119.800 118.160 1.640 RESID 268 (E): HA 4.005 4.005 4.094 -0.089 RESID 268 (E): C 176.713 176.713 177.913 -1.200 RESID 268 (E): CA 58.770 58.770 58.749 0.021 RESID 268 (E): CB 28.755 28.755 29.418 -0.663 RESID 268 (E): H 9.408 9.408 7.853 1.555 RESID 269 (H): N 113.028 113.028 113.511 -0.483 RESID 269 (H): HA 5.117 5.117 5.071 0.046 RESID 269 (H): C 173.958 173.958 174.485 -0.527 RESID 269 (H): CA 57.551 57.551 56.796 0.755 RESID 269 (H): CB 35.223 35.223 33.558 1.665 RESID 269 (H): H 7.479 7.479 8.304 -0.825 RESID 270 (V): N 116.766 116.766 120.448 -3.682 RESID 270 (V): HA 3.596 3.596 4.369 -0.773 RESID 270 (V): C 173.273 173.273 176.155 -2.882 RESID 270 (V): CA 62.967 62.967 62.176 0.791 RESID 270 (V): CB 33.871 33.871 32.069 1.802 RESID 270 (V): H 8.107 8.107 8.025 0.082 RESID 271 (Q): N 126.360 126.360 128.418 -2.058 RESID 271 (Q): HA 2.784 2.784 3.305 -0.521 RESID 271 (Q): C 175.779 175.779 175.275 0.504 RESID 271 (Q): CA 56.392 56.392 56.602 -0.210 RESID 271 (Q): CB 28.853 28.853 29.472 -0.619 RESID 271 (Q): H 8.516 8.516 8.932 -0.416 RESID 272 (S): N 109.030 109.030 112.725 -3.695 RESID 272 (S): HA 4.405 4.405 4.626 -0.221 RESID 272 (S): C 171.294 171.294 172.421 -1.127 RESID 272 (S): CA 57.837 57.837 57.364 0.473 RESID 272 (S): CB 65.344 65.344 67.111 -1.767 RESID 272 (S): H 7.348 7.348 7.405 -0.057 RESID 273 (V): N 119.322 119.322 124.529 -5.207 RESID 273 (V): HA 5.023 5.023 4.222 0.801 RESID 273 (V): C 172.977 172.977 174.987 -2.010 RESID 273 (V): CA 60.101 60.101 61.905 -1.804 RESID 273 (V): CB 35.269 35.269 32.433 2.836 RESID 273 (V): H 8.598 8.598 8.627 -0.029 RESID 274 (D): N 124.380 124.380 128.899 -4.519 RESID 274 (D): HA 5.090 5.090 4.923 0.167 RESID 274 (D): C 174.814 174.814 174.960 -0.146 RESID 274 (D): CA 52.566 52.566 52.763 -0.197 RESID 274 (D): CB 45.145 45.145 44.199 0.946 RESID 274 (D): H 8.906 8.906 8.466 0.440 RESID 275 (I): N 122.948 122.948 122.250 0.698 RESID 275 (I): HA 4.218 4.218 4.264 -0.046 RESID 275 (I): C 175.328 175.328 176.156 -0.828 RESID 275 (I): CA 60.650 60.650 59.419 1.231 RESID 275 (I): CB 36.145 36.145 36.644 -0.499 RESID 275 (I): H 8.912 8.912 8.610 0.302 RESID 276 (A): N 133.690 133.690 132.046 1.644 RESID 276 (A): HA 4.323 4.323 4.363 -0.040 RESID 276 (A): C 177.974 177.974 176.904 1.070 RESID 276 (A): CA 53.568 53.568 52.906 0.662 RESID 276 (A): CB 19.325 19.325 20.207 -0.882 RESID 276 (A): H 9.008 9.008 8.900 0.108 RESID 277 (A): N 118.383 118.383 118.836 -0.453 RESID 277 (A): HA 4.505 4.505 4.582 -0.077 RESID 277 (A): C 174.892 174.892 174.370 0.522 RESID 277 (A): CA 52.726 52.726 51.805 0.921 RESID 277 (A): CB 21.783 21.783 20.973 0.810 RESID 277 (A): H 7.991 7.991 7.552 0.439 RESID 278 (F): N 122.104 122.104 123.856 -1.752 RESID 278 (F): HA 5.132 5.132 5.059 0.073 RESID 278 (F): C 173.966 173.966 173.983 -0.017 RESID 278 (F): CA 57.350 57.350 57.016 0.334 RESID 278 (F): CB 41.331 41.331 41.306 0.025 RESID 278 (F): H 8.426 8.426 8.651 -0.225 RESID 279 (N): N 123.277 123.277 127.203 -3.926 RESID 279 (N): HA 5.017 5.017 4.937 0.080 RESID 279 (N): C 173.335 173.335 173.520 -0.185 RESID 279 (N): CA 52.589 52.589 52.334 0.255 RESID 279 (N): CB 42.676 42.676 42.060 0.616 RESID 279 (N): H 8.729 8.729 8.697 0.032 RESID 280 (K): N 123.692 123.692 123.392 0.300 RESID 280 (K): HA 4.551 4.551 4.154 0.397 RESID 280 (K): C 176.417 176.417 175.790 0.627 RESID 280 (K): CA 56.797 56.797 56.155 0.642 RESID 280 (K): CB 32.487 32.487 33.306 -0.819 RESID 280 (K): H 8.636 8.636 8.343 0.293 N HA C CA CB H RESID 151 (G): -2.314 ----- 0.847 0.617 ----- 0.183 RESID 152 (S): 1.579 0.356 -0.140 -0.754 1.840 0.280 RESID 153 (E): 1.028 0.224 -0.213 -0.858 -0.111 -0.032 RESID 154 (D): 0.567 -0.019 0.561 1.049 0.744 0.159 RESID 155 (D): -3.001 -0.128 1.307 -0.117 -1.258 -0.320 RESID 156 (D): -4.043 -0.186 0.397 1.088 -0.013 -0.116 RESID 157 (I): -3.666 -0.223 0.572 1.963 -0.521 -0.419 RESID 158 (D): -1.665 0.026 1.514 0.623 -0.283 -0.076 RESID 159 (L): -0.289 -0.421 1.353 1.557 -1.196 -0.181 RESID 160 (F): -2.922 -0.118 0.559 -0.052 -0.791 -0.489 RESID 161 (G): -1.097 ----- 1.192 0.760 ----- -0.059 RESID 162 (S): 0.067 -0.087 0.283 0.876 0.222 0.041 RESID 163 (D): -5.439 -0.084 0.827 0.338 0.736 -0.237 RESID 164 (N): -1.901 -0.195 0.669 1.399 -1.968 0.479 RESID 165 (E): 1.133 -0.138 1.106 1.137 0.014 -0.314 RESID 166 (E): -0.418 -0.036 -1.012 -1.211 -0.146 -0.308 RESID 167 (E): 1.080 0.243 -1.781 -2.626 1.257 -0.407 RESID 168 (D): 5.410 0.031 -1.258 -1.263 0.886 -0.002 RESID 169 (K): 1.771 0.042 -0.317 -0.130 0.241 0.353 RESID 170 (E): 2.028 0.070 -0.643 -0.778 0.285 0.126 RESID 171 (A): 1.797 0.071 0.463 -0.674 0.397 0.601 RESID 172 (A): 1.366 0.158 -0.241 -0.217 0.417 0.145 RESID 173 (Q): -0.149 0.152 -0.444 -0.708 -0.320 0.346 RESID 174 (L): 1.313 0.108 -0.416 -0.426 0.153 -0.107 RESID 175 (R): 2.029 0.047 -0.381 0.690 0.946 -0.498 RESID 176 (E): -1.288 0.035 -0.119 -0.802 0.435 0.000 RESID 177 (E): 1.369 0.139 -0.297 -0.351 0.045 0.145 RESID 178 (R): -0.525 0.059 -0.318 -0.541 -0.672 0.016 RESID 179 (L): 1.827 -0.015 -0.133 0.070 0.823 -0.198 RESID 180 (R): 1.380 0.161 -0.870 -1.710 -0.017 -0.016 RESID 181 (Q): 0.080 0.083 -0.684 -1.011 1.161 -0.383 RESID 182 (Y): -1.563 0.362 0.136 -2.038 -0.036 -0.271 RESID 183 (A): 3.238 -0.004 0.066 -0.747 0.683 0.288 RESID 184 (E): 1.049 -0.046 -0.244 -0.216 0.148 0.678 RESID 185 (K): 4.098 0.059 -0.083 2.222 0.039 0.037 RESID 186 (K): 2.170 0.091 -0.322 0.508 0.309 0.467 RESID 187 (A): -3.599 0.334 0.640 -0.935 1.515 -0.652 RESID 188 (K): 0.626 0.308 1.147 -0.506 3.010 -0.161 RESID 189 (K): 1.046 -0.081 -1.352 -0.421 0.265 -0.078 RESID 190 (P): ----- 0.072 0.708 -0.684 -0.072 ----- RESID 191 (A): 4.413 -0.061 2.251 0.867 -1.360 0.867 RESID 192 (L): 2.009 0.143 -0.164 -0.569 0.339 -0.063 RESID 193 (V): 5.125 0.328 0.562 -0.870 2.509 -0.446 RESID 194 (A): 1.278 -0.395 1.478 2.068 -2.894 -0.231 RESID 195 (K): 3.228 0.213 0.586 0.504 2.336 0.127 RESID 196 (S): -3.295 0.396 -0.597 0.329 -0.404 -0.062 RESID 197 (S): -2.579 -0.295 1.105 -0.319 0.014 0.058 RESID 198 (I): -0.651 -0.206 -1.366 0.657 0.479 -0.142 RESID 199 (L): 0.700 -0.118 -0.525 -0.493 2.322 -0.405 RESID 200 (L): 2.114 0.016 -0.735 0.247 0.211 0.254 RESID 201 (D): -1.173 0.269 0.079 0.068 2.100 0.054 RESID 202 (V): 1.679 0.189 -0.570 -0.272 0.023 0.732 RESID 203 (K): 0.173 -0.098 -0.135 1.012 -2.606 -0.282 RESID 204 (P): ----- 0.596 0.383 -0.738 1.156 ----- RESID 205 (W): -2.491 -0.258 -0.209 0.954 0.389 -1.538 RESID 206 (D): -2.203 -0.149 -0.705 1.394 -1.144 0.130 RESID 207 (D): -4.641 -0.075 -0.922 -1.663 -0.696 0.113 RESID 208 (E): 1.592 0.272 0.746 -1.607 0.344 0.793 RESID 209 (T): 3.668 -0.110 1.006 1.372 0.567 0.259 RESID 210 (D): 0.684 -0.094 -0.456 -0.021 -0.926 0.536 RESID 211 (M): 0.504 0.305 3.279 -2.669 -3.432 0.091 RESID 212 (A): 4.133 0.166 1.719 0.324 -0.642 0.650 RESID 213 (Q): 2.898 -0.117 0.038 0.149 0.284 -0.884 RESID 214 (L): -0.740 -0.684 -0.953 2.161 1.003 0.631 RESID 215 (E): -0.956 -0.600 -1.883 0.629 -1.327 0.270 RESID 216 (A): -1.176 -0.090 1.323 -0.017 -0.579 0.150 RESID 217 (C): -0.366 -0.146 0.450 1.393 -1.494 0.211 RESID 218 (V): 1.756 -0.784 -2.436 1.697 -0.017 0.149 RESID 219 (R): -3.975 -0.997 -0.431 0.572 -0.088 0.057 RESID 220 (S): 0.866 -0.040 0.169 1.191 -0.600 -0.068 RESID 221 (I): 1.527 -0.158 0.242 1.585 0.306 0.339 RESID 222 (Q): 1.847 0.247 0.200 -1.014 1.539 -0.159 RESID 223 (L): -1.229 -0.113 -0.006 -0.588 0.220 0.207 RESID 224 (D): -1.203 -0.206 -0.392 0.297 -1.144 -0.114 RESID 225 (G): 0.650 ----- -1.235 0.592 ----- -0.235 RESID 226 (L): -1.614 0.301 0.693 0.010 3.982 0.270 RESID 227 (V): 0.762 0.237 1.689 1.201 1.359 -0.289 RESID 228 (W): 1.314 -0.191 0.844 1.396 0.434 0.206 RESID 229 (G): 3.507 ----- 0.467 -0.258 ----- 0.545 RESID 230 (A): 3.820 -0.226 0.497 1.398 -0.003 0.358 RESID 231 (S): -1.882 -0.162 0.143 -0.191 1.166 0.428 RESID 232 (K): -4.338 -0.236 -0.124 0.365 0.095 -0.214 RESID 233 (L): 3.304 -0.284 1.941 0.461 -1.462 0.028 RESID 234 (V): 0.990 0.045 -0.492 0.612 1.654 -0.096 RESID 235 (P): ----- 0.049 0.908 0.700 0.847 ----- RESID 236 (V): -3.727 -0.132 -0.515 -0.182 -0.304 0.111 RESID 237 (G): 2.448 ----- 1.710 0.197 ----- 0.209 RESID 238 (Y): ----- -0.246 -0.634 0.726 -1.854 ----- RESID 239 (G): -6.501 ----- -0.023 0.657 ----- -0.094 RESID 240 (I): -4.583 -0.020 0.815 -0.156 1.949 0.401 RESID 241 (R): 1.070 0.011 -0.935 0.110 -1.757 0.456 RESID 242 (K): -5.192 -0.318 -0.945 -0.177 0.374 -0.115 RESID 243 (L): -2.861 -0.289 -1.052 0.831 1.182 -0.282 RESID 244 (Q): 0.678 0.636 0.729 0.293 1.682 0.014 RESID 245 (I): -2.118 0.208 -1.791 0.246 0.742 0.305 RESID 246 (Q): -1.547 0.275 0.603 0.168 0.258 -0.820 RESID 247 (C): -7.568 -0.523 -0.897 0.942 0.870 -0.028 RESID 248 (V): -3.296 -0.238 1.075 0.605 0.342 -0.609 RESID 249 (V): -3.645 0.444 0.255 -0.789 1.483 -0.134 RESID 250 (E): ----- 0.020 -0.263 -0.556 0.651 ----- RESID 251 (D): 0.562 -0.062 -0.287 -0.571 0.019 -0.293 RESID 252 (D): -2.638 -0.174 -0.319 -0.682 -0.617 0.592 RESID 253 (K): -0.344 -0.030 -0.254 1.023 1.537 0.161 RESID 254 (V): -0.090 0.018 -1.498 0.747 1.936 -0.417 RESID 255 (G): -0.444 ----- -0.670 -0.461 ----- -0.946 RESID 256 (T): -1.333 -0.298 -1.053 0.850 -1.517 0.131 RESID 257 (D): -1.203 -0.096 -0.187 -0.280 -0.876 -0.113 RESID 258 (L): 5.261 0.126 -0.801 -0.331 0.954 0.038 RESID 259 (L): 0.210 -0.294 -0.390 0.237 1.327 -0.104 RESID 260 (E): -3.992 -0.216 -0.185 1.070 0.403 -0.546 RESID 261 (E): 1.967 -0.211 -0.378 0.547 0.113 -0.054 RESID 262 (E): -3.093 0.126 -0.172 0.302 0.416 0.650 RESID 263 (I): -0.797 0.021 0.066 0.430 1.283 -0.108 RESID 264 (T): -4.265 -0.493 0.525 0.186 0.437 0.356 RESID 265 (K): -1.524 0.035 0.197 0.048 -0.425 0.025 RESID 266 (F): 3.181 0.614 0.228 -0.247 -2.236 -0.179 RESID 267 (E): 2.589 0.268 -0.974 -0.129 1.997 0.084 RESID 268 (E): 1.640 -0.089 -1.200 0.021 -0.663 1.555 RESID 269 (H): -0.483 0.046 -0.527 0.755 1.665 -0.825 RESID 270 (V): -3.682 -0.773 -2.882 0.791 1.802 0.082 RESID 271 (Q): -2.058 -0.521 0.504 -0.210 -0.619 -0.416 RESID 272 (S): -3.695 -0.221 -1.127 0.473 -1.767 -0.057 RESID 273 (V): -5.207 0.801 -2.010 -1.804 2.836 -0.029 RESID 274 (D): -4.519 0.167 -0.146 -0.197 0.946 0.440 RESID 275 (I): 0.698 -0.046 -0.828 1.231 -0.499 0.302 RESID 276 (A): 1.644 -0.040 1.070 0.662 -0.882 0.108 RESID 277 (A): -0.453 -0.077 0.522 0.921 0.810 0.439 RESID 278 (F): -1.752 0.073 -0.017 0.334 0.025 -0.225 RESID 279 (N): -3.926 0.080 -0.185 0.255 0.616 0.032 RESID 280 (K): 0.300 0.397 0.627 0.642 -0.819 0.293 DATA CS_STAT_INFO N RMS: 2.657 ppm Count: 125 Average Difference: 0.321 +/- 2.648 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 138 Average Difference: 0.018 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.941 ppm Count: 131 Average Difference: 0.016 +/- 0.944 ppm DATA CS_STAT_INFO CA RMS: 0.921 ppm Count: 131 Average Difference: -0.148 +/- 0.912 ppm DATA CS_STAT_INFO CB RMS: 1.227 ppm Count: 124 Average Difference: -0.234 +/- 1.210 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 125 Average Difference: -0.022 +/- 0.401 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.487 4.487 4.573 -0.086 RESID 150 (P): C 177.579 177.579 177.609 -0.030 RESID 150 (P): CA 63.584 63.584 63.662 -0.078 RESID 150 (P): CB 32.169 32.169 32.318 -0.149 RESID 151 (G): N 111.196 111.196 107.520 3.676 RESID 151 (G): C 174.909 174.909 174.057 0.852 RESID 151 (G): CA 45.352 45.352 45.127 0.225 RESID 151 (G): H 8.773 8.773 8.595 0.178 RESID 152 (S): N 115.921 115.921 114.366 1.555 RESID 152 (S): HA 4.517 4.517 4.565 -0.048 RESID 152 (S): C 174.334 174.334 173.699 0.635 RESID 152 (S): CA 58.311 58.311 57.036 1.275 RESID 152 (S): CB 64.010 64.010 66.057 -2.047 RESID 152 (S): H 8.244 8.244 7.404 0.840 RESID 153 (E): N 122.697 122.697 117.731 4.966 RESID 153 (E): HA 4.322 4.322 4.118 0.204 RESID 153 (E): C 176.551 176.551 175.818 0.733 RESID 153 (E): CA 57.108 57.108 57.516 -0.408 RESID 153 (E): CB 29.866 29.866 28.809 1.057 RESID 153 (E): H 8.722 8.722 8.723 -0.001 RESID 154 (D): N 120.310 120.310 118.211 2.099 RESID 154 (D): HA 4.592 4.592 4.404 0.188 RESID 154 (D): C 176.081 176.081 176.054 0.027 RESID 154 (D): CA 54.642 54.642 55.597 -0.955 RESID 154 (D): CB 41.253 41.253 41.205 0.048 RESID 154 (D): H 8.261 8.261 8.197 0.064 RESID 155 (D): N 120.450 120.450 119.401 1.049 RESID 155 (D): HA 4.593 4.593 4.639 -0.046 RESID 155 (D): C 176.088 176.088 175.416 0.672 RESID 155 (D): CA 54.520 54.520 53.543 0.977 RESID 155 (D): CB 41.095 41.095 40.944 0.151 RESID 155 (D): H 8.160 8.160 8.130 0.030 RESID 156 (D): N 120.662 120.662 121.436 -0.774 RESID 156 (D): HA 4.596 4.596 4.765 -0.169 RESID 156 (D): C 176.305 176.305 175.732 0.573 RESID 156 (D): CA 54.566 54.566 53.448 1.118 RESID 156 (D): CB 41.200 41.200 42.029 -0.829 RESID 156 (D): H 8.282 8.282 8.480 -0.198 RESID 157 (I): N 120.543 120.543 120.989 -0.446 RESID 157 (I): HA 4.097 4.097 4.216 -0.119 RESID 157 (I): C 175.969 175.969 175.821 0.148 RESID 157 (I): CA 61.583 61.583 61.250 0.333 RESID 157 (I): CB 39.023 39.023 38.462 0.561 RESID 157 (I): H 7.922 7.922 8.229 -0.307 RESID 158 (D): N 123.990 123.990 125.315 -1.325 RESID 158 (D): HA 4.595 4.595 4.620 -0.025 RESID 158 (D): C 176.416 176.416 175.392 1.024 RESID 158 (D): CA 54.353 54.353 53.528 0.825 RESID 158 (D): CB 41.060 41.060 41.717 -0.656 RESID 158 (D): H 8.370 8.370 8.415 -0.045 RESID 159 (L): N 123.071 123.071 124.580 -1.509 RESID 159 (L): HA 4.192 4.192 4.555 -0.363 RESID 159 (L): C 177.491 177.491 176.554 0.937 RESID 159 (L): CA 55.597 55.597 54.033 1.564 RESID 159 (L): CB 41.930 41.930 40.721 1.209 RESID 159 (L): H 8.100 8.100 8.611 -0.511 RESID 160 (F): N 119.602 119.602 121.924 -2.322 RESID 160 (F): HA 4.624 4.624 4.182 0.442 RESID 160 (F): C 176.573 176.573 177.074 -0.501 RESID 160 (F): CA 58.000 58.000 58.375 -0.375 RESID 160 (F): CB 39.456 39.456 38.252 1.204 RESID 160 (F): H 8.203 8.203 8.120 0.083 RESID 161 (G): N 110.253 110.253 109.280 0.973 RESID 161 (G): C 174.200 174.200 173.615 0.585 RESID 161 (G): CA 45.527 45.527 45.126 0.401 RESID 161 (G): H 8.252 8.252 8.567 -0.315 RESID 162 (S): N 115.670 115.670 117.562 -1.892 RESID 162 (S): HA 4.517 4.517 4.718 -0.201 RESID 162 (S): C 174.334 174.334 175.016 -0.682 RESID 162 (S): CA 58.337 58.337 57.438 0.899 RESID 162 (S): CB 64.000 64.000 63.564 0.436 RESID 162 (S): H 8.264 8.264 7.823 0.441 RESID 163 (D): N 122.200 122.200 124.980 -2.780 RESID 163 (D): HA 4.647 4.647 4.550 0.097 RESID 163 (D): C 176.013 176.013 176.354 -0.341 RESID 163 (D): CA 54.519 54.519 55.187 -0.668 RESID 163 (D): CB 41.059 41.059 41.011 0.048 RESID 163 (D): H 8.506 8.506 8.536 -0.030 RESID 164 (N): N 118.818 118.818 119.371 -0.553 RESID 164 (N): HA 4.716 4.716 4.341 0.375 RESID 164 (N): C 175.342 175.342 174.840 0.502 RESID 164 (N): CA 53.462 53.462 53.833 -0.371 RESID 164 (N): CB 39.187 39.187 37.362 1.825 RESID 164 (N): H 8.341 8.341 8.559 -0.218 RESID 165 (E): N 121.575 121.575 114.516 7.059 RESID 165 (E): HA 4.270 4.270 3.927 0.343 RESID 165 (E): C 176.842 176.842 176.089 0.753 RESID 165 (E): CA 57.136 57.136 58.790 -1.654 RESID 165 (E): CB 30.211 30.211 28.602 1.609 RESID 165 (E): H 8.458 8.458 8.660 -0.202 RESID 166 (E): N 121.335 121.335 117.349 3.986 RESID 166 (E): HA 4.256 4.256 4.272 -0.016 RESID 166 (E): C 176.842 176.842 175.953 0.889 RESID 166 (E): CA 57.100 57.100 56.660 0.440 RESID 166 (E): CB 30.236 30.236 30.540 -0.304 RESID 166 (E): H 8.410 8.410 7.893 0.517 RESID 167 (E): N 122.117 122.117 118.213 3.904 RESID 167 (E): HA 4.227 4.227 4.088 0.139 RESID 167 (E): C 176.573 176.573 174.416 2.157 RESID 167 (E): CA 57.020 57.020 57.970 -0.950 RESID 167 (E): CB 30.528 30.528 28.942 1.586 RESID 167 (E): H 8.354 8.354 8.175 0.179 RESID 168 (D): N 122.036 122.036 118.858 3.178 RESID 168 (D): HA 4.628 4.628 4.566 0.062 RESID 168 (D): C 176.800 176.800 177.067 -0.267 RESID 168 (D): CA 54.520 54.520 54.137 0.383 RESID 168 (D): CB 41.418 41.418 41.069 0.349 RESID 168 (D): H 8.383 8.383 8.295 0.088 RESID 169 (K): N 123.209 123.209 125.959 -2.750 RESID 169 (K): HA 4.146 4.146 4.127 0.019 RESID 169 (K): C 178.320 178.320 177.957 0.363 RESID 169 (K): CA 58.378 58.378 58.537 -0.159 RESID 169 (K): CB 32.556 32.556 32.599 -0.043 RESID 169 (K): H 8.409 8.409 8.599 -0.190 RESID 170 (E): N 120.540 120.540 120.890 -0.350 RESID 170 (E): HA 4.152 4.152 4.128 0.024 RESID 170 (E): C 178.163 178.163 178.454 -0.291 RESID 170 (E): CA 58.318 58.318 59.138 -0.820 RESID 170 (E): CB 29.525 29.525 29.532 -0.007 RESID 170 (E): H 8.351 8.351 7.777 0.574 RESID 171 (A): N 123.622 123.622 121.707 1.915 RESID 171 (A): HA 4.165 4.165 4.077 0.088 RESID 171 (A): C 180.021 180.021 179.477 0.544 RESID 171 (A): CA 54.356 54.356 55.083 -0.727 RESID 171 (A): CB 18.497 18.497 18.155 0.342 RESID 171 (A): H 8.124 8.124 9.114 -0.990 RESID 172 (A): N 121.918 121.918 120.512 1.406 RESID 172 (A): HA 4.105 4.105 3.950 0.155 RESID 172 (A): C 179.820 179.820 179.711 0.109 RESID 172 (A): CA 54.824 54.824 55.220 -0.396 RESID 172 (A): CB 18.568 18.568 18.310 0.258 RESID 172 (A): H 8.252 8.252 7.664 0.588 RESID 173 (Q): N 118.383 118.383 117.888 0.495 RESID 173 (Q): HA 4.152 4.152 4.100 0.052 RESID 173 (Q): C 178.230 178.230 178.325 -0.095 RESID 173 (Q): CA 58.251 58.251 58.411 -0.160 RESID 173 (Q): CB 28.396 28.396 28.429 -0.033 RESID 173 (Q): H 8.105 8.105 7.643 0.462 RESID 174 (L): N 121.050 121.050 121.545 -0.495 RESID 174 (L): HA 4.204 4.204 4.018 0.186 RESID 174 (L): C 179.014 179.014 179.347 -0.333 RESID 174 (L): CA 57.313 57.313 57.748 -0.435 RESID 174 (L): CB 41.732 41.732 41.444 0.288 RESID 174 (L): H 7.919 7.919 8.309 -0.390 RESID 175 (R): N 120.404 120.404 118.875 1.529 RESID 175 (R): HA 4.051 4.051 3.979 0.072 RESID 175 (R): C 178.163 178.163 178.812 -0.649 RESID 175 (R): CA 59.182 59.182 58.560 0.622 RESID 175 (R): CB 30.196 30.196 29.180 1.016 RESID 175 (R): H 8.017 8.017 8.414 -0.397 RESID 176 (E): N 119.151 119.151 119.895 -0.744 RESID 176 (E): HA 4.065 4.065 4.061 0.004 RESID 176 (E): C 178.828 178.828 178.868 -0.040 RESID 176 (E): CA 58.803 58.803 59.210 -0.407 RESID 176 (E): CB 29.940 29.940 29.168 0.772 RESID 176 (E): H 8.144 8.144 7.810 0.334 RESID 177 (E): N 120.445 120.445 119.511 0.934 RESID 177 (E): HA 4.139 4.139 4.033 0.106 RESID 177 (E): C 178.566 178.566 179.405 -0.839 RESID 177 (E): CA 58.903 58.903 59.129 -0.226 RESID 177 (E): CB 29.559 29.559 29.422 0.137 RESID 177 (E): H 8.156 8.156 8.256 -0.100 RESID 178 (R): N 120.130 120.130 119.275 0.855 RESID 178 (R): HA 4.126 4.126 4.193 -0.067 RESID 178 (R): C 178.656 178.656 179.270 -0.614 RESID 178 (R): CA 58.903 58.903 58.487 0.416 RESID 178 (R): CB 29.559 29.559 29.750 -0.191 RESID 178 (R): H 8.158 8.158 8.439 -0.281 RESID 179 (L): N 120.150 120.150 120.067 0.083 RESID 179 (L): HA 4.193 4.193 4.274 -0.081 RESID 179 (L): C 179.350 179.350 179.089 0.261 RESID 179 (L): CA 57.361 57.361 57.015 0.346 RESID 179 (L): CB 41.831 41.831 40.858 0.973 RESID 179 (L): H 8.077 8.077 8.196 -0.119 RESID 180 (R): N 120.794 120.794 120.396 0.398 RESID 180 (R): HA 4.164 4.164 4.001 0.163 RESID 180 (R): C 178.202 178.202 178.935 -0.733 RESID 180 (R): CA 58.243 58.243 60.188 -1.946 RESID 180 (R): CB 30.176 30.176 29.994 0.182 RESID 180 (R): H 8.013 8.013 8.165 -0.152 RESID 181 (Q): N 119.140 119.140 119.002 0.138 RESID 181 (Q): HA 4.149 4.149 4.061 0.088 RESID 181 (Q): C 177.603 177.603 178.328 -0.725 RESID 181 (Q): CA 57.776 57.776 58.898 -1.123 RESID 181 (Q): CB 29.926 29.926 28.764 1.162 RESID 181 (Q): H 8.143 8.143 8.101 0.042 RESID 182 (Y): N 120.122 120.122 121.604 -1.482 RESID 182 (Y): HA 4.432 4.432 4.057 0.375 RESID 182 (Y): C 176.839 176.839 177.271 -0.432 RESID 182 (Y): CA 59.567 59.567 61.644 -2.077 RESID 182 (Y): CB 38.411 38.411 38.420 -0.009 RESID 182 (Y): H 8.099 8.099 8.181 -0.082 RESID 183 (A): N 123.102 123.102 119.723 3.379 RESID 183 (A): HA 4.145 4.145 4.088 0.057 RESID 183 (A): C 179.059 179.059 179.167 -0.108 RESID 183 (A): CA 53.922 53.922 54.986 -1.065 RESID 183 (A): CB 18.804 18.804 18.245 0.559 RESID 183 (A): H 8.037 8.037 8.273 -0.236 RESID 184 (E): N 119.151 119.151 117.667 1.484 RESID 184 (E): HA 4.136 4.136 4.126 0.010 RESID 184 (E): C 177.626 177.626 178.663 -1.037 RESID 184 (E): CA 57.818 57.818 58.419 -0.600 RESID 184 (E): CB 30.045 30.045 29.974 0.071 RESID 184 (E): H 8.142 8.142 7.588 0.554 RESID 185 (K): N 120.890 120.890 117.571 3.319 RESID 185 (K): HA 4.171 4.171 4.158 0.013 RESID 185 (K): C 177.470 177.470 177.907 -0.437 RESID 185 (K): CA 58.602 58.602 56.568 2.034 RESID 185 (K): CB 32.826 32.826 32.663 0.163 RESID 185 (K): H 8.017 8.017 8.075 -0.058 RESID 186 (K): N 120.890 120.890 119.633 1.257 RESID 186 (K): HA 4.191 4.191 4.274 -0.083 RESID 186 (K): C 176.653 176.653 176.037 0.616 RESID 186 (K): CA 57.625 57.625 55.161 2.463 RESID 186 (K): CB 32.767 32.767 33.004 -0.237 RESID 186 (K): H 8.018 8.018 7.564 0.454 RESID 187 (A): N 123.740 123.740 127.799 -4.059 RESID 187 (A): HA 4.257 4.257 4.303 -0.046 RESID 187 (A): C 177.670 177.670 176.934 0.736 RESID 187 (A): CA 52.582 52.582 52.149 0.433 RESID 187 (A): CB 19.211 19.211 17.836 1.375 RESID 187 (A): H 7.979 7.979 8.479 -0.500 RESID 188 (K): N 120.535 120.535 124.440 -3.905 RESID 188 (K): HA 4.283 4.283 4.489 -0.206 RESID 188 (K): C 176.390 176.390 174.821 1.569 RESID 188 (K): CA 56.275 56.275 56.210 0.065 RESID 188 (K): CB 33.110 33.110 33.215 -0.105 RESID 188 (K): H 8.086 8.086 7.773 0.313 RESID 189 (K): N 124.424 124.424 125.180 -0.756 RESID 189 (K): HA 4.582 4.582 4.741 -0.159 RESID 189 (K): C 174.468 174.468 174.273 0.195 RESID 189 (K): CA 54.310 54.310 54.777 -0.467 RESID 189 (K): CB 32.637 32.637 34.003 -1.366 RESID 189 (K): H 8.273 8.273 8.426 -0.153 RESID 190 (P): HA 4.391 4.391 4.637 -0.246 RESID 190 (P): C 176.462 176.462 175.600 0.862 RESID 190 (P): CA 63.020 63.020 62.432 0.588 RESID 190 (P): CB 32.070 32.070 33.276 -1.206 RESID 191 (A): N 124.610 124.610 121.826 2.784 RESID 191 (A): HA 4.287 4.287 4.224 0.063 RESID 191 (A): C 177.538 177.538 178.150 -0.612 RESID 191 (A): CA 52.358 52.358 52.929 -0.571 RESID 191 (A): CB 19.169 19.169 18.700 0.469 RESID 191 (A): H 8.379 8.379 8.340 0.039 RESID 192 (L): N 122.190 122.190 115.028 7.162 RESID 192 (L): HA 4.370 4.370 3.886 0.484 RESID 192 (L): C 176.946 176.946 176.356 0.590 RESID 192 (L): CA 54.925 54.925 56.983 -2.058 RESID 192 (L): CB 42.356 42.356 41.367 0.989 RESID 192 (L): H 8.213 8.213 8.040 0.173 RESID 193 (V): N 122.217 122.217 119.385 2.832 RESID 193 (V): HA 4.118 4.118 4.258 -0.140 RESID 193 (V): C 175.141 175.141 175.911 -0.770 RESID 193 (V): CA 61.616 61.616 61.767 -0.151 RESID 193 (V): CB 33.329 33.329 32.974 0.355 RESID 193 (V): H 8.098 8.098 7.686 0.412 RESID 194 (A): N 129.928 129.928 132.546 -2.618 RESID 194 (A): HA 4.387 4.387 4.508 -0.121 RESID 194 (A): C 177.149 177.149 175.688 1.461 RESID 194 (A): CA 52.611 52.611 51.965 0.646 RESID 194 (A): CB 19.156 19.156 20.083 -0.927 RESID 194 (A): H 8.462 8.462 9.464 -1.002 RESID 195 (K): N 123.735 123.735 121.556 2.179 RESID 195 (K): HA 5.477 5.477 5.350 0.127 RESID 195 (K): C 176.417 176.417 175.626 0.791 RESID 195 (K): CA 55.436 55.436 55.174 0.262 RESID 195 (K): CB 37.688 37.688 35.708 1.980 RESID 195 (K): H 8.657 8.657 8.492 0.165 RESID 196 (S): N 115.838 115.838 119.834 -3.996 RESID 196 (S): HA 5.108 5.108 4.654 0.454 RESID 196 (S): C 171.888 171.888 172.243 -0.355 RESID 196 (S): CA 58.247 58.247 57.820 0.427 RESID 196 (S): CB 65.725 65.725 66.193 -0.468 RESID 196 (S): H 8.857 8.857 9.092 -0.235 RESID 197 (S): N 118.057 118.057 119.799 -1.742 RESID 197 (S): HA 5.223 5.223 5.658 -0.435 RESID 197 (S): C 174.114 174.114 172.903 1.211 RESID 197 (S): CA 55.994 55.994 56.310 -0.316 RESID 197 (S): CB 64.110 64.110 64.190 -0.080 RESID 197 (S): H 9.135 9.135 8.801 0.334 RESID 198 (I): N 127.665 127.665 127.574 0.091 RESID 198 (I): HA 4.741 4.741 4.467 0.274 RESID 198 (I): C 173.818 173.818 175.240 -1.422 RESID 198 (I): CA 60.480 60.480 59.872 0.608 RESID 198 (I): CB 40.878 40.878 39.832 1.046 RESID 198 (I): H 9.031 9.031 8.583 0.448 RESID 199 (L): N 128.945 128.945 127.580 1.365 RESID 199 (L): HA 5.026 5.026 5.101 -0.075 RESID 199 (L): C 175.234 175.234 175.655 -0.421 RESID 199 (L): CA 53.514 53.514 54.066 -0.552 RESID 199 (L): CB 45.520 45.520 42.505 3.015 RESID 199 (L): H 8.752 8.752 9.102 -0.350 RESID 200 (L): N 127.146 127.146 125.380 1.766 RESID 200 (L): HA 5.038 5.038 5.274 -0.236 RESID 200 (L): C 174.581 174.581 175.464 -0.883 RESID 200 (L): CA 54.232 54.232 53.497 0.735 RESID 200 (L): CB 44.702 44.702 45.401 -0.699 RESID 200 (L): H 9.350 9.350 8.735 0.615 RESID 201 (D): N 121.528 121.528 121.133 0.395 RESID 201 (D): HA 5.514 5.514 5.359 0.155 RESID 201 (D): C 175.779 175.779 176.283 -0.504 RESID 201 (D): CA 52.503 52.503 52.648 -0.145 RESID 201 (D): CB 43.726 43.726 42.421 1.305 RESID 201 (D): H 8.972 8.972 9.194 -0.221 RESID 202 (V): N 125.557 125.557 123.736 1.821 RESID 202 (V): HA 4.536 4.536 4.120 0.416 RESID 202 (V): C 174.736 174.736 175.075 -0.339 RESID 202 (V): CA 61.286 61.286 62.420 -1.134 RESID 202 (V): CB 32.529 32.529 31.786 0.743 RESID 202 (V): H 9.815 9.815 9.100 0.715 RESID 203 (K): N 128.321 128.321 128.880 -0.559 RESID 203 (K): HA 4.818 4.818 4.806 0.012 RESID 203 (K): C 174.191 174.191 174.130 0.061 RESID 203 (K): CA 53.757 53.757 52.798 0.959 RESID 203 (K): CB 32.670 32.670 35.133 -2.463 RESID 203 (K): H 8.752 8.752 7.925 0.827 RESID 204 (P): HA 5.454 5.454 5.118 0.336 RESID 204 (P): C 176.677 176.677 176.557 0.120 RESID 204 (P): CA 61.390 61.390 62.082 -0.692 RESID 204 (P): CB 33.920 33.920 32.609 1.311 RESID 205 (W): N 117.327 117.327 121.981 -4.654 RESID 205 (W): HA 4.269 4.269 4.515 -0.246 RESID 205 (W): C 176.697 176.697 176.910 -0.213 RESID 205 (W): CA 60.695 60.695 58.927 1.768 RESID 205 (W): CB 30.586 30.586 30.015 0.571 RESID 205 (W): H 6.870 6.870 8.672 -1.802 RESID 206 (D): N 113.231 113.231 116.102 -2.871 RESID 206 (D): HA 4.605 4.605 4.887 -0.282 RESID 206 (D): C 175.608 175.608 176.490 -0.882 RESID 206 (D): CA 54.141 54.141 52.712 1.429 RESID 206 (D): CB 41.312 41.312 43.014 -1.702 RESID 206 (D): H 8.165 8.165 7.931 0.234 RESID 207 (D): N 115.430 115.430 119.869 -4.439 RESID 207 (D): HA 4.351 4.351 4.418 -0.067 RESID 207 (D): C 176.230 176.230 176.915 -0.685 RESID 207 (D): CA 55.425 55.425 57.096 -1.671 RESID 207 (D): CB 40.016 40.016 40.904 -0.888 RESID 207 (D): H 8.868 8.868 8.781 0.087 RESID 208 (E): N 120.067 120.067 117.409 2.658 RESID 208 (E): HA 4.442 4.442 4.169 0.273 RESID 208 (E): C 177.522 177.522 176.714 0.808 RESID 208 (E): CA 55.984 55.984 57.504 -1.520 RESID 208 (E): CB 30.494 30.494 30.112 0.382 RESID 208 (E): H 8.776 8.776 8.239 0.537 RESID 209 (T): N 120.588 120.588 116.403 4.185 RESID 209 (T): HA 4.169 4.169 4.327 -0.158 RESID 209 (T): C 174.207 174.207 173.423 0.784 RESID 209 (T): CA 64.722 64.722 64.616 0.106 RESID 209 (T): CB 70.012 70.012 69.283 0.729 RESID 209 (T): H 7.725 7.725 7.331 0.394 RESID 210 (D): N 127.978 127.978 127.044 0.934 RESID 210 (D): HA 4.579 4.579 4.612 -0.033 RESID 210 (D): C 176.339 176.339 176.977 -0.638 RESID 210 (D): CA 54.042 54.042 54.276 -0.234 RESID 210 (D): CB 40.894 40.894 41.711 -0.817 RESID 210 (D): H 9.262 9.262 8.664 0.598 RESID 211 (M): N 125.896 125.896 125.179 0.717 RESID 211 (M): HA 4.590 4.590 4.223 0.367 RESID 211 (M): C 180.433 180.433 177.164 3.269 RESID 211 (M): CA 55.460 55.460 58.328 -2.868 RESID 211 (M): CB 29.162 29.162 32.588 -3.426 RESID 211 (M): H 8.858 8.858 8.778 0.080 RESID 212 (A): N 126.374 126.374 121.610 4.764 RESID 212 (A): HA 4.276 4.276 4.073 0.203 RESID 212 (A): C 181.102 181.102 179.308 1.794 RESID 212 (A): CA 55.227 55.227 54.837 0.390 RESID 212 (A): CB 17.521 17.521 18.346 -0.825 RESID 212 (A): H 8.366 8.366 7.990 0.376 RESID 213 (Q): N 121.014 121.014 118.588 2.426 RESID 213 (Q): HA 3.923 3.923 3.972 -0.049 RESID 213 (Q): C 178.114 178.114 178.090 0.024 RESID 213 (Q): CA 58.183 58.183 58.291 -0.108 RESID 213 (Q): CB 28.279 28.279 27.936 0.343 RESID 213 (Q): H 7.855 7.855 8.774 -0.919 RESID 214 (L): N 121.166 121.166 121.238 -0.072 RESID 214 (L): HA 3.345 3.345 3.815 -0.470 RESID 214 (L): C 178.005 178.005 178.871 -0.866 RESID 214 (L): CA 60.252 60.252 58.799 1.453 RESID 214 (L): CB 42.517 42.517 41.430 1.087 RESID 214 (L): H 8.192 8.192 7.545 0.647 RESID 215 (E): N 118.687 118.687 119.283 -0.596 RESID 215 (E): HA 3.324 3.324 3.886 -0.562 RESID 215 (E): C 176.604 176.604 178.571 -1.967 RESID 215 (E): CA 60.127 60.127 59.422 0.705 RESID 215 (E): CB 28.297 28.297 29.643 -1.346 RESID 215 (E): H 7.902 7.902 7.603 0.299 RESID 216 (A): N 120.792 120.792 122.172 -1.380 RESID 216 (A): HA 3.821 3.821 3.885 -0.064 RESID 216 (A): C 181.102 181.102 179.751 1.351 RESID 216 (A): CA 54.941 54.941 55.079 -0.138 RESID 216 (A): CB 17.449 17.449 18.017 -0.568 RESID 216 (A): H 7.763 7.763 7.949 -0.186 RESID 217 (C): N 116.592 116.592 117.259 -0.667 RESID 217 (C): HA 3.433 3.433 3.783 -0.350 RESID 217 (C): C 177.522 177.522 177.292 0.230 RESID 217 (C): CA 63.830 63.830 62.386 1.444 RESID 217 (C): CB 24.440 24.440 25.861 -1.421 RESID 217 (C): H 8.002 8.002 8.219 -0.216 RESID 218 (V): N 121.495 121.495 120.748 0.747 RESID 218 (V): HA 3.171 3.171 3.858 -0.687 RESID 218 (V): C 175.732 175.732 177.892 -2.160 RESID 218 (V): CA 67.517 67.517 66.328 1.190 RESID 218 (V): CB 31.103 31.103 31.269 -0.166 RESID 218 (V): H 7.537 7.537 7.464 0.073 RESID 219 (R): N 112.233 112.233 118.816 -6.583 RESID 219 (R): HA 2.754 2.754 3.746 -0.992 RESID 219 (R): C 176.308 176.308 176.908 -0.600 RESID 219 (R): CA 58.195 58.195 57.746 0.449 RESID 219 (R): CB 29.262 29.262 29.523 -0.261 RESID 219 (R): H 7.839 7.839 8.087 -0.248 RESID 220 (S): N 114.342 114.342 114.634 -0.292 RESID 220 (S): HA 4.347 4.347 4.479 -0.132 RESID 220 (S): C 174.752 174.752 174.163 0.589 RESID 220 (S): CA 59.704 59.704 59.604 0.100 RESID 220 (S): CB 63.381 63.381 63.794 -0.412 RESID 220 (S): H 7.469 7.469 7.688 -0.219 RESID 221 (I): N 125.718 125.718 123.994 1.724 RESID 221 (I): HA 4.038 4.038 4.108 -0.070 RESID 221 (I): C 175.405 175.405 174.967 0.438 RESID 221 (I): CA 63.541 63.541 62.124 1.417 RESID 221 (I): CB 38.013 38.013 37.357 0.656 RESID 221 (I): H 7.755 7.755 7.438 0.317 RESID 222 (Q): N 130.962 130.962 127.900 3.062 RESID 222 (Q): HA 4.899 4.899 4.637 0.262 RESID 222 (Q): C 174.549 174.549 174.243 0.306 RESID 222 (Q): CA 54.505 54.505 54.626 -0.121 RESID 222 (Q): CB 30.211 30.211 29.969 0.242 RESID 222 (Q): H 8.553 8.553 8.563 -0.010 RESID 223 (L): N 124.833 124.833 125.214 -0.381 RESID 223 (L): HA 4.599 4.599 4.760 -0.161 RESID 223 (L): C 175.919 175.919 176.176 -0.257 RESID 223 (L): CA 53.188 53.188 53.270 -0.082 RESID 223 (L): CB 45.993 45.993 45.713 0.280 RESID 223 (L): H 8.275 8.275 8.127 0.148 RESID 224 (D): N 123.048 123.048 122.820 0.228 RESID 224 (D): HA 4.354 4.354 4.574 -0.220 RESID 224 (D): C 176.433 176.433 176.657 -0.224 RESID 224 (D): CA 55.873 55.873 55.552 0.321 RESID 224 (D): CB 40.390 40.390 40.883 -0.493 RESID 224 (D): H 8.545 8.545 8.690 -0.145 RESID 225 (G): N 111.619 111.619 112.052 -0.433 RESID 225 (G): C 172.261 172.261 173.249 -0.988 RESID 225 (G): CA 45.500 45.500 44.934 0.566 RESID 225 (G): H 8.494 8.494 8.733 -0.239 RESID 226 (L): N 121.051 121.051 122.176 -1.125 RESID 226 (L): HA 4.896 4.896 4.805 0.091 RESID 226 (L): C 175.483 175.483 174.897 0.586 RESID 226 (L): CA 53.933 53.933 53.866 0.067 RESID 226 (L): CB 45.396 45.396 41.615 3.781 RESID 226 (L): H 7.624 7.624 7.468 0.156 RESID 227 (V): N 127.451 127.451 125.632 1.819 RESID 227 (V): HA 4.372 4.372 4.081 0.291 RESID 227 (V): C 176.433 176.433 174.877 1.556 RESID 227 (V): CA 61.598 61.598 60.537 1.061 RESID 227 (V): CB 34.819 34.819 35.307 -0.488 RESID 227 (V): H 8.509 8.509 8.857 -0.348 RESID 228 (W): N 129.260 129.260 125.512 3.748 RESID 228 (W): HA 4.707 4.707 4.877 -0.170 RESID 228 (W): C 177.117 177.117 176.312 0.805 RESID 228 (W): CA 58.314 58.314 57.039 1.274 RESID 228 (W): CB 31.472 31.472 31.326 0.146 RESID 228 (W): H 8.964 8.964 8.559 0.405 RESID 229 (G): N 114.266 114.266 110.169 4.097 RESID 229 (G): C 173.195 173.195 173.152 0.043 RESID 229 (G): CA 43.825 43.825 44.259 -0.434 RESID 229 (G): H 9.276 9.276 8.836 0.440 RESID 230 (A): N 126.413 126.413 122.368 4.045 RESID 230 (A): HA 4.461 4.461 4.665 -0.204 RESID 230 (A): C 176.697 176.697 176.478 0.219 RESID 230 (A): CA 52.641 52.641 51.624 1.017 RESID 230 (A): CB 20.193 20.193 20.413 -0.220 RESID 230 (A): H 8.529 8.529 8.130 0.399 RESID 231 (S): N 112.657 112.657 116.317 -3.660 RESID 231 (S): HA 5.635 5.635 5.489 0.146 RESID 231 (S): C 173.615 173.615 173.744 -0.129 RESID 231 (S): CA 56.365 56.365 57.105 -0.740 RESID 231 (S): CB 67.268 67.268 64.948 2.320 RESID 231 (S): H 8.749 8.749 8.454 0.295 RESID 232 (K): N 117.242 117.242 123.297 -6.055 RESID 232 (K): HA 4.560 4.560 4.769 -0.209 RESID 232 (K): C 173.989 173.989 174.493 -0.504 RESID 232 (K): CA 55.400 55.400 54.928 0.471 RESID 232 (K): CB 36.194 36.194 35.578 0.616 RESID 232 (K): H 8.878 8.878 9.104 -0.226 RESID 233 (L): N 121.600 121.600 122.858 -1.258 RESID 233 (L): HA 5.335 5.335 5.386 -0.051 RESID 233 (L): C 177.491 177.491 176.020 1.471 RESID 233 (L): CA 53.444 53.444 53.764 -0.320 RESID 233 (L): CB 42.834 42.834 42.685 0.149 RESID 233 (L): H 8.563 8.563 8.647 -0.084 RESID 234 (V): N 124.838 124.838 124.686 0.152 RESID 234 (V): HA 4.645 4.645 4.554 0.091 RESID 234 (V): C 173.901 173.901 174.181 -0.280 RESID 234 (V): CA 59.264 59.264 59.053 0.211 RESID 234 (V): CB 35.101 35.101 33.373 1.728 RESID 234 (V): H 8.943 8.943 8.996 -0.053 RESID 235 (P): HA 4.643 4.643 4.331 0.312 RESID 235 (P): C 177.132 177.132 176.536 0.596 RESID 235 (P): CA 63.699 63.699 63.459 0.240 RESID 235 (P): CB 32.533 32.533 31.881 0.652 RESID 236 (V): N 118.154 118.154 121.177 -3.023 RESID 236 (V): HA 4.445 4.445 4.521 -0.076 RESID 236 (V): C 175.577 175.577 175.860 -0.283 RESID 236 (V): CA 61.591 61.591 61.186 0.405 RESID 236 (V): CB 32.572 32.572 32.588 -0.016 RESID 236 (V): H 8.542 8.542 8.164 0.378 RESID 237 (G): N 110.140 110.140 107.889 2.251 RESID 237 (G): C 174.020 174.020 172.215 1.805 RESID 237 (G): CA 45.031 45.031 45.389 -0.358 RESID 237 (G): H 7.768 7.768 7.343 0.425 RESID 238 (Y): HA 4.225 4.225 4.617 -0.392 RESID 238 (Y): C 176.091 176.091 176.555 -0.464 RESID 238 (Y): CA 59.020 59.020 57.989 1.030 RESID 238 (Y): CB 35.844 35.844 38.667 -2.823 RESID 239 (G): N 107.953 107.953 114.063 -6.110 RESID 239 (G): C 173.911 173.911 173.867 0.044 RESID 239 (G): CA 45.713 45.713 44.916 0.797 RESID 239 (G): H 8.384 8.384 8.762 -0.378 RESID 240 (I): N 120.226 120.226 126.378 -6.152 RESID 240 (I): HA 4.164 4.164 4.072 0.092 RESID 240 (I): C 175.701 175.701 174.744 0.957 RESID 240 (I): CA 60.632 60.632 61.820 -1.188 RESID 240 (I): CB 38.904 38.904 37.723 1.181 RESID 240 (I): H 7.760 7.760 7.752 0.008 RESID 241 (R): N 126.823 126.823 125.880 0.943 RESID 241 (R): HA 5.014 5.014 4.861 0.153 RESID 241 (R): C 174.300 174.300 174.935 -0.635 RESID 241 (R): CA 54.670 54.670 54.165 0.505 RESID 241 (R): CB 32.922 32.922 33.970 -1.048 RESID 241 (R): H 8.808 8.808 8.388 0.420 RESID 242 (K): N 115.451 115.451 120.347 -4.896 RESID 242 (K): HA 4.826 4.826 4.553 0.273 RESID 242 (K): C 174.347 174.347 175.272 -0.925 RESID 242 (K): CA 53.377 53.377 54.655 -1.278 RESID 242 (K): CB 34.960 34.960 34.360 0.600 RESID 242 (K): H 8.706 8.706 8.929 -0.223 RESID 243 (L): N 122.960 122.960 126.368 -3.408 RESID 243 (L): HA 4.739 4.739 4.848 -0.109 RESID 243 (L): C 174.347 174.347 175.065 -0.718 RESID 243 (L): CA 54.009 54.009 53.716 0.293 RESID 243 (L): CB 44.167 44.167 42.416 1.752 RESID 243 (L): H 8.622 8.622 8.703 -0.081 RESID 244 (Q): N 129.598 129.598 128.307 1.291 RESID 244 (Q): HA 5.954 5.954 5.063 0.891 RESID 244 (Q): C 174.985 174.985 174.194 0.791 RESID 244 (Q): CA 54.799 54.799 54.698 0.101 RESID 244 (Q): CB 32.411 32.411 30.882 1.529 RESID 244 (Q): H 9.210 9.210 9.233 -0.023 RESID 245 (I): N 125.882 125.882 127.688 -1.806 RESID 245 (I): HA 5.099 5.099 4.791 0.308 RESID 245 (I): C 171.419 171.419 173.327 -1.908 RESID 245 (I): CA 59.125 59.125 58.852 0.273 RESID 245 (I): CB 42.751 42.751 41.870 0.881 RESID 245 (I): H 9.487 9.487 9.301 0.186 RESID 246 (Q): N 128.336 128.336 129.607 -1.271 RESID 246 (Q): HA 5.480 5.480 4.999 0.481 RESID 246 (Q): C 175.561 175.561 175.065 0.496 RESID 246 (Q): CA 54.438 54.438 54.660 -0.222 RESID 246 (Q): CB 31.554 31.554 30.922 0.632 RESID 246 (Q): H 8.379 8.379 8.774 -0.395 RESID 247 (C): N 116.801 116.801 124.395 -7.594 RESID 247 (C): HA 5.114 5.114 5.256 -0.142 RESID 247 (C): C 172.075 172.075 173.024 -0.949 RESID 247 (C): CA 56.345 56.345 55.816 0.528 RESID 247 (C): CB 32.050 32.050 30.579 1.471 RESID 247 (C): H 9.249 9.249 9.067 0.182 RESID 248 (V): N 120.600 120.600 125.289 -4.689 RESID 248 (V): HA 5.026 5.026 4.720 0.306 RESID 248 (V): C 176.256 176.256 175.116 1.140 RESID 248 (V): CA 61.248 61.248 61.173 0.075 RESID 248 (V): CB 34.444 34.444 32.589 1.855 RESID 248 (V): H 8.394 8.394 9.076 -0.682 RESID 249 (V): N 119.250 119.250 123.446 -4.196 RESID 249 (V): HA 5.631 5.631 5.214 0.417 RESID 249 (V): C 175.657 175.657 175.265 0.392 RESID 249 (V): CA 57.398 57.398 58.403 -1.005 RESID 249 (V): CB 35.514 35.514 34.080 1.434 RESID 249 (V): H 8.944 8.944 9.217 -0.273 RESID 250 (E): HA 4.708 4.708 4.675 0.033 RESID 250 (E): C 176.890 176.890 176.953 -0.063 RESID 250 (E): CA 55.195 55.195 55.840 -0.645 RESID 250 (E): CB 29.683 29.683 29.495 0.188 RESID 251 (D): N 127.976 127.976 126.306 1.670 RESID 251 (D): HA 4.309 4.309 4.519 -0.210 RESID 251 (D): C 176.900 176.900 177.184 -0.284 RESID 251 (D): CA 57.111 57.111 57.528 -0.417 RESID 251 (D): CB 40.816 40.816 40.717 0.099 RESID 251 (D): H 8.357 8.357 8.736 -0.379 RESID 252 (D): N 115.190 115.190 117.435 -2.245 RESID 252 (D): HA 4.405 4.405 4.571 -0.166 RESID 252 (D): C 176.293 176.293 176.765 -0.472 RESID 252 (D): CA 55.525 55.525 56.044 -0.519 RESID 252 (D): CB 40.375 40.375 41.059 -0.684 RESID 252 (D): H 9.054 9.054 8.375 0.679 RESID 253 (K): N 117.202 117.202 117.400 -0.198 RESID 253 (K): HA 4.423 4.423 4.463 -0.040 RESID 253 (K): C 176.510 176.510 176.686 -0.176 RESID 253 (K): CA 58.155 58.155 57.038 1.117 RESID 253 (K): CB 36.643 36.643 35.299 1.344 RESID 253 (K): H 7.920 7.920 7.763 0.157 RESID 254 (V): N 119.558 119.558 120.752 -1.194 RESID 254 (V): HA 4.205 4.205 4.168 0.037 RESID 254 (V): C 173.398 173.398 175.054 -1.656 RESID 254 (V): CA 62.024 62.024 61.497 0.527 RESID 254 (V): CB 35.209 35.209 32.390 2.819 RESID 254 (V): H 7.850 7.850 8.385 -0.535 RESID 255 (G): N 111.966 111.966 113.040 -1.074 RESID 255 (G): C 174.736 174.736 175.557 -0.821 RESID 255 (G): CA 43.332 43.332 43.789 -0.457 RESID 255 (G): H 7.421 7.421 8.277 -0.856 RESID 256 (T): N 111.192 111.192 112.796 -1.604 RESID 256 (T): HA 3.714 3.714 3.935 -0.221 RESID 256 (T): C 174.767 174.767 175.825 -1.058 RESID 256 (T): CA 65.953 65.953 65.115 0.838 RESID 256 (T): CB 67.216 67.216 68.755 -1.539 RESID 256 (T): H 8.683 8.683 8.651 0.032 RESID 257 (D): N 121.124 121.124 122.167 -1.043 RESID 257 (D): HA 4.351 4.351 4.395 -0.044 RESID 257 (D): C 178.425 178.425 178.504 -0.079 RESID 257 (D): CA 57.268 57.268 57.849 -0.581 RESID 257 (D): CB 39.437 39.437 40.264 -0.827 RESID 257 (D): H 8.517 8.517 8.609 -0.092 RESID 258 (L): N 123.141 123.141 118.301 4.840 RESID 258 (L): HA 4.270 4.270 4.197 0.073 RESID 258 (L): C 178.425 178.425 178.733 -0.308 RESID 258 (L): CA 57.470 57.470 57.587 -0.117 RESID 258 (L): CB 41.854 41.854 41.134 0.720 RESID 258 (L): H 7.607 7.607 7.678 -0.070 RESID 259 (L): N 117.391 117.391 117.623 -0.232 RESID 259 (L): HA 3.896 3.896 4.179 -0.283 RESID 259 (L): C 178.456 178.456 178.856 -0.400 RESID 259 (L): CA 58.170 58.170 57.990 0.180 RESID 259 (L): CB 42.297 42.297 40.923 1.374 RESID 259 (L): H 7.468 7.468 7.447 0.021 RESID 260 (E): N 116.897 116.897 120.168 -3.271 RESID 260 (E): HA 3.723 3.723 3.966 -0.243 RESID 260 (E): C 179.172 179.172 179.208 -0.036 RESID 260 (E): CA 61.116 61.116 59.818 1.298 RESID 260 (E): CB 29.643 29.643 29.146 0.497 RESID 260 (E): H 8.263 8.263 8.878 -0.615 RESID 261 (E): N 120.890 120.890 119.661 1.229 RESID 261 (E): HA 3.897 3.897 4.050 -0.153 RESID 261 (E): C 178.773 178.773 179.041 -0.268 RESID 261 (E): CA 59.584 59.584 59.245 0.339 RESID 261 (E): CB 29.851 29.851 29.471 0.380 RESID 261 (E): H 8.040 8.040 7.614 0.426 RESID 262 (E): N 116.104 116.104 119.027 -2.923 RESID 262 (E): HA 4.046 4.046 3.932 0.114 RESID 262 (E): C 178.814 178.814 179.325 -0.511 RESID 262 (E): CA 58.733 58.733 58.780 -0.047 RESID 262 (E): CB 29.689 29.689 29.535 0.154 RESID 262 (E): H 8.415 8.415 7.696 0.719 RESID 263 (I): N 118.064 118.064 118.563 -0.499 RESID 263 (I): HA 4.014 4.014 4.031 -0.017 RESID 263 (I): C 177.631 177.631 177.761 -0.130 RESID 263 (I): CA 65.569 65.569 64.957 0.612 RESID 263 (I): CB 39.009 39.009 37.804 1.205 RESID 263 (I): H 8.261 8.261 8.387 -0.126 RESID 264 (T): N 108.088 108.088 110.976 -2.888 RESID 264 (T): HA 3.740 3.740 4.171 -0.431 RESID 264 (T): C 176.044 176.044 175.774 0.270 RESID 264 (T): CA 65.209 65.209 64.711 0.498 RESID 264 (T): CB 69.049 69.049 68.683 0.366 RESID 264 (T): H 8.099 8.099 8.016 0.083 RESID 265 (K): N 119.548 119.548 120.549 -1.001 RESID 265 (K): HA 4.169 4.169 4.136 0.033 RESID 265 (K): C 178.830 178.830 177.977 0.853 RESID 265 (K): CA 58.679 58.679 58.481 0.198 RESID 265 (K): CB 32.065 32.065 32.249 -0.184 RESID 265 (K): H 7.062 7.062 7.348 -0.286 RESID 266 (F): N 121.515 121.515 118.443 3.072 RESID 266 (F): HA 5.099 5.099 4.617 0.482 RESID 266 (F): C 177.631 177.631 177.424 0.207 RESID 266 (F): CA 57.655 57.655 57.610 0.045 RESID 266 (F): CB 35.356 35.356 38.195 -2.839 RESID 266 (F): H 7.418 7.418 7.197 0.221 RESID 267 (E): N 122.420 122.420 119.855 2.565 RESID 267 (E): HA 4.509 4.509 4.250 0.259 RESID 267 (E): C 177.662 177.662 178.382 -0.720 RESID 267 (E): CA 58.743 58.743 59.048 -0.305 RESID 267 (E): CB 30.502 30.502 28.734 1.768 RESID 267 (E): H 8.042 8.042 7.927 0.115 RESID 268 (E): N 119.800 119.800 118.305 1.495 RESID 268 (E): HA 4.005 4.005 4.288 -0.283 RESID 268 (E): C 176.713 176.713 177.760 -1.047 RESID 268 (E): CA 58.770 58.770 58.565 0.205 RESID 268 (E): CB 28.755 28.755 29.081 -0.326 RESID 268 (E): H 9.408 9.408 8.215 1.193 RESID 269 (H): N 113.028 113.028 115.646 -2.618 RESID 269 (H): HA 5.117 5.117 5.075 0.042 RESID 269 (H): C 173.958 173.958 174.301 -0.343 RESID 269 (H): CA 57.551 57.551 57.376 0.175 RESID 269 (H): CB 35.223 35.223 33.157 2.066 RESID 269 (H): H 7.479 7.479 8.308 -0.829 RESID 270 (V): N 116.766 116.766 120.769 -4.003 RESID 270 (V): HA 3.596 3.596 4.526 -0.930 RESID 270 (V): C 173.273 173.273 175.747 -2.474 RESID 270 (V): CA 62.967 62.967 61.652 1.315 RESID 270 (V): CB 33.871 33.871 32.476 1.395 RESID 270 (V): H 8.107 8.107 7.945 0.162 RESID 271 (Q): N 126.360 126.360 128.702 -2.342 RESID 271 (Q): HA 2.784 2.784 2.009 0.775 RESID 271 (Q): C 175.779 175.779 175.216 0.563 RESID 271 (Q): CA 56.392 56.392 57.500 -1.108 RESID 271 (Q): CB 28.853 28.853 28.837 0.016 RESID 271 (Q): H 8.516 8.516 8.694 -0.178 RESID 272 (S): N 109.030 109.030 110.085 -1.055 RESID 272 (S): HA 4.405 4.405 4.626 -0.221 RESID 272 (S): C 171.294 171.294 172.476 -1.182 RESID 272 (S): CA 57.837 57.837 57.424 0.413 RESID 272 (S): CB 65.344 65.344 67.407 -2.063 RESID 272 (S): H 7.348 7.348 7.422 -0.074 RESID 273 (V): N 119.322 119.322 123.143 -3.821 RESID 273 (V): HA 5.023 5.023 4.702 0.321 RESID 273 (V): C 172.977 172.977 175.031 -2.054 RESID 273 (V): CA 60.101 60.101 61.315 -1.214 RESID 273 (V): CB 35.269 35.269 32.671 2.598 RESID 273 (V): H 8.598 8.598 8.771 -0.173 RESID 274 (D): N 124.380 124.380 128.769 -4.389 RESID 274 (D): HA 5.090 5.090 4.888 0.202 RESID 274 (D): C 174.814 174.814 175.069 -0.255 RESID 274 (D): CA 52.566 52.566 53.168 -0.602 RESID 274 (D): CB 45.145 45.145 43.953 1.192 RESID 274 (D): H 8.906 8.906 8.194 0.712 RESID 275 (I): N 122.948 122.948 122.750 0.198 RESID 275 (I): HA 4.218 4.218 4.444 -0.226 RESID 275 (I): C 175.328 175.328 176.189 -0.861 RESID 275 (I): CA 60.650 60.650 59.262 1.388 RESID 275 (I): CB 36.145 36.145 36.045 0.100 RESID 275 (I): H 8.912 8.912 8.734 0.178 RESID 276 (A): N 133.690 133.690 131.924 1.766 RESID 276 (A): HA 4.323 4.323 4.268 0.055 RESID 276 (A): C 177.974 177.974 176.959 1.015 RESID 276 (A): CA 53.568 53.568 53.383 0.185 RESID 276 (A): CB 19.325 19.325 20.032 -0.707 RESID 276 (A): H 9.008 9.008 8.904 0.104 RESID 277 (A): N 118.383 118.383 116.457 1.926 RESID 277 (A): HA 4.505 4.505 4.495 0.010 RESID 277 (A): C 174.892 174.892 174.256 0.636 RESID 277 (A): CA 52.726 52.726 51.866 0.860 RESID 277 (A): CB 21.783 21.783 20.759 1.024 RESID 277 (A): H 7.991 7.991 7.510 0.481 RESID 278 (F): N 122.104 122.104 121.238 0.866 RESID 278 (F): HA 5.132 5.132 4.867 0.265 RESID 278 (F): C 173.966 173.966 173.792 0.174 RESID 278 (F): CA 57.350 57.350 57.400 -0.050 RESID 278 (F): CB 41.331 41.331 41.145 0.186 RESID 278 (F): H 8.426 8.426 8.603 -0.177 RESID 279 (N): N 123.277 123.277 127.498 -4.221 RESID 279 (N): HA 5.017 5.017 5.073 -0.056 RESID 279 (N): C 173.335 173.335 173.617 -0.282 RESID 279 (N): CA 52.589 52.589 52.408 0.181 RESID 279 (N): CB 42.676 42.676 41.282 1.394 RESID 279 (N): H 8.729 8.729 8.775 -0.046 RESID 280 (K): N 123.692 123.692 123.681 0.011 RESID 280 (K): HA 4.551 4.551 4.221 0.330 RESID 280 (K): C 176.417 176.417 175.406 1.011 RESID 280 (K): CA 56.797 56.797 56.090 0.707 RESID 280 (K): CB 32.487 32.487 32.853 -0.366 RESID 280 (K): H 8.636 8.636 8.467 0.169 N HA C CA CB H RESID 151 (G): 3.676 ----- 0.852 0.225 ----- 0.178 RESID 152 (S): 1.555 -0.048 0.635 1.275 -2.047 0.840 RESID 153 (E): 4.966 0.204 0.733 -0.408 1.057 -0.001 RESID 154 (D): 2.099 0.188 0.027 -0.955 0.048 0.064 RESID 155 (D): 1.049 -0.046 0.672 0.977 0.151 0.030 RESID 156 (D): -0.774 -0.169 0.573 1.118 -0.829 -0.198 RESID 157 (I): -0.446 -0.119 0.148 0.333 0.561 -0.307 RESID 158 (D): -1.325 -0.025 1.024 0.825 -0.656 -0.045 RESID 159 (L): -1.509 -0.363 0.937 1.564 1.209 -0.511 RESID 160 (F): -2.322 0.442 -0.501 -0.375 1.204 0.083 RESID 161 (G): 0.973 ----- 0.585 0.401 ----- -0.315 RESID 162 (S): -1.892 -0.201 -0.682 0.899 0.436 0.441 RESID 163 (D): -2.780 0.097 -0.341 -0.668 0.048 -0.030 RESID 164 (N): -0.553 0.375 0.502 -0.371 1.825 -0.218 RESID 165 (E): 7.059 0.343 0.753 -1.654 1.609 -0.202 RESID 166 (E): 3.986 -0.016 0.889 0.440 -0.304 0.517 RESID 167 (E): 3.904 0.139 2.157 -0.950 1.586 0.179 RESID 168 (D): 3.178 0.062 -0.267 0.383 0.349 0.088 RESID 169 (K): -2.750 0.019 0.363 -0.159 -0.043 -0.190 RESID 170 (E): -0.350 0.024 -0.291 -0.820 -0.007 0.574 RESID 171 (A): 1.915 0.088 0.544 -0.727 0.342 -0.990 RESID 172 (A): 1.406 0.155 0.109 -0.396 0.258 0.588 RESID 173 (Q): 0.495 0.052 -0.095 -0.160 -0.033 0.462 RESID 174 (L): -0.495 0.186 -0.333 -0.435 0.288 -0.390 RESID 175 (R): 1.529 0.072 -0.649 0.622 1.016 -0.397 RESID 176 (E): -0.744 0.004 -0.040 -0.407 0.772 0.334 RESID 177 (E): 0.934 0.106 -0.839 -0.226 0.137 -0.100 RESID 178 (R): 0.855 -0.067 -0.614 0.416 -0.191 -0.281 RESID 179 (L): 0.083 -0.081 0.261 0.346 0.973 -0.119 RESID 180 (R): 0.398 0.163 -0.733 -1.946 0.182 -0.152 RESID 181 (Q): 0.138 0.088 -0.725 -1.123 1.162 0.042 RESID 182 (Y): -1.482 0.375 -0.432 -2.077 -0.009 -0.082 RESID 183 (A): 3.379 0.057 -0.108 -1.065 0.559 -0.236 RESID 184 (E): 1.484 0.010 -1.037 -0.600 0.071 0.554 RESID 185 (K): 3.319 0.013 -0.437 2.034 0.163 -0.058 RESID 186 (K): 1.257 -0.083 0.616 2.463 -0.237 0.454 RESID 187 (A): -4.059 -0.046 0.736 0.433 1.375 -0.500 RESID 188 (K): -3.905 -0.206 1.569 0.065 -0.105 0.313 RESID 189 (K): -0.756 -0.159 0.195 -0.467 -1.366 -0.153 RESID 190 (P): ----- -0.246 0.862 0.588 -1.206 ----- RESID 191 (A): 2.784 0.063 -0.612 -0.571 0.469 0.039 RESID 192 (L): 7.162 0.484 0.590 -2.058 0.989 0.173 RESID 193 (V): 2.832 -0.140 -0.770 -0.151 0.355 0.412 RESID 194 (A): -2.618 -0.121 1.461 0.646 -0.927 -1.002 RESID 195 (K): 2.179 0.127 0.791 0.262 1.980 0.165 RESID 196 (S): -3.996 0.454 -0.355 0.427 -0.468 -0.235 RESID 197 (S): -1.742 -0.435 1.211 -0.316 -0.080 0.334 RESID 198 (I): 0.091 0.274 -1.422 0.608 1.046 0.448 RESID 199 (L): 1.365 -0.075 -0.421 -0.552 3.015 -0.350 RESID 200 (L): 1.766 -0.236 -0.883 0.735 -0.699 0.615 RESID 201 (D): 0.395 0.155 -0.504 -0.145 1.305 -0.221 RESID 202 (V): 1.821 0.416 -0.339 -1.134 0.743 0.715 RESID 203 (K): -0.559 0.012 0.061 0.959 -2.463 0.827 RESID 204 (P): ----- 0.336 0.120 -0.692 1.311 ----- RESID 205 (W): -4.654 -0.246 -0.213 1.768 0.571 -1.802 RESID 206 (D): -2.871 -0.282 -0.882 1.429 -1.702 0.234 RESID 207 (D): -4.439 -0.067 -0.685 -1.671 -0.888 0.087 RESID 208 (E): 2.658 0.273 0.808 -1.520 0.382 0.537 RESID 209 (T): 4.185 -0.158 0.784 0.106 0.729 0.394 RESID 210 (D): 0.934 -0.033 -0.638 -0.234 -0.817 0.598 RESID 211 (M): 0.717 0.367 3.269 -2.868 -3.426 0.080 RESID 212 (A): 4.764 0.203 1.794 0.390 -0.825 0.376 RESID 213 (Q): 2.426 -0.049 0.024 -0.108 0.343 -0.919 RESID 214 (L): -0.072 -0.470 -0.866 1.453 1.087 0.647 RESID 215 (E): -0.596 -0.562 -1.967 0.705 -1.346 0.299 RESID 216 (A): -1.380 -0.064 1.351 -0.138 -0.568 -0.186 RESID 217 (C): -0.667 -0.350 0.230 1.444 -1.421 -0.216 RESID 218 (V): 0.747 -0.687 -2.160 1.190 -0.166 0.073 RESID 219 (R): -6.583 -0.992 -0.600 0.449 -0.261 -0.248 RESID 220 (S): -0.292 -0.132 0.589 0.100 -0.412 -0.219 RESID 221 (I): 1.724 -0.070 0.438 1.417 0.656 0.317 RESID 222 (Q): 3.062 0.262 0.306 -0.121 0.242 -0.010 RESID 223 (L): -0.381 -0.161 -0.257 -0.082 0.280 0.148 RESID 224 (D): 0.228 -0.220 -0.224 0.321 -0.493 -0.145 RESID 225 (G): -0.433 ----- -0.988 0.566 ----- -0.239 RESID 226 (L): -1.125 0.091 0.586 0.067 3.781 0.156 RESID 227 (V): 1.819 0.291 1.556 1.061 -0.488 -0.348 RESID 228 (W): 3.748 -0.170 0.805 1.274 0.146 0.405 RESID 229 (G): 4.097 ----- 0.043 -0.434 ----- 0.440 RESID 230 (A): 4.045 -0.204 0.219 1.017 -0.220 0.399 RESID 231 (S): -3.660 0.146 -0.129 -0.740 2.320 0.295 RESID 232 (K): -6.055 -0.209 -0.504 0.471 0.616 -0.226 RESID 233 (L): -1.258 -0.051 1.471 -0.320 0.149 -0.084 RESID 234 (V): 0.152 0.091 -0.280 0.211 1.728 -0.053 RESID 235 (P): ----- 0.312 0.596 0.240 0.652 ----- RESID 236 (V): -3.023 -0.076 -0.283 0.405 -0.016 0.378 RESID 237 (G): 2.251 ----- 1.805 -0.358 ----- 0.425 RESID 238 (Y): ----- -0.392 -0.464 1.030 -2.823 ----- RESID 239 (G): -6.110 ----- 0.044 0.797 ----- -0.378 RESID 240 (I): -6.152 0.092 0.957 -1.188 1.181 0.008 RESID 241 (R): 0.943 0.153 -0.635 0.505 -1.048 0.420 RESID 242 (K): -4.896 0.273 -0.925 -1.278 0.600 -0.223 RESID 243 (L): -3.408 -0.109 -0.718 0.293 1.752 -0.081 RESID 244 (Q): 1.291 0.891 0.791 0.101 1.529 -0.023 RESID 245 (I): -1.806 0.308 -1.908 0.273 0.881 0.186 RESID 246 (Q): -1.271 0.481 0.496 -0.222 0.632 -0.395 RESID 247 (C): -7.594 -0.142 -0.949 0.528 1.471 0.182 RESID 248 (V): -4.689 0.306 1.140 0.075 1.855 -0.682 RESID 249 (V): -4.196 0.417 0.392 -1.005 1.434 -0.273 RESID 250 (E): ----- 0.033 -0.063 -0.645 0.188 ----- RESID 251 (D): 1.670 -0.210 -0.284 -0.417 0.099 -0.379 RESID 252 (D): -2.245 -0.166 -0.472 -0.519 -0.684 0.679 RESID 253 (K): -0.198 -0.040 -0.176 1.117 1.344 0.157 RESID 254 (V): -1.194 0.037 -1.656 0.527 2.819 -0.535 RESID 255 (G): -1.074 ----- -0.821 -0.457 ----- -0.856 RESID 256 (T): -1.604 -0.221 -1.058 0.838 -1.539 0.032 RESID 257 (D): -1.043 -0.044 -0.079 -0.581 -0.827 -0.092 RESID 258 (L): 4.840 0.073 -0.308 -0.117 0.720 -0.070 RESID 259 (L): -0.232 -0.283 -0.400 0.180 1.374 0.021 RESID 260 (E): -3.271 -0.243 -0.036 1.298 0.497 -0.615 RESID 261 (E): 1.229 -0.153 -0.268 0.339 0.380 0.426 RESID 262 (E): -2.923 0.114 -0.511 -0.047 0.154 0.719 RESID 263 (I): -0.499 -0.017 -0.130 0.612 1.205 -0.126 RESID 264 (T): -2.888 -0.431 0.270 0.498 0.366 0.083 RESID 265 (K): -1.001 0.033 0.853 0.198 -0.184 -0.286 RESID 266 (F): 3.072 0.482 0.207 0.045 -2.839 0.221 RESID 267 (E): 2.565 0.259 -0.720 -0.305 1.768 0.115 RESID 268 (E): 1.495 -0.283 -1.047 0.205 -0.326 1.193 RESID 269 (H): -2.618 0.042 -0.343 0.175 2.066 -0.829 RESID 270 (V): -4.003 -0.930 -2.474 1.315 1.395 0.162 RESID 271 (Q): -2.342 0.775 0.563 -1.108 0.016 -0.178 RESID 272 (S): -1.055 -0.221 -1.182 0.413 -2.063 -0.074 RESID 273 (V): -3.821 0.321 -2.054 -1.214 2.598 -0.173 RESID 274 (D): -4.389 0.202 -0.255 -0.602 1.192 0.712 RESID 275 (I): 0.198 -0.226 -0.861 1.388 0.100 0.178 RESID 276 (A): 1.766 0.055 1.015 0.185 -0.707 0.104 RESID 277 (A): 1.926 0.010 0.636 0.860 1.024 0.481 RESID 278 (F): 0.866 0.265 0.174 -0.050 0.186 -0.177 RESID 279 (N): -4.221 -0.056 -0.282 0.181 1.394 -0.046 RESID 280 (K): 0.011 0.330 1.011 0.707 -0.366 0.169 DATA CS_STAT_INFO N RMS: 2.853 ppm Count: 125 Average Difference: 0.191 +/- 2.858 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 138 Average Difference: -0.012 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.886 ppm Count: 131 Average Difference: 0.000 +/- 0.890 ppm DATA CS_STAT_INFO CA RMS: 0.879 ppm Count: 131 Average Difference: -0.075 +/- 0.879 ppm DATA CS_STAT_INFO CB RMS: 1.205 ppm Count: 124 Average Difference: -0.292 +/- 1.174 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 125 Average Difference: -0.028 +/- 0.428 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.487 4.487 4.408 0.079 RESID 150 (P): C 177.579 177.579 177.154 0.425 RESID 150 (P): CA 63.584 63.584 63.427 0.157 RESID 150 (P): CB 32.169 32.169 32.319 -0.150 RESID 151 (G): N 111.196 111.196 107.521 3.675 RESID 151 (G): C 174.909 174.909 174.767 0.142 RESID 151 (G): CA 45.352 45.352 44.806 0.546 RESID 151 (G): H 8.773 8.773 8.016 0.757 RESID 152 (S): N 115.921 115.921 114.233 1.688 RESID 152 (S): HA 4.517 4.517 4.501 0.016 RESID 152 (S): C 174.334 174.334 173.751 0.583 RESID 152 (S): CA 58.311 58.311 58.352 -0.041 RESID 152 (S): CB 64.010 64.010 65.127 -1.117 RESID 152 (S): H 8.244 8.244 8.315 -0.071 RESID 153 (E): N 122.697 122.697 121.940 0.757 RESID 153 (E): HA 4.322 4.322 4.304 0.018 RESID 153 (E): C 176.551 176.551 175.198 1.353 RESID 153 (E): CA 57.108 57.108 56.761 0.347 RESID 153 (E): CB 29.866 29.866 29.437 0.429 RESID 153 (E): H 8.722 8.722 8.192 0.530 RESID 154 (D): N 120.310 120.310 118.995 1.315 RESID 154 (D): HA 4.592 4.592 4.557 0.035 RESID 154 (D): C 176.081 176.081 175.553 0.528 RESID 154 (D): CA 54.642 54.642 53.731 0.911 RESID 154 (D): CB 41.253 41.253 41.151 0.102 RESID 154 (D): H 8.261 8.261 8.222 0.039 RESID 155 (D): N 120.450 120.450 119.095 1.355 RESID 155 (D): HA 4.593 4.593 4.461 0.132 RESID 155 (D): C 176.088 176.088 175.293 0.795 RESID 155 (D): CA 54.520 54.520 55.357 -0.837 RESID 155 (D): CB 41.095 41.095 40.262 0.833 RESID 155 (D): H 8.160 8.160 8.180 -0.020 RESID 156 (D): N 120.662 120.662 120.466 0.196 RESID 156 (D): HA 4.596 4.596 4.573 0.023 RESID 156 (D): C 176.305 176.305 176.186 0.119 RESID 156 (D): CA 54.566 54.566 54.917 -0.351 RESID 156 (D): CB 41.200 41.200 41.769 -0.569 RESID 156 (D): H 8.282 8.282 8.549 -0.267 RESID 157 (I): N 120.543 120.543 123.125 -2.582 RESID 157 (I): HA 4.097 4.097 4.283 -0.186 RESID 157 (I): C 175.969 175.969 174.857 1.112 RESID 157 (I): CA 61.583 61.583 60.661 0.922 RESID 157 (I): CB 39.023 39.023 38.643 0.380 RESID 157 (I): H 7.922 7.922 7.849 0.073 RESID 158 (D): N 123.990 123.990 127.516 -3.526 RESID 158 (D): HA 4.595 4.595 4.667 -0.072 RESID 158 (D): C 176.416 176.416 176.474 -0.058 RESID 158 (D): CA 54.353 54.353 54.389 -0.036 RESID 158 (D): CB 41.060 41.060 41.779 -0.719 RESID 158 (D): H 8.370 8.370 8.548 -0.178 RESID 159 (L): N 123.071 123.071 124.824 -1.753 RESID 159 (L): HA 4.192 4.192 4.322 -0.130 RESID 159 (L): C 177.491 177.491 176.625 0.866 RESID 159 (L): CA 55.597 55.597 54.559 1.038 RESID 159 (L): CB 41.930 41.930 42.230 -0.300 RESID 159 (L): H 8.100 8.100 8.359 -0.259 RESID 160 (F): N 119.602 119.602 118.525 1.077 RESID 160 (F): HA 4.624 4.624 4.733 -0.109 RESID 160 (F): C 176.573 176.573 176.744 -0.171 RESID 160 (F): CA 58.000 58.000 57.029 0.971 RESID 160 (F): CB 39.456 39.456 37.727 1.729 RESID 160 (F): H 8.203 8.203 8.135 0.068 RESID 161 (G): N 110.253 110.253 109.520 0.733 RESID 161 (G): C 174.200 174.200 175.563 -1.363 RESID 161 (G): CA 45.527 45.527 46.771 -1.244 RESID 161 (G): H 8.252 8.252 8.624 -0.372 RESID 162 (S): N 115.670 115.670 115.129 0.541 RESID 162 (S): HA 4.517 4.517 4.686 -0.169 RESID 162 (S): C 174.334 174.334 173.837 0.497 RESID 162 (S): CA 58.337 58.337 58.215 0.122 RESID 162 (S): CB 64.000 64.000 62.883 1.117 RESID 162 (S): H 8.264 8.264 8.142 0.122 RESID 163 (D): N 122.200 122.200 121.635 0.565 RESID 163 (D): HA 4.647 4.647 4.752 -0.105 RESID 163 (D): C 176.013 176.013 175.406 0.607 RESID 163 (D): CA 54.519 54.519 55.039 -0.520 RESID 163 (D): CB 41.059 41.059 43.034 -1.975 RESID 163 (D): H 8.506 8.506 7.854 0.652 RESID 164 (N): N 118.818 118.818 120.545 -1.727 RESID 164 (N): HA 4.716 4.716 4.873 -0.157 RESID 164 (N): C 175.342 175.342 173.539 1.803 RESID 164 (N): CA 53.462 53.462 52.661 0.801 RESID 164 (N): CB 39.187 39.187 38.622 0.565 RESID 164 (N): H 8.341 8.341 8.361 -0.020 RESID 165 (E): N 121.575 121.575 123.512 -1.937 RESID 165 (E): HA 4.270 4.270 4.451 -0.181 RESID 165 (E): C 176.842 176.842 176.498 0.344 RESID 165 (E): CA 57.136 57.136 56.024 1.112 RESID 165 (E): CB 30.211 30.211 30.338 -0.127 RESID 165 (E): H 8.458 8.458 8.328 0.130 RESID 166 (E): N 121.335 121.335 125.637 -4.302 RESID 166 (E): HA 4.256 4.256 4.550 -0.294 RESID 166 (E): C 176.842 176.842 175.846 0.996 RESID 166 (E): CA 57.100 57.100 55.621 1.479 RESID 166 (E): CB 30.236 30.236 28.510 1.726 RESID 166 (E): H 8.410 8.410 8.906 -0.496 RESID 167 (E): N 122.117 122.117 124.720 -2.603 RESID 167 (E): HA 4.227 4.227 4.422 -0.195 RESID 167 (E): C 176.573 176.573 175.540 1.033 RESID 167 (E): CA 57.020 57.020 55.623 1.397 RESID 167 (E): CB 30.528 30.528 29.398 1.130 RESID 167 (E): H 8.354 8.354 8.100 0.254 RESID 168 (D): N 122.036 122.036 126.246 -4.210 RESID 168 (D): HA 4.628 4.628 4.726 -0.098 RESID 168 (D): C 176.800 176.800 176.319 0.481 RESID 168 (D): CA 54.520 54.520 53.574 0.946 RESID 168 (D): CB 41.418 41.418 41.019 0.399 RESID 168 (D): H 8.383 8.383 8.106 0.277 RESID 169 (K): N 123.209 123.209 125.555 -2.346 RESID 169 (K): HA 4.146 4.146 4.078 0.068 RESID 169 (K): C 178.320 178.320 178.008 0.312 RESID 169 (K): CA 58.378 58.378 58.823 -0.445 RESID 169 (K): CB 32.556 32.556 33.043 -0.487 RESID 169 (K): H 8.409 8.409 7.908 0.501 RESID 170 (E): N 120.540 120.540 119.255 1.285 RESID 170 (E): HA 4.152 4.152 4.059 0.093 RESID 170 (E): C 178.163 178.163 178.576 -0.413 RESID 170 (E): CA 58.318 58.318 59.343 -1.025 RESID 170 (E): CB 29.525 29.525 29.238 0.287 RESID 170 (E): H 8.351 8.351 8.791 -0.440 RESID 171 (A): N 123.622 123.622 122.119 1.503 RESID 171 (A): HA 4.165 4.165 4.134 0.031 RESID 171 (A): C 180.021 180.021 179.435 0.586 RESID 171 (A): CA 54.356 54.356 54.831 -0.476 RESID 171 (A): CB 18.497 18.497 17.987 0.510 RESID 171 (A): H 8.124 8.124 8.340 -0.216 RESID 172 (A): N 121.918 121.918 120.840 1.078 RESID 172 (A): HA 4.105 4.105 3.954 0.151 RESID 172 (A): C 179.820 179.820 180.015 -0.195 RESID 172 (A): CA 54.824 54.824 54.951 -0.127 RESID 172 (A): CB 18.568 18.568 18.205 0.363 RESID 172 (A): H 8.252 8.252 8.069 0.183 RESID 173 (Q): N 118.383 118.383 118.607 -0.224 RESID 173 (Q): HA 4.152 4.152 3.994 0.158 RESID 173 (Q): C 178.230 178.230 178.710 -0.480 RESID 173 (Q): CA 58.251 58.251 58.999 -0.749 RESID 173 (Q): CB 28.396 28.396 28.705 -0.309 RESID 173 (Q): H 8.105 8.105 7.842 0.263 RESID 174 (L): N 121.050 121.050 120.289 0.761 RESID 174 (L): HA 4.204 4.204 3.935 0.269 RESID 174 (L): C 179.014 179.014 179.116 -0.102 RESID 174 (L): CA 57.313 57.313 57.960 -0.647 RESID 174 (L): CB 41.732 41.732 41.302 0.430 RESID 174 (L): H 7.919 7.919 8.230 -0.311 RESID 175 (R): N 120.404 120.404 118.667 1.737 RESID 175 (R): HA 4.051 4.051 4.012 0.039 RESID 175 (R): C 178.163 178.163 178.780 -0.617 RESID 175 (R): CA 59.182 59.182 58.671 0.511 RESID 175 (R): CB 30.196 30.196 29.116 1.080 RESID 175 (R): H 8.017 8.017 8.400 -0.383 RESID 176 (E): N 119.151 119.151 119.449 -0.298 RESID 176 (E): HA 4.065 4.065 4.109 -0.044 RESID 176 (E): C 178.828 178.828 178.968 -0.140 RESID 176 (E): CA 58.803 58.803 59.351 -0.548 RESID 176 (E): CB 29.940 29.940 29.489 0.451 RESID 176 (E): H 8.144 8.144 7.942 0.202 RESID 177 (E): N 120.445 120.445 120.212 0.233 RESID 177 (E): HA 4.139 4.139 4.042 0.097 RESID 177 (E): C 178.566 178.566 179.232 -0.666 RESID 177 (E): CA 58.903 58.903 59.223 -0.320 RESID 177 (E): CB 29.559 29.559 29.410 0.149 RESID 177 (E): H 8.156 8.156 8.301 -0.145 RESID 178 (R): N 120.130 120.130 119.152 0.978 RESID 178 (R): HA 4.126 4.126 4.222 -0.096 RESID 178 (R): C 178.656 178.656 179.029 -0.373 RESID 178 (R): CA 58.903 58.903 57.994 0.909 RESID 178 (R): CB 29.559 29.559 29.835 -0.276 RESID 178 (R): H 8.158 8.158 8.213 -0.055 RESID 179 (L): N 120.150 120.150 119.704 0.446 RESID 179 (L): HA 4.193 4.193 4.082 0.111 RESID 179 (L): C 179.350 179.350 179.307 0.043 RESID 179 (L): CA 57.361 57.361 58.053 -0.692 RESID 179 (L): CB 41.831 41.831 41.221 0.610 RESID 179 (L): H 8.077 8.077 8.328 -0.251 RESID 180 (R): N 120.794 120.794 118.847 1.947 RESID 180 (R): HA 4.164 4.164 3.992 0.172 RESID 180 (R): C 178.202 178.202 178.965 -0.763 RESID 180 (R): CA 58.243 58.243 59.600 -1.357 RESID 180 (R): CB 30.176 30.176 29.919 0.257 RESID 180 (R): H 8.013 8.013 7.559 0.454 RESID 181 (Q): N 119.140 119.140 119.121 0.019 RESID 181 (Q): HA 4.149 4.149 3.964 0.185 RESID 181 (Q): C 177.603 177.603 178.680 -1.077 RESID 181 (Q): CA 57.776 57.776 58.968 -1.192 RESID 181 (Q): CB 29.926 29.926 28.679 1.247 RESID 181 (Q): H 8.143 8.143 8.096 0.047 RESID 182 (Y): N 120.122 120.122 119.280 0.842 RESID 182 (Y): HA 4.432 4.432 4.158 0.274 RESID 182 (Y): C 176.839 176.839 177.972 -1.133 RESID 182 (Y): CA 59.567 59.567 61.363 -1.796 RESID 182 (Y): CB 38.411 38.411 37.772 0.639 RESID 182 (Y): H 8.099 8.099 8.762 -0.663 RESID 183 (A): N 123.102 123.102 120.716 2.386 RESID 183 (A): HA 4.145 4.145 4.100 0.045 RESID 183 (A): C 179.059 179.059 179.128 -0.069 RESID 183 (A): CA 53.922 53.922 55.115 -1.193 RESID 183 (A): CB 18.804 18.804 18.177 0.627 RESID 183 (A): H 8.037 8.037 7.755 0.282 RESID 184 (E): N 119.151 119.151 118.000 1.151 RESID 184 (E): HA 4.136 4.136 4.323 -0.187 RESID 184 (E): C 177.626 177.626 178.536 -0.910 RESID 184 (E): CA 57.818 57.818 58.423 -0.605 RESID 184 (E): CB 30.045 30.045 29.851 0.194 RESID 184 (E): H 8.142 8.142 7.538 0.604 RESID 185 (K): N 120.890 120.890 117.015 3.875 RESID 185 (K): HA 4.171 4.171 4.124 0.047 RESID 185 (K): C 177.470 177.470 178.715 -1.245 RESID 185 (K): CA 58.602 58.602 57.392 1.210 RESID 185 (K): CB 32.826 32.826 32.387 0.439 RESID 185 (K): H 8.017 8.017 8.285 -0.268 RESID 186 (K): N 120.890 120.890 117.530 3.360 RESID 186 (K): HA 4.191 4.191 4.235 -0.044 RESID 186 (K): C 176.653 176.653 176.391 0.262 RESID 186 (K): CA 57.625 57.625 57.096 0.529 RESID 186 (K): CB 32.767 32.767 32.940 -0.173 RESID 186 (K): H 8.018 8.018 7.862 0.156 RESID 187 (A): N 123.740 123.740 122.276 1.464 RESID 187 (A): HA 4.257 4.257 4.335 -0.078 RESID 187 (A): C 177.670 177.670 177.536 0.134 RESID 187 (A): CA 52.582 52.582 52.184 0.397 RESID 187 (A): CB 19.211 19.211 19.377 -0.166 RESID 187 (A): H 7.979 7.979 7.610 0.369 RESID 188 (K): N 120.535 120.535 124.026 -3.491 RESID 188 (K): HA 4.283 4.283 4.276 0.007 RESID 188 (K): C 176.390 176.390 176.084 0.306 RESID 188 (K): CA 56.275 56.275 56.187 0.088 RESID 188 (K): CB 33.110 33.110 31.033 2.077 RESID 188 (K): H 8.086 8.086 8.600 -0.514 RESID 189 (K): N 124.424 124.424 124.911 -0.487 RESID 189 (K): HA 4.582 4.582 4.577 0.005 RESID 189 (K): C 174.468 174.468 174.580 -0.112 RESID 189 (K): CA 54.310 54.310 53.529 0.781 RESID 189 (K): CB 32.637 32.637 33.298 -0.661 RESID 189 (K): H 8.273 8.273 7.840 0.433 RESID 190 (P): HA 4.391 4.391 4.381 0.010 RESID 190 (P): C 176.462 176.462 175.809 0.653 RESID 190 (P): CA 63.020 63.020 62.839 0.181 RESID 190 (P): CB 32.070 32.070 32.257 -0.187 RESID 191 (A): N 124.610 124.610 127.784 -3.174 RESID 191 (A): HA 4.287 4.287 4.518 -0.231 RESID 191 (A): C 177.538 177.538 177.180 0.358 RESID 191 (A): CA 52.358 52.358 51.554 0.804 RESID 191 (A): CB 19.169 19.169 19.277 -0.108 RESID 191 (A): H 8.379 8.379 8.342 0.037 RESID 192 (L): N 122.190 122.190 127.872 -5.682 RESID 192 (L): HA 4.370 4.370 4.332 0.038 RESID 192 (L): C 176.946 176.946 175.793 1.153 RESID 192 (L): CA 54.925 54.925 54.428 0.497 RESID 192 (L): CB 42.356 42.356 41.011 1.345 RESID 192 (L): H 8.213 8.213 8.690 -0.477 RESID 193 (V): N 122.217 122.217 120.075 2.142 RESID 193 (V): HA 4.118 4.118 3.868 0.250 RESID 193 (V): C 175.141 175.141 175.648 -0.507 RESID 193 (V): CA 61.616 61.616 63.353 -1.737 RESID 193 (V): CB 33.329 33.329 31.444 1.885 RESID 193 (V): H 8.098 8.098 7.718 0.380 RESID 194 (A): N 129.928 129.928 129.986 -0.058 RESID 194 (A): HA 4.387 4.387 4.518 -0.131 RESID 194 (A): C 177.149 177.149 176.148 1.001 RESID 194 (A): CA 52.611 52.611 51.989 0.622 RESID 194 (A): CB 19.156 19.156 20.261 -1.105 RESID 194 (A): H 8.462 8.462 9.112 -0.650 RESID 195 (K): N 123.735 123.735 121.620 2.115 RESID 195 (K): HA 5.477 5.477 5.218 0.259 RESID 195 (K): C 176.417 176.417 175.442 0.975 RESID 195 (K): CA 55.436 55.436 55.293 0.143 RESID 195 (K): CB 37.688 37.688 37.062 0.625 RESID 195 (K): H 8.657 8.657 8.445 0.212 RESID 196 (S): N 115.838 115.838 117.656 -1.818 RESID 196 (S): HA 5.108 5.108 4.692 0.416 RESID 196 (S): C 171.888 171.888 172.411 -0.523 RESID 196 (S): CA 58.247 58.247 57.911 0.336 RESID 196 (S): CB 65.725 65.725 66.225 -0.501 RESID 196 (S): H 8.857 8.857 9.206 -0.349 RESID 197 (S): N 118.057 118.057 120.712 -2.655 RESID 197 (S): HA 5.223 5.223 5.269 -0.046 RESID 197 (S): C 174.114 174.114 172.633 1.481 RESID 197 (S): CA 55.994 55.994 56.608 -0.614 RESID 197 (S): CB 64.110 64.110 63.853 0.257 RESID 197 (S): H 9.135 9.135 8.830 0.305 RESID 198 (I): N 127.665 127.665 127.512 0.153 RESID 198 (I): HA 4.741 4.741 4.533 0.208 RESID 198 (I): C 173.818 173.818 175.020 -1.202 RESID 198 (I): CA 60.480 60.480 59.856 0.624 RESID 198 (I): CB 40.878 40.878 39.898 0.980 RESID 198 (I): H 9.031 9.031 9.133 -0.102 RESID 199 (L): N 128.945 128.945 128.522 0.423 RESID 199 (L): HA 5.026 5.026 5.031 -0.005 RESID 199 (L): C 175.234 175.234 175.638 -0.404 RESID 199 (L): CA 53.514 53.514 54.156 -0.642 RESID 199 (L): CB 45.520 45.520 42.606 2.914 RESID 199 (L): H 8.752 8.752 9.040 -0.288 RESID 200 (L): N 127.146 127.146 125.806 1.340 RESID 200 (L): HA 5.038 5.038 5.129 -0.091 RESID 200 (L): C 174.581 174.581 175.421 -0.840 RESID 200 (L): CA 54.232 54.232 53.556 0.676 RESID 200 (L): CB 44.702 44.702 44.849 -0.147 RESID 200 (L): H 9.350 9.350 9.022 0.328 RESID 201 (D): N 121.528 121.528 121.739 -0.211 RESID 201 (D): HA 5.514 5.514 5.171 0.343 RESID 201 (D): C 175.779 175.779 175.909 -0.130 RESID 201 (D): CA 52.503 52.503 52.684 -0.181 RESID 201 (D): CB 43.726 43.726 41.929 1.797 RESID 201 (D): H 8.972 8.972 9.154 -0.182 RESID 202 (V): N 125.557 125.557 124.298 1.259 RESID 202 (V): HA 4.536 4.536 4.228 0.308 RESID 202 (V): C 174.736 174.736 174.955 -0.219 RESID 202 (V): CA 61.286 61.286 62.139 -0.853 RESID 202 (V): CB 32.529 32.529 32.528 0.001 RESID 202 (V): H 9.815 9.815 9.111 0.704 RESID 203 (K): N 128.321 128.321 128.888 -0.567 RESID 203 (K): HA 4.818 4.818 4.855 -0.037 RESID 203 (K): C 174.191 174.191 174.166 0.025 RESID 203 (K): CA 53.757 53.757 52.466 1.291 RESID 203 (K): CB 32.670 32.670 35.292 -2.622 RESID 203 (K): H 8.752 8.752 8.205 0.547 RESID 204 (P): HA 5.454 5.454 4.841 0.613 RESID 204 (P): C 176.677 176.677 176.337 0.340 RESID 204 (P): CA 61.390 61.390 62.539 -1.149 RESID 204 (P): CB 33.920 33.920 32.697 1.223 RESID 205 (W): N 117.327 117.327 121.266 -3.939 RESID 205 (W): HA 4.269 4.269 4.423 -0.154 RESID 205 (W): C 176.697 176.697 176.735 -0.038 RESID 205 (W): CA 60.695 60.695 59.811 0.884 RESID 205 (W): CB 30.586 30.586 30.065 0.521 RESID 205 (W): H 6.870 6.870 8.276 -1.406 RESID 206 (D): N 113.231 113.231 115.282 -2.051 RESID 206 (D): HA 4.605 4.605 4.874 -0.269 RESID 206 (D): C 175.608 175.608 175.741 -0.133 RESID 206 (D): CA 54.141 54.141 52.934 1.207 RESID 206 (D): CB 41.312 41.312 42.895 -1.583 RESID 206 (D): H 8.165 8.165 7.791 0.374 RESID 207 (D): N 115.430 115.430 119.657 -4.227 RESID 207 (D): HA 4.351 4.351 4.487 -0.136 RESID 207 (D): C 176.230 176.230 176.860 -0.630 RESID 207 (D): CA 55.425 55.425 55.965 -0.540 RESID 207 (D): CB 40.016 40.016 40.632 -0.616 RESID 207 (D): H 8.868 8.868 8.774 0.094 RESID 208 (E): N 120.067 120.067 118.486 1.581 RESID 208 (E): HA 4.442 4.442 4.248 0.194 RESID 208 (E): C 177.522 177.522 176.758 0.764 RESID 208 (E): CA 55.984 55.984 57.798 -1.814 RESID 208 (E): CB 30.494 30.494 30.127 0.367 RESID 208 (E): H 8.776 8.776 8.188 0.588 RESID 209 (T): N 120.588 120.588 117.619 2.969 RESID 209 (T): HA 4.169 4.169 4.292 -0.123 RESID 209 (T): C 174.207 174.207 173.833 0.374 RESID 209 (T): CA 64.722 64.722 63.822 0.900 RESID 209 (T): CB 70.012 70.012 69.319 0.693 RESID 209 (T): H 7.725 7.725 7.514 0.211 RESID 210 (D): N 127.978 127.978 127.284 0.694 RESID 210 (D): HA 4.579 4.579 4.589 -0.010 RESID 210 (D): C 176.339 176.339 177.203 -0.864 RESID 210 (D): CA 54.042 54.042 54.277 -0.235 RESID 210 (D): CB 40.894 40.894 41.937 -1.043 RESID 210 (D): H 9.262 9.262 8.602 0.660 RESID 211 (M): N 125.896 125.896 125.464 0.432 RESID 211 (M): HA 4.590 4.590 4.032 0.558 RESID 211 (M): C 180.433 180.433 177.521 2.912 RESID 211 (M): CA 55.460 55.460 59.395 -3.935 RESID 211 (M): CB 29.162 29.162 32.453 -3.291 RESID 211 (M): H 8.858 8.858 8.733 0.125 RESID 212 (A): N 126.374 126.374 120.799 5.575 RESID 212 (A): HA 4.276 4.276 4.116 0.160 RESID 212 (A): C 181.102 181.102 179.239 1.863 RESID 212 (A): CA 55.227 55.227 54.959 0.268 RESID 212 (A): CB 17.521 17.521 17.864 -0.344 RESID 212 (A): H 8.366 8.366 8.312 0.054 RESID 213 (Q): N 121.014 121.014 118.282 2.732 RESID 213 (Q): HA 3.923 3.923 4.033 -0.110 RESID 213 (Q): C 178.114 178.114 178.102 0.012 RESID 213 (Q): CA 58.183 58.183 58.254 -0.071 RESID 213 (Q): CB 28.279 28.279 27.938 0.341 RESID 213 (Q): H 7.855 7.855 8.401 -0.546 RESID 214 (L): N 121.166 121.166 122.221 -1.055 RESID 214 (L): HA 3.345 3.345 4.047 -0.702 RESID 214 (L): C 178.005 178.005 179.084 -1.079 RESID 214 (L): CA 60.252 60.252 58.087 2.165 RESID 214 (L): CB 42.517 42.517 41.389 1.128 RESID 214 (L): H 8.192 8.192 7.554 0.638 RESID 215 (E): N 118.687 118.687 119.945 -1.258 RESID 215 (E): HA 3.324 3.324 3.914 -0.590 RESID 215 (E): C 176.604 176.604 178.649 -2.045 RESID 215 (E): CA 60.127 60.127 59.530 0.597 RESID 215 (E): CB 28.297 28.297 29.679 -1.382 RESID 215 (E): H 7.902 7.902 7.724 0.178 RESID 216 (A): N 120.792 120.792 121.749 -0.957 RESID 216 (A): HA 3.821 3.821 3.927 -0.106 RESID 216 (A): C 181.102 181.102 179.637 1.465 RESID 216 (A): CA 54.941 54.941 55.056 -0.115 RESID 216 (A): CB 17.449 17.449 17.974 -0.525 RESID 216 (A): H 7.763 7.763 8.209 -0.446 RESID 217 (C): N 116.592 116.592 117.558 -0.966 RESID 217 (C): HA 3.433 3.433 3.783 -0.350 RESID 217 (C): C 177.522 177.522 177.095 0.427 RESID 217 (C): CA 63.830 63.830 62.615 1.215 RESID 217 (C): CB 24.440 24.440 26.139 -1.699 RESID 217 (C): H 8.002 8.002 7.668 0.334 RESID 218 (V): N 121.495 121.495 120.602 0.893 RESID 218 (V): HA 3.171 3.171 3.924 -0.753 RESID 218 (V): C 175.732 175.732 178.101 -2.369 RESID 218 (V): CA 67.517 67.517 66.489 1.028 RESID 218 (V): CB 31.103 31.103 31.220 -0.117 RESID 218 (V): H 7.537 7.537 7.613 -0.076 RESID 219 (R): N 112.233 112.233 117.052 -4.819 RESID 219 (R): HA 2.754 2.754 3.788 -1.034 RESID 219 (R): C 176.308 176.308 176.755 -0.447 RESID 219 (R): CA 58.195 58.195 57.612 0.583 RESID 219 (R): CB 29.262 29.262 29.634 -0.372 RESID 219 (R): H 7.839 7.839 7.802 0.037 RESID 220 (S): N 114.342 114.342 113.050 1.292 RESID 220 (S): HA 4.347 4.347 4.499 -0.152 RESID 220 (S): C 174.752 174.752 174.356 0.396 RESID 220 (S): CA 59.704 59.704 58.954 0.750 RESID 220 (S): CB 63.381 63.381 63.961 -0.580 RESID 220 (S): H 7.469 7.469 7.718 -0.249 RESID 221 (I): N 125.718 125.718 124.132 1.586 RESID 221 (I): HA 4.038 4.038 4.102 -0.064 RESID 221 (I): C 175.405 175.405 175.302 0.103 RESID 221 (I): CA 63.541 63.541 62.292 1.249 RESID 221 (I): CB 38.013 38.013 37.565 0.448 RESID 221 (I): H 7.755 7.755 7.439 0.316 RESID 222 (Q): N 130.962 130.962 129.047 1.915 RESID 222 (Q): HA 4.899 4.899 4.663 0.236 RESID 222 (Q): C 174.549 174.549 174.138 0.411 RESID 222 (Q): CA 54.505 54.505 54.855 -0.350 RESID 222 (Q): CB 30.211 30.211 29.057 1.154 RESID 222 (Q): H 8.553 8.553 8.618 -0.065 RESID 223 (L): N 124.833 124.833 125.501 -0.668 RESID 223 (L): HA 4.599 4.599 4.635 -0.036 RESID 223 (L): C 175.919 175.919 175.711 0.208 RESID 223 (L): CA 53.188 53.188 54.010 -0.822 RESID 223 (L): CB 45.993 45.993 45.676 0.317 RESID 223 (L): H 8.275 8.275 8.104 0.171 RESID 224 (D): N 123.048 123.048 123.915 -0.867 RESID 224 (D): HA 4.354 4.354 4.500 -0.146 RESID 224 (D): C 176.433 176.433 176.924 -0.491 RESID 224 (D): CA 55.873 55.873 55.769 0.104 RESID 224 (D): CB 40.390 40.390 40.982 -0.592 RESID 224 (D): H 8.545 8.545 8.602 -0.057 RESID 225 (G): N 111.619 111.619 111.229 0.390 RESID 225 (G): C 172.261 172.261 173.311 -1.050 RESID 225 (G): CA 45.500 45.500 44.897 0.603 RESID 225 (G): H 8.494 8.494 8.754 -0.260 RESID 226 (L): N 121.051 121.051 122.175 -1.124 RESID 226 (L): HA 4.896 4.896 5.028 -0.132 RESID 226 (L): C 175.483 175.483 175.235 0.248 RESID 226 (L): CA 53.933 53.933 53.958 -0.025 RESID 226 (L): CB 45.396 45.396 41.697 3.699 RESID 226 (L): H 7.624 7.624 7.512 0.112 RESID 227 (V): N 127.451 127.451 126.287 1.164 RESID 227 (V): HA 4.372 4.372 4.148 0.224 RESID 227 (V): C 176.433 176.433 174.350 2.083 RESID 227 (V): CA 61.598 61.598 60.408 1.190 RESID 227 (V): CB 34.819 34.819 35.366 -0.547 RESID 227 (V): H 8.509 8.509 8.852 -0.343 RESID 228 (W): N 129.260 129.260 124.929 4.331 RESID 228 (W): HA 4.707 4.707 5.218 -0.511 RESID 228 (W): C 177.117 177.117 176.383 0.734 RESID 228 (W): CA 58.314 58.314 56.680 1.634 RESID 228 (W): CB 31.472 31.472 31.217 0.255 RESID 228 (W): H 8.964 8.964 8.594 0.370 RESID 229 (G): N 114.266 114.266 110.536 3.730 RESID 229 (G): C 173.195 173.195 173.132 0.063 RESID 229 (G): CA 43.825 43.825 44.557 -0.732 RESID 229 (G): H 9.276 9.276 8.818 0.458 RESID 230 (A): N 126.413 126.413 122.465 3.948 RESID 230 (A): HA 4.461 4.461 4.698 -0.237 RESID 230 (A): C 176.697 176.697 176.214 0.483 RESID 230 (A): CA 52.641 52.641 51.457 1.184 RESID 230 (A): CB 20.193 20.193 20.638 -0.445 RESID 230 (A): H 8.529 8.529 8.232 0.297 RESID 231 (S): N 112.657 112.657 115.455 -2.798 RESID 231 (S): HA 5.635 5.635 5.716 -0.081 RESID 231 (S): C 173.615 173.615 173.662 -0.047 RESID 231 (S): CA 56.365 56.365 56.949 -0.584 RESID 231 (S): CB 67.268 67.268 66.193 1.075 RESID 231 (S): H 8.749 8.749 8.421 0.328 RESID 232 (K): N 117.242 117.242 122.081 -4.839 RESID 232 (K): HA 4.560 4.560 4.752 -0.192 RESID 232 (K): C 173.989 173.989 174.305 -0.316 RESID 232 (K): CA 55.400 55.400 55.124 0.276 RESID 232 (K): CB 36.194 36.194 35.612 0.582 RESID 232 (K): H 8.878 8.878 8.983 -0.105 RESID 233 (L): N 121.600 121.600 120.094 1.506 RESID 233 (L): HA 5.335 5.335 5.550 -0.215 RESID 233 (L): C 177.491 177.491 175.847 1.644 RESID 233 (L): CA 53.444 53.444 53.322 0.122 RESID 233 (L): CB 42.834 42.834 43.305 -0.471 RESID 233 (L): H 8.563 8.563 8.620 -0.057 RESID 234 (V): N 124.838 124.838 124.560 0.278 RESID 234 (V): HA 4.645 4.645 4.555 0.090 RESID 234 (V): C 173.901 173.901 174.169 -0.268 RESID 234 (V): CA 59.264 59.264 58.984 0.280 RESID 234 (V): CB 35.101 35.101 33.700 1.401 RESID 234 (V): H 8.943 8.943 9.125 -0.182 RESID 235 (P): HA 4.643 4.643 4.438 0.205 RESID 235 (P): C 177.132 177.132 176.647 0.485 RESID 235 (P): CA 63.699 63.699 63.627 0.072 RESID 235 (P): CB 32.533 32.533 31.707 0.826 RESID 236 (V): N 118.154 118.154 121.453 -3.299 RESID 236 (V): HA 4.445 4.445 4.483 -0.038 RESID 236 (V): C 175.577 175.577 176.145 -0.568 RESID 236 (V): CA 61.591 61.591 61.815 -0.223 RESID 236 (V): CB 32.572 32.572 32.590 -0.018 RESID 236 (V): H 8.542 8.542 8.557 -0.015 RESID 237 (G): N 110.140 110.140 108.094 2.046 RESID 237 (G): C 174.020 174.020 173.213 0.807 RESID 237 (G): CA 45.031 45.031 44.881 0.150 RESID 237 (G): H 7.768 7.768 7.680 0.088 RESID 238 (Y): HA 4.225 4.225 4.401 -0.176 RESID 238 (Y): C 176.091 176.091 177.176 -1.085 RESID 238 (Y): CA 59.020 59.020 60.263 -1.243 RESID 238 (Y): CB 35.844 35.844 38.724 -2.881 RESID 239 (G): N 107.953 107.953 105.394 2.559 RESID 239 (G): C 173.911 173.911 174.506 -0.595 RESID 239 (G): CA 45.713 45.713 44.442 1.271 RESID 239 (G): H 8.384 8.384 8.370 0.014 RESID 240 (I): N 120.226 120.226 122.697 -2.471 RESID 240 (I): HA 4.164 4.164 4.160 0.004 RESID 240 (I): C 175.701 175.701 175.098 0.603 RESID 240 (I): CA 60.632 60.632 60.563 0.069 RESID 240 (I): CB 38.904 38.904 37.468 1.436 RESID 240 (I): H 7.760 7.760 8.155 -0.395 RESID 241 (R): N 126.823 126.823 126.484 0.339 RESID 241 (R): HA 5.014 5.014 4.990 0.024 RESID 241 (R): C 174.300 174.300 175.352 -1.052 RESID 241 (R): CA 54.670 54.670 54.498 0.172 RESID 241 (R): CB 32.922 32.922 34.291 -1.369 RESID 241 (R): H 8.808 8.808 8.444 0.364 RESID 242 (K): N 115.451 115.451 120.492 -5.041 RESID 242 (K): HA 4.826 4.826 4.816 0.010 RESID 242 (K): C 174.347 174.347 174.790 -0.443 RESID 242 (K): CA 53.377 53.377 54.880 -1.503 RESID 242 (K): CB 34.960 34.960 35.509 -0.549 RESID 242 (K): H 8.706 8.706 8.990 -0.284 RESID 243 (L): N 122.960 122.960 125.879 -2.919 RESID 243 (L): HA 4.739 4.739 5.051 -0.312 RESID 243 (L): C 174.347 174.347 174.931 -0.584 RESID 243 (L): CA 54.009 54.009 53.220 0.789 RESID 243 (L): CB 44.167 44.167 43.211 0.956 RESID 243 (L): H 8.622 8.622 8.994 -0.372 RESID 244 (Q): N 129.598 129.598 128.329 1.269 RESID 244 (Q): HA 5.954 5.954 5.122 0.832 RESID 244 (Q): C 174.985 174.985 174.247 0.738 RESID 244 (Q): CA 54.799 54.799 54.694 0.105 RESID 244 (Q): CB 32.411 32.411 30.890 1.521 RESID 244 (Q): H 9.210 9.210 9.175 0.035 RESID 245 (I): N 125.882 125.882 127.519 -1.637 RESID 245 (I): HA 5.099 5.099 4.814 0.285 RESID 245 (I): C 171.419 171.419 173.237 -1.818 RESID 245 (I): CA 59.125 59.125 58.788 0.337 RESID 245 (I): CB 42.751 42.751 42.161 0.590 RESID 245 (I): H 9.487 9.487 9.271 0.216 RESID 246 (Q): N 128.336 128.336 129.200 -0.864 RESID 246 (Q): HA 5.480 5.480 5.109 0.371 RESID 246 (Q): C 175.561 175.561 175.086 0.475 RESID 246 (Q): CA 54.438 54.438 54.535 -0.097 RESID 246 (Q): CB 31.554 31.554 31.117 0.437 RESID 246 (Q): H 8.379 8.379 8.884 -0.505 RESID 247 (C): N 116.801 116.801 124.300 -7.499 RESID 247 (C): HA 5.114 5.114 5.411 -0.297 RESID 247 (C): C 172.075 172.075 172.968 -0.893 RESID 247 (C): CA 56.345 56.345 55.355 0.990 RESID 247 (C): CB 32.050 32.050 30.383 1.667 RESID 247 (C): H 9.249 9.249 9.257 -0.008 RESID 248 (V): N 120.600 120.600 124.495 -3.895 RESID 248 (V): HA 5.026 5.026 5.059 -0.033 RESID 248 (V): C 176.256 176.256 175.057 1.199 RESID 248 (V): CA 61.248 61.248 60.640 0.608 RESID 248 (V): CB 34.444 34.444 33.532 0.912 RESID 248 (V): H 8.394 8.394 9.015 -0.621 RESID 249 (V): N 119.250 119.250 122.718 -3.468 RESID 249 (V): HA 5.631 5.631 4.993 0.638 RESID 249 (V): C 175.657 175.657 174.304 1.353 RESID 249 (V): CA 57.398 57.398 58.660 -1.262 RESID 249 (V): CB 35.514 35.514 34.526 0.988 RESID 249 (V): H 8.944 8.944 9.032 -0.088 RESID 250 (E): HA 4.708 4.708 4.626 0.082 RESID 250 (E): C 176.890 176.890 176.452 0.438 RESID 250 (E): CA 55.195 55.195 55.009 0.186 RESID 250 (E): CB 29.683 29.683 30.550 -0.867 RESID 251 (D): N 127.976 127.976 128.771 -0.795 RESID 251 (D): HA 4.309 4.309 4.462 -0.153 RESID 251 (D): C 176.900 176.900 176.769 0.131 RESID 251 (D): CA 57.111 57.111 57.094 0.017 RESID 251 (D): CB 40.816 40.816 40.738 0.078 RESID 251 (D): H 8.357 8.357 8.695 -0.338 RESID 252 (D): N 115.190 115.190 117.642 -2.452 RESID 252 (D): HA 4.405 4.405 4.553 -0.148 RESID 252 (D): C 176.293 176.293 176.283 0.010 RESID 252 (D): CA 55.525 55.525 55.847 -0.322 RESID 252 (D): CB 40.375 40.375 41.288 -0.913 RESID 252 (D): H 9.054 9.054 7.871 1.183 RESID 253 (K): N 117.202 117.202 117.565 -0.363 RESID 253 (K): HA 4.423 4.423 4.469 -0.046 RESID 253 (K): C 176.510 176.510 176.671 -0.161 RESID 253 (K): CA 58.155 58.155 57.008 1.147 RESID 253 (K): CB 36.643 36.643 35.855 0.788 RESID 253 (K): H 7.920 7.920 7.892 0.028 RESID 254 (V): N 119.558 119.558 119.239 0.319 RESID 254 (V): HA 4.205 4.205 4.221 -0.016 RESID 254 (V): C 173.398 173.398 174.885 -1.487 RESID 254 (V): CA 62.024 62.024 61.120 0.904 RESID 254 (V): CB 35.209 35.209 34.024 1.185 RESID 254 (V): H 7.850 7.850 8.318 -0.468 RESID 255 (G): N 111.966 111.966 111.889 0.077 RESID 255 (G): C 174.736 174.736 175.367 -0.631 RESID 255 (G): CA 43.332 43.332 43.571 -0.239 RESID 255 (G): H 7.421 7.421 8.347 -0.926 RESID 256 (T): N 111.192 111.192 112.460 -1.268 RESID 256 (T): HA 3.714 3.714 4.030 -0.316 RESID 256 (T): C 174.767 174.767 175.673 -0.906 RESID 256 (T): CA 65.953 65.953 64.903 1.050 RESID 256 (T): CB 67.216 67.216 68.679 -1.463 RESID 256 (T): H 8.683 8.683 8.527 0.156 RESID 257 (D): N 121.124 121.124 122.894 -1.770 RESID 257 (D): HA 4.351 4.351 4.348 0.003 RESID 257 (D): C 178.425 178.425 178.497 -0.072 RESID 257 (D): CA 57.268 57.268 57.975 -0.707 RESID 257 (D): CB 39.437 39.437 40.248 -0.811 RESID 257 (D): H 8.517 8.517 8.557 -0.040 RESID 258 (L): N 123.141 123.141 118.472 4.669 RESID 258 (L): HA 4.270 4.270 4.135 0.135 RESID 258 (L): C 178.425 178.425 178.826 -0.401 RESID 258 (L): CA 57.470 57.470 57.936 -0.466 RESID 258 (L): CB 41.854 41.854 40.893 0.961 RESID 258 (L): H 7.607 7.607 7.466 0.141 RESID 259 (L): N 117.391 117.391 117.579 -0.188 RESID 259 (L): HA 3.896 3.896 4.090 -0.194 RESID 259 (L): C 178.456 178.456 178.905 -0.449 RESID 259 (L): CA 58.170 58.170 57.984 0.186 RESID 259 (L): CB 42.297 42.297 40.931 1.367 RESID 259 (L): H 7.468 7.468 7.419 0.049 RESID 260 (E): N 116.897 116.897 120.115 -3.218 RESID 260 (E): HA 3.723 3.723 3.893 -0.170 RESID 260 (E): C 179.172 179.172 178.930 0.242 RESID 260 (E): CA 61.116 61.116 59.912 1.204 RESID 260 (E): CB 29.643 29.643 29.175 0.468 RESID 260 (E): H 8.263 8.263 8.757 -0.494 RESID 261 (E): N 120.890 120.890 120.206 0.684 RESID 261 (E): HA 3.897 3.897 4.029 -0.132 RESID 261 (E): C 178.773 178.773 179.575 -0.802 RESID 261 (E): CA 59.584 59.584 59.151 0.433 RESID 261 (E): CB 29.851 29.851 29.665 0.186 RESID 261 (E): H 8.040 8.040 7.735 0.305 RESID 262 (E): N 116.104 116.104 119.710 -3.606 RESID 262 (E): HA 4.046 4.046 3.777 0.269 RESID 262 (E): C 178.814 178.814 178.867 -0.053 RESID 262 (E): CA 58.733 58.733 58.899 -0.166 RESID 262 (E): CB 29.689 29.689 29.276 0.413 RESID 262 (E): H 8.415 8.415 8.016 0.399 RESID 263 (I): N 118.064 118.064 118.231 -0.167 RESID 263 (I): HA 4.014 4.014 3.872 0.142 RESID 263 (I): C 177.631 177.631 177.679 -0.048 RESID 263 (I): CA 65.569 65.569 64.723 0.846 RESID 263 (I): CB 39.009 39.009 37.758 1.251 RESID 263 (I): H 8.261 8.261 8.334 -0.073 RESID 264 (T): N 108.088 108.088 110.971 -2.883 RESID 264 (T): HA 3.740 3.740 4.161 -0.421 RESID 264 (T): C 176.044 176.044 175.664 0.380 RESID 264 (T): CA 65.209 65.209 65.016 0.192 RESID 264 (T): CB 69.049 69.049 68.847 0.202 RESID 264 (T): H 8.099 8.099 8.023 0.076 RESID 265 (K): N 119.548 119.548 122.105 -2.557 RESID 265 (K): HA 4.169 4.169 4.189 -0.020 RESID 265 (K): C 178.830 178.830 178.280 0.550 RESID 265 (K): CA 58.679 58.679 58.086 0.594 RESID 265 (K): CB 32.065 32.065 32.585 -0.520 RESID 265 (K): H 7.062 7.062 7.286 -0.224 RESID 266 (F): N 121.515 121.515 118.335 3.180 RESID 266 (F): HA 5.099 5.099 4.514 0.585 RESID 266 (F): C 177.631 177.631 177.585 0.046 RESID 266 (F): CA 57.655 57.655 57.630 0.025 RESID 266 (F): CB 35.356 35.356 37.362 -2.006 RESID 266 (F): H 7.418 7.418 7.672 -0.254 RESID 267 (E): N 122.420 122.420 120.419 2.001 RESID 267 (E): HA 4.509 4.509 4.254 0.255 RESID 267 (E): C 177.662 177.662 178.775 -1.113 RESID 267 (E): CA 58.743 58.743 59.036 -0.293 RESID 267 (E): CB 30.502 30.502 28.670 1.832 RESID 267 (E): H 8.042 8.042 8.018 0.024 RESID 268 (E): N 119.800 119.800 118.701 1.099 RESID 268 (E): HA 4.005 4.005 4.043 -0.038 RESID 268 (E): C 176.713 176.713 178.184 -1.471 RESID 268 (E): CA 58.770 58.770 58.887 -0.117 RESID 268 (E): CB 28.755 28.755 29.379 -0.624 RESID 268 (E): H 9.408 9.408 7.987 1.421 RESID 269 (H): N 113.028 113.028 114.702 -1.674 RESID 269 (H): HA 5.117 5.117 5.071 0.046 RESID 269 (H): C 173.958 173.958 174.244 -0.286 RESID 269 (H): CA 57.551 57.551 56.900 0.651 RESID 269 (H): CB 35.223 35.223 33.277 1.946 RESID 269 (H): H 7.479 7.479 8.214 -0.735 RESID 270 (V): N 116.766 116.766 120.668 -3.902 RESID 270 (V): HA 3.596 3.596 4.216 -0.620 RESID 270 (V): C 173.273 173.273 175.296 -2.023 RESID 270 (V): CA 62.967 62.967 62.268 0.699 RESID 270 (V): CB 33.871 33.871 32.703 1.168 RESID 270 (V): H 8.107 8.107 8.169 -0.062 RESID 271 (Q): N 126.360 126.360 129.302 -2.942 RESID 271 (Q): HA 2.784 2.784 2.246 0.538 RESID 271 (Q): C 175.779 175.779 175.210 0.569 RESID 271 (Q): CA 56.392 56.392 57.105 -0.713 RESID 271 (Q): CB 28.853 28.853 29.110 -0.258 RESID 271 (Q): H 8.516 8.516 8.838 -0.322 RESID 272 (S): N 109.030 109.030 109.526 -0.496 RESID 272 (S): HA 4.405 4.405 4.618 -0.213 RESID 272 (S): C 171.294 171.294 172.486 -1.192 RESID 272 (S): CA 57.837 57.837 57.030 0.807 RESID 272 (S): CB 65.344 65.344 66.278 -0.934 RESID 272 (S): H 7.348 7.348 7.416 -0.068 RESID 273 (V): N 119.322 119.322 123.137 -3.815 RESID 273 (V): HA 5.023 5.023 4.297 0.726 RESID 273 (V): C 172.977 172.977 175.102 -2.125 RESID 273 (V): CA 60.101 60.101 61.753 -1.652 RESID 273 (V): CB 35.269 35.269 32.706 2.562 RESID 273 (V): H 8.598 8.598 8.472 0.126 RESID 274 (D): N 124.380 124.380 128.697 -4.317 RESID 274 (D): HA 5.090 5.090 4.919 0.171 RESID 274 (D): C 174.814 174.814 174.965 -0.151 RESID 274 (D): CA 52.566 52.566 52.961 -0.395 RESID 274 (D): CB 45.145 45.145 44.428 0.717 RESID 274 (D): H 8.906 8.906 8.396 0.510 RESID 275 (I): N 122.948 122.948 122.905 0.043 RESID 275 (I): HA 4.218 4.218 4.172 0.046 RESID 275 (I): C 175.328 175.328 176.085 -0.757 RESID 275 (I): CA 60.650 60.650 59.743 0.907 RESID 275 (I): CB 36.145 36.145 35.913 0.232 RESID 275 (I): H 8.912 8.912 8.812 0.101 RESID 276 (A): N 133.690 133.690 131.541 2.149 RESID 276 (A): HA 4.323 4.323 4.301 0.022 RESID 276 (A): C 177.974 177.974 176.948 1.026 RESID 276 (A): CA 53.568 53.568 53.269 0.299 RESID 276 (A): CB 19.325 19.325 20.404 -1.079 RESID 276 (A): H 9.008 9.008 8.874 0.134 RESID 277 (A): N 118.383 118.383 116.935 1.448 RESID 277 (A): HA 4.505 4.505 4.525 -0.020 RESID 277 (A): C 174.892 174.892 174.219 0.673 RESID 277 (A): CA 52.726 52.726 51.846 0.880 RESID 277 (A): CB 21.783 21.783 20.878 0.905 RESID 277 (A): H 7.991 7.991 7.597 0.394 RESID 278 (F): N 122.104 122.104 121.901 0.203 RESID 278 (F): HA 5.132 5.132 5.005 0.127 RESID 278 (F): C 173.966 173.966 174.143 -0.177 RESID 278 (F): CA 57.350 57.350 57.058 0.292 RESID 278 (F): CB 41.331 41.331 41.907 -0.576 RESID 278 (F): H 8.426 8.426 8.598 -0.172 RESID 279 (N): N 123.277 123.277 126.840 -3.563 RESID 279 (N): HA 5.017 5.017 5.124 -0.107 RESID 279 (N): C 173.335 173.335 173.408 -0.073 RESID 279 (N): CA 52.589 52.589 52.573 0.016 RESID 279 (N): CB 42.676 42.676 42.003 0.673 RESID 279 (N): H 8.729 8.729 8.736 -0.007 RESID 280 (K): N 123.692 123.692 123.266 0.426 RESID 280 (K): HA 4.551 4.551 4.194 0.357 RESID 280 (K): C 176.417 176.417 175.582 0.835 RESID 280 (K): CA 56.797 56.797 56.380 0.417 RESID 280 (K): CB 32.487 32.487 33.009 -0.522 RESID 280 (K): H 8.636 8.636 8.464 0.172 N HA C CA CB H RESID 151 (G): 3.675 ----- 0.142 0.546 ----- 0.757 RESID 152 (S): 1.688 0.016 0.583 -0.041 -1.117 -0.071 RESID 153 (E): 0.757 0.018 1.353 0.347 0.429 0.530 RESID 154 (D): 1.315 0.035 0.528 0.911 0.102 0.039 RESID 155 (D): 1.355 0.132 0.795 -0.837 0.833 -0.020 RESID 156 (D): 0.196 0.023 0.119 -0.351 -0.569 -0.267 RESID 157 (I): -2.582 -0.186 1.112 0.922 0.380 0.073 RESID 158 (D): -3.526 -0.072 -0.058 -0.036 -0.719 -0.178 RESID 159 (L): -1.753 -0.130 0.866 1.038 -0.300 -0.259 RESID 160 (F): 1.077 -0.109 -0.171 0.971 1.729 0.068 RESID 161 (G): 0.733 ----- -1.363 -1.244 ----- -0.372 RESID 162 (S): 0.541 -0.169 0.497 0.122 1.117 0.122 RESID 163 (D): 0.565 -0.105 0.607 -0.520 -1.975 0.652 RESID 164 (N): -1.727 -0.157 1.803 0.801 0.565 -0.020 RESID 165 (E): -1.937 -0.181 0.344 1.112 -0.127 0.130 RESID 166 (E): -4.302 -0.294 0.996 1.479 1.726 -0.496 RESID 167 (E): -2.603 -0.195 1.033 1.397 1.130 0.254 RESID 168 (D): -4.210 -0.098 0.481 0.946 0.399 0.277 RESID 169 (K): -2.346 0.068 0.312 -0.445 -0.487 0.501 RESID 170 (E): 1.285 0.093 -0.413 -1.025 0.287 -0.440 RESID 171 (A): 1.503 0.031 0.586 -0.476 0.510 -0.216 RESID 172 (A): 1.078 0.151 -0.195 -0.127 0.363 0.183 RESID 173 (Q): -0.224 0.158 -0.480 -0.749 -0.309 0.263 RESID 174 (L): 0.761 0.269 -0.102 -0.647 0.430 -0.311 RESID 175 (R): 1.737 0.039 -0.617 0.511 1.080 -0.383 RESID 176 (E): -0.298 -0.044 -0.140 -0.548 0.451 0.202 RESID 177 (E): 0.233 0.097 -0.666 -0.320 0.149 -0.145 RESID 178 (R): 0.978 -0.096 -0.373 0.909 -0.276 -0.055 RESID 179 (L): 0.446 0.111 0.043 -0.692 0.610 -0.251 RESID 180 (R): 1.947 0.172 -0.763 -1.357 0.257 0.454 RESID 181 (Q): 0.019 0.185 -1.077 -1.192 1.247 0.047 RESID 182 (Y): 0.842 0.274 -1.133 -1.796 0.639 -0.663 RESID 183 (A): 2.386 0.045 -0.069 -1.193 0.627 0.282 RESID 184 (E): 1.151 -0.187 -0.910 -0.605 0.194 0.604 RESID 185 (K): 3.875 0.047 -1.245 1.210 0.439 -0.268 RESID 186 (K): 3.360 -0.044 0.262 0.529 -0.173 0.156 RESID 187 (A): 1.464 -0.078 0.134 0.397 -0.166 0.369 RESID 188 (K): -3.491 0.007 0.306 0.088 2.077 -0.514 RESID 189 (K): -0.487 0.005 -0.112 0.781 -0.661 0.433 RESID 190 (P): ----- 0.010 0.653 0.181 -0.187 ----- RESID 191 (A): -3.174 -0.231 0.358 0.804 -0.108 0.037 RESID 192 (L): -5.682 0.038 1.153 0.497 1.345 -0.477 RESID 193 (V): 2.142 0.250 -0.507 -1.737 1.885 0.380 RESID 194 (A): -0.058 -0.131 1.001 0.622 -1.105 -0.650 RESID 195 (K): 2.115 0.259 0.975 0.143 0.625 0.212 RESID 196 (S): -1.818 0.416 -0.523 0.336 -0.501 -0.349 RESID 197 (S): -2.655 -0.046 1.481 -0.614 0.257 0.305 RESID 198 (I): 0.153 0.208 -1.202 0.624 0.980 -0.102 RESID 199 (L): 0.423 -0.005 -0.404 -0.642 2.914 -0.288 RESID 200 (L): 1.340 -0.091 -0.840 0.676 -0.147 0.328 RESID 201 (D): -0.211 0.343 -0.130 -0.181 1.797 -0.182 RESID 202 (V): 1.259 0.308 -0.219 -0.853 0.001 0.704 RESID 203 (K): -0.567 -0.037 0.025 1.291 -2.622 0.547 RESID 204 (P): ----- 0.613 0.340 -1.149 1.223 ----- RESID 205 (W): -3.939 -0.154 -0.038 0.884 0.521 -1.406 RESID 206 (D): -2.051 -0.269 -0.133 1.207 -1.583 0.374 RESID 207 (D): -4.227 -0.136 -0.630 -0.540 -0.616 0.094 RESID 208 (E): 1.581 0.194 0.764 -1.814 0.367 0.588 RESID 209 (T): 2.969 -0.123 0.374 0.900 0.693 0.211 RESID 210 (D): 0.694 -0.010 -0.864 -0.235 -1.043 0.660 RESID 211 (M): 0.432 0.558 2.912 -3.935 -3.291 0.125 RESID 212 (A): 5.575 0.160 1.863 0.268 -0.344 0.054 RESID 213 (Q): 2.732 -0.110 0.012 -0.071 0.341 -0.546 RESID 214 (L): -1.055 -0.702 -1.079 2.165 1.128 0.638 RESID 215 (E): -1.258 -0.590 -2.045 0.597 -1.382 0.178 RESID 216 (A): -0.957 -0.106 1.465 -0.115 -0.525 -0.446 RESID 217 (C): -0.966 -0.350 0.427 1.215 -1.699 0.334 RESID 218 (V): 0.893 -0.753 -2.369 1.028 -0.117 -0.076 RESID 219 (R): -4.819 -1.034 -0.447 0.583 -0.372 0.037 RESID 220 (S): 1.292 -0.152 0.396 0.750 -0.580 -0.249 RESID 221 (I): 1.586 -0.064 0.103 1.249 0.448 0.316 RESID 222 (Q): 1.915 0.236 0.411 -0.350 1.154 -0.065 RESID 223 (L): -0.668 -0.036 0.208 -0.822 0.317 0.171 RESID 224 (D): -0.867 -0.146 -0.491 0.104 -0.592 -0.057 RESID 225 (G): 0.390 ----- -1.050 0.603 ----- -0.260 RESID 226 (L): -1.124 -0.132 0.248 -0.025 3.699 0.112 RESID 227 (V): 1.164 0.224 2.083 1.190 -0.547 -0.343 RESID 228 (W): 4.331 -0.511 0.734 1.634 0.255 0.370 RESID 229 (G): 3.730 ----- 0.063 -0.732 ----- 0.458 RESID 230 (A): 3.948 -0.237 0.483 1.184 -0.445 0.297 RESID 231 (S): -2.798 -0.081 -0.047 -0.584 1.075 0.328 RESID 232 (K): -4.839 -0.192 -0.316 0.276 0.582 -0.105 RESID 233 (L): 1.506 -0.215 1.644 0.122 -0.471 -0.057 RESID 234 (V): 0.278 0.090 -0.268 0.280 1.401 -0.182 RESID 235 (P): ----- 0.205 0.485 0.072 0.826 ----- RESID 236 (V): -3.299 -0.038 -0.568 -0.223 -0.018 -0.015 RESID 237 (G): 2.046 ----- 0.807 0.150 ----- 0.088 RESID 238 (Y): ----- -0.176 -1.085 -1.243 -2.881 ----- RESID 239 (G): 2.559 ----- -0.595 1.271 ----- 0.014 RESID 240 (I): -2.471 0.004 0.603 0.069 1.436 -0.395 RESID 241 (R): 0.339 0.024 -1.052 0.172 -1.369 0.364 RESID 242 (K): -5.041 0.010 -0.443 -1.503 -0.549 -0.284 RESID 243 (L): -2.919 -0.312 -0.584 0.789 0.956 -0.372 RESID 244 (Q): 1.269 0.832 0.738 0.105 1.521 0.035 RESID 245 (I): -1.637 0.285 -1.818 0.337 0.590 0.216 RESID 246 (Q): -0.864 0.371 0.475 -0.097 0.437 -0.505 RESID 247 (C): -7.499 -0.297 -0.893 0.990 1.667 -0.008 RESID 248 (V): -3.895 -0.033 1.199 0.608 0.912 -0.621 RESID 249 (V): -3.468 0.638 1.353 -1.262 0.988 -0.088 RESID 250 (E): ----- 0.082 0.438 0.186 -0.867 ----- RESID 251 (D): -0.795 -0.153 0.131 0.017 0.078 -0.338 RESID 252 (D): -2.452 -0.148 0.010 -0.322 -0.913 1.183 RESID 253 (K): -0.363 -0.046 -0.161 1.147 0.788 0.028 RESID 254 (V): 0.319 -0.016 -1.487 0.904 1.185 -0.468 RESID 255 (G): 0.077 ----- -0.631 -0.239 ----- -0.926 RESID 256 (T): -1.268 -0.316 -0.906 1.050 -1.463 0.156 RESID 257 (D): -1.770 0.003 -0.072 -0.707 -0.811 -0.040 RESID 258 (L): 4.669 0.135 -0.401 -0.466 0.961 0.141 RESID 259 (L): -0.188 -0.194 -0.449 0.186 1.367 0.049 RESID 260 (E): -3.218 -0.170 0.242 1.204 0.468 -0.494 RESID 261 (E): 0.684 -0.132 -0.802 0.433 0.186 0.305 RESID 262 (E): -3.606 0.269 -0.053 -0.166 0.413 0.399 RESID 263 (I): -0.167 0.142 -0.048 0.846 1.251 -0.073 RESID 264 (T): -2.883 -0.421 0.380 0.192 0.202 0.076 RESID 265 (K): -2.557 -0.020 0.550 0.594 -0.520 -0.224 RESID 266 (F): 3.180 0.585 0.046 0.025 -2.006 -0.254 RESID 267 (E): 2.001 0.255 -1.113 -0.293 1.832 0.024 RESID 268 (E): 1.099 -0.038 -1.471 -0.117 -0.624 1.421 RESID 269 (H): -1.674 0.046 -0.286 0.651 1.946 -0.735 RESID 270 (V): -3.902 -0.620 -2.023 0.699 1.168 -0.062 RESID 271 (Q): -2.942 0.538 0.569 -0.713 -0.258 -0.322 RESID 272 (S): -0.496 -0.213 -1.192 0.807 -0.934 -0.068 RESID 273 (V): -3.815 0.726 -2.125 -1.652 2.562 0.126 RESID 274 (D): -4.317 0.171 -0.151 -0.395 0.717 0.510 RESID 275 (I): 0.043 0.046 -0.757 0.907 0.232 0.101 RESID 276 (A): 2.149 0.022 1.026 0.299 -1.079 0.134 RESID 277 (A): 1.448 -0.020 0.673 0.880 0.905 0.394 RESID 278 (F): 0.203 0.127 -0.177 0.292 -0.576 -0.172 RESID 279 (N): -3.563 -0.107 -0.073 0.016 0.673 -0.007 RESID 280 (K): 0.426 0.357 0.835 0.417 -0.522 0.172 DATA CS_STAT_INFO N RMS: 2.460 ppm Count: 125 Average Difference: 0.355 +/- 2.444 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 138 Average Difference: 0.001 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.882 ppm Count: 131 Average Difference: 0.006 +/- 0.885 ppm DATA CS_STAT_INFO CA RMS: 0.882 ppm Count: 131 Average Difference: -0.114 +/- 0.878 ppm DATA CS_STAT_INFO CB RMS: 1.117 ppm Count: 124 Average Difference: -0.213 +/- 1.101 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 125 Average Difference: -0.024 +/- 0.396 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.487 4.487 4.593 -0.106 RESID 150 (P): C 177.579 177.579 176.108 1.471 RESID 150 (P): CA 63.584 63.584 62.614 0.970 RESID 150 (P): CB 32.169 32.169 30.916 1.253 RESID 151 (G): N 111.196 111.196 111.814 -0.618 RESID 151 (G): C 174.909 174.909 173.926 0.983 RESID 151 (G): CA 45.352 45.352 45.458 -0.106 RESID 151 (G): H 8.773 8.773 8.105 0.668 RESID 152 (S): N 115.921 115.921 116.895 -0.974 RESID 152 (S): HA 4.517 4.517 4.569 -0.052 RESID 152 (S): C 174.334 174.334 174.644 -0.310 RESID 152 (S): CA 58.311 58.311 57.977 0.334 RESID 152 (S): CB 64.010 64.010 62.534 1.476 RESID 152 (S): H 8.244 8.244 8.375 -0.131 RESID 153 (E): N 122.697 122.697 125.603 -2.906 RESID 153 (E): HA 4.322 4.322 4.453 -0.131 RESID 153 (E): C 176.551 176.551 176.034 0.517 RESID 153 (E): CA 57.108 57.108 56.686 0.422 RESID 153 (E): CB 29.866 29.866 30.567 -0.701 RESID 153 (E): H 8.722 8.722 8.516 0.206 RESID 154 (D): N 120.310 120.310 117.050 3.260 RESID 154 (D): HA 4.592 4.592 4.731 -0.139 RESID 154 (D): C 176.081 176.081 175.353 0.728 RESID 154 (D): CA 54.642 54.642 53.705 0.938 RESID 154 (D): CB 41.253 41.253 42.395 -1.142 RESID 154 (D): H 8.261 8.261 7.875 0.386 RESID 155 (D): N 120.450 120.450 118.831 1.619 RESID 155 (D): HA 4.593 4.593 4.586 0.007 RESID 155 (D): C 176.088 176.088 175.753 0.335 RESID 155 (D): CA 54.520 54.520 55.278 -0.758 RESID 155 (D): CB 41.095 41.095 41.672 -0.577 RESID 155 (D): H 8.160 8.160 8.301 -0.141 RESID 156 (D): N 120.662 120.662 118.289 2.373 RESID 156 (D): HA 4.596 4.596 4.733 -0.137 RESID 156 (D): C 176.305 176.305 175.532 0.773 RESID 156 (D): CA 54.566 54.566 52.862 1.704 RESID 156 (D): CB 41.200 41.200 43.828 -2.628 RESID 156 (D): H 8.282 8.282 8.301 -0.019 RESID 157 (I): N 120.543 120.543 120.112 0.431 RESID 157 (I): HA 4.097 4.097 3.987 0.110 RESID 157 (I): C 175.969 175.969 175.567 0.402 RESID 157 (I): CA 61.583 61.583 61.902 -0.319 RESID 157 (I): CB 39.023 39.023 38.322 0.701 RESID 157 (I): H 7.922 7.922 8.227 -0.305 RESID 158 (D): N 123.990 123.990 126.731 -2.741 RESID 158 (D): HA 4.595 4.595 4.556 0.039 RESID 158 (D): C 176.416 176.416 176.207 0.209 RESID 158 (D): CA 54.353 54.353 54.151 0.202 RESID 158 (D): CB 41.060 41.060 41.602 -0.542 RESID 158 (D): H 8.370 8.370 8.300 0.070 RESID 159 (L): N 123.071 123.071 123.674 -0.603 RESID 159 (L): HA 4.192 4.192 4.314 -0.122 RESID 159 (L): C 177.491 177.491 176.625 0.866 RESID 159 (L): CA 55.597 55.597 54.737 0.860 RESID 159 (L): CB 41.930 41.930 42.538 -0.608 RESID 159 (L): H 8.100 8.100 8.147 -0.047 RESID 160 (F): N 119.602 119.602 116.709 2.893 RESID 160 (F): HA 4.624 4.624 4.521 0.103 RESID 160 (F): C 176.573 176.573 175.543 1.030 RESID 160 (F): CA 58.000 58.000 57.876 0.124 RESID 160 (F): CB 39.456 39.456 37.763 1.693 RESID 160 (F): H 8.203 8.203 8.120 0.083 RESID 161 (G): N 110.253 110.253 109.526 0.727 RESID 161 (G): C 174.200 174.200 174.382 -0.182 RESID 161 (G): CA 45.527 45.527 44.909 0.618 RESID 161 (G): H 8.252 8.252 8.463 -0.211 RESID 162 (S): N 115.670 115.670 117.916 -2.246 RESID 162 (S): HA 4.517 4.517 4.402 0.115 RESID 162 (S): C 174.334 174.334 174.117 0.217 RESID 162 (S): CA 58.337 58.337 59.772 -1.435 RESID 162 (S): CB 64.000 64.000 63.838 0.162 RESID 162 (S): H 8.264 8.264 8.483 -0.219 RESID 163 (D): N 122.200 122.200 120.243 1.957 RESID 163 (D): HA 4.647 4.647 4.747 -0.100 RESID 163 (D): C 176.013 176.013 174.874 1.139 RESID 163 (D): CA 54.519 54.519 53.141 1.378 RESID 163 (D): CB 41.059 41.059 41.579 -0.520 RESID 163 (D): H 8.506 8.506 8.131 0.375 RESID 164 (N): N 118.818 118.818 122.104 -3.286 RESID 164 (N): HA 4.716 4.716 4.977 -0.261 RESID 164 (N): C 175.342 175.342 174.583 0.759 RESID 164 (N): CA 53.462 53.462 53.253 0.209 RESID 164 (N): CB 39.187 39.187 41.694 -2.507 RESID 164 (N): H 8.341 8.341 8.974 -0.633 RESID 165 (E): N 121.575 121.575 120.597 0.978 RESID 165 (E): HA 4.270 4.270 3.965 0.305 RESID 165 (E): C 176.842 176.842 175.636 1.206 RESID 165 (E): CA 57.136 57.136 57.306 -0.169 RESID 165 (E): CB 30.211 30.211 28.267 1.944 RESID 165 (E): H 8.458 8.458 8.966 -0.508 RESID 166 (E): N 121.335 121.335 117.659 3.676 RESID 166 (E): HA 4.256 4.256 4.144 0.112 RESID 166 (E): C 176.842 176.842 177.864 -1.022 RESID 166 (E): CA 57.100 57.100 57.746 -0.646 RESID 166 (E): CB 30.236 30.236 29.566 0.670 RESID 166 (E): H 8.410 8.410 8.821 -0.411 RESID 167 (E): N 122.117 122.117 119.617 2.500 RESID 167 (E): HA 4.227 4.227 4.152 0.075 RESID 167 (E): C 176.573 176.573 177.143 -0.570 RESID 167 (E): CA 57.020 57.020 57.968 -0.948 RESID 167 (E): CB 30.528 30.528 29.991 0.537 RESID 167 (E): H 8.354 8.354 8.221 0.133 RESID 168 (D): N 122.036 122.036 119.296 2.740 RESID 168 (D): HA 4.628 4.628 4.784 -0.156 RESID 168 (D): C 176.800 176.800 175.915 0.885 RESID 168 (D): CA 54.520 54.520 53.088 1.432 RESID 168 (D): CB 41.418 41.418 40.753 0.665 RESID 168 (D): H 8.383 8.383 8.208 0.175 RESID 169 (K): N 123.209 123.209 125.326 -2.117 RESID 169 (K): HA 4.146 4.146 4.335 -0.189 RESID 169 (K): C 178.320 178.320 177.568 0.752 RESID 169 (K): CA 58.378 58.378 58.638 -0.260 RESID 169 (K): CB 32.556 32.556 32.890 -0.334 RESID 169 (K): H 8.409 8.409 8.569 -0.160 RESID 170 (E): N 120.540 120.540 120.143 0.397 RESID 170 (E): HA 4.152 4.152 3.992 0.160 RESID 170 (E): C 178.163 178.163 178.793 -0.630 RESID 170 (E): CA 58.318 58.318 59.955 -1.637 RESID 170 (E): CB 29.525 29.525 28.656 0.869 RESID 170 (E): H 8.351 8.351 8.197 0.154 RESID 171 (A): N 123.622 123.622 121.284 2.338 RESID 171 (A): HA 4.165 4.165 4.077 0.088 RESID 171 (A): C 180.021 180.021 179.512 0.509 RESID 171 (A): CA 54.356 54.356 54.965 -0.609 RESID 171 (A): CB 18.497 18.497 18.032 0.465 RESID 171 (A): H 8.124 8.124 8.687 -0.563 RESID 172 (A): N 121.918 121.918 120.902 1.016 RESID 172 (A): HA 4.105 4.105 3.938 0.167 RESID 172 (A): C 179.820 179.820 180.066 -0.246 RESID 172 (A): CA 54.824 54.824 55.130 -0.305 RESID 172 (A): CB 18.568 18.568 18.131 0.437 RESID 172 (A): H 8.252 8.252 7.626 0.626 RESID 173 (Q): N 118.383 118.383 118.310 0.073 RESID 173 (Q): HA 4.152 4.152 4.034 0.118 RESID 173 (Q): C 178.230 178.230 178.667 -0.437 RESID 173 (Q): CA 58.251 58.251 58.952 -0.701 RESID 173 (Q): CB 28.396 28.396 28.875 -0.479 RESID 173 (Q): H 8.105 8.105 7.941 0.164 RESID 174 (L): N 121.050 121.050 120.590 0.460 RESID 174 (L): HA 4.204 4.204 3.931 0.273 RESID 174 (L): C 179.014 179.014 179.115 -0.101 RESID 174 (L): CA 57.313 57.313 58.024 -0.711 RESID 174 (L): CB 41.732 41.732 41.320 0.412 RESID 174 (L): H 7.919 7.919 8.619 -0.700 RESID 175 (R): N 120.404 120.404 118.403 2.001 RESID 175 (R): HA 4.051 4.051 3.956 0.095 RESID 175 (R): C 178.163 178.163 178.531 -0.368 RESID 175 (R): CA 59.182 59.182 58.421 0.761 RESID 175 (R): CB 30.196 30.196 29.026 1.170 RESID 175 (R): H 8.017 8.017 8.676 -0.659 RESID 176 (E): N 119.151 119.151 120.126 -0.975 RESID 176 (E): HA 4.065 4.065 4.031 0.034 RESID 176 (E): C 178.828 178.828 179.067 -0.239 RESID 176 (E): CA 58.803 58.803 59.624 -0.821 RESID 176 (E): CB 29.940 29.940 29.513 0.427 RESID 176 (E): H 8.144 8.144 7.902 0.242 RESID 177 (E): N 120.445 120.445 118.593 1.852 RESID 177 (E): HA 4.139 4.139 4.051 0.088 RESID 177 (E): C 178.566 178.566 179.624 -1.058 RESID 177 (E): CA 58.903 58.903 59.361 -0.458 RESID 177 (E): CB 29.559 29.559 29.227 0.332 RESID 177 (E): H 8.156 8.156 8.363 -0.207 RESID 178 (R): N 120.130 120.130 119.293 0.837 RESID 178 (R): HA 4.126 4.126 4.184 -0.058 RESID 178 (R): C 178.656 178.656 179.070 -0.414 RESID 178 (R): CA 58.903 58.903 59.148 -0.245 RESID 178 (R): CB 29.559 29.559 30.411 -0.852 RESID 178 (R): H 8.158 8.158 8.129 0.029 RESID 179 (L): N 120.150 120.150 119.846 0.304 RESID 179 (L): HA 4.193 4.193 4.170 0.023 RESID 179 (L): C 179.350 179.350 179.122 0.228 RESID 179 (L): CA 57.361 57.361 57.356 0.005 RESID 179 (L): CB 41.831 41.831 40.842 0.989 RESID 179 (L): H 8.077 8.077 8.555 -0.478 RESID 180 (R): N 120.794 120.794 120.324 0.470 RESID 180 (R): HA 4.164 4.164 4.011 0.153 RESID 180 (R): C 178.202 178.202 178.873 -0.671 RESID 180 (R): CA 58.243 58.243 60.035 -1.792 RESID 180 (R): CB 30.176 30.176 30.351 -0.175 RESID 180 (R): H 8.013 8.013 8.499 -0.486 RESID 181 (Q): N 119.140 119.140 118.368 0.772 RESID 181 (Q): HA 4.149 4.149 4.049 0.100 RESID 181 (Q): C 177.603 177.603 178.471 -0.868 RESID 181 (Q): CA 57.776 57.776 58.780 -1.004 RESID 181 (Q): CB 29.926 29.926 28.741 1.185 RESID 181 (Q): H 8.143 8.143 7.770 0.373 RESID 182 (Y): N 120.122 120.122 121.377 -1.255 RESID 182 (Y): HA 4.432 4.432 4.078 0.354 RESID 182 (Y): C 176.839 176.839 176.378 0.461 RESID 182 (Y): CA 59.567 59.567 61.321 -1.754 RESID 182 (Y): CB 38.411 38.411 38.288 0.123 RESID 182 (Y): H 8.099 8.099 8.370 -0.271 RESID 183 (A): N 123.102 123.102 120.054 3.048 RESID 183 (A): HA 4.145 4.145 4.081 0.064 RESID 183 (A): C 179.059 179.059 179.973 -0.914 RESID 183 (A): CA 53.922 53.922 54.255 -0.333 RESID 183 (A): CB 18.804 18.804 18.459 0.345 RESID 183 (A): H 8.037 8.037 7.589 0.448 RESID 184 (E): N 119.151 119.151 118.725 0.426 RESID 184 (E): HA 4.136 4.136 4.128 0.008 RESID 184 (E): C 177.626 177.626 179.459 -1.833 RESID 184 (E): CA 57.818 57.818 58.910 -1.091 RESID 184 (E): CB 30.045 30.045 29.625 0.420 RESID 184 (E): H 8.142 8.142 7.856 0.286 RESID 185 (K): N 120.890 120.890 117.070 3.820 RESID 185 (K): HA 4.171 4.171 4.181 -0.010 RESID 185 (K): C 177.470 177.470 177.489 -0.019 RESID 185 (K): CA 58.602 58.602 56.993 1.609 RESID 185 (K): CB 32.826 32.826 32.108 0.718 RESID 185 (K): H 8.017 8.017 8.246 -0.229 RESID 186 (K): N 120.890 120.890 117.176 3.714 RESID 186 (K): HA 4.191 4.191 4.354 -0.163 RESID 186 (K): C 176.653 176.653 175.280 1.373 RESID 186 (K): CA 57.625 57.625 55.021 2.604 RESID 186 (K): CB 32.767 32.767 32.844 -0.077 RESID 186 (K): H 8.018 8.018 7.169 0.849 RESID 187 (A): N 123.740 123.740 123.970 -0.230 RESID 187 (A): HA 4.257 4.257 4.177 0.080 RESID 187 (A): C 177.670 177.670 177.071 0.599 RESID 187 (A): CA 52.582 52.582 52.781 -0.199 RESID 187 (A): CB 19.211 19.211 18.418 0.793 RESID 187 (A): H 7.979 7.979 7.231 0.748 RESID 188 (K): N 120.535 120.535 124.594 -4.059 RESID 188 (K): HA 4.283 4.283 4.474 -0.191 RESID 188 (K): C 176.390 176.390 175.302 1.088 RESID 188 (K): CA 56.275 56.275 55.144 1.131 RESID 188 (K): CB 33.110 33.110 33.795 -0.685 RESID 188 (K): H 8.086 8.086 8.188 -0.102 RESID 189 (K): N 124.424 124.424 119.182 5.242 RESID 189 (K): HA 4.582 4.582 4.235 0.347 RESID 189 (K): C 174.468 174.468 174.708 -0.240 RESID 189 (K): CA 54.310 54.310 56.090 -1.780 RESID 189 (K): CB 32.637 32.637 31.560 1.077 RESID 189 (K): H 8.273 8.273 8.421 -0.148 RESID 190 (P): HA 4.391 4.391 4.580 -0.189 RESID 190 (P): C 176.462 176.462 175.900 0.562 RESID 190 (P): CA 63.020 63.020 62.845 0.175 RESID 190 (P): CB 32.070 32.070 30.309 1.761 RESID 191 (A): N 124.610 124.610 122.885 1.725 RESID 191 (A): HA 4.287 4.287 4.258 0.029 RESID 191 (A): C 177.538 177.538 176.981 0.557 RESID 191 (A): CA 52.358 52.358 52.266 0.092 RESID 191 (A): CB 19.169 19.169 19.418 -0.249 RESID 191 (A): H 8.379 8.379 7.488 0.891 RESID 192 (L): N 122.190 122.190 119.395 2.795 RESID 192 (L): HA 4.370 4.370 4.066 0.304 RESID 192 (L): C 176.946 176.946 175.759 1.187 RESID 192 (L): CA 54.925 54.925 54.399 0.526 RESID 192 (L): CB 42.356 42.356 39.463 2.893 RESID 192 (L): H 8.213 8.213 7.684 0.529 RESID 193 (V): N 122.217 122.217 119.867 2.350 RESID 193 (V): HA 4.118 4.118 4.119 -0.001 RESID 193 (V): C 175.141 175.141 176.382 -1.241 RESID 193 (V): CA 61.616 61.616 62.450 -0.834 RESID 193 (V): CB 33.329 33.329 31.364 1.965 RESID 193 (V): H 8.098 8.098 7.926 0.172 RESID 194 (A): N 129.928 129.928 132.226 -2.298 RESID 194 (A): HA 4.387 4.387 4.394 -0.007 RESID 194 (A): C 177.149 177.149 176.023 1.126 RESID 194 (A): CA 52.611 52.611 51.918 0.693 RESID 194 (A): CB 19.156 19.156 19.895 -0.739 RESID 194 (A): H 8.462 8.462 8.952 -0.490 RESID 195 (K): N 123.735 123.735 123.406 0.329 RESID 195 (K): HA 5.477 5.477 5.438 0.039 RESID 195 (K): C 176.417 176.417 175.933 0.484 RESID 195 (K): CA 55.436 55.436 54.877 0.559 RESID 195 (K): CB 37.688 37.688 35.553 2.135 RESID 195 (K): H 8.657 8.657 8.619 0.038 RESID 196 (S): N 115.838 115.838 119.264 -3.426 RESID 196 (S): HA 5.108 5.108 4.857 0.251 RESID 196 (S): C 171.888 171.888 172.335 -0.447 RESID 196 (S): CA 58.247 58.247 56.699 1.548 RESID 196 (S): CB 65.725 65.725 65.103 0.622 RESID 196 (S): H 8.857 8.857 8.994 -0.137 RESID 197 (S): N 118.057 118.057 123.061 -5.004 RESID 197 (S): HA 5.223 5.223 5.294 -0.071 RESID 197 (S): C 174.114 174.114 173.306 0.808 RESID 197 (S): CA 55.994 55.994 56.351 -0.357 RESID 197 (S): CB 64.110 64.110 63.813 0.297 RESID 197 (S): H 9.135 9.135 9.009 0.126 RESID 198 (I): N 127.665 127.665 128.323 -0.658 RESID 198 (I): HA 4.741 4.741 4.709 0.032 RESID 198 (I): C 173.818 173.818 174.843 -1.025 RESID 198 (I): CA 60.480 60.480 59.778 0.702 RESID 198 (I): CB 40.878 40.878 39.604 1.274 RESID 198 (I): H 9.031 9.031 9.234 -0.203 RESID 199 (L): N 128.945 128.945 128.318 0.627 RESID 199 (L): HA 5.026 5.026 4.930 0.096 RESID 199 (L): C 175.234 175.234 175.658 -0.424 RESID 199 (L): CA 53.514 53.514 54.207 -0.693 RESID 199 (L): CB 45.520 45.520 42.549 2.971 RESID 199 (L): H 8.752 8.752 8.975 -0.223 RESID 200 (L): N 127.146 127.146 126.011 1.135 RESID 200 (L): HA 5.038 5.038 5.148 -0.110 RESID 200 (L): C 174.581 174.581 175.509 -0.928 RESID 200 (L): CA 54.232 54.232 53.603 0.629 RESID 200 (L): CB 44.702 44.702 44.415 0.287 RESID 200 (L): H 9.350 9.350 9.303 0.047 RESID 201 (D): N 121.528 121.528 122.082 -0.554 RESID 201 (D): HA 5.514 5.514 5.233 0.281 RESID 201 (D): C 175.779 175.779 176.196 -0.417 RESID 201 (D): CA 52.503 52.503 52.942 -0.439 RESID 201 (D): CB 43.726 43.726 41.451 2.275 RESID 201 (D): H 8.972 8.972 9.115 -0.143 RESID 202 (V): N 125.557 125.557 124.256 1.301 RESID 202 (V): HA 4.536 4.536 4.464 0.072 RESID 202 (V): C 174.736 174.736 174.874 -0.138 RESID 202 (V): CA 61.286 61.286 61.528 -0.242 RESID 202 (V): CB 32.529 32.529 32.517 0.012 RESID 202 (V): H 9.815 9.815 9.098 0.717 RESID 203 (K): N 128.321 128.321 129.160 -0.839 RESID 203 (K): HA 4.818 4.818 4.703 0.115 RESID 203 (K): C 174.191 174.191 174.254 -0.063 RESID 203 (K): CA 53.757 53.757 52.956 0.801 RESID 203 (K): CB 32.670 32.670 34.702 -2.032 RESID 203 (K): H 8.752 8.752 8.858 -0.106 RESID 204 (P): HA 5.454 5.454 4.940 0.514 RESID 204 (P): C 176.677 176.677 176.623 0.054 RESID 204 (P): CA 61.390 61.390 62.351 -0.961 RESID 204 (P): CB 33.920 33.920 32.804 1.116 RESID 205 (W): N 117.327 117.327 119.968 -2.641 RESID 205 (W): HA 4.269 4.269 4.306 -0.037 RESID 205 (W): C 176.697 176.697 176.271 0.426 RESID 205 (W): CA 60.695 60.695 60.535 0.160 RESID 205 (W): CB 30.586 30.586 29.973 0.613 RESID 205 (W): H 6.870 6.870 8.418 -1.548 RESID 206 (D): N 113.231 113.231 114.022 -0.791 RESID 206 (D): HA 4.605 4.605 4.808 -0.203 RESID 206 (D): C 175.608 175.608 176.614 -1.006 RESID 206 (D): CA 54.141 54.141 53.128 1.013 RESID 206 (D): CB 41.312 41.312 43.149 -1.837 RESID 206 (D): H 8.165 8.165 7.857 0.308 RESID 207 (D): N 115.430 115.430 118.341 -2.911 RESID 207 (D): HA 4.351 4.351 4.557 -0.206 RESID 207 (D): C 176.230 176.230 177.418 -1.188 RESID 207 (D): CA 55.425 55.425 56.231 -0.806 RESID 207 (D): CB 40.016 40.016 40.976 -0.960 RESID 207 (D): H 8.868 8.868 8.711 0.157 RESID 208 (E): N 120.067 120.067 118.982 1.085 RESID 208 (E): HA 4.442 4.442 4.179 0.263 RESID 208 (E): C 177.522 177.522 176.876 0.646 RESID 208 (E): CA 55.984 55.984 57.589 -1.605 RESID 208 (E): CB 30.494 30.494 29.921 0.573 RESID 208 (E): H 8.776 8.776 7.909 0.867 RESID 209 (T): N 120.588 120.588 117.532 3.056 RESID 209 (T): HA 4.169 4.169 4.244 -0.075 RESID 209 (T): C 174.207 174.207 173.416 0.791 RESID 209 (T): CA 64.722 64.722 62.507 2.215 RESID 209 (T): CB 70.012 70.012 69.351 0.661 RESID 209 (T): H 7.725 7.725 7.380 0.345 RESID 210 (D): N 127.978 127.978 127.140 0.838 RESID 210 (D): HA 4.579 4.579 4.613 -0.034 RESID 210 (D): C 176.339 176.339 177.218 -0.879 RESID 210 (D): CA 54.042 54.042 54.000 0.042 RESID 210 (D): CB 40.894 40.894 42.273 -1.379 RESID 210 (D): H 9.262 9.262 8.506 0.756 RESID 211 (M): N 125.896 125.896 125.058 0.838 RESID 211 (M): HA 4.590 4.590 4.166 0.424 RESID 211 (M): C 180.433 180.433 177.503 2.930 RESID 211 (M): CA 55.460 55.460 58.785 -3.325 RESID 211 (M): CB 29.162 29.162 32.624 -3.462 RESID 211 (M): H 8.858 8.858 8.725 0.133 RESID 212 (A): N 126.374 126.374 121.345 5.029 RESID 212 (A): HA 4.276 4.276 4.015 0.261 RESID 212 (A): C 181.102 181.102 179.103 1.999 RESID 212 (A): CA 55.227 55.227 54.929 0.298 RESID 212 (A): CB 17.521 17.521 18.445 -0.924 RESID 212 (A): H 8.366 8.366 8.013 0.353 RESID 213 (Q): N 121.014 121.014 117.718 3.296 RESID 213 (Q): HA 3.923 3.923 4.041 -0.118 RESID 213 (Q): C 178.114 178.114 177.947 0.167 RESID 213 (Q): CA 58.183 58.183 57.795 0.388 RESID 213 (Q): CB 28.279 28.279 27.814 0.465 RESID 213 (Q): H 7.855 7.855 8.404 -0.549 RESID 214 (L): N 121.166 121.166 122.988 -1.822 RESID 214 (L): HA 3.345 3.345 3.961 -0.616 RESID 214 (L): C 178.005 178.005 178.822 -0.817 RESID 214 (L): CA 60.252 60.252 58.434 1.817 RESID 214 (L): CB 42.517 42.517 41.753 0.764 RESID 214 (L): H 8.192 8.192 7.554 0.638 RESID 215 (E): N 118.687 118.687 119.445 -0.758 RESID 215 (E): HA 3.324 3.324 3.890 -0.566 RESID 215 (E): C 176.604 176.604 178.624 -2.020 RESID 215 (E): CA 60.127 60.127 59.523 0.604 RESID 215 (E): CB 28.297 28.297 29.678 -1.381 RESID 215 (E): H 7.902 7.902 7.999 -0.097 RESID 216 (A): N 120.792 120.792 121.859 -1.067 RESID 216 (A): HA 3.821 3.821 3.888 -0.067 RESID 216 (A): C 181.102 181.102 179.753 1.349 RESID 216 (A): CA 54.941 54.941 55.112 -0.171 RESID 216 (A): CB 17.449 17.449 17.928 -0.479 RESID 216 (A): H 7.763 7.763 7.966 -0.203 RESID 217 (C): N 116.592 116.592 117.567 -0.975 RESID 217 (C): HA 3.433 3.433 3.703 -0.270 RESID 217 (C): C 177.522 177.522 177.253 0.269 RESID 217 (C): CA 63.830 63.830 62.981 0.849 RESID 217 (C): CB 24.440 24.440 26.349 -1.909 RESID 217 (C): H 8.002 8.002 7.728 0.274 RESID 218 (V): N 121.495 121.495 119.966 1.529 RESID 218 (V): HA 3.171 3.171 3.922 -0.751 RESID 218 (V): C 175.732 175.732 178.189 -2.457 RESID 218 (V): CA 67.517 67.517 65.898 1.619 RESID 218 (V): CB 31.103 31.103 30.937 0.166 RESID 218 (V): H 7.537 7.537 7.591 -0.054 RESID 219 (R): N 112.233 112.233 116.306 -4.073 RESID 219 (R): HA 2.754 2.754 3.876 -1.122 RESID 219 (R): C 176.308 176.308 176.334 -0.026 RESID 219 (R): CA 58.195 58.195 57.244 0.951 RESID 219 (R): CB 29.262 29.262 29.373 -0.111 RESID 219 (R): H 7.839 7.839 7.861 -0.022 RESID 220 (S): N 114.342 114.342 112.721 1.621 RESID 220 (S): HA 4.347 4.347 4.453 -0.106 RESID 220 (S): C 174.752 174.752 174.388 0.364 RESID 220 (S): CA 59.704 59.704 59.176 0.528 RESID 220 (S): CB 63.381 63.381 63.889 -0.508 RESID 220 (S): H 7.469 7.469 7.462 0.007 RESID 221 (I): N 125.718 125.718 123.583 2.135 RESID 221 (I): HA 4.038 4.038 4.223 -0.185 RESID 221 (I): C 175.405 175.405 174.866 0.539 RESID 221 (I): CA 63.541 63.541 61.865 1.676 RESID 221 (I): CB 38.013 38.013 37.518 0.495 RESID 221 (I): H 7.755 7.755 7.400 0.355 RESID 222 (Q): N 130.962 130.962 128.559 2.403 RESID 222 (Q): HA 4.899 4.899 4.787 0.112 RESID 222 (Q): C 174.549 174.549 174.307 0.242 RESID 222 (Q): CA 54.505 54.505 55.180 -0.675 RESID 222 (Q): CB 30.211 30.211 29.990 0.221 RESID 222 (Q): H 8.553 8.553 8.653 -0.100 RESID 223 (L): N 124.833 124.833 126.358 -1.525 RESID 223 (L): HA 4.599 4.599 4.762 -0.163 RESID 223 (L): C 175.919 175.919 176.003 -0.084 RESID 223 (L): CA 53.188 53.188 53.518 -0.330 RESID 223 (L): CB 45.993 45.993 45.434 0.559 RESID 223 (L): H 8.275 8.275 8.382 -0.107 RESID 224 (D): N 123.048 123.048 123.505 -0.457 RESID 224 (D): HA 4.354 4.354 4.591 -0.237 RESID 224 (D): C 176.433 176.433 176.946 -0.513 RESID 224 (D): CA 55.873 55.873 55.722 0.151 RESID 224 (D): CB 40.390 40.390 41.667 -1.277 RESID 224 (D): H 8.545 8.545 8.551 -0.006 RESID 225 (G): N 111.619 111.619 110.548 1.071 RESID 225 (G): C 172.261 172.261 173.352 -1.091 RESID 225 (G): CA 45.500 45.500 44.967 0.533 RESID 225 (G): H 8.494 8.494 8.666 -0.172 RESID 226 (L): N 121.051 121.051 123.028 -1.977 RESID 226 (L): HA 4.896 4.896 5.039 -0.143 RESID 226 (L): C 175.483 175.483 174.739 0.744 RESID 226 (L): CA 53.933 53.933 53.715 0.217 RESID 226 (L): CB 45.396 45.396 41.898 3.498 RESID 226 (L): H 7.624 7.624 7.450 0.174 RESID 227 (V): N 127.451 127.451 126.129 1.322 RESID 227 (V): HA 4.372 4.372 4.135 0.237 RESID 227 (V): C 176.433 176.433 174.905 1.528 RESID 227 (V): CA 61.598 61.598 60.302 1.296 RESID 227 (V): CB 34.819 34.819 34.703 0.116 RESID 227 (V): H 8.509 8.509 8.861 -0.352 RESID 228 (W): N 129.260 129.260 127.035 2.225 RESID 228 (W): HA 4.707 4.707 5.065 -0.358 RESID 228 (W): C 177.117 177.117 176.298 0.819 RESID 228 (W): CA 58.314 58.314 56.984 1.329 RESID 228 (W): CB 31.472 31.472 31.074 0.398 RESID 228 (W): H 8.964 8.964 8.721 0.243 RESID 229 (G): N 114.266 114.266 110.563 3.703 RESID 229 (G): C 173.195 173.195 172.902 0.293 RESID 229 (G): CA 43.825 43.825 44.123 -0.298 RESID 229 (G): H 9.276 9.276 8.688 0.588 RESID 230 (A): N 126.413 126.413 122.526 3.887 RESID 230 (A): HA 4.461 4.461 4.530 -0.069 RESID 230 (A): C 176.697 176.697 176.320 0.377 RESID 230 (A): CA 52.641 52.641 52.108 0.533 RESID 230 (A): CB 20.193 20.193 19.927 0.266 RESID 230 (A): H 8.529 8.529 8.279 0.250 RESID 231 (S): N 112.657 112.657 115.385 -2.728 RESID 231 (S): HA 5.635 5.635 5.711 -0.076 RESID 231 (S): C 173.615 173.615 173.363 0.252 RESID 231 (S): CA 56.365 56.365 56.473 -0.108 RESID 231 (S): CB 67.268 67.268 64.925 2.343 RESID 231 (S): H 8.749 8.749 8.384 0.365 RESID 232 (K): N 117.242 117.242 123.021 -5.779 RESID 232 (K): HA 4.560 4.560 4.705 -0.145 RESID 232 (K): C 173.989 173.989 174.241 -0.252 RESID 232 (K): CA 55.400 55.400 55.314 0.086 RESID 232 (K): CB 36.194 36.194 35.674 0.520 RESID 232 (K): H 8.878 8.878 8.527 0.351 RESID 233 (L): N 121.600 121.600 120.683 0.917 RESID 233 (L): HA 5.335 5.335 5.243 0.092 RESID 233 (L): C 177.491 177.491 175.848 1.643 RESID 233 (L): CA 53.444 53.444 53.896 -0.452 RESID 233 (L): CB 42.834 42.834 42.817 0.017 RESID 233 (L): H 8.563 8.563 8.625 -0.062 RESID 234 (V): N 124.838 124.838 124.905 -0.067 RESID 234 (V): HA 4.645 4.645 4.520 0.125 RESID 234 (V): C 173.901 173.901 174.210 -0.309 RESID 234 (V): CA 59.264 59.264 59.167 0.097 RESID 234 (V): CB 35.101 35.101 33.127 1.974 RESID 234 (V): H 8.943 8.943 9.139 -0.196 RESID 235 (P): HA 4.643 4.643 4.368 0.275 RESID 235 (P): C 177.132 177.132 176.612 0.520 RESID 235 (P): CA 63.699 63.699 63.217 0.482 RESID 235 (P): CB 32.533 32.533 31.730 0.804 RESID 236 (V): N 118.154 118.154 122.182 -4.028 RESID 236 (V): HA 4.445 4.445 4.474 -0.029 RESID 236 (V): C 175.577 175.577 176.292 -0.715 RESID 236 (V): CA 61.591 61.591 62.089 -0.498 RESID 236 (V): CB 32.572 32.572 32.615 -0.043 RESID 236 (V): H 8.542 8.542 8.338 0.204 RESID 237 (G): N 110.140 110.140 107.275 2.865 RESID 237 (G): C 174.020 174.020 172.525 1.495 RESID 237 (G): CA 45.031 45.031 44.073 0.958 RESID 237 (G): H 7.768 7.768 7.346 0.422 RESID 238 (Y): HA 4.225 4.225 4.548 -0.323 RESID 238 (Y): C 176.091 176.091 176.200 -0.109 RESID 238 (Y): CA 59.020 59.020 58.196 0.824 RESID 238 (Y): CB 35.844 35.844 37.038 -1.194 RESID 239 (G): N 107.953 107.953 111.315 -3.362 RESID 239 (G): C 173.911 173.911 173.061 0.850 RESID 239 (G): CA 45.713 45.713 45.369 0.344 RESID 239 (G): H 8.384 8.384 8.209 0.175 RESID 240 (I): N 120.226 120.226 125.169 -4.943 RESID 240 (I): HA 4.164 4.164 4.235 -0.071 RESID 240 (I): C 175.701 175.701 175.027 0.674 RESID 240 (I): CA 60.632 60.632 61.461 -0.829 RESID 240 (I): CB 38.904 38.904 38.462 0.443 RESID 240 (I): H 7.760 7.760 8.215 -0.455 RESID 241 (R): N 126.823 126.823 126.171 0.652 RESID 241 (R): HA 5.014 5.014 5.086 -0.072 RESID 241 (R): C 174.300 174.300 175.428 -1.128 RESID 241 (R): CA 54.670 54.670 54.485 0.185 RESID 241 (R): CB 32.922 32.922 33.915 -0.993 RESID 241 (R): H 8.808 8.808 8.441 0.367 RESID 242 (K): N 115.451 115.451 120.497 -5.046 RESID 242 (K): HA 4.826 4.826 4.632 0.194 RESID 242 (K): C 174.347 174.347 174.393 -0.046 RESID 242 (K): CA 53.377 53.377 54.344 -0.967 RESID 242 (K): CB 34.960 34.960 35.672 -0.712 RESID 242 (K): H 8.706 8.706 8.991 -0.285 RESID 243 (L): N 122.960 122.960 124.150 -1.190 RESID 243 (L): HA 4.739 4.739 5.012 -0.273 RESID 243 (L): C 174.347 174.347 174.964 -0.617 RESID 243 (L): CA 54.009 54.009 53.229 0.780 RESID 243 (L): CB 44.167 44.167 43.479 0.688 RESID 243 (L): H 8.622 8.622 8.917 -0.295 RESID 244 (Q): N 129.598 129.598 128.120 1.478 RESID 244 (Q): HA 5.954 5.954 5.121 0.833 RESID 244 (Q): C 174.985 174.985 174.313 0.672 RESID 244 (Q): CA 54.799 54.799 54.706 0.093 RESID 244 (Q): CB 32.411 32.411 30.616 1.795 RESID 244 (Q): H 9.210 9.210 9.025 0.185 RESID 245 (I): N 125.882 125.882 127.570 -1.688 RESID 245 (I): HA 5.099 5.099 4.909 0.190 RESID 245 (I): C 171.419 171.419 173.231 -1.812 RESID 245 (I): CA 59.125 59.125 58.795 0.330 RESID 245 (I): CB 42.751 42.751 42.176 0.575 RESID 245 (I): H 9.487 9.487 9.334 0.153 RESID 246 (Q): N 128.336 128.336 129.235 -0.899 RESID 246 (Q): HA 5.480 5.480 5.359 0.121 RESID 246 (Q): C 175.561 175.561 174.894 0.667 RESID 246 (Q): CA 54.438 54.438 54.134 0.304 RESID 246 (Q): CB 31.554 31.554 31.872 -0.318 RESID 246 (Q): H 8.379 8.379 9.121 -0.742 RESID 247 (C): N 116.801 116.801 123.494 -6.693 RESID 247 (C): HA 5.114 5.114 5.557 -0.443 RESID 247 (C): C 172.075 172.075 172.925 -0.850 RESID 247 (C): CA 56.345 56.345 55.269 1.077 RESID 247 (C): CB 32.050 32.050 30.558 1.492 RESID 247 (C): H 9.249 9.249 9.271 -0.022 RESID 248 (V): N 120.600 120.600 125.421 -4.821 RESID 248 (V): HA 5.026 5.026 5.121 -0.095 RESID 248 (V): C 176.256 176.256 175.237 1.019 RESID 248 (V): CA 61.248 61.248 61.591 -0.343 RESID 248 (V): CB 34.444 34.444 32.767 1.677 RESID 248 (V): H 8.394 8.394 8.997 -0.603 RESID 249 (V): N 119.250 119.250 123.604 -4.354 RESID 249 (V): HA 5.631 5.631 5.190 0.441 RESID 249 (V): C 175.657 175.657 175.114 0.543 RESID 249 (V): CA 57.398 57.398 58.767 -1.369 RESID 249 (V): CB 35.514 35.514 34.589 0.925 RESID 249 (V): H 8.944 8.944 9.001 -0.057 RESID 250 (E): HA 4.708 4.708 4.886 -0.178 RESID 250 (E): C 176.890 176.890 176.759 0.131 RESID 250 (E): CA 55.195 55.195 55.515 -0.320 RESID 250 (E): CB 29.683 29.683 30.459 -0.775 RESID 251 (D): N 127.976 127.976 125.883 2.093 RESID 251 (D): HA 4.309 4.309 4.418 -0.109 RESID 251 (D): C 176.900 176.900 176.724 0.176 RESID 251 (D): CA 57.111 57.111 57.373 -0.262 RESID 251 (D): CB 40.816 40.816 40.797 0.020 RESID 251 (D): H 8.357 8.357 8.978 -0.621 RESID 252 (D): N 115.190 115.190 117.404 -2.214 RESID 252 (D): HA 4.405 4.405 4.645 -0.240 RESID 252 (D): C 176.293 176.293 176.400 -0.107 RESID 252 (D): CA 55.525 55.525 55.649 -0.124 RESID 252 (D): CB 40.375 40.375 41.120 -0.745 RESID 252 (D): H 9.054 9.054 8.342 0.712 RESID 253 (K): N 117.202 117.202 117.854 -0.652 RESID 253 (K): HA 4.423 4.423 4.514 -0.091 RESID 253 (K): C 176.510 176.510 176.365 0.145 RESID 253 (K): CA 58.155 58.155 56.961 1.194 RESID 253 (K): CB 36.643 36.643 35.849 0.794 RESID 253 (K): H 7.920 7.920 7.871 0.049 RESID 254 (V): N 119.558 119.558 119.440 0.118 RESID 254 (V): HA 4.205 4.205 4.229 -0.024 RESID 254 (V): C 173.398 173.398 175.169 -1.771 RESID 254 (V): CA 62.024 62.024 60.919 1.105 RESID 254 (V): CB 35.209 35.209 34.205 1.004 RESID 254 (V): H 7.850 7.850 8.346 -0.496 RESID 255 (G): N 111.966 111.966 112.235 -0.269 RESID 255 (G): C 174.736 174.736 175.460 -0.724 RESID 255 (G): CA 43.332 43.332 43.812 -0.480 RESID 255 (G): H 7.421 7.421 8.447 -1.026 RESID 256 (T): N 111.192 111.192 112.190 -0.998 RESID 256 (T): HA 3.714 3.714 4.085 -0.371 RESID 256 (T): C 174.767 174.767 175.628 -0.861 RESID 256 (T): CA 65.953 65.953 64.665 1.288 RESID 256 (T): CB 67.216 67.216 68.654 -1.438 RESID 256 (T): H 8.683 8.683 8.629 0.054 RESID 257 (D): N 121.124 121.124 122.271 -1.147 RESID 257 (D): HA 4.351 4.351 4.374 -0.023 RESID 257 (D): C 178.425 178.425 178.482 -0.057 RESID 257 (D): CA 57.268 57.268 57.939 -0.671 RESID 257 (D): CB 39.437 39.437 40.415 -0.978 RESID 257 (D): H 8.517 8.517 8.631 -0.114 RESID 258 (L): N 123.141 123.141 118.384 4.757 RESID 258 (L): HA 4.270 4.270 4.140 0.130 RESID 258 (L): C 178.425 178.425 178.941 -0.516 RESID 258 (L): CA 57.470 57.470 57.995 -0.525 RESID 258 (L): CB 41.854 41.854 40.795 1.058 RESID 258 (L): H 7.607 7.607 7.463 0.144 RESID 259 (L): N 117.391 117.391 116.819 0.572 RESID 259 (L): HA 3.896 3.896 4.156 -0.260 RESID 259 (L): C 178.456 178.456 178.739 -0.283 RESID 259 (L): CA 58.170 58.170 58.146 0.024 RESID 259 (L): CB 42.297 42.297 40.772 1.525 RESID 259 (L): H 7.468 7.468 7.430 0.038 RESID 260 (E): N 116.897 116.897 119.900 -3.003 RESID 260 (E): HA 3.723 3.723 3.949 -0.226 RESID 260 (E): C 179.172 179.172 178.998 0.174 RESID 260 (E): CA 61.116 61.116 59.899 1.217 RESID 260 (E): CB 29.643 29.643 29.205 0.438 RESID 260 (E): H 8.263 8.263 8.801 -0.538 RESID 261 (E): N 120.890 120.890 120.516 0.374 RESID 261 (E): HA 3.897 3.897 4.061 -0.164 RESID 261 (E): C 178.773 178.773 178.941 -0.168 RESID 261 (E): CA 59.584 59.584 59.249 0.335 RESID 261 (E): CB 29.851 29.851 29.818 0.033 RESID 261 (E): H 8.040 8.040 7.823 0.217 RESID 262 (E): N 116.104 116.104 119.026 -2.922 RESID 262 (E): HA 4.046 4.046 3.816 0.230 RESID 262 (E): C 178.814 178.814 179.076 -0.262 RESID 262 (E): CA 58.733 58.733 58.793 -0.060 RESID 262 (E): CB 29.689 29.689 29.290 0.399 RESID 262 (E): H 8.415 8.415 7.895 0.520 RESID 263 (I): N 118.064 118.064 118.168 -0.104 RESID 263 (I): HA 4.014 4.014 3.976 0.038 RESID 263 (I): C 177.631 177.631 177.710 -0.079 RESID 263 (I): CA 65.569 65.569 65.059 0.510 RESID 263 (I): CB 39.009 39.009 37.780 1.229 RESID 263 (I): H 8.261 8.261 8.146 0.115 RESID 264 (T): N 108.088 108.088 110.601 -2.513 RESID 264 (T): HA 3.740 3.740 4.303 -0.563 RESID 264 (T): C 176.044 176.044 175.889 0.155 RESID 264 (T): CA 65.209 65.209 64.503 0.706 RESID 264 (T): CB 69.049 69.049 68.948 0.101 RESID 264 (T): H 8.099 8.099 7.595 0.504 RESID 265 (K): N 119.548 119.548 121.133 -1.585 RESID 265 (K): HA 4.169 4.169 4.249 -0.080 RESID 265 (K): C 178.830 178.830 178.873 -0.043 RESID 265 (K): CA 58.679 58.679 58.842 -0.163 RESID 265 (K): CB 32.065 32.065 32.726 -0.661 RESID 265 (K): H 7.062 7.062 7.328 -0.266 RESID 266 (F): N 121.515 121.515 118.549 2.966 RESID 266 (F): HA 5.099 5.099 4.648 0.451 RESID 266 (F): C 177.631 177.631 177.826 -0.195 RESID 266 (F): CA 57.655 57.655 58.622 -0.967 RESID 266 (F): CB 35.356 35.356 37.738 -2.382 RESID 266 (F): H 7.418 7.418 8.111 -0.693 RESID 267 (E): N 122.420 122.420 119.955 2.465 RESID 267 (E): HA 4.509 4.509 4.278 0.231 RESID 267 (E): C 177.662 177.662 178.779 -1.117 RESID 267 (E): CA 58.743 58.743 59.147 -0.404 RESID 267 (E): CB 30.502 30.502 28.589 1.913 RESID 267 (E): H 8.042 8.042 8.104 -0.062 RESID 268 (E): N 119.800 119.800 118.088 1.712 RESID 268 (E): HA 4.005 4.005 4.019 -0.014 RESID 268 (E): C 176.713 176.713 177.858 -1.145 RESID 268 (E): CA 58.770 58.770 58.691 0.079 RESID 268 (E): CB 28.755 28.755 28.882 -0.127 RESID 268 (E): H 9.408 9.408 7.848 1.560 RESID 269 (H): N 113.028 113.028 115.205 -2.177 RESID 269 (H): HA 5.117 5.117 4.849 0.268 RESID 269 (H): C 173.958 173.958 175.322 -1.364 RESID 269 (H): CA 57.551 57.551 57.842 -0.291 RESID 269 (H): CB 35.223 35.223 32.155 3.068 RESID 269 (H): H 7.479 7.479 8.232 -0.752 RESID 270 (V): N 116.766 116.766 119.758 -2.992 RESID 270 (V): HA 3.596 3.596 4.292 -0.696 RESID 270 (V): C 173.273 173.273 175.813 -2.540 RESID 270 (V): CA 62.967 62.967 62.429 0.537 RESID 270 (V): CB 33.871 33.871 32.464 1.407 RESID 270 (V): H 8.107 8.107 7.879 0.228 RESID 271 (Q): N 126.360 126.360 128.157 -1.797 RESID 271 (Q): HA 2.784 2.784 3.231 -0.447 RESID 271 (Q): C 175.779 175.779 175.519 0.260 RESID 271 (Q): CA 56.392 56.392 57.171 -0.779 RESID 271 (Q): CB 28.853 28.853 29.480 -0.627 RESID 271 (Q): H 8.516 8.516 8.804 -0.288 RESID 272 (S): N 109.030 109.030 113.947 -4.917 RESID 272 (S): HA 4.405 4.405 4.608 -0.203 RESID 272 (S): C 171.294 171.294 172.344 -1.050 RESID 272 (S): CA 57.837 57.837 57.001 0.837 RESID 272 (S): CB 65.344 65.344 66.442 -1.098 RESID 272 (S): H 7.348 7.348 7.645 -0.297 RESID 273 (V): N 119.322 119.322 125.581 -6.259 RESID 273 (V): HA 5.023 5.023 4.519 0.504 RESID 273 (V): C 172.977 172.977 174.961 -1.984 RESID 273 (V): CA 60.101 60.101 61.265 -1.164 RESID 273 (V): CB 35.269 35.269 32.347 2.922 RESID 273 (V): H 8.598 8.598 8.612 -0.014 RESID 274 (D): N 124.380 124.380 128.644 -4.264 RESID 274 (D): HA 5.090 5.090 4.928 0.162 RESID 274 (D): C 174.814 174.814 174.901 -0.087 RESID 274 (D): CA 52.566 52.566 52.819 -0.253 RESID 274 (D): CB 45.145 45.145 44.777 0.368 RESID 274 (D): H 8.906 8.906 8.707 0.199 RESID 275 (I): N 122.948 122.948 122.057 0.891 RESID 275 (I): HA 4.218 4.218 4.534 -0.316 RESID 275 (I): C 175.328 175.328 176.064 -0.736 RESID 275 (I): CA 60.650 60.650 59.080 1.570 RESID 275 (I): CB 36.145 36.145 36.418 -0.273 RESID 275 (I): H 8.912 8.912 8.666 0.246 RESID 276 (A): N 133.690 133.690 131.576 2.114 RESID 276 (A): HA 4.323 4.323 4.298 0.025 RESID 276 (A): C 177.974 177.974 176.872 1.102 RESID 276 (A): CA 53.568 53.568 53.456 0.112 RESID 276 (A): CB 19.325 19.325 20.096 -0.771 RESID 276 (A): H 9.008 9.008 9.008 0.000 RESID 277 (A): N 118.383 118.383 116.972 1.411 RESID 277 (A): HA 4.505 4.505 4.532 -0.027 RESID 277 (A): C 174.892 174.892 174.319 0.573 RESID 277 (A): CA 52.726 52.726 51.727 1.000 RESID 277 (A): CB 21.783 21.783 21.079 0.704 RESID 277 (A): H 7.991 7.991 7.506 0.485 RESID 278 (F): N 122.104 122.104 122.295 -0.191 RESID 278 (F): HA 5.132 5.132 4.890 0.242 RESID 278 (F): C 173.966 173.966 173.828 0.138 RESID 278 (F): CA 57.350 57.350 57.201 0.149 RESID 278 (F): CB 41.331 41.331 41.321 0.010 RESID 278 (F): H 8.426 8.426 8.637 -0.211 RESID 279 (N): N 123.277 123.277 127.297 -4.020 RESID 279 (N): HA 5.017 5.017 5.030 -0.013 RESID 279 (N): C 173.335 173.335 173.989 -0.654 RESID 279 (N): CA 52.589 52.589 52.478 0.111 RESID 279 (N): CB 42.676 42.676 41.306 1.370 RESID 279 (N): H 8.729 8.729 8.716 0.013 RESID 280 (K): N 123.692 123.692 125.256 -1.564 RESID 280 (K): HA 4.551 4.551 4.293 0.258 RESID 280 (K): C 176.417 176.417 176.139 0.278 RESID 280 (K): CA 56.797 56.797 56.998 -0.201 RESID 280 (K): CB 32.487 32.487 32.529 -0.042 RESID 280 (K): H 8.636 8.636 8.658 -0.022 N HA C CA CB H RESID 151 (G): -0.618 ----- 0.983 -0.106 ----- 0.668 RESID 152 (S): -0.974 -0.052 -0.310 0.334 1.476 -0.131 RESID 153 (E): -2.906 -0.131 0.517 0.422 -0.701 0.206 RESID 154 (D): 3.260 -0.139 0.728 0.938 -1.142 0.386 RESID 155 (D): 1.619 0.007 0.335 -0.758 -0.577 -0.141 RESID 156 (D): 2.373 -0.137 0.773 1.704 -2.628 -0.019 RESID 157 (I): 0.431 0.110 0.402 -0.319 0.701 -0.305 RESID 158 (D): -2.741 0.039 0.209 0.202 -0.542 0.070 RESID 159 (L): -0.603 -0.122 0.866 0.860 -0.608 -0.047 RESID 160 (F): 2.893 0.103 1.030 0.124 1.693 0.083 RESID 161 (G): 0.727 ----- -0.182 0.618 ----- -0.211 RESID 162 (S): -2.246 0.115 0.217 -1.435 0.162 -0.219 RESID 163 (D): 1.957 -0.100 1.139 1.378 -0.520 0.375 RESID 164 (N): -3.286 -0.261 0.759 0.209 -2.507 -0.633 RESID 165 (E): 0.978 0.305 1.206 -0.169 1.944 -0.508 RESID 166 (E): 3.676 0.112 -1.022 -0.646 0.670 -0.411 RESID 167 (E): 2.500 0.075 -0.570 -0.948 0.537 0.133 RESID 168 (D): 2.740 -0.156 0.885 1.432 0.665 0.175 RESID 169 (K): -2.117 -0.189 0.752 -0.260 -0.334 -0.160 RESID 170 (E): 0.397 0.160 -0.630 -1.637 0.869 0.154 RESID 171 (A): 2.338 0.088 0.509 -0.609 0.465 -0.563 RESID 172 (A): 1.016 0.167 -0.246 -0.305 0.437 0.626 RESID 173 (Q): 0.073 0.118 -0.437 -0.701 -0.479 0.164 RESID 174 (L): 0.460 0.273 -0.101 -0.711 0.412 -0.700 RESID 175 (R): 2.001 0.095 -0.368 0.761 1.170 -0.659 RESID 176 (E): -0.975 0.034 -0.239 -0.821 0.427 0.242 RESID 177 (E): 1.852 0.088 -1.058 -0.458 0.332 -0.207 RESID 178 (R): 0.837 -0.058 -0.414 -0.245 -0.852 0.029 RESID 179 (L): 0.304 0.023 0.228 0.005 0.989 -0.478 RESID 180 (R): 0.470 0.153 -0.671 -1.792 -0.175 -0.486 RESID 181 (Q): 0.772 0.100 -0.868 -1.004 1.185 0.373 RESID 182 (Y): -1.255 0.354 0.461 -1.754 0.123 -0.271 RESID 183 (A): 3.048 0.064 -0.914 -0.333 0.345 0.448 RESID 184 (E): 0.426 0.008 -1.833 -1.091 0.420 0.286 RESID 185 (K): 3.820 -0.010 -0.019 1.609 0.718 -0.229 RESID 186 (K): 3.714 -0.163 1.373 2.604 -0.077 0.849 RESID 187 (A): -0.230 0.080 0.599 -0.199 0.793 0.748 RESID 188 (K): -4.059 -0.191 1.088 1.131 -0.685 -0.102 RESID 189 (K): 5.242 0.347 -0.240 -1.780 1.077 -0.148 RESID 190 (P): ----- -0.189 0.562 0.175 1.761 ----- RESID 191 (A): 1.725 0.029 0.557 0.092 -0.249 0.891 RESID 192 (L): 2.795 0.304 1.187 0.526 2.893 0.529 RESID 193 (V): 2.350 -0.001 -1.241 -0.834 1.965 0.172 RESID 194 (A): -2.298 -0.007 1.126 0.693 -0.739 -0.490 RESID 195 (K): 0.329 0.039 0.484 0.559 2.135 0.038 RESID 196 (S): -3.426 0.251 -0.447 1.548 0.622 -0.137 RESID 197 (S): -5.004 -0.071 0.808 -0.357 0.297 0.126 RESID 198 (I): -0.658 0.032 -1.025 0.702 1.274 -0.203 RESID 199 (L): 0.627 0.096 -0.424 -0.693 2.971 -0.223 RESID 200 (L): 1.135 -0.110 -0.928 0.629 0.287 0.047 RESID 201 (D): -0.554 0.281 -0.417 -0.439 2.275 -0.143 RESID 202 (V): 1.301 0.072 -0.138 -0.242 0.012 0.717 RESID 203 (K): -0.839 0.115 -0.063 0.801 -2.032 -0.106 RESID 204 (P): ----- 0.514 0.054 -0.961 1.116 ----- RESID 205 (W): -2.641 -0.037 0.426 0.160 0.613 -1.548 RESID 206 (D): -0.791 -0.203 -1.006 1.013 -1.837 0.308 RESID 207 (D): -2.911 -0.206 -1.188 -0.806 -0.960 0.157 RESID 208 (E): 1.085 0.263 0.646 -1.605 0.573 0.867 RESID 209 (T): 3.056 -0.075 0.791 2.215 0.661 0.345 RESID 210 (D): 0.838 -0.034 -0.879 0.042 -1.379 0.756 RESID 211 (M): 0.838 0.424 2.930 -3.325 -3.462 0.133 RESID 212 (A): 5.029 0.261 1.999 0.298 -0.924 0.353 RESID 213 (Q): 3.296 -0.118 0.167 0.388 0.465 -0.549 RESID 214 (L): -1.822 -0.616 -0.817 1.817 0.764 0.638 RESID 215 (E): -0.758 -0.566 -2.020 0.604 -1.381 -0.097 RESID 216 (A): -1.067 -0.067 1.349 -0.171 -0.479 -0.203 RESID 217 (C): -0.975 -0.270 0.269 0.849 -1.909 0.274 RESID 218 (V): 1.529 -0.751 -2.457 1.619 0.166 -0.054 RESID 219 (R): -4.073 -1.122 -0.026 0.951 -0.111 -0.022 RESID 220 (S): 1.621 -0.106 0.364 0.528 -0.508 0.007 RESID 221 (I): 2.135 -0.185 0.539 1.676 0.495 0.355 RESID 222 (Q): 2.403 0.112 0.242 -0.675 0.221 -0.100 RESID 223 (L): -1.525 -0.163 -0.084 -0.330 0.559 -0.107 RESID 224 (D): -0.457 -0.237 -0.513 0.151 -1.277 -0.006 RESID 225 (G): 1.071 ----- -1.091 0.533 ----- -0.172 RESID 226 (L): -1.977 -0.143 0.744 0.217 3.498 0.174 RESID 227 (V): 1.322 0.237 1.528 1.296 0.116 -0.352 RESID 228 (W): 2.225 -0.358 0.819 1.329 0.398 0.243 RESID 229 (G): 3.703 ----- 0.293 -0.298 ----- 0.588 RESID 230 (A): 3.887 -0.069 0.377 0.533 0.266 0.250 RESID 231 (S): -2.728 -0.076 0.252 -0.108 2.343 0.365 RESID 232 (K): -5.779 -0.145 -0.252 0.086 0.520 0.351 RESID 233 (L): 0.917 0.092 1.643 -0.452 0.017 -0.062 RESID 234 (V): -0.067 0.125 -0.309 0.097 1.974 -0.196 RESID 235 (P): ----- 0.275 0.520 0.482 0.804 ----- RESID 236 (V): -4.028 -0.029 -0.715 -0.498 -0.043 0.204 RESID 237 (G): 2.865 ----- 1.495 0.958 ----- 0.422 RESID 238 (Y): ----- -0.323 -0.109 0.824 -1.194 ----- RESID 239 (G): -3.362 ----- 0.850 0.344 ----- 0.175 RESID 240 (I): -4.943 -0.071 0.674 -0.829 0.443 -0.455 RESID 241 (R): 0.652 -0.072 -1.128 0.185 -0.993 0.367 RESID 242 (K): -5.046 0.194 -0.046 -0.967 -0.712 -0.285 RESID 243 (L): -1.190 -0.273 -0.617 0.780 0.688 -0.295 RESID 244 (Q): 1.478 0.833 0.672 0.093 1.795 0.185 RESID 245 (I): -1.688 0.190 -1.812 0.330 0.575 0.153 RESID 246 (Q): -0.899 0.121 0.667 0.304 -0.318 -0.742 RESID 247 (C): -6.693 -0.443 -0.850 1.077 1.492 -0.022 RESID 248 (V): -4.821 -0.095 1.019 -0.343 1.677 -0.603 RESID 249 (V): -4.354 0.441 0.543 -1.369 0.925 -0.057 RESID 250 (E): ----- -0.178 0.131 -0.320 -0.775 ----- RESID 251 (D): 2.093 -0.109 0.176 -0.262 0.020 -0.621 RESID 252 (D): -2.214 -0.240 -0.107 -0.124 -0.745 0.712 RESID 253 (K): -0.652 -0.091 0.145 1.194 0.794 0.049 RESID 254 (V): 0.118 -0.024 -1.771 1.105 1.004 -0.496 RESID 255 (G): -0.269 ----- -0.724 -0.480 ----- -1.026 RESID 256 (T): -0.998 -0.371 -0.861 1.288 -1.438 0.054 RESID 257 (D): -1.147 -0.023 -0.057 -0.671 -0.978 -0.114 RESID 258 (L): 4.757 0.130 -0.516 -0.525 1.058 0.144 RESID 259 (L): 0.572 -0.260 -0.283 0.024 1.525 0.038 RESID 260 (E): -3.003 -0.226 0.174 1.217 0.438 -0.538 RESID 261 (E): 0.374 -0.164 -0.168 0.335 0.033 0.217 RESID 262 (E): -2.922 0.230 -0.262 -0.060 0.399 0.520 RESID 263 (I): -0.104 0.038 -0.079 0.510 1.229 0.115 RESID 264 (T): -2.513 -0.563 0.155 0.706 0.101 0.504 RESID 265 (K): -1.585 -0.080 -0.043 -0.163 -0.661 -0.266 RESID 266 (F): 2.966 0.451 -0.195 -0.967 -2.382 -0.693 RESID 267 (E): 2.465 0.231 -1.117 -0.404 1.913 -0.062 RESID 268 (E): 1.712 -0.014 -1.145 0.079 -0.127 1.560 RESID 269 (H): -2.177 0.268 -1.364 -0.291 3.068 -0.752 RESID 270 (V): -2.992 -0.696 -2.540 0.537 1.407 0.228 RESID 271 (Q): -1.797 -0.447 0.260 -0.779 -0.627 -0.288 RESID 272 (S): -4.917 -0.203 -1.050 0.837 -1.098 -0.297 RESID 273 (V): -6.259 0.504 -1.984 -1.164 2.922 -0.014 RESID 274 (D): -4.264 0.162 -0.087 -0.253 0.368 0.199 RESID 275 (I): 0.891 -0.316 -0.736 1.570 -0.273 0.246 RESID 276 (A): 2.114 0.025 1.102 0.112 -0.771 0.000 RESID 277 (A): 1.411 -0.027 0.573 1.000 0.704 0.485 RESID 278 (F): -0.191 0.242 0.138 0.149 0.010 -0.211 RESID 279 (N): -4.020 -0.013 -0.654 0.111 1.370 0.013 RESID 280 (K): -1.564 0.258 0.278 -0.201 -0.042 -0.022 DATA CS_STAT_INFO N RMS: 2.581 ppm Count: 125 Average Difference: 0.187 +/- 2.584 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 138 Average Difference: 0.015 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.903 ppm Count: 131 Average Difference: 0.002 +/- 0.906 ppm DATA CS_STAT_INFO CA RMS: 0.916 ppm Count: 131 Average Difference: -0.103 +/- 0.913 ppm DATA CS_STAT_INFO CB RMS: 1.240 ppm Count: 124 Average Difference: -0.279 +/- 1.214 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 125 Average Difference: -0.016 +/- 0.431 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.487 4.487 4.416 0.071 RESID 150 (P): C 177.579 177.579 177.094 0.485 RESID 150 (P): CA 63.584 63.584 63.541 0.043 RESID 150 (P): CB 32.169 32.169 31.302 0.867 RESID 151 (G): N 111.196 111.196 113.767 -2.571 RESID 151 (G): C 174.909 174.909 173.935 0.974 RESID 151 (G): CA 45.352 45.352 45.343 0.009 RESID 151 (G): H 8.773 8.773 8.551 0.222 RESID 152 (S): N 115.921 115.921 116.543 -0.622 RESID 152 (S): HA 4.517 4.517 4.601 -0.084 RESID 152 (S): C 174.334 174.334 173.549 0.785 RESID 152 (S): CA 58.311 58.311 57.695 0.616 RESID 152 (S): CB 64.010 64.010 65.585 -1.575 RESID 152 (S): H 8.244 8.244 7.876 0.368 RESID 153 (E): N 122.697 122.697 122.853 -0.156 RESID 153 (E): HA 4.322 4.322 4.168 0.153 RESID 153 (E): C 176.551 176.551 175.402 1.149 RESID 153 (E): CA 57.108 57.108 57.010 0.098 RESID 153 (E): CB 29.866 29.866 29.978 -0.112 RESID 153 (E): H 8.722 8.722 8.526 0.196 RESID 154 (D): N 120.310 120.310 121.823 -1.513 RESID 154 (D): HA 4.592 4.592 4.483 0.109 RESID 154 (D): C 176.081 176.081 176.023 0.058 RESID 154 (D): CA 54.642 54.642 55.039 -0.397 RESID 154 (D): CB 41.253 41.253 41.262 -0.009 RESID 154 (D): H 8.261 8.261 8.290 -0.029 RESID 155 (D): N 120.450 120.450 119.391 1.059 RESID 155 (D): HA 4.593 4.593 4.429 0.164 RESID 155 (D): C 176.088 176.088 175.446 0.642 RESID 155 (D): CA 54.520 54.520 55.711 -1.191 RESID 155 (D): CB 41.095 41.095 40.871 0.224 RESID 155 (D): H 8.160 8.160 8.133 0.027 RESID 156 (D): N 120.662 120.662 123.824 -3.162 RESID 156 (D): HA 4.596 4.596 4.615 -0.019 RESID 156 (D): C 176.305 176.305 175.174 1.131 RESID 156 (D): CA 54.566 54.566 53.304 1.262 RESID 156 (D): CB 41.200 41.200 42.223 -1.023 RESID 156 (D): H 8.282 8.282 8.295 -0.013 RESID 157 (I): N 120.543 120.543 122.788 -2.245 RESID 157 (I): HA 4.097 4.097 4.252 -0.155 RESID 157 (I): C 175.969 175.969 175.600 0.369 RESID 157 (I): CA 61.583 61.583 60.444 1.139 RESID 157 (I): CB 39.023 39.023 38.087 0.935 RESID 157 (I): H 7.922 7.922 8.213 -0.291 RESID 158 (D): N 123.990 123.990 126.129 -2.139 RESID 158 (D): HA 4.595 4.595 4.386 0.209 RESID 158 (D): C 176.416 176.416 176.332 0.084 RESID 158 (D): CA 54.353 54.353 53.568 0.785 RESID 158 (D): CB 41.060 41.060 41.725 -0.665 RESID 158 (D): H 8.370 8.370 8.433 -0.063 RESID 159 (L): N 123.071 123.071 123.988 -0.917 RESID 159 (L): HA 4.192 4.192 4.036 0.156 RESID 159 (L): C 177.491 177.491 175.657 1.834 RESID 159 (L): CA 55.597 55.597 53.965 1.632 RESID 159 (L): CB 41.930 41.930 39.169 2.761 RESID 159 (L): H 8.100 8.100 8.476 -0.376 RESID 160 (F): N 119.602 119.602 117.717 1.885 RESID 160 (F): HA 4.624 4.624 4.144 0.480 RESID 160 (F): C 176.573 176.573 175.483 1.090 RESID 160 (F): CA 58.000 58.000 58.548 -0.548 RESID 160 (F): CB 39.456 39.456 36.877 2.579 RESID 160 (F): H 8.203 8.203 7.682 0.521 RESID 161 (G): N 110.253 110.253 110.030 0.223 RESID 161 (G): C 174.200 174.200 174.457 -0.257 RESID 161 (G): CA 45.527 45.527 44.842 0.685 RESID 161 (G): H 8.252 8.252 8.346 -0.094 RESID 162 (S): N 115.670 115.670 118.963 -3.293 RESID 162 (S): HA 4.517 4.517 4.539 -0.022 RESID 162 (S): C 174.334 174.334 174.343 -0.009 RESID 162 (S): CA 58.337 58.337 57.774 0.563 RESID 162 (S): CB 64.000 64.000 63.354 0.646 RESID 162 (S): H 8.264 8.264 8.413 -0.149 RESID 163 (D): N 122.200 122.200 125.375 -3.175 RESID 163 (D): HA 4.647 4.647 4.656 -0.009 RESID 163 (D): C 176.013 176.013 174.974 1.039 RESID 163 (D): CA 54.519 54.519 54.281 0.238 RESID 163 (D): CB 41.059 41.059 41.813 -0.754 RESID 163 (D): H 8.506 8.506 8.555 -0.049 RESID 164 (N): N 118.818 118.818 119.958 -1.140 RESID 164 (N): HA 4.716 4.716 4.646 0.070 RESID 164 (N): C 175.342 175.342 173.775 1.567 RESID 164 (N): CA 53.462 53.462 52.541 0.921 RESID 164 (N): CB 39.187 39.187 39.568 -0.381 RESID 164 (N): H 8.341 8.341 8.254 0.087 RESID 165 (E): N 121.575 121.575 118.185 3.390 RESID 165 (E): HA 4.270 4.270 4.142 0.128 RESID 165 (E): C 176.842 176.842 175.340 1.502 RESID 165 (E): CA 57.136 57.136 56.704 0.432 RESID 165 (E): CB 30.211 30.211 29.330 0.881 RESID 165 (E): H 8.458 8.458 8.535 -0.077 RESID 166 (E): N 121.335 121.335 121.828 -0.493 RESID 166 (E): HA 4.256 4.256 4.331 -0.075 RESID 166 (E): C 176.842 176.842 176.148 0.694 RESID 166 (E): CA 57.100 57.100 55.432 1.668 RESID 166 (E): CB 30.236 30.236 30.595 -0.359 RESID 166 (E): H 8.410 8.410 8.179 0.231 RESID 167 (E): N 122.117 122.117 120.093 2.024 RESID 167 (E): HA 4.227 4.227 4.418 -0.191 RESID 167 (E): C 176.573 176.573 175.371 1.202 RESID 167 (E): CA 57.020 57.020 55.479 1.541 RESID 167 (E): CB 30.528 30.528 30.158 0.370 RESID 167 (E): H 8.354 8.354 8.455 -0.101 RESID 168 (D): N 122.036 122.036 126.520 -4.484 RESID 168 (D): HA 4.628 4.628 4.685 -0.057 RESID 168 (D): C 176.800 176.800 177.103 -0.303 RESID 168 (D): CA 54.520 54.520 54.020 0.500 RESID 168 (D): CB 41.418 41.418 42.196 -0.778 RESID 168 (D): H 8.383 8.383 8.541 -0.158 RESID 169 (K): N 123.209 123.209 126.496 -3.287 RESID 169 (K): HA 4.146 4.146 3.969 0.177 RESID 169 (K): C 178.320 178.320 178.138 0.182 RESID 169 (K): CA 58.378 58.378 59.663 -1.286 RESID 169 (K): CB 32.556 32.556 32.598 -0.042 RESID 169 (K): H 8.409 8.409 8.744 -0.335 RESID 170 (E): N 120.540 120.540 120.624 -0.084 RESID 170 (E): HA 4.152 4.152 3.971 0.181 RESID 170 (E): C 178.163 178.163 178.434 -0.271 RESID 170 (E): CA 58.318 58.318 59.243 -0.925 RESID 170 (E): CB 29.525 29.525 29.097 0.428 RESID 170 (E): H 8.351 8.351 8.236 0.115 RESID 171 (A): N 123.622 123.622 120.493 3.129 RESID 171 (A): HA 4.165 4.165 4.170 -0.005 RESID 171 (A): C 180.021 180.021 179.705 0.316 RESID 171 (A): CA 54.356 54.356 54.952 -0.596 RESID 171 (A): CB 18.497 18.497 18.100 0.397 RESID 171 (A): H 8.124 8.124 9.134 -1.010 RESID 172 (A): N 121.918 121.918 121.505 0.413 RESID 172 (A): HA 4.105 4.105 4.024 0.081 RESID 172 (A): C 179.820 179.820 179.671 0.149 RESID 172 (A): CA 54.824 54.824 54.831 -0.007 RESID 172 (A): CB 18.568 18.568 18.611 -0.043 RESID 172 (A): H 8.252 8.252 7.648 0.604 RESID 173 (Q): N 118.383 118.383 118.842 -0.459 RESID 173 (Q): HA 4.152 4.152 4.075 0.077 RESID 173 (Q): C 178.230 178.230 178.631 -0.401 RESID 173 (Q): CA 58.251 58.251 58.843 -0.592 RESID 173 (Q): CB 28.396 28.396 28.847 -0.451 RESID 173 (Q): H 8.105 8.105 8.210 -0.105 RESID 174 (L): N 121.050 121.050 119.917 1.133 RESID 174 (L): HA 4.204 4.204 3.957 0.247 RESID 174 (L): C 179.014 179.014 178.860 0.154 RESID 174 (L): CA 57.313 57.313 58.566 -1.253 RESID 174 (L): CB 41.732 41.732 41.591 0.141 RESID 174 (L): H 7.919 7.919 8.725 -0.806 RESID 175 (R): N 120.404 120.404 118.368 2.036 RESID 175 (R): HA 4.051 4.051 4.090 -0.039 RESID 175 (R): C 178.163 178.163 178.523 -0.360 RESID 175 (R): CA 59.182 59.182 58.909 0.273 RESID 175 (R): CB 30.196 30.196 29.652 0.543 RESID 175 (R): H 8.017 8.017 8.209 -0.192 RESID 176 (E): N 119.151 119.151 120.780 -1.629 RESID 176 (E): HA 4.065 4.065 4.043 0.022 RESID 176 (E): C 178.828 178.828 178.771 0.057 RESID 176 (E): CA 58.803 58.803 59.310 -0.507 RESID 176 (E): CB 29.940 29.940 29.300 0.640 RESID 176 (E): H 8.144 8.144 8.009 0.135 RESID 177 (E): N 120.445 120.445 119.405 1.040 RESID 177 (E): HA 4.139 4.139 4.006 0.133 RESID 177 (E): C 178.566 178.566 179.047 -0.481 RESID 177 (E): CA 58.903 58.903 59.251 -0.348 RESID 177 (E): CB 29.559 29.559 29.540 0.019 RESID 177 (E): H 8.156 8.156 8.531 -0.376 RESID 178 (R): N 120.130 120.130 120.535 -0.405 RESID 178 (R): HA 4.126 4.126 4.085 0.041 RESID 178 (R): C 178.656 178.656 178.903 -0.247 RESID 178 (R): CA 58.903 58.903 59.481 -0.578 RESID 178 (R): CB 29.559 29.559 30.131 -0.572 RESID 178 (R): H 8.158 8.158 7.959 0.199 RESID 179 (L): N 120.150 120.150 118.532 1.618 RESID 179 (L): HA 4.193 4.193 4.138 0.055 RESID 179 (L): C 179.350 179.350 179.025 0.325 RESID 179 (L): CA 57.361 57.361 57.675 -0.314 RESID 179 (L): CB 41.831 41.831 41.748 0.083 RESID 179 (L): H 8.077 8.077 8.013 0.064 RESID 180 (R): N 120.794 120.794 119.443 1.351 RESID 180 (R): HA 4.164 4.164 4.070 0.094 RESID 180 (R): C 178.202 178.202 179.154 -0.952 RESID 180 (R): CA 58.243 58.243 59.826 -1.583 RESID 180 (R): CB 30.176 30.176 30.127 0.049 RESID 180 (R): H 8.013 8.013 8.309 -0.296 RESID 181 (Q): N 119.140 119.140 118.827 0.313 RESID 181 (Q): HA 4.149 4.149 4.094 0.055 RESID 181 (Q): C 177.603 177.603 178.280 -0.677 RESID 181 (Q): CA 57.776 57.776 58.638 -0.862 RESID 181 (Q): CB 29.926 29.926 28.710 1.216 RESID 181 (Q): H 8.143 8.143 8.567 -0.424 RESID 182 (Y): N 120.122 120.122 122.299 -2.177 RESID 182 (Y): HA 4.432 4.432 4.030 0.402 RESID 182 (Y): C 176.839 176.839 176.607 0.232 RESID 182 (Y): CA 59.567 59.567 61.802 -2.235 RESID 182 (Y): CB 38.411 38.411 38.393 0.018 RESID 182 (Y): H 8.099 8.099 7.904 0.195 RESID 183 (A): N 123.102 123.102 119.465 3.637 RESID 183 (A): HA 4.145 4.145 4.088 0.057 RESID 183 (A): C 179.059 179.059 179.186 -0.127 RESID 183 (A): CA 53.922 53.922 54.658 -0.736 RESID 183 (A): CB 18.804 18.804 18.266 0.538 RESID 183 (A): H 8.037 8.037 8.068 -0.031 RESID 184 (E): N 119.151 119.151 117.116 2.035 RESID 184 (E): HA 4.136 4.136 4.208 -0.072 RESID 184 (E): C 177.626 177.626 178.207 -0.581 RESID 184 (E): CA 57.818 57.818 57.792 0.026 RESID 184 (E): CB 30.045 30.045 30.261 -0.216 RESID 184 (E): H 8.142 8.142 7.707 0.435 RESID 185 (K): N 120.890 120.890 118.159 2.731 RESID 185 (K): HA 4.171 4.171 4.358 -0.187 RESID 185 (K): C 177.470 177.470 178.066 -0.596 RESID 185 (K): CA 58.602 58.602 57.223 1.379 RESID 185 (K): CB 32.826 32.826 33.065 -0.239 RESID 185 (K): H 8.017 8.017 8.154 -0.137 RESID 186 (K): N 120.890 120.890 117.160 3.730 RESID 186 (K): HA 4.191 4.191 4.226 -0.035 RESID 186 (K): C 176.653 176.653 176.963 -0.310 RESID 186 (K): CA 57.625 57.625 56.558 1.067 RESID 186 (K): CB 32.767 32.767 33.356 -0.589 RESID 186 (K): H 8.018 8.018 7.600 0.418 RESID 187 (A): N 123.740 123.740 122.476 1.264 RESID 187 (A): HA 4.257 4.257 4.010 0.247 RESID 187 (A): C 177.670 177.670 176.570 1.100 RESID 187 (A): CA 52.582 52.582 52.666 -0.084 RESID 187 (A): CB 19.211 19.211 18.736 0.475 RESID 187 (A): H 7.979 7.979 7.670 0.309 RESID 188 (K): N 120.535 120.535 123.948 -3.413 RESID 188 (K): HA 4.283 4.283 4.223 0.060 RESID 188 (K): C 176.390 176.390 176.563 -0.173 RESID 188 (K): CA 56.275 56.275 56.995 -0.720 RESID 188 (K): CB 33.110 33.110 32.907 0.203 RESID 188 (K): H 8.086 8.086 8.571 -0.485 RESID 189 (K): N 124.424 124.424 121.290 3.134 RESID 189 (K): HA 4.582 4.582 4.710 -0.128 RESID 189 (K): C 174.468 174.468 174.135 0.333 RESID 189 (K): CA 54.310 54.310 53.725 0.585 RESID 189 (K): CB 32.637 32.637 32.781 -0.144 RESID 189 (K): H 8.273 8.273 7.929 0.344 RESID 190 (P): HA 4.391 4.391 4.443 -0.052 RESID 190 (P): C 176.462 176.462 175.843 0.619 RESID 190 (P): CA 63.020 63.020 63.071 -0.051 RESID 190 (P): CB 32.070 32.070 31.391 0.679 RESID 191 (A): N 124.610 124.610 127.501 -2.891 RESID 191 (A): HA 4.287 4.287 4.345 -0.058 RESID 191 (A): C 177.538 177.538 176.629 0.909 RESID 191 (A): CA 52.358 52.358 52.212 0.146 RESID 191 (A): CB 19.169 19.169 19.120 0.049 RESID 191 (A): H 8.379 8.379 8.645 -0.266 RESID 192 (L): N 122.190 122.190 118.776 3.414 RESID 192 (L): HA 4.370 4.370 4.110 0.260 RESID 192 (L): C 176.946 176.946 175.814 1.132 RESID 192 (L): CA 54.925 54.925 54.800 0.125 RESID 192 (L): CB 42.356 42.356 41.997 0.359 RESID 192 (L): H 8.213 8.213 7.710 0.503 RESID 193 (V): N 122.217 122.217 121.474 0.743 RESID 193 (V): HA 4.118 4.118 4.256 -0.138 RESID 193 (V): C 175.141 175.141 175.979 -0.838 RESID 193 (V): CA 61.616 61.616 61.794 -0.178 RESID 193 (V): CB 33.329 33.329 32.326 1.003 RESID 193 (V): H 8.098 8.098 8.210 -0.112 RESID 194 (A): N 129.928 129.928 131.271 -1.343 RESID 194 (A): HA 4.387 4.387 4.680 -0.293 RESID 194 (A): C 177.149 177.149 175.553 1.596 RESID 194 (A): CA 52.611 52.611 51.306 1.305 RESID 194 (A): CB 19.156 19.156 20.689 -1.533 RESID 194 (A): H 8.462 8.462 9.370 -0.908 RESID 195 (K): N 123.735 123.735 121.276 2.459 RESID 195 (K): HA 5.477 5.477 5.381 0.096 RESID 195 (K): C 176.417 176.417 175.613 0.804 RESID 195 (K): CA 55.436 55.436 54.992 0.444 RESID 195 (K): CB 37.688 37.688 36.732 0.956 RESID 195 (K): H 8.657 8.657 8.405 0.252 RESID 196 (S): N 115.838 115.838 117.597 -1.759 RESID 196 (S): HA 5.108 5.108 4.738 0.370 RESID 196 (S): C 171.888 171.888 172.510 -0.622 RESID 196 (S): CA 58.247 58.247 57.677 0.570 RESID 196 (S): CB 65.725 65.725 66.251 -0.526 RESID 196 (S): H 8.857 8.857 8.926 -0.069 RESID 197 (S): N 118.057 118.057 119.517 -1.460 RESID 197 (S): HA 5.223 5.223 5.276 -0.053 RESID 197 (S): C 174.114 174.114 172.971 1.143 RESID 197 (S): CA 55.994 55.994 56.757 -0.763 RESID 197 (S): CB 64.110 64.110 63.902 0.208 RESID 197 (S): H 9.135 9.135 8.875 0.260 RESID 198 (I): N 127.665 127.665 127.791 -0.126 RESID 198 (I): HA 4.741 4.741 4.639 0.102 RESID 198 (I): C 173.818 173.818 175.004 -1.186 RESID 198 (I): CA 60.480 60.480 59.875 0.605 RESID 198 (I): CB 40.878 40.878 39.888 0.990 RESID 198 (I): H 9.031 9.031 9.269 -0.238 RESID 199 (L): N 128.945 128.945 128.449 0.496 RESID 199 (L): HA 5.026 5.026 5.183 -0.157 RESID 199 (L): C 175.234 175.234 175.740 -0.506 RESID 199 (L): CA 53.514 53.514 54.059 -0.545 RESID 199 (L): CB 45.520 45.520 42.689 2.831 RESID 199 (L): H 8.752 8.752 9.132 -0.380 RESID 200 (L): N 127.146 127.146 124.927 2.219 RESID 200 (L): HA 5.038 5.038 5.083 -0.045 RESID 200 (L): C 174.581 174.581 175.395 -0.814 RESID 200 (L): CA 54.232 54.232 53.783 0.449 RESID 200 (L): CB 44.702 44.702 45.337 -0.635 RESID 200 (L): H 9.350 9.350 8.880 0.470 RESID 201 (D): N 121.528 121.528 121.449 0.079 RESID 201 (D): HA 5.514 5.514 5.240 0.274 RESID 201 (D): C 175.779 175.779 175.925 -0.146 RESID 201 (D): CA 52.503 52.503 52.633 -0.130 RESID 201 (D): CB 43.726 43.726 41.815 1.911 RESID 201 (D): H 8.972 8.972 9.176 -0.204 RESID 202 (V): N 125.557 125.557 124.721 0.836 RESID 202 (V): HA 4.536 4.536 4.096 0.440 RESID 202 (V): C 174.736 174.736 174.626 0.110 RESID 202 (V): CA 61.286 61.286 62.489 -1.203 RESID 202 (V): CB 32.529 32.529 31.535 0.994 RESID 202 (V): H 9.815 9.815 9.151 0.664 RESID 203 (K): N 128.321 128.321 129.077 -0.756 RESID 203 (K): HA 4.818 4.818 4.838 -0.020 RESID 203 (K): C 174.191 174.191 174.160 0.031 RESID 203 (K): CA 53.757 53.757 52.429 1.328 RESID 203 (K): CB 32.670 32.670 35.500 -2.830 RESID 203 (K): H 8.752 8.752 8.006 0.746 RESID 204 (P): HA 5.454 5.454 4.925 0.529 RESID 204 (P): C 176.677 176.677 176.893 -0.216 RESID 204 (P): CA 61.390 61.390 62.434 -1.044 RESID 204 (P): CB 33.920 33.920 32.574 1.346 RESID 205 (W): N 117.327 117.327 121.807 -4.480 RESID 205 (W): HA 4.269 4.269 4.444 -0.175 RESID 205 (W): C 176.697 176.697 176.722 -0.025 RESID 205 (W): CA 60.695 60.695 59.391 1.304 RESID 205 (W): CB 30.586 30.586 30.016 0.570 RESID 205 (W): H 6.870 6.870 8.690 -1.820 RESID 206 (D): N 113.231 113.231 116.885 -3.654 RESID 206 (D): HA 4.605 4.605 4.935 -0.330 RESID 206 (D): C 175.608 175.608 176.390 -0.782 RESID 206 (D): CA 54.141 54.141 53.223 0.918 RESID 206 (D): CB 41.312 41.312 43.446 -2.134 RESID 206 (D): H 8.165 8.165 8.191 -0.026 RESID 207 (D): N 115.430 115.430 119.781 -4.351 RESID 207 (D): HA 4.351 4.351 4.407 -0.056 RESID 207 (D): C 176.230 176.230 177.106 -0.876 RESID 207 (D): CA 55.425 55.425 57.232 -1.807 RESID 207 (D): CB 40.016 40.016 40.898 -0.882 RESID 207 (D): H 8.868 8.868 8.845 0.023 RESID 208 (E): N 120.067 120.067 116.793 3.274 RESID 208 (E): HA 4.442 4.442 4.417 0.025 RESID 208 (E): C 177.522 177.522 175.880 1.642 RESID 208 (E): CA 55.984 55.984 55.906 0.078 RESID 208 (E): CB 30.494 30.494 29.539 0.955 RESID 208 (E): H 8.776 8.776 8.242 0.534 RESID 209 (T): N 120.588 120.588 118.206 2.382 RESID 209 (T): HA 4.169 4.169 4.350 -0.181 RESID 209 (T): C 174.207 174.207 173.624 0.583 RESID 209 (T): CA 64.722 64.722 63.090 1.632 RESID 209 (T): CB 70.012 70.012 69.520 0.492 RESID 209 (T): H 7.725 7.725 7.564 0.161 RESID 210 (D): N 127.978 127.978 127.231 0.747 RESID 210 (D): HA 4.579 4.579 4.566 0.013 RESID 210 (D): C 176.339 176.339 176.942 -0.603 RESID 210 (D): CA 54.042 54.042 54.441 -0.398 RESID 210 (D): CB 40.894 40.894 41.755 -0.861 RESID 210 (D): H 9.262 9.262 8.725 0.537 RESID 211 (M): N 125.896 125.896 127.159 -1.263 RESID 211 (M): HA 4.590 4.590 4.109 0.481 RESID 211 (M): C 180.433 180.433 176.806 3.627 RESID 211 (M): CA 55.460 55.460 58.787 -3.327 RESID 211 (M): CB 29.162 29.162 32.469 -3.307 RESID 211 (M): H 8.858 8.858 8.694 0.164 RESID 212 (A): N 126.374 126.374 120.415 5.959 RESID 212 (A): HA 4.276 4.276 4.019 0.257 RESID 212 (A): C 181.102 181.102 179.368 1.734 RESID 212 (A): CA 55.227 55.227 54.604 0.623 RESID 212 (A): CB 17.521 17.521 18.373 -0.852 RESID 212 (A): H 8.366 8.366 8.195 0.171 RESID 213 (Q): N 121.014 121.014 117.986 3.028 RESID 213 (Q): HA 3.923 3.923 3.998 -0.075 RESID 213 (Q): C 178.114 178.114 178.033 0.081 RESID 213 (Q): CA 58.183 58.183 58.240 -0.057 RESID 213 (Q): CB 28.279 28.279 28.028 0.251 RESID 213 (Q): H 7.855 7.855 8.815 -0.960 RESID 214 (L): N 121.166 121.166 122.001 -0.835 RESID 214 (L): HA 3.345 3.345 3.953 -0.608 RESID 214 (L): C 178.005 178.005 179.019 -1.014 RESID 214 (L): CA 60.252 60.252 58.361 1.891 RESID 214 (L): CB 42.517 42.517 41.750 0.767 RESID 214 (L): H 8.192 8.192 7.488 0.704 RESID 215 (E): N 118.687 118.687 117.799 0.888 RESID 215 (E): HA 3.324 3.324 3.961 -0.637 RESID 215 (E): C 176.604 176.604 178.369 -1.765 RESID 215 (E): CA 60.127 60.127 58.928 1.199 RESID 215 (E): CB 28.297 28.297 29.092 -0.795 RESID 215 (E): H 7.902 7.902 7.918 -0.016 RESID 216 (A): N 120.792 120.792 123.335 -2.543 RESID 216 (A): HA 3.821 3.821 3.915 -0.094 RESID 216 (A): C 181.102 181.102 179.694 1.408 RESID 216 (A): CA 54.941 54.941 54.944 -0.003 RESID 216 (A): CB 17.449 17.449 18.002 -0.553 RESID 216 (A): H 7.763 7.763 7.905 -0.142 RESID 217 (C): N 116.592 116.592 117.661 -1.069 RESID 217 (C): HA 3.433 3.433 3.721 -0.288 RESID 217 (C): C 177.522 177.522 177.240 0.282 RESID 217 (C): CA 63.830 63.830 62.539 1.291 RESID 217 (C): CB 24.440 24.440 25.357 -0.917 RESID 217 (C): H 8.002 8.002 8.081 -0.079 RESID 218 (V): N 121.495 121.495 120.204 1.291 RESID 218 (V): HA 3.171 3.171 3.970 -0.799 RESID 218 (V): C 175.732 175.732 178.148 -2.416 RESID 218 (V): CA 67.517 67.517 66.556 0.961 RESID 218 (V): CB 31.103 31.103 31.381 -0.278 RESID 218 (V): H 7.537 7.537 7.371 0.166 RESID 219 (R): N 112.233 112.233 116.383 -4.150 RESID 219 (R): HA 2.754 2.754 2.994 -0.240 RESID 219 (R): C 176.308 176.308 176.533 -0.225 RESID 219 (R): CA 58.195 58.195 57.169 1.026 RESID 219 (R): CB 29.262 29.262 29.472 -0.210 RESID 219 (R): H 7.839 7.839 7.608 0.231 RESID 220 (S): N 114.342 114.342 113.285 1.057 RESID 220 (S): HA 4.347 4.347 4.435 -0.088 RESID 220 (S): C 174.752 174.752 174.267 0.485 RESID 220 (S): CA 59.704 59.704 58.812 0.892 RESID 220 (S): CB 63.381 63.381 63.797 -0.416 RESID 220 (S): H 7.469 7.469 7.478 -0.009 RESID 221 (I): N 125.718 125.718 124.394 1.324 RESID 221 (I): HA 4.038 4.038 4.118 -0.080 RESID 221 (I): C 175.405 175.405 175.275 0.130 RESID 221 (I): CA 63.541 63.541 62.315 1.226 RESID 221 (I): CB 38.013 38.013 37.663 0.350 RESID 221 (I): H 7.755 7.755 7.587 0.168 RESID 222 (Q): N 130.962 130.962 129.695 1.267 RESID 222 (Q): HA 4.899 4.899 4.608 0.291 RESID 222 (Q): C 174.549 174.549 173.956 0.593 RESID 222 (Q): CA 54.505 54.505 55.040 -0.535 RESID 222 (Q): CB 30.211 30.211 28.111 2.100 RESID 222 (Q): H 8.553 8.553 8.735 -0.182 RESID 223 (L): N 124.833 124.833 125.737 -0.904 RESID 223 (L): HA 4.599 4.599 4.614 -0.015 RESID 223 (L): C 175.919 175.919 175.394 0.525 RESID 223 (L): CA 53.188 53.188 54.184 -0.996 RESID 223 (L): CB 45.993 45.993 45.967 0.026 RESID 223 (L): H 8.275 8.275 7.786 0.489 RESID 224 (D): N 123.048 123.048 123.173 -0.125 RESID 224 (D): HA 4.354 4.354 4.582 -0.228 RESID 224 (D): C 176.433 176.433 176.864 -0.431 RESID 224 (D): CA 55.873 55.873 55.371 0.502 RESID 224 (D): CB 40.390 40.390 41.427 -1.037 RESID 224 (D): H 8.545 8.545 8.680 -0.135 RESID 225 (G): N 111.619 111.619 111.014 0.605 RESID 225 (G): C 172.261 172.261 173.082 -0.821 RESID 225 (G): CA 45.500 45.500 45.117 0.383 RESID 225 (G): H 8.494 8.494 8.788 -0.294 RESID 226 (L): N 121.051 121.051 122.710 -1.659 RESID 226 (L): HA 4.896 4.896 5.025 -0.129 RESID 226 (L): C 175.483 175.483 174.087 1.396 RESID 226 (L): CA 53.933 53.933 53.545 0.388 RESID 226 (L): CB 45.396 45.396 42.152 3.244 RESID 226 (L): H 7.624 7.624 7.333 0.290 RESID 227 (V): N 127.451 127.451 125.125 2.326 RESID 227 (V): HA 4.372 4.372 4.226 0.146 RESID 227 (V): C 176.433 176.433 174.394 2.039 RESID 227 (V): CA 61.598 61.598 60.187 1.411 RESID 227 (V): CB 34.819 34.819 34.699 0.120 RESID 227 (V): H 8.509 8.509 8.837 -0.328 RESID 228 (W): N 129.260 129.260 124.310 4.950 RESID 228 (W): HA 4.707 4.707 5.263 -0.556 RESID 228 (W): C 177.117 177.117 175.982 1.135 RESID 228 (W): CA 58.314 58.314 55.827 2.487 RESID 228 (W): CB 31.472 31.472 33.626 -2.154 RESID 228 (W): H 8.964 8.964 8.542 0.422 RESID 229 (G): N 114.266 114.266 107.359 6.907 RESID 229 (G): C 173.195 173.195 172.405 0.790 RESID 229 (G): CA 43.825 43.825 44.029 -0.204 RESID 229 (G): H 9.276 9.276 8.873 0.403 RESID 230 (A): N 126.413 126.413 122.494 3.919 RESID 230 (A): HA 4.461 4.461 4.566 -0.105 RESID 230 (A): C 176.697 176.697 176.531 0.166 RESID 230 (A): CA 52.641 52.641 51.672 0.969 RESID 230 (A): CB 20.193 20.193 20.055 0.138 RESID 230 (A): H 8.529 8.529 8.370 0.159 RESID 231 (S): N 112.657 112.657 115.831 -3.174 RESID 231 (S): HA 5.635 5.635 5.404 0.231 RESID 231 (S): C 173.615 173.615 173.779 -0.164 RESID 231 (S): CA 56.365 56.365 57.205 -0.840 RESID 231 (S): CB 67.268 67.268 64.961 2.307 RESID 231 (S): H 8.749 8.749 8.442 0.307 RESID 232 (K): N 117.242 117.242 123.243 -6.001 RESID 232 (K): HA 4.560 4.560 4.727 -0.167 RESID 232 (K): C 173.989 173.989 174.414 -0.425 RESID 232 (K): CA 55.400 55.400 55.253 0.147 RESID 232 (K): CB 36.194 36.194 35.251 0.944 RESID 232 (K): H 8.878 8.878 8.913 -0.035 RESID 233 (L): N 121.600 121.600 120.960 0.640 RESID 233 (L): HA 5.335 5.335 5.616 -0.281 RESID 233 (L): C 177.491 177.491 175.685 1.806 RESID 233 (L): CA 53.444 53.444 53.230 0.214 RESID 233 (L): CB 42.834 42.834 43.710 -0.876 RESID 233 (L): H 8.563 8.563 8.634 -0.071 RESID 234 (V): N 124.838 124.838 122.574 2.264 RESID 234 (V): HA 4.645 4.645 4.612 0.033 RESID 234 (V): C 173.901 173.901 173.880 0.021 RESID 234 (V): CA 59.264 59.264 58.738 0.526 RESID 234 (V): CB 35.101 35.101 34.959 0.142 RESID 234 (V): H 8.943 8.943 8.990 -0.047 RESID 235 (P): HA 4.643 4.643 4.486 0.157 RESID 235 (P): C 177.132 177.132 176.419 0.713 RESID 235 (P): CA 63.699 63.699 63.229 0.470 RESID 235 (P): CB 32.533 32.533 31.948 0.585 RESID 236 (V): N 118.154 118.154 119.610 -1.456 RESID 236 (V): HA 4.445 4.445 4.400 0.045 RESID 236 (V): C 175.577 175.577 175.620 -0.043 RESID 236 (V): CA 61.591 61.591 61.350 0.241 RESID 236 (V): CB 32.572 32.572 33.037 -0.465 RESID 236 (V): H 8.542 8.542 8.724 -0.182 RESID 237 (G): N 110.140 110.140 108.420 1.720 RESID 237 (G): C 174.020 174.020 172.174 1.846 RESID 237 (G): CA 45.031 45.031 45.533 -0.502 RESID 237 (G): H 7.768 7.768 7.377 0.391 RESID 238 (Y): HA 4.225 4.225 4.581 -0.356 RESID 238 (Y): C 176.091 176.091 176.299 -0.208 RESID 238 (Y): CA 59.020 59.020 57.699 1.321 RESID 238 (Y): CB 35.844 35.844 37.522 -1.678 RESID 239 (G): N 107.953 107.953 112.834 -4.881 RESID 239 (G): C 173.911 173.911 173.149 0.762 RESID 239 (G): CA 45.713 45.713 44.825 0.888 RESID 239 (G): H 8.384 8.384 8.067 0.317 RESID 240 (I): N 120.226 120.226 125.391 -5.165 RESID 240 (I): HA 4.164 4.164 3.976 0.188 RESID 240 (I): C 175.701 175.701 174.867 0.834 RESID 240 (I): CA 60.632 60.632 61.845 -1.213 RESID 240 (I): CB 38.904 38.904 37.555 1.349 RESID 240 (I): H 7.760 7.760 7.987 -0.227 RESID 241 (R): N 126.823 126.823 127.422 -0.599 RESID 241 (R): HA 5.014 5.014 4.873 0.141 RESID 241 (R): C 174.300 174.300 175.101 -0.801 RESID 241 (R): CA 54.670 54.670 54.732 -0.062 RESID 241 (R): CB 32.922 32.922 33.434 -0.513 RESID 241 (R): H 8.808 8.808 8.400 0.408 RESID 242 (K): N 115.451 115.451 121.010 -5.559 RESID 242 (K): HA 4.826 4.826 4.576 0.250 RESID 242 (K): C 174.347 174.347 175.047 -0.700 RESID 242 (K): CA 53.377 53.377 54.142 -0.765 RESID 242 (K): CB 34.960 34.960 34.628 0.332 RESID 242 (K): H 8.706 8.706 8.947 -0.241 RESID 243 (L): N 122.960 122.960 124.526 -1.566 RESID 243 (L): HA 4.739 4.739 4.748 -0.009 RESID 243 (L): C 174.347 174.347 175.004 -0.657 RESID 243 (L): CA 54.009 54.009 53.674 0.335 RESID 243 (L): CB 44.167 44.167 42.934 1.233 RESID 243 (L): H 8.622 8.622 8.727 -0.105 RESID 244 (Q): N 129.598 129.598 128.132 1.466 RESID 244 (Q): HA 5.954 5.954 5.230 0.724 RESID 244 (Q): C 174.985 174.985 174.336 0.649 RESID 244 (Q): CA 54.799 54.799 54.628 0.171 RESID 244 (Q): CB 32.411 32.411 30.805 1.606 RESID 244 (Q): H 9.210 9.210 9.189 0.021 RESID 245 (I): N 125.882 125.882 127.591 -1.709 RESID 245 (I): HA 5.099 5.099 4.825 0.274 RESID 245 (I): C 171.419 171.419 173.346 -1.927 RESID 245 (I): CA 59.125 59.125 58.782 0.343 RESID 245 (I): CB 42.751 42.751 42.211 0.540 RESID 245 (I): H 9.487 9.487 9.162 0.325 RESID 246 (Q): N 128.336 128.336 129.165 -0.829 RESID 246 (Q): HA 5.480 5.480 5.060 0.420 RESID 246 (Q): C 175.561 175.561 174.982 0.579 RESID 246 (Q): CA 54.438 54.438 54.617 -0.179 RESID 246 (Q): CB 31.554 31.554 31.017 0.537 RESID 246 (Q): H 8.379 8.379 8.447 -0.068 RESID 247 (C): N 116.801 116.801 124.420 -7.619 RESID 247 (C): HA 5.114 5.114 5.356 -0.242 RESID 247 (C): C 172.075 172.075 172.724 -0.649 RESID 247 (C): CA 56.345 56.345 55.657 0.688 RESID 247 (C): CB 32.050 32.050 30.708 1.342 RESID 247 (C): H 9.249 9.249 9.190 0.059 RESID 248 (V): N 120.600 120.600 124.571 -3.971 RESID 248 (V): HA 5.026 5.026 5.189 -0.163 RESID 248 (V): C 176.256 176.256 175.299 0.957 RESID 248 (V): CA 61.248 61.248 60.584 0.664 RESID 248 (V): CB 34.444 34.444 34.079 0.365 RESID 248 (V): H 8.394 8.394 9.032 -0.638 RESID 249 (V): N 119.250 119.250 122.407 -3.157 RESID 249 (V): HA 5.631 5.631 5.037 0.594 RESID 249 (V): C 175.657 175.657 174.612 1.045 RESID 249 (V): CA 57.398 57.398 58.574 -1.176 RESID 249 (V): CB 35.514 35.514 33.919 1.595 RESID 249 (V): H 8.944 8.944 9.091 -0.147 RESID 250 (E): HA 4.708 4.708 4.614 0.094 RESID 250 (E): C 176.890 176.890 176.428 0.462 RESID 250 (E): CA 55.195 55.195 54.764 0.431 RESID 250 (E): CB 29.683 29.683 30.418 -0.735 RESID 251 (D): N 127.976 127.976 128.669 -0.693 RESID 251 (D): HA 4.309 4.309 4.587 -0.278 RESID 251 (D): C 176.900 176.900 176.772 0.128 RESID 251 (D): CA 57.111 57.111 56.949 0.162 RESID 251 (D): CB 40.816 40.816 40.669 0.147 RESID 251 (D): H 8.357 8.357 8.656 -0.299 RESID 252 (D): N 115.190 115.190 118.371 -3.181 RESID 252 (D): HA 4.405 4.405 4.564 -0.159 RESID 252 (D): C 176.293 176.293 176.558 -0.265 RESID 252 (D): CA 55.525 55.525 56.145 -0.620 RESID 252 (D): CB 40.375 40.375 41.275 -0.900 RESID 252 (D): H 9.054 9.054 8.064 0.990 RESID 253 (K): N 117.202 117.202 117.280 -0.078 RESID 253 (K): HA 4.423 4.423 4.455 -0.032 RESID 253 (K): C 176.510 176.510 176.587 -0.077 RESID 253 (K): CA 58.155 58.155 56.952 1.203 RESID 253 (K): CB 36.643 36.643 35.642 1.000 RESID 253 (K): H 7.920 7.920 7.795 0.125 RESID 254 (V): N 119.558 119.558 120.676 -1.118 RESID 254 (V): HA 4.205 4.205 4.189 0.016 RESID 254 (V): C 173.398 173.398 174.950 -1.552 RESID 254 (V): CA 62.024 62.024 61.053 0.971 RESID 254 (V): CB 35.209 35.209 33.424 1.785 RESID 254 (V): H 7.850 7.850 8.264 -0.414 RESID 255 (G): N 111.966 111.966 112.396 -0.430 RESID 255 (G): C 174.736 174.736 175.121 -0.385 RESID 255 (G): CA 43.332 43.332 43.645 -0.313 RESID 255 (G): H 7.421 7.421 8.499 -1.078 RESID 256 (T): N 111.192 111.192 112.630 -1.438 RESID 256 (T): HA 3.714 3.714 3.969 -0.255 RESID 256 (T): C 174.767 174.767 176.340 -1.573 RESID 256 (T): CA 65.953 65.953 65.180 0.773 RESID 256 (T): CB 67.216 67.216 68.424 -1.208 RESID 256 (T): H 8.683 8.683 8.687 -0.004 RESID 257 (D): N 121.124 121.124 122.015 -0.891 RESID 257 (D): HA 4.351 4.351 4.458 -0.107 RESID 257 (D): C 178.425 178.425 178.440 -0.015 RESID 257 (D): CA 57.268 57.268 57.848 -0.580 RESID 257 (D): CB 39.437 39.437 40.222 -0.785 RESID 257 (D): H 8.517 8.517 8.509 0.008 RESID 258 (L): N 123.141 123.141 118.046 5.095 RESID 258 (L): HA 4.270 4.270 4.141 0.129 RESID 258 (L): C 178.425 178.425 178.761 -0.336 RESID 258 (L): CA 57.470 57.470 57.739 -0.269 RESID 258 (L): CB 41.854 41.854 40.930 0.924 RESID 258 (L): H 7.607 7.607 7.567 0.040 RESID 259 (L): N 117.391 117.391 117.646 -0.255 RESID 259 (L): HA 3.896 3.896 4.151 -0.255 RESID 259 (L): C 178.456 178.456 178.726 -0.270 RESID 259 (L): CA 58.170 58.170 57.912 0.258 RESID 259 (L): CB 42.297 42.297 40.866 1.431 RESID 259 (L): H 7.468 7.468 7.654 -0.186 RESID 260 (E): N 116.897 116.897 120.703 -3.806 RESID 260 (E): HA 3.723 3.723 3.856 -0.133 RESID 260 (E): C 179.172 179.172 179.075 0.097 RESID 260 (E): CA 61.116 61.116 59.758 1.358 RESID 260 (E): CB 29.643 29.643 29.179 0.464 RESID 260 (E): H 8.263 8.263 8.693 -0.430 RESID 261 (E): N 120.890 120.890 120.084 0.806 RESID 261 (E): HA 3.897 3.897 4.001 -0.104 RESID 261 (E): C 178.773 178.773 178.917 -0.144 RESID 261 (E): CA 59.584 59.584 58.954 0.630 RESID 261 (E): CB 29.851 29.851 29.254 0.597 RESID 261 (E): H 8.040 8.040 8.061 -0.021 RESID 262 (E): N 116.104 116.104 118.693 -2.589 RESID 262 (E): HA 4.046 4.046 3.771 0.275 RESID 262 (E): C 178.814 178.814 178.900 -0.086 RESID 262 (E): CA 58.733 58.733 58.704 0.029 RESID 262 (E): CB 29.689 29.689 29.312 0.377 RESID 262 (E): H 8.415 8.415 7.691 0.724 RESID 263 (I): N 118.064 118.064 118.202 -0.138 RESID 263 (I): HA 4.014 4.014 3.681 0.333 RESID 263 (I): C 177.631 177.631 177.564 0.067 RESID 263 (I): CA 65.569 65.569 64.821 0.748 RESID 263 (I): CB 39.009 39.009 37.717 1.292 RESID 263 (I): H 8.261 8.261 8.524 -0.263 RESID 264 (T): N 108.088 108.088 112.370 -4.282 RESID 264 (T): HA 3.740 3.740 4.213 -0.473 RESID 264 (T): C 176.044 176.044 175.559 0.485 RESID 264 (T): CA 65.209 65.209 64.912 0.297 RESID 264 (T): CB 69.049 69.049 68.638 0.411 RESID 264 (T): H 8.099 8.099 7.927 0.172 RESID 265 (K): N 119.548 119.548 120.981 -1.433 RESID 265 (K): HA 4.169 4.169 4.164 0.005 RESID 265 (K): C 178.830 178.830 178.687 0.143 RESID 265 (K): CA 58.679 58.679 58.699 -0.020 RESID 265 (K): CB 32.065 32.065 32.534 -0.469 RESID 265 (K): H 7.062 7.062 7.008 0.054 RESID 266 (F): N 121.515 121.515 118.097 3.418 RESID 266 (F): HA 5.099 5.099 4.522 0.577 RESID 266 (F): C 177.631 177.631 177.561 0.070 RESID 266 (F): CA 57.655 57.655 57.250 0.405 RESID 266 (F): CB 35.356 35.356 37.263 -1.907 RESID 266 (F): H 7.418 7.418 7.514 -0.096 RESID 267 (E): N 122.420 122.420 120.360 2.060 RESID 267 (E): HA 4.509 4.509 4.202 0.307 RESID 267 (E): C 177.662 177.662 178.629 -0.967 RESID 267 (E): CA 58.743 58.743 59.142 -0.399 RESID 267 (E): CB 30.502 30.502 28.601 1.901 RESID 267 (E): H 8.042 8.042 8.008 0.034 RESID 268 (E): N 119.800 119.800 118.603 1.197 RESID 268 (E): HA 4.005 4.005 4.101 -0.096 RESID 268 (E): C 176.713 176.713 178.144 -1.431 RESID 268 (E): CA 58.770 58.770 58.773 -0.003 RESID 268 (E): CB 28.755 28.755 29.306 -0.551 RESID 268 (E): H 9.408 9.408 7.925 1.483 RESID 269 (H): N 113.028 113.028 113.179 -0.151 RESID 269 (H): HA 5.117 5.117 5.101 0.016 RESID 269 (H): C 173.958 173.958 173.943 0.015 RESID 269 (H): CA 57.551 57.551 56.253 1.298 RESID 269 (H): CB 35.223 35.223 32.806 2.417 RESID 269 (H): H 7.479 7.479 8.326 -0.847 RESID 270 (V): N 116.766 116.766 120.538 -3.772 RESID 270 (V): HA 3.596 3.596 4.476 -0.880 RESID 270 (V): C 173.273 173.273 175.685 -2.412 RESID 270 (V): CA 62.967 62.967 61.082 1.885 RESID 270 (V): CB 33.871 33.871 32.959 0.912 RESID 270 (V): H 8.107 8.107 7.699 0.408 RESID 271 (Q): N 126.360 126.360 128.934 -2.574 RESID 271 (Q): HA 2.784 2.784 1.911 0.873 RESID 271 (Q): C 175.779 175.779 175.270 0.509 RESID 271 (Q): CA 56.392 56.392 57.660 -1.268 RESID 271 (Q): CB 28.853 28.853 29.130 -0.277 RESID 271 (Q): H 8.516 8.516 8.781 -0.265 RESID 272 (S): N 109.030 109.030 110.094 -1.064 RESID 272 (S): HA 4.405 4.405 4.509 -0.104 RESID 272 (S): C 171.294 171.294 171.801 -0.507 RESID 272 (S): CA 57.837 57.837 57.726 0.111 RESID 272 (S): CB 65.344 65.344 65.157 0.187 RESID 272 (S): H 7.348 7.348 7.293 0.055 RESID 273 (V): N 119.322 119.322 125.758 -6.436 RESID 273 (V): HA 5.023 5.023 4.690 0.333 RESID 273 (V): C 172.977 172.977 175.030 -2.053 RESID 273 (V): CA 60.101 60.101 60.809 -0.708 RESID 273 (V): CB 35.269 35.269 32.058 3.211 RESID 273 (V): H 8.598 8.598 8.535 0.063 RESID 274 (D): N 124.380 124.380 128.378 -3.998 RESID 274 (D): HA 5.090 5.090 4.920 0.170 RESID 274 (D): C 174.814 174.814 174.873 -0.059 RESID 274 (D): CA 52.566 52.566 52.685 -0.119 RESID 274 (D): CB 45.145 45.145 45.224 -0.078 RESID 274 (D): H 8.906 8.906 8.264 0.642 RESID 275 (I): N 122.948 122.948 122.292 0.656 RESID 275 (I): HA 4.218 4.218 4.216 0.002 RESID 275 (I): C 175.328 175.328 176.153 -0.825 RESID 275 (I): CA 60.650 60.650 59.630 1.020 RESID 275 (I): CB 36.145 36.145 36.228 -0.083 RESID 275 (I): H 8.912 8.912 8.735 0.177 RESID 276 (A): N 133.690 133.690 131.803 1.887 RESID 276 (A): HA 4.323 4.323 4.292 0.031 RESID 276 (A): C 177.974 177.974 176.953 1.021 RESID 276 (A): CA 53.568 53.568 53.291 0.277 RESID 276 (A): CB 19.325 19.325 20.226 -0.900 RESID 276 (A): H 9.008 9.008 8.900 0.108 RESID 277 (A): N 118.383 118.383 116.980 1.403 RESID 277 (A): HA 4.505 4.505 4.535 -0.030 RESID 277 (A): C 174.892 174.892 174.235 0.657 RESID 277 (A): CA 52.726 52.726 51.743 0.983 RESID 277 (A): CB 21.783 21.783 20.905 0.878 RESID 277 (A): H 7.991 7.991 7.582 0.409 RESID 278 (F): N 122.104 122.104 122.575 -0.471 RESID 278 (F): HA 5.132 5.132 4.920 0.212 RESID 278 (F): C 173.966 173.966 173.986 -0.020 RESID 278 (F): CA 57.350 57.350 57.103 0.247 RESID 278 (F): CB 41.331 41.331 41.529 -0.198 RESID 278 (F): H 8.426 8.426 8.621 -0.195 RESID 279 (N): N 123.277 123.277 126.518 -3.241 RESID 279 (N): HA 5.017 5.017 4.978 0.039 RESID 279 (N): C 173.335 173.335 173.298 0.037 RESID 279 (N): CA 52.589 52.589 52.143 0.446 RESID 279 (N): CB 42.676 42.676 42.406 0.270 RESID 279 (N): H 8.729 8.729 8.496 0.233 RESID 280 (K): N 123.692 123.692 122.107 1.585 RESID 280 (K): HA 4.551 4.551 4.314 0.237 RESID 280 (K): C 176.417 176.417 175.103 1.314 RESID 280 (K): CA 56.797 56.797 55.371 1.426 RESID 280 (K): CB 32.487 32.487 32.839 -0.352 RESID 280 (K): H 8.636 8.636 8.271 0.364 N HA C CA CB H RESID 151 (G): -2.571 ----- 0.974 0.009 ----- 0.222 RESID 152 (S): -0.622 -0.084 0.785 0.616 -1.575 0.368 RESID 153 (E): -0.156 0.153 1.149 0.098 -0.112 0.196 RESID 154 (D): -1.513 0.109 0.058 -0.397 -0.009 -0.029 RESID 155 (D): 1.059 0.164 0.642 -1.191 0.224 0.027 RESID 156 (D): -3.162 -0.019 1.131 1.262 -1.023 -0.013 RESID 157 (I): -2.245 -0.155 0.369 1.139 0.935 -0.291 RESID 158 (D): -2.139 0.209 0.084 0.785 -0.665 -0.063 RESID 159 (L): -0.917 0.156 1.834 1.632 2.761 -0.376 RESID 160 (F): 1.885 0.480 1.090 -0.548 2.579 0.521 RESID 161 (G): 0.223 ----- -0.257 0.685 ----- -0.094 RESID 162 (S): -3.293 -0.022 -0.009 0.563 0.646 -0.149 RESID 163 (D): -3.175 -0.009 1.039 0.238 -0.754 -0.049 RESID 164 (N): -1.140 0.070 1.567 0.921 -0.381 0.087 RESID 165 (E): 3.390 0.128 1.502 0.432 0.881 -0.077 RESID 166 (E): -0.493 -0.075 0.694 1.668 -0.359 0.231 RESID 167 (E): 2.024 -0.191 1.202 1.541 0.370 -0.101 RESID 168 (D): -4.484 -0.057 -0.303 0.500 -0.778 -0.158 RESID 169 (K): -3.287 0.177 0.182 -1.286 -0.042 -0.335 RESID 170 (E): -0.084 0.181 -0.271 -0.925 0.428 0.115 RESID 171 (A): 3.129 -0.005 0.316 -0.596 0.397 -1.010 RESID 172 (A): 0.413 0.081 0.149 -0.007 -0.043 0.604 RESID 173 (Q): -0.459 0.077 -0.401 -0.592 -0.451 -0.105 RESID 174 (L): 1.133 0.247 0.154 -1.253 0.141 -0.806 RESID 175 (R): 2.036 -0.039 -0.360 0.273 0.543 -0.192 RESID 176 (E): -1.629 0.022 0.057 -0.507 0.640 0.135 RESID 177 (E): 1.040 0.133 -0.481 -0.348 0.019 -0.376 RESID 178 (R): -0.405 0.041 -0.247 -0.578 -0.572 0.199 RESID 179 (L): 1.618 0.055 0.325 -0.314 0.083 0.064 RESID 180 (R): 1.351 0.094 -0.952 -1.583 0.049 -0.296 RESID 181 (Q): 0.313 0.055 -0.677 -0.862 1.216 -0.424 RESID 182 (Y): -2.177 0.402 0.232 -2.235 0.018 0.195 RESID 183 (A): 3.637 0.057 -0.127 -0.736 0.538 -0.031 RESID 184 (E): 2.035 -0.072 -0.581 0.026 -0.216 0.435 RESID 185 (K): 2.731 -0.187 -0.596 1.379 -0.239 -0.137 RESID 186 (K): 3.730 -0.035 -0.310 1.067 -0.589 0.418 RESID 187 (A): 1.264 0.247 1.100 -0.084 0.475 0.309 RESID 188 (K): -3.413 0.060 -0.173 -0.720 0.203 -0.485 RESID 189 (K): 3.134 -0.128 0.333 0.585 -0.144 0.344 RESID 190 (P): ----- -0.052 0.619 -0.051 0.679 ----- RESID 191 (A): -2.891 -0.058 0.909 0.146 0.049 -0.266 RESID 192 (L): 3.414 0.260 1.132 0.125 0.359 0.503 RESID 193 (V): 0.743 -0.138 -0.838 -0.178 1.003 -0.112 RESID 194 (A): -1.343 -0.293 1.596 1.305 -1.533 -0.908 RESID 195 (K): 2.459 0.096 0.804 0.444 0.956 0.252 RESID 196 (S): -1.759 0.370 -0.622 0.570 -0.526 -0.069 RESID 197 (S): -1.460 -0.053 1.143 -0.763 0.208 0.260 RESID 198 (I): -0.126 0.102 -1.186 0.605 0.990 -0.238 RESID 199 (L): 0.496 -0.157 -0.506 -0.545 2.831 -0.380 RESID 200 (L): 2.219 -0.045 -0.814 0.449 -0.635 0.470 RESID 201 (D): 0.079 0.274 -0.146 -0.130 1.911 -0.204 RESID 202 (V): 0.836 0.440 0.110 -1.203 0.994 0.664 RESID 203 (K): -0.756 -0.020 0.031 1.328 -2.830 0.746 RESID 204 (P): ----- 0.529 -0.216 -1.044 1.346 ----- RESID 205 (W): -4.480 -0.175 -0.025 1.304 0.570 -1.820 RESID 206 (D): -3.654 -0.330 -0.782 0.918 -2.134 -0.026 RESID 207 (D): -4.351 -0.056 -0.876 -1.807 -0.882 0.023 RESID 208 (E): 3.274 0.025 1.642 0.078 0.955 0.534 RESID 209 (T): 2.382 -0.181 0.583 1.632 0.492 0.161 RESID 210 (D): 0.747 0.013 -0.603 -0.398 -0.861 0.537 RESID 211 (M): -1.263 0.481 3.627 -3.327 -3.307 0.164 RESID 212 (A): 5.959 0.257 1.734 0.623 -0.852 0.171 RESID 213 (Q): 3.028 -0.075 0.081 -0.057 0.251 -0.960 RESID 214 (L): -0.835 -0.608 -1.014 1.891 0.767 0.704 RESID 215 (E): 0.888 -0.637 -1.765 1.199 -0.795 -0.016 RESID 216 (A): -2.543 -0.094 1.408 -0.003 -0.553 -0.142 RESID 217 (C): -1.069 -0.288 0.282 1.291 -0.917 -0.079 RESID 218 (V): 1.291 -0.799 -2.416 0.961 -0.278 0.166 RESID 219 (R): -4.150 -0.240 -0.225 1.026 -0.210 0.231 RESID 220 (S): 1.057 -0.088 0.485 0.892 -0.416 -0.009 RESID 221 (I): 1.324 -0.080 0.130 1.226 0.350 0.168 RESID 222 (Q): 1.267 0.291 0.593 -0.535 2.100 -0.182 RESID 223 (L): -0.904 -0.015 0.525 -0.996 0.026 0.489 RESID 224 (D): -0.125 -0.228 -0.431 0.502 -1.037 -0.135 RESID 225 (G): 0.605 ----- -0.821 0.383 ----- -0.294 RESID 226 (L): -1.659 -0.129 1.396 0.388 3.244 0.290 RESID 227 (V): 2.326 0.146 2.039 1.411 0.120 -0.328 RESID 228 (W): 4.950 -0.556 1.135 2.487 -2.154 0.422 RESID 229 (G): 6.907 ----- 0.790 -0.204 ----- 0.403 RESID 230 (A): 3.919 -0.105 0.166 0.969 0.138 0.159 RESID 231 (S): -3.174 0.231 -0.164 -0.840 2.307 0.307 RESID 232 (K): -6.001 -0.167 -0.425 0.147 0.944 -0.035 RESID 233 (L): 0.640 -0.281 1.806 0.214 -0.876 -0.071 RESID 234 (V): 2.264 0.033 0.021 0.526 0.142 -0.047 RESID 235 (P): ----- 0.157 0.713 0.470 0.585 ----- RESID 236 (V): -1.456 0.045 -0.043 0.241 -0.465 -0.182 RESID 237 (G): 1.720 ----- 1.846 -0.502 ----- 0.391 RESID 238 (Y): ----- -0.356 -0.208 1.321 -1.678 ----- RESID 239 (G): -4.881 ----- 0.762 0.888 ----- 0.317 RESID 240 (I): -5.165 0.188 0.834 -1.213 1.349 -0.227 RESID 241 (R): -0.599 0.141 -0.801 -0.062 -0.513 0.408 RESID 242 (K): -5.559 0.250 -0.700 -0.765 0.332 -0.241 RESID 243 (L): -1.566 -0.009 -0.657 0.335 1.233 -0.105 RESID 244 (Q): 1.466 0.724 0.649 0.171 1.606 0.021 RESID 245 (I): -1.709 0.274 -1.927 0.343 0.540 0.325 RESID 246 (Q): -0.829 0.420 0.579 -0.179 0.537 -0.068 RESID 247 (C): -7.619 -0.242 -0.649 0.688 1.342 0.059 RESID 248 (V): -3.971 -0.163 0.957 0.664 0.365 -0.638 RESID 249 (V): -3.157 0.594 1.045 -1.176 1.595 -0.147 RESID 250 (E): ----- 0.094 0.462 0.431 -0.735 ----- RESID 251 (D): -0.693 -0.278 0.128 0.162 0.147 -0.299 RESID 252 (D): -3.181 -0.159 -0.265 -0.620 -0.900 0.990 RESID 253 (K): -0.078 -0.032 -0.077 1.203 1.000 0.125 RESID 254 (V): -1.118 0.016 -1.552 0.971 1.785 -0.414 RESID 255 (G): -0.430 ----- -0.385 -0.313 ----- -1.078 RESID 256 (T): -1.438 -0.255 -1.573 0.773 -1.208 -0.004 RESID 257 (D): -0.891 -0.107 -0.015 -0.580 -0.785 0.008 RESID 258 (L): 5.095 0.129 -0.336 -0.269 0.924 0.040 RESID 259 (L): -0.255 -0.255 -0.270 0.258 1.431 -0.186 RESID 260 (E): -3.806 -0.133 0.097 1.358 0.464 -0.430 RESID 261 (E): 0.806 -0.104 -0.144 0.630 0.597 -0.021 RESID 262 (E): -2.589 0.275 -0.086 0.029 0.377 0.724 RESID 263 (I): -0.138 0.333 0.067 0.748 1.292 -0.263 RESID 264 (T): -4.282 -0.473 0.485 0.297 0.411 0.172 RESID 265 (K): -1.433 0.005 0.143 -0.020 -0.469 0.054 RESID 266 (F): 3.418 0.577 0.070 0.405 -1.907 -0.096 RESID 267 (E): 2.060 0.307 -0.967 -0.399 1.901 0.034 RESID 268 (E): 1.197 -0.096 -1.431 -0.003 -0.551 1.483 RESID 269 (H): -0.151 0.016 0.015 1.298 2.417 -0.847 RESID 270 (V): -3.772 -0.880 -2.412 1.885 0.912 0.408 RESID 271 (Q): -2.574 0.873 0.509 -1.268 -0.277 -0.265 RESID 272 (S): -1.064 -0.104 -0.507 0.111 0.187 0.055 RESID 273 (V): -6.436 0.333 -2.053 -0.708 3.211 0.063 RESID 274 (D): -3.998 0.170 -0.059 -0.119 -0.078 0.642 RESID 275 (I): 0.656 0.002 -0.825 1.020 -0.083 0.177 RESID 276 (A): 1.887 0.031 1.021 0.277 -0.900 0.108 RESID 277 (A): 1.403 -0.030 0.657 0.983 0.878 0.409 RESID 278 (F): -0.471 0.212 -0.020 0.247 -0.198 -0.195 RESID 279 (N): -3.241 0.039 0.037 0.446 0.270 0.233 RESID 280 (K): 1.585 0.237 1.314 1.426 -0.352 0.364 DATA CS_STAT_INFO N RMS: 2.696 ppm Count: 125 Average Difference: 0.384 +/- 2.680 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 138 Average Difference: -0.027 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.940 ppm Count: 131 Average Difference: -0.130 +/- 0.934 ppm DATA CS_STAT_INFO CA RMS: 0.925 ppm Count: 131 Average Difference: -0.195 +/- 0.908 ppm DATA CS_STAT_INFO CB RMS: 1.136 ppm Count: 124 Average Difference: -0.206 +/- 1.122 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 125 Average Difference: -0.018 +/- 0.422 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.487 4.487 4.869 -0.382 RESID 150 (P): C 177.579 177.579 176.231 1.348 RESID 150 (P): CA 63.584 63.584 62.202 1.382 RESID 150 (P): CB 32.169 32.169 31.272 0.897 RESID 151 (G): N 111.196 111.196 112.474 -1.278 RESID 151 (G): C 174.909 174.909 173.471 1.438 RESID 151 (G): CA 45.352 45.352 45.109 0.243 RESID 151 (G): H 8.773 8.773 9.004 -0.231 RESID 152 (S): N 115.921 115.921 115.054 0.867 RESID 152 (S): HA 4.517 4.517 4.757 -0.240 RESID 152 (S): C 174.334 174.334 173.013 1.321 RESID 152 (S): CA 58.311 58.311 58.572 -0.261 RESID 152 (S): CB 64.010 64.010 64.711 -0.701 RESID 152 (S): H 8.244 8.244 8.305 -0.061 RESID 153 (E): N 122.697 122.697 119.914 2.783 RESID 153 (E): HA 4.322 4.322 4.333 -0.011 RESID 153 (E): C 176.551 176.551 175.990 0.561 RESID 153 (E): CA 57.108 57.108 57.453 -0.344 RESID 153 (E): CB 29.866 29.866 31.047 -1.181 RESID 153 (E): H 8.722 8.722 8.670 0.052 RESID 154 (D): N 120.310 120.310 121.983 -1.673 RESID 154 (D): HA 4.592 4.592 4.434 0.158 RESID 154 (D): C 176.081 176.081 177.357 -1.276 RESID 154 (D): CA 54.642 54.642 56.877 -2.236 RESID 154 (D): CB 41.253 41.253 41.323 -0.070 RESID 154 (D): H 8.261 8.261 8.114 0.147 RESID 155 (D): N 120.450 120.450 115.086 5.364 RESID 155 (D): HA 4.593 4.593 4.657 -0.064 RESID 155 (D): C 176.088 176.088 175.026 1.062 RESID 155 (D): CA 54.520 54.520 54.236 0.284 RESID 155 (D): CB 41.095 41.095 41.262 -0.167 RESID 155 (D): H 8.160 8.160 8.184 -0.024 RESID 156 (D): N 120.662 120.662 118.071 2.591 RESID 156 (D): HA 4.596 4.596 4.714 -0.118 RESID 156 (D): C 176.305 176.305 175.333 0.972 RESID 156 (D): CA 54.566 54.566 52.485 2.081 RESID 156 (D): CB 41.200 41.200 43.157 -1.957 RESID 156 (D): H 8.282 8.282 7.764 0.518 RESID 157 (I): N 120.543 120.543 119.564 0.979 RESID 157 (I): HA 4.097 4.097 4.133 -0.036 RESID 157 (I): C 175.969 175.969 175.374 0.595 RESID 157 (I): CA 61.583 61.583 61.334 0.249 RESID 157 (I): CB 39.023 39.023 38.920 0.103 RESID 157 (I): H 7.922 7.922 8.188 -0.266 RESID 158 (D): N 123.990 123.990 126.806 -2.816 RESID 158 (D): HA 4.595 4.595 4.784 -0.189 RESID 158 (D): C 176.416 176.416 175.678 0.738 RESID 158 (D): CA 54.353 54.353 53.529 0.824 RESID 158 (D): CB 41.060 41.060 41.889 -0.829 RESID 158 (D): H 8.370 8.370 8.420 -0.050 RESID 159 (L): N 123.071 123.071 127.680 -4.609 RESID 159 (L): HA 4.192 4.192 4.220 -0.028 RESID 159 (L): C 177.491 177.491 176.178 1.313 RESID 159 (L): CA 55.597 55.597 53.700 1.897 RESID 159 (L): CB 41.930 41.930 40.200 1.730 RESID 159 (L): H 8.100 8.100 8.650 -0.550 RESID 160 (F): N 119.602 119.602 118.608 0.994 RESID 160 (F): HA 4.624 4.624 4.171 0.453 RESID 160 (F): C 176.573 176.573 176.172 0.401 RESID 160 (F): CA 58.000 58.000 58.578 -0.578 RESID 160 (F): CB 39.456 39.456 36.446 3.010 RESID 160 (F): H 8.203 8.203 8.080 0.123 RESID 161 (G): N 110.253 110.253 107.276 2.977 RESID 161 (G): C 174.200 174.200 174.205 -0.005 RESID 161 (G): CA 45.527 45.527 45.553 -0.026 RESID 161 (G): H 8.252 8.252 8.753 -0.501 RESID 162 (S): N 115.670 115.670 117.285 -1.615 RESID 162 (S): HA 4.517 4.517 4.315 0.202 RESID 162 (S): C 174.334 174.334 174.390 -0.056 RESID 162 (S): CA 58.337 58.337 58.966 -0.629 RESID 162 (S): CB 64.000 64.000 63.136 0.864 RESID 162 (S): H 8.264 8.264 7.954 0.310 RESID 163 (D): N 122.200 122.200 124.402 -2.202 RESID 163 (D): HA 4.647 4.647 4.668 -0.021 RESID 163 (D): C 176.013 176.013 175.043 0.970 RESID 163 (D): CA 54.519 54.519 53.673 0.846 RESID 163 (D): CB 41.059 41.059 41.587 -0.529 RESID 163 (D): H 8.506 8.506 8.602 -0.096 RESID 164 (N): N 118.818 118.818 122.619 -3.801 RESID 164 (N): HA 4.716 4.716 4.793 -0.077 RESID 164 (N): C 175.342 175.342 173.939 1.403 RESID 164 (N): CA 53.462 53.462 53.702 -0.240 RESID 164 (N): CB 39.187 39.187 39.577 -0.390 RESID 164 (N): H 8.341 8.341 8.601 -0.260 RESID 165 (E): N 121.575 121.575 126.057 -4.482 RESID 165 (E): HA 4.270 4.270 4.646 -0.376 RESID 165 (E): C 176.842 176.842 176.561 0.281 RESID 165 (E): CA 57.136 57.136 56.259 0.877 RESID 165 (E): CB 30.211 30.211 29.774 0.437 RESID 165 (E): H 8.458 8.458 8.714 -0.256 RESID 166 (E): N 121.335 121.335 125.589 -4.254 RESID 166 (E): HA 4.256 4.256 4.524 -0.268 RESID 166 (E): C 176.842 176.842 176.335 0.507 RESID 166 (E): CA 57.100 57.100 56.879 0.221 RESID 166 (E): CB 30.236 30.236 30.401 -0.165 RESID 166 (E): H 8.410 8.410 8.465 -0.055 RESID 167 (E): N 122.117 122.117 118.505 3.612 RESID 167 (E): HA 4.227 4.227 4.231 -0.004 RESID 167 (E): C 176.573 176.573 177.142 -0.569 RESID 167 (E): CA 57.020 57.020 57.118 -0.098 RESID 167 (E): CB 30.528 30.528 28.114 2.414 RESID 167 (E): H 8.354 8.354 8.454 -0.100 RESID 168 (D): N 122.036 122.036 117.519 4.517 RESID 168 (D): HA 4.628 4.628 4.327 0.301 RESID 168 (D): C 176.800 176.800 177.542 -0.742 RESID 168 (D): CA 54.520 54.520 56.622 -2.102 RESID 168 (D): CB 41.418 41.418 40.681 0.737 RESID 168 (D): H 8.383 8.383 8.590 -0.207 RESID 169 (K): N 123.209 123.209 118.965 4.244 RESID 169 (K): HA 4.146 4.146 4.069 0.077 RESID 169 (K): C 178.320 178.320 178.919 -0.599 RESID 169 (K): CA 58.378 58.378 59.132 -0.754 RESID 169 (K): CB 32.556 32.556 32.114 0.442 RESID 169 (K): H 8.409 8.409 7.588 0.821 RESID 170 (E): N 120.540 120.540 120.475 0.065 RESID 170 (E): HA 4.152 4.152 4.150 0.002 RESID 170 (E): C 178.163 178.163 178.888 -0.725 RESID 170 (E): CA 58.318 58.318 58.395 -0.077 RESID 170 (E): CB 29.525 29.525 29.235 0.290 RESID 170 (E): H 8.351 8.351 7.674 0.677 RESID 171 (A): N 123.622 123.622 122.093 1.529 RESID 171 (A): HA 4.165 4.165 4.009 0.156 RESID 171 (A): C 180.021 180.021 179.732 0.289 RESID 171 (A): CA 54.356 54.356 55.065 -0.709 RESID 171 (A): CB 18.497 18.497 18.128 0.369 RESID 171 (A): H 8.124 8.124 8.398 -0.274 RESID 172 (A): N 121.918 121.918 120.306 1.612 RESID 172 (A): HA 4.105 4.105 3.997 0.108 RESID 172 (A): C 179.820 179.820 179.757 0.063 RESID 172 (A): CA 54.824 54.824 55.050 -0.226 RESID 172 (A): CB 18.568 18.568 18.453 0.115 RESID 172 (A): H 8.252 8.252 8.099 0.153 RESID 173 (Q): N 118.383 118.383 117.691 0.692 RESID 173 (Q): HA 4.152 4.152 4.136 0.016 RESID 173 (Q): C 178.230 178.230 178.344 -0.114 RESID 173 (Q): CA 58.251 58.251 58.215 0.036 RESID 173 (Q): CB 28.396 28.396 28.565 -0.169 RESID 173 (Q): H 8.105 8.105 7.617 0.488 RESID 174 (L): N 121.050 121.050 121.132 -0.082 RESID 174 (L): HA 4.204 4.204 4.156 0.048 RESID 174 (L): C 179.014 179.014 178.627 0.387 RESID 174 (L): CA 57.313 57.313 57.543 -0.230 RESID 174 (L): CB 41.732 41.732 41.702 0.030 RESID 174 (L): H 7.919 7.919 8.681 -0.762 RESID 175 (R): N 120.404 120.404 119.250 1.154 RESID 175 (R): HA 4.051 4.051 4.060 -0.009 RESID 175 (R): C 178.163 178.163 178.236 -0.073 RESID 175 (R): CA 59.182 59.182 59.099 0.083 RESID 175 (R): CB 30.196 30.196 29.414 0.782 RESID 175 (R): H 8.017 8.017 8.309 -0.292 RESID 176 (E): N 119.151 119.151 121.051 -1.900 RESID 176 (E): HA 4.065 4.065 4.035 0.030 RESID 176 (E): C 178.828 178.828 178.639 0.189 RESID 176 (E): CA 58.803 58.803 59.150 -0.347 RESID 176 (E): CB 29.940 29.940 29.043 0.897 RESID 176 (E): H 8.144 8.144 7.917 0.227 RESID 177 (E): N 120.445 120.445 119.765 0.680 RESID 177 (E): HA 4.139 4.139 4.033 0.106 RESID 177 (E): C 178.566 178.566 178.866 -0.300 RESID 177 (E): CA 58.903 58.903 59.197 -0.294 RESID 177 (E): CB 29.559 29.559 29.459 0.100 RESID 177 (E): H 8.156 8.156 7.974 0.182 RESID 178 (R): N 120.130 120.130 119.561 0.569 RESID 178 (R): HA 4.126 4.126 4.091 0.035 RESID 178 (R): C 178.656 178.656 178.907 -0.251 RESID 178 (R): CA 58.903 58.903 58.714 0.189 RESID 178 (R): CB 29.559 29.559 29.786 -0.227 RESID 178 (R): H 8.158 8.158 8.206 -0.048 RESID 179 (L): N 120.150 120.150 118.294 1.856 RESID 179 (L): HA 4.193 4.193 4.076 0.117 RESID 179 (L): C 179.350 179.350 179.165 0.185 RESID 179 (L): CA 57.361 57.361 57.521 -0.160 RESID 179 (L): CB 41.831 41.831 41.394 0.438 RESID 179 (L): H 8.077 8.077 8.346 -0.269 RESID 180 (R): N 120.794 120.794 118.956 1.838 RESID 180 (R): HA 4.164 4.164 3.925 0.239 RESID 180 (R): C 178.202 178.202 178.898 -0.696 RESID 180 (R): CA 58.243 58.243 60.153 -1.910 RESID 180 (R): CB 30.176 30.176 30.075 0.101 RESID 180 (R): H 8.013 8.013 7.639 0.374 RESID 181 (Q): N 119.140 119.140 118.837 0.303 RESID 181 (Q): HA 4.149 4.149 4.120 0.029 RESID 181 (Q): C 177.603 177.603 178.599 -0.996 RESID 181 (Q): CA 57.776 57.776 58.841 -1.065 RESID 181 (Q): CB 29.926 29.926 28.315 1.611 RESID 181 (Q): H 8.143 8.143 7.788 0.355 RESID 182 (Y): N 120.122 120.122 120.546 -0.424 RESID 182 (Y): HA 4.432 4.432 4.096 0.336 RESID 182 (Y): C 176.839 176.839 176.591 0.248 RESID 182 (Y): CA 59.567 59.567 61.288 -1.721 RESID 182 (Y): CB 38.411 38.411 38.415 -0.004 RESID 182 (Y): H 8.099 8.099 8.532 -0.433 RESID 183 (A): N 123.102 123.102 119.885 3.217 RESID 183 (A): HA 4.145 4.145 4.173 -0.028 RESID 183 (A): C 179.059 179.059 179.301 -0.242 RESID 183 (A): CA 53.922 53.922 54.076 -0.154 RESID 183 (A): CB 18.804 18.804 19.276 -0.472 RESID 183 (A): H 8.037 8.037 7.858 0.179 RESID 184 (E): N 119.151 119.151 118.954 0.197 RESID 184 (E): HA 4.136 4.136 3.947 0.189 RESID 184 (E): C 177.626 177.626 178.947 -1.321 RESID 184 (E): CA 57.818 57.818 59.334 -1.516 RESID 184 (E): CB 30.045 30.045 29.920 0.125 RESID 184 (E): H 8.142 8.142 8.273 -0.131 RESID 185 (K): N 120.890 120.890 115.836 5.054 RESID 185 (K): HA 4.171 4.171 4.140 0.031 RESID 185 (K): C 177.470 177.470 178.393 -0.923 RESID 185 (K): CA 58.602 58.602 58.593 0.009 RESID 185 (K): CB 32.826 32.826 32.270 0.556 RESID 185 (K): H 8.017 8.017 8.270 -0.253 RESID 186 (K): N 120.890 120.890 119.780 1.110 RESID 186 (K): HA 4.191 4.191 4.092 0.099 RESID 186 (K): C 176.653 176.653 177.160 -0.507 RESID 186 (K): CA 57.625 57.625 57.649 -0.024 RESID 186 (K): CB 32.767 32.767 32.585 0.182 RESID 186 (K): H 8.018 8.018 7.244 0.774 RESID 187 (A): N 123.740 123.740 121.554 2.186 RESID 187 (A): HA 4.257 4.257 4.256 0.001 RESID 187 (A): C 177.670 177.670 176.749 0.921 RESID 187 (A): CA 52.582 52.582 53.544 -0.962 RESID 187 (A): CB 19.211 19.211 19.802 -0.591 RESID 187 (A): H 7.979 7.979 8.043 -0.064 RESID 188 (K): N 120.535 120.535 116.401 4.134 RESID 188 (K): HA 4.283 4.283 4.425 -0.142 RESID 188 (K): C 176.390 176.390 174.314 2.076 RESID 188 (K): CA 56.275 56.275 56.318 -0.043 RESID 188 (K): CB 33.110 33.110 33.470 -0.360 RESID 188 (K): H 8.086 8.086 7.948 0.138 RESID 189 (K): N 124.424 124.424 123.190 1.234 RESID 189 (K): HA 4.582 4.582 4.636 -0.054 RESID 189 (K): C 174.468 174.468 174.238 0.230 RESID 189 (K): CA 54.310 54.310 53.938 0.372 RESID 189 (K): CB 32.637 32.637 34.846 -2.209 RESID 189 (K): H 8.273 8.273 8.445 -0.172 RESID 190 (P): HA 4.391 4.391 4.307 0.084 RESID 190 (P): C 176.462 176.462 176.366 0.096 RESID 190 (P): CA 63.020 63.020 64.056 -1.036 RESID 190 (P): CB 32.070 32.070 32.076 -0.006 RESID 191 (A): N 124.610 124.610 122.114 2.496 RESID 191 (A): HA 4.287 4.287 4.535 -0.248 RESID 191 (A): C 177.538 177.538 177.198 0.340 RESID 191 (A): CA 52.358 52.358 51.169 1.189 RESID 191 (A): CB 19.169 19.169 19.732 -0.563 RESID 191 (A): H 8.379 8.379 7.770 0.609 RESID 192 (L): N 122.190 122.190 123.044 -0.854 RESID 192 (L): HA 4.370 4.370 4.198 0.172 RESID 192 (L): C 176.946 176.946 176.766 0.180 RESID 192 (L): CA 54.925 54.925 55.916 -0.991 RESID 192 (L): CB 42.356 42.356 42.404 -0.048 RESID 192 (L): H 8.213 8.213 8.493 -0.280 RESID 193 (V): N 122.217 122.217 118.658 3.559 RESID 193 (V): HA 4.118 4.118 4.300 -0.182 RESID 193 (V): C 175.141 175.141 175.766 -0.625 RESID 193 (V): CA 61.616 61.616 62.712 -1.096 RESID 193 (V): CB 33.329 33.329 32.012 1.317 RESID 193 (V): H 8.098 8.098 7.243 0.855 RESID 194 (A): N 129.928 129.928 132.063 -2.135 RESID 194 (A): HA 4.387 4.387 4.751 -0.364 RESID 194 (A): C 177.149 177.149 175.713 1.436 RESID 194 (A): CA 52.611 52.611 50.748 1.863 RESID 194 (A): CB 19.156 19.156 21.347 -2.191 RESID 194 (A): H 8.462 8.462 9.529 -1.067 RESID 195 (K): N 123.735 123.735 121.947 1.788 RESID 195 (K): HA 5.477 5.477 5.316 0.161 RESID 195 (K): C 176.417 176.417 175.657 0.760 RESID 195 (K): CA 55.436 55.436 54.597 0.839 RESID 195 (K): CB 37.688 37.688 36.160 1.528 RESID 195 (K): H 8.657 8.657 8.587 0.070 RESID 196 (S): N 115.838 115.838 119.077 -3.239 RESID 196 (S): HA 5.108 5.108 4.837 0.271 RESID 196 (S): C 171.888 171.888 172.864 -0.976 RESID 196 (S): CA 58.247 58.247 57.039 1.208 RESID 196 (S): CB 65.725 65.725 65.578 0.147 RESID 196 (S): H 8.857 8.857 9.158 -0.301 RESID 197 (S): N 118.057 118.057 120.582 -2.525 RESID 197 (S): HA 5.223 5.223 5.052 0.171 RESID 197 (S): C 174.114 174.114 173.110 1.004 RESID 197 (S): CA 55.994 55.994 56.834 -0.840 RESID 197 (S): CB 64.110 64.110 63.657 0.453 RESID 197 (S): H 9.135 9.135 8.899 0.236 RESID 198 (I): N 127.665 127.665 128.676 -1.011 RESID 198 (I): HA 4.741 4.741 4.802 -0.061 RESID 198 (I): C 173.818 173.818 175.227 -1.409 RESID 198 (I): CA 60.480 60.480 59.809 0.670 RESID 198 (I): CB 40.878 40.878 39.521 1.357 RESID 198 (I): H 9.031 9.031 9.241 -0.210 RESID 199 (L): N 128.945 128.945 128.997 -0.052 RESID 199 (L): HA 5.026 5.026 4.877 0.149 RESID 199 (L): C 175.234 175.234 175.704 -0.470 RESID 199 (L): CA 53.514 53.514 54.240 -0.726 RESID 199 (L): CB 45.520 45.520 42.640 2.880 RESID 199 (L): H 8.752 8.752 9.124 -0.372 RESID 200 (L): N 127.146 127.146 125.907 1.239 RESID 200 (L): HA 5.038 5.038 5.097 -0.059 RESID 200 (L): C 174.581 174.581 175.628 -1.047 RESID 200 (L): CA 54.232 54.232 53.680 0.552 RESID 200 (L): CB 44.702 44.702 44.271 0.431 RESID 200 (L): H 9.350 9.350 9.208 0.142 RESID 201 (D): N 121.528 121.528 122.527 -0.999 RESID 201 (D): HA 5.514 5.514 5.157 0.357 RESID 201 (D): C 175.779 175.779 176.250 -0.471 RESID 201 (D): CA 52.503 52.503 52.872 -0.369 RESID 201 (D): CB 43.726 43.726 41.365 2.361 RESID 201 (D): H 8.972 8.972 8.788 0.184 RESID 202 (V): N 125.557 125.557 124.315 1.242 RESID 202 (V): HA 4.536 4.536 4.380 0.156 RESID 202 (V): C 174.736 174.736 175.324 -0.588 RESID 202 (V): CA 61.286 61.286 61.553 -0.267 RESID 202 (V): CB 32.529 32.529 31.691 0.838 RESID 202 (V): H 9.815 9.815 9.082 0.733 RESID 203 (K): N 128.321 128.321 129.774 -1.453 RESID 203 (K): HA 4.818 4.818 4.711 0.107 RESID 203 (K): C 174.191 174.191 174.273 -0.082 RESID 203 (K): CA 53.757 53.757 53.198 0.559 RESID 203 (K): CB 32.670 32.670 34.342 -1.671 RESID 203 (K): H 8.752 8.752 8.680 0.072 RESID 204 (P): HA 5.454 5.454 4.624 0.830 RESID 204 (P): C 176.677 176.677 176.685 -0.008 RESID 204 (P): CA 61.390 61.390 62.199 -0.809 RESID 204 (P): CB 33.920 33.920 32.558 1.362 RESID 205 (W): N 117.327 117.327 118.896 -1.569 RESID 205 (W): HA 4.269 4.269 4.510 -0.241 RESID 205 (W): C 176.697 176.697 176.427 0.270 RESID 205 (W): CA 60.695 60.695 60.094 0.601 RESID 205 (W): CB 30.586 30.586 30.171 0.415 RESID 205 (W): H 6.870 6.870 8.871 -2.001 RESID 206 (D): N 113.231 113.231 116.525 -3.294 RESID 206 (D): HA 4.605 4.605 4.847 -0.242 RESID 206 (D): C 175.608 175.608 175.704 -0.096 RESID 206 (D): CA 54.141 54.141 52.731 1.410 RESID 206 (D): CB 41.312 41.312 43.784 -2.472 RESID 206 (D): H 8.165 8.165 8.081 0.084 RESID 207 (D): N 115.430 115.430 119.358 -3.928 RESID 207 (D): HA 4.351 4.351 4.494 -0.143 RESID 207 (D): C 176.230 176.230 177.280 -1.050 RESID 207 (D): CA 55.425 55.425 57.873 -2.448 RESID 207 (D): CB 40.016 40.016 41.378 -1.362 RESID 207 (D): H 8.868 8.868 8.687 0.181 RESID 208 (E): N 120.067 120.067 117.821 2.246 RESID 208 (E): HA 4.442 4.442 4.213 0.229 RESID 208 (E): C 177.522 177.522 176.405 1.117 RESID 208 (E): CA 55.984 55.984 57.500 -1.516 RESID 208 (E): CB 30.494 30.494 29.540 0.954 RESID 208 (E): H 8.776 8.776 8.380 0.396 RESID 209 (T): N 120.588 120.588 116.458 4.130 RESID 209 (T): HA 4.169 4.169 4.289 -0.120 RESID 209 (T): C 174.207 174.207 174.084 0.123 RESID 209 (T): CA 64.722 64.722 62.992 1.730 RESID 209 (T): CB 70.012 70.012 69.059 0.953 RESID 209 (T): H 7.725 7.725 7.637 0.088 RESID 210 (D): N 127.978 127.978 127.401 0.577 RESID 210 (D): HA 4.579 4.579 4.566 0.013 RESID 210 (D): C 176.339 176.339 176.966 -0.627 RESID 210 (D): CA 54.042 54.042 54.479 -0.437 RESID 210 (D): CB 40.894 40.894 41.577 -0.683 RESID 210 (D): H 9.262 9.262 8.665 0.597 RESID 211 (M): N 125.896 125.896 127.265 -1.369 RESID 211 (M): HA 4.590 4.590 4.130 0.460 RESID 211 (M): C 180.433 180.433 176.547 3.886 RESID 211 (M): CA 55.460 55.460 58.851 -3.391 RESID 211 (M): CB 29.162 29.162 32.340 -3.178 RESID 211 (M): H 8.858 8.858 8.168 0.690 RESID 212 (A): N 126.374 126.374 120.893 5.481 RESID 212 (A): HA 4.276 4.276 3.966 0.310 RESID 212 (A): C 181.102 181.102 179.387 1.715 RESID 212 (A): CA 55.227 55.227 54.910 0.317 RESID 212 (A): CB 17.521 17.521 18.295 -0.774 RESID 212 (A): H 8.366 8.366 8.188 0.178 RESID 213 (Q): N 121.014 121.014 117.601 3.413 RESID 213 (Q): HA 3.923 3.923 4.073 -0.150 RESID 213 (Q): C 178.114 178.114 178.054 0.060 RESID 213 (Q): CA 58.183 58.183 57.572 0.611 RESID 213 (Q): CB 28.279 28.279 27.881 0.398 RESID 213 (Q): H 7.855 7.855 8.850 -0.995 RESID 214 (L): N 121.166 121.166 123.017 -1.851 RESID 214 (L): HA 3.345 3.345 3.865 -0.520 RESID 214 (L): C 178.005 178.005 178.591 -0.586 RESID 214 (L): CA 60.252 60.252 58.718 1.534 RESID 214 (L): CB 42.517 42.517 41.542 0.975 RESID 214 (L): H 8.192 8.192 7.659 0.533 RESID 215 (E): N 118.687 118.687 119.213 -0.526 RESID 215 (E): HA 3.324 3.324 3.792 -0.468 RESID 215 (E): C 176.604 176.604 178.485 -1.881 RESID 215 (E): CA 60.127 60.127 59.531 0.596 RESID 215 (E): CB 28.297 28.297 29.592 -1.295 RESID 215 (E): H 7.902 7.902 7.886 0.016 RESID 216 (A): N 120.792 120.792 121.778 -0.986 RESID 216 (A): HA 3.821 3.821 3.905 -0.084 RESID 216 (A): C 181.102 181.102 179.812 1.290 RESID 216 (A): CA 54.941 54.941 55.006 -0.065 RESID 216 (A): CB 17.449 17.449 17.982 -0.533 RESID 216 (A): H 7.763 7.763 7.586 0.177 RESID 217 (C): N 116.592 116.592 117.838 -1.246 RESID 217 (C): HA 3.433 3.433 3.763 -0.330 RESID 217 (C): C 177.522 177.522 177.120 0.402 RESID 217 (C): CA 63.830 63.830 62.854 0.976 RESID 217 (C): CB 24.440 24.440 26.326 -1.886 RESID 217 (C): H 8.002 8.002 8.067 -0.065 RESID 218 (V): N 121.495 121.495 119.740 1.755 RESID 218 (V): HA 3.171 3.171 3.745 -0.574 RESID 218 (V): C 175.732 175.732 177.864 -2.132 RESID 218 (V): CA 67.517 67.517 65.760 1.757 RESID 218 (V): CB 31.103 31.103 30.769 0.334 RESID 218 (V): H 7.537 7.537 7.762 -0.225 RESID 219 (R): N 112.233 112.233 116.834 -4.601 RESID 219 (R): HA 2.754 2.754 3.913 -1.159 RESID 219 (R): C 176.308 176.308 176.747 -0.439 RESID 219 (R): CA 58.195 58.195 57.248 0.947 RESID 219 (R): CB 29.262 29.262 29.446 -0.184 RESID 219 (R): H 7.839 7.839 7.691 0.148 RESID 220 (S): N 114.342 114.342 113.286 1.056 RESID 220 (S): HA 4.347 4.347 4.431 -0.084 RESID 220 (S): C 174.752 174.752 174.505 0.247 RESID 220 (S): CA 59.704 59.704 59.297 0.407 RESID 220 (S): CB 63.381 63.381 63.822 -0.441 RESID 220 (S): H 7.469 7.469 7.620 -0.151 RESID 221 (I): N 125.718 125.718 123.810 1.908 RESID 221 (I): HA 4.038 4.038 4.068 -0.030 RESID 221 (I): C 175.405 175.405 175.506 -0.101 RESID 221 (I): CA 63.541 63.541 62.578 0.963 RESID 221 (I): CB 38.013 38.013 37.798 0.215 RESID 221 (I): H 7.755 7.755 7.392 0.363 RESID 222 (Q): N 130.962 130.962 128.833 2.129 RESID 222 (Q): HA 4.899 4.899 4.692 0.207 RESID 222 (Q): C 174.549 174.549 174.320 0.229 RESID 222 (Q): CA 54.505 54.505 55.362 -0.857 RESID 222 (Q): CB 30.211 30.211 29.247 0.964 RESID 222 (Q): H 8.553 8.553 8.654 -0.101 RESID 223 (L): N 124.833 124.833 126.608 -1.775 RESID 223 (L): HA 4.599 4.599 4.717 -0.118 RESID 223 (L): C 175.919 175.919 176.069 -0.150 RESID 223 (L): CA 53.188 53.188 53.817 -0.629 RESID 223 (L): CB 45.993 45.993 45.660 0.333 RESID 223 (L): H 8.275 8.275 8.150 0.125 RESID 224 (D): N 123.048 123.048 123.510 -0.462 RESID 224 (D): HA 4.354 4.354 4.574 -0.220 RESID 224 (D): C 176.433 176.433 176.576 -0.143 RESID 224 (D): CA 55.873 55.873 55.783 0.090 RESID 224 (D): CB 40.390 40.390 41.380 -0.990 RESID 224 (D): H 8.545 8.545 8.686 -0.141 RESID 225 (G): N 111.619 111.619 111.972 -0.353 RESID 225 (G): C 172.261 172.261 173.502 -1.241 RESID 225 (G): CA 45.500 45.500 44.943 0.557 RESID 225 (G): H 8.494 8.494 8.707 -0.213 RESID 226 (L): N 121.051 121.051 123.142 -2.091 RESID 226 (L): HA 4.896 4.896 4.499 0.397 RESID 226 (L): C 175.483 175.483 175.161 0.322 RESID 226 (L): CA 53.933 53.933 54.186 -0.253 RESID 226 (L): CB 45.396 45.396 41.101 4.295 RESID 226 (L): H 7.624 7.624 7.290 0.334 RESID 227 (V): N 127.451 127.451 126.106 1.345 RESID 227 (V): HA 4.372 4.372 4.063 0.309 RESID 227 (V): C 176.433 176.433 174.820 1.613 RESID 227 (V): CA 61.598 61.598 60.789 0.809 RESID 227 (V): CB 34.819 34.819 34.525 0.294 RESID 227 (V): H 8.509 8.509 8.829 -0.320 RESID 228 (W): N 129.260 129.260 125.104 4.156 RESID 228 (W): HA 4.707 4.707 5.124 -0.417 RESID 228 (W): C 177.117 177.117 176.437 0.680 RESID 228 (W): CA 58.314 58.314 56.529 1.785 RESID 228 (W): CB 31.472 31.472 32.074 -0.602 RESID 228 (W): H 8.964 8.964 8.513 0.451 RESID 229 (G): N 114.266 114.266 107.786 6.480 RESID 229 (G): C 173.195 173.195 172.747 0.448 RESID 229 (G): CA 43.825 43.825 43.756 0.069 RESID 229 (G): H 9.276 9.276 8.841 0.434 RESID 230 (A): N 126.413 126.413 120.402 6.011 RESID 230 (A): HA 4.461 4.461 4.421 0.040 RESID 230 (A): C 176.697 176.697 176.780 -0.083 RESID 230 (A): CA 52.641 52.641 52.717 -0.076 RESID 230 (A): CB 20.193 20.193 19.334 0.859 RESID 230 (A): H 8.529 8.529 8.246 0.283 RESID 231 (S): N 112.657 112.657 116.629 -3.972 RESID 231 (S): HA 5.635 5.635 5.607 0.028 RESID 231 (S): C 173.615 173.615 173.889 -0.274 RESID 231 (S): CA 56.365 56.365 56.857 -0.492 RESID 231 (S): CB 67.268 67.268 64.889 2.379 RESID 231 (S): H 8.749 8.749 8.440 0.309 RESID 232 (K): N 117.242 117.242 122.791 -5.549 RESID 232 (K): HA 4.560 4.560 4.741 -0.181 RESID 232 (K): C 173.989 173.989 174.098 -0.109 RESID 232 (K): CA 55.400 55.400 55.032 0.368 RESID 232 (K): CB 36.194 36.194 35.223 0.971 RESID 232 (K): H 8.878 8.878 9.088 -0.210 RESID 233 (L): N 121.600 121.600 118.896 2.704 RESID 233 (L): HA 5.335 5.335 5.325 0.010 RESID 233 (L): C 177.491 177.491 175.711 1.780 RESID 233 (L): CA 53.444 53.444 53.425 0.019 RESID 233 (L): CB 42.834 42.834 43.555 -0.721 RESID 233 (L): H 8.563 8.563 8.524 0.039 RESID 234 (V): N 124.838 124.838 121.428 3.410 RESID 234 (V): HA 4.645 4.645 4.595 0.050 RESID 234 (V): C 173.901 173.901 173.911 -0.010 RESID 234 (V): CA 59.264 59.264 59.050 0.214 RESID 234 (V): CB 35.101 35.101 33.968 1.133 RESID 234 (V): H 8.943 8.943 8.936 0.007 RESID 235 (P): HA 4.643 4.643 4.512 0.131 RESID 235 (P): C 177.132 177.132 175.967 1.165 RESID 235 (P): CA 63.699 63.699 63.028 0.671 RESID 235 (P): CB 32.533 32.533 31.899 0.634 RESID 236 (V): N 118.154 118.154 121.611 -3.457 RESID 236 (V): HA 4.445 4.445 4.591 -0.146 RESID 236 (V): C 175.577 175.577 175.984 -0.407 RESID 236 (V): CA 61.591 61.591 62.043 -0.452 RESID 236 (V): CB 32.572 32.572 33.064 -0.492 RESID 236 (V): H 8.542 8.542 8.079 0.463 RESID 237 (G): N 110.140 110.140 108.879 1.261 RESID 237 (G): C 174.020 174.020 172.989 1.031 RESID 237 (G): CA 45.031 45.031 44.267 0.764 RESID 237 (G): H 7.768 7.768 7.540 0.228 RESID 238 (Y): HA 4.225 4.225 4.403 -0.178 RESID 238 (Y): C 176.091 176.091 176.645 -0.554 RESID 238 (Y): CA 59.020 59.020 57.938 1.083 RESID 238 (Y): CB 35.844 35.844 37.108 -1.264 RESID 239 (G): N 107.953 107.953 113.454 -5.501 RESID 239 (G): C 173.911 173.911 174.155 -0.244 RESID 239 (G): CA 45.713 45.713 45.338 0.375 RESID 239 (G): H 8.384 8.384 8.404 -0.020 RESID 240 (I): N 120.226 120.226 124.009 -3.783 RESID 240 (I): HA 4.164 4.164 3.996 0.168 RESID 240 (I): C 175.701 175.701 174.904 0.797 RESID 240 (I): CA 60.632 60.632 62.158 -1.526 RESID 240 (I): CB 38.904 38.904 38.120 0.784 RESID 240 (I): H 7.760 7.760 7.680 0.080 RESID 241 (R): N 126.823 126.823 126.050 0.773 RESID 241 (R): HA 5.014 5.014 5.071 -0.057 RESID 241 (R): C 174.300 174.300 175.167 -0.867 RESID 241 (R): CA 54.670 54.670 54.255 0.415 RESID 241 (R): CB 32.922 32.922 34.053 -1.131 RESID 241 (R): H 8.808 8.808 8.265 0.543 RESID 242 (K): N 115.451 115.451 119.881 -4.430 RESID 242 (K): HA 4.826 4.826 4.669 0.157 RESID 242 (K): C 174.347 174.347 174.804 -0.457 RESID 242 (K): CA 53.377 53.377 54.229 -0.852 RESID 242 (K): CB 34.960 34.960 35.055 -0.095 RESID 242 (K): H 8.706 8.706 8.858 -0.152 RESID 243 (L): N 122.960 122.960 124.795 -1.835 RESID 243 (L): HA 4.739 4.739 4.784 -0.045 RESID 243 (L): C 174.347 174.347 175.060 -0.713 RESID 243 (L): CA 54.009 54.009 53.458 0.551 RESID 243 (L): CB 44.167 44.167 43.065 1.102 RESID 243 (L): H 8.622 8.622 8.912 -0.290 RESID 244 (Q): N 129.598 129.598 128.811 0.787 RESID 244 (Q): HA 5.954 5.954 5.227 0.727 RESID 244 (Q): C 174.985 174.985 174.269 0.716 RESID 244 (Q): CA 54.799 54.799 54.483 0.316 RESID 244 (Q): CB 32.411 32.411 30.437 1.974 RESID 244 (Q): H 9.210 9.210 9.216 -0.006 RESID 245 (I): N 125.882 125.882 127.708 -1.826 RESID 245 (I): HA 5.099 5.099 4.488 0.611 RESID 245 (I): C 171.419 171.419 173.116 -1.697 RESID 245 (I): CA 59.125 59.125 58.869 0.256 RESID 245 (I): CB 42.751 42.751 41.702 1.049 RESID 245 (I): H 9.487 9.487 9.123 0.364 RESID 246 (Q): N 128.336 128.336 130.062 -1.726 RESID 246 (Q): HA 5.480 5.480 4.984 0.496 RESID 246 (Q): C 175.561 175.561 175.125 0.436 RESID 246 (Q): CA 54.438 54.438 54.822 -0.384 RESID 246 (Q): CB 31.554 31.554 30.620 0.934 RESID 246 (Q): H 8.379 8.379 8.369 0.010 RESID 247 (C): N 116.801 116.801 124.398 -7.597 RESID 247 (C): HA 5.114 5.114 5.392 -0.278 RESID 247 (C): C 172.075 172.075 172.774 -0.699 RESID 247 (C): CA 56.345 56.345 55.149 1.196 RESID 247 (C): CB 32.050 32.050 30.038 2.012 RESID 247 (C): H 9.249 9.249 9.296 -0.047 RESID 248 (V): N 120.600 120.600 125.063 -4.463 RESID 248 (V): HA 5.026 5.026 5.096 -0.070 RESID 248 (V): C 176.256 176.256 175.034 1.222 RESID 248 (V): CA 61.248 61.248 61.141 0.107 RESID 248 (V): CB 34.444 34.444 33.524 0.920 RESID 248 (V): H 8.394 8.394 9.003 -0.609 RESID 249 (V): N 119.250 119.250 121.618 -2.368 RESID 249 (V): HA 5.631 5.631 5.184 0.447 RESID 249 (V): C 175.657 175.657 174.608 1.049 RESID 249 (V): CA 57.398 57.398 58.448 -1.050 RESID 249 (V): CB 35.514 35.514 34.593 0.921 RESID 249 (V): H 8.944 8.944 9.053 -0.109 RESID 250 (E): HA 4.708 4.708 4.675 0.033 RESID 250 (E): C 176.890 176.890 176.765 0.125 RESID 250 (E): CA 55.195 55.195 54.590 0.605 RESID 250 (E): CB 29.683 29.683 30.712 -1.030 RESID 251 (D): N 127.976 127.976 129.070 -1.094 RESID 251 (D): HA 4.309 4.309 4.653 -0.344 RESID 251 (D): C 176.900 176.900 177.278 -0.378 RESID 251 (D): CA 57.111 57.111 57.395 -0.284 RESID 251 (D): CB 40.816 40.816 40.685 0.131 RESID 251 (D): H 8.357 8.357 8.733 -0.376 RESID 252 (D): N 115.190 115.190 118.515 -3.325 RESID 252 (D): HA 4.405 4.405 4.483 -0.078 RESID 252 (D): C 176.293 176.293 177.123 -0.830 RESID 252 (D): CA 55.525 55.525 56.547 -1.022 RESID 252 (D): CB 40.375 40.375 40.908 -0.533 RESID 252 (D): H 9.054 9.054 8.035 1.019 RESID 253 (K): N 117.202 117.202 116.767 0.435 RESID 253 (K): HA 4.423 4.423 4.439 -0.016 RESID 253 (K): C 176.510 176.510 176.716 -0.206 RESID 253 (K): CA 58.155 58.155 57.051 1.103 RESID 253 (K): CB 36.643 36.643 35.354 1.289 RESID 253 (K): H 7.920 7.920 7.850 0.070 RESID 254 (V): N 119.558 119.558 118.990 0.568 RESID 254 (V): HA 4.205 4.205 4.222 -0.017 RESID 254 (V): C 173.398 173.398 174.738 -1.340 RESID 254 (V): CA 62.024 62.024 61.023 1.001 RESID 254 (V): CB 35.209 35.209 34.409 0.800 RESID 254 (V): H 7.850 7.850 8.336 -0.486 RESID 255 (G): N 111.966 111.966 110.761 1.205 RESID 255 (G): C 174.736 174.736 175.355 -0.619 RESID 255 (G): CA 43.332 43.332 43.769 -0.437 RESID 255 (G): H 7.421 7.421 8.254 -0.833 RESID 256 (T): N 111.192 111.192 113.129 -1.937 RESID 256 (T): HA 3.714 3.714 3.999 -0.285 RESID 256 (T): C 174.767 174.767 176.096 -1.329 RESID 256 (T): CA 65.953 65.953 65.110 0.843 RESID 256 (T): CB 67.216 67.216 68.835 -1.619 RESID 256 (T): H 8.683 8.683 8.821 -0.138 RESID 257 (D): N 121.124 121.124 122.099 -0.975 RESID 257 (D): HA 4.351 4.351 4.459 -0.108 RESID 257 (D): C 178.425 178.425 178.131 0.294 RESID 257 (D): CA 57.268 57.268 58.048 -0.780 RESID 257 (D): CB 39.437 39.437 40.271 -0.834 RESID 257 (D): H 8.517 8.517 8.350 0.167 RESID 258 (L): N 123.141 123.141 118.067 5.074 RESID 258 (L): HA 4.270 4.270 4.182 0.088 RESID 258 (L): C 178.425 178.425 178.949 -0.524 RESID 258 (L): CA 57.470 57.470 57.834 -0.364 RESID 258 (L): CB 41.854 41.854 41.047 0.807 RESID 258 (L): H 7.607 7.607 7.625 -0.018 RESID 259 (L): N 117.391 117.391 117.159 0.232 RESID 259 (L): HA 3.896 3.896 4.164 -0.268 RESID 259 (L): C 178.456 178.456 178.691 -0.235 RESID 259 (L): CA 58.170 58.170 58.300 -0.130 RESID 259 (L): CB 42.297 42.297 40.712 1.585 RESID 259 (L): H 7.468 7.468 7.604 -0.136 RESID 260 (E): N 116.897 116.897 120.854 -3.957 RESID 260 (E): HA 3.723 3.723 3.989 -0.266 RESID 260 (E): C 179.172 179.172 179.489 -0.317 RESID 260 (E): CA 61.116 61.116 59.728 1.388 RESID 260 (E): CB 29.643 29.643 29.249 0.394 RESID 260 (E): H 8.263 8.263 8.458 -0.195 RESID 261 (E): N 120.890 120.890 119.497 1.393 RESID 261 (E): HA 3.897 3.897 4.049 -0.152 RESID 261 (E): C 178.773 178.773 179.289 -0.516 RESID 261 (E): CA 59.584 59.584 59.270 0.314 RESID 261 (E): CB 29.851 29.851 29.288 0.563 RESID 261 (E): H 8.040 8.040 8.231 -0.191 RESID 262 (E): N 116.104 116.104 119.039 -2.935 RESID 262 (E): HA 4.046 4.046 3.974 0.072 RESID 262 (E): C 178.814 178.814 179.416 -0.602 RESID 262 (E): CA 58.733 58.733 59.085 -0.352 RESID 262 (E): CB 29.689 29.689 29.586 0.103 RESID 262 (E): H 8.415 8.415 7.774 0.641 RESID 263 (I): N 118.064 118.064 118.473 -0.409 RESID 263 (I): HA 4.014 4.014 4.137 -0.123 RESID 263 (I): C 177.631 177.631 177.872 -0.241 RESID 263 (I): CA 65.569 65.569 65.116 0.453 RESID 263 (I): CB 39.009 39.009 37.886 1.123 RESID 263 (I): H 8.261 8.261 8.434 -0.173 RESID 264 (T): N 108.088 108.088 112.675 -4.587 RESID 264 (T): HA 3.740 3.740 4.268 -0.528 RESID 264 (T): C 176.044 176.044 175.937 0.107 RESID 264 (T): CA 65.209 65.209 65.114 0.095 RESID 264 (T): CB 69.049 69.049 68.694 0.355 RESID 264 (T): H 8.099 8.099 8.285 -0.186 RESID 265 (K): N 119.548 119.548 120.473 -0.925 RESID 265 (K): HA 4.169 4.169 4.216 -0.047 RESID 265 (K): C 178.830 178.830 178.652 0.178 RESID 265 (K): CA 58.679 58.679 58.719 -0.040 RESID 265 (K): CB 32.065 32.065 32.633 -0.568 RESID 265 (K): H 7.062 7.062 7.553 -0.491 RESID 266 (F): N 121.515 121.515 119.147 2.368 RESID 266 (F): HA 5.099 5.099 4.448 0.651 RESID 266 (F): C 177.631 177.631 177.590 0.041 RESID 266 (F): CA 57.655 57.655 59.801 -2.147 RESID 266 (F): CB 35.356 35.356 38.079 -2.723 RESID 266 (F): H 7.418 7.418 8.019 -0.601 RESID 267 (E): N 122.420 122.420 119.955 2.465 RESID 267 (E): HA 4.509 4.509 4.195 0.314 RESID 267 (E): C 177.662 177.662 178.423 -0.761 RESID 267 (E): CA 58.743 58.743 58.998 -0.255 RESID 267 (E): CB 30.502 30.502 28.544 1.958 RESID 267 (E): H 8.042 8.042 8.034 0.008 RESID 268 (E): N 119.800 119.800 118.076 1.724 RESID 268 (E): HA 4.005 4.005 4.136 -0.131 RESID 268 (E): C 176.713 176.713 178.022 -1.309 RESID 268 (E): CA 58.770 58.770 58.705 0.066 RESID 268 (E): CB 28.755 28.755 29.399 -0.644 RESID 268 (E): H 9.408 9.408 7.862 1.546 RESID 269 (H): N 113.028 113.028 113.859 -0.831 RESID 269 (H): HA 5.117 5.117 5.064 0.053 RESID 269 (H): C 173.958 173.958 174.119 -0.161 RESID 269 (H): CA 57.551 57.551 56.583 0.968 RESID 269 (H): CB 35.223 35.223 33.063 2.160 RESID 269 (H): H 7.479 7.479 8.351 -0.872 RESID 270 (V): N 116.766 116.766 119.435 -2.669 RESID 270 (V): HA 3.596 3.596 4.197 -0.601 RESID 270 (V): C 173.273 173.273 175.136 -1.863 RESID 270 (V): CA 62.967 62.967 61.463 1.504 RESID 270 (V): CB 33.871 33.871 33.541 0.330 RESID 270 (V): H 8.107 8.107 7.616 0.491 RESID 271 (Q): N 126.360 126.360 127.187 -0.827 RESID 271 (Q): HA 2.784 2.784 3.267 -0.483 RESID 271 (Q): C 175.779 175.779 175.416 0.363 RESID 271 (Q): CA 56.392 56.392 56.688 -0.296 RESID 271 (Q): CB 28.853 28.853 29.449 -0.596 RESID 271 (Q): H 8.516 8.516 8.681 -0.166 RESID 272 (S): N 109.030 109.030 113.619 -4.589 RESID 272 (S): HA 4.405 4.405 4.660 -0.255 RESID 272 (S): C 171.294 171.294 172.632 -1.338 RESID 272 (S): CA 57.837 57.837 57.291 0.546 RESID 272 (S): CB 65.344 65.344 66.510 -1.166 RESID 272 (S): H 7.348 7.348 7.645 -0.297 RESID 273 (V): N 119.322 119.322 124.767 -5.445 RESID 273 (V): HA 5.023 5.023 4.214 0.809 RESID 273 (V): C 172.977 172.977 174.551 -1.574 RESID 273 (V): CA 60.101 60.101 61.852 -1.751 RESID 273 (V): CB 35.269 35.269 32.770 2.499 RESID 273 (V): H 8.598 8.598 8.529 0.069 RESID 274 (D): N 124.380 124.380 128.156 -3.776 RESID 274 (D): HA 5.090 5.090 4.916 0.174 RESID 274 (D): C 174.814 174.814 174.772 0.042 RESID 274 (D): CA 52.566 52.566 52.577 -0.011 RESID 274 (D): CB 45.145 45.145 45.047 0.098 RESID 274 (D): H 8.906 8.906 8.055 0.851 RESID 275 (I): N 122.948 122.948 121.402 1.546 RESID 275 (I): HA 4.218 4.218 4.515 -0.297 RESID 275 (I): C 175.328 175.328 176.094 -0.766 RESID 275 (I): CA 60.650 60.650 59.128 1.522 RESID 275 (I): CB 36.145 36.145 36.334 -0.189 RESID 275 (I): H 8.912 8.912 8.647 0.265 RESID 276 (A): N 133.690 133.690 130.820 2.870 RESID 276 (A): HA 4.323 4.323 4.315 0.008 RESID 276 (A): C 177.974 177.974 176.929 1.045 RESID 276 (A): CA 53.568 53.568 53.240 0.328 RESID 276 (A): CB 19.325 19.325 20.396 -1.071 RESID 276 (A): H 9.008 9.008 9.002 0.006 RESID 277 (A): N 118.383 118.383 117.004 1.379 RESID 277 (A): HA 4.505 4.505 4.514 -0.009 RESID 277 (A): C 174.892 174.892 174.267 0.625 RESID 277 (A): CA 52.726 52.726 51.842 0.884 RESID 277 (A): CB 21.783 21.783 20.857 0.926 RESID 277 (A): H 7.991 7.991 7.530 0.461 RESID 278 (F): N 122.104 122.104 122.112 -0.008 RESID 278 (F): HA 5.132 5.132 5.378 -0.246 RESID 278 (F): C 173.966 173.966 174.138 -0.172 RESID 278 (F): CA 57.350 57.350 56.889 0.461 RESID 278 (F): CB 41.331 41.331 41.999 -0.668 RESID 278 (F): H 8.426 8.426 8.597 -0.171 RESID 279 (N): N 123.277 123.277 126.961 -3.684 RESID 279 (N): HA 5.017 5.017 5.057 -0.040 RESID 279 (N): C 173.335 173.335 173.360 -0.025 RESID 279 (N): CA 52.589 52.589 52.570 0.019 RESID 279 (N): CB 42.676 42.676 41.951 0.725 RESID 279 (N): H 8.729 8.729 8.771 -0.042 RESID 280 (K): N 123.692 123.692 124.136 -0.444 RESID 280 (K): HA 4.551 4.551 4.333 0.218 RESID 280 (K): C 176.417 176.417 175.643 0.774 RESID 280 (K): CA 56.797 56.797 56.552 0.245 RESID 280 (K): CB 32.487 32.487 32.699 -0.212 RESID 280 (K): H 8.636 8.636 8.445 0.191 N HA C CA CB H RESID 151 (G): -1.278 ----- 1.438 0.243 ----- -0.231 RESID 152 (S): 0.867 -0.240 1.321 -0.261 -0.701 -0.061 RESID 153 (E): 2.783 -0.011 0.561 -0.344 -1.181 0.052 RESID 154 (D): -1.673 0.158 -1.276 -2.236 -0.070 0.147 RESID 155 (D): 5.364 -0.064 1.062 0.284 -0.167 -0.024 RESID 156 (D): 2.591 -0.118 0.972 2.081 -1.957 0.518 RESID 157 (I): 0.979 -0.036 0.595 0.249 0.103 -0.266 RESID 158 (D): -2.816 -0.189 0.738 0.824 -0.829 -0.050 RESID 159 (L): -4.609 -0.028 1.313 1.897 1.730 -0.550 RESID 160 (F): 0.994 0.453 0.401 -0.578 3.010 0.123 RESID 161 (G): 2.977 ----- -0.005 -0.026 ----- -0.501 RESID 162 (S): -1.615 0.202 -0.056 -0.629 0.864 0.310 RESID 163 (D): -2.202 -0.021 0.970 0.846 -0.529 -0.096 RESID 164 (N): -3.801 -0.077 1.403 -0.240 -0.390 -0.260 RESID 165 (E): -4.482 -0.376 0.281 0.877 0.437 -0.256 RESID 166 (E): -4.254 -0.268 0.507 0.221 -0.165 -0.055 RESID 167 (E): 3.612 -0.004 -0.569 -0.098 2.414 -0.100 RESID 168 (D): 4.517 0.301 -0.742 -2.102 0.737 -0.207 RESID 169 (K): 4.244 0.077 -0.599 -0.754 0.442 0.821 RESID 170 (E): 0.065 0.002 -0.725 -0.077 0.290 0.677 RESID 171 (A): 1.529 0.156 0.289 -0.709 0.369 -0.274 RESID 172 (A): 1.612 0.108 0.063 -0.226 0.115 0.153 RESID 173 (Q): 0.692 0.016 -0.114 0.036 -0.169 0.488 RESID 174 (L): -0.082 0.048 0.387 -0.230 0.030 -0.762 RESID 175 (R): 1.154 -0.009 -0.073 0.083 0.782 -0.292 RESID 176 (E): -1.900 0.030 0.189 -0.347 0.897 0.227 RESID 177 (E): 0.680 0.106 -0.300 -0.294 0.100 0.182 RESID 178 (R): 0.569 0.035 -0.251 0.189 -0.227 -0.048 RESID 179 (L): 1.856 0.117 0.185 -0.160 0.438 -0.269 RESID 180 (R): 1.838 0.239 -0.696 -1.910 0.101 0.374 RESID 181 (Q): 0.303 0.029 -0.996 -1.065 1.611 0.355 RESID 182 (Y): -0.424 0.336 0.248 -1.721 -0.004 -0.433 RESID 183 (A): 3.217 -0.028 -0.242 -0.154 -0.472 0.179 RESID 184 (E): 0.197 0.189 -1.321 -1.516 0.125 -0.131 RESID 185 (K): 5.054 0.031 -0.923 0.009 0.556 -0.253 RESID 186 (K): 1.110 0.099 -0.507 -0.024 0.182 0.774 RESID 187 (A): 2.186 0.001 0.921 -0.962 -0.591 -0.064 RESID 188 (K): 4.134 -0.142 2.076 -0.043 -0.360 0.138 RESID 189 (K): 1.234 -0.054 0.230 0.372 -2.209 -0.172 RESID 190 (P): ----- 0.084 0.096 -1.036 -0.006 ----- RESID 191 (A): 2.496 -0.248 0.340 1.189 -0.563 0.609 RESID 192 (L): -0.854 0.172 0.180 -0.991 -0.048 -0.280 RESID 193 (V): 3.559 -0.182 -0.625 -1.096 1.317 0.855 RESID 194 (A): -2.135 -0.364 1.436 1.863 -2.191 -1.067 RESID 195 (K): 1.788 0.161 0.760 0.839 1.528 0.070 RESID 196 (S): -3.239 0.271 -0.976 1.208 0.147 -0.301 RESID 197 (S): -2.525 0.171 1.004 -0.840 0.453 0.236 RESID 198 (I): -1.011 -0.061 -1.409 0.670 1.357 -0.210 RESID 199 (L): -0.052 0.149 -0.470 -0.726 2.880 -0.372 RESID 200 (L): 1.239 -0.059 -1.047 0.552 0.431 0.142 RESID 201 (D): -0.999 0.357 -0.471 -0.369 2.361 0.184 RESID 202 (V): 1.242 0.156 -0.588 -0.267 0.838 0.733 RESID 203 (K): -1.453 0.107 -0.082 0.559 -1.671 0.072 RESID 204 (P): ----- 0.830 -0.008 -0.809 1.362 ----- RESID 205 (W): -1.569 -0.241 0.270 0.601 0.415 -2.001 RESID 206 (D): -3.294 -0.242 -0.096 1.410 -2.472 0.084 RESID 207 (D): -3.928 -0.143 -1.050 -2.448 -1.362 0.181 RESID 208 (E): 2.246 0.229 1.117 -1.516 0.954 0.396 RESID 209 (T): 4.130 -0.120 0.123 1.730 0.953 0.088 RESID 210 (D): 0.577 0.013 -0.627 -0.437 -0.683 0.597 RESID 211 (M): -1.369 0.460 3.886 -3.391 -3.178 0.690 RESID 212 (A): 5.481 0.310 1.715 0.317 -0.774 0.178 RESID 213 (Q): 3.413 -0.150 0.060 0.611 0.398 -0.995 RESID 214 (L): -1.851 -0.520 -0.586 1.534 0.975 0.533 RESID 215 (E): -0.526 -0.468 -1.881 0.596 -1.295 0.016 RESID 216 (A): -0.986 -0.084 1.290 -0.065 -0.533 0.177 RESID 217 (C): -1.246 -0.330 0.402 0.976 -1.886 -0.065 RESID 218 (V): 1.755 -0.574 -2.132 1.757 0.334 -0.225 RESID 219 (R): -4.601 -1.159 -0.439 0.947 -0.184 0.148 RESID 220 (S): 1.056 -0.084 0.247 0.407 -0.441 -0.151 RESID 221 (I): 1.908 -0.030 -0.101 0.963 0.215 0.363 RESID 222 (Q): 2.129 0.207 0.229 -0.857 0.964 -0.101 RESID 223 (L): -1.775 -0.118 -0.150 -0.629 0.333 0.125 RESID 224 (D): -0.462 -0.220 -0.143 0.090 -0.990 -0.141 RESID 225 (G): -0.353 ----- -1.241 0.557 ----- -0.213 RESID 226 (L): -2.091 0.397 0.322 -0.253 4.295 0.334 RESID 227 (V): 1.345 0.309 1.613 0.809 0.294 -0.320 RESID 228 (W): 4.156 -0.417 0.680 1.785 -0.602 0.451 RESID 229 (G): 6.480 ----- 0.448 0.069 ----- 0.434 RESID 230 (A): 6.011 0.040 -0.083 -0.076 0.859 0.283 RESID 231 (S): -3.972 0.028 -0.274 -0.492 2.379 0.309 RESID 232 (K): -5.549 -0.181 -0.109 0.368 0.971 -0.210 RESID 233 (L): 2.704 0.010 1.780 0.019 -0.721 0.039 RESID 234 (V): 3.410 0.050 -0.010 0.214 1.133 0.007 RESID 235 (P): ----- 0.131 1.165 0.671 0.634 ----- RESID 236 (V): -3.457 -0.146 -0.407 -0.452 -0.492 0.463 RESID 237 (G): 1.261 ----- 1.031 0.764 ----- 0.228 RESID 238 (Y): ----- -0.178 -0.554 1.083 -1.264 ----- RESID 239 (G): -5.501 ----- -0.244 0.375 ----- -0.020 RESID 240 (I): -3.783 0.168 0.797 -1.526 0.784 0.080 RESID 241 (R): 0.773 -0.057 -0.867 0.415 -1.131 0.543 RESID 242 (K): -4.430 0.157 -0.457 -0.852 -0.095 -0.152 RESID 243 (L): -1.835 -0.045 -0.713 0.551 1.102 -0.290 RESID 244 (Q): 0.787 0.727 0.716 0.316 1.974 -0.006 RESID 245 (I): -1.826 0.611 -1.697 0.256 1.049 0.364 RESID 246 (Q): -1.726 0.496 0.436 -0.384 0.934 0.010 RESID 247 (C): -7.597 -0.278 -0.699 1.196 2.012 -0.047 RESID 248 (V): -4.463 -0.070 1.222 0.107 0.920 -0.609 RESID 249 (V): -2.368 0.447 1.049 -1.050 0.921 -0.109 RESID 250 (E): ----- 0.033 0.125 0.605 -1.030 ----- RESID 251 (D): -1.094 -0.344 -0.378 -0.284 0.131 -0.376 RESID 252 (D): -3.325 -0.078 -0.830 -1.022 -0.533 1.019 RESID 253 (K): 0.435 -0.016 -0.206 1.103 1.289 0.070 RESID 254 (V): 0.568 -0.017 -1.340 1.001 0.800 -0.486 RESID 255 (G): 1.205 ----- -0.619 -0.437 ----- -0.833 RESID 256 (T): -1.937 -0.285 -1.329 0.843 -1.619 -0.138 RESID 257 (D): -0.975 -0.108 0.294 -0.780 -0.834 0.167 RESID 258 (L): 5.074 0.088 -0.524 -0.364 0.807 -0.018 RESID 259 (L): 0.232 -0.268 -0.235 -0.130 1.585 -0.136 RESID 260 (E): -3.957 -0.266 -0.317 1.388 0.394 -0.195 RESID 261 (E): 1.393 -0.152 -0.516 0.314 0.563 -0.191 RESID 262 (E): -2.935 0.072 -0.602 -0.352 0.103 0.641 RESID 263 (I): -0.409 -0.123 -0.241 0.453 1.123 -0.173 RESID 264 (T): -4.587 -0.528 0.107 0.095 0.355 -0.186 RESID 265 (K): -0.925 -0.047 0.178 -0.040 -0.568 -0.491 RESID 266 (F): 2.368 0.651 0.041 -2.147 -2.723 -0.601 RESID 267 (E): 2.465 0.314 -0.761 -0.255 1.958 0.008 RESID 268 (E): 1.724 -0.131 -1.309 0.066 -0.644 1.546 RESID 269 (H): -0.831 0.053 -0.161 0.968 2.160 -0.872 RESID 270 (V): -2.669 -0.601 -1.863 1.504 0.330 0.491 RESID 271 (Q): -0.827 -0.483 0.363 -0.296 -0.596 -0.166 RESID 272 (S): -4.589 -0.255 -1.338 0.546 -1.166 -0.297 RESID 273 (V): -5.445 0.809 -1.574 -1.751 2.499 0.069 RESID 274 (D): -3.776 0.174 0.042 -0.011 0.098 0.851 RESID 275 (I): 1.546 -0.297 -0.766 1.522 -0.189 0.265 RESID 276 (A): 2.870 0.008 1.045 0.328 -1.071 0.006 RESID 277 (A): 1.379 -0.009 0.625 0.884 0.926 0.461 RESID 278 (F): -0.008 -0.246 -0.172 0.461 -0.668 -0.171 RESID 279 (N): -3.684 -0.040 -0.025 0.019 0.725 -0.042 RESID 280 (K): -0.444 0.218 0.774 0.245 -0.212 0.191 DATA CS_STAT_INFO N RMS: 2.849 ppm Count: 125 Average Difference: 0.135 +/- 2.857 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 138 Average Difference: 0.012 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.904 ppm Count: 131 Average Difference: -0.006 +/- 0.907 ppm DATA CS_STAT_INFO CA RMS: 0.959 ppm Count: 131 Average Difference: -0.040 +/- 0.962 ppm DATA CS_STAT_INFO CB RMS: 1.216 ppm Count: 124 Average Difference: -0.210 +/- 1.203 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 125 Average Difference: -0.022 +/- 0.446 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.487 4.487 4.377 0.110 RESID 150 (P): C 177.579 177.579 176.538 1.041 RESID 150 (P): CA 63.584 63.584 63.496 0.088 RESID 150 (P): CB 32.169 32.169 32.098 0.071 RESID 151 (G): N 111.196 111.196 105.499 5.697 RESID 151 (G): C 174.909 174.909 173.675 1.234 RESID 151 (G): CA 45.352 45.352 45.454 -0.102 RESID 151 (G): H 8.773 8.773 7.927 0.846 RESID 152 (S): N 115.921 115.921 117.522 -1.601 RESID 152 (S): HA 4.517 4.517 4.672 -0.155 RESID 152 (S): C 174.334 174.334 173.459 0.875 RESID 152 (S): CA 58.311 58.311 57.761 0.550 RESID 152 (S): CB 64.010 64.010 63.803 0.207 RESID 152 (S): H 8.244 8.244 8.060 0.184 RESID 153 (E): N 122.697 122.697 125.124 -2.427 RESID 153 (E): HA 4.322 4.322 4.308 0.014 RESID 153 (E): C 176.551 176.551 175.889 0.662 RESID 153 (E): CA 57.108 57.108 57.024 0.084 RESID 153 (E): CB 29.866 29.866 30.277 -0.412 RESID 153 (E): H 8.722 8.722 8.575 0.147 RESID 154 (D): N 120.310 120.310 121.811 -1.501 RESID 154 (D): HA 4.592 4.592 4.677 -0.085 RESID 154 (D): C 176.081 176.081 175.135 0.946 RESID 154 (D): CA 54.642 54.642 53.208 1.434 RESID 154 (D): CB 41.253 41.253 43.697 -2.444 RESID 154 (D): H 8.261 8.261 8.142 0.119 RESID 155 (D): N 120.450 120.450 120.908 -0.458 RESID 155 (D): HA 4.593 4.593 4.528 0.065 RESID 155 (D): C 176.088 176.088 175.393 0.695 RESID 155 (D): CA 54.520 54.520 54.966 -0.446 RESID 155 (D): CB 41.095 41.095 41.412 -0.317 RESID 155 (D): H 8.160 8.160 8.231 -0.071 RESID 156 (D): N 120.662 120.662 123.928 -3.266 RESID 156 (D): HA 4.596 4.596 4.711 -0.115 RESID 156 (D): C 176.305 176.305 176.898 -0.593 RESID 156 (D): CA 54.566 54.566 53.189 1.377 RESID 156 (D): CB 41.200 41.200 43.304 -2.104 RESID 156 (D): H 8.282 8.282 8.380 -0.098 RESID 157 (I): N 120.543 120.543 122.083 -1.540 RESID 157 (I): HA 4.097 4.097 4.119 -0.022 RESID 157 (I): C 175.969 175.969 175.999 -0.030 RESID 157 (I): CA 61.583 61.583 61.818 -0.235 RESID 157 (I): CB 39.023 39.023 38.274 0.749 RESID 157 (I): H 7.922 7.922 8.271 -0.349 RESID 158 (D): N 123.990 123.990 126.660 -2.670 RESID 158 (D): HA 4.595 4.595 4.467 0.128 RESID 158 (D): C 176.416 176.416 175.628 0.788 RESID 158 (D): CA 54.353 54.353 53.451 0.902 RESID 158 (D): CB 41.060 41.060 41.724 -0.664 RESID 158 (D): H 8.370 8.370 8.394 -0.024 RESID 159 (L): N 123.071 123.071 121.037 2.034 RESID 159 (L): HA 4.192 4.192 4.350 -0.158 RESID 159 (L): C 177.491 177.491 176.255 1.236 RESID 159 (L): CA 55.597 55.597 54.828 0.769 RESID 159 (L): CB 41.930 41.930 40.238 1.692 RESID 159 (L): H 8.100 8.100 8.283 -0.183 RESID 160 (F): N 119.602 119.602 124.683 -5.081 RESID 160 (F): HA 4.624 4.624 4.716 -0.092 RESID 160 (F): C 176.573 176.573 176.529 0.044 RESID 160 (F): CA 58.000 58.000 57.647 0.353 RESID 160 (F): CB 39.456 39.456 40.788 -1.331 RESID 160 (F): H 8.203 8.203 8.520 -0.317 RESID 161 (G): N 110.253 110.253 110.569 -0.316 RESID 161 (G): C 174.200 174.200 174.583 -0.383 RESID 161 (G): CA 45.527 45.527 44.992 0.535 RESID 161 (G): H 8.252 8.252 8.657 -0.405 RESID 162 (S): N 115.670 115.670 119.121 -3.451 RESID 162 (S): HA 4.517 4.517 4.789 -0.272 RESID 162 (S): C 174.334 174.334 174.222 0.112 RESID 162 (S): CA 58.337 58.337 58.480 -0.142 RESID 162 (S): CB 64.000 64.000 63.129 0.871 RESID 162 (S): H 8.264 8.264 8.268 -0.004 RESID 163 (D): N 122.200 122.200 125.035 -2.835 RESID 163 (D): HA 4.647 4.647 5.166 -0.519 RESID 163 (D): C 176.013 176.013 175.399 0.614 RESID 163 (D): CA 54.519 54.519 53.638 0.881 RESID 163 (D): CB 41.059 41.059 41.544 -0.485 RESID 163 (D): H 8.506 8.506 8.278 0.228 RESID 164 (N): N 118.818 118.818 118.965 -0.147 RESID 164 (N): HA 4.716 4.716 4.538 0.178 RESID 164 (N): C 175.342 175.342 176.844 -1.502 RESID 164 (N): CA 53.462 53.462 54.943 -1.481 RESID 164 (N): CB 39.187 39.187 38.270 0.917 RESID 164 (N): H 8.341 8.341 8.346 -0.005 RESID 165 (E): N 121.575 121.575 120.047 1.528 RESID 165 (E): HA 4.270 4.270 4.207 0.063 RESID 165 (E): C 176.842 176.842 176.856 -0.014 RESID 165 (E): CA 57.136 57.136 57.032 0.104 RESID 165 (E): CB 30.211 30.211 29.551 0.660 RESID 165 (E): H 8.458 8.458 8.144 0.314 RESID 166 (E): N 121.335 121.335 119.767 1.568 RESID 166 (E): HA 4.256 4.256 4.015 0.241 RESID 166 (E): C 176.842 176.842 174.828 2.014 RESID 166 (E): CA 57.100 57.100 57.408 -0.308 RESID 166 (E): CB 30.236 30.236 29.928 0.308 RESID 166 (E): H 8.410 8.410 8.288 0.122 RESID 167 (E): N 122.117 122.117 120.054 2.063 RESID 167 (E): HA 4.227 4.227 4.526 -0.299 RESID 167 (E): C 176.573 176.573 175.094 1.479 RESID 167 (E): CA 57.020 57.020 55.989 1.031 RESID 167 (E): CB 30.528 30.528 31.420 -0.892 RESID 167 (E): H 8.354 8.354 8.382 -0.028 RESID 168 (D): N 122.036 122.036 125.355 -3.319 RESID 168 (D): HA 4.628 4.628 4.646 -0.018 RESID 168 (D): C 176.800 176.800 176.996 -0.196 RESID 168 (D): CA 54.520 54.520 53.935 0.585 RESID 168 (D): CB 41.418 41.418 40.604 0.814 RESID 168 (D): H 8.383 8.383 8.763 -0.380 RESID 169 (K): N 123.209 123.209 125.024 -1.815 RESID 169 (K): HA 4.146 4.146 4.051 0.095 RESID 169 (K): C 178.320 178.320 177.976 0.344 RESID 169 (K): CA 58.378 58.378 58.903 -0.525 RESID 169 (K): CB 32.556 32.556 32.472 0.084 RESID 169 (K): H 8.409 8.409 7.968 0.441 RESID 170 (E): N 120.540 120.540 121.858 -1.318 RESID 170 (E): HA 4.152 4.152 4.050 0.102 RESID 170 (E): C 178.163 178.163 178.712 -0.549 RESID 170 (E): CA 58.318 58.318 59.438 -1.120 RESID 170 (E): CB 29.525 29.525 28.739 0.786 RESID 170 (E): H 8.351 8.351 8.168 0.183 RESID 171 (A): N 123.622 123.622 121.307 2.315 RESID 171 (A): HA 4.165 4.165 4.179 -0.014 RESID 171 (A): C 180.021 180.021 179.499 0.522 RESID 171 (A): CA 54.356 54.356 54.733 -0.377 RESID 171 (A): CB 18.497 18.497 18.176 0.321 RESID 171 (A): H 8.124 8.124 8.723 -0.599 RESID 172 (A): N 121.918 121.918 121.366 0.552 RESID 172 (A): HA 4.105 4.105 3.927 0.178 RESID 172 (A): C 179.820 179.820 179.742 0.078 RESID 172 (A): CA 54.824 54.824 55.313 -0.489 RESID 172 (A): CB 18.568 18.568 18.287 0.281 RESID 172 (A): H 8.252 8.252 7.956 0.296 RESID 173 (Q): N 118.383 118.383 117.896 0.487 RESID 173 (Q): HA 4.152 4.152 4.098 0.054 RESID 173 (Q): C 178.230 178.230 178.489 -0.259 RESID 173 (Q): CA 58.251 58.251 58.431 -0.180 RESID 173 (Q): CB 28.396 28.396 28.439 -0.043 RESID 173 (Q): H 8.105 8.105 7.995 0.110 RESID 174 (L): N 121.050 121.050 121.033 0.017 RESID 174 (L): HA 4.204 4.204 4.033 0.171 RESID 174 (L): C 179.014 179.014 179.087 -0.073 RESID 174 (L): CA 57.313 57.313 57.589 -0.276 RESID 174 (L): CB 41.732 41.732 41.707 0.025 RESID 174 (L): H 7.919 7.919 7.701 0.218 RESID 175 (R): N 120.404 120.404 118.205 2.199 RESID 175 (R): HA 4.051 4.051 3.971 0.080 RESID 175 (R): C 178.163 178.163 178.133 0.030 RESID 175 (R): CA 59.182 59.182 59.514 -0.332 RESID 175 (R): CB 30.196 30.196 29.584 0.612 RESID 175 (R): H 8.017 8.017 8.781 -0.764 RESID 176 (E): N 119.151 119.151 120.745 -1.594 RESID 176 (E): HA 4.065 4.065 4.056 0.009 RESID 176 (E): C 178.828 178.828 178.627 0.201 RESID 176 (E): CA 58.803 58.803 59.575 -0.772 RESID 176 (E): CB 29.940 29.940 29.497 0.443 RESID 176 (E): H 8.144 8.144 8.246 -0.102 RESID 177 (E): N 120.445 120.445 119.985 0.460 RESID 177 (E): HA 4.139 4.139 4.075 0.064 RESID 177 (E): C 178.566 178.566 179.365 -0.799 RESID 177 (E): CA 58.903 58.903 59.331 -0.428 RESID 177 (E): CB 29.559 29.559 29.499 0.060 RESID 177 (E): H 8.156 8.156 8.143 0.013 RESID 178 (R): N 120.130 120.130 119.362 0.768 RESID 178 (R): HA 4.126 4.126 4.444 -0.318 RESID 178 (R): C 178.656 178.656 179.328 -0.672 RESID 178 (R): CA 58.903 58.903 58.809 0.094 RESID 178 (R): CB 29.559 29.559 29.979 -0.420 RESID 178 (R): H 8.158 8.158 8.213 -0.055 RESID 179 (L): N 120.150 120.150 120.405 -0.255 RESID 179 (L): HA 4.193 4.193 4.049 0.144 RESID 179 (L): C 179.350 179.350 179.251 0.099 RESID 179 (L): CA 57.361 57.361 57.825 -0.464 RESID 179 (L): CB 41.831 41.831 41.400 0.431 RESID 179 (L): H 8.077 8.077 8.396 -0.319 RESID 180 (R): N 120.794 120.794 118.478 2.316 RESID 180 (R): HA 4.164 4.164 4.237 -0.073 RESID 180 (R): C 178.202 178.202 179.383 -1.181 RESID 180 (R): CA 58.243 58.243 57.569 0.674 RESID 180 (R): CB 30.176 30.176 29.510 0.666 RESID 180 (R): H 8.013 8.013 8.406 -0.393 RESID 181 (Q): N 119.140 119.140 119.289 -0.149 RESID 181 (Q): HA 4.149 4.149 4.065 0.084 RESID 181 (Q): C 177.603 177.603 178.158 -0.555 RESID 181 (Q): CA 57.776 57.776 58.858 -1.082 RESID 181 (Q): CB 29.926 29.926 28.808 1.117 RESID 181 (Q): H 8.143 8.143 8.134 0.009 RESID 182 (Y): N 120.122 120.122 121.631 -1.509 RESID 182 (Y): HA 4.432 4.432 4.108 0.324 RESID 182 (Y): C 176.839 176.839 176.739 0.100 RESID 182 (Y): CA 59.567 59.567 61.432 -1.865 RESID 182 (Y): CB 38.411 38.411 38.471 -0.060 RESID 182 (Y): H 8.099 8.099 8.289 -0.190 RESID 183 (A): N 123.102 123.102 119.886 3.216 RESID 183 (A): HA 4.145 4.145 4.117 0.028 RESID 183 (A): C 179.059 179.059 178.432 0.627 RESID 183 (A): CA 53.922 53.922 53.949 -0.027 RESID 183 (A): CB 18.804 18.804 18.324 0.480 RESID 183 (A): H 8.037 8.037 8.017 0.020 RESID 184 (E): N 119.151 119.151 119.765 -0.614 RESID 184 (E): HA 4.136 4.136 4.112 0.024 RESID 184 (E): C 177.626 177.626 178.571 -0.945 RESID 184 (E): CA 57.818 57.818 58.339 -0.521 RESID 184 (E): CB 30.045 30.045 29.780 0.265 RESID 184 (E): H 8.142 8.142 7.847 0.295 RESID 185 (K): N 120.890 120.890 117.759 3.131 RESID 185 (K): HA 4.171 4.171 4.140 0.031 RESID 185 (K): C 177.470 177.470 178.631 -1.161 RESID 185 (K): CA 58.602 58.602 58.843 -0.241 RESID 185 (K): CB 32.826 32.826 32.682 0.144 RESID 185 (K): H 8.017 8.017 7.927 0.090 RESID 186 (K): N 120.890 120.890 122.205 -1.315 RESID 186 (K): HA 4.191 4.191 4.248 -0.057 RESID 186 (K): C 176.653 176.653 174.598 2.055 RESID 186 (K): CA 57.625 57.625 55.491 2.134 RESID 186 (K): CB 32.767 32.767 30.947 1.820 RESID 186 (K): H 8.018 8.018 7.819 0.199 RESID 187 (A): N 123.740 123.740 123.916 -0.176 RESID 187 (A): HA 4.257 4.257 4.391 -0.134 RESID 187 (A): C 177.670 177.670 176.168 1.502 RESID 187 (A): CA 52.582 52.582 52.355 0.227 RESID 187 (A): CB 19.211 19.211 19.354 -0.143 RESID 187 (A): H 7.979 7.979 7.857 0.122 RESID 188 (K): N 120.535 120.535 121.584 -1.049 RESID 188 (K): HA 4.283 4.283 4.404 -0.121 RESID 188 (K): C 176.390 176.390 176.018 0.372 RESID 188 (K): CA 56.275 56.275 55.706 0.569 RESID 188 (K): CB 33.110 33.110 32.270 0.840 RESID 188 (K): H 8.086 8.086 8.401 -0.315 RESID 189 (K): N 124.424 124.424 126.470 -2.046 RESID 189 (K): HA 4.582 4.582 4.630 -0.048 RESID 189 (K): C 174.468 174.468 175.746 -1.278 RESID 189 (K): CA 54.310 54.310 53.261 1.049 RESID 189 (K): CB 32.637 32.637 33.354 -0.717 RESID 189 (K): H 8.273 8.273 8.420 -0.147 RESID 190 (P): HA 4.391 4.391 4.368 0.023 RESID 190 (P): C 176.462 176.462 176.576 -0.114 RESID 190 (P): CA 63.020 63.020 63.422 -0.402 RESID 190 (P): CB 32.070 32.070 31.741 0.329 RESID 191 (A): N 124.610 124.610 122.096 2.514 RESID 191 (A): HA 4.287 4.287 4.296 -0.009 RESID 191 (A): C 177.538 177.538 176.889 0.649 RESID 191 (A): CA 52.358 52.358 51.441 0.917 RESID 191 (A): CB 19.169 19.169 19.728 -0.559 RESID 191 (A): H 8.379 8.379 7.552 0.827 RESID 192 (L): N 122.190 122.190 121.453 0.737 RESID 192 (L): HA 4.370 4.370 4.255 0.115 RESID 192 (L): C 176.946 176.946 176.578 0.368 RESID 192 (L): CA 54.925 54.925 54.865 0.060 RESID 192 (L): CB 42.356 42.356 41.189 1.167 RESID 192 (L): H 8.213 8.213 8.234 -0.021 RESID 193 (V): N 122.217 122.217 125.708 -3.491 RESID 193 (V): HA 4.118 4.118 4.146 -0.028 RESID 193 (V): C 175.141 175.141 175.872 -0.731 RESID 193 (V): CA 61.616 61.616 62.415 -0.799 RESID 193 (V): CB 33.329 33.329 32.261 1.068 RESID 193 (V): H 8.098 8.098 8.302 -0.204 RESID 194 (A): N 129.928 129.928 131.964 -2.036 RESID 194 (A): HA 4.387 4.387 4.566 -0.179 RESID 194 (A): C 177.149 177.149 175.671 1.478 RESID 194 (A): CA 52.611 52.611 51.722 0.889 RESID 194 (A): CB 19.156 19.156 19.862 -0.706 RESID 194 (A): H 8.462 8.462 9.562 -1.100 RESID 195 (K): N 123.735 123.735 122.963 0.772 RESID 195 (K): HA 5.477 5.477 5.255 0.222 RESID 195 (K): C 176.417 176.417 175.544 0.873 RESID 195 (K): CA 55.436 55.436 54.947 0.489 RESID 195 (K): CB 37.688 37.688 36.818 0.870 RESID 195 (K): H 8.657 8.657 8.482 0.175 RESID 196 (S): N 115.838 115.838 118.758 -2.920 RESID 196 (S): HA 5.108 5.108 5.072 0.036 RESID 196 (S): C 171.888 171.888 172.760 -0.872 RESID 196 (S): CA 58.247 58.247 57.617 0.630 RESID 196 (S): CB 65.725 65.725 65.727 -0.002 RESID 196 (S): H 8.857 8.857 8.706 0.151 RESID 197 (S): N 118.057 118.057 121.228 -3.171 RESID 197 (S): HA 5.223 5.223 5.448 -0.225 RESID 197 (S): C 174.114 174.114 173.180 0.934 RESID 197 (S): CA 55.994 55.994 56.279 -0.285 RESID 197 (S): CB 64.110 64.110 63.768 0.342 RESID 197 (S): H 9.135 9.135 8.898 0.237 RESID 198 (I): N 127.665 127.665 128.444 -0.779 RESID 198 (I): HA 4.741 4.741 4.535 0.206 RESID 198 (I): C 173.818 173.818 175.381 -1.563 RESID 198 (I): CA 60.480 60.480 59.979 0.501 RESID 198 (I): CB 40.878 40.878 39.417 1.461 RESID 198 (I): H 9.031 9.031 8.697 0.334 RESID 199 (L): N 128.945 128.945 128.626 0.319 RESID 199 (L): HA 5.026 5.026 4.976 0.050 RESID 199 (L): C 175.234 175.234 175.714 -0.480 RESID 199 (L): CA 53.514 53.514 54.193 -0.679 RESID 199 (L): CB 45.520 45.520 42.487 3.033 RESID 199 (L): H 8.752 8.752 9.138 -0.386 RESID 200 (L): N 127.146 127.146 125.636 1.510 RESID 200 (L): HA 5.038 5.038 5.149 -0.111 RESID 200 (L): C 174.581 174.581 175.502 -0.921 RESID 200 (L): CA 54.232 54.232 53.669 0.563 RESID 200 (L): CB 44.702 44.702 44.621 0.081 RESID 200 (L): H 9.350 9.350 8.994 0.356 RESID 201 (D): N 121.528 121.528 121.681 -0.153 RESID 201 (D): HA 5.514 5.514 5.321 0.193 RESID 201 (D): C 175.779 175.779 175.916 -0.137 RESID 201 (D): CA 52.503 52.503 52.703 -0.201 RESID 201 (D): CB 43.726 43.726 42.364 1.362 RESID 201 (D): H 8.972 8.972 9.152 -0.180 RESID 202 (V): N 125.557 125.557 124.215 1.342 RESID 202 (V): HA 4.536 4.536 4.242 0.294 RESID 202 (V): C 174.736 174.736 174.996 -0.260 RESID 202 (V): CA 61.286 61.286 62.187 -0.901 RESID 202 (V): CB 32.529 32.529 32.763 -0.234 RESID 202 (V): H 9.815 9.815 9.119 0.696 RESID 203 (K): N 128.321 128.321 128.898 -0.577 RESID 203 (K): HA 4.818 4.818 4.849 -0.031 RESID 203 (K): C 174.191 174.191 174.161 0.030 RESID 203 (K): CA 53.757 53.757 52.597 1.160 RESID 203 (K): CB 32.670 32.670 35.028 -2.358 RESID 203 (K): H 8.752 8.752 8.677 0.075 RESID 204 (P): HA 5.454 5.454 4.653 0.801 RESID 204 (P): C 176.677 176.677 176.805 -0.128 RESID 204 (P): CA 61.390 61.390 62.373 -0.983 RESID 204 (P): CB 33.920 33.920 32.578 1.342 RESID 205 (W): N 117.327 117.327 120.526 -3.199 RESID 205 (W): HA 4.269 4.269 4.499 -0.230 RESID 205 (W): C 176.697 176.697 176.783 -0.086 RESID 205 (W): CA 60.695 60.695 59.804 0.891 RESID 205 (W): CB 30.586 30.586 30.057 0.529 RESID 205 (W): H 6.870 6.870 8.748 -1.878 RESID 206 (D): N 113.231 113.231 116.881 -3.650 RESID 206 (D): HA 4.605 4.605 4.859 -0.254 RESID 206 (D): C 175.608 175.608 176.407 -0.799 RESID 206 (D): CA 54.141 54.141 52.788 1.353 RESID 206 (D): CB 41.312 41.312 43.037 -1.725 RESID 206 (D): H 8.165 8.165 7.836 0.329 RESID 207 (D): N 115.430 115.430 120.141 -4.711 RESID 207 (D): HA 4.351 4.351 4.459 -0.108 RESID 207 (D): C 176.230 176.230 176.856 -0.626 RESID 207 (D): CA 55.425 55.425 56.864 -1.439 RESID 207 (D): CB 40.016 40.016 40.993 -0.978 RESID 207 (D): H 8.868 8.868 8.814 0.054 RESID 208 (E): N 120.067 120.067 116.421 3.646 RESID 208 (E): HA 4.442 4.442 4.216 0.226 RESID 208 (E): C 177.522 177.522 176.269 1.253 RESID 208 (E): CA 55.984 55.984 56.918 -0.934 RESID 208 (E): CB 30.494 30.494 30.069 0.425 RESID 208 (E): H 8.776 8.776 8.236 0.540 RESID 209 (T): N 120.588 120.588 117.875 2.713 RESID 209 (T): HA 4.169 4.169 4.250 -0.081 RESID 209 (T): C 174.207 174.207 173.671 0.536 RESID 209 (T): CA 64.722 64.722 63.621 1.101 RESID 209 (T): CB 70.012 70.012 69.378 0.634 RESID 209 (T): H 7.725 7.725 7.415 0.310 RESID 210 (D): N 127.978 127.978 127.467 0.511 RESID 210 (D): HA 4.579 4.579 4.554 0.025 RESID 210 (D): C 176.339 176.339 177.334 -0.995 RESID 210 (D): CA 54.042 54.042 54.447 -0.405 RESID 210 (D): CB 40.894 40.894 41.821 -0.927 RESID 210 (D): H 9.262 9.262 8.621 0.641 RESID 211 (M): N 125.896 125.896 125.583 0.313 RESID 211 (M): HA 4.590 4.590 4.249 0.341 RESID 211 (M): C 180.433 180.433 177.351 3.082 RESID 211 (M): CA 55.460 55.460 58.288 -2.828 RESID 211 (M): CB 29.162 29.162 32.593 -3.431 RESID 211 (M): H 8.858 8.858 8.568 0.290 RESID 212 (A): N 126.374 126.374 122.258 4.116 RESID 212 (A): HA 4.276 4.276 4.170 0.106 RESID 212 (A): C 181.102 181.102 179.307 1.795 RESID 212 (A): CA 55.227 55.227 55.058 0.169 RESID 212 (A): CB 17.521 17.521 18.038 -0.517 RESID 212 (A): H 8.366 8.366 8.263 0.103 RESID 213 (Q): N 121.014 121.014 118.262 2.752 RESID 213 (Q): HA 3.923 3.923 4.044 -0.121 RESID 213 (Q): C 178.114 178.114 178.164 -0.050 RESID 213 (Q): CA 58.183 58.183 57.929 0.254 RESID 213 (Q): CB 28.279 28.279 27.939 0.340 RESID 213 (Q): H 7.855 7.855 8.898 -1.043 RESID 214 (L): N 121.166 121.166 122.816 -1.650 RESID 214 (L): HA 3.345 3.345 3.933 -0.588 RESID 214 (L): C 178.005 178.005 178.893 -0.888 RESID 214 (L): CA 60.252 60.252 58.629 1.623 RESID 214 (L): CB 42.517 42.517 41.654 0.862 RESID 214 (L): H 8.192 8.192 7.758 0.434 RESID 215 (E): N 118.687 118.687 119.103 -0.416 RESID 215 (E): HA 3.324 3.324 3.900 -0.576 RESID 215 (E): C 176.604 176.604 178.678 -2.074 RESID 215 (E): CA 60.127 60.127 59.377 0.750 RESID 215 (E): CB 28.297 28.297 29.695 -1.398 RESID 215 (E): H 7.902 7.902 7.892 0.010 RESID 216 (A): N 120.792 120.792 121.748 -0.956 RESID 216 (A): HA 3.821 3.821 3.905 -0.084 RESID 216 (A): C 181.102 181.102 179.686 1.416 RESID 216 (A): CA 54.941 54.941 54.940 0.001 RESID 216 (A): CB 17.449 17.449 18.076 -0.627 RESID 216 (A): H 7.763 7.763 7.886 -0.123 RESID 217 (C): N 116.592 116.592 116.093 0.499 RESID 217 (C): HA 3.433 3.433 3.709 -0.276 RESID 217 (C): C 177.522 177.522 176.740 0.782 RESID 217 (C): CA 63.830 63.830 62.689 1.141 RESID 217 (C): CB 24.440 24.440 26.084 -1.643 RESID 217 (C): H 8.002 8.002 7.867 0.135 RESID 218 (V): N 121.495 121.495 119.754 1.741 RESID 218 (V): HA 3.171 3.171 3.929 -0.758 RESID 218 (V): C 175.732 175.732 177.855 -2.123 RESID 218 (V): CA 67.517 67.517 66.269 1.248 RESID 218 (V): CB 31.103 31.103 31.385 -0.282 RESID 218 (V): H 7.537 7.537 7.357 0.180 RESID 219 (R): N 112.233 112.233 116.371 -4.138 RESID 219 (R): HA 2.754 2.754 3.910 -1.156 RESID 219 (R): C 176.308 176.308 176.431 -0.123 RESID 219 (R): CA 58.195 58.195 57.221 0.974 RESID 219 (R): CB 29.262 29.262 29.823 -0.561 RESID 219 (R): H 7.839 7.839 7.660 0.179 RESID 220 (S): N 114.342 114.342 113.069 1.273 RESID 220 (S): HA 4.347 4.347 4.443 -0.096 RESID 220 (S): C 174.752 174.752 174.774 -0.022 RESID 220 (S): CA 59.704 59.704 58.085 1.619 RESID 220 (S): CB 63.381 63.381 63.636 -0.255 RESID 220 (S): H 7.469 7.469 7.623 -0.154 RESID 221 (I): N 125.718 125.718 125.379 0.339 RESID 221 (I): HA 4.038 4.038 4.080 -0.042 RESID 221 (I): C 175.405 175.405 175.406 -0.001 RESID 221 (I): CA 63.541 63.541 62.504 1.037 RESID 221 (I): CB 38.013 38.013 37.224 0.789 RESID 221 (I): H 7.755 7.755 7.490 0.265 RESID 222 (Q): N 130.962 130.962 129.162 1.800 RESID 222 (Q): HA 4.899 4.899 4.664 0.235 RESID 222 (Q): C 174.549 174.549 174.412 0.137 RESID 222 (Q): CA 54.505 54.505 55.318 -0.813 RESID 222 (Q): CB 30.211 30.211 28.967 1.244 RESID 222 (Q): H 8.553 8.553 8.610 -0.057 RESID 223 (L): N 124.833 124.833 126.204 -1.371 RESID 223 (L): HA 4.599 4.599 4.660 -0.061 RESID 223 (L): C 175.919 175.919 175.973 -0.054 RESID 223 (L): CA 53.188 53.188 53.368 -0.180 RESID 223 (L): CB 45.993 45.993 45.214 0.779 RESID 223 (L): H 8.275 8.275 8.120 0.155 RESID 224 (D): N 123.048 123.048 123.968 -0.920 RESID 224 (D): HA 4.354 4.354 4.562 -0.208 RESID 224 (D): C 176.433 176.433 176.876 -0.443 RESID 224 (D): CA 55.873 55.873 55.508 0.365 RESID 224 (D): CB 40.390 40.390 41.077 -0.687 RESID 224 (D): H 8.545 8.545 8.702 -0.157 RESID 225 (G): N 111.619 111.619 111.267 0.352 RESID 225 (G): C 172.261 172.261 173.334 -1.073 RESID 225 (G): CA 45.500 45.500 44.917 0.583 RESID 225 (G): H 8.494 8.494 8.760 -0.266 RESID 226 (L): N 121.051 121.051 122.812 -1.761 RESID 226 (L): HA 4.896 4.896 4.813 0.083 RESID 226 (L): C 175.483 175.483 175.233 0.250 RESID 226 (L): CA 53.933 53.933 54.090 -0.157 RESID 226 (L): CB 45.396 45.396 41.338 4.058 RESID 226 (L): H 7.624 7.624 7.357 0.267 RESID 227 (V): N 127.451 127.451 126.024 1.427 RESID 227 (V): HA 4.372 4.372 4.102 0.270 RESID 227 (V): C 176.433 176.433 174.554 1.879 RESID 227 (V): CA 61.598 61.598 60.474 1.124 RESID 227 (V): CB 34.819 34.819 34.800 0.019 RESID 227 (V): H 8.509 8.509 8.816 -0.307 RESID 228 (W): N 129.260 129.260 125.130 4.130 RESID 228 (W): HA 4.707 4.707 5.163 -0.456 RESID 228 (W): C 177.117 177.117 176.151 0.966 RESID 228 (W): CA 58.314 58.314 56.842 1.472 RESID 228 (W): CB 31.472 31.472 31.484 -0.012 RESID 228 (W): H 8.964 8.964 8.666 0.298 RESID 229 (G): N 114.266 114.266 109.245 5.021 RESID 229 (G): C 173.195 173.195 173.088 0.107 RESID 229 (G): CA 43.825 43.825 44.520 -0.695 RESID 229 (G): H 9.276 9.276 8.892 0.384 RESID 230 (A): N 126.413 126.413 123.149 3.264 RESID 230 (A): HA 4.461 4.461 4.774 -0.313 RESID 230 (A): C 176.697 176.697 176.159 0.538 RESID 230 (A): CA 52.641 52.641 51.501 1.141 RESID 230 (A): CB 20.193 20.193 20.272 -0.079 RESID 230 (A): H 8.529 8.529 8.403 0.126 RESID 231 (S): N 112.657 112.657 116.399 -3.742 RESID 231 (S): HA 5.635 5.635 5.621 0.014 RESID 231 (S): C 173.615 173.615 173.747 -0.132 RESID 231 (S): CA 56.365 56.365 56.678 -0.313 RESID 231 (S): CB 67.268 67.268 65.637 1.631 RESID 231 (S): H 8.749 8.749 8.401 0.348 RESID 232 (K): N 117.242 117.242 121.816 -4.574 RESID 232 (K): HA 4.560 4.560 4.770 -0.210 RESID 232 (K): C 173.989 173.989 174.275 -0.286 RESID 232 (K): CA 55.400 55.400 55.112 0.288 RESID 232 (K): CB 36.194 36.194 35.858 0.336 RESID 232 (K): H 8.878 8.878 9.156 -0.278 RESID 233 (L): N 121.600 121.600 120.149 1.451 RESID 233 (L): HA 5.335 5.335 5.467 -0.132 RESID 233 (L): C 177.491 177.491 175.572 1.919 RESID 233 (L): CA 53.444 53.444 53.073 0.371 RESID 233 (L): CB 42.834 42.834 43.358 -0.524 RESID 233 (L): H 8.563 8.563 8.601 -0.038 RESID 234 (V): N 124.838 124.838 124.597 0.241 RESID 234 (V): HA 4.645 4.645 4.581 0.064 RESID 234 (V): C 173.901 173.901 174.279 -0.378 RESID 234 (V): CA 59.264 59.264 58.719 0.545 RESID 234 (V): CB 35.101 35.101 33.383 1.718 RESID 234 (V): H 8.943 8.943 9.057 -0.114 RESID 235 (P): HA 4.643 4.643 4.374 0.269 RESID 235 (P): C 177.132 177.132 176.141 0.991 RESID 235 (P): CA 63.699 63.699 63.605 0.094 RESID 235 (P): CB 32.533 32.533 31.373 1.160 RESID 236 (V): N 118.154 118.154 121.554 -3.400 RESID 236 (V): HA 4.445 4.445 4.529 -0.084 RESID 236 (V): C 175.577 175.577 176.327 -0.750 RESID 236 (V): CA 61.591 61.591 62.004 -0.413 RESID 236 (V): CB 32.572 32.572 32.878 -0.306 RESID 236 (V): H 8.542 8.542 8.105 0.437 RESID 237 (G): N 110.140 110.140 107.913 2.227 RESID 237 (G): C 174.020 174.020 172.775 1.245 RESID 237 (G): CA 45.031 45.031 44.115 0.916 RESID 237 (G): H 7.768 7.768 7.577 0.191 RESID 238 (Y): HA 4.225 4.225 4.340 -0.115 RESID 238 (Y): C 176.091 176.091 176.735 -0.644 RESID 238 (Y): CA 59.020 59.020 58.329 0.691 RESID 238 (Y): CB 35.844 35.844 37.424 -1.580 RESID 239 (G): N 107.953 107.953 114.721 -6.768 RESID 239 (G): C 173.911 173.911 174.176 -0.265 RESID 239 (G): CA 45.713 45.713 44.905 0.808 RESID 239 (G): H 8.384 8.384 8.252 0.132 RESID 240 (I): N 120.226 120.226 125.157 -4.931 RESID 240 (I): HA 4.164 4.164 3.973 0.191 RESID 240 (I): C 175.701 175.701 175.185 0.516 RESID 240 (I): CA 60.632 60.632 61.935 -1.303 RESID 240 (I): CB 38.904 38.904 37.978 0.926 RESID 240 (I): H 7.760 7.760 7.806 -0.046 RESID 241 (R): N 126.823 126.823 126.419 0.404 RESID 241 (R): HA 5.014 5.014 4.813 0.201 RESID 241 (R): C 174.300 174.300 175.415 -1.115 RESID 241 (R): CA 54.670 54.670 54.634 0.036 RESID 241 (R): CB 32.922 32.922 33.121 -0.199 RESID 241 (R): H 8.808 8.808 8.197 0.611 RESID 242 (K): N 115.451 115.451 120.139 -4.688 RESID 242 (K): HA 4.826 4.826 4.748 0.078 RESID 242 (K): C 174.347 174.347 175.311 -0.964 RESID 242 (K): CA 53.377 53.377 55.063 -1.686 RESID 242 (K): CB 34.960 34.960 34.941 0.019 RESID 242 (K): H 8.706 8.706 8.872 -0.166 RESID 243 (L): N 122.960 122.960 126.510 -3.550 RESID 243 (L): HA 4.739 4.739 4.788 -0.049 RESID 243 (L): C 174.347 174.347 175.061 -0.714 RESID 243 (L): CA 54.009 54.009 53.570 0.439 RESID 243 (L): CB 44.167 44.167 42.483 1.684 RESID 243 (L): H 8.622 8.622 8.891 -0.269 RESID 244 (Q): N 129.598 129.598 128.910 0.688 RESID 244 (Q): HA 5.954 5.954 5.229 0.725 RESID 244 (Q): C 174.985 174.985 174.149 0.836 RESID 244 (Q): CA 54.799 54.799 54.524 0.275 RESID 244 (Q): CB 32.411 32.411 30.835 1.576 RESID 244 (Q): H 9.210 9.210 9.340 -0.130 RESID 245 (I): N 125.882 125.882 127.821 -1.939 RESID 245 (I): HA 5.099 5.099 4.572 0.527 RESID 245 (I): C 171.419 171.419 173.260 -1.841 RESID 245 (I): CA 59.125 59.125 58.983 0.142 RESID 245 (I): CB 42.751 42.751 41.874 0.877 RESID 245 (I): H 9.487 9.487 9.253 0.234 RESID 246 (Q): N 128.336 128.336 129.683 -1.347 RESID 246 (Q): HA 5.480 5.480 4.930 0.550 RESID 246 (Q): C 175.561 175.561 175.133 0.428 RESID 246 (Q): CA 54.438 54.438 54.840 -0.402 RESID 246 (Q): CB 31.554 31.554 30.815 0.739 RESID 246 (Q): H 8.379 8.379 8.580 -0.201 RESID 247 (C): N 116.801 116.801 123.548 -6.747 RESID 247 (C): HA 5.114 5.114 5.407 -0.293 RESID 247 (C): C 172.075 172.075 173.197 -1.122 RESID 247 (C): CA 56.345 56.345 55.325 1.020 RESID 247 (C): CB 32.050 32.050 30.776 1.274 RESID 247 (C): H 9.249 9.249 9.120 0.129 RESID 248 (V): N 120.600 120.600 123.557 -2.957 RESID 248 (V): HA 5.026 5.026 4.828 0.198 RESID 248 (V): C 176.256 176.256 174.809 1.447 RESID 248 (V): CA 61.248 61.248 61.322 -0.074 RESID 248 (V): CB 34.444 34.444 33.916 0.528 RESID 248 (V): H 8.394 8.394 9.010 -0.616 RESID 249 (V): N 119.250 119.250 120.989 -1.739 RESID 249 (V): HA 5.631 5.631 5.098 0.533 RESID 249 (V): C 175.657 175.657 174.816 0.841 RESID 249 (V): CA 57.398 57.398 58.430 -1.032 RESID 249 (V): CB 35.514 35.514 34.713 0.801 RESID 249 (V): H 8.944 8.944 8.986 -0.042 RESID 250 (E): HA 4.708 4.708 4.347 0.361 RESID 250 (E): C 176.890 176.890 176.383 0.507 RESID 250 (E): CA 55.195 55.195 55.041 0.154 RESID 250 (E): CB 29.683 29.683 29.464 0.219 RESID 251 (D): N 127.976 127.976 129.381 -1.405 RESID 251 (D): HA 4.309 4.309 4.687 -0.378 RESID 251 (D): C 176.900 176.900 177.328 -0.428 RESID 251 (D): CA 57.111 57.111 57.054 0.057 RESID 251 (D): CB 40.816 40.816 40.745 0.071 RESID 251 (D): H 8.357 8.357 8.689 -0.332 RESID 252 (D): N 115.190 115.190 117.754 -2.564 RESID 252 (D): HA 4.405 4.405 4.589 -0.184 RESID 252 (D): C 176.293 176.293 176.374 -0.081 RESID 252 (D): CA 55.525 55.525 56.066 -0.541 RESID 252 (D): CB 40.375 40.375 41.143 -0.768 RESID 252 (D): H 9.054 9.054 7.952 1.102 RESID 253 (K): N 117.202 117.202 116.995 0.207 RESID 253 (K): HA 4.423 4.423 4.506 -0.083 RESID 253 (K): C 176.510 176.510 176.721 -0.211 RESID 253 (K): CA 58.155 58.155 56.677 1.478 RESID 253 (K): CB 36.643 36.643 35.197 1.446 RESID 253 (K): H 7.920 7.920 7.788 0.132 RESID 254 (V): N 119.558 119.558 119.633 -0.075 RESID 254 (V): HA 4.205 4.205 4.203 0.002 RESID 254 (V): C 173.398 173.398 174.962 -1.564 RESID 254 (V): CA 62.024 62.024 61.269 0.755 RESID 254 (V): CB 35.209 35.209 33.557 1.652 RESID 254 (V): H 7.850 7.850 8.401 -0.551 RESID 255 (G): N 111.966 111.966 109.831 2.135 RESID 255 (G): C 174.736 174.736 175.294 -0.558 RESID 255 (G): CA 43.332 43.332 43.960 -0.628 RESID 255 (G): H 7.421 7.421 8.320 -0.899 RESID 256 (T): N 111.192 111.192 114.997 -3.805 RESID 256 (T): HA 3.714 3.714 3.931 -0.217 RESID 256 (T): C 174.767 174.767 175.887 -1.120 RESID 256 (T): CA 65.953 65.953 65.048 0.905 RESID 256 (T): CB 67.216 67.216 68.414 -1.198 RESID 256 (T): H 8.683 8.683 8.586 0.097 RESID 257 (D): N 121.124 121.124 121.852 -0.728 RESID 257 (D): HA 4.351 4.351 4.530 -0.179 RESID 257 (D): C 178.425 178.425 178.422 0.003 RESID 257 (D): CA 57.268 57.268 57.563 -0.295 RESID 257 (D): CB 39.437 39.437 40.390 -0.953 RESID 257 (D): H 8.517 8.517 8.575 -0.058 RESID 258 (L): N 123.141 123.141 118.184 4.957 RESID 258 (L): HA 4.270 4.270 4.201 0.069 RESID 258 (L): C 178.425 178.425 178.926 -0.501 RESID 258 (L): CA 57.470 57.470 57.560 -0.090 RESID 258 (L): CB 41.854 41.854 40.851 1.003 RESID 258 (L): H 7.607 7.607 7.727 -0.120 RESID 259 (L): N 117.391 117.391 117.570 -0.179 RESID 259 (L): HA 3.896 3.896 4.155 -0.259 RESID 259 (L): C 178.456 178.456 178.742 -0.286 RESID 259 (L): CA 58.170 58.170 58.003 0.167 RESID 259 (L): CB 42.297 42.297 40.944 1.353 RESID 259 (L): H 7.468 7.468 7.561 -0.093 RESID 260 (E): N 116.897 116.897 120.454 -3.557 RESID 260 (E): HA 3.723 3.723 3.940 -0.217 RESID 260 (E): C 179.172 179.172 179.263 -0.091 RESID 260 (E): CA 61.116 61.116 59.587 1.529 RESID 260 (E): CB 29.643 29.643 29.227 0.416 RESID 260 (E): H 8.263 8.263 8.210 0.053 RESID 261 (E): N 120.890 120.890 120.317 0.573 RESID 261 (E): HA 3.897 3.897 4.013 -0.116 RESID 261 (E): C 178.773 178.773 178.952 -0.179 RESID 261 (E): CA 59.584 59.584 59.099 0.485 RESID 261 (E): CB 29.851 29.851 29.300 0.551 RESID 261 (E): H 8.040 8.040 8.362 -0.322 RESID 262 (E): N 116.104 116.104 118.572 -2.468 RESID 262 (E): HA 4.046 4.046 3.938 0.108 RESID 262 (E): C 178.814 178.814 179.343 -0.529 RESID 262 (E): CA 58.733 58.733 58.943 -0.210 RESID 262 (E): CB 29.689 29.689 29.563 0.126 RESID 262 (E): H 8.415 8.415 7.669 0.746 RESID 263 (I): N 118.064 118.064 118.643 -0.579 RESID 263 (I): HA 4.014 4.014 4.066 -0.052 RESID 263 (I): C 177.631 177.631 177.849 -0.218 RESID 263 (I): CA 65.569 65.569 64.949 0.620 RESID 263 (I): CB 39.009 39.009 37.826 1.183 RESID 263 (I): H 8.261 8.261 8.154 0.107 RESID 264 (T): N 108.088 108.088 110.417 -2.329 RESID 264 (T): HA 3.740 3.740 4.281 -0.541 RESID 264 (T): C 176.044 176.044 175.827 0.217 RESID 264 (T): CA 65.209 65.209 64.741 0.468 RESID 264 (T): CB 69.049 69.049 68.852 0.197 RESID 264 (T): H 8.099 8.099 8.387 -0.288 RESID 265 (K): N 119.548 119.548 122.240 -2.692 RESID 265 (K): HA 4.169 4.169 4.166 0.003 RESID 265 (K): C 178.830 178.830 178.089 0.741 RESID 265 (K): CA 58.679 58.679 57.791 0.888 RESID 265 (K): CB 32.065 32.065 32.331 -0.266 RESID 265 (K): H 7.062 7.062 7.300 -0.238 RESID 266 (F): N 121.515 121.515 118.341 3.174 RESID 266 (F): HA 5.099 5.099 4.468 0.631 RESID 266 (F): C 177.631 177.631 177.453 0.178 RESID 266 (F): CA 57.655 57.655 58.869 -1.214 RESID 266 (F): CB 35.356 35.356 37.958 -2.602 RESID 266 (F): H 7.418 7.418 7.655 -0.237 RESID 267 (E): N 122.420 122.420 119.933 2.487 RESID 267 (E): HA 4.509 4.509 4.261 0.248 RESID 267 (E): C 177.662 177.662 178.425 -0.763 RESID 267 (E): CA 58.743 58.743 58.841 -0.098 RESID 267 (E): CB 30.502 30.502 28.520 1.982 RESID 267 (E): H 8.042 8.042 7.975 0.067 RESID 268 (E): N 119.800 119.800 117.950 1.850 RESID 268 (E): HA 4.005 4.005 4.120 -0.115 RESID 268 (E): C 176.713 176.713 177.776 -1.063 RESID 268 (E): CA 58.770 58.770 58.616 0.154 RESID 268 (E): CB 28.755 28.755 29.474 -0.719 RESID 268 (E): H 9.408 9.408 7.865 1.543 RESID 269 (H): N 113.028 113.028 113.926 -0.898 RESID 269 (H): HA 5.117 5.117 4.999 0.118 RESID 269 (H): C 173.958 173.958 174.215 -0.257 RESID 269 (H): CA 57.551 57.551 56.679 0.872 RESID 269 (H): CB 35.223 35.223 33.504 1.719 RESID 269 (H): H 7.479 7.479 8.288 -0.809 RESID 270 (V): N 116.766 116.766 119.780 -3.014 RESID 270 (V): HA 3.596 3.596 4.197 -0.601 RESID 270 (V): C 173.273 173.273 175.638 -2.365 RESID 270 (V): CA 62.967 62.967 61.941 1.026 RESID 270 (V): CB 33.871 33.871 33.321 0.550 RESID 270 (V): H 8.107 8.107 7.916 0.191 RESID 271 (Q): N 126.360 126.360 127.831 -1.471 RESID 271 (Q): HA 2.784 2.784 3.232 -0.448 RESID 271 (Q): C 175.779 175.779 175.619 0.160 RESID 271 (Q): CA 56.392 56.392 57.044 -0.652 RESID 271 (Q): CB 28.853 28.853 29.424 -0.571 RESID 271 (Q): H 8.516 8.516 9.020 -0.504 RESID 272 (S): N 109.030 109.030 112.761 -3.731 RESID 272 (S): HA 4.405 4.405 4.862 -0.457 RESID 272 (S): C 171.294 171.294 172.406 -1.112 RESID 272 (S): CA 57.837 57.837 57.308 0.529 RESID 272 (S): CB 65.344 65.344 67.537 -2.193 RESID 272 (S): H 7.348 7.348 7.502 -0.154 RESID 273 (V): N 119.322 119.322 124.396 -5.074 RESID 273 (V): HA 5.023 5.023 4.432 0.591 RESID 273 (V): C 172.977 172.977 175.194 -2.217 RESID 273 (V): CA 60.101 60.101 61.146 -1.045 RESID 273 (V): CB 35.269 35.269 32.403 2.866 RESID 273 (V): H 8.598 8.598 8.813 -0.215 RESID 274 (D): N 124.380 124.380 128.419 -4.039 RESID 274 (D): HA 5.090 5.090 4.936 0.154 RESID 274 (D): C 174.814 174.814 174.998 -0.184 RESID 274 (D): CA 52.566 52.566 52.743 -0.177 RESID 274 (D): CB 45.145 45.145 44.792 0.353 RESID 274 (D): H 8.906 8.906 8.785 0.121 RESID 275 (I): N 122.948 122.948 122.951 -0.003 RESID 275 (I): HA 4.218 4.218 4.356 -0.138 RESID 275 (I): C 175.328 175.328 176.181 -0.853 RESID 275 (I): CA 60.650 60.650 59.490 1.160 RESID 275 (I): CB 36.145 36.145 35.871 0.274 RESID 275 (I): H 8.912 8.912 8.779 0.133 RESID 276 (A): N 133.690 133.690 131.413 2.277 RESID 276 (A): HA 4.323 4.323 4.268 0.055 RESID 276 (A): C 177.974 177.974 176.991 0.983 RESID 276 (A): CA 53.568 53.568 53.512 0.056 RESID 276 (A): CB 19.325 19.325 20.204 -0.879 RESID 276 (A): H 9.008 9.008 8.864 0.144 RESID 277 (A): N 118.383 118.383 116.719 1.664 RESID 277 (A): HA 4.505 4.505 4.528 -0.023 RESID 277 (A): C 174.892 174.892 174.308 0.584 RESID 277 (A): CA 52.726 52.726 51.709 1.018 RESID 277 (A): CB 21.783 21.783 20.961 0.822 RESID 277 (A): H 7.991 7.991 7.555 0.436 RESID 278 (F): N 122.104 122.104 121.405 0.699 RESID 278 (F): HA 5.132 5.132 4.867 0.265 RESID 278 (F): C 173.966 173.966 173.863 0.103 RESID 278 (F): CA 57.350 57.350 57.151 0.199 RESID 278 (F): CB 41.331 41.331 41.870 -0.539 RESID 278 (F): H 8.426 8.426 8.633 -0.207 RESID 279 (N): N 123.277 123.277 127.048 -3.771 RESID 279 (N): HA 5.017 5.017 4.987 0.030 RESID 279 (N): C 173.335 173.335 173.631 -0.296 RESID 279 (N): CA 52.589 52.589 52.288 0.301 RESID 279 (N): CB 42.676 42.676 41.558 1.118 RESID 279 (N): H 8.729 8.729 8.590 0.139 RESID 280 (K): N 123.692 123.692 124.287 -0.595 RESID 280 (K): HA 4.551 4.551 4.620 -0.069 RESID 280 (K): C 176.417 176.417 175.964 0.453 RESID 280 (K): CA 56.797 56.797 55.909 0.888 RESID 280 (K): CB 32.487 32.487 33.168 -0.681 RESID 280 (K): H 8.636 8.636 8.544 0.092 N HA C CA CB H RESID 151 (G): 5.697 ----- 1.234 -0.102 ----- 0.846 RESID 152 (S): -1.601 -0.155 0.875 0.550 0.207 0.184 RESID 153 (E): -2.427 0.014 0.662 0.084 -0.412 0.147 RESID 154 (D): -1.501 -0.085 0.946 1.434 -2.444 0.119 RESID 155 (D): -0.458 0.065 0.695 -0.446 -0.317 -0.071 RESID 156 (D): -3.266 -0.115 -0.593 1.377 -2.104 -0.098 RESID 157 (I): -1.540 -0.022 -0.030 -0.235 0.749 -0.349 RESID 158 (D): -2.670 0.128 0.788 0.902 -0.664 -0.024 RESID 159 (L): 2.034 -0.158 1.236 0.769 1.692 -0.183 RESID 160 (F): -5.081 -0.092 0.044 0.353 -1.331 -0.317 RESID 161 (G): -0.316 ----- -0.383 0.535 ----- -0.405 RESID 162 (S): -3.451 -0.272 0.112 -0.142 0.871 -0.004 RESID 163 (D): -2.835 -0.519 0.614 0.881 -0.485 0.228 RESID 164 (N): -0.147 0.178 -1.502 -1.481 0.917 -0.005 RESID 165 (E): 1.528 0.063 -0.014 0.104 0.660 0.314 RESID 166 (E): 1.568 0.241 2.014 -0.308 0.308 0.122 RESID 167 (E): 2.063 -0.299 1.479 1.031 -0.892 -0.028 RESID 168 (D): -3.319 -0.018 -0.196 0.585 0.814 -0.380 RESID 169 (K): -1.815 0.095 0.344 -0.525 0.084 0.441 RESID 170 (E): -1.318 0.102 -0.549 -1.120 0.786 0.183 RESID 171 (A): 2.315 -0.014 0.522 -0.377 0.321 -0.599 RESID 172 (A): 0.552 0.178 0.078 -0.489 0.281 0.296 RESID 173 (Q): 0.487 0.054 -0.259 -0.180 -0.043 0.110 RESID 174 (L): 0.017 0.171 -0.073 -0.276 0.025 0.218 RESID 175 (R): 2.199 0.080 0.030 -0.332 0.612 -0.764 RESID 176 (E): -1.594 0.009 0.201 -0.772 0.443 -0.102 RESID 177 (E): 0.460 0.064 -0.799 -0.428 0.060 0.013 RESID 178 (R): 0.768 -0.318 -0.672 0.094 -0.420 -0.055 RESID 179 (L): -0.255 0.144 0.099 -0.464 0.431 -0.319 RESID 180 (R): 2.316 -0.073 -1.181 0.674 0.666 -0.393 RESID 181 (Q): -0.149 0.084 -0.555 -1.082 1.117 0.009 RESID 182 (Y): -1.509 0.324 0.100 -1.865 -0.060 -0.190 RESID 183 (A): 3.216 0.028 0.627 -0.027 0.480 0.020 RESID 184 (E): -0.614 0.024 -0.945 -0.521 0.265 0.295 RESID 185 (K): 3.131 0.031 -1.161 -0.241 0.144 0.090 RESID 186 (K): -1.315 -0.057 2.055 2.134 1.820 0.199 RESID 187 (A): -0.176 -0.134 1.502 0.227 -0.143 0.122 RESID 188 (K): -1.049 -0.121 0.372 0.569 0.840 -0.315 RESID 189 (K): -2.046 -0.048 -1.278 1.049 -0.717 -0.147 RESID 190 (P): ----- 0.023 -0.114 -0.402 0.329 ----- RESID 191 (A): 2.514 -0.009 0.649 0.917 -0.559 0.827 RESID 192 (L): 0.737 0.115 0.368 0.060 1.167 -0.021 RESID 193 (V): -3.491 -0.028 -0.731 -0.799 1.068 -0.204 RESID 194 (A): -2.036 -0.179 1.478 0.889 -0.706 -1.100 RESID 195 (K): 0.772 0.222 0.873 0.489 0.870 0.175 RESID 196 (S): -2.920 0.036 -0.872 0.630 -0.002 0.151 RESID 197 (S): -3.171 -0.225 0.934 -0.285 0.342 0.237 RESID 198 (I): -0.779 0.206 -1.563 0.501 1.461 0.334 RESID 199 (L): 0.319 0.050 -0.480 -0.679 3.033 -0.386 RESID 200 (L): 1.510 -0.111 -0.921 0.563 0.081 0.356 RESID 201 (D): -0.153 0.193 -0.137 -0.201 1.362 -0.180 RESID 202 (V): 1.342 0.294 -0.260 -0.901 -0.234 0.696 RESID 203 (K): -0.577 -0.031 0.030 1.160 -2.358 0.075 RESID 204 (P): ----- 0.801 -0.128 -0.983 1.342 ----- RESID 205 (W): -3.199 -0.230 -0.086 0.891 0.529 -1.878 RESID 206 (D): -3.650 -0.254 -0.799 1.353 -1.725 0.329 RESID 207 (D): -4.711 -0.108 -0.626 -1.439 -0.978 0.054 RESID 208 (E): 3.646 0.226 1.253 -0.934 0.425 0.540 RESID 209 (T): 2.713 -0.081 0.536 1.101 0.634 0.310 RESID 210 (D): 0.511 0.025 -0.995 -0.405 -0.927 0.641 RESID 211 (M): 0.313 0.341 3.082 -2.828 -3.431 0.290 RESID 212 (A): 4.116 0.106 1.795 0.169 -0.517 0.103 RESID 213 (Q): 2.752 -0.121 -0.050 0.254 0.340 -1.043 RESID 214 (L): -1.650 -0.588 -0.888 1.623 0.862 0.434 RESID 215 (E): -0.416 -0.576 -2.074 0.750 -1.398 0.010 RESID 216 (A): -0.956 -0.084 1.416 0.001 -0.627 -0.123 RESID 217 (C): 0.499 -0.276 0.782 1.141 -1.643 0.135 RESID 218 (V): 1.741 -0.758 -2.123 1.248 -0.282 0.180 RESID 219 (R): -4.138 -1.156 -0.123 0.974 -0.561 0.179 RESID 220 (S): 1.273 -0.096 -0.022 1.619 -0.255 -0.154 RESID 221 (I): 0.339 -0.042 -0.001 1.037 0.789 0.265 RESID 222 (Q): 1.800 0.235 0.137 -0.813 1.244 -0.057 RESID 223 (L): -1.371 -0.061 -0.054 -0.180 0.779 0.155 RESID 224 (D): -0.920 -0.208 -0.443 0.365 -0.687 -0.157 RESID 225 (G): 0.352 ----- -1.073 0.583 ----- -0.266 RESID 226 (L): -1.761 0.083 0.250 -0.157 4.058 0.267 RESID 227 (V): 1.427 0.270 1.879 1.124 0.019 -0.307 RESID 228 (W): 4.130 -0.456 0.966 1.472 -0.012 0.298 RESID 229 (G): 5.021 ----- 0.107 -0.695 ----- 0.384 RESID 230 (A): 3.264 -0.313 0.538 1.141 -0.079 0.126 RESID 231 (S): -3.742 0.014 -0.132 -0.313 1.631 0.348 RESID 232 (K): -4.574 -0.210 -0.286 0.288 0.336 -0.278 RESID 233 (L): 1.451 -0.132 1.919 0.371 -0.524 -0.038 RESID 234 (V): 0.241 0.064 -0.378 0.545 1.718 -0.114 RESID 235 (P): ----- 0.269 0.991 0.094 1.160 ----- RESID 236 (V): -3.400 -0.084 -0.750 -0.413 -0.306 0.437 RESID 237 (G): 2.227 ----- 1.245 0.916 ----- 0.191 RESID 238 (Y): ----- -0.115 -0.644 0.691 -1.580 ----- RESID 239 (G): -6.768 ----- -0.265 0.808 ----- 0.132 RESID 240 (I): -4.931 0.191 0.516 -1.303 0.926 -0.046 RESID 241 (R): 0.404 0.201 -1.115 0.036 -0.199 0.611 RESID 242 (K): -4.688 0.078 -0.964 -1.686 0.019 -0.166 RESID 243 (L): -3.550 -0.049 -0.714 0.439 1.684 -0.269 RESID 244 (Q): 0.688 0.725 0.836 0.275 1.576 -0.130 RESID 245 (I): -1.939 0.527 -1.841 0.142 0.877 0.234 RESID 246 (Q): -1.347 0.550 0.428 -0.402 0.739 -0.201 RESID 247 (C): -6.747 -0.293 -1.122 1.020 1.274 0.129 RESID 248 (V): -2.957 0.198 1.447 -0.074 0.528 -0.616 RESID 249 (V): -1.739 0.533 0.841 -1.032 0.801 -0.042 RESID 250 (E): ----- 0.361 0.507 0.154 0.219 ----- RESID 251 (D): -1.405 -0.378 -0.428 0.057 0.071 -0.332 RESID 252 (D): -2.564 -0.184 -0.081 -0.541 -0.768 1.102 RESID 253 (K): 0.207 -0.083 -0.211 1.478 1.446 0.132 RESID 254 (V): -0.075 0.002 -1.564 0.755 1.652 -0.551 RESID 255 (G): 2.135 ----- -0.558 -0.628 ----- -0.899 RESID 256 (T): -3.805 -0.217 -1.120 0.905 -1.198 0.097 RESID 257 (D): -0.728 -0.179 0.003 -0.295 -0.953 -0.058 RESID 258 (L): 4.957 0.069 -0.501 -0.090 1.003 -0.120 RESID 259 (L): -0.179 -0.259 -0.286 0.167 1.353 -0.093 RESID 260 (E): -3.557 -0.217 -0.091 1.529 0.416 0.053 RESID 261 (E): 0.573 -0.116 -0.179 0.485 0.551 -0.322 RESID 262 (E): -2.468 0.108 -0.529 -0.210 0.126 0.746 RESID 263 (I): -0.579 -0.052 -0.218 0.620 1.183 0.107 RESID 264 (T): -2.329 -0.541 0.217 0.468 0.197 -0.288 RESID 265 (K): -2.692 0.003 0.741 0.888 -0.266 -0.238 RESID 266 (F): 3.174 0.631 0.178 -1.214 -2.602 -0.237 RESID 267 (E): 2.487 0.248 -0.763 -0.098 1.982 0.067 RESID 268 (E): 1.850 -0.115 -1.063 0.154 -0.719 1.543 RESID 269 (H): -0.898 0.118 -0.257 0.872 1.719 -0.809 RESID 270 (V): -3.014 -0.601 -2.365 1.026 0.550 0.191 RESID 271 (Q): -1.471 -0.448 0.160 -0.652 -0.571 -0.504 RESID 272 (S): -3.731 -0.457 -1.112 0.529 -2.193 -0.154 RESID 273 (V): -5.074 0.591 -2.217 -1.045 2.866 -0.215 RESID 274 (D): -4.039 0.154 -0.184 -0.177 0.353 0.121 RESID 275 (I): -0.003 -0.138 -0.853 1.160 0.274 0.133 RESID 276 (A): 2.277 0.055 0.983 0.056 -0.879 0.144 RESID 277 (A): 1.664 -0.023 0.584 1.018 0.822 0.436 RESID 278 (F): 0.699 0.265 0.103 0.199 -0.539 -0.207 RESID 279 (N): -3.771 0.030 -0.296 0.301 1.118 0.139 RESID 280 (K): -0.595 -0.069 0.453 0.888 -0.681 0.092 DATA CS_STAT_INFO N RMS: 2.584 ppm Count: 125 Average Difference: 0.570 +/- 2.530 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 138 Average Difference: 0.006 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.942 ppm Count: 131 Average Difference: 0.007 +/- 0.945 ppm DATA CS_STAT_INFO CA RMS: 0.837 ppm Count: 131 Average Difference: -0.164 +/- 0.823 ppm DATA CS_STAT_INFO CB RMS: 1.141 ppm Count: 124 Average Difference: -0.206 +/- 1.126 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 125 Average Difference: -0.009 +/- 0.416 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.487 4.487 4.700 -0.213 RESID 150 (P): C 177.579 177.579 176.205 1.374 RESID 150 (P): CA 63.584 63.584 62.806 0.777 RESID 150 (P): CB 32.169 32.169 31.906 0.263 RESID 151 (G): N 111.196 111.196 110.908 0.288 RESID 151 (G): C 174.909 174.909 173.300 1.609 RESID 151 (G): CA 45.352 45.352 45.287 0.065 RESID 151 (G): H 8.773 8.773 8.159 0.614 RESID 152 (S): N 115.921 115.921 116.311 -0.390 RESID 152 (S): HA 4.517 4.517 4.535 -0.018 RESID 152 (S): C 174.334 174.334 174.546 -0.212 RESID 152 (S): CA 58.311 58.311 57.990 0.321 RESID 152 (S): CB 64.010 64.010 63.786 0.224 RESID 152 (S): H 8.244 8.244 8.373 -0.129 RESID 153 (E): N 122.697 122.697 120.413 2.284 RESID 153 (E): HA 4.322 4.322 4.014 0.308 RESID 153 (E): C 176.551 176.551 176.110 0.441 RESID 153 (E): CA 57.108 57.108 59.127 -2.019 RESID 153 (E): CB 29.866 29.866 28.903 0.963 RESID 153 (E): H 8.722 8.722 8.616 0.106 RESID 154 (D): N 120.310 120.310 119.685 0.625 RESID 154 (D): HA 4.592 4.592 4.646 -0.054 RESID 154 (D): C 176.081 176.081 175.205 0.876 RESID 154 (D): CA 54.642 54.642 54.488 0.154 RESID 154 (D): CB 41.253 41.253 42.654 -1.401 RESID 154 (D): H 8.261 8.261 8.191 0.070 RESID 155 (D): N 120.450 120.450 120.251 0.199 RESID 155 (D): HA 4.593 4.593 4.470 0.123 RESID 155 (D): C 176.088 176.088 175.197 0.891 RESID 155 (D): CA 54.520 54.520 55.635 -1.115 RESID 155 (D): CB 41.095 41.095 41.599 -0.504 RESID 155 (D): H 8.160 8.160 8.107 0.053 RESID 156 (D): N 120.662 120.662 123.822 -3.160 RESID 156 (D): HA 4.596 4.596 4.602 -0.006 RESID 156 (D): C 176.305 176.305 175.423 0.882 RESID 156 (D): CA 54.566 54.566 54.433 0.133 RESID 156 (D): CB 41.200 41.200 42.200 -1.000 RESID 156 (D): H 8.282 8.282 8.504 -0.222 RESID 157 (I): N 120.543 120.543 124.298 -3.755 RESID 157 (I): HA 4.097 4.097 4.173 -0.076 RESID 157 (I): C 175.969 175.969 175.721 0.248 RESID 157 (I): CA 61.583 61.583 60.569 1.014 RESID 157 (I): CB 39.023 39.023 37.297 1.726 RESID 157 (I): H 7.922 7.922 7.953 -0.031 RESID 158 (D): N 123.990 123.990 126.643 -2.653 RESID 158 (D): HA 4.595 4.595 4.441 0.154 RESID 158 (D): C 176.416 176.416 176.748 -0.332 RESID 158 (D): CA 54.353 54.353 54.031 0.323 RESID 158 (D): CB 41.060 41.060 41.782 -0.722 RESID 158 (D): H 8.370 8.370 8.380 -0.010 RESID 159 (L): N 123.071 123.071 116.137 6.934 RESID 159 (L): HA 4.192 4.192 3.790 0.402 RESID 159 (L): C 177.491 177.491 175.467 2.024 RESID 159 (L): CA 55.597 55.597 56.081 -0.485 RESID 159 (L): CB 41.930 41.930 41.309 0.621 RESID 159 (L): H 8.100 8.100 8.060 0.040 RESID 160 (F): N 119.602 119.602 119.693 -0.091 RESID 160 (F): HA 4.624 4.624 4.609 0.015 RESID 160 (F): C 176.573 176.573 176.399 0.174 RESID 160 (F): CA 58.000 58.000 57.618 0.382 RESID 160 (F): CB 39.456 39.456 39.160 0.296 RESID 160 (F): H 8.203 8.203 8.763 -0.560 RESID 161 (G): N 110.253 110.253 110.324 -0.071 RESID 161 (G): C 174.200 174.200 173.902 0.298 RESID 161 (G): CA 45.527 45.527 45.120 0.407 RESID 161 (G): H 8.252 8.252 7.585 0.667 RESID 162 (S): N 115.670 115.670 117.810 -2.140 RESID 162 (S): HA 4.517 4.517 4.677 -0.160 RESID 162 (S): C 174.334 174.334 172.392 1.942 RESID 162 (S): CA 58.337 58.337 57.826 0.511 RESID 162 (S): CB 64.000 64.000 65.009 -1.009 RESID 162 (S): H 8.264 8.264 8.319 -0.055 RESID 163 (D): N 122.200 122.200 121.311 0.889 RESID 163 (D): HA 4.647 4.647 5.027 -0.380 RESID 163 (D): C 176.013 176.013 175.053 0.960 RESID 163 (D): CA 54.519 54.519 52.955 1.564 RESID 163 (D): CB 41.059 41.059 43.333 -2.274 RESID 163 (D): H 8.506 8.506 8.110 0.396 RESID 164 (N): N 118.818 118.818 120.793 -1.975 RESID 164 (N): HA 4.716 4.716 4.667 0.049 RESID 164 (N): C 175.342 175.342 174.852 0.490 RESID 164 (N): CA 53.462 53.462 54.119 -0.657 RESID 164 (N): CB 39.187 39.187 39.954 -0.767 RESID 164 (N): H 8.341 8.341 9.502 -1.161 RESID 165 (E): N 121.575 121.575 117.301 4.274 RESID 165 (E): HA 4.270 4.270 4.454 -0.184 RESID 165 (E): C 176.842 176.842 174.703 2.139 RESID 165 (E): CA 57.136 57.136 55.979 1.157 RESID 165 (E): CB 30.211 30.211 30.460 -0.249 RESID 165 (E): H 8.458 8.458 8.447 0.011 RESID 166 (E): N 121.335 121.335 120.560 0.775 RESID 166 (E): HA 4.256 4.256 4.327 -0.071 RESID 166 (E): C 176.842 176.842 176.133 0.709 RESID 166 (E): CA 57.100 57.100 56.143 0.957 RESID 166 (E): CB 30.236 30.236 29.730 0.506 RESID 166 (E): H 8.410 8.410 8.101 0.309 RESID 167 (E): N 122.117 122.117 124.058 -1.941 RESID 167 (E): HA 4.227 4.227 4.138 0.089 RESID 167 (E): C 176.573 176.573 176.406 0.167 RESID 167 (E): CA 57.020 57.020 55.555 1.465 RESID 167 (E): CB 30.528 30.528 30.889 -0.361 RESID 167 (E): H 8.354 8.354 8.486 -0.132 RESID 168 (D): N 122.036 122.036 121.205 0.831 RESID 168 (D): HA 4.628 4.628 4.508 0.120 RESID 168 (D): C 176.800 176.800 176.410 0.390 RESID 168 (D): CA 54.520 54.520 54.073 0.447 RESID 168 (D): CB 41.418 41.418 40.275 1.143 RESID 168 (D): H 8.383 8.383 8.447 -0.064 RESID 169 (K): N 123.209 123.209 126.337 -3.128 RESID 169 (K): HA 4.146 4.146 3.979 0.167 RESID 169 (K): C 178.320 178.320 177.897 0.423 RESID 169 (K): CA 58.378 58.378 58.751 -0.373 RESID 169 (K): CB 32.556 32.556 32.736 -0.180 RESID 169 (K): H 8.409 8.409 8.013 0.396 RESID 170 (E): N 120.540 120.540 119.693 0.847 RESID 170 (E): HA 4.152 4.152 4.029 0.123 RESID 170 (E): C 178.163 178.163 178.841 -0.678 RESID 170 (E): CA 58.318 58.318 59.197 -0.879 RESID 170 (E): CB 29.525 29.525 29.029 0.496 RESID 170 (E): H 8.351 8.351 8.197 0.154 RESID 171 (A): N 123.622 123.622 121.324 2.298 RESID 171 (A): HA 4.165 4.165 4.073 0.092 RESID 171 (A): C 180.021 180.021 179.618 0.403 RESID 171 (A): CA 54.356 54.356 54.986 -0.630 RESID 171 (A): CB 18.497 18.497 18.182 0.315 RESID 171 (A): H 8.124 8.124 9.114 -0.990 RESID 172 (A): N 121.918 121.918 121.151 0.767 RESID 172 (A): HA 4.105 4.105 3.921 0.184 RESID 172 (A): C 179.820 179.820 179.751 0.069 RESID 172 (A): CA 54.824 54.824 55.220 -0.396 RESID 172 (A): CB 18.568 18.568 18.249 0.319 RESID 172 (A): H 8.252 8.252 7.704 0.548 RESID 173 (Q): N 118.383 118.383 117.896 0.487 RESID 173 (Q): HA 4.152 4.152 4.062 0.090 RESID 173 (Q): C 178.230 178.230 178.378 -0.148 RESID 173 (Q): CA 58.251 58.251 58.503 -0.252 RESID 173 (Q): CB 28.396 28.396 28.390 0.006 RESID 173 (Q): H 8.105 8.105 8.118 -0.013 RESID 174 (L): N 121.050 121.050 121.769 -0.719 RESID 174 (L): HA 4.204 4.204 4.000 0.204 RESID 174 (L): C 179.014 179.014 179.324 -0.310 RESID 174 (L): CA 57.313 57.313 57.742 -0.429 RESID 174 (L): CB 41.732 41.732 41.499 0.233 RESID 174 (L): H 7.919 7.919 7.985 -0.066 RESID 175 (R): N 120.404 120.404 118.744 1.660 RESID 175 (R): HA 4.051 4.051 3.943 0.108 RESID 175 (R): C 178.163 178.163 179.063 -0.900 RESID 175 (R): CA 59.182 59.182 58.840 0.342 RESID 175 (R): CB 30.196 30.196 29.318 0.878 RESID 175 (R): H 8.017 8.017 8.516 -0.499 RESID 176 (E): N 119.151 119.151 119.900 -0.749 RESID 176 (E): HA 4.065 4.065 4.127 -0.062 RESID 176 (E): C 178.828 178.828 178.922 -0.094 RESID 176 (E): CA 58.803 58.803 59.043 -0.240 RESID 176 (E): CB 29.940 29.940 29.340 0.600 RESID 176 (E): H 8.144 8.144 8.034 0.110 RESID 177 (E): N 120.445 120.445 119.318 1.127 RESID 177 (E): HA 4.139 4.139 4.012 0.127 RESID 177 (E): C 178.566 178.566 179.090 -0.524 RESID 177 (E): CA 58.903 58.903 59.057 -0.154 RESID 177 (E): CB 29.559 29.559 29.640 -0.081 RESID 177 (E): H 8.156 8.156 8.148 0.008 RESID 178 (R): N 120.130 120.130 120.810 -0.680 RESID 178 (R): HA 4.126 4.126 4.303 -0.177 RESID 178 (R): C 178.656 178.656 178.681 -0.025 RESID 178 (R): CA 58.903 58.903 59.443 -0.540 RESID 178 (R): CB 29.559 29.559 30.212 -0.653 RESID 178 (R): H 8.158 8.158 8.509 -0.351 RESID 179 (L): N 120.150 120.150 119.257 0.893 RESID 179 (L): HA 4.193 4.193 4.122 0.071 RESID 179 (L): C 179.350 179.350 179.349 0.001 RESID 179 (L): CA 57.361 57.361 57.687 -0.326 RESID 179 (L): CB 41.831 41.831 41.518 0.313 RESID 179 (L): H 8.077 8.077 7.630 0.447 RESID 180 (R): N 120.794 120.794 119.259 1.535 RESID 180 (R): HA 4.164 4.164 4.091 0.073 RESID 180 (R): C 178.202 178.202 179.011 -0.809 RESID 180 (R): CA 58.243 58.243 58.632 -0.389 RESID 180 (R): CB 30.176 30.176 29.381 0.794 RESID 180 (R): H 8.013 8.013 7.577 0.436 RESID 181 (Q): N 119.140 119.140 119.533 -0.393 RESID 181 (Q): HA 4.149 4.149 4.066 0.083 RESID 181 (Q): C 177.603 177.603 178.524 -0.921 RESID 181 (Q): CA 57.776 57.776 58.909 -1.133 RESID 181 (Q): CB 29.926 29.926 28.798 1.128 RESID 181 (Q): H 8.143 8.143 8.530 -0.387 RESID 182 (Y): N 120.122 120.122 121.438 -1.316 RESID 182 (Y): HA 4.432 4.432 4.038 0.394 RESID 182 (Y): C 176.839 176.839 176.989 -0.150 RESID 182 (Y): CA 59.567 59.567 61.275 -1.708 RESID 182 (Y): CB 38.411 38.411 38.425 -0.014 RESID 182 (Y): H 8.099 8.099 8.510 -0.411 RESID 183 (A): N 123.102 123.102 120.587 2.515 RESID 183 (A): HA 4.145 4.145 3.909 0.236 RESID 183 (A): C 179.059 179.059 179.171 -0.112 RESID 183 (A): CA 53.922 53.922 54.584 -0.662 RESID 183 (A): CB 18.804 18.804 18.179 0.625 RESID 183 (A): H 8.037 8.037 8.081 -0.044 RESID 184 (E): N 119.151 119.151 119.283 -0.132 RESID 184 (E): HA 4.136 4.136 4.097 0.039 RESID 184 (E): C 177.626 177.626 178.700 -1.074 RESID 184 (E): CA 57.818 57.818 58.386 -0.568 RESID 184 (E): CB 30.045 30.045 29.817 0.228 RESID 184 (E): H 8.142 8.142 7.833 0.309 RESID 185 (K): N 120.890 120.890 116.399 4.491 RESID 185 (K): HA 4.171 4.171 4.262 -0.091 RESID 185 (K): C 177.470 177.470 177.139 0.331 RESID 185 (K): CA 58.602 58.602 55.481 3.121 RESID 185 (K): CB 32.826 32.826 32.592 0.234 RESID 185 (K): H 8.017 8.017 7.819 0.198 RESID 186 (K): N 120.890 120.890 121.422 -0.532 RESID 186 (K): HA 4.191 4.191 3.916 0.275 RESID 186 (K): C 176.653 176.653 175.630 1.023 RESID 186 (K): CA 57.625 57.625 56.758 0.867 RESID 186 (K): CB 32.767 32.767 30.467 2.300 RESID 186 (K): H 8.018 8.018 7.528 0.490 RESID 187 (A): N 123.740 123.740 125.485 -1.745 RESID 187 (A): HA 4.257 4.257 4.357 -0.100 RESID 187 (A): C 177.670 177.670 175.401 2.269 RESID 187 (A): CA 52.582 52.582 52.642 -0.060 RESID 187 (A): CB 19.211 19.211 19.555 -0.344 RESID 187 (A): H 7.979 7.979 8.430 -0.451 RESID 188 (K): N 120.535 120.535 118.199 2.336 RESID 188 (K): HA 4.283 4.283 4.558 -0.275 RESID 188 (K): C 176.390 176.390 174.811 1.579 RESID 188 (K): CA 56.275 56.275 54.971 1.304 RESID 188 (K): CB 33.110 33.110 34.579 -1.469 RESID 188 (K): H 8.086 8.086 7.658 0.428 RESID 189 (K): N 124.424 124.424 122.535 1.889 RESID 189 (K): HA 4.582 4.582 4.603 -0.021 RESID 189 (K): C 174.468 174.468 175.964 -1.496 RESID 189 (K): CA 54.310 54.310 54.093 0.218 RESID 189 (K): CB 32.637 32.637 31.660 0.977 RESID 189 (K): H 8.273 8.273 8.575 -0.302 RESID 190 (P): HA 4.391 4.391 4.449 -0.058 RESID 190 (P): C 176.462 176.462 175.415 1.047 RESID 190 (P): CA 63.020 63.020 62.837 0.183 RESID 190 (P): CB 32.070 32.070 30.372 1.698 RESID 191 (A): N 124.610 124.610 123.610 1.000 RESID 191 (A): HA 4.287 4.287 4.528 -0.241 RESID 191 (A): C 177.538 177.538 176.669 0.869 RESID 191 (A): CA 52.358 52.358 51.430 0.928 RESID 191 (A): CB 19.169 19.169 19.110 0.059 RESID 191 (A): H 8.379 8.379 7.903 0.476 RESID 192 (L): N 122.190 122.190 128.540 -6.350 RESID 192 (L): HA 4.370 4.370 4.621 -0.251 RESID 192 (L): C 176.946 176.946 176.204 0.742 RESID 192 (L): CA 54.925 54.925 53.843 1.082 RESID 192 (L): CB 42.356 42.356 40.002 2.354 RESID 192 (L): H 8.213 8.213 8.661 -0.448 RESID 193 (V): N 122.217 122.217 118.854 3.363 RESID 193 (V): HA 4.118 4.118 3.802 0.316 RESID 193 (V): C 175.141 175.141 175.387 -0.246 RESID 193 (V): CA 61.616 61.616 63.029 -1.413 RESID 193 (V): CB 33.329 33.329 31.337 1.992 RESID 193 (V): H 8.098 8.098 7.687 0.411 RESID 194 (A): N 129.928 129.928 129.542 0.386 RESID 194 (A): HA 4.387 4.387 4.512 -0.125 RESID 194 (A): C 177.149 177.149 175.850 1.299 RESID 194 (A): CA 52.611 52.611 51.705 0.906 RESID 194 (A): CB 19.156 19.156 21.555 -2.399 RESID 194 (A): H 8.462 8.462 8.840 -0.378 RESID 195 (K): N 123.735 123.735 121.084 2.651 RESID 195 (K): HA 5.477 5.477 5.173 0.304 RESID 195 (K): C 176.417 176.417 175.095 1.322 RESID 195 (K): CA 55.436 55.436 55.460 -0.024 RESID 195 (K): CB 37.688 37.688 37.438 0.250 RESID 195 (K): H 8.657 8.657 7.964 0.693 RESID 196 (S): N 115.838 115.838 118.392 -2.554 RESID 196 (S): HA 5.108 5.108 4.901 0.207 RESID 196 (S): C 171.888 171.888 172.716 -0.828 RESID 196 (S): CA 58.247 58.247 57.664 0.583 RESID 196 (S): CB 65.725 65.725 65.569 0.157 RESID 196 (S): H 8.857 8.857 9.038 -0.181 RESID 197 (S): N 118.057 118.057 120.942 -2.885 RESID 197 (S): HA 5.223 5.223 5.287 -0.064 RESID 197 (S): C 174.114 174.114 172.982 1.132 RESID 197 (S): CA 55.994 55.994 56.619 -0.625 RESID 197 (S): CB 64.110 64.110 63.778 0.332 RESID 197 (S): H 9.135 9.135 9.012 0.123 RESID 198 (I): N 127.665 127.665 128.276 -0.611 RESID 198 (I): HA 4.741 4.741 4.837 -0.096 RESID 198 (I): C 173.818 173.818 175.202 -1.384 RESID 198 (I): CA 60.480 60.480 59.725 0.755 RESID 198 (I): CB 40.878 40.878 39.697 1.181 RESID 198 (I): H 9.031 9.031 9.213 -0.182 RESID 199 (L): N 128.945 128.945 128.888 0.057 RESID 199 (L): HA 5.026 5.026 5.075 -0.049 RESID 199 (L): C 175.234 175.234 175.868 -0.634 RESID 199 (L): CA 53.514 53.514 54.213 -0.699 RESID 199 (L): CB 45.520 45.520 42.525 2.995 RESID 199 (L): H 8.752 8.752 9.077 -0.325 RESID 200 (L): N 127.146 127.146 125.584 1.562 RESID 200 (L): HA 5.038 5.038 4.972 0.066 RESID 200 (L): C 174.581 174.581 175.478 -0.897 RESID 200 (L): CA 54.232 54.232 53.953 0.279 RESID 200 (L): CB 44.702 44.702 44.646 0.056 RESID 200 (L): H 9.350 9.350 9.191 0.159 RESID 201 (D): N 121.528 121.528 121.852 -0.324 RESID 201 (D): HA 5.514 5.514 5.247 0.267 RESID 201 (D): C 175.779 175.779 175.660 0.119 RESID 201 (D): CA 52.503 52.503 52.504 -0.001 RESID 201 (D): CB 43.726 43.726 41.739 1.987 RESID 201 (D): H 8.972 8.972 9.014 -0.042 RESID 202 (V): N 125.557 125.557 124.808 0.749 RESID 202 (V): HA 4.536 4.536 4.450 0.086 RESID 202 (V): C 174.736 174.736 174.707 0.029 RESID 202 (V): CA 61.286 61.286 62.018 -0.732 RESID 202 (V): CB 32.529 32.529 32.429 0.099 RESID 202 (V): H 9.815 9.815 9.121 0.694 RESID 203 (K): N 128.321 128.321 129.053 -0.732 RESID 203 (K): HA 4.818 4.818 4.824 -0.006 RESID 203 (K): C 174.191 174.191 174.270 -0.079 RESID 203 (K): CA 53.757 53.757 52.551 1.206 RESID 203 (K): CB 32.670 32.670 35.157 -2.487 RESID 203 (K): H 8.752 8.752 8.640 0.112 RESID 204 (P): HA 5.454 5.454 4.841 0.613 RESID 204 (P): C 176.677 176.677 176.892 -0.215 RESID 204 (P): CA 61.390 61.390 62.459 -1.069 RESID 204 (P): CB 33.920 33.920 32.684 1.236 RESID 205 (W): N 117.327 117.327 118.870 -1.543 RESID 205 (W): HA 4.269 4.269 4.482 -0.213 RESID 205 (W): C 176.697 176.697 176.641 0.056 RESID 205 (W): CA 60.695 60.695 60.102 0.593 RESID 205 (W): CB 30.586 30.586 30.032 0.554 RESID 205 (W): H 6.870 6.870 8.793 -1.923 RESID 206 (D): N 113.231 113.231 115.944 -2.713 RESID 206 (D): HA 4.605 4.605 4.842 -0.237 RESID 206 (D): C 175.608 175.608 177.101 -1.493 RESID 206 (D): CA 54.141 54.141 52.507 1.634 RESID 206 (D): CB 41.312 41.312 43.465 -2.153 RESID 206 (D): H 8.165 8.165 7.860 0.305 RESID 207 (D): N 115.430 115.430 120.031 -4.601 RESID 207 (D): HA 4.351 4.351 4.524 -0.173 RESID 207 (D): C 176.230 176.230 177.155 -0.925 RESID 207 (D): CA 55.425 55.425 56.941 -1.516 RESID 207 (D): CB 40.016 40.016 40.802 -0.786 RESID 207 (D): H 8.868 8.868 8.747 0.121 RESID 208 (E): N 120.067 120.067 117.327 2.740 RESID 208 (E): HA 4.442 4.442 4.371 0.071 RESID 208 (E): C 177.522 177.522 176.664 0.858 RESID 208 (E): CA 55.984 55.984 56.175 -0.191 RESID 208 (E): CB 30.494 30.494 29.647 0.847 RESID 208 (E): H 8.776 8.776 8.238 0.538 RESID 209 (T): N 120.588 120.588 118.022 2.566 RESID 209 (T): HA 4.169 4.169 4.329 -0.160 RESID 209 (T): C 174.207 174.207 173.768 0.439 RESID 209 (T): CA 64.722 64.722 63.934 0.788 RESID 209 (T): CB 70.012 70.012 69.415 0.598 RESID 209 (T): H 7.725 7.725 7.383 0.342 RESID 210 (D): N 127.978 127.978 127.443 0.535 RESID 210 (D): HA 4.579 4.579 4.596 -0.017 RESID 210 (D): C 176.339 176.339 177.054 -0.715 RESID 210 (D): CA 54.042 54.042 54.182 -0.140 RESID 210 (D): CB 40.894 40.894 41.758 -0.864 RESID 210 (D): H 9.262 9.262 8.689 0.573 RESID 211 (M): N 125.896 125.896 126.680 -0.784 RESID 211 (M): HA 4.590 4.590 4.121 0.469 RESID 211 (M): C 180.433 180.433 176.702 3.731 RESID 211 (M): CA 55.460 55.460 58.900 -3.440 RESID 211 (M): CB 29.162 29.162 32.543 -3.381 RESID 211 (M): H 8.858 8.858 8.619 0.239 RESID 212 (A): N 126.374 126.374 120.087 6.287 RESID 212 (A): HA 4.276 4.276 3.964 0.312 RESID 212 (A): C 181.102 181.102 179.209 1.893 RESID 212 (A): CA 55.227 55.227 54.973 0.254 RESID 212 (A): CB 17.521 17.521 18.088 -0.567 RESID 212 (A): H 8.366 8.366 8.183 0.183 RESID 213 (Q): N 121.014 121.014 118.274 2.740 RESID 213 (Q): HA 3.923 3.923 3.971 -0.048 RESID 213 (Q): C 178.114 178.114 178.017 0.097 RESID 213 (Q): CA 58.183 58.183 58.397 -0.214 RESID 213 (Q): CB 28.279 28.279 27.999 0.280 RESID 213 (Q): H 7.855 7.855 8.472 -0.617 RESID 214 (L): N 121.166 121.166 122.175 -1.009 RESID 214 (L): HA 3.345 3.345 3.828 -0.483 RESID 214 (L): C 178.005 178.005 178.984 -0.979 RESID 214 (L): CA 60.252 60.252 59.179 1.073 RESID 214 (L): CB 42.517 42.517 41.520 0.996 RESID 214 (L): H 8.192 8.192 7.672 0.520 RESID 215 (E): N 118.687 118.687 119.343 -0.656 RESID 215 (E): HA 3.324 3.324 3.885 -0.561 RESID 215 (E): C 176.604 176.604 178.648 -2.044 RESID 215 (E): CA 60.127 60.127 59.550 0.577 RESID 215 (E): CB 28.297 28.297 29.705 -1.408 RESID 215 (E): H 7.902 7.902 8.192 -0.290 RESID 216 (A): N 120.792 120.792 121.878 -1.086 RESID 216 (A): HA 3.821 3.821 3.919 -0.098 RESID 216 (A): C 181.102 181.102 179.723 1.379 RESID 216 (A): CA 54.941 54.941 55.175 -0.234 RESID 216 (A): CB 17.449 17.449 18.006 -0.557 RESID 216 (A): H 7.763 7.763 8.237 -0.474 RESID 217 (C): N 116.592 116.592 117.469 -0.877 RESID 217 (C): HA 3.433 3.433 3.863 -0.430 RESID 217 (C): C 177.522 177.522 177.297 0.225 RESID 217 (C): CA 63.830 63.830 63.690 0.140 RESID 217 (C): CB 24.440 24.440 26.502 -2.062 RESID 217 (C): H 8.002 8.002 7.707 0.295 RESID 218 (V): N 121.495 121.495 121.588 -0.093 RESID 218 (V): HA 3.171 3.171 3.962 -0.791 RESID 218 (V): C 175.732 175.732 177.818 -2.086 RESID 218 (V): CA 67.517 67.517 66.710 0.807 RESID 218 (V): CB 31.103 31.103 31.360 -0.257 RESID 218 (V): H 7.537 7.537 7.680 -0.143 RESID 219 (R): N 112.233 112.233 116.101 -3.868 RESID 219 (R): HA 2.754 2.754 3.536 -0.782 RESID 219 (R): C 176.308 176.308 176.452 -0.144 RESID 219 (R): CA 58.195 58.195 57.361 0.834 RESID 219 (R): CB 29.262 29.262 29.720 -0.458 RESID 219 (R): H 7.839 7.839 8.061 -0.222 RESID 220 (S): N 114.342 114.342 113.039 1.303 RESID 220 (S): HA 4.347 4.347 4.458 -0.111 RESID 220 (S): C 174.752 174.752 174.175 0.577 RESID 220 (S): CA 59.704 59.704 58.767 0.938 RESID 220 (S): CB 63.381 63.381 64.052 -0.670 RESID 220 (S): H 7.469 7.469 7.539 -0.070 RESID 221 (I): N 125.718 125.718 124.101 1.617 RESID 221 (I): HA 4.038 4.038 4.141 -0.103 RESID 221 (I): C 175.405 175.405 174.995 0.410 RESID 221 (I): CA 63.541 63.541 62.240 1.301 RESID 221 (I): CB 38.013 38.013 37.653 0.360 RESID 221 (I): H 7.755 7.755 7.475 0.280 RESID 222 (Q): N 130.962 130.962 128.631 2.331 RESID 222 (Q): HA 4.899 4.899 4.734 0.165 RESID 222 (Q): C 174.549 174.549 174.307 0.242 RESID 222 (Q): CA 54.505 54.505 55.203 -0.698 RESID 222 (Q): CB 30.211 30.211 29.807 0.404 RESID 222 (Q): H 8.553 8.553 8.623 -0.070 RESID 223 (L): N 124.833 124.833 126.792 -1.959 RESID 223 (L): HA 4.599 4.599 4.755 -0.156 RESID 223 (L): C 175.919 175.919 176.020 -0.101 RESID 223 (L): CA 53.188 53.188 53.457 -0.269 RESID 223 (L): CB 45.993 45.993 45.608 0.385 RESID 223 (L): H 8.275 8.275 8.235 0.040 RESID 224 (D): N 123.048 123.048 123.352 -0.304 RESID 224 (D): HA 4.354 4.354 4.475 -0.121 RESID 224 (D): C 176.433 176.433 176.525 -0.092 RESID 224 (D): CA 55.873 55.873 55.925 -0.052 RESID 224 (D): CB 40.390 40.390 40.842 -0.452 RESID 224 (D): H 8.545 8.545 8.740 -0.195 RESID 225 (G): N 111.619 111.619 112.030 -0.411 RESID 225 (G): C 172.261 172.261 173.130 -0.869 RESID 225 (G): CA 45.500 45.500 44.904 0.596 RESID 225 (G): H 8.494 8.494 8.695 -0.201 RESID 226 (L): N 121.051 121.051 122.356 -1.305 RESID 226 (L): HA 4.896 4.896 4.730 0.166 RESID 226 (L): C 175.483 175.483 174.970 0.513 RESID 226 (L): CA 53.933 53.933 53.895 0.038 RESID 226 (L): CB 45.396 45.396 41.854 3.542 RESID 226 (L): H 7.624 7.624 7.559 0.065 RESID 227 (V): N 127.451 127.451 126.305 1.146 RESID 227 (V): HA 4.372 4.372 4.063 0.309 RESID 227 (V): C 176.433 176.433 174.611 1.822 RESID 227 (V): CA 61.598 61.598 60.688 0.910 RESID 227 (V): CB 34.819 34.819 34.355 0.464 RESID 227 (V): H 8.509 8.509 8.859 -0.350 RESID 228 (W): N 129.260 129.260 125.562 3.698 RESID 228 (W): HA 4.707 4.707 5.024 -0.317 RESID 228 (W): C 177.117 177.117 176.274 0.843 RESID 228 (W): CA 58.314 58.314 56.468 1.845 RESID 228 (W): CB 31.472 31.472 32.285 -0.813 RESID 228 (W): H 8.964 8.964 8.456 0.508 RESID 229 (G): N 114.266 114.266 107.858 6.408 RESID 229 (G): C 173.195 173.195 172.837 0.358 RESID 229 (G): CA 43.825 43.825 43.883 -0.058 RESID 229 (G): H 9.276 9.276 8.812 0.464 RESID 230 (A): N 126.413 126.413 121.109 5.304 RESID 230 (A): HA 4.461 4.461 4.493 -0.032 RESID 230 (A): C 176.697 176.697 177.020 -0.323 RESID 230 (A): CA 52.641 52.641 52.853 -0.212 RESID 230 (A): CB 20.193 20.193 19.402 0.791 RESID 230 (A): H 8.529 8.529 8.435 0.094 RESID 231 (S): N 112.657 112.657 115.862 -3.205 RESID 231 (S): HA 5.635 5.635 5.764 -0.129 RESID 231 (S): C 173.615 173.615 174.070 -0.455 RESID 231 (S): CA 56.365 56.365 57.065 -0.700 RESID 231 (S): CB 67.268 67.268 66.011 1.257 RESID 231 (S): H 8.749 8.749 8.334 0.415 RESID 232 (K): N 117.242 117.242 120.324 -3.082 RESID 232 (K): HA 4.560 4.560 4.682 -0.122 RESID 232 (K): C 173.989 173.989 173.838 0.151 RESID 232 (K): CA 55.400 55.400 55.300 0.100 RESID 232 (K): CB 36.194 36.194 35.524 0.670 RESID 232 (K): H 8.878 8.878 8.953 -0.075 RESID 233 (L): N 121.600 121.600 119.526 2.074 RESID 233 (L): HA 5.335 5.335 5.506 -0.171 RESID 233 (L): C 177.491 177.491 175.926 1.565 RESID 233 (L): CA 53.444 53.444 53.387 0.057 RESID 233 (L): CB 42.834 42.834 43.571 -0.737 RESID 233 (L): H 8.563 8.563 8.596 -0.033 RESID 234 (V): N 124.838 124.838 123.339 1.499 RESID 234 (V): HA 4.645 4.645 4.593 0.052 RESID 234 (V): C 173.901 173.901 174.218 -0.317 RESID 234 (V): CA 59.264 59.264 58.890 0.374 RESID 234 (V): CB 35.101 35.101 34.079 1.022 RESID 234 (V): H 8.943 8.943 9.095 -0.152 RESID 235 (P): HA 4.643 4.643 4.596 0.047 RESID 235 (P): C 177.132 177.132 176.138 0.994 RESID 235 (P): CA 63.699 63.699 63.233 0.466 RESID 235 (P): CB 32.533 32.533 31.840 0.693 RESID 236 (V): N 118.154 118.154 122.020 -3.866 RESID 236 (V): HA 4.445 4.445 4.587 -0.142 RESID 236 (V): C 175.577 175.577 176.277 -0.700 RESID 236 (V): CA 61.591 61.591 61.997 -0.406 RESID 236 (V): CB 32.572 32.572 32.905 -0.333 RESID 236 (V): H 8.542 8.542 8.616 -0.074 RESID 237 (G): N 110.140 110.140 107.961 2.179 RESID 237 (G): C 174.020 174.020 172.756 1.264 RESID 237 (G): CA 45.031 45.031 44.354 0.677 RESID 237 (G): H 7.768 7.768 7.547 0.221 RESID 238 (Y): HA 4.225 4.225 4.392 -0.167 RESID 238 (Y): C 176.091 176.091 176.680 -0.589 RESID 238 (Y): CA 59.020 59.020 58.378 0.642 RESID 238 (Y): CB 35.844 35.844 37.316 -1.472 RESID 239 (G): N 107.953 107.953 113.548 -5.595 RESID 239 (G): C 173.911 173.911 173.855 0.056 RESID 239 (G): CA 45.713 45.713 45.064 0.649 RESID 239 (G): H 8.384 8.384 8.371 0.013 RESID 240 (I): N 120.226 120.226 124.450 -4.224 RESID 240 (I): HA 4.164 4.164 4.064 0.100 RESID 240 (I): C 175.701 175.701 175.284 0.417 RESID 240 (I): CA 60.632 60.632 62.008 -1.376 RESID 240 (I): CB 38.904 38.904 37.612 1.292 RESID 240 (I): H 7.760 7.760 7.348 0.412 RESID 241 (R): N 126.823 126.823 127.406 -0.583 RESID 241 (R): HA 5.014 5.014 5.070 -0.056 RESID 241 (R): C 174.300 174.300 175.153 -0.853 RESID 241 (R): CA 54.670 54.670 54.521 0.149 RESID 241 (R): CB 32.922 32.922 33.894 -0.972 RESID 241 (R): H 8.808 8.808 8.356 0.452 RESID 242 (K): N 115.451 115.451 120.338 -4.887 RESID 242 (K): HA 4.826 4.826 4.695 0.131 RESID 242 (K): C 174.347 174.347 174.799 -0.452 RESID 242 (K): CA 53.377 53.377 54.416 -1.039 RESID 242 (K): CB 34.960 34.960 35.681 -0.721 RESID 242 (K): H 8.706 8.706 8.950 -0.244 RESID 243 (L): N 122.960 122.960 124.022 -1.062 RESID 243 (L): HA 4.739 4.739 4.910 -0.171 RESID 243 (L): C 174.347 174.347 174.963 -0.616 RESID 243 (L): CA 54.009 54.009 53.320 0.689 RESID 243 (L): CB 44.167 44.167 43.583 0.584 RESID 243 (L): H 8.622 8.622 8.934 -0.312 RESID 244 (Q): N 129.598 129.598 128.748 0.850 RESID 244 (Q): HA 5.954 5.954 5.327 0.627 RESID 244 (Q): C 174.985 174.985 174.363 0.622 RESID 244 (Q): CA 54.799 54.799 54.474 0.325 RESID 244 (Q): CB 32.411 32.411 30.354 2.058 RESID 244 (Q): H 9.210 9.210 9.230 -0.020 RESID 245 (I): N 125.882 125.882 127.956 -2.074 RESID 245 (I): HA 5.099 5.099 4.575 0.524 RESID 245 (I): C 171.419 171.419 173.249 -1.830 RESID 245 (I): CA 59.125 59.125 58.866 0.259 RESID 245 (I): CB 42.751 42.751 42.000 0.751 RESID 245 (I): H 9.487 9.487 9.169 0.318 RESID 246 (Q): N 128.336 128.336 129.834 -1.498 RESID 246 (Q): HA 5.480 5.480 4.986 0.494 RESID 246 (Q): C 175.561 175.561 174.921 0.640 RESID 246 (Q): CA 54.438 54.438 54.703 -0.265 RESID 246 (Q): CB 31.554 31.554 30.583 0.971 RESID 246 (Q): H 8.379 8.379 8.610 -0.231 RESID 247 (C): N 116.801 116.801 124.002 -7.201 RESID 247 (C): HA 5.114 5.114 5.314 -0.200 RESID 247 (C): C 172.075 172.075 172.788 -0.713 RESID 247 (C): CA 56.345 56.345 55.161 1.184 RESID 247 (C): CB 32.050 32.050 30.225 1.825 RESID 247 (C): H 9.249 9.249 9.302 -0.053 RESID 248 (V): N 120.600 120.600 125.732 -5.132 RESID 248 (V): HA 5.026 5.026 5.162 -0.136 RESID 248 (V): C 176.256 176.256 175.081 1.175 RESID 248 (V): CA 61.248 61.248 61.197 0.051 RESID 248 (V): CB 34.444 34.444 33.761 0.683 RESID 248 (V): H 8.394 8.394 9.001 -0.607 RESID 249 (V): N 119.250 119.250 122.977 -3.727 RESID 249 (V): HA 5.631 5.631 5.027 0.604 RESID 249 (V): C 175.657 175.657 174.494 1.163 RESID 249 (V): CA 57.398 57.398 58.681 -1.283 RESID 249 (V): CB 35.514 35.514 33.960 1.554 RESID 249 (V): H 8.944 8.944 9.145 -0.201 RESID 250 (E): HA 4.708 4.708 4.626 0.082 RESID 250 (E): C 176.890 176.890 176.526 0.364 RESID 250 (E): CA 55.195 55.195 54.666 0.529 RESID 250 (E): CB 29.683 29.683 30.148 -0.465 RESID 251 (D): N 127.976 127.976 128.470 -0.494 RESID 251 (D): HA 4.309 4.309 4.519 -0.210 RESID 251 (D): C 176.900 176.900 176.910 -0.010 RESID 251 (D): CA 57.111 57.111 57.549 -0.438 RESID 251 (D): CB 40.816 40.816 40.803 0.013 RESID 251 (D): H 8.357 8.357 8.461 -0.104 RESID 252 (D): N 115.190 115.190 117.670 -2.480 RESID 252 (D): HA 4.405 4.405 4.492 -0.087 RESID 252 (D): C 176.293 176.293 176.932 -0.639 RESID 252 (D): CA 55.525 55.525 56.215 -0.690 RESID 252 (D): CB 40.375 40.375 41.046 -0.671 RESID 252 (D): H 9.054 9.054 8.036 1.018 RESID 253 (K): N 117.202 117.202 117.263 -0.061 RESID 253 (K): HA 4.423 4.423 4.462 -0.039 RESID 253 (K): C 176.510 176.510 176.796 -0.286 RESID 253 (K): CA 58.155 58.155 57.050 1.105 RESID 253 (K): CB 36.643 36.643 35.403 1.240 RESID 253 (K): H 7.920 7.920 7.897 0.023 RESID 254 (V): N 119.558 119.558 119.562 -0.004 RESID 254 (V): HA 4.205 4.205 4.230 -0.025 RESID 254 (V): C 173.398 173.398 174.623 -1.225 RESID 254 (V): CA 62.024 62.024 60.721 1.303 RESID 254 (V): CB 35.209 35.209 34.728 0.480 RESID 254 (V): H 7.850 7.850 8.253 -0.403 RESID 255 (G): N 111.966 111.966 110.894 1.072 RESID 255 (G): C 174.736 174.736 174.949 -0.213 RESID 255 (G): CA 43.332 43.332 43.926 -0.594 RESID 255 (G): H 7.421 7.421 8.384 -0.963 RESID 256 (T): N 111.192 111.192 111.683 -0.491 RESID 256 (T): HA 3.714 3.714 4.103 -0.389 RESID 256 (T): C 174.767 174.767 176.066 -1.299 RESID 256 (T): CA 65.953 65.953 64.097 1.856 RESID 256 (T): CB 67.216 67.216 68.639 -1.423 RESID 256 (T): H 8.683 8.683 8.483 0.200 RESID 257 (D): N 121.124 121.124 122.669 -1.545 RESID 257 (D): HA 4.351 4.351 4.325 0.026 RESID 257 (D): C 178.425 178.425 178.298 0.127 RESID 257 (D): CA 57.268 57.268 58.133 -0.865 RESID 257 (D): CB 39.437 39.437 40.320 -0.883 RESID 257 (D): H 8.517 8.517 8.554 -0.037 RESID 258 (L): N 123.141 123.141 118.612 4.529 RESID 258 (L): HA 4.270 4.270 4.112 0.158 RESID 258 (L): C 178.425 178.425 178.771 -0.346 RESID 258 (L): CA 57.470 57.470 58.070 -0.600 RESID 258 (L): CB 41.854 41.854 40.932 0.922 RESID 258 (L): H 7.607 7.607 7.539 0.068 RESID 259 (L): N 117.391 117.391 117.360 0.031 RESID 259 (L): HA 3.896 3.896 4.086 -0.190 RESID 259 (L): C 178.456 178.456 178.943 -0.487 RESID 259 (L): CA 58.170 58.170 57.982 0.188 RESID 259 (L): CB 42.297 42.297 41.001 1.296 RESID 259 (L): H 7.468 7.468 7.426 0.042 RESID 260 (E): N 116.897 116.897 120.114 -3.217 RESID 260 (E): HA 3.723 3.723 3.927 -0.204 RESID 260 (E): C 179.172 179.172 179.133 0.039 RESID 260 (E): CA 61.116 61.116 59.910 1.206 RESID 260 (E): CB 29.643 29.643 29.213 0.430 RESID 260 (E): H 8.263 8.263 8.798 -0.535 RESID 261 (E): N 120.890 120.890 120.417 0.473 RESID 261 (E): HA 3.897 3.897 4.107 -0.210 RESID 261 (E): C 178.773 178.773 178.911 -0.138 RESID 261 (E): CA 59.584 59.584 58.956 0.628 RESID 261 (E): CB 29.851 29.851 29.807 0.044 RESID 261 (E): H 8.040 8.040 7.875 0.165 RESID 262 (E): N 116.104 116.104 119.205 -3.101 RESID 262 (E): HA 4.046 4.046 3.769 0.277 RESID 262 (E): C 178.814 178.814 178.807 0.007 RESID 262 (E): CA 58.733 58.733 58.848 -0.115 RESID 262 (E): CB 29.689 29.689 29.246 0.443 RESID 262 (E): H 8.415 8.415 8.097 0.318 RESID 263 (I): N 118.064 118.064 117.661 0.403 RESID 263 (I): HA 4.014 4.014 3.574 0.440 RESID 263 (I): C 177.631 177.631 177.535 0.096 RESID 263 (I): CA 65.569 65.569 64.496 1.073 RESID 263 (I): CB 39.009 39.009 37.731 1.278 RESID 263 (I): H 8.261 8.261 8.119 0.142 RESID 264 (T): N 108.088 108.088 111.851 -3.763 RESID 264 (T): HA 3.740 3.740 4.171 -0.431 RESID 264 (T): C 176.044 176.044 176.056 -0.012 RESID 264 (T): CA 65.209 65.209 64.916 0.293 RESID 264 (T): CB 69.049 69.049 68.791 0.258 RESID 264 (T): H 8.099 8.099 7.678 0.421 RESID 265 (K): N 119.548 119.548 121.221 -1.673 RESID 265 (K): HA 4.169 4.169 4.193 -0.024 RESID 265 (K): C 178.830 178.830 178.414 0.416 RESID 265 (K): CA 58.679 58.679 58.110 0.569 RESID 265 (K): CB 32.065 32.065 32.149 -0.084 RESID 265 (K): H 7.062 7.062 7.500 -0.438 RESID 266 (F): N 121.515 121.515 118.392 3.123 RESID 266 (F): HA 5.099 5.099 4.590 0.509 RESID 266 (F): C 177.631 177.631 177.478 0.153 RESID 266 (F): CA 57.655 57.655 56.802 0.853 RESID 266 (F): CB 35.356 35.356 37.674 -2.318 RESID 266 (F): H 7.418 7.418 7.548 -0.130 RESID 267 (E): N 122.420 122.420 119.540 2.880 RESID 267 (E): HA 4.509 4.509 4.275 0.234 RESID 267 (E): C 177.662 177.662 178.524 -0.862 RESID 267 (E): CA 58.743 58.743 58.910 -0.167 RESID 267 (E): CB 30.502 30.502 28.750 1.752 RESID 267 (E): H 8.042 8.042 7.916 0.126 RESID 268 (E): N 119.800 119.800 118.507 1.293 RESID 268 (E): HA 4.005 4.005 4.289 -0.284 RESID 268 (E): C 176.713 176.713 177.886 -1.173 RESID 268 (E): CA 58.770 58.770 58.785 -0.015 RESID 268 (E): CB 28.755 28.755 29.252 -0.497 RESID 268 (E): H 9.408 9.408 7.988 1.420 RESID 269 (H): N 113.028 113.028 115.085 -2.057 RESID 269 (H): HA 5.117 5.117 5.018 0.099 RESID 269 (H): C 173.958 173.958 174.512 -0.554 RESID 269 (H): CA 57.551 57.551 57.591 -0.040 RESID 269 (H): CB 35.223 35.223 32.705 2.518 RESID 269 (H): H 7.479 7.479 8.295 -0.816 RESID 270 (V): N 116.766 116.766 120.054 -3.288 RESID 270 (V): HA 3.596 3.596 4.100 -0.504 RESID 270 (V): C 173.273 173.273 175.319 -2.046 RESID 270 (V): CA 62.967 62.967 62.419 0.548 RESID 270 (V): CB 33.871 33.871 32.393 1.478 RESID 270 (V): H 8.107 8.107 8.017 0.090 RESID 271 (Q): N 126.360 126.360 127.997 -1.637 RESID 271 (Q): HA 2.784 2.784 3.123 -0.339 RESID 271 (Q): C 175.779 175.779 175.506 0.273 RESID 271 (Q): CA 56.392 56.392 56.923 -0.531 RESID 271 (Q): CB 28.853 28.853 29.344 -0.491 RESID 271 (Q): H 8.516 8.516 8.597 -0.081 RESID 272 (S): N 109.030 109.030 113.802 -4.772 RESID 272 (S): HA 4.405 4.405 4.649 -0.244 RESID 272 (S): C 171.294 171.294 172.646 -1.352 RESID 272 (S): CA 57.837 57.837 56.990 0.847 RESID 272 (S): CB 65.344 65.344 66.458 -1.114 RESID 272 (S): H 7.348 7.348 7.854 -0.506 RESID 273 (V): N 119.322 119.322 125.638 -6.316 RESID 273 (V): HA 5.023 5.023 4.288 0.735 RESID 273 (V): C 172.977 172.977 175.117 -2.140 RESID 273 (V): CA 60.101 60.101 61.961 -1.860 RESID 273 (V): CB 35.269 35.269 33.002 2.267 RESID 273 (V): H 8.598 8.598 8.586 0.012 RESID 274 (D): N 124.380 124.380 128.962 -4.582 RESID 274 (D): HA 5.090 5.090 4.909 0.181 RESID 274 (D): C 174.814 174.814 174.853 -0.039 RESID 274 (D): CA 52.566 52.566 52.905 -0.339 RESID 274 (D): CB 45.145 45.145 45.111 0.034 RESID 274 (D): H 8.906 8.906 8.466 0.440 RESID 275 (I): N 122.948 122.948 122.459 0.489 RESID 275 (I): HA 4.218 4.218 4.357 -0.139 RESID 275 (I): C 175.328 175.328 176.029 -0.701 RESID 275 (I): CA 60.650 60.650 59.627 1.023 RESID 275 (I): CB 36.145 36.145 37.096 -0.951 RESID 275 (I): H 8.912 8.912 8.566 0.346 RESID 276 (A): N 133.690 133.690 131.817 1.873 RESID 276 (A): HA 4.323 4.323 4.366 -0.043 RESID 276 (A): C 177.974 177.974 176.908 1.066 RESID 276 (A): CA 53.568 53.568 52.855 0.713 RESID 276 (A): CB 19.325 19.325 20.264 -0.939 RESID 276 (A): H 9.008 9.008 9.011 -0.003 RESID 277 (A): N 118.383 118.383 118.201 0.182 RESID 277 (A): HA 4.505 4.505 4.527 -0.022 RESID 277 (A): C 174.892 174.892 174.356 0.536 RESID 277 (A): CA 52.726 52.726 51.787 0.939 RESID 277 (A): CB 21.783 21.783 20.957 0.826 RESID 277 (A): H 7.991 7.991 7.659 0.332 RESID 278 (F): N 122.104 122.104 123.603 -1.499 RESID 278 (F): HA 5.132 5.132 4.988 0.144 RESID 278 (F): C 173.966 173.966 173.910 0.056 RESID 278 (F): CA 57.350 57.350 56.933 0.417 RESID 278 (F): CB 41.331 41.331 41.261 0.070 RESID 278 (F): H 8.426 8.426 8.656 -0.230 RESID 279 (N): N 123.277 123.277 127.236 -3.959 RESID 279 (N): HA 5.017 5.017 5.044 -0.027 RESID 279 (N): C 173.335 173.335 173.333 0.002 RESID 279 (N): CA 52.589 52.589 51.969 0.620 RESID 279 (N): CB 42.676 42.676 41.080 1.596 RESID 279 (N): H 8.729 8.729 8.852 -0.123 RESID 280 (K): N 123.692 123.692 123.180 0.512 RESID 280 (K): HA 4.551 4.551 4.433 0.118 RESID 280 (K): C 176.417 176.417 175.652 0.765 RESID 280 (K): CA 56.797 56.797 55.575 1.222 RESID 280 (K): CB 32.487 32.487 33.076 -0.589 RESID 280 (K): H 8.636 8.636 8.441 0.195 N HA C CA CB H RESID 151 (G): 0.288 ----- 1.609 0.065 ----- 0.614 RESID 152 (S): -0.390 -0.018 -0.212 0.321 0.224 -0.129 RESID 153 (E): 2.284 0.308 0.441 -2.019 0.963 0.106 RESID 154 (D): 0.625 -0.054 0.876 0.154 -1.401 0.070 RESID 155 (D): 0.199 0.123 0.891 -1.115 -0.504 0.053 RESID 156 (D): -3.160 -0.006 0.882 0.133 -1.000 -0.222 RESID 157 (I): -3.755 -0.076 0.248 1.014 1.726 -0.031 RESID 158 (D): -2.653 0.154 -0.332 0.323 -0.722 -0.010 RESID 159 (L): 6.934 0.402 2.024 -0.485 0.621 0.040 RESID 160 (F): -0.091 0.015 0.174 0.382 0.296 -0.560 RESID 161 (G): -0.071 ----- 0.298 0.407 ----- 0.667 RESID 162 (S): -2.140 -0.160 1.942 0.511 -1.009 -0.055 RESID 163 (D): 0.889 -0.380 0.960 1.564 -2.274 0.396 RESID 164 (N): -1.975 0.049 0.490 -0.657 -0.767 -1.161 RESID 165 (E): 4.274 -0.184 2.139 1.157 -0.249 0.011 RESID 166 (E): 0.775 -0.071 0.709 0.957 0.506 0.309 RESID 167 (E): -1.941 0.089 0.167 1.465 -0.361 -0.132 RESID 168 (D): 0.831 0.120 0.390 0.447 1.143 -0.064 RESID 169 (K): -3.128 0.167 0.423 -0.373 -0.180 0.396 RESID 170 (E): 0.847 0.123 -0.678 -0.879 0.496 0.154 RESID 171 (A): 2.298 0.092 0.403 -0.630 0.315 -0.990 RESID 172 (A): 0.767 0.184 0.069 -0.396 0.319 0.548 RESID 173 (Q): 0.487 0.090 -0.148 -0.252 0.006 -0.013 RESID 174 (L): -0.719 0.204 -0.310 -0.429 0.233 -0.066 RESID 175 (R): 1.660 0.108 -0.900 0.342 0.878 -0.499 RESID 176 (E): -0.749 -0.062 -0.094 -0.240 0.600 0.110 RESID 177 (E): 1.127 0.127 -0.524 -0.154 -0.081 0.008 RESID 178 (R): -0.680 -0.177 -0.025 -0.540 -0.653 -0.351 RESID 179 (L): 0.893 0.071 0.001 -0.326 0.313 0.447 RESID 180 (R): 1.535 0.073 -0.809 -0.389 0.794 0.436 RESID 181 (Q): -0.393 0.083 -0.921 -1.133 1.128 -0.387 RESID 182 (Y): -1.316 0.394 -0.150 -1.708 -0.014 -0.411 RESID 183 (A): 2.515 0.236 -0.112 -0.662 0.625 -0.044 RESID 184 (E): -0.132 0.039 -1.074 -0.568 0.228 0.309 RESID 185 (K): 4.491 -0.091 0.331 3.121 0.234 0.198 RESID 186 (K): -0.532 0.275 1.023 0.867 2.300 0.490 RESID 187 (A): -1.745 -0.100 2.269 -0.060 -0.344 -0.451 RESID 188 (K): 2.336 -0.275 1.579 1.304 -1.469 0.428 RESID 189 (K): 1.889 -0.021 -1.496 0.218 0.977 -0.302 RESID 190 (P): ----- -0.058 1.047 0.183 1.698 ----- RESID 191 (A): 1.000 -0.241 0.869 0.928 0.059 0.476 RESID 192 (L): -6.350 -0.251 0.742 1.082 2.354 -0.448 RESID 193 (V): 3.363 0.316 -0.246 -1.413 1.992 0.411 RESID 194 (A): 0.386 -0.125 1.299 0.906 -2.399 -0.378 RESID 195 (K): 2.651 0.304 1.322 -0.024 0.250 0.693 RESID 196 (S): -2.554 0.207 -0.828 0.583 0.157 -0.181 RESID 197 (S): -2.885 -0.064 1.132 -0.625 0.332 0.123 RESID 198 (I): -0.611 -0.096 -1.384 0.755 1.181 -0.182 RESID 199 (L): 0.057 -0.049 -0.634 -0.699 2.995 -0.325 RESID 200 (L): 1.562 0.066 -0.897 0.279 0.056 0.159 RESID 201 (D): -0.324 0.267 0.119 -0.001 1.987 -0.042 RESID 202 (V): 0.749 0.086 0.029 -0.732 0.099 0.694 RESID 203 (K): -0.732 -0.006 -0.079 1.206 -2.487 0.112 RESID 204 (P): ----- 0.613 -0.215 -1.069 1.236 ----- RESID 205 (W): -1.543 -0.213 0.056 0.593 0.554 -1.923 RESID 206 (D): -2.713 -0.237 -1.493 1.634 -2.153 0.305 RESID 207 (D): -4.601 -0.173 -0.925 -1.516 -0.786 0.121 RESID 208 (E): 2.740 0.071 0.858 -0.191 0.847 0.538 RESID 209 (T): 2.566 -0.160 0.439 0.788 0.598 0.342 RESID 210 (D): 0.535 -0.017 -0.715 -0.140 -0.864 0.573 RESID 211 (M): -0.784 0.469 3.731 -3.440 -3.381 0.239 RESID 212 (A): 6.287 0.312 1.893 0.254 -0.567 0.183 RESID 213 (Q): 2.740 -0.048 0.097 -0.214 0.280 -0.617 RESID 214 (L): -1.009 -0.483 -0.979 1.073 0.996 0.520 RESID 215 (E): -0.656 -0.561 -2.044 0.577 -1.408 -0.290 RESID 216 (A): -1.086 -0.098 1.379 -0.234 -0.557 -0.474 RESID 217 (C): -0.877 -0.430 0.225 0.140 -2.062 0.295 RESID 218 (V): -0.093 -0.791 -2.086 0.807 -0.257 -0.143 RESID 219 (R): -3.868 -0.782 -0.144 0.834 -0.458 -0.222 RESID 220 (S): 1.303 -0.111 0.577 0.938 -0.670 -0.070 RESID 221 (I): 1.617 -0.103 0.410 1.301 0.360 0.280 RESID 222 (Q): 2.331 0.165 0.242 -0.698 0.404 -0.070 RESID 223 (L): -1.959 -0.156 -0.101 -0.269 0.385 0.040 RESID 224 (D): -0.304 -0.121 -0.092 -0.052 -0.452 -0.195 RESID 225 (G): -0.411 ----- -0.869 0.596 ----- -0.201 RESID 226 (L): -1.305 0.166 0.513 0.038 3.542 0.065 RESID 227 (V): 1.146 0.309 1.822 0.910 0.464 -0.350 RESID 228 (W): 3.698 -0.317 0.843 1.845 -0.813 0.508 RESID 229 (G): 6.408 ----- 0.358 -0.058 ----- 0.464 RESID 230 (A): 5.304 -0.032 -0.323 -0.212 0.791 0.094 RESID 231 (S): -3.205 -0.129 -0.455 -0.700 1.257 0.415 RESID 232 (K): -3.082 -0.122 0.151 0.100 0.670 -0.075 RESID 233 (L): 2.074 -0.171 1.565 0.057 -0.737 -0.033 RESID 234 (V): 1.499 0.052 -0.317 0.374 1.022 -0.152 RESID 235 (P): ----- 0.047 0.994 0.466 0.693 ----- RESID 236 (V): -3.866 -0.142 -0.700 -0.406 -0.333 -0.074 RESID 237 (G): 2.179 ----- 1.264 0.677 ----- 0.221 RESID 238 (Y): ----- -0.167 -0.589 0.642 -1.472 ----- RESID 239 (G): -5.595 ----- 0.056 0.649 ----- 0.013 RESID 240 (I): -4.224 0.100 0.417 -1.376 1.292 0.412 RESID 241 (R): -0.583 -0.056 -0.853 0.149 -0.972 0.452 RESID 242 (K): -4.887 0.131 -0.452 -1.039 -0.721 -0.244 RESID 243 (L): -1.062 -0.171 -0.616 0.689 0.584 -0.312 RESID 244 (Q): 0.850 0.627 0.622 0.325 2.058 -0.020 RESID 245 (I): -2.074 0.524 -1.830 0.259 0.751 0.318 RESID 246 (Q): -1.498 0.494 0.640 -0.265 0.971 -0.231 RESID 247 (C): -7.201 -0.200 -0.713 1.184 1.825 -0.053 RESID 248 (V): -5.132 -0.136 1.175 0.051 0.683 -0.607 RESID 249 (V): -3.727 0.604 1.163 -1.283 1.554 -0.201 RESID 250 (E): ----- 0.082 0.364 0.529 -0.465 ----- RESID 251 (D): -0.494 -0.210 -0.010 -0.438 0.013 -0.104 RESID 252 (D): -2.480 -0.087 -0.639 -0.690 -0.671 1.018 RESID 253 (K): -0.061 -0.039 -0.286 1.105 1.240 0.023 RESID 254 (V): -0.004 -0.025 -1.225 1.303 0.480 -0.403 RESID 255 (G): 1.072 ----- -0.213 -0.594 ----- -0.963 RESID 256 (T): -0.491 -0.389 -1.299 1.856 -1.423 0.200 RESID 257 (D): -1.545 0.026 0.127 -0.865 -0.883 -0.037 RESID 258 (L): 4.529 0.158 -0.346 -0.600 0.922 0.068 RESID 259 (L): 0.031 -0.190 -0.487 0.188 1.296 0.042 RESID 260 (E): -3.217 -0.204 0.039 1.206 0.430 -0.535 RESID 261 (E): 0.473 -0.210 -0.138 0.628 0.044 0.165 RESID 262 (E): -3.101 0.277 0.007 -0.115 0.443 0.318 RESID 263 (I): 0.403 0.440 0.096 1.073 1.278 0.142 RESID 264 (T): -3.763 -0.431 -0.012 0.293 0.258 0.421 RESID 265 (K): -1.673 -0.024 0.416 0.569 -0.084 -0.438 RESID 266 (F): 3.123 0.509 0.153 0.853 -2.318 -0.130 RESID 267 (E): 2.880 0.234 -0.862 -0.167 1.752 0.126 RESID 268 (E): 1.293 -0.284 -1.173 -0.015 -0.497 1.420 RESID 269 (H): -2.057 0.099 -0.554 -0.040 2.518 -0.816 RESID 270 (V): -3.288 -0.504 -2.046 0.548 1.478 0.090 RESID 271 (Q): -1.637 -0.339 0.273 -0.531 -0.491 -0.081 RESID 272 (S): -4.772 -0.244 -1.352 0.847 -1.114 -0.506 RESID 273 (V): -6.316 0.735 -2.140 -1.860 2.267 0.012 RESID 274 (D): -4.582 0.181 -0.039 -0.339 0.034 0.440 RESID 275 (I): 0.489 -0.139 -0.701 1.023 -0.951 0.346 RESID 276 (A): 1.873 -0.043 1.066 0.713 -0.939 -0.003 RESID 277 (A): 0.182 -0.022 0.536 0.939 0.826 0.332 RESID 278 (F): -1.499 0.144 0.056 0.417 0.070 -0.230 RESID 279 (N): -3.959 -0.027 0.002 0.620 1.596 -0.123 RESID 280 (K): 0.512 0.118 0.765 1.222 -0.589 0.195 DATA CS_STAT_INFO N RMS: 2.690 ppm Count: 125 Average Difference: 0.348 +/- 2.678 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 138 Average Difference: -0.008 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.969 ppm Count: 131 Average Difference: -0.090 +/- 0.968 ppm DATA CS_STAT_INFO CA RMS: 0.896 ppm Count: 131 Average Difference: -0.148 +/- 0.887 ppm DATA CS_STAT_INFO CB RMS: 1.182 ppm Count: 124 Average Difference: -0.194 +/- 1.171 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 125 Average Difference: -0.015 +/- 0.426 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.487 4.487 4.613 -0.126 RESID 150 (P): C 177.579 177.579 177.092 0.487 RESID 150 (P): CA 63.584 63.584 62.350 1.234 RESID 150 (P): CB 32.169 32.169 31.949 0.220 RESID 151 (G): N 111.196 111.196 112.303 -1.107 RESID 151 (G): C 174.909 174.909 174.535 0.374 RESID 151 (G): CA 45.352 45.352 44.927 0.425 RESID 151 (G): H 8.773 8.773 8.527 0.246 RESID 152 (S): N 115.921 115.921 123.344 -7.423 RESID 152 (S): HA 4.517 4.517 4.544 -0.027 RESID 152 (S): C 174.334 174.334 174.767 -0.433 RESID 152 (S): CA 58.311 58.311 57.395 0.916 RESID 152 (S): CB 64.010 64.010 62.325 1.685 RESID 152 (S): H 8.244 8.244 8.525 -0.281 RESID 153 (E): N 122.697 122.697 124.318 -1.621 RESID 153 (E): HA 4.322 4.322 3.905 0.417 RESID 153 (E): C 176.551 176.551 175.590 0.961 RESID 153 (E): CA 57.108 57.108 58.316 -1.208 RESID 153 (E): CB 29.866 29.866 29.495 0.371 RESID 153 (E): H 8.722 8.722 8.651 0.071 RESID 154 (D): N 120.310 120.310 118.048 2.262 RESID 154 (D): HA 4.592 4.592 4.346 0.246 RESID 154 (D): C 176.081 176.081 174.531 1.550 RESID 154 (D): CA 54.642 54.642 55.481 -0.840 RESID 154 (D): CB 41.253 41.253 40.906 0.347 RESID 154 (D): H 8.261 8.261 7.960 0.301 RESID 155 (D): N 120.450 120.450 120.630 -0.180 RESID 155 (D): HA 4.593 4.593 4.569 0.024 RESID 155 (D): C 176.088 176.088 175.544 0.544 RESID 155 (D): CA 54.520 54.520 54.833 -0.313 RESID 155 (D): CB 41.095 41.095 41.240 -0.145 RESID 155 (D): H 8.160 8.160 8.403 -0.243 RESID 156 (D): N 120.662 120.662 124.712 -4.050 RESID 156 (D): HA 4.596 4.596 4.884 -0.288 RESID 156 (D): C 176.305 176.305 175.448 0.857 RESID 156 (D): CA 54.566 54.566 53.808 0.758 RESID 156 (D): CB 41.200 41.200 41.890 -0.690 RESID 156 (D): H 8.282 8.282 8.569 -0.287 RESID 157 (I): N 120.543 120.543 123.606 -3.063 RESID 157 (I): HA 4.097 4.097 4.320 -0.223 RESID 157 (I): C 175.969 175.969 175.745 0.224 RESID 157 (I): CA 61.583 61.583 59.341 2.242 RESID 157 (I): CB 39.023 39.023 40.194 -1.171 RESID 157 (I): H 7.922 7.922 8.223 -0.301 RESID 158 (D): N 123.990 123.990 123.160 0.830 RESID 158 (D): HA 4.595 4.595 4.523 0.072 RESID 158 (D): C 176.416 176.416 175.956 0.460 RESID 158 (D): CA 54.353 54.353 55.183 -0.830 RESID 158 (D): CB 41.060 41.060 40.329 0.731 RESID 158 (D): H 8.370 8.370 8.481 -0.111 RESID 159 (L): N 123.071 123.071 124.363 -1.292 RESID 159 (L): HA 4.192 4.192 4.143 0.049 RESID 159 (L): C 177.491 177.491 176.289 1.202 RESID 159 (L): CA 55.597 55.597 54.916 0.681 RESID 159 (L): CB 41.930 41.930 42.401 -0.471 RESID 159 (L): H 8.100 8.100 7.986 0.114 RESID 160 (F): N 119.602 119.602 119.466 0.136 RESID 160 (F): HA 4.624 4.624 4.735 -0.111 RESID 160 (F): C 176.573 176.573 175.902 0.671 RESID 160 (F): CA 58.000 58.000 56.799 1.201 RESID 160 (F): CB 39.456 39.456 39.683 -0.227 RESID 160 (F): H 8.203 8.203 7.417 0.786 RESID 161 (G): N 110.253 110.253 113.193 -2.940 RESID 161 (G): C 174.200 174.200 174.384 -0.184 RESID 161 (G): CA 45.527 45.527 45.435 0.092 RESID 161 (G): H 8.252 8.252 8.999 -0.747 RESID 162 (S): N 115.670 115.670 118.311 -2.641 RESID 162 (S): HA 4.517 4.517 4.547 -0.030 RESID 162 (S): C 174.334 174.334 174.681 -0.347 RESID 162 (S): CA 58.337 58.337 58.859 -0.522 RESID 162 (S): CB 64.000 64.000 65.352 -1.352 RESID 162 (S): H 8.264 8.264 8.128 0.136 RESID 163 (D): N 122.200 122.200 121.297 0.903 RESID 163 (D): HA 4.647 4.647 4.344 0.303 RESID 163 (D): C 176.013 176.013 174.446 1.567 RESID 163 (D): CA 54.519 54.519 55.336 -0.817 RESID 163 (D): CB 41.059 41.059 40.343 0.716 RESID 163 (D): H 8.506 8.506 8.672 -0.166 RESID 164 (N): N 118.818 118.818 120.293 -1.475 RESID 164 (N): HA 4.716 4.716 4.932 -0.216 RESID 164 (N): C 175.342 175.342 174.068 1.274 RESID 164 (N): CA 53.462 53.462 52.979 0.483 RESID 164 (N): CB 39.187 39.187 40.092 -0.904 RESID 164 (N): H 8.341 8.341 8.326 0.015 RESID 165 (E): N 121.575 121.575 123.145 -1.570 RESID 165 (E): HA 4.270 4.270 4.502 -0.232 RESID 165 (E): C 176.842 176.842 176.085 0.757 RESID 165 (E): CA 57.136 57.136 54.999 2.137 RESID 165 (E): CB 30.211 30.211 31.292 -1.081 RESID 165 (E): H 8.458 8.458 8.645 -0.187 RESID 166 (E): N 121.335 121.335 125.233 -3.898 RESID 166 (E): HA 4.256 4.256 4.378 -0.122 RESID 166 (E): C 176.842 176.842 175.903 0.939 RESID 166 (E): CA 57.100 57.100 55.871 1.229 RESID 166 (E): CB 30.236 30.236 28.425 1.811 RESID 166 (E): H 8.410 8.410 8.794 -0.384 RESID 167 (E): N 122.117 122.117 125.414 -3.297 RESID 167 (E): HA 4.227 4.227 4.128 0.099 RESID 167 (E): C 176.573 176.573 176.707 -0.134 RESID 167 (E): CA 57.020 57.020 58.935 -1.915 RESID 167 (E): CB 30.528 30.528 29.836 0.692 RESID 167 (E): H 8.354 8.354 8.546 -0.192 RESID 168 (D): N 122.036 122.036 114.615 7.421 RESID 168 (D): HA 4.628 4.628 4.661 -0.033 RESID 168 (D): C 176.800 176.800 176.134 0.666 RESID 168 (D): CA 54.520 54.520 53.864 0.657 RESID 168 (D): CB 41.418 41.418 40.376 1.042 RESID 168 (D): H 8.383 8.383 8.410 -0.027 RESID 169 (K): N 123.209 123.209 120.256 2.953 RESID 169 (K): HA 4.146 4.146 4.071 0.075 RESID 169 (K): C 178.320 178.320 177.476 0.844 RESID 169 (K): CA 58.378 58.378 58.926 -0.548 RESID 169 (K): CB 32.556 32.556 31.747 0.809 RESID 169 (K): H 8.409 8.409 8.370 0.039 RESID 170 (E): N 120.540 120.540 120.109 0.431 RESID 170 (E): HA 4.152 4.152 4.063 0.089 RESID 170 (E): C 178.163 178.163 178.968 -0.805 RESID 170 (E): CA 58.318 58.318 59.113 -0.795 RESID 170 (E): CB 29.525 29.525 28.816 0.709 RESID 170 (E): H 8.351 8.351 8.841 -0.490 RESID 171 (A): N 123.622 123.622 121.701 1.921 RESID 171 (A): HA 4.165 4.165 4.223 -0.058 RESID 171 (A): C 180.021 180.021 179.570 0.451 RESID 171 (A): CA 54.356 54.356 54.598 -0.242 RESID 171 (A): CB 18.497 18.497 18.036 0.461 RESID 171 (A): H 8.124 8.124 8.295 -0.171 RESID 172 (A): N 121.918 121.918 121.444 0.474 RESID 172 (A): HA 4.105 4.105 3.889 0.216 RESID 172 (A): C 179.820 179.820 179.734 0.086 RESID 172 (A): CA 54.824 54.824 55.052 -0.228 RESID 172 (A): CB 18.568 18.568 18.178 0.390 RESID 172 (A): H 8.252 8.252 7.845 0.407 RESID 173 (Q): N 118.383 118.383 118.331 0.052 RESID 173 (Q): HA 4.152 4.152 4.033 0.119 RESID 173 (Q): C 178.230 178.230 178.598 -0.368 RESID 173 (Q): CA 58.251 58.251 58.801 -0.550 RESID 173 (Q): CB 28.396 28.396 28.442 -0.046 RESID 173 (Q): H 8.105 8.105 8.307 -0.202 RESID 174 (L): N 121.050 121.050 119.945 1.105 RESID 174 (L): HA 4.204 4.204 3.995 0.209 RESID 174 (L): C 179.014 179.014 179.310 -0.296 RESID 174 (L): CA 57.313 57.313 57.725 -0.412 RESID 174 (L): CB 41.732 41.732 41.287 0.445 RESID 174 (L): H 7.919 7.919 8.012 -0.093 RESID 175 (R): N 120.404 120.404 118.986 1.418 RESID 175 (R): HA 4.051 4.051 3.965 0.086 RESID 175 (R): C 178.163 178.163 178.505 -0.342 RESID 175 (R): CA 59.182 59.182 58.900 0.282 RESID 175 (R): CB 30.196 30.196 29.267 0.928 RESID 175 (R): H 8.017 8.017 8.452 -0.435 RESID 176 (E): N 119.151 119.151 119.913 -0.762 RESID 176 (E): HA 4.065 4.065 4.021 0.044 RESID 176 (E): C 178.828 178.828 178.679 0.149 RESID 176 (E): CA 58.803 58.803 59.595 -0.792 RESID 176 (E): CB 29.940 29.940 29.583 0.357 RESID 176 (E): H 8.144 8.144 8.190 -0.046 RESID 177 (E): N 120.445 120.445 119.943 0.502 RESID 177 (E): HA 4.139 4.139 3.953 0.186 RESID 177 (E): C 178.566 178.566 178.844 -0.278 RESID 177 (E): CA 58.903 58.903 59.450 -0.548 RESID 177 (E): CB 29.559 29.559 29.380 0.179 RESID 177 (E): H 8.156 8.156 8.481 -0.325 RESID 178 (R): N 120.130 120.130 119.014 1.116 RESID 178 (R): HA 4.126 4.126 4.167 -0.041 RESID 178 (R): C 178.656 178.656 178.995 -0.339 RESID 178 (R): CA 58.903 58.903 59.242 -0.339 RESID 178 (R): CB 29.559 29.559 30.333 -0.774 RESID 178 (R): H 8.158 8.158 7.969 0.189 RESID 179 (L): N 120.150 120.150 118.414 1.736 RESID 179 (L): HA 4.193 4.193 4.310 -0.117 RESID 179 (L): C 179.350 179.350 179.298 0.052 RESID 179 (L): CA 57.361 57.361 57.126 0.235 RESID 179 (L): CB 41.831 41.831 41.211 0.620 RESID 179 (L): H 8.077 8.077 8.265 -0.188 RESID 180 (R): N 120.794 120.794 119.848 0.946 RESID 180 (R): HA 4.164 4.164 4.103 0.061 RESID 180 (R): C 178.202 178.202 178.193 0.009 RESID 180 (R): CA 58.243 58.243 58.440 -0.197 RESID 180 (R): CB 30.176 30.176 28.918 1.258 RESID 180 (R): H 8.013 8.013 8.755 -0.742 RESID 181 (Q): N 119.140 119.140 120.131 -0.991 RESID 181 (Q): HA 4.149 4.149 4.045 0.104 RESID 181 (Q): C 177.603 177.603 178.451 -0.848 RESID 181 (Q): CA 57.776 57.776 58.852 -1.076 RESID 181 (Q): CB 29.926 29.926 28.469 1.457 RESID 181 (Q): H 8.143 8.143 7.832 0.311 RESID 182 (Y): N 120.122 120.122 120.348 -0.226 RESID 182 (Y): HA 4.432 4.432 4.217 0.215 RESID 182 (Y): C 176.839 176.839 177.491 -0.652 RESID 182 (Y): CA 59.567 59.567 61.554 -1.987 RESID 182 (Y): CB 38.411 38.411 38.409 0.002 RESID 182 (Y): H 8.099 8.099 7.838 0.261 RESID 183 (A): N 123.102 123.102 121.142 1.960 RESID 183 (A): HA 4.145 4.145 4.248 -0.103 RESID 183 (A): C 179.059 179.059 178.878 0.181 RESID 183 (A): CA 53.922 53.922 53.642 0.279 RESID 183 (A): CB 18.804 18.804 18.658 0.146 RESID 183 (A): H 8.037 8.037 7.421 0.616 RESID 184 (E): N 119.151 119.151 118.803 0.348 RESID 184 (E): HA 4.136 4.136 4.136 -0.000 RESID 184 (E): C 177.626 177.626 178.260 -0.634 RESID 184 (E): CA 57.818 57.818 58.830 -1.012 RESID 184 (E): CB 30.045 30.045 29.739 0.306 RESID 184 (E): H 8.142 8.142 8.510 -0.368 RESID 185 (K): N 120.890 120.890 117.323 3.567 RESID 185 (K): HA 4.171 4.171 4.282 -0.111 RESID 185 (K): C 177.470 177.470 178.081 -0.611 RESID 185 (K): CA 58.602 58.602 57.100 1.502 RESID 185 (K): CB 32.826 32.826 33.169 -0.343 RESID 185 (K): H 8.017 8.017 7.766 0.251 RESID 186 (K): N 120.890 120.890 117.677 3.213 RESID 186 (K): HA 4.191 4.191 4.021 0.170 RESID 186 (K): C 176.653 176.653 175.004 1.649 RESID 186 (K): CA 57.625 57.625 58.198 -0.573 RESID 186 (K): CB 32.767 32.767 31.498 1.269 RESID 186 (K): H 8.018 8.018 8.757 -0.739 RESID 187 (A): N 123.740 123.740 121.058 2.682 RESID 187 (A): HA 4.257 4.257 4.606 -0.349 RESID 187 (A): C 177.670 177.670 175.667 2.003 RESID 187 (A): CA 52.582 52.582 51.236 1.347 RESID 187 (A): CB 19.211 19.211 20.708 -1.497 RESID 187 (A): H 7.979 7.979 7.637 0.342 RESID 188 (K): N 120.535 120.535 121.068 -0.533 RESID 188 (K): HA 4.283 4.283 4.142 0.141 RESID 188 (K): C 176.390 176.390 175.965 0.425 RESID 188 (K): CA 56.275 56.275 57.333 -1.058 RESID 188 (K): CB 33.110 33.110 32.613 0.497 RESID 188 (K): H 8.086 8.086 8.600 -0.514 RESID 189 (K): N 124.424 124.424 117.152 7.272 RESID 189 (K): HA 4.582 4.582 4.230 0.352 RESID 189 (K): C 174.468 174.468 173.815 0.653 RESID 189 (K): CA 54.310 54.310 56.154 -1.843 RESID 189 (K): CB 32.637 32.637 31.461 1.176 RESID 189 (K): H 8.273 8.273 7.997 0.276 RESID 190 (P): HA 4.391 4.391 4.287 0.104 RESID 190 (P): C 176.462 176.462 176.362 0.100 RESID 190 (P): CA 63.020 63.020 63.083 -0.063 RESID 190 (P): CB 32.070 32.070 32.064 0.006 RESID 191 (A): N 124.610 124.610 122.772 1.838 RESID 191 (A): HA 4.287 4.287 4.278 0.009 RESID 191 (A): C 177.538 177.538 176.959 0.579 RESID 191 (A): CA 52.358 52.358 52.183 0.175 RESID 191 (A): CB 19.169 19.169 18.901 0.268 RESID 191 (A): H 8.379 8.379 7.464 0.915 RESID 192 (L): N 122.190 122.190 121.701 0.489 RESID 192 (L): HA 4.370 4.370 3.957 0.413 RESID 192 (L): C 176.946 176.946 175.853 1.093 RESID 192 (L): CA 54.925 54.925 55.035 -0.110 RESID 192 (L): CB 42.356 42.356 41.939 0.417 RESID 192 (L): H 8.213 8.213 8.280 -0.067 RESID 193 (V): N 122.217 122.217 118.806 3.411 RESID 193 (V): HA 4.118 4.118 4.214 -0.096 RESID 193 (V): C 175.141 175.141 175.099 0.042 RESID 193 (V): CA 61.616 61.616 61.280 0.336 RESID 193 (V): CB 33.329 33.329 32.739 0.590 RESID 193 (V): H 8.098 8.098 8.048 0.050 RESID 194 (A): N 129.928 129.928 132.228 -2.300 RESID 194 (A): HA 4.387 4.387 4.518 -0.131 RESID 194 (A): C 177.149 177.149 175.882 1.267 RESID 194 (A): CA 52.611 52.611 51.832 0.779 RESID 194 (A): CB 19.156 19.156 19.840 -0.684 RESID 194 (A): H 8.462 8.462 9.467 -1.005 RESID 195 (K): N 123.735 123.735 122.596 1.139 RESID 195 (K): HA 5.477 5.477 5.351 0.126 RESID 195 (K): C 176.417 176.417 175.724 0.693 RESID 195 (K): CA 55.436 55.436 54.811 0.625 RESID 195 (K): CB 37.688 37.688 36.849 0.839 RESID 195 (K): H 8.657 8.657 8.381 0.276 RESID 196 (S): N 115.838 115.838 116.855 -1.017 RESID 196 (S): HA 5.108 5.108 4.821 0.287 RESID 196 (S): C 171.888 171.888 172.334 -0.446 RESID 196 (S): CA 58.247 58.247 57.959 0.288 RESID 196 (S): CB 65.725 65.725 66.708 -0.983 RESID 196 (S): H 8.857 8.857 9.113 -0.256 RESID 197 (S): N 118.057 118.057 120.165 -2.108 RESID 197 (S): HA 5.223 5.223 5.499 -0.276 RESID 197 (S): C 174.114 174.114 172.904 1.210 RESID 197 (S): CA 55.994 55.994 56.388 -0.394 RESID 197 (S): CB 64.110 64.110 63.994 0.116 RESID 197 (S): H 9.135 9.135 8.995 0.140 RESID 198 (I): N 127.665 127.665 127.434 0.231 RESID 198 (I): HA 4.741 4.741 4.660 0.081 RESID 198 (I): C 173.818 173.818 174.940 -1.122 RESID 198 (I): CA 60.480 60.480 59.692 0.788 RESID 198 (I): CB 40.878 40.878 40.544 0.334 RESID 198 (I): H 9.031 9.031 9.146 -0.115 RESID 199 (L): N 128.945 128.945 128.312 0.633 RESID 199 (L): HA 5.026 5.026 5.089 -0.063 RESID 199 (L): C 175.234 175.234 175.628 -0.394 RESID 199 (L): CA 53.514 53.514 54.065 -0.551 RESID 199 (L): CB 45.520 45.520 42.531 2.989 RESID 199 (L): H 8.752 8.752 9.176 -0.424 RESID 200 (L): N 127.146 127.146 125.721 1.425 RESID 200 (L): HA 5.038 5.038 5.018 0.020 RESID 200 (L): C 174.581 174.581 175.456 -0.875 RESID 200 (L): CA 54.232 54.232 53.903 0.329 RESID 200 (L): CB 44.702 44.702 44.254 0.448 RESID 200 (L): H 9.350 9.350 8.944 0.406 RESID 201 (D): N 121.528 121.528 122.017 -0.489 RESID 201 (D): HA 5.514 5.514 5.318 0.196 RESID 201 (D): C 175.779 175.779 175.939 -0.160 RESID 201 (D): CA 52.503 52.503 52.442 0.061 RESID 201 (D): CB 43.726 43.726 41.690 2.036 RESID 201 (D): H 8.972 8.972 8.822 0.150 RESID 202 (V): N 125.557 125.557 124.095 1.462 RESID 202 (V): HA 4.536 4.536 4.333 0.203 RESID 202 (V): C 174.736 174.736 174.855 -0.119 RESID 202 (V): CA 61.286 61.286 61.813 -0.527 RESID 202 (V): CB 32.529 32.529 32.462 0.067 RESID 202 (V): H 9.815 9.815 9.119 0.696 RESID 203 (K): N 128.321 128.321 129.074 -0.753 RESID 203 (K): HA 4.818 4.818 4.751 0.067 RESID 203 (K): C 174.191 174.191 174.188 0.003 RESID 203 (K): CA 53.757 53.757 52.859 0.898 RESID 203 (K): CB 32.670 32.670 34.989 -2.319 RESID 203 (K): H 8.752 8.752 8.534 0.218 RESID 204 (P): HA 5.454 5.454 4.932 0.522 RESID 204 (P): C 176.677 176.677 176.673 0.004 RESID 204 (P): CA 61.390 61.390 62.146 -0.756 RESID 204 (P): CB 33.920 33.920 32.636 1.284 RESID 205 (W): N 117.327 117.327 121.237 -3.910 RESID 205 (W): HA 4.269 4.269 4.492 -0.223 RESID 205 (W): C 176.697 176.697 177.004 -0.307 RESID 205 (W): CA 60.695 60.695 58.853 1.841 RESID 205 (W): CB 30.586 30.586 29.867 0.719 RESID 205 (W): H 6.870 6.870 8.712 -1.842 RESID 206 (D): N 113.231 113.231 116.554 -3.323 RESID 206 (D): HA 4.605 4.605 4.948 -0.343 RESID 206 (D): C 175.608 175.608 176.724 -1.116 RESID 206 (D): CA 54.141 54.141 52.602 1.540 RESID 206 (D): CB 41.312 41.312 43.032 -1.720 RESID 206 (D): H 8.165 8.165 7.961 0.204 RESID 207 (D): N 115.430 115.430 121.396 -5.966 RESID 207 (D): HA 4.351 4.351 4.480 -0.129 RESID 207 (D): C 176.230 176.230 177.215 -0.985 RESID 207 (D): CA 55.425 55.425 57.028 -1.603 RESID 207 (D): CB 40.016 40.016 40.800 -0.784 RESID 207 (D): H 8.868 8.868 8.895 -0.027 RESID 208 (E): N 120.067 120.067 116.335 3.732 RESID 208 (E): HA 4.442 4.442 4.503 -0.061 RESID 208 (E): C 177.522 177.522 176.454 1.068 RESID 208 (E): CA 55.984 55.984 55.791 0.193 RESID 208 (E): CB 30.494 30.494 30.153 0.341 RESID 208 (E): H 8.776 8.776 8.378 0.398 RESID 209 (T): N 120.588 120.588 116.477 4.111 RESID 209 (T): HA 4.169 4.169 4.310 -0.141 RESID 209 (T): C 174.207 174.207 173.824 0.383 RESID 209 (T): CA 64.722 64.722 63.740 0.982 RESID 209 (T): CB 70.012 70.012 69.544 0.468 RESID 209 (T): H 7.725 7.725 7.527 0.198 RESID 210 (D): N 127.978 127.978 126.377 1.601 RESID 210 (D): HA 4.579 4.579 4.652 -0.073 RESID 210 (D): C 176.339 176.339 177.250 -0.911 RESID 210 (D): CA 54.042 54.042 54.208 -0.166 RESID 210 (D): CB 40.894 40.894 41.962 -1.068 RESID 210 (D): H 9.262 9.262 8.578 0.684 RESID 211 (M): N 125.896 125.896 125.379 0.517 RESID 211 (M): HA 4.590 4.590 4.337 0.253 RESID 211 (M): C 180.433 180.433 177.264 3.169 RESID 211 (M): CA 55.460 55.460 57.768 -2.308 RESID 211 (M): CB 29.162 29.162 32.605 -3.443 RESID 211 (M): H 8.858 8.858 8.760 0.098 RESID 212 (A): N 126.374 126.374 122.785 3.589 RESID 212 (A): HA 4.276 4.276 4.067 0.209 RESID 212 (A): C 181.102 181.102 179.094 2.008 RESID 212 (A): CA 55.227 55.227 55.026 0.201 RESID 212 (A): CB 17.521 17.521 18.391 -0.870 RESID 212 (A): H 8.366 8.366 8.184 0.182 RESID 213 (Q): N 121.014 121.014 118.399 2.615 RESID 213 (Q): HA 3.923 3.923 4.001 -0.078 RESID 213 (Q): C 178.114 178.114 178.214 -0.100 RESID 213 (Q): CA 58.183 58.183 58.349 -0.166 RESID 213 (Q): CB 28.279 28.279 27.971 0.308 RESID 213 (Q): H 7.855 7.855 8.753 -0.898 RESID 214 (L): N 121.166 121.166 121.597 -0.431 RESID 214 (L): HA 3.345 3.345 3.984 -0.639 RESID 214 (L): C 178.005 178.005 179.103 -1.098 RESID 214 (L): CA 60.252 60.252 58.521 1.731 RESID 214 (L): CB 42.517 42.517 41.560 0.956 RESID 214 (L): H 8.192 8.192 7.593 0.599 RESID 215 (E): N 118.687 118.687 119.409 -0.722 RESID 215 (E): HA 3.324 3.324 3.933 -0.609 RESID 215 (E): C 176.604 176.604 178.670 -2.066 RESID 215 (E): CA 60.127 60.127 59.510 0.617 RESID 215 (E): CB 28.297 28.297 29.711 -1.414 RESID 215 (E): H 7.902 7.902 8.023 -0.121 RESID 216 (A): N 120.792 120.792 122.224 -1.432 RESID 216 (A): HA 3.821 3.821 3.941 -0.120 RESID 216 (A): C 181.102 181.102 179.802 1.300 RESID 216 (A): CA 54.941 54.941 55.197 -0.256 RESID 216 (A): CB 17.449 17.449 18.032 -0.583 RESID 216 (A): H 7.763 7.763 8.145 -0.382 RESID 217 (C): N 116.592 116.592 117.194 -0.602 RESID 217 (C): HA 3.433 3.433 3.875 -0.442 RESID 217 (C): C 177.522 177.522 177.405 0.117 RESID 217 (C): CA 63.830 63.830 62.154 1.676 RESID 217 (C): CB 24.440 24.440 25.914 -1.474 RESID 217 (C): H 8.002 8.002 7.961 0.041 RESID 218 (V): N 121.495 121.495 120.497 0.998 RESID 218 (V): HA 3.171 3.171 3.979 -0.808 RESID 218 (V): C 175.732 175.732 178.148 -2.416 RESID 218 (V): CA 67.517 67.517 66.033 1.484 RESID 218 (V): CB 31.103 31.103 30.938 0.165 RESID 218 (V): H 7.537 7.537 7.595 -0.058 RESID 219 (R): N 112.233 112.233 116.435 -4.202 RESID 219 (R): HA 2.754 2.754 3.881 -1.127 RESID 219 (R): C 176.308 176.308 176.712 -0.404 RESID 219 (R): CA 58.195 58.195 57.475 0.720 RESID 219 (R): CB 29.262 29.262 29.480 -0.218 RESID 219 (R): H 7.839 7.839 7.829 0.010 RESID 220 (S): N 114.342 114.342 113.182 1.160 RESID 220 (S): HA 4.347 4.347 4.464 -0.117 RESID 220 (S): C 174.752 174.752 174.491 0.261 RESID 220 (S): CA 59.704 59.704 59.201 0.503 RESID 220 (S): CB 63.381 63.381 63.841 -0.460 RESID 220 (S): H 7.469 7.469 7.612 -0.143 RESID 221 (I): N 125.718 125.718 124.038 1.680 RESID 221 (I): HA 4.038 4.038 4.133 -0.095 RESID 221 (I): C 175.405 175.405 174.890 0.515 RESID 221 (I): CA 63.541 63.541 62.325 1.216 RESID 221 (I): CB 38.013 38.013 37.408 0.605 RESID 221 (I): H 7.755 7.755 7.446 0.309 RESID 222 (Q): N 130.962 130.962 128.693 2.269 RESID 222 (Q): HA 4.899 4.899 4.740 0.159 RESID 222 (Q): C 174.549 174.549 174.293 0.256 RESID 222 (Q): CA 54.505 54.505 55.285 -0.780 RESID 222 (Q): CB 30.211 30.211 29.849 0.362 RESID 222 (Q): H 8.553 8.553 8.589 -0.036 RESID 223 (L): N 124.833 124.833 126.519 -1.686 RESID 223 (L): HA 4.599 4.599 4.732 -0.133 RESID 223 (L): C 175.919 175.919 175.989 -0.070 RESID 223 (L): CA 53.188 53.188 53.540 -0.352 RESID 223 (L): CB 45.993 45.993 45.751 0.242 RESID 223 (L): H 8.275 8.275 8.250 0.025 RESID 224 (D): N 123.048 123.048 122.835 0.213 RESID 224 (D): HA 4.354 4.354 4.533 -0.179 RESID 224 (D): C 176.433 176.433 176.530 -0.097 RESID 224 (D): CA 55.873 55.873 55.874 -0.001 RESID 224 (D): CB 40.390 40.390 41.143 -0.753 RESID 224 (D): H 8.545 8.545 8.675 -0.130 RESID 225 (G): N 111.619 111.619 111.654 -0.035 RESID 225 (G): C 172.261 172.261 173.278 -1.017 RESID 225 (G): CA 45.500 45.500 44.959 0.541 RESID 225 (G): H 8.494 8.494 8.713 -0.219 RESID 226 (L): N 121.051 121.051 121.767 -0.716 RESID 226 (L): HA 4.896 4.896 4.679 0.217 RESID 226 (L): C 175.483 175.483 174.578 0.905 RESID 226 (L): CA 53.933 53.933 53.816 0.117 RESID 226 (L): CB 45.396 45.396 41.948 3.448 RESID 226 (L): H 7.624 7.624 7.392 0.232 RESID 227 (V): N 127.451 127.451 125.503 1.948 RESID 227 (V): HA 4.372 4.372 4.051 0.321 RESID 227 (V): C 176.433 176.433 174.896 1.537 RESID 227 (V): CA 61.598 61.598 60.584 1.014 RESID 227 (V): CB 34.819 34.819 35.090 -0.271 RESID 227 (V): H 8.509 8.509 8.694 -0.185 RESID 228 (W): N 129.260 129.260 125.200 4.060 RESID 228 (W): HA 4.707 4.707 5.259 -0.552 RESID 228 (W): C 177.117 177.117 176.498 0.619 RESID 228 (W): CA 58.314 58.314 56.536 1.778 RESID 228 (W): CB 31.472 31.472 31.604 -0.132 RESID 228 (W): H 8.964 8.964 8.622 0.342 RESID 229 (G): N 114.266 114.266 108.401 5.865 RESID 229 (G): C 173.195 173.195 172.905 0.290 RESID 229 (G): CA 43.825 43.825 44.451 -0.626 RESID 229 (G): H 9.276 9.276 8.996 0.280 RESID 230 (A): N 126.413 126.413 120.903 5.510 RESID 230 (A): HA 4.461 4.461 4.807 -0.346 RESID 230 (A): C 176.697 176.697 176.718 -0.021 RESID 230 (A): CA 52.641 52.641 51.799 0.842 RESID 230 (A): CB 20.193 20.193 19.938 0.255 RESID 230 (A): H 8.529 8.529 8.332 0.197 RESID 231 (S): N 112.657 112.657 115.246 -2.589 RESID 231 (S): HA 5.635 5.635 5.458 0.177 RESID 231 (S): C 173.615 173.615 173.637 -0.022 RESID 231 (S): CA 56.365 56.365 57.006 -0.641 RESID 231 (S): CB 67.268 67.268 65.198 2.070 RESID 231 (S): H 8.749 8.749 8.379 0.370 RESID 232 (K): N 117.242 117.242 123.169 -5.927 RESID 232 (K): HA 4.560 4.560 4.798 -0.238 RESID 232 (K): C 173.989 173.989 174.677 -0.688 RESID 232 (K): CA 55.400 55.400 54.819 0.581 RESID 232 (K): CB 36.194 36.194 35.582 0.612 RESID 232 (K): H 8.878 8.878 9.094 -0.216 RESID 233 (L): N 121.600 121.600 122.148 -0.548 RESID 233 (L): HA 5.335 5.335 5.097 0.238 RESID 233 (L): C 177.491 177.491 176.305 1.186 RESID 233 (L): CA 53.444 53.444 54.176 -0.732 RESID 233 (L): CB 42.834 42.834 42.525 0.309 RESID 233 (L): H 8.563 8.563 8.631 -0.068 RESID 234 (V): N 124.838 124.838 124.511 0.327 RESID 234 (V): HA 4.645 4.645 4.568 0.077 RESID 234 (V): C 173.901 173.901 174.390 -0.489 RESID 234 (V): CA 59.264 59.264 58.667 0.597 RESID 234 (V): CB 35.101 35.101 32.552 2.549 RESID 234 (V): H 8.943 8.943 9.118 -0.175 RESID 235 (P): HA 4.643 4.643 4.530 0.113 RESID 235 (P): C 177.132 177.132 176.081 1.051 RESID 235 (P): CA 63.699 63.699 62.826 0.873 RESID 235 (P): CB 32.533 32.533 32.209 0.324 RESID 236 (V): N 118.154 118.154 120.923 -2.769 RESID 236 (V): HA 4.445 4.445 4.601 -0.156 RESID 236 (V): C 175.577 175.577 176.215 -0.638 RESID 236 (V): CA 61.591 61.591 62.026 -0.435 RESID 236 (V): CB 32.572 32.572 33.041 -0.470 RESID 236 (V): H 8.542 8.542 8.424 0.118 RESID 237 (G): N 110.140 110.140 107.990 2.150 RESID 237 (G): C 174.020 174.020 173.831 0.189 RESID 237 (G): CA 45.031 45.031 44.375 0.656 RESID 237 (G): H 7.768 7.768 7.899 -0.131 RESID 238 (Y): HA 4.225 4.225 4.469 -0.244 RESID 238 (Y): C 176.091 176.091 177.292 -1.201 RESID 238 (Y): CA 59.020 59.020 60.051 -1.031 RESID 238 (Y): CB 35.844 35.844 38.825 -2.981 RESID 239 (G): N 107.953 107.953 103.779 4.174 RESID 239 (G): C 173.911 173.911 174.308 -0.397 RESID 239 (G): CA 45.713 45.713 44.913 0.800 RESID 239 (G): H 8.384 8.384 8.503 -0.119 RESID 240 (I): N 120.226 120.226 124.517 -4.291 RESID 240 (I): HA 4.164 4.164 3.997 0.167 RESID 240 (I): C 175.701 175.701 174.473 1.228 RESID 240 (I): CA 60.632 60.632 61.191 -0.559 RESID 240 (I): CB 38.904 38.904 35.905 2.999 RESID 240 (I): H 7.760 7.760 8.133 -0.373 RESID 241 (R): N 126.823 126.823 127.429 -0.606 RESID 241 (R): HA 5.014 5.014 5.015 -0.001 RESID 241 (R): C 174.300 174.300 174.830 -0.530 RESID 241 (R): CA 54.670 54.670 54.329 0.341 RESID 241 (R): CB 32.922 32.922 34.686 -1.764 RESID 241 (R): H 8.808 8.808 8.125 0.683 RESID 242 (K): N 115.451 115.451 121.492 -6.041 RESID 242 (K): HA 4.826 4.826 4.688 0.138 RESID 242 (K): C 174.347 174.347 174.480 -0.133 RESID 242 (K): CA 53.377 53.377 53.813 -0.436 RESID 242 (K): CB 34.960 34.960 35.392 -0.431 RESID 242 (K): H 8.706 8.706 8.881 -0.175 RESID 243 (L): N 122.960 122.960 125.272 -2.312 RESID 243 (L): HA 4.739 4.739 4.964 -0.225 RESID 243 (L): C 174.347 174.347 175.180 -0.833 RESID 243 (L): CA 54.009 54.009 53.393 0.616 RESID 243 (L): CB 44.167 44.167 42.866 1.301 RESID 243 (L): H 8.622 8.622 8.871 -0.249 RESID 244 (Q): N 129.598 129.598 128.556 1.042 RESID 244 (Q): HA 5.954 5.954 5.341 0.613 RESID 244 (Q): C 174.985 174.985 174.277 0.708 RESID 244 (Q): CA 54.799 54.799 54.529 0.270 RESID 244 (Q): CB 32.411 32.411 30.888 1.523 RESID 244 (Q): H 9.210 9.210 9.203 0.007 RESID 245 (I): N 125.882 125.882 127.695 -1.813 RESID 245 (I): HA 5.099 5.099 4.912 0.187 RESID 245 (I): C 171.419 171.419 173.287 -1.868 RESID 245 (I): CA 59.125 59.125 58.673 0.452 RESID 245 (I): CB 42.751 42.751 42.186 0.565 RESID 245 (I): H 9.487 9.487 9.248 0.239 RESID 246 (Q): N 128.336 128.336 128.923 -0.587 RESID 246 (Q): HA 5.480 5.480 5.204 0.276 RESID 246 (Q): C 175.561 175.561 175.022 0.539 RESID 246 (Q): CA 54.438 54.438 54.519 -0.081 RESID 246 (Q): CB 31.554 31.554 31.355 0.200 RESID 246 (Q): H 8.379 8.379 8.592 -0.213 RESID 247 (C): N 116.801 116.801 123.244 -6.443 RESID 247 (C): HA 5.114 5.114 5.487 -0.373 RESID 247 (C): C 172.075 172.075 172.864 -0.789 RESID 247 (C): CA 56.345 56.345 55.305 1.040 RESID 247 (C): CB 32.050 32.050 30.610 1.440 RESID 247 (C): H 9.249 9.249 9.202 0.047 RESID 248 (V): N 120.600 120.600 125.592 -4.992 RESID 248 (V): HA 5.026 5.026 5.119 -0.093 RESID 248 (V): C 176.256 176.256 175.279 0.977 RESID 248 (V): CA 61.248 61.248 61.292 -0.044 RESID 248 (V): CB 34.444 34.444 32.614 1.830 RESID 248 (V): H 8.394 8.394 8.973 -0.579 RESID 249 (V): N 119.250 119.250 122.114 -2.864 RESID 249 (V): HA 5.631 5.631 5.355 0.276 RESID 249 (V): C 175.657 175.657 175.223 0.434 RESID 249 (V): CA 57.398 57.398 58.114 -0.716 RESID 249 (V): CB 35.514 35.514 35.095 0.419 RESID 249 (V): H 8.944 8.944 9.085 -0.141 RESID 250 (E): HA 4.708 4.708 4.781 -0.073 RESID 250 (E): C 176.890 176.890 176.288 0.602 RESID 250 (E): CA 55.195 55.195 55.385 -0.190 RESID 250 (E): CB 29.683 29.683 30.807 -1.124 RESID 251 (D): N 127.976 127.976 127.156 0.820 RESID 251 (D): HA 4.309 4.309 4.490 -0.181 RESID 251 (D): C 176.900 176.900 176.933 -0.033 RESID 251 (D): CA 57.111 57.111 57.002 0.109 RESID 251 (D): CB 40.816 40.816 40.856 -0.040 RESID 251 (D): H 8.357 8.357 8.799 -0.442 RESID 252 (D): N 115.190 115.190 118.502 -3.312 RESID 252 (D): HA 4.405 4.405 4.595 -0.190 RESID 252 (D): C 176.293 176.293 176.659 -0.366 RESID 252 (D): CA 55.525 55.525 56.489 -0.964 RESID 252 (D): CB 40.375 40.375 41.133 -0.758 RESID 252 (D): H 9.054 9.054 7.896 1.158 RESID 253 (K): N 117.202 117.202 117.376 -0.174 RESID 253 (K): HA 4.423 4.423 4.480 -0.057 RESID 253 (K): C 176.510 176.510 176.645 -0.135 RESID 253 (K): CA 58.155 58.155 56.986 1.169 RESID 253 (K): CB 36.643 36.643 35.561 1.082 RESID 253 (K): H 7.920 7.920 7.745 0.175 RESID 254 (V): N 119.558 119.558 120.615 -1.057 RESID 254 (V): HA 4.205 4.205 4.188 0.017 RESID 254 (V): C 173.398 173.398 175.057 -1.659 RESID 254 (V): CA 62.024 62.024 61.014 1.010 RESID 254 (V): CB 35.209 35.209 33.657 1.552 RESID 254 (V): H 7.850 7.850 8.255 -0.405 RESID 255 (G): N 111.966 111.966 113.351 -1.385 RESID 255 (G): C 174.736 174.736 175.641 -0.905 RESID 255 (G): CA 43.332 43.332 43.851 -0.519 RESID 255 (G): H 7.421 7.421 8.585 -1.164 RESID 256 (T): N 111.192 111.192 113.793 -2.601 RESID 256 (T): HA 3.714 3.714 3.993 -0.279 RESID 256 (T): C 174.767 174.767 175.692 -0.925 RESID 256 (T): CA 65.953 65.953 65.388 0.565 RESID 256 (T): CB 67.216 67.216 68.649 -1.433 RESID 256 (T): H 8.683 8.683 8.746 -0.063 RESID 257 (D): N 121.124 121.124 122.692 -1.568 RESID 257 (D): HA 4.351 4.351 4.526 -0.175 RESID 257 (D): C 178.425 178.425 178.563 -0.138 RESID 257 (D): CA 57.268 57.268 57.648 -0.380 RESID 257 (D): CB 39.437 39.437 40.272 -0.835 RESID 257 (D): H 8.517 8.517 8.506 0.011 RESID 258 (L): N 123.141 123.141 118.231 4.910 RESID 258 (L): HA 4.270 4.270 4.132 0.138 RESID 258 (L): C 178.425 178.425 179.176 -0.751 RESID 258 (L): CA 57.470 57.470 58.019 -0.549 RESID 258 (L): CB 41.854 41.854 41.143 0.711 RESID 258 (L): H 7.607 7.607 7.757 -0.150 RESID 259 (L): N 117.391 117.391 116.328 1.063 RESID 259 (L): HA 3.896 3.896 4.173 -0.277 RESID 259 (L): C 178.456 178.456 178.511 -0.055 RESID 259 (L): CA 58.170 58.170 57.747 0.423 RESID 259 (L): CB 42.297 42.297 41.054 1.243 RESID 259 (L): H 7.468 7.468 7.253 0.215 RESID 260 (E): N 116.897 116.897 119.959 -3.062 RESID 260 (E): HA 3.723 3.723 3.964 -0.241 RESID 260 (E): C 179.172 179.172 178.969 0.203 RESID 260 (E): CA 61.116 61.116 59.432 1.684 RESID 260 (E): CB 29.643 29.643 28.915 0.728 RESID 260 (E): H 8.263 8.263 8.473 -0.210 RESID 261 (E): N 120.890 120.890 120.221 0.669 RESID 261 (E): HA 3.897 3.897 4.078 -0.181 RESID 261 (E): C 178.773 178.773 179.433 -0.660 RESID 261 (E): CA 59.584 59.584 58.947 0.637 RESID 261 (E): CB 29.851 29.851 29.511 0.340 RESID 261 (E): H 8.040 8.040 8.176 -0.136 RESID 262 (E): N 116.104 116.104 119.475 -3.371 RESID 262 (E): HA 4.046 4.046 3.809 0.237 RESID 262 (E): C 178.814 178.814 178.302 0.512 RESID 262 (E): CA 58.733 58.733 58.410 0.323 RESID 262 (E): CB 29.689 29.689 29.134 0.555 RESID 262 (E): H 8.415 8.415 7.554 0.861 RESID 263 (I): N 118.064 118.064 118.305 -0.241 RESID 263 (I): HA 4.014 4.014 3.611 0.403 RESID 263 (I): C 177.631 177.631 177.588 0.043 RESID 263 (I): CA 65.569 65.569 64.747 0.822 RESID 263 (I): CB 39.009 39.009 37.710 1.299 RESID 263 (I): H 8.261 8.261 7.863 0.398 RESID 264 (T): N 108.088 108.088 111.943 -3.855 RESID 264 (T): HA 3.740 3.740 4.132 -0.392 RESID 264 (T): C 176.044 176.044 175.506 0.538 RESID 264 (T): CA 65.209 65.209 64.923 0.286 RESID 264 (T): CB 69.049 69.049 68.520 0.529 RESID 264 (T): H 8.099 8.099 8.277 -0.178 RESID 265 (K): N 119.548 119.548 119.819 -0.271 RESID 265 (K): HA 4.169 4.169 4.255 -0.086 RESID 265 (K): C 178.830 178.830 177.644 1.186 RESID 265 (K): CA 58.679 58.679 58.151 0.528 RESID 265 (K): CB 32.065 32.065 32.743 -0.678 RESID 265 (K): H 7.062 7.062 7.205 -0.143 RESID 266 (F): N 121.515 121.515 118.628 2.887 RESID 266 (F): HA 5.099 5.099 4.633 0.466 RESID 266 (F): C 177.631 177.631 177.115 0.516 RESID 266 (F): CA 57.655 57.655 56.340 1.315 RESID 266 (F): CB 35.356 35.356 37.747 -2.391 RESID 266 (F): H 7.418 7.418 7.169 0.249 RESID 267 (E): N 122.420 122.420 119.978 2.442 RESID 267 (E): HA 4.509 4.509 4.247 0.262 RESID 267 (E): C 177.662 177.662 178.629 -0.967 RESID 267 (E): CA 58.743 58.743 59.109 -0.366 RESID 267 (E): CB 30.502 30.502 28.433 2.069 RESID 267 (E): H 8.042 8.042 8.032 0.010 RESID 268 (E): N 119.800 119.800 118.502 1.298 RESID 268 (E): HA 4.005 4.005 4.080 -0.075 RESID 268 (E): C 176.713 176.713 177.936 -1.223 RESID 268 (E): CA 58.770 58.770 58.680 0.090 RESID 268 (E): CB 28.755 28.755 29.346 -0.592 RESID 268 (E): H 9.408 9.408 8.289 1.119 RESID 269 (H): N 113.028 113.028 113.889 -0.861 RESID 269 (H): HA 5.117 5.117 5.182 -0.065 RESID 269 (H): C 173.958 173.958 173.979 -0.021 RESID 269 (H): CA 57.551 57.551 56.263 1.288 RESID 269 (H): CB 35.223 35.223 33.113 2.110 RESID 269 (H): H 7.479 7.479 8.237 -0.758 RESID 270 (V): N 116.766 116.766 120.440 -3.674 RESID 270 (V): HA 3.596 3.596 4.334 -0.738 RESID 270 (V): C 173.273 173.273 175.316 -2.043 RESID 270 (V): CA 62.967 62.967 61.482 1.485 RESID 270 (V): CB 33.871 33.871 33.427 0.444 RESID 270 (V): H 8.107 8.107 7.663 0.444 RESID 271 (Q): N 126.360 126.360 128.548 -2.188 RESID 271 (Q): HA 2.784 2.784 2.665 0.119 RESID 271 (Q): C 175.779 175.779 175.351 0.428 RESID 271 (Q): CA 56.392 56.392 56.874 -0.482 RESID 271 (Q): CB 28.853 28.853 29.732 -0.879 RESID 271 (Q): H 8.516 8.516 8.833 -0.317 RESID 272 (S): N 109.030 109.030 112.455 -3.425 RESID 272 (S): HA 4.405 4.405 4.570 -0.165 RESID 272 (S): C 171.294 171.294 171.994 -0.700 RESID 272 (S): CA 57.837 57.837 57.855 -0.018 RESID 272 (S): CB 65.344 65.344 65.349 -0.005 RESID 272 (S): H 7.348 7.348 7.286 0.062 RESID 273 (V): N 119.322 119.322 126.341 -7.019 RESID 273 (V): HA 5.023 5.023 4.333 0.690 RESID 273 (V): C 172.977 172.977 174.944 -1.967 RESID 273 (V): CA 60.101 60.101 61.706 -1.605 RESID 273 (V): CB 35.269 35.269 32.977 2.292 RESID 273 (V): H 8.598 8.598 8.707 -0.109 RESID 274 (D): N 124.380 124.380 128.294 -3.914 RESID 274 (D): HA 5.090 5.090 4.919 0.171 RESID 274 (D): C 174.814 174.814 174.917 -0.103 RESID 274 (D): CA 52.566 52.566 52.961 -0.395 RESID 274 (D): CB 45.145 45.145 45.292 -0.147 RESID 274 (D): H 8.906 8.906 8.565 0.341 RESID 275 (I): N 122.948 122.948 122.588 0.360 RESID 275 (I): HA 4.218 4.218 4.264 -0.046 RESID 275 (I): C 175.328 175.328 176.021 -0.693 RESID 275 (I): CA 60.650 60.650 59.622 1.028 RESID 275 (I): CB 36.145 36.145 36.971 -0.826 RESID 275 (I): H 8.912 8.912 8.569 0.343 RESID 276 (A): N 133.690 133.690 132.596 1.094 RESID 276 (A): HA 4.323 4.323 4.316 0.007 RESID 276 (A): C 177.974 177.974 176.843 1.131 RESID 276 (A): CA 53.568 53.568 52.960 0.608 RESID 276 (A): CB 19.325 19.325 20.005 -0.680 RESID 276 (A): H 9.008 9.008 9.061 -0.053 RESID 277 (A): N 118.383 118.383 118.878 -0.495 RESID 277 (A): HA 4.505 4.505 4.588 -0.083 RESID 277 (A): C 174.892 174.892 174.336 0.556 RESID 277 (A): CA 52.726 52.726 51.824 0.902 RESID 277 (A): CB 21.783 21.783 21.013 0.770 RESID 277 (A): H 7.991 7.991 7.598 0.393 RESID 278 (F): N 122.104 122.104 123.334 -1.230 RESID 278 (F): HA 5.132 5.132 4.889 0.243 RESID 278 (F): C 173.966 173.966 173.946 0.020 RESID 278 (F): CA 57.350 57.350 57.124 0.226 RESID 278 (F): CB 41.331 41.331 41.558 -0.227 RESID 278 (F): H 8.426 8.426 8.655 -0.229 RESID 279 (N): N 123.277 123.277 127.398 -4.121 RESID 279 (N): HA 5.017 5.017 5.136 -0.119 RESID 279 (N): C 173.335 173.335 173.439 -0.104 RESID 279 (N): CA 52.589 52.589 52.604 -0.015 RESID 279 (N): CB 42.676 42.676 41.793 0.883 RESID 279 (N): H 8.729 8.729 8.816 -0.087 RESID 280 (K): N 123.692 123.692 123.634 0.058 RESID 280 (K): HA 4.551 4.551 4.313 0.238 RESID 280 (K): C 176.417 176.417 175.680 0.737 RESID 280 (K): CA 56.797 56.797 56.062 0.735 RESID 280 (K): CB 32.487 32.487 32.356 0.131 RESID 280 (K): H 8.636 8.636 8.557 0.079 N HA C CA CB H RESID 151 (G): -1.107 ----- 0.374 0.425 ----- 0.246 RESID 152 (S): -7.423 -0.027 -0.433 0.916 1.685 -0.281 RESID 153 (E): -1.621 0.417 0.961 -1.208 0.371 0.071 RESID 154 (D): 2.262 0.246 1.550 -0.840 0.347 0.301 RESID 155 (D): -0.180 0.024 0.544 -0.313 -0.145 -0.243 RESID 156 (D): -4.050 -0.288 0.857 0.758 -0.690 -0.287 RESID 157 (I): -3.063 -0.223 0.224 2.242 -1.171 -0.301 RESID 158 (D): 0.830 0.072 0.460 -0.830 0.731 -0.111 RESID 159 (L): -1.292 0.049 1.202 0.681 -0.471 0.114 RESID 160 (F): 0.136 -0.111 0.671 1.201 -0.227 0.786 RESID 161 (G): -2.940 ----- -0.184 0.092 ----- -0.747 RESID 162 (S): -2.641 -0.030 -0.347 -0.522 -1.352 0.136 RESID 163 (D): 0.903 0.303 1.567 -0.817 0.716 -0.166 RESID 164 (N): -1.475 -0.216 1.274 0.483 -0.904 0.015 RESID 165 (E): -1.570 -0.232 0.757 2.137 -1.081 -0.187 RESID 166 (E): -3.898 -0.122 0.939 1.229 1.811 -0.384 RESID 167 (E): -3.297 0.099 -0.134 -1.915 0.692 -0.192 RESID 168 (D): 7.421 -0.033 0.666 0.657 1.042 -0.027 RESID 169 (K): 2.953 0.075 0.844 -0.548 0.809 0.039 RESID 170 (E): 0.431 0.089 -0.805 -0.795 0.709 -0.490 RESID 171 (A): 1.921 -0.058 0.451 -0.242 0.461 -0.171 RESID 172 (A): 0.474 0.216 0.086 -0.228 0.390 0.407 RESID 173 (Q): 0.052 0.119 -0.368 -0.550 -0.046 -0.202 RESID 174 (L): 1.105 0.209 -0.296 -0.412 0.445 -0.093 RESID 175 (R): 1.418 0.086 -0.342 0.282 0.928 -0.435 RESID 176 (E): -0.762 0.044 0.149 -0.792 0.357 -0.046 RESID 177 (E): 0.502 0.186 -0.278 -0.548 0.179 -0.325 RESID 178 (R): 1.116 -0.041 -0.339 -0.339 -0.774 0.189 RESID 179 (L): 1.736 -0.117 0.052 0.235 0.620 -0.188 RESID 180 (R): 0.946 0.061 0.009 -0.197 1.258 -0.742 RESID 181 (Q): -0.991 0.104 -0.848 -1.076 1.457 0.311 RESID 182 (Y): -0.226 0.215 -0.652 -1.987 0.002 0.261 RESID 183 (A): 1.960 -0.103 0.181 0.279 0.146 0.616 RESID 184 (E): 0.348 -0.000 -0.634 -1.012 0.306 -0.368 RESID 185 (K): 3.567 -0.111 -0.611 1.502 -0.343 0.251 RESID 186 (K): 3.213 0.170 1.649 -0.573 1.269 -0.739 RESID 187 (A): 2.682 -0.349 2.003 1.347 -1.497 0.342 RESID 188 (K): -0.533 0.141 0.425 -1.058 0.497 -0.514 RESID 189 (K): 7.272 0.352 0.653 -1.843 1.176 0.276 RESID 190 (P): ----- 0.104 0.100 -0.063 0.006 ----- RESID 191 (A): 1.838 0.009 0.579 0.175 0.268 0.915 RESID 192 (L): 0.489 0.413 1.093 -0.110 0.417 -0.067 RESID 193 (V): 3.411 -0.096 0.042 0.336 0.590 0.050 RESID 194 (A): -2.300 -0.131 1.267 0.779 -0.684 -1.005 RESID 195 (K): 1.139 0.126 0.693 0.625 0.839 0.276 RESID 196 (S): -1.017 0.287 -0.446 0.288 -0.983 -0.256 RESID 197 (S): -2.108 -0.276 1.210 -0.394 0.116 0.140 RESID 198 (I): 0.231 0.081 -1.122 0.788 0.334 -0.115 RESID 199 (L): 0.633 -0.063 -0.394 -0.551 2.989 -0.424 RESID 200 (L): 1.425 0.020 -0.875 0.329 0.448 0.406 RESID 201 (D): -0.489 0.196 -0.160 0.061 2.036 0.150 RESID 202 (V): 1.462 0.203 -0.119 -0.527 0.067 0.696 RESID 203 (K): -0.753 0.067 0.003 0.898 -2.319 0.218 RESID 204 (P): ----- 0.522 0.004 -0.756 1.284 ----- RESID 205 (W): -3.910 -0.223 -0.307 1.841 0.719 -1.842 RESID 206 (D): -3.323 -0.343 -1.116 1.540 -1.720 0.204 RESID 207 (D): -5.966 -0.129 -0.985 -1.603 -0.784 -0.027 RESID 208 (E): 3.732 -0.061 1.068 0.193 0.341 0.398 RESID 209 (T): 4.111 -0.141 0.383 0.982 0.468 0.198 RESID 210 (D): 1.601 -0.073 -0.911 -0.166 -1.068 0.684 RESID 211 (M): 0.517 0.253 3.169 -2.308 -3.443 0.098 RESID 212 (A): 3.589 0.209 2.008 0.201 -0.870 0.182 RESID 213 (Q): 2.615 -0.078 -0.100 -0.166 0.308 -0.898 RESID 214 (L): -0.431 -0.639 -1.098 1.731 0.956 0.599 RESID 215 (E): -0.722 -0.609 -2.066 0.617 -1.414 -0.121 RESID 216 (A): -1.432 -0.120 1.300 -0.256 -0.583 -0.382 RESID 217 (C): -0.602 -0.442 0.117 1.676 -1.474 0.041 RESID 218 (V): 0.998 -0.808 -2.416 1.484 0.165 -0.058 RESID 219 (R): -4.202 -1.127 -0.404 0.720 -0.218 0.010 RESID 220 (S): 1.160 -0.117 0.261 0.503 -0.460 -0.143 RESID 221 (I): 1.680 -0.095 0.515 1.216 0.605 0.309 RESID 222 (Q): 2.269 0.159 0.256 -0.780 0.362 -0.036 RESID 223 (L): -1.686 -0.133 -0.070 -0.352 0.242 0.025 RESID 224 (D): 0.213 -0.179 -0.097 -0.001 -0.753 -0.130 RESID 225 (G): -0.035 ----- -1.017 0.541 ----- -0.219 RESID 226 (L): -0.716 0.217 0.905 0.117 3.448 0.232 RESID 227 (V): 1.948 0.321 1.537 1.014 -0.271 -0.185 RESID 228 (W): 4.060 -0.552 0.619 1.778 -0.132 0.342 RESID 229 (G): 5.865 ----- 0.290 -0.626 ----- 0.280 RESID 230 (A): 5.510 -0.346 -0.021 0.842 0.255 0.197 RESID 231 (S): -2.589 0.177 -0.022 -0.641 2.070 0.370 RESID 232 (K): -5.927 -0.238 -0.688 0.581 0.612 -0.216 RESID 233 (L): -0.548 0.238 1.186 -0.732 0.309 -0.068 RESID 234 (V): 0.327 0.077 -0.489 0.597 2.549 -0.175 RESID 235 (P): ----- 0.113 1.051 0.873 0.324 ----- RESID 236 (V): -2.769 -0.156 -0.638 -0.435 -0.470 0.118 RESID 237 (G): 2.150 ----- 0.189 0.656 ----- -0.131 RESID 238 (Y): ----- -0.244 -1.201 -1.031 -2.981 ----- RESID 239 (G): 4.174 ----- -0.397 0.800 ----- -0.119 RESID 240 (I): -4.291 0.167 1.228 -0.559 2.999 -0.373 RESID 241 (R): -0.606 -0.001 -0.530 0.341 -1.764 0.683 RESID 242 (K): -6.041 0.138 -0.133 -0.436 -0.431 -0.175 RESID 243 (L): -2.312 -0.225 -0.833 0.616 1.301 -0.249 RESID 244 (Q): 1.042 0.613 0.708 0.270 1.523 0.007 RESID 245 (I): -1.813 0.187 -1.868 0.452 0.565 0.239 RESID 246 (Q): -0.587 0.276 0.539 -0.081 0.200 -0.213 RESID 247 (C): -6.443 -0.373 -0.789 1.040 1.440 0.047 RESID 248 (V): -4.992 -0.093 0.977 -0.044 1.830 -0.579 RESID 249 (V): -2.864 0.276 0.434 -0.716 0.419 -0.141 RESID 250 (E): ----- -0.073 0.602 -0.190 -1.124 ----- RESID 251 (D): 0.820 -0.181 -0.033 0.109 -0.040 -0.442 RESID 252 (D): -3.312 -0.190 -0.366 -0.964 -0.758 1.158 RESID 253 (K): -0.174 -0.057 -0.135 1.169 1.082 0.175 RESID 254 (V): -1.057 0.017 -1.659 1.010 1.552 -0.405 RESID 255 (G): -1.385 ----- -0.905 -0.519 ----- -1.164 RESID 256 (T): -2.601 -0.279 -0.925 0.565 -1.433 -0.063 RESID 257 (D): -1.568 -0.175 -0.138 -0.380 -0.835 0.011 RESID 258 (L): 4.910 0.138 -0.751 -0.549 0.711 -0.150 RESID 259 (L): 1.063 -0.277 -0.055 0.423 1.243 0.215 RESID 260 (E): -3.062 -0.241 0.203 1.684 0.728 -0.210 RESID 261 (E): 0.669 -0.181 -0.660 0.637 0.340 -0.136 RESID 262 (E): -3.371 0.237 0.512 0.323 0.555 0.861 RESID 263 (I): -0.241 0.403 0.043 0.822 1.299 0.398 RESID 264 (T): -3.855 -0.392 0.538 0.286 0.529 -0.178 RESID 265 (K): -0.271 -0.086 1.186 0.528 -0.678 -0.143 RESID 266 (F): 2.887 0.466 0.516 1.315 -2.391 0.249 RESID 267 (E): 2.442 0.262 -0.967 -0.366 2.069 0.010 RESID 268 (E): 1.298 -0.075 -1.223 0.090 -0.592 1.119 RESID 269 (H): -0.861 -0.065 -0.021 1.288 2.110 -0.758 RESID 270 (V): -3.674 -0.738 -2.043 1.485 0.444 0.444 RESID 271 (Q): -2.188 0.119 0.428 -0.482 -0.879 -0.317 RESID 272 (S): -3.425 -0.165 -0.700 -0.018 -0.005 0.062 RESID 273 (V): -7.019 0.690 -1.967 -1.605 2.292 -0.109 RESID 274 (D): -3.914 0.171 -0.103 -0.395 -0.147 0.341 RESID 275 (I): 0.360 -0.046 -0.693 1.028 -0.826 0.343 RESID 276 (A): 1.094 0.007 1.131 0.608 -0.680 -0.053 RESID 277 (A): -0.495 -0.083 0.556 0.902 0.770 0.393 RESID 278 (F): -1.230 0.243 0.020 0.226 -0.227 -0.229 RESID 279 (N): -4.121 -0.119 -0.104 -0.015 0.883 -0.087 RESID 280 (K): 0.058 0.238 0.737 0.735 0.131 0.079 DATA CS_STAT_INFO N RMS: 2.830 ppm Count: 125 Average Difference: 0.315 +/- 2.824 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 138 Average Difference: 0.023 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.894 ppm Count: 131 Average Difference: -0.063 +/- 0.896 ppm DATA CS_STAT_INFO CA RMS: 0.900 ppm Count: 131 Average Difference: -0.160 +/- 0.889 ppm DATA CS_STAT_INFO CB RMS: 1.165 ppm Count: 124 Average Difference: -0.215 +/- 1.150 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 125 Average Difference: 0.014 +/- 0.423 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 150 (P): HA 4.487 4.487 4.624 -0.137 RESID 150 (P): C 177.579 177.579 177.347 0.232 RESID 150 (P): CA 63.584 63.584 62.492 1.093 RESID 150 (P): CB 32.169 32.169 32.454 -0.285 RESID 151 (G): N 111.196 111.196 105.768 5.428 RESID 151 (G): C 174.909 174.909 174.025 0.884 RESID 151 (G): CA 45.352 45.352 45.085 0.267 RESID 151 (G): H 8.773 8.773 8.514 0.259 RESID 152 (S): N 115.921 115.921 113.830 2.091 RESID 152 (S): HA 4.517 4.517 4.542 -0.025 RESID 152 (S): C 174.334 174.334 172.882 1.452 RESID 152 (S): CA 58.311 58.311 56.976 1.335 RESID 152 (S): CB 64.010 64.010 66.186 -2.176 RESID 152 (S): H 8.244 8.244 7.433 0.811 RESID 153 (E): N 122.697 122.697 121.565 1.132 RESID 153 (E): HA 4.322 4.322 4.434 -0.112 RESID 153 (E): C 176.551 176.551 175.691 0.860 RESID 153 (E): CA 57.108 57.108 56.146 0.962 RESID 153 (E): CB 29.866 29.866 30.185 -0.319 RESID 153 (E): H 8.722 8.722 8.588 0.134 RESID 154 (D): N 120.310 120.310 124.886 -4.576 RESID 154 (D): HA 4.592 4.592 4.446 0.146 RESID 154 (D): C 176.081 176.081 176.215 -0.134 RESID 154 (D): CA 54.642 54.642 55.257 -0.615 RESID 154 (D): CB 41.253 41.253 40.630 0.623 RESID 154 (D): H 8.261 8.261 8.902 -0.641 RESID 155 (D): N 120.450 120.450 120.398 0.052 RESID 155 (D): HA 4.593 4.593 4.675 -0.082 RESID 155 (D): C 176.088 176.088 175.596 0.492 RESID 155 (D): CA 54.520 54.520 53.962 0.559 RESID 155 (D): CB 41.095 41.095 42.338 -1.243 RESID 155 (D): H 8.160 8.160 7.922 0.238 RESID 156 (D): N 120.662 120.662 119.065 1.597 RESID 156 (D): HA 4.596 4.596 4.214 0.382 RESID 156 (D): C 176.305 176.305 175.193 1.112 RESID 156 (D): CA 54.566 54.566 55.133 -0.567 RESID 156 (D): CB 41.200 41.200 40.848 0.352 RESID 156 (D): H 8.282 8.282 8.437 -0.155 RESID 157 (I): N 120.543 120.543 123.378 -2.835 RESID 157 (I): HA 4.097 4.097 4.099 -0.002 RESID 157 (I): C 175.969 175.969 175.172 0.797 RESID 157 (I): CA 61.583 61.583 61.649 -0.066 RESID 157 (I): CB 39.023 39.023 37.471 1.552 RESID 157 (I): H 7.922 7.922 8.353 -0.431 RESID 158 (D): N 123.990 123.990 127.439 -3.449 RESID 158 (D): HA 4.595 4.595 4.815 -0.220 RESID 158 (D): C 176.416 176.416 176.823 -0.407 RESID 158 (D): CA 54.353 54.353 53.389 0.964 RESID 158 (D): CB 41.060 41.060 43.031 -1.970 RESID 158 (D): H 8.370 8.370 8.118 0.252 RESID 159 (L): N 123.071 123.071 123.287 -0.216 RESID 159 (L): HA 4.192 4.192 4.153 0.039 RESID 159 (L): C 177.491 177.491 176.820 0.671 RESID 159 (L): CA 55.597 55.597 55.638 -0.041 RESID 159 (L): CB 41.930 41.930 41.945 -0.015 RESID 159 (L): H 8.100 8.100 8.548 -0.448 RESID 160 (F): N 119.602 119.602 117.090 2.512 RESID 160 (F): HA 4.624 4.624 4.581 0.043 RESID 160 (F): C 176.573 176.573 177.210 -0.637 RESID 160 (F): CA 58.000 58.000 58.463 -0.463 RESID 160 (F): CB 39.456 39.456 40.015 -0.559 RESID 160 (F): H 8.203 8.203 7.981 0.222 RESID 161 (G): N 110.253 110.253 108.461 1.792 RESID 161 (G): C 174.200 174.200 174.236 -0.036 RESID 161 (G): CA 45.527 45.527 44.894 0.633 RESID 161 (G): H 8.252 8.252 9.092 -0.840 RESID 162 (S): N 115.670 115.670 117.399 -1.729 RESID 162 (S): HA 4.517 4.517 4.578 -0.061 RESID 162 (S): C 174.334 174.334 174.262 0.072 RESID 162 (S): CA 58.337 58.337 59.001 -0.663 RESID 162 (S): CB 64.000 64.000 64.052 -0.052 RESID 162 (S): H 8.264 8.264 7.961 0.303 RESID 163 (D): N 122.200 122.200 119.911 2.289 RESID 163 (D): HA 4.647 4.647 4.660 -0.013 RESID 163 (D): C 176.013 176.013 174.215 1.798 RESID 163 (D): CA 54.519 54.519 53.694 0.826 RESID 163 (D): CB 41.059 41.059 42.172 -1.113 RESID 163 (D): H 8.506 8.506 7.940 0.566 RESID 164 (N): N 118.818 118.818 117.681 1.137 RESID 164 (N): HA 4.716 4.716 4.900 -0.184 RESID 164 (N): C 175.342 175.342 174.562 0.780 RESID 164 (N): CA 53.462 53.462 52.675 0.787 RESID 164 (N): CB 39.187 39.187 39.647 -0.460 RESID 164 (N): H 8.341 8.341 8.439 -0.098 RESID 165 (E): N 121.575 121.575 123.104 -1.529 RESID 165 (E): HA 4.270 4.270 4.633 -0.362 RESID 165 (E): C 176.842 176.842 175.849 0.993 RESID 165 (E): CA 57.136 57.136 56.027 1.109 RESID 165 (E): CB 30.211 30.211 29.836 0.375 RESID 165 (E): H 8.458 8.458 8.783 -0.325 RESID 166 (E): N 121.335 121.335 123.632 -2.297 RESID 166 (E): HA 4.256 4.256 4.490 -0.234 RESID 166 (E): C 176.842 176.842 175.651 1.191 RESID 166 (E): CA 57.100 57.100 55.892 1.208 RESID 166 (E): CB 30.236 30.236 30.584 -0.348 RESID 166 (E): H 8.410 8.410 8.775 -0.365 RESID 167 (E): N 122.117 122.117 120.016 2.101 RESID 167 (E): HA 4.227 4.227 4.394 -0.167 RESID 167 (E): C 176.573 176.573 176.893 -0.320 RESID 167 (E): CA 57.020 57.020 55.993 1.027 RESID 167 (E): CB 30.528 30.528 28.856 1.672 RESID 167 (E): H 8.354 8.354 8.476 -0.122 RESID 168 (D): N 122.036 122.036 122.186 -0.150 RESID 168 (D): HA 4.628 4.628 4.282 0.346 RESID 168 (D): C 176.800 176.800 178.002 -1.202 RESID 168 (D): CA 54.520 54.520 58.218 -3.698 RESID 168 (D): CB 41.418 41.418 40.918 0.500 RESID 168 (D): H 8.383 8.383 8.608 -0.225 RESID 169 (K): N 123.209 123.209 119.409 3.800 RESID 169 (K): HA 4.146 4.146 4.123 0.023 RESID 169 (K): C 178.320 178.320 178.464 -0.144 RESID 169 (K): CA 58.378 58.378 58.699 -0.321 RESID 169 (K): CB 32.556 32.556 32.402 0.154 RESID 169 (K): H 8.409 8.409 8.367 0.042 RESID 170 (E): N 120.540 120.540 120.552 -0.012 RESID 170 (E): HA 4.152 4.152 3.978 0.174 RESID 170 (E): C 178.163 178.163 178.301 -0.138 RESID 170 (E): CA 58.318 58.318 59.421 -1.103 RESID 170 (E): CB 29.525 29.525 29.082 0.443 RESID 170 (E): H 8.351 8.351 8.454 -0.103 RESID 171 (A): N 123.622 123.622 120.833 2.789 RESID 171 (A): HA 4.165 4.165 4.083 0.082 RESID 171 (A): C 180.021 180.021 179.560 0.461 RESID 171 (A): CA 54.356 54.356 55.114 -0.758 RESID 171 (A): CB 18.497 18.497 18.066 0.431 RESID 171 (A): H 8.124 8.124 8.486 -0.362 RESID 172 (A): N 121.918 121.918 120.699 1.219 RESID 172 (A): HA 4.105 4.105 3.987 0.118 RESID 172 (A): C 179.820 179.820 179.830 -0.010 RESID 172 (A): CA 54.824 54.824 55.032 -0.208 RESID 172 (A): CB 18.568 18.568 18.342 0.226 RESID 172 (A): H 8.252 8.252 7.681 0.571 RESID 173 (Q): N 118.383 118.383 118.098 0.285 RESID 173 (Q): HA 4.152 4.152 4.140 0.012 RESID 173 (Q): C 178.230 178.230 178.233 -0.003 RESID 173 (Q): CA 58.251 58.251 58.357 -0.106 RESID 173 (Q): CB 28.396 28.396 28.579 -0.183 RESID 173 (Q): H 8.105 8.105 8.006 0.099 RESID 174 (L): N 121.050 121.050 121.694 -0.644 RESID 174 (L): HA 4.204 4.204 4.000 0.204 RESID 174 (L): C 179.014 179.014 179.092 -0.078 RESID 174 (L): CA 57.313 57.313 58.038 -0.725 RESID 174 (L): CB 41.732 41.732 41.729 0.003 RESID 174 (L): H 7.919 7.919 8.561 -0.642 RESID 175 (R): N 120.404 120.404 118.496 1.908 RESID 175 (R): HA 4.051 4.051 3.957 0.094 RESID 175 (R): C 178.163 178.163 178.391 -0.228 RESID 175 (R): CA 59.182 59.182 58.960 0.222 RESID 175 (R): CB 30.196 30.196 29.361 0.835 RESID 175 (R): H 8.017 8.017 8.543 -0.526 RESID 176 (E): N 119.151 119.151 120.081 -0.930 RESID 176 (E): HA 4.065 4.065 4.010 0.055 RESID 176 (E): C 178.828 178.828 178.920 -0.092 RESID 176 (E): CA 58.803 58.803 59.673 -0.870 RESID 176 (E): CB 29.940 29.940 29.588 0.352 RESID 176 (E): H 8.144 8.144 7.894 0.250 RESID 177 (E): N 120.445 120.445 117.630 2.815 RESID 177 (E): HA 4.139 4.139 4.099 0.040 RESID 177 (E): C 178.566 178.566 179.005 -0.439 RESID 177 (E): CA 58.903 58.903 58.705 0.198 RESID 177 (E): CB 29.559 29.559 29.357 0.202 RESID 177 (E): H 8.156 8.156 8.269 -0.113 RESID 178 (R): N 120.130 120.130 121.365 -1.235 RESID 178 (R): HA 4.126 4.126 4.293 -0.167 RESID 178 (R): C 178.656 178.656 178.675 -0.019 RESID 178 (R): CA 58.903 58.903 58.475 0.428 RESID 178 (R): CB 29.559 29.559 29.853 -0.294 RESID 178 (R): H 8.158 8.158 8.145 0.013 RESID 179 (L): N 120.150 120.150 119.751 0.399 RESID 179 (L): HA 4.193 4.193 4.032 0.161 RESID 179 (L): C 179.350 179.350 179.378 -0.028 RESID 179 (L): CA 57.361 57.361 57.696 -0.335 RESID 179 (L): CB 41.831 41.831 41.276 0.555 RESID 179 (L): H 8.077 8.077 8.556 -0.479 RESID 180 (R): N 120.794 120.794 119.267 1.527 RESID 180 (R): HA 4.164 4.164 4.021 0.143 RESID 180 (R): C 178.202 178.202 178.867 -0.665 RESID 180 (R): CA 58.243 58.243 58.982 -0.739 RESID 180 (R): CB 30.176 30.176 29.385 0.791 RESID 180 (R): H 8.013 8.013 7.820 0.193 RESID 181 (Q): N 119.140 119.140 119.255 -0.115 RESID 181 (Q): HA 4.149 4.149 3.995 0.154 RESID 181 (Q): C 177.603 177.603 178.507 -0.904 RESID 181 (Q): CA 57.776 57.776 59.083 -1.307 RESID 181 (Q): CB 29.926 29.926 28.682 1.244 RESID 181 (Q): H 8.143 8.143 8.329 -0.186 RESID 182 (Y): N 120.122 120.122 120.135 -0.013 RESID 182 (Y): HA 4.432 4.432 4.041 0.391 RESID 182 (Y): C 176.839 176.839 176.722 0.117 RESID 182 (Y): CA 59.567 59.567 61.201 -1.634 RESID 182 (Y): CB 38.411 38.411 38.462 -0.051 RESID 182 (Y): H 8.099 8.099 8.393 -0.294 RESID 183 (A): N 123.102 123.102 119.919 3.183 RESID 183 (A): HA 4.145 4.145 4.162 -0.017 RESID 183 (A): C 179.059 179.059 179.746 -0.687 RESID 183 (A): CA 53.922 53.922 54.501 -0.579 RESID 183 (A): CB 18.804 18.804 18.832 -0.028 RESID 183 (A): H 8.037 8.037 7.685 0.352 RESID 184 (E): N 119.151 119.151 118.762 0.389 RESID 184 (E): HA 4.136 4.136 3.983 0.153 RESID 184 (E): C 177.626 177.626 179.400 -1.774 RESID 184 (E): CA 57.818 57.818 59.367 -1.549 RESID 184 (E): CB 30.045 30.045 29.553 0.492 RESID 184 (E): H 8.142 8.142 8.585 -0.443 RESID 185 (K): N 120.890 120.890 115.866 5.024 RESID 185 (K): HA 4.171 4.171 4.245 -0.074 RESID 185 (K): C 177.470 177.470 177.923 -0.453 RESID 185 (K): CA 58.602 58.602 58.034 0.568 RESID 185 (K): CB 32.826 32.826 32.304 0.521 RESID 185 (K): H 8.017 8.017 7.853 0.164 RESID 186 (K): N 120.890 120.890 120.275 0.615 RESID 186 (K): HA 4.191 4.191 4.153 0.038 RESID 186 (K): C 176.653 176.653 178.116 -1.463 RESID 186 (K): CA 57.625 57.625 57.377 0.249 RESID 186 (K): CB 32.767 32.767 33.078 -0.311 RESID 186 (K): H 8.018 8.018 7.530 0.488 RESID 187 (A): N 123.740 123.740 121.246 2.494 RESID 187 (A): HA 4.257 4.257 4.100 0.157 RESID 187 (A): C 177.670 177.670 177.956 -0.286 RESID 187 (A): CA 52.582 52.582 54.162 -1.580 RESID 187 (A): CB 19.211 19.211 19.011 0.200 RESID 187 (A): H 7.979 7.979 8.037 -0.058 RESID 188 (K): N 120.535 120.535 119.595 0.940 RESID 188 (K): HA 4.283 4.283 4.345 -0.062 RESID 188 (K): C 176.390 176.390 175.085 1.305 RESID 188 (K): CA 56.275 56.275 55.712 0.563 RESID 188 (K): CB 33.110 33.110 31.383 1.727 RESID 188 (K): H 8.086 8.086 7.703 0.383 RESID 189 (K): N 124.424 124.424 125.742 -1.318 RESID 189 (K): HA 4.582 4.582 4.557 0.025 RESID 189 (K): C 174.468 174.468 174.067 0.401 RESID 189 (K): CA 54.310 54.310 54.232 0.078 RESID 189 (K): CB 32.637 32.637 34.082 -1.445 RESID 189 (K): H 8.273 8.273 7.864 0.409 RESID 190 (P): HA 4.391 4.391 4.379 0.012 RESID 190 (P): C 176.462 176.462 175.681 0.781 RESID 190 (P): CA 63.020 63.020 63.188 -0.168 RESID 190 (P): CB 32.070 32.070 31.488 0.582 RESID 191 (A): N 124.610 124.610 127.662 -3.052 RESID 191 (A): HA 4.287 4.287 4.482 -0.195 RESID 191 (A): C 177.538 177.538 176.831 0.707 RESID 191 (A): CA 52.358 52.358 51.559 0.799 RESID 191 (A): CB 19.169 19.169 19.212 -0.043 RESID 191 (A): H 8.379 8.379 8.438 -0.059 RESID 192 (L): N 122.190 122.190 126.465 -4.275 RESID 192 (L): HA 4.370 4.370 4.312 0.058 RESID 192 (L): C 176.946 176.946 176.995 -0.049 RESID 192 (L): CA 54.925 54.925 55.889 -0.964 RESID 192 (L): CB 42.356 42.356 42.451 -0.095 RESID 192 (L): H 8.213 8.213 8.447 -0.234 RESID 193 (V): N 122.217 122.217 117.310 4.907 RESID 193 (V): HA 4.118 4.118 4.359 -0.241 RESID 193 (V): C 175.141 175.141 174.971 0.170 RESID 193 (V): CA 61.616 61.616 61.370 0.246 RESID 193 (V): CB 33.329 33.329 33.309 0.021 RESID 193 (V): H 8.098 8.098 7.520 0.578 RESID 194 (A): N 129.928 129.928 130.999 -1.071 RESID 194 (A): HA 4.387 4.387 4.742 -0.355 RESID 194 (A): C 177.149 177.149 175.589 1.560 RESID 194 (A): CA 52.611 52.611 50.818 1.793 RESID 194 (A): CB 19.156 19.156 21.268 -2.112 RESID 194 (A): H 8.462 8.462 9.566 -1.104 RESID 195 (K): N 123.735 123.735 121.304 2.431 RESID 195 (K): HA 5.477 5.477 5.119 0.358 RESID 195 (K): C 176.417 176.417 175.262 1.155 RESID 195 (K): CA 55.436 55.436 55.341 0.095 RESID 195 (K): CB 37.688 37.688 36.506 1.182 RESID 195 (K): H 8.657 8.657 8.427 0.230 RESID 196 (S): N 115.838 115.838 118.925 -3.087 RESID 196 (S): HA 5.108 5.108 4.862 0.246 RESID 196 (S): C 171.888 171.888 172.585 -0.697 RESID 196 (S): CA 58.247 58.247 57.720 0.527 RESID 196 (S): CB 65.725 65.725 65.933 -0.208 RESID 196 (S): H 8.857 8.857 9.094 -0.237 RESID 197 (S): N 118.057 118.057 121.126 -3.069 RESID 197 (S): HA 5.223 5.223 5.370 -0.147 RESID 197 (S): C 174.114 174.114 172.849 1.265 RESID 197 (S): CA 55.994 55.994 56.432 -0.438 RESID 197 (S): CB 64.110 64.110 63.862 0.248 RESID 197 (S): H 9.135 9.135 8.898 0.237 RESID 198 (I): N 127.665 127.665 127.461 0.204 RESID 198 (I): HA 4.741 4.741 4.659 0.082 RESID 198 (I): C 173.818 173.818 174.955 -1.137 RESID 198 (I): CA 60.480 60.480 59.714 0.766 RESID 198 (I): CB 40.878 40.878 40.268 0.610 RESID 198 (I): H 9.031 9.031 9.178 -0.147 RESID 199 (L): N 128.945 128.945 128.305 0.640 RESID 199 (L): HA 5.026 5.026 4.981 0.045 RESID 199 (L): C 175.234 175.234 175.677 -0.443 RESID 199 (L): CA 53.514 53.514 54.131 -0.617 RESID 199 (L): CB 45.520 45.520 42.207 3.313 RESID 199 (L): H 8.752 8.752 9.109 -0.357 RESID 200 (L): N 127.146 127.146 125.794 1.352 RESID 200 (L): HA 5.038 5.038 4.965 0.073 RESID 200 (L): C 174.581 174.581 175.573 -0.992 RESID 200 (L): CA 54.232 54.232 54.015 0.217 RESID 200 (L): CB 44.702 44.702 44.090 0.612 RESID 200 (L): H 9.350 9.350 8.984 0.366 RESID 201 (D): N 121.528 121.528 121.786 -0.258 RESID 201 (D): HA 5.514 5.514 5.242 0.272 RESID 201 (D): C 175.779 175.779 175.720 0.059 RESID 201 (D): CA 52.503 52.503 52.465 0.038 RESID 201 (D): CB 43.726 43.726 42.070 1.656 RESID 201 (D): H 8.972 8.972 9.196 -0.224 RESID 202 (V): N 125.557 125.557 124.841 0.716 RESID 202 (V): HA 4.536 4.536 4.114 0.422 RESID 202 (V): C 174.736 174.736 175.052 -0.316 RESID 202 (V): CA 61.286 61.286 62.469 -1.183 RESID 202 (V): CB 32.529 32.529 31.727 0.802 RESID 202 (V): H 9.815 9.815 9.112 0.703 RESID 203 (K): N 128.321 128.321 129.067 -0.746 RESID 203 (K): HA 4.818 4.818 4.712 0.106 RESID 203 (K): C 174.191 174.191 174.374 -0.183 RESID 203 (K): CA 53.757 53.757 53.174 0.583 RESID 203 (K): CB 32.670 32.670 34.760 -2.090 RESID 203 (K): H 8.752 8.752 8.097 0.655 RESID 204 (P): HA 5.454 5.454 5.073 0.381 RESID 204 (P): C 176.677 176.677 176.495 0.182 RESID 204 (P): CA 61.390 61.390 61.919 -0.529 RESID 204 (P): CB 33.920 33.920 33.027 0.893 RESID 205 (W): N 117.327 117.327 121.136 -3.809 RESID 205 (W): HA 4.269 4.269 4.512 -0.243 RESID 205 (W): C 176.697 176.697 177.036 -0.339 RESID 205 (W): CA 60.695 60.695 58.883 1.812 RESID 205 (W): CB 30.586 30.586 29.994 0.592 RESID 205 (W): H 6.870 6.870 8.432 -1.562 RESID 206 (D): N 113.231 113.231 116.348 -3.117 RESID 206 (D): HA 4.605 4.605 4.940 -0.335 RESID 206 (D): C 175.608 175.608 176.630 -1.022 RESID 206 (D): CA 54.141 54.141 52.629 1.512 RESID 206 (D): CB 41.312 41.312 43.080 -1.768 RESID 206 (D): H 8.165 8.165 7.912 0.253 RESID 207 (D): N 115.430 115.430 120.338 -4.908 RESID 207 (D): HA 4.351 4.351 4.534 -0.183 RESID 207 (D): C 176.230 176.230 176.747 -0.517 RESID 207 (D): CA 55.425 55.425 57.017 -1.592 RESID 207 (D): CB 40.016 40.016 40.751 -0.735 RESID 207 (D): H 8.868 8.868 8.818 0.050 RESID 208 (E): N 120.067 120.067 115.869 4.198 RESID 208 (E): HA 4.442 4.442 4.339 0.103 RESID 208 (E): C 177.522 177.522 176.425 1.097 RESID 208 (E): CA 55.984 55.984 56.425 -0.441 RESID 208 (E): CB 30.494 30.494 29.925 0.569 RESID 208 (E): H 8.776 8.776 8.314 0.462 RESID 209 (T): N 120.588 120.588 118.557 2.031 RESID 209 (T): HA 4.169 4.169 4.215 -0.046 RESID 209 (T): C 174.207 174.207 174.206 0.001 RESID 209 (T): CA 64.722 64.722 63.822 0.900 RESID 209 (T): CB 70.012 70.012 69.079 0.933 RESID 209 (T): H 7.725 7.725 7.538 0.187 RESID 210 (D): N 127.978 127.978 127.057 0.921 RESID 210 (D): HA 4.579 4.579 4.627 -0.048 RESID 210 (D): C 176.339 176.339 177.632 -1.293 RESID 210 (D): CA 54.042 54.042 53.853 0.189 RESID 210 (D): CB 40.894 40.894 42.675 -1.781 RESID 210 (D): H 9.262 9.262 8.440 0.822 RESID 211 (M): N 125.896 125.896 124.885 1.011 RESID 211 (M): HA 4.590 4.590 4.206 0.384 RESID 211 (M): C 180.433 180.433 177.609 2.824 RESID 211 (M): CA 55.460 55.460 58.404 -2.944 RESID 211 (M): CB 29.162 29.162 32.163 -3.001 RESID 211 (M): H 8.858 8.858 8.759 0.099 RESID 212 (A): N 126.374 126.374 120.933 5.441 RESID 212 (A): HA 4.276 4.276 4.050 0.226 RESID 212 (A): C 181.102 181.102 179.180 1.922 RESID 212 (A): CA 55.227 55.227 54.955 0.272 RESID 212 (A): CB 17.521 17.521 18.350 -0.829 RESID 212 (A): H 8.366 8.366 7.985 0.381 RESID 213 (Q): N 121.014 121.014 118.178 2.836 RESID 213 (Q): HA 3.923 3.923 4.000 -0.077 RESID 213 (Q): C 178.114 178.114 178.105 0.009 RESID 213 (Q): CA 58.183 58.183 58.311 -0.128 RESID 213 (Q): CB 28.279 28.279 28.025 0.254 RESID 213 (Q): H 7.855 7.855 8.429 -0.574 RESID 214 (L): N 121.166 121.166 121.401 -0.235 RESID 214 (L): HA 3.345 3.345 4.007 -0.662 RESID 214 (L): C 178.005 178.005 179.171 -1.166 RESID 214 (L): CA 60.252 60.252 58.087 2.164 RESID 214 (L): CB 42.517 42.517 41.518 0.999 RESID 214 (L): H 8.192 8.192 7.581 0.611 RESID 215 (E): N 118.687 118.687 119.772 -1.085 RESID 215 (E): HA 3.324 3.324 3.826 -0.502 RESID 215 (E): C 176.604 176.604 178.608 -2.004 RESID 215 (E): CA 60.127 60.127 59.709 0.418 RESID 215 (E): CB 28.297 28.297 29.688 -1.391 RESID 215 (E): H 7.902 7.902 8.506 -0.604 RESID 216 (A): N 120.792 120.792 122.079 -1.287 RESID 216 (A): HA 3.821 3.821 3.929 -0.108 RESID 216 (A): C 181.102 181.102 179.722 1.380 RESID 216 (A): CA 54.941 54.941 55.190 -0.249 RESID 216 (A): CB 17.449 17.449 17.985 -0.536 RESID 216 (A): H 7.763 7.763 8.269 -0.506 RESID 217 (C): N 116.592 116.592 117.741 -1.149 RESID 217 (C): HA 3.433 3.433 3.722 -0.289 RESID 217 (C): C 177.522 177.522 177.209 0.313 RESID 217 (C): CA 63.830 63.830 62.898 0.932 RESID 217 (C): CB 24.440 24.440 26.006 -1.566 RESID 217 (C): H 8.002 8.002 7.746 0.256 RESID 218 (V): N 121.495 121.495 120.626 0.869 RESID 218 (V): HA 3.171 3.171 3.934 -0.763 RESID 218 (V): C 175.732 175.732 178.137 -2.405 RESID 218 (V): CA 67.517 67.517 66.722 0.796 RESID 218 (V): CB 31.103 31.103 31.314 -0.211 RESID 218 (V): H 7.537 7.537 7.753 -0.216 RESID 219 (R): N 112.233 112.233 116.769 -4.536 RESID 219 (R): HA 2.754 2.754 3.639 -0.885 RESID 219 (R): C 176.308 176.308 176.682 -0.374 RESID 219 (R): CA 58.195 58.195 57.665 0.530 RESID 219 (R): CB 29.262 29.262 29.790 -0.528 RESID 219 (R): H 7.839 7.839 7.944 -0.105 RESID 220 (S): N 114.342 114.342 113.043 1.299 RESID 220 (S): HA 4.347 4.347 4.470 -0.123 RESID 220 (S): C 174.752 174.752 174.225 0.527 RESID 220 (S): CA 59.704 59.704 58.610 1.094 RESID 220 (S): CB 63.381 63.381 63.890 -0.509 RESID 220 (S): H 7.469 7.469 7.622 -0.153 RESID 221 (I): N 125.718 125.718 124.454 1.264 RESID 221 (I): HA 4.038 4.038 4.159 -0.121 RESID 221 (I): C 175.405 175.405 175.190 0.215 RESID 221 (I): CA 63.541 63.541 62.377 1.164 RESID 221 (I): CB 38.013 38.013 37.693 0.320 RESID 221 (I): H 7.755 7.755 7.504 0.251 RESID 222 (Q): N 130.962 130.962 129.346 1.616 RESID 222 (Q): HA 4.899 4.899 4.622 0.277 RESID 222 (Q): C 174.549 174.549 174.411 0.138 RESID 222 (Q): CA 54.505 54.505 55.716 -1.211 RESID 222 (Q): CB 30.211 30.211 28.482 1.729 RESID 222 (Q): H 8.553 8.553 8.754 -0.201 RESID 223 (L): N 124.833 124.833 126.994 -2.161 RESID 223 (L): HA 4.599 4.599 4.704 -0.105 RESID 223 (L): C 175.919 175.919 175.719 0.200 RESID 223 (L): CA 53.188 53.188 53.995 -0.806 RESID 223 (L): CB 45.993 45.993 45.809 0.184 RESID 223 (L): H 8.275 8.275 7.988 0.287 RESID 224 (D): N 123.048 123.048 125.510 -2.462 RESID 224 (D): HA 4.354 4.354 4.594 -0.240 RESID 224 (D): C 176.433 176.433 176.898 -0.465 RESID 224 (D): CA 55.873 55.873 55.508 0.365 RESID 224 (D): CB 40.390 40.390 41.505 -1.115 RESID 224 (D): H 8.545 8.545 8.689 -0.144 RESID 225 (G): N 111.619 111.619 111.200 0.419 RESID 225 (G): C 172.261 172.261 173.363 -1.102 RESID 225 (G): CA 45.500 45.500 44.894 0.606 RESID 225 (G): H 8.494 8.494 8.755 -0.261 RESID 226 (L): N 121.051 121.051 122.417 -1.366 RESID 226 (L): HA 4.896 4.896 4.565 0.331 RESID 226 (L): C 175.483 175.483 174.744 0.739 RESID 226 (L): CA 53.933 53.933 53.882 0.051 RESID 226 (L): CB 45.396 45.396 41.428 3.967 RESID 226 (L): H 7.624 7.624 7.382 0.242 RESID 227 (V): N 127.451 127.451 126.788 0.663 RESID 227 (V): HA 4.372 4.372 4.127 0.245 RESID 227 (V): C 176.433 176.433 174.721 1.712 RESID 227 (V): CA 61.598 61.598 60.515 1.083 RESID 227 (V): CB 34.819 34.819 33.251 1.569 RESID 227 (V): H 8.509 8.509 8.659 -0.150 RESID 228 (W): N 129.260 129.260 128.326 0.934 RESID 228 (W): HA 4.707 4.707 4.834 -0.127 RESID 228 (W): C 177.117 177.117 176.142 0.975 RESID 228 (W): CA 58.314 58.314 57.027 1.287 RESID 228 (W): CB 31.472 31.472 30.637 0.835 RESID 228 (W): H 8.964 8.964 8.912 0.052 RESID 229 (G): N 114.266 114.266 110.978 3.288 RESID 229 (G): C 173.195 173.195 172.863 0.332 RESID 229 (G): CA 43.825 43.825 44.205 -0.380 RESID 229 (G): H 9.276 9.276 8.669 0.607 RESID 230 (A): N 126.413 126.413 122.617 3.796 RESID 230 (A): HA 4.461 4.461 4.551 -0.090 RESID 230 (A): C 176.697 176.697 176.363 0.334 RESID 230 (A): CA 52.641 52.641 51.864 0.777 RESID 230 (A): CB 20.193 20.193 19.981 0.212 RESID 230 (A): H 8.529 8.529 8.214 0.315 RESID 231 (S): N 112.657 112.657 115.467 -2.810 RESID 231 (S): HA 5.635 5.635 5.675 -0.040 RESID 231 (S): C 173.615 173.615 173.150 0.465 RESID 231 (S): CA 56.365 56.365 57.072 -0.707 RESID 231 (S): CB 67.268 67.268 64.794 2.474 RESID 231 (S): H 8.749 8.749 8.398 0.351 RESID 232 (K): N 117.242 117.242 124.214 -6.972 RESID 232 (K): HA 4.560 4.560 4.753 -0.193 RESID 232 (K): C 173.989 173.989 174.284 -0.295 RESID 232 (K): CA 55.400 55.400 54.981 0.419 RESID 232 (K): CB 36.194 36.194 36.032 0.162 RESID 232 (K): H 8.878 8.878 8.930 -0.052 RESID 233 (L): N 121.600 121.600 120.104 1.496 RESID 233 (L): HA 5.335 5.335 5.053 0.282 RESID 233 (L): C 177.491 177.491 175.622 1.869 RESID 233 (L): CA 53.444 53.444 53.739 -0.295 RESID 233 (L): CB 42.834 42.834 42.899 -0.065 RESID 233 (L): H 8.563 8.563 8.609 -0.046 RESID 234 (V): N 124.838 124.838 124.792 0.046 RESID 234 (V): HA 4.645 4.645 4.539 0.106 RESID 234 (V): C 173.901 173.901 174.175 -0.274 RESID 234 (V): CA 59.264 59.264 59.068 0.196 RESID 234 (V): CB 35.101 35.101 33.240 1.861 RESID 234 (V): H 8.943 8.943 9.028 -0.085 RESID 235 (P): HA 4.643 4.643 4.398 0.245 RESID 235 (P): C 177.132 177.132 176.511 0.621 RESID 235 (P): CA 63.699 63.699 63.314 0.385 RESID 235 (P): CB 32.533 32.533 31.746 0.787 RESID 236 (V): N 118.154 118.154 119.492 -1.338 RESID 236 (V): HA 4.445 4.445 4.623 -0.178 RESID 236 (V): C 175.577 175.577 175.477 0.100 RESID 236 (V): CA 61.591 61.591 61.331 0.259 RESID 236 (V): CB 32.572 32.572 32.379 0.193 RESID 236 (V): H 8.542 8.542 8.474 0.068 RESID 237 (G): N 110.140 110.140 108.569 1.571 RESID 237 (G): C 174.020 174.020 173.100 0.920 RESID 237 (G): CA 45.031 45.031 45.711 -0.680 RESID 237 (G): H 7.768 7.768 7.340 0.428 RESID 238 (Y): HA 4.225 4.225 4.486 -0.261 RESID 238 (Y): C 176.091 176.091 177.005 -0.914 RESID 238 (Y): CA 59.020 59.020 60.248 -1.228 RESID 238 (Y): CB 35.844 35.844 39.037 -3.193 RESID 239 (G): N 107.953 107.953 103.975 3.978 RESID 239 (G): C 173.911 173.911 174.106 -0.195 RESID 239 (G): CA 45.713 45.713 44.876 0.838 RESID 239 (G): H 8.384 8.384 7.899 0.485 RESID 240 (I): N 120.226 120.226 123.678 -3.452 RESID 240 (I): HA 4.164 4.164 4.039 0.125 RESID 240 (I): C 175.701 175.701 174.398 1.303 RESID 240 (I): CA 60.632 60.632 61.772 -1.139 RESID 240 (I): CB 38.904 38.904 37.507 1.397 RESID 240 (I): H 7.760 7.760 7.591 0.169 RESID 241 (R): N 126.823 126.823 126.735 0.088 RESID 241 (R): HA 5.014 5.014 4.922 0.092 RESID 241 (R): C 174.300 174.300 174.860 -0.560 RESID 241 (R): CA 54.670 54.670 54.280 0.390 RESID 241 (R): CB 32.922 32.922 34.314 -1.392 RESID 241 (R): H 8.808 8.808 8.409 0.399 RESID 242 (K): N 115.451 115.451 121.214 -5.763 RESID 242 (K): HA 4.826 4.826 4.838 -0.012 RESID 242 (K): C 174.347 174.347 175.227 -0.880 RESID 242 (K): CA 53.377 53.377 54.851 -1.474 RESID 242 (K): CB 34.960 34.960 35.031 -0.071 RESID 242 (K): H 8.706 8.706 9.027 -0.321 RESID 243 (L): N 122.960 122.960 127.485 -4.525 RESID 243 (L): HA 4.739 4.739 4.826 -0.087 RESID 243 (L): C 174.347 174.347 175.228 -0.881 RESID 243 (L): CA 54.009 54.009 53.818 0.191 RESID 243 (L): CB 44.167 44.167 42.567 1.600 RESID 243 (L): H 8.622 8.622 8.836 -0.214 RESID 244 (Q): N 129.598 129.598 128.592 1.006 RESID 244 (Q): HA 5.954 5.954 5.314 0.640 RESID 244 (Q): C 174.985 174.985 174.320 0.665 RESID 244 (Q): CA 54.799 54.799 54.540 0.259 RESID 244 (Q): CB 32.411 32.411 30.789 1.622 RESID 244 (Q): H 9.210 9.210 9.203 0.007 RESID 245 (I): N 125.882 125.882 127.898 -2.016 RESID 245 (I): HA 5.099 5.099 4.790 0.309 RESID 245 (I): C 171.419 171.419 173.192 -1.773 RESID 245 (I): CA 59.125 59.125 58.909 0.216 RESID 245 (I): CB 42.751 42.751 41.858 0.893 RESID 245 (I): H 9.487 9.487 9.193 0.294 RESID 246 (Q): N 128.336 128.336 130.283 -1.947 RESID 246 (Q): HA 5.480 5.480 5.089 0.391 RESID 246 (Q): C 175.561 175.561 174.889 0.672 RESID 246 (Q): CA 54.438 54.438 54.431 0.007 RESID 246 (Q): CB 31.554 31.554 30.436 1.118 RESID 246 (Q): H 8.379 8.379 9.261 -0.882 RESID 247 (C): N 116.801 116.801 124.977 -8.176 RESID 247 (C): HA 5.114 5.114 5.592 -0.478 RESID 247 (C): C 172.075 172.075 173.012 -0.937 RESID 247 (C): CA 56.345 56.345 55.366 0.979 RESID 247 (C): CB 32.050 32.050 30.618 1.432 RESID 247 (C): H 9.249 9.249 9.224 0.025 RESID 248 (V): N 120.600 120.600 124.670 -4.070 RESID 248 (V): HA 5.026 5.026 4.864 0.162 RESID 248 (V): C 176.256 176.256 175.300 0.956 RESID 248 (V): CA 61.248 61.248 60.984 0.264 RESID 248 (V): CB 34.444 34.444 32.673 1.770 RESID 248 (V): H 8.394 8.394 8.955 -0.561 RESID 249 (V): N 119.250 119.250 121.617 -2.367 RESID 249 (V): HA 5.631 5.631 5.085 0.546 RESID 249 (V): C 175.657 175.657 174.535 1.122 RESID 249 (V): CA 57.398 57.398 58.668 -1.270 RESID 249 (V): CB 35.514 35.514 34.818 0.696 RESID 249 (V): H 8.944 8.944 9.170 -0.226 RESID 250 (E): HA 4.708 4.708 4.725 -0.017 RESID 250 (E): C 176.890 176.890 176.371 0.519 RESID 250 (E): CA 55.195 55.195 54.336 0.859 RESID 250 (E): CB 29.683 29.683 30.961 -1.278 RESID 251 (D): N 127.976 127.976 128.759 -0.783 RESID 251 (D): HA 4.309 4.309 4.527 -0.218 RESID 251 (D): C 176.900 176.900 176.940 -0.040 RESID 251 (D): CA 57.111 57.111 57.545 -0.434 RESID 251 (D): CB 40.816 40.816 40.748 0.068 RESID 251 (D): H 8.357 8.357 8.608 -0.251 RESID 252 (D): N 115.190 115.190 117.567 -2.377 RESID 252 (D): HA 4.405 4.405 4.555 -0.150 RESID 252 (D): C 176.293 176.293 176.838 -0.545 RESID 252 (D): CA 55.525 55.525 56.063 -0.538 RESID 252 (D): CB 40.375 40.375 41.029 -0.654 RESID 252 (D): H 9.054 9.054 7.971 1.083 RESID 253 (K): N 117.202 117.202 117.505 -0.303 RESID 253 (K): HA 4.423 4.423 4.502 -0.079 RESID 253 (K): C 176.510 176.510 176.405 0.105 RESID 253 (K): CA 58.155 58.155 57.035 1.120 RESID 253 (K): CB 36.643 36.643 35.862 0.781 RESID 253 (K): H 7.920 7.920 7.987 -0.067 RESID 254 (V): N 119.558 119.558 119.684 -0.126 RESID 254 (V): HA 4.205 4.205 4.215 -0.010 RESID 254 (V): C 173.398 173.398 174.952 -1.554 RESID 254 (V): CA 62.024 62.024 60.900 1.124 RESID 254 (V): CB 35.209 35.209 33.976 1.233 RESID 254 (V): H 7.850 7.850 8.235 -0.385 RESID 255 (G): N 111.966 111.966 112.413 -0.447 RESID 255 (G): C 174.736 174.736 175.161 -0.425 RESID 255 (G): CA 43.332 43.332 43.865 -0.533 RESID 255 (G): H 7.421 7.421 8.400 -0.979 RESID 256 (T): N 111.192 111.192 113.055 -1.863 RESID 256 (T): HA 3.714 3.714 4.016 -0.302 RESID 256 (T): C 174.767 174.767 176.224 -1.457 RESID 256 (T): CA 65.953 65.953 65.361 0.592 RESID 256 (T): CB 67.216 67.216 68.521 -1.305 RESID 256 (T): H 8.683 8.683 8.744 -0.061 RESID 257 (D): N 121.124 121.124 122.092 -0.968 RESID 257 (D): HA 4.351 4.351 4.399 -0.048 RESID 257 (D): C 178.425 178.425 177.876 0.549 RESID 257 (D): CA 57.268 57.268 57.791 -0.523 RESID 257 (D): CB 39.437 39.437 40.373 -0.936 RESID 257 (D): H 8.517 8.517 8.452 0.065 RESID 258 (L): N 123.141 123.141 117.805 5.336 RESID 258 (L): HA 4.270 4.270 4.190 0.080 RESID 258 (L): C 178.425 178.425 179.024 -0.599 RESID 258 (L): CA 57.470 57.470 57.679 -0.209 RESID 258 (L): CB 41.854 41.854 40.823 1.031 RESID 258 (L): H 7.607 7.607 7.542 0.065 RESID 259 (L): N 117.391 117.391 117.777 -0.386 RESID 259 (L): HA 3.896 3.896 4.131 -0.235 RESID 259 (L): C 178.456 178.456 178.825 -0.369 RESID 259 (L): CA 58.170 58.170 57.992 0.178 RESID 259 (L): CB 42.297 42.297 40.816 1.481 RESID 259 (L): H 7.468 7.468 7.575 -0.107 RESID 260 (E): N 116.897 116.897 120.692 -3.795 RESID 260 (E): HA 3.723 3.723 3.941 -0.218 RESID 260 (E): C 179.172 179.172 179.376 -0.204 RESID 260 (E): CA 61.116 61.116 59.735 1.381 RESID 260 (E): CB 29.643 29.643 29.215 0.428 RESID 260 (E): H 8.263 8.263 8.801 -0.538 RESID 261 (E): N 120.890 120.890 119.051 1.839 RESID 261 (E): HA 3.897 3.897 4.058 -0.161 RESID 261 (E): C 178.773 178.773 179.534 -0.761 RESID 261 (E): CA 59.584 59.584 59.115 0.469 RESID 261 (E): CB 29.851 29.851 29.371 0.480 RESID 261 (E): H 8.040 8.040 8.223 -0.183 RESID 262 (E): N 116.104 116.104 119.163 -3.059 RESID 262 (E): HA 4.046 4.046 3.894 0.152 RESID 262 (E): C 178.814 178.814 178.725 0.089 RESID 262 (E): CA 58.733 58.733 58.162 0.571 RESID 262 (E): CB 29.689 29.689 29.380 0.309 RESID 262 (E): H 8.415 8.415 7.812 0.603 RESID 263 (I): N 118.064 118.064 118.888 -0.824 RESID 263 (I): HA 4.014 4.014 3.714 0.300 RESID 263 (I): C 177.631 177.631 177.529 0.102 RESID 263 (I): CA 65.569 65.569 64.714 0.855 RESID 263 (I): CB 39.009 39.009 37.713 1.296 RESID 263 (I): H 8.261 8.261 8.316 -0.055 RESID 264 (T): N 108.088 108.088 111.849 -3.761 RESID 264 (T): HA 3.740 3.740 4.209 -0.469 RESID 264 (T): C 176.044 176.044 175.774 0.270 RESID 264 (T): CA 65.209 65.209 64.861 0.348 RESID 264 (T): CB 69.049 69.049 68.699 0.350 RESID 264 (T): H 8.099 8.099 7.887 0.212 RESID 265 (K): N 119.548 119.548 119.973 -0.425 RESID 265 (K): HA 4.169 4.169 4.243 -0.074 RESID 265 (K): C 178.830 178.830 177.766 1.064 RESID 265 (K): CA 58.679 58.679 58.111 0.568 RESID 265 (K): CB 32.065 32.065 32.340 -0.275 RESID 265 (K): H 7.062 7.062 7.118 -0.056 RESID 266 (F): N 121.515 121.515 118.679 2.836 RESID 266 (F): HA 5.099 5.099 4.648 0.451 RESID 266 (F): C 177.631 177.631 177.053 0.578 RESID 266 (F): CA 57.655 57.655 56.591 1.064 RESID 266 (F): CB 35.356 35.356 37.800 -2.444 RESID 266 (F): H 7.418 7.418 7.140 0.278 RESID 267 (E): N 122.420 122.420 120.057 2.363 RESID 267 (E): HA 4.509 4.509 4.245 0.264 RESID 267 (E): C 177.662 177.662 178.553 -0.891 RESID 267 (E): CA 58.743 58.743 59.024 -0.281 RESID 267 (E): CB 30.502 30.502 28.477 2.025 RESID 267 (E): H 8.042 8.042 8.018 0.024 RESID 268 (E): N 119.800 119.800 118.938 0.862 RESID 268 (E): HA 4.005 4.005 4.110 -0.105 RESID 268 (E): C 176.713 176.713 178.122 -1.409 RESID 268 (E): CA 58.770 58.770 58.845 -0.075 RESID 268 (E): CB 28.755 28.755 29.323 -0.568 RESID 268 (E): H 9.408 9.408 8.113 1.295 RESID 269 (H): N 113.028 113.028 113.511 -0.483 RESID 269 (H): HA 5.117 5.117 5.135 -0.018 RESID 269 (H): C 173.958 173.958 174.392 -0.434 RESID 269 (H): CA 57.551 57.551 56.841 0.710 RESID 269 (H): CB 35.223 35.223 33.128 2.095 RESID 269 (H): H 7.479 7.479 8.275 -0.796 RESID 270 (V): N 116.766 116.766 120.245 -3.479 RESID 270 (V): HA 3.596 3.596 4.424 -0.828 RESID 270 (V): C 173.273 173.273 176.037 -2.764 RESID 270 (V): CA 62.967 62.967 61.515 1.452 RESID 270 (V): CB 33.871 33.871 31.979 1.892 RESID 270 (V): H 8.107 8.107 7.896 0.211 RESID 271 (Q): N 126.360 126.360 128.640 -2.280 RESID 271 (Q): HA 2.784 2.784 2.454 0.330 RESID 271 (Q): C 175.779 175.779 175.077 0.702 RESID 271 (Q): CA 56.392 56.392 56.964 -0.572 RESID 271 (Q): CB 28.853 28.853 29.283 -0.430 RESID 271 (Q): H 8.516 8.516 8.767 -0.251 RESID 272 (S): N 109.030 109.030 108.406 0.624 RESID 272 (S): HA 4.405 4.405 4.869 -0.464 RESID 272 (S): C 171.294 171.294 172.687 -1.393 RESID 272 (S): CA 57.837 57.837 57.595 0.242 RESID 272 (S): CB 65.344 65.344 66.512 -1.168 RESID 272 (S): H 7.348 7.348 7.283 0.065 RESID 273 (V): N 119.322 119.322 122.081 -2.759 RESID 273 (V): HA 5.023 5.023 4.337 0.686 RESID 273 (V): C 172.977 172.977 175.374 -2.397 RESID 273 (V): CA 60.101 60.101 62.056 -1.955 RESID 273 (V): CB 35.269 35.269 32.148 3.120 RESID 273 (V): H 8.598 8.598 8.618 -0.020 RESID 274 (D): N 124.380 124.380 128.940 -4.560 RESID 274 (D): HA 5.090 5.090 4.941 0.149 RESID 274 (D): C 174.814 174.814 174.864 -0.050 RESID 274 (D): CA 52.566 52.566 52.740 -0.174 RESID 274 (D): CB 45.145 45.145 44.610 0.535 RESID 274 (D): H 8.906 8.906 8.535 0.371 RESID 275 (I): N 122.948 122.948 122.333 0.615 RESID 275 (I): HA 4.218 4.218 4.257 -0.039 RESID 275 (I): C 175.328 175.328 176.142 -0.814 RESID 275 (I): CA 60.650 60.650 59.558 1.092 RESID 275 (I): CB 36.145 36.145 36.920 -0.775 RESID 275 (I): H 8.912 8.912 8.621 0.291 RESID 276 (A): N 133.690 133.690 132.466 1.224 RESID 276 (A): HA 4.323 4.323 4.354 -0.031 RESID 276 (A): C 177.974 177.974 176.844 1.130 RESID 276 (A): CA 53.568 53.568 52.969 0.599 RESID 276 (A): CB 19.325 19.325 20.081 -0.756 RESID 276 (A): H 9.008 9.008 9.023 -0.015 RESID 277 (A): N 118.383 118.383 118.719 -0.336 RESID 277 (A): HA 4.505 4.505 4.643 -0.138 RESID 277 (A): C 174.892 174.892 174.368 0.524 RESID 277 (A): CA 52.726 52.726 51.642 1.084 RESID 277 (A): CB 21.783 21.783 21.243 0.540 RESID 277 (A): H 7.991 7.991 7.572 0.419 RESID 278 (F): N 122.104 122.104 122.469 -0.365 RESID 278 (F): HA 5.132 5.132 4.992 0.140 RESID 278 (F): C 173.966 173.966 173.981 -0.015 RESID 278 (F): CA 57.350 57.350 57.086 0.264 RESID 278 (F): CB 41.331 41.331 41.792 -0.461 RESID 278 (F): H 8.426 8.426 8.619 -0.193 RESID 279 (N): N 123.277 123.277 127.352 -4.075 RESID 279 (N): HA 5.017 5.017 5.068 -0.051 RESID 279 (N): C 173.335 173.335 173.499 -0.164 RESID 279 (N): CA 52.589 52.589 52.507 0.082 RESID 279 (N): CB 42.676 42.676 41.264 1.412 RESID 279 (N): H 8.729 8.729 8.867 -0.138 RESID 280 (K): N 123.692 123.692 124.414 -0.722 RESID 280 (K): HA 4.551 4.551 4.374 0.177 RESID 280 (K): C 176.417 176.417 175.697 0.720 RESID 280 (K): CA 56.797 56.797 56.236 0.562 RESID 280 (K): CB 32.487 32.487 32.600 -0.113 RESID 280 (K): H 8.636 8.636 8.581 0.055 N HA C CA CB H RESID 151 (G): 5.428 ----- 0.884 0.267 ----- 0.259 RESID 152 (S): 2.091 -0.025 1.452 1.335 -2.176 0.811 RESID 153 (E): 1.132 -0.112 0.860 0.962 -0.319 0.134 RESID 154 (D): -4.576 0.146 -0.134 -0.615 0.623 -0.641 RESID 155 (D): 0.052 -0.082 0.492 0.559 -1.243 0.238 RESID 156 (D): 1.597 0.382 1.112 -0.567 0.352 -0.155 RESID 157 (I): -2.835 -0.002 0.797 -0.066 1.552 -0.431 RESID 158 (D): -3.449 -0.220 -0.407 0.964 -1.970 0.252 RESID 159 (L): -0.216 0.039 0.671 -0.041 -0.015 -0.448 RESID 160 (F): 2.512 0.043 -0.637 -0.463 -0.559 0.222 RESID 161 (G): 1.792 ----- -0.036 0.633 ----- -0.840 RESID 162 (S): -1.729 -0.061 0.072 -0.663 -0.052 0.303 RESID 163 (D): 2.289 -0.013 1.798 0.826 -1.113 0.566 RESID 164 (N): 1.137 -0.184 0.780 0.787 -0.460 -0.098 RESID 165 (E): -1.529 -0.362 0.993 1.109 0.375 -0.325 RESID 166 (E): -2.297 -0.234 1.191 1.208 -0.348 -0.365 RESID 167 (E): 2.101 -0.167 -0.320 1.027 1.672 -0.122 RESID 168 (D): -0.150 0.346 -1.202 -3.698 0.500 -0.225 RESID 169 (K): 3.800 0.023 -0.144 -0.321 0.154 0.042 RESID 170 (E): -0.012 0.174 -0.138 -1.103 0.443 -0.103 RESID 171 (A): 2.789 0.082 0.461 -0.758 0.431 -0.362 RESID 172 (A): 1.219 0.118 -0.010 -0.208 0.226 0.571 RESID 173 (Q): 0.285 0.012 -0.003 -0.106 -0.183 0.099 RESID 174 (L): -0.644 0.204 -0.078 -0.725 0.003 -0.642 RESID 175 (R): 1.908 0.094 -0.228 0.222 0.835 -0.526 RESID 176 (E): -0.930 0.055 -0.092 -0.870 0.352 0.250 RESID 177 (E): 2.815 0.040 -0.439 0.198 0.202 -0.113 RESID 178 (R): -1.235 -0.167 -0.019 0.428 -0.294 0.013 RESID 179 (L): 0.399 0.161 -0.028 -0.335 0.555 -0.479 RESID 180 (R): 1.527 0.143 -0.665 -0.739 0.791 0.193 RESID 181 (Q): -0.115 0.154 -0.904 -1.307 1.244 -0.186 RESID 182 (Y): -0.013 0.391 0.117 -1.634 -0.051 -0.294 RESID 183 (A): 3.183 -0.017 -0.687 -0.579 -0.028 0.352 RESID 184 (E): 0.389 0.153 -1.774 -1.549 0.492 -0.443 RESID 185 (K): 5.024 -0.074 -0.453 0.568 0.521 0.164 RESID 186 (K): 0.615 0.038 -1.463 0.249 -0.311 0.488 RESID 187 (A): 2.494 0.157 -0.286 -1.580 0.200 -0.058 RESID 188 (K): 0.940 -0.062 1.305 0.563 1.727 0.383 RESID 189 (K): -1.318 0.025 0.401 0.078 -1.445 0.409 RESID 190 (P): ----- 0.012 0.781 -0.168 0.582 ----- RESID 191 (A): -3.052 -0.195 0.707 0.799 -0.043 -0.059 RESID 192 (L): -4.275 0.058 -0.049 -0.964 -0.095 -0.234 RESID 193 (V): 4.907 -0.241 0.170 0.246 0.021 0.578 RESID 194 (A): -1.071 -0.355 1.560 1.793 -2.112 -1.104 RESID 195 (K): 2.431 0.358 1.155 0.095 1.182 0.230 RESID 196 (S): -3.087 0.246 -0.697 0.527 -0.208 -0.237 RESID 197 (S): -3.069 -0.147 1.265 -0.438 0.248 0.237 RESID 198 (I): 0.204 0.082 -1.137 0.766 0.610 -0.147 RESID 199 (L): 0.640 0.045 -0.443 -0.617 3.313 -0.357 RESID 200 (L): 1.352 0.073 -0.992 0.217 0.612 0.366 RESID 201 (D): -0.258 0.272 0.059 0.038 1.656 -0.224 RESID 202 (V): 0.716 0.422 -0.316 -1.183 0.802 0.703 RESID 203 (K): -0.746 0.106 -0.183 0.583 -2.090 0.655 RESID 204 (P): ----- 0.381 0.182 -0.529 0.893 ----- RESID 205 (W): -3.809 -0.243 -0.339 1.812 0.592 -1.562 RESID 206 (D): -3.117 -0.335 -1.022 1.512 -1.768 0.253 RESID 207 (D): -4.908 -0.183 -0.517 -1.592 -0.735 0.050 RESID 208 (E): 4.198 0.103 1.097 -0.441 0.569 0.462 RESID 209 (T): 2.031 -0.046 0.001 0.900 0.933 0.187 RESID 210 (D): 0.921 -0.048 -1.293 0.189 -1.781 0.822 RESID 211 (M): 1.011 0.384 2.824 -2.944 -3.001 0.099 RESID 212 (A): 5.441 0.226 1.922 0.272 -0.829 0.381 RESID 213 (Q): 2.836 -0.077 0.009 -0.128 0.254 -0.574 RESID 214 (L): -0.235 -0.662 -1.166 2.164 0.999 0.611 RESID 215 (E): -1.085 -0.502 -2.004 0.418 -1.391 -0.604 RESID 216 (A): -1.287 -0.108 1.380 -0.249 -0.536 -0.506 RESID 217 (C): -1.149 -0.289 0.313 0.932 -1.566 0.256 RESID 218 (V): 0.869 -0.763 -2.405 0.796 -0.211 -0.216 RESID 219 (R): -4.536 -0.885 -0.374 0.530 -0.528 -0.105 RESID 220 (S): 1.299 -0.123 0.527 1.094 -0.509 -0.153 RESID 221 (I): 1.264 -0.121 0.215 1.164 0.320 0.251 RESID 222 (Q): 1.616 0.277 0.138 -1.211 1.729 -0.201 RESID 223 (L): -2.161 -0.105 0.200 -0.806 0.184 0.287 RESID 224 (D): -2.462 -0.240 -0.465 0.365 -1.115 -0.144 RESID 225 (G): 0.419 ----- -1.102 0.606 ----- -0.261 RESID 226 (L): -1.366 0.331 0.739 0.051 3.967 0.242 RESID 227 (V): 0.663 0.245 1.712 1.083 1.569 -0.150 RESID 228 (W): 0.934 -0.127 0.975 1.287 0.835 0.052 RESID 229 (G): 3.288 ----- 0.332 -0.380 ----- 0.607 RESID 230 (A): 3.796 -0.090 0.334 0.777 0.212 0.315 RESID 231 (S): -2.810 -0.040 0.465 -0.707 2.474 0.351 RESID 232 (K): -6.972 -0.193 -0.295 0.419 0.162 -0.052 RESID 233 (L): 1.496 0.282 1.869 -0.295 -0.065 -0.046 RESID 234 (V): 0.046 0.106 -0.274 0.196 1.861 -0.085 RESID 235 (P): ----- 0.245 0.621 0.385 0.787 ----- RESID 236 (V): -1.338 -0.178 0.100 0.259 0.193 0.068 RESID 237 (G): 1.571 ----- 0.920 -0.680 ----- 0.428 RESID 238 (Y): ----- -0.261 -0.914 -1.228 -3.193 ----- RESID 239 (G): 3.978 ----- -0.195 0.838 ----- 0.485 RESID 240 (I): -3.452 0.125 1.303 -1.139 1.397 0.169 RESID 241 (R): 0.088 0.092 -0.560 0.390 -1.392 0.399 RESID 242 (K): -5.763 -0.012 -0.880 -1.474 -0.071 -0.321 RESID 243 (L): -4.525 -0.087 -0.881 0.191 1.600 -0.214 RESID 244 (Q): 1.006 0.640 0.665 0.259 1.622 0.007 RESID 245 (I): -2.016 0.309 -1.773 0.216 0.893 0.294 RESID 246 (Q): -1.947 0.391 0.672 0.007 1.118 -0.882 RESID 247 (C): -8.176 -0.478 -0.937 0.979 1.432 0.025 RESID 248 (V): -4.070 0.162 0.956 0.264 1.770 -0.561 RESID 249 (V): -2.367 0.546 1.122 -1.270 0.696 -0.226 RESID 250 (E): ----- -0.017 0.519 0.859 -1.278 ----- RESID 251 (D): -0.783 -0.218 -0.040 -0.434 0.068 -0.251 RESID 252 (D): -2.377 -0.150 -0.545 -0.538 -0.654 1.083 RESID 253 (K): -0.303 -0.079 0.105 1.120 0.781 -0.067 RESID 254 (V): -0.126 -0.010 -1.554 1.124 1.233 -0.385 RESID 255 (G): -0.447 ----- -0.425 -0.533 ----- -0.979 RESID 256 (T): -1.863 -0.302 -1.457 0.592 -1.305 -0.061 RESID 257 (D): -0.968 -0.048 0.549 -0.523 -0.936 0.065 RESID 258 (L): 5.336 0.080 -0.599 -0.209 1.031 0.065 RESID 259 (L): -0.386 -0.235 -0.369 0.178 1.481 -0.107 RESID 260 (E): -3.795 -0.218 -0.204 1.381 0.428 -0.538 RESID 261 (E): 1.839 -0.161 -0.761 0.469 0.480 -0.183 RESID 262 (E): -3.059 0.152 0.089 0.571 0.309 0.603 RESID 263 (I): -0.824 0.300 0.102 0.855 1.296 -0.055 RESID 264 (T): -3.761 -0.469 0.270 0.348 0.350 0.212 RESID 265 (K): -0.425 -0.074 1.064 0.568 -0.275 -0.056 RESID 266 (F): 2.836 0.451 0.578 1.064 -2.444 0.278 RESID 267 (E): 2.363 0.264 -0.891 -0.281 2.025 0.024 RESID 268 (E): 0.862 -0.105 -1.409 -0.075 -0.568 1.295 RESID 269 (H): -0.483 -0.018 -0.434 0.710 2.095 -0.796 RESID 270 (V): -3.479 -0.828 -2.764 1.452 1.892 0.211 RESID 271 (Q): -2.280 0.330 0.702 -0.572 -0.430 -0.251 RESID 272 (S): 0.624 -0.464 -1.393 0.242 -1.168 0.065 RESID 273 (V): -2.759 0.686 -2.397 -1.955 3.120 -0.020 RESID 274 (D): -4.560 0.149 -0.050 -0.174 0.535 0.371 RESID 275 (I): 0.615 -0.039 -0.814 1.092 -0.775 0.291 RESID 276 (A): 1.224 -0.031 1.130 0.599 -0.756 -0.015 RESID 277 (A): -0.336 -0.138 0.524 1.084 0.540 0.419 RESID 278 (F): -0.365 0.140 -0.015 0.264 -0.461 -0.193 RESID 279 (N): -4.075 -0.051 -0.164 0.082 1.412 -0.138 RESID 280 (K): -0.722 0.177 0.720 0.562 -0.113 0.055 DATA CS_STAT_INFO N RMS: 2.624 ppm Count: 125 Average Difference: 0.257 +/- 2.622 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 138 Average Difference: 0.003 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.942 ppm Count: 131 Average Difference: 0.003 +/- 0.945 ppm DATA CS_STAT_INFO CA RMS: 0.923 ppm Count: 131 Average Difference: -0.092 +/- 0.922 ppm DATA CS_STAT_INFO CB RMS: 1.223 ppm Count: 124 Average Difference: -0.203 +/- 1.211 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 125 Average Difference: -0.004 +/- 0.429 ppm