For BMRB entry 17911: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 188 (R): N 121.886 121.886 122.508 -0.622 RESID 188 (R): HA 4.242 4.242 3.944 0.298 RESID 188 (R): CA 56.487 56.487 59.402 -2.915 RESID 188 (R): CB 30.857 30.857 30.539 0.318 RESID 188 (R): H 8.475 8.475 8.687 -0.212 RESID 189 (Q): N 121.336 121.336 117.924 3.412 RESID 189 (Q): HA 4.302 4.302 4.118 0.184 RESID 189 (Q): CA 56.366 56.366 59.305 -2.939 RESID 189 (Q): CB 29.254 29.254 28.631 0.623 RESID 189 (Q): H 8.553 8.553 8.705 -0.152 RESID 190 (T): N 115.273 115.273 113.452 1.821 RESID 190 (T): HA 4.275 4.275 4.109 0.166 RESID 190 (T): CA 62.066 62.066 64.600 -2.534 RESID 190 (T): CB 69.894 69.894 68.488 1.406 RESID 190 (T): H 8.123 8.123 7.898 0.225 RESID 191 (A): N 126.029 126.029 122.627 3.402 RESID 191 (A): HA 4.247 4.247 4.234 0.013 RESID 191 (A): CA 52.537 52.537 52.241 0.296 RESID 191 (A): CB 19.183 19.183 18.910 0.273 RESID 191 (A): H 8.284 8.284 8.031 0.253 RESID 192 (Q): N 119.614 119.614 114.936 4.678 RESID 192 (Q): HA 4.217 4.217 3.970 0.247 RESID 192 (Q): CA 55.685 55.685 56.464 -0.779 RESID 192 (Q): CB 29.513 29.513 25.337 4.176 RESID 192 (Q): H 8.287 8.287 7.632 0.655 RESID 193 (A): N 125.571 125.571 121.563 4.008 RESID 193 (A): HA 4.246 4.246 4.037 0.209 RESID 193 (A): CA 52.537 52.537 54.294 -1.757 RESID 193 (A): CB 19.268 19.268 18.663 0.605 RESID 193 (A): H 8.271 8.271 8.192 0.079 RESID 194 (A): N 123.461 123.461 119.455 4.006 RESID 194 (A): HA 4.250 4.250 4.078 0.172 RESID 194 (A): CA 52.593 52.593 52.120 0.473 RESID 194 (A): CB 19.324 19.324 18.827 0.497 RESID 194 (A): H 8.275 8.275 8.191 0.084 RESID 195 (G): N 108.312 108.312 106.612 1.700 RESID 195 (G): CA 45.219 45.219 45.571 -0.352 RESID 195 (G): H 8.328 8.328 8.081 0.247 RESID 196 (T): N 112.710 112.710 112.434 0.276 RESID 196 (T): HA 4.334 4.334 3.890 0.444 RESID 196 (T): CA 61.471 61.471 63.199 -1.728 RESID 196 (T): CB 69.894 69.894 67.935 1.959 RESID 196 (T): H 7.998 7.998 8.183 -0.185 RESID 197 (D): N 122.862 122.862 119.042 3.820 RESID 197 (D): HA 4.609 4.609 4.217 0.392 RESID 197 (D): CA 54.262 54.262 55.267 -1.005 RESID 197 (D): CB 41.135 41.135 40.378 0.757 RESID 197 (D): H 8.404 8.404 7.998 0.406 RESID 198 (T): N 114.709 114.709 112.640 2.069 RESID 198 (T): HA 4.400 4.400 4.252 0.148 RESID 198 (T): CA 61.223 61.223 62.859 -1.636 RESID 198 (T): CB 70.490 70.490 69.246 1.244 RESID 198 (T): H 7.895 7.895 7.978 -0.083 RESID 199 (T): N 122.785 122.785 120.497 2.288 RESID 199 (T): HA 3.961 3.961 4.179 -0.218 RESID 199 (T): CA 63.286 63.286 63.878 -0.592 RESID 199 (T): CB 68.958 68.958 68.843 0.115 RESID 199 (T): H 8.354 8.354 8.153 0.201 RESID 200 (I): N 127.902 127.902 129.598 -1.696 RESID 200 (I): HA 3.807 3.807 4.157 -0.350 RESID 200 (I): CA 60.965 60.965 61.477 -0.512 RESID 200 (I): CB 35.860 35.860 35.748 0.112 RESID 200 (I): H 9.362 9.362 9.125 0.237 RESID 201 (T): N 130.379 130.379 123.218 7.161 RESID 201 (T): HA 3.521 3.521 4.021 -0.500 RESID 201 (T): CA 66.637 66.637 67.409 -0.771 RESID 201 (T): CB 67.411 67.411 68.460 -1.049 RESID 201 (T): H 7.834 7.834 8.145 -0.311 RESID 202 (L): N 120.049 120.049 117.683 2.366 RESID 202 (L): HA 3.715 3.715 4.148 -0.433 RESID 202 (L): CA 58.387 58.387 58.310 0.076 RESID 202 (L): CB 43.148 43.148 41.165 1.983 RESID 202 (L): H 8.913 8.913 8.401 0.512 RESID 203 (N): N 117.390 117.390 118.677 -1.287 RESID 203 (N): HA 4.594 4.594 4.920 -0.326 RESID 203 (N): CA 54.520 54.520 55.063 -0.543 RESID 203 (N): CB 37.246 37.246 38.247 -1.001 RESID 203 (N): H 6.926 6.926 8.120 -1.194 RESID 204 (V): N 123.434 123.434 122.514 0.920 RESID 204 (V): HA 4.242 4.242 4.109 0.133 RESID 204 (V): CA 66.236 66.236 66.270 -0.034 RESID 204 (V): CB 31.605 31.605 31.441 0.164 RESID 204 (V): H 7.660 7.660 7.722 -0.062 RESID 205 (L): N 117.301 117.301 120.503 -3.202 RESID 205 (L): HA 3.945 3.945 3.872 0.073 RESID 205 (L): CA 58.408 58.408 58.422 -0.014 RESID 205 (L): CB 42.918 42.918 40.990 1.928 RESID 205 (L): H 8.573 8.573 8.808 -0.235 RESID 206 (A): N 120.290 120.290 122.077 -1.787 RESID 206 (A): HA 4.012 4.012 4.202 -0.190 RESID 206 (A): CA 56.195 56.195 55.430 0.765 RESID 206 (A): CB 17.911 17.911 18.307 -0.396 RESID 206 (A): H 8.188 8.188 8.388 -0.200 RESID 207 (W): N 121.219 121.219 120.871 0.348 RESID 207 (W): HA 4.110 4.110 4.174 -0.064 RESID 207 (W): CA 61.224 61.224 61.880 -0.656 RESID 207 (W): CB 28.712 28.712 29.407 -0.695 RESID 207 (W): H 8.406 8.406 8.380 0.026 RESID 208 (L): HA 3.517 3.517 3.659 -0.142 RESID 208 (L): CA 57.897 57.897 57.969 -0.072 RESID 208 (L): CB 40.880 40.880 41.323 -0.443 RESID 208 (L): H 8.620 8.620 8.815 -0.195 RESID 209 (Y): N 117.656 117.656 119.186 -1.530 RESID 209 (Y): HA 3.956 3.956 4.115 -0.159 RESID 209 (Y): CA 64.704 64.704 61.668 3.036 RESID 209 (Y): CB 38.793 38.793 37.480 1.313 RESID 209 (Y): H 8.368 8.368 8.551 -0.183 RESID 210 (A): N 122.658 122.658 121.419 1.239 RESID 210 (A): HA 3.837 3.837 3.850 -0.013 RESID 210 (A): CA 55.036 55.036 54.957 0.079 RESID 210 (A): CB 17.311 17.311 17.741 -0.430 RESID 210 (A): H 8.461 8.461 8.497 -0.036 RESID 211 (A): N 123.868 123.868 121.760 2.108 RESID 211 (A): HA 3.761 3.761 3.725 0.036 RESID 211 (A): CA 55.551 55.551 54.837 0.714 RESID 211 (A): CB 17.992 17.992 18.082 -0.090 RESID 211 (A): H 8.564 8.564 7.878 0.686 RESID 212 (V): N 119.783 119.783 118.960 0.823 RESID 212 (V): HA 3.487 3.487 3.510 -0.023 RESID 212 (V): CA 66.576 66.576 66.353 0.223 RESID 212 (V): CB 31.575 31.575 31.785 -0.210 RESID 212 (V): H 8.008 8.008 8.039 -0.031 RESID 213 (I): N 124.428 124.428 117.181 7.247 RESID 213 (I): HA 3.559 3.559 3.706 -0.147 RESID 213 (I): CA 65.526 65.526 64.350 1.177 RESID 213 (I): CB 37.902 37.902 37.882 0.020 RESID 213 (I): H 8.576 8.576 8.148 0.428 RESID 214 (N): N 116.563 116.563 115.583 0.980 RESID 214 (N): HA 4.565 4.565 4.548 0.017 RESID 214 (N): CA 54.579 54.579 55.117 -0.538 RESID 214 (N): CB 40.340 40.340 40.262 0.078 RESID 214 (N): H 7.714 7.714 8.057 -0.343 RESID 215 (G): N 107.004 107.004 106.006 0.998 RESID 215 (G): CA 45.683 45.683 45.022 0.661 RESID 215 (G): H 7.861 7.861 8.386 -0.525 RESID 216 (D): N 125.780 125.780 124.455 1.325 RESID 216 (D): HA 5.019 5.019 4.625 0.394 RESID 216 (D): CA 53.643 53.643 54.842 -1.199 RESID 216 (D): CB 41.561 41.561 40.037 1.524 RESID 216 (D): H 8.560 8.560 7.877 0.683 RESID 217 (R): N 115.297 115.297 120.360 -5.063 RESID 217 (R): HA 3.711 3.711 3.243 0.468 RESID 217 (R): CA 54.520 54.520 55.087 -0.566 RESID 217 (R): CB 32.116 32.116 30.877 1.239 RESID 217 (R): H 7.984 7.984 7.323 0.661 RESID 218 (W): N 119.754 119.754 120.409 -0.655 RESID 218 (W): HA 4.120 4.120 4.316 -0.196 RESID 218 (W): CA 58.387 58.387 58.222 0.165 RESID 218 (W): CB 28.372 28.372 28.516 -0.144 RESID 218 (W): H 7.368 7.368 7.282 0.086 RESID 219 (F): HA 3.919 3.919 4.590 -0.671 RESID 219 (F): CA 55.315 55.315 56.598 -1.283 RESID 219 (F): CB 37.277 37.277 37.125 0.152 RESID 220 (L): N 122.632 122.632 121.406 1.226 RESID 220 (L): HA 3.931 3.931 4.009 -0.078 RESID 220 (L): CA 55.315 55.315 55.481 -0.166 RESID 220 (L): CB 40.790 40.790 41.675 -0.885 RESID 220 (L): H 6.447 6.447 7.095 -0.648 RESID 221 (N): N 119.503 119.503 122.035 -2.532 RESID 221 (N): HA 4.709 4.709 4.660 0.049 RESID 221 (N): CA 52.026 52.026 52.090 -0.064 RESID 221 (N): CB 40.598 40.598 41.196 -0.598 RESID 221 (N): H 8.105 8.105 8.356 -0.251 RESID 222 (R): N 116.408 116.408 119.122 -2.714 RESID 222 (R): HA 4.293 4.293 4.593 -0.300 RESID 222 (R): CA 55.600 55.600 55.584 0.015 RESID 222 (R): CB 28.997 28.997 30.084 -1.087 RESID 222 (R): H 8.099 8.099 8.128 -0.029 RESID 223 (F): N 120.398 120.398 119.980 0.418 RESID 223 (F): HA 4.813 4.813 4.526 0.287 RESID 223 (F): CA 56.081 56.081 57.284 -1.203 RESID 223 (F): CB 40.085 40.085 38.400 1.685 RESID 223 (F): H 7.842 7.842 7.410 0.432 RESID 224 (T): N 112.040 112.040 113.655 -1.615 RESID 224 (T): HA 4.653 4.653 4.031 0.622 RESID 224 (T): CA 60.708 60.708 63.351 -2.643 RESID 224 (T): CB 71.000 71.000 67.079 3.921 RESID 224 (T): H 8.231 8.231 8.209 0.022 RESID 225 (T): N 116.627 116.627 116.522 0.105 RESID 225 (T): HA 4.925 4.925 4.158 0.767 RESID 225 (T): CA 59.677 59.677 62.488 -2.811 RESID 225 (T): CB 69.989 69.989 69.990 -0.001 RESID 225 (T): H 8.107 8.107 7.903 0.204 RESID 226 (T): N 111.263 111.263 116.524 -5.261 RESID 226 (T): HA 4.727 4.727 4.391 0.336 RESID 226 (T): CA 59.740 59.740 61.465 -1.725 RESID 226 (T): CB 72.052 72.052 69.984 2.068 RESID 226 (T): H 8.481 8.481 8.248 0.233 RESID 227 (L): N 123.989 123.989 124.536 -0.547 RESID 227 (L): HA 3.986 3.986 4.148 -0.162 RESID 227 (L): CA 58.903 58.903 58.387 0.516 RESID 227 (L): CB 41.561 41.561 42.030 -0.469 RESID 227 (L): H 9.259 9.259 8.785 0.474 RESID 228 (N): N 115.183 115.183 117.047 -1.864 RESID 228 (N): HA 4.435 4.435 4.414 0.021 RESID 228 (N): CA 56.961 56.961 57.329 -0.368 RESID 228 (N): CB 38.497 38.497 38.171 0.326 RESID 228 (N): H 8.598 8.598 8.499 0.099 RESID 229 (D): N 118.746 118.746 120.370 -1.624 RESID 229 (D): HA 4.367 4.367 4.425 -0.058 RESID 229 (D): CA 57.387 57.387 57.302 0.085 RESID 229 (D): CB 40.625 40.625 40.935 -0.310 RESID 229 (D): H 7.847 7.847 7.938 -0.091 RESID 230 (F): N 120.193 120.193 120.916 -0.723 RESID 230 (F): HA 3.808 3.808 4.091 -0.283 RESID 230 (F): CA 62.747 62.747 61.863 0.884 RESID 230 (F): CB 38.753 38.753 39.185 -0.433 RESID 230 (F): H 8.547 8.547 8.383 0.164 RESID 231 (N): N 118.852 118.852 118.294 0.558 RESID 231 (N): HA 4.472 4.472 4.253 0.219 RESID 231 (N): CA 55.344 55.344 56.129 -0.785 RESID 231 (N): CB 37.391 37.391 38.077 -0.686 RESID 231 (N): H 8.727 8.727 8.516 0.211 RESID 232 (L): N 120.221 120.221 120.698 -0.477 RESID 232 (L): HA 4.065 4.065 3.947 0.118 RESID 232 (L): CA 58.152 58.152 58.309 -0.157 RESID 232 (L): CB 42.071 42.071 41.857 0.214 RESID 232 (L): H 7.516 7.516 8.392 -0.876 RESID 233 (V): N 119.649 119.649 119.021 0.628 RESID 233 (V): HA 3.604 3.604 3.557 0.047 RESID 233 (V): CA 65.864 65.864 66.376 -0.512 RESID 233 (V): CB 31.575 31.575 31.013 0.562 RESID 233 (V): H 6.987 6.987 7.965 -0.978 RESID 234 (A): N 122.056 122.056 122.369 -0.313 RESID 234 (A): HA 3.451 3.451 3.813 -0.362 RESID 234 (A): CA 55.741 55.741 55.123 0.618 RESID 234 (A): CB 16.971 16.971 18.054 -1.083 RESID 234 (A): H 8.480 8.480 8.153 0.327 RESID 235 (M): N 114.180 114.180 117.958 -3.778 RESID 235 (M): HA 4.272 4.272 4.095 0.177 RESID 235 (M): CA 59.003 59.003 58.929 0.074 RESID 235 (M): CB 32.967 32.967 32.562 0.404 RESID 235 (M): H 7.950 7.950 8.280 -0.330 RESID 236 (K): N 120.217 120.217 120.233 -0.016 RESID 236 (K): HA 3.945 3.945 3.861 0.084 RESID 236 (K): CA 58.378 58.378 58.682 -0.304 RESID 236 (K): CB 31.833 31.833 32.360 -0.527 RESID 236 (K): H 7.378 7.378 8.014 -0.636 RESID 237 (Y): N 115.853 115.853 115.371 0.482 RESID 237 (Y): HA 4.462 4.462 4.646 -0.184 RESID 237 (Y): CA 58.293 58.293 56.688 1.605 RESID 237 (Y): CB 38.668 38.668 37.966 0.702 RESID 237 (Y): H 7.392 7.392 7.357 0.035 RESID 238 (N): N 115.965 115.965 116.325 -0.360 RESID 238 (N): HA 4.403 4.403 4.387 0.016 RESID 238 (N): CA 54.834 54.834 54.497 0.337 RESID 238 (N): CB 36.881 36.881 37.595 -0.714 RESID 238 (N): H 7.914 7.914 7.707 0.207 RESID 239 (Y): N 120.379 120.379 118.147 2.232 RESID 239 (Y): HA 4.675 4.675 4.654 0.021 RESID 239 (Y): CA 57.387 57.387 57.849 -0.462 RESID 239 (Y): CB 37.788 37.788 39.085 -1.297 RESID 239 (Y): H 8.341 8.341 8.275 0.066 RESID 240 (E): N 122.559 122.559 122.876 -0.317 RESID 240 (E): HA 4.317 4.317 4.300 0.017 RESID 240 (E): CA 54.579 54.579 55.719 -1.140 RESID 240 (E): CB 30.802 30.802 29.618 1.184 RESID 240 (E): H 8.114 8.114 8.690 -0.576 RESID 241 (P): HA 4.314 4.314 4.430 -0.116 RESID 241 (P): CA 62.973 62.973 62.751 0.222 RESID 241 (P): CB 31.917 31.917 32.557 -0.640 RESID 242 (L): N 124.468 124.468 120.273 4.195 RESID 242 (L): HA 5.200 5.200 4.755 0.445 RESID 242 (L): CA 53.747 53.747 53.806 -0.059 RESID 242 (L): CB 45.560 45.560 46.396 -0.836 RESID 242 (L): H 9.650 9.650 9.215 0.435 RESID 243 (T): N 116.700 116.700 113.259 3.441 RESID 243 (T): HA 4.664 4.664 4.885 -0.221 RESID 243 (T): CA 59.429 59.429 59.988 -0.559 RESID 243 (T): CB 71.851 71.851 71.617 0.234 RESID 243 (T): H 9.279 9.279 8.582 0.697 RESID 244 (Q): N 119.764 119.764 121.174 -1.410 RESID 244 (Q): HA 3.827 3.827 4.008 -0.181 RESID 244 (Q): CA 58.130 58.130 59.428 -1.298 RESID 244 (Q): CB 27.777 27.777 28.306 -0.529 RESID 244 (Q): H 8.959 8.959 9.015 -0.056 RESID 245 (D): N 117.059 117.059 118.415 -1.356 RESID 245 (D): HA 4.325 4.325 4.361 -0.036 RESID 245 (D): CA 57.301 57.301 57.027 0.274 RESID 245 (D): CB 40.029 40.029 40.551 -0.522 RESID 245 (D): H 7.838 7.838 8.759 -0.921 RESID 246 (H): N 119.076 119.076 118.844 0.232 RESID 246 (H): HA 4.296 4.296 4.497 -0.201 RESID 246 (H): CA 58.645 58.645 59.117 -0.472 RESID 246 (H): CB 32.864 32.864 30.113 2.751 RESID 246 (H): H 7.333 7.333 7.464 -0.131 RESID 247 (V): N 118.215 118.215 120.373 -2.158 RESID 247 (V): HA 3.400 3.400 3.664 -0.264 RESID 247 (V): CA 67.257 67.257 66.754 0.503 RESID 247 (V): CB 31.010 31.010 31.272 -0.262 RESID 247 (V): H 7.565 7.565 8.502 -0.937 RESID 248 (D): N 119.651 119.651 119.853 -0.202 RESID 248 (D): HA 4.358 4.358 4.373 -0.015 RESID 248 (D): CA 57.557 57.557 57.316 0.241 RESID 248 (D): CB 40.027 40.027 41.022 -0.994 RESID 248 (D): H 8.142 8.142 8.183 -0.041 RESID 249 (I): N 123.545 123.545 118.270 5.275 RESID 249 (I): HA 3.756 3.756 3.849 -0.093 RESID 249 (I): CA 64.832 64.832 64.069 0.763 RESID 249 (I): CB 37.817 37.817 38.102 -0.285 RESID 249 (I): H 8.017 8.017 7.410 0.607 RESID 250 (L): N 117.125 117.125 117.961 -0.836 RESID 250 (L): HA 4.094 4.094 4.235 -0.141 RESID 250 (L): CA 55.004 55.004 55.474 -0.470 RESID 250 (L): CB 42.662 42.662 41.909 0.753 RESID 250 (L): H 7.217 7.217 7.727 -0.510 RESID 251 (G): N 108.388 108.388 108.812 -0.424 RESID 251 (G): CA 48.708 48.708 48.400 0.308 RESID 251 (G): H 7.794 7.794 7.889 -0.095 RESID 252 (P): HA 4.243 4.243 4.199 0.044 RESID 252 (P): CA 66.036 66.036 65.202 0.834 RESID 252 (P): CB 32.172 32.172 31.304 0.868 RESID 253 (L): N 117.852 117.852 117.633 0.219 RESID 253 (L): HA 3.866 3.866 3.788 0.078 RESID 253 (L): CA 57.301 57.301 57.323 -0.022 RESID 253 (L): CB 40.539 40.539 40.838 -0.299 RESID 253 (L): H 7.344 7.344 7.436 -0.092 RESID 254 (S): N 117.191 117.191 115.892 1.299 RESID 254 (S): HA 4.154 4.154 4.220 -0.066 RESID 254 (S): CA 60.705 60.705 61.447 -0.742 RESID 254 (S): CB 63.286 63.286 62.697 0.589 RESID 254 (S): H 7.883 7.883 7.782 0.101 RESID 255 (A): N 123.895 123.895 124.126 -0.231 RESID 255 (A): HA 4.078 4.078 4.127 -0.049 RESID 255 (A): CA 54.749 54.749 54.621 0.128 RESID 255 (A): CB 17.992 17.992 18.192 -0.200 RESID 255 (A): H 8.592 8.592 7.869 0.723 RESID 256 (Q): N 116.528 116.528 114.035 2.493 RESID 256 (Q): HA 4.011 4.011 4.112 -0.101 RESID 256 (Q): CA 58.634 58.634 57.765 0.869 RESID 256 (Q): CB 28.939 28.939 29.034 -0.095 RESID 256 (Q): H 7.744 7.744 7.974 -0.230 RESID 257 (T): N 103.056 103.056 107.020 -3.964 RESID 257 (T): HA 4.277 4.277 4.503 -0.226 RESID 257 (T): CA 62.236 62.236 61.553 0.683 RESID 257 (T): CB 72.277 72.277 71.696 0.581 RESID 257 (T): H 7.401 7.401 7.496 -0.095 RESID 258 (G): N 111.697 111.697 111.268 0.429 RESID 258 (G): CA 45.900 45.900 45.592 0.308 RESID 258 (G): H 8.113 8.113 8.412 -0.299 RESID 259 (I): N 120.078 120.078 123.043 -2.965 RESID 259 (I): HA 4.451 4.451 4.352 0.099 RESID 259 (I): CA 58.903 58.903 58.569 0.334 RESID 259 (I): CB 38.497 38.497 36.288 2.209 RESID 259 (I): H 7.598 7.598 7.529 0.069 RESID 260 (A): N 107.454 107.454 131.242 -23.788 RESID 260 (A): HA 4.178 4.178 4.252 -0.074 RESID 260 (A): CA 52.622 52.622 52.488 0.134 RESID 260 (A): CB 18.417 18.417 19.723 -1.306 RESID 260 (A): H 9.477 9.477 8.743 0.734 RESID 261 (V): N 124.569 124.569 122.876 1.693 RESID 261 (V): HA 4.095 4.095 3.819 0.276 RESID 261 (V): CA 66.637 66.637 65.647 0.990 RESID 261 (V): CB 31.575 31.575 31.900 -0.325 RESID 261 (V): H 8.927 8.927 8.806 0.121 RESID 262 (L): N 117.285 117.285 118.435 -1.150 RESID 262 (L): HA 3.827 3.827 3.990 -0.163 RESID 262 (L): CA 58.067 58.067 57.073 0.994 RESID 262 (L): CB 39.774 39.774 40.891 -1.117 RESID 262 (L): H 8.949 8.949 8.036 0.913 RESID 263 (D): N 120.854 120.854 120.996 -0.142 RESID 263 (D): HA 4.639 4.639 4.477 0.162 RESID 263 (D): CA 57.131 57.131 57.118 0.013 RESID 263 (D): CB 39.178 39.178 40.589 -1.411 RESID 263 (D): H 7.011 7.011 8.027 -1.016 RESID 264 (M): N 124.661 124.661 121.182 3.479 RESID 264 (M): HA 4.343 4.343 4.111 0.232 RESID 264 (M): CA 57.131 57.131 57.840 -0.709 RESID 264 (M): CB 31.172 31.172 31.799 -0.627 RESID 264 (M): H 8.025 8.025 8.182 -0.157 RESID 265 (C): N 117.740 117.740 118.202 -0.462 RESID 265 (C): HA 3.534 3.534 3.681 -0.147 RESID 265 (C): CA 64.317 64.317 63.606 0.711 RESID 265 (C): CB 25.564 25.564 25.945 -0.381 RESID 265 (C): H 8.703 8.703 8.503 0.200 RESID 266 (A): N 123.346 123.346 122.524 0.822 RESID 266 (A): HA 3.884 3.884 4.073 -0.189 RESID 266 (A): CA 55.174 55.174 55.308 -0.134 RESID 266 (A): CB 17.911 17.911 18.059 -0.148 RESID 266 (A): H 7.745 7.745 7.774 -0.029 RESID 267 (A): N 122.668 122.668 122.182 0.486 RESID 267 (A): HA 4.236 4.236 4.136 0.100 RESID 267 (A): CA 54.778 54.778 55.029 -0.251 RESID 267 (A): CB 18.247 18.247 18.593 -0.346 RESID 267 (A): H 7.513 7.513 8.335 -0.822 RESID 268 (L): N 119.844 119.844 120.358 -0.514 RESID 268 (L): HA 3.924 3.924 3.950 -0.026 RESID 268 (L): CA 57.613 57.613 57.661 -0.048 RESID 268 (L): CB 40.681 40.681 41.397 -0.716 RESID 268 (L): H 8.304 8.304 8.408 -0.104 RESID 269 (K): N 119.140 119.140 119.769 -0.629 RESID 269 (K): HA 3.629 3.629 3.898 -0.269 RESID 269 (K): CA 60.279 60.279 60.266 0.013 RESID 269 (K): CB 33.052 33.052 32.466 0.586 RESID 269 (K): H 8.881 8.881 8.599 0.282 RESID 270 (E): N 116.647 116.647 119.146 -2.499 RESID 270 (E): HA 4.085 4.085 4.168 -0.083 RESID 270 (E): CA 58.903 58.903 58.622 0.281 RESID 270 (E): CB 29.223 29.223 29.496 -0.273 RESID 270 (E): H 7.107 7.107 8.089 -0.982 RESID 271 (L): N 120.657 120.657 121.160 -0.503 RESID 271 (L): HA 3.992 3.992 4.016 -0.024 RESID 271 (L): CA 57.872 57.872 57.960 -0.088 RESID 271 (L): CB 42.326 42.326 41.722 0.604 RESID 271 (L): H 7.757 7.757 8.360 -0.603 RESID 272 (L): N 119.651 119.651 119.319 0.332 RESID 272 (L): HA 3.535 3.535 3.501 0.034 RESID 272 (L): CA 57.356 57.356 57.243 0.113 RESID 272 (L): CB 40.880 40.880 41.294 -0.414 RESID 272 (L): H 8.336 8.336 8.445 -0.109 RESID 273 (Q): N 113.087 113.087 114.852 -1.765 RESID 273 (Q): HA 4.099 4.099 3.994 0.105 RESID 273 (Q): CA 58.387 58.387 58.044 0.343 RESID 273 (Q): CB 30.159 30.159 29.380 0.779 RESID 273 (Q): H 7.422 7.422 7.728 -0.306 RESID 274 (N): N 113.925 113.925 114.188 -0.263 RESID 274 (N): HA 4.921 4.921 4.819 0.102 RESID 274 (N): CA 53.747 53.747 52.962 0.785 RESID 274 (N): CB 40.625 40.625 42.016 -1.391 RESID 274 (N): H 8.388 8.388 7.740 0.648 RESID 275 (G): N 109.040 109.040 109.699 -0.659 RESID 275 (G): CA 44.709 44.709 44.996 -0.287 RESID 275 (G): H 7.698 7.698 8.251 -0.553 RESID 276 (M): N 115.183 115.183 119.621 -4.438 RESID 276 (M): HA 4.434 4.434 4.678 -0.244 RESID 276 (M): CA 56.791 56.791 55.414 1.377 RESID 276 (M): CB 33.637 33.637 32.801 0.836 RESID 276 (M): H 8.599 8.599 8.734 -0.135 RESID 277 (N): N 118.020 118.020 119.532 -1.512 RESID 277 (N): HA 4.301 4.301 4.494 -0.193 RESID 277 (N): CA 53.983 53.983 55.539 -1.556 RESID 277 (N): CB 37.987 37.987 38.099 -0.112 RESID 277 (N): H 9.033 9.033 8.478 0.555 RESID 278 (G): N 104.906 104.906 105.343 -0.437 RESID 278 (G): CA 45.645 45.645 44.998 0.647 RESID 278 (G): H 8.538 8.538 8.491 0.047 RESID 279 (R): N 120.056 120.056 119.199 0.857 RESID 279 (R): HA 4.237 4.237 4.624 -0.387 RESID 279 (R): CA 55.344 55.344 53.477 1.867 RESID 279 (R): CB 31.491 31.491 33.394 -1.903 RESID 279 (R): H 7.257 7.257 7.961 -0.704 RESID 280 (T): N 106.223 106.223 111.394 -5.171 RESID 280 (T): HA 5.028 5.028 5.348 -0.320 RESID 280 (T): CA 59.684 59.684 61.045 -1.361 RESID 280 (T): CB 72.787 72.787 71.936 0.852 RESID 280 (T): H 7.726 7.726 8.266 -0.540 RESID 281 (I): N 121.214 121.214 121.629 -0.415 RESID 281 (I): HA 4.301 4.301 4.836 -0.535 RESID 281 (I): CA 62.066 62.066 60.616 1.450 RESID 281 (I): CB 40.539 40.539 41.325 -0.785 RESID 281 (I): H 8.761 8.761 9.078 -0.317 RESID 282 (L): N 128.347 128.347 125.913 2.434 RESID 282 (L): HA 3.850 3.850 3.924 -0.074 RESID 282 (L): CA 55.344 55.344 55.813 -0.469 RESID 282 (L): CB 40.539 40.539 39.539 1.000 RESID 282 (L): H 9.905 9.905 9.638 0.267 RESID 283 (G): N 103.322 103.322 103.340 -0.018 RESID 283 (G): CA 45.645 45.645 44.810 0.835 RESID 283 (G): H 8.937 8.937 8.584 0.353 RESID 284 (S): N 116.619 116.619 115.515 1.104 RESID 284 (S): HA 4.950 4.950 4.972 -0.022 RESID 284 (S): CA 56.961 56.961 55.953 1.008 RESID 284 (S): CB 65.044 65.044 64.684 0.360 RESID 284 (S): H 8.612 8.612 8.029 0.583 RESID 285 (T): N 114.513 114.513 117.239 -2.726 RESID 285 (T): HA 4.598 4.598 4.667 -0.069 RESID 285 (T): CA 61.739 61.739 62.743 -1.004 RESID 285 (T): CB 69.214 69.214 68.947 0.267 RESID 285 (T): H 8.601 8.601 8.734 -0.133 RESID 286 (I): N 117.511 117.511 116.832 0.679 RESID 286 (I): HA 4.496 4.496 4.732 -0.236 RESID 286 (I): CA 59.173 59.173 59.914 -0.741 RESID 286 (I): CB 41.887 41.887 41.069 0.819 RESID 286 (I): H 7.931 7.931 7.486 0.445 RESID 287 (L): N 121.101 121.101 116.625 4.476 RESID 287 (L): HA 4.157 4.157 4.283 -0.126 RESID 287 (L): CA 54.520 54.520 53.380 1.140 RESID 287 (L): CB 40.083 40.083 44.386 -4.303 RESID 287 (L): H 8.025 8.025 7.920 0.105 RESID 288 (E): HA 3.720 3.720 4.301 -0.581 RESID 288 (E): CA 55.770 55.770 54.556 1.214 RESID 288 (E): CB 29.904 29.904 32.716 -2.812 RESID 289 (D): N 121.287 121.287 117.002 4.285 RESID 289 (D): HA 4.513 4.513 4.678 -0.165 RESID 289 (D): CA 52.281 52.281 53.455 -1.174 RESID 289 (D): CB 42.922 42.922 40.983 1.939 RESID 289 (D): H 8.014 8.014 8.585 -0.571 RESID 290 (E): N 118.245 118.245 118.959 -0.714 RESID 290 (E): HA 3.904 3.904 4.118 -0.214 RESID 290 (E): CA 57.614 57.614 58.092 -0.478 RESID 290 (E): CB 30.499 30.499 29.544 0.955 RESID 290 (E): H 7.432 7.432 8.765 -1.333 RESID 291 (F): N 120.606 120.606 118.672 1.934 RESID 291 (F): HA 4.838 4.838 4.687 0.151 RESID 291 (F): CA 56.536 56.536 57.012 -0.476 RESID 291 (F): CB 39.774 39.774 38.488 1.286 RESID 291 (F): H 8.835 8.835 7.863 0.972 RESID 292 (T): N 111.349 111.349 118.758 -7.409 RESID 292 (T): HA 4.670 4.670 4.521 0.149 RESID 292 (T): CA 59.344 59.344 60.395 -1.052 RESID 292 (T): CB 69.299 69.299 69.449 -0.150 RESID 292 (T): H 8.757 8.757 8.023 0.734 RESID 293 (P): HA 3.988 3.988 4.344 -0.356 RESID 293 (P): CA 65.606 65.606 64.938 0.668 RESID 293 (P): CB 31.321 31.321 31.411 -0.090 RESID 294 (F): N 114.627 114.627 113.535 1.092 RESID 294 (F): HA 4.201 4.201 4.383 -0.182 RESID 294 (F): CA 59.676 59.676 57.654 2.022 RESID 294 (F): CB 38.582 38.582 37.357 1.225 RESID 294 (F): H 7.310 7.310 7.468 -0.158 RESID 295 (D): N 120.210 120.210 118.795 1.415 RESID 295 (D): HA 4.404 4.404 4.931 -0.527 RESID 295 (D): CA 57.098 57.098 54.699 2.399 RESID 295 (D): CB 41.475 41.475 42.054 -0.579 RESID 295 (D): H 7.837 7.837 7.850 -0.013 RESID 296 (V): N 119.070 119.070 118.191 0.879 RESID 296 (V): HA 3.602 3.602 4.119 -0.517 RESID 296 (V): CA 66.491 66.491 63.690 2.801 RESID 296 (V): CB 31.605 31.605 33.061 -1.456 RESID 296 (V): H 7.945 7.945 7.938 0.007 RESID 297 (V): N 119.540 119.540 119.191 0.349 RESID 297 (V): HA 3.601 3.601 3.711 -0.110 RESID 297 (V): CA 66.379 66.379 65.492 0.887 RESID 297 (V): CB 31.605 31.605 31.491 0.114 RESID 297 (V): H 8.109 8.109 8.294 -0.185 RESID 298 (R): N 119.680 119.680 116.910 2.770 RESID 298 (R): HA 4.010 4.010 4.216 -0.206 RESID 298 (R): CA 58.634 58.634 56.783 1.851 RESID 298 (R): CB 30.028 30.028 30.063 -0.035 RESID 298 (R): H 7.710 7.710 8.149 -0.439 RESID 299 (Q): N 117.786 117.786 117.000 0.786 RESID 299 (Q): HA 4.158 4.158 4.350 -0.192 RESID 299 (Q): CA 57.557 57.557 55.148 2.409 RESID 299 (Q): CB 29.308 29.308 30.344 -1.036 RESID 299 (Q): H 8.033 8.033 7.536 0.497 RESID 300 (C): N 115.786 115.786 120.595 -4.809 RESID 300 (C): HA 4.470 4.470 4.372 0.098 RESID 300 (C): CA 59.934 59.934 58.534 1.400 RESID 300 (C): CB 28.293 28.293 29.420 -1.127 RESID 300 (C): H 8.071 8.071 8.540 -0.469 RESID 301 (S): N 116.258 116.258 113.772 2.486 RESID 301 (S): HA 4.407 4.407 4.667 -0.260 RESID 301 (S): CA 59.485 59.485 57.831 1.654 RESID 301 (S): CB 63.286 63.286 64.670 -1.384 RESID 301 (S): H 7.883 7.883 7.734 0.149 RESID 302 (G): N 110.709 110.709 108.174 2.535 RESID 302 (G): CA 45.239 45.239 46.165 -0.926 RESID 302 (G): H 8.355 8.355 8.551 -0.196 RESID 303 (V): N 119.189 119.189 112.413 6.776 RESID 303 (V): HA 4.057 4.057 4.647 -0.590 RESID 303 (V): CA 62.236 62.236 62.578 -0.342 RESID 303 (V): CB 32.626 32.626 33.021 -0.395 RESID 303 (V): H 7.710 7.710 7.522 0.188 RESID 304 (T): N 118.009 118.009 119.777 -1.768 RESID 304 (T): HA 4.279 4.279 4.281 -0.002 RESID 304 (T): CA 61.556 61.556 62.745 -1.189 RESID 304 (T): CB 69.894 69.894 67.414 2.480 RESID 304 (T): H 8.109 8.109 7.758 0.351 RESID 305 (F): N 123.287 123.287 121.624 1.663 RESID 305 (F): HA 4.605 4.605 4.354 0.251 RESID 305 (F): CA 57.727 57.727 59.829 -2.102 RESID 305 (F): CB 39.859 39.859 39.518 0.341 RESID 305 (F): H 8.298 8.298 7.710 0.588 N HA C CA CB H RESID 189 (Q): 3.412 0.184 ----- -2.939 0.623 -0.152 RESID 190 (T): 1.821 0.166 ----- -2.534 1.406 0.225 RESID 191 (A): 3.402 0.013 ----- 0.296 0.273 0.253 RESID 192 (Q): 4.678 0.247 ----- -0.779 4.176 0.655 RESID 193 (A): 4.008 0.209 ----- -1.757 0.605 0.079 RESID 194 (A): 4.006 0.172 ----- 0.473 0.497 0.084 RESID 195 (G): 1.700 ----- ----- -0.352 ----- 0.247 RESID 196 (T): 0.276 0.444 ----- -1.728 1.959 -0.185 RESID 197 (D): 3.820 0.392 ----- -1.005 0.757 0.406 RESID 198 (T): 2.069 0.148 ----- -1.636 1.244 -0.083 RESID 199 (T): 2.288 -0.218 ----- -0.592 0.115 0.201 RESID 200 (I): -1.696 -0.350 ----- -0.512 0.112 0.237 RESID 201 (T): 7.161 -0.500 ----- -0.771 -1.049 -0.311 RESID 202 (L): 2.366 -0.433 ----- 0.076 1.983 0.512 RESID 203 (N): -1.287 -0.326 ----- -0.543 -1.001 -1.194 RESID 204 (V): 0.920 0.133 ----- -0.034 0.164 -0.062 RESID 205 (L): -3.202 0.073 ----- -0.014 1.928 -0.235 RESID 206 (A): -1.787 -0.190 ----- 0.765 -0.396 -0.200 RESID 207 (W): 0.348 -0.064 ----- -0.656 -0.695 0.026 RESID 208 (L): ----- -0.142 ----- -0.072 -0.443 -0.195 RESID 209 (Y): -1.530 -0.159 ----- 3.036 1.313 -0.183 RESID 210 (A): 1.239 -0.013 ----- 0.079 -0.430 -0.036 RESID 211 (A): 2.108 0.036 ----- 0.714 -0.090 0.686 RESID 212 (V): 0.823 -0.023 ----- 0.223 -0.210 -0.031 RESID 213 (I): 7.247 -0.147 ----- 1.177 0.020 0.428 RESID 214 (N): 0.980 0.017 ----- -0.538 0.078 -0.343 RESID 215 (G): 0.998 ----- ----- 0.661 ----- -0.525 RESID 216 (D): 1.325 0.394 ----- -1.199 1.524 0.683 RESID 217 (R): -5.063 0.468 ----- -0.566 1.239 0.661 RESID 218 (W): -0.655 -0.196 ----- 0.165 -0.144 0.086 RESID 219 (F): ----- -0.671 ----- -1.283 0.152 ----- RESID 220 (L): 1.226 -0.078 ----- -0.166 -0.885 -0.648 RESID 221 (N): -2.532 0.049 ----- -0.064 -0.598 -0.251 RESID 222 (R): -2.714 -0.300 ----- 0.015 -1.087 -0.029 RESID 223 (F): 0.418 0.287 ----- -1.203 1.685 0.432 RESID 224 (T): -1.615 0.622 ----- -2.643 3.921 0.022 RESID 225 (T): 0.105 0.767 ----- -2.811 -0.001 0.204 RESID 226 (T): -5.261 0.336 ----- -1.725 2.068 0.233 RESID 227 (L): -0.547 -0.162 ----- 0.516 -0.469 0.474 RESID 228 (N): -1.864 0.021 ----- -0.368 0.326 0.099 RESID 229 (D): -1.624 -0.058 ----- 0.085 -0.310 -0.091 RESID 230 (F): -0.723 -0.283 ----- 0.884 -0.433 0.164 RESID 231 (N): 0.558 0.219 ----- -0.785 -0.686 0.211 RESID 232 (L): -0.477 0.118 ----- -0.157 0.214 -0.876 RESID 233 (V): 0.628 0.047 ----- -0.512 0.562 -0.978 RESID 234 (A): -0.313 -0.362 ----- 0.618 -1.083 0.327 RESID 235 (M): -3.778 0.177 ----- 0.074 0.404 -0.330 RESID 236 (K): -0.016 0.084 ----- -0.304 -0.527 -0.636 RESID 237 (Y): 0.482 -0.184 ----- 1.605 0.702 0.035 RESID 238 (N): -0.360 0.016 ----- 0.337 -0.714 0.207 RESID 239 (Y): 2.232 0.021 ----- -0.462 -1.297 0.066 RESID 240 (E): -0.317 0.017 ----- -1.140 1.184 -0.576 RESID 241 (P): ----- -0.116 ----- 0.222 -0.640 ----- RESID 242 (L): 4.195 0.445 ----- -0.059 -0.836 0.435 RESID 243 (T): 3.441 -0.221 ----- -0.559 0.234 0.697 RESID 244 (Q): -1.410 -0.181 ----- -1.298 -0.529 -0.056 RESID 245 (D): -1.356 -0.036 ----- 0.274 -0.522 -0.921 RESID 246 (H): 0.232 -0.201 ----- -0.472 2.751 -0.131 RESID 247 (V): -2.158 -0.264 ----- 0.503 -0.262 -0.937 RESID 248 (D): -0.202 -0.015 ----- 0.241 -0.994 -0.041 RESID 249 (I): 5.275 -0.093 ----- 0.763 -0.285 0.607 RESID 250 (L): -0.836 -0.141 ----- -0.470 0.753 -0.510 RESID 251 (G): -0.424 ----- ----- 0.308 ----- -0.095 RESID 252 (P): ----- 0.044 ----- 0.834 0.868 ----- RESID 253 (L): 0.219 0.078 ----- -0.022 -0.299 -0.092 RESID 254 (S): 1.299 -0.066 ----- -0.742 0.589 0.101 RESID 255 (A): -0.231 -0.049 ----- 0.128 -0.200 0.723 RESID 256 (Q): 2.493 -0.101 ----- 0.869 -0.095 -0.230 RESID 257 (T): -3.964 -0.226 ----- 0.683 0.581 -0.095 RESID 258 (G): 0.429 ----- ----- 0.308 ----- -0.299 RESID 259 (I): -2.965 0.099 ----- 0.334 2.209 0.069 RESID 260 (A): -23.788 -0.074 ----- 0.134 -1.306 0.734 RESID 261 (V): 1.693 0.276 ----- 0.990 -0.325 0.121 RESID 262 (L): -1.150 -0.163 ----- 0.994 -1.117 0.913 RESID 263 (D): -0.142 0.162 ----- 0.013 -1.411 -1.016 RESID 264 (M): 3.479 0.232 ----- -0.709 -0.627 -0.157 RESID 265 (C): -0.462 -0.147 ----- 0.711 -0.381 0.200 RESID 266 (A): 0.822 -0.189 ----- -0.134 -0.148 -0.029 RESID 267 (A): 0.486 0.100 ----- -0.251 -0.346 -0.822 RESID 268 (L): -0.514 -0.026 ----- -0.048 -0.716 -0.104 RESID 269 (K): -0.629 -0.269 ----- 0.013 0.586 0.282 RESID 270 (E): -2.499 -0.083 ----- 0.281 -0.273 -0.982 RESID 271 (L): -0.503 -0.024 ----- -0.088 0.604 -0.603 RESID 272 (L): 0.332 0.034 ----- 0.113 -0.414 -0.109 RESID 273 (Q): -1.765 0.105 ----- 0.343 0.779 -0.306 RESID 274 (N): -0.263 0.102 ----- 0.785 -1.391 0.648 RESID 275 (G): -0.659 ----- ----- -0.287 ----- -0.553 RESID 276 (M): -4.438 -0.244 ----- 1.377 0.836 -0.135 RESID 277 (N): -1.512 -0.193 ----- -1.556 -0.112 0.555 RESID 278 (G): -0.437 ----- ----- 0.647 ----- 0.047 RESID 279 (R): 0.857 -0.387 ----- 1.867 -1.903 -0.704 RESID 280 (T): -5.171 -0.320 ----- -1.361 0.852 -0.540 RESID 281 (I): -0.415 -0.535 ----- 1.450 -0.785 -0.317 RESID 282 (L): 2.434 -0.074 ----- -0.469 1.000 0.267 RESID 283 (G): -0.018 ----- ----- 0.835 ----- 0.353 RESID 284 (S): 1.104 -0.022 ----- 1.008 0.360 0.583 RESID 285 (T): -2.726 -0.069 ----- -1.004 0.267 -0.133 RESID 286 (I): 0.679 -0.236 ----- -0.741 0.819 0.445 RESID 287 (L): 4.476 -0.126 ----- 1.140 -4.303 0.105 RESID 288 (E): ----- -0.581 ----- 1.214 -2.812 ----- RESID 289 (D): 4.285 -0.165 ----- -1.174 1.939 -0.571 RESID 290 (E): -0.714 -0.214 ----- -0.478 0.955 -1.333 RESID 291 (F): 1.934 0.151 ----- -0.476 1.286 0.972 RESID 292 (T): -7.409 0.149 ----- -1.052 -0.150 0.734 RESID 293 (P): ----- -0.356 ----- 0.668 -0.090 ----- RESID 294 (F): 1.092 -0.182 ----- 2.022 1.225 -0.158 RESID 295 (D): 1.415 -0.527 ----- 2.399 -0.579 -0.013 RESID 296 (V): 0.879 -0.517 ----- 2.801 -1.456 0.007 RESID 297 (V): 0.349 -0.110 ----- 0.887 0.114 -0.185 RESID 298 (R): 2.770 -0.206 ----- 1.851 -0.035 -0.439 RESID 299 (Q): 0.786 -0.192 ----- 2.409 -1.036 0.497 RESID 300 (C): -4.809 0.098 ----- 1.400 -1.127 -0.469 RESID 301 (S): 2.486 -0.260 ----- 1.654 -1.384 0.149 RESID 302 (G): 2.535 ----- ----- -0.926 ----- -0.196 RESID 303 (V): 6.776 -0.590 ----- -0.342 -0.395 0.188 RESID 304 (T): -1.768 -0.002 ----- -1.189 2.480 0.351 RESID 305 (F): 1.663 0.251 ----- -2.102 0.341 0.588 DATA CS_STAT_INFO N RMS: 3.413 ppm Count: 112 Average Difference: -0.091 +/- 3.427 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 125 Average Difference: 0.011 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.126 ppm Count: 118 Average Difference: 0.047 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 1.195 ppm Count: 110 Average Difference: -0.110 +/- 1.196 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 113 Average Difference: 0.021 +/- 0.469 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 188 (R): N 121.886 121.886 119.293 2.593 RESID 188 (R): HA 4.242 4.242 4.475 -0.233 RESID 188 (R): CA 56.487 56.487 55.660 0.827 RESID 188 (R): CB 30.857 30.857 29.869 0.988 RESID 188 (R): H 8.475 8.475 8.366 0.109 RESID 189 (Q): N 121.336 121.336 117.875 3.461 RESID 189 (Q): HA 4.302 4.302 4.115 0.187 RESID 189 (Q): CA 56.366 56.366 56.607 -0.241 RESID 189 (Q): CB 29.254 29.254 27.415 1.839 RESID 189 (Q): H 8.553 8.553 8.255 0.298 RESID 190 (T): N 115.273 115.273 111.606 3.667 RESID 190 (T): HA 4.275 4.275 4.258 0.017 RESID 190 (T): CA 62.066 62.066 63.363 -1.297 RESID 190 (T): CB 69.894 69.894 67.416 2.478 RESID 190 (T): H 8.123 8.123 8.352 -0.229 RESID 191 (A): N 126.029 126.029 125.196 0.833 RESID 191 (A): HA 4.247 4.247 4.386 -0.139 RESID 191 (A): CA 52.537 52.537 52.079 0.458 RESID 191 (A): CB 19.183 19.183 20.953 -1.770 RESID 191 (A): H 8.284 8.284 7.743 0.541 RESID 192 (Q): N 119.614 119.614 116.667 2.947 RESID 192 (Q): HA 4.217 4.217 3.922 0.295 RESID 192 (Q): CA 55.685 55.685 56.406 -0.721 RESID 192 (Q): CB 29.513 29.513 26.814 2.699 RESID 192 (Q): H 8.287 8.287 8.116 0.171 RESID 193 (A): N 125.571 125.571 120.354 5.217 RESID 193 (A): HA 4.246 4.246 3.900 0.346 RESID 193 (A): CA 52.537 52.537 53.596 -1.059 RESID 193 (A): CB 19.268 19.268 18.632 0.636 RESID 193 (A): H 8.271 8.271 8.312 -0.041 RESID 194 (A): N 123.461 123.461 117.587 5.874 RESID 194 (A): HA 4.250 4.250 5.060 -0.810 RESID 194 (A): CA 52.593 52.593 50.725 1.868 RESID 194 (A): CB 19.324 19.324 20.946 -1.622 RESID 194 (A): H 8.275 8.275 7.403 0.872 RESID 195 (G): N 108.312 108.312 111.957 -3.645 RESID 195 (G): CA 45.219 45.219 46.276 -1.057 RESID 195 (G): H 8.328 8.328 9.604 -1.276 RESID 196 (T): N 112.710 112.710 111.501 1.209 RESID 196 (T): HA 4.334 4.334 4.145 0.189 RESID 196 (T): CA 61.471 61.471 64.094 -2.623 RESID 196 (T): CB 69.894 69.894 68.019 1.875 RESID 196 (T): H 7.998 7.998 8.064 -0.066 RESID 197 (D): N 122.862 122.862 125.031 -2.169 RESID 197 (D): HA 4.609 4.609 4.558 0.051 RESID 197 (D): CA 54.262 54.262 54.668 -0.406 RESID 197 (D): CB 41.135 41.135 40.374 0.761 RESID 197 (D): H 8.404 8.404 8.106 0.298 RESID 198 (T): N 114.709 114.709 117.655 -2.946 RESID 198 (T): HA 4.400 4.400 4.124 0.276 RESID 198 (T): CA 61.223 61.223 62.062 -0.839 RESID 198 (T): CB 70.490 70.490 67.993 2.497 RESID 198 (T): H 7.895 7.895 8.242 -0.347 RESID 199 (T): N 122.785 122.785 121.034 1.751 RESID 199 (T): HA 3.961 3.961 3.781 0.180 RESID 199 (T): CA 63.286 63.286 64.224 -0.938 RESID 199 (T): CB 68.958 68.958 68.075 0.883 RESID 199 (T): H 8.354 8.354 7.995 0.359 RESID 200 (I): N 127.902 127.902 129.527 -1.625 RESID 200 (I): HA 3.807 3.807 3.996 -0.189 RESID 200 (I): CA 60.965 60.965 61.938 -0.973 RESID 200 (I): CB 35.860 35.860 35.700 0.160 RESID 200 (I): H 9.362 9.362 9.289 0.073 RESID 201 (T): N 130.379 130.379 124.075 6.304 RESID 201 (T): HA 3.521 3.521 4.052 -0.531 RESID 201 (T): CA 66.637 66.637 66.855 -0.218 RESID 201 (T): CB 67.411 67.411 68.596 -1.185 RESID 201 (T): H 7.834 7.834 8.422 -0.588 RESID 202 (L): N 120.049 120.049 121.653 -1.604 RESID 202 (L): HA 3.715 3.715 4.113 -0.398 RESID 202 (L): CA 58.387 58.387 58.573 -0.186 RESID 202 (L): CB 43.148 43.148 41.668 1.480 RESID 202 (L): H 8.913 8.913 8.244 0.669 RESID 203 (N): N 117.390 117.390 117.931 -0.541 RESID 203 (N): HA 4.594 4.594 4.782 -0.188 RESID 203 (N): CA 54.520 54.520 55.455 -0.935 RESID 203 (N): CB 37.246 37.246 38.162 -0.916 RESID 203 (N): H 6.926 6.926 8.017 -1.091 RESID 204 (V): N 123.434 123.434 121.999 1.435 RESID 204 (V): HA 4.242 4.242 4.047 0.195 RESID 204 (V): CA 66.236 66.236 66.567 -0.331 RESID 204 (V): CB 31.605 31.605 31.326 0.279 RESID 204 (V): H 7.660 7.660 8.397 -0.737 RESID 205 (L): N 117.301 117.301 119.840 -2.539 RESID 205 (L): HA 3.945 3.945 3.964 -0.019 RESID 205 (L): CA 58.408 58.408 58.145 0.263 RESID 205 (L): CB 42.918 42.918 41.118 1.800 RESID 205 (L): H 8.573 8.573 8.643 -0.070 RESID 206 (A): N 120.290 120.290 122.531 -2.241 RESID 206 (A): HA 4.012 4.012 4.296 -0.284 RESID 206 (A): CA 56.195 56.195 55.234 0.961 RESID 206 (A): CB 17.911 17.911 18.339 -0.428 RESID 206 (A): H 8.188 8.188 7.823 0.365 RESID 207 (W): N 121.219 121.219 121.319 -0.100 RESID 207 (W): HA 4.110 4.110 4.208 -0.098 RESID 207 (W): CA 61.224 61.224 62.603 -1.379 RESID 207 (W): CB 28.712 28.712 29.479 -0.767 RESID 207 (W): H 8.406 8.406 8.662 -0.256 RESID 208 (L): HA 3.517 3.517 3.685 -0.168 RESID 208 (L): CA 57.897 57.897 57.953 -0.056 RESID 208 (L): CB 40.880 40.880 41.380 -0.500 RESID 208 (L): H 8.620 8.620 8.688 -0.068 RESID 209 (Y): N 117.656 117.656 119.222 -1.566 RESID 209 (Y): HA 3.956 3.956 4.126 -0.170 RESID 209 (Y): CA 64.704 64.704 61.561 3.143 RESID 209 (Y): CB 38.793 38.793 37.498 1.295 RESID 209 (Y): H 8.368 8.368 8.353 0.015 RESID 210 (A): N 122.658 122.658 121.404 1.254 RESID 210 (A): HA 3.837 3.837 3.806 0.031 RESID 210 (A): CA 55.036 55.036 54.852 0.184 RESID 210 (A): CB 17.311 17.311 17.846 -0.535 RESID 210 (A): H 8.461 8.461 8.531 -0.070 RESID 211 (A): N 123.868 123.868 121.414 2.454 RESID 211 (A): HA 3.761 3.761 3.746 0.015 RESID 211 (A): CA 55.551 55.551 54.772 0.779 RESID 211 (A): CB 17.992 17.992 18.284 -0.292 RESID 211 (A): H 8.564 8.564 7.814 0.750 RESID 212 (V): N 119.783 119.783 118.815 0.968 RESID 212 (V): HA 3.487 3.487 3.646 -0.159 RESID 212 (V): CA 66.576 66.576 66.355 0.221 RESID 212 (V): CB 31.575 31.575 31.165 0.410 RESID 212 (V): H 8.008 8.008 8.054 -0.046 RESID 213 (I): N 124.428 124.428 118.002 6.426 RESID 213 (I): HA 3.559 3.559 3.736 -0.177 RESID 213 (I): CA 65.526 65.526 64.296 1.230 RESID 213 (I): CB 37.902 37.902 37.858 0.045 RESID 213 (I): H 8.576 8.576 8.254 0.322 RESID 214 (N): N 116.563 116.563 116.161 0.402 RESID 214 (N): HA 4.565 4.565 4.606 -0.041 RESID 214 (N): CA 54.579 54.579 54.793 -0.214 RESID 214 (N): CB 40.340 40.340 40.413 -0.073 RESID 214 (N): H 7.714 7.714 7.951 -0.237 RESID 215 (G): N 107.004 107.004 106.409 0.595 RESID 215 (G): CA 45.683 45.683 45.008 0.675 RESID 215 (G): H 7.861 7.861 8.379 -0.518 RESID 216 (D): N 125.780 125.780 124.494 1.286 RESID 216 (D): HA 5.019 5.019 4.620 0.399 RESID 216 (D): CA 53.643 53.643 55.308 -1.665 RESID 216 (D): CB 41.561 41.561 39.806 1.756 RESID 216 (D): H 8.560 8.560 7.869 0.691 RESID 217 (R): N 115.297 115.297 120.796 -5.499 RESID 217 (R): HA 3.711 3.711 3.459 0.252 RESID 217 (R): CA 54.520 54.520 55.049 -0.529 RESID 217 (R): CB 32.116 32.116 30.958 1.158 RESID 217 (R): H 7.984 7.984 7.544 0.440 RESID 218 (W): N 119.754 119.754 119.804 -0.050 RESID 218 (W): HA 4.120 4.120 4.318 -0.198 RESID 218 (W): CA 58.387 58.387 57.440 0.947 RESID 218 (W): CB 28.372 28.372 28.482 -0.110 RESID 218 (W): H 7.368 7.368 7.523 -0.155 RESID 219 (F): HA 3.919 3.919 4.653 -0.734 RESID 219 (F): CA 55.315 55.315 55.282 0.033 RESID 219 (F): CB 37.277 37.277 37.783 -0.506 RESID 220 (L): N 122.632 122.632 123.699 -1.067 RESID 220 (L): HA 3.931 3.931 4.097 -0.166 RESID 220 (L): CA 55.315 55.315 54.517 0.798 RESID 220 (L): CB 40.790 40.790 40.148 0.642 RESID 220 (L): H 6.447 6.447 7.030 -0.583 RESID 221 (N): N 119.503 119.503 125.420 -5.917 RESID 221 (N): HA 4.709 4.709 4.513 0.196 RESID 221 (N): CA 52.026 52.026 52.812 -0.786 RESID 221 (N): CB 40.598 40.598 39.008 1.589 RESID 221 (N): H 8.105 8.105 8.065 0.040 RESID 222 (R): N 116.408 116.408 117.581 -1.173 RESID 222 (R): HA 4.293 4.293 4.348 -0.055 RESID 222 (R): CA 55.600 55.600 55.513 0.087 RESID 222 (R): CB 28.997 28.997 31.027 -2.030 RESID 222 (R): H 8.099 8.099 7.450 0.649 RESID 223 (F): N 120.398 120.398 119.587 0.811 RESID 223 (F): HA 4.813 4.813 4.764 0.049 RESID 223 (F): CA 56.081 56.081 55.999 0.082 RESID 223 (F): CB 40.085 40.085 40.388 -0.303 RESID 223 (F): H 7.842 7.842 7.967 -0.125 RESID 224 (T): N 112.040 112.040 121.840 -9.800 RESID 224 (T): HA 4.653 4.653 4.257 0.396 RESID 224 (T): CA 60.708 60.708 63.588 -2.880 RESID 224 (T): CB 71.000 71.000 69.436 1.564 RESID 224 (T): H 8.231 8.231 8.619 -0.388 RESID 225 (T): N 116.627 116.627 121.215 -4.588 RESID 225 (T): HA 4.925 4.925 4.536 0.389 RESID 225 (T): CA 59.677 59.677 60.569 -0.892 RESID 225 (T): CB 69.989 69.989 70.407 -0.418 RESID 225 (T): H 8.107 8.107 8.348 -0.241 RESID 226 (T): N 111.263 111.263 116.300 -5.037 RESID 226 (T): HA 4.727 4.727 4.370 0.357 RESID 226 (T): CA 59.740 59.740 61.884 -2.144 RESID 226 (T): CB 72.052 72.052 70.128 1.924 RESID 226 (T): H 8.481 8.481 8.365 0.116 RESID 227 (L): N 123.989 123.989 125.958 -1.969 RESID 227 (L): HA 3.986 3.986 4.229 -0.243 RESID 227 (L): CA 58.903 58.903 58.587 0.316 RESID 227 (L): CB 41.561 41.561 42.208 -0.647 RESID 227 (L): H 9.259 9.259 8.797 0.462 RESID 228 (N): N 115.183 115.183 116.962 -1.779 RESID 228 (N): HA 4.435 4.435 4.393 0.042 RESID 228 (N): CA 56.961 56.961 57.141 -0.180 RESID 228 (N): CB 38.497 38.497 38.140 0.357 RESID 228 (N): H 8.598 8.598 8.442 0.156 RESID 229 (D): N 118.746 118.746 120.167 -1.421 RESID 229 (D): HA 4.367 4.367 4.481 -0.114 RESID 229 (D): CA 57.387 57.387 56.736 0.651 RESID 229 (D): CB 40.625 40.625 40.814 -0.189 RESID 229 (D): H 7.847 7.847 7.931 -0.084 RESID 230 (F): N 120.193 120.193 121.333 -1.140 RESID 230 (F): HA 3.808 3.808 4.118 -0.310 RESID 230 (F): CA 62.747 62.747 60.799 1.948 RESID 230 (F): CB 38.753 38.753 38.971 -0.218 RESID 230 (F): H 8.547 8.547 8.241 0.306 RESID 231 (N): N 118.852 118.852 118.209 0.643 RESID 231 (N): HA 4.472 4.472 4.178 0.294 RESID 231 (N): CA 55.344 55.344 55.983 -0.639 RESID 231 (N): CB 37.391 37.391 37.949 -0.558 RESID 231 (N): H 8.727 8.727 8.491 0.236 RESID 232 (L): N 120.221 120.221 120.823 -0.602 RESID 232 (L): HA 4.065 4.065 3.987 0.078 RESID 232 (L): CA 58.152 58.152 58.165 -0.013 RESID 232 (L): CB 42.071 42.071 41.790 0.281 RESID 232 (L): H 7.516 7.516 8.203 -0.687 RESID 233 (V): N 119.649 119.649 118.498 1.151 RESID 233 (V): HA 3.604 3.604 3.683 -0.079 RESID 233 (V): CA 65.864 65.864 65.620 0.244 RESID 233 (V): CB 31.575 31.575 30.970 0.605 RESID 233 (V): H 6.987 6.987 8.080 -1.093 RESID 234 (A): N 122.056 122.056 122.695 -0.639 RESID 234 (A): HA 3.451 3.451 3.913 -0.462 RESID 234 (A): CA 55.741 55.741 55.182 0.559 RESID 234 (A): CB 16.971 16.971 18.145 -1.174 RESID 234 (A): H 8.480 8.480 8.280 0.200 RESID 235 (M): N 114.180 114.180 117.936 -3.756 RESID 235 (M): HA 4.272 4.272 4.109 0.163 RESID 235 (M): CA 59.003 59.003 58.937 0.066 RESID 235 (M): CB 32.967 32.967 32.652 0.315 RESID 235 (M): H 7.950 7.950 8.176 -0.226 RESID 236 (K): N 120.217 120.217 120.237 -0.020 RESID 236 (K): HA 3.945 3.945 3.894 0.051 RESID 236 (K): CA 58.378 58.378 58.707 -0.329 RESID 236 (K): CB 31.833 31.833 32.445 -0.612 RESID 236 (K): H 7.378 7.378 8.153 -0.775 RESID 237 (Y): N 115.853 115.853 114.691 1.162 RESID 237 (Y): HA 4.462 4.462 4.654 -0.192 RESID 237 (Y): CA 58.293 58.293 56.857 1.436 RESID 237 (Y): CB 38.668 38.668 38.406 0.262 RESID 237 (Y): H 7.392 7.392 7.387 0.005 RESID 238 (N): N 115.965 115.965 117.610 -1.645 RESID 238 (N): HA 4.403 4.403 4.448 -0.045 RESID 238 (N): CA 54.834 54.834 54.359 0.475 RESID 238 (N): CB 36.881 36.881 37.394 -0.513 RESID 238 (N): H 7.914 7.914 7.769 0.145 RESID 239 (Y): N 120.379 120.379 116.871 3.508 RESID 239 (Y): HA 4.675 4.675 5.026 -0.351 RESID 239 (Y): CA 57.387 57.387 56.033 1.354 RESID 239 (Y): CB 37.788 37.788 42.158 -4.370 RESID 239 (Y): H 8.341 8.341 8.164 0.177 RESID 240 (E): N 122.559 122.559 121.963 0.596 RESID 240 (E): HA 4.317 4.317 4.288 0.029 RESID 240 (E): CA 54.579 54.579 55.261 -0.682 RESID 240 (E): CB 30.802 30.802 29.731 1.071 RESID 240 (E): H 8.114 8.114 8.541 -0.427 RESID 241 (P): HA 4.314 4.314 4.181 0.133 RESID 241 (P): CA 62.973 62.973 62.688 0.285 RESID 241 (P): CB 31.917 31.917 31.591 0.326 RESID 242 (L): N 124.468 124.468 126.860 -2.392 RESID 242 (L): HA 5.200 5.200 4.466 0.734 RESID 242 (L): CA 53.747 53.747 55.048 -1.301 RESID 242 (L): CB 45.560 45.560 43.964 1.596 RESID 242 (L): H 9.650 9.650 8.572 1.078 RESID 243 (T): N 116.700 116.700 113.973 2.727 RESID 243 (T): HA 4.664 4.664 4.632 0.032 RESID 243 (T): CA 59.429 59.429 59.895 -0.466 RESID 243 (T): CB 71.851 71.851 71.869 -0.018 RESID 243 (T): H 9.279 9.279 8.406 0.873 RESID 244 (Q): N 119.764 119.764 120.982 -1.218 RESID 244 (Q): HA 3.827 3.827 4.086 -0.259 RESID 244 (Q): CA 58.130 58.130 59.629 -1.499 RESID 244 (Q): CB 27.777 27.777 27.878 -0.101 RESID 244 (Q): H 8.959 8.959 8.870 0.089 RESID 245 (D): N 117.059 117.059 116.268 0.791 RESID 245 (D): HA 4.325 4.325 4.252 0.073 RESID 245 (D): CA 57.301 57.301 57.193 0.108 RESID 245 (D): CB 40.029 40.029 39.471 0.558 RESID 245 (D): H 7.838 7.838 8.885 -1.047 RESID 246 (H): N 119.076 119.076 119.514 -0.438 RESID 246 (H): HA 4.296 4.296 4.427 -0.131 RESID 246 (H): CA 58.645 58.645 58.243 0.402 RESID 246 (H): CB 32.864 32.864 29.947 2.917 RESID 246 (H): H 7.333 7.333 7.379 -0.046 RESID 247 (V): N 118.215 118.215 119.021 -0.806 RESID 247 (V): HA 3.400 3.400 3.786 -0.386 RESID 247 (V): CA 67.257 67.257 66.128 1.129 RESID 247 (V): CB 31.010 31.010 31.480 -0.469 RESID 247 (V): H 7.565 7.565 8.115 -0.550 RESID 248 (D): N 119.651 119.651 120.820 -1.169 RESID 248 (D): HA 4.358 4.358 4.403 -0.045 RESID 248 (D): CA 57.557 57.557 57.407 0.150 RESID 248 (D): CB 40.027 40.027 40.812 -0.785 RESID 248 (D): H 8.142 8.142 8.126 0.016 RESID 249 (I): N 123.545 123.545 119.606 3.939 RESID 249 (I): HA 3.756 3.756 3.694 0.062 RESID 249 (I): CA 64.832 64.832 64.091 0.741 RESID 249 (I): CB 37.817 37.817 37.877 -0.060 RESID 249 (I): H 8.017 8.017 7.454 0.563 RESID 250 (L): N 117.125 117.125 117.186 -0.061 RESID 250 (L): HA 4.094 4.094 4.350 -0.256 RESID 250 (L): CA 55.004 55.004 54.606 0.398 RESID 250 (L): CB 42.662 42.662 41.497 1.165 RESID 250 (L): H 7.217 7.217 7.863 -0.646 RESID 251 (G): N 108.388 108.388 109.651 -1.263 RESID 251 (G): CA 48.708 48.708 48.531 0.177 RESID 251 (G): H 7.794 7.794 8.411 -0.617 RESID 252 (P): HA 4.243 4.243 4.116 0.127 RESID 252 (P): CA 66.036 66.036 65.393 0.643 RESID 252 (P): CB 32.172 32.172 31.272 0.900 RESID 253 (L): N 117.852 117.852 116.376 1.476 RESID 253 (L): HA 3.866 3.866 3.801 0.065 RESID 253 (L): CA 57.301 57.301 57.044 0.257 RESID 253 (L): CB 40.539 40.539 41.257 -0.718 RESID 253 (L): H 7.344 7.344 6.988 0.356 RESID 254 (S): N 117.191 117.191 116.040 1.151 RESID 254 (S): HA 4.154 4.154 4.164 -0.010 RESID 254 (S): CA 60.705 60.705 61.362 -0.657 RESID 254 (S): CB 63.286 63.286 62.768 0.518 RESID 254 (S): H 7.883 7.883 8.111 -0.228 RESID 255 (A): N 123.895 123.895 123.245 0.650 RESID 255 (A): HA 4.078 4.078 4.126 -0.048 RESID 255 (A): CA 54.749 54.749 54.539 0.210 RESID 255 (A): CB 17.992 17.992 18.247 -0.255 RESID 255 (A): H 8.592 8.592 7.670 0.922 RESID 256 (Q): N 116.528 116.528 114.444 2.084 RESID 256 (Q): HA 4.011 4.011 4.318 -0.307 RESID 256 (Q): CA 58.634 58.634 57.217 1.417 RESID 256 (Q): CB 28.939 28.939 28.934 0.005 RESID 256 (Q): H 7.744 7.744 7.598 0.146 RESID 257 (T): N 103.056 103.056 107.588 -4.532 RESID 257 (T): HA 4.277 4.277 4.602 -0.325 RESID 257 (T): CA 62.236 62.236 61.679 0.556 RESID 257 (T): CB 72.277 72.277 71.815 0.462 RESID 257 (T): H 7.401 7.401 7.785 -0.384 RESID 258 (G): N 111.697 111.697 111.585 0.112 RESID 258 (G): CA 45.900 45.900 46.033 -0.133 RESID 258 (G): H 8.113 8.113 8.174 -0.061 RESID 259 (I): N 120.078 120.078 124.866 -4.788 RESID 259 (I): HA 4.451 4.451 4.053 0.398 RESID 259 (I): CA 58.903 58.903 59.535 -0.632 RESID 259 (I): CB 38.497 38.497 35.630 2.868 RESID 259 (I): H 7.598 7.598 7.534 0.064 RESID 260 (A): N 107.454 107.454 132.329 -24.875 RESID 260 (A): HA 4.178 4.178 4.231 -0.053 RESID 260 (A): CA 52.622 52.622 52.410 0.212 RESID 260 (A): CB 18.417 18.417 19.494 -1.077 RESID 260 (A): H 9.477 9.477 8.353 1.124 RESID 261 (V): N 124.569 124.569 122.730 1.839 RESID 261 (V): HA 4.095 4.095 3.919 0.176 RESID 261 (V): CA 66.637 66.637 65.928 0.709 RESID 261 (V): CB 31.575 31.575 31.489 0.086 RESID 261 (V): H 8.927 8.927 8.752 0.175 RESID 262 (L): N 117.285 117.285 119.398 -2.113 RESID 262 (L): HA 3.827 3.827 3.957 -0.130 RESID 262 (L): CA 58.067 58.067 57.523 0.544 RESID 262 (L): CB 39.774 39.774 41.102 -1.328 RESID 262 (L): H 8.949 8.949 8.076 0.873 RESID 263 (D): N 120.854 120.854 120.530 0.324 RESID 263 (D): HA 4.639 4.639 4.583 0.056 RESID 263 (D): CA 57.131 57.131 57.690 -0.559 RESID 263 (D): CB 39.178 39.178 40.704 -1.526 RESID 263 (D): H 7.011 7.011 7.956 -0.945 RESID 264 (M): N 124.661 124.661 120.854 3.807 RESID 264 (M): HA 4.343 4.343 4.080 0.263 RESID 264 (M): CA 57.131 57.131 57.913 -0.782 RESID 264 (M): CB 31.172 31.172 31.940 -0.768 RESID 264 (M): H 8.025 8.025 7.854 0.171 RESID 265 (C): N 117.740 117.740 117.645 0.095 RESID 265 (C): HA 3.534 3.534 3.375 0.159 RESID 265 (C): CA 64.317 64.317 63.424 0.893 RESID 265 (C): CB 25.564 25.564 26.509 -0.945 RESID 265 (C): H 8.703 8.703 8.441 0.262 RESID 266 (A): N 123.346 123.346 121.637 1.709 RESID 266 (A): HA 3.884 3.884 3.926 -0.042 RESID 266 (A): CA 55.174 55.174 54.657 0.517 RESID 266 (A): CB 17.911 17.911 18.042 -0.131 RESID 266 (A): H 7.745 7.745 7.616 0.129 RESID 267 (A): N 122.668 122.668 122.572 0.096 RESID 267 (A): HA 4.236 4.236 4.105 0.131 RESID 267 (A): CA 54.778 54.778 54.896 -0.118 RESID 267 (A): CB 18.247 18.247 18.590 -0.343 RESID 267 (A): H 7.513 7.513 8.251 -0.738 RESID 268 (L): N 119.844 119.844 120.624 -0.780 RESID 268 (L): HA 3.924 3.924 3.919 0.005 RESID 268 (L): CA 57.613 57.613 57.717 -0.103 RESID 268 (L): CB 40.681 40.681 41.395 -0.714 RESID 268 (L): H 8.304 8.304 8.435 -0.131 RESID 269 (K): N 119.140 119.140 118.521 0.619 RESID 269 (K): HA 3.629 3.629 3.973 -0.344 RESID 269 (K): CA 60.279 60.279 59.637 0.642 RESID 269 (K): CB 33.052 33.052 32.352 0.700 RESID 269 (K): H 8.881 8.881 8.056 0.825 RESID 270 (E): N 116.647 116.647 118.395 -1.748 RESID 270 (E): HA 4.085 4.085 4.207 -0.122 RESID 270 (E): CA 58.903 58.903 58.582 0.321 RESID 270 (E): CB 29.223 29.223 29.945 -0.722 RESID 270 (E): H 7.107 7.107 7.836 -0.729 RESID 271 (L): N 120.657 120.657 120.656 0.001 RESID 271 (L): HA 3.992 3.992 4.061 -0.069 RESID 271 (L): CA 57.872 57.872 57.673 0.199 RESID 271 (L): CB 42.326 42.326 41.756 0.570 RESID 271 (L): H 7.757 7.757 7.934 -0.177 RESID 272 (L): N 119.651 119.651 114.993 4.658 RESID 272 (L): HA 3.535 3.535 3.798 -0.263 RESID 272 (L): CA 57.356 57.356 56.385 0.971 RESID 272 (L): CB 40.880 40.880 41.379 -0.499 RESID 272 (L): H 8.336 8.336 8.214 0.122 RESID 273 (Q): N 113.087 113.087 115.237 -2.150 RESID 273 (Q): HA 4.099 4.099 4.156 -0.057 RESID 273 (Q): CA 58.387 58.387 56.688 1.699 RESID 273 (Q): CB 30.159 30.159 30.968 -0.809 RESID 273 (Q): H 7.422 7.422 7.738 -0.316 RESID 274 (N): N 113.925 113.925 115.814 -1.889 RESID 274 (N): HA 4.921 4.921 4.917 0.004 RESID 274 (N): CA 53.747 53.747 52.887 0.860 RESID 274 (N): CB 40.625 40.625 41.148 -0.523 RESID 274 (N): H 8.388 8.388 8.422 -0.034 RESID 275 (G): N 109.040 109.040 108.882 0.158 RESID 275 (G): CA 44.709 44.709 45.228 -0.519 RESID 275 (G): H 7.698 7.698 7.634 0.064 RESID 276 (M): N 115.183 115.183 117.079 -1.896 RESID 276 (M): HA 4.434 4.434 4.784 -0.350 RESID 276 (M): CA 56.791 56.791 54.065 2.726 RESID 276 (M): CB 33.637 33.637 32.314 1.323 RESID 276 (M): H 8.599 8.599 8.333 0.266 RESID 277 (N): N 118.020 118.020 122.001 -3.981 RESID 277 (N): HA 4.301 4.301 4.494 -0.193 RESID 277 (N): CA 53.983 53.983 54.843 -0.860 RESID 277 (N): CB 37.987 37.987 38.622 -0.635 RESID 277 (N): H 9.033 9.033 8.258 0.775 RESID 278 (G): N 104.906 104.906 110.806 -5.900 RESID 278 (G): CA 45.645 45.645 45.445 0.200 RESID 278 (G): H 8.538 8.538 8.756 -0.218 RESID 279 (R): N 120.056 120.056 118.836 1.220 RESID 279 (R): HA 4.237 4.237 4.736 -0.499 RESID 279 (R): CA 55.344 55.344 54.209 1.135 RESID 279 (R): CB 31.491 31.491 33.191 -1.700 RESID 279 (R): H 7.257 7.257 7.964 -0.707 RESID 280 (T): N 106.223 106.223 111.668 -5.445 RESID 280 (T): HA 5.028 5.028 5.341 -0.314 RESID 280 (T): CA 59.684 59.684 60.706 -1.022 RESID 280 (T): CB 72.787 72.787 71.633 1.154 RESID 280 (T): H 7.726 7.726 8.346 -0.620 RESID 281 (I): N 121.214 121.214 120.270 0.944 RESID 281 (I): HA 4.301 4.301 4.704 -0.403 RESID 281 (I): CA 62.066 62.066 60.709 1.357 RESID 281 (I): CB 40.539 40.539 41.289 -0.750 RESID 281 (I): H 8.761 8.761 9.011 -0.250 RESID 282 (L): N 128.347 128.347 126.325 2.022 RESID 282 (L): HA 3.850 3.850 3.794 0.056 RESID 282 (L): CA 55.344 55.344 56.283 -0.939 RESID 282 (L): CB 40.539 40.539 40.582 -0.043 RESID 282 (L): H 9.905 9.905 9.870 0.035 RESID 283 (G): N 103.322 103.322 104.149 -0.827 RESID 283 (G): CA 45.645 45.645 44.700 0.945 RESID 283 (G): H 8.937 8.937 8.258 0.679 RESID 284 (S): N 116.619 116.619 116.890 -0.271 RESID 284 (S): HA 4.950 4.950 4.937 0.013 RESID 284 (S): CA 56.961 56.961 56.318 0.643 RESID 284 (S): CB 65.044 65.044 64.602 0.442 RESID 284 (S): H 8.612 8.612 8.343 0.269 RESID 285 (T): N 114.513 114.513 117.156 -2.643 RESID 285 (T): HA 4.598 4.598 4.682 -0.084 RESID 285 (T): CA 61.739 61.739 62.180 -0.441 RESID 285 (T): CB 69.214 69.214 68.460 0.754 RESID 285 (T): H 8.601 8.601 8.659 -0.059 RESID 286 (I): N 117.511 117.511 115.675 1.836 RESID 286 (I): HA 4.496 4.496 4.628 -0.132 RESID 286 (I): CA 59.173 59.173 59.187 -0.014 RESID 286 (I): CB 41.887 41.887 40.691 1.196 RESID 286 (I): H 7.931 7.931 7.509 0.422 RESID 287 (L): N 121.101 121.101 116.074 5.027 RESID 287 (L): HA 4.157 4.157 4.090 0.067 RESID 287 (L): CA 54.520 54.520 53.317 1.203 RESID 287 (L): CB 40.083 40.083 44.574 -4.491 RESID 287 (L): H 8.025 8.025 8.029 -0.004 RESID 288 (E): HA 3.720 3.720 4.334 -0.614 RESID 288 (E): CA 55.770 55.770 54.896 0.874 RESID 288 (E): CB 29.904 29.904 32.840 -2.936 RESID 289 (D): N 121.287 121.287 120.208 1.079 RESID 289 (D): HA 4.513 4.513 4.677 -0.164 RESID 289 (D): CA 52.281 52.281 53.739 -1.458 RESID 289 (D): CB 42.922 42.922 40.928 1.994 RESID 289 (D): H 8.014 8.014 8.528 -0.514 RESID 290 (E): N 118.245 118.245 119.048 -0.803 RESID 290 (E): HA 3.904 3.904 4.101 -0.197 RESID 290 (E): CA 57.614 57.614 56.998 0.616 RESID 290 (E): CB 30.499 30.499 29.714 0.785 RESID 290 (E): H 7.432 7.432 8.357 -0.925 RESID 291 (F): N 120.606 120.606 119.961 0.645 RESID 291 (F): HA 4.838 4.838 4.596 0.242 RESID 291 (F): CA 56.536 56.536 56.897 -0.361 RESID 291 (F): CB 39.774 39.774 38.451 1.323 RESID 291 (F): H 8.835 8.835 8.050 0.785 RESID 292 (T): N 111.349 111.349 116.078 -4.729 RESID 292 (T): HA 4.670 4.670 4.585 0.085 RESID 292 (T): CA 59.344 59.344 61.271 -1.927 RESID 292 (T): CB 69.299 69.299 69.771 -0.472 RESID 292 (T): H 8.757 8.757 8.073 0.684 RESID 293 (P): HA 3.988 3.988 4.538 -0.550 RESID 293 (P): CA 65.606 65.606 64.621 0.985 RESID 293 (P): CB 31.321 31.321 31.984 -0.663 RESID 294 (F): N 114.627 114.627 117.680 -3.053 RESID 294 (F): HA 4.201 4.201 4.288 -0.087 RESID 294 (F): CA 59.676 59.676 59.053 0.623 RESID 294 (F): CB 38.582 38.582 38.590 -0.008 RESID 294 (F): H 7.310 7.310 8.276 -0.966 RESID 295 (D): N 120.210 120.210 119.409 0.801 RESID 295 (D): HA 4.404 4.404 4.246 0.158 RESID 295 (D): CA 57.098 57.098 56.469 0.629 RESID 295 (D): CB 41.475 41.475 40.816 0.659 RESID 295 (D): H 7.837 7.837 8.317 -0.480 RESID 296 (V): N 119.070 119.070 118.739 0.331 RESID 296 (V): HA 3.602 3.602 3.876 -0.274 RESID 296 (V): CA 66.491 66.491 65.336 1.155 RESID 296 (V): CB 31.605 31.605 31.405 0.200 RESID 296 (V): H 7.945 7.945 7.874 0.071 RESID 297 (V): N 119.540 119.540 111.516 8.024 RESID 297 (V): HA 3.601 3.601 3.683 -0.082 RESID 297 (V): CA 66.379 66.379 63.273 3.106 RESID 297 (V): CB 31.605 31.605 30.520 1.085 RESID 297 (V): H 8.109 8.109 7.443 0.666 RESID 298 (R): N 119.680 119.680 118.483 1.197 RESID 298 (R): HA 4.010 4.010 3.837 0.172 RESID 298 (R): CA 58.634 58.634 59.672 -1.038 RESID 298 (R): CB 30.028 30.028 28.857 1.171 RESID 298 (R): H 7.710 7.710 8.423 -0.713 RESID 299 (Q): N 117.786 117.786 116.866 0.920 RESID 299 (Q): HA 4.158 4.158 4.454 -0.296 RESID 299 (Q): CA 57.557 57.557 56.438 1.119 RESID 299 (Q): CB 29.308 29.308 29.071 0.237 RESID 299 (Q): H 8.033 8.033 8.446 -0.413 RESID 300 (C): N 115.786 115.786 120.484 -4.698 RESID 300 (C): HA 4.470 4.470 4.566 -0.096 RESID 300 (C): CA 59.934 59.934 60.717 -0.783 RESID 300 (C): CB 28.293 28.293 29.855 -1.562 RESID 300 (C): H 8.071 8.071 7.703 0.368 RESID 301 (S): N 116.258 116.258 116.380 -0.122 RESID 301 (S): HA 4.407 4.407 4.657 -0.250 RESID 301 (S): CA 59.485 59.485 58.200 1.285 RESID 301 (S): CB 63.286 63.286 63.798 -0.512 RESID 301 (S): H 7.883 7.883 8.493 -0.610 RESID 302 (G): N 110.709 110.709 108.304 2.405 RESID 302 (G): CA 45.239 45.239 43.761 1.478 RESID 302 (G): H 8.355 8.355 8.214 0.141 RESID 303 (V): N 119.189 119.189 123.632 -4.443 RESID 303 (V): HA 4.057 4.057 3.823 0.234 RESID 303 (V): CA 62.236 62.236 64.197 -1.960 RESID 303 (V): CB 32.626 32.626 30.668 1.958 RESID 303 (V): H 7.710 7.710 8.402 -0.692 RESID 304 (T): N 118.009 118.009 111.555 6.454 RESID 304 (T): HA 4.279 4.279 4.239 0.040 RESID 304 (T): CA 61.556 61.556 62.210 -0.654 RESID 304 (T): CB 69.894 69.894 69.469 0.425 RESID 304 (T): H 8.109 8.109 7.543 0.566 RESID 305 (F): N 123.287 123.287 121.877 1.410 RESID 305 (F): HA 4.605 4.605 4.495 0.110 RESID 305 (F): CA 57.727 57.727 60.129 -2.402 RESID 305 (F): CB 39.859 39.859 39.481 0.378 RESID 305 (F): H 8.298 8.298 7.706 0.592 N HA C CA CB H RESID 189 (Q): 3.461 0.187 ----- -0.241 1.839 0.298 RESID 190 (T): 3.667 0.017 ----- -1.297 2.478 -0.229 RESID 191 (A): 0.833 -0.139 ----- 0.458 -1.770 0.541 RESID 192 (Q): 2.947 0.295 ----- -0.721 2.699 0.171 RESID 193 (A): 5.217 0.346 ----- -1.059 0.636 -0.041 RESID 194 (A): 5.874 -0.810 ----- 1.868 -1.622 0.872 RESID 195 (G): -3.645 ----- ----- -1.057 ----- -1.276 RESID 196 (T): 1.209 0.189 ----- -2.623 1.875 -0.066 RESID 197 (D): -2.169 0.051 ----- -0.406 0.761 0.298 RESID 198 (T): -2.946 0.276 ----- -0.839 2.497 -0.347 RESID 199 (T): 1.751 0.180 ----- -0.938 0.883 0.359 RESID 200 (I): -1.625 -0.189 ----- -0.973 0.160 0.073 RESID 201 (T): 6.304 -0.531 ----- -0.218 -1.185 -0.588 RESID 202 (L): -1.604 -0.398 ----- -0.186 1.480 0.669 RESID 203 (N): -0.541 -0.188 ----- -0.935 -0.916 -1.091 RESID 204 (V): 1.435 0.195 ----- -0.331 0.279 -0.737 RESID 205 (L): -2.539 -0.019 ----- 0.263 1.800 -0.070 RESID 206 (A): -2.241 -0.284 ----- 0.961 -0.428 0.365 RESID 207 (W): -0.100 -0.098 ----- -1.379 -0.767 -0.256 RESID 208 (L): ----- -0.168 ----- -0.056 -0.500 -0.068 RESID 209 (Y): -1.566 -0.170 ----- 3.143 1.295 0.015 RESID 210 (A): 1.254 0.031 ----- 0.184 -0.535 -0.070 RESID 211 (A): 2.454 0.015 ----- 0.779 -0.292 0.750 RESID 212 (V): 0.968 -0.159 ----- 0.221 0.410 -0.046 RESID 213 (I): 6.426 -0.177 ----- 1.230 0.045 0.322 RESID 214 (N): 0.402 -0.041 ----- -0.214 -0.073 -0.237 RESID 215 (G): 0.595 ----- ----- 0.675 ----- -0.518 RESID 216 (D): 1.286 0.399 ----- -1.665 1.756 0.691 RESID 217 (R): -5.499 0.252 ----- -0.529 1.158 0.440 RESID 218 (W): -0.050 -0.198 ----- 0.947 -0.110 -0.155 RESID 219 (F): ----- -0.734 ----- 0.033 -0.506 ----- RESID 220 (L): -1.067 -0.166 ----- 0.798 0.642 -0.583 RESID 221 (N): -5.917 0.196 ----- -0.786 1.589 0.040 RESID 222 (R): -1.173 -0.055 ----- 0.087 -2.030 0.649 RESID 223 (F): 0.811 0.049 ----- 0.082 -0.303 -0.125 RESID 224 (T): -9.800 0.396 ----- -2.880 1.564 -0.388 RESID 225 (T): -4.588 0.389 ----- -0.892 -0.418 -0.241 RESID 226 (T): -5.037 0.357 ----- -2.144 1.924 0.116 RESID 227 (L): -1.969 -0.243 ----- 0.316 -0.647 0.462 RESID 228 (N): -1.779 0.042 ----- -0.180 0.357 0.156 RESID 229 (D): -1.421 -0.114 ----- 0.651 -0.189 -0.084 RESID 230 (F): -1.140 -0.310 ----- 1.948 -0.218 0.306 RESID 231 (N): 0.643 0.294 ----- -0.639 -0.558 0.236 RESID 232 (L): -0.602 0.078 ----- -0.013 0.281 -0.687 RESID 233 (V): 1.151 -0.079 ----- 0.244 0.605 -1.093 RESID 234 (A): -0.639 -0.462 ----- 0.559 -1.174 0.200 RESID 235 (M): -3.756 0.163 ----- 0.066 0.315 -0.226 RESID 236 (K): -0.020 0.051 ----- -0.329 -0.612 -0.775 RESID 237 (Y): 1.162 -0.192 ----- 1.436 0.262 0.005 RESID 238 (N): -1.645 -0.045 ----- 0.475 -0.513 0.145 RESID 239 (Y): 3.508 -0.351 ----- 1.354 -4.370 0.177 RESID 240 (E): 0.596 0.029 ----- -0.682 1.071 -0.427 RESID 241 (P): ----- 0.133 ----- 0.285 0.326 ----- RESID 242 (L): -2.392 0.734 ----- -1.301 1.596 1.078 RESID 243 (T): 2.727 0.032 ----- -0.466 -0.018 0.873 RESID 244 (Q): -1.218 -0.259 ----- -1.499 -0.101 0.089 RESID 245 (D): 0.791 0.073 ----- 0.108 0.558 -1.047 RESID 246 (H): -0.438 -0.131 ----- 0.402 2.917 -0.046 RESID 247 (V): -0.806 -0.386 ----- 1.129 -0.469 -0.550 RESID 248 (D): -1.169 -0.045 ----- 0.150 -0.785 0.016 RESID 249 (I): 3.939 0.062 ----- 0.741 -0.060 0.563 RESID 250 (L): -0.061 -0.256 ----- 0.398 1.165 -0.646 RESID 251 (G): -1.263 ----- ----- 0.177 ----- -0.617 RESID 252 (P): ----- 0.127 ----- 0.643 0.900 ----- RESID 253 (L): 1.476 0.065 ----- 0.257 -0.718 0.356 RESID 254 (S): 1.151 -0.010 ----- -0.657 0.518 -0.228 RESID 255 (A): 0.650 -0.048 ----- 0.210 -0.255 0.922 RESID 256 (Q): 2.084 -0.307 ----- 1.417 0.005 0.146 RESID 257 (T): -4.532 -0.325 ----- 0.556 0.462 -0.384 RESID 258 (G): 0.112 ----- ----- -0.133 ----- -0.061 RESID 259 (I): -4.788 0.398 ----- -0.632 2.868 0.064 RESID 260 (A): -24.875 -0.053 ----- 0.212 -1.077 1.124 RESID 261 (V): 1.839 0.176 ----- 0.709 0.086 0.175 RESID 262 (L): -2.113 -0.130 ----- 0.544 -1.328 0.873 RESID 263 (D): 0.324 0.056 ----- -0.559 -1.526 -0.945 RESID 264 (M): 3.807 0.263 ----- -0.782 -0.768 0.171 RESID 265 (C): 0.095 0.159 ----- 0.893 -0.945 0.262 RESID 266 (A): 1.709 -0.042 ----- 0.517 -0.131 0.129 RESID 267 (A): 0.096 0.131 ----- -0.118 -0.343 -0.738 RESID 268 (L): -0.780 0.005 ----- -0.103 -0.714 -0.131 RESID 269 (K): 0.619 -0.344 ----- 0.642 0.700 0.825 RESID 270 (E): -1.748 -0.122 ----- 0.321 -0.722 -0.729 RESID 271 (L): 0.001 -0.069 ----- 0.199 0.570 -0.177 RESID 272 (L): 4.658 -0.263 ----- 0.971 -0.499 0.122 RESID 273 (Q): -2.150 -0.057 ----- 1.699 -0.809 -0.316 RESID 274 (N): -1.889 0.004 ----- 0.860 -0.523 -0.034 RESID 275 (G): 0.158 ----- ----- -0.519 ----- 0.064 RESID 276 (M): -1.896 -0.350 ----- 2.726 1.323 0.266 RESID 277 (N): -3.981 -0.193 ----- -0.860 -0.635 0.775 RESID 278 (G): -5.900 ----- ----- 0.200 ----- -0.218 RESID 279 (R): 1.220 -0.499 ----- 1.135 -1.700 -0.707 RESID 280 (T): -5.445 -0.314 ----- -1.022 1.154 -0.620 RESID 281 (I): 0.944 -0.403 ----- 1.357 -0.750 -0.250 RESID 282 (L): 2.022 0.056 ----- -0.939 -0.043 0.035 RESID 283 (G): -0.827 ----- ----- 0.945 ----- 0.679 RESID 284 (S): -0.271 0.013 ----- 0.643 0.442 0.269 RESID 285 (T): -2.643 -0.084 ----- -0.441 0.754 -0.059 RESID 286 (I): 1.836 -0.132 ----- -0.014 1.196 0.422 RESID 287 (L): 5.027 0.067 ----- 1.203 -4.491 -0.004 RESID 288 (E): ----- -0.614 ----- 0.874 -2.936 ----- RESID 289 (D): 1.079 -0.164 ----- -1.458 1.994 -0.514 RESID 290 (E): -0.803 -0.197 ----- 0.616 0.785 -0.925 RESID 291 (F): 0.645 0.242 ----- -0.361 1.323 0.785 RESID 292 (T): -4.729 0.085 ----- -1.927 -0.472 0.684 RESID 293 (P): ----- -0.550 ----- 0.985 -0.663 ----- RESID 294 (F): -3.053 -0.087 ----- 0.623 -0.008 -0.966 RESID 295 (D): 0.801 0.158 ----- 0.629 0.659 -0.480 RESID 296 (V): 0.331 -0.274 ----- 1.155 0.200 0.071 RESID 297 (V): 8.024 -0.082 ----- 3.106 1.085 0.666 RESID 298 (R): 1.197 0.172 ----- -1.038 1.171 -0.713 RESID 299 (Q): 0.920 -0.296 ----- 1.119 0.237 -0.413 RESID 300 (C): -4.698 -0.096 ----- -0.783 -1.562 0.368 RESID 301 (S): -0.122 -0.250 ----- 1.285 -0.512 -0.610 RESID 302 (G): 2.405 ----- ----- 1.478 ----- 0.141 RESID 303 (V): -4.443 0.234 ----- -1.960 1.958 -0.692 RESID 304 (T): 6.454 0.040 ----- -0.654 0.425 0.566 RESID 305 (F): 1.410 0.110 ----- -2.402 0.378 0.592 DATA CS_STAT_INFO N RMS: 3.763 ppm Count: 112 Average Difference: 0.330 +/- 3.765 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 125 Average Difference: 0.014 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.070 ppm Count: 118 Average Difference: -0.075 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 1.267 ppm Count: 110 Average Difference: -0.128 +/- 1.266 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 113 Average Difference: 0.014 +/- 0.524 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 188 (R): N 121.886 121.886 120.845 1.041 RESID 188 (R): HA 4.242 4.242 4.577 -0.335 RESID 188 (R): CA 56.487 56.487 55.471 1.016 RESID 188 (R): CB 30.857 30.857 31.032 -0.175 RESID 188 (R): H 8.475 8.475 8.238 0.237 RESID 189 (Q): N 121.336 121.336 122.170 -0.834 RESID 189 (Q): HA 4.302 4.302 4.203 0.099 RESID 189 (Q): CA 56.366 56.366 56.526 -0.160 RESID 189 (Q): CB 29.254 29.254 28.864 0.390 RESID 189 (Q): H 8.553 8.553 8.281 0.272 RESID 190 (T): N 115.273 115.273 108.648 6.625 RESID 190 (T): HA 4.275 4.275 3.881 0.394 RESID 190 (T): CA 62.066 62.066 62.213 -0.147 RESID 190 (T): CB 69.894 69.894 67.756 2.138 RESID 190 (T): H 8.123 8.123 8.373 -0.250 RESID 191 (A): N 126.029 126.029 123.856 2.173 RESID 191 (A): HA 4.247 4.247 4.095 0.152 RESID 191 (A): CA 52.537 52.537 53.456 -0.919 RESID 191 (A): CB 19.183 19.183 19.381 -0.199 RESID 191 (A): H 8.284 8.284 7.470 0.814 RESID 192 (Q): N 119.614 119.614 121.475 -1.861 RESID 192 (Q): HA 4.217 4.217 3.769 0.448 RESID 192 (Q): CA 55.685 55.685 58.605 -2.920 RESID 192 (Q): CB 29.513 29.513 26.904 2.609 RESID 192 (Q): H 8.287 8.287 8.862 -0.575 RESID 193 (A): N 125.571 125.571 123.023 2.548 RESID 193 (A): HA 4.246 4.246 4.144 0.102 RESID 193 (A): CA 52.537 52.537 54.389 -1.852 RESID 193 (A): CB 19.268 19.268 18.759 0.510 RESID 193 (A): H 8.271 8.271 7.944 0.327 RESID 194 (A): N 123.461 123.461 117.391 6.070 RESID 194 (A): HA 4.250 4.250 4.504 -0.254 RESID 194 (A): CA 52.593 52.593 51.694 0.899 RESID 194 (A): CB 19.324 19.324 19.526 -0.202 RESID 194 (A): H 8.275 8.275 7.681 0.594 RESID 195 (G): N 108.312 108.312 108.255 0.057 RESID 195 (G): CA 45.219 45.219 45.933 -0.714 RESID 195 (G): H 8.328 8.328 8.188 0.140 RESID 196 (T): N 112.710 112.710 111.150 1.560 RESID 196 (T): HA 4.334 4.334 4.434 -0.100 RESID 196 (T): CA 61.471 61.471 62.266 -0.795 RESID 196 (T): CB 69.894 69.894 70.762 -0.868 RESID 196 (T): H 7.998 7.998 7.761 0.237 RESID 197 (D): N 122.862 122.862 123.783 -0.921 RESID 197 (D): HA 4.609 4.609 4.417 0.192 RESID 197 (D): CA 54.262 54.262 56.821 -2.559 RESID 197 (D): CB 41.135 41.135 41.494 -0.359 RESID 197 (D): H 8.404 8.404 8.470 -0.066 RESID 198 (T): N 114.709 114.709 107.098 7.611 RESID 198 (T): HA 4.400 4.400 4.844 -0.444 RESID 198 (T): CA 61.223 61.223 60.541 0.682 RESID 198 (T): CB 70.490 70.490 71.653 -1.163 RESID 198 (T): H 7.895 7.895 7.749 0.146 RESID 199 (T): N 122.785 122.785 114.989 7.796 RESID 199 (T): HA 3.961 3.961 4.540 -0.579 RESID 199 (T): CA 63.286 63.286 61.345 1.941 RESID 199 (T): CB 68.958 68.958 71.650 -2.692 RESID 199 (T): H 8.354 8.354 7.820 0.534 RESID 200 (I): N 127.902 127.902 128.433 -0.531 RESID 200 (I): HA 3.807 3.807 4.251 -0.444 RESID 200 (I): CA 60.965 60.965 61.501 -0.536 RESID 200 (I): CB 35.860 35.860 35.724 0.136 RESID 200 (I): H 9.362 9.362 9.228 0.134 RESID 201 (T): N 130.379 130.379 123.281 7.098 RESID 201 (T): HA 3.521 3.521 3.996 -0.475 RESID 201 (T): CA 66.637 66.637 66.962 -0.325 RESID 201 (T): CB 67.411 67.411 68.710 -1.300 RESID 201 (T): H 7.834 7.834 8.175 -0.341 RESID 202 (L): N 120.049 120.049 120.850 -0.801 RESID 202 (L): HA 3.715 3.715 4.100 -0.385 RESID 202 (L): CA 58.387 58.387 58.553 -0.166 RESID 202 (L): CB 43.148 43.148 41.148 2.000 RESID 202 (L): H 8.913 8.913 8.483 0.430 RESID 203 (N): N 117.390 117.390 117.827 -0.437 RESID 203 (N): HA 4.594 4.594 4.650 -0.056 RESID 203 (N): CA 54.520 54.520 56.145 -1.625 RESID 203 (N): CB 37.246 37.246 37.914 -0.668 RESID 203 (N): H 6.926 6.926 8.017 -1.091 RESID 204 (V): N 123.434 123.434 122.488 0.946 RESID 204 (V): HA 4.242 4.242 4.071 0.171 RESID 204 (V): CA 66.236 66.236 66.772 -0.536 RESID 204 (V): CB 31.605 31.605 31.855 -0.250 RESID 204 (V): H 7.660 7.660 7.889 -0.229 RESID 205 (L): N 117.301 117.301 120.222 -2.921 RESID 205 (L): HA 3.945 3.945 3.918 0.027 RESID 205 (L): CA 58.408 58.408 58.545 -0.137 RESID 205 (L): CB 42.918 42.918 41.126 1.792 RESID 205 (L): H 8.573 8.573 8.587 -0.014 RESID 206 (A): N 120.290 120.290 121.899 -1.609 RESID 206 (A): HA 4.012 4.012 4.212 -0.200 RESID 206 (A): CA 56.195 56.195 55.234 0.960 RESID 206 (A): CB 17.911 17.911 18.187 -0.276 RESID 206 (A): H 8.188 8.188 8.506 -0.318 RESID 207 (W): N 121.219 121.219 120.908 0.311 RESID 207 (W): HA 4.110 4.110 4.214 -0.104 RESID 207 (W): CA 61.224 61.224 62.299 -1.075 RESID 207 (W): CB 28.712 28.712 29.382 -0.670 RESID 207 (W): H 8.406 8.406 8.461 -0.055 RESID 208 (L): HA 3.517 3.517 3.750 -0.233 RESID 208 (L): CA 57.897 57.897 58.005 -0.108 RESID 208 (L): CB 40.880 40.880 41.515 -0.635 RESID 208 (L): H 8.620 8.620 8.892 -0.272 RESID 209 (Y): N 117.656 117.656 119.222 -1.566 RESID 209 (Y): HA 3.956 3.956 4.052 -0.096 RESID 209 (Y): CA 64.704 64.704 62.119 2.585 RESID 209 (Y): CB 38.793 38.793 37.586 1.207 RESID 209 (Y): H 8.368 8.368 8.539 -0.171 RESID 210 (A): N 122.658 122.658 121.297 1.361 RESID 210 (A): HA 3.837 3.837 3.776 0.061 RESID 210 (A): CA 55.036 55.036 54.849 0.187 RESID 210 (A): CB 17.311 17.311 17.590 -0.279 RESID 210 (A): H 8.461 8.461 8.104 0.357 RESID 211 (A): N 123.868 123.868 121.798 2.070 RESID 211 (A): HA 3.761 3.761 3.685 0.076 RESID 211 (A): CA 55.551 55.551 54.702 0.849 RESID 211 (A): CB 17.992 17.992 18.101 -0.109 RESID 211 (A): H 8.564 8.564 7.801 0.763 RESID 212 (V): N 119.783 119.783 119.869 -0.086 RESID 212 (V): HA 3.487 3.487 3.662 -0.175 RESID 212 (V): CA 66.576 66.576 66.718 -0.142 RESID 212 (V): CB 31.575 31.575 31.465 0.110 RESID 212 (V): H 8.008 8.008 8.144 -0.136 RESID 213 (I): N 124.428 124.428 119.240 5.188 RESID 213 (I): HA 3.559 3.559 3.523 0.036 RESID 213 (I): CA 65.526 65.526 65.492 0.034 RESID 213 (I): CB 37.902 37.902 37.481 0.421 RESID 213 (I): H 8.576 8.576 8.237 0.339 RESID 214 (N): N 116.563 116.563 114.998 1.565 RESID 214 (N): HA 4.565 4.565 3.205 1.360 RESID 214 (N): CA 54.579 54.579 55.110 -0.531 RESID 214 (N): CB 40.340 40.340 39.404 0.936 RESID 214 (N): H 7.714 7.714 7.806 -0.092 RESID 215 (G): N 107.004 107.004 106.193 0.811 RESID 215 (G): CA 45.683 45.683 45.285 0.398 RESID 215 (G): H 7.861 7.861 8.237 -0.376 RESID 216 (D): N 125.780 125.780 123.995 1.785 RESID 216 (D): HA 5.019 5.019 4.566 0.453 RESID 216 (D): CA 53.643 53.643 55.533 -1.890 RESID 216 (D): CB 41.561 41.561 41.137 0.424 RESID 216 (D): H 8.560 8.560 8.328 0.232 RESID 217 (R): N 115.297 115.297 122.397 -7.100 RESID 217 (R): HA 3.711 3.711 3.695 0.016 RESID 217 (R): CA 54.520 54.520 55.469 -0.949 RESID 217 (R): CB 32.116 32.116 30.269 1.847 RESID 217 (R): H 7.984 7.984 8.268 -0.284 RESID 218 (W): N 119.754 119.754 120.503 -0.749 RESID 218 (W): HA 4.120 4.120 4.306 -0.186 RESID 218 (W): CA 58.387 58.387 58.014 0.373 RESID 218 (W): CB 28.372 28.372 28.341 0.031 RESID 218 (W): H 7.368 7.368 7.504 -0.136 RESID 219 (F): HA 3.919 3.919 4.574 -0.655 RESID 219 (F): CA 55.315 55.315 55.931 -0.616 RESID 219 (F): CB 37.277 37.277 38.095 -0.818 RESID 220 (L): N 122.632 122.632 125.470 -2.838 RESID 220 (L): HA 3.931 3.931 3.980 -0.049 RESID 220 (L): CA 55.315 55.315 52.761 2.554 RESID 220 (L): CB 40.790 40.790 39.241 1.549 RESID 220 (L): H 6.447 6.447 7.026 -0.579 RESID 221 (N): N 119.503 119.503 121.951 -2.448 RESID 221 (N): HA 4.709 4.709 4.105 0.604 RESID 221 (N): CA 52.026 52.026 53.004 -0.978 RESID 221 (N): CB 40.598 40.598 38.433 2.165 RESID 221 (N): H 8.105 8.105 7.599 0.506 RESID 222 (R): N 116.408 116.408 117.932 -1.524 RESID 222 (R): HA 4.293 4.293 4.509 -0.216 RESID 222 (R): CA 55.600 55.600 55.206 0.394 RESID 222 (R): CB 28.997 28.997 29.997 -1.000 RESID 222 (R): H 8.099 8.099 8.133 -0.034 RESID 223 (F): N 120.398 120.398 120.134 0.264 RESID 223 (F): HA 4.813 4.813 4.489 0.324 RESID 223 (F): CA 56.081 56.081 57.798 -1.717 RESID 223 (F): CB 40.085 40.085 38.413 1.672 RESID 223 (F): H 7.842 7.842 7.650 0.192 RESID 224 (T): N 112.040 112.040 110.651 1.389 RESID 224 (T): HA 4.653 4.653 4.137 0.516 RESID 224 (T): CA 60.708 60.708 62.872 -2.164 RESID 224 (T): CB 71.000 71.000 68.872 2.128 RESID 224 (T): H 8.231 8.231 8.189 0.042 RESID 225 (T): N 116.627 116.627 113.491 3.136 RESID 225 (T): HA 4.925 4.925 4.568 0.357 RESID 225 (T): CA 59.677 59.677 60.063 -0.386 RESID 225 (T): CB 69.989 69.989 69.961 0.028 RESID 225 (T): H 8.107 8.107 8.194 -0.087 RESID 226 (T): N 111.263 111.263 116.312 -5.049 RESID 226 (T): HA 4.727 4.727 4.517 0.210 RESID 226 (T): CA 59.740 59.740 61.316 -1.576 RESID 226 (T): CB 72.052 72.052 70.064 1.988 RESID 226 (T): H 8.481 8.481 8.232 0.249 RESID 227 (L): N 123.989 123.989 124.136 -0.147 RESID 227 (L): HA 3.986 3.986 4.153 -0.167 RESID 227 (L): CA 58.903 58.903 58.263 0.640 RESID 227 (L): CB 41.561 41.561 42.062 -0.501 RESID 227 (L): H 9.259 9.259 8.780 0.479 RESID 228 (N): N 115.183 115.183 117.097 -1.914 RESID 228 (N): HA 4.435 4.435 4.406 0.029 RESID 228 (N): CA 56.961 56.961 57.339 -0.378 RESID 228 (N): CB 38.497 38.497 38.161 0.336 RESID 228 (N): H 8.598 8.598 8.499 0.099 RESID 229 (D): N 118.746 118.746 120.314 -1.568 RESID 229 (D): HA 4.367 4.367 4.438 -0.071 RESID 229 (D): CA 57.387 57.387 57.267 0.120 RESID 229 (D): CB 40.625 40.625 40.943 -0.318 RESID 229 (D): H 7.847 7.847 8.004 -0.157 RESID 230 (F): N 120.193 120.193 120.966 -0.773 RESID 230 (F): HA 3.808 3.808 4.096 -0.288 RESID 230 (F): CA 62.747 62.747 61.897 0.850 RESID 230 (F): CB 38.753 38.753 39.181 -0.428 RESID 230 (F): H 8.547 8.547 8.371 0.176 RESID 231 (N): N 118.852 118.852 118.294 0.558 RESID 231 (N): HA 4.472 4.472 4.257 0.215 RESID 231 (N): CA 55.344 55.344 56.124 -0.780 RESID 231 (N): CB 37.391 37.391 38.079 -0.688 RESID 231 (N): H 8.727 8.727 8.540 0.187 RESID 232 (L): N 120.221 120.221 120.912 -0.691 RESID 232 (L): HA 4.065 4.065 3.943 0.122 RESID 232 (L): CA 58.152 58.152 58.363 -0.211 RESID 232 (L): CB 42.071 42.071 41.900 0.171 RESID 232 (L): H 7.516 7.516 8.358 -0.842 RESID 233 (V): N 119.649 119.649 118.823 0.826 RESID 233 (V): HA 3.604 3.604 3.473 0.131 RESID 233 (V): CA 65.864 65.864 66.615 -0.751 RESID 233 (V): CB 31.575 31.575 31.466 0.109 RESID 233 (V): H 6.987 6.987 8.115 -1.128 RESID 234 (A): N 122.056 122.056 122.696 -0.640 RESID 234 (A): HA 3.451 3.451 3.788 -0.337 RESID 234 (A): CA 55.741 55.741 55.205 0.536 RESID 234 (A): CB 16.971 16.971 18.086 -1.115 RESID 234 (A): H 8.480 8.480 8.169 0.311 RESID 235 (M): N 114.180 114.180 117.473 -3.293 RESID 235 (M): HA 4.272 4.272 4.223 0.049 RESID 235 (M): CA 59.003 59.003 58.782 0.221 RESID 235 (M): CB 32.967 32.967 32.605 0.362 RESID 235 (M): H 7.950 7.950 8.245 -0.295 RESID 236 (K): N 120.217 120.217 119.994 0.223 RESID 236 (K): HA 3.945 3.945 3.872 0.073 RESID 236 (K): CA 58.378 58.378 58.572 -0.194 RESID 236 (K): CB 31.833 31.833 32.409 -0.576 RESID 236 (K): H 7.378 7.378 7.921 -0.543 RESID 237 (Y): N 115.853 115.853 116.274 -0.421 RESID 237 (Y): HA 4.462 4.462 4.665 -0.203 RESID 237 (Y): CA 58.293 58.293 56.971 1.322 RESID 237 (Y): CB 38.668 38.668 37.911 0.757 RESID 237 (Y): H 7.392 7.392 7.312 0.080 RESID 238 (N): N 115.965 115.965 114.677 1.288 RESID 238 (N): HA 4.403 4.403 4.487 -0.084 RESID 238 (N): CA 54.834 54.834 54.756 0.078 RESID 238 (N): CB 36.881 36.881 36.690 0.191 RESID 238 (N): H 7.914 7.914 8.067 -0.153 RESID 239 (Y): N 120.379 120.379 117.912 2.467 RESID 239 (Y): HA 4.675 4.675 4.917 -0.242 RESID 239 (Y): CA 57.387 57.387 56.401 0.986 RESID 239 (Y): CB 37.788 37.788 40.829 -3.041 RESID 239 (Y): H 8.341 8.341 8.264 0.077 RESID 240 (E): N 122.559 122.559 122.826 -0.267 RESID 240 (E): HA 4.317 4.317 4.428 -0.111 RESID 240 (E): CA 54.579 54.579 55.197 -0.618 RESID 240 (E): CB 30.802 30.802 29.819 0.983 RESID 240 (E): H 8.114 8.114 8.606 -0.492 RESID 241 (P): HA 4.314 4.314 4.429 -0.115 RESID 241 (P): CA 62.973 62.973 62.799 0.174 RESID 241 (P): CB 31.917 31.917 32.445 -0.528 RESID 242 (L): N 124.468 124.468 121.578 2.890 RESID 242 (L): HA 5.200 5.200 4.658 0.542 RESID 242 (L): CA 53.747 53.747 53.910 -0.163 RESID 242 (L): CB 45.560 45.560 46.219 -0.659 RESID 242 (L): H 9.650 9.650 9.316 0.334 RESID 243 (T): N 116.700 116.700 113.669 3.031 RESID 243 (T): HA 4.664 4.664 4.776 -0.112 RESID 243 (T): CA 59.429 59.429 60.102 -0.673 RESID 243 (T): CB 71.851 71.851 71.843 0.008 RESID 243 (T): H 9.279 9.279 8.542 0.737 RESID 244 (Q): N 119.764 119.764 121.162 -1.398 RESID 244 (Q): HA 3.827 3.827 4.092 -0.265 RESID 244 (Q): CA 58.130 58.130 59.951 -1.821 RESID 244 (Q): CB 27.777 27.777 28.276 -0.499 RESID 244 (Q): H 8.959 8.959 8.979 -0.020 RESID 245 (D): N 117.059 117.059 116.423 0.636 RESID 245 (D): HA 4.325 4.325 4.339 -0.014 RESID 245 (D): CA 57.301 57.301 57.132 0.169 RESID 245 (D): CB 40.029 40.029 40.304 -0.275 RESID 245 (D): H 7.838 7.838 8.929 -1.091 RESID 246 (H): N 119.076 119.076 119.126 -0.050 RESID 246 (H): HA 4.296 4.296 4.498 -0.202 RESID 246 (H): CA 58.645 58.645 58.900 -0.255 RESID 246 (H): CB 32.864 32.864 30.138 2.726 RESID 246 (H): H 7.333 7.333 7.347 -0.014 RESID 247 (V): N 118.215 118.215 120.011 -1.796 RESID 247 (V): HA 3.400 3.400 3.688 -0.288 RESID 247 (V): CA 67.257 67.257 66.542 0.715 RESID 247 (V): CB 31.010 31.010 31.154 -0.144 RESID 247 (V): H 7.565 7.565 8.466 -0.901 RESID 248 (D): N 119.651 119.651 120.024 -0.373 RESID 248 (D): HA 4.358 4.358 4.422 -0.064 RESID 248 (D): CA 57.557 57.557 57.236 0.321 RESID 248 (D): CB 40.027 40.027 40.967 -0.940 RESID 248 (D): H 8.142 8.142 8.377 -0.235 RESID 249 (I): N 123.545 123.545 119.496 4.049 RESID 249 (I): HA 3.756 3.756 3.900 -0.144 RESID 249 (I): CA 64.832 64.832 64.042 0.790 RESID 249 (I): CB 37.817 37.817 38.188 -0.371 RESID 249 (I): H 8.017 8.017 7.415 0.602 RESID 250 (L): N 117.125 117.125 117.089 0.036 RESID 250 (L): HA 4.094 4.094 4.204 -0.110 RESID 250 (L): CA 55.004 55.004 55.353 -0.349 RESID 250 (L): CB 42.662 42.662 41.349 1.312 RESID 250 (L): H 7.217 7.217 7.749 -0.532 RESID 251 (G): N 108.388 108.388 109.113 -0.725 RESID 251 (G): CA 48.708 48.708 48.528 0.180 RESID 251 (G): H 7.794 7.794 7.932 -0.138 RESID 252 (P): HA 4.243 4.243 4.218 0.025 RESID 252 (P): CA 66.036 66.036 64.965 1.071 RESID 252 (P): CB 32.172 32.172 31.094 1.078 RESID 253 (L): N 117.852 117.852 118.790 -0.938 RESID 253 (L): HA 3.866 3.866 3.868 -0.002 RESID 253 (L): CA 57.301 57.301 57.122 0.179 RESID 253 (L): CB 40.539 40.539 40.643 -0.104 RESID 253 (L): H 7.344 7.344 7.376 -0.032 RESID 254 (S): N 117.191 117.191 115.958 1.233 RESID 254 (S): HA 4.154 4.154 4.420 -0.266 RESID 254 (S): CA 60.705 60.705 61.471 -0.766 RESID 254 (S): CB 63.286 63.286 62.701 0.585 RESID 254 (S): H 7.883 7.883 8.102 -0.219 RESID 255 (A): N 123.895 123.895 124.785 -0.890 RESID 255 (A): HA 4.078 4.078 4.143 -0.065 RESID 255 (A): CA 54.749 54.749 54.532 0.217 RESID 255 (A): CB 17.992 17.992 18.211 -0.219 RESID 255 (A): H 8.592 8.592 7.720 0.872 RESID 256 (Q): N 116.528 116.528 115.617 0.911 RESID 256 (Q): HA 4.011 4.011 4.181 -0.170 RESID 256 (Q): CA 58.634 58.634 57.875 0.759 RESID 256 (Q): CB 28.939 28.939 29.349 -0.410 RESID 256 (Q): H 7.744 7.744 8.077 -0.333 RESID 257 (T): N 103.056 103.056 106.638 -3.582 RESID 257 (T): HA 4.277 4.277 4.491 -0.214 RESID 257 (T): CA 62.236 62.236 61.725 0.511 RESID 257 (T): CB 72.277 72.277 71.023 1.254 RESID 257 (T): H 7.401 7.401 7.744 -0.343 RESID 258 (G): N 111.697 111.697 110.601 1.096 RESID 258 (G): CA 45.900 45.900 45.656 0.244 RESID 258 (G): H 8.113 8.113 8.272 -0.159 RESID 259 (I): N 120.078 120.078 124.471 -4.393 RESID 259 (I): HA 4.451 4.451 4.155 0.296 RESID 259 (I): CA 58.903 58.903 58.869 0.034 RESID 259 (I): CB 38.497 38.497 35.760 2.737 RESID 259 (I): H 7.598 7.598 7.656 -0.058 RESID 260 (A): N 107.454 107.454 131.528 -24.074 RESID 260 (A): HA 4.178 4.178 4.195 -0.017 RESID 260 (A): CA 52.622 52.622 52.535 0.087 RESID 260 (A): CB 18.417 18.417 19.739 -1.322 RESID 260 (A): H 9.477 9.477 8.486 0.991 RESID 261 (V): N 124.569 124.569 123.288 1.281 RESID 261 (V): HA 4.095 4.095 3.863 0.232 RESID 261 (V): CA 66.637 66.637 66.224 0.413 RESID 261 (V): CB 31.575 31.575 31.821 -0.246 RESID 261 (V): H 8.927 8.927 8.786 0.141 RESID 262 (L): N 117.285 117.285 118.438 -1.153 RESID 262 (L): HA 3.827 3.827 3.942 -0.115 RESID 262 (L): CA 58.067 58.067 57.386 0.681 RESID 262 (L): CB 39.774 39.774 40.790 -1.016 RESID 262 (L): H 8.949 8.949 8.132 0.817 RESID 263 (D): N 120.854 120.854 120.377 0.477 RESID 263 (D): HA 4.639 4.639 4.467 0.172 RESID 263 (D): CA 57.131 57.131 57.004 0.127 RESID 263 (D): CB 39.178 39.178 40.745 -1.567 RESID 263 (D): H 7.011 7.011 8.064 -1.053 RESID 264 (M): N 124.661 124.661 121.505 3.156 RESID 264 (M): HA 4.343 4.343 3.940 0.403 RESID 264 (M): CA 57.131 57.131 57.438 -0.307 RESID 264 (M): CB 31.172 31.172 31.679 -0.507 RESID 264 (M): H 8.025 8.025 7.881 0.144 RESID 265 (C): N 117.740 117.740 118.063 -0.323 RESID 265 (C): HA 3.534 3.534 3.675 -0.141 RESID 265 (C): CA 64.317 64.317 63.620 0.697 RESID 265 (C): CB 25.564 25.564 25.908 -0.344 RESID 265 (C): H 8.703 8.703 8.551 0.152 RESID 266 (A): N 123.346 123.346 122.075 1.271 RESID 266 (A): HA 3.884 3.884 4.092 -0.208 RESID 266 (A): CA 55.174 55.174 55.061 0.113 RESID 266 (A): CB 17.911 17.911 18.174 -0.264 RESID 266 (A): H 7.745 7.745 8.184 -0.439 RESID 267 (A): N 122.668 122.668 122.397 0.271 RESID 267 (A): HA 4.236 4.236 4.236 -0.000 RESID 267 (A): CA 54.778 54.778 54.798 -0.020 RESID 267 (A): CB 18.247 18.247 18.637 -0.390 RESID 267 (A): H 7.513 7.513 8.231 -0.718 RESID 268 (L): N 119.844 119.844 120.724 -0.880 RESID 268 (L): HA 3.924 3.924 4.046 -0.122 RESID 268 (L): CA 57.613 57.613 57.691 -0.078 RESID 268 (L): CB 40.681 40.681 41.504 -0.823 RESID 268 (L): H 8.304 8.304 8.538 -0.234 RESID 269 (K): N 119.140 119.140 119.275 -0.135 RESID 269 (K): HA 3.629 3.629 3.908 -0.279 RESID 269 (K): CA 60.279 60.279 60.180 0.099 RESID 269 (K): CB 33.052 33.052 32.409 0.643 RESID 269 (K): H 8.881 8.881 8.687 0.194 RESID 270 (E): N 116.647 116.647 119.955 -3.308 RESID 270 (E): HA 4.085 4.085 4.141 -0.056 RESID 270 (E): CA 58.903 58.903 59.266 -0.362 RESID 270 (E): CB 29.223 29.223 29.797 -0.574 RESID 270 (E): H 7.107 7.107 7.749 -0.642 RESID 271 (L): N 120.657 120.657 120.433 0.224 RESID 271 (L): HA 3.992 3.992 3.984 0.008 RESID 271 (L): CA 57.872 57.872 57.947 -0.075 RESID 271 (L): CB 42.326 42.326 41.919 0.407 RESID 271 (L): H 7.757 7.757 8.285 -0.528 RESID 272 (L): N 119.651 119.651 117.448 2.203 RESID 272 (L): HA 3.535 3.535 3.694 -0.159 RESID 272 (L): CA 57.356 57.356 57.104 0.252 RESID 272 (L): CB 40.880 40.880 41.451 -0.571 RESID 272 (L): H 8.336 8.336 8.600 -0.264 RESID 273 (Q): N 113.087 113.087 115.096 -2.009 RESID 273 (Q): HA 4.099 4.099 3.983 0.116 RESID 273 (Q): CA 58.387 58.387 56.898 1.490 RESID 273 (Q): CB 30.159 30.159 29.899 0.260 RESID 273 (Q): H 7.422 7.422 7.568 -0.146 RESID 274 (N): N 113.925 113.925 114.896 -0.971 RESID 274 (N): HA 4.921 4.921 4.870 0.051 RESID 274 (N): CA 53.747 53.747 53.699 0.048 RESID 274 (N): CB 40.625 40.625 41.866 -1.241 RESID 274 (N): H 8.388 8.388 7.806 0.582 RESID 275 (G): N 109.040 109.040 109.372 -0.332 RESID 275 (G): CA 44.709 44.709 45.252 -0.542 RESID 275 (G): H 7.698 7.698 8.189 -0.491 RESID 276 (M): N 115.183 115.183 115.609 -0.426 RESID 276 (M): HA 4.434 4.434 4.661 -0.227 RESID 276 (M): CA 56.791 56.791 56.082 0.709 RESID 276 (M): CB 33.637 33.637 33.494 0.143 RESID 276 (M): H 8.599 8.599 8.195 0.404 RESID 277 (N): N 118.020 118.020 120.988 -2.968 RESID 277 (N): HA 4.301 4.301 4.731 -0.430 RESID 277 (N): CA 53.983 53.983 54.768 -0.785 RESID 277 (N): CB 37.987 37.987 37.476 0.511 RESID 277 (N): H 9.033 9.033 8.309 0.724 RESID 278 (G): N 104.906 104.906 106.094 -1.188 RESID 278 (G): CA 45.645 45.645 44.780 0.865 RESID 278 (G): H 8.538 8.538 8.291 0.247 RESID 279 (R): N 120.056 120.056 118.978 1.078 RESID 279 (R): HA 4.237 4.237 4.646 -0.409 RESID 279 (R): CA 55.344 55.344 54.006 1.338 RESID 279 (R): CB 31.491 31.491 33.238 -1.747 RESID 279 (R): H 7.257 7.257 7.725 -0.468 RESID 280 (T): N 106.223 106.223 110.686 -4.463 RESID 280 (T): HA 5.028 5.028 5.269 -0.241 RESID 280 (T): CA 59.684 59.684 60.597 -0.914 RESID 280 (T): CB 72.787 72.787 71.912 0.875 RESID 280 (T): H 7.726 7.726 8.212 -0.486 RESID 281 (I): N 121.214 121.214 120.779 0.435 RESID 281 (I): HA 4.301 4.301 4.672 -0.371 RESID 281 (I): CA 62.066 62.066 61.394 0.672 RESID 281 (I): CB 40.539 40.539 40.387 0.152 RESID 281 (I): H 8.761 8.761 8.457 0.304 RESID 282 (L): N 128.347 128.347 119.395 8.952 RESID 282 (L): HA 3.850 3.850 4.389 -0.539 RESID 282 (L): CA 55.344 55.344 54.232 1.112 RESID 282 (L): CB 40.539 40.539 42.315 -1.776 RESID 282 (L): H 9.905 9.905 7.609 2.296 RESID 283 (G): N 103.322 103.322 107.122 -3.800 RESID 283 (G): CA 45.645 45.645 45.353 0.291 RESID 283 (G): H 8.937 8.937 8.515 0.422 RESID 284 (S): N 116.619 116.619 113.212 3.407 RESID 284 (S): HA 4.950 4.950 4.792 0.158 RESID 284 (S): CA 56.961 56.961 55.983 0.978 RESID 284 (S): CB 65.044 65.044 64.085 0.959 RESID 284 (S): H 8.612 8.612 7.857 0.755 RESID 285 (T): N 114.513 114.513 115.010 -0.497 RESID 285 (T): HA 4.598 4.598 4.815 -0.217 RESID 285 (T): CA 61.739 61.739 62.611 -0.872 RESID 285 (T): CB 69.214 69.214 69.014 0.199 RESID 285 (T): H 8.601 8.601 8.439 0.162 RESID 286 (I): N 117.511 117.511 116.650 0.861 RESID 286 (I): HA 4.496 4.496 4.687 -0.191 RESID 286 (I): CA 59.173 59.173 59.694 -0.521 RESID 286 (I): CB 41.887 41.887 40.908 0.979 RESID 286 (I): H 7.931 7.931 7.386 0.545 RESID 287 (L): N 121.101 121.101 115.438 5.663 RESID 287 (L): HA 4.157 4.157 4.185 -0.028 RESID 287 (L): CA 54.520 54.520 52.921 1.599 RESID 287 (L): CB 40.083 40.083 43.731 -3.648 RESID 287 (L): H 8.025 8.025 8.007 0.018 RESID 288 (E): HA 3.720 3.720 4.258 -0.538 RESID 288 (E): CA 55.770 55.770 54.552 1.218 RESID 288 (E): CB 29.904 29.904 32.659 -2.755 RESID 289 (D): N 121.287 121.287 120.635 0.652 RESID 289 (D): HA 4.513 4.513 4.608 -0.095 RESID 289 (D): CA 52.281 52.281 54.154 -1.873 RESID 289 (D): CB 42.922 42.922 41.909 1.013 RESID 289 (D): H 8.014 8.014 8.549 -0.535 RESID 290 (E): N 118.245 118.245 120.308 -2.063 RESID 290 (E): HA 3.904 3.904 4.104 -0.200 RESID 290 (E): CA 57.614 57.614 58.403 -0.789 RESID 290 (E): CB 30.499 30.499 29.941 0.558 RESID 290 (E): H 7.432 7.432 8.437 -1.005 RESID 291 (F): N 120.606 120.606 118.857 1.749 RESID 291 (F): HA 4.838 4.838 4.539 0.299 RESID 291 (F): CA 56.536 56.536 58.309 -1.773 RESID 291 (F): CB 39.774 39.774 39.496 0.278 RESID 291 (F): H 8.835 8.835 8.070 0.765 RESID 292 (T): N 111.349 111.349 120.598 -9.249 RESID 292 (T): HA 4.670 4.670 4.474 0.196 RESID 292 (T): CA 59.344 59.344 60.257 -0.913 RESID 292 (T): CB 69.299 69.299 69.655 -0.356 RESID 292 (T): H 8.757 8.757 8.287 0.470 RESID 293 (P): HA 3.988 3.988 4.686 -0.698 RESID 293 (P): CA 65.606 65.606 62.831 2.775 RESID 293 (P): CB 31.321 31.321 32.415 -1.094 RESID 294 (F): N 114.627 114.627 114.907 -0.280 RESID 294 (F): HA 4.201 4.201 4.139 0.062 RESID 294 (F): CA 59.676 59.676 59.480 0.196 RESID 294 (F): CB 38.582 38.582 38.508 0.074 RESID 294 (F): H 7.310 7.310 8.804 -1.494 RESID 295 (D): N 120.210 120.210 120.478 -0.268 RESID 295 (D): HA 4.404 4.404 4.476 -0.072 RESID 295 (D): CA 57.098 57.098 56.624 0.474 RESID 295 (D): CB 41.475 41.475 41.222 0.253 RESID 295 (D): H 7.837 7.837 8.458 -0.621 RESID 296 (V): N 119.070 119.070 113.829 5.241 RESID 296 (V): HA 3.602 3.602 4.096 -0.494 RESID 296 (V): CA 66.491 66.491 62.435 4.056 RESID 296 (V): CB 31.605 31.605 30.627 0.978 RESID 296 (V): H 7.945 7.945 7.840 0.105 RESID 297 (V): N 119.540 119.540 114.694 4.846 RESID 297 (V): HA 3.601 3.601 3.797 -0.196 RESID 297 (V): CA 66.379 66.379 63.124 3.255 RESID 297 (V): CB 31.605 31.605 31.376 0.229 RESID 297 (V): H 8.109 8.109 7.079 1.030 RESID 298 (R): N 119.680 119.680 120.004 -0.324 RESID 298 (R): HA 4.010 4.010 4.175 -0.165 RESID 298 (R): CA 58.634 58.634 56.455 2.179 RESID 298 (R): CB 30.028 30.028 30.437 -0.409 RESID 298 (R): H 7.710 7.710 7.358 0.352 RESID 299 (Q): N 117.786 117.786 120.840 -3.054 RESID 299 (Q): HA 4.158 4.158 4.173 -0.015 RESID 299 (Q): CA 57.557 57.557 56.517 1.040 RESID 299 (Q): CB 29.308 29.308 27.019 2.289 RESID 299 (Q): H 8.033 8.033 8.864 -0.831 RESID 300 (C): N 115.786 115.786 120.994 -5.208 RESID 300 (C): HA 4.470 4.470 4.528 -0.058 RESID 300 (C): CA 59.934 59.934 59.010 0.924 RESID 300 (C): CB 28.293 28.293 25.950 2.343 RESID 300 (C): H 8.071 8.071 8.237 -0.166 RESID 301 (S): N 116.258 116.258 115.960 0.298 RESID 301 (S): HA 4.407 4.407 4.283 0.124 RESID 301 (S): CA 59.485 59.485 60.707 -1.222 RESID 301 (S): CB 63.286 63.286 63.412 -0.126 RESID 301 (S): H 7.883 7.883 8.126 -0.243 RESID 302 (G): N 110.709 110.709 106.483 4.226 RESID 302 (G): CA 45.239 45.239 44.961 0.279 RESID 302 (G): H 8.355 8.355 7.791 0.564 RESID 303 (V): N 119.189 119.189 116.422 2.767 RESID 303 (V): HA 4.057 4.057 3.903 0.154 RESID 303 (V): CA 62.236 62.236 64.096 -1.860 RESID 303 (V): CB 32.626 32.626 31.811 0.815 RESID 303 (V): H 7.710 7.710 7.811 -0.101 RESID 304 (T): N 118.009 118.009 109.198 8.811 RESID 304 (T): HA 4.279 4.279 4.116 0.163 RESID 304 (T): CA 61.556 61.556 60.771 0.785 RESID 304 (T): CB 69.894 69.894 71.502 -1.608 RESID 304 (T): H 8.109 8.109 7.013 1.096 RESID 305 (F): N 123.287 123.287 118.905 4.382 RESID 305 (F): HA 4.605 4.605 4.760 -0.155 RESID 305 (F): CA 57.727 57.727 58.378 -0.651 RESID 305 (F): CB 39.859 39.859 40.900 -1.041 RESID 305 (F): H 8.298 8.298 8.472 -0.174 N HA C CA CB H RESID 189 (Q): -0.834 0.099 ----- -0.160 0.390 0.272 RESID 190 (T): 6.625 0.394 ----- -0.147 2.138 -0.250 RESID 191 (A): 2.173 0.152 ----- -0.919 -0.199 0.814 RESID 192 (Q): -1.861 0.448 ----- -2.920 2.609 -0.575 RESID 193 (A): 2.548 0.102 ----- -1.852 0.510 0.327 RESID 194 (A): 6.070 -0.254 ----- 0.899 -0.202 0.594 RESID 195 (G): 0.057 ----- ----- -0.714 ----- 0.140 RESID 196 (T): 1.560 -0.100 ----- -0.795 -0.868 0.237 RESID 197 (D): -0.921 0.192 ----- -2.559 -0.359 -0.066 RESID 198 (T): 7.611 -0.444 ----- 0.682 -1.163 0.146 RESID 199 (T): 7.796 -0.579 ----- 1.941 -2.692 0.534 RESID 200 (I): -0.531 -0.444 ----- -0.536 0.136 0.134 RESID 201 (T): 7.098 -0.475 ----- -0.325 -1.300 -0.341 RESID 202 (L): -0.801 -0.385 ----- -0.166 2.000 0.430 RESID 203 (N): -0.437 -0.056 ----- -1.625 -0.668 -1.091 RESID 204 (V): 0.946 0.171 ----- -0.536 -0.250 -0.229 RESID 205 (L): -2.921 0.027 ----- -0.137 1.792 -0.014 RESID 206 (A): -1.609 -0.200 ----- 0.960 -0.276 -0.318 RESID 207 (W): 0.311 -0.104 ----- -1.075 -0.670 -0.055 RESID 208 (L): ----- -0.233 ----- -0.108 -0.635 -0.272 RESID 209 (Y): -1.566 -0.096 ----- 2.585 1.207 -0.171 RESID 210 (A): 1.361 0.061 ----- 0.187 -0.279 0.357 RESID 211 (A): 2.070 0.076 ----- 0.849 -0.109 0.763 RESID 212 (V): -0.086 -0.175 ----- -0.142 0.110 -0.136 RESID 213 (I): 5.188 0.036 ----- 0.034 0.421 0.339 RESID 214 (N): 1.565 1.360 ----- -0.531 0.936 -0.092 RESID 215 (G): 0.811 ----- ----- 0.398 ----- -0.376 RESID 216 (D): 1.785 0.453 ----- -1.890 0.424 0.232 RESID 217 (R): -7.100 0.016 ----- -0.949 1.847 -0.284 RESID 218 (W): -0.749 -0.186 ----- 0.373 0.031 -0.136 RESID 219 (F): ----- -0.655 ----- -0.616 -0.818 ----- RESID 220 (L): -2.838 -0.049 ----- 2.554 1.549 -0.579 RESID 221 (N): -2.448 0.604 ----- -0.978 2.165 0.506 RESID 222 (R): -1.524 -0.216 ----- 0.394 -1.000 -0.034 RESID 223 (F): 0.264 0.324 ----- -1.717 1.672 0.192 RESID 224 (T): 1.389 0.516 ----- -2.164 2.128 0.042 RESID 225 (T): 3.136 0.357 ----- -0.386 0.028 -0.087 RESID 226 (T): -5.049 0.210 ----- -1.576 1.988 0.249 RESID 227 (L): -0.147 -0.167 ----- 0.640 -0.501 0.479 RESID 228 (N): -1.914 0.029 ----- -0.378 0.336 0.099 RESID 229 (D): -1.568 -0.071 ----- 0.120 -0.318 -0.157 RESID 230 (F): -0.773 -0.288 ----- 0.850 -0.428 0.176 RESID 231 (N): 0.558 0.215 ----- -0.780 -0.688 0.187 RESID 232 (L): -0.691 0.122 ----- -0.211 0.171 -0.842 RESID 233 (V): 0.826 0.131 ----- -0.751 0.109 -1.128 RESID 234 (A): -0.640 -0.337 ----- 0.536 -1.115 0.311 RESID 235 (M): -3.293 0.049 ----- 0.221 0.362 -0.295 RESID 236 (K): 0.223 0.073 ----- -0.194 -0.576 -0.543 RESID 237 (Y): -0.421 -0.203 ----- 1.322 0.757 0.080 RESID 238 (N): 1.288 -0.084 ----- 0.078 0.191 -0.153 RESID 239 (Y): 2.467 -0.242 ----- 0.986 -3.041 0.077 RESID 240 (E): -0.267 -0.111 ----- -0.618 0.983 -0.492 RESID 241 (P): ----- -0.115 ----- 0.174 -0.528 ----- RESID 242 (L): 2.890 0.542 ----- -0.163 -0.659 0.334 RESID 243 (T): 3.031 -0.112 ----- -0.673 0.008 0.737 RESID 244 (Q): -1.398 -0.265 ----- -1.821 -0.499 -0.020 RESID 245 (D): 0.636 -0.014 ----- 0.169 -0.275 -1.091 RESID 246 (H): -0.050 -0.202 ----- -0.255 2.726 -0.014 RESID 247 (V): -1.796 -0.288 ----- 0.715 -0.144 -0.901 RESID 248 (D): -0.373 -0.064 ----- 0.321 -0.940 -0.235 RESID 249 (I): 4.049 -0.144 ----- 0.790 -0.371 0.602 RESID 250 (L): 0.036 -0.110 ----- -0.349 1.312 -0.532 RESID 251 (G): -0.725 ----- ----- 0.180 ----- -0.138 RESID 252 (P): ----- 0.025 ----- 1.071 1.078 ----- RESID 253 (L): -0.938 -0.002 ----- 0.179 -0.104 -0.032 RESID 254 (S): 1.233 -0.266 ----- -0.766 0.585 -0.219 RESID 255 (A): -0.890 -0.065 ----- 0.217 -0.219 0.872 RESID 256 (Q): 0.911 -0.170 ----- 0.759 -0.410 -0.333 RESID 257 (T): -3.582 -0.214 ----- 0.511 1.254 -0.343 RESID 258 (G): 1.096 ----- ----- 0.244 ----- -0.159 RESID 259 (I): -4.393 0.296 ----- 0.034 2.737 -0.058 RESID 260 (A): -24.074 -0.017 ----- 0.087 -1.322 0.991 RESID 261 (V): 1.281 0.232 ----- 0.413 -0.246 0.141 RESID 262 (L): -1.153 -0.115 ----- 0.681 -1.016 0.817 RESID 263 (D): 0.477 0.172 ----- 0.127 -1.567 -1.053 RESID 264 (M): 3.156 0.403 ----- -0.307 -0.507 0.144 RESID 265 (C): -0.323 -0.141 ----- 0.697 -0.344 0.152 RESID 266 (A): 1.271 -0.208 ----- 0.113 -0.264 -0.439 RESID 267 (A): 0.271 -0.000 ----- -0.020 -0.390 -0.718 RESID 268 (L): -0.880 -0.122 ----- -0.078 -0.823 -0.234 RESID 269 (K): -0.135 -0.279 ----- 0.099 0.643 0.194 RESID 270 (E): -3.308 -0.056 ----- -0.362 -0.574 -0.642 RESID 271 (L): 0.224 0.008 ----- -0.075 0.407 -0.528 RESID 272 (L): 2.203 -0.159 ----- 0.252 -0.571 -0.264 RESID 273 (Q): -2.009 0.116 ----- 1.490 0.260 -0.146 RESID 274 (N): -0.971 0.051 ----- 0.048 -1.241 0.582 RESID 275 (G): -0.332 ----- ----- -0.542 ----- -0.491 RESID 276 (M): -0.426 -0.227 ----- 0.709 0.143 0.404 RESID 277 (N): -2.968 -0.430 ----- -0.785 0.511 0.724 RESID 278 (G): -1.188 ----- ----- 0.865 ----- 0.247 RESID 279 (R): 1.078 -0.409 ----- 1.338 -1.747 -0.468 RESID 280 (T): -4.463 -0.241 ----- -0.914 0.875 -0.486 RESID 281 (I): 0.435 -0.371 ----- 0.672 0.152 0.304 RESID 282 (L): 8.952 -0.539 ----- 1.112 -1.776 2.296 RESID 283 (G): -3.800 ----- ----- 0.291 ----- 0.422 RESID 284 (S): 3.407 0.158 ----- 0.978 0.959 0.755 RESID 285 (T): -0.497 -0.217 ----- -0.872 0.199 0.162 RESID 286 (I): 0.861 -0.191 ----- -0.521 0.979 0.545 RESID 287 (L): 5.663 -0.028 ----- 1.599 -3.648 0.018 RESID 288 (E): ----- -0.538 ----- 1.218 -2.755 ----- RESID 289 (D): 0.652 -0.095 ----- -1.873 1.013 -0.535 RESID 290 (E): -2.063 -0.200 ----- -0.789 0.558 -1.005 RESID 291 (F): 1.749 0.299 ----- -1.773 0.278 0.765 RESID 292 (T): -9.249 0.196 ----- -0.913 -0.356 0.470 RESID 293 (P): ----- -0.698 ----- 2.775 -1.094 ----- RESID 294 (F): -0.280 0.062 ----- 0.196 0.074 -1.494 RESID 295 (D): -0.268 -0.072 ----- 0.474 0.253 -0.621 RESID 296 (V): 5.241 -0.494 ----- 4.056 0.978 0.105 RESID 297 (V): 4.846 -0.196 ----- 3.255 0.229 1.030 RESID 298 (R): -0.324 -0.165 ----- 2.179 -0.409 0.352 RESID 299 (Q): -3.054 -0.015 ----- 1.040 2.289 -0.831 RESID 300 (C): -5.208 -0.058 ----- 0.924 2.343 -0.166 RESID 301 (S): 0.298 0.124 ----- -1.222 -0.126 -0.243 RESID 302 (G): 4.226 ----- ----- 0.279 ----- 0.564 RESID 303 (V): 2.767 0.154 ----- -1.860 0.815 -0.101 RESID 304 (T): 8.811 0.163 ----- 0.785 -1.608 1.096 RESID 305 (F): 4.382 -0.155 ----- -0.651 -1.041 -0.174 DATA CS_STAT_INFO N RMS: 3.809 ppm Count: 112 Average Difference: -0.186 +/- 3.821 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 125 Average Difference: 0.023 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.124 ppm Count: 118 Average Difference: -0.048 +/- 1.127 ppm DATA CS_STAT_INFO CB RMS: 1.177 ppm Count: 110 Average Difference: -0.043 +/- 1.181 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 113 Average Difference: -0.003 +/- 0.551 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 188 (R): N 121.886 121.886 121.367 0.519 RESID 188 (R): HA 4.242 4.242 4.125 0.117 RESID 188 (R): CA 56.487 56.487 58.755 -2.268 RESID 188 (R): CB 30.857 30.857 30.379 0.478 RESID 188 (R): H 8.475 8.475 8.563 -0.088 RESID 189 (Q): N 121.336 121.336 118.686 2.650 RESID 189 (Q): HA 4.302 4.302 4.266 0.036 RESID 189 (Q): CA 56.366 56.366 58.910 -2.544 RESID 189 (Q): CB 29.254 29.254 28.612 0.642 RESID 189 (Q): H 8.553 8.553 8.359 0.194 RESID 190 (T): N 115.273 115.273 113.481 1.792 RESID 190 (T): HA 4.275 4.275 4.126 0.149 RESID 190 (T): CA 62.066 62.066 64.698 -2.632 RESID 190 (T): CB 69.894 69.894 68.298 1.596 RESID 190 (T): H 8.123 8.123 7.957 0.166 RESID 191 (A): N 126.029 126.029 123.579 2.450 RESID 191 (A): HA 4.247 4.247 4.180 0.067 RESID 191 (A): CA 52.537 52.537 54.109 -1.572 RESID 191 (A): CB 19.183 19.183 18.266 0.917 RESID 191 (A): H 8.284 8.284 8.093 0.191 RESID 192 (Q): N 119.614 119.614 114.944 4.670 RESID 192 (Q): HA 4.217 4.217 4.619 -0.402 RESID 192 (Q): CA 55.685 55.685 54.899 0.786 RESID 192 (Q): CB 29.513 29.513 29.720 -0.207 RESID 192 (Q): H 8.287 8.287 7.561 0.726 RESID 193 (A): N 125.571 125.571 122.950 2.621 RESID 193 (A): HA 4.246 4.246 4.181 0.065 RESID 193 (A): CA 52.537 52.537 54.045 -1.508 RESID 193 (A): CB 19.268 19.268 19.079 0.189 RESID 193 (A): H 8.271 8.271 7.579 0.692 RESID 194 (A): N 123.461 123.461 117.279 6.182 RESID 194 (A): HA 4.250 4.250 4.388 -0.138 RESID 194 (A): CA 52.593 52.593 51.446 1.147 RESID 194 (A): CB 19.324 19.324 20.273 -0.949 RESID 194 (A): H 8.275 8.275 7.383 0.892 RESID 195 (G): N 108.312 108.312 110.615 -2.303 RESID 195 (G): CA 45.219 45.219 46.780 -1.561 RESID 195 (G): H 8.328 8.328 9.039 -0.711 RESID 196 (T): N 112.710 112.710 113.545 -0.835 RESID 196 (T): HA 4.334 4.334 4.334 -0.000 RESID 196 (T): CA 61.471 61.471 62.748 -1.278 RESID 196 (T): CB 69.894 69.894 69.506 0.388 RESID 196 (T): H 7.998 7.998 7.843 0.155 RESID 197 (D): N 122.862 122.862 121.293 1.569 RESID 197 (D): HA 4.609 4.609 4.827 -0.218 RESID 197 (D): CA 54.262 54.262 52.603 1.659 RESID 197 (D): CB 41.135 41.135 43.462 -2.327 RESID 197 (D): H 8.404 8.404 7.830 0.574 RESID 198 (T): N 114.709 114.709 112.269 2.440 RESID 198 (T): HA 4.400 4.400 5.151 -0.751 RESID 198 (T): CA 61.223 61.223 60.541 0.682 RESID 198 (T): CB 70.490 70.490 70.584 -0.094 RESID 198 (T): H 7.895 7.895 8.140 -0.245 RESID 199 (T): N 122.785 122.785 116.987 5.798 RESID 199 (T): HA 3.961 3.961 4.502 -0.541 RESID 199 (T): CA 63.286 63.286 61.417 1.869 RESID 199 (T): CB 68.958 68.958 71.061 -2.103 RESID 199 (T): H 8.354 8.354 7.874 0.480 RESID 200 (I): N 127.902 127.902 129.555 -1.653 RESID 200 (I): HA 3.807 3.807 4.238 -0.431 RESID 200 (I): CA 60.965 60.965 61.384 -0.419 RESID 200 (I): CB 35.860 35.860 35.888 -0.028 RESID 200 (I): H 9.362 9.362 9.306 0.056 RESID 201 (T): N 130.379 130.379 123.474 6.905 RESID 201 (T): HA 3.521 3.521 4.037 -0.516 RESID 201 (T): CA 66.637 66.637 67.170 -0.533 RESID 201 (T): CB 67.411 67.411 68.541 -1.130 RESID 201 (T): H 7.834 7.834 8.218 -0.384 RESID 202 (L): N 120.049 120.049 121.189 -1.140 RESID 202 (L): HA 3.715 3.715 4.064 -0.349 RESID 202 (L): CA 58.387 58.387 58.577 -0.190 RESID 202 (L): CB 43.148 43.148 41.220 1.928 RESID 202 (L): H 8.913 8.913 8.488 0.425 RESID 203 (N): N 117.390 117.390 117.736 -0.346 RESID 203 (N): HA 4.594 4.594 4.651 -0.057 RESID 203 (N): CA 54.520 54.520 56.078 -1.558 RESID 203 (N): CB 37.246 37.246 37.922 -0.676 RESID 203 (N): H 6.926 6.926 8.020 -1.094 RESID 204 (V): N 123.434 123.434 122.414 1.020 RESID 204 (V): HA 4.242 4.242 4.086 0.156 RESID 204 (V): CA 66.236 66.236 66.687 -0.451 RESID 204 (V): CB 31.605 31.605 31.769 -0.164 RESID 204 (V): H 7.660 7.660 7.822 -0.162 RESID 205 (L): N 117.301 117.301 120.258 -2.957 RESID 205 (L): HA 3.945 3.945 3.879 0.066 RESID 205 (L): CA 58.408 58.408 58.490 -0.082 RESID 205 (L): CB 42.918 42.918 41.113 1.805 RESID 205 (L): H 8.573 8.573 8.536 0.037 RESID 206 (A): N 120.290 120.290 121.972 -1.682 RESID 206 (A): HA 4.012 4.012 4.196 -0.184 RESID 206 (A): CA 56.195 56.195 55.257 0.938 RESID 206 (A): CB 17.911 17.911 18.154 -0.243 RESID 206 (A): H 8.188 8.188 8.529 -0.341 RESID 207 (W): N 121.219 121.219 120.892 0.327 RESID 207 (W): HA 4.110 4.110 4.176 -0.066 RESID 207 (W): CA 61.224 61.224 62.392 -1.167 RESID 207 (W): CB 28.712 28.712 29.380 -0.668 RESID 207 (W): H 8.406 8.406 8.440 -0.034 RESID 208 (L): HA 3.517 3.517 3.645 -0.128 RESID 208 (L): CA 57.897 57.897 57.940 -0.043 RESID 208 (L): CB 40.880 40.880 41.347 -0.467 RESID 208 (L): H 8.620 8.620 8.701 -0.081 RESID 209 (Y): N 117.656 117.656 119.238 -1.582 RESID 209 (Y): HA 3.956 3.956 4.106 -0.150 RESID 209 (Y): CA 64.704 64.704 62.011 2.693 RESID 209 (Y): CB 38.793 38.793 37.597 1.196 RESID 209 (Y): H 8.368 8.368 8.586 -0.218 RESID 210 (A): N 122.658 122.658 121.313 1.345 RESID 210 (A): HA 3.837 3.837 3.819 0.018 RESID 210 (A): CA 55.036 55.036 54.882 0.154 RESID 210 (A): CB 17.311 17.311 17.640 -0.329 RESID 210 (A): H 8.461 8.461 8.249 0.212 RESID 211 (A): N 123.868 123.868 121.729 2.139 RESID 211 (A): HA 3.761 3.761 3.732 0.029 RESID 211 (A): CA 55.551 55.551 54.799 0.752 RESID 211 (A): CB 17.992 17.992 18.168 -0.176 RESID 211 (A): H 8.564 8.564 7.749 0.815 RESID 212 (V): N 119.783 119.783 119.409 0.374 RESID 212 (V): HA 3.487 3.487 3.662 -0.175 RESID 212 (V): CA 66.576 66.576 66.659 -0.083 RESID 212 (V): CB 31.575 31.575 31.571 0.004 RESID 212 (V): H 8.008 8.008 8.085 -0.077 RESID 213 (I): N 124.428 124.428 118.261 6.167 RESID 213 (I): HA 3.559 3.559 3.670 -0.111 RESID 213 (I): CA 65.526 65.526 64.487 1.039 RESID 213 (I): CB 37.902 37.902 37.582 0.320 RESID 213 (I): H 8.576 8.576 8.245 0.331 RESID 214 (N): N 116.563 116.563 116.124 0.439 RESID 214 (N): HA 4.565 4.565 4.594 -0.029 RESID 214 (N): CA 54.579 54.579 54.872 -0.293 RESID 214 (N): CB 40.340 40.340 40.321 0.019 RESID 214 (N): H 7.714 7.714 8.035 -0.321 RESID 215 (G): N 107.004 107.004 106.384 0.620 RESID 215 (G): CA 45.683 45.683 44.973 0.710 RESID 215 (G): H 7.861 7.861 8.351 -0.490 RESID 216 (D): N 125.780 125.780 124.594 1.186 RESID 216 (D): HA 5.019 5.019 4.649 0.370 RESID 216 (D): CA 53.643 53.643 54.984 -1.341 RESID 216 (D): CB 41.561 41.561 40.331 1.230 RESID 216 (D): H 8.560 8.560 7.867 0.693 RESID 217 (R): N 115.297 115.297 120.693 -5.396 RESID 217 (R): HA 3.711 3.711 3.088 0.623 RESID 217 (R): CA 54.520 54.520 55.169 -0.649 RESID 217 (R): CB 32.116 32.116 30.900 1.216 RESID 217 (R): H 7.984 7.984 7.467 0.517 RESID 218 (W): N 119.754 119.754 119.998 -0.244 RESID 218 (W): HA 4.120 4.120 4.275 -0.155 RESID 218 (W): CA 58.387 58.387 57.640 0.747 RESID 218 (W): CB 28.372 28.372 28.101 0.272 RESID 218 (W): H 7.368 7.368 7.290 0.078 RESID 219 (F): HA 3.919 3.919 4.607 -0.688 RESID 219 (F): CA 55.315 55.315 56.082 -0.767 RESID 219 (F): CB 37.277 37.277 37.471 -0.194 RESID 220 (L): N 122.632 122.632 121.054 1.578 RESID 220 (L): HA 3.931 3.931 4.081 -0.150 RESID 220 (L): CA 55.315 55.315 55.252 0.063 RESID 220 (L): CB 40.790 40.790 41.967 -1.177 RESID 220 (L): H 6.447 6.447 7.119 -0.672 RESID 221 (N): N 119.503 119.503 119.298 0.205 RESID 221 (N): HA 4.709 4.709 4.801 -0.092 RESID 221 (N): CA 52.026 52.026 51.979 0.047 RESID 221 (N): CB 40.598 40.598 40.282 0.316 RESID 221 (N): H 8.105 8.105 8.351 -0.246 RESID 222 (R): N 116.408 116.408 118.615 -2.207 RESID 222 (R): HA 4.293 4.293 4.186 0.107 RESID 222 (R): CA 55.600 55.600 56.522 -0.922 RESID 222 (R): CB 28.997 28.997 29.239 -0.242 RESID 222 (R): H 8.099 8.099 8.360 -0.261 RESID 223 (F): N 120.398 120.398 117.856 2.542 RESID 223 (F): HA 4.813 4.813 4.922 -0.109 RESID 223 (F): CA 56.081 56.081 55.961 0.120 RESID 223 (F): CB 40.085 40.085 41.466 -1.381 RESID 223 (F): H 7.842 7.842 7.423 0.419 RESID 224 (T): N 112.040 112.040 111.757 0.283 RESID 224 (T): HA 4.653 4.653 4.813 -0.160 RESID 224 (T): CA 60.708 60.708 60.225 0.483 RESID 224 (T): CB 71.000 71.000 70.604 0.396 RESID 224 (T): H 8.231 8.231 8.391 -0.160 RESID 225 (T): N 116.627 116.627 115.525 1.102 RESID 225 (T): HA 4.925 4.925 4.700 0.225 RESID 225 (T): CA 59.677 59.677 60.115 -0.438 RESID 225 (T): CB 69.989 69.989 70.398 -0.409 RESID 225 (T): H 8.107 8.107 8.214 -0.107 RESID 226 (T): N 111.263 111.263 116.677 -5.414 RESID 226 (T): HA 4.727 4.727 4.519 0.208 RESID 226 (T): CA 59.740 59.740 61.732 -1.992 RESID 226 (T): CB 72.052 72.052 70.291 1.761 RESID 226 (T): H 8.481 8.481 8.293 0.188 RESID 227 (L): N 123.989 123.989 125.161 -1.172 RESID 227 (L): HA 3.986 3.986 4.163 -0.177 RESID 227 (L): CA 58.903 58.903 58.490 0.413 RESID 227 (L): CB 41.561 41.561 42.177 -0.616 RESID 227 (L): H 9.259 9.259 8.783 0.476 RESID 228 (N): N 115.183 115.183 116.931 -1.748 RESID 228 (N): HA 4.435 4.435 4.417 0.018 RESID 228 (N): CA 56.961 56.961 57.305 -0.344 RESID 228 (N): CB 38.497 38.497 38.150 0.347 RESID 228 (N): H 8.598 8.598 8.485 0.113 RESID 229 (D): N 118.746 118.746 120.305 -1.559 RESID 229 (D): HA 4.367 4.367 4.437 -0.070 RESID 229 (D): CA 57.387 57.387 57.195 0.192 RESID 229 (D): CB 40.625 40.625 40.922 -0.297 RESID 229 (D): H 7.847 7.847 7.936 -0.089 RESID 230 (F): N 120.193 120.193 121.043 -0.850 RESID 230 (F): HA 3.808 3.808 4.103 -0.295 RESID 230 (F): CA 62.747 62.747 61.810 0.937 RESID 230 (F): CB 38.753 38.753 39.215 -0.462 RESID 230 (F): H 8.547 8.547 8.417 0.130 RESID 231 (N): N 118.852 118.852 118.435 0.417 RESID 231 (N): HA 4.472 4.472 4.252 0.220 RESID 231 (N): CA 55.344 55.344 56.190 -0.846 RESID 231 (N): CB 37.391 37.391 38.069 -0.678 RESID 231 (N): H 8.727 8.727 8.546 0.181 RESID 232 (L): N 120.221 120.221 120.817 -0.596 RESID 232 (L): HA 4.065 4.065 4.012 0.053 RESID 232 (L): CA 58.152 58.152 58.173 -0.021 RESID 232 (L): CB 42.071 42.071 41.779 0.292 RESID 232 (L): H 7.516 7.516 8.473 -0.957 RESID 233 (V): N 119.649 119.649 118.838 0.811 RESID 233 (V): HA 3.604 3.604 3.551 0.053 RESID 233 (V): CA 65.864 65.864 66.213 -0.349 RESID 233 (V): CB 31.575 31.575 31.199 0.376 RESID 233 (V): H 6.987 6.987 7.854 -0.867 RESID 234 (A): N 122.056 122.056 122.053 0.003 RESID 234 (A): HA 3.451 3.451 3.838 -0.387 RESID 234 (A): CA 55.741 55.741 55.052 0.689 RESID 234 (A): CB 16.971 16.971 18.136 -1.165 RESID 234 (A): H 8.480 8.480 8.119 0.361 RESID 235 (M): N 114.180 114.180 118.237 -4.057 RESID 235 (M): HA 4.272 4.272 4.037 0.235 RESID 235 (M): CA 59.003 59.003 59.137 -0.134 RESID 235 (M): CB 32.967 32.967 32.519 0.448 RESID 235 (M): H 7.950 7.950 8.445 -0.495 RESID 236 (K): N 120.217 120.217 119.975 0.242 RESID 236 (K): HA 3.945 3.945 3.820 0.125 RESID 236 (K): CA 58.378 58.378 58.608 -0.230 RESID 236 (K): CB 31.833 31.833 32.315 -0.482 RESID 236 (K): H 7.378 7.378 7.978 -0.600 RESID 237 (Y): N 115.853 115.853 114.388 1.465 RESID 237 (Y): HA 4.462 4.462 4.660 -0.198 RESID 237 (Y): CA 58.293 58.293 56.575 1.718 RESID 237 (Y): CB 38.668 38.668 38.249 0.419 RESID 237 (Y): H 7.392 7.392 7.381 0.011 RESID 238 (N): N 115.965 115.965 116.389 -0.424 RESID 238 (N): HA 4.403 4.403 4.374 0.029 RESID 238 (N): CA 54.834 54.834 54.440 0.394 RESID 238 (N): CB 36.881 36.881 37.665 -0.784 RESID 238 (N): H 7.914 7.914 7.911 0.003 RESID 239 (Y): N 120.379 120.379 118.107 2.272 RESID 239 (Y): HA 4.675 4.675 4.476 0.199 RESID 239 (Y): CA 57.387 57.387 58.879 -1.492 RESID 239 (Y): CB 37.788 37.788 38.538 -0.750 RESID 239 (Y): H 8.341 8.341 8.163 0.178 RESID 240 (E): N 122.559 122.559 122.859 -0.300 RESID 240 (E): HA 4.317 4.317 4.331 -0.014 RESID 240 (E): CA 54.579 54.579 55.814 -1.235 RESID 240 (E): CB 30.802 30.802 29.711 1.091 RESID 240 (E): H 8.114 8.114 8.610 -0.496 RESID 241 (P): HA 4.314 4.314 4.455 -0.141 RESID 241 (P): CA 62.973 62.973 62.738 0.235 RESID 241 (P): CB 31.917 31.917 32.491 -0.574 RESID 242 (L): N 124.468 124.468 121.353 3.115 RESID 242 (L): HA 5.200 5.200 4.678 0.522 RESID 242 (L): CA 53.747 53.747 54.020 -0.273 RESID 242 (L): CB 45.560 45.560 46.076 -0.516 RESID 242 (L): H 9.650 9.650 9.292 0.358 RESID 243 (T): N 116.700 116.700 114.120 2.580 RESID 243 (T): HA 4.664 4.664 4.762 -0.098 RESID 243 (T): CA 59.429 59.429 60.214 -0.785 RESID 243 (T): CB 71.851 71.851 71.746 0.105 RESID 243 (T): H 9.279 9.279 8.552 0.727 RESID 244 (Q): N 119.764 119.764 121.028 -1.264 RESID 244 (Q): HA 3.827 3.827 4.053 -0.226 RESID 244 (Q): CA 58.130 58.130 59.865 -1.735 RESID 244 (Q): CB 27.777 27.777 28.346 -0.569 RESID 244 (Q): H 8.959 8.959 8.894 0.065 RESID 245 (D): N 117.059 117.059 117.362 -0.303 RESID 245 (D): HA 4.325 4.325 4.345 -0.020 RESID 245 (D): CA 57.301 57.301 57.146 0.155 RESID 245 (D): CB 40.029 40.029 40.486 -0.457 RESID 245 (D): H 7.838 7.838 8.788 -0.950 RESID 246 (H): N 119.076 119.076 118.813 0.263 RESID 246 (H): HA 4.296 4.296 4.384 -0.088 RESID 246 (H): CA 58.645 58.645 59.210 -0.565 RESID 246 (H): CB 32.864 32.864 29.993 2.871 RESID 246 (H): H 7.333 7.333 7.500 -0.167 RESID 247 (V): N 118.215 118.215 119.789 -1.574 RESID 247 (V): HA 3.400 3.400 3.699 -0.299 RESID 247 (V): CA 67.257 67.257 66.836 0.421 RESID 247 (V): CB 31.010 31.010 31.642 -0.632 RESID 247 (V): H 7.565 7.565 8.329 -0.764 RESID 248 (D): N 119.651 119.651 120.689 -1.038 RESID 248 (D): HA 4.358 4.358 4.369 -0.011 RESID 248 (D): CA 57.557 57.557 57.461 0.096 RESID 248 (D): CB 40.027 40.027 40.926 -0.899 RESID 248 (D): H 8.142 8.142 8.332 -0.190 RESID 249 (I): N 123.545 123.545 119.878 3.667 RESID 249 (I): HA 3.756 3.756 3.910 -0.154 RESID 249 (I): CA 64.832 64.832 64.532 0.300 RESID 249 (I): CB 37.817 37.817 38.135 -0.318 RESID 249 (I): H 8.017 8.017 7.789 0.228 RESID 250 (L): N 117.125 117.125 117.407 -0.282 RESID 250 (L): HA 4.094 4.094 4.283 -0.189 RESID 250 (L): CA 55.004 55.004 55.085 -0.081 RESID 250 (L): CB 42.662 42.662 41.369 1.293 RESID 250 (L): H 7.217 7.217 7.761 -0.544 RESID 251 (G): N 108.388 108.388 109.301 -0.913 RESID 251 (G): CA 48.708 48.708 48.500 0.208 RESID 251 (G): H 7.794 7.794 8.260 -0.466 RESID 252 (P): HA 4.243 4.243 4.195 0.048 RESID 252 (P): CA 66.036 66.036 64.814 1.222 RESID 252 (P): CB 32.172 32.172 31.196 0.976 RESID 253 (L): N 117.852 117.852 115.633 2.219 RESID 253 (L): HA 3.866 3.866 4.314 -0.448 RESID 253 (L): CA 57.301 57.301 55.755 1.546 RESID 253 (L): CB 40.539 40.539 42.333 -1.794 RESID 253 (L): H 7.344 7.344 7.656 -0.312 RESID 254 (S): N 117.191 117.191 116.469 0.722 RESID 254 (S): HA 4.154 4.154 4.369 -0.215 RESID 254 (S): CA 60.705 60.705 61.228 -0.523 RESID 254 (S): CB 63.286 63.286 63.175 0.111 RESID 254 (S): H 7.883 7.883 7.941 -0.058 RESID 255 (A): N 123.895 123.895 124.154 -0.259 RESID 255 (A): HA 4.078 4.078 4.067 0.011 RESID 255 (A): CA 54.749 54.749 54.661 0.088 RESID 255 (A): CB 17.992 17.992 18.161 -0.169 RESID 255 (A): H 8.592 8.592 7.920 0.672 RESID 256 (Q): N 116.528 116.528 116.022 0.506 RESID 256 (Q): HA 4.011 4.011 4.207 -0.196 RESID 256 (Q): CA 58.634 58.634 57.896 0.738 RESID 256 (Q): CB 28.939 28.939 29.217 -0.278 RESID 256 (Q): H 7.744 7.744 8.097 -0.353 RESID 257 (T): N 103.056 103.056 109.451 -6.395 RESID 257 (T): HA 4.277 4.277 4.433 -0.156 RESID 257 (T): CA 62.236 62.236 62.674 -0.438 RESID 257 (T): CB 72.277 72.277 70.103 2.174 RESID 257 (T): H 7.401 7.401 8.147 -0.746 RESID 258 (G): N 111.697 111.697 110.788 0.909 RESID 258 (G): CA 45.900 45.900 45.461 0.439 RESID 258 (G): H 8.113 8.113 8.193 -0.080 RESID 259 (I): N 120.078 120.078 123.321 -3.243 RESID 259 (I): HA 4.451 4.451 4.206 0.245 RESID 259 (I): CA 58.903 58.903 58.710 0.193 RESID 259 (I): CB 38.497 38.497 35.841 2.656 RESID 259 (I): H 7.598 7.598 7.620 -0.022 RESID 260 (A): N 107.454 107.454 131.880 -24.426 RESID 260 (A): HA 4.178 4.178 4.339 -0.161 RESID 260 (A): CA 52.622 52.622 52.496 0.126 RESID 260 (A): CB 18.417 18.417 19.527 -1.110 RESID 260 (A): H 9.477 9.477 8.327 1.150 RESID 261 (V): N 124.569 124.569 121.911 2.658 RESID 261 (V): HA 4.095 4.095 3.853 0.242 RESID 261 (V): CA 66.637 66.637 65.649 0.988 RESID 261 (V): CB 31.575 31.575 31.719 -0.144 RESID 261 (V): H 8.927 8.927 8.725 0.202 RESID 262 (L): N 117.285 117.285 118.506 -1.221 RESID 262 (L): HA 3.827 3.827 4.005 -0.178 RESID 262 (L): CA 58.067 58.067 57.187 0.880 RESID 262 (L): CB 39.774 39.774 40.826 -1.052 RESID 262 (L): H 8.949 8.949 8.117 0.832 RESID 263 (D): N 120.854 120.854 121.285 -0.431 RESID 263 (D): HA 4.639 4.639 4.681 -0.042 RESID 263 (D): CA 57.131 57.131 56.807 0.324 RESID 263 (D): CB 39.178 39.178 40.358 -1.180 RESID 263 (D): H 7.011 7.011 7.918 -0.907 RESID 264 (M): N 124.661 124.661 120.581 4.080 RESID 264 (M): HA 4.343 4.343 4.147 0.196 RESID 264 (M): CA 57.131 57.131 57.838 -0.707 RESID 264 (M): CB 31.172 31.172 31.945 -0.773 RESID 264 (M): H 8.025 8.025 8.225 -0.200 RESID 265 (C): N 117.740 117.740 118.705 -0.965 RESID 265 (C): HA 3.534 3.534 3.705 -0.171 RESID 265 (C): CA 64.317 64.317 63.641 0.676 RESID 265 (C): CB 25.564 25.564 26.038 -0.475 RESID 265 (C): H 8.703 8.703 8.437 0.266 RESID 266 (A): N 123.346 123.346 121.715 1.631 RESID 266 (A): HA 3.884 3.884 4.086 -0.202 RESID 266 (A): CA 55.174 55.174 54.946 0.229 RESID 266 (A): CB 17.911 17.911 18.027 -0.116 RESID 266 (A): H 7.745 7.745 8.119 -0.374 RESID 267 (A): N 122.668 122.668 122.615 0.053 RESID 267 (A): HA 4.236 4.236 4.213 0.023 RESID 267 (A): CA 54.778 54.778 54.844 -0.066 RESID 267 (A): CB 18.247 18.247 18.711 -0.464 RESID 267 (A): H 7.513 7.513 8.094 -0.581 RESID 268 (L): N 119.844 119.844 120.687 -0.843 RESID 268 (L): HA 3.924 3.924 4.006 -0.082 RESID 268 (L): CA 57.613 57.613 57.582 0.031 RESID 268 (L): CB 40.681 40.681 41.408 -0.727 RESID 268 (L): H 8.304 8.304 8.489 -0.185 RESID 269 (K): N 119.140 119.140 119.014 0.126 RESID 269 (K): HA 3.629 3.629 3.941 -0.312 RESID 269 (K): CA 60.279 60.279 60.040 0.239 RESID 269 (K): CB 33.052 33.052 32.435 0.617 RESID 269 (K): H 8.881 8.881 8.659 0.222 RESID 270 (E): N 116.647 116.647 118.798 -2.151 RESID 270 (E): HA 4.085 4.085 4.193 -0.108 RESID 270 (E): CA 58.903 58.903 58.901 0.002 RESID 270 (E): CB 29.223 29.223 30.131 -0.908 RESID 270 (E): H 7.107 7.107 7.616 -0.509 RESID 271 (L): N 120.657 120.657 121.286 -0.629 RESID 271 (L): HA 3.992 3.992 4.041 -0.049 RESID 271 (L): CA 57.872 57.872 57.838 0.034 RESID 271 (L): CB 42.326 42.326 42.059 0.267 RESID 271 (L): H 7.757 7.757 8.257 -0.500 RESID 272 (L): N 119.651 119.651 118.197 1.454 RESID 272 (L): HA 3.535 3.535 3.919 -0.384 RESID 272 (L): CA 57.356 57.356 56.745 0.611 RESID 272 (L): CB 40.880 40.880 42.082 -1.202 RESID 272 (L): H 8.336 8.336 8.284 0.052 RESID 273 (Q): N 113.087 113.087 114.829 -1.742 RESID 273 (Q): HA 4.099 4.099 4.194 -0.095 RESID 273 (Q): CA 58.387 58.387 56.640 1.747 RESID 273 (Q): CB 30.159 30.159 31.442 -1.283 RESID 273 (Q): H 7.422 7.422 7.552 -0.130 RESID 274 (N): N 113.925 113.925 115.175 -1.250 RESID 274 (N): HA 4.921 4.921 4.942 -0.021 RESID 274 (N): CA 53.747 53.747 53.861 -0.114 RESID 274 (N): CB 40.625 40.625 42.315 -1.690 RESID 274 (N): H 8.388 8.388 8.565 -0.177 RESID 275 (G): N 109.040 109.040 108.880 0.160 RESID 275 (G): CA 44.709 44.709 44.547 0.162 RESID 275 (G): H 7.698 7.698 7.989 -0.291 RESID 276 (M): N 115.183 115.183 117.844 -2.661 RESID 276 (M): HA 4.434 4.434 4.108 0.326 RESID 276 (M): CA 56.791 56.791 56.147 0.644 RESID 276 (M): CB 33.637 33.637 32.259 1.378 RESID 276 (M): H 8.599 8.599 8.532 0.067 RESID 277 (N): N 118.020 118.020 118.975 -0.955 RESID 277 (N): HA 4.301 4.301 4.611 -0.310 RESID 277 (N): CA 53.983 53.983 54.782 -0.799 RESID 277 (N): CB 37.987 37.987 38.851 -0.864 RESID 277 (N): H 9.033 9.033 8.643 0.390 RESID 278 (G): N 104.906 104.906 107.082 -2.176 RESID 278 (G): CA 45.645 45.645 44.919 0.726 RESID 278 (G): H 8.538 8.538 8.115 0.423 RESID 279 (R): N 120.056 120.056 120.416 -0.360 RESID 279 (R): HA 4.237 4.237 4.617 -0.380 RESID 279 (R): CA 55.344 55.344 53.595 1.749 RESID 279 (R): CB 31.491 31.491 32.725 -1.234 RESID 279 (R): H 7.257 7.257 7.685 -0.428 RESID 280 (T): N 106.223 106.223 111.970 -5.747 RESID 280 (T): HA 5.028 5.028 5.229 -0.201 RESID 280 (T): CA 59.684 59.684 60.893 -1.209 RESID 280 (T): CB 72.787 72.787 71.505 1.282 RESID 280 (T): H 7.726 7.726 8.253 -0.527 RESID 281 (I): N 121.214 121.214 120.876 0.338 RESID 281 (I): HA 4.301 4.301 4.619 -0.318 RESID 281 (I): CA 62.066 62.066 60.735 1.331 RESID 281 (I): CB 40.539 40.539 41.379 -0.840 RESID 281 (I): H 8.761 8.761 8.953 -0.192 RESID 282 (L): N 128.347 128.347 125.546 2.801 RESID 282 (L): HA 3.850 3.850 3.917 -0.067 RESID 282 (L): CA 55.344 55.344 55.856 -0.512 RESID 282 (L): CB 40.539 40.539 39.691 0.848 RESID 282 (L): H 9.905 9.905 9.640 0.265 RESID 283 (G): N 103.322 103.322 103.392 -0.070 RESID 283 (G): CA 45.645 45.645 44.793 0.852 RESID 283 (G): H 8.937 8.937 8.532 0.405 RESID 284 (S): N 116.619 116.619 115.623 0.996 RESID 284 (S): HA 4.950 4.950 5.018 -0.068 RESID 284 (S): CA 56.961 56.961 56.003 0.958 RESID 284 (S): CB 65.044 65.044 64.959 0.085 RESID 284 (S): H 8.612 8.612 8.060 0.552 RESID 285 (T): N 114.513 114.513 117.528 -3.015 RESID 285 (T): HA 4.598 4.598 4.423 0.175 RESID 285 (T): CA 61.739 61.739 62.474 -0.735 RESID 285 (T): CB 69.214 69.214 68.730 0.484 RESID 285 (T): H 8.601 8.601 8.685 -0.084 RESID 286 (I): N 117.511 117.511 116.198 1.313 RESID 286 (I): HA 4.496 4.496 4.667 -0.171 RESID 286 (I): CA 59.173 59.173 59.252 -0.079 RESID 286 (I): CB 41.887 41.887 40.774 1.113 RESID 286 (I): H 7.931 7.931 7.454 0.477 RESID 287 (L): N 121.101 121.101 116.468 4.633 RESID 287 (L): HA 4.157 4.157 4.183 -0.026 RESID 287 (L): CA 54.520 54.520 53.161 1.359 RESID 287 (L): CB 40.083 40.083 43.965 -3.882 RESID 287 (L): H 8.025 8.025 8.072 -0.047 RESID 288 (E): HA 3.720 3.720 4.293 -0.574 RESID 288 (E): CA 55.770 55.770 54.589 1.181 RESID 288 (E): CB 29.904 29.904 32.754 -2.850 RESID 289 (D): N 121.287 121.287 120.437 0.850 RESID 289 (D): HA 4.513 4.513 4.639 -0.126 RESID 289 (D): CA 52.281 52.281 54.174 -1.893 RESID 289 (D): CB 42.922 42.922 41.909 1.013 RESID 289 (D): H 8.014 8.014 8.565 -0.551 RESID 290 (E): N 118.245 118.245 120.237 -1.992 RESID 290 (E): HA 3.904 3.904 4.051 -0.147 RESID 290 (E): CA 57.614 57.614 58.480 -0.866 RESID 290 (E): CB 30.499 30.499 29.889 0.610 RESID 290 (E): H 7.432 7.432 8.447 -1.015 RESID 291 (F): N 120.606 120.606 119.245 1.361 RESID 291 (F): HA 4.838 4.838 4.504 0.334 RESID 291 (F): CA 56.536 56.536 58.126 -1.590 RESID 291 (F): CB 39.774 39.774 39.332 0.442 RESID 291 (F): H 8.835 8.835 8.098 0.737 RESID 292 (T): N 111.349 111.349 117.155 -5.806 RESID 292 (T): HA 4.670 4.670 4.454 0.216 RESID 292 (T): CA 59.344 59.344 60.024 -0.680 RESID 292 (T): CB 69.299 69.299 68.926 0.373 RESID 292 (T): H 8.757 8.757 8.202 0.555 RESID 293 (P): HA 3.988 3.988 4.650 -0.662 RESID 293 (P): CA 65.606 65.606 62.763 2.843 RESID 293 (P): CB 31.321 31.321 32.524 -1.203 RESID 294 (F): N 114.627 114.627 119.741 -5.114 RESID 294 (F): HA 4.201 4.201 4.104 0.097 RESID 294 (F): CA 59.676 59.676 59.318 0.358 RESID 294 (F): CB 38.582 38.582 38.672 -0.090 RESID 294 (F): H 7.310 7.310 8.443 -1.133 RESID 295 (D): N 120.210 120.210 118.825 1.385 RESID 295 (D): HA 4.404 4.404 3.901 0.503 RESID 295 (D): CA 57.098 57.098 54.860 2.238 RESID 295 (D): CB 41.475 41.475 40.745 0.730 RESID 295 (D): H 7.837 7.837 7.782 0.055 RESID 296 (V): N 119.070 119.070 117.428 1.642 RESID 296 (V): HA 3.602 3.602 3.860 -0.258 RESID 296 (V): CA 66.491 66.491 64.396 2.095 RESID 296 (V): CB 31.605 31.605 31.657 -0.052 RESID 296 (V): H 7.945 7.945 8.032 -0.087 RESID 297 (V): N 119.540 119.540 110.057 9.483 RESID 297 (V): HA 3.601 3.601 4.412 -0.811 RESID 297 (V): CA 66.379 66.379 59.971 6.408 RESID 297 (V): CB 31.605 31.605 34.413 -2.808 RESID 297 (V): H 8.109 8.109 7.333 0.776 RESID 298 (R): N 119.680 119.680 120.225 -0.545 RESID 298 (R): HA 4.010 4.010 4.250 -0.240 RESID 298 (R): CA 58.634 58.634 56.958 1.676 RESID 298 (R): CB 30.028 30.028 30.564 -0.536 RESID 298 (R): H 7.710 7.710 8.460 -0.750 RESID 299 (Q): N 117.786 117.786 120.677 -2.891 RESID 299 (Q): HA 4.158 4.158 3.959 0.199 RESID 299 (Q): CA 57.557 57.557 58.316 -0.759 RESID 299 (Q): CB 29.308 29.308 29.514 -0.206 RESID 299 (Q): H 8.033 8.033 8.355 -0.322 RESID 300 (C): N 115.786 115.786 113.333 2.453 RESID 300 (C): HA 4.470 4.470 4.668 -0.198 RESID 300 (C): CA 59.934 59.934 56.556 3.378 RESID 300 (C): CB 28.293 28.293 29.521 -1.228 RESID 300 (C): H 8.071 8.071 7.604 0.467 RESID 301 (S): N 116.258 116.258 115.885 0.373 RESID 301 (S): HA 4.407 4.407 4.466 -0.059 RESID 301 (S): CA 59.485 59.485 60.001 -0.516 RESID 301 (S): CB 63.286 63.286 63.167 0.119 RESID 301 (S): H 7.883 7.883 8.935 -1.052 RESID 302 (G): N 110.709 110.709 107.995 2.714 RESID 302 (G): CA 45.239 45.239 45.257 -0.018 RESID 302 (G): H 8.355 8.355 8.078 0.277 RESID 303 (V): N 119.189 119.189 120.442 -1.253 RESID 303 (V): HA 4.057 4.057 3.836 0.221 RESID 303 (V): CA 62.236 62.236 64.254 -2.018 RESID 303 (V): CB 32.626 32.626 31.132 1.494 RESID 303 (V): H 7.710 7.710 8.322 -0.612 RESID 304 (T): N 118.009 118.009 105.900 12.109 RESID 304 (T): HA 4.279 4.279 4.201 0.078 RESID 304 (T): CA 61.556 61.556 60.418 1.138 RESID 304 (T): CB 69.894 69.894 71.191 -1.297 RESID 304 (T): H 8.109 8.109 7.245 0.864 RESID 305 (F): N 123.287 123.287 117.757 5.530 RESID 305 (F): HA 4.605 4.605 4.769 -0.164 RESID 305 (F): CA 57.727 57.727 57.773 -0.046 RESID 305 (F): CB 39.859 39.859 41.004 -1.145 RESID 305 (F): H 8.298 8.298 8.604 -0.306 N HA C CA CB H RESID 189 (Q): 2.650 0.036 ----- -2.544 0.642 0.194 RESID 190 (T): 1.792 0.149 ----- -2.632 1.596 0.166 RESID 191 (A): 2.450 0.067 ----- -1.572 0.917 0.191 RESID 192 (Q): 4.670 -0.402 ----- 0.786 -0.207 0.726 RESID 193 (A): 2.621 0.065 ----- -1.508 0.189 0.692 RESID 194 (A): 6.182 -0.138 ----- 1.147 -0.949 0.892 RESID 195 (G): -2.303 ----- ----- -1.561 ----- -0.711 RESID 196 (T): -0.835 -0.000 ----- -1.278 0.388 0.155 RESID 197 (D): 1.569 -0.218 ----- 1.659 -2.327 0.574 RESID 198 (T): 2.440 -0.751 ----- 0.682 -0.094 -0.245 RESID 199 (T): 5.798 -0.541 ----- 1.869 -2.103 0.480 RESID 200 (I): -1.653 -0.431 ----- -0.419 -0.028 0.056 RESID 201 (T): 6.905 -0.516 ----- -0.533 -1.130 -0.384 RESID 202 (L): -1.140 -0.349 ----- -0.190 1.928 0.425 RESID 203 (N): -0.346 -0.057 ----- -1.558 -0.676 -1.094 RESID 204 (V): 1.020 0.156 ----- -0.451 -0.164 -0.162 RESID 205 (L): -2.957 0.066 ----- -0.082 1.805 0.037 RESID 206 (A): -1.682 -0.184 ----- 0.938 -0.243 -0.341 RESID 207 (W): 0.327 -0.066 ----- -1.167 -0.668 -0.034 RESID 208 (L): ----- -0.128 ----- -0.043 -0.467 -0.081 RESID 209 (Y): -1.582 -0.150 ----- 2.693 1.196 -0.218 RESID 210 (A): 1.345 0.018 ----- 0.154 -0.329 0.212 RESID 211 (A): 2.139 0.029 ----- 0.752 -0.176 0.815 RESID 212 (V): 0.374 -0.175 ----- -0.083 0.004 -0.077 RESID 213 (I): 6.167 -0.111 ----- 1.039 0.320 0.331 RESID 214 (N): 0.439 -0.029 ----- -0.293 0.019 -0.321 RESID 215 (G): 0.620 ----- ----- 0.710 ----- -0.490 RESID 216 (D): 1.186 0.370 ----- -1.341 1.230 0.693 RESID 217 (R): -5.396 0.623 ----- -0.649 1.216 0.517 RESID 218 (W): -0.244 -0.155 ----- 0.747 0.272 0.078 RESID 219 (F): ----- -0.688 ----- -0.767 -0.194 ----- RESID 220 (L): 1.578 -0.150 ----- 0.063 -1.177 -0.672 RESID 221 (N): 0.205 -0.092 ----- 0.047 0.316 -0.246 RESID 222 (R): -2.207 0.107 ----- -0.922 -0.242 -0.261 RESID 223 (F): 2.542 -0.109 ----- 0.120 -1.381 0.419 RESID 224 (T): 0.283 -0.160 ----- 0.483 0.396 -0.160 RESID 225 (T): 1.102 0.225 ----- -0.438 -0.409 -0.107 RESID 226 (T): -5.414 0.208 ----- -1.992 1.761 0.188 RESID 227 (L): -1.172 -0.177 ----- 0.413 -0.616 0.476 RESID 228 (N): -1.748 0.018 ----- -0.344 0.347 0.113 RESID 229 (D): -1.559 -0.070 ----- 0.192 -0.297 -0.089 RESID 230 (F): -0.850 -0.295 ----- 0.937 -0.462 0.130 RESID 231 (N): 0.417 0.220 ----- -0.846 -0.678 0.181 RESID 232 (L): -0.596 0.053 ----- -0.021 0.292 -0.957 RESID 233 (V): 0.811 0.053 ----- -0.349 0.376 -0.867 RESID 234 (A): 0.003 -0.387 ----- 0.689 -1.165 0.361 RESID 235 (M): -4.057 0.235 ----- -0.134 0.448 -0.495 RESID 236 (K): 0.242 0.125 ----- -0.230 -0.482 -0.600 RESID 237 (Y): 1.465 -0.198 ----- 1.718 0.419 0.011 RESID 238 (N): -0.424 0.029 ----- 0.394 -0.784 0.003 RESID 239 (Y): 2.272 0.199 ----- -1.492 -0.750 0.178 RESID 240 (E): -0.300 -0.014 ----- -1.235 1.091 -0.496 RESID 241 (P): ----- -0.141 ----- 0.235 -0.574 ----- RESID 242 (L): 3.115 0.522 ----- -0.273 -0.516 0.358 RESID 243 (T): 2.580 -0.098 ----- -0.785 0.105 0.727 RESID 244 (Q): -1.264 -0.226 ----- -1.735 -0.569 0.065 RESID 245 (D): -0.303 -0.020 ----- 0.155 -0.457 -0.950 RESID 246 (H): 0.263 -0.088 ----- -0.565 2.871 -0.167 RESID 247 (V): -1.574 -0.299 ----- 0.421 -0.632 -0.764 RESID 248 (D): -1.038 -0.011 ----- 0.096 -0.899 -0.190 RESID 249 (I): 3.667 -0.154 ----- 0.300 -0.318 0.228 RESID 250 (L): -0.282 -0.189 ----- -0.081 1.293 -0.544 RESID 251 (G): -0.913 ----- ----- 0.208 ----- -0.466 RESID 252 (P): ----- 0.048 ----- 1.222 0.976 ----- RESID 253 (L): 2.219 -0.448 ----- 1.546 -1.794 -0.312 RESID 254 (S): 0.722 -0.215 ----- -0.523 0.111 -0.058 RESID 255 (A): -0.259 0.011 ----- 0.088 -0.169 0.672 RESID 256 (Q): 0.506 -0.196 ----- 0.738 -0.278 -0.353 RESID 257 (T): -6.395 -0.156 ----- -0.438 2.174 -0.746 RESID 258 (G): 0.909 ----- ----- 0.439 ----- -0.080 RESID 259 (I): -3.243 0.245 ----- 0.193 2.656 -0.022 RESID 260 (A): -24.426 -0.161 ----- 0.126 -1.110 1.150 RESID 261 (V): 2.658 0.242 ----- 0.988 -0.144 0.202 RESID 262 (L): -1.221 -0.178 ----- 0.880 -1.052 0.832 RESID 263 (D): -0.431 -0.042 ----- 0.324 -1.180 -0.907 RESID 264 (M): 4.080 0.196 ----- -0.707 -0.773 -0.200 RESID 265 (C): -0.965 -0.171 ----- 0.676 -0.475 0.266 RESID 266 (A): 1.631 -0.202 ----- 0.229 -0.116 -0.374 RESID 267 (A): 0.053 0.023 ----- -0.066 -0.464 -0.581 RESID 268 (L): -0.843 -0.082 ----- 0.031 -0.727 -0.185 RESID 269 (K): 0.126 -0.312 ----- 0.239 0.617 0.222 RESID 270 (E): -2.151 -0.108 ----- 0.002 -0.908 -0.509 RESID 271 (L): -0.629 -0.049 ----- 0.034 0.267 -0.500 RESID 272 (L): 1.454 -0.384 ----- 0.611 -1.202 0.052 RESID 273 (Q): -1.742 -0.095 ----- 1.747 -1.283 -0.130 RESID 274 (N): -1.250 -0.021 ----- -0.114 -1.690 -0.177 RESID 275 (G): 0.160 ----- ----- 0.162 ----- -0.291 RESID 276 (M): -2.661 0.326 ----- 0.644 1.378 0.067 RESID 277 (N): -0.955 -0.310 ----- -0.799 -0.864 0.390 RESID 278 (G): -2.176 ----- ----- 0.726 ----- 0.423 RESID 279 (R): -0.360 -0.380 ----- 1.749 -1.234 -0.428 RESID 280 (T): -5.747 -0.201 ----- -1.209 1.282 -0.527 RESID 281 (I): 0.338 -0.318 ----- 1.331 -0.840 -0.192 RESID 282 (L): 2.801 -0.067 ----- -0.512 0.848 0.265 RESID 283 (G): -0.070 ----- ----- 0.852 ----- 0.405 RESID 284 (S): 0.996 -0.068 ----- 0.958 0.085 0.552 RESID 285 (T): -3.015 0.175 ----- -0.735 0.484 -0.084 RESID 286 (I): 1.313 -0.171 ----- -0.079 1.113 0.477 RESID 287 (L): 4.633 -0.026 ----- 1.359 -3.882 -0.047 RESID 288 (E): ----- -0.574 ----- 1.181 -2.850 ----- RESID 289 (D): 0.850 -0.126 ----- -1.893 1.013 -0.551 RESID 290 (E): -1.992 -0.147 ----- -0.866 0.610 -1.015 RESID 291 (F): 1.361 0.334 ----- -1.590 0.442 0.737 RESID 292 (T): -5.806 0.216 ----- -0.680 0.373 0.555 RESID 293 (P): ----- -0.662 ----- 2.843 -1.203 ----- RESID 294 (F): -5.114 0.097 ----- 0.358 -0.090 -1.133 RESID 295 (D): 1.385 0.503 ----- 2.238 0.730 0.055 RESID 296 (V): 1.642 -0.258 ----- 2.095 -0.052 -0.087 RESID 297 (V): 9.483 -0.811 ----- 6.408 -2.808 0.776 RESID 298 (R): -0.545 -0.240 ----- 1.676 -0.536 -0.750 RESID 299 (Q): -2.891 0.199 ----- -0.759 -0.206 -0.322 RESID 300 (C): 2.453 -0.198 ----- 3.378 -1.228 0.467 RESID 301 (S): 0.373 -0.059 ----- -0.516 0.119 -1.052 RESID 302 (G): 2.714 ----- ----- -0.018 ----- 0.277 RESID 303 (V): -1.253 0.221 ----- -2.018 1.494 -0.612 RESID 304 (T): 12.109 0.078 ----- 1.138 -1.297 0.864 RESID 305 (F): 5.530 -0.164 ----- -0.046 -1.145 -0.306 DATA CS_STAT_INFO N RMS: 3.699 ppm Count: 112 Average Difference: -0.145 +/- 3.713 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 125 Average Difference: 0.053 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.252 ppm Count: 118 Average Difference: -0.109 +/- 1.252 ppm DATA CS_STAT_INFO CB RMS: 1.102 ppm Count: 110 Average Difference: 0.137 +/- 1.098 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 113 Average Difference: 0.039 +/- 0.496 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 188 (R): N 121.886 121.886 119.805 2.081 RESID 188 (R): HA 4.242 4.242 4.000 0.242 RESID 188 (R): CA 56.487 56.487 58.757 -2.270 RESID 188 (R): CB 30.857 30.857 30.306 0.551 RESID 188 (R): H 8.475 8.475 8.584 -0.109 RESID 189 (Q): N 121.336 121.336 115.863 5.473 RESID 189 (Q): HA 4.302 4.302 4.251 0.051 RESID 189 (Q): CA 56.366 56.366 57.672 -1.306 RESID 189 (Q): CB 29.254 29.254 28.548 0.706 RESID 189 (Q): H 8.553 8.553 8.460 0.093 RESID 190 (T): N 115.273 115.273 107.707 7.566 RESID 190 (T): HA 4.275 4.275 4.419 -0.144 RESID 190 (T): CA 62.066 62.066 61.510 0.556 RESID 190 (T): CB 69.894 69.894 69.850 0.044 RESID 190 (T): H 8.123 8.123 7.824 0.299 RESID 191 (A): N 126.029 126.029 125.624 0.405 RESID 191 (A): HA 4.247 4.247 4.233 0.014 RESID 191 (A): CA 52.537 52.537 52.946 -0.409 RESID 191 (A): CB 19.183 19.183 19.416 -0.233 RESID 191 (A): H 8.284 8.284 7.832 0.452 RESID 192 (Q): N 119.614 119.614 119.101 0.513 RESID 192 (Q): HA 4.217 4.217 4.731 -0.514 RESID 192 (Q): CA 55.685 55.685 54.906 0.779 RESID 192 (Q): CB 29.513 29.513 32.096 -2.583 RESID 192 (Q): H 8.287 8.287 8.293 -0.006 RESID 193 (A): N 125.571 125.571 122.204 3.367 RESID 193 (A): HA 4.246 4.246 4.806 -0.560 RESID 193 (A): CA 52.537 52.537 51.725 0.812 RESID 193 (A): CB 19.268 19.268 20.739 -1.471 RESID 193 (A): H 8.271 8.271 8.671 -0.400 RESID 194 (A): N 123.461 123.461 122.368 1.093 RESID 194 (A): HA 4.250 4.250 4.106 0.144 RESID 194 (A): CA 52.593 52.593 54.373 -1.780 RESID 194 (A): CB 19.324 19.324 18.475 0.849 RESID 194 (A): H 8.275 8.275 8.506 -0.231 RESID 195 (G): N 108.312 108.312 103.061 5.251 RESID 195 (G): CA 45.219 45.219 45.515 -0.296 RESID 195 (G): H 8.328 8.328 8.037 0.291 RESID 196 (T): N 112.710 112.710 111.347 1.363 RESID 196 (T): HA 4.334 4.334 4.456 -0.122 RESID 196 (T): CA 61.471 61.471 62.140 -0.669 RESID 196 (T): CB 69.894 69.894 70.886 -0.992 RESID 196 (T): H 7.998 7.998 7.757 0.241 RESID 197 (D): N 122.862 122.862 122.925 -0.063 RESID 197 (D): HA 4.609 4.609 4.715 -0.105 RESID 197 (D): CA 54.262 54.262 55.998 -1.736 RESID 197 (D): CB 41.135 41.135 41.472 -0.337 RESID 197 (D): H 8.404 8.404 8.413 -0.009 RESID 198 (T): N 114.709 114.709 109.040 5.669 RESID 198 (T): HA 4.400 4.400 4.953 -0.553 RESID 198 (T): CA 61.223 61.223 60.489 0.734 RESID 198 (T): CB 70.490 70.490 71.923 -1.433 RESID 198 (T): H 7.895 7.895 7.398 0.497 RESID 199 (T): N 122.785 122.785 116.316 6.469 RESID 199 (T): HA 3.961 3.961 4.609 -0.648 RESID 199 (T): CA 63.286 63.286 61.387 1.899 RESID 199 (T): CB 68.958 68.958 71.675 -2.717 RESID 199 (T): H 8.354 8.354 8.443 -0.089 RESID 200 (I): N 127.902 127.902 129.380 -1.478 RESID 200 (I): HA 3.807 3.807 4.231 -0.424 RESID 200 (I): CA 60.965 60.965 61.471 -0.506 RESID 200 (I): CB 35.860 35.860 35.860 -0.000 RESID 200 (I): H 9.362 9.362 9.294 0.068 RESID 201 (T): N 130.379 130.379 122.559 7.820 RESID 201 (T): HA 3.521 3.521 4.068 -0.547 RESID 201 (T): CA 66.637 66.637 67.071 -0.434 RESID 201 (T): CB 67.411 67.411 68.574 -1.163 RESID 201 (T): H 7.834 7.834 8.132 -0.298 RESID 202 (L): N 120.049 120.049 120.830 -0.781 RESID 202 (L): HA 3.715 3.715 4.092 -0.377 RESID 202 (L): CA 58.387 58.387 58.678 -0.291 RESID 202 (L): CB 43.148 43.148 41.279 1.869 RESID 202 (L): H 8.913 8.913 8.576 0.337 RESID 203 (N): N 117.390 117.390 117.499 -0.109 RESID 203 (N): HA 4.594 4.594 4.779 -0.185 RESID 203 (N): CA 54.520 54.520 55.584 -1.064 RESID 203 (N): CB 37.246 37.246 38.094 -0.849 RESID 203 (N): H 6.926 6.926 7.949 -1.023 RESID 204 (V): N 123.434 123.434 122.267 1.167 RESID 204 (V): HA 4.242 4.242 4.062 0.180 RESID 204 (V): CA 66.236 66.236 66.519 -0.283 RESID 204 (V): CB 31.605 31.605 31.458 0.147 RESID 204 (V): H 7.660 7.660 8.049 -0.389 RESID 205 (L): N 117.301 117.301 120.461 -3.160 RESID 205 (L): HA 3.945 3.945 3.875 0.070 RESID 205 (L): CA 58.408 58.408 58.491 -0.083 RESID 205 (L): CB 42.918 42.918 41.045 1.873 RESID 205 (L): H 8.573 8.573 8.725 -0.152 RESID 206 (A): N 120.290 120.290 121.945 -1.655 RESID 206 (A): HA 4.012 4.012 4.196 -0.184 RESID 206 (A): CA 56.195 56.195 55.211 0.984 RESID 206 (A): CB 17.911 17.911 18.124 -0.213 RESID 206 (A): H 8.188 8.188 8.234 -0.046 RESID 207 (W): N 121.219 121.219 121.046 0.173 RESID 207 (W): HA 4.110 4.110 4.188 -0.078 RESID 207 (W): CA 61.224 61.224 61.975 -0.751 RESID 207 (W): CB 28.712 28.712 29.328 -0.616 RESID 207 (W): H 8.406 8.406 8.438 -0.032 RESID 208 (L): HA 3.517 3.517 3.495 0.022 RESID 208 (L): CA 57.897 57.897 58.077 -0.180 RESID 208 (L): CB 40.880 40.880 41.294 -0.414 RESID 208 (L): H 8.620 8.620 8.703 -0.083 RESID 209 (Y): N 117.656 117.656 118.891 -1.235 RESID 209 (Y): HA 3.956 3.956 4.072 -0.116 RESID 209 (Y): CA 64.704 64.704 61.714 2.990 RESID 209 (Y): CB 38.793 38.793 37.505 1.288 RESID 209 (Y): H 8.368 8.368 8.521 -0.153 RESID 210 (A): N 122.658 122.658 121.140 1.518 RESID 210 (A): HA 3.837 3.837 3.840 -0.003 RESID 210 (A): CA 55.036 55.036 54.836 0.200 RESID 210 (A): CB 17.311 17.311 17.676 -0.365 RESID 210 (A): H 8.461 8.461 8.408 0.053 RESID 211 (A): N 123.868 123.868 121.821 2.047 RESID 211 (A): HA 3.761 3.761 3.807 -0.046 RESID 211 (A): CA 55.551 55.551 54.663 0.888 RESID 211 (A): CB 17.992 17.992 18.064 -0.072 RESID 211 (A): H 8.564 8.564 7.848 0.716 RESID 212 (V): N 119.783 119.783 118.955 0.828 RESID 212 (V): HA 3.487 3.487 3.607 -0.120 RESID 212 (V): CA 66.576 66.576 66.450 0.126 RESID 212 (V): CB 31.575 31.575 31.160 0.415 RESID 212 (V): H 8.008 8.008 8.043 -0.035 RESID 213 (I): N 124.428 124.428 117.603 6.825 RESID 213 (I): HA 3.559 3.559 3.689 -0.130 RESID 213 (I): CA 65.526 65.526 64.346 1.180 RESID 213 (I): CB 37.902 37.902 37.795 0.107 RESID 213 (I): H 8.576 8.576 8.104 0.472 RESID 214 (N): N 116.563 116.563 116.259 0.304 RESID 214 (N): HA 4.565 4.565 4.536 0.029 RESID 214 (N): CA 54.579 54.579 55.143 -0.564 RESID 214 (N): CB 40.340 40.340 40.123 0.217 RESID 214 (N): H 7.714 7.714 8.055 -0.341 RESID 215 (G): N 107.004 107.004 106.259 0.745 RESID 215 (G): CA 45.683 45.683 45.128 0.555 RESID 215 (G): H 7.861 7.861 8.410 -0.549 RESID 216 (D): N 125.780 125.780 124.750 1.030 RESID 216 (D): HA 5.019 5.019 4.633 0.386 RESID 216 (D): CA 53.643 53.643 55.012 -1.369 RESID 216 (D): CB 41.561 41.561 40.651 0.910 RESID 216 (D): H 8.560 8.560 7.907 0.653 RESID 217 (R): N 115.297 115.297 120.881 -5.584 RESID 217 (R): HA 3.711 3.711 3.427 0.284 RESID 217 (R): CA 54.520 54.520 55.031 -0.511 RESID 217 (R): CB 32.116 32.116 30.819 1.297 RESID 217 (R): H 7.984 7.984 7.572 0.412 RESID 218 (W): N 119.754 119.754 120.112 -0.358 RESID 218 (W): HA 4.120 4.120 4.246 -0.126 RESID 218 (W): CA 58.387 58.387 57.604 0.783 RESID 218 (W): CB 28.372 28.372 28.100 0.272 RESID 218 (W): H 7.368 7.368 7.388 -0.020 RESID 219 (F): HA 3.919 3.919 4.513 -0.594 RESID 219 (F): CA 55.315 55.315 56.054 -0.739 RESID 219 (F): CB 37.277 37.277 37.488 -0.211 RESID 220 (L): N 122.632 122.632 121.141 1.491 RESID 220 (L): HA 3.931 3.931 4.057 -0.126 RESID 220 (L): CA 55.315 55.315 55.361 -0.046 RESID 220 (L): CB 40.790 40.790 41.653 -0.863 RESID 220 (L): H 6.447 6.447 7.115 -0.668 RESID 221 (N): N 119.503 119.503 117.829 1.674 RESID 221 (N): HA 4.709 4.709 4.452 0.257 RESID 221 (N): CA 52.026 52.026 51.890 0.136 RESID 221 (N): CB 40.598 40.598 40.149 0.449 RESID 221 (N): H 8.105 8.105 8.552 -0.447 RESID 222 (R): N 116.408 116.408 115.507 0.901 RESID 222 (R): HA 4.293 4.293 3.959 0.334 RESID 222 (R): CA 55.600 55.600 57.639 -2.039 RESID 222 (R): CB 28.997 28.997 28.003 0.994 RESID 222 (R): H 8.099 8.099 8.164 -0.065 RESID 223 (F): N 120.398 120.398 118.540 1.858 RESID 223 (F): HA 4.813 4.813 4.555 0.258 RESID 223 (F): CA 56.081 56.081 57.043 -0.962 RESID 223 (F): CB 40.085 40.085 39.947 0.138 RESID 223 (F): H 7.842 7.842 7.705 0.137 RESID 224 (T): N 112.040 112.040 109.356 2.684 RESID 224 (T): HA 4.653 4.653 4.856 -0.203 RESID 224 (T): CA 60.708 60.708 60.273 0.435 RESID 224 (T): CB 71.000 71.000 71.845 -0.845 RESID 224 (T): H 8.231 8.231 8.287 -0.056 RESID 225 (T): N 116.627 116.627 113.735 2.892 RESID 225 (T): HA 4.925 4.925 4.667 0.258 RESID 225 (T): CA 59.677 59.677 60.427 -0.750 RESID 225 (T): CB 69.989 69.989 71.049 -1.060 RESID 225 (T): H 8.107 8.107 8.202 -0.095 RESID 226 (T): N 111.263 111.263 115.740 -4.477 RESID 226 (T): HA 4.727 4.727 4.540 0.187 RESID 226 (T): CA 59.740 59.740 61.002 -1.262 RESID 226 (T): CB 72.052 72.052 70.325 1.727 RESID 226 (T): H 8.481 8.481 8.171 0.310 RESID 227 (L): N 123.989 123.989 124.392 -0.403 RESID 227 (L): HA 3.986 3.986 4.163 -0.177 RESID 227 (L): CA 58.903 58.903 58.248 0.655 RESID 227 (L): CB 41.561 41.561 41.918 -0.357 RESID 227 (L): H 9.259 9.259 8.821 0.438 RESID 228 (N): N 115.183 115.183 116.993 -1.810 RESID 228 (N): HA 4.435 4.435 4.417 0.018 RESID 228 (N): CA 56.961 56.961 57.291 -0.330 RESID 228 (N): CB 38.497 38.497 38.159 0.338 RESID 228 (N): H 8.598 8.598 8.474 0.124 RESID 229 (D): N 118.746 118.746 120.182 -1.436 RESID 229 (D): HA 4.367 4.367 4.446 -0.079 RESID 229 (D): CA 57.387 57.387 57.138 0.249 RESID 229 (D): CB 40.625 40.625 40.931 -0.306 RESID 229 (D): H 7.847 7.847 7.960 -0.113 RESID 230 (F): N 120.193 120.193 121.071 -0.878 RESID 230 (F): HA 3.808 3.808 4.106 -0.298 RESID 230 (F): CA 62.747 62.747 61.705 1.042 RESID 230 (F): CB 38.753 38.753 39.211 -0.458 RESID 230 (F): H 8.547 8.547 8.413 0.134 RESID 231 (N): N 118.852 118.852 118.312 0.540 RESID 231 (N): HA 4.472 4.472 4.237 0.235 RESID 231 (N): CA 55.344 55.344 56.104 -0.760 RESID 231 (N): CB 37.391 37.391 38.062 -0.671 RESID 231 (N): H 8.727 8.727 8.532 0.195 RESID 232 (L): N 120.221 120.221 121.013 -0.792 RESID 232 (L): HA 4.065 4.065 4.027 0.038 RESID 232 (L): CA 58.152 58.152 57.909 0.243 RESID 232 (L): CB 42.071 42.071 41.794 0.277 RESID 232 (L): H 7.516 7.516 8.408 -0.892 RESID 233 (V): N 119.649 119.649 118.937 0.712 RESID 233 (V): HA 3.604 3.604 3.595 0.009 RESID 233 (V): CA 65.864 65.864 65.685 0.179 RESID 233 (V): CB 31.575 31.575 30.886 0.689 RESID 233 (V): H 6.987 6.987 7.671 -0.684 RESID 234 (A): N 122.056 122.056 122.255 -0.199 RESID 234 (A): HA 3.451 3.451 3.830 -0.379 RESID 234 (A): CA 55.741 55.741 55.034 0.707 RESID 234 (A): CB 16.971 16.971 18.190 -1.219 RESID 234 (A): H 8.480 8.480 8.005 0.475 RESID 235 (M): N 114.180 114.180 117.693 -3.513 RESID 235 (M): HA 4.272 4.272 4.029 0.243 RESID 235 (M): CA 59.003 59.003 59.122 -0.119 RESID 235 (M): CB 32.967 32.967 32.501 0.466 RESID 235 (M): H 7.950 7.950 8.404 -0.454 RESID 236 (K): N 120.217 120.217 119.584 0.633 RESID 236 (K): HA 3.945 3.945 3.833 0.112 RESID 236 (K): CA 58.378 58.378 58.456 -0.078 RESID 236 (K): CB 31.833 31.833 32.307 -0.474 RESID 236 (K): H 7.378 7.378 7.574 -0.196 RESID 237 (Y): N 115.853 115.853 115.803 0.050 RESID 237 (Y): HA 4.462 4.462 4.716 -0.254 RESID 237 (Y): CA 58.293 58.293 56.645 1.648 RESID 237 (Y): CB 38.668 38.668 37.820 0.848 RESID 237 (Y): H 7.392 7.392 7.484 -0.092 RESID 238 (N): N 115.965 115.965 114.594 1.371 RESID 238 (N): HA 4.403 4.403 4.306 0.097 RESID 238 (N): CA 54.834 54.834 54.525 0.309 RESID 238 (N): CB 36.881 36.881 36.602 0.279 RESID 238 (N): H 7.914 7.914 7.825 0.089 RESID 239 (Y): N 120.379 120.379 120.657 -0.278 RESID 239 (Y): HA 4.675 4.675 4.567 0.108 RESID 239 (Y): CA 57.387 57.387 59.158 -1.771 RESID 239 (Y): CB 37.788 37.788 37.869 -0.081 RESID 239 (Y): H 8.341 8.341 7.978 0.363 RESID 240 (E): N 122.559 122.559 124.943 -2.384 RESID 240 (E): HA 4.317 4.317 4.280 0.037 RESID 240 (E): CA 54.579 54.579 55.698 -1.119 RESID 240 (E): CB 30.802 30.802 29.729 1.073 RESID 240 (E): H 8.114 8.114 8.695 -0.581 RESID 241 (P): HA 4.314 4.314 4.441 -0.127 RESID 241 (P): CA 62.973 62.973 63.008 -0.035 RESID 241 (P): CB 31.917 31.917 31.948 -0.031 RESID 242 (L): N 124.468 124.468 127.028 -2.560 RESID 242 (L): HA 5.200 5.200 4.498 0.702 RESID 242 (L): CA 53.747 53.747 55.156 -1.409 RESID 242 (L): CB 45.560 45.560 43.769 1.791 RESID 242 (L): H 9.650 9.650 9.200 0.450 RESID 243 (T): N 116.700 116.700 115.281 1.419 RESID 243 (T): HA 4.664 4.664 4.766 -0.102 RESID 243 (T): CA 59.429 59.429 59.933 -0.504 RESID 243 (T): CB 71.851 71.851 72.053 -0.202 RESID 243 (T): H 9.279 9.279 8.451 0.828 RESID 244 (Q): N 119.764 119.764 120.987 -1.223 RESID 244 (Q): HA 3.827 3.827 4.024 -0.197 RESID 244 (Q): CA 58.130 58.130 59.589 -1.459 RESID 244 (Q): CB 27.777 27.777 28.228 -0.451 RESID 244 (Q): H 8.959 8.959 8.948 0.011 RESID 245 (D): N 117.059 117.059 118.747 -1.688 RESID 245 (D): HA 4.325 4.325 4.370 -0.045 RESID 245 (D): CA 57.301 57.301 57.031 0.270 RESID 245 (D): CB 40.029 40.029 40.530 -0.501 RESID 245 (D): H 7.838 7.838 8.770 -0.932 RESID 246 (H): N 119.076 119.076 119.131 -0.055 RESID 246 (H): HA 4.296 4.296 4.433 -0.137 RESID 246 (H): CA 58.645 58.645 59.202 -0.557 RESID 246 (H): CB 32.864 32.864 30.040 2.824 RESID 246 (H): H 7.333 7.333 7.446 -0.113 RESID 247 (V): N 118.215 118.215 120.033 -1.818 RESID 247 (V): HA 3.400 3.400 3.671 -0.271 RESID 247 (V): CA 67.257 67.257 66.698 0.559 RESID 247 (V): CB 31.010 31.010 31.195 -0.185 RESID 247 (V): H 7.565 7.565 8.480 -0.915 RESID 248 (D): N 119.651 119.651 120.083 -0.432 RESID 248 (D): HA 4.358 4.358 4.418 -0.060 RESID 248 (D): CA 57.557 57.557 57.250 0.307 RESID 248 (D): CB 40.027 40.027 41.033 -1.006 RESID 248 (D): H 8.142 8.142 8.189 -0.047 RESID 249 (I): N 123.545 123.545 119.689 3.856 RESID 249 (I): HA 3.756 3.756 3.833 -0.077 RESID 249 (I): CA 64.832 64.832 64.292 0.540 RESID 249 (I): CB 37.817 37.817 38.149 -0.332 RESID 249 (I): H 8.017 8.017 7.690 0.327 RESID 250 (L): N 117.125 117.125 118.066 -0.941 RESID 250 (L): HA 4.094 4.094 4.157 -0.063 RESID 250 (L): CA 55.004 55.004 55.590 -0.586 RESID 250 (L): CB 42.662 42.662 41.553 1.109 RESID 250 (L): H 7.217 7.217 7.436 -0.219 RESID 251 (G): N 108.388 108.388 108.653 -0.265 RESID 251 (G): CA 48.708 48.708 48.358 0.350 RESID 251 (G): H 7.794 7.794 7.916 -0.122 RESID 252 (P): HA 4.243 4.243 4.151 0.092 RESID 252 (P): CA 66.036 66.036 65.795 0.241 RESID 252 (P): CB 32.172 32.172 31.377 0.795 RESID 253 (L): N 117.852 117.852 116.829 1.023 RESID 253 (L): HA 3.866 3.866 4.120 -0.254 RESID 253 (L): CA 57.301 57.301 57.372 -0.071 RESID 253 (L): CB 40.539 40.539 40.980 -0.441 RESID 253 (L): H 7.344 7.344 7.245 0.099 RESID 254 (S): N 117.191 117.191 116.379 0.812 RESID 254 (S): HA 4.154 4.154 4.227 -0.073 RESID 254 (S): CA 60.705 60.705 61.585 -0.880 RESID 254 (S): CB 63.286 63.286 62.680 0.606 RESID 254 (S): H 7.883 7.883 7.982 -0.099 RESID 255 (A): N 123.895 123.895 124.104 -0.209 RESID 255 (A): HA 4.078 4.078 4.153 -0.075 RESID 255 (A): CA 54.749 54.749 54.374 0.374 RESID 255 (A): CB 17.992 17.992 18.284 -0.292 RESID 255 (A): H 8.592 8.592 7.730 0.862 RESID 256 (Q): N 116.528 116.528 114.531 1.997 RESID 256 (Q): HA 4.011 4.011 4.082 -0.071 RESID 256 (Q): CA 58.634 58.634 58.055 0.579 RESID 256 (Q): CB 28.939 28.939 29.271 -0.332 RESID 256 (Q): H 7.744 7.744 7.901 -0.157 RESID 257 (T): N 103.056 103.056 105.913 -2.857 RESID 257 (T): HA 4.277 4.277 4.556 -0.279 RESID 257 (T): CA 62.236 62.236 61.568 0.668 RESID 257 (T): CB 72.277 72.277 71.590 0.687 RESID 257 (T): H 7.401 7.401 7.346 0.055 RESID 258 (G): N 111.697 111.697 112.426 -0.729 RESID 258 (G): CA 45.900 45.900 45.821 0.079 RESID 258 (G): H 8.113 8.113 8.320 -0.207 RESID 259 (I): N 120.078 120.078 121.892 -1.814 RESID 259 (I): HA 4.451 4.451 4.348 0.103 RESID 259 (I): CA 58.903 58.903 59.896 -0.993 RESID 259 (I): CB 38.497 38.497 39.161 -0.664 RESID 259 (I): H 7.598 7.598 7.588 0.010 RESID 260 (A): N 107.454 107.454 130.380 -22.926 RESID 260 (A): HA 4.178 4.178 4.268 -0.090 RESID 260 (A): CA 52.622 52.622 52.545 0.076 RESID 260 (A): CB 18.417 18.417 19.666 -1.249 RESID 260 (A): H 9.477 9.477 8.758 0.719 RESID 261 (V): N 124.569 124.569 122.931 1.638 RESID 261 (V): HA 4.095 4.095 3.834 0.261 RESID 261 (V): CA 66.637 66.637 65.605 1.032 RESID 261 (V): CB 31.575 31.575 31.894 -0.319 RESID 261 (V): H 8.927 8.927 8.792 0.135 RESID 262 (L): N 117.285 117.285 118.340 -1.055 RESID 262 (L): HA 3.827 3.827 3.985 -0.158 RESID 262 (L): CA 58.067 58.067 57.129 0.938 RESID 262 (L): CB 39.774 39.774 40.859 -1.085 RESID 262 (L): H 8.949 8.949 8.007 0.942 RESID 263 (D): N 120.854 120.854 121.785 -0.931 RESID 263 (D): HA 4.639 4.639 4.728 -0.089 RESID 263 (D): CA 57.131 57.131 56.862 0.269 RESID 263 (D): CB 39.178 39.178 41.276 -2.098 RESID 263 (D): H 7.011 7.011 7.911 -0.900 RESID 264 (M): N 124.661 124.661 120.537 4.124 RESID 264 (M): HA 4.343 4.343 4.063 0.280 RESID 264 (M): CA 57.131 57.131 57.709 -0.578 RESID 264 (M): CB 31.172 31.172 31.754 -0.582 RESID 264 (M): H 8.025 8.025 8.094 -0.069 RESID 265 (C): N 117.740 117.740 118.332 -0.592 RESID 265 (C): HA 3.534 3.534 3.733 -0.199 RESID 265 (C): CA 64.317 64.317 63.705 0.612 RESID 265 (C): CB 25.564 25.564 26.065 -0.501 RESID 265 (C): H 8.703 8.703 8.459 0.244 RESID 266 (A): N 123.346 123.346 121.624 1.722 RESID 266 (A): HA 3.884 3.884 4.166 -0.282 RESID 266 (A): CA 55.174 55.174 55.035 0.140 RESID 266 (A): CB 17.911 17.911 18.033 -0.122 RESID 266 (A): H 7.745 7.745 7.888 -0.143 RESID 267 (A): N 122.668 122.668 122.545 0.123 RESID 267 (A): HA 4.236 4.236 4.154 0.082 RESID 267 (A): CA 54.778 54.778 54.796 -0.018 RESID 267 (A): CB 18.247 18.247 18.692 -0.445 RESID 267 (A): H 7.513 7.513 8.062 -0.549 RESID 268 (L): N 119.844 119.844 120.724 -0.880 RESID 268 (L): HA 3.924 3.924 3.975 -0.051 RESID 268 (L): CA 57.613 57.613 57.585 0.028 RESID 268 (L): CB 40.681 40.681 41.405 -0.724 RESID 268 (L): H 8.304 8.304 8.380 -0.076 RESID 269 (K): N 119.140 119.140 119.345 -0.205 RESID 269 (K): HA 3.629 3.629 3.893 -0.264 RESID 269 (K): CA 60.279 60.279 60.298 -0.019 RESID 269 (K): CB 33.052 33.052 32.389 0.663 RESID 269 (K): H 8.881 8.881 8.736 0.145 RESID 270 (E): N 116.647 116.647 119.739 -3.092 RESID 270 (E): HA 4.085 4.085 4.146 -0.061 RESID 270 (E): CA 58.903 58.903 59.181 -0.278 RESID 270 (E): CB 29.223 29.223 29.780 -0.558 RESID 270 (E): H 7.107 7.107 7.581 -0.474 RESID 271 (L): N 120.657 120.657 120.644 0.013 RESID 271 (L): HA 3.992 3.992 3.991 0.001 RESID 271 (L): CA 57.872 57.872 57.894 -0.021 RESID 271 (L): CB 42.326 42.326 41.943 0.383 RESID 271 (L): H 7.757 7.757 8.255 -0.498 RESID 272 (L): N 119.651 119.651 118.400 1.251 RESID 272 (L): HA 3.535 3.535 3.535 0.000 RESID 272 (L): CA 57.356 57.356 57.224 0.132 RESID 272 (L): CB 40.880 40.880 41.330 -0.450 RESID 272 (L): H 8.336 8.336 8.397 -0.061 RESID 273 (Q): N 113.087 113.087 115.542 -2.455 RESID 273 (Q): HA 4.099 4.099 4.187 -0.088 RESID 273 (Q): CA 58.387 58.387 57.293 1.094 RESID 273 (Q): CB 30.159 30.159 29.824 0.335 RESID 273 (Q): H 7.422 7.422 7.656 -0.234 RESID 274 (N): N 113.925 113.925 114.954 -1.029 RESID 274 (N): HA 4.921 4.921 4.944 -0.023 RESID 274 (N): CA 53.747 53.747 53.391 0.357 RESID 274 (N): CB 40.625 40.625 41.113 -0.488 RESID 274 (N): H 8.388 8.388 7.963 0.425 RESID 275 (G): N 109.040 109.040 109.374 -0.334 RESID 275 (G): CA 44.709 44.709 45.338 -0.629 RESID 275 (G): H 7.698 7.698 8.237 -0.539 RESID 276 (M): N 115.183 115.183 116.537 -1.354 RESID 276 (M): HA 4.434 4.434 4.802 -0.368 RESID 276 (M): CA 56.791 56.791 55.248 1.544 RESID 276 (M): CB 33.637 33.637 33.687 -0.050 RESID 276 (M): H 8.599 8.599 8.099 0.500 RESID 277 (N): N 118.020 118.020 121.178 -3.158 RESID 277 (N): HA 4.301 4.301 4.386 -0.085 RESID 277 (N): CA 53.983 53.983 54.203 -0.220 RESID 277 (N): CB 37.987 37.987 37.383 0.604 RESID 277 (N): H 9.033 9.033 8.745 0.288 RESID 278 (G): N 104.906 104.906 102.770 2.136 RESID 278 (G): CA 45.645 45.645 45.456 0.189 RESID 278 (G): H 8.538 8.538 8.492 0.046 RESID 279 (R): N 120.056 120.056 120.150 -0.094 RESID 279 (R): HA 4.237 4.237 4.172 0.065 RESID 279 (R): CA 55.344 55.344 56.451 -1.107 RESID 279 (R): CB 31.491 31.491 30.692 0.799 RESID 279 (R): H 7.257 7.257 7.814 -0.557 RESID 280 (T): N 106.223 106.223 111.276 -5.053 RESID 280 (T): HA 5.028 5.028 5.029 -0.001 RESID 280 (T): CA 59.684 59.684 61.341 -1.657 RESID 280 (T): CB 72.787 72.787 70.369 2.418 RESID 280 (T): H 7.726 7.726 8.357 -0.631 RESID 281 (I): N 121.214 121.214 122.030 -0.816 RESID 281 (I): HA 4.301 4.301 4.433 -0.132 RESID 281 (I): CA 62.066 62.066 62.406 -0.340 RESID 281 (I): CB 40.539 40.539 40.270 0.269 RESID 281 (I): H 8.761 8.761 8.272 0.489 RESID 282 (L): N 128.347 128.347 119.191 9.156 RESID 282 (L): HA 3.850 3.850 4.427 -0.577 RESID 282 (L): CA 55.344 55.344 54.207 1.137 RESID 282 (L): CB 40.539 40.539 42.125 -1.586 RESID 282 (L): H 9.905 9.905 7.952 1.953 RESID 283 (G): N 103.322 103.322 107.732 -4.410 RESID 283 (G): CA 45.645 45.645 45.245 0.400 RESID 283 (G): H 8.937 8.937 8.507 0.430 RESID 284 (S): N 116.619 116.619 114.390 2.229 RESID 284 (S): HA 4.950 4.950 4.828 0.122 RESID 284 (S): CA 56.961 56.961 56.310 0.651 RESID 284 (S): CB 65.044 65.044 64.221 0.823 RESID 284 (S): H 8.612 8.612 7.992 0.620 RESID 285 (T): N 114.513 114.513 115.291 -0.778 RESID 285 (T): HA 4.598 4.598 4.647 -0.049 RESID 285 (T): CA 61.739 61.739 62.783 -1.044 RESID 285 (T): CB 69.214 69.214 68.678 0.536 RESID 285 (T): H 8.601 8.601 8.514 0.087 RESID 286 (I): N 117.511 117.511 116.333 1.178 RESID 286 (I): HA 4.496 4.496 4.636 -0.140 RESID 286 (I): CA 59.173 59.173 59.779 -0.606 RESID 286 (I): CB 41.887 41.887 41.131 0.756 RESID 286 (I): H 7.931 7.931 7.239 0.692 RESID 287 (L): N 121.101 121.101 119.180 1.921 RESID 287 (L): HA 4.157 4.157 4.502 -0.345 RESID 287 (L): CA 54.520 54.520 54.537 -0.017 RESID 287 (L): CB 40.083 40.083 42.770 -2.687 RESID 287 (L): H 8.025 8.025 7.988 0.037 RESID 288 (E): HA 3.720 3.720 4.238 -0.518 RESID 288 (E): CA 55.770 55.770 54.595 1.175 RESID 288 (E): CB 29.904 29.904 32.604 -2.700 RESID 289 (D): N 121.287 121.287 117.248 4.039 RESID 289 (D): HA 4.513 4.513 4.666 -0.153 RESID 289 (D): CA 52.281 52.281 53.260 -0.979 RESID 289 (D): CB 42.922 42.922 40.795 2.127 RESID 289 (D): H 8.014 8.014 8.511 -0.497 RESID 290 (E): N 118.245 118.245 119.545 -1.300 RESID 290 (E): HA 3.904 3.904 4.070 -0.166 RESID 290 (E): CA 57.614 57.614 57.534 0.080 RESID 290 (E): CB 30.499 30.499 29.671 0.828 RESID 290 (E): H 7.432 7.432 8.483 -1.051 RESID 291 (F): N 120.606 120.606 119.773 0.833 RESID 291 (F): HA 4.838 4.838 4.532 0.306 RESID 291 (F): CA 56.536 56.536 57.638 -1.102 RESID 291 (F): CB 39.774 39.774 39.273 0.501 RESID 291 (F): H 8.835 8.835 7.808 1.027 RESID 292 (T): N 111.349 111.349 114.731 -3.382 RESID 292 (T): HA 4.670 4.670 4.790 -0.120 RESID 292 (T): CA 59.344 59.344 58.855 0.489 RESID 292 (T): CB 69.299 69.299 68.612 0.687 RESID 292 (T): H 8.757 8.757 8.209 0.548 RESID 293 (P): HA 3.988 3.988 4.281 -0.293 RESID 293 (P): CA 65.606 65.606 64.816 0.790 RESID 293 (P): CB 31.321 31.321 31.657 -0.336 RESID 294 (F): N 114.627 114.627 114.958 -0.331 RESID 294 (F): HA 4.201 4.201 4.162 0.039 RESID 294 (F): CA 59.676 59.676 59.527 0.149 RESID 294 (F): CB 38.582 38.582 37.251 1.331 RESID 294 (F): H 7.310 7.310 8.103 -0.793 RESID 295 (D): N 120.210 120.210 119.526 0.684 RESID 295 (D): HA 4.404 4.404 4.411 -0.007 RESID 295 (D): CA 57.098 57.098 57.570 -0.472 RESID 295 (D): CB 41.475 41.475 40.660 0.814 RESID 295 (D): H 7.837 7.837 7.798 0.039 RESID 296 (V): N 119.070 119.070 118.685 0.385 RESID 296 (V): HA 3.602 3.602 3.767 -0.165 RESID 296 (V): CA 66.491 66.491 65.900 0.591 RESID 296 (V): CB 31.605 31.605 31.327 0.278 RESID 296 (V): H 7.945 7.945 7.646 0.299 RESID 297 (V): N 119.540 119.540 119.438 0.102 RESID 297 (V): HA 3.601 3.601 3.898 -0.297 RESID 297 (V): CA 66.379 66.379 65.940 0.439 RESID 297 (V): CB 31.605 31.605 31.455 0.150 RESID 297 (V): H 8.109 8.109 7.493 0.616 RESID 298 (R): N 119.680 119.680 119.583 0.097 RESID 298 (R): HA 4.010 4.010 4.055 -0.045 RESID 298 (R): CA 58.634 58.634 58.910 -0.276 RESID 298 (R): CB 30.028 30.028 30.249 -0.221 RESID 298 (R): H 7.710 7.710 8.280 -0.570 RESID 299 (Q): N 117.786 117.786 117.978 -0.192 RESID 299 (Q): HA 4.158 4.158 4.427 -0.269 RESID 299 (Q): CA 57.557 57.557 54.136 3.421 RESID 299 (Q): CB 29.308 29.308 27.801 1.507 RESID 299 (Q): H 8.033 8.033 8.140 -0.107 RESID 300 (C): N 115.786 115.786 119.079 -3.293 RESID 300 (C): HA 4.470 4.470 4.258 0.212 RESID 300 (C): CA 59.934 59.934 61.510 -1.576 RESID 300 (C): CB 28.293 28.293 27.890 0.403 RESID 300 (C): H 8.071 8.071 7.541 0.530 RESID 301 (S): N 116.258 116.258 111.139 5.119 RESID 301 (S): HA 4.407 4.407 4.546 -0.139 RESID 301 (S): CA 59.485 59.485 57.717 1.768 RESID 301 (S): CB 63.286 63.286 64.344 -1.058 RESID 301 (S): H 7.883 7.883 7.939 -0.056 RESID 302 (G): N 110.709 110.709 109.624 1.085 RESID 302 (G): CA 45.239 45.239 45.490 -0.251 RESID 302 (G): H 8.355 8.355 8.136 0.219 RESID 303 (V): N 119.189 119.189 118.670 0.519 RESID 303 (V): HA 4.057 4.057 3.785 0.272 RESID 303 (V): CA 62.236 62.236 64.946 -2.710 RESID 303 (V): CB 32.626 32.626 31.152 1.474 RESID 303 (V): H 7.710 7.710 7.834 -0.124 RESID 304 (T): N 118.009 118.009 109.507 8.502 RESID 304 (T): HA 4.279 4.279 3.947 0.332 RESID 304 (T): CA 61.556 61.556 63.890 -2.334 RESID 304 (T): CB 69.894 69.894 68.595 1.299 RESID 304 (T): H 8.109 8.109 7.925 0.184 RESID 305 (F): N 123.287 123.287 120.473 2.814 RESID 305 (F): HA 4.605 4.605 4.912 -0.307 RESID 305 (F): CA 57.727 57.727 56.605 1.121 RESID 305 (F): CB 39.859 39.859 39.413 0.446 RESID 305 (F): H 8.298 8.298 8.133 0.165 N HA C CA CB H RESID 189 (Q): 5.473 0.051 ----- -1.306 0.706 0.093 RESID 190 (T): 7.566 -0.144 ----- 0.556 0.044 0.299 RESID 191 (A): 0.405 0.014 ----- -0.409 -0.233 0.452 RESID 192 (Q): 0.513 -0.514 ----- 0.779 -2.583 -0.006 RESID 193 (A): 3.367 -0.560 ----- 0.812 -1.471 -0.400 RESID 194 (A): 1.093 0.144 ----- -1.780 0.849 -0.231 RESID 195 (G): 5.251 ----- ----- -0.296 ----- 0.291 RESID 196 (T): 1.363 -0.122 ----- -0.669 -0.992 0.241 RESID 197 (D): -0.063 -0.105 ----- -1.736 -0.337 -0.009 RESID 198 (T): 5.669 -0.553 ----- 0.734 -1.433 0.497 RESID 199 (T): 6.469 -0.648 ----- 1.899 -2.717 -0.089 RESID 200 (I): -1.478 -0.424 ----- -0.506 -0.000 0.068 RESID 201 (T): 7.820 -0.547 ----- -0.434 -1.163 -0.298 RESID 202 (L): -0.781 -0.377 ----- -0.291 1.869 0.337 RESID 203 (N): -0.109 -0.185 ----- -1.064 -0.849 -1.023 RESID 204 (V): 1.167 0.180 ----- -0.283 0.147 -0.389 RESID 205 (L): -3.160 0.070 ----- -0.083 1.873 -0.152 RESID 206 (A): -1.655 -0.184 ----- 0.984 -0.213 -0.046 RESID 207 (W): 0.173 -0.078 ----- -0.751 -0.616 -0.032 RESID 208 (L): ----- 0.022 ----- -0.180 -0.414 -0.083 RESID 209 (Y): -1.235 -0.116 ----- 2.990 1.288 -0.153 RESID 210 (A): 1.518 -0.003 ----- 0.200 -0.365 0.053 RESID 211 (A): 2.047 -0.046 ----- 0.888 -0.072 0.716 RESID 212 (V): 0.828 -0.120 ----- 0.126 0.415 -0.035 RESID 213 (I): 6.825 -0.130 ----- 1.180 0.107 0.472 RESID 214 (N): 0.304 0.029 ----- -0.564 0.217 -0.341 RESID 215 (G): 0.745 ----- ----- 0.555 ----- -0.549 RESID 216 (D): 1.030 0.386 ----- -1.369 0.910 0.653 RESID 217 (R): -5.584 0.284 ----- -0.511 1.297 0.412 RESID 218 (W): -0.358 -0.126 ----- 0.783 0.272 -0.020 RESID 219 (F): ----- -0.594 ----- -0.739 -0.211 ----- RESID 220 (L): 1.491 -0.126 ----- -0.046 -0.863 -0.668 RESID 221 (N): 1.674 0.257 ----- 0.136 0.449 -0.447 RESID 222 (R): 0.901 0.334 ----- -2.039 0.994 -0.065 RESID 223 (F): 1.858 0.258 ----- -0.962 0.138 0.137 RESID 224 (T): 2.684 -0.203 ----- 0.435 -0.845 -0.056 RESID 225 (T): 2.892 0.258 ----- -0.750 -1.060 -0.095 RESID 226 (T): -4.477 0.187 ----- -1.262 1.727 0.310 RESID 227 (L): -0.403 -0.177 ----- 0.655 -0.357 0.438 RESID 228 (N): -1.810 0.018 ----- -0.330 0.338 0.124 RESID 229 (D): -1.436 -0.079 ----- 0.249 -0.306 -0.113 RESID 230 (F): -0.878 -0.298 ----- 1.042 -0.458 0.134 RESID 231 (N): 0.540 0.235 ----- -0.760 -0.671 0.195 RESID 232 (L): -0.792 0.038 ----- 0.243 0.277 -0.892 RESID 233 (V): 0.712 0.009 ----- 0.179 0.689 -0.684 RESID 234 (A): -0.199 -0.379 ----- 0.707 -1.219 0.475 RESID 235 (M): -3.513 0.243 ----- -0.119 0.466 -0.454 RESID 236 (K): 0.633 0.112 ----- -0.078 -0.474 -0.196 RESID 237 (Y): 0.050 -0.254 ----- 1.648 0.848 -0.092 RESID 238 (N): 1.371 0.097 ----- 0.309 0.279 0.089 RESID 239 (Y): -0.278 0.108 ----- -1.771 -0.081 0.363 RESID 240 (E): -2.384 0.037 ----- -1.119 1.073 -0.581 RESID 241 (P): ----- -0.127 ----- -0.035 -0.031 ----- RESID 242 (L): -2.560 0.702 ----- -1.409 1.791 0.450 RESID 243 (T): 1.419 -0.102 ----- -0.504 -0.202 0.828 RESID 244 (Q): -1.223 -0.197 ----- -1.459 -0.451 0.011 RESID 245 (D): -1.688 -0.045 ----- 0.270 -0.501 -0.932 RESID 246 (H): -0.055 -0.137 ----- -0.557 2.824 -0.113 RESID 247 (V): -1.818 -0.271 ----- 0.559 -0.185 -0.915 RESID 248 (D): -0.432 -0.060 ----- 0.307 -1.006 -0.047 RESID 249 (I): 3.856 -0.077 ----- 0.540 -0.332 0.327 RESID 250 (L): -0.941 -0.063 ----- -0.586 1.109 -0.219 RESID 251 (G): -0.265 ----- ----- 0.350 ----- -0.122 RESID 252 (P): ----- 0.092 ----- 0.241 0.795 ----- RESID 253 (L): 1.023 -0.254 ----- -0.071 -0.441 0.099 RESID 254 (S): 0.812 -0.073 ----- -0.880 0.606 -0.099 RESID 255 (A): -0.209 -0.075 ----- 0.374 -0.292 0.862 RESID 256 (Q): 1.997 -0.071 ----- 0.579 -0.332 -0.157 RESID 257 (T): -2.857 -0.279 ----- 0.668 0.687 0.055 RESID 258 (G): -0.729 ----- ----- 0.079 ----- -0.207 RESID 259 (I): -1.814 0.103 ----- -0.993 -0.664 0.010 RESID 260 (A): -22.926 -0.090 ----- 0.076 -1.249 0.719 RESID 261 (V): 1.638 0.261 ----- 1.032 -0.319 0.135 RESID 262 (L): -1.055 -0.158 ----- 0.938 -1.085 0.942 RESID 263 (D): -0.931 -0.089 ----- 0.269 -2.098 -0.900 RESID 264 (M): 4.124 0.280 ----- -0.578 -0.582 -0.069 RESID 265 (C): -0.592 -0.199 ----- 0.612 -0.501 0.244 RESID 266 (A): 1.722 -0.282 ----- 0.140 -0.122 -0.143 RESID 267 (A): 0.123 0.082 ----- -0.018 -0.445 -0.549 RESID 268 (L): -0.880 -0.051 ----- 0.028 -0.724 -0.076 RESID 269 (K): -0.205 -0.264 ----- -0.019 0.663 0.145 RESID 270 (E): -3.092 -0.061 ----- -0.278 -0.558 -0.474 RESID 271 (L): 0.013 0.001 ----- -0.021 0.383 -0.498 RESID 272 (L): 1.251 0.000 ----- 0.132 -0.450 -0.061 RESID 273 (Q): -2.455 -0.088 ----- 1.094 0.335 -0.234 RESID 274 (N): -1.029 -0.023 ----- 0.357 -0.488 0.425 RESID 275 (G): -0.334 ----- ----- -0.629 ----- -0.539 RESID 276 (M): -1.354 -0.368 ----- 1.544 -0.050 0.500 RESID 277 (N): -3.158 -0.085 ----- -0.220 0.604 0.288 RESID 278 (G): 2.136 ----- ----- 0.189 ----- 0.046 RESID 279 (R): -0.094 0.065 ----- -1.107 0.799 -0.557 RESID 280 (T): -5.053 -0.001 ----- -1.657 2.418 -0.631 RESID 281 (I): -0.816 -0.132 ----- -0.340 0.269 0.489 RESID 282 (L): 9.156 -0.577 ----- 1.137 -1.586 1.953 RESID 283 (G): -4.410 ----- ----- 0.400 ----- 0.430 RESID 284 (S): 2.229 0.122 ----- 0.651 0.823 0.620 RESID 285 (T): -0.778 -0.049 ----- -1.044 0.536 0.087 RESID 286 (I): 1.178 -0.140 ----- -0.606 0.756 0.692 RESID 287 (L): 1.921 -0.345 ----- -0.017 -2.687 0.037 RESID 288 (E): ----- -0.518 ----- 1.175 -2.700 ----- RESID 289 (D): 4.039 -0.153 ----- -0.979 2.127 -0.497 RESID 290 (E): -1.300 -0.166 ----- 0.080 0.828 -1.051 RESID 291 (F): 0.833 0.306 ----- -1.102 0.501 1.027 RESID 292 (T): -3.382 -0.120 ----- 0.489 0.687 0.548 RESID 293 (P): ----- -0.293 ----- 0.790 -0.336 ----- RESID 294 (F): -0.331 0.039 ----- 0.149 1.331 -0.793 RESID 295 (D): 0.684 -0.007 ----- -0.472 0.814 0.039 RESID 296 (V): 0.385 -0.165 ----- 0.591 0.278 0.299 RESID 297 (V): 0.102 -0.297 ----- 0.439 0.150 0.616 RESID 298 (R): 0.097 -0.045 ----- -0.276 -0.221 -0.570 RESID 299 (Q): -0.192 -0.269 ----- 3.421 1.507 -0.107 RESID 300 (C): -3.293 0.212 ----- -1.576 0.403 0.530 RESID 301 (S): 5.119 -0.139 ----- 1.768 -1.058 -0.056 RESID 302 (G): 1.085 ----- ----- -0.251 ----- 0.219 RESID 303 (V): 0.519 0.272 ----- -2.710 1.474 -0.124 RESID 304 (T): 8.502 0.332 ----- -2.334 1.299 0.184 RESID 305 (F): 2.814 -0.307 ----- 1.121 0.446 0.165 DATA CS_STAT_INFO N RMS: 3.501 ppm Count: 112 Average Difference: -0.290 +/- 3.505 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 125 Average Difference: 0.040 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.988 ppm Count: 118 Average Difference: 0.055 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 1.025 ppm Count: 110 Average Difference: -0.031 +/- 1.029 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 113 Average Difference: -0.016 +/- 0.476 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 188 (R): N 121.886 121.886 124.725 -2.839 RESID 188 (R): HA 4.242 4.242 4.333 -0.091 RESID 188 (R): CA 56.487 56.487 57.808 -1.321 RESID 188 (R): CB 30.857 30.857 30.182 0.675 RESID 188 (R): H 8.475 8.475 8.674 -0.199 RESID 189 (Q): N 121.336 121.336 117.501 3.835 RESID 189 (Q): HA 4.302 4.302 4.192 0.110 RESID 189 (Q): CA 56.366 56.366 57.885 -1.519 RESID 189 (Q): CB 29.254 29.254 28.991 0.263 RESID 189 (Q): H 8.553 8.553 8.376 0.177 RESID 190 (T): N 115.273 115.273 109.995 5.278 RESID 190 (T): HA 4.275 4.275 4.463 -0.188 RESID 190 (T): CA 62.066 62.066 61.870 0.196 RESID 190 (T): CB 69.894 69.894 70.260 -0.366 RESID 190 (T): H 8.123 8.123 7.797 0.326 RESID 191 (A): N 126.029 126.029 124.100 1.929 RESID 191 (A): HA 4.247 4.247 4.700 -0.453 RESID 191 (A): CA 52.537 52.537 51.236 1.301 RESID 191 (A): CB 19.183 19.183 21.694 -2.511 RESID 191 (A): H 8.284 8.284 7.847 0.437 RESID 192 (Q): N 119.614 119.614 117.574 2.040 RESID 192 (Q): HA 4.217 4.217 4.542 -0.325 RESID 192 (Q): CA 55.685 55.685 54.956 0.729 RESID 192 (Q): CB 29.513 29.513 31.134 -1.621 RESID 192 (Q): H 8.287 8.287 8.484 -0.197 RESID 193 (A): N 125.571 125.571 122.756 2.815 RESID 193 (A): HA 4.246 4.246 4.307 -0.061 RESID 193 (A): CA 52.537 52.537 53.210 -0.673 RESID 193 (A): CB 19.268 19.268 18.864 0.404 RESID 193 (A): H 8.271 8.271 8.555 -0.284 RESID 194 (A): N 123.461 123.461 120.548 2.913 RESID 194 (A): HA 4.250 4.250 4.568 -0.318 RESID 194 (A): CA 52.593 52.593 51.216 1.377 RESID 194 (A): CB 19.324 19.324 20.854 -1.530 RESID 194 (A): H 8.275 8.275 7.301 0.974 RESID 195 (G): N 108.312 108.312 107.212 1.100 RESID 195 (G): CA 45.219 45.219 45.967 -0.748 RESID 195 (G): H 8.328 8.328 8.789 -0.461 RESID 196 (T): N 112.710 112.710 111.840 0.870 RESID 196 (T): HA 4.334 4.334 4.485 -0.151 RESID 196 (T): CA 61.471 61.471 60.020 1.451 RESID 196 (T): CB 69.894 69.894 71.103 -1.209 RESID 196 (T): H 7.998 7.998 7.986 0.012 RESID 197 (D): N 122.862 122.862 122.135 0.727 RESID 197 (D): HA 4.609 4.609 4.635 -0.026 RESID 197 (D): CA 54.262 54.262 53.432 0.830 RESID 197 (D): CB 41.135 41.135 39.733 1.402 RESID 197 (D): H 8.404 8.404 8.540 -0.136 RESID 198 (T): N 114.709 114.709 109.802 4.907 RESID 198 (T): HA 4.400 4.400 4.111 0.289 RESID 198 (T): CA 61.223 61.223 62.955 -1.732 RESID 198 (T): CB 70.490 70.490 68.350 2.140 RESID 198 (T): H 7.895 7.895 7.459 0.436 RESID 199 (T): N 122.785 122.785 114.768 8.017 RESID 199 (T): HA 3.961 3.961 4.542 -0.581 RESID 199 (T): CA 63.286 63.286 61.311 1.975 RESID 199 (T): CB 68.958 68.958 71.132 -2.174 RESID 199 (T): H 8.354 8.354 8.130 0.224 RESID 200 (I): N 127.902 127.902 128.623 -0.721 RESID 200 (I): HA 3.807 3.807 4.075 -0.268 RESID 200 (I): CA 60.965 60.965 61.808 -0.843 RESID 200 (I): CB 35.860 35.860 35.967 -0.107 RESID 200 (I): H 9.362 9.362 9.368 -0.006 RESID 201 (T): N 130.379 130.379 123.716 6.663 RESID 201 (T): HA 3.521 3.521 4.033 -0.512 RESID 201 (T): CA 66.637 66.637 67.106 -0.469 RESID 201 (T): CB 67.411 67.411 68.530 -1.119 RESID 201 (T): H 7.834 7.834 8.109 -0.275 RESID 202 (L): N 120.049 120.049 121.389 -1.340 RESID 202 (L): HA 3.715 3.715 4.099 -0.384 RESID 202 (L): CA 58.387 58.387 58.699 -0.312 RESID 202 (L): CB 43.148 43.148 41.731 1.417 RESID 202 (L): H 8.913 8.913 8.503 0.410 RESID 203 (N): N 117.390 117.390 117.421 -0.031 RESID 203 (N): HA 4.594 4.594 4.688 -0.094 RESID 203 (N): CA 54.520 54.520 55.801 -1.281 RESID 203 (N): CB 37.246 37.246 37.995 -0.749 RESID 203 (N): H 6.926 6.926 8.018 -1.092 RESID 204 (V): N 123.434 123.434 122.126 1.308 RESID 204 (V): HA 4.242 4.242 4.057 0.185 RESID 204 (V): CA 66.236 66.236 66.294 -0.059 RESID 204 (V): CB 31.605 31.605 31.351 0.254 RESID 204 (V): H 7.660 7.660 7.709 -0.049 RESID 205 (L): N 117.301 117.301 120.482 -3.181 RESID 205 (L): HA 3.945 3.945 3.894 0.051 RESID 205 (L): CA 58.408 58.408 58.398 0.010 RESID 205 (L): CB 42.918 42.918 41.032 1.886 RESID 205 (L): H 8.573 8.573 8.635 -0.062 RESID 206 (A): N 120.290 120.290 122.130 -1.840 RESID 206 (A): HA 4.012 4.012 4.181 -0.169 RESID 206 (A): CA 56.195 56.195 55.420 0.775 RESID 206 (A): CB 17.911 17.911 18.326 -0.415 RESID 206 (A): H 8.188 8.188 8.485 -0.297 RESID 207 (W): N 121.219 121.219 120.747 0.472 RESID 207 (W): HA 4.110 4.110 4.156 -0.046 RESID 207 (W): CA 61.224 61.224 61.936 -0.712 RESID 207 (W): CB 28.712 28.712 29.393 -0.681 RESID 207 (W): H 8.406 8.406 8.360 0.046 RESID 208 (L): HA 3.517 3.517 3.664 -0.147 RESID 208 (L): CA 57.897 57.897 57.926 -0.029 RESID 208 (L): CB 40.880 40.880 41.338 -0.458 RESID 208 (L): H 8.620 8.620 8.618 0.002 RESID 209 (Y): N 117.656 117.656 119.013 -1.357 RESID 209 (Y): HA 3.956 3.956 4.115 -0.159 RESID 209 (Y): CA 64.704 64.704 61.916 2.788 RESID 209 (Y): CB 38.793 38.793 37.487 1.306 RESID 209 (Y): H 8.368 8.368 8.476 -0.108 RESID 210 (A): N 122.658 122.658 121.392 1.266 RESID 210 (A): HA 3.837 3.837 3.832 0.005 RESID 210 (A): CA 55.036 55.036 54.836 0.200 RESID 210 (A): CB 17.311 17.311 17.643 -0.332 RESID 210 (A): H 8.461 8.461 8.236 0.225 RESID 211 (A): N 123.868 123.868 121.796 2.072 RESID 211 (A): HA 3.761 3.761 3.692 0.069 RESID 211 (A): CA 55.551 55.551 54.810 0.741 RESID 211 (A): CB 17.992 17.992 18.056 -0.064 RESID 211 (A): H 8.564 8.564 7.738 0.826 RESID 212 (V): N 119.783 119.783 118.991 0.792 RESID 212 (V): HA 3.487 3.487 3.522 -0.035 RESID 212 (V): CA 66.576 66.576 66.327 0.249 RESID 212 (V): CB 31.575 31.575 31.763 -0.188 RESID 212 (V): H 8.008 8.008 8.020 -0.012 RESID 213 (I): N 124.428 124.428 116.884 7.544 RESID 213 (I): HA 3.559 3.559 3.722 -0.163 RESID 213 (I): CA 65.526 65.526 64.221 1.305 RESID 213 (I): CB 37.902 37.902 37.877 0.025 RESID 213 (I): H 8.576 8.576 8.154 0.422 RESID 214 (N): N 116.563 116.563 116.300 0.263 RESID 214 (N): HA 4.565 4.565 4.598 -0.033 RESID 214 (N): CA 54.579 54.579 54.911 -0.332 RESID 214 (N): CB 40.340 40.340 40.343 -0.002 RESID 214 (N): H 7.714 7.714 8.036 -0.322 RESID 215 (G): N 107.004 107.004 106.088 0.916 RESID 215 (G): CA 45.683 45.683 45.038 0.645 RESID 215 (G): H 7.861 7.861 8.330 -0.469 RESID 216 (D): N 125.780 125.780 124.524 1.256 RESID 216 (D): HA 5.019 5.019 4.622 0.397 RESID 216 (D): CA 53.643 53.643 54.863 -1.220 RESID 216 (D): CB 41.561 41.561 39.973 1.588 RESID 216 (D): H 8.560 8.560 7.906 0.654 RESID 217 (R): N 115.297 115.297 120.570 -5.273 RESID 217 (R): HA 3.711 3.711 3.164 0.547 RESID 217 (R): CA 54.520 54.520 55.089 -0.569 RESID 217 (R): CB 32.116 32.116 30.892 1.224 RESID 217 (R): H 7.984 7.984 7.265 0.719 RESID 218 (W): N 119.754 119.754 120.344 -0.590 RESID 218 (W): HA 4.120 4.120 4.313 -0.193 RESID 218 (W): CA 58.387 58.387 58.190 0.197 RESID 218 (W): CB 28.372 28.372 28.498 -0.126 RESID 218 (W): H 7.368 7.368 7.229 0.139 RESID 219 (F): HA 3.919 3.919 4.611 -0.692 RESID 219 (F): CA 55.315 55.315 56.540 -1.225 RESID 219 (F): CB 37.277 37.277 37.080 0.197 RESID 220 (L): N 122.632 122.632 121.608 1.024 RESID 220 (L): HA 3.931 3.931 4.094 -0.163 RESID 220 (L): CA 55.315 55.315 55.413 -0.099 RESID 220 (L): CB 40.790 40.790 42.073 -1.283 RESID 220 (L): H 6.447 6.447 7.233 -0.786 RESID 221 (N): N 119.503 119.503 119.481 0.022 RESID 221 (N): HA 4.709 4.709 4.910 -0.201 RESID 221 (N): CA 52.026 52.026 52.329 -0.303 RESID 221 (N): CB 40.598 40.598 40.029 0.569 RESID 221 (N): H 8.105 8.105 8.094 0.011 RESID 222 (R): N 116.408 116.408 117.397 -0.989 RESID 222 (R): HA 4.293 4.293 4.821 -0.528 RESID 222 (R): CA 55.600 55.600 55.378 0.222 RESID 222 (R): CB 28.997 28.997 30.337 -1.340 RESID 222 (R): H 8.099 8.099 8.604 -0.505 RESID 223 (F): N 120.398 120.398 122.956 -2.558 RESID 223 (F): HA 4.813 4.813 4.415 0.398 RESID 223 (F): CA 56.081 56.081 60.165 -4.084 RESID 223 (F): CB 40.085 40.085 39.893 0.192 RESID 223 (F): H 7.842 7.842 8.937 -1.095 RESID 224 (T): N 112.040 112.040 114.336 -2.296 RESID 224 (T): HA 4.653 4.653 3.985 0.668 RESID 224 (T): CA 60.708 60.708 63.427 -2.719 RESID 224 (T): CB 71.000 71.000 67.328 3.672 RESID 224 (T): H 8.231 8.231 8.393 -0.162 RESID 225 (T): N 116.627 116.627 117.602 -0.975 RESID 225 (T): HA 4.925 4.925 4.228 0.697 RESID 225 (T): CA 59.677 59.677 63.416 -3.739 RESID 225 (T): CB 69.989 69.989 70.354 -0.365 RESID 225 (T): H 8.107 8.107 7.933 0.174 RESID 226 (T): N 111.263 111.263 116.677 -5.414 RESID 226 (T): HA 4.727 4.727 4.347 0.380 RESID 226 (T): CA 59.740 59.740 61.637 -1.897 RESID 226 (T): CB 72.052 72.052 70.133 1.919 RESID 226 (T): H 8.481 8.481 8.241 0.240 RESID 227 (L): N 123.989 123.989 125.891 -1.902 RESID 227 (L): HA 3.986 3.986 4.215 -0.229 RESID 227 (L): CA 58.903 58.903 58.128 0.775 RESID 227 (L): CB 41.561 41.561 42.044 -0.483 RESID 227 (L): H 9.259 9.259 8.907 0.352 RESID 228 (N): N 115.183 115.183 117.247 -2.064 RESID 228 (N): HA 4.435 4.435 4.441 -0.006 RESID 228 (N): CA 56.961 56.961 57.844 -0.883 RESID 228 (N): CB 38.497 38.497 37.886 0.611 RESID 228 (N): H 8.598 8.598 8.472 0.126 RESID 229 (D): N 118.746 118.746 120.587 -1.841 RESID 229 (D): HA 4.367 4.367 4.446 -0.079 RESID 229 (D): CA 57.387 57.387 57.325 0.062 RESID 229 (D): CB 40.625 40.625 41.020 -0.395 RESID 229 (D): H 7.847 7.847 8.011 -0.164 RESID 230 (F): N 120.193 120.193 120.839 -0.646 RESID 230 (F): HA 3.808 3.808 4.118 -0.310 RESID 230 (F): CA 62.747 62.747 61.778 0.969 RESID 230 (F): CB 38.753 38.753 39.230 -0.477 RESID 230 (F): H 8.547 8.547 8.381 0.166 RESID 231 (N): N 118.852 118.852 118.370 0.482 RESID 231 (N): HA 4.472 4.472 4.246 0.226 RESID 231 (N): CA 55.344 55.344 56.201 -0.857 RESID 231 (N): CB 37.391 37.391 38.140 -0.749 RESID 231 (N): H 8.727 8.727 8.523 0.204 RESID 232 (L): N 120.221 120.221 121.192 -0.971 RESID 232 (L): HA 4.065 4.065 4.028 0.037 RESID 232 (L): CA 58.152 58.152 58.041 0.111 RESID 232 (L): CB 42.071 42.071 41.804 0.267 RESID 232 (L): H 7.516 7.516 8.633 -1.117 RESID 233 (V): N 119.649 119.649 118.475 1.174 RESID 233 (V): HA 3.604 3.604 3.614 -0.010 RESID 233 (V): CA 65.864 65.864 65.547 0.317 RESID 233 (V): CB 31.575 31.575 30.775 0.800 RESID 233 (V): H 6.987 6.987 8.027 -1.040 RESID 234 (A): N 122.056 122.056 123.233 -1.177 RESID 234 (A): HA 3.451 3.451 3.780 -0.329 RESID 234 (A): CA 55.741 55.741 55.140 0.601 RESID 234 (A): CB 16.971 16.971 18.314 -1.343 RESID 234 (A): H 8.480 8.480 8.071 0.409 RESID 235 (M): N 114.180 114.180 118.184 -4.004 RESID 235 (M): HA 4.272 4.272 4.025 0.247 RESID 235 (M): CA 59.003 59.003 59.173 -0.170 RESID 235 (M): CB 32.967 32.967 32.518 0.449 RESID 235 (M): H 7.950 7.950 8.379 -0.429 RESID 236 (K): N 120.217 120.217 120.096 0.121 RESID 236 (K): HA 3.945 3.945 3.829 0.116 RESID 236 (K): CA 58.378 58.378 58.655 -0.277 RESID 236 (K): CB 31.833 31.833 32.377 -0.544 RESID 236 (K): H 7.378 7.378 8.101 -0.723 RESID 237 (Y): N 115.853 115.853 115.087 0.766 RESID 237 (Y): HA 4.462 4.462 4.649 -0.187 RESID 237 (Y): CA 58.293 58.293 57.026 1.267 RESID 237 (Y): CB 38.668 38.668 37.824 0.844 RESID 237 (Y): H 7.392 7.392 7.394 -0.002 RESID 238 (N): N 115.965 115.965 115.440 0.525 RESID 238 (N): HA 4.403 4.403 4.296 0.107 RESID 238 (N): CA 54.834 54.834 54.271 0.563 RESID 238 (N): CB 36.881 36.881 37.675 -0.794 RESID 238 (N): H 7.914 7.914 7.878 0.036 RESID 239 (Y): N 120.379 120.379 119.364 1.015 RESID 239 (Y): HA 4.675 4.675 4.270 0.405 RESID 239 (Y): CA 57.387 57.387 58.505 -1.118 RESID 239 (Y): CB 37.788 37.788 38.475 -0.687 RESID 239 (Y): H 8.341 8.341 8.145 0.196 RESID 240 (E): N 122.559 122.559 122.505 0.054 RESID 240 (E): HA 4.317 4.317 4.318 -0.001 RESID 240 (E): CA 54.579 54.579 56.033 -1.454 RESID 240 (E): CB 30.802 30.802 29.564 1.238 RESID 240 (E): H 8.114 8.114 8.512 -0.398 RESID 241 (P): HA 4.314 4.314 4.459 -0.145 RESID 241 (P): CA 62.973 62.973 62.622 0.351 RESID 241 (P): CB 31.917 31.917 32.687 -0.770 RESID 242 (L): N 124.468 124.468 119.817 4.651 RESID 242 (L): HA 5.200 5.200 4.711 0.489 RESID 242 (L): CA 53.747 53.747 53.933 -0.186 RESID 242 (L): CB 45.560 45.560 46.516 -0.956 RESID 242 (L): H 9.650 9.650 9.112 0.538 RESID 243 (T): N 116.700 116.700 113.380 3.320 RESID 243 (T): HA 4.664 4.664 4.888 -0.224 RESID 243 (T): CA 59.429 59.429 59.862 -0.433 RESID 243 (T): CB 71.851 71.851 71.694 0.157 RESID 243 (T): H 9.279 9.279 8.580 0.699 RESID 244 (Q): N 119.764 119.764 121.570 -1.806 RESID 244 (Q): HA 3.827 3.827 4.062 -0.235 RESID 244 (Q): CA 58.130 58.130 59.446 -1.316 RESID 244 (Q): CB 27.777 27.777 28.344 -0.567 RESID 244 (Q): H 8.959 8.959 9.014 -0.055 RESID 245 (D): N 117.059 117.059 117.851 -0.792 RESID 245 (D): HA 4.325 4.325 4.369 -0.044 RESID 245 (D): CA 57.301 57.301 57.191 0.110 RESID 245 (D): CB 40.029 40.029 40.615 -0.586 RESID 245 (D): H 7.838 7.838 8.755 -0.917 RESID 246 (H): N 119.076 119.076 118.697 0.379 RESID 246 (H): HA 4.296 4.296 4.403 -0.107 RESID 246 (H): CA 58.645 58.645 59.397 -0.752 RESID 246 (H): CB 32.864 32.864 30.036 2.828 RESID 246 (H): H 7.333 7.333 7.625 -0.292 RESID 247 (V): N 118.215 118.215 119.724 -1.509 RESID 247 (V): HA 3.400 3.400 3.698 -0.298 RESID 247 (V): CA 67.257 67.257 66.838 0.419 RESID 247 (V): CB 31.010 31.010 31.691 -0.680 RESID 247 (V): H 7.565 7.565 8.514 -0.949 RESID 248 (D): N 119.651 119.651 119.950 -0.299 RESID 248 (D): HA 4.358 4.358 4.334 0.024 RESID 248 (D): CA 57.557 57.557 57.505 0.051 RESID 248 (D): CB 40.027 40.027 40.927 -0.900 RESID 248 (D): H 8.142 8.142 8.245 -0.103 RESID 249 (I): N 123.545 123.545 119.768 3.777 RESID 249 (I): HA 3.756 3.756 3.923 -0.167 RESID 249 (I): CA 64.832 64.832 64.328 0.504 RESID 249 (I): CB 37.817 37.817 38.031 -0.214 RESID 249 (I): H 8.017 8.017 7.411 0.606 RESID 250 (L): N 117.125 117.125 118.916 -1.791 RESID 250 (L): HA 4.094 4.094 4.106 -0.012 RESID 250 (L): CA 55.004 55.004 55.857 -0.853 RESID 250 (L): CB 42.662 42.662 40.746 1.916 RESID 250 (L): H 7.217 7.217 7.877 -0.660 RESID 251 (G): N 108.388 108.388 108.907 -0.519 RESID 251 (G): CA 48.708 48.708 48.590 0.118 RESID 251 (G): H 7.794 7.794 8.163 -0.369 RESID 252 (P): HA 4.243 4.243 4.099 0.144 RESID 252 (P): CA 66.036 66.036 65.362 0.674 RESID 252 (P): CB 32.172 32.172 31.175 0.997 RESID 253 (L): N 117.852 117.852 116.364 1.488 RESID 253 (L): HA 3.866 3.866 3.926 -0.060 RESID 253 (L): CA 57.301 57.301 57.000 0.301 RESID 253 (L): CB 40.539 40.539 41.549 -1.010 RESID 253 (L): H 7.344 7.344 7.625 -0.281 RESID 254 (S): N 117.191 117.191 115.221 1.970 RESID 254 (S): HA 4.154 4.154 3.960 0.194 RESID 254 (S): CA 60.705 60.705 60.746 -0.041 RESID 254 (S): CB 63.286 63.286 63.111 0.175 RESID 254 (S): H 7.883 7.883 7.805 0.078 RESID 255 (A): N 123.895 123.895 124.110 -0.215 RESID 255 (A): HA 4.078 4.078 4.100 -0.022 RESID 255 (A): CA 54.749 54.749 54.728 0.021 RESID 255 (A): CB 17.992 17.992 18.271 -0.279 RESID 255 (A): H 8.592 8.592 8.124 0.468 RESID 256 (Q): N 116.528 116.528 115.275 1.253 RESID 256 (Q): HA 4.011 4.011 4.258 -0.247 RESID 256 (Q): CA 58.634 58.634 57.152 1.482 RESID 256 (Q): CB 28.939 28.939 28.848 0.091 RESID 256 (Q): H 7.744 7.744 7.810 -0.066 RESID 257 (T): N 103.056 103.056 106.706 -3.650 RESID 257 (T): HA 4.277 4.277 4.520 -0.243 RESID 257 (T): CA 62.236 62.236 61.747 0.489 RESID 257 (T): CB 72.277 72.277 71.800 0.477 RESID 257 (T): H 7.401 7.401 7.651 -0.250 RESID 258 (G): N 111.697 111.697 112.171 -0.474 RESID 258 (G): CA 45.900 45.900 45.841 0.059 RESID 258 (G): H 8.113 8.113 8.548 -0.435 RESID 259 (I): N 120.078 120.078 123.610 -3.532 RESID 259 (I): HA 4.451 4.451 4.298 0.153 RESID 259 (I): CA 58.903 58.903 58.932 -0.029 RESID 259 (I): CB 38.497 38.497 36.280 2.217 RESID 259 (I): H 7.598 7.598 7.547 0.051 RESID 260 (A): N 107.454 107.454 131.931 -24.477 RESID 260 (A): HA 4.178 4.178 4.327 -0.149 RESID 260 (A): CA 52.622 52.622 52.432 0.190 RESID 260 (A): CB 18.417 18.417 19.448 -1.031 RESID 260 (A): H 9.477 9.477 8.629 0.848 RESID 261 (V): N 124.569 124.569 122.466 2.103 RESID 261 (V): HA 4.095 4.095 3.822 0.273 RESID 261 (V): CA 66.637 66.637 65.500 1.137 RESID 261 (V): CB 31.575 31.575 31.772 -0.197 RESID 261 (V): H 8.927 8.927 8.738 0.189 RESID 262 (L): N 117.285 117.285 118.705 -1.420 RESID 262 (L): HA 3.827 3.827 3.962 -0.135 RESID 262 (L): CA 58.067 58.067 57.206 0.861 RESID 262 (L): CB 39.774 39.774 40.864 -1.090 RESID 262 (L): H 8.949 8.949 8.087 0.862 RESID 263 (D): N 120.854 120.854 120.548 0.306 RESID 263 (D): HA 4.639 4.639 4.579 0.060 RESID 263 (D): CA 57.131 57.131 56.922 0.209 RESID 263 (D): CB 39.178 39.178 40.624 -1.446 RESID 263 (D): H 7.011 7.011 8.034 -1.023 RESID 264 (M): N 124.661 124.661 121.059 3.602 RESID 264 (M): HA 4.343 4.343 4.155 0.188 RESID 264 (M): CA 57.131 57.131 57.810 -0.679 RESID 264 (M): CB 31.172 31.172 31.921 -0.749 RESID 264 (M): H 8.025 8.025 7.865 0.160 RESID 265 (C): N 117.740 117.740 118.499 -0.759 RESID 265 (C): HA 3.534 3.534 3.682 -0.148 RESID 265 (C): CA 64.317 64.317 63.539 0.778 RESID 265 (C): CB 25.564 25.564 25.894 -0.330 RESID 265 (C): H 8.703 8.703 8.596 0.107 RESID 266 (A): N 123.346 123.346 122.295 1.051 RESID 266 (A): HA 3.884 3.884 4.024 -0.140 RESID 266 (A): CA 55.174 55.174 55.278 -0.104 RESID 266 (A): CB 17.911 17.911 18.092 -0.181 RESID 266 (A): H 7.745 7.745 7.932 -0.187 RESID 267 (A): N 122.668 122.668 122.270 0.398 RESID 267 (A): HA 4.236 4.236 4.088 0.148 RESID 267 (A): CA 54.778 54.778 54.932 -0.154 RESID 267 (A): CB 18.247 18.247 18.528 -0.281 RESID 267 (A): H 7.513 7.513 8.071 -0.558 RESID 268 (L): N 119.844 119.844 120.438 -0.594 RESID 268 (L): HA 3.924 3.924 3.928 -0.004 RESID 268 (L): CA 57.613 57.613 57.712 -0.099 RESID 268 (L): CB 40.681 40.681 41.388 -0.707 RESID 268 (L): H 8.304 8.304 8.511 -0.207 RESID 269 (K): N 119.140 119.140 118.618 0.522 RESID 269 (K): HA 3.629 3.629 3.946 -0.317 RESID 269 (K): CA 60.279 60.279 59.571 0.709 RESID 269 (K): CB 33.052 33.052 32.450 0.602 RESID 269 (K): H 8.881 8.881 8.463 0.418 RESID 270 (E): N 116.647 116.647 117.926 -1.279 RESID 270 (E): HA 4.085 4.085 4.190 -0.105 RESID 270 (E): CA 58.903 58.903 58.148 0.755 RESID 270 (E): CB 29.223 29.223 29.924 -0.702 RESID 270 (E): H 7.107 7.107 7.867 -0.760 RESID 271 (L): N 120.657 120.657 120.847 -0.190 RESID 271 (L): HA 3.992 3.992 4.030 -0.038 RESID 271 (L): CA 57.872 57.872 58.160 -0.288 RESID 271 (L): CB 42.326 42.326 41.674 0.652 RESID 271 (L): H 7.757 7.757 8.596 -0.839 RESID 272 (L): N 119.651 119.651 117.816 1.835 RESID 272 (L): HA 3.535 3.535 3.921 -0.386 RESID 272 (L): CA 57.356 57.356 56.912 0.444 RESID 272 (L): CB 40.880 40.880 41.829 -0.949 RESID 272 (L): H 8.336 8.336 8.297 0.039 RESID 273 (Q): N 113.087 113.087 114.317 -1.230 RESID 273 (Q): HA 4.099 4.099 4.262 -0.163 RESID 273 (Q): CA 58.387 58.387 56.499 1.888 RESID 273 (Q): CB 30.159 30.159 31.390 -1.230 RESID 273 (Q): H 7.422 7.422 7.751 -0.329 RESID 274 (N): N 113.925 113.925 114.588 -0.663 RESID 274 (N): HA 4.921 4.921 4.750 0.171 RESID 274 (N): CA 53.747 53.747 53.885 -0.137 RESID 274 (N): CB 40.625 40.625 39.753 0.872 RESID 274 (N): H 8.388 8.388 8.420 -0.032 RESID 275 (G): N 109.040 109.040 109.590 -0.550 RESID 275 (G): CA 44.709 44.709 47.093 -2.384 RESID 275 (G): H 7.698 7.698 8.480 -0.782 RESID 276 (M): N 115.183 115.183 118.848 -3.665 RESID 276 (M): HA 4.434 4.434 4.581 -0.147 RESID 276 (M): CA 56.791 56.791 54.014 2.777 RESID 276 (M): CB 33.637 33.637 33.262 0.375 RESID 276 (M): H 8.599 8.599 7.624 0.975 RESID 277 (N): N 118.020 118.020 119.689 -1.669 RESID 277 (N): HA 4.301 4.301 4.506 -0.205 RESID 277 (N): CA 53.983 53.983 54.293 -0.310 RESID 277 (N): CB 37.987 37.987 38.328 -0.341 RESID 277 (N): H 9.033 9.033 7.583 1.450 RESID 278 (G): N 104.906 104.906 113.186 -8.280 RESID 278 (G): CA 45.645 45.645 45.341 0.304 RESID 278 (G): H 8.538 8.538 8.514 0.024 RESID 279 (R): N 120.056 120.056 119.411 0.645 RESID 279 (R): HA 4.237 4.237 4.606 -0.369 RESID 279 (R): CA 55.344 55.344 54.420 0.924 RESID 279 (R): CB 31.491 31.491 33.183 -1.692 RESID 279 (R): H 7.257 7.257 7.991 -0.734 RESID 280 (T): N 106.223 106.223 111.909 -5.686 RESID 280 (T): HA 5.028 5.028 5.359 -0.331 RESID 280 (T): CA 59.684 59.684 60.955 -1.271 RESID 280 (T): CB 72.787 72.787 71.680 1.107 RESID 280 (T): H 7.726 7.726 8.274 -0.548 RESID 281 (I): N 121.214 121.214 120.822 0.392 RESID 281 (I): HA 4.301 4.301 4.593 -0.292 RESID 281 (I): CA 62.066 62.066 60.775 1.291 RESID 281 (I): CB 40.539 40.539 41.774 -1.235 RESID 281 (I): H 8.761 8.761 8.931 -0.170 RESID 282 (L): N 128.347 128.347 125.590 2.757 RESID 282 (L): HA 3.850 3.850 3.908 -0.058 RESID 282 (L): CA 55.344 55.344 55.840 -0.496 RESID 282 (L): CB 40.539 40.539 39.610 0.929 RESID 282 (L): H 9.905 9.905 9.642 0.263 RESID 283 (G): N 103.322 103.322 103.245 0.077 RESID 283 (G): CA 45.645 45.645 44.791 0.854 RESID 283 (G): H 8.937 8.937 8.565 0.372 RESID 284 (S): N 116.619 116.619 115.741 0.878 RESID 284 (S): HA 4.950 4.950 4.987 -0.037 RESID 284 (S): CA 56.961 56.961 55.881 1.080 RESID 284 (S): CB 65.044 65.044 64.690 0.354 RESID 284 (S): H 8.612 8.612 8.046 0.566 RESID 285 (T): N 114.513 114.513 117.497 -2.984 RESID 285 (T): HA 4.598 4.598 4.571 0.027 RESID 285 (T): CA 61.739 61.739 62.991 -1.252 RESID 285 (T): CB 69.214 69.214 68.815 0.399 RESID 285 (T): H 8.601 8.601 8.714 -0.113 RESID 286 (I): N 117.511 117.511 116.437 1.074 RESID 286 (I): HA 4.496 4.496 4.648 -0.152 RESID 286 (I): CA 59.173 59.173 59.658 -0.485 RESID 286 (I): CB 41.887 41.887 40.472 1.415 RESID 286 (I): H 7.931 7.931 7.421 0.510 RESID 287 (L): N 121.101 121.101 116.864 4.237 RESID 287 (L): HA 4.157 4.157 4.261 -0.104 RESID 287 (L): CA 54.520 54.520 53.081 1.440 RESID 287 (L): CB 40.083 40.083 44.404 -4.321 RESID 287 (L): H 8.025 8.025 8.115 -0.090 RESID 288 (E): HA 3.720 3.720 4.289 -0.569 RESID 288 (E): CA 55.770 55.770 54.701 1.069 RESID 288 (E): CB 29.904 29.904 32.506 -2.602 RESID 289 (D): N 121.287 121.287 117.198 4.089 RESID 289 (D): HA 4.513 4.513 4.675 -0.162 RESID 289 (D): CA 52.281 52.281 53.944 -1.663 RESID 289 (D): CB 42.922 42.922 41.388 1.534 RESID 289 (D): H 8.014 8.014 8.543 -0.529 RESID 290 (E): N 118.245 118.245 119.777 -1.532 RESID 290 (E): HA 3.904 3.904 4.178 -0.274 RESID 290 (E): CA 57.614 57.614 57.211 0.403 RESID 290 (E): CB 30.499 30.499 29.680 0.819 RESID 290 (E): H 7.432 7.432 8.575 -1.143 RESID 291 (F): N 120.606 120.606 119.394 1.212 RESID 291 (F): HA 4.838 4.838 4.575 0.263 RESID 291 (F): CA 56.536 56.536 57.742 -1.206 RESID 291 (F): CB 39.774 39.774 39.752 0.022 RESID 291 (F): H 8.835 8.835 7.879 0.956 RESID 292 (T): N 111.349 111.349 115.074 -3.725 RESID 292 (T): HA 4.670 4.670 4.468 0.202 RESID 292 (T): CA 59.344 59.344 60.492 -1.148 RESID 292 (T): CB 69.299 69.299 68.827 0.472 RESID 292 (T): H 8.757 8.757 8.315 0.442 RESID 293 (P): HA 3.988 3.988 4.739 -0.751 RESID 293 (P): CA 65.606 65.606 62.110 3.496 RESID 293 (P): CB 31.321 31.321 32.758 -1.437 RESID 294 (F): N 114.627 114.627 115.938 -1.311 RESID 294 (F): HA 4.201 4.201 4.292 -0.091 RESID 294 (F): CA 59.676 59.676 60.733 -1.057 RESID 294 (F): CB 38.582 38.582 38.635 -0.053 RESID 294 (F): H 7.310 7.310 8.901 -1.591 RESID 295 (D): N 120.210 120.210 116.150 4.060 RESID 295 (D): HA 4.404 4.404 4.796 -0.392 RESID 295 (D): CA 57.098 57.098 53.939 3.159 RESID 295 (D): CB 41.475 41.475 43.597 -2.122 RESID 295 (D): H 7.837 7.837 8.137 -0.300 RESID 296 (V): N 119.070 119.070 124.288 -5.218 RESID 296 (V): HA 3.602 3.602 4.408 -0.806 RESID 296 (V): CA 66.491 66.491 61.719 4.772 RESID 296 (V): CB 31.605 31.605 32.930 -1.325 RESID 296 (V): H 7.945 7.945 8.712 -0.767 RESID 297 (V): N 119.540 119.540 116.910 2.630 RESID 297 (V): HA 3.601 3.601 4.508 -0.907 RESID 297 (V): CA 66.379 66.379 62.553 3.826 RESID 297 (V): CB 31.605 31.605 34.644 -3.039 RESID 297 (V): H 8.109 8.109 8.857 -0.748 RESID 298 (R): N 119.680 119.680 117.986 1.694 RESID 298 (R): HA 4.010 4.010 4.030 -0.020 RESID 298 (R): CA 58.634 58.634 58.626 0.008 RESID 298 (R): CB 30.028 30.028 27.669 2.359 RESID 298 (R): H 7.710 7.710 8.971 -1.261 RESID 299 (Q): N 117.786 117.786 121.564 -3.778 RESID 299 (Q): HA 4.158 4.158 4.261 -0.103 RESID 299 (Q): CA 57.557 57.557 55.904 1.653 RESID 299 (Q): CB 29.308 29.308 27.450 1.858 RESID 299 (Q): H 8.033 8.033 7.988 0.045 RESID 300 (C): N 115.786 115.786 119.347 -3.561 RESID 300 (C): HA 4.470 4.470 4.591 -0.121 RESID 300 (C): CA 59.934 59.934 56.753 3.181 RESID 300 (C): CB 28.293 28.293 31.044 -2.751 RESID 300 (C): H 8.071 8.071 7.903 0.168 RESID 301 (S): N 116.258 116.258 116.443 -0.185 RESID 301 (S): HA 4.407 4.407 4.264 0.143 RESID 301 (S): CA 59.485 59.485 60.361 -0.876 RESID 301 (S): CB 63.286 63.286 63.185 0.100 RESID 301 (S): H 7.883 7.883 8.885 -1.002 RESID 302 (G): N 110.709 110.709 107.353 3.356 RESID 302 (G): CA 45.239 45.239 45.082 0.157 RESID 302 (G): H 8.355 8.355 7.795 0.560 RESID 303 (V): N 119.189 119.189 116.917 2.272 RESID 303 (V): HA 4.057 4.057 3.235 0.822 RESID 303 (V): CA 62.236 62.236 64.134 -1.898 RESID 303 (V): CB 32.626 32.626 30.383 2.243 RESID 303 (V): H 7.710 7.710 7.989 -0.279 RESID 304 (T): N 118.009 118.009 116.196 1.813 RESID 304 (T): HA 4.279 4.279 4.177 0.102 RESID 304 (T): CA 61.556 61.556 64.709 -3.153 RESID 304 (T): CB 69.894 69.894 68.875 1.019 RESID 304 (T): H 8.109 8.109 8.092 0.017 RESID 305 (F): N 123.287 123.287 118.414 4.873 RESID 305 (F): HA 4.605 4.605 4.951 -0.346 RESID 305 (F): CA 57.727 57.727 56.152 1.575 RESID 305 (F): CB 39.859 39.859 38.144 1.715 RESID 305 (F): H 8.298 8.298 7.558 0.740 N HA C CA CB H RESID 189 (Q): 3.835 0.110 ----- -1.519 0.263 0.177 RESID 190 (T): 5.278 -0.188 ----- 0.196 -0.366 0.326 RESID 191 (A): 1.929 -0.453 ----- 1.301 -2.511 0.437 RESID 192 (Q): 2.040 -0.325 ----- 0.729 -1.621 -0.197 RESID 193 (A): 2.815 -0.061 ----- -0.673 0.404 -0.284 RESID 194 (A): 2.913 -0.318 ----- 1.377 -1.530 0.974 RESID 195 (G): 1.100 ----- ----- -0.748 ----- -0.461 RESID 196 (T): 0.870 -0.151 ----- 1.451 -1.209 0.012 RESID 197 (D): 0.727 -0.026 ----- 0.830 1.402 -0.136 RESID 198 (T): 4.907 0.289 ----- -1.732 2.140 0.436 RESID 199 (T): 8.017 -0.581 ----- 1.975 -2.174 0.224 RESID 200 (I): -0.721 -0.268 ----- -0.843 -0.107 -0.006 RESID 201 (T): 6.663 -0.512 ----- -0.469 -1.119 -0.275 RESID 202 (L): -1.340 -0.384 ----- -0.312 1.417 0.410 RESID 203 (N): -0.031 -0.094 ----- -1.281 -0.749 -1.092 RESID 204 (V): 1.308 0.185 ----- -0.059 0.254 -0.049 RESID 205 (L): -3.181 0.051 ----- 0.010 1.886 -0.062 RESID 206 (A): -1.840 -0.169 ----- 0.775 -0.415 -0.297 RESID 207 (W): 0.472 -0.046 ----- -0.712 -0.681 0.046 RESID 208 (L): ----- -0.147 ----- -0.029 -0.458 0.002 RESID 209 (Y): -1.357 -0.159 ----- 2.788 1.306 -0.108 RESID 210 (A): 1.266 0.005 ----- 0.200 -0.332 0.225 RESID 211 (A): 2.072 0.069 ----- 0.741 -0.064 0.826 RESID 212 (V): 0.792 -0.035 ----- 0.249 -0.188 -0.012 RESID 213 (I): 7.544 -0.163 ----- 1.305 0.025 0.422 RESID 214 (N): 0.263 -0.033 ----- -0.332 -0.002 -0.322 RESID 215 (G): 0.916 ----- ----- 0.645 ----- -0.469 RESID 216 (D): 1.256 0.397 ----- -1.220 1.588 0.654 RESID 217 (R): -5.273 0.547 ----- -0.569 1.224 0.719 RESID 218 (W): -0.590 -0.193 ----- 0.197 -0.126 0.139 RESID 219 (F): ----- -0.692 ----- -1.225 0.197 ----- RESID 220 (L): 1.024 -0.163 ----- -0.099 -1.283 -0.786 RESID 221 (N): 0.022 -0.201 ----- -0.303 0.569 0.011 RESID 222 (R): -0.989 -0.528 ----- 0.222 -1.340 -0.505 RESID 223 (F): -2.558 0.398 ----- -4.084 0.192 -1.095 RESID 224 (T): -2.296 0.668 ----- -2.719 3.672 -0.162 RESID 225 (T): -0.975 0.697 ----- -3.739 -0.365 0.174 RESID 226 (T): -5.414 0.380 ----- -1.897 1.919 0.240 RESID 227 (L): -1.902 -0.229 ----- 0.775 -0.483 0.352 RESID 228 (N): -2.064 -0.006 ----- -0.883 0.611 0.126 RESID 229 (D): -1.841 -0.079 ----- 0.062 -0.395 -0.164 RESID 230 (F): -0.646 -0.310 ----- 0.969 -0.477 0.166 RESID 231 (N): 0.482 0.226 ----- -0.857 -0.749 0.204 RESID 232 (L): -0.971 0.037 ----- 0.111 0.267 -1.117 RESID 233 (V): 1.174 -0.010 ----- 0.317 0.800 -1.040 RESID 234 (A): -1.177 -0.329 ----- 0.601 -1.343 0.409 RESID 235 (M): -4.004 0.247 ----- -0.170 0.449 -0.429 RESID 236 (K): 0.121 0.116 ----- -0.277 -0.544 -0.723 RESID 237 (Y): 0.766 -0.187 ----- 1.267 0.844 -0.002 RESID 238 (N): 0.525 0.107 ----- 0.563 -0.794 0.036 RESID 239 (Y): 1.015 0.405 ----- -1.118 -0.687 0.196 RESID 240 (E): 0.054 -0.001 ----- -1.454 1.238 -0.398 RESID 241 (P): ----- -0.145 ----- 0.351 -0.770 ----- RESID 242 (L): 4.651 0.489 ----- -0.186 -0.956 0.538 RESID 243 (T): 3.320 -0.224 ----- -0.433 0.157 0.699 RESID 244 (Q): -1.806 -0.235 ----- -1.316 -0.567 -0.055 RESID 245 (D): -0.792 -0.044 ----- 0.110 -0.586 -0.917 RESID 246 (H): 0.379 -0.107 ----- -0.752 2.828 -0.292 RESID 247 (V): -1.509 -0.298 ----- 0.419 -0.680 -0.949 RESID 248 (D): -0.299 0.024 ----- 0.051 -0.900 -0.103 RESID 249 (I): 3.777 -0.167 ----- 0.504 -0.214 0.606 RESID 250 (L): -1.791 -0.012 ----- -0.853 1.916 -0.660 RESID 251 (G): -0.519 ----- ----- 0.118 ----- -0.369 RESID 252 (P): ----- 0.144 ----- 0.674 0.997 ----- RESID 253 (L): 1.488 -0.060 ----- 0.301 -1.010 -0.281 RESID 254 (S): 1.970 0.194 ----- -0.041 0.175 0.078 RESID 255 (A): -0.215 -0.022 ----- 0.021 -0.279 0.468 RESID 256 (Q): 1.253 -0.247 ----- 1.482 0.091 -0.066 RESID 257 (T): -3.650 -0.243 ----- 0.489 0.477 -0.250 RESID 258 (G): -0.474 ----- ----- 0.059 ----- -0.435 RESID 259 (I): -3.532 0.153 ----- -0.029 2.217 0.051 RESID 260 (A): -24.477 -0.149 ----- 0.190 -1.031 0.848 RESID 261 (V): 2.103 0.273 ----- 1.137 -0.197 0.189 RESID 262 (L): -1.420 -0.135 ----- 0.861 -1.090 0.862 RESID 263 (D): 0.306 0.060 ----- 0.209 -1.446 -1.023 RESID 264 (M): 3.602 0.188 ----- -0.679 -0.749 0.160 RESID 265 (C): -0.759 -0.148 ----- 0.778 -0.330 0.107 RESID 266 (A): 1.051 -0.140 ----- -0.104 -0.181 -0.187 RESID 267 (A): 0.398 0.148 ----- -0.154 -0.281 -0.558 RESID 268 (L): -0.594 -0.004 ----- -0.099 -0.707 -0.207 RESID 269 (K): 0.522 -0.317 ----- 0.709 0.602 0.418 RESID 270 (E): -1.279 -0.105 ----- 0.755 -0.702 -0.760 RESID 271 (L): -0.190 -0.038 ----- -0.288 0.652 -0.839 RESID 272 (L): 1.835 -0.386 ----- 0.444 -0.949 0.039 RESID 273 (Q): -1.230 -0.163 ----- 1.888 -1.230 -0.329 RESID 274 (N): -0.663 0.171 ----- -0.137 0.872 -0.032 RESID 275 (G): -0.550 ----- ----- -2.384 ----- -0.782 RESID 276 (M): -3.665 -0.147 ----- 2.777 0.375 0.975 RESID 277 (N): -1.669 -0.205 ----- -0.310 -0.341 1.450 RESID 278 (G): -8.280 ----- ----- 0.304 ----- 0.024 RESID 279 (R): 0.645 -0.369 ----- 0.924 -1.692 -0.734 RESID 280 (T): -5.686 -0.331 ----- -1.271 1.107 -0.548 RESID 281 (I): 0.392 -0.292 ----- 1.291 -1.235 -0.170 RESID 282 (L): 2.757 -0.058 ----- -0.496 0.929 0.263 RESID 283 (G): 0.077 ----- ----- 0.854 ----- 0.372 RESID 284 (S): 0.878 -0.037 ----- 1.080 0.354 0.566 RESID 285 (T): -2.984 0.027 ----- -1.252 0.399 -0.113 RESID 286 (I): 1.074 -0.152 ----- -0.485 1.415 0.510 RESID 287 (L): 4.237 -0.104 ----- 1.440 -4.321 -0.090 RESID 288 (E): ----- -0.569 ----- 1.069 -2.602 ----- RESID 289 (D): 4.089 -0.162 ----- -1.663 1.534 -0.529 RESID 290 (E): -1.532 -0.274 ----- 0.403 0.819 -1.143 RESID 291 (F): 1.212 0.263 ----- -1.206 0.022 0.956 RESID 292 (T): -3.725 0.202 ----- -1.148 0.472 0.442 RESID 293 (P): ----- -0.751 ----- 3.496 -1.437 ----- RESID 294 (F): -1.311 -0.091 ----- -1.057 -0.053 -1.591 RESID 295 (D): 4.060 -0.392 ----- 3.159 -2.122 -0.300 RESID 296 (V): -5.218 -0.806 ----- 4.772 -1.325 -0.767 RESID 297 (V): 2.630 -0.907 ----- 3.826 -3.039 -0.748 RESID 298 (R): 1.694 -0.020 ----- 0.008 2.359 -1.261 RESID 299 (Q): -3.778 -0.103 ----- 1.653 1.858 0.045 RESID 300 (C): -3.561 -0.121 ----- 3.181 -2.751 0.168 RESID 301 (S): -0.185 0.143 ----- -0.876 0.100 -1.002 RESID 302 (G): 3.356 ----- ----- 0.157 ----- 0.560 RESID 303 (V): 2.272 0.822 ----- -1.898 2.243 -0.279 RESID 304 (T): 1.813 0.102 ----- -3.153 1.019 0.017 RESID 305 (F): 4.873 -0.346 ----- 1.575 1.715 0.740 DATA CS_STAT_INFO N RMS: 3.579 ppm Count: 112 Average Difference: 0.040 +/- 3.595 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 125 Average Difference: 0.039 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.376 ppm Count: 118 Average Difference: -0.087 +/- 1.379 ppm DATA CS_STAT_INFO CB RMS: 1.285 ppm Count: 110 Average Difference: 0.062 +/- 1.289 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 113 Average Difference: 0.077 +/- 0.558 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 188 (R): N 121.886 121.886 121.563 0.323 RESID 188 (R): HA 4.242 4.242 3.991 0.251 RESID 188 (R): CA 56.487 56.487 56.768 -0.281 RESID 188 (R): CB 30.857 30.857 29.823 1.034 RESID 188 (R): H 8.475 8.475 8.585 -0.110 RESID 189 (Q): N 121.336 121.336 115.615 5.721 RESID 189 (Q): HA 4.302 4.302 4.046 0.256 RESID 189 (Q): CA 56.366 56.366 57.740 -1.374 RESID 189 (Q): CB 29.254 29.254 27.961 1.293 RESID 189 (Q): H 8.553 8.553 8.866 -0.313 RESID 190 (T): N 115.273 115.273 111.214 4.059 RESID 190 (T): HA 4.275 4.275 4.268 0.007 RESID 190 (T): CA 62.066 62.066 62.880 -0.814 RESID 190 (T): CB 69.894 69.894 69.143 0.751 RESID 190 (T): H 8.123 8.123 7.847 0.276 RESID 191 (A): N 126.029 126.029 124.864 1.165 RESID 191 (A): HA 4.247 4.247 4.206 0.041 RESID 191 (A): CA 52.537 52.537 52.771 -0.234 RESID 191 (A): CB 19.183 19.183 19.370 -0.187 RESID 191 (A): H 8.284 8.284 7.730 0.554 RESID 192 (Q): N 119.614 119.614 119.462 0.152 RESID 192 (Q): HA 4.217 4.217 4.559 -0.342 RESID 192 (Q): CA 55.685 55.685 54.554 1.131 RESID 192 (Q): CB 29.513 29.513 31.347 -1.834 RESID 192 (Q): H 8.287 8.287 8.225 0.062 RESID 193 (A): N 125.571 125.571 121.509 4.062 RESID 193 (A): HA 4.246 4.246 4.767 -0.521 RESID 193 (A): CA 52.537 52.537 51.607 0.930 RESID 193 (A): CB 19.268 19.268 20.751 -1.483 RESID 193 (A): H 8.271 8.271 8.317 -0.046 RESID 194 (A): N 123.461 123.461 122.439 1.022 RESID 194 (A): HA 4.250 4.250 4.118 0.132 RESID 194 (A): CA 52.593 52.593 54.313 -1.720 RESID 194 (A): CB 19.324 19.324 18.752 0.572 RESID 194 (A): H 8.275 8.275 8.505 -0.230 RESID 195 (G): N 108.312 108.312 103.058 5.254 RESID 195 (G): CA 45.219 45.219 45.785 -0.566 RESID 195 (G): H 8.328 8.328 8.090 0.238 RESID 196 (T): N 112.710 112.710 111.425 1.285 RESID 196 (T): HA 4.334 4.334 4.463 -0.129 RESID 196 (T): CA 61.471 61.471 62.038 -0.567 RESID 196 (T): CB 69.894 69.894 71.011 -1.117 RESID 196 (T): H 7.998 7.998 7.591 0.407 RESID 197 (D): N 122.862 122.862 123.414 -0.552 RESID 197 (D): HA 4.609 4.609 4.564 0.045 RESID 197 (D): CA 54.262 54.262 53.959 0.303 RESID 197 (D): CB 41.135 41.135 42.184 -1.050 RESID 197 (D): H 8.404 8.404 8.342 0.062 RESID 198 (T): N 114.709 114.709 111.277 3.432 RESID 198 (T): HA 4.400 4.400 4.797 -0.397 RESID 198 (T): CA 61.223 61.223 60.575 0.648 RESID 198 (T): CB 70.490 70.490 72.015 -1.525 RESID 198 (T): H 7.895 7.895 8.003 -0.108 RESID 199 (T): N 122.785 122.785 120.038 2.747 RESID 199 (T): HA 3.961 3.961 4.224 -0.264 RESID 199 (T): CA 63.286 63.286 63.419 -0.133 RESID 199 (T): CB 68.958 68.958 68.901 0.057 RESID 199 (T): H 8.354 8.354 8.627 -0.273 RESID 200 (I): N 127.902 127.902 129.826 -1.924 RESID 200 (I): HA 3.807 3.807 4.128 -0.321 RESID 200 (I): CA 60.965 60.965 61.589 -0.624 RESID 200 (I): CB 35.860 35.860 35.736 0.124 RESID 200 (I): H 9.362 9.362 9.170 0.192 RESID 201 (T): N 130.379 130.379 122.476 7.903 RESID 201 (T): HA 3.521 3.521 4.033 -0.512 RESID 201 (T): CA 66.637 66.637 66.934 -0.297 RESID 201 (T): CB 67.411 67.411 68.600 -1.189 RESID 201 (T): H 7.834 7.834 8.113 -0.279 RESID 202 (L): N 120.049 120.049 121.645 -1.596 RESID 202 (L): HA 3.715 3.715 4.082 -0.367 RESID 202 (L): CA 58.387 58.387 58.736 -0.349 RESID 202 (L): CB 43.148 43.148 41.696 1.452 RESID 202 (L): H 8.913 8.913 8.624 0.289 RESID 203 (N): N 117.390 117.390 117.313 0.077 RESID 203 (N): HA 4.594 4.594 4.674 -0.080 RESID 203 (N): CA 54.520 54.520 55.817 -1.297 RESID 203 (N): CB 37.246 37.246 37.969 -0.723 RESID 203 (N): H 6.926 6.926 7.930 -1.004 RESID 204 (V): N 123.434 123.434 122.122 1.312 RESID 204 (V): HA 4.242 4.242 4.057 0.185 RESID 204 (V): CA 66.236 66.236 66.263 -0.027 RESID 204 (V): CB 31.605 31.605 31.362 0.243 RESID 204 (V): H 7.660 7.660 7.672 -0.012 RESID 205 (L): N 117.301 117.301 120.777 -3.476 RESID 205 (L): HA 3.945 3.945 3.866 0.079 RESID 205 (L): CA 58.408 58.408 58.468 -0.060 RESID 205 (L): CB 42.918 42.918 41.038 1.880 RESID 205 (L): H 8.573 8.573 8.663 -0.090 RESID 206 (A): N 120.290 120.290 122.045 -1.755 RESID 206 (A): HA 4.012 4.012 4.161 -0.149 RESID 206 (A): CA 56.195 56.195 55.434 0.760 RESID 206 (A): CB 17.911 17.911 18.321 -0.410 RESID 206 (A): H 8.188 8.188 8.530 -0.342 RESID 207 (W): N 121.219 121.219 120.730 0.489 RESID 207 (W): HA 4.110 4.110 4.194 -0.084 RESID 207 (W): CA 61.224 61.224 62.348 -1.124 RESID 207 (W): CB 28.712 28.712 29.457 -0.745 RESID 207 (W): H 8.406 8.406 8.518 -0.112 RESID 208 (L): HA 3.517 3.517 3.711 -0.194 RESID 208 (L): CA 57.897 57.897 58.260 -0.363 RESID 208 (L): CB 40.880 40.880 41.020 -0.140 RESID 208 (L): H 8.620 8.620 8.804 -0.184 RESID 209 (Y): N 117.656 117.656 118.739 -1.083 RESID 209 (Y): HA 3.956 3.956 4.061 -0.105 RESID 209 (Y): CA 64.704 64.704 61.981 2.723 RESID 209 (Y): CB 38.793 38.793 37.461 1.332 RESID 209 (Y): H 8.368 8.368 8.565 -0.197 RESID 210 (A): N 122.658 122.658 121.387 1.271 RESID 210 (A): HA 3.837 3.837 3.813 0.024 RESID 210 (A): CA 55.036 55.036 54.868 0.168 RESID 210 (A): CB 17.311 17.311 17.624 -0.313 RESID 210 (A): H 8.461 8.461 8.415 0.046 RESID 211 (A): N 123.868 123.868 121.631 2.237 RESID 211 (A): HA 3.761 3.761 3.725 0.036 RESID 211 (A): CA 55.551 55.551 54.777 0.774 RESID 211 (A): CB 17.992 17.992 18.203 -0.211 RESID 211 (A): H 8.564 8.564 7.822 0.742 RESID 212 (V): N 119.783 119.783 119.307 0.476 RESID 212 (V): HA 3.487 3.487 3.576 -0.089 RESID 212 (V): CA 66.576 66.576 66.775 -0.199 RESID 212 (V): CB 31.575 31.575 31.585 -0.010 RESID 212 (V): H 8.008 8.008 8.107 -0.099 RESID 213 (I): N 124.428 124.428 117.415 7.013 RESID 213 (I): HA 3.559 3.559 3.672 -0.113 RESID 213 (I): CA 65.526 65.526 64.274 1.252 RESID 213 (I): CB 37.902 37.902 37.795 0.107 RESID 213 (I): H 8.576 8.576 8.190 0.386 RESID 214 (N): N 116.563 116.563 116.072 0.491 RESID 214 (N): HA 4.565 4.565 4.605 -0.040 RESID 214 (N): CA 54.579 54.579 54.787 -0.208 RESID 214 (N): CB 40.340 40.340 40.504 -0.164 RESID 214 (N): H 7.714 7.714 7.962 -0.248 RESID 215 (G): N 107.004 107.004 106.426 0.578 RESID 215 (G): CA 45.683 45.683 45.062 0.621 RESID 215 (G): H 7.861 7.861 8.380 -0.519 RESID 216 (D): N 125.780 125.780 124.395 1.385 RESID 216 (D): HA 5.019 5.019 4.615 0.404 RESID 216 (D): CA 53.643 53.643 54.854 -1.211 RESID 216 (D): CB 41.561 41.561 39.933 1.628 RESID 216 (D): H 8.560 8.560 7.810 0.750 RESID 217 (R): N 115.297 115.297 120.282 -4.985 RESID 217 (R): HA 3.711 3.711 3.278 0.433 RESID 217 (R): CA 54.520 54.520 54.995 -0.475 RESID 217 (R): CB 32.116 32.116 30.853 1.263 RESID 217 (R): H 7.984 7.984 7.323 0.661 RESID 218 (W): N 119.754 119.754 119.818 -0.064 RESID 218 (W): HA 4.120 4.120 4.281 -0.161 RESID 218 (W): CA 58.387 58.387 57.595 0.792 RESID 218 (W): CB 28.372 28.372 28.096 0.276 RESID 218 (W): H 7.368 7.368 7.291 0.077 RESID 219 (F): HA 3.919 3.919 4.574 -0.655 RESID 219 (F): CA 55.315 55.315 56.338 -1.023 RESID 219 (F): CB 37.277 37.277 37.416 -0.139 RESID 220 (L): N 122.632 122.632 121.909 0.723 RESID 220 (L): HA 3.931 3.931 4.026 -0.095 RESID 220 (L): CA 55.315 55.315 55.402 -0.087 RESID 220 (L): CB 40.790 40.790 41.439 -0.649 RESID 220 (L): H 6.447 6.447 7.203 -0.756 RESID 221 (N): N 119.503 119.503 121.691 -2.188 RESID 221 (N): HA 4.709 4.709 4.921 -0.212 RESID 221 (N): CA 52.026 52.026 52.465 -0.439 RESID 221 (N): CB 40.598 40.598 40.194 0.404 RESID 221 (N): H 8.105 8.105 8.016 0.089 RESID 222 (R): N 116.408 116.408 117.854 -1.446 RESID 222 (R): HA 4.293 4.293 4.196 0.097 RESID 222 (R): CA 55.600 55.600 56.599 -0.999 RESID 222 (R): CB 28.997 28.997 29.844 -0.847 RESID 222 (R): H 8.099 8.099 8.221 -0.122 RESID 223 (F): N 120.398 120.398 119.309 1.089 RESID 223 (F): HA 4.813 4.813 4.843 -0.030 RESID 223 (F): CA 56.081 56.081 56.385 -0.304 RESID 223 (F): CB 40.085 40.085 41.794 -1.710 RESID 223 (F): H 7.842 7.842 7.992 -0.150 RESID 224 (T): N 112.040 112.040 109.750 2.290 RESID 224 (T): HA 4.653 4.653 5.009 -0.356 RESID 224 (T): CA 60.708 60.708 60.329 0.379 RESID 224 (T): CB 71.000 71.000 71.972 -0.972 RESID 224 (T): H 8.231 8.231 8.402 -0.171 RESID 225 (T): N 116.627 116.627 114.498 2.129 RESID 225 (T): HA 4.925 4.925 4.685 0.240 RESID 225 (T): CA 59.677 59.677 59.796 -0.119 RESID 225 (T): CB 69.989 69.989 70.610 -0.621 RESID 225 (T): H 8.107 8.107 8.116 -0.009 RESID 226 (T): N 111.263 111.263 116.122 -4.859 RESID 226 (T): HA 4.727 4.727 4.478 0.249 RESID 226 (T): CA 59.740 59.740 61.857 -2.117 RESID 226 (T): CB 72.052 72.052 70.172 1.880 RESID 226 (T): H 8.481 8.481 8.260 0.221 RESID 227 (L): N 123.989 123.989 125.159 -1.170 RESID 227 (L): HA 3.986 3.986 4.163 -0.177 RESID 227 (L): CA 58.903 58.903 58.416 0.487 RESID 227 (L): CB 41.561 41.561 42.179 -0.619 RESID 227 (L): H 9.259 9.259 8.791 0.468 RESID 228 (N): N 115.183 115.183 117.087 -1.904 RESID 228 (N): HA 4.435 4.435 4.409 0.026 RESID 228 (N): CA 56.961 56.961 57.349 -0.388 RESID 228 (N): CB 38.497 38.497 38.140 0.357 RESID 228 (N): H 8.598 8.598 8.490 0.108 RESID 229 (D): N 118.746 118.746 120.248 -1.502 RESID 229 (D): HA 4.367 4.367 4.440 -0.073 RESID 229 (D): CA 57.387 57.387 57.149 0.238 RESID 229 (D): CB 40.625 40.625 40.907 -0.282 RESID 229 (D): H 7.847 7.847 7.921 -0.074 RESID 230 (F): N 120.193 120.193 121.110 -0.917 RESID 230 (F): HA 3.808 3.808 4.084 -0.276 RESID 230 (F): CA 62.747 62.747 61.853 0.894 RESID 230 (F): CB 38.753 38.753 39.192 -0.439 RESID 230 (F): H 8.547 8.547 8.421 0.126 RESID 231 (N): N 118.852 118.852 118.419 0.433 RESID 231 (N): HA 4.472 4.472 4.258 0.214 RESID 231 (N): CA 55.344 55.344 56.194 -0.850 RESID 231 (N): CB 37.391 37.391 38.077 -0.686 RESID 231 (N): H 8.727 8.727 8.525 0.202 RESID 232 (L): N 120.221 120.221 121.185 -0.964 RESID 232 (L): HA 4.065 4.065 3.992 0.073 RESID 232 (L): CA 58.152 58.152 57.996 0.156 RESID 232 (L): CB 42.071 42.071 41.766 0.305 RESID 232 (L): H 7.516 7.516 8.473 -0.957 RESID 233 (V): N 119.649 119.649 118.634 1.015 RESID 233 (V): HA 3.604 3.604 3.548 0.056 RESID 233 (V): CA 65.864 65.864 65.717 0.147 RESID 233 (V): CB 31.575 31.575 30.890 0.685 RESID 233 (V): H 6.987 6.987 7.971 -0.984 RESID 234 (A): N 122.056 122.056 122.129 -0.073 RESID 234 (A): HA 3.451 3.451 3.835 -0.384 RESID 234 (A): CA 55.741 55.741 55.064 0.677 RESID 234 (A): CB 16.971 16.971 18.158 -1.187 RESID 234 (A): H 8.480 8.480 8.146 0.334 RESID 235 (M): N 114.180 114.180 118.201 -4.021 RESID 235 (M): HA 4.272 4.272 4.031 0.241 RESID 235 (M): CA 59.003 59.003 59.164 -0.161 RESID 235 (M): CB 32.967 32.967 32.535 0.432 RESID 235 (M): H 7.950 7.950 8.404 -0.454 RESID 236 (K): N 120.217 120.217 119.615 0.602 RESID 236 (K): HA 3.945 3.945 3.824 0.121 RESID 236 (K): CA 58.378 58.378 58.503 -0.125 RESID 236 (K): CB 31.833 31.833 32.279 -0.445 RESID 236 (K): H 7.378 7.378 7.745 -0.367 RESID 237 (Y): N 115.853 115.853 115.087 0.766 RESID 237 (Y): HA 4.462 4.462 4.667 -0.205 RESID 237 (Y): CA 58.293 58.293 56.834 1.460 RESID 237 (Y): CB 38.668 38.668 37.932 0.736 RESID 237 (Y): H 7.392 7.392 7.367 0.025 RESID 238 (N): N 115.965 115.965 115.039 0.926 RESID 238 (N): HA 4.403 4.403 4.390 0.013 RESID 238 (N): CA 54.834 54.834 54.797 0.037 RESID 238 (N): CB 36.881 36.881 37.129 -0.248 RESID 238 (N): H 7.914 7.914 7.831 0.083 RESID 239 (Y): N 120.379 120.379 118.184 2.195 RESID 239 (Y): HA 4.675 4.675 4.887 -0.212 RESID 239 (Y): CA 57.387 57.387 56.727 0.660 RESID 239 (Y): CB 37.788 37.788 40.365 -2.578 RESID 239 (Y): H 8.341 8.341 8.280 0.061 RESID 240 (E): N 122.559 122.559 123.164 -0.605 RESID 240 (E): HA 4.317 4.317 4.349 -0.032 RESID 240 (E): CA 54.579 54.579 55.479 -0.900 RESID 240 (E): CB 30.802 30.802 29.826 0.976 RESID 240 (E): H 8.114 8.114 8.761 -0.647 RESID 241 (P): HA 4.314 4.314 4.472 -0.158 RESID 241 (P): CA 62.973 62.973 62.735 0.238 RESID 241 (P): CB 31.917 31.917 32.499 -0.582 RESID 242 (L): N 124.468 124.468 120.855 3.613 RESID 242 (L): HA 5.200 5.200 4.719 0.481 RESID 242 (L): CA 53.747 53.747 54.035 -0.288 RESID 242 (L): CB 45.560 45.560 46.349 -0.789 RESID 242 (L): H 9.650 9.650 9.282 0.368 RESID 243 (T): N 116.700 116.700 113.577 3.123 RESID 243 (T): HA 4.664 4.664 4.851 -0.187 RESID 243 (T): CA 59.429 59.429 59.784 -0.355 RESID 243 (T): CB 71.851 71.851 71.812 0.039 RESID 243 (T): H 9.279 9.279 8.512 0.767 RESID 244 (Q): N 119.764 119.764 121.355 -1.591 RESID 244 (Q): HA 3.827 3.827 4.054 -0.227 RESID 244 (Q): CA 58.130 58.130 59.262 -1.132 RESID 244 (Q): CB 27.777 27.777 28.239 -0.462 RESID 244 (Q): H 8.959 8.959 8.916 0.043 RESID 245 (D): N 117.059 117.059 116.775 0.284 RESID 245 (D): HA 4.325 4.325 4.384 -0.059 RESID 245 (D): CA 57.301 57.301 57.153 0.148 RESID 245 (D): CB 40.029 40.029 40.436 -0.407 RESID 245 (D): H 7.838 7.838 8.786 -0.948 RESID 246 (H): N 119.076 119.076 119.030 0.046 RESID 246 (H): HA 4.296 4.296 4.381 -0.085 RESID 246 (H): CA 58.645 58.645 59.185 -0.540 RESID 246 (H): CB 32.864 32.864 29.988 2.876 RESID 246 (H): H 7.333 7.333 7.508 -0.175 RESID 247 (V): N 118.215 118.215 119.696 -1.481 RESID 247 (V): HA 3.400 3.400 3.677 -0.277 RESID 247 (V): CA 67.257 67.257 66.876 0.381 RESID 247 (V): CB 31.010 31.010 31.670 -0.660 RESID 247 (V): H 7.565 7.565 8.478 -0.913 RESID 248 (D): N 119.651 119.651 120.480 -0.829 RESID 248 (D): HA 4.358 4.358 4.377 -0.019 RESID 248 (D): CA 57.557 57.557 57.455 0.102 RESID 248 (D): CB 40.027 40.027 40.971 -0.944 RESID 248 (D): H 8.142 8.142 8.151 -0.009 RESID 249 (I): N 123.545 123.545 120.014 3.531 RESID 249 (I): HA 3.756 3.756 3.803 -0.047 RESID 249 (I): CA 64.832 64.832 65.199 -0.367 RESID 249 (I): CB 37.817 37.817 38.140 -0.323 RESID 249 (I): H 8.017 8.017 7.993 0.024 RESID 250 (L): N 117.125 117.125 119.025 -1.900 RESID 250 (L): HA 4.094 4.094 4.045 0.049 RESID 250 (L): CA 55.004 55.004 55.704 -0.700 RESID 250 (L): CB 42.662 42.662 40.659 2.003 RESID 250 (L): H 7.217 7.217 7.643 -0.426 RESID 251 (G): N 108.388 108.388 108.873 -0.485 RESID 251 (G): CA 48.708 48.708 47.511 1.197 RESID 251 (G): H 7.794 7.794 8.079 -0.285 RESID 252 (P): HA 4.243 4.243 4.201 0.042 RESID 252 (P): CA 66.036 66.036 63.946 2.090 RESID 252 (P): CB 32.172 32.172 30.700 1.472 RESID 253 (L): N 117.852 117.852 115.571 2.281 RESID 253 (L): HA 3.866 3.866 4.294 -0.428 RESID 253 (L): CA 57.301 57.301 55.325 1.976 RESID 253 (L): CB 40.539 40.539 43.394 -2.855 RESID 253 (L): H 7.344 7.344 7.403 -0.059 RESID 254 (S): N 117.191 117.191 116.647 0.544 RESID 254 (S): HA 4.154 4.154 4.172 -0.018 RESID 254 (S): CA 60.705 60.705 61.107 -0.402 RESID 254 (S): CB 63.286 63.286 63.233 0.053 RESID 254 (S): H 7.883 7.883 8.048 -0.165 RESID 255 (A): N 123.895 123.895 123.722 0.173 RESID 255 (A): HA 4.078 4.078 4.132 -0.054 RESID 255 (A): CA 54.749 54.749 54.383 0.366 RESID 255 (A): CB 17.992 17.992 18.281 -0.289 RESID 255 (A): H 8.592 8.592 7.918 0.674 RESID 256 (Q): N 116.528 116.528 115.741 0.787 RESID 256 (Q): HA 4.011 4.011 4.151 -0.140 RESID 256 (Q): CA 58.634 58.634 57.712 0.922 RESID 256 (Q): CB 28.939 28.939 28.854 0.085 RESID 256 (Q): H 7.744 7.744 8.313 -0.569 RESID 257 (T): N 103.056 103.056 106.074 -3.018 RESID 257 (T): HA 4.277 4.277 4.569 -0.292 RESID 257 (T): CA 62.236 62.236 61.632 0.604 RESID 257 (T): CB 72.277 72.277 71.279 0.998 RESID 257 (T): H 7.401 7.401 7.424 -0.023 RESID 258 (G): N 111.697 111.697 111.998 -0.301 RESID 258 (G): CA 45.900 45.900 45.772 0.128 RESID 258 (G): H 8.113 8.113 8.322 -0.209 RESID 259 (I): N 120.078 120.078 123.114 -3.036 RESID 259 (I): HA 4.451 4.451 4.345 0.106 RESID 259 (I): CA 58.903 58.903 58.649 0.254 RESID 259 (I): CB 38.497 38.497 36.464 2.033 RESID 259 (I): H 7.598 7.598 7.564 0.034 RESID 260 (A): N 107.454 107.454 131.338 -23.884 RESID 260 (A): HA 4.178 4.178 4.265 -0.087 RESID 260 (A): CA 52.622 52.622 52.559 0.063 RESID 260 (A): CB 18.417 18.417 19.490 -1.073 RESID 260 (A): H 9.477 9.477 8.578 0.899 RESID 261 (V): N 124.569 124.569 122.224 2.345 RESID 261 (V): HA 4.095 4.095 3.874 0.221 RESID 261 (V): CA 66.637 66.637 65.429 1.208 RESID 261 (V): CB 31.575 31.575 31.629 -0.054 RESID 261 (V): H 8.927 8.927 8.716 0.211 RESID 262 (L): N 117.285 117.285 118.432 -1.147 RESID 262 (L): HA 3.827 3.827 3.984 -0.157 RESID 262 (L): CA 58.067 58.067 57.381 0.686 RESID 262 (L): CB 39.774 39.774 40.904 -1.131 RESID 262 (L): H 8.949 8.949 8.050 0.899 RESID 263 (D): N 120.854 120.854 121.554 -0.700 RESID 263 (D): HA 4.639 4.639 4.667 -0.028 RESID 263 (D): CA 57.131 57.131 56.978 0.153 RESID 263 (D): CB 39.178 39.178 41.282 -2.104 RESID 263 (D): H 7.011 7.011 7.820 -0.809 RESID 264 (M): N 124.661 124.661 120.582 4.079 RESID 264 (M): HA 4.343 4.343 4.151 0.192 RESID 264 (M): CA 57.131 57.131 57.430 -0.299 RESID 264 (M): CB 31.172 31.172 31.995 -0.823 RESID 264 (M): H 8.025 8.025 8.008 0.017 RESID 265 (C): N 117.740 117.740 118.046 -0.306 RESID 265 (C): HA 3.534 3.534 3.698 -0.164 RESID 265 (C): CA 64.317 64.317 63.755 0.562 RESID 265 (C): CB 25.564 25.564 25.894 -0.330 RESID 265 (C): H 8.703 8.703 8.630 0.073 RESID 266 (A): N 123.346 123.346 122.312 1.034 RESID 266 (A): HA 3.884 3.884 4.020 -0.136 RESID 266 (A): CA 55.174 55.174 55.131 0.043 RESID 266 (A): CB 17.911 17.911 18.114 -0.203 RESID 266 (A): H 7.745 7.745 7.760 -0.015 RESID 267 (A): N 122.668 122.668 122.480 0.188 RESID 267 (A): HA 4.236 4.236 4.122 0.114 RESID 267 (A): CA 54.778 54.778 55.026 -0.248 RESID 267 (A): CB 18.247 18.247 18.568 -0.321 RESID 267 (A): H 7.513 7.513 8.170 -0.657 RESID 268 (L): N 119.844 119.844 120.400 -0.556 RESID 268 (L): HA 3.924 3.924 3.951 -0.027 RESID 268 (L): CA 57.613 57.613 57.546 0.067 RESID 268 (L): CB 40.681 40.681 41.389 -0.708 RESID 268 (L): H 8.304 8.304 8.390 -0.086 RESID 269 (K): N 119.140 119.140 118.956 0.184 RESID 269 (K): HA 3.629 3.629 3.939 -0.310 RESID 269 (K): CA 60.279 60.279 59.561 0.718 RESID 269 (K): CB 33.052 33.052 32.430 0.622 RESID 269 (K): H 8.881 8.881 8.526 0.355 RESID 270 (E): N 116.647 116.647 117.207 -0.560 RESID 270 (E): HA 4.085 4.085 4.231 -0.146 RESID 270 (E): CA 58.903 58.903 58.315 0.588 RESID 270 (E): CB 29.223 29.223 30.079 -0.856 RESID 270 (E): H 7.107 7.107 7.638 -0.531 RESID 271 (L): N 120.657 120.657 120.377 0.280 RESID 271 (L): HA 3.992 3.992 4.084 -0.092 RESID 271 (L): CA 57.872 57.872 57.934 -0.062 RESID 271 (L): CB 42.326 42.326 41.599 0.727 RESID 271 (L): H 7.757 7.757 8.410 -0.653 RESID 272 (L): N 119.651 119.651 118.257 1.394 RESID 272 (L): HA 3.535 3.535 3.949 -0.414 RESID 272 (L): CA 57.356 57.356 56.545 0.811 RESID 272 (L): CB 40.880 40.880 42.047 -1.167 RESID 272 (L): H 8.336 8.336 8.359 -0.023 RESID 273 (Q): N 113.087 113.087 116.648 -3.561 RESID 273 (Q): HA 4.099 4.099 4.079 0.020 RESID 273 (Q): CA 58.387 58.387 56.216 2.171 RESID 273 (Q): CB 30.159 30.159 31.100 -0.941 RESID 273 (Q): H 7.422 7.422 7.856 -0.434 RESID 274 (N): N 113.925 113.925 115.115 -1.190 RESID 274 (N): HA 4.921 4.921 4.779 0.142 RESID 274 (N): CA 53.747 53.747 53.785 -0.038 RESID 274 (N): CB 40.625 40.625 40.175 0.450 RESID 274 (N): H 8.388 8.388 8.623 -0.235 RESID 275 (G): N 109.040 109.040 108.715 0.325 RESID 275 (G): CA 44.709 44.709 43.828 0.881 RESID 275 (G): H 7.698 7.698 7.900 -0.202 RESID 276 (M): N 115.183 115.183 118.025 -2.842 RESID 276 (M): HA 4.434 4.434 4.123 0.311 RESID 276 (M): CA 56.791 56.791 56.365 0.426 RESID 276 (M): CB 33.637 33.637 32.164 1.473 RESID 276 (M): H 8.599 8.599 8.691 -0.092 RESID 277 (N): N 118.020 118.020 119.244 -1.224 RESID 277 (N): HA 4.301 4.301 4.602 -0.301 RESID 277 (N): CA 53.983 53.983 54.343 -0.360 RESID 277 (N): CB 37.987 37.987 38.326 -0.339 RESID 277 (N): H 9.033 9.033 8.620 0.413 RESID 278 (G): N 104.906 104.906 106.975 -2.069 RESID 278 (G): CA 45.645 45.645 45.026 0.619 RESID 278 (G): H 8.538 8.538 8.237 0.301 RESID 279 (R): N 120.056 120.056 120.252 -0.196 RESID 279 (R): HA 4.237 4.237 4.625 -0.388 RESID 279 (R): CA 55.344 55.344 54.508 0.836 RESID 279 (R): CB 31.491 31.491 33.214 -1.723 RESID 279 (R): H 7.257 7.257 7.637 -0.380 RESID 280 (T): N 106.223 106.223 112.130 -5.907 RESID 280 (T): HA 5.028 5.028 5.377 -0.349 RESID 280 (T): CA 59.684 59.684 60.640 -0.956 RESID 280 (T): CB 72.787 72.787 71.532 1.255 RESID 280 (T): H 7.726 7.726 8.277 -0.551 RESID 281 (I): N 121.214 121.214 121.234 -0.020 RESID 281 (I): HA 4.301 4.301 4.806 -0.505 RESID 281 (I): CA 62.066 62.066 60.628 1.438 RESID 281 (I): CB 40.539 40.539 41.494 -0.955 RESID 281 (I): H 8.761 8.761 9.065 -0.304 RESID 282 (L): N 128.347 128.347 125.606 2.741 RESID 282 (L): HA 3.850 3.850 3.902 -0.052 RESID 282 (L): CA 55.344 55.344 55.802 -0.458 RESID 282 (L): CB 40.539 40.539 39.541 0.998 RESID 282 (L): H 9.905 9.905 9.627 0.278 RESID 283 (G): N 103.322 103.322 103.493 -0.171 RESID 283 (G): CA 45.645 45.645 44.866 0.779 RESID 283 (G): H 8.937 8.937 8.557 0.380 RESID 284 (S): N 116.619 116.619 115.291 1.328 RESID 284 (S): HA 4.950 4.950 5.007 -0.057 RESID 284 (S): CA 56.961 56.961 56.076 0.885 RESID 284 (S): CB 65.044 65.044 64.803 0.241 RESID 284 (S): H 8.612 8.612 8.032 0.580 RESID 285 (T): N 114.513 114.513 117.299 -2.786 RESID 285 (T): HA 4.598 4.598 4.585 0.013 RESID 285 (T): CA 61.739 61.739 62.477 -0.738 RESID 285 (T): CB 69.214 69.214 68.961 0.253 RESID 285 (T): H 8.601 8.601 8.697 -0.096 RESID 286 (I): N 117.511 117.511 116.795 0.716 RESID 286 (I): HA 4.496 4.496 4.639 -0.143 RESID 286 (I): CA 59.173 59.173 59.453 -0.280 RESID 286 (I): CB 41.887 41.887 40.907 0.980 RESID 286 (I): H 7.931 7.931 7.432 0.499 RESID 287 (L): N 121.101 121.101 115.888 5.213 RESID 287 (L): HA 4.157 4.157 4.358 -0.201 RESID 287 (L): CA 54.520 54.520 53.201 1.319 RESID 287 (L): CB 40.083 40.083 43.979 -3.896 RESID 287 (L): H 8.025 8.025 8.146 -0.121 RESID 288 (E): HA 3.720 3.720 4.261 -0.541 RESID 288 (E): CA 55.770 55.770 54.472 1.298 RESID 288 (E): CB 29.904 29.904 32.652 -2.748 RESID 289 (D): N 121.287 121.287 117.095 4.192 RESID 289 (D): HA 4.513 4.513 4.659 -0.146 RESID 289 (D): CA 52.281 52.281 53.965 -1.684 RESID 289 (D): CB 42.922 42.922 41.398 1.524 RESID 289 (D): H 8.014 8.014 8.538 -0.524 RESID 290 (E): N 118.245 118.245 119.768 -1.523 RESID 290 (E): HA 3.904 3.904 4.189 -0.285 RESID 290 (E): CA 57.614 57.614 57.134 0.480 RESID 290 (E): CB 30.499 30.499 29.677 0.822 RESID 290 (E): H 7.432 7.432 8.524 -1.092 RESID 291 (F): N 120.606 120.606 119.332 1.274 RESID 291 (F): HA 4.838 4.838 4.521 0.317 RESID 291 (F): CA 56.536 56.536 57.586 -1.050 RESID 291 (F): CB 39.774 39.774 39.773 0.001 RESID 291 (F): H 8.835 8.835 7.836 0.999 RESID 292 (T): N 111.349 111.349 115.738 -4.389 RESID 292 (T): HA 4.670 4.670 4.433 0.237 RESID 292 (T): CA 59.344 59.344 60.766 -1.422 RESID 292 (T): CB 69.299 69.299 68.811 0.488 RESID 292 (T): H 8.757 8.757 8.349 0.408 RESID 293 (P): HA 3.988 3.988 4.697 -0.709 RESID 293 (P): CA 65.606 65.606 62.169 3.437 RESID 293 (P): CB 31.321 31.321 32.726 -1.405 RESID 294 (F): N 114.627 114.627 116.406 -1.779 RESID 294 (F): HA 4.201 4.201 4.358 -0.157 RESID 294 (F): CA 59.676 59.676 60.637 -0.961 RESID 294 (F): CB 38.582 38.582 38.727 -0.145 RESID 294 (F): H 7.310 7.310 8.955 -1.645 RESID 295 (D): N 120.210 120.210 116.294 3.916 RESID 295 (D): HA 4.404 4.404 4.813 -0.409 RESID 295 (D): CA 57.098 57.098 53.443 3.655 RESID 295 (D): CB 41.475 41.475 44.470 -2.995 RESID 295 (D): H 7.837 7.837 8.044 -0.207 RESID 296 (V): N 119.070 119.070 120.463 -1.393 RESID 296 (V): HA 3.602 3.602 4.332 -0.730 RESID 296 (V): CA 66.491 66.491 62.144 4.347 RESID 296 (V): CB 31.605 31.605 33.222 -1.617 RESID 296 (V): H 7.945 7.945 8.720 -0.775 RESID 297 (V): N 119.540 119.540 114.807 4.733 RESID 297 (V): HA 3.601 3.601 4.354 -0.753 RESID 297 (V): CA 66.379 66.379 62.183 4.196 RESID 297 (V): CB 31.605 31.605 34.416 -2.811 RESID 297 (V): H 8.109 8.109 8.895 -0.786 RESID 298 (R): N 119.680 119.680 118.844 0.836 RESID 298 (R): HA 4.010 4.010 4.081 -0.071 RESID 298 (R): CA 58.634 58.634 57.762 0.872 RESID 298 (R): CB 30.028 30.028 27.958 2.070 RESID 298 (R): H 7.710 7.710 8.869 -1.159 RESID 299 (Q): N 117.786 117.786 118.940 -1.154 RESID 299 (Q): HA 4.158 4.158 4.149 0.009 RESID 299 (Q): CA 57.557 57.557 57.200 0.357 RESID 299 (Q): CB 29.308 29.308 28.968 0.340 RESID 299 (Q): H 8.033 8.033 8.175 -0.142 RESID 300 (C): N 115.786 115.786 116.537 -0.751 RESID 300 (C): HA 4.470 4.470 4.581 -0.111 RESID 300 (C): CA 59.934 59.934 57.091 2.843 RESID 300 (C): CB 28.293 28.293 29.616 -1.323 RESID 300 (C): H 8.071 8.071 7.388 0.683 RESID 301 (S): N 116.258 116.258 118.091 -1.833 RESID 301 (S): HA 4.407 4.407 4.652 -0.245 RESID 301 (S): CA 59.485 59.485 57.528 1.957 RESID 301 (S): CB 63.286 63.286 64.378 -1.092 RESID 301 (S): H 7.883 7.883 8.589 -0.706 RESID 302 (G): N 110.709 110.709 111.764 -1.055 RESID 302 (G): CA 45.239 45.239 46.421 -1.182 RESID 302 (G): H 8.355 8.355 8.243 0.112 RESID 303 (V): N 119.189 119.189 111.358 7.831 RESID 303 (V): HA 4.057 4.057 3.561 0.496 RESID 303 (V): CA 62.236 62.236 63.412 -1.176 RESID 303 (V): CB 32.626 32.626 29.978 2.648 RESID 303 (V): H 7.710 7.710 8.087 -0.377 RESID 304 (T): N 118.009 118.009 114.407 3.602 RESID 304 (T): HA 4.279 4.279 4.350 -0.071 RESID 304 (T): CA 61.556 61.556 62.989 -1.433 RESID 304 (T): CB 69.894 69.894 69.758 0.136 RESID 304 (T): H 8.109 8.109 7.835 0.274 RESID 305 (F): N 123.287 123.287 120.264 3.023 RESID 305 (F): HA 4.605 4.605 4.692 -0.087 RESID 305 (F): CA 57.727 57.727 59.668 -1.941 RESID 305 (F): CB 39.859 39.859 39.666 0.193 RESID 305 (F): H 8.298 8.298 7.896 0.402 N HA C CA CB H RESID 189 (Q): 5.721 0.256 ----- -1.374 1.293 -0.313 RESID 190 (T): 4.059 0.007 ----- -0.814 0.751 0.276 RESID 191 (A): 1.165 0.041 ----- -0.234 -0.187 0.554 RESID 192 (Q): 0.152 -0.342 ----- 1.131 -1.834 0.062 RESID 193 (A): 4.062 -0.521 ----- 0.930 -1.483 -0.046 RESID 194 (A): 1.022 0.132 ----- -1.720 0.572 -0.230 RESID 195 (G): 5.254 ----- ----- -0.566 ----- 0.238 RESID 196 (T): 1.285 -0.129 ----- -0.567 -1.117 0.407 RESID 197 (D): -0.552 0.045 ----- 0.303 -1.050 0.062 RESID 198 (T): 3.432 -0.397 ----- 0.648 -1.525 -0.108 RESID 199 (T): 2.747 -0.264 ----- -0.133 0.057 -0.273 RESID 200 (I): -1.924 -0.321 ----- -0.624 0.124 0.192 RESID 201 (T): 7.903 -0.512 ----- -0.297 -1.189 -0.279 RESID 202 (L): -1.596 -0.367 ----- -0.349 1.452 0.289 RESID 203 (N): 0.077 -0.080 ----- -1.297 -0.723 -1.004 RESID 204 (V): 1.312 0.185 ----- -0.027 0.243 -0.012 RESID 205 (L): -3.476 0.079 ----- -0.060 1.880 -0.090 RESID 206 (A): -1.755 -0.149 ----- 0.760 -0.410 -0.342 RESID 207 (W): 0.489 -0.084 ----- -1.124 -0.745 -0.112 RESID 208 (L): ----- -0.194 ----- -0.363 -0.140 -0.184 RESID 209 (Y): -1.083 -0.105 ----- 2.723 1.332 -0.197 RESID 210 (A): 1.271 0.024 ----- 0.168 -0.313 0.046 RESID 211 (A): 2.237 0.036 ----- 0.774 -0.211 0.742 RESID 212 (V): 0.476 -0.089 ----- -0.199 -0.010 -0.099 RESID 213 (I): 7.013 -0.113 ----- 1.252 0.107 0.386 RESID 214 (N): 0.491 -0.040 ----- -0.208 -0.164 -0.248 RESID 215 (G): 0.578 ----- ----- 0.621 ----- -0.519 RESID 216 (D): 1.385 0.404 ----- -1.211 1.628 0.750 RESID 217 (R): -4.985 0.433 ----- -0.475 1.263 0.661 RESID 218 (W): -0.064 -0.161 ----- 0.792 0.276 0.077 RESID 219 (F): ----- -0.655 ----- -1.023 -0.139 ----- RESID 220 (L): 0.723 -0.095 ----- -0.087 -0.649 -0.756 RESID 221 (N): -2.188 -0.212 ----- -0.439 0.404 0.089 RESID 222 (R): -1.446 0.097 ----- -0.999 -0.847 -0.122 RESID 223 (F): 1.089 -0.030 ----- -0.304 -1.710 -0.150 RESID 224 (T): 2.290 -0.356 ----- 0.379 -0.972 -0.171 RESID 225 (T): 2.129 0.240 ----- -0.119 -0.621 -0.009 RESID 226 (T): -4.859 0.249 ----- -2.117 1.880 0.221 RESID 227 (L): -1.170 -0.177 ----- 0.487 -0.619 0.468 RESID 228 (N): -1.904 0.026 ----- -0.388 0.357 0.108 RESID 229 (D): -1.502 -0.073 ----- 0.238 -0.282 -0.074 RESID 230 (F): -0.917 -0.276 ----- 0.894 -0.439 0.126 RESID 231 (N): 0.433 0.214 ----- -0.850 -0.686 0.202 RESID 232 (L): -0.964 0.073 ----- 0.156 0.305 -0.957 RESID 233 (V): 1.015 0.056 ----- 0.147 0.685 -0.984 RESID 234 (A): -0.073 -0.384 ----- 0.677 -1.187 0.334 RESID 235 (M): -4.021 0.241 ----- -0.161 0.432 -0.454 RESID 236 (K): 0.602 0.121 ----- -0.125 -0.445 -0.367 RESID 237 (Y): 0.766 -0.205 ----- 1.460 0.736 0.025 RESID 238 (N): 0.926 0.013 ----- 0.037 -0.248 0.083 RESID 239 (Y): 2.195 -0.212 ----- 0.660 -2.578 0.061 RESID 240 (E): -0.605 -0.032 ----- -0.900 0.976 -0.647 RESID 241 (P): ----- -0.158 ----- 0.238 -0.582 ----- RESID 242 (L): 3.613 0.481 ----- -0.288 -0.789 0.368 RESID 243 (T): 3.123 -0.187 ----- -0.355 0.039 0.767 RESID 244 (Q): -1.591 -0.227 ----- -1.132 -0.462 0.043 RESID 245 (D): 0.284 -0.059 ----- 0.148 -0.407 -0.948 RESID 246 (H): 0.046 -0.085 ----- -0.540 2.876 -0.175 RESID 247 (V): -1.481 -0.277 ----- 0.381 -0.660 -0.913 RESID 248 (D): -0.829 -0.019 ----- 0.102 -0.944 -0.009 RESID 249 (I): 3.531 -0.047 ----- -0.367 -0.323 0.024 RESID 250 (L): -1.900 0.049 ----- -0.700 2.003 -0.426 RESID 251 (G): -0.485 ----- ----- 1.197 ----- -0.285 RESID 252 (P): ----- 0.042 ----- 2.090 1.472 ----- RESID 253 (L): 2.281 -0.428 ----- 1.976 -2.855 -0.059 RESID 254 (S): 0.544 -0.018 ----- -0.402 0.053 -0.165 RESID 255 (A): 0.173 -0.054 ----- 0.366 -0.289 0.674 RESID 256 (Q): 0.787 -0.140 ----- 0.922 0.085 -0.569 RESID 257 (T): -3.018 -0.292 ----- 0.604 0.998 -0.023 RESID 258 (G): -0.301 ----- ----- 0.128 ----- -0.209 RESID 259 (I): -3.036 0.106 ----- 0.254 2.033 0.034 RESID 260 (A): -23.884 -0.087 ----- 0.063 -1.073 0.899 RESID 261 (V): 2.345 0.221 ----- 1.208 -0.054 0.211 RESID 262 (L): -1.147 -0.157 ----- 0.686 -1.131 0.899 RESID 263 (D): -0.700 -0.028 ----- 0.153 -2.104 -0.809 RESID 264 (M): 4.079 0.192 ----- -0.299 -0.823 0.017 RESID 265 (C): -0.306 -0.164 ----- 0.562 -0.330 0.073 RESID 266 (A): 1.034 -0.136 ----- 0.043 -0.203 -0.015 RESID 267 (A): 0.188 0.114 ----- -0.248 -0.321 -0.657 RESID 268 (L): -0.556 -0.027 ----- 0.067 -0.708 -0.086 RESID 269 (K): 0.184 -0.310 ----- 0.718 0.622 0.355 RESID 270 (E): -0.560 -0.146 ----- 0.588 -0.856 -0.531 RESID 271 (L): 0.280 -0.092 ----- -0.062 0.727 -0.653 RESID 272 (L): 1.394 -0.414 ----- 0.811 -1.167 -0.023 RESID 273 (Q): -3.561 0.020 ----- 2.171 -0.941 -0.434 RESID 274 (N): -1.190 0.142 ----- -0.038 0.450 -0.235 RESID 275 (G): 0.325 ----- ----- 0.881 ----- -0.202 RESID 276 (M): -2.842 0.311 ----- 0.426 1.473 -0.092 RESID 277 (N): -1.224 -0.301 ----- -0.360 -0.339 0.413 RESID 278 (G): -2.069 ----- ----- 0.619 ----- 0.301 RESID 279 (R): -0.196 -0.388 ----- 0.836 -1.723 -0.380 RESID 280 (T): -5.907 -0.349 ----- -0.956 1.255 -0.551 RESID 281 (I): -0.020 -0.505 ----- 1.438 -0.955 -0.304 RESID 282 (L): 2.741 -0.052 ----- -0.458 0.998 0.278 RESID 283 (G): -0.171 ----- ----- 0.779 ----- 0.380 RESID 284 (S): 1.328 -0.057 ----- 0.885 0.241 0.580 RESID 285 (T): -2.786 0.013 ----- -0.738 0.253 -0.096 RESID 286 (I): 0.716 -0.143 ----- -0.280 0.980 0.499 RESID 287 (L): 5.213 -0.201 ----- 1.319 -3.896 -0.121 RESID 288 (E): ----- -0.541 ----- 1.298 -2.748 ----- RESID 289 (D): 4.192 -0.146 ----- -1.684 1.524 -0.524 RESID 290 (E): -1.523 -0.285 ----- 0.480 0.822 -1.092 RESID 291 (F): 1.274 0.317 ----- -1.050 0.001 0.999 RESID 292 (T): -4.389 0.237 ----- -1.422 0.488 0.408 RESID 293 (P): ----- -0.709 ----- 3.437 -1.405 ----- RESID 294 (F): -1.779 -0.157 ----- -0.961 -0.145 -1.645 RESID 295 (D): 3.916 -0.409 ----- 3.655 -2.995 -0.207 RESID 296 (V): -1.393 -0.730 ----- 4.347 -1.617 -0.775 RESID 297 (V): 4.733 -0.753 ----- 4.196 -2.811 -0.786 RESID 298 (R): 0.836 -0.071 ----- 0.872 2.070 -1.159 RESID 299 (Q): -1.154 0.009 ----- 0.357 0.340 -0.142 RESID 300 (C): -0.751 -0.111 ----- 2.843 -1.323 0.683 RESID 301 (S): -1.833 -0.245 ----- 1.957 -1.092 -0.706 RESID 302 (G): -1.055 ----- ----- -1.182 ----- 0.112 RESID 303 (V): 7.831 0.496 ----- -1.176 2.648 -0.377 RESID 304 (T): 3.602 -0.071 ----- -1.433 0.136 0.274 RESID 305 (F): 3.023 -0.087 ----- -1.941 0.193 0.402 DATA CS_STAT_INFO N RMS: 3.423 ppm Count: 112 Average Difference: -0.174 +/- 3.434 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 125 Average Difference: 0.049 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.172 ppm Count: 118 Average Difference: -0.202 +/- 1.159 ppm DATA CS_STAT_INFO CB RMS: 1.222 ppm Count: 110 Average Difference: 0.164 +/- 1.216 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 113 Average Difference: 0.080 +/- 0.480 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 188 (R): N 121.886 121.886 124.056 -2.170 RESID 188 (R): HA 4.242 4.242 3.969 0.273 RESID 188 (R): CA 56.487 56.487 58.267 -1.780 RESID 188 (R): CB 30.857 30.857 30.455 0.402 RESID 188 (R): H 8.475 8.475 8.732 -0.257 RESID 189 (Q): N 121.336 121.336 119.414 1.922 RESID 189 (Q): HA 4.302 4.302 4.108 0.194 RESID 189 (Q): CA 56.366 56.366 58.151 -1.785 RESID 189 (Q): CB 29.254 29.254 28.427 0.827 RESID 189 (Q): H 8.553 8.553 8.419 0.134 RESID 190 (T): N 115.273 115.273 109.450 5.823 RESID 190 (T): HA 4.275 4.275 4.172 0.103 RESID 190 (T): CA 62.066 62.066 63.101 -1.035 RESID 190 (T): CB 69.894 69.894 69.427 0.467 RESID 190 (T): H 8.123 8.123 7.855 0.268 RESID 191 (A): N 126.029 126.029 122.214 3.815 RESID 191 (A): HA 4.247 4.247 4.505 -0.258 RESID 191 (A): CA 52.537 52.537 51.959 0.578 RESID 191 (A): CB 19.183 19.183 20.534 -1.351 RESID 191 (A): H 8.284 8.284 7.666 0.618 RESID 192 (Q): N 119.614 119.614 116.483 3.131 RESID 192 (Q): HA 4.217 4.217 3.843 0.374 RESID 192 (Q): CA 55.685 55.685 56.796 -1.111 RESID 192 (Q): CB 29.513 29.513 26.282 3.231 RESID 192 (Q): H 8.287 8.287 8.648 -0.361 RESID 193 (A): N 125.571 125.571 122.342 3.229 RESID 193 (A): HA 4.246 4.246 4.000 0.246 RESID 193 (A): CA 52.537 52.537 54.658 -2.121 RESID 193 (A): CB 19.268 19.268 18.718 0.550 RESID 193 (A): H 8.271 8.271 8.747 -0.476 RESID 194 (A): N 123.461 123.461 120.898 2.563 RESID 194 (A): HA 4.250 4.250 4.150 0.100 RESID 194 (A): CA 52.593 52.593 53.487 -0.894 RESID 194 (A): CB 19.324 19.324 18.514 0.810 RESID 194 (A): H 8.275 8.275 8.199 0.076 RESID 195 (G): N 108.312 108.312 107.119 1.193 RESID 195 (G): CA 45.219 45.219 46.378 -1.159 RESID 195 (G): H 8.328 8.328 8.269 0.059 RESID 196 (T): N 112.710 112.710 113.612 -0.902 RESID 196 (T): HA 4.334 4.334 4.055 0.279 RESID 196 (T): CA 61.471 61.471 63.205 -1.734 RESID 196 (T): CB 69.894 69.894 69.147 0.747 RESID 196 (T): H 7.998 7.998 7.409 0.589 RESID 197 (D): N 122.862 122.862 122.858 0.004 RESID 197 (D): HA 4.609 4.609 4.270 0.339 RESID 197 (D): CA 54.262 54.262 54.985 -0.723 RESID 197 (D): CB 41.135 41.135 39.893 1.242 RESID 197 (D): H 8.404 8.404 7.771 0.633 RESID 198 (T): N 114.709 114.709 111.291 3.418 RESID 198 (T): HA 4.400 4.400 4.313 0.087 RESID 198 (T): CA 61.223 61.223 62.828 -1.605 RESID 198 (T): CB 70.490 70.490 69.134 1.356 RESID 198 (T): H 7.895 7.895 8.190 -0.295 RESID 199 (T): N 122.785 122.785 120.701 2.084 RESID 199 (T): HA 3.961 3.961 4.081 -0.120 RESID 199 (T): CA 63.286 63.286 63.569 -0.283 RESID 199 (T): CB 68.958 68.958 68.897 0.061 RESID 199 (T): H 8.354 8.354 8.246 0.108 RESID 200 (I): N 127.902 127.902 129.427 -1.525 RESID 200 (I): HA 3.807 3.807 4.153 -0.346 RESID 200 (I): CA 60.965 60.965 61.356 -0.391 RESID 200 (I): CB 35.860 35.860 35.770 0.090 RESID 200 (I): H 9.362 9.362 9.059 0.303 RESID 201 (T): N 130.379 130.379 123.349 7.030 RESID 201 (T): HA 3.521 3.521 4.034 -0.513 RESID 201 (T): CA 66.637 66.637 67.029 -0.392 RESID 201 (T): CB 67.411 67.411 68.530 -1.119 RESID 201 (T): H 7.834 7.834 8.184 -0.350 RESID 202 (L): N 120.049 120.049 120.916 -0.867 RESID 202 (L): HA 3.715 3.715 4.080 -0.365 RESID 202 (L): CA 58.387 58.387 58.527 -0.140 RESID 202 (L): CB 43.148 43.148 41.257 1.891 RESID 202 (L): H 8.913 8.913 8.454 0.459 RESID 203 (N): N 117.390 117.390 117.658 -0.268 RESID 203 (N): HA 4.594 4.594 4.629 -0.035 RESID 203 (N): CA 54.520 54.520 56.206 -1.686 RESID 203 (N): CB 37.246 37.246 38.108 -0.862 RESID 203 (N): H 6.926 6.926 8.058 -1.132 RESID 204 (V): N 123.434 123.434 122.258 1.176 RESID 204 (V): HA 4.242 4.242 3.962 0.280 RESID 204 (V): CA 66.236 66.236 66.532 -0.296 RESID 204 (V): CB 31.605 31.605 31.862 -0.257 RESID 204 (V): H 7.660 7.660 7.670 -0.010 RESID 205 (L): N 117.301 117.301 120.662 -3.361 RESID 205 (L): HA 3.945 3.945 3.911 0.034 RESID 205 (L): CA 58.408 58.408 58.296 0.112 RESID 205 (L): CB 42.918 42.918 41.285 1.633 RESID 205 (L): H 8.573 8.573 8.577 -0.004 RESID 206 (A): N 120.290 120.290 121.971 -1.681 RESID 206 (A): HA 4.012 4.012 4.229 -0.217 RESID 206 (A): CA 56.195 56.195 55.258 0.937 RESID 206 (A): CB 17.911 17.911 18.149 -0.238 RESID 206 (A): H 8.188 8.188 8.418 -0.230 RESID 207 (W): N 121.219 121.219 120.688 0.531 RESID 207 (W): HA 4.110 4.110 4.202 -0.092 RESID 207 (W): CA 61.224 61.224 61.999 -0.775 RESID 207 (W): CB 28.712 28.712 29.355 -0.643 RESID 207 (W): H 8.406 8.406 8.471 -0.065 RESID 208 (L): HA 3.517 3.517 3.701 -0.184 RESID 208 (L): CA 57.897 57.897 58.261 -0.364 RESID 208 (L): CB 40.880 40.880 41.181 -0.301 RESID 208 (L): H 8.620 8.620 8.712 -0.092 RESID 209 (Y): N 117.656 117.656 118.808 -1.152 RESID 209 (Y): HA 3.956 3.956 4.076 -0.120 RESID 209 (Y): CA 64.704 64.704 61.971 2.733 RESID 209 (Y): CB 38.793 38.793 37.495 1.298 RESID 209 (Y): H 8.368 8.368 8.421 -0.053 RESID 210 (A): N 122.658 122.658 121.149 1.509 RESID 210 (A): HA 3.837 3.837 3.814 0.023 RESID 210 (A): CA 55.036 55.036 54.810 0.226 RESID 210 (A): CB 17.311 17.311 17.878 -0.567 RESID 210 (A): H 8.461 8.461 8.208 0.253 RESID 211 (A): N 123.868 123.868 121.777 2.091 RESID 211 (A): HA 3.761 3.761 3.755 0.006 RESID 211 (A): CA 55.551 55.551 54.761 0.790 RESID 211 (A): CB 17.992 17.992 18.171 -0.178 RESID 211 (A): H 8.564 8.564 7.721 0.843 RESID 212 (V): N 119.783 119.783 119.188 0.595 RESID 212 (V): HA 3.487 3.487 3.604 -0.117 RESID 212 (V): CA 66.576 66.576 66.333 0.243 RESID 212 (V): CB 31.575 31.575 31.776 -0.200 RESID 212 (V): H 8.008 8.008 8.008 -0.000 RESID 213 (I): N 124.428 124.428 117.956 6.472 RESID 213 (I): HA 3.559 3.559 3.675 -0.116 RESID 213 (I): CA 65.526 65.526 64.755 0.771 RESID 213 (I): CB 37.902 37.902 37.798 0.104 RESID 213 (I): H 8.576 8.576 8.298 0.278 RESID 214 (N): N 116.563 116.563 115.672 0.891 RESID 214 (N): HA 4.565 4.565 4.602 -0.037 RESID 214 (N): CA 54.579 54.579 54.852 -0.273 RESID 214 (N): CB 40.340 40.340 40.254 0.086 RESID 214 (N): H 7.714 7.714 7.937 -0.223 RESID 215 (G): N 107.004 107.004 106.434 0.570 RESID 215 (G): CA 45.683 45.683 44.902 0.781 RESID 215 (G): H 7.861 7.861 8.197 -0.336 RESID 216 (D): N 125.780 125.780 124.646 1.134 RESID 216 (D): HA 5.019 5.019 4.586 0.433 RESID 216 (D): CA 53.643 53.643 55.056 -1.413 RESID 216 (D): CB 41.561 41.561 40.212 1.349 RESID 216 (D): H 8.560 8.560 8.041 0.519 RESID 217 (R): N 115.297 115.297 120.803 -5.506 RESID 217 (R): HA 3.711 3.711 2.918 0.793 RESID 217 (R): CA 54.520 54.520 54.963 -0.443 RESID 217 (R): CB 32.116 32.116 30.524 1.592 RESID 217 (R): H 7.984 7.984 7.308 0.676 RESID 218 (W): N 119.754 119.754 119.831 -0.077 RESID 218 (W): HA 4.120 4.120 4.266 -0.146 RESID 218 (W): CA 58.387 58.387 57.458 0.929 RESID 218 (W): CB 28.372 28.372 27.986 0.386 RESID 218 (W): H 7.368 7.368 7.059 0.309 RESID 219 (F): HA 3.919 3.919 4.536 -0.617 RESID 219 (F): CA 55.315 55.315 55.926 -0.611 RESID 219 (F): CB 37.277 37.277 37.607 -0.330 RESID 220 (L): N 122.632 122.632 125.354 -2.722 RESID 220 (L): HA 3.931 3.931 4.454 -0.523 RESID 220 (L): CA 55.315 55.315 53.711 1.604 RESID 220 (L): CB 40.790 40.790 39.770 1.020 RESID 220 (L): H 6.447 6.447 7.267 -0.820 RESID 221 (N): N 119.503 119.503 121.260 -1.757 RESID 221 (N): HA 4.709 4.709 4.593 0.116 RESID 221 (N): CA 52.026 52.026 53.268 -1.242 RESID 221 (N): CB 40.598 40.598 39.245 1.353 RESID 221 (N): H 8.105 8.105 8.262 -0.157 RESID 222 (R): N 116.408 116.408 118.295 -1.887 RESID 222 (R): HA 4.293 4.293 4.173 0.120 RESID 222 (R): CA 55.600 55.600 56.290 -0.690 RESID 222 (R): CB 28.997 28.997 28.511 0.486 RESID 222 (R): H 8.099 8.099 8.550 -0.451 RESID 223 (F): N 120.398 120.398 119.095 1.303 RESID 223 (F): HA 4.813 4.813 4.768 0.045 RESID 223 (F): CA 56.081 56.081 56.113 -0.032 RESID 223 (F): CB 40.085 40.085 42.637 -2.552 RESID 223 (F): H 7.842 7.842 7.748 0.094 RESID 224 (T): N 112.040 112.040 115.777 -3.737 RESID 224 (T): HA 4.653 4.653 4.816 -0.163 RESID 224 (T): CA 60.708 60.708 61.641 -0.932 RESID 224 (T): CB 71.000 71.000 71.020 -0.020 RESID 224 (T): H 8.231 8.231 8.321 -0.090 RESID 225 (T): N 116.627 116.627 119.282 -2.655 RESID 225 (T): HA 4.925 4.925 4.632 0.293 RESID 225 (T): CA 59.677 59.677 60.191 -0.513 RESID 225 (T): CB 69.989 69.989 70.308 -0.319 RESID 225 (T): H 8.107 8.107 8.395 -0.288 RESID 226 (T): N 111.263 111.263 115.383 -4.120 RESID 226 (T): HA 4.727 4.727 4.457 0.270 RESID 226 (T): CA 59.740 59.740 60.868 -1.129 RESID 226 (T): CB 72.052 72.052 70.573 1.479 RESID 226 (T): H 8.481 8.481 8.188 0.293 RESID 227 (L): N 123.989 123.989 124.543 -0.554 RESID 227 (L): HA 3.986 3.986 4.153 -0.167 RESID 227 (L): CA 58.903 58.903 58.223 0.680 RESID 227 (L): CB 41.561 41.561 41.903 -0.342 RESID 227 (L): H 9.259 9.259 8.834 0.425 RESID 228 (N): N 115.183 115.183 117.041 -1.858 RESID 228 (N): HA 4.435 4.435 4.413 0.022 RESID 228 (N): CA 56.961 56.961 57.337 -0.376 RESID 228 (N): CB 38.497 38.497 38.163 0.334 RESID 228 (N): H 8.598 8.598 8.487 0.111 RESID 229 (D): N 118.746 118.746 120.352 -1.606 RESID 229 (D): HA 4.367 4.367 4.425 -0.058 RESID 229 (D): CA 57.387 57.387 57.284 0.103 RESID 229 (D): CB 40.625 40.625 40.933 -0.308 RESID 229 (D): H 7.847 7.847 7.928 -0.081 RESID 230 (F): N 120.193 120.193 120.954 -0.761 RESID 230 (F): HA 3.808 3.808 4.077 -0.269 RESID 230 (F): CA 62.747 62.747 61.872 0.875 RESID 230 (F): CB 38.753 38.753 39.172 -0.419 RESID 230 (F): H 8.547 8.547 8.366 0.181 RESID 231 (N): N 118.852 118.852 118.317 0.535 RESID 231 (N): HA 4.472 4.472 4.252 0.220 RESID 231 (N): CA 55.344 55.344 56.139 -0.795 RESID 231 (N): CB 37.391 37.391 38.063 -0.672 RESID 231 (N): H 8.727 8.727 8.518 0.209 RESID 232 (L): N 120.221 120.221 120.853 -0.632 RESID 232 (L): HA 4.065 4.065 3.942 0.123 RESID 232 (L): CA 58.152 58.152 58.356 -0.204 RESID 232 (L): CB 42.071 42.071 41.892 0.179 RESID 232 (L): H 7.516 7.516 8.348 -0.832 RESID 233 (V): N 119.649 119.649 118.828 0.821 RESID 233 (V): HA 3.604 3.604 3.473 0.131 RESID 233 (V): CA 65.864 65.864 66.603 -0.739 RESID 233 (V): CB 31.575 31.575 31.456 0.119 RESID 233 (V): H 6.987 6.987 8.105 -1.118 RESID 234 (A): N 122.056 122.056 122.502 -0.446 RESID 234 (A): HA 3.451 3.451 3.785 -0.334 RESID 234 (A): CA 55.741 55.741 55.226 0.515 RESID 234 (A): CB 16.971 16.971 18.014 -1.043 RESID 234 (A): H 8.480 8.480 8.144 0.336 RESID 235 (M): N 114.180 114.180 117.586 -3.406 RESID 235 (M): HA 4.272 4.272 4.218 0.054 RESID 235 (M): CA 59.003 59.003 58.831 0.171 RESID 235 (M): CB 32.967 32.967 32.594 0.373 RESID 235 (M): H 7.950 7.950 8.223 -0.273 RESID 236 (K): N 120.217 120.217 120.530 -0.313 RESID 236 (K): HA 3.945 3.945 3.868 0.077 RESID 236 (K): CA 58.378 58.378 58.623 -0.245 RESID 236 (K): CB 31.833 31.833 32.444 -0.611 RESID 236 (K): H 7.378 7.378 7.885 -0.507 RESID 237 (Y): N 115.853 115.853 115.604 0.249 RESID 237 (Y): HA 4.462 4.462 4.650 -0.188 RESID 237 (Y): CA 58.293 58.293 56.893 1.400 RESID 237 (Y): CB 38.668 38.668 37.286 1.382 RESID 237 (Y): H 7.392 7.392 7.392 0.000 RESID 238 (N): N 115.965 115.965 116.281 -0.316 RESID 238 (N): HA 4.403 4.403 4.375 0.028 RESID 238 (N): CA 54.834 54.834 54.449 0.385 RESID 238 (N): CB 36.881 36.881 37.683 -0.802 RESID 238 (N): H 7.914 7.914 7.751 0.163 RESID 239 (Y): N 120.379 120.379 117.520 2.859 RESID 239 (Y): HA 4.675 4.675 4.890 -0.215 RESID 239 (Y): CA 57.387 57.387 56.810 0.577 RESID 239 (Y): CB 37.788 37.788 40.371 -2.583 RESID 239 (Y): H 8.341 8.341 8.339 0.002 RESID 240 (E): N 122.559 122.559 122.238 0.321 RESID 240 (E): HA 4.317 4.317 4.430 -0.113 RESID 240 (E): CA 54.579 54.579 55.120 -0.541 RESID 240 (E): CB 30.802 30.802 29.845 0.957 RESID 240 (E): H 8.114 8.114 8.613 -0.499 RESID 241 (P): HA 4.314 4.314 4.443 -0.129 RESID 241 (P): CA 62.973 62.973 62.736 0.237 RESID 241 (P): CB 31.917 31.917 32.470 -0.553 RESID 242 (L): N 124.468 124.468 120.780 3.688 RESID 242 (L): HA 5.200 5.200 4.687 0.513 RESID 242 (L): CA 53.747 53.747 53.961 -0.214 RESID 242 (L): CB 45.560 45.560 46.400 -0.840 RESID 242 (L): H 9.650 9.650 9.222 0.428 RESID 243 (T): N 116.700 116.700 113.614 3.086 RESID 243 (T): HA 4.664 4.664 4.886 -0.222 RESID 243 (T): CA 59.429 59.429 60.034 -0.605 RESID 243 (T): CB 71.851 71.851 71.611 0.240 RESID 243 (T): H 9.279 9.279 8.532 0.747 RESID 244 (Q): N 119.764 119.764 121.216 -1.452 RESID 244 (Q): HA 3.827 3.827 4.018 -0.191 RESID 244 (Q): CA 58.130 58.130 59.617 -1.487 RESID 244 (Q): CB 27.777 27.777 28.169 -0.392 RESID 244 (Q): H 8.959 8.959 9.040 -0.081 RESID 245 (D): N 117.059 117.059 116.913 0.146 RESID 245 (D): HA 4.325 4.325 4.368 -0.043 RESID 245 (D): CA 57.301 57.301 56.719 0.582 RESID 245 (D): CB 40.029 40.029 40.292 -0.263 RESID 245 (D): H 7.838 7.838 8.959 -1.121 RESID 246 (H): N 119.076 119.076 118.278 0.798 RESID 246 (H): HA 4.296 4.296 4.602 -0.306 RESID 246 (H): CA 58.645 58.645 58.643 0.002 RESID 246 (H): CB 32.864 32.864 30.440 2.424 RESID 246 (H): H 7.333 7.333 7.606 -0.273 RESID 247 (V): N 118.215 118.215 121.544 -3.329 RESID 247 (V): HA 3.400 3.400 3.665 -0.265 RESID 247 (V): CA 67.257 67.257 67.083 0.174 RESID 247 (V): CB 31.010 31.010 31.548 -0.538 RESID 247 (V): H 7.565 7.565 8.558 -0.993 RESID 248 (D): N 119.651 119.651 119.700 -0.049 RESID 248 (D): HA 4.358 4.358 4.309 0.049 RESID 248 (D): CA 57.557 57.557 57.342 0.215 RESID 248 (D): CB 40.027 40.027 40.900 -0.873 RESID 248 (D): H 8.142 8.142 8.286 -0.144 RESID 249 (I): N 123.545 123.545 119.049 4.496 RESID 249 (I): HA 3.756 3.756 3.788 -0.032 RESID 249 (I): CA 64.832 64.832 63.826 1.006 RESID 249 (I): CB 37.817 37.817 38.082 -0.265 RESID 249 (I): H 8.017 8.017 7.405 0.612 RESID 250 (L): N 117.125 117.125 116.930 0.195 RESID 250 (L): HA 4.094 4.094 4.325 -0.231 RESID 250 (L): CA 55.004 55.004 55.097 -0.093 RESID 250 (L): CB 42.662 42.662 41.589 1.073 RESID 250 (L): H 7.217 7.217 7.659 -0.442 RESID 251 (G): N 108.388 108.388 108.898 -0.510 RESID 251 (G): CA 48.708 48.708 48.601 0.107 RESID 251 (G): H 7.794 7.794 8.157 -0.363 RESID 252 (P): HA 4.243 4.243 4.302 -0.059 RESID 252 (P): CA 66.036 66.036 65.181 0.855 RESID 252 (P): CB 32.172 32.172 31.269 0.903 RESID 253 (L): N 117.852 117.852 118.674 -0.822 RESID 253 (L): HA 3.866 3.866 4.082 -0.216 RESID 253 (L): CA 57.301 57.301 56.998 0.303 RESID 253 (L): CB 40.539 40.539 41.105 -0.565 RESID 253 (L): H 7.344 7.344 7.460 -0.116 RESID 254 (S): N 117.191 117.191 114.891 2.300 RESID 254 (S): HA 4.154 4.154 4.259 -0.105 RESID 254 (S): CA 60.705 60.705 61.038 -0.333 RESID 254 (S): CB 63.286 63.286 63.081 0.205 RESID 254 (S): H 7.883 7.883 8.197 -0.314 RESID 255 (A): N 123.895 123.895 124.078 -0.183 RESID 255 (A): HA 4.078 4.078 4.089 -0.011 RESID 255 (A): CA 54.749 54.749 54.447 0.302 RESID 255 (A): CB 17.992 17.992 18.262 -0.270 RESID 255 (A): H 8.592 8.592 7.547 1.045 RESID 256 (Q): N 116.528 116.528 115.065 1.463 RESID 256 (Q): HA 4.011 4.011 4.183 -0.172 RESID 256 (Q): CA 58.634 58.634 57.927 0.707 RESID 256 (Q): CB 28.939 28.939 29.339 -0.400 RESID 256 (Q): H 7.744 7.744 7.993 -0.249 RESID 257 (T): N 103.056 103.056 106.930 -3.874 RESID 257 (T): HA 4.277 4.277 4.546 -0.269 RESID 257 (T): CA 62.236 62.236 61.647 0.589 RESID 257 (T): CB 72.277 72.277 71.175 1.101 RESID 257 (T): H 7.401 7.401 7.515 -0.114 RESID 258 (G): N 111.697 111.697 112.260 -0.563 RESID 258 (G): CA 45.900 45.900 45.830 0.070 RESID 258 (G): H 8.113 8.113 8.387 -0.274 RESID 259 (I): N 120.078 120.078 122.266 -2.188 RESID 259 (I): HA 4.451 4.451 4.293 0.158 RESID 259 (I): CA 58.903 58.903 60.071 -1.168 RESID 259 (I): CB 38.497 38.497 38.912 -0.415 RESID 259 (I): H 7.598 7.598 7.495 0.103 RESID 260 (A): N 107.454 107.454 131.341 -23.887 RESID 260 (A): HA 4.178 4.178 4.270 -0.092 RESID 260 (A): CA 52.622 52.622 52.568 0.054 RESID 260 (A): CB 18.417 18.417 19.429 -1.012 RESID 260 (A): H 9.477 9.477 8.766 0.711 RESID 261 (V): N 124.569 124.569 122.058 2.511 RESID 261 (V): HA 4.095 4.095 3.914 0.181 RESID 261 (V): CA 66.637 66.637 65.862 0.775 RESID 261 (V): CB 31.575 31.575 31.508 0.067 RESID 261 (V): H 8.927 8.927 8.761 0.166 RESID 262 (L): N 117.285 117.285 118.434 -1.149 RESID 262 (L): HA 3.827 3.827 4.035 -0.208 RESID 262 (L): CA 58.067 58.067 57.127 0.940 RESID 262 (L): CB 39.774 39.774 40.950 -1.176 RESID 262 (L): H 8.949 8.949 8.056 0.893 RESID 263 (D): N 120.854 120.854 121.779 -0.925 RESID 263 (D): HA 4.639 4.639 4.678 -0.039 RESID 263 (D): CA 57.131 57.131 56.905 0.226 RESID 263 (D): CB 39.178 39.178 41.368 -2.190 RESID 263 (D): H 7.011 7.011 7.897 -0.886 RESID 264 (M): N 124.661 124.661 120.560 4.101 RESID 264 (M): HA 4.343 4.343 4.115 0.228 RESID 264 (M): CA 57.131 57.131 57.652 -0.521 RESID 264 (M): CB 31.172 31.172 31.929 -0.757 RESID 264 (M): H 8.025 8.025 8.164 -0.139 RESID 265 (C): N 117.740 117.740 118.274 -0.534 RESID 265 (C): HA 3.534 3.534 3.699 -0.165 RESID 265 (C): CA 64.317 64.317 63.486 0.831 RESID 265 (C): CB 25.564 25.564 25.977 -0.413 RESID 265 (C): H 8.703 8.703 8.505 0.198 RESID 266 (A): N 123.346 123.346 121.640 1.706 RESID 266 (A): HA 3.884 3.884 4.024 -0.140 RESID 266 (A): CA 55.174 55.174 54.913 0.261 RESID 266 (A): CB 17.911 17.911 18.053 -0.142 RESID 266 (A): H 7.745 7.745 7.746 -0.001 RESID 267 (A): N 122.668 122.668 123.020 -0.352 RESID 267 (A): HA 4.236 4.236 4.333 -0.097 RESID 267 (A): CA 54.778 54.778 54.804 -0.027 RESID 267 (A): CB 18.247 18.247 18.562 -0.315 RESID 267 (A): H 7.513 7.513 8.013 -0.500 RESID 268 (L): N 119.844 119.844 120.119 -0.275 RESID 268 (L): HA 3.924 3.924 3.930 -0.006 RESID 268 (L): CA 57.613 57.613 57.504 0.109 RESID 268 (L): CB 40.681 40.681 41.542 -0.861 RESID 268 (L): H 8.304 8.304 8.328 -0.024 RESID 269 (K): N 119.140 119.140 119.266 -0.126 RESID 269 (K): HA 3.629 3.629 3.878 -0.249 RESID 269 (K): CA 60.279 60.279 60.428 -0.149 RESID 269 (K): CB 33.052 33.052 32.424 0.628 RESID 269 (K): H 8.881 8.881 8.731 0.150 RESID 270 (E): N 116.647 116.647 120.028 -3.381 RESID 270 (E): HA 4.085 4.085 4.135 -0.050 RESID 270 (E): CA 58.903 58.903 59.052 -0.149 RESID 270 (E): CB 29.223 29.223 29.433 -0.210 RESID 270 (E): H 7.107 7.107 7.654 -0.547 RESID 271 (L): N 120.657 120.657 120.320 0.337 RESID 271 (L): HA 3.992 3.992 3.966 0.026 RESID 271 (L): CA 57.872 57.872 57.927 -0.055 RESID 271 (L): CB 42.326 42.326 41.753 0.573 RESID 271 (L): H 7.757 7.757 7.857 -0.100 RESID 272 (L): N 119.651 119.651 117.276 2.375 RESID 272 (L): HA 3.535 3.535 3.596 -0.061 RESID 272 (L): CA 57.356 57.356 56.990 0.366 RESID 272 (L): CB 40.880 40.880 41.396 -0.516 RESID 272 (L): H 8.336 8.336 8.259 0.077 RESID 273 (Q): N 113.087 113.087 113.209 -0.122 RESID 273 (Q): HA 4.099 4.099 3.828 0.271 RESID 273 (Q): CA 58.387 58.387 57.576 0.811 RESID 273 (Q): CB 30.159 30.159 29.116 1.043 RESID 273 (Q): H 7.422 7.422 7.533 -0.111 RESID 274 (N): N 113.925 113.925 114.398 -0.473 RESID 274 (N): HA 4.921 4.921 4.751 0.170 RESID 274 (N): CA 53.747 53.747 53.100 0.647 RESID 274 (N): CB 40.625 40.625 41.541 -0.916 RESID 274 (N): H 8.388 8.388 7.520 0.868 RESID 275 (G): N 109.040 109.040 109.091 -0.051 RESID 275 (G): CA 44.709 44.709 46.004 -1.295 RESID 275 (G): H 7.698 7.698 8.502 -0.804 RESID 276 (M): N 115.183 115.183 117.120 -1.937 RESID 276 (M): HA 4.434 4.434 3.939 0.495 RESID 276 (M): CA 56.791 56.791 56.537 0.254 RESID 276 (M): CB 33.637 33.637 31.771 1.865 RESID 276 (M): H 8.599 8.599 8.237 0.362 RESID 277 (N): N 118.020 118.020 118.943 -0.923 RESID 277 (N): HA 4.301 4.301 4.522 -0.221 RESID 277 (N): CA 53.983 53.983 55.436 -1.453 RESID 277 (N): CB 37.987 37.987 38.549 -0.562 RESID 277 (N): H 9.033 9.033 8.301 0.732 RESID 278 (G): N 104.906 104.906 104.856 0.050 RESID 278 (G): CA 45.645 45.645 44.977 0.668 RESID 278 (G): H 8.538 8.538 8.592 -0.054 RESID 279 (R): N 120.056 120.056 119.805 0.251 RESID 279 (R): HA 4.237 4.237 4.615 -0.378 RESID 279 (R): CA 55.344 55.344 53.680 1.664 RESID 279 (R): CB 31.491 31.491 33.611 -2.120 RESID 279 (R): H 7.257 7.257 7.835 -0.578 RESID 280 (T): N 106.223 106.223 111.267 -5.044 RESID 280 (T): HA 5.028 5.028 5.383 -0.355 RESID 280 (T): CA 59.684 59.684 60.629 -0.945 RESID 280 (T): CB 72.787 72.787 71.817 0.970 RESID 280 (T): H 7.726 7.726 8.185 -0.459 RESID 281 (I): N 121.214 121.214 121.137 0.077 RESID 281 (I): HA 4.301 4.301 4.626 -0.325 RESID 281 (I): CA 62.066 62.066 60.593 1.473 RESID 281 (I): CB 40.539 40.539 41.925 -1.387 RESID 281 (I): H 8.761 8.761 9.069 -0.308 RESID 282 (L): N 128.347 128.347 125.667 2.680 RESID 282 (L): HA 3.850 3.850 3.921 -0.071 RESID 282 (L): CA 55.344 55.344 55.856 -0.512 RESID 282 (L): CB 40.539 40.539 39.649 0.890 RESID 282 (L): H 9.905 9.905 9.583 0.322 RESID 283 (G): N 103.322 103.322 103.330 -0.008 RESID 283 (G): CA 45.645 45.645 44.809 0.836 RESID 283 (G): H 8.937 8.937 8.526 0.411 RESID 284 (S): N 116.619 116.619 115.597 1.022 RESID 284 (S): HA 4.950 4.950 5.016 -0.066 RESID 284 (S): CA 56.961 56.961 56.015 0.946 RESID 284 (S): CB 65.044 65.044 64.962 0.082 RESID 284 (S): H 8.612 8.612 8.040 0.572 RESID 285 (T): N 114.513 114.513 117.534 -3.021 RESID 285 (T): HA 4.598 4.598 4.585 0.013 RESID 285 (T): CA 61.739 61.739 62.635 -0.896 RESID 285 (T): CB 69.214 69.214 68.725 0.489 RESID 285 (T): H 8.601 8.601 8.709 -0.108 RESID 286 (I): N 117.511 117.511 115.452 2.059 RESID 286 (I): HA 4.496 4.496 4.677 -0.181 RESID 286 (I): CA 59.173 59.173 59.204 -0.031 RESID 286 (I): CB 41.887 41.887 40.857 1.030 RESID 286 (I): H 7.931 7.931 7.452 0.479 RESID 287 (L): N 121.101 121.101 117.212 3.889 RESID 287 (L): HA 4.157 4.157 4.420 -0.263 RESID 287 (L): CA 54.520 54.520 53.311 1.209 RESID 287 (L): CB 40.083 40.083 44.535 -4.452 RESID 287 (L): H 8.025 8.025 8.054 -0.029 RESID 288 (E): HA 3.720 3.720 4.259 -0.539 RESID 288 (E): CA 55.770 55.770 54.865 0.904 RESID 288 (E): CB 29.904 29.904 32.786 -2.882 RESID 289 (D): N 121.287 121.287 118.083 3.204 RESID 289 (D): HA 4.513 4.513 4.612 -0.100 RESID 289 (D): CA 52.281 52.281 53.627 -1.346 RESID 289 (D): CB 42.922 42.922 41.280 1.642 RESID 289 (D): H 8.014 8.014 8.467 -0.453 RESID 290 (E): N 118.245 118.245 119.757 -1.512 RESID 290 (E): HA 3.904 3.904 4.113 -0.209 RESID 290 (E): CA 57.614 57.614 57.345 0.269 RESID 290 (E): CB 30.499 30.499 29.470 1.029 RESID 290 (E): H 7.432 7.432 8.592 -1.160 RESID 291 (F): N 120.606 120.606 119.724 0.882 RESID 291 (F): HA 4.838 4.838 4.409 0.429 RESID 291 (F): CA 56.536 56.536 58.245 -1.709 RESID 291 (F): CB 39.774 39.774 39.147 0.627 RESID 291 (F): H 8.835 8.835 7.922 0.913 RESID 292 (T): N 111.349 111.349 117.205 -5.856 RESID 292 (T): HA 4.670 4.670 4.411 0.259 RESID 292 (T): CA 59.344 59.344 60.159 -0.815 RESID 292 (T): CB 69.299 69.299 68.684 0.615 RESID 292 (T): H 8.757 8.757 8.166 0.591 RESID 293 (P): HA 3.988 3.988 4.446 -0.458 RESID 293 (P): CA 65.606 65.606 62.851 2.755 RESID 293 (P): CB 31.321 31.321 32.148 -0.827 RESID 294 (F): N 114.627 114.627 111.531 3.096 RESID 294 (F): HA 4.201 4.201 4.093 0.108 RESID 294 (F): CA 59.676 59.676 58.191 1.485 RESID 294 (F): CB 38.582 38.582 36.779 1.803 RESID 294 (F): H 7.310 7.310 8.772 -1.462 RESID 295 (D): N 120.210 120.210 119.659 0.551 RESID 295 (D): HA 4.404 4.404 4.540 -0.136 RESID 295 (D): CA 57.098 57.098 55.440 1.658 RESID 295 (D): CB 41.475 41.475 41.283 0.192 RESID 295 (D): H 7.837 7.837 8.059 -0.222 RESID 296 (V): N 119.070 119.070 116.662 2.408 RESID 296 (V): HA 3.602 3.602 4.340 -0.738 RESID 296 (V): CA 66.491 66.491 61.546 4.945 RESID 296 (V): CB 31.605 31.605 31.225 0.380 RESID 296 (V): H 7.945 7.945 7.829 0.116 RESID 297 (V): N 119.540 119.540 116.307 3.233 RESID 297 (V): HA 3.601 3.601 4.477 -0.876 RESID 297 (V): CA 66.379 66.379 61.593 4.785 RESID 297 (V): CB 31.605 31.605 30.297 1.308 RESID 297 (V): H 8.109 8.109 7.346 0.763 RESID 298 (R): N 119.680 119.680 123.036 -3.356 RESID 298 (R): HA 4.010 4.010 4.151 -0.141 RESID 298 (R): CA 58.634 58.634 55.466 3.168 RESID 298 (R): CB 30.028 30.028 27.435 2.593 RESID 298 (R): H 7.710 7.710 7.305 0.405 RESID 299 (Q): N 117.786 117.786 114.674 3.112 RESID 299 (Q): HA 4.158 4.158 3.945 0.213 RESID 299 (Q): CA 57.557 57.557 57.086 0.471 RESID 299 (Q): CB 29.308 29.308 26.477 2.831 RESID 299 (Q): H 8.033 8.033 8.146 -0.113 RESID 300 (C): N 115.786 115.786 116.800 -1.014 RESID 300 (C): HA 4.470 4.470 4.637 -0.167 RESID 300 (C): CA 59.934 59.934 56.269 3.665 RESID 300 (C): CB 28.293 28.293 29.586 -1.293 RESID 300 (C): H 8.071 8.071 7.848 0.223 RESID 301 (S): N 116.258 116.258 114.694 1.564 RESID 301 (S): HA 4.407 4.407 4.274 0.133 RESID 301 (S): CA 59.485 59.485 60.104 -0.619 RESID 301 (S): CB 63.286 63.286 63.710 -0.424 RESID 301 (S): H 7.883 7.883 8.481 -0.598 RESID 302 (G): N 110.709 110.709 107.432 3.277 RESID 302 (G): CA 45.239 45.239 45.129 0.110 RESID 302 (G): H 8.355 8.355 7.739 0.616 RESID 303 (V): N 119.189 119.189 121.585 -2.396 RESID 303 (V): HA 4.057 4.057 3.873 0.184 RESID 303 (V): CA 62.236 62.236 65.231 -2.995 RESID 303 (V): CB 32.626 32.626 31.914 0.712 RESID 303 (V): H 7.710 7.710 8.173 -0.463 RESID 304 (T): N 118.009 118.009 112.704 5.305 RESID 304 (T): HA 4.279 4.279 3.933 0.346 RESID 304 (T): CA 61.556 61.556 64.582 -3.026 RESID 304 (T): CB 69.894 69.894 68.590 1.304 RESID 304 (T): H 8.109 8.109 8.167 -0.058 RESID 305 (F): N 123.287 123.287 119.557 3.730 RESID 305 (F): HA 4.605 4.605 4.880 -0.275 RESID 305 (F): CA 57.727 57.727 58.690 -0.963 RESID 305 (F): CB 39.859 39.859 41.294 -1.435 RESID 305 (F): H 8.298 8.298 8.202 0.096 N HA C CA CB H RESID 189 (Q): 1.922 0.194 ----- -1.785 0.827 0.134 RESID 190 (T): 5.823 0.103 ----- -1.035 0.467 0.268 RESID 191 (A): 3.815 -0.258 ----- 0.578 -1.351 0.618 RESID 192 (Q): 3.131 0.374 ----- -1.111 3.231 -0.361 RESID 193 (A): 3.229 0.246 ----- -2.121 0.550 -0.476 RESID 194 (A): 2.563 0.100 ----- -0.894 0.810 0.076 RESID 195 (G): 1.193 ----- ----- -1.159 ----- 0.059 RESID 196 (T): -0.902 0.279 ----- -1.734 0.747 0.589 RESID 197 (D): 0.004 0.339 ----- -0.723 1.242 0.633 RESID 198 (T): 3.418 0.087 ----- -1.605 1.356 -0.295 RESID 199 (T): 2.084 -0.120 ----- -0.283 0.061 0.108 RESID 200 (I): -1.525 -0.346 ----- -0.391 0.090 0.303 RESID 201 (T): 7.030 -0.513 ----- -0.392 -1.119 -0.350 RESID 202 (L): -0.867 -0.365 ----- -0.140 1.891 0.459 RESID 203 (N): -0.268 -0.035 ----- -1.686 -0.862 -1.132 RESID 204 (V): 1.176 0.280 ----- -0.296 -0.257 -0.010 RESID 205 (L): -3.361 0.034 ----- 0.112 1.633 -0.004 RESID 206 (A): -1.681 -0.217 ----- 0.937 -0.238 -0.230 RESID 207 (W): 0.531 -0.092 ----- -0.775 -0.643 -0.065 RESID 208 (L): ----- -0.184 ----- -0.364 -0.301 -0.092 RESID 209 (Y): -1.152 -0.120 ----- 2.733 1.298 -0.053 RESID 210 (A): 1.509 0.023 ----- 0.226 -0.567 0.253 RESID 211 (A): 2.091 0.006 ----- 0.790 -0.178 0.843 RESID 212 (V): 0.595 -0.117 ----- 0.243 -0.200 -0.000 RESID 213 (I): 6.472 -0.116 ----- 0.771 0.104 0.278 RESID 214 (N): 0.891 -0.037 ----- -0.273 0.086 -0.223 RESID 215 (G): 0.570 ----- ----- 0.781 ----- -0.336 RESID 216 (D): 1.134 0.433 ----- -1.413 1.349 0.519 RESID 217 (R): -5.506 0.793 ----- -0.443 1.592 0.676 RESID 218 (W): -0.077 -0.146 ----- 0.929 0.386 0.309 RESID 219 (F): ----- -0.617 ----- -0.611 -0.330 ----- RESID 220 (L): -2.722 -0.523 ----- 1.604 1.020 -0.820 RESID 221 (N): -1.757 0.116 ----- -1.242 1.353 -0.157 RESID 222 (R): -1.887 0.120 ----- -0.690 0.486 -0.451 RESID 223 (F): 1.303 0.045 ----- -0.032 -2.552 0.094 RESID 224 (T): -3.737 -0.163 ----- -0.932 -0.020 -0.090 RESID 225 (T): -2.655 0.293 ----- -0.513 -0.319 -0.288 RESID 226 (T): -4.120 0.270 ----- -1.129 1.479 0.293 RESID 227 (L): -0.554 -0.167 ----- 0.680 -0.342 0.425 RESID 228 (N): -1.858 0.022 ----- -0.376 0.334 0.111 RESID 229 (D): -1.606 -0.058 ----- 0.103 -0.308 -0.081 RESID 230 (F): -0.761 -0.269 ----- 0.875 -0.419 0.181 RESID 231 (N): 0.535 0.220 ----- -0.795 -0.672 0.209 RESID 232 (L): -0.632 0.123 ----- -0.204 0.179 -0.832 RESID 233 (V): 0.821 0.131 ----- -0.739 0.119 -1.118 RESID 234 (A): -0.446 -0.334 ----- 0.515 -1.043 0.336 RESID 235 (M): -3.406 0.054 ----- 0.171 0.373 -0.273 RESID 236 (K): -0.313 0.077 ----- -0.245 -0.611 -0.507 RESID 237 (Y): 0.249 -0.188 ----- 1.400 1.382 0.000 RESID 238 (N): -0.316 0.028 ----- 0.385 -0.802 0.163 RESID 239 (Y): 2.859 -0.215 ----- 0.577 -2.583 0.002 RESID 240 (E): 0.321 -0.113 ----- -0.541 0.957 -0.499 RESID 241 (P): ----- -0.129 ----- 0.237 -0.553 ----- RESID 242 (L): 3.688 0.513 ----- -0.214 -0.840 0.428 RESID 243 (T): 3.086 -0.222 ----- -0.605 0.240 0.747 RESID 244 (Q): -1.452 -0.191 ----- -1.487 -0.392 -0.081 RESID 245 (D): 0.146 -0.043 ----- 0.582 -0.263 -1.121 RESID 246 (H): 0.798 -0.306 ----- 0.002 2.424 -0.273 RESID 247 (V): -3.329 -0.265 ----- 0.174 -0.538 -0.993 RESID 248 (D): -0.049 0.049 ----- 0.215 -0.873 -0.144 RESID 249 (I): 4.496 -0.032 ----- 1.006 -0.265 0.612 RESID 250 (L): 0.195 -0.231 ----- -0.093 1.073 -0.442 RESID 251 (G): -0.510 ----- ----- 0.107 ----- -0.363 RESID 252 (P): ----- -0.059 ----- 0.855 0.903 ----- RESID 253 (L): -0.822 -0.216 ----- 0.303 -0.565 -0.116 RESID 254 (S): 2.300 -0.105 ----- -0.333 0.205 -0.314 RESID 255 (A): -0.183 -0.011 ----- 0.302 -0.270 1.045 RESID 256 (Q): 1.463 -0.172 ----- 0.707 -0.400 -0.249 RESID 257 (T): -3.874 -0.269 ----- 0.589 1.101 -0.114 RESID 258 (G): -0.563 ----- ----- 0.070 ----- -0.274 RESID 259 (I): -2.188 0.158 ----- -1.168 -0.415 0.103 RESID 260 (A): -23.887 -0.092 ----- 0.054 -1.012 0.711 RESID 261 (V): 2.511 0.181 ----- 0.775 0.067 0.166 RESID 262 (L): -1.149 -0.208 ----- 0.940 -1.176 0.893 RESID 263 (D): -0.925 -0.039 ----- 0.226 -2.190 -0.886 RESID 264 (M): 4.101 0.228 ----- -0.521 -0.757 -0.139 RESID 265 (C): -0.534 -0.165 ----- 0.831 -0.413 0.198 RESID 266 (A): 1.706 -0.140 ----- 0.261 -0.142 -0.001 RESID 267 (A): -0.352 -0.097 ----- -0.027 -0.315 -0.500 RESID 268 (L): -0.275 -0.006 ----- 0.109 -0.861 -0.024 RESID 269 (K): -0.126 -0.249 ----- -0.149 0.628 0.150 RESID 270 (E): -3.381 -0.050 ----- -0.149 -0.210 -0.547 RESID 271 (L): 0.337 0.026 ----- -0.055 0.573 -0.100 RESID 272 (L): 2.375 -0.061 ----- 0.366 -0.516 0.077 RESID 273 (Q): -0.122 0.271 ----- 0.811 1.043 -0.111 RESID 274 (N): -0.473 0.170 ----- 0.647 -0.916 0.868 RESID 275 (G): -0.051 ----- ----- -1.295 ----- -0.804 RESID 276 (M): -1.937 0.495 ----- 0.254 1.865 0.362 RESID 277 (N): -0.923 -0.221 ----- -1.453 -0.562 0.732 RESID 278 (G): 0.050 ----- ----- 0.668 ----- -0.054 RESID 279 (R): 0.251 -0.378 ----- 1.664 -2.120 -0.578 RESID 280 (T): -5.044 -0.355 ----- -0.945 0.970 -0.459 RESID 281 (I): 0.077 -0.325 ----- 1.473 -1.387 -0.308 RESID 282 (L): 2.680 -0.071 ----- -0.512 0.890 0.322 RESID 283 (G): -0.008 ----- ----- 0.836 ----- 0.411 RESID 284 (S): 1.022 -0.066 ----- 0.946 0.082 0.572 RESID 285 (T): -3.021 0.013 ----- -0.896 0.489 -0.108 RESID 286 (I): 2.059 -0.181 ----- -0.031 1.030 0.479 RESID 287 (L): 3.889 -0.263 ----- 1.209 -4.452 -0.029 RESID 288 (E): ----- -0.539 ----- 0.904 -2.882 ----- RESID 289 (D): 3.204 -0.100 ----- -1.346 1.642 -0.453 RESID 290 (E): -1.512 -0.209 ----- 0.269 1.029 -1.160 RESID 291 (F): 0.882 0.429 ----- -1.709 0.627 0.913 RESID 292 (T): -5.856 0.259 ----- -0.815 0.615 0.591 RESID 293 (P): ----- -0.458 ----- 2.755 -0.827 ----- RESID 294 (F): 3.096 0.108 ----- 1.485 1.803 -1.462 RESID 295 (D): 0.551 -0.136 ----- 1.658 0.192 -0.222 RESID 296 (V): 2.408 -0.738 ----- 4.945 0.380 0.116 RESID 297 (V): 3.233 -0.876 ----- 4.785 1.308 0.763 RESID 298 (R): -3.356 -0.141 ----- 3.168 2.593 0.405 RESID 299 (Q): 3.112 0.213 ----- 0.471 2.831 -0.113 RESID 300 (C): -1.014 -0.167 ----- 3.665 -1.293 0.223 RESID 301 (S): 1.564 0.133 ----- -0.619 -0.424 -0.598 RESID 302 (G): 3.277 ----- ----- 0.110 ----- 0.616 RESID 303 (V): -2.396 0.184 ----- -2.995 0.712 -0.463 RESID 304 (T): 5.305 0.346 ----- -3.026 1.304 -0.058 RESID 305 (F): 3.730 -0.275 ----- -0.963 -1.435 0.096 DATA CS_STAT_INFO N RMS: 3.356 ppm Count: 112 Average Difference: -0.083 +/- 3.370 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 125 Average Difference: 0.013 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.259 ppm Count: 118 Average Difference: -0.051 +/- 1.263 ppm DATA CS_STAT_INFO CB RMS: 1.187 ppm Count: 110 Average Difference: -0.086 +/- 1.190 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 113 Average Difference: 0.019 +/- 0.496 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 188 (R): N 121.886 121.886 120.539 1.347 RESID 188 (R): HA 4.242 4.242 4.033 0.209 RESID 188 (R): CA 56.487 56.487 59.114 -2.627 RESID 188 (R): CB 30.857 30.857 30.153 0.704 RESID 188 (R): H 8.475 8.475 8.548 -0.073 RESID 189 (Q): N 121.336 121.336 117.104 4.232 RESID 189 (Q): HA 4.302 4.302 4.230 0.072 RESID 189 (Q): CA 56.366 56.366 57.774 -1.408 RESID 189 (Q): CB 29.254 29.254 28.232 1.022 RESID 189 (Q): H 8.553 8.553 8.512 0.041 RESID 190 (T): N 115.273 115.273 108.339 6.934 RESID 190 (T): HA 4.275 4.275 4.581 -0.306 RESID 190 (T): CA 62.066 62.066 61.434 0.632 RESID 190 (T): CB 69.894 69.894 70.615 -0.721 RESID 190 (T): H 8.123 8.123 7.754 0.369 RESID 191 (A): N 126.029 126.029 124.015 2.014 RESID 191 (A): HA 4.247 4.247 4.223 0.024 RESID 191 (A): CA 52.537 52.537 53.204 -0.667 RESID 191 (A): CB 19.183 19.183 18.778 0.405 RESID 191 (A): H 8.284 8.284 8.107 0.177 RESID 192 (Q): N 119.614 119.614 118.413 1.201 RESID 192 (Q): HA 4.217 4.217 4.149 0.068 RESID 192 (Q): CA 55.685 55.685 56.005 -0.320 RESID 192 (Q): CB 29.513 29.513 29.137 0.376 RESID 192 (Q): H 8.287 8.287 8.114 0.173 RESID 193 (A): N 125.571 125.571 126.937 -1.366 RESID 193 (A): HA 4.246 4.246 4.485 -0.239 RESID 193 (A): CA 52.537 52.537 51.882 0.655 RESID 193 (A): CB 19.268 19.268 19.576 -0.308 RESID 193 (A): H 8.271 8.271 8.568 -0.297 RESID 194 (A): N 123.461 123.461 123.862 -0.401 RESID 194 (A): HA 4.250 4.250 4.083 0.167 RESID 194 (A): CA 52.593 52.593 54.110 -1.517 RESID 194 (A): CB 19.324 19.324 18.201 1.123 RESID 194 (A): H 8.275 8.275 8.473 -0.198 RESID 195 (G): N 108.312 108.312 103.790 4.522 RESID 195 (G): CA 45.219 45.219 46.192 -0.973 RESID 195 (G): H 8.328 8.328 8.200 0.128 RESID 196 (T): N 112.710 112.710 109.074 3.636 RESID 196 (T): HA 4.334 4.334 4.489 -0.155 RESID 196 (T): CA 61.471 61.471 61.463 0.008 RESID 196 (T): CB 69.894 69.894 70.573 -0.679 RESID 196 (T): H 7.998 7.998 7.676 0.322 RESID 197 (D): N 122.862 122.862 123.870 -1.008 RESID 197 (D): HA 4.609 4.609 4.477 0.132 RESID 197 (D): CA 54.262 54.262 55.376 -1.113 RESID 197 (D): CB 41.135 41.135 41.101 0.034 RESID 197 (D): H 8.404 8.404 8.068 0.336 RESID 198 (T): N 114.709 114.709 108.605 6.104 RESID 198 (T): HA 4.400 4.400 4.062 0.338 RESID 198 (T): CA 61.223 61.223 62.348 -1.125 RESID 198 (T): CB 70.490 70.490 68.773 1.717 RESID 198 (T): H 7.895 7.895 7.481 0.414 RESID 199 (T): N 122.785 122.785 117.384 5.401 RESID 199 (T): HA 3.961 3.961 4.152 -0.191 RESID 199 (T): CA 63.286 63.286 63.587 -0.301 RESID 199 (T): CB 68.958 68.958 68.976 -0.018 RESID 199 (T): H 8.354 8.354 8.128 0.226 RESID 200 (I): N 127.902 127.902 129.372 -1.470 RESID 200 (I): HA 3.807 3.807 4.230 -0.423 RESID 200 (I): CA 60.965 60.965 61.442 -0.477 RESID 200 (I): CB 35.860 35.860 35.629 0.231 RESID 200 (I): H 9.362 9.362 9.149 0.213 RESID 201 (T): N 130.379 130.379 123.790 6.589 RESID 201 (T): HA 3.521 3.521 3.978 -0.457 RESID 201 (T): CA 66.637 66.637 66.855 -0.218 RESID 201 (T): CB 67.411 67.411 68.713 -1.302 RESID 201 (T): H 7.834 7.834 8.087 -0.253 RESID 202 (L): N 120.049 120.049 121.370 -1.321 RESID 202 (L): HA 3.715 3.715 4.066 -0.351 RESID 202 (L): CA 58.387 58.387 58.739 -0.352 RESID 202 (L): CB 43.148 43.148 41.631 1.517 RESID 202 (L): H 8.913 8.913 8.491 0.422 RESID 203 (N): N 117.390 117.390 117.546 -0.156 RESID 203 (N): HA 4.594 4.594 4.610 -0.016 RESID 203 (N): CA 54.520 54.520 56.123 -1.603 RESID 203 (N): CB 37.246 37.246 38.133 -0.887 RESID 203 (N): H 6.926 6.926 7.905 -0.979 RESID 204 (V): N 123.434 123.434 122.180 1.254 RESID 204 (V): HA 4.242 4.242 3.937 0.305 RESID 204 (V): CA 66.236 66.236 66.678 -0.442 RESID 204 (V): CB 31.605 31.605 31.839 -0.234 RESID 204 (V): H 7.660 7.660 7.875 -0.215 RESID 205 (L): N 117.301 117.301 120.138 -2.837 RESID 205 (L): HA 3.945 3.945 3.929 0.016 RESID 205 (L): CA 58.408 58.408 58.283 0.125 RESID 205 (L): CB 42.918 42.918 41.276 1.641 RESID 205 (L): H 8.573 8.573 8.568 0.005 RESID 206 (A): N 120.290 120.290 122.056 -1.766 RESID 206 (A): HA 4.012 4.012 4.256 -0.244 RESID 206 (A): CA 56.195 56.195 55.270 0.925 RESID 206 (A): CB 17.911 17.911 18.195 -0.284 RESID 206 (A): H 8.188 8.188 8.455 -0.267 RESID 207 (W): N 121.219 121.219 120.961 0.258 RESID 207 (W): HA 4.110 4.110 4.282 -0.172 RESID 207 (W): CA 61.224 61.224 62.320 -1.096 RESID 207 (W): CB 28.712 28.712 29.502 -0.790 RESID 207 (W): H 8.406 8.406 8.556 -0.150 RESID 208 (L): HA 3.517 3.517 3.693 -0.176 RESID 208 (L): CA 57.897 57.897 58.027 -0.130 RESID 208 (L): CB 40.880 40.880 41.292 -0.412 RESID 208 (L): H 8.620 8.620 8.735 -0.115 RESID 209 (Y): N 117.656 117.656 118.866 -1.210 RESID 209 (Y): HA 3.956 3.956 4.104 -0.148 RESID 209 (Y): CA 64.704 64.704 61.986 2.719 RESID 209 (Y): CB 38.793 38.793 37.416 1.377 RESID 209 (Y): H 8.368 8.368 8.539 -0.171 RESID 210 (A): N 122.658 122.658 121.493 1.165 RESID 210 (A): HA 3.837 3.837 3.874 -0.037 RESID 210 (A): CA 55.036 55.036 54.768 0.268 RESID 210 (A): CB 17.311 17.311 17.927 -0.616 RESID 210 (A): H 8.461 8.461 8.300 0.161 RESID 211 (A): N 123.868 123.868 121.664 2.204 RESID 211 (A): HA 3.761 3.761 3.809 -0.048 RESID 211 (A): CA 55.551 55.551 54.783 0.768 RESID 211 (A): CB 17.992 17.992 18.177 -0.185 RESID 211 (A): H 8.564 8.564 7.795 0.769 RESID 212 (V): N 119.783 119.783 119.212 0.571 RESID 212 (V): HA 3.487 3.487 3.393 0.094 RESID 212 (V): CA 66.576 66.576 66.465 0.111 RESID 212 (V): CB 31.575 31.575 31.126 0.449 RESID 212 (V): H 8.008 8.008 8.265 -0.257 RESID 213 (I): N 124.428 124.428 118.372 6.056 RESID 213 (I): HA 3.559 3.559 3.688 -0.129 RESID 213 (I): CA 65.526 65.526 64.465 1.061 RESID 213 (I): CB 37.902 37.902 37.767 0.135 RESID 213 (I): H 8.576 8.576 8.150 0.426 RESID 214 (N): N 116.563 116.563 116.218 0.345 RESID 214 (N): HA 4.565 4.565 4.566 -0.001 RESID 214 (N): CA 54.579 54.579 54.895 -0.317 RESID 214 (N): CB 40.340 40.340 39.984 0.356 RESID 214 (N): H 7.714 7.714 8.193 -0.479 RESID 215 (G): N 107.004 107.004 106.140 0.864 RESID 215 (G): CA 45.683 45.683 44.904 0.779 RESID 215 (G): H 7.861 7.861 8.305 -0.444 RESID 216 (D): N 125.780 125.780 123.724 2.056 RESID 216 (D): HA 5.019 5.019 4.672 0.347 RESID 216 (D): CA 53.643 53.643 54.011 -0.367 RESID 216 (D): CB 41.561 41.561 40.031 1.530 RESID 216 (D): H 8.560 8.560 8.130 0.430 RESID 217 (R): N 115.297 115.297 119.383 -4.086 RESID 217 (R): HA 3.711 3.711 2.968 0.743 RESID 217 (R): CA 54.520 54.520 56.781 -2.261 RESID 217 (R): CB 32.116 32.116 28.097 4.019 RESID 217 (R): H 7.984 7.984 7.482 0.502 RESID 218 (W): N 119.754 119.754 117.762 1.992 RESID 218 (W): HA 4.120 4.120 4.333 -0.213 RESID 218 (W): CA 58.387 58.387 58.153 0.234 RESID 218 (W): CB 28.372 28.372 27.909 0.463 RESID 218 (W): H 7.368 7.368 6.399 0.969 RESID 219 (F): HA 3.919 3.919 4.537 -0.618 RESID 219 (F): CA 55.315 55.315 57.198 -1.883 RESID 219 (F): CB 37.277 37.277 37.936 -0.659 RESID 220 (L): N 122.632 122.632 121.443 1.189 RESID 220 (L): HA 3.931 3.931 4.060 -0.129 RESID 220 (L): CA 55.315 55.315 55.416 -0.101 RESID 220 (L): CB 40.790 40.790 41.721 -0.931 RESID 220 (L): H 6.447 6.447 7.115 -0.668 RESID 221 (N): N 119.503 119.503 119.170 0.333 RESID 221 (N): HA 4.709 4.709 4.487 0.222 RESID 221 (N): CA 52.026 52.026 51.698 0.328 RESID 221 (N): CB 40.598 40.598 39.694 0.904 RESID 221 (N): H 8.105 8.105 8.607 -0.502 RESID 222 (R): N 116.408 116.408 115.593 0.815 RESID 222 (R): HA 4.293 4.293 3.997 0.296 RESID 222 (R): CA 55.600 55.600 57.619 -2.019 RESID 222 (R): CB 28.997 28.997 27.874 1.123 RESID 222 (R): H 8.099 8.099 8.230 -0.131 RESID 223 (F): N 120.398 120.398 118.372 2.026 RESID 223 (F): HA 4.813 4.813 4.613 0.200 RESID 223 (F): CA 56.081 56.081 56.387 -0.306 RESID 223 (F): CB 40.085 40.085 39.679 0.406 RESID 223 (F): H 7.842 7.842 7.745 0.097 RESID 224 (T): N 112.040 112.040 111.917 0.123 RESID 224 (T): HA 4.653 4.653 4.826 -0.173 RESID 224 (T): CA 60.708 60.708 60.049 0.659 RESID 224 (T): CB 71.000 71.000 69.980 1.020 RESID 224 (T): H 8.231 8.231 8.341 -0.110 RESID 225 (T): N 116.627 116.627 114.214 2.413 RESID 225 (T): HA 4.925 4.925 4.704 0.221 RESID 225 (T): CA 59.677 59.677 60.206 -0.529 RESID 225 (T): CB 69.989 69.989 70.356 -0.367 RESID 225 (T): H 8.107 8.107 8.208 -0.101 RESID 226 (T): N 111.263 111.263 116.491 -5.228 RESID 226 (T): HA 4.727 4.727 4.505 0.222 RESID 226 (T): CA 59.740 59.740 61.224 -1.484 RESID 226 (T): CB 72.052 72.052 70.104 1.948 RESID 226 (T): H 8.481 8.481 8.271 0.210 RESID 227 (L): N 123.989 123.989 124.493 -0.504 RESID 227 (L): HA 3.986 3.986 4.158 -0.172 RESID 227 (L): CA 58.903 58.903 58.201 0.702 RESID 227 (L): CB 41.561 41.561 41.945 -0.384 RESID 227 (L): H 9.259 9.259 8.847 0.412 RESID 228 (N): N 115.183 115.183 116.808 -1.625 RESID 228 (N): HA 4.435 4.435 4.425 0.010 RESID 228 (N): CA 56.961 56.961 57.733 -0.772 RESID 228 (N): CB 38.497 38.497 37.834 0.664 RESID 228 (N): H 8.598 8.598 8.485 0.113 RESID 229 (D): N 118.746 118.746 120.400 -1.654 RESID 229 (D): HA 4.367 4.367 4.449 -0.082 RESID 229 (D): CA 57.387 57.387 57.160 0.227 RESID 229 (D): CB 40.625 40.625 40.956 -0.331 RESID 229 (D): H 7.847 7.847 7.910 -0.063 RESID 230 (F): N 120.193 120.193 121.088 -0.895 RESID 230 (F): HA 3.808 3.808 4.118 -0.310 RESID 230 (F): CA 62.747 62.747 61.749 0.998 RESID 230 (F): CB 38.753 38.753 39.229 -0.476 RESID 230 (F): H 8.547 8.547 8.326 0.221 RESID 231 (N): N 118.852 118.852 118.584 0.268 RESID 231 (N): HA 4.472 4.472 4.219 0.253 RESID 231 (N): CA 55.344 55.344 56.139 -0.795 RESID 231 (N): CB 37.391 37.391 38.060 -0.669 RESID 231 (N): H 8.727 8.727 8.525 0.202 RESID 232 (L): N 120.221 120.221 120.923 -0.702 RESID 232 (L): HA 4.065 4.065 3.998 0.067 RESID 232 (L): CA 58.152 58.152 58.025 0.127 RESID 232 (L): CB 42.071 42.071 41.756 0.315 RESID 232 (L): H 7.516 7.516 8.589 -1.073 RESID 233 (V): N 119.649 119.649 119.167 0.482 RESID 233 (V): HA 3.604 3.604 3.559 0.045 RESID 233 (V): CA 65.864 65.864 66.019 -0.155 RESID 233 (V): CB 31.575 31.575 30.906 0.669 RESID 233 (V): H 6.987 6.987 7.906 -0.919 RESID 234 (A): N 122.056 122.056 122.261 -0.205 RESID 234 (A): HA 3.451 3.451 3.850 -0.399 RESID 234 (A): CA 55.741 55.741 55.077 0.664 RESID 234 (A): CB 16.971 16.971 18.150 -1.179 RESID 234 (A): H 8.480 8.480 8.123 0.357 RESID 235 (M): N 114.180 114.180 118.394 -4.214 RESID 235 (M): HA 4.272 4.272 4.034 0.238 RESID 235 (M): CA 59.003 59.003 59.147 -0.144 RESID 235 (M): CB 32.967 32.967 32.541 0.426 RESID 235 (M): H 7.950 7.950 8.340 -0.390 RESID 236 (K): N 120.217 120.217 119.855 0.362 RESID 236 (K): HA 3.945 3.945 3.823 0.122 RESID 236 (K): CA 58.378 58.378 58.612 -0.234 RESID 236 (K): CB 31.833 31.833 32.321 -0.487 RESID 236 (K): H 7.378 7.378 7.975 -0.597 RESID 237 (Y): N 115.853 115.853 114.882 0.971 RESID 237 (Y): HA 4.462 4.462 4.632 -0.170 RESID 237 (Y): CA 58.293 58.293 56.752 1.541 RESID 237 (Y): CB 38.668 38.668 37.877 0.791 RESID 237 (Y): H 7.392 7.392 7.389 0.003 RESID 238 (N): N 115.965 115.965 116.041 -0.076 RESID 238 (N): HA 4.403 4.403 4.410 -0.007 RESID 238 (N): CA 54.834 54.834 54.438 0.396 RESID 238 (N): CB 36.881 36.881 37.615 -0.734 RESID 238 (N): H 7.914 7.914 7.795 0.119 RESID 239 (Y): N 120.379 120.379 117.681 2.698 RESID 239 (Y): HA 4.675 4.675 4.867 -0.192 RESID 239 (Y): CA 57.387 57.387 56.517 0.869 RESID 239 (Y): CB 37.788 37.788 39.798 -2.010 RESID 239 (Y): H 8.341 8.341 8.249 0.092 RESID 240 (E): N 122.559 122.559 121.911 0.648 RESID 240 (E): HA 4.317 4.317 4.414 -0.097 RESID 240 (E): CA 54.579 54.579 55.617 -1.038 RESID 240 (E): CB 30.802 30.802 29.940 0.862 RESID 240 (E): H 8.114 8.114 8.718 -0.604 RESID 241 (P): HA 4.314 4.314 4.429 -0.115 RESID 241 (P): CA 62.973 62.973 62.668 0.305 RESID 241 (P): CB 31.917 31.917 32.605 -0.688 RESID 242 (L): N 124.468 124.468 119.526 4.942 RESID 242 (L): HA 5.200 5.200 4.722 0.478 RESID 242 (L): CA 53.747 53.747 53.886 -0.139 RESID 242 (L): CB 45.560 45.560 46.457 -0.897 RESID 242 (L): H 9.650 9.650 9.063 0.587 RESID 243 (T): N 116.700 116.700 112.985 3.715 RESID 243 (T): HA 4.664 4.664 4.885 -0.221 RESID 243 (T): CA 59.429 59.429 60.064 -0.635 RESID 243 (T): CB 71.851 71.851 71.572 0.279 RESID 243 (T): H 9.279 9.279 8.564 0.715 RESID 244 (Q): N 119.764 119.764 121.191 -1.427 RESID 244 (Q): HA 3.827 3.827 4.011 -0.184 RESID 244 (Q): CA 58.130 58.130 59.440 -1.310 RESID 244 (Q): CB 27.777 27.777 28.299 -0.522 RESID 244 (Q): H 8.959 8.959 9.012 -0.053 RESID 245 (D): N 117.059 117.059 118.051 -0.992 RESID 245 (D): HA 4.325 4.325 4.356 -0.031 RESID 245 (D): CA 57.301 57.301 56.960 0.341 RESID 245 (D): CB 40.029 40.029 40.553 -0.524 RESID 245 (D): H 7.838 7.838 8.786 -0.948 RESID 246 (H): N 119.076 119.076 118.543 0.533 RESID 246 (H): HA 4.296 4.296 4.447 -0.151 RESID 246 (H): CA 58.645 58.645 59.127 -0.481 RESID 246 (H): CB 32.864 32.864 30.096 2.768 RESID 246 (H): H 7.333 7.333 7.451 -0.118 RESID 247 (V): N 118.215 118.215 120.018 -1.803 RESID 247 (V): HA 3.400 3.400 3.697 -0.297 RESID 247 (V): CA 67.257 67.257 66.824 0.433 RESID 247 (V): CB 31.010 31.010 31.614 -0.604 RESID 247 (V): H 7.565 7.565 8.484 -0.919 RESID 248 (D): N 119.651 119.651 119.978 -0.327 RESID 248 (D): HA 4.358 4.358 4.309 0.049 RESID 248 (D): CA 57.557 57.557 57.533 0.024 RESID 248 (D): CB 40.027 40.027 41.064 -1.037 RESID 248 (D): H 8.142 8.142 8.264 -0.122 RESID 249 (I): N 123.545 123.545 117.906 5.639 RESID 249 (I): HA 3.756 3.756 3.958 -0.202 RESID 249 (I): CA 64.832 64.832 63.834 0.998 RESID 249 (I): CB 37.817 37.817 38.048 -0.231 RESID 249 (I): H 8.017 8.017 7.378 0.639 RESID 250 (L): N 117.125 117.125 117.420 -0.295 RESID 250 (L): HA 4.094 4.094 4.229 -0.135 RESID 250 (L): CA 55.004 55.004 55.580 -0.576 RESID 250 (L): CB 42.662 42.662 41.303 1.359 RESID 250 (L): H 7.217 7.217 7.901 -0.684 RESID 251 (G): N 108.388 108.388 108.751 -0.363 RESID 251 (G): CA 48.708 48.708 48.538 0.169 RESID 251 (G): H 7.794 7.794 7.976 -0.182 RESID 252 (P): HA 4.243 4.243 4.204 0.039 RESID 252 (P): CA 66.036 66.036 65.067 0.970 RESID 252 (P): CB 32.172 32.172 30.994 1.178 RESID 253 (L): N 117.852 117.852 118.475 -0.623 RESID 253 (L): HA 3.866 3.866 3.752 0.114 RESID 253 (L): CA 57.301 57.301 57.224 0.077 RESID 253 (L): CB 40.539 40.539 40.761 -0.222 RESID 253 (L): H 7.344 7.344 7.529 -0.185 RESID 254 (S): N 117.191 117.191 115.074 2.117 RESID 254 (S): HA 4.154 4.154 4.349 -0.195 RESID 254 (S): CA 60.705 60.705 60.963 -0.258 RESID 254 (S): CB 63.286 63.286 63.085 0.201 RESID 254 (S): H 7.883 7.883 8.024 -0.141 RESID 255 (A): N 123.895 123.895 124.346 -0.451 RESID 255 (A): HA 4.078 4.078 4.052 0.026 RESID 255 (A): CA 54.749 54.749 54.543 0.206 RESID 255 (A): CB 17.992 17.992 18.181 -0.189 RESID 255 (A): H 8.592 8.592 7.681 0.911 RESID 256 (Q): N 116.528 116.528 115.863 0.665 RESID 256 (Q): HA 4.011 4.011 4.085 -0.074 RESID 256 (Q): CA 58.634 58.634 57.894 0.740 RESID 256 (Q): CB 28.939 28.939 29.420 -0.481 RESID 256 (Q): H 7.744 7.744 7.992 -0.248 RESID 257 (T): N 103.056 103.056 108.568 -5.512 RESID 257 (T): HA 4.277 4.277 4.576 -0.299 RESID 257 (T): CA 62.236 62.236 62.509 -0.273 RESID 257 (T): CB 72.277 72.277 71.063 1.214 RESID 257 (T): H 7.401 7.401 7.938 -0.537 RESID 258 (G): N 111.697 111.697 110.965 0.732 RESID 258 (G): CA 45.900 45.900 45.287 0.613 RESID 258 (G): H 8.113 8.113 8.223 -0.110 RESID 259 (I): N 120.078 120.078 124.973 -4.895 RESID 259 (I): HA 4.451 4.451 4.181 0.270 RESID 259 (I): CA 58.903 58.903 60.029 -1.127 RESID 259 (I): CB 38.497 38.497 37.415 1.082 RESID 259 (I): H 7.598 7.598 7.505 0.093 RESID 260 (A): N 107.454 107.454 131.654 -24.200 RESID 260 (A): HA 4.178 4.178 4.256 -0.078 RESID 260 (A): CA 52.622 52.622 52.666 -0.044 RESID 260 (A): CB 18.417 18.417 19.353 -0.936 RESID 260 (A): H 9.477 9.477 8.688 0.789 RESID 261 (V): N 124.569 124.569 122.701 1.868 RESID 261 (V): HA 4.095 4.095 3.834 0.261 RESID 261 (V): CA 66.637 66.637 65.650 0.987 RESID 261 (V): CB 31.575 31.575 31.718 -0.143 RESID 261 (V): H 8.927 8.927 8.729 0.198 RESID 262 (L): N 117.285 117.285 118.482 -1.197 RESID 262 (L): HA 3.827 3.827 3.969 -0.142 RESID 262 (L): CA 58.067 58.067 57.295 0.771 RESID 262 (L): CB 39.774 39.774 40.835 -1.061 RESID 262 (L): H 8.949 8.949 8.055 0.894 RESID 263 (D): N 120.854 120.854 121.741 -0.887 RESID 263 (D): HA 4.639 4.639 4.686 -0.047 RESID 263 (D): CA 57.131 57.131 56.936 0.195 RESID 263 (D): CB 39.178 39.178 41.226 -2.048 RESID 263 (D): H 7.011 7.011 7.793 -0.782 RESID 264 (M): N 124.661 124.661 120.497 4.164 RESID 264 (M): HA 4.343 4.343 4.100 0.243 RESID 264 (M): CA 57.131 57.131 57.804 -0.673 RESID 264 (M): CB 31.172 31.172 31.874 -0.702 RESID 264 (M): H 8.025 8.025 8.264 -0.239 RESID 265 (C): N 117.740 117.740 118.503 -0.763 RESID 265 (C): HA 3.534 3.534 3.702 -0.168 RESID 265 (C): CA 64.317 64.317 63.682 0.635 RESID 265 (C): CB 25.564 25.564 26.062 -0.498 RESID 265 (C): H 8.703 8.703 8.481 0.222 RESID 266 (A): N 123.346 123.346 121.386 1.960 RESID 266 (A): HA 3.884 3.884 4.129 -0.245 RESID 266 (A): CA 55.174 55.174 54.750 0.424 RESID 266 (A): CB 17.911 17.911 18.047 -0.136 RESID 266 (A): H 7.745 7.745 8.138 -0.393 RESID 267 (A): N 122.668 122.668 122.682 -0.014 RESID 267 (A): HA 4.236 4.236 4.158 0.078 RESID 267 (A): CA 54.778 54.778 54.701 0.077 RESID 267 (A): CB 18.247 18.247 18.738 -0.491 RESID 267 (A): H 7.513 7.513 8.065 -0.552 RESID 268 (L): N 119.844 119.844 120.729 -0.885 RESID 268 (L): HA 3.924 3.924 3.953 -0.029 RESID 268 (L): CA 57.613 57.613 57.543 0.070 RESID 268 (L): CB 40.681 40.681 41.365 -0.684 RESID 268 (L): H 8.304 8.304 8.403 -0.099 RESID 269 (K): N 119.140 119.140 118.402 0.738 RESID 269 (K): HA 3.629 3.629 3.979 -0.350 RESID 269 (K): CA 60.279 60.279 59.931 0.348 RESID 269 (K): CB 33.052 33.052 32.473 0.579 RESID 269 (K): H 8.881 8.881 8.683 0.198 RESID 270 (E): N 116.647 116.647 118.191 -1.544 RESID 270 (E): HA 4.085 4.085 4.221 -0.136 RESID 270 (E): CA 58.903 58.903 58.279 0.624 RESID 270 (E): CB 29.223 29.223 29.775 -0.552 RESID 270 (E): H 7.107 7.107 7.683 -0.576 RESID 271 (L): N 120.657 120.657 121.220 -0.563 RESID 271 (L): HA 3.992 3.992 4.288 -0.296 RESID 271 (L): CA 57.872 57.872 57.748 0.124 RESID 271 (L): CB 42.326 42.326 41.738 0.588 RESID 271 (L): H 7.757 7.757 8.352 -0.595 RESID 272 (L): N 119.651 119.651 119.045 0.606 RESID 272 (L): HA 3.535 3.535 3.850 -0.315 RESID 272 (L): CA 57.356 57.356 57.225 0.131 RESID 272 (L): CB 40.880 40.880 41.651 -0.771 RESID 272 (L): H 8.336 8.336 8.445 -0.109 RESID 273 (Q): N 113.087 113.087 115.971 -2.884 RESID 273 (Q): HA 4.099 4.099 3.816 0.283 RESID 273 (Q): CA 58.387 58.387 57.435 0.952 RESID 273 (Q): CB 30.159 30.159 29.718 0.441 RESID 273 (Q): H 7.422 7.422 7.780 -0.358 RESID 274 (N): N 113.925 113.925 113.806 0.119 RESID 274 (N): HA 4.921 4.921 4.778 0.143 RESID 274 (N): CA 53.747 53.747 52.419 1.328 RESID 274 (N): CB 40.625 40.625 40.637 -0.012 RESID 274 (N): H 8.388 8.388 7.759 0.629 RESID 275 (G): N 109.040 109.040 110.080 -1.040 RESID 275 (G): CA 44.709 44.709 46.378 -1.669 RESID 275 (G): H 7.698 7.698 8.604 -0.906 RESID 276 (M): N 115.183 115.183 114.272 0.911 RESID 276 (M): HA 4.434 4.434 3.909 0.525 RESID 276 (M): CA 56.791 56.791 56.055 0.736 RESID 276 (M): CB 33.637 33.637 29.243 4.394 RESID 276 (M): H 8.599 8.599 8.745 -0.146 RESID 277 (N): N 118.020 118.020 118.201 -0.181 RESID 277 (N): HA 4.301 4.301 4.288 0.013 RESID 277 (N): CA 53.983 53.983 54.532 -0.549 RESID 277 (N): CB 37.987 37.987 37.449 0.538 RESID 277 (N): H 9.033 9.033 8.478 0.555 RESID 278 (G): N 104.906 104.906 103.610 1.296 RESID 278 (G): CA 45.645 45.645 45.204 0.441 RESID 278 (G): H 8.538 8.538 8.459 0.079 RESID 279 (R): N 120.056 120.056 120.827 -0.771 RESID 279 (R): HA 4.237 4.237 4.159 0.078 RESID 279 (R): CA 55.344 55.344 56.074 -0.730 RESID 279 (R): CB 31.491 31.491 29.962 1.529 RESID 279 (R): H 7.257 7.257 7.895 -0.638 RESID 280 (T): N 106.223 106.223 112.077 -5.854 RESID 280 (T): HA 5.028 5.028 4.785 0.243 RESID 280 (T): CA 59.684 59.684 61.817 -2.133 RESID 280 (T): CB 72.787 72.787 70.032 2.755 RESID 280 (T): H 7.726 7.726 8.176 -0.450 RESID 281 (I): N 121.214 121.214 121.756 -0.542 RESID 281 (I): HA 4.301 4.301 4.875 -0.574 RESID 281 (I): CA 62.066 62.066 61.242 0.824 RESID 281 (I): CB 40.539 40.539 40.722 -0.183 RESID 281 (I): H 8.761 8.761 8.556 0.205 RESID 282 (L): N 128.347 128.347 117.963 10.384 RESID 282 (L): HA 3.850 3.850 4.445 -0.595 RESID 282 (L): CA 55.344 55.344 54.282 1.062 RESID 282 (L): CB 40.539 40.539 42.554 -2.015 RESID 282 (L): H 9.905 9.905 7.597 2.308 RESID 283 (G): N 103.322 103.322 107.324 -4.002 RESID 283 (G): CA 45.645 45.645 44.930 0.715 RESID 283 (G): H 8.937 8.937 8.130 0.807 RESID 284 (S): N 116.619 116.619 114.722 1.897 RESID 284 (S): HA 4.950 4.950 4.883 0.067 RESID 284 (S): CA 56.961 56.961 56.183 0.778 RESID 284 (S): CB 65.044 65.044 64.306 0.738 RESID 284 (S): H 8.612 8.612 7.983 0.629 RESID 285 (T): N 114.513 114.513 115.058 -0.545 RESID 285 (T): HA 4.598 4.598 4.582 0.016 RESID 285 (T): CA 61.739 61.739 62.802 -1.063 RESID 285 (T): CB 69.214 69.214 68.494 0.720 RESID 285 (T): H 8.601 8.601 8.516 0.085 RESID 286 (I): N 117.511 117.511 116.490 1.021 RESID 286 (I): HA 4.496 4.496 4.630 -0.134 RESID 286 (I): CA 59.173 59.173 59.724 -0.551 RESID 286 (I): CB 41.887 41.887 41.037 0.850 RESID 286 (I): H 7.931 7.931 7.303 0.628 RESID 287 (L): N 121.101 121.101 119.706 1.395 RESID 287 (L): HA 4.157 4.157 4.691 -0.534 RESID 287 (L): CA 54.520 54.520 54.894 -0.374 RESID 287 (L): CB 40.083 40.083 42.510 -2.427 RESID 287 (L): H 8.025 8.025 8.249 -0.224 RESID 288 (E): HA 3.720 3.720 4.205 -0.485 RESID 288 (E): CA 55.770 55.770 54.558 1.212 RESID 288 (E): CB 29.904 29.904 32.981 -3.077 RESID 289 (D): N 121.287 121.287 120.996 0.291 RESID 289 (D): HA 4.513 4.513 4.612 -0.099 RESID 289 (D): CA 52.281 52.281 54.420 -2.139 RESID 289 (D): CB 42.922 42.922 41.153 1.769 RESID 289 (D): H 8.014 8.014 8.410 -0.396 RESID 290 (E): N 118.245 118.245 118.979 -0.734 RESID 290 (E): HA 3.904 3.904 4.060 -0.156 RESID 290 (E): CA 57.614 57.614 57.062 0.552 RESID 290 (E): CB 30.499 30.499 28.783 1.716 RESID 290 (E): H 7.432 7.432 8.500 -1.068 RESID 291 (F): N 120.606 120.606 118.310 2.296 RESID 291 (F): HA 4.838 4.838 4.788 0.050 RESID 291 (F): CA 56.536 56.536 56.118 0.418 RESID 291 (F): CB 39.774 39.774 41.976 -2.202 RESID 291 (F): H 8.835 8.835 7.330 1.505 RESID 292 (T): N 111.349 111.349 116.053 -4.704 RESID 292 (T): HA 4.670 4.670 4.566 0.104 RESID 292 (T): CA 59.344 59.344 60.025 -0.681 RESID 292 (T): CB 69.299 69.299 68.868 0.431 RESID 292 (T): H 8.757 8.757 8.450 0.307 RESID 293 (P): HA 3.988 3.988 4.614 -0.626 RESID 293 (P): CA 65.606 65.606 62.623 2.983 RESID 293 (P): CB 31.321 31.321 32.703 -1.382 RESID 294 (F): N 114.627 114.627 117.334 -2.707 RESID 294 (F): HA 4.201 4.201 3.951 0.250 RESID 294 (F): CA 59.676 59.676 61.719 -2.043 RESID 294 (F): CB 38.582 38.582 38.056 0.526 RESID 294 (F): H 7.310 7.310 9.035 -1.725 RESID 295 (D): N 120.210 120.210 119.377 0.833 RESID 295 (D): HA 4.404 4.404 4.529 -0.125 RESID 295 (D): CA 57.098 57.098 56.727 0.371 RESID 295 (D): CB 41.475 41.475 40.519 0.956 RESID 295 (D): H 7.837 7.837 8.453 -0.616 RESID 296 (V): N 119.070 119.070 117.363 1.707 RESID 296 (V): HA 3.602 3.602 3.925 -0.323 RESID 296 (V): CA 66.491 66.491 63.192 3.299 RESID 296 (V): CB 31.605 31.605 30.945 0.659 RESID 296 (V): H 7.945 7.945 7.836 0.109 RESID 297 (V): N 119.540 119.540 115.076 4.464 RESID 297 (V): HA 3.601 3.601 3.714 -0.113 RESID 297 (V): CA 66.379 66.379 63.775 2.604 RESID 297 (V): CB 31.605 31.605 30.831 0.774 RESID 297 (V): H 8.109 8.109 7.407 0.702 RESID 298 (R): N 119.680 119.680 124.752 -5.072 RESID 298 (R): HA 4.010 4.010 4.544 -0.534 RESID 298 (R): CA 58.634 58.634 56.258 2.376 RESID 298 (R): CB 30.028 30.028 31.412 -1.384 RESID 298 (R): H 7.710 7.710 8.908 -1.198 RESID 299 (Q): N 117.786 117.786 119.142 -1.356 RESID 299 (Q): HA 4.158 4.158 4.148 0.010 RESID 299 (Q): CA 57.557 57.557 58.331 -0.774 RESID 299 (Q): CB 29.308 29.308 29.038 0.270 RESID 299 (Q): H 8.033 8.033 8.495 -0.462 RESID 300 (C): N 115.786 115.786 116.194 -0.408 RESID 300 (C): HA 4.470 4.470 4.619 -0.149 RESID 300 (C): CA 59.934 59.934 58.165 1.769 RESID 300 (C): CB 28.293 28.293 27.983 0.310 RESID 300 (C): H 8.071 8.071 8.109 -0.038 RESID 301 (S): N 116.258 116.258 115.538 0.720 RESID 301 (S): HA 4.407 4.407 4.526 -0.119 RESID 301 (S): CA 59.485 59.485 58.610 0.875 RESID 301 (S): CB 63.286 63.286 64.541 -1.255 RESID 301 (S): H 7.883 7.883 8.158 -0.275 RESID 302 (G): N 110.709 110.709 111.955 -1.246 RESID 302 (G): CA 45.239 45.239 46.383 -1.144 RESID 302 (G): H 8.355 8.355 8.624 -0.269 RESID 303 (V): N 119.189 119.189 114.448 4.741 RESID 303 (V): HA 4.057 4.057 3.954 0.103 RESID 303 (V): CA 62.236 62.236 63.403 -1.167 RESID 303 (V): CB 32.626 32.626 32.058 0.568 RESID 303 (V): H 7.710 7.710 7.649 0.061 RESID 304 (T): N 118.009 118.009 113.462 4.547 RESID 304 (T): HA 4.279 4.279 4.340 -0.061 RESID 304 (T): CA 61.556 61.556 60.479 1.077 RESID 304 (T): CB 69.894 69.894 70.575 -0.681 RESID 304 (T): H 8.109 8.109 7.362 0.747 RESID 305 (F): N 123.287 123.287 118.885 4.402 RESID 305 (F): HA 4.605 4.605 4.743 -0.138 RESID 305 (F): CA 57.727 57.727 57.291 0.436 RESID 305 (F): CB 39.859 39.859 39.709 0.150 RESID 305 (F): H 8.298 8.298 8.464 -0.166 N HA C CA CB H RESID 189 (Q): 4.232 0.072 ----- -1.408 1.022 0.041 RESID 190 (T): 6.934 -0.306 ----- 0.632 -0.721 0.369 RESID 191 (A): 2.014 0.024 ----- -0.667 0.405 0.177 RESID 192 (Q): 1.201 0.068 ----- -0.320 0.376 0.173 RESID 193 (A): -1.366 -0.239 ----- 0.655 -0.308 -0.297 RESID 194 (A): -0.401 0.167 ----- -1.517 1.123 -0.198 RESID 195 (G): 4.522 ----- ----- -0.973 ----- 0.128 RESID 196 (T): 3.636 -0.155 ----- 0.008 -0.679 0.322 RESID 197 (D): -1.008 0.132 ----- -1.113 0.034 0.336 RESID 198 (T): 6.104 0.338 ----- -1.125 1.717 0.414 RESID 199 (T): 5.401 -0.191 ----- -0.301 -0.018 0.226 RESID 200 (I): -1.470 -0.423 ----- -0.477 0.231 0.213 RESID 201 (T): 6.589 -0.457 ----- -0.218 -1.302 -0.253 RESID 202 (L): -1.321 -0.351 ----- -0.352 1.517 0.422 RESID 203 (N): -0.156 -0.016 ----- -1.603 -0.887 -0.979 RESID 204 (V): 1.254 0.305 ----- -0.442 -0.234 -0.215 RESID 205 (L): -2.837 0.016 ----- 0.125 1.641 0.005 RESID 206 (A): -1.766 -0.244 ----- 0.925 -0.284 -0.267 RESID 207 (W): 0.258 -0.172 ----- -1.096 -0.790 -0.150 RESID 208 (L): ----- -0.176 ----- -0.130 -0.412 -0.115 RESID 209 (Y): -1.210 -0.148 ----- 2.719 1.377 -0.171 RESID 210 (A): 1.165 -0.037 ----- 0.268 -0.616 0.161 RESID 211 (A): 2.204 -0.048 ----- 0.768 -0.185 0.769 RESID 212 (V): 0.571 0.094 ----- 0.111 0.449 -0.257 RESID 213 (I): 6.056 -0.129 ----- 1.061 0.135 0.426 RESID 214 (N): 0.345 -0.001 ----- -0.317 0.356 -0.479 RESID 215 (G): 0.864 ----- ----- 0.779 ----- -0.444 RESID 216 (D): 2.056 0.347 ----- -0.367 1.530 0.430 RESID 217 (R): -4.086 0.743 ----- -2.261 4.019 0.502 RESID 218 (W): 1.992 -0.213 ----- 0.234 0.463 0.969 RESID 219 (F): ----- -0.618 ----- -1.883 -0.659 ----- RESID 220 (L): 1.189 -0.129 ----- -0.101 -0.931 -0.668 RESID 221 (N): 0.333 0.222 ----- 0.328 0.904 -0.502 RESID 222 (R): 0.815 0.296 ----- -2.019 1.123 -0.131 RESID 223 (F): 2.026 0.200 ----- -0.306 0.406 0.097 RESID 224 (T): 0.123 -0.173 ----- 0.659 1.020 -0.110 RESID 225 (T): 2.413 0.221 ----- -0.529 -0.367 -0.101 RESID 226 (T): -5.228 0.222 ----- -1.484 1.948 0.210 RESID 227 (L): -0.504 -0.172 ----- 0.702 -0.384 0.412 RESID 228 (N): -1.625 0.010 ----- -0.772 0.664 0.113 RESID 229 (D): -1.654 -0.082 ----- 0.227 -0.331 -0.063 RESID 230 (F): -0.895 -0.310 ----- 0.998 -0.476 0.221 RESID 231 (N): 0.268 0.253 ----- -0.795 -0.669 0.202 RESID 232 (L): -0.702 0.067 ----- 0.127 0.315 -1.073 RESID 233 (V): 0.482 0.045 ----- -0.155 0.669 -0.919 RESID 234 (A): -0.205 -0.399 ----- 0.664 -1.179 0.357 RESID 235 (M): -4.214 0.238 ----- -0.144 0.426 -0.390 RESID 236 (K): 0.362 0.122 ----- -0.234 -0.487 -0.597 RESID 237 (Y): 0.971 -0.170 ----- 1.541 0.791 0.003 RESID 238 (N): -0.076 -0.007 ----- 0.396 -0.734 0.119 RESID 239 (Y): 2.698 -0.192 ----- 0.869 -2.010 0.092 RESID 240 (E): 0.648 -0.097 ----- -1.038 0.862 -0.604 RESID 241 (P): ----- -0.115 ----- 0.305 -0.688 ----- RESID 242 (L): 4.942 0.478 ----- -0.139 -0.897 0.587 RESID 243 (T): 3.715 -0.221 ----- -0.635 0.279 0.715 RESID 244 (Q): -1.427 -0.184 ----- -1.310 -0.522 -0.053 RESID 245 (D): -0.992 -0.031 ----- 0.341 -0.524 -0.948 RESID 246 (H): 0.533 -0.151 ----- -0.481 2.768 -0.118 RESID 247 (V): -1.803 -0.297 ----- 0.433 -0.604 -0.919 RESID 248 (D): -0.327 0.049 ----- 0.024 -1.037 -0.122 RESID 249 (I): 5.639 -0.202 ----- 0.998 -0.231 0.639 RESID 250 (L): -0.295 -0.135 ----- -0.576 1.359 -0.684 RESID 251 (G): -0.363 ----- ----- 0.169 ----- -0.182 RESID 252 (P): ----- 0.039 ----- 0.970 1.178 ----- RESID 253 (L): -0.623 0.114 ----- 0.077 -0.222 -0.185 RESID 254 (S): 2.117 -0.195 ----- -0.258 0.201 -0.141 RESID 255 (A): -0.451 0.026 ----- 0.206 -0.189 0.911 RESID 256 (Q): 0.665 -0.074 ----- 0.740 -0.481 -0.248 RESID 257 (T): -5.512 -0.299 ----- -0.273 1.214 -0.537 RESID 258 (G): 0.732 ----- ----- 0.613 ----- -0.110 RESID 259 (I): -4.895 0.270 ----- -1.127 1.082 0.093 RESID 260 (A): -24.200 -0.078 ----- -0.044 -0.936 0.789 RESID 261 (V): 1.868 0.261 ----- 0.987 -0.143 0.198 RESID 262 (L): -1.197 -0.142 ----- 0.771 -1.061 0.894 RESID 263 (D): -0.887 -0.047 ----- 0.195 -2.048 -0.782 RESID 264 (M): 4.164 0.243 ----- -0.673 -0.702 -0.239 RESID 265 (C): -0.763 -0.168 ----- 0.635 -0.498 0.222 RESID 266 (A): 1.960 -0.245 ----- 0.424 -0.136 -0.393 RESID 267 (A): -0.014 0.078 ----- 0.077 -0.491 -0.552 RESID 268 (L): -0.885 -0.029 ----- 0.070 -0.684 -0.099 RESID 269 (K): 0.738 -0.350 ----- 0.348 0.579 0.198 RESID 270 (E): -1.544 -0.136 ----- 0.624 -0.552 -0.576 RESID 271 (L): -0.563 -0.296 ----- 0.124 0.588 -0.595 RESID 272 (L): 0.606 -0.315 ----- 0.131 -0.771 -0.109 RESID 273 (Q): -2.884 0.283 ----- 0.952 0.441 -0.358 RESID 274 (N): 0.119 0.143 ----- 1.328 -0.012 0.629 RESID 275 (G): -1.040 ----- ----- -1.669 ----- -0.906 RESID 276 (M): 0.911 0.525 ----- 0.736 4.394 -0.146 RESID 277 (N): -0.181 0.013 ----- -0.549 0.538 0.555 RESID 278 (G): 1.296 ----- ----- 0.441 ----- 0.079 RESID 279 (R): -0.771 0.078 ----- -0.730 1.529 -0.638 RESID 280 (T): -5.854 0.243 ----- -2.133 2.755 -0.450 RESID 281 (I): -0.542 -0.574 ----- 0.824 -0.183 0.205 RESID 282 (L): 10.384 -0.595 ----- 1.062 -2.015 2.308 RESID 283 (G): -4.002 ----- ----- 0.715 ----- 0.807 RESID 284 (S): 1.897 0.067 ----- 0.778 0.738 0.629 RESID 285 (T): -0.545 0.016 ----- -1.063 0.720 0.085 RESID 286 (I): 1.021 -0.134 ----- -0.551 0.850 0.628 RESID 287 (L): 1.395 -0.534 ----- -0.374 -2.427 -0.224 RESID 288 (E): ----- -0.485 ----- 1.212 -3.077 ----- RESID 289 (D): 0.291 -0.099 ----- -2.139 1.769 -0.396 RESID 290 (E): -0.734 -0.156 ----- 0.552 1.716 -1.068 RESID 291 (F): 2.296 0.050 ----- 0.418 -2.202 1.505 RESID 292 (T): -4.704 0.104 ----- -0.681 0.431 0.307 RESID 293 (P): ----- -0.626 ----- 2.983 -1.382 ----- RESID 294 (F): -2.707 0.250 ----- -2.043 0.526 -1.725 RESID 295 (D): 0.833 -0.125 ----- 0.371 0.956 -0.616 RESID 296 (V): 1.707 -0.323 ----- 3.299 0.659 0.109 RESID 297 (V): 4.464 -0.113 ----- 2.604 0.774 0.702 RESID 298 (R): -5.072 -0.534 ----- 2.376 -1.384 -1.198 RESID 299 (Q): -1.356 0.010 ----- -0.774 0.270 -0.462 RESID 300 (C): -0.408 -0.149 ----- 1.769 0.310 -0.038 RESID 301 (S): 0.720 -0.119 ----- 0.875 -1.255 -0.275 RESID 302 (G): -1.246 ----- ----- -1.144 ----- -0.269 RESID 303 (V): 4.741 0.103 ----- -1.167 0.568 0.061 RESID 304 (T): 4.547 -0.061 ----- 1.077 -0.681 0.747 RESID 305 (F): 4.402 -0.138 ----- 0.436 0.150 -0.166 DATA CS_STAT_INFO N RMS: 3.616 ppm Count: 112 Average Difference: -0.270 +/- 3.622 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 125 Average Difference: 0.019 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.065 ppm Count: 118 Average Difference: -0.013 +/- 1.069 ppm DATA CS_STAT_INFO CB RMS: 1.177 ppm Count: 110 Average Difference: -0.117 +/- 1.176 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 113 Average Difference: 0.027 +/- 0.568 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 188 (R): N 121.886 121.886 123.924 -2.038 RESID 188 (R): HA 4.242 4.242 3.992 0.250 RESID 188 (R): CA 56.487 56.487 57.852 -1.365 RESID 188 (R): CB 30.857 30.857 29.552 1.305 RESID 188 (R): H 8.475 8.475 8.728 -0.253 RESID 189 (Q): N 121.336 121.336 119.254 2.082 RESID 189 (Q): HA 4.302 4.302 4.183 0.119 RESID 189 (Q): CA 56.366 56.366 57.908 -1.542 RESID 189 (Q): CB 29.254 29.254 29.368 -0.114 RESID 189 (Q): H 8.553 8.553 8.513 0.040 RESID 190 (T): N 115.273 115.273 107.688 7.585 RESID 190 (T): HA 4.275 4.275 4.513 -0.238 RESID 190 (T): CA 62.066 62.066 61.491 0.575 RESID 190 (T): CB 69.894 69.894 70.805 -0.910 RESID 190 (T): H 8.123 8.123 7.867 0.256 RESID 191 (A): N 126.029 126.029 125.866 0.163 RESID 191 (A): HA 4.247 4.247 4.250 -0.003 RESID 191 (A): CA 52.537 52.537 52.927 -0.390 RESID 191 (A): CB 19.183 19.183 19.270 -0.087 RESID 191 (A): H 8.284 8.284 8.092 0.192 RESID 192 (Q): N 119.614 119.614 120.996 -1.382 RESID 192 (Q): HA 4.217 4.217 4.443 -0.226 RESID 192 (Q): CA 55.685 55.685 54.874 0.811 RESID 192 (Q): CB 29.513 29.513 30.511 -0.998 RESID 192 (Q): H 8.287 8.287 8.029 0.258 RESID 193 (A): N 125.571 125.571 123.275 2.296 RESID 193 (A): HA 4.246 4.246 4.276 -0.030 RESID 193 (A): CA 52.537 52.537 53.009 -0.472 RESID 193 (A): CB 19.268 19.268 18.705 0.563 RESID 193 (A): H 8.271 8.271 8.597 -0.326 RESID 194 (A): N 123.461 123.461 117.884 5.577 RESID 194 (A): HA 4.250 4.250 4.570 -0.320 RESID 194 (A): CA 52.593 52.593 51.703 0.890 RESID 194 (A): CB 19.324 19.324 20.747 -1.423 RESID 194 (A): H 8.275 8.275 7.364 0.911 RESID 195 (G): N 108.312 108.312 109.493 -1.181 RESID 195 (G): CA 45.219 45.219 45.784 -0.565 RESID 195 (G): H 8.328 8.328 9.091 -0.763 RESID 196 (T): N 112.710 112.710 113.298 -0.588 RESID 196 (T): HA 4.334 4.334 3.991 0.343 RESID 196 (T): CA 61.471 61.471 63.740 -2.269 RESID 196 (T): CB 69.894 69.894 67.272 2.622 RESID 196 (T): H 7.998 7.998 8.278 -0.280 RESID 197 (D): N 122.862 122.862 117.667 5.195 RESID 197 (D): HA 4.609 4.609 4.666 -0.057 RESID 197 (D): CA 54.262 54.262 53.178 1.083 RESID 197 (D): CB 41.135 41.135 41.159 -0.024 RESID 197 (D): H 8.404 8.404 8.543 -0.139 RESID 198 (T): N 114.709 114.709 112.983 1.726 RESID 198 (T): HA 4.400 4.400 4.313 0.087 RESID 198 (T): CA 61.223 61.223 62.360 -1.137 RESID 198 (T): CB 70.490 70.490 69.432 1.058 RESID 198 (T): H 7.895 7.895 7.344 0.551 RESID 199 (T): N 122.785 122.785 120.355 2.430 RESID 199 (T): HA 3.961 3.961 4.148 -0.187 RESID 199 (T): CA 63.286 63.286 63.985 -0.699 RESID 199 (T): CB 68.958 68.958 68.772 0.186 RESID 199 (T): H 8.354 8.354 8.162 0.192 RESID 200 (I): N 127.902 127.902 129.967 -2.065 RESID 200 (I): HA 3.807 3.807 4.194 -0.387 RESID 200 (I): CA 60.965 60.965 61.550 -0.585 RESID 200 (I): CB 35.860 35.860 35.832 0.028 RESID 200 (I): H 9.362 9.362 9.241 0.121 RESID 201 (T): N 130.379 130.379 123.268 7.111 RESID 201 (T): HA 3.521 3.521 4.088 -0.567 RESID 201 (T): CA 66.637 66.637 67.050 -0.413 RESID 201 (T): CB 67.411 67.411 68.797 -1.386 RESID 201 (T): H 7.834 7.834 8.246 -0.412 RESID 202 (L): N 120.049 120.049 121.383 -1.334 RESID 202 (L): HA 3.715 3.715 4.111 -0.396 RESID 202 (L): CA 58.387 58.387 58.702 -0.315 RESID 202 (L): CB 43.148 43.148 41.697 1.451 RESID 202 (L): H 8.913 8.913 8.649 0.264 RESID 203 (N): N 117.390 117.390 117.446 -0.056 RESID 203 (N): HA 4.594 4.594 4.845 -0.251 RESID 203 (N): CA 54.520 54.520 55.552 -1.032 RESID 203 (N): CB 37.246 37.246 38.309 -1.063 RESID 203 (N): H 6.926 6.926 8.048 -1.122 RESID 204 (V): N 123.434 123.434 122.813 0.621 RESID 204 (V): HA 4.242 4.242 4.013 0.229 RESID 204 (V): CA 66.236 66.236 66.715 -0.479 RESID 204 (V): CB 31.605 31.605 31.923 -0.318 RESID 204 (V): H 7.660 7.660 7.924 -0.264 RESID 205 (L): N 117.301 117.301 119.987 -2.686 RESID 205 (L): HA 3.945 3.945 3.891 0.054 RESID 205 (L): CA 58.408 58.408 58.273 0.136 RESID 205 (L): CB 42.918 42.918 41.219 1.699 RESID 205 (L): H 8.573 8.573 8.583 -0.010 RESID 206 (A): N 120.290 120.290 121.956 -1.666 RESID 206 (A): HA 4.012 4.012 4.252 -0.240 RESID 206 (A): CA 56.195 56.195 55.369 0.826 RESID 206 (A): CB 17.911 17.911 18.430 -0.519 RESID 206 (A): H 8.188 8.188 8.231 -0.043 RESID 207 (W): N 121.219 121.219 120.830 0.389 RESID 207 (W): HA 4.110 4.110 3.935 0.175 RESID 207 (W): CA 61.224 61.224 61.489 -0.265 RESID 207 (W): CB 28.712 28.712 29.225 -0.513 RESID 207 (W): H 8.406 8.406 8.343 0.063 RESID 208 (L): HA 3.517 3.517 3.481 0.036 RESID 208 (L): CA 57.897 57.897 58.000 -0.103 RESID 208 (L): CB 40.880 40.880 41.258 -0.378 RESID 208 (L): H 8.620 8.620 8.680 -0.059 RESID 209 (Y): N 117.656 117.656 118.759 -1.103 RESID 209 (Y): HA 3.956 3.956 4.077 -0.121 RESID 209 (Y): CA 64.704 64.704 61.959 2.745 RESID 209 (Y): CB 38.793 38.793 37.421 1.372 RESID 209 (Y): H 8.368 8.368 8.360 0.008 RESID 210 (A): N 122.658 122.658 121.333 1.325 RESID 210 (A): HA 3.837 3.837 3.868 -0.031 RESID 210 (A): CA 55.036 55.036 54.920 0.115 RESID 210 (A): CB 17.311 17.311 17.749 -0.438 RESID 210 (A): H 8.461 8.461 8.154 0.307 RESID 211 (A): N 123.868 123.868 121.530 2.338 RESID 211 (A): HA 3.761 3.761 3.679 0.082 RESID 211 (A): CA 55.551 55.551 54.791 0.760 RESID 211 (A): CB 17.992 17.992 17.987 0.005 RESID 211 (A): H 8.564 8.564 7.751 0.813 RESID 212 (V): N 119.783 119.783 119.055 0.728 RESID 212 (V): HA 3.487 3.487 3.497 -0.010 RESID 212 (V): CA 66.576 66.576 66.318 0.258 RESID 212 (V): CB 31.575 31.575 31.736 -0.161 RESID 212 (V): H 8.008 8.008 8.047 -0.039 RESID 213 (I): N 124.428 124.428 117.131 7.297 RESID 213 (I): HA 3.559 3.559 3.710 -0.151 RESID 213 (I): CA 65.526 65.526 64.374 1.152 RESID 213 (I): CB 37.902 37.902 37.898 0.004 RESID 213 (I): H 8.576 8.576 8.241 0.335 RESID 214 (N): N 116.563 116.563 116.175 0.388 RESID 214 (N): HA 4.565 4.565 4.621 -0.056 RESID 214 (N): CA 54.579 54.579 54.916 -0.337 RESID 214 (N): CB 40.340 40.340 40.382 -0.042 RESID 214 (N): H 7.714 7.714 7.977 -0.263 RESID 215 (G): N 107.004 107.004 106.138 0.866 RESID 215 (G): CA 45.683 45.683 45.084 0.599 RESID 215 (G): H 7.861 7.861 8.337 -0.476 RESID 216 (D): N 125.780 125.780 124.564 1.216 RESID 216 (D): HA 5.019 5.019 4.584 0.435 RESID 216 (D): CA 53.643 53.643 55.027 -1.384 RESID 216 (D): CB 41.561 41.561 40.048 1.513 RESID 216 (D): H 8.560 8.560 7.832 0.728 RESID 217 (R): N 115.297 115.297 120.703 -5.406 RESID 217 (R): HA 3.711 3.711 3.130 0.581 RESID 217 (R): CA 54.520 54.520 55.062 -0.542 RESID 217 (R): CB 32.116 32.116 30.838 1.278 RESID 217 (R): H 7.984 7.984 7.279 0.705 RESID 218 (W): N 119.754 119.754 119.860 -0.106 RESID 218 (W): HA 4.120 4.120 4.235 -0.115 RESID 218 (W): CA 58.387 58.387 57.444 0.943 RESID 218 (W): CB 28.372 28.372 28.033 0.339 RESID 218 (W): H 7.368 7.368 7.224 0.144 RESID 219 (F): HA 3.919 3.919 4.561 -0.642 RESID 219 (F): CA 55.315 55.315 56.172 -0.857 RESID 219 (F): CB 37.277 37.277 37.474 -0.197 RESID 220 (L): N 122.632 122.632 122.663 -0.031 RESID 220 (L): HA 3.931 3.931 4.110 -0.179 RESID 220 (L): CA 55.315 55.315 54.505 0.810 RESID 220 (L): CB 40.790 40.790 39.550 1.240 RESID 220 (L): H 6.447 6.447 7.366 -0.919 RESID 221 (N): N 119.503 119.503 119.372 0.131 RESID 221 (N): HA 4.709 4.709 4.352 0.357 RESID 221 (N): CA 52.026 52.026 53.088 -1.062 RESID 221 (N): CB 40.598 40.598 38.210 2.388 RESID 221 (N): H 8.105 8.105 8.289 -0.184 RESID 222 (R): N 116.408 116.408 112.209 4.199 RESID 222 (R): HA 4.293 4.293 3.983 0.310 RESID 222 (R): CA 55.600 55.600 56.983 -1.383 RESID 222 (R): CB 28.997 28.997 27.152 1.845 RESID 222 (R): H 8.099 8.099 7.928 0.171 RESID 223 (F): N 120.398 120.398 119.228 1.170 RESID 223 (F): HA 4.813 4.813 4.588 0.225 RESID 223 (F): CA 56.081 56.081 56.758 -0.677 RESID 223 (F): CB 40.085 40.085 39.445 0.640 RESID 223 (F): H 7.842 7.842 7.586 0.256 RESID 224 (T): N 112.040 112.040 111.929 0.111 RESID 224 (T): HA 4.653 4.653 4.711 -0.058 RESID 224 (T): CA 60.708 60.708 60.413 0.295 RESID 224 (T): CB 71.000 71.000 70.430 0.570 RESID 224 (T): H 8.231 8.231 8.383 -0.152 RESID 225 (T): N 116.627 116.627 114.093 2.534 RESID 225 (T): HA 4.925 4.925 4.604 0.321 RESID 225 (T): CA 59.677 59.677 60.493 -0.816 RESID 225 (T): CB 69.989 69.989 71.078 -1.089 RESID 225 (T): H 8.107 8.107 8.027 0.080 RESID 226 (T): N 111.263 111.263 116.300 -5.037 RESID 226 (T): HA 4.727 4.727 4.441 0.286 RESID 226 (T): CA 59.740 59.740 61.281 -1.541 RESID 226 (T): CB 72.052 72.052 70.063 1.989 RESID 226 (T): H 8.481 8.481 8.271 0.210 RESID 227 (L): N 123.989 123.989 124.479 -0.490 RESID 227 (L): HA 3.986 3.986 4.145 -0.159 RESID 227 (L): CA 58.903 58.903 58.262 0.641 RESID 227 (L): CB 41.561 41.561 42.050 -0.489 RESID 227 (L): H 9.259 9.259 8.784 0.475 RESID 228 (N): N 115.183 115.183 117.098 -1.915 RESID 228 (N): HA 4.435 4.435 4.394 0.041 RESID 228 (N): CA 56.961 56.961 57.345 -0.384 RESID 228 (N): CB 38.497 38.497 38.143 0.354 RESID 228 (N): H 8.598 8.598 8.493 0.105 RESID 229 (D): N 118.746 118.746 120.280 -1.534 RESID 229 (D): HA 4.367 4.367 4.422 -0.055 RESID 229 (D): CA 57.387 57.387 57.266 0.121 RESID 229 (D): CB 40.625 40.625 40.929 -0.304 RESID 229 (D): H 7.847 7.847 7.932 -0.085 RESID 230 (F): N 120.193 120.193 120.880 -0.687 RESID 230 (F): HA 3.808 3.808 4.080 -0.272 RESID 230 (F): CA 62.747 62.747 61.763 0.984 RESID 230 (F): CB 38.753 38.753 39.159 -0.406 RESID 230 (F): H 8.547 8.547 8.354 0.193 RESID 231 (N): N 118.852 118.852 118.406 0.446 RESID 231 (N): HA 4.472 4.472 4.207 0.265 RESID 231 (N): CA 55.344 55.344 56.111 -0.767 RESID 231 (N): CB 37.391 37.391 38.043 -0.652 RESID 231 (N): H 8.727 8.727 8.518 0.209 RESID 232 (L): N 120.221 120.221 120.658 -0.437 RESID 232 (L): HA 4.065 4.065 3.934 0.131 RESID 232 (L): CA 58.152 58.152 58.311 -0.159 RESID 232 (L): CB 42.071 42.071 41.851 0.220 RESID 232 (L): H 7.516 7.516 8.333 -0.817 RESID 233 (V): N 119.649 119.649 118.252 1.397 RESID 233 (V): HA 3.604 3.604 3.539 0.065 RESID 233 (V): CA 65.864 65.864 66.145 -0.281 RESID 233 (V): CB 31.575 31.575 31.156 0.419 RESID 233 (V): H 6.987 6.987 7.924 -0.937 RESID 234 (A): N 122.056 122.056 122.150 -0.094 RESID 234 (A): HA 3.451 3.451 3.830 -0.379 RESID 234 (A): CA 55.741 55.741 55.005 0.736 RESID 234 (A): CB 16.971 16.971 18.103 -1.132 RESID 234 (A): H 8.480 8.480 8.120 0.360 RESID 235 (M): N 114.180 114.180 118.149 -3.969 RESID 235 (M): HA 4.272 4.272 4.219 0.053 RESID 235 (M): CA 59.003 59.003 58.814 0.189 RESID 235 (M): CB 32.967 32.967 32.526 0.441 RESID 235 (M): H 7.950 7.950 8.323 -0.373 RESID 236 (K): N 120.217 120.217 120.549 -0.332 RESID 236 (K): HA 3.945 3.945 3.825 0.120 RESID 236 (K): CA 58.378 58.378 58.691 -0.313 RESID 236 (K): CB 31.833 31.833 32.276 -0.443 RESID 236 (K): H 7.378 7.378 8.112 -0.734 RESID 237 (Y): N 115.853 115.853 114.527 1.326 RESID 237 (Y): HA 4.462 4.462 4.673 -0.211 RESID 237 (Y): CA 58.293 58.293 56.958 1.335 RESID 237 (Y): CB 38.668 38.668 37.995 0.673 RESID 237 (Y): H 7.392 7.392 7.363 0.029 RESID 238 (N): N 115.965 115.965 116.261 -0.296 RESID 238 (N): HA 4.403 4.403 4.377 0.026 RESID 238 (N): CA 54.834 54.834 54.393 0.441 RESID 238 (N): CB 36.881 36.881 37.459 -0.578 RESID 238 (N): H 7.914 7.914 7.735 0.179 RESID 239 (Y): N 120.379 120.379 117.513 2.866 RESID 239 (Y): HA 4.675 4.675 4.838 -0.163 RESID 239 (Y): CA 57.387 57.387 57.283 0.104 RESID 239 (Y): CB 37.788 37.788 39.469 -1.681 RESID 239 (Y): H 8.341 8.341 8.336 0.005 RESID 240 (E): N 122.559 122.559 122.201 0.358 RESID 240 (E): HA 4.317 4.317 4.371 -0.054 RESID 240 (E): CA 54.579 54.579 55.732 -1.153 RESID 240 (E): CB 30.802 30.802 29.879 0.923 RESID 240 (E): H 8.114 8.114 8.823 -0.709 RESID 241 (P): HA 4.314 4.314 4.410 -0.096 RESID 241 (P): CA 62.973 62.973 62.649 0.324 RESID 241 (P): CB 31.917 31.917 32.527 -0.610 RESID 242 (L): N 124.468 124.468 120.765 3.703 RESID 242 (L): HA 5.200 5.200 4.689 0.511 RESID 242 (L): CA 53.747 53.747 53.768 -0.021 RESID 242 (L): CB 45.560 45.560 46.528 -0.968 RESID 242 (L): H 9.650 9.650 9.121 0.529 RESID 243 (T): N 116.700 116.700 113.111 3.589 RESID 243 (T): HA 4.664 4.664 4.822 -0.158 RESID 243 (T): CA 59.429 59.429 59.927 -0.498 RESID 243 (T): CB 71.851 71.851 72.002 -0.151 RESID 243 (T): H 9.279 9.279 8.652 0.627 RESID 244 (Q): N 119.764 119.764 121.238 -1.474 RESID 244 (Q): HA 3.827 3.827 4.056 -0.229 RESID 244 (Q): CA 58.130 58.130 59.584 -1.454 RESID 244 (Q): CB 27.777 27.777 28.233 -0.456 RESID 244 (Q): H 8.959 8.959 8.984 -0.025 RESID 245 (D): N 117.059 117.059 119.073 -2.014 RESID 245 (D): HA 4.325 4.325 4.378 -0.053 RESID 245 (D): CA 57.301 57.301 57.005 0.296 RESID 245 (D): CB 40.029 40.029 40.629 -0.600 RESID 245 (D): H 7.838 7.838 8.709 -0.871 RESID 246 (H): N 119.076 119.076 118.906 0.170 RESID 246 (H): HA 4.296 4.296 4.357 -0.061 RESID 246 (H): CA 58.645 58.645 59.371 -0.726 RESID 246 (H): CB 32.864 32.864 30.087 2.777 RESID 246 (H): H 7.333 7.333 7.591 -0.258 RESID 247 (V): N 118.215 118.215 119.798 -1.583 RESID 247 (V): HA 3.400 3.400 3.609 -0.209 RESID 247 (V): CA 67.257 67.257 66.655 0.602 RESID 247 (V): CB 31.010 31.010 31.814 -0.804 RESID 247 (V): H 7.565 7.565 8.494 -0.929 RESID 248 (D): N 119.651 119.651 119.560 0.091 RESID 248 (D): HA 4.358 4.358 4.370 -0.012 RESID 248 (D): CA 57.557 57.557 57.393 0.164 RESID 248 (D): CB 40.027 40.027 40.890 -0.863 RESID 248 (D): H 8.142 8.142 8.159 -0.017 RESID 249 (I): N 123.545 123.545 119.314 4.231 RESID 249 (I): HA 3.756 3.756 3.766 -0.010 RESID 249 (I): CA 64.832 64.832 63.837 0.996 RESID 249 (I): CB 37.817 37.817 37.907 -0.090 RESID 249 (I): H 8.017 8.017 7.374 0.643 RESID 250 (L): N 117.125 117.125 118.296 -1.171 RESID 250 (L): HA 4.094 4.094 4.208 -0.114 RESID 250 (L): CA 55.004 55.004 55.795 -0.791 RESID 250 (L): CB 42.662 42.662 41.156 1.506 RESID 250 (L): H 7.217 7.217 7.749 -0.532 RESID 251 (G): N 108.388 108.388 108.741 -0.353 RESID 251 (G): CA 48.708 48.708 48.421 0.287 RESID 251 (G): H 7.794 7.794 8.208 -0.414 RESID 252 (P): HA 4.243 4.243 3.576 0.667 RESID 252 (P): CA 66.036 66.036 64.985 1.051 RESID 252 (P): CB 32.172 32.172 30.919 1.253 RESID 253 (L): N 117.852 117.852 116.185 1.667 RESID 253 (L): HA 3.866 3.866 4.028 -0.162 RESID 253 (L): CA 57.301 57.301 56.622 0.679 RESID 253 (L): CB 40.539 40.539 41.658 -1.119 RESID 253 (L): H 7.344 7.344 7.695 -0.351 RESID 254 (S): N 117.191 117.191 115.570 1.621 RESID 254 (S): HA 4.154 4.154 3.982 0.172 RESID 254 (S): CA 60.705 60.705 60.774 -0.069 RESID 254 (S): CB 63.286 63.286 63.155 0.131 RESID 254 (S): H 7.883 7.883 7.832 0.051 RESID 255 (A): N 123.895 123.895 123.747 0.148 RESID 255 (A): HA 4.078 4.078 4.158 -0.080 RESID 255 (A): CA 54.749 54.749 54.651 0.098 RESID 255 (A): CB 17.992 17.992 18.277 -0.285 RESID 255 (A): H 8.592 8.592 7.926 0.666 RESID 256 (Q): N 116.528 116.528 114.641 1.887 RESID 256 (Q): HA 4.011 4.011 4.215 -0.204 RESID 256 (Q): CA 58.634 58.634 57.561 1.073 RESID 256 (Q): CB 28.939 28.939 28.946 -0.007 RESID 256 (Q): H 7.744 7.744 7.952 -0.208 RESID 257 (T): N 103.056 103.056 105.717 -2.661 RESID 257 (T): HA 4.277 4.277 4.572 -0.295 RESID 257 (T): CA 62.236 62.236 61.752 0.485 RESID 257 (T): CB 72.277 72.277 72.004 0.273 RESID 257 (T): H 7.401 7.401 7.601 -0.200 RESID 258 (G): N 111.697 111.697 111.821 -0.124 RESID 258 (G): CA 45.900 45.900 45.868 0.032 RESID 258 (G): H 8.113 8.113 8.576 -0.463 RESID 259 (I): N 120.078 120.078 124.097 -4.019 RESID 259 (I): HA 4.451 4.451 4.219 0.232 RESID 259 (I): CA 58.903 58.903 59.057 -0.154 RESID 259 (I): CB 38.497 38.497 36.120 2.377 RESID 259 (I): H 7.598 7.598 7.698 -0.100 RESID 260 (A): N 107.454 107.454 131.769 -24.315 RESID 260 (A): HA 4.178 4.178 4.291 -0.113 RESID 260 (A): CA 52.622 52.622 52.612 0.010 RESID 260 (A): CB 18.417 18.417 19.509 -1.092 RESID 260 (A): H 9.477 9.477 8.508 0.969 RESID 261 (V): N 124.569 124.569 122.420 2.149 RESID 261 (V): HA 4.095 4.095 3.904 0.191 RESID 261 (V): CA 66.637 66.637 65.446 1.191 RESID 261 (V): CB 31.575 31.575 31.651 -0.076 RESID 261 (V): H 8.927 8.927 8.742 0.185 RESID 262 (L): N 117.285 117.285 118.738 -1.453 RESID 262 (L): HA 3.827 3.827 3.956 -0.129 RESID 262 (L): CA 58.067 58.067 57.469 0.598 RESID 262 (L): CB 39.774 39.774 40.901 -1.127 RESID 262 (L): H 8.949 8.949 8.069 0.880 RESID 263 (D): N 120.854 120.854 121.760 -0.906 RESID 263 (D): HA 4.639 4.639 4.667 -0.028 RESID 263 (D): CA 57.131 57.131 56.996 0.135 RESID 263 (D): CB 39.178 39.178 41.132 -1.954 RESID 263 (D): H 7.011 7.011 7.777 -0.766 RESID 264 (M): N 124.661 124.661 120.352 4.309 RESID 264 (M): HA 4.343 4.343 4.092 0.251 RESID 264 (M): CA 57.131 57.131 57.780 -0.649 RESID 264 (M): CB 31.172 31.172 31.887 -0.715 RESID 264 (M): H 8.025 8.025 8.078 -0.053 RESID 265 (C): N 117.740 117.740 118.517 -0.777 RESID 265 (C): HA 3.534 3.534 3.740 -0.206 RESID 265 (C): CA 64.317 64.317 63.394 0.923 RESID 265 (C): CB 25.564 25.564 25.991 -0.427 RESID 265 (C): H 8.703 8.703 8.490 0.213 RESID 266 (A): N 123.346 123.346 122.038 1.308 RESID 266 (A): HA 3.884 3.884 4.098 -0.214 RESID 266 (A): CA 55.174 55.174 54.923 0.251 RESID 266 (A): CB 17.911 17.911 18.056 -0.145 RESID 266 (A): H 7.745 7.745 8.085 -0.340 RESID 267 (A): N 122.668 122.668 122.653 0.015 RESID 267 (A): HA 4.236 4.236 4.167 0.069 RESID 267 (A): CA 54.778 54.778 54.912 -0.134 RESID 267 (A): CB 18.247 18.247 18.640 -0.393 RESID 267 (A): H 7.513 7.513 8.280 -0.767 RESID 268 (L): N 119.844 119.844 120.461 -0.617 RESID 268 (L): HA 3.924 3.924 3.952 -0.028 RESID 268 (L): CA 57.613 57.613 57.581 0.032 RESID 268 (L): CB 40.681 40.681 41.406 -0.724 RESID 268 (L): H 8.304 8.304 8.421 -0.117 RESID 269 (K): N 119.140 119.140 118.469 0.671 RESID 269 (K): HA 3.629 3.629 3.998 -0.369 RESID 269 (K): CA 60.279 60.279 59.642 0.637 RESID 269 (K): CB 33.052 33.052 32.478 0.574 RESID 269 (K): H 8.881 8.881 8.545 0.336 RESID 270 (E): N 116.647 116.647 117.518 -0.871 RESID 270 (E): HA 4.085 4.085 4.327 -0.242 RESID 270 (E): CA 58.903 58.903 57.885 1.018 RESID 270 (E): CB 29.223 29.223 30.210 -0.987 RESID 270 (E): H 7.107 7.107 7.651 -0.544 RESID 271 (L): N 120.657 120.657 121.794 -1.137 RESID 271 (L): HA 3.992 3.992 3.962 0.030 RESID 271 (L): CA 57.872 57.872 58.191 -0.319 RESID 271 (L): CB 42.326 42.326 41.670 0.656 RESID 271 (L): H 7.757 7.757 8.560 -0.803 RESID 272 (L): N 119.651 119.651 116.631 3.020 RESID 272 (L): HA 3.535 3.535 3.734 -0.199 RESID 272 (L): CA 57.356 57.356 56.917 0.439 RESID 272 (L): CB 40.880 40.880 41.631 -0.751 RESID 272 (L): H 8.336 8.336 8.291 0.045 RESID 273 (Q): N 113.087 113.087 114.967 -1.880 RESID 273 (Q): HA 4.099 4.099 4.214 -0.115 RESID 273 (Q): CA 58.387 58.387 56.594 1.793 RESID 273 (Q): CB 30.159 30.159 31.783 -1.624 RESID 273 (Q): H 7.422 7.422 7.777 -0.355 RESID 274 (N): N 113.925 113.925 115.237 -1.312 RESID 274 (N): HA 4.921 4.921 4.961 -0.040 RESID 274 (N): CA 53.747 53.747 54.124 -0.377 RESID 274 (N): CB 40.625 40.625 41.438 -0.813 RESID 274 (N): H 8.388 8.388 8.539 -0.151 RESID 275 (G): N 109.040 109.040 109.246 -0.206 RESID 275 (G): CA 44.709 44.709 46.457 -1.748 RESID 275 (G): H 7.698 7.698 8.428 -0.730 RESID 276 (M): N 115.183 115.183 117.461 -2.278 RESID 276 (M): HA 4.434 4.434 4.833 -0.399 RESID 276 (M): CA 56.791 56.791 54.018 2.773 RESID 276 (M): CB 33.637 33.637 32.763 0.874 RESID 276 (M): H 8.599 8.599 7.647 0.952 RESID 277 (N): N 118.020 118.020 119.997 -1.977 RESID 277 (N): HA 4.301 4.301 4.700 -0.399 RESID 277 (N): CA 53.983 53.983 54.304 -0.321 RESID 277 (N): CB 37.987 37.987 38.761 -0.774 RESID 277 (N): H 9.033 9.033 7.896 1.137 RESID 278 (G): N 104.906 104.906 105.972 -1.066 RESID 278 (G): CA 45.645 45.645 45.350 0.295 RESID 278 (G): H 8.538 8.538 8.213 0.325 RESID 279 (R): N 120.056 120.056 120.210 -0.154 RESID 279 (R): HA 4.237 4.237 4.701 -0.464 RESID 279 (R): CA 55.344 55.344 53.712 1.633 RESID 279 (R): CB 31.491 31.491 33.338 -1.847 RESID 279 (R): H 7.257 7.257 8.035 -0.778 RESID 280 (T): N 106.223 106.223 112.169 -5.946 RESID 280 (T): HA 5.028 5.028 5.363 -0.335 RESID 280 (T): CA 59.684 59.684 61.217 -1.533 RESID 280 (T): CB 72.787 72.787 71.407 1.380 RESID 280 (T): H 7.726 7.726 8.223 -0.497 RESID 281 (I): N 121.214 121.214 121.717 -0.503 RESID 281 (I): HA 4.301 4.301 4.849 -0.548 RESID 281 (I): CA 62.066 62.066 60.709 1.357 RESID 281 (I): CB 40.539 40.539 41.671 -1.132 RESID 281 (I): H 8.761 8.761 8.895 -0.134 RESID 282 (L): N 128.347 128.347 125.388 2.959 RESID 282 (L): HA 3.850 3.850 4.005 -0.155 RESID 282 (L): CA 55.344 55.344 55.924 -0.580 RESID 282 (L): CB 40.539 40.539 39.907 0.632 RESID 282 (L): H 9.905 9.905 9.701 0.204 RESID 283 (G): N 103.322 103.322 103.788 -0.466 RESID 283 (G): CA 45.645 45.645 44.850 0.795 RESID 283 (G): H 8.937 8.937 8.577 0.360 RESID 284 (S): N 116.619 116.619 115.687 0.932 RESID 284 (S): HA 4.950 4.950 4.986 -0.036 RESID 284 (S): CA 56.961 56.961 56.000 0.961 RESID 284 (S): CB 65.044 65.044 64.892 0.152 RESID 284 (S): H 8.612 8.612 8.010 0.602 RESID 285 (T): N 114.513 114.513 117.744 -3.231 RESID 285 (T): HA 4.598 4.598 4.636 -0.038 RESID 285 (T): CA 61.739 61.739 62.162 -0.423 RESID 285 (T): CB 69.214 69.214 68.701 0.513 RESID 285 (T): H 8.601 8.601 8.685 -0.084 RESID 286 (I): N 117.511 117.511 115.889 1.622 RESID 286 (I): HA 4.496 4.496 4.659 -0.163 RESID 286 (I): CA 59.173 59.173 59.096 0.077 RESID 286 (I): CB 41.887 41.887 40.839 1.048 RESID 286 (I): H 7.931 7.931 7.331 0.600 RESID 287 (L): N 121.101 121.101 117.212 3.889 RESID 287 (L): HA 4.157 4.157 4.139 0.018 RESID 287 (L): CA 54.520 54.520 53.343 1.177 RESID 287 (L): CB 40.083 40.083 43.627 -3.544 RESID 287 (L): H 8.025 8.025 8.217 -0.192 RESID 288 (E): HA 3.720 3.720 4.172 -0.452 RESID 288 (E): CA 55.770 55.770 54.213 1.557 RESID 288 (E): CB 29.904 29.904 32.771 -2.867 RESID 289 (D): N 121.287 121.287 119.156 2.131 RESID 289 (D): HA 4.513 4.513 4.684 -0.171 RESID 289 (D): CA 52.281 52.281 53.991 -1.710 RESID 289 (D): CB 42.922 42.922 41.443 1.479 RESID 289 (D): H 8.014 8.014 8.490 -0.476 RESID 290 (E): N 118.245 118.245 119.216 -0.971 RESID 290 (E): HA 3.904 3.904 4.189 -0.285 RESID 290 (E): CA 57.614 57.614 57.742 -0.129 RESID 290 (E): CB 30.499 30.499 29.765 0.734 RESID 290 (E): H 7.432 7.432 8.564 -1.132 RESID 291 (F): N 120.606 120.606 120.915 -0.309 RESID 291 (F): HA 4.838 4.838 4.648 0.190 RESID 291 (F): CA 56.536 56.536 57.456 -0.920 RESID 291 (F): CB 39.774 39.774 39.630 0.144 RESID 291 (F): H 8.835 8.835 7.970 0.865 RESID 292 (T): N 111.349 111.349 115.979 -4.630 RESID 292 (T): HA 4.670 4.670 4.480 0.190 RESID 292 (T): CA 59.344 59.344 60.004 -0.660 RESID 292 (T): CB 69.299 69.299 68.879 0.420 RESID 292 (T): H 8.757 8.757 8.429 0.328 RESID 293 (P): HA 3.988 3.988 4.508 -0.520 RESID 293 (P): CA 65.606 65.606 64.469 1.137 RESID 293 (P): CB 31.321 31.321 32.334 -1.013 RESID 294 (F): N 114.627 114.627 120.520 -5.893 RESID 294 (F): HA 4.201 4.201 4.512 -0.311 RESID 294 (F): CA 59.676 59.676 58.108 1.569 RESID 294 (F): CB 38.582 38.582 40.489 -1.907 RESID 294 (F): H 7.310 7.310 7.789 -0.479 RESID 295 (D): N 120.210 120.210 119.189 1.021 RESID 295 (D): HA 4.404 4.404 3.970 0.434 RESID 295 (D): CA 57.098 57.098 56.239 0.859 RESID 295 (D): CB 41.475 41.475 39.158 2.317 RESID 295 (D): H 7.837 7.837 7.960 -0.123 RESID 296 (V): N 119.070 119.070 119.906 -0.836 RESID 296 (V): HA 3.602 3.602 3.801 -0.199 RESID 296 (V): CA 66.491 66.491 64.828 1.663 RESID 296 (V): CB 31.605 31.605 32.243 -0.638 RESID 296 (V): H 7.945 7.945 7.947 -0.002 RESID 297 (V): N 119.540 119.540 107.866 11.674 RESID 297 (V): HA 3.601 3.601 4.345 -0.744 RESID 297 (V): CA 66.379 66.379 60.397 5.982 RESID 297 (V): CB 31.605 31.605 31.985 -0.380 RESID 297 (V): H 8.109 8.109 7.359 0.750 RESID 298 (R): N 119.680 119.680 122.679 -2.999 RESID 298 (R): HA 4.010 4.010 3.741 0.269 RESID 298 (R): CA 58.634 58.634 60.112 -1.478 RESID 298 (R): CB 30.028 30.028 29.692 0.336 RESID 298 (R): H 7.710 7.710 7.676 0.034 RESID 299 (Q): N 117.786 117.786 116.832 0.954 RESID 299 (Q): HA 4.158 4.158 4.153 0.005 RESID 299 (Q): CA 57.557 57.557 58.034 -0.477 RESID 299 (Q): CB 29.308 29.308 27.797 1.511 RESID 299 (Q): H 8.033 8.033 8.535 -0.502 RESID 300 (C): N 115.786 115.786 117.632 -1.846 RESID 300 (C): HA 4.470 4.470 4.394 0.076 RESID 300 (C): CA 59.934 59.934 59.856 0.078 RESID 300 (C): CB 28.293 28.293 28.598 -0.305 RESID 300 (C): H 8.071 8.071 7.755 0.316 RESID 301 (S): N 116.258 116.258 112.922 3.336 RESID 301 (S): HA 4.407 4.407 4.464 -0.057 RESID 301 (S): CA 59.485 59.485 60.054 -0.569 RESID 301 (S): CB 63.286 63.286 64.328 -1.042 RESID 301 (S): H 7.883 7.883 8.412 -0.529 RESID 302 (G): N 110.709 110.709 106.926 3.783 RESID 302 (G): CA 45.239 45.239 44.999 0.240 RESID 302 (G): H 8.355 8.355 7.961 0.394 RESID 303 (V): N 119.189 119.189 118.077 1.112 RESID 303 (V): HA 4.057 4.057 3.513 0.544 RESID 303 (V): CA 62.236 62.236 65.310 -3.074 RESID 303 (V): CB 32.626 32.626 30.230 2.396 RESID 303 (V): H 7.710 7.710 8.578 -0.868 RESID 304 (T): N 118.009 118.009 115.573 2.436 RESID 304 (T): HA 4.279 4.279 3.959 0.320 RESID 304 (T): CA 61.556 61.556 65.288 -3.732 RESID 304 (T): CB 69.894 69.894 68.555 1.339 RESID 304 (T): H 8.109 8.109 7.681 0.428 RESID 305 (F): N 123.287 123.287 119.504 3.783 RESID 305 (F): HA 4.605 4.605 4.447 0.158 RESID 305 (F): CA 57.727 57.727 59.644 -1.917 RESID 305 (F): CB 39.859 39.859 39.194 0.665 RESID 305 (F): H 8.298 8.298 7.839 0.459 N HA C CA CB H RESID 189 (Q): 2.082 0.119 ----- -1.542 -0.114 0.040 RESID 190 (T): 7.585 -0.238 ----- 0.575 -0.910 0.256 RESID 191 (A): 0.163 -0.003 ----- -0.390 -0.087 0.192 RESID 192 (Q): -1.382 -0.226 ----- 0.811 -0.998 0.258 RESID 193 (A): 2.296 -0.030 ----- -0.472 0.563 -0.326 RESID 194 (A): 5.577 -0.320 ----- 0.890 -1.423 0.911 RESID 195 (G): -1.181 ----- ----- -0.565 ----- -0.763 RESID 196 (T): -0.588 0.343 ----- -2.269 2.622 -0.280 RESID 197 (D): 5.195 -0.057 ----- 1.083 -0.024 -0.139 RESID 198 (T): 1.726 0.087 ----- -1.137 1.058 0.551 RESID 199 (T): 2.430 -0.187 ----- -0.699 0.186 0.192 RESID 200 (I): -2.065 -0.387 ----- -0.585 0.028 0.121 RESID 201 (T): 7.111 -0.567 ----- -0.413 -1.386 -0.412 RESID 202 (L): -1.334 -0.396 ----- -0.315 1.451 0.264 RESID 203 (N): -0.056 -0.251 ----- -1.032 -1.063 -1.122 RESID 204 (V): 0.621 0.229 ----- -0.479 -0.318 -0.264 RESID 205 (L): -2.686 0.054 ----- 0.136 1.699 -0.010 RESID 206 (A): -1.666 -0.240 ----- 0.826 -0.519 -0.043 RESID 207 (W): 0.389 0.175 ----- -0.265 -0.513 0.063 RESID 208 (L): ----- 0.036 ----- -0.103 -0.378 -0.059 RESID 209 (Y): -1.103 -0.121 ----- 2.745 1.372 0.008 RESID 210 (A): 1.325 -0.031 ----- 0.115 -0.438 0.307 RESID 211 (A): 2.338 0.082 ----- 0.760 0.005 0.813 RESID 212 (V): 0.728 -0.010 ----- 0.258 -0.161 -0.039 RESID 213 (I): 7.297 -0.151 ----- 1.152 0.004 0.335 RESID 214 (N): 0.388 -0.056 ----- -0.337 -0.042 -0.263 RESID 215 (G): 0.866 ----- ----- 0.599 ----- -0.476 RESID 216 (D): 1.216 0.435 ----- -1.384 1.513 0.728 RESID 217 (R): -5.406 0.581 ----- -0.542 1.278 0.705 RESID 218 (W): -0.106 -0.115 ----- 0.943 0.339 0.144 RESID 219 (F): ----- -0.642 ----- -0.857 -0.197 ----- RESID 220 (L): -0.031 -0.179 ----- 0.810 1.240 -0.919 RESID 221 (N): 0.131 0.357 ----- -1.062 2.388 -0.184 RESID 222 (R): 4.199 0.310 ----- -1.383 1.845 0.171 RESID 223 (F): 1.170 0.225 ----- -0.677 0.640 0.256 RESID 224 (T): 0.111 -0.058 ----- 0.295 0.570 -0.152 RESID 225 (T): 2.534 0.321 ----- -0.816 -1.089 0.080 RESID 226 (T): -5.037 0.286 ----- -1.541 1.989 0.210 RESID 227 (L): -0.490 -0.159 ----- 0.641 -0.489 0.475 RESID 228 (N): -1.915 0.041 ----- -0.384 0.354 0.105 RESID 229 (D): -1.534 -0.055 ----- 0.121 -0.304 -0.085 RESID 230 (F): -0.687 -0.272 ----- 0.984 -0.406 0.193 RESID 231 (N): 0.446 0.265 ----- -0.767 -0.652 0.209 RESID 232 (L): -0.437 0.131 ----- -0.159 0.220 -0.817 RESID 233 (V): 1.397 0.065 ----- -0.281 0.419 -0.937 RESID 234 (A): -0.094 -0.379 ----- 0.736 -1.132 0.360 RESID 235 (M): -3.969 0.053 ----- 0.189 0.441 -0.373 RESID 236 (K): -0.332 0.120 ----- -0.313 -0.443 -0.734 RESID 237 (Y): 1.326 -0.211 ----- 1.335 0.673 0.029 RESID 238 (N): -0.296 0.026 ----- 0.441 -0.578 0.179 RESID 239 (Y): 2.866 -0.163 ----- 0.104 -1.681 0.005 RESID 240 (E): 0.358 -0.054 ----- -1.153 0.923 -0.709 RESID 241 (P): ----- -0.096 ----- 0.324 -0.610 ----- RESID 242 (L): 3.703 0.511 ----- -0.021 -0.968 0.529 RESID 243 (T): 3.589 -0.158 ----- -0.498 -0.151 0.627 RESID 244 (Q): -1.474 -0.229 ----- -1.454 -0.456 -0.025 RESID 245 (D): -2.014 -0.053 ----- 0.296 -0.600 -0.871 RESID 246 (H): 0.170 -0.061 ----- -0.726 2.777 -0.258 RESID 247 (V): -1.583 -0.209 ----- 0.602 -0.804 -0.929 RESID 248 (D): 0.091 -0.012 ----- 0.164 -0.863 -0.017 RESID 249 (I): 4.231 -0.010 ----- 0.996 -0.090 0.643 RESID 250 (L): -1.171 -0.114 ----- -0.791 1.506 -0.532 RESID 251 (G): -0.353 ----- ----- 0.287 ----- -0.414 RESID 252 (P): ----- 0.667 ----- 1.051 1.253 ----- RESID 253 (L): 1.667 -0.162 ----- 0.679 -1.119 -0.351 RESID 254 (S): 1.621 0.172 ----- -0.069 0.131 0.051 RESID 255 (A): 0.148 -0.080 ----- 0.098 -0.285 0.666 RESID 256 (Q): 1.887 -0.204 ----- 1.073 -0.007 -0.208 RESID 257 (T): -2.661 -0.295 ----- 0.485 0.273 -0.200 RESID 258 (G): -0.124 ----- ----- 0.032 ----- -0.463 RESID 259 (I): -4.019 0.232 ----- -0.154 2.377 -0.100 RESID 260 (A): -24.315 -0.113 ----- 0.010 -1.092 0.969 RESID 261 (V): 2.149 0.191 ----- 1.191 -0.076 0.185 RESID 262 (L): -1.453 -0.129 ----- 0.598 -1.127 0.880 RESID 263 (D): -0.906 -0.028 ----- 0.135 -1.954 -0.766 RESID 264 (M): 4.309 0.251 ----- -0.649 -0.715 -0.053 RESID 265 (C): -0.777 -0.206 ----- 0.923 -0.427 0.213 RESID 266 (A): 1.308 -0.214 ----- 0.251 -0.145 -0.340 RESID 267 (A): 0.015 0.069 ----- -0.134 -0.393 -0.767 RESID 268 (L): -0.617 -0.028 ----- 0.032 -0.724 -0.117 RESID 269 (K): 0.671 -0.369 ----- 0.637 0.574 0.336 RESID 270 (E): -0.871 -0.242 ----- 1.018 -0.987 -0.544 RESID 271 (L): -1.137 0.030 ----- -0.319 0.656 -0.803 RESID 272 (L): 3.020 -0.199 ----- 0.439 -0.751 0.045 RESID 273 (Q): -1.880 -0.115 ----- 1.793 -1.624 -0.355 RESID 274 (N): -1.312 -0.040 ----- -0.377 -0.813 -0.151 RESID 275 (G): -0.206 ----- ----- -1.748 ----- -0.730 RESID 276 (M): -2.278 -0.399 ----- 2.773 0.874 0.952 RESID 277 (N): -1.977 -0.399 ----- -0.321 -0.774 1.137 RESID 278 (G): -1.066 ----- ----- 0.295 ----- 0.325 RESID 279 (R): -0.154 -0.464 ----- 1.633 -1.847 -0.778 RESID 280 (T): -5.946 -0.335 ----- -1.533 1.380 -0.497 RESID 281 (I): -0.503 -0.548 ----- 1.357 -1.132 -0.134 RESID 282 (L): 2.959 -0.155 ----- -0.580 0.632 0.204 RESID 283 (G): -0.466 ----- ----- 0.795 ----- 0.360 RESID 284 (S): 0.932 -0.036 ----- 0.961 0.152 0.602 RESID 285 (T): -3.231 -0.038 ----- -0.423 0.513 -0.084 RESID 286 (I): 1.622 -0.163 ----- 0.077 1.048 0.600 RESID 287 (L): 3.889 0.018 ----- 1.177 -3.544 -0.192 RESID 288 (E): ----- -0.452 ----- 1.557 -2.867 ----- RESID 289 (D): 2.131 -0.171 ----- -1.710 1.479 -0.476 RESID 290 (E): -0.971 -0.285 ----- -0.129 0.734 -1.132 RESID 291 (F): -0.309 0.190 ----- -0.920 0.144 0.865 RESID 292 (T): -4.630 0.190 ----- -0.660 0.420 0.328 RESID 293 (P): ----- -0.520 ----- 1.137 -1.013 ----- RESID 294 (F): -5.893 -0.311 ----- 1.569 -1.907 -0.479 RESID 295 (D): 1.021 0.434 ----- 0.859 2.317 -0.123 RESID 296 (V): -0.836 -0.199 ----- 1.663 -0.638 -0.002 RESID 297 (V): 11.674 -0.744 ----- 5.982 -0.380 0.750 RESID 298 (R): -2.999 0.269 ----- -1.478 0.336 0.034 RESID 299 (Q): 0.954 0.005 ----- -0.477 1.511 -0.502 RESID 300 (C): -1.846 0.076 ----- 0.078 -0.305 0.316 RESID 301 (S): 3.336 -0.057 ----- -0.569 -1.042 -0.529 RESID 302 (G): 3.783 ----- ----- 0.240 ----- 0.394 RESID 303 (V): 1.112 0.544 ----- -3.074 2.396 -0.868 RESID 304 (T): 2.436 0.320 ----- -3.732 1.339 0.428 RESID 305 (F): 3.783 0.158 ----- -1.917 0.665 0.459 DATA CS_STAT_INFO N RMS: 3.606 ppm Count: 112 Average Difference: -0.158 +/- 3.619 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 125 Average Difference: 0.024 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.172 ppm Count: 118 Average Difference: -0.034 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 1.143 ppm Count: 110 Average Difference: -0.028 +/- 1.148 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 113 Average Difference: 0.027 +/- 0.503 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 188 (R): N 121.886 121.886 120.348 1.538 RESID 188 (R): HA 4.242 4.242 4.002 0.240 RESID 188 (R): CA 56.487 56.487 59.313 -2.826 RESID 188 (R): CB 30.857 30.857 30.057 0.800 RESID 188 (R): H 8.475 8.475 8.643 -0.168 RESID 189 (Q): N 121.336 121.336 117.114 4.222 RESID 189 (Q): HA 4.302 4.302 4.244 0.058 RESID 189 (Q): CA 56.366 56.366 57.686 -1.320 RESID 189 (Q): CB 29.254 29.254 28.373 0.881 RESID 189 (Q): H 8.553 8.553 8.525 0.028 RESID 190 (T): N 115.273 115.273 108.792 6.481 RESID 190 (T): HA 4.275 4.275 4.565 -0.290 RESID 190 (T): CA 62.066 62.066 61.437 0.629 RESID 190 (T): CB 69.894 69.894 69.616 0.278 RESID 190 (T): H 8.123 8.123 7.981 0.142 RESID 191 (A): N 126.029 126.029 123.358 2.671 RESID 191 (A): HA 4.247 4.247 4.591 -0.344 RESID 191 (A): CA 52.537 52.537 51.956 0.581 RESID 191 (A): CB 19.183 19.183 20.913 -1.730 RESID 191 (A): H 8.284 8.284 7.413 0.871 RESID 192 (Q): N 119.614 119.614 117.814 1.800 RESID 192 (Q): HA 4.217 4.217 4.617 -0.400 RESID 192 (Q): CA 55.685 55.685 54.865 0.820 RESID 192 (Q): CB 29.513 29.513 30.510 -0.997 RESID 192 (Q): H 8.287 8.287 8.298 -0.011 RESID 193 (A): N 125.571 125.571 124.334 1.237 RESID 193 (A): HA 4.246 4.246 4.081 0.165 RESID 193 (A): CA 52.537 52.537 54.474 -1.938 RESID 193 (A): CB 19.268 19.268 18.609 0.659 RESID 193 (A): H 8.271 8.271 8.659 -0.388 RESID 194 (A): N 123.461 123.461 121.551 1.910 RESID 194 (A): HA 4.250 4.250 4.138 0.112 RESID 194 (A): CA 52.593 52.593 53.929 -1.336 RESID 194 (A): CB 19.324 19.324 18.243 1.081 RESID 194 (A): H 8.275 8.275 8.314 -0.039 RESID 195 (G): N 108.312 108.312 105.179 3.133 RESID 195 (G): CA 45.219 45.219 45.828 -0.609 RESID 195 (G): H 8.328 8.328 8.009 0.319 RESID 196 (T): N 112.710 112.710 116.446 -3.736 RESID 196 (T): HA 4.334 4.334 4.532 -0.198 RESID 196 (T): CA 61.471 61.471 61.533 -0.062 RESID 196 (T): CB 69.894 69.894 69.070 0.824 RESID 196 (T): H 7.998 7.998 7.633 0.365 RESID 197 (D): N 122.862 122.862 122.338 0.524 RESID 197 (D): HA 4.609 4.609 4.438 0.171 RESID 197 (D): CA 54.262 54.262 53.736 0.527 RESID 197 (D): CB 41.135 41.135 38.957 2.178 RESID 197 (D): H 8.404 8.404 8.564 -0.160 RESID 198 (T): N 114.709 114.709 111.467 3.242 RESID 198 (T): HA 4.400 4.400 4.042 0.358 RESID 198 (T): CA 61.223 61.223 63.294 -2.071 RESID 198 (T): CB 70.490 70.490 68.287 2.203 RESID 198 (T): H 7.895 7.895 7.699 0.196 RESID 199 (T): N 122.785 122.785 115.842 6.943 RESID 199 (T): HA 3.961 3.961 4.678 -0.717 RESID 199 (T): CA 63.286 63.286 61.821 1.466 RESID 199 (T): CB 68.958 68.958 71.447 -2.489 RESID 199 (T): H 8.354 8.354 8.191 0.163 RESID 200 (I): N 127.902 127.902 129.102 -1.200 RESID 200 (I): HA 3.807 3.807 4.345 -0.538 RESID 200 (I): CA 60.965 60.965 61.504 -0.539 RESID 200 (I): CB 35.860 35.860 35.876 -0.016 RESID 200 (I): H 9.362 9.362 9.316 0.046 RESID 201 (T): N 130.379 130.379 123.318 7.061 RESID 201 (T): HA 3.521 3.521 4.092 -0.571 RESID 201 (T): CA 66.637 66.637 66.859 -0.222 RESID 201 (T): CB 67.411 67.411 68.741 -1.330 RESID 201 (T): H 7.834 7.834 8.166 -0.332 RESID 202 (L): N 120.049 120.049 121.294 -1.245 RESID 202 (L): HA 3.715 3.715 4.114 -0.399 RESID 202 (L): CA 58.387 58.387 58.600 -0.213 RESID 202 (L): CB 43.148 43.148 41.715 1.433 RESID 202 (L): H 8.913 8.913 8.488 0.425 RESID 203 (N): N 117.390 117.390 117.557 -0.167 RESID 203 (N): HA 4.594 4.594 4.865 -0.271 RESID 203 (N): CA 54.520 54.520 55.487 -0.967 RESID 203 (N): CB 37.246 37.246 38.135 -0.889 RESID 203 (N): H 6.926 6.926 8.035 -1.109 RESID 204 (V): N 123.434 123.434 122.574 0.860 RESID 204 (V): HA 4.242 4.242 4.187 0.055 RESID 204 (V): CA 66.236 66.236 66.378 -0.142 RESID 204 (V): CB 31.605 31.605 31.500 0.105 RESID 204 (V): H 7.660 7.660 7.995 -0.335 RESID 205 (L): N 117.301 117.301 120.391 -3.090 RESID 205 (L): HA 3.945 3.945 3.930 0.015 RESID 205 (L): CA 58.408 58.408 58.465 -0.057 RESID 205 (L): CB 42.918 42.918 41.060 1.858 RESID 205 (L): H 8.573 8.573 8.815 -0.242 RESID 206 (A): N 120.290 120.290 122.191 -1.901 RESID 206 (A): HA 4.012 4.012 4.194 -0.182 RESID 206 (A): CA 56.195 56.195 55.373 0.822 RESID 206 (A): CB 17.911 17.911 18.368 -0.457 RESID 206 (A): H 8.188 8.188 8.302 -0.114 RESID 207 (W): N 121.219 121.219 120.980 0.239 RESID 207 (W): HA 4.110 4.110 4.196 -0.086 RESID 207 (W): CA 61.224 61.224 62.382 -1.158 RESID 207 (W): CB 28.712 28.712 29.476 -0.764 RESID 207 (W): H 8.406 8.406 8.390 0.016 RESID 208 (L): HA 3.517 3.517 3.801 -0.284 RESID 208 (L): CA 57.897 57.897 58.014 -0.117 RESID 208 (L): CB 40.880 40.880 41.547 -0.667 RESID 208 (L): H 8.620 8.620 8.830 -0.210 RESID 209 (Y): N 117.656 117.656 119.393 -1.737 RESID 209 (Y): HA 3.956 3.956 4.073 -0.117 RESID 209 (Y): CA 64.704 64.704 61.803 2.901 RESID 209 (Y): CB 38.793 38.793 37.673 1.120 RESID 209 (Y): H 8.368 8.368 8.674 -0.306 RESID 210 (A): N 122.658 122.658 121.721 0.937 RESID 210 (A): HA 3.837 3.837 3.818 0.019 RESID 210 (A): CA 55.036 55.036 54.548 0.488 RESID 210 (A): CB 17.311 17.311 17.992 -0.681 RESID 210 (A): H 8.461 8.461 8.522 -0.061 RESID 211 (A): N 123.868 123.868 121.462 2.406 RESID 211 (A): HA 3.761 3.761 3.663 0.098 RESID 211 (A): CA 55.551 55.551 54.716 0.835 RESID 211 (A): CB 17.992 17.992 18.151 -0.159 RESID 211 (A): H 8.564 8.564 7.576 0.988 RESID 212 (V): N 119.783 119.783 118.832 0.951 RESID 212 (V): HA 3.487 3.487 3.495 -0.008 RESID 212 (V): CA 66.576 66.576 66.782 -0.206 RESID 212 (V): CB 31.575 31.575 31.607 -0.032 RESID 212 (V): H 8.008 8.008 7.589 0.419 RESID 213 (I): N 124.428 124.428 117.197 7.231 RESID 213 (I): HA 3.559 3.559 3.598 -0.039 RESID 213 (I): CA 65.526 65.526 64.379 1.147 RESID 213 (I): CB 37.902 37.902 37.099 0.803 RESID 213 (I): H 8.576 8.576 8.402 0.174 RESID 214 (N): N 116.563 116.563 115.747 0.816 RESID 214 (N): HA 4.565 4.565 4.823 -0.258 RESID 214 (N): CA 54.579 54.579 54.428 0.151 RESID 214 (N): CB 40.340 40.340 41.424 -1.084 RESID 214 (N): H 7.714 7.714 7.854 -0.140 RESID 215 (G): N 107.004 107.004 108.060 -1.056 RESID 215 (G): CA 45.683 45.683 45.342 0.341 RESID 215 (G): H 7.861 7.861 8.491 -0.630 RESID 216 (D): N 125.780 125.780 124.918 0.862 RESID 216 (D): HA 5.019 5.019 4.604 0.414 RESID 216 (D): CA 53.643 53.643 55.351 -1.708 RESID 216 (D): CB 41.561 41.561 40.018 1.543 RESID 216 (D): H 8.560 8.560 7.925 0.635 RESID 217 (R): N 115.297 115.297 120.485 -5.188 RESID 217 (R): HA 3.711 3.711 3.739 -0.028 RESID 217 (R): CA 54.520 54.520 55.236 -0.716 RESID 217 (R): CB 32.116 32.116 30.571 1.545 RESID 217 (R): H 7.984 7.984 7.738 0.246 RESID 218 (W): N 119.754 119.754 120.441 -0.687 RESID 218 (W): HA 4.120 4.120 4.373 -0.253 RESID 218 (W): CA 58.387 58.387 58.352 0.035 RESID 218 (W): CB 28.372 28.372 28.714 -0.342 RESID 218 (W): H 7.368 7.368 7.541 -0.173 RESID 219 (F): HA 3.919 3.919 4.817 -0.898 RESID 219 (F): CA 55.315 55.315 55.852 -0.537 RESID 219 (F): CB 37.277 37.277 38.046 -0.769 RESID 220 (L): N 122.632 122.632 121.620 1.012 RESID 220 (L): HA 3.931 3.931 3.802 0.129 RESID 220 (L): CA 55.315 55.315 55.293 0.022 RESID 220 (L): CB 40.790 40.790 41.146 -0.356 RESID 220 (L): H 6.447 6.447 6.995 -0.548 RESID 221 (N): N 119.503 119.503 121.124 -1.621 RESID 221 (N): HA 4.709 4.709 4.638 0.071 RESID 221 (N): CA 52.026 52.026 52.047 -0.021 RESID 221 (N): CB 40.598 40.598 41.057 -0.459 RESID 221 (N): H 8.105 8.105 8.214 -0.109 RESID 222 (R): N 116.408 116.408 119.390 -2.982 RESID 222 (R): HA 4.293 4.293 4.540 -0.247 RESID 222 (R): CA 55.600 55.600 55.532 0.068 RESID 222 (R): CB 28.997 28.997 29.985 -0.988 RESID 222 (R): H 8.099 8.099 8.277 -0.178 RESID 223 (F): N 120.398 120.398 119.974 0.424 RESID 223 (F): HA 4.813 4.813 4.535 0.278 RESID 223 (F): CA 56.081 56.081 57.000 -0.919 RESID 223 (F): CB 40.085 40.085 38.414 1.671 RESID 223 (F): H 7.842 7.842 7.524 0.318 RESID 224 (T): N 112.040 112.040 113.706 -1.666 RESID 224 (T): HA 4.653 4.653 3.967 0.686 RESID 224 (T): CA 60.708 60.708 63.337 -2.630 RESID 224 (T): CB 71.000 71.000 67.469 3.531 RESID 224 (T): H 8.231 8.231 8.553 -0.322 RESID 225 (T): N 116.627 116.627 116.956 -0.329 RESID 225 (T): HA 4.925 4.925 4.195 0.730 RESID 225 (T): CA 59.677 59.677 63.321 -3.644 RESID 225 (T): CB 69.989 69.989 70.183 -0.195 RESID 225 (T): H 8.107 8.107 7.941 0.166 RESID 226 (T): N 111.263 111.263 117.456 -6.193 RESID 226 (T): HA 4.727 4.727 4.371 0.356 RESID 226 (T): CA 59.740 59.740 61.551 -1.811 RESID 226 (T): CB 72.052 72.052 70.174 1.878 RESID 226 (T): H 8.481 8.481 8.211 0.270 RESID 227 (L): N 123.989 123.989 125.425 -1.436 RESID 227 (L): HA 3.986 3.986 4.190 -0.204 RESID 227 (L): CA 58.903 58.903 58.327 0.576 RESID 227 (L): CB 41.561 41.561 42.157 -0.596 RESID 227 (L): H 9.259 9.259 8.807 0.452 RESID 228 (N): N 115.183 115.183 117.191 -2.008 RESID 228 (N): HA 4.435 4.435 4.407 0.028 RESID 228 (N): CA 56.961 56.961 57.373 -0.412 RESID 228 (N): CB 38.497 38.497 38.164 0.333 RESID 228 (N): H 8.598 8.598 8.497 0.101 RESID 229 (D): N 118.746 118.746 120.415 -1.669 RESID 229 (D): HA 4.367 4.367 4.413 -0.046 RESID 229 (D): CA 57.387 57.387 57.354 0.033 RESID 229 (D): CB 40.625 40.625 40.941 -0.316 RESID 229 (D): H 7.847 7.847 7.909 -0.062 RESID 230 (F): N 120.193 120.193 120.811 -0.618 RESID 230 (F): HA 3.808 3.808 4.094 -0.286 RESID 230 (F): CA 62.747 62.747 61.825 0.922 RESID 230 (F): CB 38.753 38.753 39.159 -0.406 RESID 230 (F): H 8.547 8.547 8.409 0.138 RESID 231 (N): N 118.852 118.852 118.236 0.616 RESID 231 (N): HA 4.472 4.472 4.223 0.249 RESID 231 (N): CA 55.344 55.344 56.152 -0.808 RESID 231 (N): CB 37.391 37.391 38.088 -0.697 RESID 231 (N): H 8.727 8.727 8.492 0.235 RESID 232 (L): N 120.221 120.221 120.942 -0.721 RESID 232 (L): HA 4.065 4.065 3.966 0.099 RESID 232 (L): CA 58.152 58.152 58.262 -0.110 RESID 232 (L): CB 42.071 42.071 41.873 0.198 RESID 232 (L): H 7.516 7.516 8.395 -0.879 RESID 233 (V): N 119.649 119.649 118.643 1.006 RESID 233 (V): HA 3.604 3.604 3.576 0.028 RESID 233 (V): CA 65.864 65.864 65.935 -0.071 RESID 233 (V): CB 31.575 31.575 30.893 0.682 RESID 233 (V): H 6.987 6.987 8.018 -1.031 RESID 234 (A): N 122.056 122.056 122.577 -0.521 RESID 234 (A): HA 3.451 3.451 3.905 -0.454 RESID 234 (A): CA 55.741 55.741 55.169 0.572 RESID 234 (A): CB 16.971 16.971 18.098 -1.127 RESID 234 (A): H 8.480 8.480 8.255 0.225 RESID 235 (M): N 114.180 114.180 117.781 -3.601 RESID 235 (M): HA 4.272 4.272 4.199 0.073 RESID 235 (M): CA 59.003 59.003 58.846 0.156 RESID 235 (M): CB 32.967 32.967 32.590 0.377 RESID 235 (M): H 7.950 7.950 8.248 -0.298 RESID 236 (K): N 120.217 120.217 120.322 -0.105 RESID 236 (K): HA 3.945 3.945 3.858 0.087 RESID 236 (K): CA 58.378 58.378 58.641 -0.263 RESID 236 (K): CB 31.833 31.833 32.338 -0.505 RESID 236 (K): H 7.378 7.378 8.006 -0.628 RESID 237 (Y): N 115.853 115.853 116.720 -0.867 RESID 237 (Y): HA 4.462 4.462 4.716 -0.254 RESID 237 (Y): CA 58.293 58.293 57.039 1.254 RESID 237 (Y): CB 38.668 38.668 37.930 0.738 RESID 237 (Y): H 7.392 7.392 7.697 -0.305 RESID 238 (N): N 115.965 115.965 114.723 1.242 RESID 238 (N): HA 4.403 4.403 4.250 0.153 RESID 238 (N): CA 54.834 54.834 54.565 0.269 RESID 238 (N): CB 36.881 36.881 36.680 0.201 RESID 238 (N): H 7.914 7.914 7.938 -0.024 RESID 239 (Y): N 120.379 120.379 119.714 0.665 RESID 239 (Y): HA 4.675 4.675 4.722 -0.047 RESID 239 (Y): CA 57.387 57.387 58.902 -1.515 RESID 239 (Y): CB 37.788 37.788 38.101 -0.313 RESID 239 (Y): H 8.341 8.341 8.141 0.200 RESID 240 (E): N 122.559 122.559 124.233 -1.674 RESID 240 (E): HA 4.317 4.317 4.196 0.121 RESID 240 (E): CA 54.579 54.579 55.972 -1.393 RESID 240 (E): CB 30.802 30.802 29.564 1.238 RESID 240 (E): H 8.114 8.114 8.566 -0.452 RESID 241 (P): HA 4.314 4.314 4.424 -0.110 RESID 241 (P): CA 62.973 62.973 62.784 0.189 RESID 241 (P): CB 31.917 31.917 32.477 -0.560 RESID 242 (L): N 124.468 124.468 121.096 3.372 RESID 242 (L): HA 5.200 5.200 4.733 0.467 RESID 242 (L): CA 53.747 53.747 53.904 -0.157 RESID 242 (L): CB 45.560 45.560 46.543 -0.983 RESID 242 (L): H 9.650 9.650 9.113 0.537 RESID 243 (T): N 116.700 116.700 113.568 3.132 RESID 243 (T): HA 4.664 4.664 4.786 -0.122 RESID 243 (T): CA 59.429 59.429 59.911 -0.482 RESID 243 (T): CB 71.851 71.851 71.971 -0.120 RESID 243 (T): H 9.279 9.279 8.542 0.737 RESID 244 (Q): N 119.764 119.764 121.191 -1.427 RESID 244 (Q): HA 3.827 3.827 4.051 -0.224 RESID 244 (Q): CA 58.130 58.130 59.668 -1.538 RESID 244 (Q): CB 27.777 27.777 28.211 -0.434 RESID 244 (Q): H 8.959 8.959 8.961 -0.002 RESID 245 (D): N 117.059 117.059 116.392 0.667 RESID 245 (D): HA 4.325 4.325 4.323 0.002 RESID 245 (D): CA 57.301 57.301 57.252 0.049 RESID 245 (D): CB 40.029 40.029 40.340 -0.311 RESID 245 (D): H 7.838 7.838 8.910 -1.072 RESID 246 (H): N 119.076 119.076 119.172 -0.096 RESID 246 (H): HA 4.296 4.296 4.454 -0.158 RESID 246 (H): CA 58.645 58.645 58.963 -0.318 RESID 246 (H): CB 32.864 32.864 30.089 2.775 RESID 246 (H): H 7.333 7.333 7.364 -0.031 RESID 247 (V): N 118.215 118.215 121.122 -2.907 RESID 247 (V): HA 3.400 3.400 3.650 -0.250 RESID 247 (V): CA 67.257 67.257 66.998 0.259 RESID 247 (V): CB 31.010 31.010 31.563 -0.553 RESID 247 (V): H 7.565 7.565 8.517 -0.952 RESID 248 (D): N 119.651 119.651 119.680 -0.029 RESID 248 (D): HA 4.358 4.358 4.301 0.057 RESID 248 (D): CA 57.557 57.557 57.400 0.157 RESID 248 (D): CB 40.027 40.027 40.939 -0.912 RESID 248 (D): H 8.142 8.142 8.209 -0.067 RESID 249 (I): N 123.545 123.545 119.024 4.521 RESID 249 (I): HA 3.756 3.756 3.705 0.051 RESID 249 (I): CA 64.832 64.832 64.143 0.689 RESID 249 (I): CB 37.817 37.817 37.944 -0.127 RESID 249 (I): H 8.017 8.017 7.424 0.593 RESID 250 (L): N 117.125 117.125 118.742 -1.617 RESID 250 (L): HA 4.094 4.094 4.459 -0.365 RESID 250 (L): CA 55.004 55.004 55.593 -0.589 RESID 250 (L): CB 42.662 42.662 40.995 1.667 RESID 250 (L): H 7.217 7.217 7.732 -0.515 RESID 251 (G): N 108.388 108.388 108.789 -0.401 RESID 251 (G): CA 48.708 48.708 47.557 1.151 RESID 251 (G): H 7.794 7.794 7.962 -0.168 RESID 252 (P): HA 4.243 4.243 4.159 0.084 RESID 252 (P): CA 66.036 66.036 65.552 0.484 RESID 252 (P): CB 32.172 32.172 31.352 0.820 RESID 253 (L): N 117.852 117.852 116.610 1.242 RESID 253 (L): HA 3.866 3.866 3.947 -0.081 RESID 253 (L): CA 57.301 57.301 56.797 0.504 RESID 253 (L): CB 40.539 40.539 41.033 -0.494 RESID 253 (L): H 7.344 7.344 7.769 -0.425 RESID 254 (S): N 117.191 117.191 115.195 1.996 RESID 254 (S): HA 4.154 4.154 4.283 -0.129 RESID 254 (S): CA 60.705 60.705 60.896 -0.191 RESID 254 (S): CB 63.286 63.286 63.095 0.191 RESID 254 (S): H 7.883 7.883 7.600 0.283 RESID 255 (A): N 123.895 123.895 123.874 0.021 RESID 255 (A): HA 4.078 4.078 4.185 -0.107 RESID 255 (A): CA 54.749 54.749 54.723 0.026 RESID 255 (A): CB 17.992 17.992 18.108 -0.116 RESID 255 (A): H 8.592 8.592 8.273 0.319 RESID 256 (Q): N 116.528 116.528 116.881 -0.353 RESID 256 (Q): HA 4.011 4.011 4.134 -0.123 RESID 256 (Q): CA 58.634 58.634 58.197 0.437 RESID 256 (Q): CB 28.939 28.939 29.033 -0.094 RESID 256 (Q): H 7.744 7.744 7.718 0.026 RESID 257 (T): N 103.056 103.056 106.278 -3.222 RESID 257 (T): HA 4.277 4.277 4.536 -0.259 RESID 257 (T): CA 62.236 62.236 61.763 0.473 RESID 257 (T): CB 72.277 72.277 71.116 1.161 RESID 257 (T): H 7.401 7.401 7.616 -0.215 RESID 258 (G): N 111.697 111.697 111.996 -0.299 RESID 258 (G): CA 45.900 45.900 45.756 0.144 RESID 258 (G): H 8.113 8.113 8.254 -0.141 RESID 259 (I): N 120.078 120.078 122.877 -2.799 RESID 259 (I): HA 4.451 4.451 4.274 0.177 RESID 259 (I): CA 58.903 58.903 60.089 -1.186 RESID 259 (I): CB 38.497 38.497 38.604 -0.107 RESID 259 (I): H 7.598 7.598 7.562 0.036 RESID 260 (A): N 107.454 107.454 131.736 -24.282 RESID 260 (A): HA 4.178 4.178 4.296 -0.118 RESID 260 (A): CA 52.622 52.622 52.344 0.278 RESID 260 (A): CB 18.417 18.417 19.420 -1.003 RESID 260 (A): H 9.477 9.477 8.737 0.740 RESID 261 (V): N 124.569 124.569 122.521 2.048 RESID 261 (V): HA 4.095 4.095 3.870 0.225 RESID 261 (V): CA 66.637 66.637 65.609 1.028 RESID 261 (V): CB 31.575 31.575 31.474 0.101 RESID 261 (V): H 8.927 8.927 8.769 0.158 RESID 262 (L): N 117.285 117.285 118.872 -1.587 RESID 262 (L): HA 3.827 3.827 3.941 -0.114 RESID 262 (L): CA 58.067 58.067 57.358 0.709 RESID 262 (L): CB 39.774 39.774 40.931 -1.157 RESID 262 (L): H 8.949 8.949 8.142 0.807 RESID 263 (D): N 120.854 120.854 120.691 0.163 RESID 263 (D): HA 4.639 4.639 4.428 0.211 RESID 263 (D): CA 57.131 57.131 57.041 0.090 RESID 263 (D): CB 39.178 39.178 40.472 -1.294 RESID 263 (D): H 7.011 7.011 7.902 -0.891 RESID 264 (M): N 124.661 124.661 121.066 3.595 RESID 264 (M): HA 4.343 4.343 4.037 0.306 RESID 264 (M): CA 57.131 57.131 57.715 -0.584 RESID 264 (M): CB 31.172 31.172 31.758 -0.585 RESID 264 (M): H 8.025 8.025 7.803 0.222 RESID 265 (C): N 117.740 117.740 118.533 -0.793 RESID 265 (C): HA 3.534 3.534 3.688 -0.154 RESID 265 (C): CA 64.317 64.317 63.587 0.730 RESID 265 (C): CB 25.564 25.564 25.953 -0.389 RESID 265 (C): H 8.703 8.703 8.511 0.192 RESID 266 (A): N 123.346 123.346 122.311 1.035 RESID 266 (A): HA 3.884 3.884 4.058 -0.174 RESID 266 (A): CA 55.174 55.174 55.382 -0.208 RESID 266 (A): CB 17.911 17.911 18.044 -0.133 RESID 266 (A): H 7.745 7.745 8.098 -0.353 RESID 267 (A): N 122.668 122.668 122.432 0.236 RESID 267 (A): HA 4.236 4.236 4.248 -0.012 RESID 267 (A): CA 54.778 54.778 54.914 -0.137 RESID 267 (A): CB 18.247 18.247 18.476 -0.229 RESID 267 (A): H 7.513 7.513 8.148 -0.635 RESID 268 (L): N 119.844 119.844 120.480 -0.636 RESID 268 (L): HA 3.924 3.924 3.873 0.051 RESID 268 (L): CA 57.613 57.613 58.203 -0.590 RESID 268 (L): CB 40.681 40.681 41.950 -1.269 RESID 268 (L): H 8.304 8.304 8.543 -0.239 RESID 269 (K): N 119.140 119.140 119.649 -0.509 RESID 269 (K): HA 3.629 3.629 3.877 -0.248 RESID 269 (K): CA 60.279 60.279 60.294 -0.015 RESID 269 (K): CB 33.052 33.052 32.469 0.583 RESID 269 (K): H 8.881 8.881 8.589 0.292 RESID 270 (E): N 116.647 116.647 119.370 -2.723 RESID 270 (E): HA 4.085 4.085 4.200 -0.115 RESID 270 (E): CA 58.903 58.903 59.445 -0.542 RESID 270 (E): CB 29.223 29.223 29.643 -0.420 RESID 270 (E): H 7.107 7.107 8.372 -1.265 RESID 271 (L): N 120.657 120.657 119.773 0.884 RESID 271 (L): HA 3.992 3.992 4.067 -0.075 RESID 271 (L): CA 57.872 57.872 57.311 0.561 RESID 271 (L): CB 42.326 42.326 41.853 0.473 RESID 271 (L): H 7.757 7.757 8.144 -0.387 RESID 272 (L): N 119.651 119.651 117.512 2.139 RESID 272 (L): HA 3.535 3.535 3.845 -0.310 RESID 272 (L): CA 57.356 57.356 57.032 0.324 RESID 272 (L): CB 40.880 40.880 41.907 -1.027 RESID 272 (L): H 8.336 8.336 7.951 0.385 RESID 273 (Q): N 113.087 113.087 116.736 -3.649 RESID 273 (Q): HA 4.099 4.099 4.128 -0.029 RESID 273 (Q): CA 58.387 58.387 58.089 0.298 RESID 273 (Q): CB 30.159 30.159 29.830 0.329 RESID 273 (Q): H 7.422 7.422 8.392 -0.970 RESID 274 (N): N 113.925 113.925 113.518 0.407 RESID 274 (N): HA 4.921 4.921 4.928 -0.007 RESID 274 (N): CA 53.747 53.747 53.776 -0.029 RESID 274 (N): CB 40.625 40.625 41.834 -1.209 RESID 274 (N): H 8.388 8.388 8.496 -0.108 RESID 275 (G): N 109.040 109.040 108.747 0.293 RESID 275 (G): CA 44.709 44.709 44.398 0.311 RESID 275 (G): H 7.698 7.698 8.126 -0.428 RESID 276 (M): N 115.183 115.183 118.148 -2.965 RESID 276 (M): HA 4.434 4.434 4.174 0.260 RESID 276 (M): CA 56.791 56.791 56.123 0.668 RESID 276 (M): CB 33.637 33.637 32.147 1.490 RESID 276 (M): H 8.599 8.599 8.505 0.094 RESID 277 (N): N 118.020 118.020 116.569 1.451 RESID 277 (N): HA 4.301 4.301 4.660 -0.359 RESID 277 (N): CA 53.983 53.983 53.809 0.174 RESID 277 (N): CB 37.987 37.987 38.127 -0.140 RESID 277 (N): H 9.033 9.033 8.305 0.728 RESID 278 (G): N 104.906 104.906 108.403 -3.497 RESID 278 (G): CA 45.645 45.645 44.871 0.774 RESID 278 (G): H 8.538 8.538 8.225 0.313 RESID 279 (R): N 120.056 120.056 122.083 -2.027 RESID 279 (R): HA 4.237 4.237 4.206 0.031 RESID 279 (R): CA 55.344 55.344 56.415 -1.071 RESID 279 (R): CB 31.491 31.491 30.477 1.014 RESID 279 (R): H 7.257 7.257 8.069 -0.812 RESID 280 (T): N 106.223 106.223 111.083 -4.860 RESID 280 (T): HA 5.028 5.028 5.206 -0.178 RESID 280 (T): CA 59.684 59.684 60.575 -0.891 RESID 280 (T): CB 72.787 72.787 71.537 1.250 RESID 280 (T): H 7.726 7.726 8.238 -0.512 RESID 281 (I): N 121.214 121.214 120.746 0.468 RESID 281 (I): HA 4.301 4.301 4.537 -0.236 RESID 281 (I): CA 62.066 62.066 60.646 1.420 RESID 281 (I): CB 40.539 40.539 41.376 -0.837 RESID 281 (I): H 8.761 8.761 8.867 -0.106 RESID 282 (L): N 128.347 128.347 125.221 3.126 RESID 282 (L): HA 3.850 3.850 3.879 -0.029 RESID 282 (L): CA 55.344 55.344 55.825 -0.481 RESID 282 (L): CB 40.539 40.539 39.642 0.897 RESID 282 (L): H 9.905 9.905 9.578 0.327 RESID 283 (G): N 103.322 103.322 103.123 0.199 RESID 283 (G): CA 45.645 45.645 44.731 0.914 RESID 283 (G): H 8.937 8.937 8.676 0.261 RESID 284 (S): N 116.619 116.619 116.299 0.320 RESID 284 (S): HA 4.950 4.950 4.956 -0.006 RESID 284 (S): CA 56.961 56.961 57.036 -0.075 RESID 284 (S): CB 65.044 65.044 65.997 -0.953 RESID 284 (S): H 8.612 8.612 8.106 0.506 RESID 285 (T): N 114.513 114.513 113.874 0.639 RESID 285 (T): HA 4.598 4.598 4.310 0.288 RESID 285 (T): CA 61.739 61.739 62.889 -1.150 RESID 285 (T): CB 69.214 69.214 69.211 0.003 RESID 285 (T): H 8.601 8.601 8.722 -0.121 RESID 286 (I): N 117.511 117.511 115.441 2.070 RESID 286 (I): HA 4.496 4.496 4.559 -0.063 RESID 286 (I): CA 59.173 59.173 58.659 0.514 RESID 286 (I): CB 41.887 41.887 41.024 0.863 RESID 286 (I): H 7.931 7.931 7.119 0.812 RESID 287 (L): N 121.101 121.101 117.890 3.211 RESID 287 (L): HA 4.157 4.157 4.026 0.131 RESID 287 (L): CA 54.520 54.520 53.813 0.707 RESID 287 (L): CB 40.083 40.083 42.851 -2.768 RESID 287 (L): H 8.025 8.025 8.155 -0.130 RESID 288 (E): HA 3.720 3.720 4.302 -0.582 RESID 288 (E): CA 55.770 55.770 54.318 1.452 RESID 288 (E): CB 29.904 29.904 32.808 -2.904 RESID 289 (D): N 121.287 121.287 117.985 3.302 RESID 289 (D): HA 4.513 4.513 4.723 -0.210 RESID 289 (D): CA 52.281 52.281 53.942 -1.661 RESID 289 (D): CB 42.922 42.922 40.880 2.042 RESID 289 (D): H 8.014 8.014 8.522 -0.508 RESID 290 (E): N 118.245 118.245 118.375 -0.130 RESID 290 (E): HA 3.904 3.904 4.286 -0.382 RESID 290 (E): CA 57.614 57.614 56.672 0.942 RESID 290 (E): CB 30.499 30.499 29.741 0.758 RESID 290 (E): H 7.432 7.432 8.459 -1.027 RESID 291 (F): N 120.606 120.606 118.509 2.097 RESID 291 (F): HA 4.838 4.838 4.771 0.067 RESID 291 (F): CA 56.536 56.536 56.600 -0.064 RESID 291 (F): CB 39.774 39.774 41.568 -1.794 RESID 291 (F): H 8.835 8.835 7.643 1.192 RESID 292 (T): N 111.349 111.349 117.895 -6.546 RESID 292 (T): HA 4.670 4.670 4.477 0.193 RESID 292 (T): CA 59.344 59.344 60.228 -0.884 RESID 292 (T): CB 69.299 69.299 69.820 -0.521 RESID 292 (T): H 8.757 8.757 8.657 0.100 RESID 293 (P): HA 3.988 3.988 4.486 -0.498 RESID 293 (P): CA 65.606 65.606 64.949 0.657 RESID 293 (P): CB 31.321 31.321 32.368 -1.047 RESID 294 (F): N 114.627 114.627 117.381 -2.754 RESID 294 (F): HA 4.201 4.201 4.756 -0.555 RESID 294 (F): CA 59.676 59.676 58.611 1.065 RESID 294 (F): CB 38.582 38.582 40.577 -1.995 RESID 294 (F): H 7.310 7.310 7.854 -0.544 RESID 295 (D): N 120.210 120.210 118.896 1.314 RESID 295 (D): HA 4.404 4.404 4.708 -0.304 RESID 295 (D): CA 57.098 57.098 53.481 3.617 RESID 295 (D): CB 41.475 41.475 40.952 0.523 RESID 295 (D): H 7.837 7.837 7.872 -0.035 RESID 296 (V): N 119.070 119.070 121.173 -2.103 RESID 296 (V): HA 3.602 3.602 4.335 -0.733 RESID 296 (V): CA 66.491 66.491 61.305 5.186 RESID 296 (V): CB 31.605 31.605 31.929 -0.324 RESID 296 (V): H 7.945 7.945 8.045 -0.100 RESID 297 (V): N 119.540 119.540 115.673 3.867 RESID 297 (V): HA 3.601 3.601 3.967 -0.366 RESID 297 (V): CA 66.379 66.379 62.108 4.271 RESID 297 (V): CB 31.605 31.605 31.624 -0.019 RESID 297 (V): H 8.109 8.109 7.590 0.519 RESID 298 (R): N 119.680 119.680 121.880 -2.200 RESID 298 (R): HA 4.010 4.010 4.444 -0.434 RESID 298 (R): CA 58.634 58.634 55.413 3.221 RESID 298 (R): CB 30.028 30.028 31.006 -0.978 RESID 298 (R): H 7.710 7.710 8.334 -0.624 RESID 299 (Q): N 117.786 117.786 115.710 2.076 RESID 299 (Q): HA 4.158 4.158 3.984 0.174 RESID 299 (Q): CA 57.557 57.557 57.573 -0.016 RESID 299 (Q): CB 29.308 29.308 26.453 2.855 RESID 299 (Q): H 8.033 8.033 8.132 -0.099 RESID 300 (C): N 115.786 115.786 119.295 -3.509 RESID 300 (C): HA 4.470 4.470 4.271 0.199 RESID 300 (C): CA 59.934 59.934 59.905 0.029 RESID 300 (C): CB 28.293 28.293 28.692 -0.400 RESID 300 (C): H 8.071 8.071 8.447 -0.376 RESID 301 (S): N 116.258 116.258 112.531 3.727 RESID 301 (S): HA 4.407 4.407 4.583 -0.176 RESID 301 (S): CA 59.485 59.485 57.152 2.333 RESID 301 (S): CB 63.286 63.286 64.696 -1.410 RESID 301 (S): H 7.883 7.883 8.054 -0.171 RESID 302 (G): N 110.709 110.709 106.311 4.398 RESID 302 (G): CA 45.239 45.239 45.685 -0.446 RESID 302 (G): H 8.355 8.355 8.700 -0.345 RESID 303 (V): N 119.189 119.189 119.682 -0.493 RESID 303 (V): HA 4.057 4.057 3.944 0.113 RESID 303 (V): CA 62.236 62.236 65.096 -2.860 RESID 303 (V): CB 32.626 32.626 30.822 1.804 RESID 303 (V): H 7.710 7.710 8.129 -0.419 RESID 304 (T): N 118.009 118.009 111.363 6.646 RESID 304 (T): HA 4.279 4.279 3.990 0.289 RESID 304 (T): CA 61.556 61.556 64.313 -2.757 RESID 304 (T): CB 69.894 69.894 68.722 1.173 RESID 304 (T): H 8.109 8.109 8.096 0.013 RESID 305 (F): N 123.287 123.287 118.011 5.276 RESID 305 (F): HA 4.605 4.605 4.948 -0.343 RESID 305 (F): CA 57.727 57.727 58.561 -0.834 RESID 305 (F): CB 39.859 39.859 41.775 -1.916 RESID 305 (F): H 8.298 8.298 8.043 0.255 N HA C CA CB H RESID 189 (Q): 4.222 0.058 ----- -1.320 0.881 0.028 RESID 190 (T): 6.481 -0.290 ----- 0.629 0.278 0.142 RESID 191 (A): 2.671 -0.344 ----- 0.581 -1.730 0.871 RESID 192 (Q): 1.800 -0.400 ----- 0.820 -0.997 -0.011 RESID 193 (A): 1.237 0.165 ----- -1.938 0.659 -0.388 RESID 194 (A): 1.910 0.112 ----- -1.336 1.081 -0.039 RESID 195 (G): 3.133 ----- ----- -0.609 ----- 0.319 RESID 196 (T): -3.736 -0.198 ----- -0.062 0.824 0.365 RESID 197 (D): 0.524 0.171 ----- 0.527 2.178 -0.160 RESID 198 (T): 3.242 0.358 ----- -2.071 2.203 0.196 RESID 199 (T): 6.943 -0.717 ----- 1.466 -2.489 0.163 RESID 200 (I): -1.200 -0.538 ----- -0.539 -0.016 0.046 RESID 201 (T): 7.061 -0.571 ----- -0.222 -1.330 -0.332 RESID 202 (L): -1.245 -0.399 ----- -0.213 1.433 0.425 RESID 203 (N): -0.167 -0.271 ----- -0.967 -0.889 -1.109 RESID 204 (V): 0.860 0.055 ----- -0.142 0.105 -0.335 RESID 205 (L): -3.090 0.015 ----- -0.057 1.858 -0.242 RESID 206 (A): -1.901 -0.182 ----- 0.822 -0.457 -0.114 RESID 207 (W): 0.239 -0.086 ----- -1.158 -0.764 0.016 RESID 208 (L): ----- -0.284 ----- -0.117 -0.667 -0.210 RESID 209 (Y): -1.737 -0.117 ----- 2.901 1.120 -0.306 RESID 210 (A): 0.937 0.019 ----- 0.488 -0.681 -0.061 RESID 211 (A): 2.406 0.098 ----- 0.835 -0.159 0.988 RESID 212 (V): 0.951 -0.008 ----- -0.206 -0.032 0.419 RESID 213 (I): 7.231 -0.039 ----- 1.147 0.803 0.174 RESID 214 (N): 0.816 -0.258 ----- 0.151 -1.084 -0.140 RESID 215 (G): -1.056 ----- ----- 0.341 ----- -0.630 RESID 216 (D): 0.862 0.414 ----- -1.708 1.543 0.635 RESID 217 (R): -5.188 -0.028 ----- -0.716 1.545 0.246 RESID 218 (W): -0.687 -0.253 ----- 0.035 -0.342 -0.173 RESID 219 (F): ----- -0.898 ----- -0.537 -0.769 ----- RESID 220 (L): 1.012 0.129 ----- 0.022 -0.356 -0.548 RESID 221 (N): -1.621 0.071 ----- -0.021 -0.459 -0.109 RESID 222 (R): -2.982 -0.247 ----- 0.068 -0.988 -0.178 RESID 223 (F): 0.424 0.278 ----- -0.919 1.671 0.318 RESID 224 (T): -1.666 0.686 ----- -2.630 3.531 -0.322 RESID 225 (T): -0.329 0.730 ----- -3.644 -0.195 0.166 RESID 226 (T): -6.193 0.356 ----- -1.811 1.878 0.270 RESID 227 (L): -1.436 -0.204 ----- 0.576 -0.596 0.452 RESID 228 (N): -2.008 0.028 ----- -0.412 0.333 0.101 RESID 229 (D): -1.669 -0.046 ----- 0.033 -0.316 -0.062 RESID 230 (F): -0.618 -0.286 ----- 0.922 -0.406 0.138 RESID 231 (N): 0.616 0.249 ----- -0.808 -0.697 0.235 RESID 232 (L): -0.721 0.099 ----- -0.110 0.198 -0.879 RESID 233 (V): 1.006 0.028 ----- -0.071 0.682 -1.031 RESID 234 (A): -0.521 -0.454 ----- 0.572 -1.127 0.225 RESID 235 (M): -3.601 0.073 ----- 0.156 0.377 -0.298 RESID 236 (K): -0.105 0.087 ----- -0.263 -0.505 -0.628 RESID 237 (Y): -0.867 -0.254 ----- 1.254 0.738 -0.305 RESID 238 (N): 1.242 0.153 ----- 0.269 0.201 -0.024 RESID 239 (Y): 0.665 -0.047 ----- -1.515 -0.313 0.200 RESID 240 (E): -1.674 0.121 ----- -1.393 1.238 -0.452 RESID 241 (P): ----- -0.110 ----- 0.189 -0.560 ----- RESID 242 (L): 3.372 0.467 ----- -0.157 -0.983 0.537 RESID 243 (T): 3.132 -0.122 ----- -0.482 -0.120 0.737 RESID 244 (Q): -1.427 -0.224 ----- -1.538 -0.434 -0.002 RESID 245 (D): 0.667 0.002 ----- 0.049 -0.311 -1.072 RESID 246 (H): -0.096 -0.158 ----- -0.318 2.775 -0.031 RESID 247 (V): -2.907 -0.250 ----- 0.259 -0.553 -0.952 RESID 248 (D): -0.029 0.057 ----- 0.157 -0.912 -0.067 RESID 249 (I): 4.521 0.051 ----- 0.689 -0.127 0.593 RESID 250 (L): -1.617 -0.365 ----- -0.589 1.667 -0.515 RESID 251 (G): -0.401 ----- ----- 1.151 ----- -0.168 RESID 252 (P): ----- 0.084 ----- 0.484 0.820 ----- RESID 253 (L): 1.242 -0.081 ----- 0.504 -0.494 -0.425 RESID 254 (S): 1.996 -0.129 ----- -0.191 0.191 0.283 RESID 255 (A): 0.021 -0.107 ----- 0.026 -0.116 0.319 RESID 256 (Q): -0.353 -0.123 ----- 0.437 -0.094 0.026 RESID 257 (T): -3.222 -0.259 ----- 0.473 1.161 -0.215 RESID 258 (G): -0.299 ----- ----- 0.144 ----- -0.141 RESID 259 (I): -2.799 0.177 ----- -1.186 -0.107 0.036 RESID 260 (A): -24.282 -0.118 ----- 0.278 -1.003 0.740 RESID 261 (V): 2.048 0.225 ----- 1.028 0.101 0.158 RESID 262 (L): -1.587 -0.114 ----- 0.709 -1.157 0.807 RESID 263 (D): 0.163 0.211 ----- 0.090 -1.294 -0.891 RESID 264 (M): 3.595 0.306 ----- -0.584 -0.585 0.222 RESID 265 (C): -0.793 -0.154 ----- 0.730 -0.389 0.192 RESID 266 (A): 1.035 -0.174 ----- -0.208 -0.133 -0.353 RESID 267 (A): 0.236 -0.012 ----- -0.137 -0.229 -0.635 RESID 268 (L): -0.636 0.051 ----- -0.590 -1.269 -0.239 RESID 269 (K): -0.509 -0.248 ----- -0.015 0.583 0.292 RESID 270 (E): -2.723 -0.115 ----- -0.542 -0.420 -1.265 RESID 271 (L): 0.884 -0.075 ----- 0.561 0.473 -0.387 RESID 272 (L): 2.139 -0.310 ----- 0.324 -1.027 0.385 RESID 273 (Q): -3.649 -0.029 ----- 0.298 0.329 -0.970 RESID 274 (N): 0.407 -0.007 ----- -0.029 -1.209 -0.108 RESID 275 (G): 0.293 ----- ----- 0.311 ----- -0.428 RESID 276 (M): -2.965 0.260 ----- 0.668 1.490 0.094 RESID 277 (N): 1.451 -0.359 ----- 0.174 -0.140 0.728 RESID 278 (G): -3.497 ----- ----- 0.774 ----- 0.313 RESID 279 (R): -2.027 0.031 ----- -1.071 1.014 -0.812 RESID 280 (T): -4.860 -0.178 ----- -0.891 1.250 -0.512 RESID 281 (I): 0.468 -0.236 ----- 1.420 -0.837 -0.106 RESID 282 (L): 3.126 -0.029 ----- -0.481 0.897 0.327 RESID 283 (G): 0.199 ----- ----- 0.914 ----- 0.261 RESID 284 (S): 0.320 -0.006 ----- -0.075 -0.953 0.506 RESID 285 (T): 0.639 0.288 ----- -1.150 0.003 -0.121 RESID 286 (I): 2.070 -0.063 ----- 0.514 0.863 0.812 RESID 287 (L): 3.211 0.131 ----- 0.707 -2.768 -0.130 RESID 288 (E): ----- -0.582 ----- 1.452 -2.904 ----- RESID 289 (D): 3.302 -0.210 ----- -1.661 2.042 -0.508 RESID 290 (E): -0.130 -0.382 ----- 0.942 0.758 -1.027 RESID 291 (F): 2.097 0.067 ----- -0.064 -1.794 1.192 RESID 292 (T): -6.546 0.193 ----- -0.884 -0.521 0.100 RESID 293 (P): ----- -0.498 ----- 0.657 -1.047 ----- RESID 294 (F): -2.754 -0.555 ----- 1.065 -1.995 -0.544 RESID 295 (D): 1.314 -0.304 ----- 3.617 0.523 -0.035 RESID 296 (V): -2.103 -0.733 ----- 5.186 -0.324 -0.100 RESID 297 (V): 3.867 -0.366 ----- 4.271 -0.019 0.519 RESID 298 (R): -2.200 -0.434 ----- 3.221 -0.978 -0.624 RESID 299 (Q): 2.076 0.174 ----- -0.016 2.855 -0.099 RESID 300 (C): -3.509 0.199 ----- 0.029 -0.400 -0.376 RESID 301 (S): 3.727 -0.176 ----- 2.333 -1.410 -0.171 RESID 302 (G): 4.398 ----- ----- -0.446 ----- -0.345 RESID 303 (V): -0.493 0.113 ----- -2.860 1.804 -0.419 RESID 304 (T): 6.646 0.289 ----- -2.757 1.173 0.013 RESID 305 (F): 5.276 -0.343 ----- -0.834 -1.916 0.255 DATA CS_STAT_INFO N RMS: 3.550 ppm Count: 112 Average Difference: -0.049 +/- 3.565 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 125 Average Difference: 0.023 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.277 ppm Count: 118 Average Difference: -0.011 +/- 1.283 ppm DATA CS_STAT_INFO CB RMS: 1.168 ppm Count: 110 Average Difference: -0.009 +/- 1.173 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 113 Average Difference: 0.057 +/- 0.475 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 188 (R): N 121.886 121.886 120.393 1.493 RESID 188 (R): HA 4.242 4.242 4.164 0.078 RESID 188 (R): CA 56.487 56.487 58.426 -1.939 RESID 188 (R): CB 30.857 30.857 30.224 0.633 RESID 188 (R): H 8.475 8.475 8.564 -0.089 RESID 189 (Q): N 121.336 121.336 116.299 5.037 RESID 189 (Q): HA 4.302 4.302 4.438 -0.136 RESID 189 (Q): CA 56.366 56.366 56.138 0.228 RESID 189 (Q): CB 29.254 29.254 29.301 -0.047 RESID 189 (Q): H 8.553 8.553 8.198 0.355 RESID 190 (T): N 115.273 115.273 109.043 6.230 RESID 190 (T): HA 4.275 4.275 4.577 -0.302 RESID 190 (T): CA 62.066 62.066 61.252 0.814 RESID 190 (T): CB 69.894 69.894 69.881 0.013 RESID 190 (T): H 8.123 8.123 7.909 0.214 RESID 191 (A): N 126.029 126.029 124.036 1.993 RESID 191 (A): HA 4.247 4.247 4.186 0.061 RESID 191 (A): CA 52.537 52.537 53.782 -1.245 RESID 191 (A): CB 19.183 19.183 18.920 0.263 RESID 191 (A): H 8.284 8.284 8.007 0.277 RESID 192 (Q): N 119.614 119.614 118.212 1.402 RESID 192 (Q): HA 4.217 4.217 4.230 -0.013 RESID 192 (Q): CA 55.685 55.685 56.371 -0.686 RESID 192 (Q): CB 29.513 29.513 29.256 0.257 RESID 192 (Q): H 8.287 8.287 8.111 0.176 RESID 193 (A): N 125.571 125.571 122.214 3.357 RESID 193 (A): HA 4.246 4.246 4.448 -0.202 RESID 193 (A): CA 52.537 52.537 52.179 0.358 RESID 193 (A): CB 19.268 19.268 19.558 -0.290 RESID 193 (A): H 8.271 8.271 8.451 -0.180 RESID 194 (A): N 123.461 123.461 121.263 2.198 RESID 194 (A): HA 4.250 4.250 5.118 -0.868 RESID 194 (A): CA 52.593 52.593 51.552 1.041 RESID 194 (A): CB 19.324 19.324 20.798 -1.474 RESID 194 (A): H 8.275 8.275 8.575 -0.300 RESID 195 (G): N 108.312 108.312 108.869 -0.557 RESID 195 (G): CA 45.219 45.219 45.132 0.087 RESID 195 (G): H 8.328 8.328 8.454 -0.126 RESID 196 (T): N 112.710 112.710 111.063 1.647 RESID 196 (T): HA 4.334 4.334 4.120 0.214 RESID 196 (T): CA 61.471 61.471 62.489 -1.018 RESID 196 (T): CB 69.894 69.894 68.642 1.252 RESID 196 (T): H 7.998 7.998 7.764 0.234 RESID 197 (D): N 122.862 122.862 121.271 1.591 RESID 197 (D): HA 4.609 4.609 4.495 0.114 RESID 197 (D): CA 54.262 54.262 55.210 -0.948 RESID 197 (D): CB 41.135 41.135 41.062 0.072 RESID 197 (D): H 8.404 8.404 8.361 0.043 RESID 198 (T): N 114.709 114.709 109.330 5.379 RESID 198 (T): HA 4.400 4.400 4.007 0.393 RESID 198 (T): CA 61.223 61.223 63.218 -1.995 RESID 198 (T): CB 70.490 70.490 68.502 1.988 RESID 198 (T): H 7.895 7.895 7.634 0.261 RESID 199 (T): N 122.785 122.785 117.895 4.890 RESID 199 (T): HA 3.961 3.961 4.313 -0.352 RESID 199 (T): CA 63.286 63.286 63.353 -0.067 RESID 199 (T): CB 68.958 68.958 69.049 -0.091 RESID 199 (T): H 8.354 8.354 8.274 0.080 RESID 200 (I): N 127.902 127.902 129.621 -1.719 RESID 200 (I): HA 3.807 3.807 4.201 -0.394 RESID 200 (I): CA 60.965 60.965 59.337 1.628 RESID 200 (I): CB 35.860 35.860 34.836 1.024 RESID 200 (I): H 9.362 9.362 9.187 0.175 RESID 201 (T): N 130.379 130.379 123.174 7.205 RESID 201 (T): HA 3.521 3.521 3.998 -0.477 RESID 201 (T): CA 66.637 66.637 66.790 -0.153 RESID 201 (T): CB 67.411 67.411 68.587 -1.176 RESID 201 (T): H 7.834 7.834 8.210 -0.377 RESID 202 (L): N 120.049 120.049 121.586 -1.537 RESID 202 (L): HA 3.715 3.715 4.059 -0.344 RESID 202 (L): CA 58.387 58.387 58.822 -0.435 RESID 202 (L): CB 43.148 43.148 41.241 1.907 RESID 202 (L): H 8.913 8.913 8.544 0.369 RESID 203 (N): N 117.390 117.390 117.504 -0.114 RESID 203 (N): HA 4.594 4.594 4.610 -0.016 RESID 203 (N): CA 54.520 54.520 56.257 -1.737 RESID 203 (N): CB 37.246 37.246 38.050 -0.804 RESID 203 (N): H 6.926 6.926 7.993 -1.067 RESID 204 (V): N 123.434 123.434 122.171 1.263 RESID 204 (V): HA 4.242 4.242 4.025 0.217 RESID 204 (V): CA 66.236 66.236 66.543 -0.307 RESID 204 (V): CB 31.605 31.605 31.829 -0.224 RESID 204 (V): H 7.660 7.660 7.590 0.070 RESID 205 (L): N 117.301 117.301 120.185 -2.884 RESID 205 (L): HA 3.945 3.945 3.937 0.008 RESID 205 (L): CA 58.408 58.408 58.246 0.162 RESID 205 (L): CB 42.918 42.918 41.252 1.665 RESID 205 (L): H 8.573 8.573 8.566 0.007 RESID 206 (A): N 120.290 120.290 122.065 -1.775 RESID 206 (A): HA 4.012 4.012 4.251 -0.239 RESID 206 (A): CA 56.195 56.195 55.233 0.962 RESID 206 (A): CB 17.911 17.911 18.174 -0.263 RESID 206 (A): H 8.188 8.188 8.472 -0.284 RESID 207 (W): N 121.219 121.219 121.078 0.141 RESID 207 (W): HA 4.110 4.110 4.241 -0.131 RESID 207 (W): CA 61.224 61.224 62.303 -1.079 RESID 207 (W): CB 28.712 28.712 29.430 -0.718 RESID 207 (W): H 8.406 8.406 8.499 -0.093 RESID 208 (L): HA 3.517 3.517 3.774 -0.257 RESID 208 (L): CA 57.897 57.897 57.953 -0.056 RESID 208 (L): CB 40.880 40.880 41.467 -0.586 RESID 208 (L): H 8.620 8.620 8.855 -0.235 RESID 209 (Y): N 117.656 117.656 119.087 -1.431 RESID 209 (Y): HA 3.956 3.956 4.120 -0.164 RESID 209 (Y): CA 64.704 64.704 61.741 2.963 RESID 209 (Y): CB 38.793 38.793 37.477 1.317 RESID 209 (Y): H 8.368 8.368 8.262 0.106 RESID 210 (A): N 122.658 122.658 121.420 1.238 RESID 210 (A): HA 3.837 3.837 3.841 -0.004 RESID 210 (A): CA 55.036 55.036 54.887 0.149 RESID 210 (A): CB 17.311 17.311 17.641 -0.330 RESID 210 (A): H 8.461 8.461 8.293 0.168 RESID 211 (A): N 123.868 123.868 121.815 2.053 RESID 211 (A): HA 3.761 3.761 3.711 0.050 RESID 211 (A): CA 55.551 55.551 54.732 0.819 RESID 211 (A): CB 17.992 17.992 18.093 -0.101 RESID 211 (A): H 8.564 8.564 7.744 0.820 RESID 212 (V): N 119.783 119.783 118.829 0.954 RESID 212 (V): HA 3.487 3.487 3.460 0.027 RESID 212 (V): CA 66.576 66.576 66.451 0.125 RESID 212 (V): CB 31.575 31.575 31.773 -0.198 RESID 212 (V): H 8.008 8.008 7.866 0.142 RESID 213 (I): N 124.428 124.428 117.463 6.965 RESID 213 (I): HA 3.559 3.559 3.715 -0.156 RESID 213 (I): CA 65.526 65.526 64.332 1.194 RESID 213 (I): CB 37.902 37.902 37.930 -0.028 RESID 213 (I): H 8.576 8.576 8.196 0.380 RESID 214 (N): N 116.563 116.563 116.179 0.384 RESID 214 (N): HA 4.565 4.565 4.609 -0.044 RESID 214 (N): CA 54.579 54.579 54.745 -0.166 RESID 214 (N): CB 40.340 40.340 40.267 0.073 RESID 214 (N): H 7.714 7.714 8.134 -0.420 RESID 215 (G): N 107.004 107.004 106.440 0.564 RESID 215 (G): CA 45.683 45.683 44.868 0.815 RESID 215 (G): H 7.861 7.861 8.300 -0.439 RESID 216 (D): N 125.780 125.780 124.004 1.776 RESID 216 (D): HA 5.019 5.019 4.612 0.407 RESID 216 (D): CA 53.643 53.643 54.753 -1.110 RESID 216 (D): CB 41.561 41.561 39.524 2.037 RESID 216 (D): H 8.560 8.560 7.958 0.602 RESID 217 (R): N 115.297 115.297 120.336 -5.039 RESID 217 (R): HA 3.711 3.711 3.326 0.385 RESID 217 (R): CA 54.520 54.520 54.923 -0.404 RESID 217 (R): CB 32.116 32.116 30.562 1.554 RESID 217 (R): H 7.984 7.984 7.229 0.755 RESID 218 (W): N 119.754 119.754 120.570 -0.816 RESID 218 (W): HA 4.120 4.120 4.323 -0.203 RESID 218 (W): CA 58.387 58.387 58.343 0.044 RESID 218 (W): CB 28.372 28.372 28.460 -0.088 RESID 218 (W): H 7.368 7.368 7.342 0.026 RESID 219 (F): HA 3.919 3.919 4.728 -0.809 RESID 219 (F): CA 55.315 55.315 57.121 -1.806 RESID 219 (F): CB 37.277 37.277 37.451 -0.174 RESID 220 (L): N 122.632 122.632 123.199 -0.567 RESID 220 (L): HA 3.931 3.931 4.200 -0.269 RESID 220 (L): CA 55.315 55.315 55.063 0.252 RESID 220 (L): CB 40.790 40.790 41.662 -0.872 RESID 220 (L): H 6.447 6.447 7.077 -0.630 RESID 221 (N): N 119.503 119.503 122.153 -2.650 RESID 221 (N): HA 4.709 4.709 4.843 -0.134 RESID 221 (N): CA 52.026 52.026 52.144 -0.118 RESID 221 (N): CB 40.598 40.598 40.302 0.296 RESID 221 (N): H 8.105 8.105 8.245 -0.140 RESID 222 (R): N 116.408 116.408 117.655 -1.247 RESID 222 (R): HA 4.293 4.293 4.205 0.088 RESID 222 (R): CA 55.600 55.600 56.485 -0.885 RESID 222 (R): CB 28.997 28.997 30.028 -1.031 RESID 222 (R): H 8.099 8.099 8.124 -0.025 RESID 223 (F): N 120.398 120.398 120.005 0.393 RESID 223 (F): HA 4.813 4.813 4.711 0.102 RESID 223 (F): CA 56.081 56.081 57.684 -1.603 RESID 223 (F): CB 40.085 40.085 39.349 0.736 RESID 223 (F): H 7.842 7.842 7.524 0.318 RESID 224 (T): N 112.040 112.040 110.831 1.209 RESID 224 (T): HA 4.653 4.653 4.796 -0.143 RESID 224 (T): CA 60.708 60.708 60.126 0.582 RESID 224 (T): CB 71.000 71.000 70.043 0.957 RESID 224 (T): H 8.231 8.231 8.170 0.061 RESID 225 (T): N 116.627 116.627 114.520 2.107 RESID 225 (T): HA 4.925 4.925 4.681 0.244 RESID 225 (T): CA 59.677 59.677 60.078 -0.401 RESID 225 (T): CB 69.989 69.989 71.073 -1.084 RESID 225 (T): H 8.107 8.107 8.230 -0.123 RESID 226 (T): N 111.263 111.263 116.493 -5.230 RESID 226 (T): HA 4.727 4.727 4.572 0.155 RESID 226 (T): CA 59.740 59.740 60.950 -1.210 RESID 226 (T): CB 72.052 72.052 70.527 1.525 RESID 226 (T): H 8.481 8.481 8.213 0.268 RESID 227 (L): N 123.989 123.989 124.491 -0.502 RESID 227 (L): HA 3.986 3.986 4.150 -0.164 RESID 227 (L): CA 58.903 58.903 58.221 0.682 RESID 227 (L): CB 41.561 41.561 41.927 -0.366 RESID 227 (L): H 9.259 9.259 8.832 0.427 RESID 228 (N): N 115.183 115.183 116.993 -1.810 RESID 228 (N): HA 4.435 4.435 4.415 0.020 RESID 228 (N): CA 56.961 56.961 57.330 -0.369 RESID 228 (N): CB 38.497 38.497 38.166 0.332 RESID 228 (N): H 8.598 8.598 8.486 0.112 RESID 229 (D): N 118.746 118.746 120.464 -1.718 RESID 229 (D): HA 4.367 4.367 4.408 -0.041 RESID 229 (D): CA 57.387 57.387 57.347 0.040 RESID 229 (D): CB 40.625 40.625 40.932 -0.307 RESID 229 (D): H 7.847 7.847 7.906 -0.059 RESID 230 (F): N 120.193 120.193 120.800 -0.607 RESID 230 (F): HA 3.808 3.808 4.078 -0.270 RESID 230 (F): CA 62.747 62.747 61.933 0.814 RESID 230 (F): CB 38.753 38.753 39.174 -0.421 RESID 230 (F): H 8.547 8.547 8.362 0.185 RESID 231 (N): N 118.852 118.852 118.322 0.530 RESID 231 (N): HA 4.472 4.472 4.270 0.202 RESID 231 (N): CA 55.344 55.344 56.162 -0.818 RESID 231 (N): CB 37.391 37.391 38.072 -0.681 RESID 231 (N): H 8.727 8.727 8.521 0.206 RESID 232 (L): N 120.221 120.221 120.928 -0.707 RESID 232 (L): HA 4.065 4.065 3.952 0.113 RESID 232 (L): CA 58.152 58.152 58.363 -0.211 RESID 232 (L): CB 42.071 42.071 41.789 0.282 RESID 232 (L): H 7.516 7.516 8.400 -0.884 RESID 233 (V): N 119.649 119.649 118.300 1.349 RESID 233 (V): HA 3.604 3.604 3.542 0.062 RESID 233 (V): CA 65.864 65.864 66.055 -0.191 RESID 233 (V): CB 31.575 31.575 31.137 0.438 RESID 233 (V): H 6.987 6.987 7.996 -1.009 RESID 234 (A): N 122.056 122.056 122.225 -0.169 RESID 234 (A): HA 3.451 3.451 3.837 -0.386 RESID 234 (A): CA 55.741 55.741 55.048 0.693 RESID 234 (A): CB 16.971 16.971 18.119 -1.148 RESID 234 (A): H 8.480 8.480 8.134 0.346 RESID 235 (M): N 114.180 114.180 117.909 -3.729 RESID 235 (M): HA 4.272 4.272 4.178 0.094 RESID 235 (M): CA 59.003 59.003 58.937 0.066 RESID 235 (M): CB 32.967 32.967 32.557 0.410 RESID 235 (M): H 7.950 7.950 8.374 -0.424 RESID 236 (K): N 120.217 120.217 119.704 0.513 RESID 236 (K): HA 3.945 3.945 3.865 0.080 RESID 236 (K): CA 58.378 58.378 58.391 -0.013 RESID 236 (K): CB 31.833 31.833 32.324 -0.491 RESID 236 (K): H 7.378 7.378 8.061 -0.683 RESID 237 (Y): N 115.853 115.853 115.367 0.486 RESID 237 (Y): HA 4.462 4.462 4.696 -0.234 RESID 237 (Y): CA 58.293 58.293 56.954 1.339 RESID 237 (Y): CB 38.668 38.668 38.023 0.645 RESID 237 (Y): H 7.392 7.392 7.411 -0.019 RESID 238 (N): N 115.965 115.965 113.048 2.917 RESID 238 (N): HA 4.403 4.403 4.375 0.028 RESID 238 (N): CA 54.834 54.834 54.681 0.153 RESID 238 (N): CB 36.881 36.881 36.981 -0.100 RESID 238 (N): H 7.914 7.914 7.871 0.043 RESID 239 (Y): N 120.379 120.379 119.332 1.047 RESID 239 (Y): HA 4.675 4.675 4.681 -0.006 RESID 239 (Y): CA 57.387 57.387 57.842 -0.455 RESID 239 (Y): CB 37.788 37.788 38.654 -0.866 RESID 239 (Y): H 8.341 8.341 8.241 0.100 RESID 240 (E): N 122.559 122.559 123.679 -1.120 RESID 240 (E): HA 4.317 4.317 4.241 0.076 RESID 240 (E): CA 54.579 54.579 56.074 -1.494 RESID 240 (E): CB 30.802 30.802 29.638 1.164 RESID 240 (E): H 8.114 8.114 8.677 -0.563 RESID 241 (P): HA 4.314 4.314 4.441 -0.127 RESID 241 (P): CA 62.973 62.973 62.720 0.253 RESID 241 (P): CB 31.917 31.917 32.503 -0.586 RESID 242 (L): N 124.468 124.468 121.306 3.162 RESID 242 (L): HA 5.200 5.200 4.698 0.502 RESID 242 (L): CA 53.747 53.747 54.011 -0.264 RESID 242 (L): CB 45.560 45.560 46.155 -0.595 RESID 242 (L): H 9.650 9.650 9.381 0.269 RESID 243 (T): N 116.700 116.700 113.807 2.893 RESID 243 (T): HA 4.664 4.664 4.730 -0.066 RESID 243 (T): CA 59.429 59.429 60.138 -0.709 RESID 243 (T): CB 71.851 71.851 71.870 -0.019 RESID 243 (T): H 9.279 9.279 8.534 0.745 RESID 244 (Q): N 119.764 119.764 121.007 -1.243 RESID 244 (Q): HA 3.827 3.827 4.057 -0.230 RESID 244 (Q): CA 58.130 58.130 59.567 -1.437 RESID 244 (Q): CB 27.777 27.777 28.276 -0.499 RESID 244 (Q): H 8.959 8.959 8.855 0.104 RESID 245 (D): N 117.059 117.059 116.401 0.658 RESID 245 (D): HA 4.325 4.325 4.353 -0.028 RESID 245 (D): CA 57.301 57.301 57.064 0.237 RESID 245 (D): CB 40.029 40.029 40.417 -0.388 RESID 245 (D): H 7.838 7.838 8.788 -0.950 RESID 246 (H): N 119.076 119.076 119.148 -0.072 RESID 246 (H): HA 4.296 4.296 4.429 -0.133 RESID 246 (H): CA 58.645 58.645 59.267 -0.622 RESID 246 (H): CB 32.864 32.864 30.047 2.817 RESID 246 (H): H 7.333 7.333 7.618 -0.285 RESID 247 (V): N 118.215 118.215 120.504 -2.289 RESID 247 (V): HA 3.400 3.400 3.594 -0.194 RESID 247 (V): CA 67.257 67.257 66.783 0.474 RESID 247 (V): CB 31.010 31.010 31.835 -0.825 RESID 247 (V): H 7.565 7.565 8.483 -0.918 RESID 248 (D): N 119.651 119.651 119.329 0.322 RESID 248 (D): HA 4.358 4.358 4.306 0.052 RESID 248 (D): CA 57.557 57.557 57.316 0.241 RESID 248 (D): CB 40.027 40.027 40.967 -0.940 RESID 248 (D): H 8.142 8.142 8.039 0.103 RESID 249 (I): N 123.545 123.545 118.941 4.604 RESID 249 (I): HA 3.756 3.756 3.743 0.013 RESID 249 (I): CA 64.832 64.832 64.535 0.297 RESID 249 (I): CB 37.817 37.817 38.179 -0.362 RESID 249 (I): H 8.017 8.017 7.741 0.276 RESID 250 (L): N 117.125 117.125 117.442 -0.317 RESID 250 (L): HA 4.094 4.094 4.299 -0.205 RESID 250 (L): CA 55.004 55.004 55.626 -0.622 RESID 250 (L): CB 42.662 42.662 41.566 1.096 RESID 250 (L): H 7.217 7.217 7.589 -0.372 RESID 251 (G): N 108.388 108.388 108.909 -0.521 RESID 251 (G): CA 48.708 48.708 48.366 0.342 RESID 251 (G): H 7.794 7.794 7.845 -0.051 RESID 252 (P): HA 4.243 4.243 4.125 0.118 RESID 252 (P): CA 66.036 66.036 65.864 0.172 RESID 252 (P): CB 32.172 32.172 31.408 0.764 RESID 253 (L): N 117.852 117.852 116.519 1.333 RESID 253 (L): HA 3.866 3.866 3.852 0.014 RESID 253 (L): CA 57.301 57.301 57.271 0.030 RESID 253 (L): CB 40.539 40.539 41.133 -0.594 RESID 253 (L): H 7.344 7.344 7.912 -0.568 RESID 254 (S): N 117.191 117.191 115.792 1.399 RESID 254 (S): HA 4.154 4.154 4.171 -0.017 RESID 254 (S): CA 60.705 60.705 61.476 -0.771 RESID 254 (S): CB 63.286 63.286 62.757 0.529 RESID 254 (S): H 7.883 7.883 8.218 -0.335 RESID 255 (A): N 123.895 123.895 124.452 -0.557 RESID 255 (A): HA 4.078 4.078 4.134 -0.056 RESID 255 (A): CA 54.749 54.749 54.335 0.414 RESID 255 (A): CB 17.992 17.992 18.285 -0.293 RESID 255 (A): H 8.592 8.592 7.775 0.817 RESID 256 (Q): N 116.528 116.528 114.783 1.745 RESID 256 (Q): HA 4.011 4.011 4.106 -0.095 RESID 256 (Q): CA 58.634 58.634 57.821 0.813 RESID 256 (Q): CB 28.939 28.939 29.389 -0.450 RESID 256 (Q): H 7.744 7.744 8.076 -0.332 RESID 257 (T): N 103.056 103.056 106.284 -3.228 RESID 257 (T): HA 4.277 4.277 4.542 -0.265 RESID 257 (T): CA 62.236 62.236 61.336 0.901 RESID 257 (T): CB 72.277 72.277 71.155 1.122 RESID 257 (T): H 7.401 7.401 7.391 0.010 RESID 258 (G): N 111.697 111.697 111.181 0.516 RESID 258 (G): CA 45.900 45.900 45.592 0.308 RESID 258 (G): H 8.113 8.113 8.094 0.019 RESID 259 (I): N 120.078 120.078 121.941 -1.863 RESID 259 (I): HA 4.451 4.451 4.351 0.100 RESID 259 (I): CA 58.903 58.903 59.953 -1.050 RESID 259 (I): CB 38.497 38.497 39.417 -0.920 RESID 259 (I): H 7.598 7.598 7.659 -0.061 RESID 260 (A): N 107.454 107.454 130.207 -22.753 RESID 260 (A): HA 4.178 4.178 4.281 -0.103 RESID 260 (A): CA 52.622 52.622 52.517 0.105 RESID 260 (A): CB 18.417 18.417 19.638 -1.221 RESID 260 (A): H 9.477 9.477 8.761 0.716 RESID 261 (V): N 124.569 124.569 122.580 1.989 RESID 261 (V): HA 4.095 4.095 3.831 0.264 RESID 261 (V): CA 66.637 66.637 65.660 0.977 RESID 261 (V): CB 31.575 31.575 31.923 -0.348 RESID 261 (V): H 8.927 8.927 8.842 0.085 RESID 262 (L): N 117.285 117.285 118.346 -1.061 RESID 262 (L): HA 3.827 3.827 4.013 -0.186 RESID 262 (L): CA 58.067 58.067 57.198 0.869 RESID 262 (L): CB 39.774 39.774 40.931 -1.157 RESID 262 (L): H 8.949 8.949 8.083 0.866 RESID 263 (D): N 120.854 120.854 121.139 -0.285 RESID 263 (D): HA 4.639 4.639 4.712 -0.073 RESID 263 (D): CA 57.131 57.131 57.334 -0.203 RESID 263 (D): CB 39.178 39.178 40.486 -1.308 RESID 263 (D): H 7.011 7.011 7.888 -0.877 RESID 264 (M): N 124.661 124.661 120.500 4.161 RESID 264 (M): HA 4.343 4.343 4.177 0.166 RESID 264 (M): CA 57.131 57.131 57.746 -0.615 RESID 264 (M): CB 31.172 31.172 31.893 -0.721 RESID 264 (M): H 8.025 8.025 8.057 -0.032 RESID 265 (C): N 117.740 117.740 118.674 -0.934 RESID 265 (C): HA 3.534 3.534 3.755 -0.221 RESID 265 (C): CA 64.317 64.317 63.500 0.817 RESID 265 (C): CB 25.564 25.564 26.061 -0.497 RESID 265 (C): H 8.703 8.703 8.428 0.275 RESID 266 (A): N 123.346 123.346 122.443 0.903 RESID 266 (A): HA 3.884 3.884 4.069 -0.185 RESID 266 (A): CA 55.174 55.174 55.200 -0.026 RESID 266 (A): CB 17.911 17.911 18.041 -0.130 RESID 266 (A): H 7.745 7.745 8.106 -0.361 RESID 267 (A): N 122.668 122.668 122.642 0.026 RESID 267 (A): HA 4.236 4.236 4.097 0.139 RESID 267 (A): CA 54.778 54.778 55.032 -0.254 RESID 267 (A): CB 18.247 18.247 18.465 -0.218 RESID 267 (A): H 7.513 7.513 8.316 -0.803 RESID 268 (L): N 119.844 119.844 120.305 -0.461 RESID 268 (L): HA 3.924 3.924 3.954 -0.030 RESID 268 (L): CA 57.613 57.613 57.753 -0.140 RESID 268 (L): CB 40.681 40.681 40.729 -0.048 RESID 268 (L): H 8.304 8.304 8.543 -0.239 RESID 269 (K): N 119.140 119.140 118.534 0.606 RESID 269 (K): HA 3.629 3.629 3.935 -0.306 RESID 269 (K): CA 60.279 60.279 59.802 0.477 RESID 269 (K): CB 33.052 33.052 32.525 0.527 RESID 269 (K): H 8.881 8.881 8.545 0.336 RESID 270 (E): N 116.647 116.647 118.482 -1.835 RESID 270 (E): HA 4.085 4.085 4.235 -0.150 RESID 270 (E): CA 58.903 58.903 58.594 0.309 RESID 270 (E): CB 29.223 29.223 30.052 -0.829 RESID 270 (E): H 7.107 7.107 7.890 -0.783 RESID 271 (L): N 120.657 120.657 121.021 -0.364 RESID 271 (L): HA 3.992 3.992 4.022 -0.030 RESID 271 (L): CA 57.872 57.872 57.930 -0.058 RESID 271 (L): CB 42.326 42.326 41.883 0.443 RESID 271 (L): H 7.757 7.757 8.252 -0.495 RESID 272 (L): N 119.651 119.651 118.243 1.408 RESID 272 (L): HA 3.535 3.535 3.913 -0.378 RESID 272 (L): CA 57.356 57.356 56.665 0.691 RESID 272 (L): CB 40.880 40.880 42.044 -1.165 RESID 272 (L): H 8.336 8.336 8.288 0.048 RESID 273 (Q): N 113.087 113.087 115.591 -2.504 RESID 273 (Q): HA 4.099 4.099 4.191 -0.092 RESID 273 (Q): CA 58.387 58.387 56.527 1.860 RESID 273 (Q): CB 30.159 30.159 31.446 -1.287 RESID 273 (Q): H 7.422 7.422 7.689 -0.267 RESID 274 (N): N 113.925 113.925 115.226 -1.301 RESID 274 (N): HA 4.921 4.921 4.950 -0.029 RESID 274 (N): CA 53.747 53.747 53.867 -0.120 RESID 274 (N): CB 40.625 40.625 42.128 -1.503 RESID 274 (N): H 8.388 8.388 8.558 -0.170 RESID 275 (G): N 109.040 109.040 108.899 0.141 RESID 275 (G): CA 44.709 44.709 44.464 0.245 RESID 275 (G): H 7.698 7.698 7.937 -0.239 RESID 276 (M): N 115.183 115.183 117.402 -2.219 RESID 276 (M): HA 4.434 4.434 4.075 0.359 RESID 276 (M): CA 56.791 56.791 56.263 0.528 RESID 276 (M): CB 33.637 33.637 32.296 1.341 RESID 276 (M): H 8.599 8.599 8.560 0.039 RESID 277 (N): N 118.020 118.020 118.770 -0.750 RESID 277 (N): HA 4.301 4.301 4.624 -0.323 RESID 277 (N): CA 53.983 53.983 54.619 -0.636 RESID 277 (N): CB 37.987 37.987 38.763 -0.776 RESID 277 (N): H 9.033 9.033 8.624 0.409 RESID 278 (G): N 104.906 104.906 105.554 -0.648 RESID 278 (G): CA 45.645 45.645 45.017 0.628 RESID 278 (G): H 8.538 8.538 8.163 0.375 RESID 279 (R): N 120.056 120.056 120.254 -0.198 RESID 279 (R): HA 4.237 4.237 4.591 -0.354 RESID 279 (R): CA 55.344 55.344 54.560 0.784 RESID 279 (R): CB 31.491 31.491 33.105 -1.614 RESID 279 (R): H 7.257 7.257 7.606 -0.349 RESID 280 (T): N 106.223 106.223 112.289 -6.066 RESID 280 (T): HA 5.028 5.028 5.333 -0.305 RESID 280 (T): CA 59.684 59.684 61.054 -1.370 RESID 280 (T): CB 72.787 72.787 71.507 1.280 RESID 280 (T): H 7.726 7.726 8.280 -0.554 RESID 281 (I): N 121.214 121.214 120.801 0.413 RESID 281 (I): HA 4.301 4.301 4.569 -0.268 RESID 281 (I): CA 62.066 62.066 60.729 1.337 RESID 281 (I): CB 40.539 40.539 41.620 -1.081 RESID 281 (I): H 8.761 8.761 8.834 -0.073 RESID 282 (L): N 128.347 128.347 125.213 3.134 RESID 282 (L): HA 3.850 3.850 3.874 -0.024 RESID 282 (L): CA 55.344 55.344 55.814 -0.470 RESID 282 (L): CB 40.539 40.539 39.592 0.947 RESID 282 (L): H 9.905 9.905 9.589 0.316 RESID 283 (G): N 103.322 103.322 102.990 0.332 RESID 283 (G): CA 45.645 45.645 44.728 0.917 RESID 283 (G): H 8.937 8.937 8.688 0.249 RESID 284 (S): N 116.619 116.619 116.494 0.125 RESID 284 (S): HA 4.950 4.950 4.968 -0.018 RESID 284 (S): CA 56.961 56.961 56.997 -0.036 RESID 284 (S): CB 65.044 65.044 65.853 -0.809 RESID 284 (S): H 8.612 8.612 8.210 0.402 RESID 285 (T): N 114.513 114.513 113.992 0.521 RESID 285 (T): HA 4.598 4.598 4.495 0.103 RESID 285 (T): CA 61.739 61.739 63.346 -1.607 RESID 285 (T): CB 69.214 69.214 69.239 -0.025 RESID 285 (T): H 8.601 8.601 8.751 -0.150 RESID 286 (I): N 117.511 117.511 115.723 1.788 RESID 286 (I): HA 4.496 4.496 4.525 -0.029 RESID 286 (I): CA 59.173 59.173 58.981 0.192 RESID 286 (I): CB 41.887 41.887 41.106 0.781 RESID 286 (I): H 7.931 7.931 7.271 0.660 RESID 287 (L): N 121.101 121.101 120.486 0.615 RESID 287 (L): HA 4.157 4.157 4.161 -0.004 RESID 287 (L): CA 54.520 54.520 54.842 -0.322 RESID 287 (L): CB 40.083 40.083 42.659 -2.576 RESID 287 (L): H 8.025 8.025 8.112 -0.087 RESID 288 (E): HA 3.720 3.720 4.255 -0.535 RESID 288 (E): CA 55.770 55.770 54.548 1.222 RESID 288 (E): CB 29.904 29.904 32.717 -2.813 RESID 289 (D): N 121.287 121.287 120.260 1.027 RESID 289 (D): HA 4.513 4.513 4.602 -0.089 RESID 289 (D): CA 52.281 52.281 53.728 -1.447 RESID 289 (D): CB 42.922 42.922 41.395 1.527 RESID 289 (D): H 8.014 8.014 8.541 -0.527 RESID 290 (E): N 118.245 118.245 119.930 -1.685 RESID 290 (E): HA 3.904 3.904 3.998 -0.094 RESID 290 (E): CA 57.614 57.614 57.591 0.023 RESID 290 (E): CB 30.499 30.499 29.847 0.652 RESID 290 (E): H 7.432 7.432 7.817 -0.385 RESID 291 (F): N 120.606 120.606 118.934 1.672 RESID 291 (F): HA 4.838 4.838 4.515 0.323 RESID 291 (F): CA 56.536 56.536 57.892 -1.356 RESID 291 (F): CB 39.774 39.774 39.575 0.199 RESID 291 (F): H 8.835 8.835 7.828 1.007 RESID 292 (T): N 111.349 111.349 115.842 -4.493 RESID 292 (T): HA 4.670 4.670 4.421 0.249 RESID 292 (T): CA 59.344 59.344 60.152 -0.808 RESID 292 (T): CB 69.299 69.299 68.593 0.706 RESID 292 (T): H 8.757 8.757 8.147 0.610 RESID 293 (P): HA 3.988 3.988 4.550 -0.562 RESID 293 (P): CA 65.606 65.606 62.562 3.044 RESID 293 (P): CB 31.321 31.321 32.376 -1.055 RESID 294 (F): N 114.627 114.627 111.703 2.924 RESID 294 (F): HA 4.201 4.201 4.106 0.095 RESID 294 (F): CA 59.676 59.676 58.189 1.487 RESID 294 (F): CB 38.582 38.582 36.839 1.743 RESID 294 (F): H 7.310 7.310 8.855 -1.545 RESID 295 (D): N 120.210 120.210 119.512 0.698 RESID 295 (D): HA 4.404 4.404 4.407 -0.003 RESID 295 (D): CA 57.098 57.098 56.017 1.081 RESID 295 (D): CB 41.475 41.475 41.513 -0.038 RESID 295 (D): H 7.837 7.837 8.745 -0.908 RESID 296 (V): N 119.070 119.070 110.230 8.840 RESID 296 (V): HA 3.602 3.602 4.399 -0.797 RESID 296 (V): CA 66.491 66.491 61.529 4.962 RESID 296 (V): CB 31.605 31.605 31.050 0.555 RESID 296 (V): H 7.945 7.945 7.618 0.327 RESID 297 (V): N 119.540 119.540 117.613 1.927 RESID 297 (V): HA 3.601 3.601 4.143 -0.542 RESID 297 (V): CA 66.379 66.379 64.269 2.110 RESID 297 (V): CB 31.605 31.605 31.631 -0.026 RESID 297 (V): H 8.109 8.109 7.242 0.867 RESID 298 (R): N 119.680 119.680 120.560 -0.880 RESID 298 (R): HA 4.010 4.010 4.206 -0.196 RESID 298 (R): CA 58.634 58.634 55.208 3.426 RESID 298 (R): CB 30.028 30.028 27.655 2.373 RESID 298 (R): H 7.710 7.710 8.329 -0.619 RESID 299 (Q): N 117.786 117.786 114.554 3.232 RESID 299 (Q): HA 4.158 4.158 3.873 0.285 RESID 299 (Q): CA 57.557 57.557 56.872 0.685 RESID 299 (Q): CB 29.308 29.308 26.054 3.254 RESID 299 (Q): H 8.033 8.033 8.712 -0.679 RESID 300 (C): N 115.786 115.786 117.510 -1.724 RESID 300 (C): HA 4.470 4.470 4.475 -0.005 RESID 300 (C): CA 59.934 59.934 59.781 0.153 RESID 300 (C): CB 28.293 28.293 26.438 1.855 RESID 300 (C): H 8.071 8.071 7.808 0.263 RESID 301 (S): N 116.258 116.258 114.588 1.670 RESID 301 (S): HA 4.407 4.407 4.250 0.157 RESID 301 (S): CA 59.485 59.485 60.270 -0.785 RESID 301 (S): CB 63.286 63.286 63.102 0.184 RESID 301 (S): H 7.883 7.883 8.463 -0.580 RESID 302 (G): N 110.709 110.709 107.659 3.050 RESID 302 (G): CA 45.239 45.239 45.289 -0.050 RESID 302 (G): H 8.355 8.355 7.470 0.885 RESID 303 (V): N 119.189 119.189 117.459 1.730 RESID 303 (V): HA 4.057 4.057 3.970 0.087 RESID 303 (V): CA 62.236 62.236 63.763 -1.527 RESID 303 (V): CB 32.626 32.626 31.865 0.761 RESID 303 (V): H 7.710 7.710 7.871 -0.161 RESID 304 (T): N 118.009 118.009 112.066 5.943 RESID 304 (T): HA 4.279 4.279 4.214 0.065 RESID 304 (T): CA 61.556 61.556 61.035 0.521 RESID 304 (T): CB 69.894 69.894 70.249 -0.355 RESID 304 (T): H 8.109 8.109 7.043 1.066 RESID 305 (F): N 123.287 123.287 117.898 5.389 RESID 305 (F): HA 4.605 4.605 4.859 -0.254 RESID 305 (F): CA 57.727 57.727 56.979 0.748 RESID 305 (F): CB 39.859 39.859 41.516 -1.657 RESID 305 (F): H 8.298 8.298 8.243 0.055 N HA C CA CB H RESID 189 (Q): 5.037 -0.136 ----- 0.228 -0.047 0.355 RESID 190 (T): 6.230 -0.302 ----- 0.814 0.013 0.214 RESID 191 (A): 1.993 0.061 ----- -1.245 0.263 0.277 RESID 192 (Q): 1.402 -0.013 ----- -0.686 0.257 0.176 RESID 193 (A): 3.357 -0.202 ----- 0.358 -0.290 -0.180 RESID 194 (A): 2.198 -0.868 ----- 1.041 -1.474 -0.300 RESID 195 (G): -0.557 ----- ----- 0.087 ----- -0.126 RESID 196 (T): 1.647 0.214 ----- -1.018 1.252 0.234 RESID 197 (D): 1.591 0.114 ----- -0.948 0.072 0.043 RESID 198 (T): 5.379 0.393 ----- -1.995 1.988 0.261 RESID 199 (T): 4.890 -0.352 ----- -0.067 -0.091 0.080 RESID 200 (I): -1.719 -0.394 ----- 1.628 1.024 0.175 RESID 201 (T): 7.205 -0.477 ----- -0.153 -1.176 -0.377 RESID 202 (L): -1.537 -0.344 ----- -0.435 1.907 0.369 RESID 203 (N): -0.114 -0.016 ----- -1.737 -0.804 -1.067 RESID 204 (V): 1.263 0.217 ----- -0.307 -0.224 0.070 RESID 205 (L): -2.884 0.008 ----- 0.162 1.665 0.007 RESID 206 (A): -1.775 -0.239 ----- 0.962 -0.263 -0.284 RESID 207 (W): 0.141 -0.131 ----- -1.079 -0.718 -0.093 RESID 208 (L): ----- -0.257 ----- -0.056 -0.586 -0.235 RESID 209 (Y): -1.431 -0.164 ----- 2.963 1.317 0.106 RESID 210 (A): 1.238 -0.004 ----- 0.149 -0.330 0.168 RESID 211 (A): 2.053 0.050 ----- 0.819 -0.101 0.820 RESID 212 (V): 0.954 0.027 ----- 0.125 -0.198 0.142 RESID 213 (I): 6.965 -0.156 ----- 1.194 -0.028 0.380 RESID 214 (N): 0.384 -0.044 ----- -0.166 0.073 -0.420 RESID 215 (G): 0.564 ----- ----- 0.815 ----- -0.439 RESID 216 (D): 1.776 0.407 ----- -1.110 2.037 0.602 RESID 217 (R): -5.039 0.385 ----- -0.404 1.554 0.755 RESID 218 (W): -0.816 -0.203 ----- 0.044 -0.088 0.026 RESID 219 (F): ----- -0.809 ----- -1.806 -0.174 ----- RESID 220 (L): -0.567 -0.269 ----- 0.252 -0.872 -0.630 RESID 221 (N): -2.650 -0.134 ----- -0.118 0.296 -0.140 RESID 222 (R): -1.247 0.088 ----- -0.885 -1.031 -0.025 RESID 223 (F): 0.393 0.102 ----- -1.603 0.736 0.318 RESID 224 (T): 1.209 -0.143 ----- 0.582 0.957 0.061 RESID 225 (T): 2.107 0.244 ----- -0.401 -1.084 -0.123 RESID 226 (T): -5.230 0.155 ----- -1.210 1.525 0.268 RESID 227 (L): -0.502 -0.164 ----- 0.682 -0.366 0.427 RESID 228 (N): -1.810 0.020 ----- -0.369 0.332 0.112 RESID 229 (D): -1.718 -0.041 ----- 0.040 -0.307 -0.059 RESID 230 (F): -0.607 -0.270 ----- 0.814 -0.421 0.185 RESID 231 (N): 0.530 0.202 ----- -0.818 -0.681 0.206 RESID 232 (L): -0.707 0.113 ----- -0.211 0.282 -0.884 RESID 233 (V): 1.349 0.062 ----- -0.191 0.438 -1.009 RESID 234 (A): -0.169 -0.386 ----- 0.693 -1.148 0.346 RESID 235 (M): -3.729 0.094 ----- 0.066 0.410 -0.424 RESID 236 (K): 0.513 0.080 ----- -0.013 -0.491 -0.683 RESID 237 (Y): 0.486 -0.234 ----- 1.339 0.645 -0.019 RESID 238 (N): 2.917 0.028 ----- 0.153 -0.100 0.043 RESID 239 (Y): 1.047 -0.006 ----- -0.455 -0.866 0.100 RESID 240 (E): -1.120 0.076 ----- -1.494 1.164 -0.563 RESID 241 (P): ----- -0.127 ----- 0.253 -0.586 ----- RESID 242 (L): 3.162 0.502 ----- -0.264 -0.595 0.269 RESID 243 (T): 2.893 -0.066 ----- -0.709 -0.019 0.745 RESID 244 (Q): -1.243 -0.230 ----- -1.437 -0.499 0.104 RESID 245 (D): 0.658 -0.028 ----- 0.237 -0.388 -0.950 RESID 246 (H): -0.072 -0.133 ----- -0.622 2.817 -0.285 RESID 247 (V): -2.289 -0.194 ----- 0.474 -0.825 -0.918 RESID 248 (D): 0.322 0.052 ----- 0.241 -0.940 0.103 RESID 249 (I): 4.604 0.013 ----- 0.297 -0.362 0.276 RESID 250 (L): -0.317 -0.205 ----- -0.622 1.096 -0.372 RESID 251 (G): -0.521 ----- ----- 0.342 ----- -0.051 RESID 252 (P): ----- 0.118 ----- 0.172 0.764 ----- RESID 253 (L): 1.333 0.014 ----- 0.030 -0.594 -0.568 RESID 254 (S): 1.399 -0.017 ----- -0.771 0.529 -0.335 RESID 255 (A): -0.557 -0.056 ----- 0.414 -0.293 0.817 RESID 256 (Q): 1.745 -0.095 ----- 0.813 -0.450 -0.332 RESID 257 (T): -3.228 -0.265 ----- 0.901 1.122 0.010 RESID 258 (G): 0.516 ----- ----- 0.308 ----- 0.019 RESID 259 (I): -1.863 0.100 ----- -1.050 -0.920 -0.061 RESID 260 (A): -22.753 -0.103 ----- 0.105 -1.221 0.716 RESID 261 (V): 1.989 0.264 ----- 0.977 -0.348 0.085 RESID 262 (L): -1.061 -0.186 ----- 0.869 -1.157 0.866 RESID 263 (D): -0.285 -0.073 ----- -0.203 -1.308 -0.877 RESID 264 (M): 4.161 0.166 ----- -0.615 -0.721 -0.032 RESID 265 (C): -0.934 -0.221 ----- 0.817 -0.497 0.275 RESID 266 (A): 0.903 -0.185 ----- -0.026 -0.130 -0.361 RESID 267 (A): 0.026 0.139 ----- -0.254 -0.218 -0.803 RESID 268 (L): -0.461 -0.030 ----- -0.140 -0.048 -0.239 RESID 269 (K): 0.606 -0.306 ----- 0.477 0.527 0.336 RESID 270 (E): -1.835 -0.150 ----- 0.309 -0.829 -0.783 RESID 271 (L): -0.364 -0.030 ----- -0.058 0.443 -0.495 RESID 272 (L): 1.408 -0.378 ----- 0.691 -1.165 0.048 RESID 273 (Q): -2.504 -0.092 ----- 1.860 -1.287 -0.267 RESID 274 (N): -1.301 -0.029 ----- -0.120 -1.503 -0.170 RESID 275 (G): 0.141 ----- ----- 0.245 ----- -0.239 RESID 276 (M): -2.219 0.359 ----- 0.528 1.341 0.039 RESID 277 (N): -0.750 -0.323 ----- -0.636 -0.776 0.409 RESID 278 (G): -0.648 ----- ----- 0.628 ----- 0.375 RESID 279 (R): -0.198 -0.354 ----- 0.784 -1.614 -0.349 RESID 280 (T): -6.066 -0.305 ----- -1.370 1.280 -0.554 RESID 281 (I): 0.413 -0.268 ----- 1.337 -1.081 -0.073 RESID 282 (L): 3.134 -0.024 ----- -0.470 0.947 0.316 RESID 283 (G): 0.332 ----- ----- 0.917 ----- 0.249 RESID 284 (S): 0.125 -0.018 ----- -0.036 -0.809 0.402 RESID 285 (T): 0.521 0.103 ----- -1.607 -0.025 -0.150 RESID 286 (I): 1.788 -0.029 ----- 0.192 0.781 0.660 RESID 287 (L): 0.615 -0.004 ----- -0.322 -2.576 -0.087 RESID 288 (E): ----- -0.535 ----- 1.222 -2.813 ----- RESID 289 (D): 1.027 -0.089 ----- -1.447 1.527 -0.527 RESID 290 (E): -1.685 -0.094 ----- 0.023 0.652 -0.385 RESID 291 (F): 1.672 0.323 ----- -1.356 0.199 1.007 RESID 292 (T): -4.493 0.249 ----- -0.808 0.706 0.610 RESID 293 (P): ----- -0.562 ----- 3.044 -1.055 ----- RESID 294 (F): 2.924 0.095 ----- 1.487 1.743 -1.545 RESID 295 (D): 0.698 -0.003 ----- 1.081 -0.038 -0.908 RESID 296 (V): 8.840 -0.797 ----- 4.962 0.555 0.327 RESID 297 (V): 1.927 -0.542 ----- 2.110 -0.026 0.867 RESID 298 (R): -0.880 -0.196 ----- 3.426 2.373 -0.619 RESID 299 (Q): 3.232 0.285 ----- 0.685 3.254 -0.679 RESID 300 (C): -1.724 -0.005 ----- 0.153 1.855 0.263 RESID 301 (S): 1.670 0.157 ----- -0.785 0.184 -0.580 RESID 302 (G): 3.050 ----- ----- -0.050 ----- 0.885 RESID 303 (V): 1.730 0.087 ----- -1.527 0.761 -0.161 RESID 304 (T): 5.943 0.065 ----- 0.521 -0.355 1.066 RESID 305 (F): 5.389 -0.254 ----- 0.748 -1.657 0.055 DATA CS_STAT_INFO N RMS: 3.372 ppm Count: 112 Average Difference: -0.384 +/- 3.365 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 125 Average Difference: 0.049 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.081 ppm Count: 118 Average Difference: -0.089 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 1.056 ppm Count: 110 Average Difference: -0.024 +/- 1.060 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 113 Average Difference: 0.030 +/- 0.487 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 188 (R): N 121.886 121.886 121.737 0.149 RESID 188 (R): HA 4.242 4.242 3.959 0.283 RESID 188 (R): CA 56.487 56.487 59.170 -2.683 RESID 188 (R): CB 30.857 30.857 30.469 0.388 RESID 188 (R): H 8.475 8.475 8.702 -0.227 RESID 189 (Q): N 121.336 121.336 117.063 4.273 RESID 189 (Q): HA 4.302 4.302 4.145 0.157 RESID 189 (Q): CA 56.366 56.366 58.281 -1.915 RESID 189 (Q): CB 29.254 29.254 28.894 0.360 RESID 189 (Q): H 8.553 8.553 8.468 0.085 RESID 190 (T): N 115.273 115.273 110.973 4.300 RESID 190 (T): HA 4.275 4.275 4.420 -0.145 RESID 190 (T): CA 62.066 62.066 62.909 -0.843 RESID 190 (T): CB 69.894 69.894 69.501 0.393 RESID 190 (T): H 8.123 8.123 7.640 0.483 RESID 191 (A): N 126.029 126.029 124.908 1.121 RESID 191 (A): HA 4.247 4.247 4.000 0.247 RESID 191 (A): CA 52.537 52.537 54.739 -2.202 RESID 191 (A): CB 19.183 19.183 17.763 1.420 RESID 191 (A): H 8.284 8.284 8.544 -0.260 RESID 192 (Q): N 119.614 119.614 117.864 1.750 RESID 192 (Q): HA 4.217 4.217 4.033 0.184 RESID 192 (Q): CA 55.685 55.685 57.790 -2.105 RESID 192 (Q): CB 29.513 29.513 28.337 1.176 RESID 192 (Q): H 8.287 8.287 8.535 -0.248 RESID 193 (A): N 125.571 125.571 119.820 5.751 RESID 193 (A): HA 4.246 4.246 4.309 -0.063 RESID 193 (A): CA 52.537 52.537 52.526 0.011 RESID 193 (A): CB 19.268 19.268 19.454 -0.186 RESID 193 (A): H 8.271 8.271 7.522 0.749 RESID 194 (A): N 123.461 123.461 120.721 2.740 RESID 194 (A): HA 4.250 4.250 4.193 0.057 RESID 194 (A): CA 52.593 52.593 52.584 0.009 RESID 194 (A): CB 19.324 19.324 16.947 2.377 RESID 194 (A): H 8.275 8.275 7.553 0.722 RESID 195 (G): N 108.312 108.312 110.026 -1.714 RESID 195 (G): CA 45.219 45.219 45.413 -0.194 RESID 195 (G): H 8.328 8.328 8.180 0.148 RESID 196 (T): N 112.710 112.710 111.155 1.555 RESID 196 (T): HA 4.334 4.334 4.531 -0.197 RESID 196 (T): CA 61.471 61.471 61.158 0.313 RESID 196 (T): CB 69.894 69.894 70.625 -0.731 RESID 196 (T): H 7.998 7.998 7.878 0.120 RESID 197 (D): N 122.862 122.862 123.152 -0.290 RESID 197 (D): HA 4.609 4.609 4.499 0.110 RESID 197 (D): CA 54.262 54.262 55.883 -1.621 RESID 197 (D): CB 41.135 41.135 41.588 -0.453 RESID 197 (D): H 8.404 8.404 8.474 -0.070 RESID 198 (T): N 114.709 114.709 108.851 5.858 RESID 198 (T): HA 4.400 4.400 4.167 0.233 RESID 198 (T): CA 61.223 61.223 62.775 -1.552 RESID 198 (T): CB 70.490 70.490 68.581 1.909 RESID 198 (T): H 7.895 7.895 7.824 0.071 RESID 199 (T): N 122.785 122.785 115.903 6.882 RESID 199 (T): HA 3.961 3.961 4.514 -0.553 RESID 199 (T): CA 63.286 63.286 61.442 1.844 RESID 199 (T): CB 68.958 68.958 70.311 -1.353 RESID 199 (T): H 8.354 8.354 8.186 0.168 RESID 200 (I): N 127.902 127.902 128.985 -1.083 RESID 200 (I): HA 3.807 3.807 4.145 -0.338 RESID 200 (I): CA 60.965 60.965 58.913 2.052 RESID 200 (I): CB 35.860 35.860 34.913 0.946 RESID 200 (I): H 9.362 9.362 9.284 0.078 RESID 201 (T): N 130.379 130.379 122.879 7.500 RESID 201 (T): HA 3.521 3.521 4.067 -0.546 RESID 201 (T): CA 66.637 66.637 66.954 -0.317 RESID 201 (T): CB 67.411 67.411 68.575 -1.164 RESID 201 (T): H 7.834 7.834 8.121 -0.287 RESID 202 (L): N 120.049 120.049 121.804 -1.755 RESID 202 (L): HA 3.715 3.715 4.110 -0.395 RESID 202 (L): CA 58.387 58.387 58.715 -0.328 RESID 202 (L): CB 43.148 43.148 41.718 1.430 RESID 202 (L): H 8.913 8.913 8.610 0.303 RESID 203 (N): N 117.390 117.390 117.447 -0.057 RESID 203 (N): HA 4.594 4.594 4.767 -0.173 RESID 203 (N): CA 54.520 54.520 55.736 -1.216 RESID 203 (N): CB 37.246 37.246 38.238 -0.992 RESID 203 (N): H 6.926 6.926 8.073 -1.147 RESID 204 (V): N 123.434 123.434 122.600 0.834 RESID 204 (V): HA 4.242 4.242 4.017 0.225 RESID 204 (V): CA 66.236 66.236 66.700 -0.464 RESID 204 (V): CB 31.605 31.605 31.899 -0.294 RESID 204 (V): H 7.660 7.660 7.781 -0.121 RESID 205 (L): N 117.301 117.301 120.077 -2.776 RESID 205 (L): HA 3.945 3.945 3.946 -0.001 RESID 205 (L): CA 58.408 58.408 58.268 0.140 RESID 205 (L): CB 42.918 42.918 41.261 1.657 RESID 205 (L): H 8.573 8.573 8.618 -0.045 RESID 206 (A): N 120.290 120.290 122.172 -1.882 RESID 206 (A): HA 4.012 4.012 4.201 -0.189 RESID 206 (A): CA 56.195 56.195 55.421 0.774 RESID 206 (A): CB 17.911 17.911 18.385 -0.474 RESID 206 (A): H 8.188 8.188 8.421 -0.233 RESID 207 (W): N 121.219 121.219 121.039 0.180 RESID 207 (W): HA 4.110 4.110 4.227 -0.117 RESID 207 (W): CA 61.224 61.224 62.334 -1.110 RESID 207 (W): CB 28.712 28.712 29.417 -0.705 RESID 207 (W): H 8.406 8.406 8.463 -0.057 RESID 208 (L): HA 3.517 3.517 3.597 -0.080 RESID 208 (L): CA 57.897 57.897 57.897 0.000 RESID 208 (L): CB 40.880 40.880 41.356 -0.476 RESID 208 (L): H 8.620 8.620 8.755 -0.135 RESID 209 (Y): N 117.656 117.656 119.357 -1.701 RESID 209 (Y): HA 3.956 3.956 4.107 -0.151 RESID 209 (Y): CA 64.704 64.704 61.976 2.728 RESID 209 (Y): CB 38.793 38.793 37.627 1.166 RESID 209 (Y): H 8.368 8.368 8.511 -0.143 RESID 210 (A): N 122.658 122.658 121.351 1.307 RESID 210 (A): HA 3.837 3.837 3.794 0.043 RESID 210 (A): CA 55.036 55.036 54.895 0.141 RESID 210 (A): CB 17.311 17.311 17.631 -0.320 RESID 210 (A): H 8.461 8.461 8.434 0.027 RESID 211 (A): N 123.868 123.868 121.741 2.127 RESID 211 (A): HA 3.761 3.761 3.725 0.036 RESID 211 (A): CA 55.551 55.551 54.747 0.804 RESID 211 (A): CB 17.992 17.992 18.107 -0.115 RESID 211 (A): H 8.564 8.564 7.770 0.794 RESID 212 (V): N 119.783 119.783 119.763 0.020 RESID 212 (V): HA 3.487 3.487 3.654 -0.167 RESID 212 (V): CA 66.576 66.576 66.797 -0.221 RESID 212 (V): CB 31.575 31.575 31.534 0.041 RESID 212 (V): H 8.008 8.008 8.007 0.001 RESID 213 (I): N 124.428 124.428 118.287 6.141 RESID 213 (I): HA 3.559 3.559 3.666 -0.107 RESID 213 (I): CA 65.526 65.526 64.697 0.829 RESID 213 (I): CB 37.902 37.902 37.648 0.255 RESID 213 (I): H 8.576 8.576 8.310 0.266 RESID 214 (N): N 116.563 116.563 116.045 0.518 RESID 214 (N): HA 4.565 4.565 4.579 -0.014 RESID 214 (N): CA 54.579 54.579 54.956 -0.378 RESID 214 (N): CB 40.340 40.340 40.343 -0.003 RESID 214 (N): H 7.714 7.714 8.058 -0.344 RESID 215 (G): N 107.004 107.004 106.419 0.585 RESID 215 (G): CA 45.683 45.683 45.125 0.558 RESID 215 (G): H 7.861 7.861 8.381 -0.520 RESID 216 (D): N 125.780 125.780 124.852 0.928 RESID 216 (D): HA 5.019 5.019 4.562 0.457 RESID 216 (D): CA 53.643 53.643 55.094 -1.451 RESID 216 (D): CB 41.561 41.561 40.270 1.291 RESID 216 (D): H 8.560 8.560 7.860 0.700 RESID 217 (R): N 115.297 115.297 120.231 -4.934 RESID 217 (R): HA 3.711 3.711 3.230 0.481 RESID 217 (R): CA 54.520 54.520 55.209 -0.689 RESID 217 (R): CB 32.116 32.116 30.909 1.207 RESID 217 (R): H 7.984 7.984 7.561 0.423 RESID 218 (W): N 119.754 119.754 120.315 -0.561 RESID 218 (W): HA 4.120 4.120 4.272 -0.152 RESID 218 (W): CA 58.387 58.387 57.592 0.795 RESID 218 (W): CB 28.372 28.372 28.369 0.003 RESID 218 (W): H 7.368 7.368 7.290 0.078 RESID 219 (F): HA 3.919 3.919 4.640 -0.721 RESID 219 (F): CA 55.315 55.315 56.547 -1.232 RESID 219 (F): CB 37.277 37.277 37.597 -0.320 RESID 220 (L): N 122.632 122.632 121.351 1.281 RESID 220 (L): HA 3.931 3.931 4.091 -0.160 RESID 220 (L): CA 55.315 55.315 55.515 -0.200 RESID 220 (L): CB 40.790 40.790 41.792 -1.002 RESID 220 (L): H 6.447 6.447 7.179 -0.732 RESID 221 (N): N 119.503 119.503 118.184 1.319 RESID 221 (N): HA 4.709 4.709 4.777 -0.068 RESID 221 (N): CA 52.026 52.026 52.025 0.001 RESID 221 (N): CB 40.598 40.598 40.329 0.269 RESID 221 (N): H 8.105 8.105 8.373 -0.268 RESID 222 (R): N 116.408 116.408 118.014 -1.606 RESID 222 (R): HA 4.293 4.293 4.252 0.041 RESID 222 (R): CA 55.600 55.600 55.458 0.142 RESID 222 (R): CB 28.997 28.997 28.070 0.927 RESID 222 (R): H 8.099 8.099 8.270 -0.171 RESID 223 (F): N 120.398 120.398 118.753 1.645 RESID 223 (F): HA 4.813 4.813 4.951 -0.138 RESID 223 (F): CA 56.081 56.081 55.985 0.096 RESID 223 (F): CB 40.085 40.085 41.949 -1.864 RESID 223 (F): H 7.842 7.842 7.485 0.357 RESID 224 (T): N 112.040 112.040 109.081 2.959 RESID 224 (T): HA 4.653 4.653 4.935 -0.282 RESID 224 (T): CA 60.708 60.708 60.415 0.293 RESID 224 (T): CB 71.000 71.000 71.365 -0.365 RESID 224 (T): H 8.231 8.231 8.362 -0.131 RESID 225 (T): N 116.627 116.627 113.672 2.955 RESID 225 (T): HA 4.925 4.925 4.682 0.243 RESID 225 (T): CA 59.677 59.677 60.010 -0.333 RESID 225 (T): CB 69.989 69.989 70.612 -0.623 RESID 225 (T): H 8.107 8.107 8.064 0.043 RESID 226 (T): N 111.263 111.263 116.516 -5.253 RESID 226 (T): HA 4.727 4.727 4.466 0.261 RESID 226 (T): CA 59.740 59.740 61.412 -1.672 RESID 226 (T): CB 72.052 72.052 70.058 1.994 RESID 226 (T): H 8.481 8.481 8.216 0.265 RESID 227 (L): N 123.989 123.989 124.047 -0.058 RESID 227 (L): HA 3.986 3.986 4.148 -0.162 RESID 227 (L): CA 58.903 58.903 58.269 0.634 RESID 227 (L): CB 41.561 41.561 42.047 -0.486 RESID 227 (L): H 9.259 9.259 8.762 0.497 RESID 228 (N): N 115.183 115.183 117.141 -1.958 RESID 228 (N): HA 4.435 4.435 4.414 0.021 RESID 228 (N): CA 56.961 56.961 57.336 -0.375 RESID 228 (N): CB 38.497 38.497 38.140 0.357 RESID 228 (N): H 8.598 8.598 8.488 0.110 RESID 229 (D): N 118.746 118.746 120.266 -1.520 RESID 229 (D): HA 4.367 4.367 4.445 -0.078 RESID 229 (D): CA 57.387 57.387 57.139 0.249 RESID 229 (D): CB 40.625 40.625 40.913 -0.289 RESID 229 (D): H 7.847 7.847 7.948 -0.101 RESID 230 (F): N 120.193 120.193 121.112 -0.919 RESID 230 (F): HA 3.808 3.808 4.095 -0.287 RESID 230 (F): CA 62.747 62.747 61.831 0.916 RESID 230 (F): CB 38.753 38.753 39.204 -0.451 RESID 230 (F): H 8.547 8.547 8.406 0.141 RESID 231 (N): N 118.852 118.852 118.440 0.412 RESID 231 (N): HA 4.472 4.472 4.247 0.225 RESID 231 (N): CA 55.344 55.344 56.216 -0.872 RESID 231 (N): CB 37.391 37.391 38.057 -0.666 RESID 231 (N): H 8.727 8.727 8.547 0.180 RESID 232 (L): N 120.221 120.221 120.764 -0.543 RESID 232 (L): HA 4.065 4.065 3.930 0.135 RESID 232 (L): CA 58.152 58.152 58.313 -0.161 RESID 232 (L): CB 42.071 42.071 41.846 0.225 RESID 232 (L): H 7.516 7.516 8.351 -0.835 RESID 233 (V): N 119.649 119.649 118.535 1.114 RESID 233 (V): HA 3.604 3.604 3.460 0.144 RESID 233 (V): CA 65.864 65.864 66.447 -0.583 RESID 233 (V): CB 31.575 31.575 31.591 -0.016 RESID 233 (V): H 6.987 6.987 7.943 -0.956 RESID 234 (A): N 122.056 122.056 122.062 -0.006 RESID 234 (A): HA 3.451 3.451 3.823 -0.372 RESID 234 (A): CA 55.741 55.741 55.108 0.633 RESID 234 (A): CB 16.971 16.971 18.141 -1.170 RESID 234 (A): H 8.480 8.480 8.112 0.368 RESID 235 (M): N 114.180 114.180 117.775 -3.595 RESID 235 (M): HA 4.272 4.272 4.102 0.170 RESID 235 (M): CA 59.003 59.003 58.819 0.184 RESID 235 (M): CB 32.967 32.967 32.551 0.416 RESID 235 (M): H 7.950 7.950 8.377 -0.427 RESID 236 (K): N 120.217 120.217 120.513 -0.296 RESID 236 (K): HA 3.945 3.945 3.820 0.125 RESID 236 (K): CA 58.378 58.378 58.614 -0.236 RESID 236 (K): CB 31.833 31.833 32.242 -0.409 RESID 236 (K): H 7.378 7.378 8.066 -0.688 RESID 237 (Y): N 115.853 115.853 115.546 0.307 RESID 237 (Y): HA 4.462 4.462 4.688 -0.226 RESID 237 (Y): CA 58.293 58.293 56.823 1.470 RESID 237 (Y): CB 38.668 38.668 37.438 1.230 RESID 237 (Y): H 7.392 7.392 7.366 0.026 RESID 238 (N): N 115.965 115.965 114.916 1.049 RESID 238 (N): HA 4.403 4.403 4.276 0.127 RESID 238 (N): CA 54.834 54.834 54.346 0.488 RESID 238 (N): CB 36.881 36.881 37.614 -0.732 RESID 238 (N): H 7.914 7.914 7.782 0.132 RESID 239 (Y): N 120.379 120.379 119.380 0.999 RESID 239 (Y): HA 4.675 4.675 4.479 0.196 RESID 239 (Y): CA 57.387 57.387 58.722 -1.335 RESID 239 (Y): CB 37.788 37.788 38.446 -0.658 RESID 239 (Y): H 8.341 8.341 8.188 0.153 RESID 240 (E): N 122.559 122.559 122.958 -0.399 RESID 240 (E): HA 4.317 4.317 4.285 0.032 RESID 240 (E): CA 54.579 54.579 56.216 -1.637 RESID 240 (E): CB 30.802 30.802 29.552 1.250 RESID 240 (E): H 8.114 8.114 8.598 -0.484 RESID 241 (P): HA 4.314 4.314 4.490 -0.176 RESID 241 (P): CA 62.973 62.973 62.553 0.420 RESID 241 (P): CB 31.917 31.917 32.579 -0.662 RESID 242 (L): N 124.468 124.468 120.413 4.055 RESID 242 (L): HA 5.200 5.200 4.680 0.520 RESID 242 (L): CA 53.747 53.747 53.982 -0.235 RESID 242 (L): CB 45.560 45.560 46.520 -0.960 RESID 242 (L): H 9.650 9.650 9.204 0.446 RESID 243 (T): N 116.700 116.700 113.177 3.523 RESID 243 (T): HA 4.664 4.664 4.863 -0.199 RESID 243 (T): CA 59.429 59.429 59.719 -0.290 RESID 243 (T): CB 71.851 71.851 71.862 -0.011 RESID 243 (T): H 9.279 9.279 8.527 0.752 RESID 244 (Q): N 119.764 119.764 121.600 -1.836 RESID 244 (Q): HA 3.827 3.827 4.053 -0.226 RESID 244 (Q): CA 58.130 58.130 59.301 -1.171 RESID 244 (Q): CB 27.777 27.777 28.162 -0.385 RESID 244 (Q): H 8.959 8.959 8.941 0.018 RESID 245 (D): N 117.059 117.059 116.719 0.340 RESID 245 (D): HA 4.325 4.325 4.329 -0.004 RESID 245 (D): CA 57.301 57.301 57.146 0.155 RESID 245 (D): CB 40.029 40.029 40.511 -0.482 RESID 245 (D): H 7.838 7.838 8.806 -0.968 RESID 246 (H): N 119.076 119.076 118.547 0.529 RESID 246 (H): HA 4.296 4.296 4.403 -0.107 RESID 246 (H): CA 58.645 58.645 59.274 -0.629 RESID 246 (H): CB 32.864 32.864 30.093 2.771 RESID 246 (H): H 7.333 7.333 7.417 -0.084 RESID 247 (V): N 118.215 118.215 119.562 -1.347 RESID 247 (V): HA 3.400 3.400 3.695 -0.295 RESID 247 (V): CA 67.257 67.257 66.778 0.479 RESID 247 (V): CB 31.010 31.010 31.642 -0.632 RESID 247 (V): H 7.565 7.565 8.467 -0.902 RESID 248 (D): N 119.651 119.651 120.298 -0.647 RESID 248 (D): HA 4.358 4.358 4.377 -0.019 RESID 248 (D): CA 57.557 57.557 57.413 0.143 RESID 248 (D): CB 40.027 40.027 40.990 -0.963 RESID 248 (D): H 8.142 8.142 8.412 -0.270 RESID 249 (I): N 123.545 123.545 119.169 4.376 RESID 249 (I): HA 3.756 3.756 3.943 -0.187 RESID 249 (I): CA 64.832 64.832 63.953 0.879 RESID 249 (I): CB 37.817 37.817 37.891 -0.074 RESID 249 (I): H 8.017 8.017 7.381 0.636 RESID 250 (L): N 117.125 117.125 118.804 -1.679 RESID 250 (L): HA 4.094 4.094 4.360 -0.266 RESID 250 (L): CA 55.004 55.004 55.492 -0.488 RESID 250 (L): CB 42.662 42.662 41.021 1.641 RESID 250 (L): H 7.217 7.217 7.864 -0.647 RESID 251 (G): N 108.388 108.388 109.338 -0.950 RESID 251 (G): CA 48.708 48.708 48.521 0.187 RESID 251 (G): H 7.794 7.794 8.424 -0.630 RESID 252 (P): HA 4.243 4.243 4.167 0.076 RESID 252 (P): CA 66.036 66.036 64.164 1.872 RESID 252 (P): CB 32.172 32.172 30.828 1.344 RESID 253 (L): N 117.852 117.852 117.871 -0.019 RESID 253 (L): HA 3.866 3.866 4.268 -0.402 RESID 253 (L): CA 57.301 57.301 55.704 1.597 RESID 253 (L): CB 40.539 40.539 42.910 -2.371 RESID 253 (L): H 7.344 7.344 7.633 -0.289 RESID 254 (S): N 117.191 117.191 116.495 0.696 RESID 254 (S): HA 4.154 4.154 4.064 0.090 RESID 254 (S): CA 60.705 60.705 61.092 -0.387 RESID 254 (S): CB 63.286 63.286 63.206 0.080 RESID 254 (S): H 7.883 7.883 8.132 -0.249 RESID 255 (A): N 123.895 123.895 122.976 0.919 RESID 255 (A): HA 4.078 4.078 4.143 -0.065 RESID 255 (A): CA 54.749 54.749 54.523 0.226 RESID 255 (A): CB 17.992 17.992 18.158 -0.166 RESID 255 (A): H 8.592 8.592 8.025 0.567 RESID 256 (Q): N 116.528 116.528 115.256 1.272 RESID 256 (Q): HA 4.011 4.011 4.230 -0.219 RESID 256 (Q): CA 58.634 58.634 57.323 1.311 RESID 256 (Q): CB 28.939 28.939 29.342 -0.403 RESID 256 (Q): H 7.744 7.744 7.626 0.118 RESID 257 (T): N 103.056 103.056 106.186 -3.130 RESID 257 (T): HA 4.277 4.277 4.555 -0.278 RESID 257 (T): CA 62.236 62.236 61.765 0.471 RESID 257 (T): CB 72.277 72.277 71.985 0.292 RESID 257 (T): H 7.401 7.401 7.565 -0.164 RESID 258 (G): N 111.697 111.697 111.843 -0.146 RESID 258 (G): CA 45.900 45.900 45.794 0.106 RESID 258 (G): H 8.113 8.113 8.393 -0.280 RESID 259 (I): N 120.078 120.078 123.885 -3.807 RESID 259 (I): HA 4.451 4.451 4.126 0.325 RESID 259 (I): CA 58.903 58.903 60.949 -2.046 RESID 259 (I): CB 38.497 38.497 37.836 0.661 RESID 259 (I): H 7.598 7.598 7.649 -0.051 RESID 260 (A): N 107.454 107.454 132.088 -24.634 RESID 260 (A): HA 4.178 4.178 4.350 -0.172 RESID 260 (A): CA 52.622 52.622 52.284 0.338 RESID 260 (A): CB 18.417 18.417 19.419 -1.002 RESID 260 (A): H 9.477 9.477 8.635 0.842 RESID 261 (V): N 124.569 124.569 121.637 2.932 RESID 261 (V): HA 4.095 4.095 3.845 0.250 RESID 261 (V): CA 66.637 66.637 65.389 1.248 RESID 261 (V): CB 31.575 31.575 31.751 -0.176 RESID 261 (V): H 8.927 8.927 8.706 0.221 RESID 262 (L): N 117.285 117.285 118.760 -1.475 RESID 262 (L): HA 3.827 3.827 3.984 -0.157 RESID 262 (L): CA 58.067 58.067 57.130 0.937 RESID 262 (L): CB 39.774 39.774 40.977 -1.203 RESID 262 (L): H 8.949 8.949 8.017 0.932 RESID 263 (D): N 120.854 120.854 120.911 -0.057 RESID 263 (D): HA 4.639 4.639 4.696 -0.057 RESID 263 (D): CA 57.131 57.131 57.542 -0.411 RESID 263 (D): CB 39.178 39.178 40.686 -1.508 RESID 263 (D): H 7.011 7.011 7.945 -0.934 RESID 264 (M): N 124.661 124.661 120.540 4.121 RESID 264 (M): HA 4.343 4.343 4.136 0.207 RESID 264 (M): CA 57.131 57.131 57.758 -0.627 RESID 264 (M): CB 31.172 31.172 31.927 -0.755 RESID 264 (M): H 8.025 8.025 7.674 0.351 RESID 265 (C): N 117.740 117.740 118.511 -0.771 RESID 265 (C): HA 3.534 3.534 3.760 -0.226 RESID 265 (C): CA 64.317 64.317 63.777 0.540 RESID 265 (C): CB 25.564 25.564 26.095 -0.531 RESID 265 (C): H 8.703 8.703 8.551 0.152 RESID 266 (A): N 123.346 123.346 121.600 1.746 RESID 266 (A): HA 3.884 3.884 4.141 -0.257 RESID 266 (A): CA 55.174 55.174 55.073 0.101 RESID 266 (A): CB 17.911 17.911 18.043 -0.132 RESID 266 (A): H 7.745 7.745 7.851 -0.106 RESID 267 (A): N 122.668 122.668 122.567 0.101 RESID 267 (A): HA 4.236 4.236 4.293 -0.057 RESID 267 (A): CA 54.778 54.778 54.863 -0.085 RESID 267 (A): CB 18.247 18.247 18.732 -0.485 RESID 267 (A): H 7.513 7.513 8.041 -0.528 RESID 268 (L): N 119.844 119.844 120.730 -0.886 RESID 268 (L): HA 3.924 3.924 4.043 -0.119 RESID 268 (L): CA 57.613 57.613 57.627 -0.014 RESID 268 (L): CB 40.681 40.681 41.456 -0.775 RESID 268 (L): H 8.304 8.304 8.445 -0.141 RESID 269 (K): N 119.140 119.140 118.949 0.191 RESID 269 (K): HA 3.629 3.629 3.958 -0.329 RESID 269 (K): CA 60.279 60.279 59.968 0.311 RESID 269 (K): CB 33.052 33.052 32.439 0.613 RESID 269 (K): H 8.881 8.881 8.671 0.210 RESID 270 (E): N 116.647 116.647 118.704 -2.057 RESID 270 (E): HA 4.085 4.085 4.208 -0.123 RESID 270 (E): CA 58.903 58.903 58.823 0.080 RESID 270 (E): CB 29.223 29.223 30.204 -0.981 RESID 270 (E): H 7.107 7.107 7.530 -0.423 RESID 271 (L): N 120.657 120.657 121.178 -0.521 RESID 271 (L): HA 3.992 3.992 4.100 -0.108 RESID 271 (L): CA 57.872 57.872 57.838 0.034 RESID 271 (L): CB 42.326 42.326 42.030 0.296 RESID 271 (L): H 7.757 7.757 8.567 -0.810 RESID 272 (L): N 119.651 119.651 117.547 2.104 RESID 272 (L): HA 3.535 3.535 3.942 -0.407 RESID 272 (L): CA 57.356 57.356 56.883 0.472 RESID 272 (L): CB 40.880 40.880 41.806 -0.926 RESID 272 (L): H 8.336 8.336 8.322 0.014 RESID 273 (Q): N 113.087 113.087 116.526 -3.439 RESID 273 (Q): HA 4.099 4.099 4.119 -0.020 RESID 273 (Q): CA 58.387 58.387 56.250 2.137 RESID 273 (Q): CB 30.159 30.159 30.444 -0.285 RESID 273 (Q): H 7.422 7.422 7.685 -0.263 RESID 274 (N): N 113.925 113.925 117.228 -3.303 RESID 274 (N): HA 4.921 4.921 4.772 0.149 RESID 274 (N): CA 53.747 53.747 53.050 0.698 RESID 274 (N): CB 40.625 40.625 40.319 0.306 RESID 274 (N): H 8.388 8.388 8.298 0.090 RESID 275 (G): N 109.040 109.040 109.283 -0.243 RESID 275 (G): CA 44.709 44.709 44.600 0.109 RESID 275 (G): H 7.698 7.698 7.727 -0.029 RESID 276 (M): N 115.183 115.183 120.180 -4.997 RESID 276 (M): HA 4.434 4.434 4.741 -0.307 RESID 276 (M): CA 56.791 56.791 55.492 1.300 RESID 276 (M): CB 33.637 33.637 33.034 0.603 RESID 276 (M): H 8.599 8.599 8.337 0.262 RESID 277 (N): N 118.020 118.020 117.867 0.153 RESID 277 (N): HA 4.301 4.301 4.391 -0.090 RESID 277 (N): CA 53.983 53.983 54.005 -0.021 RESID 277 (N): CB 37.987 37.987 37.421 0.566 RESID 277 (N): H 9.033 9.033 8.528 0.505 RESID 278 (G): N 104.906 104.906 102.748 2.158 RESID 278 (G): CA 45.645 45.645 45.532 0.113 RESID 278 (G): H 8.538 8.538 8.582 -0.044 RESID 279 (R): N 120.056 120.056 120.764 -0.708 RESID 279 (R): HA 4.237 4.237 4.142 0.095 RESID 279 (R): CA 55.344 55.344 56.506 -1.162 RESID 279 (R): CB 31.491 31.491 30.423 1.068 RESID 279 (R): H 7.257 7.257 7.817 -0.560 RESID 280 (T): N 106.223 106.223 112.931 -6.708 RESID 280 (T): HA 5.028 5.028 4.787 0.241 RESID 280 (T): CA 59.684 59.684 61.968 -2.284 RESID 280 (T): CB 72.787 72.787 69.880 2.907 RESID 280 (T): H 7.726 7.726 8.057 -0.331 RESID 281 (I): N 121.214 121.214 123.400 -2.186 RESID 281 (I): HA 4.301 4.301 4.496 -0.195 RESID 281 (I): CA 62.066 62.066 60.513 1.553 RESID 281 (I): CB 40.539 40.539 41.387 -0.848 RESID 281 (I): H 8.761 8.761 8.958 -0.197 RESID 282 (L): N 128.347 128.347 125.540 2.807 RESID 282 (L): HA 3.850 3.850 3.859 -0.009 RESID 282 (L): CA 55.344 55.344 55.812 -0.468 RESID 282 (L): CB 40.539 40.539 39.658 0.881 RESID 282 (L): H 9.905 9.905 9.419 0.485 RESID 283 (G): N 103.322 103.322 102.934 0.388 RESID 283 (G): CA 45.645 45.645 44.727 0.918 RESID 283 (G): H 8.937 8.937 8.439 0.498 RESID 284 (S): N 116.619 116.619 114.850 1.769 RESID 284 (S): HA 4.950 4.950 5.044 -0.094 RESID 284 (S): CA 56.961 56.961 56.026 0.935 RESID 284 (S): CB 65.044 65.044 64.120 0.924 RESID 284 (S): H 8.612 8.612 8.183 0.429 RESID 285 (T): N 114.513 114.513 115.565 -1.052 RESID 285 (T): HA 4.598 4.598 4.406 0.192 RESID 285 (T): CA 61.739 61.739 63.199 -1.460 RESID 285 (T): CB 69.214 69.214 68.862 0.352 RESID 285 (T): H 8.601 8.601 8.582 0.019 RESID 286 (I): N 117.511 117.511 115.966 1.545 RESID 286 (I): HA 4.496 4.496 4.589 -0.093 RESID 286 (I): CA 59.173 59.173 59.506 -0.333 RESID 286 (I): CB 41.887 41.887 41.080 0.808 RESID 286 (I): H 7.931 7.931 7.328 0.603 RESID 287 (L): N 121.101 121.101 118.198 2.903 RESID 287 (L): HA 4.157 4.157 4.204 -0.047 RESID 287 (L): CA 54.520 54.520 54.530 -0.010 RESID 287 (L): CB 40.083 40.083 42.697 -2.614 RESID 287 (L): H 8.025 8.025 8.168 -0.143 RESID 288 (E): HA 3.720 3.720 4.275 -0.555 RESID 288 (E): CA 55.770 55.770 54.479 1.291 RESID 288 (E): CB 29.904 29.904 32.932 -3.029 RESID 289 (D): N 121.287 121.287 118.345 2.942 RESID 289 (D): HA 4.513 4.513 4.661 -0.148 RESID 289 (D): CA 52.281 52.281 53.361 -1.080 RESID 289 (D): CB 42.922 42.922 40.863 2.059 RESID 289 (D): H 8.014 8.014 8.471 -0.457 RESID 290 (E): N 118.245 118.245 119.155 -0.910 RESID 290 (E): HA 3.904 3.904 4.151 -0.247 RESID 290 (E): CA 57.614 57.614 56.863 0.751 RESID 290 (E): CB 30.499 30.499 29.589 0.910 RESID 290 (E): H 7.432 7.432 8.593 -1.161 RESID 291 (F): N 120.606 120.606 118.349 2.257 RESID 291 (F): HA 4.838 4.838 4.765 0.073 RESID 291 (F): CA 56.536 56.536 56.307 0.229 RESID 291 (F): CB 39.774 39.774 41.972 -2.198 RESID 291 (F): H 8.835 8.835 7.599 1.236 RESID 292 (T): N 111.349 111.349 113.392 -2.043 RESID 292 (T): HA 4.670 4.670 4.610 0.060 RESID 292 (T): CA 59.344 59.344 59.722 -0.378 RESID 292 (T): CB 69.299 69.299 69.105 0.194 RESID 292 (T): H 8.757 8.757 8.581 0.176 RESID 293 (P): HA 3.988 3.988 4.565 -0.577 RESID 293 (P): CA 65.606 65.606 65.010 0.596 RESID 293 (P): CB 31.321 31.321 32.124 -0.803 RESID 294 (F): N 114.627 114.627 118.945 -4.318 RESID 294 (F): HA 4.201 4.201 4.682 -0.481 RESID 294 (F): CA 59.676 59.676 59.385 0.291 RESID 294 (F): CB 38.582 38.582 39.975 -1.393 RESID 294 (F): H 7.310 7.310 8.297 -0.987 RESID 295 (D): N 120.210 120.210 116.013 4.197 RESID 295 (D): HA 4.404 4.404 4.331 0.073 RESID 295 (D): CA 57.098 57.098 54.224 2.874 RESID 295 (D): CB 41.475 41.475 41.368 0.107 RESID 295 (D): H 7.837 7.837 7.888 -0.051 RESID 296 (V): N 119.070 119.070 122.172 -3.102 RESID 296 (V): HA 3.602 3.602 3.756 -0.154 RESID 296 (V): CA 66.491 66.491 65.567 0.924 RESID 296 (V): CB 31.605 31.605 31.357 0.248 RESID 296 (V): H 7.945 7.945 7.865 0.080 RESID 297 (V): N 119.540 119.540 118.045 1.495 RESID 297 (V): HA 3.601 3.601 3.723 -0.122 RESID 297 (V): CA 66.379 66.379 63.334 3.045 RESID 297 (V): CB 31.605 31.605 31.730 -0.125 RESID 297 (V): H 8.109 8.109 7.597 0.512 RESID 298 (R): N 119.680 119.680 116.639 3.041 RESID 298 (R): HA 4.010 4.010 3.287 0.723 RESID 298 (R): CA 58.634 58.634 57.011 1.623 RESID 298 (R): CB 30.028 30.028 27.588 2.440 RESID 298 (R): H 7.710 7.710 8.084 -0.374 RESID 299 (Q): N 117.786 117.786 117.678 0.108 RESID 299 (Q): HA 4.158 4.158 4.490 -0.332 RESID 299 (Q): CA 57.557 57.557 57.005 0.552 RESID 299 (Q): CB 29.308 29.308 30.210 -0.902 RESID 299 (Q): H 8.033 8.033 8.126 -0.093 RESID 300 (C): N 115.786 115.786 119.862 -4.076 RESID 300 (C): HA 4.470 4.470 4.710 -0.240 RESID 300 (C): CA 59.934 59.934 58.408 1.526 RESID 300 (C): CB 28.293 28.293 29.028 -0.735 RESID 300 (C): H 8.071 8.071 8.032 0.039 RESID 301 (S): N 116.258 116.258 115.448 0.810 RESID 301 (S): HA 4.407 4.407 4.184 0.223 RESID 301 (S): CA 59.485 59.485 59.109 0.376 RESID 301 (S): CB 63.286 63.286 62.953 0.333 RESID 301 (S): H 7.883 7.883 7.996 -0.113 RESID 302 (G): N 110.709 110.709 107.149 3.560 RESID 302 (G): CA 45.239 45.239 44.936 0.303 RESID 302 (G): H 8.355 8.355 7.630 0.725 RESID 303 (V): N 119.189 119.189 117.786 1.403 RESID 303 (V): HA 4.057 4.057 3.445 0.612 RESID 303 (V): CA 62.236 62.236 65.131 -2.895 RESID 303 (V): CB 32.626 32.626 30.984 1.642 RESID 303 (V): H 7.710 7.710 8.571 -0.861 RESID 304 (T): N 118.009 118.009 114.988 3.021 RESID 304 (T): HA 4.279 4.279 4.185 0.094 RESID 304 (T): CA 61.556 61.556 64.849 -3.293 RESID 304 (T): CB 69.894 69.894 68.861 1.033 RESID 304 (T): H 8.109 8.109 7.979 0.130 RESID 305 (F): N 123.287 123.287 118.867 4.420 RESID 305 (F): HA 4.605 4.605 4.667 -0.062 RESID 305 (F): CA 57.727 57.727 58.450 -0.723 RESID 305 (F): CB 39.859 39.859 38.154 1.705 RESID 305 (F): H 8.298 8.298 7.596 0.702 N HA C CA CB H RESID 189 (Q): 4.273 0.157 ----- -1.915 0.360 0.085 RESID 190 (T): 4.300 -0.145 ----- -0.843 0.393 0.483 RESID 191 (A): 1.121 0.247 ----- -2.202 1.420 -0.260 RESID 192 (Q): 1.750 0.184 ----- -2.105 1.176 -0.248 RESID 193 (A): 5.751 -0.063 ----- 0.011 -0.186 0.749 RESID 194 (A): 2.740 0.057 ----- 0.009 2.377 0.722 RESID 195 (G): -1.714 ----- ----- -0.194 ----- 0.148 RESID 196 (T): 1.555 -0.197 ----- 0.313 -0.731 0.120 RESID 197 (D): -0.290 0.110 ----- -1.621 -0.453 -0.070 RESID 198 (T): 5.858 0.233 ----- -1.552 1.909 0.071 RESID 199 (T): 6.882 -0.553 ----- 1.844 -1.353 0.168 RESID 200 (I): -1.083 -0.338 ----- 2.052 0.946 0.078 RESID 201 (T): 7.500 -0.546 ----- -0.317 -1.164 -0.287 RESID 202 (L): -1.755 -0.395 ----- -0.328 1.430 0.303 RESID 203 (N): -0.057 -0.173 ----- -1.216 -0.992 -1.147 RESID 204 (V): 0.834 0.225 ----- -0.464 -0.294 -0.121 RESID 205 (L): -2.776 -0.001 ----- 0.140 1.657 -0.045 RESID 206 (A): -1.882 -0.189 ----- 0.774 -0.474 -0.233 RESID 207 (W): 0.180 -0.117 ----- -1.110 -0.705 -0.057 RESID 208 (L): ----- -0.080 ----- 0.000 -0.476 -0.135 RESID 209 (Y): -1.701 -0.151 ----- 2.728 1.166 -0.143 RESID 210 (A): 1.307 0.043 ----- 0.141 -0.320 0.027 RESID 211 (A): 2.127 0.036 ----- 0.804 -0.115 0.794 RESID 212 (V): 0.020 -0.167 ----- -0.221 0.041 0.001 RESID 213 (I): 6.141 -0.107 ----- 0.829 0.255 0.266 RESID 214 (N): 0.518 -0.014 ----- -0.378 -0.003 -0.344 RESID 215 (G): 0.585 ----- ----- 0.558 ----- -0.520 RESID 216 (D): 0.928 0.457 ----- -1.451 1.291 0.700 RESID 217 (R): -4.934 0.481 ----- -0.689 1.207 0.423 RESID 218 (W): -0.561 -0.152 ----- 0.795 0.003 0.078 RESID 219 (F): ----- -0.721 ----- -1.232 -0.320 ----- RESID 220 (L): 1.281 -0.160 ----- -0.200 -1.002 -0.732 RESID 221 (N): 1.319 -0.068 ----- 0.001 0.269 -0.268 RESID 222 (R): -1.606 0.041 ----- 0.142 0.927 -0.171 RESID 223 (F): 1.645 -0.138 ----- 0.096 -1.864 0.357 RESID 224 (T): 2.959 -0.282 ----- 0.293 -0.365 -0.131 RESID 225 (T): 2.955 0.243 ----- -0.333 -0.623 0.043 RESID 226 (T): -5.253 0.261 ----- -1.672 1.994 0.265 RESID 227 (L): -0.058 -0.162 ----- 0.634 -0.486 0.497 RESID 228 (N): -1.958 0.021 ----- -0.375 0.357 0.110 RESID 229 (D): -1.520 -0.078 ----- 0.249 -0.289 -0.101 RESID 230 (F): -0.919 -0.287 ----- 0.916 -0.451 0.141 RESID 231 (N): 0.412 0.225 ----- -0.872 -0.666 0.180 RESID 232 (L): -0.543 0.135 ----- -0.161 0.225 -0.835 RESID 233 (V): 1.114 0.144 ----- -0.583 -0.016 -0.956 RESID 234 (A): -0.006 -0.372 ----- 0.633 -1.170 0.368 RESID 235 (M): -3.595 0.170 ----- 0.184 0.416 -0.427 RESID 236 (K): -0.296 0.125 ----- -0.236 -0.409 -0.688 RESID 237 (Y): 0.307 -0.226 ----- 1.470 1.230 0.026 RESID 238 (N): 1.049 0.127 ----- 0.488 -0.732 0.132 RESID 239 (Y): 0.999 0.196 ----- -1.335 -0.658 0.153 RESID 240 (E): -0.399 0.032 ----- -1.637 1.250 -0.484 RESID 241 (P): ----- -0.176 ----- 0.420 -0.662 ----- RESID 242 (L): 4.055 0.520 ----- -0.235 -0.960 0.446 RESID 243 (T): 3.523 -0.199 ----- -0.290 -0.011 0.752 RESID 244 (Q): -1.836 -0.226 ----- -1.171 -0.385 0.018 RESID 245 (D): 0.340 -0.004 ----- 0.155 -0.482 -0.968 RESID 246 (H): 0.529 -0.107 ----- -0.629 2.771 -0.084 RESID 247 (V): -1.347 -0.295 ----- 0.479 -0.632 -0.902 RESID 248 (D): -0.647 -0.019 ----- 0.143 -0.963 -0.270 RESID 249 (I): 4.376 -0.187 ----- 0.879 -0.074 0.636 RESID 250 (L): -1.679 -0.266 ----- -0.488 1.641 -0.647 RESID 251 (G): -0.950 ----- ----- 0.187 ----- -0.630 RESID 252 (P): ----- 0.076 ----- 1.872 1.344 ----- RESID 253 (L): -0.019 -0.402 ----- 1.597 -2.371 -0.289 RESID 254 (S): 0.696 0.090 ----- -0.387 0.080 -0.249 RESID 255 (A): 0.919 -0.065 ----- 0.226 -0.166 0.567 RESID 256 (Q): 1.272 -0.219 ----- 1.311 -0.403 0.118 RESID 257 (T): -3.130 -0.278 ----- 0.471 0.292 -0.164 RESID 258 (G): -0.146 ----- ----- 0.106 ----- -0.280 RESID 259 (I): -3.807 0.325 ----- -2.046 0.661 -0.051 RESID 260 (A): -24.634 -0.172 ----- 0.338 -1.002 0.842 RESID 261 (V): 2.932 0.250 ----- 1.248 -0.176 0.221 RESID 262 (L): -1.475 -0.157 ----- 0.937 -1.203 0.932 RESID 263 (D): -0.057 -0.057 ----- -0.411 -1.508 -0.934 RESID 264 (M): 4.121 0.207 ----- -0.627 -0.755 0.351 RESID 265 (C): -0.771 -0.226 ----- 0.540 -0.531 0.152 RESID 266 (A): 1.746 -0.257 ----- 0.101 -0.132 -0.106 RESID 267 (A): 0.101 -0.057 ----- -0.085 -0.485 -0.528 RESID 268 (L): -0.886 -0.119 ----- -0.014 -0.775 -0.141 RESID 269 (K): 0.191 -0.329 ----- 0.311 0.613 0.210 RESID 270 (E): -2.057 -0.123 ----- 0.080 -0.981 -0.423 RESID 271 (L): -0.521 -0.108 ----- 0.034 0.296 -0.810 RESID 272 (L): 2.104 -0.407 ----- 0.472 -0.926 0.014 RESID 273 (Q): -3.439 -0.020 ----- 2.137 -0.285 -0.263 RESID 274 (N): -3.303 0.149 ----- 0.698 0.306 0.090 RESID 275 (G): -0.243 ----- ----- 0.109 ----- -0.029 RESID 276 (M): -4.997 -0.307 ----- 1.300 0.603 0.262 RESID 277 (N): 0.153 -0.090 ----- -0.021 0.566 0.505 RESID 278 (G): 2.158 ----- ----- 0.113 ----- -0.044 RESID 279 (R): -0.708 0.095 ----- -1.162 1.068 -0.560 RESID 280 (T): -6.708 0.241 ----- -2.284 2.907 -0.331 RESID 281 (I): -2.186 -0.195 ----- 1.553 -0.848 -0.197 RESID 282 (L): 2.807 -0.009 ----- -0.468 0.881 0.485 RESID 283 (G): 0.388 ----- ----- 0.918 ----- 0.498 RESID 284 (S): 1.769 -0.094 ----- 0.935 0.924 0.429 RESID 285 (T): -1.052 0.192 ----- -1.460 0.352 0.019 RESID 286 (I): 1.545 -0.093 ----- -0.333 0.808 0.603 RESID 287 (L): 2.903 -0.047 ----- -0.010 -2.614 -0.143 RESID 288 (E): ----- -0.555 ----- 1.291 -3.029 ----- RESID 289 (D): 2.942 -0.148 ----- -1.080 2.059 -0.457 RESID 290 (E): -0.910 -0.247 ----- 0.751 0.910 -1.161 RESID 291 (F): 2.257 0.073 ----- 0.229 -2.198 1.236 RESID 292 (T): -2.043 0.060 ----- -0.378 0.194 0.176 RESID 293 (P): ----- -0.577 ----- 0.596 -0.803 ----- RESID 294 (F): -4.318 -0.481 ----- 0.291 -1.393 -0.987 RESID 295 (D): 4.197 0.073 ----- 2.874 0.107 -0.051 RESID 296 (V): -3.102 -0.154 ----- 0.924 0.248 0.080 RESID 297 (V): 1.495 -0.122 ----- 3.045 -0.125 0.512 RESID 298 (R): 3.041 0.723 ----- 1.623 2.440 -0.374 RESID 299 (Q): 0.108 -0.332 ----- 0.552 -0.902 -0.093 RESID 300 (C): -4.076 -0.240 ----- 1.526 -0.735 0.039 RESID 301 (S): 0.810 0.223 ----- 0.376 0.333 -0.113 RESID 302 (G): 3.560 ----- ----- 0.303 ----- 0.725 RESID 303 (V): 1.403 0.612 ----- -2.895 1.642 -0.861 RESID 304 (T): 3.021 0.094 ----- -3.293 1.033 0.130 RESID 305 (F): 4.420 -0.062 ----- -0.723 1.705 0.702 DATA CS_STAT_INFO N RMS: 3.520 ppm Count: 112 Average Difference: -0.183 +/- 3.531 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 125 Average Difference: 0.015 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 118 Average Difference: -0.015 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 1.100 ppm Count: 110 Average Difference: -0.042 +/- 1.104 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 113 Average Difference: 0.022 +/- 0.474 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 188 (R): N 121.886 121.886 118.509 3.377 RESID 188 (R): HA 4.242 4.242 3.758 0.484 RESID 188 (R): CA 56.487 56.487 59.317 -2.830 RESID 188 (R): CB 30.857 30.857 29.124 1.733 RESID 188 (R): H 8.475 8.475 8.658 -0.183 RESID 189 (Q): N 121.336 121.336 118.144 3.192 RESID 189 (Q): HA 4.302 4.302 4.136 0.166 RESID 189 (Q): CA 56.366 56.366 58.071 -1.705 RESID 189 (Q): CB 29.254 29.254 28.802 0.452 RESID 189 (Q): H 8.553 8.553 8.379 0.174 RESID 190 (T): N 115.273 115.273 110.951 4.322 RESID 190 (T): HA 4.275 4.275 4.237 0.038 RESID 190 (T): CA 62.066 62.066 63.646 -1.580 RESID 190 (T): CB 69.894 69.894 68.926 0.968 RESID 190 (T): H 8.123 8.123 7.613 0.510 RESID 191 (A): N 126.029 126.029 123.393 2.636 RESID 191 (A): HA 4.247 4.247 4.605 -0.358 RESID 191 (A): CA 52.537 52.537 51.598 0.939 RESID 191 (A): CB 19.183 19.183 19.779 -0.596 RESID 191 (A): H 8.284 8.284 7.446 0.838 RESID 192 (Q): N 119.614 119.614 119.925 -0.311 RESID 192 (Q): HA 4.217 4.217 4.185 0.032 RESID 192 (Q): CA 55.685 55.685 56.355 -0.670 RESID 192 (Q): CB 29.513 29.513 29.250 0.263 RESID 192 (Q): H 8.287 8.287 8.230 0.057 RESID 193 (A): N 125.571 125.571 123.950 1.621 RESID 193 (A): HA 4.246 4.246 4.524 -0.278 RESID 193 (A): CA 52.537 52.537 51.396 1.141 RESID 193 (A): CB 19.268 19.268 19.565 -0.297 RESID 193 (A): H 8.271 8.271 8.127 0.144 RESID 194 (A): N 123.461 123.461 120.975 2.486 RESID 194 (A): HA 4.250 4.250 4.206 0.044 RESID 194 (A): CA 52.593 52.593 53.134 -0.541 RESID 194 (A): CB 19.324 19.324 18.934 0.390 RESID 194 (A): H 8.275 8.275 8.506 -0.231 RESID 195 (G): N 108.312 108.312 107.186 1.126 RESID 195 (G): CA 45.219 45.219 46.542 -1.323 RESID 195 (G): H 8.328 8.328 8.563 -0.235 RESID 196 (T): N 112.710 112.710 113.744 -1.034 RESID 196 (T): HA 4.334 4.334 4.462 -0.128 RESID 196 (T): CA 61.471 61.471 62.414 -0.943 RESID 196 (T): CB 69.894 69.894 70.929 -1.035 RESID 196 (T): H 7.998 7.998 7.919 0.079 RESID 197 (D): N 122.862 122.862 120.155 2.707 RESID 197 (D): HA 4.609 4.609 4.760 -0.151 RESID 197 (D): CA 54.262 54.262 54.201 0.061 RESID 197 (D): CB 41.135 41.135 43.269 -2.134 RESID 197 (D): H 8.404 8.404 7.961 0.443 RESID 198 (T): N 114.709 114.709 113.377 1.332 RESID 198 (T): HA 4.400 4.400 4.785 -0.385 RESID 198 (T): CA 61.223 61.223 60.755 0.468 RESID 198 (T): CB 70.490 70.490 72.336 -1.846 RESID 198 (T): H 7.895 7.895 8.089 -0.194 RESID 199 (T): N 122.785 122.785 119.490 3.295 RESID 199 (T): HA 3.961 3.961 4.459 -0.498 RESID 199 (T): CA 63.286 63.286 62.695 0.591 RESID 199 (T): CB 68.958 68.958 69.410 -0.452 RESID 199 (T): H 8.354 8.354 8.641 -0.287 RESID 200 (I): N 127.902 127.902 129.548 -1.646 RESID 200 (I): HA 3.807 3.807 4.308 -0.501 RESID 200 (I): CA 60.965 60.965 61.023 -0.057 RESID 200 (I): CB 35.860 35.860 35.527 0.333 RESID 200 (I): H 9.362 9.362 9.203 0.159 RESID 201 (T): N 130.379 130.379 124.362 6.017 RESID 201 (T): HA 3.521 3.521 4.081 -0.560 RESID 201 (T): CA 66.637 66.637 66.994 -0.357 RESID 201 (T): CB 67.411 67.411 68.687 -1.276 RESID 201 (T): H 7.834 7.834 8.192 -0.358 RESID 202 (L): N 120.049 120.049 121.002 -0.953 RESID 202 (L): HA 3.715 3.715 4.066 -0.351 RESID 202 (L): CA 58.387 58.387 58.553 -0.166 RESID 202 (L): CB 43.148 43.148 41.197 1.951 RESID 202 (L): H 8.913 8.913 8.519 0.394 RESID 203 (N): N 117.390 117.390 117.443 -0.053 RESID 203 (N): HA 4.594 4.594 4.739 -0.145 RESID 203 (N): CA 54.520 54.520 55.932 -1.412 RESID 203 (N): CB 37.246 37.246 38.208 -0.962 RESID 203 (N): H 6.926 6.926 7.968 -1.042 RESID 204 (V): N 123.434 123.434 122.589 0.845 RESID 204 (V): HA 4.242 4.242 4.029 0.213 RESID 204 (V): CA 66.236 66.236 66.732 -0.496 RESID 204 (V): CB 31.605 31.605 31.900 -0.295 RESID 204 (V): H 7.660 7.660 7.840 -0.180 RESID 205 (L): N 117.301 117.301 119.820 -2.519 RESID 205 (L): HA 3.945 3.945 3.917 0.028 RESID 205 (L): CA 58.408 58.408 58.183 0.225 RESID 205 (L): CB 42.918 42.918 41.258 1.659 RESID 205 (L): H 8.573 8.573 8.563 0.010 RESID 206 (A): N 120.290 120.290 122.135 -1.845 RESID 206 (A): HA 4.012 4.012 4.218 -0.206 RESID 206 (A): CA 56.195 56.195 55.225 0.970 RESID 206 (A): CB 17.911 17.911 18.118 -0.207 RESID 206 (A): H 8.188 8.188 8.257 -0.069 RESID 207 (W): N 121.219 121.219 120.843 0.376 RESID 207 (W): HA 4.110 4.110 4.272 -0.162 RESID 207 (W): CA 61.224 61.224 61.921 -0.697 RESID 207 (W): CB 28.712 28.712 29.562 -0.850 RESID 207 (W): H 8.406 8.406 8.390 0.016 RESID 208 (L): HA 3.517 3.517 3.567 -0.050 RESID 208 (L): CA 57.897 57.897 58.080 -0.183 RESID 208 (L): CB 40.880 40.880 41.295 -0.415 RESID 208 (L): H 8.620 8.620 8.732 -0.112 RESID 209 (Y): N 117.656 117.656 119.264 -1.608 RESID 209 (Y): HA 3.956 3.956 4.097 -0.141 RESID 209 (Y): CA 64.704 64.704 61.883 2.821 RESID 209 (Y): CB 38.793 38.793 37.542 1.251 RESID 209 (Y): H 8.368 8.368 8.506 -0.138 RESID 210 (A): N 122.658 122.658 121.398 1.260 RESID 210 (A): HA 3.837 3.837 3.811 0.026 RESID 210 (A): CA 55.036 55.036 54.950 0.086 RESID 210 (A): CB 17.311 17.311 17.608 -0.297 RESID 210 (A): H 8.461 8.461 8.316 0.145 RESID 211 (A): N 123.868 123.868 121.376 2.492 RESID 211 (A): HA 3.761 3.761 3.827 -0.066 RESID 211 (A): CA 55.551 55.551 54.648 0.903 RESID 211 (A): CB 17.992 17.992 18.223 -0.231 RESID 211 (A): H 8.564 8.564 7.844 0.720 RESID 212 (V): N 119.783 119.783 119.630 0.153 RESID 212 (V): HA 3.487 3.487 3.466 0.021 RESID 212 (V): CA 66.576 66.576 66.720 -0.144 RESID 212 (V): CB 31.575 31.575 31.584 -0.009 RESID 212 (V): H 8.008 8.008 8.128 -0.120 RESID 213 (I): N 124.428 124.428 118.043 6.385 RESID 213 (I): HA 3.559 3.559 3.668 -0.109 RESID 213 (I): CA 65.526 65.526 64.407 1.119 RESID 213 (I): CB 37.902 37.902 37.743 0.159 RESID 213 (I): H 8.576 8.576 8.308 0.268 RESID 214 (N): N 116.563 116.563 115.562 1.001 RESID 214 (N): HA 4.565 4.565 4.602 -0.037 RESID 214 (N): CA 54.579 54.579 54.992 -0.413 RESID 214 (N): CB 40.340 40.340 39.916 0.424 RESID 214 (N): H 7.714 7.714 8.143 -0.429 RESID 215 (G): N 107.004 107.004 106.658 0.346 RESID 215 (G): CA 45.683 45.683 44.852 0.831 RESID 215 (G): H 7.861 7.861 8.252 -0.391 RESID 216 (D): N 125.780 125.780 123.210 2.570 RESID 216 (D): HA 5.019 5.019 4.295 0.724 RESID 216 (D): CA 53.643 53.643 57.408 -3.765 RESID 216 (D): CB 41.561 41.561 40.708 0.853 RESID 216 (D): H 8.560 8.560 7.980 0.580 RESID 217 (R): N 115.297 115.297 115.643 -0.346 RESID 217 (R): HA 3.711 3.711 2.433 1.278 RESID 217 (R): CA 54.520 54.520 57.517 -2.997 RESID 217 (R): CB 32.116 32.116 27.361 4.755 RESID 217 (R): H 7.984 7.984 8.163 -0.179 RESID 218 (W): N 119.754 119.754 118.612 1.142 RESID 218 (W): HA 4.120 4.120 4.292 -0.172 RESID 218 (W): CA 58.387 58.387 57.748 0.639 RESID 218 (W): CB 28.372 28.372 28.594 -0.222 RESID 218 (W): H 7.368 7.368 7.241 0.127 RESID 219 (F): HA 3.919 3.919 4.568 -0.649 RESID 219 (F): CA 55.315 55.315 56.421 -1.106 RESID 219 (F): CB 37.277 37.277 37.146 0.131 RESID 220 (L): N 122.632 122.632 120.206 2.426 RESID 220 (L): HA 3.931 3.931 3.892 0.039 RESID 220 (L): CA 55.315 55.315 55.823 -0.508 RESID 220 (L): CB 40.790 40.790 41.601 -0.811 RESID 220 (L): H 6.447 6.447 7.236 -0.789 RESID 221 (N): N 119.503 119.503 121.976 -2.473 RESID 221 (N): HA 4.709 4.709 4.759 -0.050 RESID 221 (N): CA 52.026 52.026 53.029 -1.003 RESID 221 (N): CB 40.598 40.598 40.280 0.318 RESID 221 (N): H 8.105 8.105 8.464 -0.359 RESID 222 (R): N 116.408 116.408 114.329 2.079 RESID 222 (R): HA 4.293 4.293 3.730 0.563 RESID 222 (R): CA 55.600 55.600 57.622 -2.022 RESID 222 (R): CB 28.997 28.997 27.434 1.563 RESID 222 (R): H 8.099 8.099 8.047 0.052 RESID 223 (F): N 120.398 120.398 114.962 5.436 RESID 223 (F): HA 4.813 4.813 4.706 0.107 RESID 223 (F): CA 56.081 56.081 55.712 0.369 RESID 223 (F): CB 40.085 40.085 42.807 -2.722 RESID 223 (F): H 7.842 7.842 7.224 0.618 RESID 224 (T): N 112.040 112.040 110.889 1.151 RESID 224 (T): HA 4.653 4.653 4.957 -0.304 RESID 224 (T): CA 60.708 60.708 60.391 0.317 RESID 224 (T): CB 71.000 71.000 71.037 -0.037 RESID 224 (T): H 8.231 8.231 8.397 -0.166 RESID 225 (T): N 116.627 116.627 114.679 1.948 RESID 225 (T): HA 4.925 4.925 4.670 0.255 RESID 225 (T): CA 59.677 59.677 60.091 -0.414 RESID 225 (T): CB 69.989 69.989 71.057 -1.068 RESID 225 (T): H 8.107 8.107 8.044 0.063 RESID 226 (T): N 111.263 111.263 116.204 -4.941 RESID 226 (T): HA 4.727 4.727 4.459 0.268 RESID 226 (T): CA 59.740 59.740 61.730 -1.990 RESID 226 (T): CB 72.052 72.052 70.242 1.810 RESID 226 (T): H 8.481 8.481 8.256 0.225 RESID 227 (L): N 123.989 123.989 124.661 -0.672 RESID 227 (L): HA 3.986 3.986 4.192 -0.206 RESID 227 (L): CA 58.903 58.903 58.389 0.514 RESID 227 (L): CB 41.561 41.561 42.192 -0.631 RESID 227 (L): H 9.259 9.259 8.755 0.504 RESID 228 (N): N 115.183 115.183 117.070 -1.887 RESID 228 (N): HA 4.435 4.435 4.429 0.006 RESID 228 (N): CA 56.961 56.961 57.324 -0.363 RESID 228 (N): CB 38.497 38.497 38.152 0.345 RESID 228 (N): H 8.598 8.598 8.505 0.093 RESID 229 (D): N 118.746 118.746 120.013 -1.267 RESID 229 (D): HA 4.367 4.367 4.454 -0.087 RESID 229 (D): CA 57.387 57.387 57.120 0.267 RESID 229 (D): CB 40.625 40.625 40.980 -0.355 RESID 229 (D): H 7.847 7.847 7.864 -0.017 RESID 230 (F): N 120.193 120.193 121.107 -0.914 RESID 230 (F): HA 3.808 3.808 4.130 -0.322 RESID 230 (F): CA 62.747 62.747 61.598 1.149 RESID 230 (F): CB 38.753 38.753 39.309 -0.556 RESID 230 (F): H 8.547 8.547 8.375 0.172 RESID 231 (N): N 118.852 118.852 118.255 0.597 RESID 231 (N): HA 4.472 4.472 4.246 0.226 RESID 231 (N): CA 55.344 55.344 56.181 -0.837 RESID 231 (N): CB 37.391 37.391 38.255 -0.864 RESID 231 (N): H 8.727 8.727 8.554 0.173 RESID 232 (L): N 120.221 120.221 118.233 1.988 RESID 232 (L): HA 4.065 4.065 4.256 -0.191 RESID 232 (L): CA 58.152 58.152 58.221 -0.069 RESID 232 (L): CB 42.071 42.071 41.218 0.854 RESID 232 (L): H 7.516 7.516 8.133 -0.617 RESID 233 (V): N 119.649 119.649 120.129 -0.480 RESID 233 (V): HA 3.604 3.604 3.543 0.061 RESID 233 (V): CA 65.864 65.864 66.399 -0.535 RESID 233 (V): CB 31.575 31.575 31.351 0.224 RESID 233 (V): H 6.987 6.987 7.420 -0.433 RESID 234 (A): N 122.056 122.056 122.447 -0.391 RESID 234 (A): HA 3.451 3.451 3.874 -0.423 RESID 234 (A): CA 55.741 55.741 55.134 0.607 RESID 234 (A): CB 16.971 16.971 18.037 -1.066 RESID 234 (A): H 8.480 8.480 7.958 0.522 RESID 235 (M): N 114.180 114.180 118.110 -3.930 RESID 235 (M): HA 4.272 4.272 4.047 0.225 RESID 235 (M): CA 59.003 59.003 59.165 -0.162 RESID 235 (M): CB 32.967 32.967 32.505 0.462 RESID 235 (M): H 7.950 7.950 8.352 -0.402 RESID 236 (K): N 120.217 120.217 119.848 0.369 RESID 236 (K): HA 3.945 3.945 3.864 0.081 RESID 236 (K): CA 58.378 58.378 58.617 -0.239 RESID 236 (K): CB 31.833 31.833 32.357 -0.524 RESID 236 (K): H 7.378 7.378 7.741 -0.363 RESID 237 (Y): N 115.853 115.853 114.975 0.878 RESID 237 (Y): HA 4.462 4.462 4.709 -0.247 RESID 237 (Y): CA 58.293 58.293 57.218 1.075 RESID 237 (Y): CB 38.668 38.668 38.346 0.322 RESID 237 (Y): H 7.392 7.392 7.441 -0.049 RESID 238 (N): N 115.965 115.965 113.721 2.244 RESID 238 (N): HA 4.403 4.403 4.331 0.072 RESID 238 (N): CA 54.834 54.834 54.760 0.074 RESID 238 (N): CB 36.881 36.881 36.838 0.043 RESID 238 (N): H 7.914 7.914 7.816 0.098 RESID 239 (Y): N 120.379 120.379 118.233 2.146 RESID 239 (Y): HA 4.675 4.675 4.767 -0.092 RESID 239 (Y): CA 57.387 57.387 58.253 -0.866 RESID 239 (Y): CB 37.788 37.788 39.072 -1.284 RESID 239 (Y): H 8.341 8.341 8.283 0.058 RESID 240 (E): N 122.559 122.559 123.409 -0.850 RESID 240 (E): HA 4.317 4.317 4.255 0.062 RESID 240 (E): CA 54.579 54.579 55.843 -1.264 RESID 240 (E): CB 30.802 30.802 29.666 1.136 RESID 240 (E): H 8.114 8.114 8.667 -0.553 RESID 241 (P): HA 4.314 4.314 4.425 -0.111 RESID 241 (P): CA 62.973 62.973 62.850 0.123 RESID 241 (P): CB 31.917 31.917 32.510 -0.593 RESID 242 (L): N 124.468 124.468 120.963 3.505 RESID 242 (L): HA 5.200 5.200 4.720 0.480 RESID 242 (L): CA 53.747 53.747 53.878 -0.131 RESID 242 (L): CB 45.560 45.560 46.376 -0.816 RESID 242 (L): H 9.650 9.650 9.236 0.414 RESID 243 (T): N 116.700 116.700 113.440 3.260 RESID 243 (T): HA 4.664 4.664 4.752 -0.088 RESID 243 (T): CA 59.429 59.429 59.914 -0.485 RESID 243 (T): CB 71.851 71.851 72.063 -0.212 RESID 243 (T): H 9.279 9.279 8.597 0.682 RESID 244 (Q): N 119.764 119.764 121.164 -1.400 RESID 244 (Q): HA 3.827 3.827 4.072 -0.245 RESID 244 (Q): CA 58.130 58.130 59.575 -1.445 RESID 244 (Q): CB 27.777 27.777 28.236 -0.459 RESID 244 (Q): H 8.959 8.959 8.900 0.059 RESID 245 (D): N 117.059 117.059 117.175 -0.116 RESID 245 (D): HA 4.325 4.325 4.337 -0.012 RESID 245 (D): CA 57.301 57.301 57.170 0.131 RESID 245 (D): CB 40.029 40.029 40.518 -0.489 RESID 245 (D): H 7.838 7.838 8.725 -0.887 RESID 246 (H): N 119.076 119.076 118.984 0.092 RESID 246 (H): HA 4.296 4.296 4.437 -0.141 RESID 246 (H): CA 58.645 58.645 59.294 -0.649 RESID 246 (H): CB 32.864 32.864 30.082 2.782 RESID 246 (H): H 7.333 7.333 7.554 -0.221 RESID 247 (V): N 118.215 118.215 119.767 -1.552 RESID 247 (V): HA 3.400 3.400 3.688 -0.288 RESID 247 (V): CA 67.257 67.257 66.607 0.650 RESID 247 (V): CB 31.010 31.010 31.135 -0.125 RESID 247 (V): H 7.565 7.565 8.548 -0.983 RESID 248 (D): N 119.651 119.651 119.560 0.091 RESID 248 (D): HA 4.358 4.358 4.306 0.052 RESID 248 (D): CA 57.557 57.557 57.432 0.125 RESID 248 (D): CB 40.027 40.027 41.037 -1.010 RESID 248 (D): H 8.142 8.142 8.200 -0.058 RESID 249 (I): N 123.545 123.545 116.683 6.862 RESID 249 (I): HA 3.756 3.756 3.854 -0.098 RESID 249 (I): CA 64.832 64.832 63.496 1.336 RESID 249 (I): CB 37.817 37.817 37.919 -0.101 RESID 249 (I): H 8.017 8.017 7.309 0.708 RESID 250 (L): N 117.125 117.125 117.701 -0.576 RESID 250 (L): HA 4.094 4.094 4.251 -0.157 RESID 250 (L): CA 55.004 55.004 55.521 -0.517 RESID 250 (L): CB 42.662 42.662 41.629 1.033 RESID 250 (L): H 7.217 7.217 7.740 -0.523 RESID 251 (G): N 108.388 108.388 108.815 -0.427 RESID 251 (G): CA 48.708 48.708 48.484 0.224 RESID 251 (G): H 7.794 7.794 7.908 -0.114 RESID 252 (P): HA 4.243 4.243 4.208 0.035 RESID 252 (P): CA 66.036 66.036 65.243 0.793 RESID 252 (P): CB 32.172 32.172 31.216 0.956 RESID 253 (L): N 117.852 117.852 118.311 -0.459 RESID 253 (L): HA 3.866 3.866 3.872 -0.006 RESID 253 (L): CA 57.301 57.301 57.138 0.163 RESID 253 (L): CB 40.539 40.539 40.900 -0.361 RESID 253 (L): H 7.344 7.344 7.395 -0.051 RESID 254 (S): N 117.191 117.191 115.782 1.409 RESID 254 (S): HA 4.154 4.154 4.379 -0.225 RESID 254 (S): CA 60.705 60.705 61.426 -0.721 RESID 254 (S): CB 63.286 63.286 62.763 0.523 RESID 254 (S): H 7.883 7.883 8.114 -0.231 RESID 255 (A): N 123.895 123.895 124.484 -0.589 RESID 255 (A): HA 4.078 4.078 4.191 -0.113 RESID 255 (A): CA 54.749 54.749 54.157 0.592 RESID 255 (A): CB 17.992 17.992 18.247 -0.255 RESID 255 (A): H 8.592 8.592 7.692 0.900 RESID 256 (Q): N 116.528 116.528 117.541 -1.013 RESID 256 (Q): HA 4.011 4.011 4.067 -0.056 RESID 256 (Q): CA 58.634 58.634 58.256 0.378 RESID 256 (Q): CB 28.939 28.939 29.186 -0.247 RESID 256 (Q): H 7.744 7.744 8.095 -0.351 RESID 257 (T): N 103.056 103.056 106.771 -3.715 RESID 257 (T): HA 4.277 4.277 4.504 -0.227 RESID 257 (T): CA 62.236 62.236 61.968 0.268 RESID 257 (T): CB 72.277 72.277 70.731 1.546 RESID 257 (T): H 7.401 7.401 7.706 -0.305 RESID 258 (G): N 111.697 111.697 111.364 0.333 RESID 258 (G): CA 45.900 45.900 45.653 0.247 RESID 258 (G): H 8.113 8.113 8.199 -0.086 RESID 259 (I): N 120.078 120.078 124.118 -4.040 RESID 259 (I): HA 4.451 4.451 4.225 0.226 RESID 259 (I): CA 58.903 58.903 58.918 -0.015 RESID 259 (I): CB 38.497 38.497 36.110 2.387 RESID 259 (I): H 7.598 7.598 7.641 -0.043 RESID 260 (A): N 107.454 107.454 131.471 -24.017 RESID 260 (A): HA 4.178 4.178 4.218 -0.040 RESID 260 (A): CA 52.622 52.622 52.507 0.116 RESID 260 (A): CB 18.417 18.417 19.718 -1.301 RESID 260 (A): H 9.477 9.477 8.635 0.842 RESID 261 (V): N 124.569 124.569 123.195 1.374 RESID 261 (V): HA 4.095 4.095 3.885 0.210 RESID 261 (V): CA 66.637 66.637 66.151 0.486 RESID 261 (V): CB 31.575 31.575 31.830 -0.255 RESID 261 (V): H 8.927 8.927 8.848 0.079 RESID 262 (L): N 117.285 117.285 118.320 -1.035 RESID 262 (L): HA 3.827 3.827 4.006 -0.179 RESID 262 (L): CA 58.067 58.067 57.247 0.820 RESID 262 (L): CB 39.774 39.774 40.907 -1.133 RESID 262 (L): H 8.949 8.949 7.995 0.954 RESID 263 (D): N 120.854 120.854 121.715 -0.861 RESID 263 (D): HA 4.639 4.639 4.720 -0.081 RESID 263 (D): CA 57.131 57.131 56.905 0.226 RESID 263 (D): CB 39.178 39.178 41.357 -2.179 RESID 263 (D): H 7.011 7.011 8.018 -1.007 RESID 264 (M): N 124.661 124.661 120.851 3.810 RESID 264 (M): HA 4.343 4.343 4.071 0.272 RESID 264 (M): CA 57.131 57.131 57.875 -0.744 RESID 264 (M): CB 31.172 31.172 31.812 -0.640 RESID 264 (M): H 8.025 8.025 8.128 -0.103 RESID 265 (C): N 117.740 117.740 118.217 -0.477 RESID 265 (C): HA 3.534 3.534 3.706 -0.172 RESID 265 (C): CA 64.317 64.317 63.608 0.709 RESID 265 (C): CB 25.564 25.564 26.039 -0.475 RESID 265 (C): H 8.703 8.703 8.479 0.224 RESID 266 (A): N 123.346 123.346 121.953 1.393 RESID 266 (A): HA 3.884 3.884 4.082 -0.198 RESID 266 (A): CA 55.174 55.174 55.216 -0.042 RESID 266 (A): CB 17.911 17.911 18.018 -0.107 RESID 266 (A): H 7.745 7.745 7.909 -0.164 RESID 267 (A): N 122.668 122.668 122.271 0.397 RESID 267 (A): HA 4.236 4.236 4.247 -0.011 RESID 267 (A): CA 54.778 54.778 54.932 -0.154 RESID 267 (A): CB 18.247 18.247 18.670 -0.423 RESID 267 (A): H 7.513 7.513 8.259 -0.746 RESID 268 (L): N 119.844 119.844 120.701 -0.857 RESID 268 (L): HA 3.924 3.924 3.940 -0.016 RESID 268 (L): CA 57.613 57.613 57.640 -0.027 RESID 268 (L): CB 40.681 40.681 41.339 -0.658 RESID 268 (L): H 8.304 8.304 8.409 -0.105 RESID 269 (K): N 119.140 119.140 119.408 -0.268 RESID 269 (K): HA 3.629 3.629 3.824 -0.195 RESID 269 (K): CA 60.279 60.279 60.383 -0.104 RESID 269 (K): CB 33.052 33.052 32.418 0.634 RESID 269 (K): H 8.881 8.881 8.728 0.153 RESID 270 (E): N 116.647 116.647 120.042 -3.395 RESID 270 (E): HA 4.085 4.085 4.149 -0.064 RESID 270 (E): CA 58.903 58.903 59.135 -0.231 RESID 270 (E): CB 29.223 29.223 29.439 -0.216 RESID 270 (E): H 7.107 7.107 7.983 -0.876 RESID 271 (L): N 120.657 120.657 120.579 0.078 RESID 271 (L): HA 3.992 3.992 4.204 -0.212 RESID 271 (L): CA 57.872 57.872 57.644 0.228 RESID 271 (L): CB 42.326 42.326 41.711 0.615 RESID 271 (L): H 7.757 7.757 8.175 -0.418 RESID 272 (L): N 119.651 119.651 118.044 1.607 RESID 272 (L): HA 3.535 3.535 3.676 -0.141 RESID 272 (L): CA 57.356 57.356 57.578 -0.223 RESID 272 (L): CB 40.880 40.880 41.488 -0.608 RESID 272 (L): H 8.336 8.336 8.245 0.091 RESID 273 (Q): N 113.087 113.087 114.703 -1.616 RESID 273 (Q): HA 4.099 4.099 3.964 0.135 RESID 273 (Q): CA 58.387 58.387 57.892 0.495 RESID 273 (Q): CB 30.159 30.159 29.696 0.463 RESID 273 (Q): H 7.422 7.422 7.834 -0.412 RESID 274 (N): N 113.925 113.925 113.706 0.219 RESID 274 (N): HA 4.921 4.921 4.902 0.019 RESID 274 (N): CA 53.747 53.747 52.898 0.849 RESID 274 (N): CB 40.625 40.625 41.162 -0.537 RESID 274 (N): H 8.388 8.388 8.226 0.162 RESID 275 (G): N 109.040 109.040 108.469 0.571 RESID 275 (G): CA 44.709 44.709 44.738 -0.029 RESID 275 (G): H 7.698 7.698 7.460 0.238 RESID 276 (M): N 115.183 115.183 120.759 -5.576 RESID 276 (M): HA 4.434 4.434 4.689 -0.255 RESID 276 (M): CA 56.791 56.791 55.310 1.481 RESID 276 (M): CB 33.637 33.637 32.778 0.859 RESID 276 (M): H 8.599 8.599 8.340 0.259 RESID 277 (N): N 118.020 118.020 117.753 0.267 RESID 277 (N): HA 4.301 4.301 4.380 -0.079 RESID 277 (N): CA 53.983 53.983 53.954 0.029 RESID 277 (N): CB 37.987 37.987 37.467 0.520 RESID 277 (N): H 9.033 9.033 8.587 0.446 RESID 278 (G): N 104.906 104.906 103.331 1.575 RESID 278 (G): CA 45.645 45.645 45.355 0.290 RESID 278 (G): H 8.538 8.538 8.504 0.034 RESID 279 (R): N 120.056 120.056 120.823 -0.767 RESID 279 (R): HA 4.237 4.237 4.253 -0.016 RESID 279 (R): CA 55.344 55.344 56.340 -0.996 RESID 279 (R): CB 31.491 31.491 30.926 0.565 RESID 279 (R): H 7.257 7.257 7.869 -0.612 RESID 280 (T): N 106.223 106.223 111.602 -5.379 RESID 280 (T): HA 5.028 5.028 5.362 -0.334 RESID 280 (T): CA 59.684 59.684 60.707 -1.023 RESID 280 (T): CB 72.787 72.787 70.943 1.844 RESID 280 (T): H 7.726 7.726 8.251 -0.525 RESID 281 (I): N 121.214 121.214 122.297 -1.083 RESID 281 (I): HA 4.301 4.301 4.586 -0.285 RESID 281 (I): CA 62.066 62.066 60.725 1.341 RESID 281 (I): CB 40.539 40.539 41.438 -0.899 RESID 281 (I): H 8.761 8.761 8.955 -0.194 RESID 282 (L): N 128.347 128.347 125.714 2.633 RESID 282 (L): HA 3.850 3.850 3.861 -0.011 RESID 282 (L): CA 55.344 55.344 55.720 -0.376 RESID 282 (L): CB 40.539 40.539 39.766 0.773 RESID 282 (L): H 9.905 9.905 9.226 0.679 RESID 283 (G): N 103.322 103.322 103.290 0.032 RESID 283 (G): CA 45.645 45.645 44.745 0.900 RESID 283 (G): H 8.937 8.937 8.407 0.530 RESID 284 (S): N 116.619 116.619 114.864 1.755 RESID 284 (S): HA 4.950 4.950 5.066 -0.116 RESID 284 (S): CA 56.961 56.961 55.788 1.173 RESID 284 (S): CB 65.044 65.044 64.087 0.957 RESID 284 (S): H 8.612 8.612 8.203 0.409 RESID 285 (T): N 114.513 114.513 116.022 -1.509 RESID 285 (T): HA 4.598 4.598 4.664 -0.066 RESID 285 (T): CA 61.739 61.739 63.386 -1.647 RESID 285 (T): CB 69.214 69.214 68.798 0.416 RESID 285 (T): H 8.601 8.601 8.521 0.080 RESID 286 (I): N 117.511 117.511 115.787 1.724 RESID 286 (I): HA 4.496 4.496 4.658 -0.162 RESID 286 (I): CA 59.173 59.173 59.458 -0.285 RESID 286 (I): CB 41.887 41.887 41.211 0.676 RESID 286 (I): H 7.931 7.931 7.348 0.583 RESID 287 (L): N 121.101 121.101 118.529 2.572 RESID 287 (L): HA 4.157 4.157 4.200 -0.043 RESID 287 (L): CA 54.520 54.520 53.699 0.821 RESID 287 (L): CB 40.083 40.083 42.772 -2.689 RESID 287 (L): H 8.025 8.025 8.083 -0.058 RESID 288 (E): HA 3.720 3.720 4.272 -0.552 RESID 288 (E): CA 55.770 55.770 54.465 1.305 RESID 288 (E): CB 29.904 29.904 32.932 -3.028 RESID 289 (D): N 121.287 121.287 118.119 3.168 RESID 289 (D): HA 4.513 4.513 4.690 -0.177 RESID 289 (D): CA 52.281 52.281 53.345 -1.064 RESID 289 (D): CB 42.922 42.922 40.764 2.158 RESID 289 (D): H 8.014 8.014 8.459 -0.445 RESID 290 (E): N 118.245 118.245 119.182 -0.937 RESID 290 (E): HA 3.904 3.904 4.080 -0.176 RESID 290 (E): CA 57.614 57.614 57.247 0.367 RESID 290 (E): CB 30.499 30.499 29.650 0.849 RESID 290 (E): H 7.432 7.432 8.580 -1.148 RESID 291 (F): N 120.606 120.606 117.853 2.753 RESID 291 (F): HA 4.838 4.838 4.716 0.122 RESID 291 (F): CA 56.536 56.536 56.581 -0.045 RESID 291 (F): CB 39.774 39.774 42.043 -2.269 RESID 291 (F): H 8.835 8.835 7.643 1.192 RESID 292 (T): N 111.349 111.349 111.771 -0.422 RESID 292 (T): HA 4.670 4.670 4.865 -0.195 RESID 292 (T): CA 59.344 59.344 57.936 1.408 RESID 292 (T): CB 69.299 69.299 69.636 -0.337 RESID 292 (T): H 8.757 8.757 8.317 0.440 RESID 293 (P): HA 3.988 3.988 4.584 -0.596 RESID 293 (P): CA 65.606 65.606 64.124 1.482 RESID 293 (P): CB 31.321 31.321 31.645 -0.324 RESID 294 (F): N 114.627 114.627 115.061 -0.434 RESID 294 (F): HA 4.201 4.201 4.458 -0.257 RESID 294 (F): CA 59.676 59.676 56.865 2.811 RESID 294 (F): CB 38.582 38.582 37.493 1.089 RESID 294 (F): H 7.310 7.310 7.738 -0.428 RESID 295 (D): N 120.210 120.210 120.712 -0.502 RESID 295 (D): HA 4.404 4.404 4.506 -0.102 RESID 295 (D): CA 57.098 57.098 55.545 1.553 RESID 295 (D): CB 41.475 41.475 41.460 0.015 RESID 295 (D): H 7.837 7.837 7.869 -0.032 RESID 296 (V): N 119.070 119.070 119.667 -0.597 RESID 296 (V): HA 3.602 3.602 3.721 -0.119 RESID 296 (V): CA 66.491 66.491 62.373 4.118 RESID 296 (V): CB 31.605 31.605 30.530 1.075 RESID 296 (V): H 7.945 7.945 7.617 0.328 RESID 297 (V): N 119.540 119.540 116.813 2.727 RESID 297 (V): HA 3.601 3.601 3.748 -0.147 RESID 297 (V): CA 66.379 66.379 63.478 2.901 RESID 297 (V): CB 31.605 31.605 32.046 -0.441 RESID 297 (V): H 8.109 8.109 8.385 -0.276 RESID 298 (R): N 119.680 119.680 114.177 5.503 RESID 298 (R): HA 4.010 4.010 3.818 0.192 RESID 298 (R): CA 58.634 58.634 58.196 0.438 RESID 298 (R): CB 30.028 30.028 28.186 1.842 RESID 298 (R): H 7.710 7.710 8.432 -0.722 RESID 299 (Q): N 117.786 117.786 116.473 1.313 RESID 299 (Q): HA 4.158 4.158 4.592 -0.434 RESID 299 (Q): CA 57.557 57.557 53.756 3.801 RESID 299 (Q): CB 29.308 29.308 32.476 -3.168 RESID 299 (Q): H 8.033 8.033 7.956 0.077 RESID 300 (C): N 115.786 115.786 119.400 -3.614 RESID 300 (C): HA 4.470 4.470 4.155 0.315 RESID 300 (C): CA 59.934 59.934 61.500 -1.566 RESID 300 (C): CB 28.293 28.293 27.673 0.620 RESID 300 (C): H 8.071 8.071 8.998 -0.927 RESID 301 (S): N 116.258 116.258 113.575 2.683 RESID 301 (S): HA 4.407 4.407 4.587 -0.180 RESID 301 (S): CA 59.485 59.485 58.040 1.445 RESID 301 (S): CB 63.286 63.286 63.524 -0.238 RESID 301 (S): H 7.883 7.883 7.789 0.094 RESID 302 (G): N 110.709 110.709 110.434 0.275 RESID 302 (G): CA 45.239 45.239 45.921 -0.682 RESID 302 (G): H 8.355 8.355 8.026 0.329 RESID 303 (V): N 119.189 119.189 116.329 2.860 RESID 303 (V): HA 4.057 4.057 3.687 0.370 RESID 303 (V): CA 62.236 62.236 64.480 -2.244 RESID 303 (V): CB 32.626 32.626 31.185 1.441 RESID 303 (V): H 7.710 7.710 8.241 -0.531 RESID 304 (T): N 118.009 118.009 112.045 5.964 RESID 304 (T): HA 4.279 4.279 4.332 -0.053 RESID 304 (T): CA 61.556 61.556 61.318 0.238 RESID 304 (T): CB 69.894 69.894 70.365 -0.471 RESID 304 (T): H 8.109 8.109 7.147 0.962 RESID 305 (F): N 123.287 123.287 118.921 4.366 RESID 305 (F): HA 4.605 4.605 4.823 -0.218 RESID 305 (F): CA 57.727 57.727 57.833 -0.105 RESID 305 (F): CB 39.859 39.859 40.873 -1.014 RESID 305 (F): H 8.298 8.298 8.119 0.179 N HA C CA CB H RESID 189 (Q): 3.192 0.166 ----- -1.705 0.452 0.174 RESID 190 (T): 4.322 0.038 ----- -1.580 0.968 0.510 RESID 191 (A): 2.636 -0.358 ----- 0.939 -0.596 0.838 RESID 192 (Q): -0.311 0.032 ----- -0.670 0.263 0.057 RESID 193 (A): 1.621 -0.278 ----- 1.141 -0.297 0.144 RESID 194 (A): 2.486 0.044 ----- -0.541 0.390 -0.231 RESID 195 (G): 1.126 ----- ----- -1.323 ----- -0.235 RESID 196 (T): -1.034 -0.128 ----- -0.943 -1.035 0.079 RESID 197 (D): 2.707 -0.151 ----- 0.061 -2.134 0.443 RESID 198 (T): 1.332 -0.385 ----- 0.468 -1.846 -0.194 RESID 199 (T): 3.295 -0.498 ----- 0.591 -0.452 -0.287 RESID 200 (I): -1.646 -0.501 ----- -0.057 0.333 0.159 RESID 201 (T): 6.017 -0.560 ----- -0.357 -1.276 -0.358 RESID 202 (L): -0.953 -0.351 ----- -0.166 1.951 0.394 RESID 203 (N): -0.053 -0.145 ----- -1.412 -0.962 -1.042 RESID 204 (V): 0.845 0.213 ----- -0.496 -0.295 -0.180 RESID 205 (L): -2.519 0.028 ----- 0.225 1.659 0.010 RESID 206 (A): -1.845 -0.206 ----- 0.970 -0.207 -0.069 RESID 207 (W): 0.376 -0.162 ----- -0.697 -0.850 0.016 RESID 208 (L): ----- -0.050 ----- -0.183 -0.415 -0.112 RESID 209 (Y): -1.608 -0.141 ----- 2.821 1.251 -0.138 RESID 210 (A): 1.260 0.026 ----- 0.086 -0.297 0.145 RESID 211 (A): 2.492 -0.066 ----- 0.903 -0.231 0.720 RESID 212 (V): 0.153 0.021 ----- -0.144 -0.009 -0.120 RESID 213 (I): 6.385 -0.109 ----- 1.119 0.159 0.268 RESID 214 (N): 1.001 -0.037 ----- -0.413 0.424 -0.429 RESID 215 (G): 0.346 ----- ----- 0.831 ----- -0.391 RESID 216 (D): 2.570 0.724 ----- -3.765 0.853 0.580 RESID 217 (R): -0.346 1.278 ----- -2.997 4.755 -0.179 RESID 218 (W): 1.142 -0.172 ----- 0.639 -0.222 0.127 RESID 219 (F): ----- -0.649 ----- -1.106 0.131 ----- RESID 220 (L): 2.426 0.039 ----- -0.508 -0.811 -0.789 RESID 221 (N): -2.473 -0.050 ----- -1.003 0.318 -0.359 RESID 222 (R): 2.079 0.563 ----- -2.022 1.563 0.052 RESID 223 (F): 5.436 0.107 ----- 0.369 -2.722 0.618 RESID 224 (T): 1.151 -0.304 ----- 0.317 -0.037 -0.166 RESID 225 (T): 1.948 0.255 ----- -0.414 -1.068 0.063 RESID 226 (T): -4.941 0.268 ----- -1.990 1.810 0.225 RESID 227 (L): -0.672 -0.206 ----- 0.514 -0.631 0.504 RESID 228 (N): -1.887 0.006 ----- -0.363 0.345 0.093 RESID 229 (D): -1.267 -0.087 ----- 0.267 -0.355 -0.017 RESID 230 (F): -0.914 -0.322 ----- 1.149 -0.556 0.172 RESID 231 (N): 0.597 0.226 ----- -0.837 -0.864 0.173 RESID 232 (L): 1.988 -0.191 ----- -0.069 0.854 -0.617 RESID 233 (V): -0.480 0.061 ----- -0.535 0.224 -0.433 RESID 234 (A): -0.391 -0.423 ----- 0.607 -1.066 0.522 RESID 235 (M): -3.930 0.225 ----- -0.162 0.462 -0.402 RESID 236 (K): 0.369 0.081 ----- -0.239 -0.524 -0.363 RESID 237 (Y): 0.878 -0.247 ----- 1.075 0.322 -0.049 RESID 238 (N): 2.244 0.072 ----- 0.074 0.043 0.098 RESID 239 (Y): 2.146 -0.092 ----- -0.866 -1.284 0.058 RESID 240 (E): -0.850 0.062 ----- -1.264 1.136 -0.553 RESID 241 (P): ----- -0.111 ----- 0.123 -0.593 ----- RESID 242 (L): 3.505 0.480 ----- -0.131 -0.816 0.414 RESID 243 (T): 3.260 -0.088 ----- -0.485 -0.212 0.682 RESID 244 (Q): -1.400 -0.245 ----- -1.445 -0.459 0.059 RESID 245 (D): -0.116 -0.012 ----- 0.131 -0.489 -0.887 RESID 246 (H): 0.092 -0.141 ----- -0.649 2.782 -0.221 RESID 247 (V): -1.552 -0.288 ----- 0.650 -0.125 -0.983 RESID 248 (D): 0.091 0.052 ----- 0.125 -1.010 -0.058 RESID 249 (I): 6.862 -0.098 ----- 1.336 -0.101 0.708 RESID 250 (L): -0.576 -0.157 ----- -0.517 1.033 -0.523 RESID 251 (G): -0.427 ----- ----- 0.224 ----- -0.114 RESID 252 (P): ----- 0.035 ----- 0.793 0.956 ----- RESID 253 (L): -0.459 -0.006 ----- 0.163 -0.361 -0.051 RESID 254 (S): 1.409 -0.225 ----- -0.721 0.523 -0.231 RESID 255 (A): -0.589 -0.113 ----- 0.592 -0.255 0.900 RESID 256 (Q): -1.013 -0.056 ----- 0.378 -0.247 -0.351 RESID 257 (T): -3.715 -0.227 ----- 0.268 1.546 -0.305 RESID 258 (G): 0.333 ----- ----- 0.247 ----- -0.086 RESID 259 (I): -4.040 0.226 ----- -0.015 2.387 -0.043 RESID 260 (A): -24.017 -0.040 ----- 0.116 -1.301 0.842 RESID 261 (V): 1.374 0.210 ----- 0.486 -0.255 0.079 RESID 262 (L): -1.035 -0.179 ----- 0.820 -1.133 0.954 RESID 263 (D): -0.861 -0.081 ----- 0.226 -2.179 -1.007 RESID 264 (M): 3.810 0.272 ----- -0.744 -0.640 -0.103 RESID 265 (C): -0.477 -0.172 ----- 0.709 -0.475 0.224 RESID 266 (A): 1.393 -0.198 ----- -0.042 -0.107 -0.164 RESID 267 (A): 0.397 -0.011 ----- -0.154 -0.423 -0.746 RESID 268 (L): -0.857 -0.016 ----- -0.027 -0.658 -0.105 RESID 269 (K): -0.268 -0.195 ----- -0.104 0.634 0.153 RESID 270 (E): -3.395 -0.064 ----- -0.231 -0.216 -0.876 RESID 271 (L): 0.078 -0.212 ----- 0.228 0.615 -0.418 RESID 272 (L): 1.607 -0.141 ----- -0.223 -0.608 0.091 RESID 273 (Q): -1.616 0.135 ----- 0.495 0.463 -0.412 RESID 274 (N): 0.219 0.019 ----- 0.849 -0.537 0.162 RESID 275 (G): 0.571 ----- ----- -0.029 ----- 0.238 RESID 276 (M): -5.576 -0.255 ----- 1.481 0.859 0.259 RESID 277 (N): 0.267 -0.079 ----- 0.029 0.520 0.446 RESID 278 (G): 1.575 ----- ----- 0.290 ----- 0.034 RESID 279 (R): -0.767 -0.016 ----- -0.996 0.565 -0.612 RESID 280 (T): -5.379 -0.334 ----- -1.023 1.844 -0.525 RESID 281 (I): -1.083 -0.285 ----- 1.341 -0.899 -0.194 RESID 282 (L): 2.633 -0.011 ----- -0.376 0.773 0.679 RESID 283 (G): 0.032 ----- ----- 0.900 ----- 0.530 RESID 284 (S): 1.755 -0.116 ----- 1.173 0.957 0.409 RESID 285 (T): -1.509 -0.066 ----- -1.647 0.416 0.080 RESID 286 (I): 1.724 -0.162 ----- -0.285 0.676 0.583 RESID 287 (L): 2.572 -0.043 ----- 0.821 -2.689 -0.058 RESID 288 (E): ----- -0.552 ----- 1.305 -3.028 ----- RESID 289 (D): 3.168 -0.177 ----- -1.064 2.158 -0.445 RESID 290 (E): -0.937 -0.176 ----- 0.367 0.849 -1.148 RESID 291 (F): 2.753 0.122 ----- -0.045 -2.269 1.192 RESID 292 (T): -0.422 -0.195 ----- 1.408 -0.337 0.440 RESID 293 (P): ----- -0.596 ----- 1.482 -0.324 ----- RESID 294 (F): -0.434 -0.257 ----- 2.811 1.089 -0.428 RESID 295 (D): -0.502 -0.102 ----- 1.553 0.015 -0.032 RESID 296 (V): -0.597 -0.119 ----- 4.118 1.075 0.328 RESID 297 (V): 2.727 -0.147 ----- 2.901 -0.441 -0.276 RESID 298 (R): 5.503 0.192 ----- 0.438 1.842 -0.722 RESID 299 (Q): 1.313 -0.434 ----- 3.801 -3.168 0.077 RESID 300 (C): -3.614 0.315 ----- -1.566 0.620 -0.927 RESID 301 (S): 2.683 -0.180 ----- 1.445 -0.238 0.094 RESID 302 (G): 0.275 ----- ----- -0.682 ----- 0.329 RESID 303 (V): 2.860 0.370 ----- -2.244 1.441 -0.531 RESID 304 (T): 5.964 -0.053 ----- 0.238 -0.471 0.962 RESID 305 (F): 4.366 -0.218 ----- -0.105 -1.014 0.179 DATA CS_STAT_INFO N RMS: 3.347 ppm Count: 112 Average Difference: -0.373 +/- 3.341 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 125 Average Difference: 0.019 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.184 ppm Count: 118 Average Difference: -0.041 +/- 1.188 ppm DATA CS_STAT_INFO CB RMS: 1.198 ppm Count: 110 Average Difference: 0.001 +/- 1.204 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 113 Average Difference: 0.019 +/- 0.468 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 188 (R): N 121.886 121.886 120.664 1.222 RESID 188 (R): HA 4.242 4.242 4.040 0.202 RESID 188 (R): CA 56.487 56.487 58.919 -2.432 RESID 188 (R): CB 30.857 30.857 30.258 0.600 RESID 188 (R): H 8.475 8.475 8.547 -0.072 RESID 189 (Q): N 121.336 121.336 117.531 3.805 RESID 189 (Q): HA 4.302 4.302 4.329 -0.027 RESID 189 (Q): CA 56.366 56.366 57.325 -0.959 RESID 189 (Q): CB 29.254 29.254 28.126 1.128 RESID 189 (Q): H 8.553 8.553 8.481 0.072 RESID 190 (T): N 115.273 115.273 108.703 6.570 RESID 190 (T): HA 4.275 4.275 4.605 -0.330 RESID 190 (T): CA 62.066 62.066 61.793 0.273 RESID 190 (T): CB 69.894 69.894 70.556 -0.662 RESID 190 (T): H 8.123 8.123 7.835 0.288 RESID 191 (A): N 126.029 126.029 124.675 1.354 RESID 191 (A): HA 4.247 4.247 3.933 0.314 RESID 191 (A): CA 52.537 52.537 55.460 -2.923 RESID 191 (A): CB 19.183 19.183 18.045 1.138 RESID 191 (A): H 8.284 8.284 8.462 -0.178 RESID 192 (Q): N 119.614 119.614 118.659 0.955 RESID 192 (Q): HA 4.217 4.217 4.040 0.177 RESID 192 (Q): CA 55.685 55.685 58.176 -2.491 RESID 192 (Q): CB 29.513 29.513 27.912 1.601 RESID 192 (Q): H 8.287 8.287 8.525 -0.238 RESID 193 (A): N 125.571 125.571 122.240 3.331 RESID 193 (A): HA 4.246 4.246 4.272 -0.026 RESID 193 (A): CA 52.537 52.537 54.369 -1.832 RESID 193 (A): CB 19.268 19.268 18.114 1.154 RESID 193 (A): H 8.271 8.271 7.592 0.679 RESID 194 (A): N 123.461 123.461 119.737 3.724 RESID 194 (A): HA 4.250 4.250 4.068 0.182 RESID 194 (A): CA 52.593 52.593 54.149 -1.556 RESID 194 (A): CB 19.324 19.324 18.599 0.725 RESID 194 (A): H 8.275 8.275 8.301 -0.026 RESID 195 (G): N 108.312 108.312 107.857 0.455 RESID 195 (G): CA 45.219 45.219 45.920 -0.701 RESID 195 (G): H 8.328 8.328 7.670 0.658 RESID 196 (T): N 112.710 112.710 112.769 -0.059 RESID 196 (T): HA 4.334 4.334 4.125 0.209 RESID 196 (T): CA 61.471 61.471 63.758 -2.287 RESID 196 (T): CB 69.894 69.894 69.647 0.246 RESID 196 (T): H 7.998 7.998 7.760 0.238 RESID 197 (D): N 122.862 122.862 121.632 1.230 RESID 197 (D): HA 4.609 4.609 4.302 0.307 RESID 197 (D): CA 54.262 54.262 55.394 -1.132 RESID 197 (D): CB 41.135 41.135 39.757 1.378 RESID 197 (D): H 8.404 8.404 8.212 0.192 RESID 198 (T): N 114.709 114.709 110.882 3.827 RESID 198 (T): HA 4.400 4.400 4.481 -0.081 RESID 198 (T): CA 61.223 61.223 62.210 -0.987 RESID 198 (T): CB 70.490 70.490 69.616 0.874 RESID 198 (T): H 7.895 7.895 7.410 0.485 RESID 199 (T): N 122.785 122.785 120.901 1.884 RESID 199 (T): HA 3.961 3.961 4.218 -0.257 RESID 199 (T): CA 63.286 63.286 63.499 -0.213 RESID 199 (T): CB 68.958 68.958 68.913 0.045 RESID 199 (T): H 8.354 8.354 8.179 0.175 RESID 200 (I): N 127.902 127.902 129.942 -2.040 RESID 200 (I): HA 3.807 3.807 4.175 -0.368 RESID 200 (I): CA 60.965 60.965 61.495 -0.530 RESID 200 (I): CB 35.860 35.860 35.759 0.101 RESID 200 (I): H 9.362 9.362 9.157 0.205 RESID 201 (T): N 130.379 130.379 122.406 7.973 RESID 201 (T): HA 3.521 3.521 4.034 -0.513 RESID 201 (T): CA 66.637 66.637 66.906 -0.269 RESID 201 (T): CB 67.411 67.411 68.582 -1.171 RESID 201 (T): H 7.834 7.834 8.086 -0.252 RESID 202 (L): N 120.049 120.049 121.754 -1.705 RESID 202 (L): HA 3.715 3.715 4.082 -0.367 RESID 202 (L): CA 58.387 58.387 58.700 -0.313 RESID 202 (L): CB 43.148 43.148 41.739 1.409 RESID 202 (L): H 8.913 8.913 8.601 0.312 RESID 203 (N): N 117.390 117.390 117.161 0.229 RESID 203 (N): HA 4.594 4.594 4.765 -0.171 RESID 203 (N): CA 54.520 54.520 55.558 -1.038 RESID 203 (N): CB 37.246 37.246 38.114 -0.868 RESID 203 (N): H 6.926 6.926 8.040 -1.114 RESID 204 (V): N 123.434 123.434 122.589 0.845 RESID 204 (V): HA 4.242 4.242 4.090 0.152 RESID 204 (V): CA 66.236 66.236 66.675 -0.439 RESID 204 (V): CB 31.605 31.605 31.727 -0.122 RESID 204 (V): H 7.660 7.660 7.755 -0.095 RESID 205 (L): N 117.301 117.301 120.215 -2.914 RESID 205 (L): HA 3.945 3.945 3.880 0.065 RESID 205 (L): CA 58.408 58.408 58.423 -0.015 RESID 205 (L): CB 42.918 42.918 41.116 1.802 RESID 205 (L): H 8.573 8.573 8.613 -0.040 RESID 206 (A): N 120.290 120.290 122.142 -1.852 RESID 206 (A): HA 4.012 4.012 4.212 -0.200 RESID 206 (A): CA 56.195 56.195 55.253 0.942 RESID 206 (A): CB 17.911 17.911 18.137 -0.226 RESID 206 (A): H 8.188 8.188 8.261 -0.073 RESID 207 (W): N 121.219 121.219 120.653 0.566 RESID 207 (W): HA 4.110 4.110 4.323 -0.213 RESID 207 (W): CA 61.224 61.224 61.885 -0.661 RESID 207 (W): CB 28.712 28.712 29.683 -0.971 RESID 207 (W): H 8.406 8.406 8.508 -0.102 RESID 208 (L): HA 3.517 3.517 3.720 -0.203 RESID 208 (L): CA 57.897 57.897 58.100 -0.203 RESID 208 (L): CB 40.880 40.880 40.964 -0.084 RESID 208 (L): H 8.620 8.620 8.810 -0.190 RESID 209 (Y): N 117.656 117.656 118.925 -1.269 RESID 209 (Y): HA 3.956 3.956 4.086 -0.130 RESID 209 (Y): CA 64.704 64.704 61.875 2.829 RESID 209 (Y): CB 38.793 38.793 37.516 1.277 RESID 209 (Y): H 8.368 8.368 8.606 -0.238 RESID 210 (A): N 122.658 122.658 121.399 1.259 RESID 210 (A): HA 3.837 3.837 3.808 0.028 RESID 210 (A): CA 55.036 55.036 54.801 0.235 RESID 210 (A): CB 17.311 17.311 17.932 -0.621 RESID 210 (A): H 8.461 8.461 8.572 -0.111 RESID 211 (A): N 123.868 123.868 121.601 2.267 RESID 211 (A): HA 3.761 3.761 3.735 0.026 RESID 211 (A): CA 55.551 55.551 54.876 0.675 RESID 211 (A): CB 17.992 17.992 18.257 -0.265 RESID 211 (A): H 8.564 8.564 7.820 0.744 RESID 212 (V): N 119.783 119.783 119.198 0.585 RESID 212 (V): HA 3.487 3.487 3.638 -0.151 RESID 212 (V): CA 66.576 66.576 66.463 0.113 RESID 212 (V): CB 31.575 31.575 31.165 0.410 RESID 212 (V): H 8.008 8.008 8.171 -0.163 RESID 213 (I): N 124.428 124.428 117.967 6.461 RESID 213 (I): HA 3.559 3.559 3.692 -0.133 RESID 213 (I): CA 65.526 65.526 64.489 1.037 RESID 213 (I): CB 37.902 37.902 37.783 0.119 RESID 213 (I): H 8.576 8.576 8.258 0.318 RESID 214 (N): N 116.563 116.563 115.567 0.996 RESID 214 (N): HA 4.565 4.565 4.592 -0.027 RESID 214 (N): CA 54.579 54.579 55.035 -0.456 RESID 214 (N): CB 40.340 40.340 39.954 0.386 RESID 214 (N): H 7.714 7.714 7.965 -0.251 RESID 215 (G): N 107.004 107.004 107.241 -0.237 RESID 215 (G): CA 45.683 45.683 44.877 0.806 RESID 215 (G): H 7.861 7.861 8.340 -0.479 RESID 216 (D): N 125.780 125.780 125.235 0.545 RESID 216 (D): HA 5.019 5.019 4.604 0.415 RESID 216 (D): CA 53.643 53.643 55.581 -1.938 RESID 216 (D): CB 41.561 41.561 40.799 0.762 RESID 216 (D): H 8.560 8.560 8.193 0.367 RESID 217 (R): N 115.297 115.297 121.016 -5.719 RESID 217 (R): HA 3.711 3.711 2.984 0.727 RESID 217 (R): CA 54.520 54.520 54.860 -0.340 RESID 217 (R): CB 32.116 32.116 30.505 1.611 RESID 217 (R): H 7.984 7.984 7.812 0.172 RESID 218 (W): N 119.754 119.754 120.247 -0.493 RESID 218 (W): HA 4.120 4.120 4.239 -0.119 RESID 218 (W): CA 58.387 58.387 58.068 0.319 RESID 218 (W): CB 28.372 28.372 28.066 0.306 RESID 218 (W): H 7.368 7.368 7.340 0.028 RESID 219 (F): HA 3.919 3.919 4.494 -0.575 RESID 219 (F): CA 55.315 55.315 55.829 -0.514 RESID 219 (F): CB 37.277 37.277 37.343 -0.066 RESID 220 (L): N 122.632 122.632 121.195 1.437 RESID 220 (L): HA 3.931 3.931 4.007 -0.076 RESID 220 (L): CA 55.315 55.315 55.000 0.315 RESID 220 (L): CB 40.790 40.790 41.301 -0.511 RESID 220 (L): H 6.447 6.447 7.069 -0.622 RESID 221 (N): N 119.503 119.503 123.014 -3.511 RESID 221 (N): HA 4.709 4.709 4.608 0.101 RESID 221 (N): CA 52.026 52.026 53.075 -1.049 RESID 221 (N): CB 40.598 40.598 39.703 0.895 RESID 221 (N): H 8.105 8.105 8.409 -0.304 RESID 222 (R): N 116.408 116.408 121.368 -4.960 RESID 222 (R): HA 4.293 4.293 4.089 0.204 RESID 222 (R): CA 55.600 55.600 57.191 -1.591 RESID 222 (R): CB 28.997 28.997 30.161 -1.164 RESID 222 (R): H 8.099 8.099 8.661 -0.562 RESID 223 (F): N 120.398 120.398 116.165 4.233 RESID 223 (F): HA 4.813 4.813 4.775 0.038 RESID 223 (F): CA 56.081 56.081 55.929 0.152 RESID 223 (F): CB 40.085 40.085 42.121 -2.036 RESID 223 (F): H 7.842 7.842 8.328 -0.486 RESID 224 (T): N 112.040 112.040 111.872 0.168 RESID 224 (T): HA 4.653 4.653 4.577 0.076 RESID 224 (T): CA 60.708 60.708 61.859 -1.151 RESID 224 (T): CB 71.000 71.000 69.975 1.025 RESID 224 (T): H 8.231 8.231 8.362 -0.131 RESID 225 (T): N 116.627 116.627 114.559 2.068 RESID 225 (T): HA 4.925 4.925 4.633 0.292 RESID 225 (T): CA 59.677 59.677 59.684 -0.007 RESID 225 (T): CB 69.989 69.989 70.616 -0.627 RESID 225 (T): H 8.107 8.107 8.021 0.086 RESID 226 (T): N 111.263 111.263 115.545 -4.282 RESID 226 (T): HA 4.727 4.727 4.536 0.191 RESID 226 (T): CA 59.740 59.740 60.880 -1.140 RESID 226 (T): CB 72.052 72.052 70.334 1.718 RESID 226 (T): H 8.481 8.481 8.174 0.307 RESID 227 (L): N 123.989 123.989 124.132 -0.143 RESID 227 (L): HA 3.986 3.986 4.177 -0.191 RESID 227 (L): CA 58.903 58.903 58.169 0.734 RESID 227 (L): CB 41.561 41.561 41.897 -0.336 RESID 227 (L): H 9.259 9.259 8.815 0.444 RESID 228 (N): N 115.183 115.183 117.136 -1.953 RESID 228 (N): HA 4.435 4.435 4.430 0.005 RESID 228 (N): CA 56.961 56.961 57.342 -0.381 RESID 228 (N): CB 38.497 38.497 38.151 0.346 RESID 228 (N): H 8.598 8.598 8.496 0.102 RESID 229 (D): N 118.746 118.746 120.017 -1.271 RESID 229 (D): HA 4.367 4.367 4.455 -0.088 RESID 229 (D): CA 57.387 57.387 57.086 0.301 RESID 229 (D): CB 40.625 40.625 40.964 -0.339 RESID 229 (D): H 7.847 7.847 7.905 -0.058 RESID 230 (F): N 120.193 120.193 121.163 -0.970 RESID 230 (F): HA 3.808 3.808 4.142 -0.334 RESID 230 (F): CA 62.747 62.747 61.568 1.179 RESID 230 (F): CB 38.753 38.753 39.305 -0.552 RESID 230 (F): H 8.547 8.547 8.310 0.237 RESID 231 (N): N 118.852 118.852 118.305 0.547 RESID 231 (N): HA 4.472 4.472 4.239 0.233 RESID 231 (N): CA 55.344 55.344 56.224 -0.880 RESID 231 (N): CB 37.391 37.391 38.216 -0.825 RESID 231 (N): H 8.727 8.727 8.556 0.171 RESID 232 (L): N 120.221 120.221 118.369 1.852 RESID 232 (L): HA 4.065 4.065 4.231 -0.166 RESID 232 (L): CA 58.152 58.152 58.309 -0.157 RESID 232 (L): CB 42.071 42.071 41.210 0.861 RESID 232 (L): H 7.516 7.516 8.168 -0.652 RESID 233 (V): N 119.649 119.649 119.589 0.060 RESID 233 (V): HA 3.604 3.604 3.502 0.102 RESID 233 (V): CA 65.864 65.864 66.441 -0.577 RESID 233 (V): CB 31.575 31.575 31.583 -0.008 RESID 233 (V): H 6.987 6.987 7.375 -0.388 RESID 234 (A): N 122.056 122.056 122.340 -0.284 RESID 234 (A): HA 3.451 3.451 3.816 -0.365 RESID 234 (A): CA 55.741 55.741 55.117 0.624 RESID 234 (A): CB 16.971 16.971 18.060 -1.089 RESID 234 (A): H 8.480 8.480 8.119 0.361 RESID 235 (M): N 114.180 114.180 118.071 -3.891 RESID 235 (M): HA 4.272 4.272 4.169 0.103 RESID 235 (M): CA 59.003 59.003 59.049 -0.046 RESID 235 (M): CB 32.967 32.967 32.563 0.404 RESID 235 (M): H 7.950 7.950 8.384 -0.434 RESID 236 (K): N 120.217 120.217 120.005 0.212 RESID 236 (K): HA 3.945 3.945 3.864 0.081 RESID 236 (K): CA 58.378 58.378 58.595 -0.217 RESID 236 (K): CB 31.833 31.833 32.367 -0.534 RESID 236 (K): H 7.378 7.378 7.943 -0.565 RESID 237 (Y): N 115.853 115.853 114.901 0.952 RESID 237 (Y): HA 4.462 4.462 4.628 -0.166 RESID 237 (Y): CA 58.293 58.293 56.962 1.331 RESID 237 (Y): CB 38.668 38.668 37.870 0.798 RESID 237 (Y): H 7.392 7.392 7.379 0.013 RESID 238 (N): N 115.965 115.965 115.929 0.036 RESID 238 (N): HA 4.403 4.403 4.377 0.026 RESID 238 (N): CA 54.834 54.834 54.480 0.353 RESID 238 (N): CB 36.881 36.881 37.684 -0.803 RESID 238 (N): H 7.914 7.914 7.763 0.150 RESID 239 (Y): N 120.379 120.379 118.092 2.287 RESID 239 (Y): HA 4.675 4.675 4.716 -0.041 RESID 239 (Y): CA 57.387 57.387 57.296 0.091 RESID 239 (Y): CB 37.788 37.788 39.004 -1.216 RESID 239 (Y): H 8.341 8.341 8.291 0.050 RESID 240 (E): N 122.559 122.559 122.871 -0.312 RESID 240 (E): HA 4.317 4.317 4.353 -0.036 RESID 240 (E): CA 54.579 54.579 55.848 -1.269 RESID 240 (E): CB 30.802 30.802 29.810 0.992 RESID 240 (E): H 8.114 8.114 8.763 -0.649 RESID 241 (P): HA 4.314 4.314 4.424 -0.110 RESID 241 (P): CA 62.973 62.973 62.745 0.228 RESID 241 (P): CB 31.917 31.917 32.487 -0.570 RESID 242 (L): N 124.468 124.468 120.897 3.571 RESID 242 (L): HA 5.200 5.200 4.713 0.487 RESID 242 (L): CA 53.747 53.747 53.950 -0.203 RESID 242 (L): CB 45.560 45.560 46.418 -0.858 RESID 242 (L): H 9.650 9.650 9.284 0.366 RESID 243 (T): N 116.700 116.700 113.253 3.447 RESID 243 (T): HA 4.664 4.664 4.854 -0.190 RESID 243 (T): CA 59.429 59.429 59.775 -0.346 RESID 243 (T): CB 71.851 71.851 71.829 0.022 RESID 243 (T): H 9.279 9.279 8.530 0.749 RESID 244 (Q): N 119.764 119.764 121.498 -1.734 RESID 244 (Q): HA 3.827 3.827 4.043 -0.216 RESID 244 (Q): CA 58.130 58.130 59.295 -1.165 RESID 244 (Q): CB 27.777 27.777 28.200 -0.422 RESID 244 (Q): H 8.959 8.959 8.935 0.024 RESID 245 (D): N 117.059 117.059 116.520 0.539 RESID 245 (D): HA 4.325 4.325 4.333 -0.008 RESID 245 (D): CA 57.301 57.301 57.073 0.228 RESID 245 (D): CB 40.029 40.029 40.486 -0.457 RESID 245 (D): H 7.838 7.838 8.800 -0.962 RESID 246 (H): N 119.076 119.076 118.815 0.261 RESID 246 (H): HA 4.296 4.296 4.468 -0.172 RESID 246 (H): CA 58.645 58.645 59.132 -0.487 RESID 246 (H): CB 32.864 32.864 30.128 2.736 RESID 246 (H): H 7.333 7.333 7.394 -0.061 RESID 247 (V): N 118.215 118.215 119.829 -1.614 RESID 247 (V): HA 3.400 3.400 3.693 -0.293 RESID 247 (V): CA 67.257 67.257 66.553 0.704 RESID 247 (V): CB 31.010 31.010 31.105 -0.095 RESID 247 (V): H 7.565 7.565 8.534 -0.969 RESID 248 (D): N 119.651 119.651 119.465 0.186 RESID 248 (D): HA 4.358 4.358 4.326 0.032 RESID 248 (D): CA 57.557 57.557 57.348 0.209 RESID 248 (D): CB 40.027 40.027 41.022 -0.995 RESID 248 (D): H 8.142 8.142 8.268 -0.126 RESID 249 (I): N 123.545 123.545 117.744 5.801 RESID 249 (I): HA 3.756 3.756 3.874 -0.118 RESID 249 (I): CA 64.832 64.832 63.740 1.092 RESID 249 (I): CB 37.817 37.817 37.972 -0.155 RESID 249 (I): H 8.017 8.017 7.243 0.774 RESID 250 (L): N 117.125 117.125 117.828 -0.703 RESID 250 (L): HA 4.094 4.094 4.284 -0.190 RESID 250 (L): CA 55.004 55.004 55.554 -0.550 RESID 250 (L): CB 42.662 42.662 41.628 1.034 RESID 250 (L): H 7.217 7.217 7.794 -0.577 RESID 251 (G): N 108.388 108.388 108.733 -0.345 RESID 251 (G): CA 48.708 48.708 48.449 0.259 RESID 251 (G): H 7.794 7.794 7.938 -0.144 RESID 252 (P): HA 4.243 4.243 4.150 0.093 RESID 252 (P): CA 66.036 66.036 65.794 0.242 RESID 252 (P): CB 32.172 32.172 31.469 0.703 RESID 253 (L): N 117.852 117.852 116.724 1.128 RESID 253 (L): HA 3.866 3.866 3.848 0.018 RESID 253 (L): CA 57.301 57.301 57.381 -0.080 RESID 253 (L): CB 40.539 40.539 41.211 -0.672 RESID 253 (L): H 7.344 7.344 7.380 -0.036 RESID 254 (S): N 117.191 117.191 114.525 2.666 RESID 254 (S): HA 4.154 4.154 4.179 -0.025 RESID 254 (S): CA 60.705 60.705 60.942 -0.237 RESID 254 (S): CB 63.286 63.286 63.221 0.065 RESID 254 (S): H 7.883 7.883 8.293 -0.410 RESID 255 (A): N 123.895 123.895 124.122 -0.227 RESID 255 (A): HA 4.078 4.078 4.157 -0.079 RESID 255 (A): CA 54.749 54.749 54.413 0.336 RESID 255 (A): CB 17.992 17.992 18.225 -0.233 RESID 255 (A): H 8.592 8.592 7.870 0.722 RESID 256 (Q): N 116.528 116.528 117.129 -0.601 RESID 256 (Q): HA 4.011 4.011 4.102 -0.091 RESID 256 (Q): CA 58.634 58.634 58.009 0.625 RESID 256 (Q): CB 28.939 28.939 28.971 -0.032 RESID 256 (Q): H 7.744 7.744 8.198 -0.454 RESID 257 (T): N 103.056 103.056 109.161 -6.105 RESID 257 (T): HA 4.277 4.277 4.395 -0.118 RESID 257 (T): CA 62.236 62.236 62.134 0.102 RESID 257 (T): CB 72.277 72.277 69.969 2.308 RESID 257 (T): H 7.401 7.401 7.917 -0.516 RESID 258 (G): N 111.697 111.697 110.843 0.854 RESID 258 (G): CA 45.900 45.900 45.587 0.313 RESID 258 (G): H 8.113 8.113 7.823 0.290 RESID 259 (I): N 120.078 120.078 121.759 -1.681 RESID 259 (I): HA 4.451 4.451 4.299 0.152 RESID 259 (I): CA 58.903 58.903 60.293 -1.390 RESID 259 (I): CB 38.497 38.497 39.955 -1.458 RESID 259 (I): H 7.598 7.598 7.805 -0.207 RESID 260 (A): N 107.454 107.454 130.423 -22.969 RESID 260 (A): HA 4.178 4.178 4.319 -0.141 RESID 260 (A): CA 52.622 52.622 52.477 0.145 RESID 260 (A): CB 18.417 18.417 19.473 -1.056 RESID 260 (A): H 9.477 9.477 8.728 0.749 RESID 261 (V): N 124.569 124.569 123.113 1.456 RESID 261 (V): HA 4.095 4.095 3.885 0.210 RESID 261 (V): CA 66.637 66.637 66.130 0.507 RESID 261 (V): CB 31.575 31.575 31.706 -0.131 RESID 261 (V): H 8.927 8.927 8.868 0.059 RESID 262 (L): N 117.285 117.285 118.233 -0.948 RESID 262 (L): HA 3.827 3.827 3.993 -0.166 RESID 262 (L): CA 58.067 58.067 57.273 0.794 RESID 262 (L): CB 39.774 39.774 40.928 -1.154 RESID 262 (L): H 8.949 8.949 8.111 0.838 RESID 263 (D): N 120.854 120.854 120.937 -0.083 RESID 263 (D): HA 4.639 4.639 4.462 0.177 RESID 263 (D): CA 57.131 57.131 57.072 0.059 RESID 263 (D): CB 39.178 39.178 41.503 -2.325 RESID 263 (D): H 7.011 7.011 7.924 -0.913 RESID 264 (M): N 124.661 124.661 121.173 3.488 RESID 264 (M): HA 4.343 4.343 4.107 0.236 RESID 264 (M): CA 57.131 57.131 57.572 -0.441 RESID 264 (M): CB 31.172 31.172 31.921 -0.748 RESID 264 (M): H 8.025 8.025 7.888 0.137 RESID 265 (C): N 117.740 117.740 117.641 0.099 RESID 265 (C): HA 3.534 3.534 3.606 -0.072 RESID 265 (C): CA 64.317 64.317 63.704 0.613 RESID 265 (C): CB 25.564 25.564 26.470 -0.906 RESID 265 (C): H 8.703 8.703 8.632 0.071 RESID 266 (A): N 123.346 123.346 121.702 1.644 RESID 266 (A): HA 3.884 3.884 4.030 -0.146 RESID 266 (A): CA 55.174 55.174 54.903 0.271 RESID 266 (A): CB 17.911 17.911 18.061 -0.150 RESID 266 (A): H 7.745 7.745 7.717 0.028 RESID 267 (A): N 122.668 122.668 122.431 0.237 RESID 267 (A): HA 4.236 4.236 4.174 0.062 RESID 267 (A): CA 54.778 54.778 54.861 -0.083 RESID 267 (A): CB 18.247 18.247 18.684 -0.437 RESID 267 (A): H 7.513 7.513 8.175 -0.662 RESID 268 (L): N 119.844 119.844 120.667 -0.823 RESID 268 (L): HA 3.924 3.924 3.974 -0.050 RESID 268 (L): CA 57.613 57.613 57.575 0.038 RESID 268 (L): CB 40.681 40.681 41.412 -0.731 RESID 268 (L): H 8.304 8.304 8.477 -0.173 RESID 269 (K): N 119.140 119.140 119.455 -0.315 RESID 269 (K): HA 3.629 3.629 3.881 -0.252 RESID 269 (K): CA 60.279 60.279 60.178 0.101 RESID 269 (K): CB 33.052 33.052 32.385 0.667 RESID 269 (K): H 8.881 8.881 8.641 0.240 RESID 270 (E): N 116.647 116.647 119.727 -3.080 RESID 270 (E): HA 4.085 4.085 4.116 -0.031 RESID 270 (E): CA 58.903 58.903 59.281 -0.378 RESID 270 (E): CB 29.223 29.223 29.786 -0.563 RESID 270 (E): H 7.107 7.107 7.703 -0.596 RESID 271 (L): N 120.657 120.657 120.171 0.486 RESID 271 (L): HA 3.992 3.992 4.241 -0.249 RESID 271 (L): CA 57.872 57.872 57.654 0.218 RESID 271 (L): CB 42.326 42.326 41.880 0.446 RESID 271 (L): H 7.757 7.757 8.209 -0.452 RESID 272 (L): N 119.651 119.651 118.956 0.695 RESID 272 (L): HA 3.535 3.535 3.831 -0.296 RESID 272 (L): CA 57.356 57.356 57.291 0.065 RESID 272 (L): CB 40.880 40.880 41.664 -0.784 RESID 272 (L): H 8.336 8.336 8.490 -0.154 RESID 273 (Q): N 113.087 113.087 115.173 -2.086 RESID 273 (Q): HA 4.099 4.099 4.037 0.062 RESID 273 (Q): CA 58.387 58.387 56.938 1.449 RESID 273 (Q): CB 30.159 30.159 30.038 0.121 RESID 273 (Q): H 7.422 7.422 7.577 -0.155 RESID 274 (N): N 113.925 113.925 114.468 -0.543 RESID 274 (N): HA 4.921 4.921 4.779 0.142 RESID 274 (N): CA 53.747 53.747 52.974 0.773 RESID 274 (N): CB 40.625 40.625 41.383 -0.758 RESID 274 (N): H 8.388 8.388 7.793 0.595 RESID 275 (G): N 109.040 109.040 109.881 -0.841 RESID 275 (G): CA 44.709 44.709 45.234 -0.525 RESID 275 (G): H 7.698 7.698 8.176 -0.478 RESID 276 (M): N 115.183 115.183 116.659 -1.476 RESID 276 (M): HA 4.434 4.434 4.846 -0.412 RESID 276 (M): CA 56.791 56.791 54.288 2.503 RESID 276 (M): CB 33.637 33.637 32.629 1.008 RESID 276 (M): H 8.599 8.599 8.570 0.029 RESID 277 (N): N 118.020 118.020 120.874 -2.854 RESID 277 (N): HA 4.301 4.301 4.441 -0.140 RESID 277 (N): CA 53.983 53.983 55.066 -1.083 RESID 277 (N): CB 37.987 37.987 38.291 -0.305 RESID 277 (N): H 9.033 9.033 8.203 0.830 RESID 278 (G): N 104.906 104.906 110.264 -5.358 RESID 278 (G): CA 45.645 45.645 44.891 0.754 RESID 278 (G): H 8.538 8.538 8.526 0.012 RESID 279 (R): N 120.056 120.056 120.298 -0.242 RESID 279 (R): HA 4.237 4.237 4.776 -0.539 RESID 279 (R): CA 55.344 55.344 53.730 1.614 RESID 279 (R): CB 31.491 31.491 32.690 -1.199 RESID 279 (R): H 7.257 7.257 7.613 -0.356 RESID 280 (T): N 106.223 106.223 110.961 -4.738 RESID 280 (T): HA 5.028 5.028 5.265 -0.237 RESID 280 (T): CA 59.684 59.684 60.639 -0.955 RESID 280 (T): CB 72.787 72.787 71.986 0.801 RESID 280 (T): H 7.726 7.726 8.371 -0.645 RESID 281 (I): N 121.214 121.214 120.850 0.364 RESID 281 (I): HA 4.301 4.301 4.600 -0.299 RESID 281 (I): CA 62.066 62.066 60.706 1.360 RESID 281 (I): CB 40.539 40.539 41.984 -1.445 RESID 281 (I): H 8.761 8.761 8.921 -0.160 RESID 282 (L): N 128.347 128.347 125.028 3.319 RESID 282 (L): HA 3.850 3.850 3.866 -0.016 RESID 282 (L): CA 55.344 55.344 55.398 -0.054 RESID 282 (L): CB 40.539 40.539 39.829 0.710 RESID 282 (L): H 9.905 9.905 8.979 0.926 RESID 283 (G): N 103.322 103.322 103.411 -0.089 RESID 283 (G): CA 45.645 45.645 44.661 0.984 RESID 283 (G): H 8.937 8.937 8.457 0.480 RESID 284 (S): N 116.619 116.619 115.706 0.913 RESID 284 (S): HA 4.950 4.950 4.985 -0.035 RESID 284 (S): CA 56.961 56.961 55.933 1.028 RESID 284 (S): CB 65.044 65.044 64.702 0.342 RESID 284 (S): H 8.612 8.612 8.043 0.569 RESID 285 (T): N 114.513 114.513 117.408 -2.895 RESID 285 (T): HA 4.598 4.598 4.375 0.223 RESID 285 (T): CA 61.739 61.739 62.969 -1.230 RESID 285 (T): CB 69.214 69.214 68.758 0.456 RESID 285 (T): H 8.601 8.601 8.730 -0.129 RESID 286 (I): N 117.511 117.511 115.291 2.220 RESID 286 (I): HA 4.496 4.496 4.688 -0.192 RESID 286 (I): CA 59.173 59.173 59.211 -0.038 RESID 286 (I): CB 41.887 41.887 40.682 1.205 RESID 286 (I): H 7.931 7.931 7.448 0.483 RESID 287 (L): N 121.101 121.101 116.302 4.799 RESID 287 (L): HA 4.157 4.157 4.597 -0.440 RESID 287 (L): CA 54.520 54.520 53.306 1.214 RESID 287 (L): CB 40.083 40.083 44.359 -4.276 RESID 287 (L): H 8.025 8.025 8.151 -0.126 RESID 288 (E): HA 3.720 3.720 4.297 -0.577 RESID 288 (E): CA 55.770 55.770 54.285 1.485 RESID 288 (E): CB 29.904 29.904 32.630 -2.725 RESID 289 (D): N 121.287 121.287 118.581 2.706 RESID 289 (D): HA 4.513 4.513 4.573 -0.060 RESID 289 (D): CA 52.281 52.281 53.406 -1.125 RESID 289 (D): CB 42.922 42.922 40.828 2.094 RESID 289 (D): H 8.014 8.014 8.421 -0.407 RESID 290 (E): N 118.245 118.245 118.631 -0.386 RESID 290 (E): HA 3.904 3.904 4.050 -0.146 RESID 290 (E): CA 57.614 57.614 57.702 -0.088 RESID 290 (E): CB 30.499 30.499 29.557 0.942 RESID 290 (E): H 7.432 7.432 8.509 -1.077 RESID 291 (F): N 120.606 120.606 118.168 2.438 RESID 291 (F): HA 4.838 4.838 4.752 0.086 RESID 291 (F): CA 56.536 56.536 56.230 0.306 RESID 291 (F): CB 39.774 39.774 41.327 -1.552 RESID 291 (F): H 8.835 8.835 7.525 1.310 RESID 292 (T): N 111.349 111.349 113.684 -2.335 RESID 292 (T): HA 4.670 4.670 4.902 -0.232 RESID 292 (T): CA 59.344 59.344 58.239 1.105 RESID 292 (T): CB 69.299 69.299 68.780 0.519 RESID 292 (T): H 8.757 8.757 8.421 0.336 RESID 293 (P): HA 3.988 3.988 4.327 -0.339 RESID 293 (P): CA 65.606 65.606 64.703 0.903 RESID 293 (P): CB 31.321 31.321 31.579 -0.258 RESID 294 (F): N 114.627 114.627 114.655 -0.028 RESID 294 (F): HA 4.201 4.201 4.380 -0.179 RESID 294 (F): CA 59.676 59.676 57.772 1.904 RESID 294 (F): CB 38.582 38.582 37.358 1.224 RESID 294 (F): H 7.310 7.310 8.031 -0.721 RESID 295 (D): N 120.210 120.210 119.803 0.407 RESID 295 (D): HA 4.404 4.404 4.646 -0.241 RESID 295 (D): CA 57.098 57.098 55.929 1.169 RESID 295 (D): CB 41.475 41.475 41.715 -0.240 RESID 295 (D): H 7.837 7.837 7.580 0.257 RESID 296 (V): N 119.070 119.070 113.088 5.982 RESID 296 (V): HA 3.602 3.602 4.538 -0.936 RESID 296 (V): CA 66.491 66.491 60.732 5.759 RESID 296 (V): CB 31.605 31.605 31.944 -0.339 RESID 296 (V): H 7.945 7.945 7.605 0.340 RESID 297 (V): N 119.540 119.540 116.865 2.675 RESID 297 (V): HA 3.601 3.601 4.125 -0.524 RESID 297 (V): CA 66.379 66.379 61.944 4.435 RESID 297 (V): CB 31.605 31.605 32.066 -0.461 RESID 297 (V): H 8.109 8.109 7.588 0.521 RESID 298 (R): N 119.680 119.680 119.825 -0.145 RESID 298 (R): HA 4.010 4.010 4.186 -0.176 RESID 298 (R): CA 58.634 58.634 56.309 2.325 RESID 298 (R): CB 30.028 30.028 30.669 -0.641 RESID 298 (R): H 7.710 7.710 7.630 0.080 RESID 299 (Q): N 117.786 117.786 118.398 -0.612 RESID 299 (Q): HA 4.158 4.158 4.084 0.074 RESID 299 (Q): CA 57.557 57.557 57.539 0.018 RESID 299 (Q): CB 29.308 29.308 28.757 0.551 RESID 299 (Q): H 8.033 8.033 8.567 -0.534 RESID 300 (C): N 115.786 115.786 117.106 -1.320 RESID 300 (C): HA 4.470 4.470 4.784 -0.314 RESID 300 (C): CA 59.934 59.934 56.131 3.803 RESID 300 (C): CB 28.293 28.293 30.317 -2.024 RESID 300 (C): H 8.071 8.071 7.870 0.201 RESID 301 (S): N 116.258 116.258 118.017 -1.759 RESID 301 (S): HA 4.407 4.407 4.338 0.069 RESID 301 (S): CA 59.485 59.485 59.285 0.200 RESID 301 (S): CB 63.286 63.286 63.767 -0.481 RESID 301 (S): H 7.883 7.883 8.660 -0.777 RESID 302 (G): N 110.709 110.709 113.658 -2.949 RESID 302 (G): CA 45.239 45.239 47.592 -2.353 RESID 302 (G): H 8.355 8.355 9.284 -0.929 RESID 303 (V): N 119.189 119.189 118.996 0.193 RESID 303 (V): HA 4.057 4.057 3.893 0.164 RESID 303 (V): CA 62.236 62.236 65.014 -2.778 RESID 303 (V): CB 32.626 32.626 30.866 1.760 RESID 303 (V): H 7.710 7.710 7.978 -0.268 RESID 304 (T): N 118.009 118.009 112.921 5.088 RESID 304 (T): HA 4.279 4.279 4.070 0.209 RESID 304 (T): CA 61.556 61.556 63.830 -2.274 RESID 304 (T): CB 69.894 69.894 69.475 0.419 RESID 304 (T): H 8.109 8.109 8.037 0.072 RESID 305 (F): N 123.287 123.287 119.629 3.658 RESID 305 (F): HA 4.605 4.605 4.721 -0.116 RESID 305 (F): CA 57.727 57.727 58.413 -0.687 RESID 305 (F): CB 39.859 39.859 40.916 -1.057 RESID 305 (F): H 8.298 8.298 7.938 0.360 N HA C CA CB H RESID 189 (Q): 3.805 -0.027 ----- -0.959 1.128 0.072 RESID 190 (T): 6.570 -0.330 ----- 0.273 -0.662 0.288 RESID 191 (A): 1.354 0.314 ----- -2.923 1.138 -0.178 RESID 192 (Q): 0.955 0.177 ----- -2.491 1.601 -0.238 RESID 193 (A): 3.331 -0.026 ----- -1.832 1.154 0.679 RESID 194 (A): 3.724 0.182 ----- -1.556 0.725 -0.026 RESID 195 (G): 0.455 ----- ----- -0.701 ----- 0.658 RESID 196 (T): -0.059 0.209 ----- -2.287 0.246 0.238 RESID 197 (D): 1.230 0.307 ----- -1.132 1.378 0.192 RESID 198 (T): 3.827 -0.081 ----- -0.987 0.874 0.485 RESID 199 (T): 1.884 -0.257 ----- -0.213 0.045 0.175 RESID 200 (I): -2.040 -0.368 ----- -0.530 0.101 0.205 RESID 201 (T): 7.973 -0.513 ----- -0.269 -1.171 -0.252 RESID 202 (L): -1.705 -0.367 ----- -0.313 1.409 0.312 RESID 203 (N): 0.229 -0.171 ----- -1.038 -0.868 -1.114 RESID 204 (V): 0.845 0.152 ----- -0.439 -0.122 -0.095 RESID 205 (L): -2.914 0.065 ----- -0.015 1.802 -0.040 RESID 206 (A): -1.852 -0.200 ----- 0.942 -0.226 -0.073 RESID 207 (W): 0.566 -0.213 ----- -0.661 -0.971 -0.102 RESID 208 (L): ----- -0.203 ----- -0.203 -0.084 -0.190 RESID 209 (Y): -1.269 -0.130 ----- 2.829 1.277 -0.238 RESID 210 (A): 1.259 0.028 ----- 0.235 -0.621 -0.111 RESID 211 (A): 2.267 0.026 ----- 0.675 -0.265 0.744 RESID 212 (V): 0.585 -0.151 ----- 0.113 0.410 -0.163 RESID 213 (I): 6.461 -0.133 ----- 1.037 0.119 0.318 RESID 214 (N): 0.996 -0.027 ----- -0.456 0.386 -0.251 RESID 215 (G): -0.237 ----- ----- 0.806 ----- -0.479 RESID 216 (D): 0.545 0.415 ----- -1.938 0.762 0.367 RESID 217 (R): -5.719 0.727 ----- -0.340 1.611 0.172 RESID 218 (W): -0.493 -0.119 ----- 0.319 0.306 0.028 RESID 219 (F): ----- -0.575 ----- -0.514 -0.066 ----- RESID 220 (L): 1.437 -0.076 ----- 0.315 -0.511 -0.622 RESID 221 (N): -3.511 0.101 ----- -1.049 0.895 -0.304 RESID 222 (R): -4.960 0.204 ----- -1.591 -1.164 -0.562 RESID 223 (F): 4.233 0.038 ----- 0.152 -2.036 -0.486 RESID 224 (T): 0.168 0.076 ----- -1.151 1.025 -0.131 RESID 225 (T): 2.068 0.292 ----- -0.007 -0.627 0.086 RESID 226 (T): -4.282 0.191 ----- -1.140 1.718 0.307 RESID 227 (L): -0.143 -0.191 ----- 0.734 -0.336 0.444 RESID 228 (N): -1.953 0.005 ----- -0.381 0.346 0.102 RESID 229 (D): -1.271 -0.088 ----- 0.301 -0.339 -0.058 RESID 230 (F): -0.970 -0.334 ----- 1.179 -0.552 0.237 RESID 231 (N): 0.547 0.233 ----- -0.880 -0.825 0.171 RESID 232 (L): 1.852 -0.166 ----- -0.157 0.861 -0.652 RESID 233 (V): 0.060 0.102 ----- -0.577 -0.008 -0.388 RESID 234 (A): -0.284 -0.365 ----- 0.624 -1.089 0.361 RESID 235 (M): -3.891 0.103 ----- -0.046 0.404 -0.434 RESID 236 (K): 0.212 0.081 ----- -0.217 -0.534 -0.565 RESID 237 (Y): 0.952 -0.166 ----- 1.331 0.798 0.013 RESID 238 (N): 0.036 0.026 ----- 0.353 -0.803 0.150 RESID 239 (Y): 2.287 -0.041 ----- 0.091 -1.216 0.050 RESID 240 (E): -0.312 -0.036 ----- -1.269 0.992 -0.649 RESID 241 (P): ----- -0.110 ----- 0.228 -0.570 ----- RESID 242 (L): 3.571 0.487 ----- -0.203 -0.858 0.366 RESID 243 (T): 3.447 -0.190 ----- -0.346 0.022 0.749 RESID 244 (Q): -1.734 -0.216 ----- -1.165 -0.422 0.024 RESID 245 (D): 0.539 -0.008 ----- 0.228 -0.457 -0.962 RESID 246 (H): 0.261 -0.172 ----- -0.487 2.736 -0.061 RESID 247 (V): -1.614 -0.293 ----- 0.704 -0.095 -0.969 RESID 248 (D): 0.186 0.032 ----- 0.209 -0.995 -0.126 RESID 249 (I): 5.801 -0.118 ----- 1.092 -0.155 0.774 RESID 250 (L): -0.703 -0.190 ----- -0.550 1.034 -0.577 RESID 251 (G): -0.345 ----- ----- 0.259 ----- -0.144 RESID 252 (P): ----- 0.093 ----- 0.242 0.703 ----- RESID 253 (L): 1.128 0.018 ----- -0.080 -0.672 -0.036 RESID 254 (S): 2.666 -0.025 ----- -0.237 0.065 -0.410 RESID 255 (A): -0.227 -0.079 ----- 0.336 -0.233 0.722 RESID 256 (Q): -0.601 -0.091 ----- 0.625 -0.032 -0.454 RESID 257 (T): -6.105 -0.118 ----- 0.102 2.308 -0.516 RESID 258 (G): 0.854 ----- ----- 0.313 ----- 0.290 RESID 259 (I): -1.681 0.152 ----- -1.390 -1.458 -0.207 RESID 260 (A): -22.969 -0.141 ----- 0.145 -1.056 0.749 RESID 261 (V): 1.456 0.210 ----- 0.507 -0.131 0.059 RESID 262 (L): -0.948 -0.166 ----- 0.794 -1.154 0.838 RESID 263 (D): -0.083 0.177 ----- 0.059 -2.325 -0.913 RESID 264 (M): 3.488 0.236 ----- -0.441 -0.748 0.137 RESID 265 (C): 0.099 -0.072 ----- 0.613 -0.906 0.071 RESID 266 (A): 1.644 -0.146 ----- 0.271 -0.150 0.028 RESID 267 (A): 0.237 0.062 ----- -0.083 -0.437 -0.662 RESID 268 (L): -0.823 -0.050 ----- 0.038 -0.731 -0.173 RESID 269 (K): -0.315 -0.252 ----- 0.101 0.667 0.240 RESID 270 (E): -3.080 -0.031 ----- -0.378 -0.563 -0.596 RESID 271 (L): 0.486 -0.249 ----- 0.218 0.446 -0.452 RESID 272 (L): 0.695 -0.296 ----- 0.065 -0.784 -0.154 RESID 273 (Q): -2.086 0.062 ----- 1.449 0.121 -0.155 RESID 274 (N): -0.543 0.142 ----- 0.773 -0.758 0.595 RESID 275 (G): -0.841 ----- ----- -0.525 ----- -0.478 RESID 276 (M): -1.476 -0.412 ----- 2.503 1.008 0.029 RESID 277 (N): -2.854 -0.140 ----- -1.083 -0.305 0.830 RESID 278 (G): -5.358 ----- ----- 0.754 ----- 0.012 RESID 279 (R): -0.242 -0.539 ----- 1.614 -1.199 -0.356 RESID 280 (T): -4.738 -0.237 ----- -0.955 0.801 -0.645 RESID 281 (I): 0.364 -0.299 ----- 1.360 -1.445 -0.160 RESID 282 (L): 3.319 -0.016 ----- -0.054 0.710 0.926 RESID 283 (G): -0.089 ----- ----- 0.984 ----- 0.480 RESID 284 (S): 0.913 -0.035 ----- 1.028 0.342 0.569 RESID 285 (T): -2.895 0.223 ----- -1.230 0.456 -0.129 RESID 286 (I): 2.220 -0.192 ----- -0.038 1.205 0.483 RESID 287 (L): 4.799 -0.440 ----- 1.214 -4.276 -0.126 RESID 288 (E): ----- -0.577 ----- 1.485 -2.725 ----- RESID 289 (D): 2.706 -0.060 ----- -1.125 2.094 -0.407 RESID 290 (E): -0.386 -0.146 ----- -0.088 0.942 -1.077 RESID 291 (F): 2.438 0.086 ----- 0.306 -1.552 1.310 RESID 292 (T): -2.335 -0.232 ----- 1.105 0.519 0.336 RESID 293 (P): ----- -0.339 ----- 0.903 -0.258 ----- RESID 294 (F): -0.028 -0.179 ----- 1.904 1.224 -0.721 RESID 295 (D): 0.407 -0.241 ----- 1.169 -0.240 0.257 RESID 296 (V): 5.982 -0.936 ----- 5.759 -0.339 0.340 RESID 297 (V): 2.675 -0.524 ----- 4.435 -0.461 0.521 RESID 298 (R): -0.145 -0.176 ----- 2.325 -0.641 0.080 RESID 299 (Q): -0.612 0.074 ----- 0.018 0.551 -0.534 RESID 300 (C): -1.320 -0.314 ----- 3.803 -2.024 0.201 RESID 301 (S): -1.759 0.069 ----- 0.200 -0.481 -0.777 RESID 302 (G): -2.949 ----- ----- -2.353 ----- -0.929 RESID 303 (V): 0.193 0.164 ----- -2.778 1.760 -0.268 RESID 304 (T): 5.088 0.209 ----- -2.274 0.419 0.072 RESID 305 (F): 3.658 -0.116 ----- -0.687 -1.057 0.360 DATA CS_STAT_INFO N RMS: 3.391 ppm Count: 112 Average Difference: -0.138 +/- 3.403 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 125 Average Difference: 0.032 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.298 ppm Count: 118 Average Difference: -0.028 +/- 1.303 ppm DATA CS_STAT_INFO CB RMS: 1.076 ppm Count: 110 Average Difference: 0.032 +/- 1.080 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 113 Average Difference: 0.030 +/- 0.471 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 188 (R): N 121.886 121.886 121.790 0.096 RESID 188 (R): HA 4.242 4.242 4.085 0.157 RESID 188 (R): CA 56.487 56.487 58.772 -2.285 RESID 188 (R): CB 30.857 30.857 30.406 0.451 RESID 188 (R): H 8.475 8.475 8.653 -0.178 RESID 189 (Q): N 121.336 121.336 116.842 4.494 RESID 189 (Q): HA 4.302 4.302 4.215 0.087 RESID 189 (Q): CA 56.366 56.366 57.775 -1.409 RESID 189 (Q): CB 29.254 29.254 29.308 -0.054 RESID 189 (Q): H 8.553 8.553 8.502 0.051 RESID 190 (T): N 115.273 115.273 106.871 8.402 RESID 190 (T): HA 4.275 4.275 4.457 -0.182 RESID 190 (T): CA 62.066 62.066 61.408 0.658 RESID 190 (T): CB 69.894 69.894 70.246 -0.352 RESID 190 (T): H 8.123 8.123 7.744 0.379 RESID 191 (A): N 126.029 126.029 125.075 0.954 RESID 191 (A): HA 4.247 4.247 4.259 -0.012 RESID 191 (A): CA 52.537 52.537 53.028 -0.491 RESID 191 (A): CB 19.183 19.183 19.359 -0.176 RESID 191 (A): H 8.284 8.284 8.041 0.243 RESID 192 (Q): N 119.614 119.614 119.754 -0.140 RESID 192 (Q): HA 4.217 4.217 4.498 -0.281 RESID 192 (Q): CA 55.685 55.685 54.462 1.224 RESID 192 (Q): CB 29.513 29.513 30.442 -0.929 RESID 192 (Q): H 8.287 8.287 8.471 -0.184 RESID 193 (A): N 125.571 125.571 124.023 1.548 RESID 193 (A): HA 4.246 4.246 4.084 0.162 RESID 193 (A): CA 52.537 52.537 54.447 -1.909 RESID 193 (A): CB 19.268 19.268 18.399 0.869 RESID 193 (A): H 8.271 8.271 8.722 -0.451 RESID 194 (A): N 123.461 123.461 121.775 1.686 RESID 194 (A): HA 4.250 4.250 4.113 0.137 RESID 194 (A): CA 52.593 52.593 53.978 -1.385 RESID 194 (A): CB 19.324 19.324 18.210 1.114 RESID 194 (A): H 8.275 8.275 8.344 -0.069 RESID 195 (G): N 108.312 108.312 106.371 1.941 RESID 195 (G): CA 45.219 45.219 46.497 -1.278 RESID 195 (G): H 8.328 8.328 8.205 0.123 RESID 196 (T): N 112.710 112.710 115.695 -2.985 RESID 196 (T): HA 4.334 4.334 4.593 -0.259 RESID 196 (T): CA 61.471 61.471 61.148 0.323 RESID 196 (T): CB 69.894 69.894 69.374 0.520 RESID 196 (T): H 7.998 7.998 7.525 0.473 RESID 197 (D): N 122.862 122.862 121.384 1.478 RESID 197 (D): HA 4.609 4.609 4.435 0.174 RESID 197 (D): CA 54.262 54.262 55.395 -1.133 RESID 197 (D): CB 41.135 41.135 40.522 0.613 RESID 197 (D): H 8.404 8.404 7.941 0.463 RESID 198 (T): N 114.709 114.709 113.666 1.043 RESID 198 (T): HA 4.400 4.400 4.486 -0.086 RESID 198 (T): CA 61.223 61.223 62.148 -0.925 RESID 198 (T): CB 70.490 70.490 69.364 1.126 RESID 198 (T): H 7.895 7.895 7.561 0.334 RESID 199 (T): N 122.785 122.785 120.533 2.252 RESID 199 (T): HA 3.961 3.961 4.439 -0.478 RESID 199 (T): CA 63.286 63.286 62.158 1.128 RESID 199 (T): CB 68.958 68.958 69.395 -0.437 RESID 199 (T): H 8.354 8.354 8.384 -0.030 RESID 200 (I): N 127.902 127.902 130.155 -2.253 RESID 200 (I): HA 3.807 3.807 4.165 -0.358 RESID 200 (I): CA 60.965 60.965 61.710 -0.745 RESID 200 (I): CB 35.860 35.860 35.662 0.198 RESID 200 (I): H 9.362 9.362 9.262 0.100 RESID 201 (T): N 130.379 130.379 122.505 7.874 RESID 201 (T): HA 3.521 3.521 4.072 -0.551 RESID 201 (T): CA 66.637 66.637 67.046 -0.409 RESID 201 (T): CB 67.411 67.411 68.639 -1.228 RESID 201 (T): H 7.834 7.834 8.126 -0.292 RESID 202 (L): N 120.049 120.049 121.574 -1.525 RESID 202 (L): HA 3.715 3.715 4.114 -0.399 RESID 202 (L): CA 58.387 58.387 58.725 -0.338 RESID 202 (L): CB 43.148 43.148 41.743 1.405 RESID 202 (L): H 8.913 8.913 8.653 0.260 RESID 203 (N): N 117.390 117.390 117.342 0.048 RESID 203 (N): HA 4.594 4.594 4.869 -0.275 RESID 203 (N): CA 54.520 54.520 55.546 -1.026 RESID 203 (N): CB 37.246 37.246 38.323 -1.077 RESID 203 (N): H 6.926 6.926 7.984 -1.058 RESID 204 (V): N 123.434 123.434 122.761 0.673 RESID 204 (V): HA 4.242 4.242 4.009 0.233 RESID 204 (V): CA 66.236 66.236 66.761 -0.525 RESID 204 (V): CB 31.605 31.605 31.921 -0.316 RESID 204 (V): H 7.660 7.660 7.856 -0.196 RESID 205 (L): N 117.301 117.301 119.949 -2.648 RESID 205 (L): HA 3.945 3.945 3.972 -0.027 RESID 205 (L): CA 58.408 58.408 58.274 0.134 RESID 205 (L): CB 42.918 42.918 41.268 1.650 RESID 205 (L): H 8.573 8.573 8.613 -0.040 RESID 206 (A): N 120.290 120.290 122.091 -1.801 RESID 206 (A): HA 4.012 4.012 4.244 -0.232 RESID 206 (A): CA 56.195 56.195 55.272 0.923 RESID 206 (A): CB 17.911 17.911 18.237 -0.326 RESID 206 (A): H 8.188 8.188 8.336 -0.148 RESID 207 (W): N 121.219 121.219 120.582 0.637 RESID 207 (W): HA 4.110 4.110 4.383 -0.273 RESID 207 (W): CA 61.224 61.224 62.141 -0.917 RESID 207 (W): CB 28.712 28.712 29.791 -1.079 RESID 207 (W): H 8.406 8.406 8.529 -0.123 RESID 208 (L): HA 3.517 3.517 3.814 -0.297 RESID 208 (L): CA 57.897 57.897 58.031 -0.134 RESID 208 (L): CB 40.880 40.880 41.069 -0.189 RESID 208 (L): H 8.620 8.620 8.944 -0.324 RESID 209 (Y): N 117.656 117.656 119.101 -1.445 RESID 209 (Y): HA 3.956 3.956 4.053 -0.097 RESID 209 (Y): CA 64.704 64.704 62.044 2.660 RESID 209 (Y): CB 38.793 38.793 37.547 1.246 RESID 209 (Y): H 8.368 8.368 8.700 -0.332 RESID 210 (A): N 122.658 122.658 121.629 1.029 RESID 210 (A): HA 3.837 3.837 3.809 0.028 RESID 210 (A): CA 55.036 55.036 54.838 0.198 RESID 210 (A): CB 17.311 17.311 17.828 -0.517 RESID 210 (A): H 8.461 8.461 8.422 0.039 RESID 211 (A): N 123.868 123.868 121.808 2.060 RESID 211 (A): HA 3.761 3.761 3.843 -0.082 RESID 211 (A): CA 55.551 55.551 54.846 0.704 RESID 211 (A): CB 17.992 17.992 18.214 -0.222 RESID 211 (A): H 8.564 8.564 7.741 0.823 RESID 212 (V): N 119.783 119.783 119.192 0.591 RESID 212 (V): HA 3.487 3.487 3.602 -0.115 RESID 212 (V): CA 66.576 66.576 66.335 0.241 RESID 212 (V): CB 31.575 31.575 31.735 -0.160 RESID 212 (V): H 8.008 8.008 8.142 -0.134 RESID 213 (I): N 124.428 124.428 117.687 6.741 RESID 213 (I): HA 3.559 3.559 3.667 -0.108 RESID 213 (I): CA 65.526 65.526 64.456 1.070 RESID 213 (I): CB 37.902 37.902 37.848 0.054 RESID 213 (I): H 8.576 8.576 8.289 0.287 RESID 214 (N): N 116.563 116.563 115.675 0.888 RESID 214 (N): HA 4.565 4.565 4.581 -0.016 RESID 214 (N): CA 54.579 54.579 55.112 -0.533 RESID 214 (N): CB 40.340 40.340 39.879 0.461 RESID 214 (N): H 7.714 7.714 8.019 -0.305 RESID 215 (G): N 107.004 107.004 107.023 -0.019 RESID 215 (G): CA 45.683 45.683 44.850 0.833 RESID 215 (G): H 7.861 7.861 8.364 -0.503 RESID 216 (D): N 125.780 125.780 124.934 0.846 RESID 216 (D): HA 5.019 5.019 4.658 0.361 RESID 216 (D): CA 53.643 53.643 55.768 -2.125 RESID 216 (D): CB 41.561 41.561 40.880 0.681 RESID 216 (D): H 8.560 8.560 8.049 0.511 RESID 217 (R): N 115.297 115.297 121.427 -6.130 RESID 217 (R): HA 3.711 3.711 3.240 0.471 RESID 217 (R): CA 54.520 54.520 55.001 -0.481 RESID 217 (R): CB 32.116 32.116 30.443 1.673 RESID 217 (R): H 7.984 7.984 7.973 0.011 RESID 218 (W): N 119.754 119.754 120.961 -1.207 RESID 218 (W): HA 4.120 4.120 4.326 -0.206 RESID 218 (W): CA 58.387 58.387 58.635 -0.248 RESID 218 (W): CB 28.372 28.372 28.597 -0.225 RESID 218 (W): H 7.368 7.368 7.637 -0.269 RESID 219 (F): HA 3.919 3.919 4.581 -0.662 RESID 219 (F): CA 55.315 55.315 56.891 -1.576 RESID 219 (F): CB 37.277 37.277 37.509 -0.232 RESID 220 (L): N 122.632 122.632 122.842 -0.210 RESID 220 (L): HA 3.931 3.931 3.942 -0.011 RESID 220 (L): CA 55.315 55.315 55.046 0.269 RESID 220 (L): CB 40.790 40.790 41.892 -1.102 RESID 220 (L): H 6.447 6.447 6.948 -0.501 RESID 221 (N): N 119.503 119.503 123.159 -3.656 RESID 221 (N): HA 4.709 4.709 4.492 0.217 RESID 221 (N): CA 52.026 52.026 51.954 0.072 RESID 221 (N): CB 40.598 40.598 40.389 0.209 RESID 221 (N): H 8.105 8.105 8.249 -0.144 RESID 222 (R): N 116.408 116.408 117.069 -0.661 RESID 222 (R): HA 4.293 4.293 4.658 -0.365 RESID 222 (R): CA 55.600 55.600 54.298 1.302 RESID 222 (R): CB 28.997 28.997 29.379 -0.382 RESID 222 (R): H 8.099 8.099 8.254 -0.155 RESID 223 (F): N 120.398 120.398 119.577 0.821 RESID 223 (F): HA 4.813 4.813 4.538 0.275 RESID 223 (F): CA 56.081 56.081 57.796 -1.715 RESID 223 (F): CB 40.085 40.085 38.441 1.644 RESID 223 (F): H 7.842 7.842 7.857 -0.015 RESID 224 (T): N 112.040 112.040 115.131 -3.091 RESID 224 (T): HA 4.653 4.653 4.142 0.511 RESID 224 (T): CA 60.708 60.708 63.957 -3.249 RESID 224 (T): CB 71.000 71.000 69.359 1.641 RESID 224 (T): H 8.231 8.231 8.093 0.138 RESID 225 (T): N 116.627 116.627 112.954 3.673 RESID 225 (T): HA 4.925 4.925 4.567 0.358 RESID 225 (T): CA 59.677 59.677 61.179 -1.502 RESID 225 (T): CB 69.989 69.989 70.845 -0.856 RESID 225 (T): H 8.107 8.107 8.147 -0.040 RESID 226 (T): N 111.263 111.263 116.817 -5.554 RESID 226 (T): HA 4.727 4.727 4.512 0.215 RESID 226 (T): CA 59.740 59.740 61.353 -1.613 RESID 226 (T): CB 72.052 72.052 70.400 1.652 RESID 226 (T): H 8.481 8.481 8.315 0.166 RESID 227 (L): N 123.989 123.989 125.086 -1.097 RESID 227 (L): HA 3.986 3.986 4.182 -0.196 RESID 227 (L): CA 58.903 58.903 58.308 0.595 RESID 227 (L): CB 41.561 41.561 42.195 -0.634 RESID 227 (L): H 9.259 9.259 8.803 0.456 RESID 228 (N): N 115.183 115.183 117.174 -1.991 RESID 228 (N): HA 4.435 4.435 4.407 0.028 RESID 228 (N): CA 56.961 56.961 57.358 -0.397 RESID 228 (N): CB 38.497 38.497 38.165 0.332 RESID 228 (N): H 8.598 8.598 8.496 0.102 RESID 229 (D): N 118.746 118.746 120.373 -1.627 RESID 229 (D): HA 4.367 4.367 4.428 -0.061 RESID 229 (D): CA 57.387 57.387 57.293 0.094 RESID 229 (D): CB 40.625 40.625 40.934 -0.309 RESID 229 (D): H 7.847 7.847 8.007 -0.160 RESID 230 (F): N 120.193 120.193 120.884 -0.691 RESID 230 (F): HA 3.808 3.808 4.094 -0.286 RESID 230 (F): CA 62.747 62.747 61.892 0.855 RESID 230 (F): CB 38.753 38.753 39.191 -0.438 RESID 230 (F): H 8.547 8.547 8.390 0.157 RESID 231 (N): N 118.852 118.852 118.318 0.534 RESID 231 (N): HA 4.472 4.472 4.253 0.219 RESID 231 (N): CA 55.344 55.344 56.163 -0.820 RESID 231 (N): CB 37.391 37.391 38.088 -0.697 RESID 231 (N): H 8.727 8.727 8.522 0.205 RESID 232 (L): N 120.221 120.221 121.018 -0.797 RESID 232 (L): HA 4.065 4.065 3.962 0.103 RESID 232 (L): CA 58.152 58.152 58.200 -0.048 RESID 232 (L): CB 42.071 42.071 41.858 0.213 RESID 232 (L): H 7.516 7.516 8.474 -0.958 RESID 233 (V): N 119.649 119.649 118.743 0.906 RESID 233 (V): HA 3.604 3.604 3.546 0.058 RESID 233 (V): CA 65.864 65.864 65.947 -0.083 RESID 233 (V): CB 31.575 31.575 30.843 0.732 RESID 233 (V): H 6.987 6.987 8.109 -1.122 RESID 234 (A): N 122.056 122.056 122.348 -0.292 RESID 234 (A): HA 3.451 3.451 3.820 -0.369 RESID 234 (A): CA 55.741 55.741 55.087 0.654 RESID 234 (A): CB 16.971 16.971 18.161 -1.190 RESID 234 (A): H 8.480 8.480 8.082 0.398 RESID 235 (M): N 114.180 114.180 117.679 -3.499 RESID 235 (M): HA 4.272 4.272 4.193 0.079 RESID 235 (M): CA 59.003 59.003 58.807 0.196 RESID 235 (M): CB 32.967 32.967 32.516 0.451 RESID 235 (M): H 7.950 7.950 8.313 -0.363 RESID 236 (K): N 120.217 120.217 120.259 -0.042 RESID 236 (K): HA 3.945 3.945 3.851 0.094 RESID 236 (K): CA 58.378 58.378 58.568 -0.190 RESID 236 (K): CB 31.833 31.833 32.340 -0.507 RESID 236 (K): H 7.378 7.378 7.848 -0.470 RESID 237 (Y): N 115.853 115.853 116.587 -0.734 RESID 237 (Y): HA 4.462 4.462 4.777 -0.315 RESID 237 (Y): CA 58.293 58.293 56.590 1.703 RESID 237 (Y): CB 38.668 38.668 37.390 1.278 RESID 237 (Y): H 7.392 7.392 7.468 -0.076 RESID 238 (N): N 115.965 115.965 114.688 1.277 RESID 238 (N): HA 4.403 4.403 4.261 0.142 RESID 238 (N): CA 54.834 54.834 54.493 0.341 RESID 238 (N): CB 36.881 36.881 37.124 -0.243 RESID 238 (N): H 7.914 7.914 7.788 0.126 RESID 239 (Y): N 120.379 120.379 119.949 0.430 RESID 239 (Y): HA 4.675 4.675 4.682 -0.007 RESID 239 (Y): CA 57.387 57.387 58.203 -0.816 RESID 239 (Y): CB 37.788 37.788 38.452 -0.664 RESID 239 (Y): H 8.341 8.341 8.260 0.081 RESID 240 (E): N 122.559 122.559 123.681 -1.122 RESID 240 (E): HA 4.317 4.317 4.303 0.014 RESID 240 (E): CA 54.579 54.579 55.617 -1.038 RESID 240 (E): CB 30.802 30.802 29.638 1.164 RESID 240 (E): H 8.114 8.114 8.713 -0.599 RESID 241 (P): HA 4.314 4.314 4.464 -0.150 RESID 241 (P): CA 62.973 62.973 62.791 0.182 RESID 241 (P): CB 31.917 31.917 32.485 -0.568 RESID 242 (L): N 124.468 124.468 121.745 2.723 RESID 242 (L): HA 5.200 5.200 4.706 0.494 RESID 242 (L): CA 53.747 53.747 53.982 -0.235 RESID 242 (L): CB 45.560 45.560 46.193 -0.633 RESID 242 (L): H 9.650 9.650 9.386 0.264 RESID 243 (T): N 116.700 116.700 113.645 3.055 RESID 243 (T): HA 4.664 4.664 4.813 -0.149 RESID 243 (T): CA 59.429 59.429 60.050 -0.621 RESID 243 (T): CB 71.851 71.851 71.945 -0.094 RESID 243 (T): H 9.279 9.279 8.610 0.669 RESID 244 (Q): N 119.764 119.764 120.956 -1.192 RESID 244 (Q): HA 3.827 3.827 4.067 -0.240 RESID 244 (Q): CA 58.130 58.130 59.738 -1.608 RESID 244 (Q): CB 27.777 27.777 28.162 -0.385 RESID 244 (Q): H 8.959 8.959 9.003 -0.044 RESID 245 (D): N 117.059 117.059 117.483 -0.424 RESID 245 (D): HA 4.325 4.325 4.359 -0.034 RESID 245 (D): CA 57.301 57.301 56.830 0.471 RESID 245 (D): CB 40.029 40.029 40.256 -0.227 RESID 245 (D): H 7.838 7.838 8.960 -1.122 RESID 246 (H): N 119.076 119.076 117.902 1.174 RESID 246 (H): HA 4.296 4.296 4.553 -0.257 RESID 246 (H): CA 58.645 58.645 58.533 0.112 RESID 246 (H): CB 32.864 32.864 30.528 2.336 RESID 246 (H): H 7.333 7.333 7.597 -0.264 RESID 247 (V): N 118.215 118.215 121.041 -2.826 RESID 247 (V): HA 3.400 3.400 3.594 -0.194 RESID 247 (V): CA 67.257 67.257 66.771 0.486 RESID 247 (V): CB 31.010 31.010 31.745 -0.735 RESID 247 (V): H 7.565 7.565 8.471 -0.906 RESID 248 (D): N 119.651 119.651 119.621 0.030 RESID 248 (D): HA 4.358 4.358 4.340 0.018 RESID 248 (D): CA 57.557 57.557 57.391 0.166 RESID 248 (D): CB 40.027 40.027 40.950 -0.923 RESID 248 (D): H 8.142 8.142 8.421 -0.279 RESID 249 (I): N 123.545 123.545 118.538 5.007 RESID 249 (I): HA 3.756 3.756 3.895 -0.139 RESID 249 (I): CA 64.832 64.832 63.385 1.447 RESID 249 (I): CB 37.817 37.817 38.060 -0.243 RESID 249 (I): H 8.017 8.017 7.381 0.636 RESID 250 (L): N 117.125 117.125 117.889 -0.764 RESID 250 (L): HA 4.094 4.094 4.217 -0.123 RESID 250 (L): CA 55.004 55.004 55.334 -0.330 RESID 250 (L): CB 42.662 42.662 41.823 0.839 RESID 250 (L): H 7.217 7.217 7.923 -0.706 RESID 251 (G): N 108.388 108.388 108.759 -0.371 RESID 251 (G): CA 48.708 48.708 48.353 0.355 RESID 251 (G): H 7.794 7.794 7.938 -0.144 RESID 252 (P): HA 4.243 4.243 4.109 0.134 RESID 252 (P): CA 66.036 66.036 65.685 0.351 RESID 252 (P): CB 32.172 32.172 31.261 0.911 RESID 253 (L): N 117.852 117.852 116.957 0.895 RESID 253 (L): HA 3.866 3.866 3.872 -0.006 RESID 253 (L): CA 57.301 57.301 56.933 0.368 RESID 253 (L): CB 40.539 40.539 41.018 -0.479 RESID 253 (L): H 7.344 7.344 7.392 -0.048 RESID 254 (S): N 117.191 117.191 115.108 2.083 RESID 254 (S): HA 4.154 4.154 4.405 -0.251 RESID 254 (S): CA 60.705 60.705 60.944 -0.239 RESID 254 (S): CB 63.286 63.286 63.204 0.082 RESID 254 (S): H 7.883 7.883 8.116 -0.233 RESID 255 (A): N 123.895 123.895 124.423 -0.528 RESID 255 (A): HA 4.078 4.078 4.152 -0.074 RESID 255 (A): CA 54.749 54.749 54.325 0.424 RESID 255 (A): CB 17.992 17.992 18.239 -0.247 RESID 255 (A): H 8.592 8.592 7.787 0.805 RESID 256 (Q): N 116.528 116.528 117.334 -0.806 RESID 256 (Q): HA 4.011 4.011 4.132 -0.121 RESID 256 (Q): CA 58.634 58.634 57.964 0.670 RESID 256 (Q): CB 28.939 28.939 29.152 -0.213 RESID 256 (Q): H 7.744 7.744 7.930 -0.186 RESID 257 (T): N 103.056 103.056 108.092 -5.036 RESID 257 (T): HA 4.277 4.277 4.460 -0.183 RESID 257 (T): CA 62.236 62.236 61.900 0.336 RESID 257 (T): CB 72.277 72.277 70.788 1.489 RESID 257 (T): H 7.401 7.401 7.852 -0.451 RESID 258 (G): N 111.697 111.697 109.952 1.745 RESID 258 (G): CA 45.900 45.900 45.560 0.340 RESID 258 (G): H 8.113 8.113 8.044 0.069 RESID 259 (I): N 120.078 120.078 124.961 -4.883 RESID 259 (I): HA 4.451 4.451 4.100 0.351 RESID 259 (I): CA 58.903 58.903 60.264 -1.361 RESID 259 (I): CB 38.497 38.497 37.559 0.938 RESID 259 (I): H 7.598 7.598 7.591 0.007 RESID 260 (A): N 107.454 107.454 130.733 -23.279 RESID 260 (A): HA 4.178 4.178 4.267 -0.089 RESID 260 (A): CA 52.622 52.622 52.751 -0.129 RESID 260 (A): CB 18.417 18.417 19.515 -1.098 RESID 260 (A): H 9.477 9.477 8.548 0.929 RESID 261 (V): N 124.569 124.569 123.483 1.086 RESID 261 (V): HA 4.095 4.095 3.884 0.211 RESID 261 (V): CA 66.637 66.637 66.145 0.492 RESID 261 (V): CB 31.575 31.575 31.782 -0.207 RESID 261 (V): H 8.927 8.927 8.795 0.132 RESID 262 (L): N 117.285 117.285 118.559 -1.274 RESID 262 (L): HA 3.827 3.827 3.964 -0.137 RESID 262 (L): CA 58.067 58.067 57.380 0.687 RESID 262 (L): CB 39.774 39.774 40.821 -1.047 RESID 262 (L): H 8.949 8.949 8.143 0.806 RESID 263 (D): N 120.854 120.854 120.517 0.337 RESID 263 (D): HA 4.639 4.639 4.439 0.200 RESID 263 (D): CA 57.131 57.131 57.030 0.101 RESID 263 (D): CB 39.178 39.178 40.594 -1.417 RESID 263 (D): H 7.011 7.011 7.888 -0.877 RESID 264 (M): N 124.661 124.661 121.037 3.624 RESID 264 (M): HA 4.343 4.343 4.060 0.283 RESID 264 (M): CA 57.131 57.131 57.895 -0.764 RESID 264 (M): CB 31.172 31.172 31.775 -0.603 RESID 264 (M): H 8.025 8.025 8.207 -0.182 RESID 265 (C): N 117.740 117.740 118.429 -0.689 RESID 265 (C): HA 3.534 3.534 3.660 -0.126 RESID 265 (C): CA 64.317 64.317 63.691 0.626 RESID 265 (C): CB 25.564 25.564 26.058 -0.494 RESID 265 (C): H 8.703 8.703 8.454 0.249 RESID 266 (A): N 123.346 123.346 121.851 1.495 RESID 266 (A): HA 3.884 3.884 4.094 -0.210 RESID 266 (A): CA 55.174 55.174 55.062 0.112 RESID 266 (A): CB 17.911 17.911 18.029 -0.118 RESID 266 (A): H 7.745 7.745 8.230 -0.485 RESID 267 (A): N 122.668 122.668 122.590 0.078 RESID 267 (A): HA 4.236 4.236 4.143 0.093 RESID 267 (A): CA 54.778 54.778 54.858 -0.080 RESID 267 (A): CB 18.247 18.247 18.654 -0.407 RESID 267 (A): H 7.513 7.513 8.154 -0.641 RESID 268 (L): N 119.844 119.844 120.501 -0.657 RESID 268 (L): HA 3.924 3.924 4.024 -0.100 RESID 268 (L): CA 57.613 57.613 57.639 -0.026 RESID 268 (L): CB 40.681 40.681 41.455 -0.774 RESID 268 (L): H 8.304 8.304 8.435 -0.131 RESID 269 (K): N 119.140 119.140 119.852 -0.712 RESID 269 (K): HA 3.629 3.629 3.898 -0.269 RESID 269 (K): CA 60.279 60.279 60.478 -0.199 RESID 269 (K): CB 33.052 33.052 32.414 0.638 RESID 269 (K): H 8.881 8.881 8.789 0.092 RESID 270 (E): N 116.647 116.647 119.732 -3.085 RESID 270 (E): HA 4.085 4.085 4.167 -0.082 RESID 270 (E): CA 58.903 58.903 59.101 -0.198 RESID 270 (E): CB 29.223 29.223 29.468 -0.245 RESID 270 (E): H 7.107 7.107 7.906 -0.799 RESID 271 (L): N 120.657 120.657 120.815 -0.158 RESID 271 (L): HA 3.992 3.992 4.235 -0.243 RESID 271 (L): CA 57.872 57.872 57.748 0.124 RESID 271 (L): CB 42.326 42.326 41.759 0.567 RESID 271 (L): H 7.757 7.757 8.308 -0.551 RESID 272 (L): N 119.651 119.651 117.825 1.826 RESID 272 (L): HA 3.535 3.535 3.594 -0.059 RESID 272 (L): CA 57.356 57.356 57.031 0.325 RESID 272 (L): CB 40.880 40.880 41.553 -0.673 RESID 272 (L): H 8.336 8.336 8.169 0.167 RESID 273 (Q): N 113.087 113.087 114.510 -1.423 RESID 273 (Q): HA 4.099 4.099 4.128 -0.029 RESID 273 (Q): CA 58.387 58.387 57.897 0.491 RESID 273 (Q): CB 30.159 30.159 29.888 0.271 RESID 273 (Q): H 7.422 7.422 8.104 -0.682 RESID 274 (N): N 113.925 113.925 113.588 0.337 RESID 274 (N): HA 4.921 4.921 4.939 -0.018 RESID 274 (N): CA 53.747 53.747 53.068 0.679 RESID 274 (N): CB 40.625 40.625 41.470 -0.845 RESID 274 (N): H 8.388 8.388 8.280 0.108 RESID 275 (G): N 109.040 109.040 108.467 0.573 RESID 275 (G): CA 44.709 44.709 44.649 0.060 RESID 275 (G): H 7.698 7.698 7.628 0.070 RESID 276 (M): N 115.183 115.183 120.314 -5.131 RESID 276 (M): HA 4.434 4.434 4.785 -0.351 RESID 276 (M): CA 56.791 56.791 55.297 1.494 RESID 276 (M): CB 33.637 33.637 33.202 0.435 RESID 276 (M): H 8.599 8.599 8.307 0.292 RESID 277 (N): N 118.020 118.020 118.169 -0.149 RESID 277 (N): HA 4.301 4.301 4.380 -0.079 RESID 277 (N): CA 53.983 53.983 53.855 0.128 RESID 277 (N): CB 37.987 37.987 38.170 -0.183 RESID 277 (N): H 9.033 9.033 8.700 0.333 RESID 278 (G): N 104.906 104.906 103.347 1.559 RESID 278 (G): CA 45.645 45.645 45.460 0.185 RESID 278 (G): H 8.538 8.538 8.442 0.096 RESID 279 (R): N 120.056 120.056 120.445 -0.389 RESID 279 (R): HA 4.237 4.237 4.131 0.106 RESID 279 (R): CA 55.344 55.344 55.367 -0.023 RESID 279 (R): CB 31.491 31.491 29.714 1.777 RESID 279 (R): H 7.257 7.257 7.524 -0.267 RESID 280 (T): N 106.223 106.223 112.749 -6.526 RESID 280 (T): HA 5.028 5.028 4.660 0.368 RESID 280 (T): CA 59.684 59.684 62.700 -3.016 RESID 280 (T): CB 72.787 72.787 69.437 3.350 RESID 280 (T): H 7.726 7.726 8.149 -0.423 RESID 281 (I): N 121.214 121.214 123.914 -2.700 RESID 281 (I): HA 4.301 4.301 4.734 -0.433 RESID 281 (I): CA 62.066 62.066 61.410 0.656 RESID 281 (I): CB 40.539 40.539 40.134 0.405 RESID 281 (I): H 8.761 8.761 8.654 0.107 RESID 282 (L): N 128.347 128.347 118.609 9.738 RESID 282 (L): HA 3.850 3.850 4.417 -0.567 RESID 282 (L): CA 55.344 55.344 54.264 1.080 RESID 282 (L): CB 40.539 40.539 42.324 -1.785 RESID 282 (L): H 9.905 9.905 7.455 2.450 RESID 283 (G): N 103.322 103.322 107.230 -3.908 RESID 283 (G): CA 45.645 45.645 45.085 0.560 RESID 283 (G): H 8.937 8.937 8.424 0.513 RESID 284 (S): N 116.619 116.619 114.815 1.804 RESID 284 (S): HA 4.950 4.950 4.854 0.096 RESID 284 (S): CA 56.961 56.961 57.045 -0.084 RESID 284 (S): CB 65.044 65.044 65.046 -0.002 RESID 284 (S): H 8.612 8.612 7.894 0.718 RESID 285 (T): N 114.513 114.513 112.792 1.721 RESID 285 (T): HA 4.598 4.598 4.504 0.094 RESID 285 (T): CA 61.739 61.739 63.142 -1.403 RESID 285 (T): CB 69.214 69.214 68.986 0.228 RESID 285 (T): H 8.601 8.601 8.585 0.016 RESID 286 (I): N 117.511 117.511 115.902 1.609 RESID 286 (I): HA 4.496 4.496 4.688 -0.192 RESID 286 (I): CA 59.173 59.173 59.330 -0.157 RESID 286 (I): CB 41.887 41.887 41.477 0.410 RESID 286 (I): H 7.931 7.931 7.188 0.743 RESID 287 (L): N 121.101 121.101 118.335 2.766 RESID 287 (L): HA 4.157 4.157 4.469 -0.312 RESID 287 (L): CA 54.520 54.520 53.647 0.873 RESID 287 (L): CB 40.083 40.083 43.549 -3.466 RESID 287 (L): H 8.025 8.025 8.259 -0.234 RESID 288 (E): HA 3.720 3.720 4.270 -0.550 RESID 288 (E): CA 55.770 55.770 54.350 1.419 RESID 288 (E): CB 29.904 29.904 32.552 -2.648 RESID 289 (D): N 121.287 121.287 118.716 2.571 RESID 289 (D): HA 4.513 4.513 4.663 -0.150 RESID 289 (D): CA 52.281 52.281 53.262 -0.981 RESID 289 (D): CB 42.922 42.922 40.905 2.017 RESID 289 (D): H 8.014 8.014 8.392 -0.378 RESID 290 (E): N 118.245 118.245 118.544 -0.299 RESID 290 (E): HA 3.904 3.904 4.061 -0.157 RESID 290 (E): CA 57.614 57.614 56.842 0.772 RESID 290 (E): CB 30.499 30.499 29.480 1.018 RESID 290 (E): H 7.432 7.432 8.264 -0.832 RESID 291 (F): N 120.606 120.606 117.525 3.081 RESID 291 (F): HA 4.838 4.838 4.817 0.021 RESID 291 (F): CA 56.536 56.536 56.480 0.056 RESID 291 (F): CB 39.774 39.774 40.930 -1.156 RESID 291 (F): H 8.835 8.835 7.637 1.198 RESID 292 (T): N 111.349 111.349 118.458 -7.109 RESID 292 (T): HA 4.670 4.670 4.755 -0.085 RESID 292 (T): CA 59.344 59.344 59.861 -0.517 RESID 292 (T): CB 69.299 69.299 70.030 -0.731 RESID 292 (T): H 8.757 8.757 8.795 -0.038 RESID 293 (P): HA 3.988 3.988 4.460 -0.472 RESID 293 (P): CA 65.606 65.606 64.430 1.176 RESID 293 (P): CB 31.321 31.321 31.716 -0.395 RESID 294 (F): N 114.627 114.627 120.956 -6.329 RESID 294 (F): HA 4.201 4.201 4.218 -0.017 RESID 294 (F): CA 59.676 59.676 61.158 -1.482 RESID 294 (F): CB 38.582 38.582 39.309 -0.727 RESID 294 (F): H 7.310 7.310 8.093 -0.783 RESID 295 (D): N 120.210 120.210 115.755 4.455 RESID 295 (D): HA 4.404 4.404 4.565 -0.161 RESID 295 (D): CA 57.098 57.098 54.392 2.706 RESID 295 (D): CB 41.475 41.475 41.056 0.419 RESID 295 (D): H 7.837 7.837 8.361 -0.524 RESID 296 (V): N 119.070 119.070 121.405 -2.335 RESID 296 (V): HA 3.602 3.602 3.803 -0.201 RESID 296 (V): CA 66.491 66.491 65.232 1.259 RESID 296 (V): CB 31.605 31.605 31.557 0.048 RESID 296 (V): H 7.945 7.945 7.566 0.379 RESID 297 (V): N 119.540 119.540 117.003 2.537 RESID 297 (V): HA 3.601 3.601 3.768 -0.167 RESID 297 (V): CA 66.379 66.379 63.091 3.288 RESID 297 (V): CB 31.605 31.605 31.368 0.237 RESID 297 (V): H 8.109 8.109 7.539 0.570 RESID 298 (R): N 119.680 119.680 115.934 3.746 RESID 298 (R): HA 4.010 4.010 3.883 0.127 RESID 298 (R): CA 58.634 58.634 57.246 1.388 RESID 298 (R): CB 30.028 30.028 28.973 1.055 RESID 298 (R): H 7.710 7.710 7.552 0.158 RESID 299 (Q): N 117.786 117.786 117.996 -0.210 RESID 299 (Q): HA 4.158 4.158 3.855 0.303 RESID 299 (Q): CA 57.557 57.557 58.829 -1.272 RESID 299 (Q): CB 29.308 29.308 28.253 1.055 RESID 299 (Q): H 8.033 8.033 8.711 -0.678 RESID 300 (C): N 115.786 115.786 119.155 -3.369 RESID 300 (C): HA 4.470 4.470 4.157 0.313 RESID 300 (C): CA 59.934 59.934 60.434 -0.500 RESID 300 (C): CB 28.293 28.293 26.949 1.344 RESID 300 (C): H 8.071 8.071 8.069 0.002 RESID 301 (S): N 116.258 116.258 115.812 0.446 RESID 301 (S): HA 4.407 4.407 4.171 0.236 RESID 301 (S): CA 59.485 59.485 60.200 -0.715 RESID 301 (S): CB 63.286 63.286 63.439 -0.153 RESID 301 (S): H 7.883 7.883 8.260 -0.377 RESID 302 (G): N 110.709 110.709 110.432 0.277 RESID 302 (G): CA 45.239 45.239 45.881 -0.642 RESID 302 (G): H 8.355 8.355 8.062 0.293 RESID 303 (V): N 119.189 119.189 114.203 4.986 RESID 303 (V): HA 4.057 4.057 3.943 0.114 RESID 303 (V): CA 62.236 62.236 62.582 -0.346 RESID 303 (V): CB 32.626 32.626 33.073 -0.447 RESID 303 (V): H 7.710 7.710 7.449 0.261 RESID 304 (T): N 118.009 118.009 112.555 5.454 RESID 304 (T): HA 4.279 4.279 4.255 0.024 RESID 304 (T): CA 61.556 61.556 62.228 -0.672 RESID 304 (T): CB 69.894 69.894 69.745 0.149 RESID 304 (T): H 8.109 8.109 7.547 0.562 RESID 305 (F): N 123.287 123.287 117.738 5.549 RESID 305 (F): HA 4.605 4.605 4.082 0.523 RESID 305 (F): CA 57.727 57.727 59.121 -1.394 RESID 305 (F): CB 39.859 39.859 36.123 3.736 RESID 305 (F): H 8.298 8.298 8.076 0.222 N HA C CA CB H RESID 189 (Q): 4.494 0.087 ----- -1.409 -0.054 0.051 RESID 190 (T): 8.402 -0.182 ----- 0.658 -0.352 0.379 RESID 191 (A): 0.954 -0.012 ----- -0.491 -0.176 0.243 RESID 192 (Q): -0.140 -0.281 ----- 1.224 -0.929 -0.184 RESID 193 (A): 1.548 0.162 ----- -1.909 0.869 -0.451 RESID 194 (A): 1.686 0.137 ----- -1.385 1.114 -0.069 RESID 195 (G): 1.941 ----- ----- -1.278 ----- 0.123 RESID 196 (T): -2.985 -0.259 ----- 0.323 0.520 0.473 RESID 197 (D): 1.478 0.174 ----- -1.133 0.613 0.463 RESID 198 (T): 1.043 -0.086 ----- -0.925 1.126 0.334 RESID 199 (T): 2.252 -0.478 ----- 1.128 -0.437 -0.030 RESID 200 (I): -2.253 -0.358 ----- -0.745 0.198 0.100 RESID 201 (T): 7.874 -0.551 ----- -0.409 -1.228 -0.292 RESID 202 (L): -1.525 -0.399 ----- -0.338 1.405 0.260 RESID 203 (N): 0.048 -0.275 ----- -1.026 -1.077 -1.058 RESID 204 (V): 0.673 0.233 ----- -0.525 -0.316 -0.196 RESID 205 (L): -2.648 -0.027 ----- 0.134 1.650 -0.040 RESID 206 (A): -1.801 -0.232 ----- 0.923 -0.326 -0.148 RESID 207 (W): 0.637 -0.273 ----- -0.917 -1.079 -0.123 RESID 208 (L): ----- -0.297 ----- -0.134 -0.189 -0.324 RESID 209 (Y): -1.445 -0.097 ----- 2.660 1.246 -0.332 RESID 210 (A): 1.029 0.028 ----- 0.198 -0.517 0.039 RESID 211 (A): 2.060 -0.082 ----- 0.704 -0.222 0.823 RESID 212 (V): 0.591 -0.115 ----- 0.241 -0.160 -0.134 RESID 213 (I): 6.741 -0.108 ----- 1.070 0.054 0.287 RESID 214 (N): 0.888 -0.016 ----- -0.533 0.461 -0.305 RESID 215 (G): -0.019 ----- ----- 0.833 ----- -0.503 RESID 216 (D): 0.846 0.361 ----- -2.125 0.681 0.511 RESID 217 (R): -6.130 0.471 ----- -0.481 1.673 0.011 RESID 218 (W): -1.207 -0.206 ----- -0.248 -0.225 -0.269 RESID 219 (F): ----- -0.662 ----- -1.576 -0.232 ----- RESID 220 (L): -0.210 -0.011 ----- 0.269 -1.102 -0.501 RESID 221 (N): -3.656 0.217 ----- 0.072 0.209 -0.144 RESID 222 (R): -0.661 -0.365 ----- 1.302 -0.382 -0.155 RESID 223 (F): 0.821 0.275 ----- -1.715 1.644 -0.015 RESID 224 (T): -3.091 0.511 ----- -3.249 1.641 0.138 RESID 225 (T): 3.673 0.358 ----- -1.502 -0.856 -0.040 RESID 226 (T): -5.554 0.215 ----- -1.613 1.652 0.166 RESID 227 (L): -1.097 -0.196 ----- 0.595 -0.634 0.456 RESID 228 (N): -1.991 0.028 ----- -0.397 0.332 0.102 RESID 229 (D): -1.627 -0.061 ----- 0.094 -0.309 -0.160 RESID 230 (F): -0.691 -0.286 ----- 0.855 -0.438 0.157 RESID 231 (N): 0.534 0.219 ----- -0.820 -0.697 0.205 RESID 232 (L): -0.797 0.103 ----- -0.048 0.213 -0.958 RESID 233 (V): 0.906 0.058 ----- -0.083 0.732 -1.122 RESID 234 (A): -0.292 -0.369 ----- 0.654 -1.190 0.398 RESID 235 (M): -3.499 0.079 ----- 0.196 0.451 -0.363 RESID 236 (K): -0.042 0.094 ----- -0.190 -0.507 -0.470 RESID 237 (Y): -0.734 -0.315 ----- 1.703 1.278 -0.076 RESID 238 (N): 1.277 0.142 ----- 0.341 -0.243 0.126 RESID 239 (Y): 0.430 -0.007 ----- -0.816 -0.664 0.081 RESID 240 (E): -1.122 0.014 ----- -1.038 1.164 -0.599 RESID 241 (P): ----- -0.150 ----- 0.182 -0.568 ----- RESID 242 (L): 2.723 0.494 ----- -0.235 -0.633 0.264 RESID 243 (T): 3.055 -0.149 ----- -0.621 -0.094 0.669 RESID 244 (Q): -1.192 -0.240 ----- -1.608 -0.385 -0.044 RESID 245 (D): -0.424 -0.034 ----- 0.471 -0.227 -1.122 RESID 246 (H): 1.174 -0.257 ----- 0.112 2.336 -0.264 RESID 247 (V): -2.826 -0.194 ----- 0.486 -0.735 -0.906 RESID 248 (D): 0.030 0.018 ----- 0.166 -0.923 -0.279 RESID 249 (I): 5.007 -0.139 ----- 1.447 -0.243 0.636 RESID 250 (L): -0.764 -0.123 ----- -0.330 0.839 -0.706 RESID 251 (G): -0.371 ----- ----- 0.355 ----- -0.144 RESID 252 (P): ----- 0.134 ----- 0.351 0.911 ----- RESID 253 (L): 0.895 -0.006 ----- 0.368 -0.479 -0.048 RESID 254 (S): 2.083 -0.251 ----- -0.239 0.082 -0.233 RESID 255 (A): -0.528 -0.074 ----- 0.424 -0.247 0.805 RESID 256 (Q): -0.806 -0.121 ----- 0.670 -0.213 -0.186 RESID 257 (T): -5.036 -0.183 ----- 0.336 1.489 -0.451 RESID 258 (G): 1.745 ----- ----- 0.340 ----- 0.069 RESID 259 (I): -4.883 0.351 ----- -1.361 0.938 0.007 RESID 260 (A): -23.279 -0.089 ----- -0.129 -1.098 0.929 RESID 261 (V): 1.086 0.211 ----- 0.492 -0.207 0.132 RESID 262 (L): -1.274 -0.137 ----- 0.687 -1.047 0.806 RESID 263 (D): 0.337 0.200 ----- 0.101 -1.417 -0.877 RESID 264 (M): 3.624 0.283 ----- -0.764 -0.603 -0.182 RESID 265 (C): -0.689 -0.126 ----- 0.626 -0.494 0.249 RESID 266 (A): 1.495 -0.210 ----- 0.112 -0.118 -0.485 RESID 267 (A): 0.078 0.093 ----- -0.080 -0.407 -0.641 RESID 268 (L): -0.657 -0.100 ----- -0.026 -0.774 -0.131 RESID 269 (K): -0.712 -0.269 ----- -0.199 0.638 0.092 RESID 270 (E): -3.085 -0.082 ----- -0.198 -0.245 -0.799 RESID 271 (L): -0.158 -0.243 ----- 0.124 0.567 -0.551 RESID 272 (L): 1.826 -0.059 ----- 0.325 -0.673 0.167 RESID 273 (Q): -1.423 -0.029 ----- 0.491 0.271 -0.682 RESID 274 (N): 0.337 -0.018 ----- 0.679 -0.845 0.108 RESID 275 (G): 0.573 ----- ----- 0.060 ----- 0.070 RESID 276 (M): -5.131 -0.351 ----- 1.494 0.435 0.292 RESID 277 (N): -0.149 -0.079 ----- 0.128 -0.183 0.333 RESID 278 (G): 1.559 ----- ----- 0.185 ----- 0.096 RESID 279 (R): -0.389 0.106 ----- -0.023 1.777 -0.267 RESID 280 (T): -6.526 0.368 ----- -3.016 3.350 -0.423 RESID 281 (I): -2.700 -0.433 ----- 0.656 0.405 0.107 RESID 282 (L): 9.738 -0.567 ----- 1.080 -1.785 2.450 RESID 283 (G): -3.908 ----- ----- 0.560 ----- 0.513 RESID 284 (S): 1.804 0.096 ----- -0.084 -0.002 0.718 RESID 285 (T): 1.721 0.094 ----- -1.403 0.228 0.016 RESID 286 (I): 1.609 -0.192 ----- -0.157 0.410 0.743 RESID 287 (L): 2.766 -0.312 ----- 0.873 -3.466 -0.234 RESID 288 (E): ----- -0.550 ----- 1.419 -2.648 ----- RESID 289 (D): 2.571 -0.150 ----- -0.981 2.017 -0.378 RESID 290 (E): -0.299 -0.157 ----- 0.772 1.018 -0.832 RESID 291 (F): 3.081 0.021 ----- 0.056 -1.156 1.198 RESID 292 (T): -7.109 -0.085 ----- -0.517 -0.731 -0.038 RESID 293 (P): ----- -0.472 ----- 1.176 -0.395 ----- RESID 294 (F): -6.329 -0.017 ----- -1.482 -0.727 -0.783 RESID 295 (D): 4.455 -0.161 ----- 2.706 0.419 -0.524 RESID 296 (V): -2.335 -0.201 ----- 1.259 0.048 0.379 RESID 297 (V): 2.537 -0.167 ----- 3.288 0.237 0.570 RESID 298 (R): 3.746 0.127 ----- 1.388 1.055 0.158 RESID 299 (Q): -0.210 0.303 ----- -1.272 1.055 -0.678 RESID 300 (C): -3.369 0.313 ----- -0.500 1.344 0.002 RESID 301 (S): 0.446 0.236 ----- -0.715 -0.153 -0.377 RESID 302 (G): 0.277 ----- ----- -0.642 ----- 0.293 RESID 303 (V): 4.986 0.114 ----- -0.346 -0.447 0.261 RESID 304 (T): 5.454 0.024 ----- -0.672 0.149 0.562 RESID 305 (F): 5.549 0.523 ----- -1.394 3.736 0.222 DATA CS_STAT_INFO N RMS: 3.697 ppm Count: 112 Average Difference: 0.004 +/- 3.713 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 125 Average Difference: 0.013 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.051 ppm Count: 118 Average Difference: 0.065 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 1.049 ppm Count: 110 Average Difference: -0.075 +/- 1.051 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 113 Average Difference: 0.024 +/- 0.513 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 188 (R): N 121.886 121.886 121.553 0.333 RESID 188 (R): HA 4.242 4.242 4.106 0.136 RESID 188 (R): CA 56.487 56.487 57.483 -0.996 RESID 188 (R): CB 30.857 30.857 30.801 0.056 RESID 188 (R): H 8.475 8.475 8.512 -0.037 RESID 189 (Q): N 121.336 121.336 119.742 1.594 RESID 189 (Q): HA 4.302 4.302 4.122 0.180 RESID 189 (Q): CA 56.366 56.366 57.486 -1.119 RESID 189 (Q): CB 29.254 29.254 28.843 0.411 RESID 189 (Q): H 8.553 8.553 8.038 0.515 RESID 190 (T): N 115.273 115.273 114.660 0.613 RESID 190 (T): HA 4.275 4.275 3.992 0.283 RESID 190 (T): CA 62.066 62.066 63.276 -1.210 RESID 190 (T): CB 69.894 69.894 67.551 2.343 RESID 190 (T): H 8.123 8.123 8.685 -0.562 RESID 191 (A): N 126.029 126.029 121.827 4.202 RESID 191 (A): HA 4.247 4.247 4.444 -0.197 RESID 191 (A): CA 52.537 52.537 52.522 0.015 RESID 191 (A): CB 19.183 19.183 20.049 -0.866 RESID 191 (A): H 8.284 8.284 7.776 0.508 RESID 192 (Q): N 119.614 119.614 118.051 1.563 RESID 192 (Q): HA 4.217 4.217 4.769 -0.552 RESID 192 (Q): CA 55.685 55.685 55.152 0.533 RESID 192 (Q): CB 29.513 29.513 30.203 -0.690 RESID 192 (Q): H 8.287 8.287 7.950 0.337 RESID 193 (A): N 125.571 125.571 121.327 4.244 RESID 193 (A): HA 4.246 4.246 4.805 -0.559 RESID 193 (A): CA 52.537 52.537 51.127 1.410 RESID 193 (A): CB 19.268 19.268 20.122 -0.854 RESID 193 (A): H 8.271 8.271 8.254 0.017 RESID 194 (A): N 123.461 123.461 122.662 0.799 RESID 194 (A): HA 4.250 4.250 4.072 0.178 RESID 194 (A): CA 52.593 52.593 54.690 -2.097 RESID 194 (A): CB 19.324 19.324 18.438 0.886 RESID 194 (A): H 8.275 8.275 8.745 -0.470 RESID 195 (G): N 108.312 108.312 105.290 3.022 RESID 195 (G): CA 45.219 45.219 46.582 -1.363 RESID 195 (G): H 8.328 8.328 8.265 0.063 RESID 196 (T): N 112.710 112.710 114.457 -1.747 RESID 196 (T): HA 4.334 4.334 4.122 0.212 RESID 196 (T): CA 61.471 61.471 64.506 -3.035 RESID 196 (T): CB 69.894 69.894 69.198 0.696 RESID 196 (T): H 7.998 7.998 7.921 0.077 RESID 197 (D): N 122.862 122.862 117.746 5.116 RESID 197 (D): HA 4.609 4.609 4.786 -0.177 RESID 197 (D): CA 54.262 54.262 54.347 -0.085 RESID 197 (D): CB 41.135 41.135 43.621 -2.486 RESID 197 (D): H 8.404 8.404 7.906 0.498 RESID 198 (T): N 114.709 114.709 115.367 -0.658 RESID 198 (T): HA 4.400 4.400 4.295 0.105 RESID 198 (T): CA 61.223 61.223 62.882 -1.659 RESID 198 (T): CB 70.490 70.490 69.364 1.127 RESID 198 (T): H 7.895 7.895 7.860 0.035 RESID 199 (T): N 122.785 122.785 120.264 2.521 RESID 199 (T): HA 3.961 3.961 4.207 -0.246 RESID 199 (T): CA 63.286 63.286 63.891 -0.605 RESID 199 (T): CB 68.958 68.958 68.993 -0.035 RESID 199 (T): H 8.354 8.354 8.332 0.022 RESID 200 (I): N 127.902 127.902 129.866 -1.964 RESID 200 (I): HA 3.807 3.807 4.253 -0.446 RESID 200 (I): CA 60.965 60.965 61.599 -0.634 RESID 200 (I): CB 35.860 35.860 36.075 -0.215 RESID 200 (I): H 9.362 9.362 9.218 0.144 RESID 201 (T): N 130.379 130.379 123.377 7.002 RESID 201 (T): HA 3.521 3.521 4.135 -0.614 RESID 201 (T): CA 66.637 66.637 66.892 -0.255 RESID 201 (T): CB 67.411 67.411 68.587 -1.176 RESID 201 (T): H 7.834 7.834 8.197 -0.363 RESID 202 (L): N 120.049 120.049 121.605 -1.556 RESID 202 (L): HA 3.715 3.715 4.107 -0.392 RESID 202 (L): CA 58.387 58.387 58.815 -0.428 RESID 202 (L): CB 43.148 43.148 41.677 1.471 RESID 202 (L): H 8.913 8.913 8.567 0.346 RESID 203 (N): N 117.390 117.390 117.616 -0.226 RESID 203 (N): HA 4.594 4.594 4.662 -0.068 RESID 203 (N): CA 54.520 54.520 56.121 -1.601 RESID 203 (N): CB 37.246 37.246 38.024 -0.778 RESID 203 (N): H 6.926 6.926 7.971 -1.045 RESID 204 (V): N 123.434 123.434 122.436 0.998 RESID 204 (V): HA 4.242 4.242 4.134 0.108 RESID 204 (V): CA 66.236 66.236 66.810 -0.574 RESID 204 (V): CB 31.605 31.605 31.854 -0.249 RESID 204 (V): H 7.660 7.660 7.857 -0.197 RESID 205 (L): N 117.301 117.301 120.406 -3.105 RESID 205 (L): HA 3.945 3.945 3.868 0.077 RESID 205 (L): CA 58.408 58.408 58.509 -0.101 RESID 205 (L): CB 42.918 42.918 41.179 1.739 RESID 205 (L): H 8.573 8.573 8.601 -0.028 RESID 206 (A): N 120.290 120.290 121.892 -1.602 RESID 206 (A): HA 4.012 4.012 4.209 -0.197 RESID 206 (A): CA 56.195 56.195 55.263 0.932 RESID 206 (A): CB 17.911 17.911 18.163 -0.252 RESID 206 (A): H 8.188 8.188 8.554 -0.366 RESID 207 (W): N 121.219 121.219 121.008 0.211 RESID 207 (W): HA 4.110 4.110 4.216 -0.106 RESID 207 (W): CA 61.224 61.224 62.305 -1.081 RESID 207 (W): CB 28.712 28.712 29.440 -0.728 RESID 207 (W): H 8.406 8.406 8.507 -0.101 RESID 208 (L): HA 3.517 3.517 3.546 -0.029 RESID 208 (L): CA 57.897 57.897 57.881 0.016 RESID 208 (L): CB 40.880 40.880 41.278 -0.398 RESID 208 (L): H 8.620 8.620 8.649 -0.029 RESID 209 (Y): N 117.656 117.656 119.057 -1.401 RESID 209 (Y): HA 3.956 3.956 4.085 -0.129 RESID 209 (Y): CA 64.704 64.704 62.047 2.657 RESID 209 (Y): CB 38.793 38.793 37.544 1.249 RESID 209 (Y): H 8.368 8.368 8.593 -0.225 RESID 210 (A): N 122.658 122.658 121.287 1.371 RESID 210 (A): HA 3.837 3.837 3.839 -0.002 RESID 210 (A): CA 55.036 55.036 54.842 0.195 RESID 210 (A): CB 17.311 17.311 17.634 -0.323 RESID 210 (A): H 8.461 8.461 8.383 0.078 RESID 211 (A): N 123.868 123.868 121.665 2.203 RESID 211 (A): HA 3.761 3.761 3.697 0.064 RESID 211 (A): CA 55.551 55.551 54.792 0.759 RESID 211 (A): CB 17.992 17.992 18.117 -0.125 RESID 211 (A): H 8.564 8.564 7.701 0.863 RESID 212 (V): N 119.783 119.783 119.564 0.219 RESID 212 (V): HA 3.487 3.487 3.647 -0.160 RESID 212 (V): CA 66.576 66.576 66.740 -0.164 RESID 212 (V): CB 31.575 31.575 31.605 -0.030 RESID 212 (V): H 8.008 8.008 8.072 -0.064 RESID 213 (I): N 124.428 124.428 117.327 7.101 RESID 213 (I): HA 3.559 3.559 3.640 -0.081 RESID 213 (I): CA 65.526 65.526 64.298 1.228 RESID 213 (I): CB 37.902 37.902 37.760 0.142 RESID 213 (I): H 8.576 8.576 8.182 0.394 RESID 214 (N): N 116.563 116.563 115.735 0.828 RESID 214 (N): HA 4.565 4.565 4.608 -0.043 RESID 214 (N): CA 54.579 54.579 55.058 -0.479 RESID 214 (N): CB 40.340 40.340 39.960 0.380 RESID 214 (N): H 7.714 7.714 8.032 -0.318 RESID 215 (G): N 107.004 107.004 107.090 -0.086 RESID 215 (G): CA 45.683 45.683 44.884 0.799 RESID 215 (G): H 7.861 7.861 8.306 -0.445 RESID 216 (D): N 125.780 125.780 125.486 0.294 RESID 216 (D): HA 5.019 5.019 4.484 0.535 RESID 216 (D): CA 53.643 53.643 55.499 -1.856 RESID 216 (D): CB 41.561 41.561 40.584 0.977 RESID 216 (D): H 8.560 8.560 8.029 0.531 RESID 217 (R): N 115.297 115.297 120.905 -5.608 RESID 217 (R): HA 3.711 3.711 2.912 0.799 RESID 217 (R): CA 54.520 54.520 54.768 -0.248 RESID 217 (R): CB 32.116 32.116 30.506 1.609 RESID 217 (R): H 7.984 7.984 7.693 0.291 RESID 218 (W): N 119.754 119.754 119.951 -0.197 RESID 218 (W): HA 4.120 4.120 4.214 -0.094 RESID 218 (W): CA 58.387 58.387 57.862 0.525 RESID 218 (W): CB 28.372 28.372 28.179 0.193 RESID 218 (W): H 7.368 7.368 7.187 0.181 RESID 219 (F): HA 3.919 3.919 4.704 -0.785 RESID 219 (F): CA 55.315 55.315 55.919 -0.604 RESID 219 (F): CB 37.277 37.277 37.748 -0.471 RESID 220 (L): N 122.632 122.632 123.798 -1.166 RESID 220 (L): HA 3.931 3.931 4.361 -0.430 RESID 220 (L): CA 55.315 55.315 53.673 1.641 RESID 220 (L): CB 40.790 40.790 39.937 0.853 RESID 220 (L): H 6.447 6.447 7.329 -0.882 RESID 221 (N): N 119.503 119.503 118.720 0.783 RESID 221 (N): HA 4.709 4.709 4.268 0.441 RESID 221 (N): CA 52.026 52.026 52.999 -0.973 RESID 221 (N): CB 40.598 40.598 38.192 2.406 RESID 221 (N): H 8.105 8.105 8.213 -0.108 RESID 222 (R): N 116.408 116.408 112.118 4.290 RESID 222 (R): HA 4.293 4.293 4.156 0.137 RESID 222 (R): CA 55.600 55.600 57.249 -1.649 RESID 222 (R): CB 28.997 28.997 27.246 1.751 RESID 222 (R): H 8.099 8.099 7.834 0.265 RESID 223 (F): N 120.398 120.398 119.418 0.980 RESID 223 (F): HA 4.813 4.813 4.652 0.161 RESID 223 (F): CA 56.081 56.081 56.844 -0.763 RESID 223 (F): CB 40.085 40.085 38.903 1.182 RESID 223 (F): H 7.842 7.842 7.894 -0.052 RESID 224 (T): N 112.040 112.040 112.297 -0.257 RESID 224 (T): HA 4.653 4.653 4.651 0.002 RESID 224 (T): CA 60.708 60.708 61.122 -0.414 RESID 224 (T): CB 71.000 71.000 70.647 0.353 RESID 224 (T): H 8.231 8.231 8.237 -0.006 RESID 225 (T): N 116.627 116.627 116.938 -0.311 RESID 225 (T): HA 4.925 4.925 4.725 0.200 RESID 225 (T): CA 59.677 59.677 60.127 -0.450 RESID 225 (T): CB 69.989 69.989 70.621 -0.632 RESID 225 (T): H 8.107 8.107 8.128 -0.021 RESID 226 (T): N 111.263 111.263 116.870 -5.607 RESID 226 (T): HA 4.727 4.727 4.451 0.276 RESID 226 (T): CA 59.740 59.740 61.425 -1.685 RESID 226 (T): CB 72.052 72.052 70.085 1.966 RESID 226 (T): H 8.481 8.481 8.212 0.269 RESID 227 (L): N 123.989 123.989 124.017 -0.028 RESID 227 (L): HA 3.986 3.986 4.151 -0.165 RESID 227 (L): CA 58.903 58.903 58.274 0.629 RESID 227 (L): CB 41.561 41.561 42.052 -0.491 RESID 227 (L): H 9.259 9.259 8.763 0.496 RESID 228 (N): N 115.183 115.183 117.142 -1.959 RESID 228 (N): HA 4.435 4.435 4.420 0.015 RESID 228 (N): CA 56.961 56.961 57.332 -0.371 RESID 228 (N): CB 38.497 38.497 38.147 0.350 RESID 228 (N): H 8.598 8.598 8.468 0.130 RESID 229 (D): N 118.746 118.746 120.309 -1.563 RESID 229 (D): HA 4.367 4.367 4.435 -0.068 RESID 229 (D): CA 57.387 57.387 57.166 0.221 RESID 229 (D): CB 40.625 40.625 40.907 -0.282 RESID 229 (D): H 7.847 7.847 7.966 -0.119 RESID 230 (F): N 120.193 120.193 121.071 -0.878 RESID 230 (F): HA 3.808 3.808 4.104 -0.296 RESID 230 (F): CA 62.747 62.747 61.755 0.992 RESID 230 (F): CB 38.753 38.753 39.187 -0.434 RESID 230 (F): H 8.547 8.547 8.388 0.159 RESID 231 (N): N 118.852 118.852 118.432 0.420 RESID 231 (N): HA 4.472 4.472 4.215 0.257 RESID 231 (N): CA 55.344 55.344 56.075 -0.731 RESID 231 (N): CB 37.391 37.391 38.050 -0.659 RESID 231 (N): H 8.727 8.727 8.517 0.210 RESID 232 (L): N 120.221 120.221 120.860 -0.639 RESID 232 (L): HA 4.065 4.065 3.957 0.108 RESID 232 (L): CA 58.152 58.152 58.210 -0.058 RESID 232 (L): CB 42.071 42.071 41.820 0.251 RESID 232 (L): H 7.516 7.516 8.432 -0.916 RESID 233 (V): N 119.649 119.649 118.775 0.874 RESID 233 (V): HA 3.604 3.604 3.563 0.041 RESID 233 (V): CA 65.864 65.864 65.935 -0.071 RESID 233 (V): CB 31.575 31.575 30.866 0.709 RESID 233 (V): H 6.987 6.987 7.901 -0.914 RESID 234 (A): N 122.056 122.056 122.358 -0.302 RESID 234 (A): HA 3.451 3.451 3.878 -0.427 RESID 234 (A): CA 55.741 55.741 55.107 0.634 RESID 234 (A): CB 16.971 16.971 18.154 -1.183 RESID 234 (A): H 8.480 8.480 8.140 0.340 RESID 235 (M): N 114.180 114.180 117.922 -3.742 RESID 235 (M): HA 4.272 4.272 4.247 0.025 RESID 235 (M): CA 59.003 59.003 58.793 0.210 RESID 235 (M): CB 32.967 32.967 32.587 0.380 RESID 235 (M): H 7.950 7.950 8.314 -0.364 RESID 236 (K): N 120.217 120.217 120.486 -0.269 RESID 236 (K): HA 3.945 3.945 3.850 0.095 RESID 236 (K): CA 58.378 58.378 58.687 -0.309 RESID 236 (K): CB 31.833 31.833 32.319 -0.486 RESID 236 (K): H 7.378 7.378 8.100 -0.722 RESID 237 (Y): N 115.853 115.853 114.891 0.962 RESID 237 (Y): HA 4.462 4.462 4.703 -0.241 RESID 237 (Y): CA 58.293 58.293 56.920 1.373 RESID 237 (Y): CB 38.668 38.668 38.076 0.592 RESID 237 (Y): H 7.392 7.392 7.412 -0.020 RESID 238 (N): N 115.965 115.965 115.626 0.339 RESID 238 (N): HA 4.403 4.403 4.346 0.057 RESID 238 (N): CA 54.834 54.834 54.292 0.542 RESID 238 (N): CB 36.881 36.881 37.475 -0.594 RESID 238 (N): H 7.914 7.914 7.715 0.199 RESID 239 (Y): N 120.379 120.379 117.673 2.706 RESID 239 (Y): HA 4.675 4.675 4.810 -0.135 RESID 239 (Y): CA 57.387 57.387 57.991 -0.604 RESID 239 (Y): CB 37.788 37.788 39.123 -1.335 RESID 239 (Y): H 8.341 8.341 8.262 0.079 RESID 240 (E): N 122.559 122.559 122.319 0.240 RESID 240 (E): HA 4.317 4.317 4.346 -0.029 RESID 240 (E): CA 54.579 54.579 55.809 -1.230 RESID 240 (E): CB 30.802 30.802 29.893 0.909 RESID 240 (E): H 8.114 8.114 8.855 -0.741 RESID 241 (P): HA 4.314 4.314 4.425 -0.111 RESID 241 (P): CA 62.973 62.973 62.708 0.265 RESID 241 (P): CB 31.917 31.917 32.415 -0.498 RESID 242 (L): N 124.468 124.468 121.082 3.386 RESID 242 (L): HA 5.200 5.200 4.685 0.515 RESID 242 (L): CA 53.747 53.747 53.881 -0.134 RESID 242 (L): CB 45.560 45.560 46.347 -0.787 RESID 242 (L): H 9.650 9.650 9.201 0.449 RESID 243 (T): N 116.700 116.700 113.701 2.999 RESID 243 (T): HA 4.664 4.664 4.893 -0.229 RESID 243 (T): CA 59.429 59.429 59.881 -0.452 RESID 243 (T): CB 71.851 71.851 71.696 0.155 RESID 243 (T): H 9.279 9.279 8.546 0.733 RESID 244 (Q): N 119.764 119.764 121.265 -1.501 RESID 244 (Q): HA 3.827 3.827 4.024 -0.197 RESID 244 (Q): CA 58.130 58.130 59.230 -1.100 RESID 244 (Q): CB 27.777 27.777 28.260 -0.483 RESID 244 (Q): H 8.959 8.959 9.032 -0.073 RESID 245 (D): N 117.059 117.059 118.452 -1.393 RESID 245 (D): HA 4.325 4.325 4.358 -0.033 RESID 245 (D): CA 57.301 57.301 56.939 0.362 RESID 245 (D): CB 40.029 40.029 40.581 -0.552 RESID 245 (D): H 7.838 7.838 8.779 -0.941 RESID 246 (H): N 119.076 119.076 118.638 0.438 RESID 246 (H): HA 4.296 4.296 4.428 -0.132 RESID 246 (H): CA 58.645 58.645 59.136 -0.491 RESID 246 (H): CB 32.864 32.864 30.108 2.756 RESID 246 (H): H 7.333 7.333 7.478 -0.145 RESID 247 (V): N 118.215 118.215 120.056 -1.841 RESID 247 (V): HA 3.400 3.400 3.611 -0.211 RESID 247 (V): CA 67.257 67.257 66.570 0.688 RESID 247 (V): CB 31.010 31.010 31.791 -0.781 RESID 247 (V): H 7.565 7.565 8.442 -0.877 RESID 248 (D): N 119.651 119.651 120.098 -0.447 RESID 248 (D): HA 4.358 4.358 4.333 0.025 RESID 248 (D): CA 57.557 57.557 57.468 0.089 RESID 248 (D): CB 40.027 40.027 40.870 -0.843 RESID 248 (D): H 8.142 8.142 8.270 -0.128 RESID 249 (I): N 123.545 123.545 119.224 4.321 RESID 249 (I): HA 3.756 3.756 3.903 -0.147 RESID 249 (I): CA 64.832 64.832 63.986 0.846 RESID 249 (I): CB 37.817 37.817 37.981 -0.164 RESID 249 (I): H 8.017 8.017 7.403 0.614 RESID 250 (L): N 117.125 117.125 118.099 -0.974 RESID 250 (L): HA 4.094 4.094 4.220 -0.126 RESID 250 (L): CA 55.004 55.004 55.257 -0.253 RESID 250 (L): CB 42.662 42.662 40.956 1.706 RESID 250 (L): H 7.217 7.217 7.788 -0.571 RESID 251 (G): N 108.388 108.388 109.176 -0.788 RESID 251 (G): CA 48.708 48.708 48.545 0.163 RESID 251 (G): H 7.794 7.794 8.339 -0.545 RESID 252 (P): HA 4.243 4.243 4.141 0.102 RESID 252 (P): CA 66.036 66.036 65.516 0.520 RESID 252 (P): CB 32.172 32.172 31.221 0.951 RESID 253 (L): N 117.852 117.852 117.218 0.634 RESID 253 (L): HA 3.866 3.866 3.877 -0.011 RESID 253 (L): CA 57.301 57.301 57.528 -0.227 RESID 253 (L): CB 40.539 40.539 40.892 -0.353 RESID 253 (L): H 7.344 7.344 7.542 -0.198 RESID 254 (S): N 117.191 117.191 115.823 1.368 RESID 254 (S): HA 4.154 4.154 4.318 -0.164 RESID 254 (S): CA 60.705 60.705 61.263 -0.558 RESID 254 (S): CB 63.286 63.286 63.055 0.231 RESID 254 (S): H 7.883 7.883 8.063 -0.180 RESID 255 (A): N 123.895 123.895 124.129 -0.234 RESID 255 (A): HA 4.078 4.078 4.109 -0.031 RESID 255 (A): CA 54.749 54.749 54.546 0.203 RESID 255 (A): CB 17.992 17.992 18.178 -0.186 RESID 255 (A): H 8.592 8.592 7.662 0.930 RESID 256 (Q): N 116.528 116.528 115.991 0.537 RESID 256 (Q): HA 4.011 4.011 4.135 -0.124 RESID 256 (Q): CA 58.634 58.634 57.928 0.706 RESID 256 (Q): CB 28.939 28.939 29.090 -0.151 RESID 256 (Q): H 7.744 7.744 8.119 -0.375 RESID 257 (T): N 103.056 103.056 106.286 -3.230 RESID 257 (T): HA 4.277 4.277 4.563 -0.286 RESID 257 (T): CA 62.236 62.236 61.709 0.527 RESID 257 (T): CB 72.277 72.277 71.395 0.882 RESID 257 (T): H 7.401 7.401 7.657 -0.256 RESID 258 (G): N 111.697 111.697 111.749 -0.052 RESID 258 (G): CA 45.900 45.900 45.550 0.350 RESID 258 (G): H 8.113 8.113 8.224 -0.111 RESID 259 (I): N 120.078 120.078 119.701 0.377 RESID 259 (I): HA 4.451 4.451 4.437 0.014 RESID 259 (I): CA 58.903 58.903 60.044 -1.141 RESID 259 (I): CB 38.497 38.497 39.757 -1.260 RESID 259 (I): H 7.598 7.598 7.670 -0.072 RESID 260 (A): N 107.454 107.454 131.008 -23.554 RESID 260 (A): HA 4.178 4.178 4.273 -0.095 RESID 260 (A): CA 52.622 52.622 52.588 0.034 RESID 260 (A): CB 18.417 18.417 19.439 -1.022 RESID 260 (A): H 9.477 9.477 8.593 0.884 RESID 261 (V): N 124.569 124.569 121.996 2.573 RESID 261 (V): HA 4.095 4.095 3.878 0.217 RESID 261 (V): CA 66.637 66.637 65.730 0.907 RESID 261 (V): CB 31.575 31.575 31.447 0.129 RESID 261 (V): H 8.927 8.927 8.738 0.190 RESID 262 (L): N 117.285 117.285 118.747 -1.462 RESID 262 (L): HA 3.827 3.827 3.951 -0.124 RESID 262 (L): CA 58.067 58.067 57.445 0.622 RESID 262 (L): CB 39.774 39.774 40.864 -1.091 RESID 262 (L): H 8.949 8.949 8.075 0.874 RESID 263 (D): N 120.854 120.854 121.425 -0.571 RESID 263 (D): HA 4.639 4.639 4.684 -0.045 RESID 263 (D): CA 57.131 57.131 56.663 0.468 RESID 263 (D): CB 39.178 39.178 40.937 -1.759 RESID 263 (D): H 7.011 7.011 7.876 -0.865 RESID 264 (M): N 124.661 124.661 120.100 4.561 RESID 264 (M): HA 4.343 4.343 4.099 0.244 RESID 264 (M): CA 57.131 57.131 57.288 -0.157 RESID 264 (M): CB 31.172 31.172 31.905 -0.733 RESID 264 (M): H 8.025 8.025 7.701 0.324 RESID 265 (C): N 117.740 117.740 118.289 -0.549 RESID 265 (C): HA 3.534 3.534 3.676 -0.142 RESID 265 (C): CA 64.317 64.317 63.709 0.608 RESID 265 (C): CB 25.564 25.564 25.918 -0.354 RESID 265 (C): H 8.703 8.703 8.593 0.110 RESID 266 (A): N 123.346 123.346 121.805 1.541 RESID 266 (A): HA 3.884 3.884 4.078 -0.194 RESID 266 (A): CA 55.174 55.174 55.082 0.092 RESID 266 (A): CB 17.911 17.911 18.167 -0.256 RESID 266 (A): H 7.745 7.745 8.212 -0.467 RESID 267 (A): N 122.668 122.668 123.020 -0.352 RESID 267 (A): HA 4.236 4.236 4.302 -0.066 RESID 267 (A): CA 54.778 54.778 54.778 0.000 RESID 267 (A): CB 18.247 18.247 18.533 -0.286 RESID 267 (A): H 7.513 7.513 7.861 -0.348 RESID 268 (L): N 119.844 119.844 120.363 -0.519 RESID 268 (L): HA 3.924 3.924 3.781 0.143 RESID 268 (L): CA 57.613 57.613 57.941 -0.328 RESID 268 (L): CB 40.681 40.681 41.930 -1.249 RESID 268 (L): H 8.304 8.304 8.355 -0.051 RESID 269 (K): N 119.140 119.140 119.155 -0.015 RESID 269 (K): HA 3.629 3.629 3.826 -0.197 RESID 269 (K): CA 60.279 60.279 60.205 0.074 RESID 269 (K): CB 33.052 33.052 32.403 0.649 RESID 269 (K): H 8.881 8.881 8.623 0.258 RESID 270 (E): N 116.647 116.647 120.116 -3.469 RESID 270 (E): HA 4.085 4.085 4.249 -0.164 RESID 270 (E): CA 58.903 58.903 59.418 -0.515 RESID 270 (E): CB 29.223 29.223 29.609 -0.386 RESID 270 (E): H 7.107 7.107 7.866 -0.759 RESID 271 (L): N 120.657 120.657 118.626 2.031 RESID 271 (L): HA 3.992 3.992 4.090 -0.098 RESID 271 (L): CA 57.872 57.872 57.492 0.380 RESID 271 (L): CB 42.326 42.326 41.678 0.648 RESID 271 (L): H 7.757 7.757 8.160 -0.403 RESID 272 (L): N 119.651 119.651 118.354 1.297 RESID 272 (L): HA 3.535 3.535 3.761 -0.226 RESID 272 (L): CA 57.356 57.356 56.629 0.727 RESID 272 (L): CB 40.880 40.880 41.566 -0.685 RESID 272 (L): H 8.336 8.336 7.557 0.779 RESID 273 (Q): N 113.087 113.087 117.052 -3.965 RESID 273 (Q): HA 4.099 4.099 4.057 0.042 RESID 273 (Q): CA 58.387 58.387 58.434 -0.047 RESID 273 (Q): CB 30.159 30.159 29.758 0.401 RESID 273 (Q): H 7.422 7.422 8.299 -0.877 RESID 274 (N): N 113.925 113.925 112.202 1.723 RESID 274 (N): HA 4.921 4.921 4.823 0.098 RESID 274 (N): CA 53.747 53.747 52.957 0.790 RESID 274 (N): CB 40.625 40.625 40.658 -0.033 RESID 274 (N): H 8.388 8.388 8.028 0.360 RESID 275 (G): N 109.040 109.040 109.206 -0.166 RESID 275 (G): CA 44.709 44.709 45.619 -0.910 RESID 275 (G): H 7.698 7.698 7.463 0.235 RESID 276 (M): N 115.183 115.183 116.261 -1.078 RESID 276 (M): HA 4.434 4.434 4.681 -0.247 RESID 276 (M): CA 56.791 56.791 54.427 2.364 RESID 276 (M): CB 33.637 33.637 33.042 0.595 RESID 276 (M): H 8.599 8.599 8.423 0.176 RESID 277 (N): N 118.020 118.020 121.703 -3.683 RESID 277 (N): HA 4.301 4.301 4.494 -0.193 RESID 277 (N): CA 53.983 53.983 54.915 -0.932 RESID 277 (N): CB 37.987 37.987 38.366 -0.379 RESID 277 (N): H 9.033 9.033 8.429 0.604 RESID 278 (G): N 104.906 104.906 111.697 -6.791 RESID 278 (G): CA 45.645 45.645 44.993 0.652 RESID 278 (G): H 8.538 8.538 8.786 -0.248 RESID 279 (R): N 120.056 120.056 119.635 0.421 RESID 279 (R): HA 4.237 4.237 4.796 -0.559 RESID 279 (R): CA 55.344 55.344 54.741 0.603 RESID 279 (R): CB 31.491 31.491 32.624 -1.133 RESID 279 (R): H 7.257 7.257 7.734 -0.477 RESID 280 (T): N 106.223 106.223 111.571 -5.348 RESID 280 (T): HA 5.028 5.028 5.318 -0.290 RESID 280 (T): CA 59.684 59.684 60.944 -1.260 RESID 280 (T): CB 72.787 72.787 71.621 1.166 RESID 280 (T): H 7.726 7.726 8.216 -0.490 RESID 281 (I): N 121.214 121.214 119.826 1.388 RESID 281 (I): HA 4.301 4.301 4.640 -0.339 RESID 281 (I): CA 62.066 62.066 60.619 1.447 RESID 281 (I): CB 40.539 40.539 42.015 -1.476 RESID 281 (I): H 8.761 8.761 8.877 -0.116 RESID 282 (L): N 128.347 128.347 124.933 3.414 RESID 282 (L): HA 3.850 3.850 3.891 -0.041 RESID 282 (L): CA 55.344 55.344 55.757 -0.413 RESID 282 (L): CB 40.539 40.539 39.984 0.555 RESID 282 (L): H 9.905 9.905 9.085 0.820 RESID 283 (G): N 103.322 103.322 103.397 -0.075 RESID 283 (G): CA 45.645 45.645 44.944 0.702 RESID 283 (G): H 8.937 8.937 8.598 0.339 RESID 284 (S): N 116.619 116.619 115.625 0.994 RESID 284 (S): HA 4.950 4.950 4.999 -0.049 RESID 284 (S): CA 56.961 56.961 56.048 0.913 RESID 284 (S): CB 65.044 65.044 64.692 0.352 RESID 284 (S): H 8.612 8.612 8.093 0.519 RESID 285 (T): N 114.513 114.513 116.362 -1.849 RESID 285 (T): HA 4.598 4.598 4.610 -0.012 RESID 285 (T): CA 61.739 61.739 62.908 -1.169 RESID 285 (T): CB 69.214 69.214 69.040 0.174 RESID 285 (T): H 8.601 8.601 8.690 -0.089 RESID 286 (I): N 117.511 117.511 116.476 1.035 RESID 286 (I): HA 4.496 4.496 4.625 -0.129 RESID 286 (I): CA 59.173 59.173 59.147 0.026 RESID 286 (I): CB 41.887 41.887 41.068 0.819 RESID 286 (I): H 7.931 7.931 7.436 0.495 RESID 287 (L): N 121.101 121.101 120.216 0.885 RESID 287 (L): HA 4.157 4.157 3.919 0.238 RESID 287 (L): CA 54.520 54.520 54.995 -0.475 RESID 287 (L): CB 40.083 40.083 42.459 -2.376 RESID 287 (L): H 8.025 8.025 8.163 -0.138 RESID 288 (E): HA 3.720 3.720 4.258 -0.538 RESID 288 (E): CA 55.770 55.770 55.240 0.530 RESID 288 (E): CB 29.904 29.904 33.426 -3.522 RESID 289 (D): N 121.287 121.287 120.561 0.726 RESID 289 (D): HA 4.513 4.513 4.673 -0.160 RESID 289 (D): CA 52.281 52.281 54.138 -1.857 RESID 289 (D): CB 42.922 42.922 41.866 1.056 RESID 289 (D): H 8.014 8.014 8.566 -0.552 RESID 290 (E): N 118.245 118.245 120.415 -2.170 RESID 290 (E): HA 3.904 3.904 4.015 -0.111 RESID 290 (E): CA 57.614 57.614 58.672 -1.058 RESID 290 (E): CB 30.499 30.499 29.822 0.677 RESID 290 (E): H 7.432 7.432 8.466 -1.034 RESID 291 (F): N 120.606 120.606 118.334 2.272 RESID 291 (F): HA 4.838 4.838 4.580 0.258 RESID 291 (F): CA 56.536 56.536 57.950 -1.415 RESID 291 (F): CB 39.774 39.774 39.698 0.076 RESID 291 (F): H 8.835 8.835 8.043 0.792 RESID 292 (T): N 111.349 111.349 116.366 -5.017 RESID 292 (T): HA 4.670 4.670 4.547 0.123 RESID 292 (T): CA 59.344 59.344 59.786 -0.442 RESID 292 (T): CB 69.299 69.299 69.056 0.243 RESID 292 (T): H 8.757 8.757 8.250 0.507 RESID 293 (P): HA 3.988 3.988 4.622 -0.634 RESID 293 (P): CA 65.606 65.606 62.827 2.779 RESID 293 (P): CB 31.321 31.321 32.527 -1.206 RESID 294 (F): N 114.627 114.627 118.395 -3.768 RESID 294 (F): HA 4.201 4.201 4.109 0.092 RESID 294 (F): CA 59.676 59.676 58.746 0.930 RESID 294 (F): CB 38.582 38.582 38.895 -0.313 RESID 294 (F): H 7.310 7.310 8.516 -1.206 RESID 295 (D): N 120.210 120.210 123.010 -2.800 RESID 295 (D): HA 4.404 4.404 3.885 0.519 RESID 295 (D): CA 57.098 57.098 54.813 2.285 RESID 295 (D): CB 41.475 41.475 39.999 1.476 RESID 295 (D): H 7.837 7.837 8.458 -0.621 RESID 296 (V): N 119.070 119.070 112.450 6.620 RESID 296 (V): HA 3.602 3.602 3.864 -0.262 RESID 296 (V): CA 66.491 66.491 64.526 1.965 RESID 296 (V): CB 31.605 31.605 31.287 0.318 RESID 296 (V): H 7.945 7.945 8.319 -0.374 RESID 297 (V): N 119.540 119.540 112.278 7.262 RESID 297 (V): HA 3.601 3.601 4.312 -0.711 RESID 297 (V): CA 66.379 66.379 61.342 5.037 RESID 297 (V): CB 31.605 31.605 32.306 -0.701 RESID 297 (V): H 8.109 8.109 7.331 0.778 RESID 298 (R): N 119.680 119.680 117.120 2.560 RESID 298 (R): HA 4.010 4.010 4.065 -0.055 RESID 298 (R): CA 58.634 58.634 57.707 0.927 RESID 298 (R): CB 30.028 30.028 27.842 2.186 RESID 298 (R): H 7.710 7.710 8.173 -0.463 RESID 299 (Q): N 117.786 117.786 114.704 3.082 RESID 299 (Q): HA 4.158 4.158 4.654 -0.496 RESID 299 (Q): CA 57.557 57.557 53.987 3.570 RESID 299 (Q): CB 29.308 29.308 33.540 -4.232 RESID 299 (Q): H 8.033 8.033 7.681 0.352 RESID 300 (C): N 115.786 115.786 115.698 0.088 RESID 300 (C): HA 4.470 4.470 4.844 -0.374 RESID 300 (C): CA 59.934 59.934 55.881 4.053 RESID 300 (C): CB 28.293 28.293 31.087 -2.793 RESID 300 (C): H 8.071 8.071 8.431 -0.360 RESID 301 (S): N 116.258 116.258 117.138 -0.880 RESID 301 (S): HA 4.407 4.407 4.336 0.071 RESID 301 (S): CA 59.485 59.485 60.283 -0.798 RESID 301 (S): CB 63.286 63.286 62.711 0.575 RESID 301 (S): H 7.883 7.883 8.849 -0.966 RESID 302 (G): N 110.709 110.709 108.413 2.296 RESID 302 (G): CA 45.239 45.239 44.275 0.964 RESID 302 (G): H 8.355 8.355 8.226 0.129 RESID 303 (V): N 119.189 119.189 115.509 3.680 RESID 303 (V): HA 4.057 4.057 3.595 0.462 RESID 303 (V): CA 62.236 62.236 64.218 -1.982 RESID 303 (V): CB 32.626 32.626 30.356 2.270 RESID 303 (V): H 7.710 7.710 7.699 0.011 RESID 304 (T): N 118.009 118.009 112.619 5.390 RESID 304 (T): HA 4.279 4.279 4.034 0.245 RESID 304 (T): CA 61.556 61.556 64.299 -2.743 RESID 304 (T): CB 69.894 69.894 69.115 0.779 RESID 304 (T): H 8.109 8.109 7.697 0.412 RESID 305 (F): N 123.287 123.287 120.693 2.594 RESID 305 (F): HA 4.605 4.605 4.521 0.084 RESID 305 (F): CA 57.727 57.727 59.097 -1.370 RESID 305 (F): CB 39.859 39.859 39.152 0.707 RESID 305 (F): H 8.298 8.298 8.163 0.135 N HA C CA CB H RESID 189 (Q): 1.594 0.180 ----- -1.119 0.411 0.515 RESID 190 (T): 0.613 0.283 ----- -1.210 2.343 -0.562 RESID 191 (A): 4.202 -0.197 ----- 0.015 -0.866 0.508 RESID 192 (Q): 1.563 -0.552 ----- 0.533 -0.690 0.337 RESID 193 (A): 4.244 -0.559 ----- 1.410 -0.854 0.017 RESID 194 (A): 0.799 0.178 ----- -2.097 0.886 -0.470 RESID 195 (G): 3.022 ----- ----- -1.363 ----- 0.063 RESID 196 (T): -1.747 0.212 ----- -3.035 0.696 0.077 RESID 197 (D): 5.116 -0.177 ----- -0.085 -2.486 0.498 RESID 198 (T): -0.658 0.105 ----- -1.659 1.127 0.035 RESID 199 (T): 2.521 -0.246 ----- -0.605 -0.035 0.022 RESID 200 (I): -1.964 -0.446 ----- -0.634 -0.215 0.144 RESID 201 (T): 7.002 -0.614 ----- -0.255 -1.176 -0.363 RESID 202 (L): -1.556 -0.392 ----- -0.428 1.471 0.346 RESID 203 (N): -0.226 -0.068 ----- -1.601 -0.778 -1.045 RESID 204 (V): 0.998 0.108 ----- -0.574 -0.249 -0.197 RESID 205 (L): -3.105 0.077 ----- -0.101 1.739 -0.028 RESID 206 (A): -1.602 -0.197 ----- 0.932 -0.252 -0.366 RESID 207 (W): 0.211 -0.106 ----- -1.081 -0.728 -0.101 RESID 208 (L): ----- -0.029 ----- 0.016 -0.398 -0.029 RESID 209 (Y): -1.401 -0.129 ----- 2.657 1.249 -0.225 RESID 210 (A): 1.371 -0.002 ----- 0.195 -0.323 0.078 RESID 211 (A): 2.203 0.064 ----- 0.759 -0.125 0.863 RESID 212 (V): 0.219 -0.160 ----- -0.164 -0.030 -0.064 RESID 213 (I): 7.101 -0.081 ----- 1.228 0.142 0.394 RESID 214 (N): 0.828 -0.043 ----- -0.479 0.380 -0.318 RESID 215 (G): -0.086 ----- ----- 0.799 ----- -0.445 RESID 216 (D): 0.294 0.535 ----- -1.856 0.977 0.531 RESID 217 (R): -5.608 0.799 ----- -0.248 1.609 0.291 RESID 218 (W): -0.197 -0.094 ----- 0.525 0.193 0.181 RESID 219 (F): ----- -0.785 ----- -0.604 -0.471 ----- RESID 220 (L): -1.166 -0.430 ----- 1.641 0.853 -0.882 RESID 221 (N): 0.783 0.441 ----- -0.973 2.406 -0.108 RESID 222 (R): 4.290 0.137 ----- -1.649 1.751 0.265 RESID 223 (F): 0.980 0.161 ----- -0.763 1.182 -0.052 RESID 224 (T): -0.257 0.002 ----- -0.414 0.353 -0.006 RESID 225 (T): -0.311 0.200 ----- -0.450 -0.632 -0.021 RESID 226 (T): -5.607 0.276 ----- -1.685 1.966 0.269 RESID 227 (L): -0.028 -0.165 ----- 0.629 -0.491 0.496 RESID 228 (N): -1.959 0.015 ----- -0.371 0.350 0.130 RESID 229 (D): -1.563 -0.068 ----- 0.221 -0.282 -0.119 RESID 230 (F): -0.878 -0.296 ----- 0.992 -0.434 0.159 RESID 231 (N): 0.420 0.257 ----- -0.731 -0.659 0.210 RESID 232 (L): -0.639 0.108 ----- -0.058 0.251 -0.916 RESID 233 (V): 0.874 0.041 ----- -0.071 0.709 -0.914 RESID 234 (A): -0.302 -0.427 ----- 0.634 -1.183 0.340 RESID 235 (M): -3.742 0.025 ----- 0.210 0.380 -0.364 RESID 236 (K): -0.269 0.095 ----- -0.309 -0.486 -0.722 RESID 237 (Y): 0.962 -0.241 ----- 1.373 0.592 -0.020 RESID 238 (N): 0.339 0.057 ----- 0.542 -0.594 0.199 RESID 239 (Y): 2.706 -0.135 ----- -0.604 -1.335 0.079 RESID 240 (E): 0.240 -0.029 ----- -1.230 0.909 -0.741 RESID 241 (P): ----- -0.111 ----- 0.265 -0.498 ----- RESID 242 (L): 3.386 0.515 ----- -0.134 -0.787 0.449 RESID 243 (T): 2.999 -0.229 ----- -0.452 0.155 0.733 RESID 244 (Q): -1.501 -0.197 ----- -1.100 -0.483 -0.073 RESID 245 (D): -1.393 -0.033 ----- 0.362 -0.552 -0.941 RESID 246 (H): 0.438 -0.132 ----- -0.491 2.756 -0.145 RESID 247 (V): -1.841 -0.211 ----- 0.688 -0.781 -0.877 RESID 248 (D): -0.447 0.025 ----- 0.089 -0.843 -0.128 RESID 249 (I): 4.321 -0.147 ----- 0.846 -0.164 0.614 RESID 250 (L): -0.974 -0.126 ----- -0.253 1.706 -0.571 RESID 251 (G): -0.788 ----- ----- 0.163 ----- -0.545 RESID 252 (P): ----- 0.102 ----- 0.520 0.951 ----- RESID 253 (L): 0.634 -0.011 ----- -0.227 -0.353 -0.198 RESID 254 (S): 1.368 -0.164 ----- -0.558 0.231 -0.180 RESID 255 (A): -0.234 -0.031 ----- 0.203 -0.186 0.930 RESID 256 (Q): 0.537 -0.124 ----- 0.706 -0.151 -0.375 RESID 257 (T): -3.230 -0.286 ----- 0.527 0.882 -0.256 RESID 258 (G): -0.052 ----- ----- 0.350 ----- -0.111 RESID 259 (I): 0.377 0.014 ----- -1.141 -1.260 -0.072 RESID 260 (A): -23.554 -0.095 ----- 0.034 -1.022 0.884 RESID 261 (V): 2.573 0.217 ----- 0.907 0.129 0.190 RESID 262 (L): -1.462 -0.124 ----- 0.622 -1.091 0.874 RESID 263 (D): -0.571 -0.045 ----- 0.468 -1.759 -0.865 RESID 264 (M): 4.561 0.244 ----- -0.157 -0.733 0.324 RESID 265 (C): -0.549 -0.142 ----- 0.608 -0.354 0.110 RESID 266 (A): 1.541 -0.194 ----- 0.092 -0.256 -0.467 RESID 267 (A): -0.352 -0.066 ----- 0.000 -0.286 -0.348 RESID 268 (L): -0.519 0.143 ----- -0.328 -1.249 -0.051 RESID 269 (K): -0.015 -0.197 ----- 0.074 0.649 0.258 RESID 270 (E): -3.469 -0.164 ----- -0.515 -0.386 -0.759 RESID 271 (L): 2.031 -0.098 ----- 0.380 0.648 -0.403 RESID 272 (L): 1.297 -0.226 ----- 0.727 -0.685 0.779 RESID 273 (Q): -3.965 0.042 ----- -0.047 0.401 -0.877 RESID 274 (N): 1.723 0.098 ----- 0.790 -0.033 0.360 RESID 275 (G): -0.166 ----- ----- -0.910 ----- 0.235 RESID 276 (M): -1.078 -0.247 ----- 2.364 0.595 0.176 RESID 277 (N): -3.683 -0.193 ----- -0.932 -0.379 0.604 RESID 278 (G): -6.791 ----- ----- 0.652 ----- -0.248 RESID 279 (R): 0.421 -0.559 ----- 0.603 -1.133 -0.477 RESID 280 (T): -5.348 -0.290 ----- -1.260 1.166 -0.490 RESID 281 (I): 1.388 -0.339 ----- 1.447 -1.476 -0.116 RESID 282 (L): 3.414 -0.041 ----- -0.413 0.555 0.820 RESID 283 (G): -0.075 ----- ----- 0.702 ----- 0.339 RESID 284 (S): 0.994 -0.049 ----- 0.913 0.352 0.519 RESID 285 (T): -1.849 -0.012 ----- -1.169 0.174 -0.089 RESID 286 (I): 1.035 -0.129 ----- 0.026 0.819 0.495 RESID 287 (L): 0.885 0.238 ----- -0.475 -2.376 -0.138 RESID 288 (E): ----- -0.538 ----- 0.530 -3.522 ----- RESID 289 (D): 0.726 -0.160 ----- -1.857 1.056 -0.552 RESID 290 (E): -2.170 -0.111 ----- -1.058 0.677 -1.034 RESID 291 (F): 2.272 0.258 ----- -1.415 0.076 0.792 RESID 292 (T): -5.017 0.123 ----- -0.442 0.243 0.507 RESID 293 (P): ----- -0.634 ----- 2.779 -1.206 ----- RESID 294 (F): -3.768 0.092 ----- 0.930 -0.313 -1.206 RESID 295 (D): -2.800 0.519 ----- 2.285 1.476 -0.621 RESID 296 (V): 6.620 -0.262 ----- 1.965 0.318 -0.374 RESID 297 (V): 7.262 -0.711 ----- 5.037 -0.701 0.778 RESID 298 (R): 2.560 -0.055 ----- 0.927 2.186 -0.463 RESID 299 (Q): 3.082 -0.496 ----- 3.570 -4.232 0.352 RESID 300 (C): 0.088 -0.374 ----- 4.053 -2.793 -0.360 RESID 301 (S): -0.880 0.071 ----- -0.798 0.575 -0.966 RESID 302 (G): 2.296 ----- ----- 0.964 ----- 0.129 RESID 303 (V): 3.680 0.462 ----- -1.982 2.270 0.011 RESID 304 (T): 5.390 0.245 ----- -2.743 0.779 0.412 RESID 305 (F): 2.594 0.084 ----- -1.370 0.707 0.135 DATA CS_STAT_INFO N RMS: 3.475 ppm Count: 112 Average Difference: -0.133 +/- 3.488 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 125 Average Difference: 0.029 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.237 ppm Count: 118 Average Difference: -0.023 +/- 1.242 ppm DATA CS_STAT_INFO CB RMS: 1.151 ppm Count: 110 Average Difference: 0.003 +/- 1.156 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 113 Average Difference: 0.041 +/- 0.493 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 188 (R): N 121.886 121.886 118.599 3.287 RESID 188 (R): HA 4.242 4.242 3.774 0.468 RESID 188 (R): CA 56.487 56.487 58.761 -2.274 RESID 188 (R): CB 30.857 30.857 29.072 1.785 RESID 188 (R): H 8.475 8.475 8.679 -0.204 RESID 189 (Q): N 121.336 121.336 117.692 3.644 RESID 189 (Q): HA 4.302 4.302 4.152 0.150 RESID 189 (Q): CA 56.366 56.366 57.525 -1.159 RESID 189 (Q): CB 29.254 29.254 28.826 0.428 RESID 189 (Q): H 8.553 8.553 8.286 0.267 RESID 190 (T): N 115.273 115.273 109.608 5.665 RESID 190 (T): HA 4.275 4.275 4.278 -0.003 RESID 190 (T): CA 62.066 62.066 62.134 -0.068 RESID 190 (T): CB 69.894 69.894 68.996 0.898 RESID 190 (T): H 8.123 8.123 7.501 0.622 RESID 191 (A): N 126.029 126.029 125.376 0.653 RESID 191 (A): HA 4.247 4.247 4.266 -0.019 RESID 191 (A): CA 52.537 52.537 53.042 -0.505 RESID 191 (A): CB 19.183 19.183 19.591 -0.408 RESID 191 (A): H 8.284 8.284 7.483 0.801 RESID 192 (Q): N 119.614 119.614 119.442 0.172 RESID 192 (Q): HA 4.217 4.217 4.439 -0.222 RESID 192 (Q): CA 55.685 55.685 55.004 0.681 RESID 192 (Q): CB 29.513 29.513 30.497 -0.984 RESID 192 (Q): H 8.287 8.287 8.222 0.065 RESID 193 (A): N 125.571 125.571 124.675 0.896 RESID 193 (A): HA 4.246 4.246 4.442 -0.196 RESID 193 (A): CA 52.537 52.537 51.751 0.786 RESID 193 (A): CB 19.268 19.268 19.598 -0.330 RESID 193 (A): H 8.271 8.271 8.357 -0.086 RESID 194 (A): N 123.461 123.461 122.686 0.775 RESID 194 (A): HA 4.250 4.250 4.149 0.101 RESID 194 (A): CA 52.593 52.593 53.711 -1.118 RESID 194 (A): CB 19.324 19.324 18.970 0.354 RESID 194 (A): H 8.275 8.275 8.372 -0.097 RESID 195 (G): N 108.312 108.312 107.540 0.772 RESID 195 (G): CA 45.219 45.219 46.615 -1.396 RESID 195 (G): H 8.328 8.328 8.511 -0.183 RESID 196 (T): N 112.710 112.710 110.983 1.727 RESID 196 (T): HA 4.334 4.334 4.165 0.169 RESID 196 (T): CA 61.471 61.471 63.861 -2.390 RESID 196 (T): CB 69.894 69.894 68.959 0.935 RESID 196 (T): H 7.998 7.998 7.383 0.615 RESID 197 (D): N 122.862 122.862 121.459 1.403 RESID 197 (D): HA 4.609 4.609 4.876 -0.267 RESID 197 (D): CA 54.262 54.262 53.681 0.581 RESID 197 (D): CB 41.135 41.135 41.743 -0.608 RESID 197 (D): H 8.404 8.404 7.910 0.494 RESID 198 (T): N 114.709 114.709 114.009 0.700 RESID 198 (T): HA 4.400 4.400 4.444 -0.044 RESID 198 (T): CA 61.223 61.223 62.408 -1.185 RESID 198 (T): CB 70.490 70.490 69.239 1.251 RESID 198 (T): H 7.895 7.895 7.596 0.299 RESID 199 (T): N 122.785 122.785 121.235 1.550 RESID 199 (T): HA 3.961 3.961 4.276 -0.315 RESID 199 (T): CA 63.286 63.286 63.033 0.252 RESID 199 (T): CB 68.958 68.958 69.291 -0.333 RESID 199 (T): H 8.354 8.354 8.125 0.229 RESID 200 (I): N 127.902 127.902 129.710 -1.808 RESID 200 (I): HA 3.807 3.807 4.224 -0.417 RESID 200 (I): CA 60.965 60.965 61.517 -0.552 RESID 200 (I): CB 35.860 35.860 35.618 0.242 RESID 200 (I): H 9.362 9.362 9.306 0.056 RESID 201 (T): N 130.379 130.379 123.175 7.204 RESID 201 (T): HA 3.521 3.521 4.072 -0.551 RESID 201 (T): CA 66.637 66.637 66.840 -0.203 RESID 201 (T): CB 67.411 67.411 68.726 -1.315 RESID 201 (T): H 7.834 7.834 8.167 -0.333 RESID 202 (L): N 120.049 120.049 121.012 -0.963 RESID 202 (L): HA 3.715 3.715 4.075 -0.360 RESID 202 (L): CA 58.387 58.387 58.675 -0.288 RESID 202 (L): CB 43.148 43.148 41.736 1.413 RESID 202 (L): H 8.913 8.913 8.482 0.431 RESID 203 (N): N 117.390 117.390 117.315 0.075 RESID 203 (N): HA 4.594 4.594 4.821 -0.227 RESID 203 (N): CA 54.520 54.520 55.612 -1.092 RESID 203 (N): CB 37.246 37.246 38.301 -1.055 RESID 203 (N): H 6.926 6.926 8.006 -1.080 RESID 204 (V): N 123.434 123.434 122.678 0.756 RESID 204 (V): HA 4.242 4.242 3.981 0.261 RESID 204 (V): CA 66.236 66.236 66.711 -0.475 RESID 204 (V): CB 31.605 31.605 31.866 -0.261 RESID 204 (V): H 7.660 7.660 7.803 -0.143 RESID 205 (L): N 117.301 117.301 120.062 -2.761 RESID 205 (L): HA 3.945 3.945 3.873 0.072 RESID 205 (L): CA 58.408 58.408 58.215 0.193 RESID 205 (L): CB 42.918 42.918 41.234 1.683 RESID 205 (L): H 8.573 8.573 8.544 0.029 RESID 206 (A): N 120.290 120.290 121.879 -1.589 RESID 206 (A): HA 4.012 4.012 4.223 -0.211 RESID 206 (A): CA 56.195 56.195 55.221 0.974 RESID 206 (A): CB 17.911 17.911 18.172 -0.261 RESID 206 (A): H 8.188 8.188 8.302 -0.114 RESID 207 (W): N 121.219 121.219 120.662 0.557 RESID 207 (W): HA 4.110 4.110 4.132 -0.022 RESID 207 (W): CA 61.224 61.224 61.808 -0.584 RESID 207 (W): CB 28.712 28.712 29.401 -0.689 RESID 207 (W): H 8.406 8.406 8.360 0.046 RESID 208 (L): HA 3.517 3.517 3.579 -0.062 RESID 208 (L): CA 57.897 57.897 57.707 0.190 RESID 208 (L): CB 40.880 40.880 41.244 -0.364 RESID 208 (L): H 8.620 8.620 8.709 -0.089 RESID 209 (Y): N 117.656 117.656 119.190 -1.534 RESID 209 (Y): HA 3.956 3.956 4.138 -0.182 RESID 209 (Y): CA 64.704 64.704 61.800 2.904 RESID 209 (Y): CB 38.793 38.793 37.521 1.272 RESID 209 (Y): H 8.368 8.368 8.364 0.003 RESID 210 (A): N 122.658 122.658 121.571 1.087 RESID 210 (A): HA 3.837 3.837 3.850 -0.013 RESID 210 (A): CA 55.036 55.036 54.743 0.293 RESID 210 (A): CB 17.311 17.311 17.855 -0.544 RESID 210 (A): H 8.461 8.461 8.205 0.256 RESID 211 (A): N 123.868 123.868 122.228 1.640 RESID 211 (A): HA 3.761 3.761 3.745 0.016 RESID 211 (A): CA 55.551 55.551 54.669 0.882 RESID 211 (A): CB 17.992 17.992 18.113 -0.121 RESID 211 (A): H 8.564 8.564 7.788 0.776 RESID 212 (V): N 119.783 119.783 118.900 0.883 RESID 212 (V): HA 3.487 3.487 3.710 -0.223 RESID 212 (V): CA 66.576 66.576 66.220 0.356 RESID 212 (V): CB 31.575 31.575 31.105 0.471 RESID 212 (V): H 8.008 8.008 8.010 -0.002 RESID 213 (I): N 124.428 124.428 117.977 6.451 RESID 213 (I): HA 3.559 3.559 3.712 -0.153 RESID 213 (I): CA 65.526 65.526 64.732 0.794 RESID 213 (I): CB 37.902 37.902 38.138 -0.236 RESID 213 (I): H 8.576 8.576 8.358 0.218 RESID 214 (N): N 116.563 116.563 115.543 1.020 RESID 214 (N): HA 4.565 4.565 4.587 -0.022 RESID 214 (N): CA 54.579 54.579 54.412 0.167 RESID 214 (N): CB 40.340 40.340 39.709 0.631 RESID 214 (N): H 7.714 7.714 8.284 -0.570 RESID 215 (G): N 107.004 107.004 106.686 0.318 RESID 215 (G): CA 45.683 45.683 44.908 0.775 RESID 215 (G): H 7.861 7.861 8.118 -0.257 RESID 216 (D): N 125.780 125.780 124.465 1.315 RESID 216 (D): HA 5.019 5.019 4.654 0.365 RESID 216 (D): CA 53.643 53.643 54.819 -1.176 RESID 216 (D): CB 41.561 41.561 40.522 1.039 RESID 216 (D): H 8.560 8.560 7.940 0.620 RESID 217 (R): N 115.297 115.297 120.388 -5.091 RESID 217 (R): HA 3.711 3.711 3.109 0.602 RESID 217 (R): CA 54.520 54.520 55.232 -0.712 RESID 217 (R): CB 32.116 32.116 30.977 1.139 RESID 217 (R): H 7.984 7.984 7.624 0.360 RESID 218 (W): N 119.754 119.754 119.900 -0.146 RESID 218 (W): HA 4.120 4.120 4.262 -0.142 RESID 218 (W): CA 58.387 58.387 57.580 0.807 RESID 218 (W): CB 28.372 28.372 28.096 0.276 RESID 218 (W): H 7.368 7.368 7.301 0.067 RESID 219 (F): HA 3.919 3.919 4.601 -0.682 RESID 219 (F): CA 55.315 55.315 56.129 -0.814 RESID 219 (F): CB 37.277 37.277 37.515 -0.238 RESID 220 (L): N 122.632 122.632 121.244 1.388 RESID 220 (L): HA 3.931 3.931 4.100 -0.169 RESID 220 (L): CA 55.315 55.315 55.365 -0.050 RESID 220 (L): CB 40.790 40.790 41.884 -1.094 RESID 220 (L): H 6.447 6.447 7.112 -0.665 RESID 221 (N): N 119.503 119.503 117.805 1.698 RESID 221 (N): HA 4.709 4.709 4.950 -0.241 RESID 221 (N): CA 52.026 52.026 52.351 -0.325 RESID 221 (N): CB 40.598 40.598 40.692 -0.094 RESID 221 (N): H 8.105 8.105 8.440 -0.335 RESID 222 (R): N 116.408 116.408 117.699 -1.291 RESID 222 (R): HA 4.293 4.293 4.309 -0.016 RESID 222 (R): CA 55.600 55.600 56.139 -0.539 RESID 222 (R): CB 28.997 28.997 28.463 0.534 RESID 222 (R): H 8.099 8.099 8.612 -0.513 RESID 223 (F): N 120.398 120.398 118.822 1.576 RESID 223 (F): HA 4.813 4.813 4.882 -0.069 RESID 223 (F): CA 56.081 56.081 56.112 -0.031 RESID 223 (F): CB 40.085 40.085 42.813 -2.728 RESID 223 (F): H 7.842 7.842 7.962 -0.120 RESID 224 (T): N 112.040 112.040 109.335 2.705 RESID 224 (T): HA 4.653 4.653 4.965 -0.312 RESID 224 (T): CA 60.708 60.708 60.276 0.432 RESID 224 (T): CB 71.000 71.000 71.200 -0.200 RESID 224 (T): H 8.231 8.231 8.334 -0.103 RESID 225 (T): N 116.627 116.627 114.580 2.047 RESID 225 (T): HA 4.925 4.925 4.685 0.240 RESID 225 (T): CA 59.677 59.677 60.007 -0.330 RESID 225 (T): CB 69.989 69.989 70.979 -0.990 RESID 225 (T): H 8.107 8.107 8.113 -0.006 RESID 226 (T): N 111.263 111.263 116.158 -4.895 RESID 226 (T): HA 4.727 4.727 4.520 0.207 RESID 226 (T): CA 59.740 59.740 61.033 -1.293 RESID 226 (T): CB 72.052 72.052 70.233 1.819 RESID 226 (T): H 8.481 8.481 8.178 0.303 RESID 227 (L): N 123.989 123.989 124.431 -0.442 RESID 227 (L): HA 3.986 3.986 4.155 -0.169 RESID 227 (L): CA 58.903 58.903 58.172 0.731 RESID 227 (L): CB 41.561 41.561 41.901 -0.340 RESID 227 (L): H 9.259 9.259 8.816 0.443 RESID 228 (N): N 115.183 115.183 117.054 -1.871 RESID 228 (N): HA 4.435 4.435 4.422 0.013 RESID 228 (N): CA 56.961 56.961 57.336 -0.375 RESID 228 (N): CB 38.497 38.497 38.144 0.353 RESID 228 (N): H 8.598 8.598 8.481 0.117 RESID 229 (D): N 118.746 118.746 120.327 -1.581 RESID 229 (D): HA 4.367 4.367 4.434 -0.067 RESID 229 (D): CA 57.387 57.387 57.165 0.222 RESID 229 (D): CB 40.625 40.625 40.916 -0.291 RESID 229 (D): H 7.847 7.847 7.894 -0.047 RESID 230 (F): N 120.193 120.193 121.087 -0.894 RESID 230 (F): HA 3.808 3.808 4.080 -0.272 RESID 230 (F): CA 62.747 62.747 61.801 0.946 RESID 230 (F): CB 38.753 38.753 39.180 -0.427 RESID 230 (F): H 8.547 8.547 8.426 0.121 RESID 231 (N): N 118.852 118.852 118.384 0.468 RESID 231 (N): HA 4.472 4.472 4.223 0.249 RESID 231 (N): CA 55.344 55.344 56.175 -0.831 RESID 231 (N): CB 37.391 37.391 38.049 -0.658 RESID 231 (N): H 8.727 8.727 8.519 0.208 RESID 232 (L): N 120.221 120.221 120.583 -0.362 RESID 232 (L): HA 4.065 4.065 3.944 0.121 RESID 232 (L): CA 58.152 58.152 58.274 -0.122 RESID 232 (L): CB 42.071 42.071 41.850 0.221 RESID 232 (L): H 7.516 7.516 8.338 -0.822 RESID 233 (V): N 119.649 119.649 119.004 0.645 RESID 233 (V): HA 3.604 3.604 3.556 0.048 RESID 233 (V): CA 65.864 65.864 66.333 -0.469 RESID 233 (V): CB 31.575 31.575 31.044 0.531 RESID 233 (V): H 6.987 6.987 7.922 -0.935 RESID 234 (A): N 122.056 122.056 122.189 -0.133 RESID 234 (A): HA 3.451 3.451 3.824 -0.373 RESID 234 (A): CA 55.741 55.741 55.078 0.663 RESID 234 (A): CB 16.971 16.971 18.031 -1.060 RESID 234 (A): H 8.480 8.480 8.123 0.357 RESID 235 (M): N 114.180 114.180 118.057 -3.877 RESID 235 (M): HA 4.272 4.272 4.209 0.063 RESID 235 (M): CA 59.003 59.003 58.905 0.098 RESID 235 (M): CB 32.967 32.967 32.567 0.400 RESID 235 (M): H 7.950 7.950 8.271 -0.321 RESID 236 (K): N 120.217 120.217 120.249 -0.032 RESID 236 (K): HA 3.945 3.945 3.886 0.059 RESID 236 (K): CA 58.378 58.378 58.683 -0.305 RESID 236 (K): CB 31.833 31.833 32.389 -0.555 RESID 236 (K): H 7.378 7.378 8.077 -0.699 RESID 237 (Y): N 115.853 115.853 114.979 0.874 RESID 237 (Y): HA 4.462 4.462 4.688 -0.226 RESID 237 (Y): CA 58.293 58.293 57.156 1.137 RESID 237 (Y): CB 38.668 38.668 38.085 0.583 RESID 237 (Y): H 7.392 7.392 7.447 -0.055 RESID 238 (N): N 115.965 115.965 115.652 0.313 RESID 238 (N): HA 4.403 4.403 4.338 0.065 RESID 238 (N): CA 54.834 54.834 54.435 0.398 RESID 238 (N): CB 36.881 36.881 37.517 -0.637 RESID 238 (N): H 7.914 7.914 7.783 0.131 RESID 239 (Y): N 120.379 120.379 117.777 2.602 RESID 239 (Y): HA 4.675 4.675 4.699 -0.024 RESID 239 (Y): CA 57.387 57.387 58.579 -1.192 RESID 239 (Y): CB 37.788 37.788 38.890 -1.102 RESID 239 (Y): H 8.341 8.341 8.358 -0.017 RESID 240 (E): N 122.559 122.559 122.584 -0.025 RESID 240 (E): HA 4.317 4.317 4.330 -0.013 RESID 240 (E): CA 54.579 54.579 55.864 -1.285 RESID 240 (E): CB 30.802 30.802 29.808 0.994 RESID 240 (E): H 8.114 8.114 8.821 -0.707 RESID 241 (P): HA 4.314 4.314 4.458 -0.144 RESID 241 (P): CA 62.973 62.973 62.710 0.263 RESID 241 (P): CB 31.917 31.917 32.464 -0.547 RESID 242 (L): N 124.468 124.468 121.258 3.210 RESID 242 (L): HA 5.200 5.200 4.726 0.474 RESID 242 (L): CA 53.747 53.747 54.091 -0.344 RESID 242 (L): CB 45.560 45.560 46.347 -0.787 RESID 242 (L): H 9.650 9.650 9.230 0.420 RESID 243 (T): N 116.700 116.700 114.145 2.555 RESID 243 (T): HA 4.664 4.664 4.774 -0.110 RESID 243 (T): CA 59.429 59.429 60.001 -0.571 RESID 243 (T): CB 71.851 71.851 71.938 -0.087 RESID 243 (T): H 9.279 9.279 8.521 0.758 RESID 244 (Q): N 119.764 119.764 121.207 -1.443 RESID 244 (Q): HA 3.827 3.827 4.030 -0.203 RESID 244 (Q): CA 58.130 58.130 59.563 -1.433 RESID 244 (Q): CB 27.777 27.777 28.288 -0.511 RESID 244 (Q): H 8.959 8.959 8.876 0.083 RESID 245 (D): N 117.059 117.059 116.386 0.673 RESID 245 (D): HA 4.325 4.325 4.325 -0.000 RESID 245 (D): CA 57.301 57.301 57.017 0.284 RESID 245 (D): CB 40.029 40.029 40.460 -0.431 RESID 245 (D): H 7.838 7.838 8.790 -0.952 RESID 246 (H): N 119.076 119.076 118.746 0.330 RESID 246 (H): HA 4.296 4.296 4.418 -0.122 RESID 246 (H): CA 58.645 58.645 59.043 -0.398 RESID 246 (H): CB 32.864 32.864 30.128 2.736 RESID 246 (H): H 7.333 7.333 7.508 -0.175 RESID 247 (V): N 118.215 118.215 120.186 -1.971 RESID 247 (V): HA 3.400 3.400 3.600 -0.200 RESID 247 (V): CA 67.257 67.257 66.620 0.637 RESID 247 (V): CB 31.010 31.010 31.754 -0.744 RESID 247 (V): H 7.565 7.565 8.407 -0.842 RESID 248 (D): N 119.651 119.651 120.363 -0.712 RESID 248 (D): HA 4.358 4.358 4.394 -0.036 RESID 248 (D): CA 57.557 57.557 57.628 -0.071 RESID 248 (D): CB 40.027 40.027 40.894 -0.867 RESID 248 (D): H 8.142 8.142 8.262 -0.120 RESID 249 (I): N 123.545 123.545 118.429 5.116 RESID 249 (I): HA 3.756 3.756 3.859 -0.103 RESID 249 (I): CA 64.832 64.832 63.673 1.159 RESID 249 (I): CB 37.817 37.817 37.828 -0.011 RESID 249 (I): H 8.017 8.017 7.380 0.637 RESID 250 (L): N 117.125 117.125 118.298 -1.173 RESID 250 (L): HA 4.094 4.094 4.233 -0.139 RESID 250 (L): CA 55.004 55.004 55.517 -0.513 RESID 250 (L): CB 42.662 42.662 41.141 1.521 RESID 250 (L): H 7.217 7.217 7.800 -0.583 RESID 251 (G): N 108.388 108.388 109.124 -0.736 RESID 251 (G): CA 48.708 48.708 48.447 0.261 RESID 251 (G): H 7.794 7.794 8.254 -0.460 RESID 252 (P): HA 4.243 4.243 4.158 0.085 RESID 252 (P): CA 66.036 66.036 65.775 0.261 RESID 252 (P): CB 32.172 32.172 31.440 0.732 RESID 253 (L): N 117.852 117.852 116.614 1.238 RESID 253 (L): HA 3.866 3.866 3.852 0.014 RESID 253 (L): CA 57.301 57.301 57.380 -0.079 RESID 253 (L): CB 40.539 40.539 41.070 -0.531 RESID 253 (L): H 7.344 7.344 7.394 -0.050 RESID 254 (S): N 117.191 117.191 116.115 1.076 RESID 254 (S): HA 4.154 4.154 4.152 0.002 RESID 254 (S): CA 60.705 60.705 61.467 -0.762 RESID 254 (S): CB 63.286 63.286 62.653 0.633 RESID 254 (S): H 7.883 7.883 8.210 -0.327 RESID 255 (A): N 123.895 123.895 123.969 -0.074 RESID 255 (A): HA 4.078 4.078 4.157 -0.079 RESID 255 (A): CA 54.749 54.749 54.575 0.174 RESID 255 (A): CB 17.992 17.992 18.278 -0.286 RESID 255 (A): H 8.592 8.592 8.024 0.568 RESID 256 (Q): N 116.528 116.528 114.228 2.300 RESID 256 (Q): HA 4.011 4.011 4.148 -0.137 RESID 256 (Q): CA 58.634 58.634 57.833 0.801 RESID 256 (Q): CB 28.939 28.939 29.062 -0.123 RESID 256 (Q): H 7.744 7.744 8.048 -0.304 RESID 257 (T): N 103.056 103.056 106.835 -3.779 RESID 257 (T): HA 4.277 4.277 4.510 -0.233 RESID 257 (T): CA 62.236 62.236 61.243 0.993 RESID 257 (T): CB 72.277 72.277 71.188 1.089 RESID 257 (T): H 7.401 7.401 7.448 -0.047 RESID 258 (G): N 111.697 111.697 110.823 0.874 RESID 258 (G): CA 45.900 45.900 45.554 0.346 RESID 258 (G): H 8.113 8.113 8.306 -0.193 RESID 259 (I): N 120.078 120.078 122.146 -2.068 RESID 259 (I): HA 4.451 4.451 4.359 0.092 RESID 259 (I): CA 58.903 58.903 59.931 -1.028 RESID 259 (I): CB 38.497 38.497 39.016 -0.519 RESID 259 (I): H 7.598 7.598 7.591 0.007 RESID 260 (A): N 107.454 107.454 131.015 -23.561 RESID 260 (A): HA 4.178 4.178 4.262 -0.084 RESID 260 (A): CA 52.622 52.622 52.654 -0.032 RESID 260 (A): CB 18.417 18.417 19.374 -0.957 RESID 260 (A): H 9.477 9.477 8.681 0.796 RESID 261 (V): N 124.569 124.569 122.198 2.371 RESID 261 (V): HA 4.095 4.095 3.893 0.202 RESID 261 (V): CA 66.637 66.637 65.432 1.205 RESID 261 (V): CB 31.575 31.575 31.636 -0.061 RESID 261 (V): H 8.927 8.927 8.724 0.203 RESID 262 (L): N 117.285 117.285 118.439 -1.154 RESID 262 (L): HA 3.827 3.827 3.986 -0.159 RESID 262 (L): CA 58.067 58.067 57.262 0.805 RESID 262 (L): CB 39.774 39.774 40.922 -1.147 RESID 262 (L): H 8.949 8.949 7.970 0.979 RESID 263 (D): N 120.854 120.854 121.640 -0.786 RESID 263 (D): HA 4.639 4.639 4.665 -0.026 RESID 263 (D): CA 57.131 57.131 56.933 0.198 RESID 263 (D): CB 39.178 39.178 41.355 -2.178 RESID 263 (D): H 7.011 7.011 7.918 -0.907 RESID 264 (M): N 124.661 124.661 120.588 4.073 RESID 264 (M): HA 4.343 4.343 4.092 0.251 RESID 264 (M): CA 57.131 57.131 57.673 -0.542 RESID 264 (M): CB 31.172 31.172 31.806 -0.634 RESID 264 (M): H 8.025 8.025 8.026 -0.001 RESID 265 (C): N 117.740 117.740 118.280 -0.540 RESID 265 (C): HA 3.534 3.534 3.697 -0.163 RESID 265 (C): CA 64.317 64.317 63.615 0.702 RESID 265 (C): CB 25.564 25.564 26.016 -0.452 RESID 265 (C): H 8.703 8.703 8.499 0.204 RESID 266 (A): N 123.346 123.346 121.662 1.684 RESID 266 (A): HA 3.884 3.884 4.121 -0.237 RESID 266 (A): CA 55.174 55.174 55.022 0.152 RESID 266 (A): CB 17.911 17.911 17.998 -0.087 RESID 266 (A): H 7.745 7.745 7.725 0.020 RESID 267 (A): N 122.668 122.668 122.713 -0.045 RESID 267 (A): HA 4.236 4.236 4.294 -0.058 RESID 267 (A): CA 54.778 54.778 54.756 0.022 RESID 267 (A): CB 18.247 18.247 18.709 -0.462 RESID 267 (A): H 7.513 7.513 8.052 -0.539 RESID 268 (L): N 119.844 119.844 120.682 -0.838 RESID 268 (L): HA 3.924 3.924 3.922 0.002 RESID 268 (L): CA 57.613 57.613 57.533 0.080 RESID 268 (L): CB 40.681 40.681 41.268 -0.587 RESID 268 (L): H 8.304 8.304 8.375 -0.071 RESID 269 (K): N 119.140 119.140 119.600 -0.460 RESID 269 (K): HA 3.629 3.629 3.809 -0.180 RESID 269 (K): CA 60.279 60.279 60.431 -0.152 RESID 269 (K): CB 33.052 33.052 32.289 0.763 RESID 269 (K): H 8.881 8.881 8.716 0.165 RESID 270 (E): N 116.647 116.647 119.809 -3.162 RESID 270 (E): HA 4.085 4.085 4.269 -0.184 RESID 270 (E): CA 58.903 58.903 59.067 -0.164 RESID 270 (E): CB 29.223 29.223 29.469 -0.246 RESID 270 (E): H 7.107 7.107 7.603 -0.496 RESID 271 (L): N 120.657 120.657 120.400 0.257 RESID 271 (L): HA 3.992 3.992 4.057 -0.065 RESID 271 (L): CA 57.872 57.872 57.781 0.091 RESID 271 (L): CB 42.326 42.326 41.730 0.596 RESID 271 (L): H 7.757 7.757 8.225 -0.468 RESID 272 (L): N 119.651 119.651 119.848 -0.197 RESID 272 (L): HA 3.535 3.535 3.699 -0.164 RESID 272 (L): CA 57.356 57.356 57.801 -0.445 RESID 272 (L): CB 40.880 40.880 41.388 -0.508 RESID 272 (L): H 8.336 8.336 8.398 -0.062 RESID 273 (Q): N 113.087 113.087 117.067 -3.980 RESID 273 (Q): HA 4.099 4.099 4.008 0.091 RESID 273 (Q): CA 58.387 58.387 58.121 0.266 RESID 273 (Q): CB 30.159 30.159 29.501 0.658 RESID 273 (Q): H 7.422 7.422 8.061 -0.639 RESID 274 (N): N 113.925 113.925 112.933 0.992 RESID 274 (N): HA 4.921 4.921 4.941 -0.020 RESID 274 (N): CA 53.747 53.747 53.059 0.689 RESID 274 (N): CB 40.625 40.625 41.196 -0.571 RESID 274 (N): H 8.388 8.388 8.259 0.129 RESID 275 (G): N 109.040 109.040 109.544 -0.504 RESID 275 (G): CA 44.709 44.709 45.506 -0.797 RESID 275 (G): H 7.698 7.698 8.126 -0.428 RESID 276 (M): N 115.183 115.183 117.079 -1.896 RESID 276 (M): HA 4.434 4.434 4.735 -0.301 RESID 276 (M): CA 56.791 56.791 54.177 2.614 RESID 276 (M): CB 33.637 33.637 33.048 0.589 RESID 276 (M): H 8.599 8.599 8.403 0.196 RESID 277 (N): N 118.020 118.020 121.503 -3.483 RESID 277 (N): HA 4.301 4.301 4.543 -0.242 RESID 277 (N): CA 53.983 53.983 54.969 -0.986 RESID 277 (N): CB 37.987 37.987 38.681 -0.694 RESID 277 (N): H 9.033 9.033 8.091 0.942 RESID 278 (G): N 104.906 104.906 112.089 -7.183 RESID 278 (G): CA 45.645 45.645 45.278 0.367 RESID 278 (G): H 8.538 8.538 8.686 -0.148 RESID 279 (R): N 120.056 120.056 119.384 0.672 RESID 279 (R): HA 4.237 4.237 4.688 -0.451 RESID 279 (R): CA 55.344 55.344 54.471 0.873 RESID 279 (R): CB 31.491 31.491 33.466 -1.975 RESID 279 (R): H 7.257 7.257 7.785 -0.528 RESID 280 (T): N 106.223 106.223 111.783 -5.560 RESID 280 (T): HA 5.028 5.028 5.421 -0.393 RESID 280 (T): CA 59.684 59.684 60.652 -0.968 RESID 280 (T): CB 72.787 72.787 71.711 1.076 RESID 280 (T): H 7.726 7.726 8.314 -0.588 RESID 281 (I): N 121.214 121.214 120.821 0.393 RESID 281 (I): HA 4.301 4.301 4.749 -0.448 RESID 281 (I): CA 62.066 62.066 60.601 1.465 RESID 281 (I): CB 40.539 40.539 41.707 -1.168 RESID 281 (I): H 8.761 8.761 9.056 -0.295 RESID 282 (L): N 128.347 128.347 124.843 3.504 RESID 282 (L): HA 3.850 3.850 3.872 -0.022 RESID 282 (L): CA 55.344 55.344 55.707 -0.363 RESID 282 (L): CB 40.539 40.539 39.971 0.568 RESID 282 (L): H 9.905 9.905 9.613 0.292 RESID 283 (G): N 103.322 103.322 102.997 0.325 RESID 283 (G): CA 45.645 45.645 44.700 0.945 RESID 283 (G): H 8.937 8.937 8.371 0.566 RESID 284 (S): N 116.619 116.619 114.976 1.643 RESID 284 (S): HA 4.950 4.950 5.086 -0.136 RESID 284 (S): CA 56.961 56.961 55.739 1.222 RESID 284 (S): CB 65.044 65.044 64.077 0.967 RESID 284 (S): H 8.612 8.612 8.211 0.401 RESID 285 (T): N 114.513 114.513 115.983 -1.470 RESID 285 (T): HA 4.598 4.598 4.644 -0.046 RESID 285 (T): CA 61.739 61.739 63.481 -1.742 RESID 285 (T): CB 69.214 69.214 68.886 0.328 RESID 285 (T): H 8.601 8.601 8.516 0.085 RESID 286 (I): N 117.511 117.511 115.249 2.262 RESID 286 (I): HA 4.496 4.496 4.574 -0.078 RESID 286 (I): CA 59.173 59.173 59.369 -0.196 RESID 286 (I): CB 41.887 41.887 41.032 0.855 RESID 286 (I): H 7.931 7.931 7.332 0.599 RESID 287 (L): N 121.101 121.101 117.942 3.159 RESID 287 (L): HA 4.157 4.157 4.033 0.124 RESID 287 (L): CA 54.520 54.520 53.774 0.746 RESID 287 (L): CB 40.083 40.083 42.592 -2.509 RESID 287 (L): H 8.025 8.025 7.937 0.088 RESID 288 (E): HA 3.720 3.720 4.253 -0.533 RESID 288 (E): CA 55.770 55.770 54.610 1.160 RESID 288 (E): CB 29.904 29.904 32.707 -2.803 RESID 289 (D): N 121.287 121.287 120.294 0.993 RESID 289 (D): HA 4.513 4.513 4.674 -0.161 RESID 289 (D): CA 52.281 52.281 53.819 -1.538 RESID 289 (D): CB 42.922 42.922 41.592 1.330 RESID 289 (D): H 8.014 8.014 8.559 -0.545 RESID 290 (E): N 118.245 118.245 120.176 -1.931 RESID 290 (E): HA 3.904 3.904 4.060 -0.156 RESID 290 (E): CA 57.614 57.614 58.891 -1.277 RESID 290 (E): CB 30.499 30.499 30.017 0.482 RESID 290 (E): H 7.432 7.432 8.454 -1.022 RESID 291 (F): N 120.606 120.606 118.339 2.267 RESID 291 (F): HA 4.838 4.838 4.628 0.210 RESID 291 (F): CA 56.536 56.536 57.461 -0.925 RESID 291 (F): CB 39.774 39.774 38.031 1.744 RESID 291 (F): H 8.835 8.835 8.135 0.700 RESID 292 (T): N 111.349 111.349 119.214 -7.865 RESID 292 (T): HA 4.670 4.670 4.543 0.127 RESID 292 (T): CA 59.344 59.344 61.145 -1.801 RESID 292 (T): CB 69.299 69.299 69.660 -0.361 RESID 292 (T): H 8.757 8.757 8.032 0.725 RESID 293 (P): HA 3.988 3.988 4.488 -0.500 RESID 293 (P): CA 65.606 65.606 63.111 2.495 RESID 293 (P): CB 31.321 31.321 32.233 -0.912 RESID 294 (F): N 114.627 114.627 116.207 -1.580 RESID 294 (F): HA 4.201 4.201 4.011 0.190 RESID 294 (F): CA 59.676 59.676 60.729 -1.053 RESID 294 (F): CB 38.582 38.582 38.117 0.465 RESID 294 (F): H 7.310 7.310 9.139 -1.829 RESID 295 (D): N 120.210 120.210 119.212 0.998 RESID 295 (D): HA 4.404 4.404 4.511 -0.107 RESID 295 (D): CA 57.098 57.098 56.041 1.057 RESID 295 (D): CB 41.475 41.475 40.880 0.595 RESID 295 (D): H 7.837 7.837 8.162 -0.325 RESID 296 (V): N 119.070 119.070 109.374 9.696 RESID 296 (V): HA 3.602 3.602 4.147 -0.545 RESID 296 (V): CA 66.491 66.491 60.705 5.786 RESID 296 (V): CB 31.605 31.605 31.026 0.579 RESID 296 (V): H 7.945 7.945 7.486 0.459 RESID 297 (V): N 119.540 119.540 112.838 6.702 RESID 297 (V): HA 3.601 3.601 4.511 -0.910 RESID 297 (V): CA 66.379 66.379 61.278 5.101 RESID 297 (V): CB 31.605 31.605 32.848 -1.243 RESID 297 (V): H 8.109 8.109 7.048 1.061 RESID 298 (R): N 119.680 119.680 119.774 -0.094 RESID 298 (R): HA 4.010 4.010 3.942 0.068 RESID 298 (R): CA 58.634 58.634 57.823 0.811 RESID 298 (R): CB 30.028 30.028 30.116 -0.088 RESID 298 (R): H 7.710 7.710 8.166 -0.456 RESID 299 (Q): N 117.786 117.786 117.286 0.500 RESID 299 (Q): HA 4.158 4.158 4.523 -0.365 RESID 299 (Q): CA 57.557 57.557 54.134 3.423 RESID 299 (Q): CB 29.308 29.308 30.887 -1.579 RESID 299 (Q): H 8.033 8.033 7.872 0.161 RESID 300 (C): N 115.786 115.786 124.873 -9.087 RESID 300 (C): HA 4.470 4.470 4.204 0.266 RESID 300 (C): CA 59.934 59.934 59.765 0.169 RESID 300 (C): CB 28.293 28.293 27.852 0.441 RESID 300 (C): H 8.071 8.071 8.928 -0.857 RESID 301 (S): N 116.258 116.258 116.132 0.126 RESID 301 (S): HA 4.407 4.407 4.267 0.140 RESID 301 (S): CA 59.485 59.485 58.916 0.569 RESID 301 (S): CB 63.286 63.286 63.034 0.252 RESID 301 (S): H 7.883 7.883 7.713 0.170 RESID 302 (G): N 110.709 110.709 110.633 0.076 RESID 302 (G): CA 45.239 45.239 46.298 -1.059 RESID 302 (G): H 8.355 8.355 8.231 0.124 RESID 303 (V): N 119.189 119.189 112.679 6.510 RESID 303 (V): HA 4.057 4.057 4.368 -0.311 RESID 303 (V): CA 62.236 62.236 60.913 1.323 RESID 303 (V): CB 32.626 32.626 32.846 -0.220 RESID 303 (V): H 7.710 7.710 7.318 0.392 RESID 304 (T): N 118.009 118.009 117.881 0.128 RESID 304 (T): HA 4.279 4.279 4.159 0.120 RESID 304 (T): CA 61.556 61.556 61.866 -0.310 RESID 304 (T): CB 69.894 69.894 70.907 -1.013 RESID 304 (T): H 8.109 8.109 7.328 0.781 RESID 305 (F): N 123.287 123.287 120.700 2.587 RESID 305 (F): HA 4.605 4.605 4.773 -0.168 RESID 305 (F): CA 57.727 57.727 56.135 1.592 RESID 305 (F): CB 39.859 39.859 39.965 -0.106 RESID 305 (F): H 8.298 8.298 7.999 0.299 N HA C CA CB H RESID 189 (Q): 3.644 0.150 ----- -1.159 0.428 0.267 RESID 190 (T): 5.665 -0.003 ----- -0.068 0.898 0.622 RESID 191 (A): 0.653 -0.019 ----- -0.505 -0.408 0.801 RESID 192 (Q): 0.172 -0.222 ----- 0.681 -0.984 0.065 RESID 193 (A): 0.896 -0.196 ----- 0.786 -0.330 -0.086 RESID 194 (A): 0.775 0.101 ----- -1.118 0.354 -0.097 RESID 195 (G): 0.772 ----- ----- -1.396 ----- -0.183 RESID 196 (T): 1.727 0.169 ----- -2.390 0.935 0.615 RESID 197 (D): 1.403 -0.267 ----- 0.581 -0.608 0.494 RESID 198 (T): 0.700 -0.044 ----- -1.185 1.251 0.299 RESID 199 (T): 1.550 -0.315 ----- 0.252 -0.333 0.229 RESID 200 (I): -1.808 -0.417 ----- -0.552 0.242 0.056 RESID 201 (T): 7.204 -0.551 ----- -0.203 -1.315 -0.333 RESID 202 (L): -0.963 -0.360 ----- -0.288 1.413 0.431 RESID 203 (N): 0.075 -0.227 ----- -1.092 -1.055 -1.080 RESID 204 (V): 0.756 0.261 ----- -0.475 -0.261 -0.143 RESID 205 (L): -2.761 0.072 ----- 0.193 1.683 0.029 RESID 206 (A): -1.589 -0.211 ----- 0.974 -0.261 -0.114 RESID 207 (W): 0.557 -0.022 ----- -0.584 -0.689 0.046 RESID 208 (L): ----- -0.062 ----- 0.190 -0.364 -0.089 RESID 209 (Y): -1.534 -0.182 ----- 2.904 1.272 0.003 RESID 210 (A): 1.087 -0.013 ----- 0.293 -0.544 0.256 RESID 211 (A): 1.640 0.016 ----- 0.882 -0.121 0.776 RESID 212 (V): 0.883 -0.223 ----- 0.356 0.471 -0.002 RESID 213 (I): 6.451 -0.153 ----- 0.794 -0.236 0.218 RESID 214 (N): 1.020 -0.022 ----- 0.167 0.631 -0.570 RESID 215 (G): 0.318 ----- ----- 0.775 ----- -0.257 RESID 216 (D): 1.315 0.365 ----- -1.176 1.039 0.620 RESID 217 (R): -5.091 0.602 ----- -0.712 1.139 0.360 RESID 218 (W): -0.146 -0.142 ----- 0.807 0.276 0.067 RESID 219 (F): ----- -0.682 ----- -0.814 -0.238 ----- RESID 220 (L): 1.388 -0.169 ----- -0.050 -1.094 -0.665 RESID 221 (N): 1.698 -0.241 ----- -0.325 -0.094 -0.335 RESID 222 (R): -1.291 -0.016 ----- -0.539 0.534 -0.513 RESID 223 (F): 1.576 -0.069 ----- -0.031 -2.728 -0.120 RESID 224 (T): 2.705 -0.312 ----- 0.432 -0.200 -0.103 RESID 225 (T): 2.047 0.240 ----- -0.330 -0.990 -0.006 RESID 226 (T): -4.895 0.207 ----- -1.293 1.819 0.303 RESID 227 (L): -0.442 -0.169 ----- 0.731 -0.340 0.443 RESID 228 (N): -1.871 0.013 ----- -0.375 0.353 0.117 RESID 229 (D): -1.581 -0.067 ----- 0.222 -0.291 -0.047 RESID 230 (F): -0.894 -0.272 ----- 0.946 -0.427 0.121 RESID 231 (N): 0.468 0.249 ----- -0.831 -0.658 0.208 RESID 232 (L): -0.362 0.121 ----- -0.122 0.221 -0.822 RESID 233 (V): 0.645 0.048 ----- -0.469 0.531 -0.935 RESID 234 (A): -0.133 -0.373 ----- 0.663 -1.060 0.357 RESID 235 (M): -3.877 0.063 ----- 0.098 0.400 -0.321 RESID 236 (K): -0.032 0.059 ----- -0.305 -0.555 -0.699 RESID 237 (Y): 0.874 -0.226 ----- 1.137 0.583 -0.055 RESID 238 (N): 0.313 0.065 ----- 0.398 -0.637 0.131 RESID 239 (Y): 2.602 -0.024 ----- -1.192 -1.102 -0.017 RESID 240 (E): -0.025 -0.013 ----- -1.285 0.994 -0.707 RESID 241 (P): ----- -0.144 ----- 0.263 -0.547 ----- RESID 242 (L): 3.210 0.474 ----- -0.344 -0.787 0.420 RESID 243 (T): 2.555 -0.110 ----- -0.571 -0.087 0.758 RESID 244 (Q): -1.443 -0.203 ----- -1.433 -0.511 0.083 RESID 245 (D): 0.673 -0.000 ----- 0.284 -0.431 -0.952 RESID 246 (H): 0.330 -0.122 ----- -0.398 2.736 -0.175 RESID 247 (V): -1.971 -0.200 ----- 0.637 -0.744 -0.842 RESID 248 (D): -0.712 -0.036 ----- -0.071 -0.867 -0.120 RESID 249 (I): 5.116 -0.103 ----- 1.159 -0.011 0.637 RESID 250 (L): -1.173 -0.139 ----- -0.513 1.521 -0.583 RESID 251 (G): -0.736 ----- ----- 0.261 ----- -0.460 RESID 252 (P): ----- 0.085 ----- 0.261 0.732 ----- RESID 253 (L): 1.238 0.014 ----- -0.079 -0.531 -0.050 RESID 254 (S): 1.076 0.002 ----- -0.762 0.633 -0.327 RESID 255 (A): -0.074 -0.079 ----- 0.174 -0.286 0.568 RESID 256 (Q): 2.300 -0.137 ----- 0.801 -0.123 -0.304 RESID 257 (T): -3.779 -0.233 ----- 0.993 1.089 -0.047 RESID 258 (G): 0.874 ----- ----- 0.346 ----- -0.193 RESID 259 (I): -2.068 0.092 ----- -1.028 -0.519 0.007 RESID 260 (A): -23.561 -0.084 ----- -0.032 -0.957 0.796 RESID 261 (V): 2.371 0.202 ----- 1.205 -0.061 0.203 RESID 262 (L): -1.154 -0.159 ----- 0.805 -1.147 0.979 RESID 263 (D): -0.786 -0.026 ----- 0.198 -2.178 -0.907 RESID 264 (M): 4.073 0.251 ----- -0.542 -0.634 -0.001 RESID 265 (C): -0.540 -0.163 ----- 0.702 -0.452 0.204 RESID 266 (A): 1.684 -0.237 ----- 0.152 -0.087 0.020 RESID 267 (A): -0.045 -0.058 ----- 0.022 -0.462 -0.539 RESID 268 (L): -0.838 0.002 ----- 0.080 -0.587 -0.071 RESID 269 (K): -0.460 -0.180 ----- -0.152 0.763 0.165 RESID 270 (E): -3.162 -0.184 ----- -0.164 -0.246 -0.496 RESID 271 (L): 0.257 -0.065 ----- 0.091 0.596 -0.468 RESID 272 (L): -0.197 -0.164 ----- -0.445 -0.508 -0.062 RESID 273 (Q): -3.980 0.091 ----- 0.266 0.658 -0.639 RESID 274 (N): 0.992 -0.020 ----- 0.689 -0.571 0.129 RESID 275 (G): -0.504 ----- ----- -0.797 ----- -0.428 RESID 276 (M): -1.896 -0.301 ----- 2.614 0.589 0.196 RESID 277 (N): -3.483 -0.242 ----- -0.986 -0.694 0.942 RESID 278 (G): -7.183 ----- ----- 0.367 ----- -0.148 RESID 279 (R): 0.672 -0.451 ----- 0.873 -1.975 -0.528 RESID 280 (T): -5.560 -0.393 ----- -0.968 1.076 -0.588 RESID 281 (I): 0.393 -0.448 ----- 1.465 -1.168 -0.295 RESID 282 (L): 3.504 -0.022 ----- -0.363 0.568 0.292 RESID 283 (G): 0.325 ----- ----- 0.945 ----- 0.566 RESID 284 (S): 1.643 -0.136 ----- 1.222 0.967 0.401 RESID 285 (T): -1.470 -0.046 ----- -1.742 0.328 0.085 RESID 286 (I): 2.262 -0.078 ----- -0.196 0.855 0.599 RESID 287 (L): 3.159 0.124 ----- 0.746 -2.509 0.088 RESID 288 (E): ----- -0.533 ----- 1.160 -2.803 ----- RESID 289 (D): 0.993 -0.161 ----- -1.538 1.330 -0.545 RESID 290 (E): -1.931 -0.156 ----- -1.277 0.482 -1.022 RESID 291 (F): 2.267 0.210 ----- -0.925 1.744 0.700 RESID 292 (T): -7.865 0.127 ----- -1.801 -0.361 0.725 RESID 293 (P): ----- -0.500 ----- 2.495 -0.912 ----- RESID 294 (F): -1.580 0.190 ----- -1.053 0.465 -1.829 RESID 295 (D): 0.998 -0.107 ----- 1.057 0.595 -0.325 RESID 296 (V): 9.696 -0.545 ----- 5.786 0.579 0.459 RESID 297 (V): 6.702 -0.910 ----- 5.101 -1.243 1.061 RESID 298 (R): -0.094 0.068 ----- 0.811 -0.088 -0.456 RESID 299 (Q): 0.500 -0.365 ----- 3.423 -1.579 0.161 RESID 300 (C): -9.087 0.266 ----- 0.169 0.441 -0.857 RESID 301 (S): 0.126 0.140 ----- 0.569 0.252 0.170 RESID 302 (G): 0.076 ----- ----- -1.059 ----- 0.124 RESID 303 (V): 6.510 -0.311 ----- 1.323 -0.220 0.392 RESID 304 (T): 0.128 0.120 ----- -0.310 -1.013 0.781 RESID 305 (F): 2.587 -0.168 ----- 1.592 -0.106 0.299 DATA CS_STAT_INFO N RMS: 3.602 ppm Count: 112 Average Difference: -0.085 +/- 3.617 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 125 Average Difference: 0.042 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.207 ppm Count: 118 Average Difference: -0.116 +/- 1.207 ppm DATA CS_STAT_INFO CB RMS: 0.965 ppm Count: 110 Average Difference: 0.070 +/- 0.966 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 113 Average Difference: 0.016 +/- 0.505 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 188 (R): N 121.886 121.886 122.358 -0.472 RESID 188 (R): HA 4.242 4.242 4.011 0.231 RESID 188 (R): CA 56.487 56.487 58.701 -2.214 RESID 188 (R): CB 30.857 30.857 30.344 0.513 RESID 188 (R): H 8.475 8.475 8.696 -0.221 RESID 189 (Q): N 121.336 121.336 115.862 5.474 RESID 189 (Q): HA 4.302 4.302 4.204 0.098 RESID 189 (Q): CA 56.366 56.366 57.914 -1.548 RESID 189 (Q): CB 29.254 29.254 29.459 -0.205 RESID 189 (Q): H 8.553 8.553 8.394 0.159 RESID 190 (T): N 115.273 115.273 108.174 7.099 RESID 190 (T): HA 4.275 4.275 4.545 -0.270 RESID 190 (T): CA 62.066 62.066 61.874 0.192 RESID 190 (T): CB 69.894 69.894 70.313 -0.419 RESID 190 (T): H 8.123 8.123 7.631 0.492 RESID 191 (A): N 126.029 126.029 125.795 0.234 RESID 191 (A): HA 4.247 4.247 4.195 0.052 RESID 191 (A): CA 52.537 52.537 53.804 -1.267 RESID 191 (A): CB 19.183 19.183 19.213 -0.030 RESID 191 (A): H 8.284 8.284 8.198 0.086 RESID 192 (Q): N 119.614 119.614 114.759 4.855 RESID 192 (Q): HA 4.217 4.217 4.595 -0.378 RESID 192 (Q): CA 55.685 55.685 54.472 1.213 RESID 192 (Q): CB 29.513 29.513 31.337 -1.824 RESID 192 (Q): H 8.287 8.287 7.601 0.686 RESID 193 (A): N 125.571 125.571 121.560 4.011 RESID 193 (A): HA 4.246 4.246 4.746 -0.500 RESID 193 (A): CA 52.537 52.537 51.508 1.029 RESID 193 (A): CB 19.268 19.268 20.932 -1.664 RESID 193 (A): H 8.271 8.271 8.227 0.044 RESID 194 (A): N 123.461 123.461 124.206 -0.745 RESID 194 (A): HA 4.250 4.250 4.195 0.055 RESID 194 (A): CA 52.593 52.593 52.392 0.201 RESID 194 (A): CB 19.324 19.324 19.360 -0.036 RESID 194 (A): H 8.275 8.275 8.393 -0.118 RESID 195 (G): N 108.312 108.312 110.127 -1.815 RESID 195 (G): CA 45.219 45.219 46.071 -0.852 RESID 195 (G): H 8.328 8.328 8.778 -0.450 RESID 196 (T): N 112.710 112.710 113.133 -0.423 RESID 196 (T): HA 4.334 4.334 3.880 0.454 RESID 196 (T): CA 61.471 61.471 63.622 -2.151 RESID 196 (T): CB 69.894 69.894 66.704 3.190 RESID 196 (T): H 7.998 7.998 8.078 -0.080 RESID 197 (D): N 122.862 122.862 116.592 6.270 RESID 197 (D): HA 4.609 4.609 4.178 0.431 RESID 197 (D): CA 54.262 54.262 56.270 -2.008 RESID 197 (D): CB 41.135 41.135 40.712 0.422 RESID 197 (D): H 8.404 8.404 8.439 -0.035 RESID 198 (T): N 114.709 114.709 110.150 4.559 RESID 198 (T): HA 4.400 4.400 3.976 0.424 RESID 198 (T): CA 61.223 61.223 64.265 -3.042 RESID 198 (T): CB 70.490 70.490 68.485 2.005 RESID 198 (T): H 7.895 7.895 7.793 0.102 RESID 199 (T): N 122.785 122.785 116.344 6.441 RESID 199 (T): HA 3.961 3.961 4.464 -0.503 RESID 199 (T): CA 63.286 63.286 61.425 1.861 RESID 199 (T): CB 68.958 68.958 70.430 -1.472 RESID 199 (T): H 8.354 8.354 8.045 0.309 RESID 200 (I): N 127.902 127.902 129.790 -1.888 RESID 200 (I): HA 3.807 3.807 4.275 -0.468 RESID 200 (I): CA 60.965 60.965 61.596 -0.631 RESID 200 (I): CB 35.860 35.860 35.979 -0.119 RESID 200 (I): H 9.362 9.362 9.340 0.022 RESID 201 (T): N 130.379 130.379 122.316 8.063 RESID 201 (T): HA 3.521 3.521 4.006 -0.485 RESID 201 (T): CA 66.637 66.637 67.000 -0.363 RESID 201 (T): CB 67.411 67.411 68.553 -1.142 RESID 201 (T): H 7.834 7.834 8.120 -0.286 RESID 202 (L): N 120.049 120.049 121.575 -1.526 RESID 202 (L): HA 3.715 3.715 4.050 -0.335 RESID 202 (L): CA 58.387 58.387 58.619 -0.232 RESID 202 (L): CB 43.148 43.148 41.944 1.204 RESID 202 (L): H 8.913 8.913 8.518 0.395 RESID 203 (N): N 117.390 117.390 117.418 -0.028 RESID 203 (N): HA 4.594 4.594 4.653 -0.059 RESID 203 (N): CA 54.520 54.520 55.994 -1.474 RESID 203 (N): CB 37.246 37.246 38.051 -0.805 RESID 203 (N): H 6.926 6.926 7.942 -1.016 RESID 204 (V): N 123.434 123.434 122.212 1.222 RESID 204 (V): HA 4.242 4.242 3.915 0.327 RESID 204 (V): CA 66.236 66.236 66.623 -0.387 RESID 204 (V): CB 31.605 31.605 31.795 -0.190 RESID 204 (V): H 7.660 7.660 7.704 -0.044 RESID 205 (L): N 117.301 117.301 120.301 -3.000 RESID 205 (L): HA 3.945 3.945 3.921 0.024 RESID 205 (L): CA 58.408 58.408 58.248 0.160 RESID 205 (L): CB 42.918 42.918 41.219 1.699 RESID 205 (L): H 8.573 8.573 8.466 0.107 RESID 206 (A): N 120.290 120.290 122.202 -1.912 RESID 206 (A): HA 4.012 4.012 4.196 -0.184 RESID 206 (A): CA 56.195 56.195 55.446 0.749 RESID 206 (A): CB 17.911 17.911 18.446 -0.535 RESID 206 (A): H 8.188 8.188 8.509 -0.321 RESID 207 (W): N 121.219 121.219 120.707 0.512 RESID 207 (W): HA 4.110 4.110 4.037 0.073 RESID 207 (W): CA 61.224 61.224 61.738 -0.514 RESID 207 (W): CB 28.712 28.712 29.309 -0.597 RESID 207 (W): H 8.406 8.406 8.391 0.015 RESID 208 (L): HA 3.517 3.517 3.466 0.051 RESID 208 (L): CA 57.897 57.897 58.002 -0.105 RESID 208 (L): CB 40.880 40.880 41.282 -0.402 RESID 208 (L): H 8.620 8.620 8.594 0.026 RESID 209 (Y): N 117.656 117.656 119.148 -1.492 RESID 209 (Y): HA 3.956 3.956 4.092 -0.136 RESID 209 (Y): CA 64.704 64.704 62.018 2.686 RESID 209 (Y): CB 38.793 38.793 37.526 1.267 RESID 209 (Y): H 8.368 8.368 8.542 -0.174 RESID 210 (A): N 122.658 122.658 121.379 1.279 RESID 210 (A): HA 3.837 3.837 3.811 0.026 RESID 210 (A): CA 55.036 55.036 54.945 0.091 RESID 210 (A): CB 17.311 17.311 17.676 -0.365 RESID 210 (A): H 8.461 8.461 7.984 0.477 RESID 211 (A): N 123.868 123.868 121.271 2.597 RESID 211 (A): HA 3.761 3.761 3.789 -0.028 RESID 211 (A): CA 55.551 55.551 54.580 0.971 RESID 211 (A): CB 17.992 17.992 18.084 -0.091 RESID 211 (A): H 8.564 8.564 7.879 0.685 RESID 212 (V): N 119.783 119.783 119.234 0.549 RESID 212 (V): HA 3.487 3.487 3.478 0.009 RESID 212 (V): CA 66.576 66.576 66.547 0.029 RESID 212 (V): CB 31.575 31.575 31.135 0.440 RESID 212 (V): H 8.008 8.008 8.194 -0.186 RESID 213 (I): N 124.428 124.428 120.732 3.696 RESID 213 (I): HA 3.559 3.559 3.721 -0.162 RESID 213 (I): CA 65.526 65.526 64.811 0.715 RESID 213 (I): CB 37.902 37.902 37.652 0.250 RESID 213 (I): H 8.576 8.576 8.548 0.028 RESID 214 (N): N 116.563 116.563 116.360 0.203 RESID 214 (N): HA 4.565 4.565 4.666 -0.101 RESID 214 (N): CA 54.579 54.579 53.735 0.844 RESID 214 (N): CB 40.340 40.340 39.223 1.117 RESID 214 (N): H 7.714 7.714 8.043 -0.328 RESID 215 (G): N 107.004 107.004 107.820 -0.816 RESID 215 (G): CA 45.683 45.683 45.103 0.580 RESID 215 (G): H 7.861 7.861 7.840 0.021 RESID 216 (D): N 125.780 125.780 121.067 4.713 RESID 216 (D): HA 5.019 5.019 4.534 0.485 RESID 216 (D): CA 53.643 53.643 54.246 -0.603 RESID 216 (D): CB 41.561 41.561 40.361 1.200 RESID 216 (D): H 8.560 8.560 8.311 0.249 RESID 217 (R): N 115.297 115.297 118.252 -2.955 RESID 217 (R): HA 3.711 3.711 2.760 0.951 RESID 217 (R): CA 54.520 54.520 57.024 -2.504 RESID 217 (R): CB 32.116 32.116 27.955 4.161 RESID 217 (R): H 7.984 7.984 8.233 -0.249 RESID 218 (W): N 119.754 119.754 119.309 0.445 RESID 218 (W): HA 4.120 4.120 4.301 -0.181 RESID 218 (W): CA 58.387 58.387 58.152 0.235 RESID 218 (W): CB 28.372 28.372 28.171 0.201 RESID 218 (W): H 7.368 7.368 6.775 0.593 RESID 219 (F): HA 3.919 3.919 4.605 -0.686 RESID 219 (F): CA 55.315 55.315 57.286 -1.971 RESID 219 (F): CB 37.277 37.277 38.130 -0.853 RESID 220 (L): N 122.632 122.632 120.353 2.279 RESID 220 (L): HA 3.931 3.931 4.096 -0.165 RESID 220 (L): CA 55.315 55.315 55.211 0.104 RESID 220 (L): CB 40.790 40.790 42.234 -1.444 RESID 220 (L): H 6.447 6.447 7.093 -0.646 RESID 221 (N): N 119.503 119.503 119.173 0.330 RESID 221 (N): HA 4.709 4.709 4.912 -0.203 RESID 221 (N): CA 52.026 52.026 52.137 -0.111 RESID 221 (N): CB 40.598 40.598 40.887 -0.289 RESID 221 (N): H 8.105 8.105 8.514 -0.409 RESID 222 (R): N 116.408 116.408 119.537 -3.129 RESID 222 (R): HA 4.293 4.293 4.027 0.266 RESID 222 (R): CA 55.600 55.600 56.450 -0.850 RESID 222 (R): CB 28.997 28.997 30.091 -1.094 RESID 222 (R): H 8.099 8.099 8.354 -0.255 RESID 223 (F): N 120.398 120.398 116.364 4.034 RESID 223 (F): HA 4.813 4.813 4.721 0.092 RESID 223 (F): CA 56.081 56.081 55.233 0.848 RESID 223 (F): CB 40.085 40.085 41.657 -1.571 RESID 223 (F): H 7.842 7.842 7.402 0.440 RESID 224 (T): N 112.040 112.040 112.683 -0.643 RESID 224 (T): HA 4.653 4.653 4.512 0.141 RESID 224 (T): CA 60.708 60.708 61.539 -0.831 RESID 224 (T): CB 71.000 71.000 69.910 1.090 RESID 224 (T): H 8.231 8.231 8.516 -0.285 RESID 225 (T): N 116.627 116.627 113.758 2.869 RESID 225 (T): HA 4.925 4.925 4.626 0.299 RESID 225 (T): CA 59.677 59.677 59.792 -0.115 RESID 225 (T): CB 69.989 69.989 70.913 -0.924 RESID 225 (T): H 8.107 8.107 7.961 0.146 RESID 226 (T): N 111.263 111.263 116.108 -4.845 RESID 226 (T): HA 4.727 4.727 4.522 0.205 RESID 226 (T): CA 59.740 59.740 61.003 -1.263 RESID 226 (T): CB 72.052 72.052 70.259 1.793 RESID 226 (T): H 8.481 8.481 8.186 0.295 RESID 227 (L): N 123.989 123.989 125.227 -1.238 RESID 227 (L): HA 3.986 3.986 4.179 -0.193 RESID 227 (L): CA 58.903 58.903 58.002 0.901 RESID 227 (L): CB 41.561 41.561 41.824 -0.263 RESID 227 (L): H 9.259 9.259 8.914 0.345 RESID 228 (N): N 115.183 115.183 117.075 -1.892 RESID 228 (N): HA 4.435 4.435 4.428 0.008 RESID 228 (N): CA 56.961 56.961 57.796 -0.835 RESID 228 (N): CB 38.497 38.497 37.848 0.649 RESID 228 (N): H 8.598 8.598 8.477 0.121 RESID 229 (D): N 118.746 118.746 120.544 -1.798 RESID 229 (D): HA 4.367 4.367 4.426 -0.059 RESID 229 (D): CA 57.387 57.387 57.297 0.090 RESID 229 (D): CB 40.625 40.625 40.981 -0.356 RESID 229 (D): H 7.847 7.847 7.950 -0.103 RESID 230 (F): N 120.193 120.193 120.864 -0.671 RESID 230 (F): HA 3.808 3.808 4.085 -0.277 RESID 230 (F): CA 62.747 62.747 61.892 0.855 RESID 230 (F): CB 38.753 38.753 39.171 -0.418 RESID 230 (F): H 8.547 8.547 8.370 0.177 RESID 231 (N): N 118.852 118.852 118.268 0.584 RESID 231 (N): HA 4.472 4.472 4.256 0.216 RESID 231 (N): CA 55.344 55.344 56.194 -0.850 RESID 231 (N): CB 37.391 37.391 38.124 -0.733 RESID 231 (N): H 8.727 8.727 8.496 0.231 RESID 232 (L): N 120.221 120.221 120.904 -0.683 RESID 232 (L): HA 4.065 4.065 4.007 0.058 RESID 232 (L): CA 58.152 58.152 58.213 -0.061 RESID 232 (L): CB 42.071 42.071 41.785 0.286 RESID 232 (L): H 7.516 7.516 8.533 -1.017 RESID 233 (V): N 119.649 119.649 118.813 0.836 RESID 233 (V): HA 3.604 3.604 3.543 0.061 RESID 233 (V): CA 65.864 65.864 66.214 -0.350 RESID 233 (V): CB 31.575 31.575 31.188 0.387 RESID 233 (V): H 6.987 6.987 8.111 -1.124 RESID 234 (A): N 122.056 122.056 122.192 -0.136 RESID 234 (A): HA 3.451 3.451 3.851 -0.400 RESID 234 (A): CA 55.741 55.741 55.104 0.637 RESID 234 (A): CB 16.971 16.971 18.066 -1.095 RESID 234 (A): H 8.480 8.480 8.172 0.308 RESID 235 (M): N 114.180 114.180 118.430 -4.250 RESID 235 (M): HA 4.272 4.272 4.029 0.243 RESID 235 (M): CA 59.003 59.003 59.209 -0.206 RESID 235 (M): CB 32.967 32.967 32.544 0.423 RESID 235 (M): H 7.950 7.950 8.342 -0.392 RESID 236 (K): N 120.217 120.217 119.727 0.490 RESID 236 (K): HA 3.945 3.945 3.841 0.104 RESID 236 (K): CA 58.378 58.378 58.634 -0.256 RESID 236 (K): CB 31.833 31.833 32.307 -0.474 RESID 236 (K): H 7.378 7.378 7.943 -0.565 RESID 237 (Y): N 115.853 115.853 115.032 0.821 RESID 237 (Y): HA 4.462 4.462 4.633 -0.171 RESID 237 (Y): CA 58.293 58.293 56.571 1.722 RESID 237 (Y): CB 38.668 38.668 37.723 0.945 RESID 237 (Y): H 7.392 7.392 7.337 0.055 RESID 238 (N): N 115.965 115.965 117.119 -1.154 RESID 238 (N): HA 4.403 4.403 4.366 0.037 RESID 238 (N): CA 54.834 54.834 54.462 0.371 RESID 238 (N): CB 36.881 36.881 37.534 -0.653 RESID 238 (N): H 7.914 7.914 7.669 0.245 RESID 239 (Y): N 120.379 120.379 117.272 3.107 RESID 239 (Y): HA 4.675 4.675 4.716 -0.041 RESID 239 (Y): CA 57.387 57.387 56.632 0.755 RESID 239 (Y): CB 37.788 37.788 40.180 -2.392 RESID 239 (Y): H 8.341 8.341 8.261 0.080 RESID 240 (E): N 122.559 122.559 121.887 0.672 RESID 240 (E): HA 4.317 4.317 4.374 -0.057 RESID 240 (E): CA 54.579 54.579 55.712 -1.133 RESID 240 (E): CB 30.802 30.802 29.933 0.869 RESID 240 (E): H 8.114 8.114 8.645 -0.531 RESID 241 (P): HA 4.314 4.314 4.442 -0.128 RESID 241 (P): CA 62.973 62.973 62.709 0.264 RESID 241 (P): CB 31.917 31.917 32.599 -0.682 RESID 242 (L): N 124.468 124.468 119.877 4.591 RESID 242 (L): HA 5.200 5.200 4.740 0.460 RESID 242 (L): CA 53.747 53.747 53.945 -0.198 RESID 242 (L): CB 45.560 45.560 46.520 -0.960 RESID 242 (L): H 9.650 9.650 9.128 0.522 RESID 243 (T): N 116.700 116.700 113.143 3.557 RESID 243 (T): HA 4.664 4.664 4.873 -0.209 RESID 243 (T): CA 59.429 59.429 59.954 -0.525 RESID 243 (T): CB 71.851 71.851 71.615 0.236 RESID 243 (T): H 9.279 9.279 8.603 0.676 RESID 244 (Q): N 119.764 119.764 121.469 -1.705 RESID 244 (Q): HA 3.827 3.827 4.048 -0.221 RESID 244 (Q): CA 58.130 58.130 59.442 -1.312 RESID 244 (Q): CB 27.777 27.777 28.347 -0.570 RESID 244 (Q): H 8.959 8.959 8.984 -0.025 RESID 245 (D): N 117.059 117.059 117.641 -0.582 RESID 245 (D): HA 4.325 4.325 4.359 -0.034 RESID 245 (D): CA 57.301 57.301 57.146 0.155 RESID 245 (D): CB 40.029 40.029 40.548 -0.519 RESID 245 (D): H 7.838 7.838 8.750 -0.912 RESID 246 (H): N 119.076 119.076 118.605 0.471 RESID 246 (H): HA 4.296 4.296 4.442 -0.146 RESID 246 (H): CA 58.645 58.645 59.030 -0.385 RESID 246 (H): CB 32.864 32.864 30.074 2.790 RESID 246 (H): H 7.333 7.333 7.469 -0.136 RESID 247 (V): N 118.215 118.215 120.144 -1.929 RESID 247 (V): HA 3.400 3.400 3.638 -0.238 RESID 247 (V): CA 67.257 67.257 66.574 0.683 RESID 247 (V): CB 31.010 31.010 31.931 -0.921 RESID 247 (V): H 7.565 7.565 8.364 -0.799 RESID 248 (D): N 119.651 119.651 120.352 -0.701 RESID 248 (D): HA 4.358 4.358 4.342 0.016 RESID 248 (D): CA 57.557 57.557 57.462 0.094 RESID 248 (D): CB 40.027 40.027 40.861 -0.834 RESID 248 (D): H 8.142 8.142 8.303 -0.161 RESID 249 (I): N 123.545 123.545 120.174 3.371 RESID 249 (I): HA 3.756 3.756 3.899 -0.143 RESID 249 (I): CA 64.832 64.832 64.663 0.169 RESID 249 (I): CB 37.817 37.817 38.108 -0.291 RESID 249 (I): H 8.017 8.017 7.513 0.504 RESID 250 (L): N 117.125 117.125 119.411 -2.286 RESID 250 (L): HA 4.094 4.094 4.242 -0.148 RESID 250 (L): CA 55.004 55.004 55.775 -0.771 RESID 250 (L): CB 42.662 42.662 40.998 1.664 RESID 250 (L): H 7.217 7.217 7.834 -0.617 RESID 251 (G): N 108.388 108.388 109.258 -0.870 RESID 251 (G): CA 48.708 48.708 48.382 0.326 RESID 251 (G): H 7.794 7.794 8.251 -0.457 RESID 252 (P): HA 4.243 4.243 4.076 0.167 RESID 252 (P): CA 66.036 66.036 64.603 1.433 RESID 252 (P): CB 32.172 32.172 30.992 1.180 RESID 253 (L): N 117.852 117.852 115.141 2.711 RESID 253 (L): HA 3.866 3.866 4.232 -0.366 RESID 253 (L): CA 57.301 57.301 55.552 1.749 RESID 253 (L): CB 40.539 40.539 42.480 -1.941 RESID 253 (L): H 7.344 7.344 7.610 -0.266 RESID 254 (S): N 117.191 117.191 116.470 0.721 RESID 254 (S): HA 4.154 4.154 4.030 0.124 RESID 254 (S): CA 60.705 60.705 60.978 -0.273 RESID 254 (S): CB 63.286 63.286 63.128 0.158 RESID 254 (S): H 7.883 7.883 7.772 0.111 RESID 255 (A): N 123.895 123.895 123.663 0.232 RESID 255 (A): HA 4.078 4.078 4.112 -0.034 RESID 255 (A): CA 54.749 54.749 54.796 -0.047 RESID 255 (A): CB 17.992 17.992 18.108 -0.116 RESID 255 (A): H 8.592 8.592 7.913 0.679 RESID 256 (Q): N 116.528 116.528 113.886 2.642 RESID 256 (Q): HA 4.011 4.011 4.274 -0.263 RESID 256 (Q): CA 58.634 58.634 56.777 1.857 RESID 256 (Q): CB 28.939 28.939 29.183 -0.244 RESID 256 (Q): H 7.744 7.744 7.785 -0.041 RESID 257 (T): N 103.056 103.056 108.115 -5.059 RESID 257 (T): HA 4.277 4.277 4.518 -0.241 RESID 257 (T): CA 62.236 62.236 61.472 0.764 RESID 257 (T): CB 72.277 72.277 71.404 0.873 RESID 257 (T): H 7.401 7.401 7.729 -0.328 RESID 258 (G): N 111.697 111.697 110.748 0.949 RESID 258 (G): CA 45.900 45.900 45.448 0.452 RESID 258 (G): H 8.113 8.113 8.419 -0.306 RESID 259 (I): N 120.078 120.078 124.397 -4.319 RESID 259 (I): HA 4.451 4.451 4.157 0.294 RESID 259 (I): CA 58.903 58.903 59.277 -0.374 RESID 259 (I): CB 38.497 38.497 35.977 2.520 RESID 259 (I): H 7.598 7.598 7.668 -0.070 RESID 260 (A): N 107.454 107.454 132.118 -24.664 RESID 260 (A): HA 4.178 4.178 4.339 -0.161 RESID 260 (A): CA 52.622 52.622 52.353 0.269 RESID 260 (A): CB 18.417 18.417 19.524 -1.107 RESID 260 (A): H 9.477 9.477 8.529 0.948 RESID 261 (V): N 124.569 124.569 122.039 2.530 RESID 261 (V): HA 4.095 4.095 3.815 0.280 RESID 261 (V): CA 66.637 66.637 65.519 1.118 RESID 261 (V): CB 31.575 31.575 31.751 -0.176 RESID 261 (V): H 8.927 8.927 8.744 0.183 RESID 262 (L): N 117.285 117.285 118.578 -1.293 RESID 262 (L): HA 3.827 3.827 3.952 -0.125 RESID 262 (L): CA 58.067 58.067 57.153 0.914 RESID 262 (L): CB 39.774 39.774 40.847 -1.073 RESID 262 (L): H 8.949 8.949 8.084 0.865 RESID 263 (D): N 120.854 120.854 120.707 0.147 RESID 263 (D): HA 4.639 4.639 4.488 0.151 RESID 263 (D): CA 57.131 57.131 57.158 -0.027 RESID 263 (D): CB 39.178 39.178 40.855 -1.677 RESID 263 (D): H 7.011 7.011 7.977 -0.966 RESID 264 (M): N 124.661 124.661 120.984 3.677 RESID 264 (M): HA 4.343 4.343 4.118 0.225 RESID 264 (M): CA 57.131 57.131 57.832 -0.701 RESID 264 (M): CB 31.172 31.172 31.889 -0.717 RESID 264 (M): H 8.025 8.025 8.069 -0.044 RESID 265 (C): N 117.740 117.740 118.186 -0.446 RESID 265 (C): HA 3.534 3.534 3.744 -0.210 RESID 265 (C): CA 64.317 64.317 63.602 0.715 RESID 265 (C): CB 25.564 25.564 25.941 -0.377 RESID 265 (C): H 8.703 8.703 8.572 0.131 RESID 266 (A): N 123.346 123.346 122.077 1.269 RESID 266 (A): HA 3.884 3.884 3.987 -0.103 RESID 266 (A): CA 55.174 55.174 55.240 -0.066 RESID 266 (A): CB 17.911 17.911 17.997 -0.086 RESID 266 (A): H 7.745 7.745 7.803 -0.058 RESID 267 (A): N 122.668 122.668 122.145 0.523 RESID 267 (A): HA 4.236 4.236 4.186 0.050 RESID 267 (A): CA 54.778 54.778 54.888 -0.110 RESID 267 (A): CB 18.247 18.247 18.615 -0.368 RESID 267 (A): H 7.513 7.513 8.135 -0.622 RESID 268 (L): N 119.844 119.844 120.730 -0.886 RESID 268 (L): HA 3.924 3.924 3.902 0.022 RESID 268 (L): CA 57.613 57.613 58.232 -0.619 RESID 268 (L): CB 40.681 40.681 42.024 -1.343 RESID 268 (L): H 8.304 8.304 8.619 -0.315 RESID 269 (K): N 119.140 119.140 119.260 -0.120 RESID 269 (K): HA 3.629 3.629 3.886 -0.257 RESID 269 (K): CA 60.279 60.279 60.221 0.058 RESID 269 (K): CB 33.052 33.052 32.500 0.552 RESID 269 (K): H 8.881 8.881 8.624 0.257 RESID 270 (E): N 116.647 116.647 120.167 -3.520 RESID 270 (E): HA 4.085 4.085 4.116 -0.031 RESID 270 (E): CA 58.903 58.903 59.218 -0.315 RESID 270 (E): CB 29.223 29.223 29.395 -0.172 RESID 270 (E): H 7.107 7.107 8.132 -1.025 RESID 271 (L): N 120.657 120.657 120.293 0.364 RESID 271 (L): HA 3.992 3.992 4.291 -0.299 RESID 271 (L): CA 57.872 57.872 57.727 0.145 RESID 271 (L): CB 42.326 42.326 41.860 0.466 RESID 271 (L): H 7.757 7.757 8.262 -0.505 RESID 272 (L): N 119.651 119.651 119.361 0.290 RESID 272 (L): HA 3.535 3.535 3.852 -0.317 RESID 272 (L): CA 57.356 57.356 57.315 0.041 RESID 272 (L): CB 40.880 40.880 41.772 -0.892 RESID 272 (L): H 8.336 8.336 8.440 -0.104 RESID 273 (Q): N 113.087 113.087 117.359 -4.272 RESID 273 (Q): HA 4.099 4.099 3.832 0.268 RESID 273 (Q): CA 58.387 58.387 57.709 0.678 RESID 273 (Q): CB 30.159 30.159 29.762 0.397 RESID 273 (Q): H 7.422 7.422 7.806 -0.384 RESID 274 (N): N 113.925 113.925 114.072 -0.147 RESID 274 (N): HA 4.921 4.921 4.925 -0.004 RESID 274 (N): CA 53.747 53.747 52.803 0.944 RESID 274 (N): CB 40.625 40.625 40.448 0.177 RESID 274 (N): H 8.388 8.388 8.244 0.144 RESID 275 (G): N 109.040 109.040 109.315 -0.275 RESID 275 (G): CA 44.709 44.709 45.457 -0.748 RESID 275 (G): H 7.698 7.698 8.071 -0.373 RESID 276 (M): N 115.183 115.183 117.536 -2.353 RESID 276 (M): HA 4.434 4.434 4.767 -0.333 RESID 276 (M): CA 56.791 56.791 54.680 2.111 RESID 276 (M): CB 33.637 33.637 33.486 0.151 RESID 276 (M): H 8.599 8.599 8.391 0.208 RESID 277 (N): N 118.020 118.020 120.725 -2.705 RESID 277 (N): HA 4.301 4.301 4.359 -0.058 RESID 277 (N): CA 53.983 53.983 54.074 -0.091 RESID 277 (N): CB 37.987 37.987 37.339 0.648 RESID 277 (N): H 9.033 9.033 8.627 0.406 RESID 278 (G): N 104.906 104.906 102.659 2.247 RESID 278 (G): CA 45.645 45.645 45.027 0.618 RESID 278 (G): H 8.538 8.538 8.588 -0.050 RESID 279 (R): N 120.056 120.056 120.675 -0.619 RESID 279 (R): HA 4.237 4.237 4.182 0.055 RESID 279 (R): CA 55.344 55.344 56.476 -1.132 RESID 279 (R): CB 31.491 31.491 30.859 0.632 RESID 279 (R): H 7.257 7.257 7.858 -0.601 RESID 280 (T): N 106.223 106.223 110.916 -4.693 RESID 280 (T): HA 5.028 5.028 5.421 -0.393 RESID 280 (T): CA 59.684 59.684 60.847 -1.163 RESID 280 (T): CB 72.787 72.787 71.558 1.228 RESID 280 (T): H 7.726 7.726 8.222 -0.496 RESID 281 (I): N 121.214 121.214 121.179 0.035 RESID 281 (I): HA 4.301 4.301 4.542 -0.241 RESID 281 (I): CA 62.066 62.066 60.812 1.254 RESID 281 (I): CB 40.539 40.539 41.630 -1.091 RESID 281 (I): H 8.761 8.761 8.948 -0.187 RESID 282 (L): N 128.347 128.347 125.231 3.116 RESID 282 (L): HA 3.850 3.850 3.928 -0.078 RESID 282 (L): CA 55.344 55.344 55.945 -0.601 RESID 282 (L): CB 40.539 40.539 39.858 0.681 RESID 282 (L): H 9.905 9.905 9.325 0.580 RESID 283 (G): N 103.322 103.322 103.409 -0.087 RESID 283 (G): CA 45.645 45.645 44.737 0.908 RESID 283 (G): H 8.937 8.937 8.340 0.597 RESID 284 (S): N 116.619 116.619 114.600 2.019 RESID 284 (S): HA 4.950 4.950 5.077 -0.127 RESID 284 (S): CA 56.961 56.961 55.779 1.182 RESID 284 (S): CB 65.044 65.044 64.286 0.758 RESID 284 (S): H 8.612 8.612 8.155 0.457 RESID 285 (T): N 114.513 114.513 115.833 -1.320 RESID 285 (T): HA 4.598 4.598 4.675 -0.077 RESID 285 (T): CA 61.739 61.739 62.844 -1.105 RESID 285 (T): CB 69.214 69.214 69.073 0.141 RESID 285 (T): H 8.601 8.601 8.514 0.087 RESID 286 (I): N 117.511 117.511 117.087 0.424 RESID 286 (I): HA 4.496 4.496 4.685 -0.189 RESID 286 (I): CA 59.173 59.173 59.113 0.060 RESID 286 (I): CB 41.887 41.887 41.261 0.626 RESID 286 (I): H 7.931 7.931 7.393 0.538 RESID 287 (L): N 121.101 121.101 120.819 0.282 RESID 287 (L): HA 4.157 4.157 3.549 0.608 RESID 287 (L): CA 54.520 54.520 55.062 -0.542 RESID 287 (L): CB 40.083 40.083 42.329 -2.246 RESID 287 (L): H 8.025 8.025 8.384 -0.359 RESID 288 (E): HA 3.720 3.720 4.238 -0.518 RESID 288 (E): CA 55.770 55.770 54.254 1.516 RESID 288 (E): CB 29.904 29.904 32.748 -2.844 RESID 289 (D): N 121.287 121.287 117.220 4.067 RESID 289 (D): HA 4.513 4.513 4.672 -0.159 RESID 289 (D): CA 52.281 52.281 53.420 -1.139 RESID 289 (D): CB 42.922 42.922 40.928 1.994 RESID 289 (D): H 8.014 8.014 8.574 -0.560 RESID 290 (E): N 118.245 118.245 120.010 -1.765 RESID 290 (E): HA 3.904 3.904 4.168 -0.264 RESID 290 (E): CA 57.614 57.614 57.631 -0.017 RESID 290 (E): CB 30.499 30.499 29.723 0.776 RESID 290 (E): H 7.432 7.432 8.601 -1.169 RESID 291 (F): N 120.606 120.606 118.669 1.937 RESID 291 (F): HA 4.838 4.838 4.586 0.252 RESID 291 (F): CA 56.536 56.536 57.994 -1.458 RESID 291 (F): CB 39.774 39.774 39.710 0.064 RESID 291 (F): H 8.835 8.835 7.943 0.892 RESID 292 (T): N 111.349 111.349 115.686 -4.337 RESID 292 (T): HA 4.670 4.670 4.487 0.183 RESID 292 (T): CA 59.344 59.344 60.276 -0.932 RESID 292 (T): CB 69.299 69.299 69.028 0.271 RESID 292 (T): H 8.757 8.757 8.398 0.359 RESID 293 (P): HA 3.988 3.988 4.503 -0.515 RESID 293 (P): CA 65.606 65.606 65.052 0.554 RESID 293 (P): CB 31.321 31.321 32.047 -0.726 RESID 294 (F): N 114.627 114.627 117.637 -3.010 RESID 294 (F): HA 4.201 4.201 4.636 -0.435 RESID 294 (F): CA 59.676 59.676 60.083 -0.407 RESID 294 (F): CB 38.582 38.582 39.852 -1.270 RESID 294 (F): H 7.310 7.310 8.043 -0.733 RESID 295 (D): N 120.210 120.210 114.723 5.487 RESID 295 (D): HA 4.404 4.404 4.693 -0.289 RESID 295 (D): CA 57.098 57.098 53.868 3.229 RESID 295 (D): CB 41.475 41.475 43.118 -1.643 RESID 295 (D): H 7.837 7.837 8.051 -0.214 RESID 296 (V): N 119.070 119.070 119.062 0.008 RESID 296 (V): HA 3.602 3.602 4.532 -0.930 RESID 296 (V): CA 66.491 66.491 62.321 4.170 RESID 296 (V): CB 31.605 31.605 32.208 -0.603 RESID 296 (V): H 7.945 7.945 8.584 -0.639 RESID 297 (V): N 119.540 119.540 115.491 4.049 RESID 297 (V): HA 3.601 3.601 4.611 -1.010 RESID 297 (V): CA 66.379 66.379 60.244 6.135 RESID 297 (V): CB 31.605 31.605 32.427 -0.822 RESID 297 (V): H 8.109 8.109 8.454 -0.345 RESID 298 (R): N 119.680 119.680 121.377 -1.697 RESID 298 (R): HA 4.010 4.010 4.194 -0.184 RESID 298 (R): CA 58.634 58.634 59.106 -0.472 RESID 298 (R): CB 30.028 30.028 29.380 0.648 RESID 298 (R): H 7.710 7.710 8.517 -0.807 RESID 299 (Q): N 117.786 117.786 116.261 1.525 RESID 299 (Q): HA 4.158 4.158 4.239 -0.081 RESID 299 (Q): CA 57.557 57.557 57.811 -0.254 RESID 299 (Q): CB 29.308 29.308 27.507 1.801 RESID 299 (Q): H 8.033 8.033 8.059 -0.026 RESID 300 (C): N 115.786 115.786 116.871 -1.085 RESID 300 (C): HA 4.470 4.470 4.636 -0.166 RESID 300 (C): CA 59.934 59.934 58.017 1.917 RESID 300 (C): CB 28.293 28.293 29.662 -1.369 RESID 300 (C): H 8.071 8.071 8.110 -0.039 RESID 301 (S): N 116.258 116.258 117.325 -1.067 RESID 301 (S): HA 4.407 4.407 4.239 0.168 RESID 301 (S): CA 59.485 59.485 60.666 -1.181 RESID 301 (S): CB 63.286 63.286 63.574 -0.288 RESID 301 (S): H 7.883 7.883 8.020 -0.137 RESID 302 (G): N 110.709 110.709 108.608 2.101 RESID 302 (G): CA 45.239 45.239 44.865 0.374 RESID 302 (G): H 8.355 8.355 8.203 0.152 RESID 303 (V): N 119.189 119.189 119.487 -0.298 RESID 303 (V): HA 4.057 4.057 3.703 0.354 RESID 303 (V): CA 62.236 62.236 64.535 -2.299 RESID 303 (V): CB 32.626 32.626 30.785 1.841 RESID 303 (V): H 7.710 7.710 8.038 -0.328 RESID 304 (T): N 118.009 118.009 112.942 5.067 RESID 304 (T): HA 4.279 4.279 4.056 0.223 RESID 304 (T): CA 61.556 61.556 63.744 -2.188 RESID 304 (T): CB 69.894 69.894 68.564 1.330 RESID 304 (T): H 8.109 8.109 7.899 0.210 RESID 305 (F): N 123.287 123.287 118.558 4.729 RESID 305 (F): HA 4.605 4.605 4.833 -0.228 RESID 305 (F): CA 57.727 57.727 57.910 -0.183 RESID 305 (F): CB 39.859 39.859 39.912 -0.053 RESID 305 (F): H 8.298 8.298 8.118 0.180 N HA C CA CB H RESID 189 (Q): 5.474 0.098 ----- -1.548 -0.205 0.159 RESID 190 (T): 7.099 -0.270 ----- 0.192 -0.419 0.492 RESID 191 (A): 0.234 0.052 ----- -1.267 -0.030 0.086 RESID 192 (Q): 4.855 -0.378 ----- 1.213 -1.824 0.686 RESID 193 (A): 4.011 -0.500 ----- 1.029 -1.664 0.044 RESID 194 (A): -0.745 0.055 ----- 0.201 -0.036 -0.118 RESID 195 (G): -1.815 ----- ----- -0.852 ----- -0.450 RESID 196 (T): -0.423 0.454 ----- -2.151 3.190 -0.080 RESID 197 (D): 6.270 0.431 ----- -2.008 0.422 -0.035 RESID 198 (T): 4.559 0.424 ----- -3.042 2.005 0.102 RESID 199 (T): 6.441 -0.503 ----- 1.861 -1.472 0.309 RESID 200 (I): -1.888 -0.468 ----- -0.631 -0.119 0.022 RESID 201 (T): 8.063 -0.485 ----- -0.363 -1.142 -0.286 RESID 202 (L): -1.526 -0.335 ----- -0.232 1.204 0.395 RESID 203 (N): -0.028 -0.059 ----- -1.474 -0.805 -1.016 RESID 204 (V): 1.222 0.327 ----- -0.387 -0.190 -0.044 RESID 205 (L): -3.000 0.024 ----- 0.160 1.699 0.107 RESID 206 (A): -1.912 -0.184 ----- 0.749 -0.535 -0.321 RESID 207 (W): 0.512 0.073 ----- -0.514 -0.597 0.015 RESID 208 (L): ----- 0.051 ----- -0.105 -0.402 0.026 RESID 209 (Y): -1.492 -0.136 ----- 2.686 1.267 -0.174 RESID 210 (A): 1.279 0.026 ----- 0.091 -0.365 0.477 RESID 211 (A): 2.597 -0.028 ----- 0.971 -0.091 0.685 RESID 212 (V): 0.549 0.009 ----- 0.029 0.440 -0.186 RESID 213 (I): 3.696 -0.162 ----- 0.715 0.250 0.028 RESID 214 (N): 0.203 -0.101 ----- 0.844 1.117 -0.328 RESID 215 (G): -0.816 ----- ----- 0.580 ----- 0.021 RESID 216 (D): 4.713 0.485 ----- -0.603 1.200 0.249 RESID 217 (R): -2.955 0.951 ----- -2.504 4.161 -0.249 RESID 218 (W): 0.445 -0.181 ----- 0.235 0.201 0.593 RESID 219 (F): ----- -0.686 ----- -1.971 -0.853 ----- RESID 220 (L): 2.279 -0.165 ----- 0.104 -1.444 -0.646 RESID 221 (N): 0.330 -0.203 ----- -0.111 -0.289 -0.409 RESID 222 (R): -3.129 0.266 ----- -0.850 -1.094 -0.255 RESID 223 (F): 4.034 0.092 ----- 0.848 -1.571 0.440 RESID 224 (T): -0.643 0.141 ----- -0.831 1.090 -0.285 RESID 225 (T): 2.869 0.299 ----- -0.115 -0.924 0.146 RESID 226 (T): -4.845 0.205 ----- -1.263 1.793 0.295 RESID 227 (L): -1.238 -0.193 ----- 0.901 -0.263 0.345 RESID 228 (N): -1.892 0.008 ----- -0.835 0.649 0.121 RESID 229 (D): -1.798 -0.059 ----- 0.090 -0.356 -0.103 RESID 230 (F): -0.671 -0.277 ----- 0.855 -0.418 0.177 RESID 231 (N): 0.584 0.216 ----- -0.850 -0.733 0.231 RESID 232 (L): -0.683 0.058 ----- -0.061 0.286 -1.017 RESID 233 (V): 0.836 0.061 ----- -0.350 0.387 -1.124 RESID 234 (A): -0.136 -0.400 ----- 0.637 -1.095 0.308 RESID 235 (M): -4.250 0.243 ----- -0.206 0.423 -0.392 RESID 236 (K): 0.490 0.104 ----- -0.256 -0.474 -0.565 RESID 237 (Y): 0.821 -0.171 ----- 1.722 0.945 0.055 RESID 238 (N): -1.154 0.037 ----- 0.371 -0.653 0.245 RESID 239 (Y): 3.107 -0.041 ----- 0.755 -2.392 0.080 RESID 240 (E): 0.672 -0.057 ----- -1.133 0.869 -0.531 RESID 241 (P): ----- -0.128 ----- 0.264 -0.682 ----- RESID 242 (L): 4.591 0.460 ----- -0.198 -0.960 0.522 RESID 243 (T): 3.557 -0.209 ----- -0.525 0.236 0.676 RESID 244 (Q): -1.705 -0.221 ----- -1.312 -0.570 -0.025 RESID 245 (D): -0.582 -0.034 ----- 0.155 -0.519 -0.912 RESID 246 (H): 0.471 -0.146 ----- -0.385 2.790 -0.136 RESID 247 (V): -1.929 -0.238 ----- 0.683 -0.921 -0.799 RESID 248 (D): -0.701 0.016 ----- 0.094 -0.834 -0.161 RESID 249 (I): 3.371 -0.143 ----- 0.169 -0.291 0.504 RESID 250 (L): -2.286 -0.148 ----- -0.771 1.664 -0.617 RESID 251 (G): -0.870 ----- ----- 0.326 ----- -0.457 RESID 252 (P): ----- 0.167 ----- 1.433 1.180 ----- RESID 253 (L): 2.711 -0.366 ----- 1.749 -1.941 -0.266 RESID 254 (S): 0.721 0.124 ----- -0.273 0.158 0.111 RESID 255 (A): 0.232 -0.034 ----- -0.047 -0.116 0.679 RESID 256 (Q): 2.642 -0.263 ----- 1.857 -0.244 -0.041 RESID 257 (T): -5.059 -0.241 ----- 0.764 0.873 -0.328 RESID 258 (G): 0.949 ----- ----- 0.452 ----- -0.306 RESID 259 (I): -4.319 0.294 ----- -0.374 2.520 -0.070 RESID 260 (A): -24.664 -0.161 ----- 0.269 -1.107 0.948 RESID 261 (V): 2.530 0.280 ----- 1.118 -0.176 0.183 RESID 262 (L): -1.293 -0.125 ----- 0.914 -1.073 0.865 RESID 263 (D): 0.147 0.151 ----- -0.027 -1.677 -0.966 RESID 264 (M): 3.677 0.225 ----- -0.701 -0.717 -0.044 RESID 265 (C): -0.446 -0.210 ----- 0.715 -0.377 0.131 RESID 266 (A): 1.269 -0.103 ----- -0.066 -0.086 -0.058 RESID 267 (A): 0.523 0.050 ----- -0.110 -0.368 -0.622 RESID 268 (L): -0.886 0.022 ----- -0.619 -1.343 -0.315 RESID 269 (K): -0.120 -0.257 ----- 0.058 0.552 0.257 RESID 270 (E): -3.520 -0.031 ----- -0.315 -0.172 -1.025 RESID 271 (L): 0.364 -0.299 ----- 0.145 0.466 -0.505 RESID 272 (L): 0.290 -0.317 ----- 0.041 -0.892 -0.104 RESID 273 (Q): -4.272 0.268 ----- 0.678 0.397 -0.384 RESID 274 (N): -0.147 -0.004 ----- 0.944 0.177 0.144 RESID 275 (G): -0.275 ----- ----- -0.748 ----- -0.373 RESID 276 (M): -2.353 -0.333 ----- 2.111 0.151 0.208 RESID 277 (N): -2.705 -0.058 ----- -0.091 0.648 0.406 RESID 278 (G): 2.247 ----- ----- 0.618 ----- -0.050 RESID 279 (R): -0.619 0.055 ----- -1.132 0.632 -0.601 RESID 280 (T): -4.693 -0.393 ----- -1.163 1.228 -0.496 RESID 281 (I): 0.035 -0.241 ----- 1.254 -1.091 -0.187 RESID 282 (L): 3.116 -0.078 ----- -0.601 0.681 0.580 RESID 283 (G): -0.087 ----- ----- 0.908 ----- 0.597 RESID 284 (S): 2.019 -0.127 ----- 1.182 0.758 0.457 RESID 285 (T): -1.320 -0.077 ----- -1.105 0.141 0.087 RESID 286 (I): 0.424 -0.189 ----- 0.060 0.626 0.538 RESID 287 (L): 0.282 0.608 ----- -0.542 -2.246 -0.359 RESID 288 (E): ----- -0.518 ----- 1.516 -2.844 ----- RESID 289 (D): 4.067 -0.159 ----- -1.139 1.994 -0.560 RESID 290 (E): -1.765 -0.264 ----- -0.017 0.776 -1.169 RESID 291 (F): 1.937 0.252 ----- -1.458 0.064 0.892 RESID 292 (T): -4.337 0.183 ----- -0.932 0.271 0.359 RESID 293 (P): ----- -0.515 ----- 0.554 -0.726 ----- RESID 294 (F): -3.010 -0.435 ----- -0.407 -1.270 -0.733 RESID 295 (D): 5.487 -0.289 ----- 3.229 -1.643 -0.214 RESID 296 (V): 0.008 -0.930 ----- 4.170 -0.603 -0.639 RESID 297 (V): 4.049 -1.010 ----- 6.135 -0.822 -0.345 RESID 298 (R): -1.697 -0.184 ----- -0.472 0.648 -0.807 RESID 299 (Q): 1.525 -0.081 ----- -0.254 1.801 -0.026 RESID 300 (C): -1.085 -0.166 ----- 1.917 -1.369 -0.039 RESID 301 (S): -1.067 0.168 ----- -1.181 -0.288 -0.137 RESID 302 (G): 2.101 ----- ----- 0.374 ----- 0.152 RESID 303 (V): -0.298 0.354 ----- -2.299 1.841 -0.328 RESID 304 (T): 5.067 0.223 ----- -2.188 1.330 0.210 RESID 305 (F): 4.729 -0.228 ----- -0.183 -0.053 0.180 DATA CS_STAT_INFO N RMS: 3.621 ppm Count: 112 Average Difference: -0.248 +/- 3.629 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 125 Average Difference: 0.018 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.269 ppm Count: 118 Average Difference: -0.037 +/- 1.274 ppm DATA CS_STAT_INFO CB RMS: 1.170 ppm Count: 110 Average Difference: 0.016 +/- 1.175 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 113 Average Difference: 0.066 +/- 0.456 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 188 (R): N 121.886 121.886 122.924 -1.038 RESID 188 (R): HA 4.242 4.242 3.943 0.299 RESID 188 (R): CA 56.487 56.487 59.292 -2.805 RESID 188 (R): CB 30.857 30.857 30.416 0.441 RESID 188 (R): H 8.475 8.475 8.659 -0.184 RESID 189 (Q): N 121.336 121.336 114.748 6.588 RESID 189 (Q): HA 4.302 4.302 4.133 0.169 RESID 189 (Q): CA 56.366 56.366 57.991 -1.625 RESID 189 (Q): CB 29.254 29.254 28.512 0.743 RESID 189 (Q): H 8.553 8.553 8.438 0.115 RESID 190 (T): N 115.273 115.273 110.936 4.337 RESID 190 (T): HA 4.275 4.275 4.480 -0.205 RESID 190 (T): CA 62.066 62.066 62.723 -0.657 RESID 190 (T): CB 69.894 69.894 69.984 -0.090 RESID 190 (T): H 8.123 8.123 7.692 0.431 RESID 191 (A): N 126.029 126.029 125.106 0.923 RESID 191 (A): HA 4.247 4.247 4.209 0.038 RESID 191 (A): CA 52.537 52.537 54.189 -1.652 RESID 191 (A): CB 19.183 19.183 19.400 -0.217 RESID 191 (A): H 8.284 8.284 8.092 0.192 RESID 192 (Q): N 119.614 119.614 114.803 4.811 RESID 192 (Q): HA 4.217 4.217 4.779 -0.562 RESID 192 (Q): CA 55.685 55.685 54.642 1.043 RESID 192 (Q): CB 29.513 29.513 33.436 -3.923 RESID 192 (Q): H 8.287 8.287 7.300 0.987 RESID 193 (A): N 125.571 125.571 120.340 5.231 RESID 193 (A): HA 4.246 4.246 4.781 -0.535 RESID 193 (A): CA 52.537 52.537 50.797 1.740 RESID 193 (A): CB 19.268 19.268 21.881 -2.613 RESID 193 (A): H 8.271 8.271 8.534 -0.263 RESID 194 (A): N 123.461 123.461 122.129 1.332 RESID 194 (A): HA 4.250 4.250 4.152 0.098 RESID 194 (A): CA 52.593 52.593 54.637 -2.044 RESID 194 (A): CB 19.324 19.324 18.585 0.739 RESID 194 (A): H 8.275 8.275 8.472 -0.197 RESID 195 (G): N 108.312 108.312 102.982 5.330 RESID 195 (G): CA 45.219 45.219 45.968 -0.749 RESID 195 (G): H 8.328 8.328 8.530 -0.202 RESID 196 (T): N 112.710 112.710 107.901 4.809 RESID 196 (T): HA 4.334 4.334 4.441 -0.107 RESID 196 (T): CA 61.471 61.471 61.456 0.015 RESID 196 (T): CB 69.894 69.894 70.294 -0.400 RESID 196 (T): H 7.998 7.998 7.600 0.398 RESID 197 (D): N 122.862 122.862 122.517 0.345 RESID 197 (D): HA 4.609 4.609 4.855 -0.246 RESID 197 (D): CA 54.262 54.262 53.642 0.620 RESID 197 (D): CB 41.135 41.135 41.865 -0.730 RESID 197 (D): H 8.404 8.404 8.091 0.313 RESID 198 (T): N 114.709 114.709 109.509 5.200 RESID 198 (T): HA 4.400 4.400 4.144 0.256 RESID 198 (T): CA 61.223 61.223 62.585 -1.362 RESID 198 (T): CB 70.490 70.490 68.331 2.159 RESID 198 (T): H 7.895 7.895 7.572 0.323 RESID 199 (T): N 122.785 122.785 118.380 4.405 RESID 199 (T): HA 3.961 3.961 4.237 -0.276 RESID 199 (T): CA 63.286 63.286 63.839 -0.553 RESID 199 (T): CB 68.958 68.958 68.835 0.123 RESID 199 (T): H 8.354 8.354 8.512 -0.158 RESID 200 (I): N 127.902 127.902 129.122 -1.220 RESID 200 (I): HA 3.807 3.807 4.223 -0.416 RESID 200 (I): CA 60.965 60.965 61.380 -0.415 RESID 200 (I): CB 35.860 35.860 35.604 0.256 RESID 200 (I): H 9.362 9.362 9.067 0.295 RESID 201 (T): N 130.379 130.379 123.505 6.874 RESID 201 (T): HA 3.521 3.521 4.046 -0.525 RESID 201 (T): CA 66.637 66.637 66.963 -0.326 RESID 201 (T): CB 67.411 67.411 68.756 -1.345 RESID 201 (T): H 7.834 7.834 7.995 -0.161 RESID 202 (L): N 120.049 120.049 120.906 -0.857 RESID 202 (L): HA 3.715 3.715 4.085 -0.370 RESID 202 (L): CA 58.387 58.387 58.647 -0.259 RESID 202 (L): CB 43.148 43.148 41.711 1.437 RESID 202 (L): H 8.913 8.913 8.535 0.378 RESID 203 (N): N 117.390 117.390 117.426 -0.036 RESID 203 (N): HA 4.594 4.594 4.803 -0.209 RESID 203 (N): CA 54.520 54.520 55.731 -1.211 RESID 203 (N): CB 37.246 37.246 38.096 -0.850 RESID 203 (N): H 6.926 6.926 7.905 -0.979 RESID 204 (V): N 123.434 123.434 122.626 0.808 RESID 204 (V): HA 4.242 4.242 4.059 0.183 RESID 204 (V): CA 66.236 66.236 66.826 -0.590 RESID 204 (V): CB 31.605 31.605 31.837 -0.232 RESID 204 (V): H 7.660 7.660 7.863 -0.203 RESID 205 (L): N 117.301 117.301 120.179 -2.878 RESID 205 (L): HA 3.945 3.945 3.855 0.090 RESID 205 (L): CA 58.408 58.408 58.542 -0.134 RESID 205 (L): CB 42.918 42.918 41.107 1.811 RESID 205 (L): H 8.573 8.573 8.608 -0.035 RESID 206 (A): N 120.290 120.290 121.822 -1.532 RESID 206 (A): HA 4.012 4.012 4.218 -0.206 RESID 206 (A): CA 56.195 56.195 55.214 0.981 RESID 206 (A): CB 17.911 17.911 18.203 -0.292 RESID 206 (A): H 8.188 8.188 8.261 -0.073 RESID 207 (W): N 121.219 121.219 120.719 0.500 RESID 207 (W): HA 4.110 4.110 4.310 -0.200 RESID 207 (W): CA 61.224 61.224 61.883 -0.659 RESID 207 (W): CB 28.712 28.712 29.622 -0.910 RESID 207 (W): H 8.406 8.406 8.471 -0.065 RESID 208 (L): HA 3.517 3.517 3.638 -0.121 RESID 208 (L): CA 57.897 57.897 57.918 -0.021 RESID 208 (L): CB 40.880 40.880 41.321 -0.441 RESID 208 (L): H 8.620 8.620 8.836 -0.216 RESID 209 (Y): N 117.656 117.656 119.183 -1.527 RESID 209 (Y): HA 3.956 3.956 4.091 -0.135 RESID 209 (Y): CA 64.704 64.704 61.965 2.739 RESID 209 (Y): CB 38.793 38.793 37.495 1.298 RESID 209 (Y): H 8.368 8.368 8.479 -0.111 RESID 210 (A): N 122.658 122.658 121.205 1.453 RESID 210 (A): HA 3.837 3.837 3.818 0.019 RESID 210 (A): CA 55.036 55.036 54.871 0.165 RESID 210 (A): CB 17.311 17.311 17.610 -0.299 RESID 210 (A): H 8.461 8.461 8.137 0.324 RESID 211 (A): N 123.868 123.868 121.789 2.079 RESID 211 (A): HA 3.761 3.761 3.814 -0.053 RESID 211 (A): CA 55.551 55.551 54.763 0.788 RESID 211 (A): CB 17.992 17.992 18.121 -0.129 RESID 211 (A): H 8.564 8.564 7.794 0.770 RESID 212 (V): N 119.783 119.783 119.153 0.630 RESID 212 (V): HA 3.487 3.487 3.721 -0.234 RESID 212 (V): CA 66.576 66.576 66.335 0.241 RESID 212 (V): CB 31.575 31.575 31.116 0.459 RESID 212 (V): H 8.008 8.008 8.201 -0.193 RESID 213 (I): N 124.428 124.428 118.701 5.727 RESID 213 (I): HA 3.559 3.559 3.679 -0.120 RESID 213 (I): CA 65.526 65.526 64.544 0.982 RESID 213 (I): CB 37.902 37.902 37.646 0.256 RESID 213 (I): H 8.576 8.576 8.326 0.250 RESID 214 (N): N 116.563 116.563 115.810 0.753 RESID 214 (N): HA 4.565 4.565 4.559 0.006 RESID 214 (N): CA 54.579 54.579 55.240 -0.661 RESID 214 (N): CB 40.340 40.340 39.763 0.577 RESID 214 (N): H 7.714 7.714 8.119 -0.405 RESID 215 (G): N 107.004 107.004 107.079 -0.075 RESID 215 (G): CA 45.683 45.683 44.873 0.810 RESID 215 (G): H 7.861 7.861 8.338 -0.477 RESID 216 (D): N 125.780 125.780 124.770 1.010 RESID 216 (D): HA 5.019 5.019 4.574 0.445 RESID 216 (D): CA 53.643 53.643 55.596 -1.953 RESID 216 (D): CB 41.561 41.561 40.973 0.588 RESID 216 (D): H 8.560 8.560 8.219 0.341 RESID 217 (R): N 115.297 115.297 121.228 -5.931 RESID 217 (R): HA 3.711 3.711 2.935 0.776 RESID 217 (R): CA 54.520 54.520 55.069 -0.549 RESID 217 (R): CB 32.116 32.116 30.484 1.632 RESID 217 (R): H 7.984 7.984 7.965 0.019 RESID 218 (W): N 119.754 119.754 119.894 -0.140 RESID 218 (W): HA 4.120 4.120 4.279 -0.159 RESID 218 (W): CA 58.387 58.387 57.956 0.431 RESID 218 (W): CB 28.372 28.372 28.255 0.117 RESID 218 (W): H 7.368 7.368 7.409 -0.041 RESID 219 (F): HA 3.919 3.919 4.551 -0.632 RESID 219 (F): CA 55.315 55.315 56.740 -1.425 RESID 219 (F): CB 37.277 37.277 37.387 -0.110 RESID 220 (L): N 122.632 122.632 120.360 2.272 RESID 220 (L): HA 3.931 3.931 4.055 -0.124 RESID 220 (L): CA 55.315 55.315 55.083 0.232 RESID 220 (L): CB 40.790 40.790 42.007 -1.217 RESID 220 (L): H 6.447 6.447 7.092 -0.645 RESID 221 (N): N 119.503 119.503 119.358 0.145 RESID 221 (N): HA 4.709 4.709 4.789 -0.080 RESID 221 (N): CA 52.026 52.026 52.210 -0.184 RESID 221 (N): CB 40.598 40.598 40.206 0.392 RESID 221 (N): H 8.105 8.105 8.324 -0.219 RESID 222 (R): N 116.408 116.408 117.907 -1.499 RESID 222 (R): HA 4.293 4.293 4.015 0.278 RESID 222 (R): CA 55.600 55.600 56.980 -1.381 RESID 222 (R): CB 28.997 28.997 29.812 -0.815 RESID 222 (R): H 8.099 8.099 8.403 -0.304 RESID 223 (F): N 120.398 120.398 117.693 2.705 RESID 223 (F): HA 4.813 4.813 4.779 0.034 RESID 223 (F): CA 56.081 56.081 56.216 -0.135 RESID 223 (F): CB 40.085 40.085 41.578 -1.493 RESID 223 (F): H 7.842 7.842 8.126 -0.284 RESID 224 (T): N 112.040 112.040 112.028 0.012 RESID 224 (T): HA 4.653 4.653 4.591 0.062 RESID 224 (T): CA 60.708 60.708 61.467 -0.758 RESID 224 (T): CB 71.000 71.000 70.255 0.745 RESID 224 (T): H 8.231 8.231 8.513 -0.282 RESID 225 (T): N 116.627 116.627 114.684 1.943 RESID 225 (T): HA 4.925 4.925 4.608 0.317 RESID 225 (T): CA 59.677 59.677 59.657 0.020 RESID 225 (T): CB 69.989 69.989 70.160 -0.171 RESID 225 (T): H 8.107 8.107 8.130 -0.023 RESID 226 (T): N 111.263 111.263 115.768 -4.505 RESID 226 (T): HA 4.727 4.727 4.426 0.301 RESID 226 (T): CA 59.740 59.740 61.593 -1.853 RESID 226 (T): CB 72.052 72.052 70.350 1.702 RESID 226 (T): H 8.481 8.481 8.370 0.111 RESID 227 (L): N 123.989 123.989 125.067 -1.078 RESID 227 (L): HA 3.986 3.986 4.179 -0.193 RESID 227 (L): CA 58.903 58.903 58.434 0.469 RESID 227 (L): CB 41.561 41.561 42.180 -0.619 RESID 227 (L): H 9.259 9.259 8.789 0.470 RESID 228 (N): N 115.183 115.183 117.058 -1.875 RESID 228 (N): HA 4.435 4.435 4.409 0.026 RESID 228 (N): CA 56.961 56.961 57.307 -0.346 RESID 228 (N): CB 38.497 38.497 38.144 0.353 RESID 228 (N): H 8.598 8.598 8.496 0.102 RESID 229 (D): N 118.746 118.746 120.168 -1.422 RESID 229 (D): HA 4.367 4.367 4.460 -0.093 RESID 229 (D): CA 57.387 57.387 57.044 0.344 RESID 229 (D): CB 40.625 40.625 40.910 -0.285 RESID 229 (D): H 7.847 7.847 7.913 -0.066 RESID 230 (F): N 120.193 120.193 121.175 -0.982 RESID 230 (F): HA 3.808 3.808 4.100 -0.292 RESID 230 (F): CA 62.747 62.747 61.769 0.978 RESID 230 (F): CB 38.753 38.753 39.205 -0.452 RESID 230 (F): H 8.547 8.547 8.400 0.147 RESID 231 (N): N 118.852 118.852 118.453 0.399 RESID 231 (N): HA 4.472 4.472 4.230 0.242 RESID 231 (N): CA 55.344 55.344 56.165 -0.821 RESID 231 (N): CB 37.391 37.391 38.075 -0.684 RESID 231 (N): H 8.727 8.727 8.546 0.181 RESID 232 (L): N 120.221 120.221 120.855 -0.634 RESID 232 (L): HA 4.065 4.065 4.004 0.061 RESID 232 (L): CA 58.152 58.152 58.174 -0.022 RESID 232 (L): CB 42.071 42.071 41.778 0.293 RESID 232 (L): H 7.516 7.516 8.367 -0.851 RESID 233 (V): N 119.649 119.649 118.961 0.688 RESID 233 (V): HA 3.604 3.604 3.559 0.045 RESID 233 (V): CA 65.864 65.864 66.398 -0.534 RESID 233 (V): CB 31.575 31.575 31.195 0.380 RESID 233 (V): H 6.987 6.987 7.996 -1.009 RESID 234 (A): N 122.056 122.056 122.162 -0.106 RESID 234 (A): HA 3.451 3.451 3.818 -0.367 RESID 234 (A): CA 55.741 55.741 55.111 0.630 RESID 234 (A): CB 16.971 16.971 18.037 -1.066 RESID 234 (A): H 8.480 8.480 8.060 0.420 RESID 235 (M): N 114.180 114.180 118.050 -3.870 RESID 235 (M): HA 4.272 4.272 4.040 0.232 RESID 235 (M): CA 59.003 59.003 59.152 -0.149 RESID 235 (M): CB 32.967 32.967 32.576 0.391 RESID 235 (M): H 7.950 7.950 8.284 -0.334 RESID 236 (K): N 120.217 120.217 119.468 0.749 RESID 236 (K): HA 3.945 3.945 3.868 0.077 RESID 236 (K): CA 58.378 58.378 58.532 -0.154 RESID 236 (K): CB 31.833 31.833 32.396 -0.563 RESID 236 (K): H 7.378 7.378 7.776 -0.398 RESID 237 (Y): N 115.853 115.853 115.845 0.008 RESID 237 (Y): HA 4.462 4.462 4.666 -0.204 RESID 237 (Y): CA 58.293 58.293 56.677 1.616 RESID 237 (Y): CB 38.668 38.668 37.622 1.046 RESID 237 (Y): H 7.392 7.392 7.311 0.081 RESID 238 (N): N 115.965 115.965 116.314 -0.349 RESID 238 (N): HA 4.403 4.403 4.367 0.036 RESID 238 (N): CA 54.834 54.834 54.422 0.412 RESID 238 (N): CB 36.881 36.881 37.828 -0.947 RESID 238 (N): H 7.914 7.914 7.808 0.106 RESID 239 (Y): N 120.379 120.379 117.595 2.784 RESID 239 (Y): HA 4.675 4.675 4.953 -0.278 RESID 239 (Y): CA 57.387 57.387 57.244 0.143 RESID 239 (Y): CB 37.788 37.788 40.161 -2.373 RESID 239 (Y): H 8.341 8.341 8.267 0.074 RESID 240 (E): N 122.559 122.559 122.032 0.527 RESID 240 (E): HA 4.317 4.317 4.424 -0.107 RESID 240 (E): CA 54.579 54.579 55.060 -0.481 RESID 240 (E): CB 30.802 30.802 29.853 0.949 RESID 240 (E): H 8.114 8.114 8.336 -0.222 RESID 241 (P): HA 4.314 4.314 4.485 -0.171 RESID 241 (P): CA 62.973 62.973 62.679 0.294 RESID 241 (P): CB 31.917 31.917 32.538 -0.621 RESID 242 (L): N 124.468 124.468 120.854 3.614 RESID 242 (L): HA 5.200 5.200 4.721 0.479 RESID 242 (L): CA 53.747 53.747 54.175 -0.428 RESID 242 (L): CB 45.560 45.560 46.394 -0.834 RESID 242 (L): H 9.650 9.650 9.238 0.412 RESID 243 (T): N 116.700 116.700 113.952 2.748 RESID 243 (T): HA 4.664 4.664 4.775 -0.111 RESID 243 (T): CA 59.429 59.429 60.098 -0.669 RESID 243 (T): CB 71.851 71.851 71.905 -0.054 RESID 243 (T): H 9.279 9.279 8.519 0.760 RESID 244 (Q): N 119.764 119.764 121.190 -1.426 RESID 244 (Q): HA 3.827 3.827 4.033 -0.206 RESID 244 (Q): CA 58.130 58.130 59.541 -1.411 RESID 244 (Q): CB 27.777 27.777 28.297 -0.520 RESID 244 (Q): H 8.959 8.959 8.880 0.079 RESID 245 (D): N 117.059 117.059 116.379 0.680 RESID 245 (D): HA 4.325 4.325 4.342 -0.017 RESID 245 (D): CA 57.301 57.301 57.028 0.273 RESID 245 (D): CB 40.029 40.029 40.475 -0.446 RESID 245 (D): H 7.838 7.838 8.803 -0.965 RESID 246 (H): N 119.076 119.076 118.752 0.324 RESID 246 (H): HA 4.296 4.296 4.438 -0.142 RESID 246 (H): CA 58.645 58.645 59.057 -0.412 RESID 246 (H): CB 32.864 32.864 30.133 2.731 RESID 246 (H): H 7.333 7.333 7.529 -0.196 RESID 247 (V): N 118.215 118.215 120.283 -2.068 RESID 247 (V): HA 3.400 3.400 3.598 -0.198 RESID 247 (V): CA 67.257 67.257 66.633 0.624 RESID 247 (V): CB 31.010 31.010 31.737 -0.727 RESID 247 (V): H 7.565 7.565 8.451 -0.886 RESID 248 (D): N 119.651 119.651 119.968 -0.317 RESID 248 (D): HA 4.358 4.358 4.325 0.033 RESID 248 (D): CA 57.557 57.557 57.476 0.081 RESID 248 (D): CB 40.027 40.027 40.935 -0.908 RESID 248 (D): H 8.142 8.142 8.274 -0.132 RESID 249 (I): N 123.545 123.545 117.407 6.138 RESID 249 (I): HA 3.756 3.756 3.878 -0.122 RESID 249 (I): CA 64.832 64.832 63.339 1.493 RESID 249 (I): CB 37.817 37.817 37.967 -0.150 RESID 249 (I): H 8.017 8.017 7.340 0.677 RESID 250 (L): N 117.125 117.125 117.806 -0.681 RESID 250 (L): HA 4.094 4.094 4.135 -0.041 RESID 250 (L): CA 55.004 55.004 55.286 -0.282 RESID 250 (L): CB 42.662 42.662 41.774 0.888 RESID 250 (L): H 7.217 7.217 7.722 -0.505 RESID 251 (G): N 108.388 108.388 108.703 -0.315 RESID 251 (G): CA 48.708 48.708 48.365 0.342 RESID 251 (G): H 7.794 7.794 8.052 -0.258 RESID 252 (P): HA 4.243 4.243 3.180 1.063 RESID 252 (P): CA 66.036 66.036 65.126 0.910 RESID 252 (P): CB 32.172 32.172 30.695 1.477 RESID 253 (L): N 117.852 117.852 116.266 1.586 RESID 253 (L): HA 3.866 3.866 3.888 -0.022 RESID 253 (L): CA 57.301 57.301 56.748 0.553 RESID 253 (L): CB 40.539 40.539 41.067 -0.528 RESID 253 (L): H 7.344 7.344 7.471 -0.127 RESID 254 (S): N 117.191 117.191 114.938 2.253 RESID 254 (S): HA 4.154 4.154 4.265 -0.111 RESID 254 (S): CA 60.705 60.705 60.852 -0.147 RESID 254 (S): CB 63.286 63.286 63.144 0.142 RESID 254 (S): H 7.883 7.883 7.923 -0.040 RESID 255 (A): N 123.895 123.895 124.249 -0.354 RESID 255 (A): HA 4.078 4.078 4.139 -0.061 RESID 255 (A): CA 54.749 54.749 54.329 0.420 RESID 255 (A): CB 17.992 17.992 18.159 -0.167 RESID 255 (A): H 8.592 8.592 7.806 0.786 RESID 256 (Q): N 116.528 116.528 118.213 -1.685 RESID 256 (Q): HA 4.011 4.011 4.134 -0.123 RESID 256 (Q): CA 58.634 58.634 58.068 0.566 RESID 256 (Q): CB 28.939 28.939 28.889 0.050 RESID 256 (Q): H 7.744 7.744 7.812 -0.068 RESID 257 (T): N 103.056 103.056 108.379 -5.323 RESID 257 (T): HA 4.277 4.277 4.416 -0.139 RESID 257 (T): CA 62.236 62.236 62.328 -0.092 RESID 257 (T): CB 72.277 72.277 69.858 2.419 RESID 257 (T): H 7.401 7.401 7.983 -0.582 RESID 258 (G): N 111.697 111.697 110.375 1.322 RESID 258 (G): CA 45.900 45.900 45.542 0.358 RESID 258 (G): H 8.113 8.113 8.157 -0.044 RESID 259 (I): N 120.078 120.078 123.988 -3.910 RESID 259 (I): HA 4.451 4.451 4.273 0.178 RESID 259 (I): CA 58.903 58.903 58.785 0.118 RESID 259 (I): CB 38.497 38.497 35.945 2.552 RESID 259 (I): H 7.598 7.598 7.685 -0.087 RESID 260 (A): N 107.454 107.454 131.774 -24.320 RESID 260 (A): HA 4.178 4.178 4.283 -0.105 RESID 260 (A): CA 52.622 52.622 52.494 0.128 RESID 260 (A): CB 18.417 18.417 19.595 -1.178 RESID 260 (A): H 9.477 9.477 8.616 0.861 RESID 261 (V): N 124.569 124.569 121.945 2.624 RESID 261 (V): HA 4.095 4.095 3.904 0.191 RESID 261 (V): CA 66.637 66.637 65.743 0.894 RESID 261 (V): CB 31.575 31.575 31.479 0.096 RESID 261 (V): H 8.927 8.927 8.759 0.168 RESID 262 (L): N 117.285 117.285 118.589 -1.304 RESID 262 (L): HA 3.827 3.827 3.994 -0.167 RESID 262 (L): CA 58.067 58.067 57.242 0.825 RESID 262 (L): CB 39.774 39.774 40.965 -1.191 RESID 262 (L): H 8.949 8.949 8.168 0.781 RESID 263 (D): N 120.854 120.854 120.789 0.065 RESID 263 (D): HA 4.639 4.639 4.486 0.153 RESID 263 (D): CA 57.131 57.131 57.176 -0.045 RESID 263 (D): CB 39.178 39.178 40.837 -1.659 RESID 263 (D): H 7.011 7.011 7.997 -0.986 RESID 264 (M): N 124.661 124.661 121.004 3.657 RESID 264 (M): HA 4.343 4.343 4.131 0.212 RESID 264 (M): CA 57.131 57.131 57.867 -0.737 RESID 264 (M): CB 31.172 31.172 31.902 -0.730 RESID 264 (M): H 8.025 8.025 8.054 -0.029 RESID 265 (C): N 117.740 117.740 118.273 -0.533 RESID 265 (C): HA 3.534 3.534 3.680 -0.146 RESID 265 (C): CA 64.317 64.317 63.691 0.626 RESID 265 (C): CB 25.564 25.564 26.043 -0.479 RESID 265 (C): H 8.703 8.703 8.528 0.175 RESID 266 (A): N 123.346 123.346 121.911 1.435 RESID 266 (A): HA 3.884 3.884 4.026 -0.142 RESID 266 (A): CA 55.174 55.174 54.970 0.204 RESID 266 (A): CB 17.911 17.911 17.969 -0.058 RESID 266 (A): H 7.745 7.745 7.798 -0.053 RESID 267 (A): N 122.668 122.668 122.479 0.189 RESID 267 (A): HA 4.236 4.236 4.275 -0.039 RESID 267 (A): CA 54.778 54.778 54.854 -0.076 RESID 267 (A): CB 18.247 18.247 18.687 -0.440 RESID 267 (A): H 7.513 7.513 8.164 -0.651 RESID 268 (L): N 119.844 119.844 120.578 -0.734 RESID 268 (L): HA 3.924 3.924 3.989 -0.065 RESID 268 (L): CA 57.613 57.613 57.524 0.089 RESID 268 (L): CB 40.681 40.681 41.375 -0.694 RESID 268 (L): H 8.304 8.304 8.473 -0.169 RESID 269 (K): N 119.140 119.140 119.801 -0.661 RESID 269 (K): HA 3.629 3.629 3.855 -0.226 RESID 269 (K): CA 60.279 60.279 60.368 -0.089 RESID 269 (K): CB 33.052 33.052 32.382 0.670 RESID 269 (K): H 8.881 8.881 8.729 0.152 RESID 270 (E): N 116.647 116.647 119.030 -2.383 RESID 270 (E): HA 4.085 4.085 4.163 -0.078 RESID 270 (E): CA 58.903 58.903 58.690 0.213 RESID 270 (E): CB 29.223 29.223 29.464 -0.241 RESID 270 (E): H 7.107 7.107 7.697 -0.590 RESID 271 (L): N 120.657 120.657 121.323 -0.666 RESID 271 (L): HA 3.992 3.992 4.205 -0.213 RESID 271 (L): CA 57.872 57.872 57.756 0.116 RESID 271 (L): CB 42.326 42.326 41.664 0.662 RESID 271 (L): H 7.757 7.757 8.265 -0.508 RESID 272 (L): N 119.651 119.651 118.837 0.814 RESID 272 (L): HA 3.535 3.535 3.713 -0.178 RESID 272 (L): CA 57.356 57.356 57.840 -0.484 RESID 272 (L): CB 40.880 40.880 41.560 -0.680 RESID 272 (L): H 8.336 8.336 8.223 0.113 RESID 273 (Q): N 113.087 113.087 116.714 -3.627 RESID 273 (Q): HA 4.099 4.099 3.845 0.254 RESID 273 (Q): CA 58.387 58.387 57.930 0.457 RESID 273 (Q): CB 30.159 30.159 29.502 0.657 RESID 273 (Q): H 7.422 7.422 8.152 -0.730 RESID 274 (N): N 113.925 113.925 113.252 0.673 RESID 274 (N): HA 4.921 4.921 4.918 0.003 RESID 274 (N): CA 53.747 53.747 52.947 0.800 RESID 274 (N): CB 40.625 40.625 40.972 -0.347 RESID 274 (N): H 8.388 8.388 8.224 0.164 RESID 275 (G): N 109.040 109.040 108.976 0.064 RESID 275 (G): CA 44.709 44.709 45.333 -0.624 RESID 275 (G): H 7.698 7.698 7.685 0.013 RESID 276 (M): N 115.183 115.183 117.910 -2.727 RESID 276 (M): HA 4.434 4.434 4.779 -0.345 RESID 276 (M): CA 56.791 56.791 55.711 1.080 RESID 276 (M): CB 33.637 33.637 33.404 0.234 RESID 276 (M): H 8.599 8.599 8.469 0.130 RESID 277 (N): N 118.020 118.020 118.948 -0.928 RESID 277 (N): HA 4.301 4.301 4.365 -0.064 RESID 277 (N): CA 53.983 53.983 53.988 -0.005 RESID 277 (N): CB 37.987 37.987 36.726 1.261 RESID 277 (N): H 9.033 9.033 8.641 0.392 RESID 278 (G): N 104.906 104.906 102.213 2.693 RESID 278 (G): CA 45.645 45.645 45.166 0.479 RESID 278 (G): H 8.538 8.538 8.438 0.100 RESID 279 (R): N 120.056 120.056 120.453 -0.397 RESID 279 (R): HA 4.237 4.237 4.115 0.122 RESID 279 (R): CA 55.344 55.344 56.491 -1.147 RESID 279 (R): CB 31.491 31.491 30.400 1.091 RESID 279 (R): H 7.257 7.257 7.584 -0.327 RESID 280 (T): N 106.223 106.223 113.161 -6.938 RESID 280 (T): HA 5.028 5.028 4.723 0.305 RESID 280 (T): CA 59.684 59.684 62.321 -2.637 RESID 280 (T): CB 72.787 72.787 69.759 3.028 RESID 280 (T): H 7.726 7.726 8.300 -0.574 RESID 281 (I): N 121.214 121.214 123.378 -2.164 RESID 281 (I): HA 4.301 4.301 4.613 -0.312 RESID 281 (I): CA 62.066 62.066 61.486 0.580 RESID 281 (I): CB 40.539 40.539 40.370 0.169 RESID 281 (I): H 8.761 8.761 8.691 0.070 RESID 282 (L): N 128.347 128.347 118.996 9.351 RESID 282 (L): HA 3.850 3.850 4.407 -0.557 RESID 282 (L): CA 55.344 55.344 54.201 1.143 RESID 282 (L): CB 40.539 40.539 42.320 -1.781 RESID 282 (L): H 9.905 9.905 7.477 2.428 RESID 283 (G): N 103.322 103.322 107.388 -4.066 RESID 283 (G): CA 45.645 45.645 45.121 0.524 RESID 283 (G): H 8.937 8.937 8.348 0.589 RESID 284 (S): N 116.619 116.619 114.616 2.003 RESID 284 (S): HA 4.950 4.950 4.886 0.064 RESID 284 (S): CA 56.961 56.961 56.210 0.751 RESID 284 (S): CB 65.044 65.044 64.079 0.965 RESID 284 (S): H 8.612 8.612 7.981 0.631 RESID 285 (T): N 114.513 114.513 115.145 -0.632 RESID 285 (T): HA 4.598 4.598 4.641 -0.043 RESID 285 (T): CA 61.739 61.739 63.245 -1.506 RESID 285 (T): CB 69.214 69.214 68.825 0.389 RESID 285 (T): H 8.601 8.601 8.494 0.107 RESID 286 (I): N 117.511 117.511 117.579 -0.068 RESID 286 (I): HA 4.496 4.496 4.840 -0.344 RESID 286 (I): CA 59.173 59.173 59.036 0.137 RESID 286 (I): CB 41.887 41.887 40.700 1.187 RESID 286 (I): H 7.931 7.931 7.314 0.617 RESID 287 (L): N 121.101 121.101 118.978 2.123 RESID 287 (L): HA 4.157 4.157 4.542 -0.385 RESID 287 (L): CA 54.520 54.520 54.053 0.466 RESID 287 (L): CB 40.083 40.083 43.029 -2.946 RESID 287 (L): H 8.025 8.025 8.165 -0.140 RESID 288 (E): HA 3.720 3.720 4.244 -0.524 RESID 288 (E): CA 55.770 55.770 54.531 1.239 RESID 288 (E): CB 29.904 29.904 32.851 -2.947 RESID 289 (D): N 121.287 121.287 118.599 2.688 RESID 289 (D): HA 4.513 4.513 4.599 -0.086 RESID 289 (D): CA 52.281 52.281 53.594 -1.313 RESID 289 (D): CB 42.922 42.922 40.745 2.177 RESID 289 (D): H 8.014 8.014 8.392 -0.378 RESID 290 (E): N 118.245 118.245 119.221 -0.976 RESID 290 (E): HA 3.904 3.904 4.039 -0.135 RESID 290 (E): CA 57.614 57.614 57.459 0.155 RESID 290 (E): CB 30.499 30.499 29.755 0.744 RESID 290 (E): H 7.432 7.432 8.433 -1.001 RESID 291 (F): N 120.606 120.606 118.891 1.715 RESID 291 (F): HA 4.838 4.838 4.786 0.052 RESID 291 (F): CA 56.536 56.536 56.182 0.354 RESID 291 (F): CB 39.774 39.774 41.282 -1.508 RESID 291 (F): H 8.835 8.835 7.644 1.191 RESID 292 (T): N 111.349 111.349 114.295 -2.946 RESID 292 (T): HA 4.670 4.670 5.037 -0.367 RESID 292 (T): CA 59.344 59.344 58.955 0.389 RESID 292 (T): CB 69.299 69.299 69.111 0.188 RESID 292 (T): H 8.757 8.757 8.697 0.060 RESID 293 (P): HA 3.988 3.988 4.508 -0.520 RESID 293 (P): CA 65.606 65.606 64.412 1.194 RESID 293 (P): CB 31.321 31.321 31.524 -0.203 RESID 294 (F): N 114.627 114.627 118.261 -3.634 RESID 294 (F): HA 4.201 4.201 4.259 -0.058 RESID 294 (F): CA 59.676 59.676 59.638 0.038 RESID 294 (F): CB 38.582 38.582 38.932 -0.350 RESID 294 (F): H 7.310 7.310 8.441 -1.131 RESID 295 (D): N 120.210 120.210 117.200 3.010 RESID 295 (D): HA 4.404 4.404 4.391 0.013 RESID 295 (D): CA 57.098 57.098 54.072 3.026 RESID 295 (D): CB 41.475 41.475 41.494 -0.019 RESID 295 (D): H 7.837 7.837 7.596 0.241 RESID 296 (V): N 119.070 119.070 113.819 5.251 RESID 296 (V): HA 3.602 3.602 3.600 0.002 RESID 296 (V): CA 66.491 66.491 63.637 2.854 RESID 296 (V): CB 31.605 31.605 29.562 2.043 RESID 296 (V): H 7.945 7.945 7.942 0.003 RESID 297 (V): N 119.540 119.540 113.205 6.335 RESID 297 (V): HA 3.601 3.601 3.627 -0.026 RESID 297 (V): CA 66.379 66.379 64.118 2.261 RESID 297 (V): CB 31.605 31.605 29.986 1.619 RESID 297 (V): H 8.109 8.109 8.327 -0.218 RESID 298 (R): N 119.680 119.680 118.107 1.573 RESID 298 (R): HA 4.010 4.010 3.864 0.146 RESID 298 (R): CA 58.634 58.634 57.292 1.342 RESID 298 (R): CB 30.028 30.028 27.974 2.054 RESID 298 (R): H 7.710 7.710 8.127 -0.417 RESID 299 (Q): N 117.786 117.786 118.429 -0.643 RESID 299 (Q): HA 4.158 4.158 4.326 -0.168 RESID 299 (Q): CA 57.557 57.557 57.002 0.555 RESID 299 (Q): CB 29.308 29.308 30.224 -0.916 RESID 299 (Q): H 8.033 8.033 8.302 -0.269 RESID 300 (C): N 115.786 115.786 118.627 -2.841 RESID 300 (C): HA 4.470 4.470 4.861 -0.391 RESID 300 (C): CA 59.934 59.934 57.725 2.209 RESID 300 (C): CB 28.293 28.293 28.261 0.032 RESID 300 (C): H 8.071 8.071 8.295 -0.224 RESID 301 (S): N 116.258 116.258 114.984 1.274 RESID 301 (S): HA 4.407 4.407 4.679 -0.272 RESID 301 (S): CA 59.485 59.485 57.334 2.151 RESID 301 (S): CB 63.286 63.286 64.944 -1.658 RESID 301 (S): H 7.883 7.883 7.579 0.304 RESID 302 (G): N 110.709 110.709 107.820 2.889 RESID 302 (G): CA 45.239 45.239 45.006 0.233 RESID 302 (G): H 8.355 8.355 8.584 -0.229 RESID 303 (V): N 119.189 119.189 115.339 3.850 RESID 303 (V): HA 4.057 4.057 3.650 0.407 RESID 303 (V): CA 62.236 62.236 63.046 -0.810 RESID 303 (V): CB 32.626 32.626 30.487 2.139 RESID 303 (V): H 7.710 7.710 7.443 0.267 RESID 304 (T): N 118.009 118.009 110.542 7.467 RESID 304 (T): HA 4.279 4.279 4.032 0.247 RESID 304 (T): CA 61.556 61.556 63.717 -2.161 RESID 304 (T): CB 69.894 69.894 68.565 1.329 RESID 304 (T): H 8.109 8.109 7.698 0.411 RESID 305 (F): N 123.287 123.287 119.873 3.414 RESID 305 (F): HA 4.605 4.605 4.377 0.228 RESID 305 (F): CA 57.727 57.727 59.694 -1.967 RESID 305 (F): CB 39.859 39.859 38.954 0.905 RESID 305 (F): H 8.298 8.298 7.860 0.438 N HA C CA CB H RESID 189 (Q): 6.588 0.169 ----- -1.625 0.743 0.115 RESID 190 (T): 4.337 -0.205 ----- -0.657 -0.090 0.431 RESID 191 (A): 0.923 0.038 ----- -1.652 -0.217 0.192 RESID 192 (Q): 4.811 -0.562 ----- 1.043 -3.923 0.987 RESID 193 (A): 5.231 -0.535 ----- 1.740 -2.613 -0.263 RESID 194 (A): 1.332 0.098 ----- -2.044 0.739 -0.197 RESID 195 (G): 5.330 ----- ----- -0.749 ----- -0.202 RESID 196 (T): 4.809 -0.107 ----- 0.015 -0.400 0.398 RESID 197 (D): 0.345 -0.246 ----- 0.620 -0.730 0.313 RESID 198 (T): 5.200 0.256 ----- -1.362 2.159 0.323 RESID 199 (T): 4.405 -0.276 ----- -0.553 0.123 -0.158 RESID 200 (I): -1.220 -0.416 ----- -0.415 0.256 0.295 RESID 201 (T): 6.874 -0.525 ----- -0.326 -1.345 -0.161 RESID 202 (L): -0.857 -0.370 ----- -0.259 1.437 0.378 RESID 203 (N): -0.036 -0.209 ----- -1.211 -0.850 -0.979 RESID 204 (V): 0.808 0.183 ----- -0.590 -0.232 -0.203 RESID 205 (L): -2.878 0.090 ----- -0.134 1.811 -0.035 RESID 206 (A): -1.532 -0.206 ----- 0.981 -0.292 -0.073 RESID 207 (W): 0.500 -0.200 ----- -0.659 -0.910 -0.065 RESID 208 (L): ----- -0.121 ----- -0.021 -0.441 -0.216 RESID 209 (Y): -1.527 -0.135 ----- 2.739 1.298 -0.111 RESID 210 (A): 1.453 0.019 ----- 0.165 -0.299 0.324 RESID 211 (A): 2.079 -0.053 ----- 0.788 -0.129 0.770 RESID 212 (V): 0.630 -0.234 ----- 0.241 0.459 -0.193 RESID 213 (I): 5.727 -0.120 ----- 0.982 0.256 0.250 RESID 214 (N): 0.753 0.006 ----- -0.661 0.577 -0.405 RESID 215 (G): -0.075 ----- ----- 0.810 ----- -0.477 RESID 216 (D): 1.010 0.445 ----- -1.953 0.588 0.341 RESID 217 (R): -5.931 0.776 ----- -0.549 1.632 0.019 RESID 218 (W): -0.140 -0.159 ----- 0.431 0.117 -0.041 RESID 219 (F): ----- -0.632 ----- -1.425 -0.110 ----- RESID 220 (L): 2.272 -0.124 ----- 0.232 -1.217 -0.645 RESID 221 (N): 0.145 -0.080 ----- -0.184 0.392 -0.219 RESID 222 (R): -1.499 0.278 ----- -1.381 -0.815 -0.304 RESID 223 (F): 2.705 0.034 ----- -0.135 -1.493 -0.284 RESID 224 (T): 0.012 0.062 ----- -0.758 0.745 -0.282 RESID 225 (T): 1.943 0.317 ----- 0.020 -0.171 -0.023 RESID 226 (T): -4.505 0.301 ----- -1.853 1.702 0.111 RESID 227 (L): -1.078 -0.193 ----- 0.469 -0.619 0.470 RESID 228 (N): -1.875 0.026 ----- -0.346 0.353 0.102 RESID 229 (D): -1.422 -0.093 ----- 0.344 -0.285 -0.066 RESID 230 (F): -0.982 -0.292 ----- 0.978 -0.452 0.147 RESID 231 (N): 0.399 0.242 ----- -0.821 -0.684 0.181 RESID 232 (L): -0.634 0.061 ----- -0.022 0.293 -0.851 RESID 233 (V): 0.688 0.045 ----- -0.534 0.380 -1.009 RESID 234 (A): -0.106 -0.367 ----- 0.630 -1.066 0.420 RESID 235 (M): -3.870 0.232 ----- -0.149 0.391 -0.334 RESID 236 (K): 0.749 0.077 ----- -0.154 -0.563 -0.398 RESID 237 (Y): 0.008 -0.204 ----- 1.616 1.046 0.081 RESID 238 (N): -0.349 0.036 ----- 0.412 -0.947 0.106 RESID 239 (Y): 2.784 -0.278 ----- 0.143 -2.373 0.074 RESID 240 (E): 0.527 -0.107 ----- -0.481 0.949 -0.222 RESID 241 (P): ----- -0.171 ----- 0.294 -0.621 ----- RESID 242 (L): 3.614 0.479 ----- -0.428 -0.834 0.412 RESID 243 (T): 2.748 -0.111 ----- -0.669 -0.054 0.760 RESID 244 (Q): -1.426 -0.206 ----- -1.411 -0.520 0.079 RESID 245 (D): 0.680 -0.017 ----- 0.273 -0.446 -0.965 RESID 246 (H): 0.324 -0.142 ----- -0.412 2.731 -0.196 RESID 247 (V): -2.068 -0.198 ----- 0.624 -0.727 -0.886 RESID 248 (D): -0.317 0.033 ----- 0.081 -0.908 -0.132 RESID 249 (I): 6.138 -0.122 ----- 1.493 -0.150 0.677 RESID 250 (L): -0.681 -0.041 ----- -0.282 0.888 -0.505 RESID 251 (G): -0.315 ----- ----- 0.342 ----- -0.258 RESID 252 (P): ----- 1.063 ----- 0.910 1.477 ----- RESID 253 (L): 1.586 -0.022 ----- 0.553 -0.528 -0.127 RESID 254 (S): 2.253 -0.111 ----- -0.147 0.142 -0.040 RESID 255 (A): -0.354 -0.061 ----- 0.420 -0.167 0.786 RESID 256 (Q): -1.685 -0.123 ----- 0.566 0.050 -0.068 RESID 257 (T): -5.323 -0.139 ----- -0.092 2.419 -0.582 RESID 258 (G): 1.322 ----- ----- 0.358 ----- -0.044 RESID 259 (I): -3.910 0.178 ----- 0.118 2.552 -0.087 RESID 260 (A): -24.320 -0.105 ----- 0.128 -1.178 0.861 RESID 261 (V): 2.624 0.191 ----- 0.894 0.096 0.168 RESID 262 (L): -1.304 -0.167 ----- 0.825 -1.191 0.781 RESID 263 (D): 0.065 0.153 ----- -0.045 -1.659 -0.986 RESID 264 (M): 3.657 0.212 ----- -0.737 -0.730 -0.029 RESID 265 (C): -0.533 -0.146 ----- 0.626 -0.479 0.175 RESID 266 (A): 1.435 -0.142 ----- 0.204 -0.058 -0.053 RESID 267 (A): 0.189 -0.039 ----- -0.076 -0.440 -0.651 RESID 268 (L): -0.734 -0.065 ----- 0.089 -0.694 -0.169 RESID 269 (K): -0.661 -0.226 ----- -0.089 0.670 0.152 RESID 270 (E): -2.383 -0.078 ----- 0.213 -0.241 -0.590 RESID 271 (L): -0.666 -0.213 ----- 0.116 0.662 -0.508 RESID 272 (L): 0.814 -0.178 ----- -0.484 -0.680 0.113 RESID 273 (Q): -3.627 0.254 ----- 0.457 0.657 -0.730 RESID 274 (N): 0.673 0.003 ----- 0.800 -0.347 0.164 RESID 275 (G): 0.064 ----- ----- -0.624 ----- 0.013 RESID 276 (M): -2.727 -0.345 ----- 1.080 0.234 0.130 RESID 277 (N): -0.928 -0.064 ----- -0.005 1.261 0.392 RESID 278 (G): 2.693 ----- ----- 0.479 ----- 0.100 RESID 279 (R): -0.397 0.122 ----- -1.147 1.091 -0.327 RESID 280 (T): -6.938 0.305 ----- -2.637 3.028 -0.574 RESID 281 (I): -2.164 -0.312 ----- 0.580 0.169 0.070 RESID 282 (L): 9.351 -0.557 ----- 1.143 -1.781 2.428 RESID 283 (G): -4.066 ----- ----- 0.524 ----- 0.589 RESID 284 (S): 2.003 0.064 ----- 0.751 0.965 0.631 RESID 285 (T): -0.632 -0.043 ----- -1.506 0.389 0.107 RESID 286 (I): -0.068 -0.344 ----- 0.137 1.187 0.617 RESID 287 (L): 2.123 -0.385 ----- 0.466 -2.946 -0.140 RESID 288 (E): ----- -0.524 ----- 1.239 -2.947 ----- RESID 289 (D): 2.688 -0.086 ----- -1.313 2.177 -0.378 RESID 290 (E): -0.976 -0.135 ----- 0.155 0.744 -1.001 RESID 291 (F): 1.715 0.052 ----- 0.354 -1.508 1.191 RESID 292 (T): -2.946 -0.367 ----- 0.389 0.188 0.060 RESID 293 (P): ----- -0.520 ----- 1.194 -0.203 ----- RESID 294 (F): -3.634 -0.058 ----- 0.038 -0.350 -1.131 RESID 295 (D): 3.010 0.013 ----- 3.026 -0.019 0.241 RESID 296 (V): 5.251 0.002 ----- 2.854 2.043 0.003 RESID 297 (V): 6.335 -0.026 ----- 2.261 1.619 -0.218 RESID 298 (R): 1.573 0.146 ----- 1.342 2.054 -0.417 RESID 299 (Q): -0.643 -0.168 ----- 0.555 -0.916 -0.269 RESID 300 (C): -2.841 -0.391 ----- 2.209 0.032 -0.224 RESID 301 (S): 1.274 -0.272 ----- 2.151 -1.658 0.304 RESID 302 (G): 2.889 ----- ----- 0.233 ----- -0.229 RESID 303 (V): 3.850 0.407 ----- -0.810 2.139 0.267 RESID 304 (T): 7.467 0.247 ----- -2.161 1.329 0.411 RESID 305 (F): 3.414 0.228 ----- -1.967 0.905 0.438 DATA CS_STAT_INFO N RMS: 3.755 ppm Count: 112 Average Difference: -0.432 +/- 3.746 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 125 Average Difference: 0.021 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.056 ppm Count: 118 Average Difference: -0.046 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 1.216 ppm Count: 110 Average Difference: -0.041 +/- 1.221 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 113 Average Difference: 0.010 +/- 0.505 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 188 (R): N 121.886 121.886 125.044 -3.158 RESID 188 (R): HA 4.242 4.242 4.017 0.225 RESID 188 (R): CA 56.487 56.487 57.977 -1.490 RESID 188 (R): CB 30.857 30.857 29.493 1.364 RESID 188 (R): H 8.475 8.475 8.818 -0.343 RESID 189 (Q): N 121.336 121.336 117.405 3.931 RESID 189 (Q): HA 4.302 4.302 4.229 0.073 RESID 189 (Q): CA 56.366 56.366 57.734 -1.368 RESID 189 (Q): CB 29.254 29.254 29.124 0.130 RESID 189 (Q): H 8.553 8.553 8.400 0.153 RESID 190 (T): N 115.273 115.273 111.336 3.937 RESID 190 (T): HA 4.275 4.275 4.382 -0.107 RESID 190 (T): CA 62.066 62.066 61.863 0.203 RESID 190 (T): CB 69.894 69.894 70.272 -0.378 RESID 190 (T): H 8.123 8.123 7.792 0.331 RESID 191 (A): N 126.029 126.029 125.273 0.756 RESID 191 (A): HA 4.247 4.247 4.289 -0.042 RESID 191 (A): CA 52.537 52.537 52.839 -0.302 RESID 191 (A): CB 19.183 19.183 19.467 -0.284 RESID 191 (A): H 8.284 8.284 7.902 0.382 RESID 192 (Q): N 119.614 119.614 118.881 0.733 RESID 192 (Q): HA 4.217 4.217 4.432 -0.215 RESID 192 (Q): CA 55.685 55.685 55.415 0.270 RESID 192 (Q): CB 29.513 29.513 30.668 -1.155 RESID 192 (Q): H 8.287 8.287 8.442 -0.155 RESID 193 (A): N 125.571 125.571 123.344 2.227 RESID 193 (A): HA 4.246 4.246 4.500 -0.254 RESID 193 (A): CA 52.537 52.537 52.403 0.134 RESID 193 (A): CB 19.268 19.268 19.336 -0.068 RESID 193 (A): H 8.271 8.271 8.487 -0.216 RESID 194 (A): N 123.461 123.461 119.834 3.627 RESID 194 (A): HA 4.250 4.250 3.913 0.337 RESID 194 (A): CA 52.593 52.593 52.472 0.121 RESID 194 (A): CB 19.324 19.324 17.693 1.631 RESID 194 (A): H 8.275 8.275 8.308 -0.033 RESID 195 (G): N 108.312 108.312 105.546 2.766 RESID 195 (G): CA 45.219 45.219 46.215 -0.996 RESID 195 (G): H 8.328 8.328 8.376 -0.048 RESID 196 (T): N 112.710 112.710 112.602 0.108 RESID 196 (T): HA 4.334 4.334 4.222 0.112 RESID 196 (T): CA 61.471 61.471 63.193 -1.722 RESID 196 (T): CB 69.894 69.894 68.918 0.976 RESID 196 (T): H 7.998 7.998 7.707 0.291 RESID 197 (D): N 122.862 122.862 119.711 3.151 RESID 197 (D): HA 4.609 4.609 4.757 -0.148 RESID 197 (D): CA 54.262 54.262 54.581 -0.319 RESID 197 (D): CB 41.135 41.135 43.126 -1.991 RESID 197 (D): H 8.404 8.404 8.024 0.380 RESID 198 (T): N 114.709 114.709 112.934 1.775 RESID 198 (T): HA 4.400 4.400 4.902 -0.502 RESID 198 (T): CA 61.223 61.223 60.924 0.299 RESID 198 (T): CB 70.490 70.490 70.886 -0.396 RESID 198 (T): H 7.895 7.895 8.030 -0.135 RESID 199 (T): N 122.785 122.785 116.166 6.619 RESID 199 (T): HA 3.961 3.961 4.805 -0.844 RESID 199 (T): CA 63.286 63.286 61.584 1.702 RESID 199 (T): CB 68.958 68.958 70.417 -1.459 RESID 199 (T): H 8.354 8.354 7.919 0.435 RESID 200 (I): N 127.902 127.902 129.540 -1.638 RESID 200 (I): HA 3.807 3.807 4.324 -0.517 RESID 200 (I): CA 60.965 60.965 60.863 0.102 RESID 200 (I): CB 35.860 35.860 35.565 0.295 RESID 200 (I): H 9.362 9.362 9.264 0.098 RESID 201 (T): N 130.379 130.379 124.060 6.319 RESID 201 (T): HA 3.521 3.521 4.052 -0.531 RESID 201 (T): CA 66.637 66.637 67.192 -0.554 RESID 201 (T): CB 67.411 67.411 68.569 -1.158 RESID 201 (T): H 7.834 7.834 8.202 -0.368 RESID 202 (L): N 120.049 120.049 120.868 -0.819 RESID 202 (L): HA 3.715 3.715 4.076 -0.361 RESID 202 (L): CA 58.387 58.387 58.579 -0.192 RESID 202 (L): CB 43.148 43.148 41.326 1.822 RESID 202 (L): H 8.913 8.913 8.492 0.421 RESID 203 (N): N 117.390 117.390 117.422 -0.032 RESID 203 (N): HA 4.594 4.594 4.821 -0.227 RESID 203 (N): CA 54.520 54.520 55.789 -1.269 RESID 203 (N): CB 37.246 37.246 38.255 -1.009 RESID 203 (N): H 6.926 6.926 7.986 -1.060 RESID 204 (V): N 123.434 123.434 122.700 0.734 RESID 204 (V): HA 4.242 4.242 3.977 0.265 RESID 204 (V): CA 66.236 66.236 66.766 -0.530 RESID 204 (V): CB 31.605 31.605 31.850 -0.245 RESID 204 (V): H 7.660 7.660 7.916 -0.256 RESID 205 (L): N 117.301 117.301 120.095 -2.794 RESID 205 (L): HA 3.945 3.945 3.912 0.033 RESID 205 (L): CA 58.408 58.408 58.278 0.130 RESID 205 (L): CB 42.918 42.918 41.255 1.663 RESID 205 (L): H 8.573 8.573 8.619 -0.046 RESID 206 (A): N 120.290 120.290 122.085 -1.795 RESID 206 (A): HA 4.012 4.012 4.233 -0.221 RESID 206 (A): CA 56.195 56.195 55.444 0.751 RESID 206 (A): CB 17.911 17.911 18.366 -0.455 RESID 206 (A): H 8.188 8.188 8.295 -0.107 RESID 207 (W): N 121.219 121.219 120.777 0.442 RESID 207 (W): HA 4.110 4.110 4.324 -0.214 RESID 207 (W): CA 61.224 61.224 61.888 -0.664 RESID 207 (W): CB 28.712 28.712 29.709 -0.997 RESID 207 (W): H 8.406 8.406 8.459 -0.053 RESID 208 (L): HA 3.517 3.517 3.677 -0.160 RESID 208 (L): CA 57.897 57.897 57.741 0.156 RESID 208 (L): CB 40.880 40.880 40.472 0.408 RESID 208 (L): H 8.620 8.620 8.789 -0.169 RESID 209 (Y): N 117.656 117.656 119.154 -1.498 RESID 209 (Y): HA 3.956 3.956 4.069 -0.113 RESID 209 (Y): CA 64.704 64.704 62.220 2.484 RESID 209 (Y): CB 38.793 38.793 37.562 1.231 RESID 209 (Y): H 8.368 8.368 8.547 -0.179 RESID 210 (A): N 122.658 122.658 121.161 1.497 RESID 210 (A): HA 3.837 3.837 3.779 0.058 RESID 210 (A): CA 55.036 55.036 54.869 0.167 RESID 210 (A): CB 17.311 17.311 17.919 -0.608 RESID 210 (A): H 8.461 8.461 8.466 -0.005 RESID 211 (A): N 123.868 123.868 121.443 2.425 RESID 211 (A): HA 3.761 3.761 3.838 -0.077 RESID 211 (A): CA 55.551 55.551 54.664 0.887 RESID 211 (A): CB 17.992 17.992 18.246 -0.254 RESID 211 (A): H 8.564 8.564 7.837 0.727 RESID 212 (V): N 119.783 119.783 119.414 0.369 RESID 212 (V): HA 3.487 3.487 3.374 0.113 RESID 212 (V): CA 66.576 66.576 66.466 0.109 RESID 212 (V): CB 31.575 31.575 31.730 -0.155 RESID 212 (V): H 8.008 8.008 8.026 -0.018 RESID 213 (I): N 124.428 124.428 117.284 7.144 RESID 213 (I): HA 3.559 3.559 3.733 -0.174 RESID 213 (I): CA 65.526 65.526 64.292 1.234 RESID 213 (I): CB 37.902 37.902 37.880 0.022 RESID 213 (I): H 8.576 8.576 8.197 0.379 RESID 214 (N): N 116.563 116.563 116.011 0.552 RESID 214 (N): HA 4.565 4.565 4.627 -0.062 RESID 214 (N): CA 54.579 54.579 54.452 0.127 RESID 214 (N): CB 40.340 40.340 40.688 -0.347 RESID 214 (N): H 7.714 7.714 7.929 -0.215 RESID 215 (G): N 107.004 107.004 106.436 0.568 RESID 215 (G): CA 45.683 45.683 45.063 0.620 RESID 215 (G): H 7.861 7.861 8.465 -0.604 RESID 216 (D): N 125.780 125.780 123.300 2.480 RESID 216 (D): HA 5.019 5.019 4.568 0.451 RESID 216 (D): CA 53.643 53.643 53.888 -0.245 RESID 216 (D): CB 41.561 41.561 39.648 1.913 RESID 216 (D): H 8.560 8.560 8.254 0.306 RESID 217 (R): N 115.297 115.297 119.105 -3.808 RESID 217 (R): HA 3.711 3.711 2.816 0.895 RESID 217 (R): CA 54.520 54.520 56.953 -2.433 RESID 217 (R): CB 32.116 32.116 28.121 3.995 RESID 217 (R): H 7.984 7.984 7.533 0.451 RESID 218 (W): N 119.754 119.754 119.264 0.490 RESID 218 (W): HA 4.120 4.120 4.322 -0.202 RESID 218 (W): CA 58.387 58.387 58.067 0.320 RESID 218 (W): CB 28.372 28.372 28.167 0.205 RESID 218 (W): H 7.368 7.368 6.663 0.705 RESID 219 (F): HA 3.919 3.919 4.615 -0.696 RESID 219 (F): CA 55.315 55.315 57.168 -1.853 RESID 219 (F): CB 37.277 37.277 38.087 -0.810 RESID 220 (L): N 122.632 122.632 120.786 1.846 RESID 220 (L): HA 3.931 3.931 4.148 -0.217 RESID 220 (L): CA 55.315 55.315 55.405 -0.090 RESID 220 (L): CB 40.790 40.790 42.058 -1.268 RESID 220 (L): H 6.447 6.447 7.214 -0.767 RESID 221 (N): N 119.503 119.503 118.984 0.519 RESID 221 (N): HA 4.709 4.709 4.770 -0.061 RESID 221 (N): CA 52.026 52.026 51.990 0.036 RESID 221 (N): CB 40.598 40.598 39.378 1.220 RESID 221 (N): H 8.105 8.105 8.767 -0.662 RESID 222 (R): N 116.408 116.408 114.489 1.919 RESID 222 (R): HA 4.293 4.293 3.801 0.492 RESID 222 (R): CA 55.600 55.600 57.767 -2.167 RESID 222 (R): CB 28.997 28.997 27.554 1.443 RESID 222 (R): H 8.099 8.099 8.397 -0.298 RESID 223 (F): N 120.398 120.398 117.569 2.829 RESID 223 (F): HA 4.813 4.813 4.853 -0.040 RESID 223 (F): CA 56.081 56.081 54.983 1.098 RESID 223 (F): CB 40.085 40.085 41.572 -1.487 RESID 223 (F): H 7.842 7.842 7.422 0.420 RESID 224 (T): N 112.040 112.040 112.184 -0.144 RESID 224 (T): HA 4.653 4.653 4.609 0.044 RESID 224 (T): CA 60.708 60.708 61.630 -0.922 RESID 224 (T): CB 71.000 71.000 69.771 1.229 RESID 224 (T): H 8.231 8.231 8.417 -0.186 RESID 225 (T): N 116.627 116.627 114.044 2.583 RESID 225 (T): HA 4.925 4.925 4.616 0.309 RESID 225 (T): CA 59.677 59.677 60.242 -0.566 RESID 225 (T): CB 69.989 69.989 71.106 -1.117 RESID 225 (T): H 8.107 8.107 7.958 0.149 RESID 226 (T): N 111.263 111.263 116.359 -5.096 RESID 226 (T): HA 4.727 4.727 4.527 0.200 RESID 226 (T): CA 59.740 59.740 60.823 -1.083 RESID 226 (T): CB 72.052 72.052 70.427 1.625 RESID 226 (T): H 8.481 8.481 8.158 0.323 RESID 227 (L): N 123.989 123.989 124.198 -0.209 RESID 227 (L): HA 3.986 3.986 4.184 -0.198 RESID 227 (L): CA 58.903 58.903 58.175 0.728 RESID 227 (L): CB 41.561 41.561 41.904 -0.343 RESID 227 (L): H 9.259 9.259 8.815 0.444 RESID 228 (N): N 115.183 115.183 117.116 -1.933 RESID 228 (N): HA 4.435 4.435 4.425 0.010 RESID 228 (N): CA 56.961 56.961 57.327 -0.366 RESID 228 (N): CB 38.497 38.497 38.154 0.343 RESID 228 (N): H 8.598 8.598 8.495 0.103 RESID 229 (D): N 118.746 118.746 119.965 -1.219 RESID 229 (D): HA 4.367 4.367 4.445 -0.078 RESID 229 (D): CA 57.387 57.387 57.072 0.315 RESID 229 (D): CB 40.625 40.625 40.972 -0.347 RESID 229 (D): H 7.847 7.847 7.865 -0.018 RESID 230 (F): N 120.193 120.193 121.131 -0.938 RESID 230 (F): HA 3.808 3.808 4.145 -0.337 RESID 230 (F): CA 62.747 62.747 61.461 1.286 RESID 230 (F): CB 38.753 38.753 39.336 -0.583 RESID 230 (F): H 8.547 8.547 8.359 0.188 RESID 231 (N): N 118.852 118.852 118.243 0.609 RESID 231 (N): HA 4.472 4.472 4.207 0.265 RESID 231 (N): CA 55.344 55.344 56.195 -0.851 RESID 231 (N): CB 37.391 37.391 38.237 -0.846 RESID 231 (N): H 8.727 8.727 8.527 0.200 RESID 232 (L): N 120.221 120.221 118.006 2.215 RESID 232 (L): HA 4.065 4.065 4.194 -0.129 RESID 232 (L): CA 58.152 58.152 58.728 -0.576 RESID 232 (L): CB 42.071 42.071 41.294 0.777 RESID 232 (L): H 7.516 7.516 8.218 -0.702 RESID 233 (V): N 119.649 119.649 120.119 -0.470 RESID 233 (V): HA 3.604 3.604 3.589 0.015 RESID 233 (V): CA 65.864 65.864 65.615 0.249 RESID 233 (V): CB 31.575 31.575 30.688 0.887 RESID 233 (V): H 6.987 6.987 7.201 -0.214 RESID 234 (A): N 122.056 122.056 122.602 -0.546 RESID 234 (A): HA 3.451 3.451 3.799 -0.348 RESID 234 (A): CA 55.741 55.741 55.127 0.614 RESID 234 (A): CB 16.971 16.971 18.123 -1.152 RESID 234 (A): H 8.480 8.480 8.142 0.338 RESID 235 (M): N 114.180 114.180 117.576 -3.396 RESID 235 (M): HA 4.272 4.272 4.190 0.082 RESID 235 (M): CA 59.003 59.003 58.804 0.199 RESID 235 (M): CB 32.967 32.967 32.507 0.460 RESID 235 (M): H 7.950 7.950 8.374 -0.424 RESID 236 (K): N 120.217 120.217 120.457 -0.240 RESID 236 (K): HA 3.945 3.945 3.834 0.111 RESID 236 (K): CA 58.378 58.378 58.666 -0.288 RESID 236 (K): CB 31.833 31.833 32.240 -0.407 RESID 236 (K): H 7.378 7.378 7.969 -0.591 RESID 237 (Y): N 115.853 115.853 114.832 1.021 RESID 237 (Y): HA 4.462 4.462 4.651 -0.189 RESID 237 (Y): CA 58.293 58.293 56.936 1.357 RESID 237 (Y): CB 38.668 38.668 37.684 0.984 RESID 237 (Y): H 7.392 7.392 7.300 0.092 RESID 238 (N): N 115.965 115.965 115.129 0.836 RESID 238 (N): HA 4.403 4.403 4.337 0.066 RESID 238 (N): CA 54.834 54.834 54.587 0.246 RESID 238 (N): CB 36.881 36.881 37.787 -0.906 RESID 238 (N): H 7.914 7.914 7.718 0.196 RESID 239 (Y): N 120.379 120.379 118.267 2.112 RESID 239 (Y): HA 4.675 4.675 4.489 0.186 RESID 239 (Y): CA 57.387 57.387 58.759 -1.372 RESID 239 (Y): CB 37.788 37.788 38.353 -0.565 RESID 239 (Y): H 8.341 8.341 8.125 0.216 RESID 240 (E): N 122.559 122.559 123.730 -1.171 RESID 240 (E): HA 4.317 4.317 4.281 0.036 RESID 240 (E): CA 54.579 54.579 56.081 -1.502 RESID 240 (E): CB 30.802 30.802 29.629 1.173 RESID 240 (E): H 8.114 8.114 8.618 -0.504 RESID 241 (P): HA 4.314 4.314 4.404 -0.090 RESID 241 (P): CA 62.973 62.973 62.770 0.203 RESID 241 (P): CB 31.917 31.917 32.470 -0.553 RESID 242 (L): N 124.468 124.468 120.758 3.710 RESID 242 (L): HA 5.200 5.200 4.670 0.530 RESID 242 (L): CA 53.747 53.747 53.923 -0.176 RESID 242 (L): CB 45.560 45.560 46.368 -0.808 RESID 242 (L): H 9.650 9.650 9.242 0.408 RESID 243 (T): N 116.700 116.700 113.263 3.437 RESID 243 (T): HA 4.664 4.664 4.840 -0.176 RESID 243 (T): CA 59.429 59.429 59.814 -0.385 RESID 243 (T): CB 71.851 71.851 71.769 0.082 RESID 243 (T): H 9.279 9.279 8.480 0.799 RESID 244 (Q): N 119.764 119.764 121.453 -1.689 RESID 244 (Q): HA 3.827 3.827 4.030 -0.203 RESID 244 (Q): CA 58.130 58.130 59.363 -1.233 RESID 244 (Q): CB 27.777 27.777 28.171 -0.394 RESID 244 (Q): H 8.959 8.959 8.918 0.041 RESID 245 (D): N 117.059 117.059 116.132 0.927 RESID 245 (D): HA 4.325 4.325 4.321 0.004 RESID 245 (D): CA 57.301 57.301 57.175 0.126 RESID 245 (D): CB 40.029 40.029 40.435 -0.406 RESID 245 (D): H 7.838 7.838 8.737 -0.899 RESID 246 (H): N 119.076 119.076 118.734 0.342 RESID 246 (H): HA 4.296 4.296 4.392 -0.096 RESID 246 (H): CA 58.645 58.645 59.268 -0.623 RESID 246 (H): CB 32.864 32.864 30.104 2.760 RESID 246 (H): H 7.333 7.333 7.464 -0.131 RESID 247 (V): N 118.215 118.215 120.487 -2.272 RESID 247 (V): HA 3.400 3.400 3.559 -0.159 RESID 247 (V): CA 67.257 67.257 66.749 0.508 RESID 247 (V): CB 31.010 31.010 31.634 -0.624 RESID 247 (V): H 7.565 7.565 8.508 -0.943 RESID 248 (D): N 119.651 119.651 119.479 0.172 RESID 248 (D): HA 4.358 4.358 4.380 -0.022 RESID 248 (D): CA 57.557 57.557 57.576 -0.019 RESID 248 (D): CB 40.027 40.027 40.606 -0.579 RESID 248 (D): H 8.142 8.142 8.432 -0.290 RESID 249 (I): N 123.545 123.545 118.606 4.939 RESID 249 (I): HA 3.756 3.756 3.844 -0.088 RESID 249 (I): CA 64.832 64.832 63.464 1.368 RESID 249 (I): CB 37.817 37.817 37.718 0.099 RESID 249 (I): H 8.017 8.017 7.364 0.653 RESID 250 (L): N 117.125 117.125 117.976 -0.851 RESID 250 (L): HA 4.094 4.094 4.205 -0.111 RESID 250 (L): CA 55.004 55.004 55.253 -0.249 RESID 250 (L): CB 42.662 42.662 41.648 1.014 RESID 250 (L): H 7.217 7.217 7.699 -0.482 RESID 251 (G): N 108.388 108.388 109.184 -0.796 RESID 251 (G): CA 48.708 48.708 48.591 0.117 RESID 251 (G): H 7.794 7.794 8.225 -0.431 RESID 252 (P): HA 4.243 4.243 4.329 -0.086 RESID 252 (P): CA 66.036 66.036 64.411 1.625 RESID 252 (P): CB 32.172 32.172 31.335 0.837 RESID 253 (L): N 117.852 117.852 115.637 2.215 RESID 253 (L): HA 3.866 3.866 4.496 -0.630 RESID 253 (L): CA 57.301 57.301 55.279 2.022 RESID 253 (L): CB 40.539 40.539 43.152 -2.613 RESID 253 (L): H 7.344 7.344 7.612 -0.268 RESID 254 (S): N 117.191 117.191 116.880 0.311 RESID 254 (S): HA 4.154 4.154 4.260 -0.106 RESID 254 (S): CA 60.705 60.705 61.275 -0.570 RESID 254 (S): CB 63.286 63.286 63.164 0.122 RESID 254 (S): H 7.883 7.883 8.111 -0.229 RESID 255 (A): N 123.895 123.895 122.094 1.801 RESID 255 (A): HA 4.078 4.078 4.134 -0.056 RESID 255 (A): CA 54.749 54.749 54.234 0.515 RESID 255 (A): CB 17.992 17.992 18.355 -0.363 RESID 255 (A): H 8.592 8.592 7.816 0.776 RESID 256 (Q): N 116.528 116.528 113.902 2.626 RESID 256 (Q): HA 4.011 4.011 4.382 -0.371 RESID 256 (Q): CA 58.634 58.634 56.133 2.501 RESID 256 (Q): CB 28.939 28.939 30.025 -1.086 RESID 256 (Q): H 7.744 7.744 7.433 0.311 RESID 257 (T): N 103.056 103.056 108.988 -5.932 RESID 257 (T): HA 4.277 4.277 4.540 -0.263 RESID 257 (T): CA 62.236 62.236 61.775 0.461 RESID 257 (T): CB 72.277 72.277 72.149 0.128 RESID 257 (T): H 7.401 7.401 7.714 -0.313 RESID 258 (G): N 111.697 111.697 111.272 0.425 RESID 258 (G): CA 45.900 45.900 45.582 0.318 RESID 258 (G): H 8.113 8.113 8.418 -0.305 RESID 259 (I): N 120.078 120.078 124.329 -4.251 RESID 259 (I): HA 4.451 4.451 4.208 0.243 RESID 259 (I): CA 58.903 58.903 59.239 -0.336 RESID 259 (I): CB 38.497 38.497 36.086 2.412 RESID 259 (I): H 7.598 7.598 7.525 0.073 RESID 260 (A): N 107.454 107.454 131.695 -24.241 RESID 260 (A): HA 4.178 4.178 4.318 -0.140 RESID 260 (A): CA 52.622 52.622 52.478 0.144 RESID 260 (A): CB 18.417 18.417 19.564 -1.147 RESID 260 (A): H 9.477 9.477 8.470 1.007 RESID 261 (V): N 124.569 124.569 121.946 2.623 RESID 261 (V): HA 4.095 4.095 3.897 0.198 RESID 261 (V): CA 66.637 66.637 65.442 1.195 RESID 261 (V): CB 31.575 31.575 31.639 -0.063 RESID 261 (V): H 8.927 8.927 8.746 0.181 RESID 262 (L): N 117.285 117.285 118.549 -1.264 RESID 262 (L): HA 3.827 3.827 3.963 -0.136 RESID 262 (L): CA 58.067 58.067 57.406 0.662 RESID 262 (L): CB 39.774 39.774 40.891 -1.117 RESID 262 (L): H 8.949 8.949 8.146 0.803 RESID 263 (D): N 120.854 120.854 120.781 0.073 RESID 263 (D): HA 4.639 4.639 4.636 0.003 RESID 263 (D): CA 57.131 57.131 57.172 -0.041 RESID 263 (D): CB 39.178 39.178 40.868 -1.690 RESID 263 (D): H 7.011 7.011 7.898 -0.887 RESID 264 (M): N 124.661 124.661 120.899 3.762 RESID 264 (M): HA 4.343 4.343 4.117 0.226 RESID 264 (M): CA 57.131 57.131 57.805 -0.674 RESID 264 (M): CB 31.172 31.172 31.869 -0.697 RESID 264 (M): H 8.025 8.025 8.151 -0.126 RESID 265 (C): N 117.740 117.740 118.320 -0.580 RESID 265 (C): HA 3.534 3.534 3.666 -0.132 RESID 265 (C): CA 64.317 64.317 63.712 0.605 RESID 265 (C): CB 25.564 25.564 25.995 -0.431 RESID 265 (C): H 8.703 8.703 8.546 0.157 RESID 266 (A): N 123.346 123.346 121.582 1.764 RESID 266 (A): HA 3.884 3.884 4.018 -0.134 RESID 266 (A): CA 55.174 55.174 55.017 0.156 RESID 266 (A): CB 17.911 17.911 18.011 -0.100 RESID 266 (A): H 7.745 7.745 7.832 -0.087 RESID 267 (A): N 122.668 122.668 122.422 0.246 RESID 267 (A): HA 4.236 4.236 4.242 -0.006 RESID 267 (A): CA 54.778 54.778 54.732 0.046 RESID 267 (A): CB 18.247 18.247 18.695 -0.448 RESID 267 (A): H 7.513 7.513 8.101 -0.588 RESID 268 (L): N 119.844 119.844 120.842 -0.998 RESID 268 (L): HA 3.924 3.924 3.878 0.046 RESID 268 (L): CA 57.613 57.613 58.201 -0.588 RESID 268 (L): CB 40.681 40.681 41.983 -1.302 RESID 268 (L): H 8.304 8.304 8.561 -0.257 RESID 269 (K): N 119.140 119.140 119.320 -0.180 RESID 269 (K): HA 3.629 3.629 3.891 -0.262 RESID 269 (K): CA 60.279 60.279 60.264 0.015 RESID 269 (K): CB 33.052 33.052 32.449 0.603 RESID 269 (K): H 8.881 8.881 8.708 0.173 RESID 270 (E): N 116.647 116.647 120.189 -3.542 RESID 270 (E): HA 4.085 4.085 4.134 -0.049 RESID 270 (E): CA 58.903 58.903 59.221 -0.318 RESID 270 (E): CB 29.223 29.223 29.390 -0.167 RESID 270 (E): H 7.107 7.107 7.851 -0.744 RESID 271 (L): N 120.657 120.657 120.250 0.407 RESID 271 (L): HA 3.992 3.992 4.094 -0.102 RESID 271 (L): CA 57.872 57.872 57.869 0.003 RESID 271 (L): CB 42.326 42.326 41.889 0.437 RESID 271 (L): H 7.757 7.757 8.335 -0.578 RESID 272 (L): N 119.651 119.651 119.531 0.120 RESID 272 (L): HA 3.535 3.535 3.592 -0.057 RESID 272 (L): CA 57.356 57.356 57.249 0.106 RESID 272 (L): CB 40.880 40.880 41.464 -0.584 RESID 272 (L): H 8.336 8.336 8.408 -0.072 RESID 273 (Q): N 113.087 113.087 116.651 -3.564 RESID 273 (Q): HA 4.099 4.099 4.111 -0.012 RESID 273 (Q): CA 58.387 58.387 58.056 0.331 RESID 273 (Q): CB 30.159 30.159 29.702 0.457 RESID 273 (Q): H 7.422 7.422 8.066 -0.644 RESID 274 (N): N 113.925 113.925 113.564 0.361 RESID 274 (N): HA 4.921 4.921 4.948 -0.027 RESID 274 (N): CA 53.747 53.747 52.989 0.758 RESID 274 (N): CB 40.625 40.625 40.948 -0.323 RESID 274 (N): H 8.388 8.388 8.405 -0.017 RESID 275 (G): N 109.040 109.040 109.421 -0.381 RESID 275 (G): CA 44.709 44.709 45.462 -0.753 RESID 275 (G): H 7.698 7.698 7.958 -0.260 RESID 276 (M): N 115.183 115.183 116.398 -1.215 RESID 276 (M): HA 4.434 4.434 4.609 -0.175 RESID 276 (M): CA 56.791 56.791 54.590 2.201 RESID 276 (M): CB 33.637 33.637 33.211 0.426 RESID 276 (M): H 8.599 8.599 8.369 0.230 RESID 277 (N): N 118.020 118.020 121.560 -3.540 RESID 277 (N): HA 4.301 4.301 4.444 -0.143 RESID 277 (N): CA 53.983 53.983 54.862 -0.879 RESID 277 (N): CB 37.987 37.987 38.392 -0.404 RESID 277 (N): H 9.033 9.033 8.297 0.736 RESID 278 (G): N 104.906 104.906 111.046 -6.140 RESID 278 (G): CA 45.645 45.645 45.083 0.562 RESID 278 (G): H 8.538 8.538 8.703 -0.165 RESID 279 (R): N 120.056 120.056 119.320 0.736 RESID 279 (R): HA 4.237 4.237 4.643 -0.406 RESID 279 (R): CA 55.344 55.344 54.310 1.034 RESID 279 (R): CB 31.491 31.491 33.252 -1.761 RESID 279 (R): H 7.257 7.257 7.724 -0.467 RESID 280 (T): N 106.223 106.223 111.932 -5.709 RESID 280 (T): HA 5.028 5.028 5.372 -0.344 RESID 280 (T): CA 59.684 59.684 60.994 -1.310 RESID 280 (T): CB 72.787 72.787 71.887 0.900 RESID 280 (T): H 7.726 7.726 8.313 -0.587 RESID 281 (I): N 121.214 121.214 120.628 0.586 RESID 281 (I): HA 4.301 4.301 4.630 -0.329 RESID 281 (I): CA 62.066 62.066 60.923 1.143 RESID 281 (I): CB 40.539 40.539 41.494 -0.955 RESID 281 (I): H 8.761 8.761 9.004 -0.243 RESID 282 (L): N 128.347 128.347 125.948 2.399 RESID 282 (L): HA 3.850 3.850 3.872 -0.022 RESID 282 (L): CA 55.344 55.344 55.709 -0.365 RESID 282 (L): CB 40.539 40.539 39.587 0.952 RESID 282 (L): H 9.905 9.905 9.379 0.526 RESID 283 (G): N 103.322 103.322 103.433 -0.111 RESID 283 (G): CA 45.645 45.645 44.746 0.899 RESID 283 (G): H 8.937 8.937 8.434 0.503 RESID 284 (S): N 116.619 116.619 115.623 0.996 RESID 284 (S): HA 4.950 4.950 4.995 -0.045 RESID 284 (S): CA 56.961 56.961 55.946 1.015 RESID 284 (S): CB 65.044 65.044 64.734 0.310 RESID 284 (S): H 8.612 8.612 8.085 0.527 RESID 285 (T): N 114.513 114.513 117.560 -3.047 RESID 285 (T): HA 4.598 4.598 4.586 0.012 RESID 285 (T): CA 61.739 61.739 62.910 -1.171 RESID 285 (T): CB 69.214 69.214 68.789 0.425 RESID 285 (T): H 8.601 8.601 8.737 -0.136 RESID 286 (I): N 117.511 117.511 114.932 2.579 RESID 286 (I): HA 4.496 4.496 4.694 -0.198 RESID 286 (I): CA 59.173 59.173 59.158 0.015 RESID 286 (I): CB 41.887 41.887 40.575 1.312 RESID 286 (I): H 7.931 7.931 7.453 0.478 RESID 287 (L): N 121.101 121.101 116.446 4.655 RESID 287 (L): HA 4.157 4.157 4.436 -0.279 RESID 287 (L): CA 54.520 54.520 53.324 1.196 RESID 287 (L): CB 40.083 40.083 44.410 -4.327 RESID 287 (L): H 8.025 8.025 8.143 -0.118 RESID 288 (E): HA 3.720 3.720 4.259 -0.539 RESID 288 (E): CA 55.770 55.770 54.422 1.347 RESID 288 (E): CB 29.904 29.904 33.007 -3.103 RESID 289 (D): N 121.287 121.287 118.577 2.710 RESID 289 (D): HA 4.513 4.513 4.695 -0.182 RESID 289 (D): CA 52.281 52.281 53.625 -1.344 RESID 289 (D): CB 42.922 42.922 41.259 1.663 RESID 289 (D): H 8.014 8.014 8.496 -0.482 RESID 290 (E): N 118.245 118.245 120.180 -1.935 RESID 290 (E): HA 3.904 3.904 4.011 -0.107 RESID 290 (E): CA 57.614 57.614 58.065 -0.451 RESID 290 (E): CB 30.499 30.499 29.749 0.750 RESID 290 (E): H 7.432 7.432 8.521 -1.089 RESID 291 (F): N 120.606 120.606 118.729 1.877 RESID 291 (F): HA 4.838 4.838 4.731 0.107 RESID 291 (F): CA 56.536 56.536 57.124 -0.589 RESID 291 (F): CB 39.774 39.774 38.973 0.801 RESID 291 (F): H 8.835 8.835 7.859 0.976 RESID 292 (T): N 111.349 111.349 118.932 -7.583 RESID 292 (T): HA 4.670 4.670 4.817 -0.147 RESID 292 (T): CA 59.344 59.344 60.194 -0.850 RESID 292 (T): CB 69.299 69.299 70.185 -0.886 RESID 292 (T): H 8.757 8.757 8.548 0.209 RESID 293 (P): HA 3.988 3.988 4.497 -0.509 RESID 293 (P): CA 65.606 65.606 64.661 0.945 RESID 293 (P): CB 31.321 31.321 31.414 -0.093 RESID 294 (F): N 114.627 114.627 119.811 -5.184 RESID 294 (F): HA 4.201 4.201 4.347 -0.146 RESID 294 (F): CA 59.676 59.676 60.299 -0.623 RESID 294 (F): CB 38.582 38.582 39.117 -0.535 RESID 294 (F): H 7.310 7.310 8.167 -0.857 RESID 295 (D): N 120.210 120.210 119.271 0.939 RESID 295 (D): HA 4.404 4.404 4.441 -0.037 RESID 295 (D): CA 57.098 57.098 56.043 1.055 RESID 295 (D): CB 41.475 41.475 41.691 -0.216 RESID 295 (D): H 7.837 7.837 7.664 0.173 RESID 296 (V): N 119.070 119.070 119.070 0.000 RESID 296 (V): HA 3.602 3.602 3.652 -0.050 RESID 296 (V): CA 66.491 66.491 62.384 4.107 RESID 296 (V): CB 31.605 31.605 30.062 1.543 RESID 296 (V): H 7.945 7.945 7.836 0.109 RESID 297 (V): N 119.540 119.540 114.883 4.657 RESID 297 (V): HA 3.601 3.601 3.810 -0.209 RESID 297 (V): CA 66.379 66.379 64.222 2.156 RESID 297 (V): CB 31.605 31.605 31.909 -0.304 RESID 297 (V): H 8.109 8.109 8.365 -0.256 RESID 298 (R): N 119.680 119.680 118.321 1.359 RESID 298 (R): HA 4.010 4.010 4.571 -0.561 RESID 298 (R): CA 58.634 58.634 54.660 3.974 RESID 298 (R): CB 30.028 30.028 32.422 -2.394 RESID 298 (R): H 7.710 7.710 7.403 0.307 RESID 299 (Q): N 117.786 117.786 122.301 -4.515 RESID 299 (Q): HA 4.158 4.158 3.919 0.239 RESID 299 (Q): CA 57.557 57.557 58.753 -1.196 RESID 299 (Q): CB 29.308 29.308 28.528 0.780 RESID 299 (Q): H 8.033 8.033 8.952 -0.919 RESID 300 (C): N 115.786 115.786 117.948 -2.162 RESID 300 (C): HA 4.470 4.470 4.205 0.265 RESID 300 (C): CA 59.934 59.934 61.038 -1.104 RESID 300 (C): CB 28.293 28.293 26.328 1.965 RESID 300 (C): H 8.071 8.071 8.361 -0.290 RESID 301 (S): N 116.258 116.258 112.912 3.346 RESID 301 (S): HA 4.407 4.407 4.629 -0.222 RESID 301 (S): CA 59.485 59.485 58.642 0.843 RESID 301 (S): CB 63.286 63.286 64.946 -1.660 RESID 301 (S): H 7.883 7.883 7.603 0.280 RESID 302 (G): N 110.709 110.709 108.821 1.888 RESID 302 (G): CA 45.239 45.239 45.247 -0.008 RESID 302 (G): H 8.355 8.355 7.968 0.387 RESID 303 (V): N 119.189 119.189 116.430 2.759 RESID 303 (V): HA 4.057 4.057 3.913 0.144 RESID 303 (V): CA 62.236 62.236 64.577 -2.341 RESID 303 (V): CB 32.626 32.626 31.102 1.524 RESID 303 (V): H 7.710 7.710 7.456 0.254 RESID 304 (T): N 118.009 118.009 110.602 7.407 RESID 304 (T): HA 4.279 4.279 4.193 0.086 RESID 304 (T): CA 61.556 61.556 63.362 -1.806 RESID 304 (T): CB 69.894 69.894 69.129 0.765 RESID 304 (T): H 8.109 8.109 7.763 0.346 RESID 305 (F): N 123.287 123.287 117.389 5.898 RESID 305 (F): HA 4.605 4.605 4.918 -0.313 RESID 305 (F): CA 57.727 57.727 56.779 0.948 RESID 305 (F): CB 39.859 39.859 39.719 0.140 RESID 305 (F): H 8.298 8.298 7.612 0.686 N HA C CA CB H RESID 189 (Q): 3.931 0.073 ----- -1.368 0.130 0.153 RESID 190 (T): 3.937 -0.107 ----- 0.203 -0.378 0.331 RESID 191 (A): 0.756 -0.042 ----- -0.302 -0.284 0.382 RESID 192 (Q): 0.733 -0.215 ----- 0.270 -1.155 -0.155 RESID 193 (A): 2.227 -0.254 ----- 0.134 -0.068 -0.216 RESID 194 (A): 3.627 0.337 ----- 0.121 1.631 -0.033 RESID 195 (G): 2.766 ----- ----- -0.996 ----- -0.048 RESID 196 (T): 0.108 0.112 ----- -1.722 0.976 0.291 RESID 197 (D): 3.151 -0.148 ----- -0.319 -1.991 0.380 RESID 198 (T): 1.775 -0.502 ----- 0.299 -0.396 -0.135 RESID 199 (T): 6.619 -0.844 ----- 1.702 -1.459 0.435 RESID 200 (I): -1.638 -0.517 ----- 0.102 0.295 0.098 RESID 201 (T): 6.319 -0.531 ----- -0.554 -1.158 -0.368 RESID 202 (L): -0.819 -0.361 ----- -0.192 1.822 0.421 RESID 203 (N): -0.032 -0.227 ----- -1.269 -1.009 -1.060 RESID 204 (V): 0.734 0.265 ----- -0.530 -0.245 -0.256 RESID 205 (L): -2.794 0.033 ----- 0.130 1.663 -0.046 RESID 206 (A): -1.795 -0.221 ----- 0.751 -0.455 -0.107 RESID 207 (W): 0.442 -0.214 ----- -0.664 -0.997 -0.053 RESID 208 (L): ----- -0.160 ----- 0.156 0.408 -0.169 RESID 209 (Y): -1.498 -0.113 ----- 2.484 1.231 -0.179 RESID 210 (A): 1.497 0.058 ----- 0.167 -0.608 -0.005 RESID 211 (A): 2.425 -0.077 ----- 0.887 -0.254 0.727 RESID 212 (V): 0.369 0.113 ----- 0.109 -0.155 -0.018 RESID 213 (I): 7.144 -0.174 ----- 1.234 0.022 0.379 RESID 214 (N): 0.552 -0.062 ----- 0.127 -0.347 -0.215 RESID 215 (G): 0.568 ----- ----- 0.620 ----- -0.604 RESID 216 (D): 2.480 0.451 ----- -0.245 1.913 0.306 RESID 217 (R): -3.808 0.895 ----- -2.433 3.995 0.451 RESID 218 (W): 0.490 -0.202 ----- 0.320 0.205 0.705 RESID 219 (F): ----- -0.696 ----- -1.853 -0.810 ----- RESID 220 (L): 1.846 -0.217 ----- -0.090 -1.268 -0.767 RESID 221 (N): 0.519 -0.061 ----- 0.036 1.220 -0.662 RESID 222 (R): 1.919 0.492 ----- -2.167 1.443 -0.298 RESID 223 (F): 2.829 -0.040 ----- 1.098 -1.487 0.420 RESID 224 (T): -0.144 0.044 ----- -0.922 1.229 -0.186 RESID 225 (T): 2.583 0.309 ----- -0.566 -1.117 0.149 RESID 226 (T): -5.096 0.200 ----- -1.083 1.625 0.323 RESID 227 (L): -0.209 -0.198 ----- 0.728 -0.343 0.444 RESID 228 (N): -1.933 0.010 ----- -0.366 0.343 0.103 RESID 229 (D): -1.219 -0.078 ----- 0.315 -0.347 -0.018 RESID 230 (F): -0.938 -0.337 ----- 1.286 -0.583 0.188 RESID 231 (N): 0.609 0.265 ----- -0.851 -0.846 0.200 RESID 232 (L): 2.215 -0.129 ----- -0.576 0.777 -0.702 RESID 233 (V): -0.470 0.015 ----- 0.249 0.887 -0.214 RESID 234 (A): -0.546 -0.348 ----- 0.614 -1.152 0.338 RESID 235 (M): -3.396 0.082 ----- 0.199 0.460 -0.424 RESID 236 (K): -0.240 0.111 ----- -0.288 -0.407 -0.591 RESID 237 (Y): 1.021 -0.189 ----- 1.357 0.984 0.092 RESID 238 (N): 0.836 0.066 ----- 0.246 -0.906 0.196 RESID 239 (Y): 2.112 0.186 ----- -1.372 -0.565 0.216 RESID 240 (E): -1.171 0.036 ----- -1.502 1.173 -0.504 RESID 241 (P): ----- -0.090 ----- 0.203 -0.553 ----- RESID 242 (L): 3.710 0.530 ----- -0.176 -0.808 0.408 RESID 243 (T): 3.437 -0.176 ----- -0.385 0.082 0.799 RESID 244 (Q): -1.689 -0.203 ----- -1.233 -0.394 0.041 RESID 245 (D): 0.927 0.004 ----- 0.126 -0.406 -0.899 RESID 246 (H): 0.342 -0.096 ----- -0.623 2.760 -0.131 RESID 247 (V): -2.272 -0.159 ----- 0.508 -0.624 -0.943 RESID 248 (D): 0.172 -0.022 ----- -0.019 -0.579 -0.290 RESID 249 (I): 4.939 -0.088 ----- 1.368 0.099 0.653 RESID 250 (L): -0.851 -0.111 ----- -0.249 1.014 -0.482 RESID 251 (G): -0.796 ----- ----- 0.117 ----- -0.431 RESID 252 (P): ----- -0.086 ----- 1.625 0.837 ----- RESID 253 (L): 2.215 -0.630 ----- 2.022 -2.613 -0.268 RESID 254 (S): 0.311 -0.106 ----- -0.570 0.122 -0.229 RESID 255 (A): 1.801 -0.056 ----- 0.515 -0.363 0.776 RESID 256 (Q): 2.626 -0.371 ----- 2.501 -1.086 0.311 RESID 257 (T): -5.932 -0.263 ----- 0.461 0.128 -0.313 RESID 258 (G): 0.425 ----- ----- 0.318 ----- -0.305 RESID 259 (I): -4.251 0.243 ----- -0.336 2.412 0.073 RESID 260 (A): -24.241 -0.140 ----- 0.144 -1.147 1.007 RESID 261 (V): 2.623 0.198 ----- 1.195 -0.063 0.181 RESID 262 (L): -1.264 -0.136 ----- 0.662 -1.117 0.803 RESID 263 (D): 0.073 0.003 ----- -0.041 -1.690 -0.887 RESID 264 (M): 3.762 0.226 ----- -0.674 -0.697 -0.126 RESID 265 (C): -0.580 -0.132 ----- 0.605 -0.431 0.157 RESID 266 (A): 1.764 -0.134 ----- 0.156 -0.100 -0.087 RESID 267 (A): 0.246 -0.006 ----- 0.046 -0.448 -0.588 RESID 268 (L): -0.998 0.046 ----- -0.588 -1.302 -0.257 RESID 269 (K): -0.180 -0.262 ----- 0.015 0.603 0.173 RESID 270 (E): -3.542 -0.049 ----- -0.318 -0.167 -0.744 RESID 271 (L): 0.407 -0.102 ----- 0.003 0.437 -0.578 RESID 272 (L): 0.120 -0.057 ----- 0.106 -0.584 -0.072 RESID 273 (Q): -3.564 -0.012 ----- 0.331 0.457 -0.644 RESID 274 (N): 0.361 -0.027 ----- 0.758 -0.323 -0.017 RESID 275 (G): -0.381 ----- ----- -0.753 ----- -0.260 RESID 276 (M): -1.215 -0.175 ----- 2.201 0.426 0.230 RESID 277 (N): -3.540 -0.143 ----- -0.879 -0.404 0.736 RESID 278 (G): -6.140 ----- ----- 0.562 ----- -0.165 RESID 279 (R): 0.736 -0.406 ----- 1.034 -1.761 -0.467 RESID 280 (T): -5.709 -0.344 ----- -1.310 0.900 -0.587 RESID 281 (I): 0.586 -0.329 ----- 1.143 -0.955 -0.243 RESID 282 (L): 2.399 -0.022 ----- -0.365 0.952 0.526 RESID 283 (G): -0.111 ----- ----- 0.899 ----- 0.503 RESID 284 (S): 0.996 -0.045 ----- 1.015 0.310 0.527 RESID 285 (T): -3.047 0.012 ----- -1.171 0.425 -0.136 RESID 286 (I): 2.579 -0.198 ----- 0.015 1.312 0.478 RESID 287 (L): 4.655 -0.279 ----- 1.196 -4.327 -0.118 RESID 288 (E): ----- -0.539 ----- 1.347 -3.103 ----- RESID 289 (D): 2.710 -0.182 ----- -1.344 1.663 -0.482 RESID 290 (E): -1.935 -0.107 ----- -0.451 0.750 -1.089 RESID 291 (F): 1.877 0.107 ----- -0.589 0.801 0.976 RESID 292 (T): -7.583 -0.147 ----- -0.850 -0.886 0.209 RESID 293 (P): ----- -0.509 ----- 0.945 -0.093 ----- RESID 294 (F): -5.184 -0.146 ----- -0.623 -0.535 -0.857 RESID 295 (D): 0.939 -0.037 ----- 1.055 -0.216 0.173 RESID 296 (V): 0.000 -0.050 ----- 4.107 1.543 0.109 RESID 297 (V): 4.657 -0.209 ----- 2.156 -0.304 -0.256 RESID 298 (R): 1.359 -0.561 ----- 3.974 -2.394 0.307 RESID 299 (Q): -4.515 0.239 ----- -1.196 0.780 -0.919 RESID 300 (C): -2.162 0.265 ----- -1.104 1.965 -0.290 RESID 301 (S): 3.346 -0.222 ----- 0.843 -1.660 0.280 RESID 302 (G): 1.888 ----- ----- -0.008 ----- 0.387 RESID 303 (V): 2.759 0.144 ----- -2.341 1.524 0.254 RESID 304 (T): 7.407 0.086 ----- -1.806 0.765 0.346 RESID 305 (F): 5.898 -0.313 ----- 0.948 0.140 0.686 DATA CS_STAT_INFO N RMS: 3.661 ppm Count: 112 Average Difference: -0.193 +/- 3.673 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 125 Average Difference: 0.042 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.115 ppm Count: 118 Average Difference: -0.080 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 1.210 ppm Count: 110 Average Difference: 0.036 +/- 1.215 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 113 Average Difference: 0.024 +/- 0.462 ppm