For BMRB entry 19726: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 196 (P): HA 4.520 4.520 4.582 -0.062 RESID 196 (P): CA 59.450 59.450 62.220 -2.770 RESID 196 (P): CB 29.740 29.740 32.439 -2.699 RESID 197 (E): N 120.775 120.775 118.404 2.371 RESID 197 (E): HA 4.403 4.403 4.426 -0.023 RESID 197 (E): CA 52.272 52.272 54.444 -2.172 RESID 197 (E): CB 26.014 26.014 29.034 -3.020 RESID 197 (E): H 8.420 8.420 8.353 0.067 RESID 198 (P): HA 4.293 4.293 4.323 -0.030 RESID 198 (P): CA 61.523 61.523 63.026 -1.502 RESID 198 (P): CB 29.844 29.844 32.462 -2.618 RESID 199 (A): N 123.905 123.905 124.528 -0.623 RESID 199 (A): HA 4.548 4.548 4.505 0.043 RESID 199 (A): CA 49.701 49.701 51.591 -1.890 RESID 199 (A): CB 18.693 18.693 20.287 -1.594 RESID 199 (A): H 7.598 7.598 8.102 -0.504 RESID 200 (G): N 109.462 109.462 106.763 2.699 RESID 200 (G): CA 41.807 41.807 45.596 -3.789 RESID 200 (G): H 8.490 8.490 8.965 -0.475 RESID 201 (D): N 119.091 119.091 117.325 1.766 RESID 201 (D): HA 4.594 4.594 4.629 -0.035 RESID 201 (D): CA 51.689 51.689 52.822 -1.133 RESID 201 (D): CB 39.128 39.128 42.415 -3.287 RESID 201 (D): H 8.568 8.568 7.613 0.955 RESID 202 (M): N 119.572 119.572 119.338 0.234 RESID 202 (M): HA 4.245 4.245 4.443 -0.198 RESID 202 (M): CA 53.090 53.090 55.181 -2.091 RESID 202 (M): CB 30.395 30.395 33.312 -2.917 RESID 202 (M): H 8.448 8.448 8.342 0.106 RESID 203 (I): N 123.952 123.952 126.428 -2.476 RESID 203 (I): HA 4.514 4.514 4.511 0.003 RESID 203 (I): CA 57.199 57.199 59.195 -1.996 RESID 203 (I): CB 38.868 38.868 40.635 -1.767 RESID 203 (I): H 8.761 8.761 8.892 -0.131 RESID 204 (S): N 116.306 116.306 118.048 -1.742 RESID 204 (S): HA 5.443 5.443 5.363 0.080 RESID 204 (S): CA 53.196 53.196 56.608 -3.412 RESID 204 (S): CB 61.597 61.597 64.795 -3.198 RESID 204 (S): H 8.031 8.031 8.239 -0.208 RESID 205 (I): N 126.202 126.202 126.627 -0.425 RESID 205 (I): HA 4.587 4.587 4.667 -0.080 RESID 205 (I): CA 57.379 57.379 60.399 -3.020 RESID 205 (I): H 8.885 8.885 8.870 0.015 RESID 206 (T): N 117.531 117.531 117.637 -0.106 RESID 206 (T): HA 5.401 5.401 5.103 0.298 RESID 206 (T): CA 57.951 57.951 60.488 -2.537 RESID 206 (T): CB 69.033 69.033 70.398 -1.365 RESID 206 (T): H 8.191 8.191 8.203 -0.012 RESID 207 (E): N 125.429 125.429 123.809 1.620 RESID 207 (E): HA 4.665 4.665 4.744 -0.079 RESID 207 (E): CA 52.426 52.426 54.232 -1.806 RESID 207 (E): CB 31.341 31.341 33.008 -1.667 RESID 207 (E): H 9.087 9.087 8.520 0.567 RESID 208 (K): N 123.082 123.082 124.375 -1.293 RESID 208 (K): HA 5.125 5.125 4.964 0.161 RESID 208 (K): CA 52.331 52.331 54.924 -2.593 RESID 208 (K): CB 32.992 32.992 33.461 -0.469 RESID 208 (K): H 8.512 8.512 8.563 -0.051 RESID 209 (I): N 125.011 125.011 127.628 -2.617 RESID 209 (I): HA 4.402 4.402 4.420 -0.018 RESID 209 (I): CA 56.865 56.865 60.651 -3.786 RESID 209 (I): CB 38.232 38.232 40.731 -2.499 RESID 209 (I): H 9.013 9.013 9.130 -0.117 RESID 210 (Y): N 126.042 126.042 126.369 -0.327 RESID 210 (Y): HA 4.409 4.409 4.444 -0.035 RESID 210 (Y): CA 58.038 58.038 59.028 -0.990 RESID 210 (Y): CB 35.578 35.578 39.246 -3.668 RESID 210 (Y): H 9.007 9.007 8.613 0.394 RESID 211 (V): N 122.127 122.127 123.354 -1.227 RESID 211 (V): HA 3.972 3.972 3.967 0.005 RESID 211 (V): CA 56.961 56.961 60.555 -3.594 RESID 211 (V): CB 30.205 30.205 31.963 -1.758 RESID 211 (V): H 7.831 7.831 8.243 -0.412 RESID 212 (P): HA 5.042 5.042 4.564 0.478 RESID 212 (P): CA 60.929 60.929 62.835 -1.906 RESID 212 (P): CB 25.418 25.418 29.986 -4.568 RESID 213 (K): N 124.972 124.972 119.011 5.961 RESID 213 (K): HA 4.243 4.243 4.359 -0.116 RESID 213 (K): CA 55.431 55.431 59.118 -3.687 RESID 213 (K): CB 30.209 30.209 31.468 -1.260 RESID 213 (K): H 8.568 8.568 7.918 0.650 RESID 214 (N): N 115.132 115.132 115.494 -0.362 RESID 214 (N): HA 4.461 4.461 4.603 -0.142 RESID 214 (N): CA 52.661 52.661 54.900 -2.239 RESID 214 (N): CB 35.061 35.061 37.746 -2.685 RESID 214 (N): H 8.696 8.696 8.357 0.339 RESID 215 (E): N 118.788 118.788 117.120 1.668 RESID 215 (E): HA 3.974 3.974 4.215 -0.241 RESID 215 (E): CA 55.537 55.537 57.016 -1.479 RESID 215 (E): CB 28.048 28.048 30.871 -2.823 RESID 215 (E): H 7.708 7.708 8.097 -0.389 RESID 216 (Y): N 115.941 115.941 118.000 -2.059 RESID 216 (Y): HA 5.075 5.075 5.111 -0.036 RESID 216 (Y): CA 52.336 52.336 55.291 -2.955 RESID 216 (Y): CB 36.207 36.207 38.155 -1.948 RESID 216 (Y): H 7.333 7.333 7.521 -0.188 RESID 217 (P): HA 4.723 4.723 4.752 -0.029 RESID 217 (P): CB 29.600 29.600 32.003 -2.403 RESID 218 (D): N 116.369 116.369 116.964 -0.595 RESID 218 (D): HA 4.806 4.806 4.722 0.084 RESID 218 (D): CB 38.614 38.614 40.939 -2.325 RESID 218 (D): H 8.612 8.612 8.266 0.346 RESID 219 (Y): N 122.283 122.283 121.412 0.871 RESID 219 (Y): HA 4.200 4.200 4.495 -0.295 RESID 219 (Y): CA 55.811 55.811 57.970 -2.159 RESID 219 (Y): CB 37.281 37.281 40.771 -3.490 RESID 219 (Y): H 7.482 7.482 7.816 -0.334 RESID 220 (N): N 126.813 126.813 122.030 4.783 RESID 220 (N): HA 4.665 4.665 4.783 -0.118 RESID 220 (N): CA 48.256 48.256 51.077 -2.821 RESID 220 (N): CB 33.860 33.860 37.127 -3.267 RESID 220 (N): H 8.305 8.305 7.351 0.954 RESID 221 (F): N 124.085 124.085 120.752 3.333 RESID 221 (F): HA 4.009 4.009 4.423 -0.414 RESID 221 (F): CA 59.829 59.829 61.388 -1.558 RESID 221 (F): H 8.037 8.037 8.338 -0.301 RESID 222 (V): N 116.566 116.566 118.227 -1.661 RESID 222 (V): HA 3.094 3.094 3.709 -0.615 RESID 222 (V): CA 65.205 65.205 66.478 -1.273 RESID 222 (V): CB 29.151 29.151 31.298 -2.147 RESID 222 (V): H 8.198 8.198 8.188 0.010 RESID 223 (G): N 102.649 102.649 106.469 -3.820 RESID 223 (G): CA 43.339 43.339 46.438 -3.099 RESID 223 (G): H 7.674 7.674 7.662 0.012 RESID 224 (R): N 119.227 119.227 121.519 -2.292 RESID 224 (R): HA 4.188 4.188 4.261 -0.073 RESID 224 (R): CA 54.847 54.847 57.149 -2.302 RESID 224 (R): H 6.626 6.626 7.403 -0.777 RESID 225 (I): N 116.401 116.401 118.099 -1.698 RESID 225 (I): HA 3.611 3.611 3.922 -0.311 RESID 225 (I): CA 60.810 60.810 63.117 -2.307 RESID 225 (I): CB 36.034 36.034 38.727 -2.693 RESID 225 (I): H 7.353 7.353 8.182 -0.829 RESID 226 (L): N 113.863 113.863 116.212 -2.349 RESID 226 (L): HA 3.817 3.817 4.250 -0.433 RESID 226 (L): CA 54.884 54.884 55.175 -0.291 RESID 226 (L): CB 38.696 38.696 42.525 -3.829 RESID 226 (L): H 7.466 7.466 7.373 0.093 RESID 227 (G): N 105.825 105.825 105.918 -0.093 RESID 227 (G): CA 41.976 41.976 44.337 -2.361 RESID 227 (G): H 7.998 7.998 7.686 0.312 RESID 228 (P): HA 4.587 4.587 4.516 0.071 RESID 228 (P): CA 60.393 60.393 63.095 -2.702 RESID 228 (P): CB 28.263 28.263 31.732 -3.469 RESID 229 (R): N 122.741 122.741 121.448 1.293 RESID 229 (R): HA 4.157 4.157 3.878 0.279 RESID 229 (R): CA 53.711 53.711 56.997 -3.286 RESID 229 (R): H 11.042 11.042 9.039 2.003 RESID 230 (G): N 105.308 105.308 104.312 0.996 RESID 230 (G): CA 43.870 43.870 45.823 -1.953 RESID 230 (G): H 7.963 7.963 8.226 -0.263 RESID 231 (M): N 115.436 115.436 119.868 -4.432 RESID 231 (M): HA 4.060 4.060 4.104 -0.044 RESID 231 (M): CB 30.186 30.186 32.668 -2.482 RESID 231 (M): H 8.273 8.273 8.338 -0.065 RESID 232 (T): N 120.097 120.097 114.873 5.224 RESID 232 (T): HA 4.064 4.064 4.088 -0.024 RESID 232 (T): CA 64.205 64.205 66.342 -2.137 RESID 232 (T): CB 64.934 64.934 68.209 -3.275 RESID 232 (T): H 8.243 8.243 7.882 0.361 RESID 233 (A): N 128.050 128.050 124.533 3.517 RESID 233 (A): HA 3.983 3.983 4.176 -0.193 RESID 233 (A): CA 53.223 53.223 54.727 -1.504 RESID 233 (A): CB 15.405 15.405 18.467 -3.062 RESID 233 (A): H 7.596 7.596 7.582 0.014 RESID 234 (K): N 116.387 116.387 118.125 -1.738 RESID 234 (K): HA 4.178 4.178 4.383 -0.205 RESID 234 (K): H 8.600 8.600 7.562 1.038 RESID 235 (Q): N 120.486 120.486 118.683 1.803 RESID 235 (Q): HA 3.995 3.995 4.138 -0.143 RESID 235 (Q): CA 56.028 56.028 58.112 -2.084 RESID 235 (Q): CB 25.560 25.560 28.566 -3.006 RESID 235 (Q): H 8.021 8.021 7.707 0.314 RESID 236 (L): N 121.862 121.862 120.697 1.165 RESID 236 (L): HA 4.255 4.255 4.082 0.173 RESID 236 (L): CA 55.757 55.757 57.759 -2.002 RESID 236 (L): CB 39.622 39.622 42.138 -2.516 RESID 236 (L): H 7.971 7.971 7.787 0.184 RESID 237 (E): N 122.004 122.004 118.309 3.695 RESID 237 (E): HA 4.174 4.174 4.223 -0.049 RESID 237 (E): CA 57.396 57.396 58.353 -0.958 RESID 237 (E): CB 27.425 27.425 29.470 -2.045 RESID 237 (E): H 8.571 8.571 7.891 0.680 RESID 238 (Q): N 120.043 120.043 117.017 3.026 RESID 238 (Q): HA 4.060 4.060 4.190 -0.130 RESID 238 (Q): CA 56.174 56.174 57.608 -1.434 RESID 238 (Q): CB 25.974 25.974 28.694 -2.720 RESID 238 (Q): H 8.168 8.168 7.579 0.589 RESID 239 (D): N 118.520 118.520 120.349 -1.829 RESID 239 (D): HA 4.489 4.489 4.584 -0.095 RESID 239 (D): CA 54.491 54.491 56.358 -1.867 RESID 239 (D): CB 38.590 38.590 41.686 -3.096 RESID 239 (D): H 8.830 8.830 7.849 0.981 RESID 240 (T): N 105.737 105.737 109.878 -4.141 RESID 240 (T): HA 4.462 4.462 4.484 -0.022 RESID 240 (T): CA 59.548 59.548 62.648 -3.099 RESID 240 (T): CB 70.045 70.045 70.506 -0.461 RESID 240 (T): H 7.927 7.927 7.981 -0.054 RESID 241 (G): N 111.220 111.220 111.964 -0.744 RESID 241 (G): CA 43.996 43.996 46.129 -2.133 RESID 241 (G): H 8.273 8.273 7.814 0.459 RESID 242 (C): N 117.075 117.075 118.153 -1.078 RESID 242 (C): HA 4.975 4.975 4.867 0.108 RESID 242 (C): CA 55.698 55.698 58.703 -3.005 RESID 242 (C): H 7.609 7.609 7.428 0.181 RESID 243 (K): N 120.980 120.980 121.379 -0.399 RESID 243 (K): HA 4.628 4.628 4.574 0.054 RESID 243 (K): CA 52.337 52.337 55.223 -2.886 RESID 243 (K): CB 32.166 32.166 33.563 -1.397 RESID 243 (K): H 8.800 8.800 8.666 0.134 RESID 244 (I): N 124.101 124.101 125.795 -1.694 RESID 244 (I): HA 4.893 4.893 4.424 0.469 RESID 244 (I): CB 37.021 37.021 39.452 -2.431 RESID 244 (I): H 9.368 9.368 8.549 0.819 RESID 245 (M): N 124.778 124.778 127.507 -2.729 RESID 245 (M): HA 4.895 4.895 4.833 0.062 RESID 245 (M): CA 56.592 56.592 55.193 1.399 RESID 245 (M): H 8.938 8.938 8.475 0.463 RESID 246 (V): N 128.323 128.323 122.170 6.153 RESID 246 (V): HA 4.519 4.519 4.680 -0.161 RESID 246 (V): CA 60.826 60.826 61.133 -0.307 RESID 246 (V): CB 27.942 27.942 34.789 -6.847 RESID 246 (V): H 10.519 10.519 8.412 2.107 RESID 247 (R): N 131.251 131.251 126.246 5.005 RESID 247 (R): HA 4.564 4.564 4.448 0.116 RESID 247 (R): CA 50.885 50.885 54.690 -3.805 RESID 247 (R): H 8.823 8.823 7.846 0.977 RESID 248 (G): CA 40.579 40.579 45.504 -4.925 RESID 248 (G): H 9.651 9.651 7.964 1.687 RESID 249 (K): N 121.902 121.902 121.979 -0.077 RESID 249 (K): HA 4.175 4.175 4.175 -0.000 RESID 249 (K): CA 56.147 56.147 58.220 -2.073 RESID 249 (K): CB 30.081 30.081 32.466 -2.385 RESID 249 (K): H 9.021 9.021 8.358 0.663 RESID 250 (G): CA 42.573 42.573 45.733 -3.160 RESID 250 (G): H 9.642 9.642 8.279 1.363 RESID 251 (S): N 114.341 114.341 115.440 -1.099 RESID 251 (S): HA 4.010 4.010 4.586 -0.576 RESID 251 (S): CA 57.346 57.346 58.084 -0.738 RESID 251 (S): CB 60.867 60.867 63.078 -2.211 RESID 251 (S): H 8.394 8.394 7.778 0.616 RESID 252 (M): N 120.894 120.894 121.205 -0.311 RESID 252 (M): HA 4.912 4.912 4.378 0.534 RESID 252 (M): CA 52.648 52.648 56.584 -3.936 RESID 252 (M): CB 31.516 31.516 32.705 -1.189 RESID 252 (M): H 8.069 8.069 7.321 0.748 RESID 253 (R): N 123.655 123.655 118.668 4.987 RESID 253 (R): HA 4.161 4.161 4.645 -0.484 RESID 253 (R): CA 55.130 55.130 55.702 -0.572 RESID 253 (R): CB 27.905 27.905 30.267 -2.362 RESID 253 (R): H 8.603 8.603 8.450 0.153 RESID 254 (D): N 118.471 118.471 120.506 -2.035 RESID 254 (D): CB 38.398 38.398 40.179 -1.781 RESID 254 (D): H 8.131 8.131 8.387 -0.256 RESID 255 (K): N 124.590 124.590 118.873 5.717 RESID 255 (K): HA 4.215 4.215 4.230 -0.015 RESID 255 (K): CA 55.313 55.313 56.774 -1.461 RESID 255 (K): CB 29.873 29.873 32.491 -2.618 RESID 255 (K): H 8.484 8.484 7.987 0.497 RESID 256 (S): N 116.799 116.799 111.937 4.862 RESID 256 (S): HA 4.335 4.335 4.102 0.233 RESID 256 (S): CA 57.958 57.958 60.025 -2.067 RESID 256 (S): CB 60.238 60.238 63.011 -2.772 RESID 256 (S): H 8.425 8.425 7.997 0.428 RESID 257 (K): N 123.862 123.862 115.545 8.317 RESID 257 (K): HA 4.135 4.135 4.533 -0.398 RESID 257 (K): CA 55.503 55.503 56.003 -0.500 RESID 257 (K): CB 30.002 30.002 32.972 -2.970 RESID 257 (K): H 7.896 7.896 7.805 0.091 RESID 258 (E): N 121.213 121.213 120.091 1.122 RESID 258 (E): HA 4.039 4.039 4.454 -0.415 RESID 258 (E): CB 27.541 27.541 32.107 -4.566 RESID 258 (E): H 8.088 8.088 7.624 0.464 RESID 259 (S): N 113.805 113.805 116.244 -2.439 RESID 259 (S): HA 4.180 4.180 4.640 -0.460 RESID 259 (S): CA 57.840 57.840 57.610 0.230 RESID 259 (S): CB 60.505 60.505 65.085 -4.580 RESID 259 (S): H 8.088 8.088 8.551 -0.463 RESID 260 (A): N 122.760 122.760 125.199 -2.439 RESID 260 (A): HA 4.139 4.139 3.923 0.216 RESID 260 (A): CA 50.798 50.798 53.819 -3.021 RESID 260 (A): CB 15.881 15.881 17.569 -1.688 RESID 260 (A): H 7.727 7.727 8.550 -0.823 RESID 263 (G): N 112.290 112.290 110.794 1.496 RESID 263 (G): CA 42.713 42.713 44.642 -1.929 RESID 263 (G): H 8.937 8.937 8.393 0.544 RESID 264 (K): N 120.287 120.287 119.704 0.583 RESID 264 (K): HA 4.361 4.361 4.414 -0.053 RESID 264 (K): CA 52.901 52.901 56.324 -3.423 RESID 264 (K): H 7.859 7.859 8.367 -0.508 RESID 265 (A): N 125.635 125.635 123.076 2.559 RESID 265 (A): HA 4.207 4.207 4.510 -0.303 RESID 265 (A): CA 50.709 50.709 51.342 -0.633 RESID 265 (A): CB 15.840 15.840 20.833 -4.993 RESID 265 (A): H 8.433 8.433 8.095 0.338 RESID 266 (N): N 115.845 115.845 117.089 -1.244 RESID 266 (N): HA 4.576 4.576 4.701 -0.125 RESID 266 (N): CA 52.589 52.589 52.785 -0.196 RESID 266 (N): CB 35.424 35.424 38.903 -3.479 RESID 266 (N): H 8.666 8.666 8.168 0.498 RESID 267 (W): N 120.265 120.265 122.293 -2.028 RESID 267 (W): HA 4.581 4.581 4.711 -0.130 RESID 267 (W): CA 54.477 54.477 56.028 -1.550 RESID 267 (W): CB 25.853 25.853 27.749 -1.896 RESID 267 (W): H 8.107 8.107 8.072 0.035 RESID 268 (E): N 117.073 117.073 117.791 -0.718 RESID 268 (E): HA 4.100 4.100 3.807 0.293 RESID 268 (E): H 8.122 8.122 7.893 0.229 RESID 269 (H): N 117.078 117.078 119.556 -2.478 RESID 269 (H): HA 4.615 4.615 4.615 0.000 RESID 269 (H): CA 54.621 54.621 55.991 -1.370 RESID 269 (H): CB 28.133 28.133 29.754 -1.621 RESID 269 (H): H 8.123 8.123 8.645 -0.522 RESID 270 (L): N 119.587 119.587 117.883 1.704 RESID 270 (L): HA 4.078 4.078 3.935 0.143 RESID 270 (L): CA 53.396 53.396 55.786 -2.390 RESID 270 (L): H 7.414 7.414 7.709 -0.295 RESID 271 (E): N 116.068 116.068 116.174 -0.106 RESID 271 (E): HA 4.426 4.426 4.171 0.255 RESID 271 (E): CA 53.353 53.353 56.916 -3.563 RESID 271 (E): CB 27.355 27.355 29.539 -2.184 RESID 271 (E): H 7.823 7.823 8.478 -0.655 RESID 272 (D): N 121.904 121.904 119.613 2.291 RESID 272 (D): HA 4.954 4.954 4.787 0.167 RESID 272 (D): CA 49.338 49.338 53.038 -3.700 RESID 272 (D): CB 40.693 40.693 43.011 -2.318 RESID 272 (D): H 8.203 8.203 7.671 0.532 RESID 273 (D): N 121.414 121.414 122.365 -0.951 RESID 273 (D): HA 4.834 4.834 4.713 0.121 RESID 273 (D): CA 52.365 52.365 54.204 -1.839 RESID 273 (D): CB 39.709 39.709 42.154 -2.445 RESID 273 (D): H 8.676 8.676 8.500 0.176 RESID 274 (L): N 122.979 122.979 120.556 2.423 RESID 274 (L): HA 4.630 4.630 4.304 0.326 RESID 274 (L): CA 54.081 54.081 56.078 -1.996 RESID 274 (L): CB 39.565 39.565 40.174 -0.609 RESID 274 (L): H 8.482 8.482 8.554 -0.072 RESID 275 (H): N 123.752 123.752 121.966 1.786 RESID 275 (H): HA 5.149 5.149 4.851 0.298 RESID 275 (H): CA 52.690 52.690 54.368 -1.678 RESID 275 (H): CB 28.687 28.687 33.401 -4.715 RESID 275 (H): H 9.203 9.203 9.095 0.108 RESID 276 (V): N 118.465 118.465 118.503 -0.038 RESID 276 (V): HA 4.609 4.609 4.481 0.128 RESID 276 (V): CA 57.835 57.835 61.005 -3.170 RESID 276 (V): H 9.069 9.069 8.696 0.373 RESID 277 (L): N 127.820 127.820 126.120 1.700 RESID 277 (L): HA 5.139 5.139 5.596 -0.457 RESID 277 (L): CB 42.009 42.009 47.066 -5.057 RESID 277 (L): H 9.537 9.537 8.970 0.567 RESID 278 (V): N 124.227 124.227 123.439 0.788 RESID 278 (V): HA 4.855 4.855 4.865 -0.010 RESID 278 (V): CA 58.076 58.076 61.139 -3.063 RESID 278 (V): H 8.849 8.849 8.637 0.212 RESID 279 (Q): N 126.897 126.897 127.717 -0.820 RESID 279 (Q): HA 5.404 5.404 5.174 0.230 RESID 279 (Q): CA 51.082 51.082 54.483 -3.401 RESID 279 (Q): CB 30.449 30.449 32.144 -1.695 RESID 279 (Q): H 8.982 8.982 8.680 0.302 RESID 280 (C): N 125.882 125.882 122.797 3.085 RESID 280 (C): HA 4.689 4.689 4.896 -0.207 RESID 280 (C): CB 28.581 28.581 30.523 -1.942 RESID 280 (C): H 8.965 8.965 9.182 -0.217 RESID 281 (E): N 128.541 128.541 126.515 2.026 RESID 281 (E): HA 5.693 5.693 5.100 0.593 RESID 281 (E): CA 51.662 51.662 54.756 -3.094 RESID 281 (E): CB 29.476 29.476 32.816 -3.340 RESID 281 (E): H 8.419 8.419 8.596 -0.177 RESID 282 (D): N 124.692 124.692 122.516 2.176 RESID 282 (D): HA 4.723 4.723 4.862 -0.139 RESID 282 (D): CB 40.341 40.341 44.086 -3.745 RESID 282 (D): H 8.868 8.868 8.138 0.730 RESID 283 (T): N 112.725 112.725 113.161 -0.436 RESID 283 (T): HA 4.723 4.723 4.627 0.096 RESID 283 (T): CB 67.165 67.165 69.925 -2.760 RESID 283 (T): H 10.519 10.519 8.386 2.133 RESID 284 (E): N 122.988 122.988 120.792 2.196 RESID 284 (E): HA 3.999 3.999 3.920 0.079 RESID 284 (E): CA 57.597 57.597 59.130 -1.533 RESID 284 (E): CB 27.567 27.567 29.273 -1.706 RESID 284 (E): H 9.108 9.108 8.957 0.151 RESID 285 (N): N 113.320 113.320 113.302 0.018 RESID 285 (N): HA 4.562 4.562 4.774 -0.212 RESID 285 (N): CA 51.484 51.484 53.891 -2.407 RESID 285 (N): CB 34.389 34.389 38.814 -4.425 RESID 285 (N): H 8.281 8.281 8.258 0.023 RESID 286 (R): N 118.847 118.847 117.226 1.621 RESID 286 (R): HA 4.393 4.393 4.550 -0.157 RESID 286 (R): CA 54.707 54.707 56.310 -1.603 RESID 286 (R): H 7.847 7.847 7.811 0.036 RESID 287 (V): N 118.440 118.440 121.414 -2.974 RESID 287 (V): HA 3.697 3.697 3.694 0.003 RESID 287 (V): CA 63.027 63.027 64.963 -1.936 RESID 287 (V): CB 28.764 28.764 31.976 -3.212 RESID 287 (V): H 8.353 8.353 8.084 0.269 RESID 288 (H): N 119.101 119.101 118.317 0.784 RESID 288 (H): HA 4.285 4.285 4.326 -0.041 RESID 288 (H): CA 56.820 56.820 59.455 -2.635 RESID 288 (H): CB 25.934 25.934 29.425 -3.491 RESID 288 (H): H 8.090 8.090 8.083 0.007 RESID 289 (I): N 121.103 121.103 120.134 0.969 RESID 289 (I): HA 3.738 3.738 3.763 -0.025 RESID 289 (I): CA 61.959 61.959 65.221 -3.262 RESID 289 (I): CB 35.986 35.986 37.708 -1.722 RESID 289 (I): H 7.320 7.320 8.118 -0.798 RESID 290 (K): N 120.504 120.504 119.152 1.352 RESID 290 (K): HA 4.010 4.010 4.083 -0.073 RESID 290 (K): CA 57.206 57.206 59.242 -2.036 RESID 290 (K): CB 31.015 31.015 32.329 -1.314 RESID 290 (K): H 7.804 7.804 7.556 0.248 RESID 291 (L): N 119.933 119.933 122.678 -2.745 RESID 291 (L): HA 4.102 4.102 4.115 -0.013 RESID 291 (L): CA 55.616 55.616 57.702 -2.086 RESID 291 (L): CB 39.739 39.739 41.836 -2.097 RESID 291 (L): H 8.192 8.192 7.545 0.647 RESID 292 (Q): N 116.950 116.950 117.354 -0.404 RESID 292 (Q): HA 3.929 3.929 4.027 -0.098 RESID 292 (Q): CA 56.535 56.535 58.517 -1.982 RESID 292 (Q): CB 25.256 25.256 28.173 -2.917 RESID 292 (Q): H 8.014 8.014 8.443 -0.429 RESID 293 (A): N 120.597 120.597 121.497 -0.900 RESID 293 (A): HA 4.232 4.232 4.322 -0.090 RESID 293 (A): CA 52.279 52.279 54.433 -2.154 RESID 293 (A): CB 15.245 15.245 18.494 -3.249 RESID 293 (A): H 7.565 7.565 7.501 0.064 RESID 294 (A): N 121.033 121.033 122.005 -0.972 RESID 294 (A): HA 4.073 4.073 4.050 0.023 RESID 294 (A): CA 53.013 53.013 55.020 -2.007 RESID 294 (A): CB 17.471 17.471 18.879 -1.408 RESID 294 (A): H 7.873 7.873 7.933 -0.060 RESID 295 (L): N 118.354 118.354 115.113 3.241 RESID 295 (L): HA 3.811 3.811 4.123 -0.312 RESID 295 (L): CA 55.744 55.744 57.478 -1.734 RESID 295 (L): CB 38.901 38.901 41.069 -2.167 RESID 295 (L): H 8.913 8.913 7.880 1.033 RESID 296 (E): N 116.959 116.959 118.602 -1.643 RESID 296 (E): HA 3.962 3.962 4.018 -0.056 RESID 296 (E): CA 56.782 56.782 59.200 -2.418 RESID 296 (E): CB 26.745 26.745 29.069 -2.324 RESID 296 (E): H 7.982 7.982 7.699 0.283 RESID 297 (Q): N 116.810 116.810 117.817 -1.007 RESID 297 (Q): HA 4.073 4.073 4.183 -0.110 RESID 297 (Q): CA 56.281 56.281 57.962 -1.681 RESID 297 (Q): H 7.362 7.362 7.778 -0.416 RESID 298 (V): N 119.803 119.803 117.016 2.787 RESID 298 (V): HA 3.473 3.473 3.887 -0.414 RESID 298 (V): CA 64.317 64.317 65.391 -1.074 RESID 298 (V): CB 28.926 28.926 30.942 -2.016 RESID 298 (V): H 8.416 8.416 7.411 1.005 RESID 299 (K): N 117.554 117.554 120.174 -2.620 RESID 299 (K): HA 3.733 3.733 3.941 -0.208 RESID 299 (K): CA 58.077 58.077 59.838 -1.761 RESID 299 (K): CB 29.544 29.544 32.236 -2.692 RESID 299 (K): H 8.618 8.618 7.529 1.089 RESID 300 (K): N 116.590 116.590 117.468 -0.878 RESID 300 (K): HA 4.040 4.040 4.076 -0.036 RESID 300 (K): CA 56.469 56.469 58.508 -2.039 RESID 300 (K): CB 29.910 29.910 32.080 -2.170 RESID 300 (K): H 7.196 7.196 7.617 -0.421 RESID 301 (L): N 117.551 117.551 117.782 -0.231 RESID 301 (L): HA 4.257 4.257 4.303 -0.046 RESID 301 (L): CA 53.245 53.245 54.612 -1.367 RESID 301 (L): CB 39.570 39.570 42.668 -3.098 RESID 301 (L): H 7.470 7.470 7.475 -0.005 RESID 302 (L): N 116.885 116.885 118.420 -1.535 RESID 302 (L): HA 4.376 4.376 4.445 -0.069 RESID 302 (L): CA 52.181 52.181 55.676 -3.495 RESID 302 (L): H 7.316 7.316 7.464 -0.148 RESID 303 (I): N 117.289 117.289 119.122 -1.833 RESID 303 (I): HA 4.313 4.313 4.284 0.029 RESID 303 (I): CA 55.028 55.028 57.429 -2.401 RESID 303 (I): CB 36.552 36.552 38.450 -1.898 RESID 303 (I): H 6.791 6.791 7.419 -0.628 RESID 304 (P): HA 3.586 3.586 4.434 -0.848 RESID 304 (P): CA 60.079 60.079 62.426 -2.347 RESID 304 (P): CB 28.980 28.980 32.015 -3.035 RESID 305 (A): N 126.481 126.481 120.678 5.803 RESID 305 (A): HA 4.576 4.576 4.769 -0.193 RESID 305 (A): CA 47.390 47.390 49.755 -2.365 RESID 305 (A): CB 15.595 15.595 19.398 -3.803 RESID 305 (A): H 7.742 7.742 8.353 -0.611 RESID 306 (P): HA 4.364 4.364 4.453 -0.089 RESID 306 (P): CA 60.735 60.735 62.322 -1.587 RESID 306 (P): CB 29.180 29.180 32.163 -2.983 RESID 307 (E): N 124.401 124.401 122.169 2.232 RESID 307 (E): HA 4.052 4.052 4.083 -0.031 RESID 307 (E): CA 55.918 55.918 57.331 -1.413 RESID 307 (E): CB 26.963 26.963 29.163 -2.200 RESID 307 (E): H 8.797 8.797 8.541 0.256 RESID 308 (G): N 112.042 112.042 112.175 -0.133 RESID 308 (G): CA 42.933 42.933 45.876 -2.942 RESID 308 (G): H 8.135 8.135 8.928 -0.793 RESID 309 (T): N 108.826 108.826 109.604 -0.778 RESID 309 (T): CB 67.931 67.931 70.224 -2.293 RESID 309 (T): H 7.881 7.881 7.565 0.316 RESID 310 (D): N 123.569 123.569 122.997 0.572 RESID 310 (D): HA 4.441 4.441 4.851 -0.410 RESID 310 (D): CB 38.174 38.174 40.746 -2.572 RESID 310 (D): H 8.454 8.454 8.191 0.263 RESID 311 (E): N 126.501 126.501 122.402 4.099 RESID 311 (E): HA 4.140 4.140 4.156 -0.016 RESID 311 (E): CA 55.684 55.684 58.316 -2.632 RESID 311 (E): CB 27.055 27.055 29.411 -2.356 RESID 311 (E): H 8.288 8.288 8.712 -0.424 RESID 312 (L): N 119.889 119.889 118.954 0.935 RESID 312 (L): HA 4.142 4.142 4.162 -0.020 RESID 312 (L): CA 55.352 55.352 56.769 -1.417 RESID 312 (L): CB 38.195 38.195 41.141 -2.946 RESID 312 (L): H 8.069 8.069 7.834 0.235 RESID 313 (K): N 122.866 122.866 114.835 8.031 RESID 313 (K): HA 4.306 4.306 4.479 -0.173 RESID 313 (K): CA 56.044 56.044 57.126 -1.082 RESID 313 (K): H 7.651 7.651 7.570 0.081 RESID 314 (R): N 118.632 118.632 120.477 -1.845 RESID 314 (R): HA 3.682 3.682 4.160 -0.478 RESID 314 (R): CA 58.003 58.003 59.034 -1.031 RESID 314 (R): CB 27.229 27.229 30.210 -2.981 RESID 314 (R): H 7.833 7.833 7.593 0.240 RESID 315 (K): N 117.264 117.264 118.698 -1.434 RESID 315 (K): HA 3.978 3.978 4.136 -0.158 RESID 315 (K): CB 29.905 29.905 31.819 -1.914 RESID 315 (K): H 7.876 7.876 7.923 -0.047 RESID 316 (Q): N 120.021 120.021 118.985 1.036 RESID 316 (Q): HA 3.968 3.968 4.172 -0.204 RESID 316 (Q): CA 56.546 56.546 58.574 -2.027 RESID 316 (Q): H 8.238 8.238 8.055 0.183 RESID 317 (L): N 116.959 116.959 119.853 -2.894 RESID 317 (L): HA 3.764 3.764 4.132 -0.368 RESID 317 (L): CA 54.973 54.973 56.896 -1.923 RESID 317 (L): H 8.283 8.283 7.501 0.782 RESID 318 (M): N 123.694 123.694 119.424 4.270 RESID 318 (M): HA 3.978 3.978 4.063 -0.085 RESID 318 (M): CB 30.412 30.412 32.565 -2.153 RESID 318 (M): H 8.317 8.317 7.608 0.709 RESID 319 (E): N 120.068 120.068 119.823 0.245 RESID 319 (E): HA 3.782 3.782 4.035 -0.253 RESID 319 (E): CA 57.181 57.181 58.856 -1.675 RESID 319 (E): CB 26.155 26.155 29.775 -3.620 RESID 319 (E): H 8.502 8.502 7.567 0.935 RESID 320 (L): N 118.718 118.718 120.671 -1.953 RESID 320 (L): HA 3.805 3.805 4.076 -0.271 RESID 320 (L): CA 54.995 54.995 58.007 -3.011 RESID 320 (L): CB 40.486 40.486 41.803 -1.317 RESID 320 (L): H 8.579 8.579 7.933 0.646 RESID 321 (A): N 119.375 119.375 118.110 1.265 RESID 321 (A): HA 4.134 4.134 4.572 -0.438 RESID 321 (A): CA 51.017 51.017 54.036 -3.019 RESID 321 (A): CB 14.921 14.921 18.471 -3.550 RESID 321 (A): H 6.929 6.929 7.399 -0.470 RESID 322 (I): N 120.169 120.169 118.393 1.776 RESID 322 (I): HA 3.640 3.640 3.920 -0.280 RESID 322 (I): CA 62.712 62.712 62.281 0.431 RESID 322 (I): CB 35.126 35.126 37.256 -2.130 RESID 322 (I): H 7.952 7.952 7.274 0.678 RESID 323 (I): N 121.418 121.418 120.481 0.937 RESID 323 (I): HA 3.723 3.723 3.773 -0.050 RESID 323 (I): CA 62.690 62.690 64.442 -1.752 RESID 323 (I): CB 35.749 35.749 38.293 -2.544 RESID 323 (I): H 8.109 8.109 8.018 0.091 RESID 324 (N): N 116.480 116.480 117.369 -0.889 RESID 324 (N): HA 4.727 4.727 4.762 -0.035 RESID 324 (N): CB 36.180 36.180 38.675 -2.495 RESID 324 (N): H 8.458 8.458 7.931 0.527 RESID 325 (G): N 109.407 109.407 107.833 1.574 RESID 325 (G): CA 44.010 44.010 45.695 -1.685 RESID 325 (G): H 7.910 7.910 7.799 0.111 RESID 326 (T): N 110.674 110.674 116.266 -5.592 RESID 326 (T): HA 4.574 4.574 4.480 0.094 RESID 326 (T): CA 57.906 57.906 61.035 -3.129 RESID 326 (T): H 8.757 8.757 8.254 0.503 RESID 327 (Y): N 122.917 122.917 121.375 1.542 RESID 327 (Y): HA 4.263 4.263 4.318 -0.055 RESID 327 (Y): CA 56.562 56.562 57.676 -1.114 RESID 327 (Y): CB 36.024 36.024 38.771 -2.747 RESID 327 (Y): H 7.366 7.366 7.625 -0.259 RESID 328 (R): N 130.680 130.680 123.410 7.270 RESID 328 (R): HA 4.586 4.586 4.497 0.089 RESID 328 (R): CA 49.939 49.939 53.543 -3.604 RESID 328 (R): CB 28.483 28.483 31.066 -2.583 RESID 328 (R): H 9.161 9.161 8.367 0.794 RESID 329 (P): HA 4.229 4.229 4.524 -0.295 RESID 329 (P): CA 60.011 60.011 63.298 -3.287 RESID 329 (P): CB 29.053 29.053 32.241 -3.188 RESID 330 (M): N 122.104 122.104 117.622 4.482 RESID 330 (M): HA 4.407 4.407 4.206 0.201 RESID 330 (M): CA 52.812 52.812 56.237 -3.425 RESID 330 (M): CB 30.785 30.785 32.239 -1.454 RESID 330 (M): H 8.246 8.246 7.947 0.299 RESID 331 (K): N 122.697 122.697 120.280 2.417 RESID 331 (K): HA 4.313 4.313 4.655 -0.342 RESID 331 (K): CA 53.539 53.539 55.502 -1.963 RESID 331 (K): CB 30.620 30.620 34.431 -3.811 RESID 331 (K): H 8.243 8.243 8.384 -0.141 RESID 332 (S): N 118.967 118.967 115.959 3.008 RESID 332 (S): HA 4.728 4.728 4.946 -0.218 RESID 332 (S): CB 60.800 60.800 64.712 -3.912 RESID 332 (S): H 8.342 8.342 8.726 -0.384 RESID 333 (P): HA 4.436 4.436 4.450 -0.014 RESID 333 (P): CA 60.532 60.532 62.854 -2.322 RESID 333 (P): CB 29.365 29.365 32.161 -2.796 RESID 334 (N): N 119.781 119.781 117.482 2.299 RESID 334 (N): HA 4.942 4.942 4.614 0.328 RESID 334 (N): CA 48.632 48.632 53.156 -4.524 RESID 334 (N): CB 36.141 36.141 37.884 -1.743 RESID 334 (N): H 8.350 8.350 8.477 -0.127 RESID 335 (P): HA 4.397 4.397 4.463 -0.066 RESID 335 (P): CA 60.840 60.840 62.917 -2.077 N HA C CA CB H RESID 197 (E): 2.371 -0.023 ----- -2.172 -3.020 0.067 RESID 198 (P): ----- -0.030 ----- -1.502 -2.618 ----- RESID 199 (A): -0.623 0.043 ----- -1.890 -1.594 -0.504 RESID 200 (G): 2.699 ----- ----- -3.789 ----- -0.475 RESID 201 (D): 1.766 -0.035 ----- -1.133 -3.287 0.955 RESID 202 (M): 0.234 -0.198 ----- -2.091 -2.917 0.106 RESID 203 (I): -2.476 0.003 ----- -1.996 -1.767 -0.131 RESID 204 (S): -1.742 0.080 ----- -3.412 -3.198 -0.208 RESID 205 (I): -0.425 -0.080 ----- -3.020 ----- 0.015 RESID 206 (T): -0.106 0.298 ----- -2.537 -1.365 -0.012 RESID 207 (E): 1.620 -0.079 ----- -1.806 -1.667 0.567 RESID 208 (K): -1.293 0.161 ----- -2.593 -0.469 -0.051 RESID 209 (I): -2.617 -0.018 ----- -3.786 -2.499 -0.117 RESID 210 (Y): -0.327 -0.035 ----- -0.990 -3.668 0.394 RESID 211 (V): -1.227 0.005 ----- -3.594 -1.758 -0.412 RESID 212 (P): ----- 0.478 ----- -1.906 -4.568 ----- RESID 213 (K): 5.961 -0.116 ----- -3.687 -1.260 0.650 RESID 214 (N): -0.362 -0.142 ----- -2.239 -2.685 0.339 RESID 215 (E): 1.668 -0.241 ----- -1.479 -2.823 -0.389 RESID 216 (Y): -2.059 -0.036 ----- -2.955 -1.948 -0.188 RESID 217 (P): ----- -0.029 ----- ----- -2.403 ----- RESID 218 (D): -0.595 0.084 ----- ----- -2.325 0.346 RESID 219 (Y): 0.871 -0.295 ----- -2.159 -3.490 -0.334 RESID 220 (N): 4.783 -0.118 ----- -2.821 -3.267 0.954 RESID 221 (F): 3.333 -0.414 ----- -1.558 ----- -0.301 RESID 222 (V): -1.661 -0.615 ----- -1.273 -2.147 0.010 RESID 223 (G): -3.820 ----- ----- -3.099 ----- 0.012 RESID 224 (R): -2.292 -0.073 ----- -2.302 ----- -0.777 RESID 225 (I): -1.698 -0.311 ----- -2.307 -2.693 -0.829 RESID 226 (L): -2.349 -0.433 ----- -0.291 -3.829 0.093 RESID 227 (G): -0.093 ----- ----- -2.361 ----- 0.312 RESID 228 (P): ----- 0.071 ----- -2.702 -3.469 ----- RESID 229 (R): 1.293 0.279 ----- -3.286 ----- 2.003 RESID 230 (G): 0.996 ----- ----- -1.953 ----- -0.263 RESID 231 (M): -4.432 -0.044 ----- ----- -2.482 -0.065 RESID 232 (T): 5.224 -0.024 ----- -2.137 -3.275 0.361 RESID 233 (A): 3.517 -0.193 ----- -1.504 -3.062 0.014 RESID 234 (K): -1.738 -0.205 ----- ----- ----- 1.038 RESID 235 (Q): 1.803 -0.143 ----- -2.084 -3.006 0.314 RESID 236 (L): 1.165 0.173 ----- -2.002 -2.516 0.184 RESID 237 (E): 3.695 -0.049 ----- -0.958 -2.045 0.680 RESID 238 (Q): 3.026 -0.130 ----- -1.434 -2.720 0.589 RESID 239 (D): -1.829 -0.095 ----- -1.867 -3.096 0.981 RESID 240 (T): -4.141 -0.022 ----- -3.099 -0.461 -0.054 RESID 241 (G): -0.744 ----- ----- -2.133 ----- 0.459 RESID 242 (C): -1.078 0.108 ----- -3.005 ----- 0.181 RESID 243 (K): -0.399 0.054 ----- -2.886 -1.397 0.134 RESID 244 (I): -1.694 0.469 ----- ----- -2.431 0.819 RESID 245 (M): -2.729 0.062 ----- 1.399 ----- 0.463 RESID 246 (V): 6.153 -0.161 ----- -0.307 -6.847 2.107 RESID 247 (R): 5.005 0.116 ----- -3.805 ----- 0.977 RESID 248 (G): ----- ----- ----- -4.925 ----- 1.687 RESID 249 (K): -0.077 -0.000 ----- -2.073 -2.385 0.663 RESID 250 (G): ----- ----- ----- -3.160 ----- 1.363 RESID 251 (S): -1.099 -0.576 ----- -0.738 -2.211 0.616 RESID 252 (M): -0.311 0.534 ----- -3.936 -1.189 0.748 RESID 253 (R): 4.987 -0.484 ----- -0.572 -2.362 0.153 RESID 254 (D): -2.035 ----- ----- ----- -1.781 -0.256 RESID 255 (K): 5.717 -0.015 ----- -1.461 -2.618 0.497 RESID 256 (S): 4.862 0.233 ----- -2.067 -2.772 0.428 RESID 257 (K): 8.317 -0.398 ----- -0.500 -2.970 0.091 RESID 258 (E): 1.122 -0.415 ----- ----- -4.566 0.464 RESID 259 (S): -2.439 -0.460 ----- 0.230 -4.580 -0.463 RESID 260 (A): -2.439 0.216 ----- -3.021 -1.688 -0.823 RESID 263 (G): 1.496 ----- ----- -1.929 ----- 0.544 RESID 264 (K): 0.583 -0.053 ----- -3.423 ----- -0.508 RESID 265 (A): 2.559 -0.303 ----- -0.633 -4.993 0.338 RESID 266 (N): -1.244 -0.125 ----- -0.196 -3.479 0.498 RESID 267 (W): -2.028 -0.130 ----- -1.550 -1.896 0.035 RESID 268 (E): -0.718 0.293 ----- ----- ----- 0.229 RESID 269 (H): -2.478 0.000 ----- -1.370 -1.621 -0.522 RESID 270 (L): 1.704 0.143 ----- -2.390 ----- -0.295 RESID 271 (E): -0.106 0.255 ----- -3.563 -2.184 -0.655 RESID 272 (D): 2.291 0.167 ----- -3.700 -2.318 0.532 RESID 273 (D): -0.951 0.121 ----- -1.839 -2.445 0.176 RESID 274 (L): 2.423 0.326 ----- -1.996 -0.609 -0.072 RESID 275 (H): 1.786 0.298 ----- -1.678 -4.715 0.108 RESID 276 (V): -0.038 0.128 ----- -3.170 ----- 0.373 RESID 277 (L): 1.700 -0.457 ----- ----- -5.057 0.567 RESID 278 (V): 0.788 -0.010 ----- -3.063 ----- 0.212 RESID 279 (Q): -0.820 0.230 ----- -3.401 -1.695 0.302 RESID 280 (C): 3.085 -0.207 ----- ----- -1.942 -0.217 RESID 281 (E): 2.026 0.593 ----- -3.094 -3.340 -0.177 RESID 282 (D): 2.176 -0.139 ----- ----- -3.745 0.730 RESID 283 (T): -0.436 0.096 ----- ----- -2.760 2.133 RESID 284 (E): 2.196 0.079 ----- -1.533 -1.706 0.151 RESID 285 (N): 0.018 -0.212 ----- -2.407 -4.425 0.023 RESID 286 (R): 1.621 -0.157 ----- -1.603 ----- 0.036 RESID 287 (V): -2.974 0.003 ----- -1.936 -3.212 0.269 RESID 288 (H): 0.784 -0.041 ----- -2.635 -3.491 0.007 RESID 289 (I): 0.969 -0.025 ----- -3.262 -1.722 -0.798 RESID 290 (K): 1.352 -0.073 ----- -2.036 -1.314 0.248 RESID 291 (L): -2.745 -0.013 ----- -2.086 -2.097 0.647 RESID 292 (Q): -0.404 -0.098 ----- -1.982 -2.917 -0.429 RESID 293 (A): -0.900 -0.090 ----- -2.154 -3.249 0.064 RESID 294 (A): -0.972 0.023 ----- -2.007 -1.408 -0.060 RESID 295 (L): 3.241 -0.312 ----- -1.734 -2.167 1.033 RESID 296 (E): -1.643 -0.056 ----- -2.418 -2.324 0.283 RESID 297 (Q): -1.007 -0.110 ----- -1.681 ----- -0.416 RESID 298 (V): 2.787 -0.414 ----- -1.074 -2.016 1.005 RESID 299 (K): -2.620 -0.208 ----- -1.761 -2.692 1.089 RESID 300 (K): -0.878 -0.036 ----- -2.039 -2.170 -0.421 RESID 301 (L): -0.231 -0.046 ----- -1.367 -3.098 -0.005 RESID 302 (L): -1.535 -0.069 ----- -3.495 ----- -0.148 RESID 303 (I): -1.833 0.029 ----- -2.401 -1.898 -0.628 RESID 304 (P): ----- -0.848 ----- -2.347 -3.035 ----- RESID 305 (A): 5.803 -0.193 ----- -2.365 -3.803 -0.611 RESID 306 (P): ----- -0.089 ----- -1.587 -2.983 ----- RESID 307 (E): 2.232 -0.031 ----- -1.413 -2.200 0.256 RESID 308 (G): -0.133 ----- ----- -2.942 ----- -0.793 RESID 309 (T): -0.778 ----- ----- ----- -2.293 0.316 RESID 310 (D): 0.572 -0.410 ----- ----- -2.572 0.263 RESID 311 (E): 4.099 -0.016 ----- -2.632 -2.356 -0.424 RESID 312 (L): 0.935 -0.020 ----- -1.417 -2.946 0.235 RESID 313 (K): 8.031 -0.173 ----- -1.082 ----- 0.081 RESID 314 (R): -1.845 -0.478 ----- -1.031 -2.981 0.240 RESID 315 (K): -1.434 -0.158 ----- ----- -1.914 -0.047 RESID 316 (Q): 1.036 -0.204 ----- -2.027 ----- 0.183 RESID 317 (L): -2.894 -0.368 ----- -1.923 ----- 0.782 RESID 318 (M): 4.270 -0.085 ----- ----- -2.153 0.709 RESID 319 (E): 0.245 -0.253 ----- -1.675 -3.620 0.935 RESID 320 (L): -1.953 -0.271 ----- -3.011 -1.317 0.646 RESID 321 (A): 1.265 -0.438 ----- -3.019 -3.550 -0.470 RESID 322 (I): 1.776 -0.280 ----- 0.431 -2.130 0.678 RESID 323 (I): 0.937 -0.050 ----- -1.752 -2.544 0.091 RESID 324 (N): -0.889 -0.035 ----- ----- -2.495 0.527 RESID 325 (G): 1.574 ----- ----- -1.685 ----- 0.111 RESID 326 (T): -5.592 0.094 ----- -3.129 ----- 0.503 RESID 327 (Y): 1.542 -0.055 ----- -1.114 -2.747 -0.259 RESID 328 (R): 7.270 0.089 ----- -3.604 -2.583 0.794 RESID 329 (P): ----- -0.295 ----- -3.287 -3.188 ----- RESID 330 (M): 4.482 0.201 ----- -3.425 -1.454 0.299 RESID 331 (K): 2.417 -0.342 ----- -1.963 -3.811 -0.141 RESID 332 (S): 3.008 -0.218 ----- ----- -3.912 -0.384 RESID 333 (P): ----- -0.014 ----- -2.322 -2.796 ----- RESID 334 (N): 2.299 0.328 ----- -4.524 -1.743 -0.127 RESID 335 (P): ----- -0.066 ----- -2.077 ----- ----- DATA CS_STAT_INFO N RMS: 2.710 ppm Count: 126 Average Difference: -0.607 +/- 2.652 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 145 Average Difference: 0.025 +/- 0.271 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: 2.403 ppm Count: 120 Average Difference: 2.175 +/- 1.024 ppm DATA CS_STAT_INFO CB RMS: 2.836 ppm Count: 107 Average Difference: 2.652 +/- 1.011 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 128 Average Difference: -0.210 +/- 0.567 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 196 (P): HA 4.520 4.520 4.576 -0.056 RESID 196 (P): CA 59.450 59.450 62.386 -2.936 RESID 196 (P): CB 29.740 29.740 32.565 -2.825 RESID 197 (E): N 120.775 120.775 119.012 1.763 RESID 197 (E): HA 4.403 4.403 4.375 0.028 RESID 197 (E): CA 52.272 52.272 55.266 -2.994 RESID 197 (E): CB 26.014 26.014 29.481 -3.467 RESID 197 (E): H 8.420 8.420 8.405 0.015 RESID 198 (P): HA 4.293 4.293 4.343 -0.050 RESID 198 (P): CA 61.523 61.523 62.933 -1.410 RESID 198 (P): CB 29.844 29.844 32.769 -2.925 RESID 199 (A): N 123.905 123.905 124.085 -0.180 RESID 199 (A): HA 4.548 4.548 4.711 -0.163 RESID 199 (A): CA 49.701 49.701 50.972 -1.271 RESID 199 (A): CB 18.693 18.693 20.576 -1.883 RESID 199 (A): H 7.598 7.598 8.253 -0.655 RESID 200 (G): N 109.462 109.462 105.476 3.986 RESID 200 (G): CA 41.807 41.807 45.242 -3.435 RESID 200 (G): H 8.490 8.490 8.760 -0.270 RESID 201 (D): N 119.091 119.091 119.719 -0.628 RESID 201 (D): HA 4.594 4.594 4.883 -0.289 RESID 201 (D): CA 51.689 51.689 53.368 -1.679 RESID 201 (D): CB 39.128 39.128 43.792 -4.665 RESID 201 (D): H 8.568 8.568 7.967 0.601 RESID 202 (M): N 119.572 119.572 120.566 -0.994 RESID 202 (M): HA 4.245 4.245 4.551 -0.306 RESID 202 (M): CA 53.090 53.090 53.769 -0.679 RESID 202 (M): CB 30.395 30.395 32.398 -2.003 RESID 202 (M): H 8.448 8.448 8.421 0.027 RESID 203 (I): N 123.952 123.952 123.170 0.782 RESID 203 (I): HA 4.514 4.514 4.654 -0.140 RESID 203 (I): CA 57.199 57.199 59.100 -1.901 RESID 203 (I): CB 38.868 38.868 40.839 -1.971 RESID 203 (I): H 8.761 8.761 8.900 -0.139 RESID 204 (S): N 116.306 116.306 118.127 -1.821 RESID 204 (S): HA 5.443 5.443 5.359 0.084 RESID 204 (S): CA 53.196 53.196 56.643 -3.447 RESID 204 (S): CB 61.597 61.597 64.768 -3.171 RESID 204 (S): H 8.031 8.031 8.258 -0.227 RESID 205 (I): N 126.202 126.202 126.723 -0.521 RESID 205 (I): HA 4.587 4.587 4.668 -0.081 RESID 205 (I): CA 57.379 57.379 60.372 -2.993 RESID 205 (I): H 8.885 8.885 8.887 -0.002 RESID 206 (T): N 117.531 117.531 117.515 0.016 RESID 206 (T): HA 5.401 5.401 5.087 0.314 RESID 206 (T): CA 57.951 57.951 60.450 -2.499 RESID 206 (T): CB 69.033 69.033 70.392 -1.359 RESID 206 (T): H 8.191 8.191 8.199 -0.008 RESID 207 (E): N 125.429 125.429 123.883 1.546 RESID 207 (E): HA 4.665 4.665 4.730 -0.065 RESID 207 (E): CA 52.426 52.426 54.180 -1.754 RESID 207 (E): CB 31.341 31.341 32.728 -1.387 RESID 207 (E): H 9.087 9.087 8.482 0.605 RESID 208 (K): N 123.082 123.082 124.024 -0.942 RESID 208 (K): HA 5.125 5.125 4.764 0.361 RESID 208 (K): CA 52.331 52.331 54.957 -2.626 RESID 208 (K): CB 32.992 32.992 33.069 -0.077 RESID 208 (K): H 8.512 8.512 8.576 -0.064 RESID 209 (I): N 125.011 125.011 127.854 -2.843 RESID 209 (I): HA 4.402 4.402 4.432 -0.030 RESID 209 (I): CA 56.865 56.865 60.709 -3.845 RESID 209 (I): CB 38.232 38.232 40.510 -2.278 RESID 209 (I): H 9.013 9.013 9.061 -0.048 RESID 210 (Y): N 126.042 126.042 126.337 -0.295 RESID 210 (Y): HA 4.409 4.409 4.456 -0.047 RESID 210 (Y): CA 58.038 58.038 59.067 -1.029 RESID 210 (Y): CB 35.578 35.578 39.249 -3.671 RESID 210 (Y): H 9.007 9.007 8.703 0.304 RESID 211 (V): N 122.127 122.127 124.402 -2.275 RESID 211 (V): HA 3.972 3.972 4.014 -0.042 RESID 211 (V): CA 56.961 56.961 60.831 -3.870 RESID 211 (V): CB 30.205 30.205 31.727 -1.522 RESID 211 (V): H 7.831 7.831 8.219 -0.388 RESID 212 (P): HA 5.042 5.042 4.542 0.500 RESID 212 (P): CA 60.929 60.929 62.985 -2.056 RESID 212 (P): CB 25.418 25.418 29.867 -4.449 RESID 213 (K): N 124.972 124.972 118.397 6.575 RESID 213 (K): HA 4.243 4.243 4.351 -0.108 RESID 213 (K): CA 55.431 55.431 58.919 -3.488 RESID 213 (K): CB 30.209 30.209 31.366 -1.157 RESID 213 (K): H 8.568 8.568 7.861 0.707 RESID 214 (N): N 115.132 115.132 116.262 -1.130 RESID 214 (N): HA 4.461 4.461 4.659 -0.198 RESID 214 (N): CA 52.661 52.661 54.955 -2.294 RESID 214 (N): CB 35.061 35.061 38.335 -3.274 RESID 214 (N): H 8.696 8.696 8.436 0.260 RESID 215 (E): N 118.788 118.788 117.198 1.590 RESID 215 (E): HA 3.974 3.974 4.259 -0.285 RESID 215 (E): CA 55.537 55.537 56.847 -1.310 RESID 215 (E): CB 28.048 28.048 30.443 -2.395 RESID 215 (E): H 7.708 7.708 8.127 -0.419 RESID 216 (Y): N 115.941 115.941 118.478 -2.537 RESID 216 (Y): HA 5.075 5.075 5.131 -0.056 RESID 216 (Y): CA 52.336 52.336 55.152 -2.816 RESID 216 (Y): CB 36.207 36.207 38.257 -2.050 RESID 216 (Y): H 7.333 7.333 7.493 -0.160 RESID 217 (P): HA 4.723 4.723 4.729 -0.006 RESID 217 (P): CB 29.600 29.600 32.287 -2.687 RESID 218 (D): N 116.369 116.369 116.470 -0.101 RESID 218 (D): HA 4.806 4.806 4.717 0.089 RESID 218 (D): CB 38.614 38.614 41.075 -2.461 RESID 218 (D): H 8.612 8.612 8.420 0.192 RESID 219 (Y): N 122.283 122.283 121.670 0.613 RESID 219 (Y): HA 4.200 4.200 4.465 -0.265 RESID 219 (Y): CA 55.811 55.811 58.112 -2.301 RESID 219 (Y): CB 37.281 37.281 40.267 -2.986 RESID 219 (Y): H 7.482 7.482 7.784 -0.302 RESID 220 (N): N 126.813 126.813 123.291 3.522 RESID 220 (N): HA 4.665 4.665 4.784 -0.119 RESID 220 (N): CA 48.256 48.256 50.935 -2.679 RESID 220 (N): CB 33.860 33.860 37.419 -3.559 RESID 220 (N): H 8.305 8.305 7.393 0.912 RESID 221 (F): N 124.085 124.085 122.659 1.426 RESID 221 (F): HA 4.009 4.009 4.496 -0.487 RESID 221 (F): CA 59.829 59.829 61.001 -1.172 RESID 221 (F): H 8.037 8.037 8.606 -0.569 RESID 222 (V): N 116.566 116.566 119.509 -2.943 RESID 222 (V): HA 3.094 3.094 3.555 -0.461 RESID 222 (V): CA 65.205 65.205 66.076 -0.871 RESID 222 (V): CB 29.151 29.151 31.243 -2.092 RESID 222 (V): H 8.198 8.198 8.155 0.042 RESID 223 (G): N 102.649 102.649 106.573 -3.924 RESID 223 (G): CA 43.339 43.339 46.446 -3.107 RESID 223 (G): H 7.674 7.674 8.416 -0.742 RESID 224 (R): N 119.227 119.227 122.207 -2.980 RESID 224 (R): HA 4.188 4.188 4.548 -0.360 RESID 224 (R): CA 54.847 54.847 57.293 -2.446 RESID 224 (R): H 6.626 6.626 7.477 -0.851 RESID 225 (I): N 116.401 116.401 117.851 -1.450 RESID 225 (I): HA 3.611 3.611 3.982 -0.371 RESID 225 (I): CA 60.810 60.810 63.215 -2.405 RESID 225 (I): CB 36.034 36.034 38.775 -2.741 RESID 225 (I): H 7.353 7.353 8.092 -0.739 RESID 226 (L): N 113.863 113.863 116.369 -2.506 RESID 226 (L): HA 3.817 3.817 4.252 -0.435 RESID 226 (L): CA 54.884 54.884 55.310 -0.426 RESID 226 (L): CB 38.696 38.696 42.610 -3.914 RESID 226 (L): H 7.466 7.466 7.521 -0.055 RESID 227 (G): N 105.825 105.825 105.756 0.069 RESID 227 (G): CA 41.976 41.976 44.356 -2.380 RESID 227 (G): H 7.998 7.998 7.811 0.187 RESID 228 (P): HA 4.587 4.587 4.496 0.091 RESID 228 (P): CA 60.393 60.393 63.433 -3.040 RESID 228 (P): CB 28.263 28.263 31.705 -3.442 RESID 229 (R): N 122.741 122.741 121.239 1.502 RESID 229 (R): HA 4.157 4.157 3.913 0.243 RESID 229 (R): CA 53.711 53.711 56.911 -3.200 RESID 229 (R): H 11.042 11.042 8.949 2.093 RESID 230 (G): N 105.308 105.308 104.199 1.109 RESID 230 (G): CA 43.870 43.870 45.730 -1.860 RESID 230 (G): H 7.963 7.963 8.081 -0.118 RESID 231 (M): N 115.436 115.436 119.767 -4.331 RESID 231 (M): HA 4.060 4.060 4.110 -0.050 RESID 231 (M): CB 30.186 30.186 32.634 -2.448 RESID 231 (M): H 8.273 8.273 8.436 -0.163 RESID 232 (T): N 120.097 120.097 114.460 5.637 RESID 232 (T): HA 4.064 4.064 4.155 -0.091 RESID 232 (T): CA 64.205 64.205 65.979 -1.774 RESID 232 (T): CB 64.934 64.934 68.620 -3.686 RESID 232 (T): H 8.243 8.243 7.924 0.319 RESID 233 (A): N 128.050 128.050 124.859 3.191 RESID 233 (A): HA 3.983 3.983 4.165 -0.182 RESID 233 (A): CA 53.223 53.223 54.816 -1.593 RESID 233 (A): CB 15.405 15.405 18.516 -3.111 RESID 233 (A): H 7.596 7.596 7.683 -0.087 RESID 234 (K): N 116.387 116.387 117.995 -1.608 RESID 234 (K): HA 4.178 4.178 4.166 0.012 RESID 234 (K): H 8.600 8.600 7.920 0.680 RESID 235 (Q): N 120.486 120.486 119.188 1.298 RESID 235 (Q): HA 3.995 3.995 4.151 -0.156 RESID 235 (Q): CA 56.028 56.028 58.407 -2.379 RESID 235 (Q): CB 25.560 25.560 28.669 -3.109 RESID 235 (Q): H 8.021 8.021 7.563 0.458 RESID 236 (L): N 121.862 121.862 120.704 1.158 RESID 236 (L): HA 4.255 4.255 4.202 0.053 RESID 236 (L): CA 55.757 55.757 57.466 -1.709 RESID 236 (L): CB 39.622 39.622 41.656 -2.034 RESID 236 (L): H 7.971 7.971 7.603 0.368 RESID 237 (E): N 122.004 122.004 117.398 4.606 RESID 237 (E): HA 4.174 4.174 4.379 -0.205 RESID 237 (E): CA 57.396 57.396 58.144 -0.748 RESID 237 (E): CB 27.425 27.425 29.450 -2.025 RESID 237 (E): H 8.571 8.571 7.854 0.717 RESID 238 (Q): N 120.043 120.043 117.867 2.176 RESID 238 (Q): HA 4.060 4.060 4.209 -0.149 RESID 238 (Q): CA 56.174 56.174 57.882 -1.708 RESID 238 (Q): CB 25.974 25.974 28.632 -2.658 RESID 238 (Q): H 8.168 8.168 7.627 0.541 RESID 239 (D): N 118.520 118.520 121.699 -3.179 RESID 239 (D): HA 4.489 4.489 4.544 -0.055 RESID 239 (D): CA 54.491 54.491 55.981 -1.490 RESID 239 (D): CB 38.590 38.590 41.504 -2.914 RESID 239 (D): H 8.830 8.830 7.984 0.846 RESID 240 (T): N 105.737 105.737 108.245 -2.508 RESID 240 (T): HA 4.462 4.462 4.590 -0.128 RESID 240 (T): CA 59.548 59.548 62.261 -2.713 RESID 240 (T): CB 70.045 70.045 70.320 -0.275 RESID 240 (T): H 7.927 7.927 7.805 0.122 RESID 241 (G): N 111.220 111.220 111.533 -0.313 RESID 241 (G): CA 43.996 43.996 46.022 -2.026 RESID 241 (G): H 8.273 8.273 7.984 0.289 RESID 242 (C): N 117.075 117.075 118.896 -1.821 RESID 242 (C): HA 4.975 4.975 4.866 0.109 RESID 242 (C): CA 55.698 55.698 59.082 -3.384 RESID 242 (C): H 7.609 7.609 7.491 0.118 RESID 243 (K): N 120.980 120.980 121.630 -0.650 RESID 243 (K): HA 4.628 4.628 4.609 0.019 RESID 243 (K): CA 52.337 52.337 55.483 -3.146 RESID 243 (K): CB 32.166 32.166 34.481 -2.315 RESID 243 (K): H 8.800 8.800 8.696 0.104 RESID 244 (I): N 124.101 124.101 126.310 -2.209 RESID 244 (I): HA 4.893 4.893 4.542 0.351 RESID 244 (I): CB 37.021 37.021 39.581 -2.559 RESID 244 (I): H 9.368 9.368 8.511 0.857 RESID 245 (M): N 124.778 124.778 127.254 -2.476 RESID 245 (M): HA 4.895 4.895 4.755 0.140 RESID 245 (M): CA 56.592 56.592 55.095 1.497 RESID 245 (M): H 8.938 8.938 8.469 0.469 RESID 246 (V): N 128.323 128.323 122.738 5.585 RESID 246 (V): HA 4.519 4.519 4.770 -0.251 RESID 246 (V): CA 60.826 60.826 61.248 -0.422 RESID 246 (V): CB 27.942 27.942 34.603 -6.661 RESID 246 (V): H 10.519 10.519 8.495 2.024 RESID 247 (R): N 131.251 131.251 125.300 5.951 RESID 247 (R): HA 4.564 4.564 4.882 -0.318 RESID 247 (R): CA 50.885 50.885 53.870 -2.986 RESID 247 (R): H 8.823 8.823 8.077 0.746 RESID 248 (G): CA 40.579 40.579 45.255 -4.676 RESID 248 (G): H 9.651 9.651 8.141 1.510 RESID 249 (K): N 121.902 121.902 122.937 -1.035 RESID 249 (K): HA 4.175 4.175 4.163 0.012 RESID 249 (K): CA 56.147 56.147 57.489 -1.342 RESID 249 (K): CB 30.081 30.081 32.738 -2.657 RESID 249 (K): H 9.021 9.021 8.376 0.645 RESID 250 (G): CA 42.573 42.573 45.731 -3.158 RESID 250 (G): H 9.642 9.642 9.178 0.464 RESID 251 (S): N 114.341 114.341 114.307 0.034 RESID 251 (S): HA 4.010 4.010 4.284 -0.274 RESID 251 (S): CA 57.346 57.346 60.221 -2.875 RESID 251 (S): CB 60.867 60.867 63.525 -2.658 RESID 251 (S): H 8.394 8.394 7.909 0.485 RESID 252 (M): N 120.894 120.894 117.420 3.474 RESID 252 (M): HA 4.912 4.912 4.696 0.216 RESID 252 (M): CA 52.648 52.648 54.983 -2.335 RESID 252 (M): CB 31.516 31.516 35.722 -4.206 RESID 252 (M): H 8.069 8.069 7.335 0.734 RESID 253 (R): N 123.655 123.655 118.266 5.389 RESID 253 (R): HA 4.161 4.161 4.553 -0.392 RESID 253 (R): CA 55.130 55.130 56.536 -1.406 RESID 253 (R): CB 27.905 27.905 31.632 -3.727 RESID 253 (R): H 8.603 8.603 8.363 0.240 RESID 254 (D): N 118.471 118.471 119.087 -0.616 RESID 254 (D): CB 38.398 38.398 41.162 -2.764 RESID 254 (D): H 8.131 8.131 8.204 -0.073 RESID 255 (K): N 124.590 124.590 120.232 4.358 RESID 255 (K): HA 4.215 4.215 4.452 -0.237 RESID 255 (K): CA 55.313 55.313 56.637 -1.324 RESID 255 (K): CB 29.873 29.873 31.723 -1.849 RESID 255 (K): H 8.484 8.484 8.378 0.106 RESID 256 (S): N 116.799 116.799 116.047 0.752 RESID 256 (S): HA 4.335 4.335 4.306 0.029 RESID 256 (S): CA 57.958 57.958 60.625 -2.667 RESID 256 (S): CB 60.238 60.238 62.682 -2.444 RESID 256 (S): H 8.425 8.425 8.402 0.024 RESID 257 (K): N 123.862 123.862 118.087 5.775 RESID 257 (K): HA 4.135 4.135 4.389 -0.254 RESID 257 (K): CA 55.503 55.503 57.418 -1.915 RESID 257 (K): CB 30.002 30.002 32.440 -2.438 RESID 257 (K): H 7.896 7.896 7.582 0.314 RESID 258 (E): N 121.213 121.213 119.773 1.440 RESID 258 (E): HA 4.039 4.039 4.322 -0.283 RESID 258 (E): CB 27.541 27.541 30.501 -2.960 RESID 258 (E): H 8.088 8.088 7.923 0.165 RESID 259 (S): N 113.805 113.805 114.953 -1.148 RESID 259 (S): HA 4.180 4.180 4.665 -0.485 RESID 259 (S): CA 57.840 57.840 58.505 -0.665 RESID 259 (S): CB 60.505 60.505 64.056 -3.551 RESID 259 (S): H 8.088 8.088 7.705 0.383 RESID 260 (A): N 122.760 122.760 122.779 -0.019 RESID 260 (A): HA 4.139 4.139 4.084 0.055 RESID 260 (A): CA 50.798 50.798 53.740 -2.942 RESID 260 (A): CB 15.881 15.881 17.984 -2.103 RESID 260 (A): H 7.727 7.727 8.869 -1.142 RESID 263 (G): N 112.290 112.290 106.829 5.461 RESID 263 (G): CA 42.713 42.713 46.040 -3.327 RESID 263 (G): H 8.937 8.937 7.501 1.436 RESID 264 (K): N 120.287 120.287 118.903 1.384 RESID 264 (K): HA 4.361 4.361 4.572 -0.211 RESID 264 (K): CA 52.901 52.901 54.984 -2.083 RESID 264 (K): H 7.859 7.859 7.616 0.243 RESID 265 (A): N 125.635 125.635 121.305 4.330 RESID 265 (A): HA 4.207 4.207 4.819 -0.612 RESID 265 (A): CA 50.709 50.709 50.994 -0.285 RESID 265 (A): CB 15.840 15.840 21.159 -5.319 RESID 265 (A): H 8.433 8.433 8.414 0.019 RESID 266 (N): N 115.845 115.845 116.817 -0.972 RESID 266 (N): HA 4.576 4.576 4.773 -0.197 RESID 266 (N): CA 52.589 52.589 53.415 -0.826 RESID 266 (N): CB 35.424 35.424 39.063 -3.639 RESID 266 (N): H 8.666 8.666 8.489 0.177 RESID 267 (W): N 120.265 120.265 119.161 1.104 RESID 267 (W): HA 4.581 4.581 4.972 -0.391 RESID 267 (W): CA 54.477 54.477 55.722 -1.245 RESID 267 (W): CB 25.853 25.853 29.765 -3.912 RESID 267 (W): H 8.107 8.107 7.680 0.427 RESID 268 (E): N 117.073 117.073 120.139 -3.066 RESID 268 (E): HA 4.100 4.100 4.433 -0.333 RESID 268 (E): H 8.122 8.122 8.722 -0.600 RESID 269 (H): N 117.078 117.078 118.819 -1.741 RESID 269 (H): HA 4.615 4.615 4.767 -0.152 RESID 269 (H): CA 54.621 54.621 54.297 0.324 RESID 269 (H): CB 28.133 28.133 28.523 -0.390 RESID 269 (H): H 8.123 8.123 8.752 -0.629 RESID 270 (L): N 119.587 119.587 118.649 0.938 RESID 270 (L): HA 4.078 4.078 4.245 -0.167 RESID 270 (L): CA 53.396 53.396 55.825 -2.429 RESID 270 (L): H 7.414 7.414 7.964 -0.550 RESID 271 (E): N 116.068 116.068 113.973 2.095 RESID 271 (E): HA 4.426 4.426 4.278 0.148 RESID 271 (E): CA 53.353 53.353 54.859 -1.506 RESID 271 (E): CB 27.355 27.355 29.768 -2.413 RESID 271 (E): H 7.823 7.823 7.957 -0.134 RESID 272 (D): N 121.904 121.904 121.231 0.673 RESID 272 (D): HA 4.954 4.954 4.705 0.249 RESID 272 (D): CA 49.338 49.338 53.517 -4.179 RESID 272 (D): CB 40.693 40.693 42.838 -2.145 RESID 272 (D): H 8.203 8.203 7.753 0.450 RESID 273 (D): N 121.414 121.414 120.343 1.071 RESID 273 (D): HA 4.834 4.834 4.627 0.207 RESID 273 (D): CA 52.365 52.365 54.880 -2.515 RESID 273 (D): CB 39.709 39.709 41.722 -2.013 RESID 273 (D): H 8.676 8.676 8.508 0.168 RESID 274 (L): N 122.979 122.979 121.134 1.845 RESID 274 (L): HA 4.630 4.630 4.390 0.240 RESID 274 (L): CA 54.081 54.081 56.289 -2.208 RESID 274 (L): CB 39.565 39.565 40.923 -1.359 RESID 274 (L): H 8.482 8.482 8.586 -0.104 RESID 275 (H): N 123.752 123.752 120.867 2.885 RESID 275 (H): HA 5.149 5.149 4.815 0.334 RESID 275 (H): CA 52.690 52.690 54.381 -1.691 RESID 275 (H): CB 28.687 28.687 33.318 -4.631 RESID 275 (H): H 9.203 9.203 9.106 0.097 RESID 276 (V): N 118.465 118.465 118.664 -0.199 RESID 276 (V): HA 4.609 4.609 4.632 -0.023 RESID 276 (V): CA 57.835 57.835 60.993 -3.159 RESID 276 (V): H 9.069 9.069 8.816 0.253 RESID 277 (L): N 127.820 127.820 125.689 2.131 RESID 277 (L): HA 5.139 5.139 5.583 -0.444 RESID 277 (L): CB 42.009 42.009 47.065 -5.056 RESID 277 (L): H 9.537 9.537 8.944 0.593 RESID 278 (V): N 124.227 124.227 123.461 0.766 RESID 278 (V): HA 4.855 4.855 4.839 0.016 RESID 278 (V): CA 58.076 58.076 61.247 -3.171 RESID 278 (V): H 8.849 8.849 8.379 0.470 RESID 279 (Q): N 126.897 126.897 127.070 -0.173 RESID 279 (Q): HA 5.404 5.404 5.181 0.223 RESID 279 (Q): CA 51.082 51.082 54.690 -3.608 RESID 279 (Q): CB 30.449 30.449 32.357 -1.908 RESID 279 (Q): H 8.982 8.982 8.791 0.191 RESID 280 (C): N 125.882 125.882 123.080 2.802 RESID 280 (C): HA 4.689 4.689 4.863 -0.174 RESID 280 (C): CB 28.581 28.581 31.113 -2.533 RESID 280 (C): H 8.965 8.965 9.260 -0.295 RESID 281 (E): N 128.541 128.541 125.456 3.085 RESID 281 (E): HA 5.693 5.693 5.131 0.562 RESID 281 (E): CA 51.662 51.662 54.925 -3.263 RESID 281 (E): CB 29.476 29.476 32.847 -3.371 RESID 281 (E): H 8.419 8.419 8.728 -0.309 RESID 282 (D): N 124.692 124.692 122.576 2.116 RESID 282 (D): HA 4.723 4.723 4.818 -0.095 RESID 282 (D): CB 40.341 40.341 43.892 -3.551 RESID 282 (D): H 8.868 8.868 8.309 0.559 RESID 283 (T): N 112.725 112.725 112.975 -0.250 RESID 283 (T): HA 4.723 4.723 4.719 0.004 RESID 283 (T): CB 67.165 67.165 69.743 -2.578 RESID 283 (T): H 10.519 10.519 8.266 2.253 RESID 284 (E): N 122.988 122.988 121.231 1.757 RESID 284 (E): HA 3.999 3.999 3.925 0.074 RESID 284 (E): CA 57.597 57.597 59.248 -1.651 RESID 284 (E): CB 27.567 27.567 29.306 -1.739 RESID 284 (E): H 9.108 9.108 8.911 0.197 RESID 285 (N): N 113.320 113.320 112.645 0.675 RESID 285 (N): HA 4.562 4.562 4.803 -0.241 RESID 285 (N): CA 51.484 51.484 53.662 -2.178 RESID 285 (N): CB 34.389 34.389 38.729 -4.340 RESID 285 (N): H 8.281 8.281 8.122 0.159 RESID 286 (R): N 118.847 118.847 118.231 0.616 RESID 286 (R): HA 4.393 4.393 4.519 -0.126 RESID 286 (R): CA 54.707 54.707 56.627 -1.920 RESID 286 (R): H 7.847 7.847 7.732 0.115 RESID 287 (V): N 118.440 118.440 121.145 -2.705 RESID 287 (V): HA 3.697 3.697 3.677 0.020 RESID 287 (V): CA 63.027 63.027 64.887 -1.860 RESID 287 (V): CB 28.764 28.764 31.906 -3.142 RESID 287 (V): H 8.353 8.353 8.171 0.182 RESID 288 (H): N 119.101 119.101 118.348 0.753 RESID 288 (H): HA 4.285 4.285 4.339 -0.054 RESID 288 (H): CA 56.820 56.820 59.459 -2.639 RESID 288 (H): CB 25.934 25.934 29.411 -3.477 RESID 288 (H): H 8.090 8.090 8.085 0.005 RESID 289 (I): N 121.103 121.103 120.237 0.866 RESID 289 (I): HA 3.738 3.738 3.765 -0.027 RESID 289 (I): CA 61.959 61.959 65.231 -3.272 RESID 289 (I): CB 35.986 35.986 37.693 -1.707 RESID 289 (I): H 7.320 7.320 7.986 -0.666 RESID 290 (K): N 120.504 120.504 119.274 1.230 RESID 290 (K): HA 4.010 4.010 4.074 -0.064 RESID 290 (K): CA 57.206 57.206 59.327 -2.120 RESID 290 (K): CB 31.015 31.015 32.319 -1.304 RESID 290 (K): H 7.804 7.804 7.534 0.270 RESID 291 (L): N 119.933 119.933 122.505 -2.572 RESID 291 (L): HA 4.102 4.102 4.128 -0.026 RESID 291 (L): CA 55.616 55.616 57.660 -2.044 RESID 291 (L): CB 39.739 39.739 41.887 -2.148 RESID 291 (L): H 8.192 8.192 7.562 0.630 RESID 292 (Q): N 116.950 116.950 117.453 -0.503 RESID 292 (Q): HA 3.929 3.929 4.046 -0.117 RESID 292 (Q): CA 56.535 56.535 58.510 -1.975 RESID 292 (Q): CB 25.256 25.256 28.222 -2.966 RESID 292 (Q): H 8.014 8.014 8.452 -0.438 RESID 293 (A): N 120.597 120.597 121.708 -1.111 RESID 293 (A): HA 4.232 4.232 4.394 -0.162 RESID 293 (A): CA 52.279 52.279 54.387 -2.108 RESID 293 (A): CB 15.245 15.245 18.523 -3.278 RESID 293 (A): H 7.565 7.565 7.647 -0.082 RESID 294 (A): N 121.033 121.033 122.140 -1.107 RESID 294 (A): HA 4.073 4.073 4.043 0.030 RESID 294 (A): CA 53.013 53.013 55.075 -2.062 RESID 294 (A): CB 17.471 17.471 18.830 -1.359 RESID 294 (A): H 7.873 7.873 7.846 0.027 RESID 295 (L): N 118.354 118.354 116.391 1.963 RESID 295 (L): HA 3.811 3.811 4.123 -0.312 RESID 295 (L): CA 55.744 55.744 57.586 -1.842 RESID 295 (L): CB 38.901 38.901 41.016 -2.115 RESID 295 (L): H 8.913 8.913 7.955 0.958 RESID 296 (E): N 116.959 116.959 119.688 -2.729 RESID 296 (E): HA 3.962 3.962 4.021 -0.059 RESID 296 (E): CA 56.782 56.782 59.145 -2.363 RESID 296 (E): CB 26.745 26.745 29.110 -2.365 RESID 296 (E): H 7.982 7.982 7.999 -0.017 RESID 297 (Q): N 116.810 116.810 118.145 -1.335 RESID 297 (Q): HA 4.073 4.073 4.185 -0.112 RESID 297 (Q): CA 56.281 56.281 58.064 -1.783 RESID 297 (Q): H 7.362 7.362 7.659 -0.297 RESID 298 (V): N 119.803 119.803 116.950 2.853 RESID 298 (V): HA 3.473 3.473 3.906 -0.433 RESID 298 (V): CA 64.317 64.317 65.716 -1.399 RESID 298 (V): CB 28.926 28.926 31.312 -2.386 RESID 298 (V): H 8.416 8.416 7.619 0.797 RESID 299 (K): N 117.554 117.554 120.190 -2.636 RESID 299 (K): HA 3.733 3.733 4.116 -0.383 RESID 299 (K): CA 58.077 58.077 58.845 -0.768 RESID 299 (K): CB 29.544 29.544 31.937 -2.393 RESID 299 (K): H 8.618 8.618 7.860 0.758 RESID 300 (K): N 116.590 116.590 117.039 -0.449 RESID 300 (K): HA 4.040 4.040 4.190 -0.150 RESID 300 (K): CA 56.469 56.469 58.061 -1.592 RESID 300 (K): CB 29.910 29.910 32.772 -2.862 RESID 300 (K): H 7.196 7.196 7.578 -0.382 RESID 301 (L): N 117.551 117.551 118.095 -0.544 RESID 301 (L): HA 4.257 4.257 4.241 0.016 RESID 301 (L): CA 53.245 53.245 55.038 -1.793 RESID 301 (L): CB 39.570 39.570 42.645 -3.075 RESID 301 (L): H 7.470 7.470 7.653 -0.183 RESID 302 (L): N 116.885 116.885 118.186 -1.301 RESID 302 (L): HA 4.376 4.376 4.455 -0.079 RESID 302 (L): CA 52.181 52.181 55.941 -3.760 RESID 302 (L): H 7.316 7.316 7.354 -0.038 RESID 303 (I): N 117.289 117.289 119.637 -2.348 RESID 303 (I): HA 4.313 4.313 4.251 0.062 RESID 303 (I): CA 55.028 55.028 57.707 -2.679 RESID 303 (I): CB 36.552 36.552 38.377 -1.825 RESID 303 (I): H 6.791 6.791 7.399 -0.608 RESID 304 (P): HA 3.586 3.586 4.346 -0.760 RESID 304 (P): CA 60.079 60.079 62.383 -2.304 RESID 304 (P): CB 28.980 28.980 31.973 -2.993 RESID 305 (A): N 126.481 126.481 120.784 5.697 RESID 305 (A): HA 4.576 4.576 4.751 -0.175 RESID 305 (A): CA 47.390 47.390 49.919 -2.529 RESID 305 (A): CB 15.595 15.595 19.365 -3.770 RESID 305 (A): H 7.742 7.742 8.480 -0.738 RESID 306 (P): HA 4.364 4.364 4.461 -0.097 RESID 306 (P): CA 60.735 60.735 62.348 -1.613 RESID 306 (P): CB 29.180 29.180 32.253 -3.073 RESID 307 (E): N 124.401 124.401 120.216 4.185 RESID 307 (E): HA 4.052 4.052 4.136 -0.084 RESID 307 (E): CA 55.918 55.918 57.211 -1.293 RESID 307 (E): CB 26.963 26.963 29.497 -2.534 RESID 307 (E): H 8.797 8.797 8.459 0.338 RESID 308 (G): N 112.042 112.042 110.847 1.195 RESID 308 (G): CA 42.933 42.933 45.762 -2.829 RESID 308 (G): H 8.135 8.135 8.856 -0.721 RESID 309 (T): N 108.826 108.826 112.434 -3.608 RESID 309 (T): CB 67.931 67.931 69.173 -1.242 RESID 309 (T): H 7.881 7.881 7.520 0.361 RESID 310 (D): N 123.569 123.569 122.828 0.741 RESID 310 (D): HA 4.441 4.441 4.867 -0.426 RESID 310 (D): CB 38.174 38.174 40.566 -2.392 RESID 310 (D): H 8.454 8.454 8.225 0.229 RESID 311 (E): N 126.501 126.501 122.419 4.082 RESID 311 (E): HA 4.140 4.140 4.105 0.035 RESID 311 (E): CA 55.684 55.684 58.571 -2.887 RESID 311 (E): CB 27.055 27.055 29.414 -2.359 RESID 311 (E): H 8.288 8.288 8.703 -0.415 RESID 312 (L): N 119.889 119.889 119.309 0.580 RESID 312 (L): HA 4.142 4.142 4.208 -0.066 RESID 312 (L): CA 55.352 55.352 56.426 -1.074 RESID 312 (L): CB 38.195 38.195 41.010 -2.815 RESID 312 (L): H 8.069 8.069 7.900 0.169 RESID 313 (K): N 122.866 122.866 118.223 4.643 RESID 313 (K): HA 4.306 4.306 4.323 -0.017 RESID 313 (K): CA 56.044 56.044 57.782 -1.738 RESID 313 (K): H 7.651 7.651 7.857 -0.206 RESID 314 (R): N 118.632 118.632 120.058 -1.426 RESID 314 (R): HA 3.682 3.682 4.170 -0.488 RESID 314 (R): CA 58.003 58.003 59.134 -1.131 RESID 314 (R): CB 27.229 27.229 30.227 -2.998 RESID 314 (R): H 7.833 7.833 7.766 0.067 RESID 315 (K): N 117.264 117.264 119.487 -2.223 RESID 315 (K): HA 3.978 3.978 4.102 -0.124 RESID 315 (K): CB 29.905 29.905 32.103 -2.198 RESID 315 (K): H 7.876 7.876 8.174 -0.298 RESID 316 (Q): N 120.021 120.021 119.299 0.722 RESID 316 (Q): HA 3.968 3.968 4.076 -0.108 RESID 316 (Q): CA 56.546 56.546 59.205 -2.659 RESID 316 (Q): H 8.238 8.238 8.005 0.233 RESID 317 (L): N 116.959 116.959 119.692 -2.733 RESID 317 (L): HA 3.764 3.764 4.105 -0.341 RESID 317 (L): CA 54.973 54.973 56.890 -1.917 RESID 317 (L): H 8.283 8.283 7.771 0.512 RESID 318 (M): N 123.694 123.694 119.859 3.835 RESID 318 (M): HA 3.978 3.978 4.063 -0.085 RESID 318 (M): CB 30.412 30.412 32.511 -2.099 RESID 318 (M): H 8.317 8.317 7.638 0.679 RESID 319 (E): N 120.068 120.068 119.706 0.362 RESID 319 (E): HA 3.782 3.782 4.048 -0.266 RESID 319 (E): CA 57.181 57.181 58.790 -1.609 RESID 319 (E): CB 26.155 26.155 29.340 -3.185 RESID 319 (E): H 8.502 8.502 7.634 0.868 RESID 320 (L): N 118.718 118.718 119.538 -0.820 RESID 320 (L): HA 3.805 3.805 4.066 -0.261 RESID 320 (L): CA 54.995 54.995 58.081 -3.086 RESID 320 (L): CB 40.486 40.486 41.816 -1.330 RESID 320 (L): H 8.579 8.579 8.220 0.359 RESID 321 (A): N 119.375 119.375 121.110 -1.735 RESID 321 (A): HA 4.134 4.134 4.213 -0.079 RESID 321 (A): CA 51.017 51.017 55.157 -4.140 RESID 321 (A): CB 14.921 14.921 18.205 -3.284 RESID 321 (A): H 6.929 6.929 7.434 -0.505 RESID 322 (I): N 120.169 120.169 118.016 2.153 RESID 322 (I): HA 3.640 3.640 3.927 -0.287 RESID 322 (I): CA 62.712 62.712 62.739 -0.027 RESID 322 (I): CB 35.126 35.126 37.112 -1.986 RESID 322 (I): H 7.952 7.952 7.213 0.739 RESID 323 (I): N 121.418 121.418 119.164 2.254 RESID 323 (I): HA 3.723 3.723 3.795 -0.072 RESID 323 (I): CA 62.690 62.690 63.532 -0.842 RESID 323 (I): CB 35.749 35.749 38.583 -2.834 RESID 323 (I): H 8.109 8.109 7.967 0.142 RESID 324 (N): N 116.480 116.480 116.116 0.364 RESID 324 (N): HA 4.727 4.727 4.758 -0.031 RESID 324 (N): CB 36.180 36.180 39.054 -2.874 RESID 324 (N): H 8.458 8.458 7.729 0.729 RESID 325 (G): N 109.407 109.407 108.279 1.128 RESID 325 (G): CA 44.010 44.010 46.133 -2.123 RESID 325 (G): H 7.910 7.910 7.793 0.117 RESID 326 (T): N 110.674 110.674 114.465 -3.791 RESID 326 (T): HA 4.574 4.574 4.408 0.166 RESID 326 (T): CA 57.906 57.906 60.611 -2.705 RESID 326 (T): H 8.757 8.757 7.859 0.898 RESID 327 (Y): N 122.917 122.917 121.369 1.548 RESID 327 (Y): HA 4.263 4.263 4.410 -0.147 RESID 327 (Y): CA 56.562 56.562 57.584 -1.022 RESID 327 (Y): CB 36.024 36.024 38.591 -2.567 RESID 327 (Y): H 7.366 7.366 7.647 -0.281 RESID 328 (R): N 130.680 130.680 122.108 8.572 RESID 328 (R): HA 4.586 4.586 4.541 0.045 RESID 328 (R): CA 49.939 49.939 53.094 -3.155 RESID 328 (R): CB 28.483 28.483 31.463 -2.980 RESID 328 (R): H 9.161 9.161 8.781 0.380 RESID 329 (P): HA 4.229 4.229 4.717 -0.488 RESID 329 (P): CA 60.011 60.011 63.396 -3.385 RESID 329 (P): CB 29.053 29.053 32.057 -3.004 RESID 330 (M): N 122.104 122.104 123.041 -0.937 RESID 330 (M): HA 4.407 4.407 4.651 -0.244 RESID 330 (M): CA 52.812 52.812 55.009 -2.197 RESID 330 (M): CB 30.785 30.785 32.756 -1.971 RESID 330 (M): H 8.246 8.246 8.714 -0.468 RESID 331 (K): N 122.697 122.697 120.877 1.820 RESID 331 (K): HA 4.313 4.313 4.680 -0.367 RESID 331 (K): CA 53.539 53.539 55.977 -2.438 RESID 331 (K): CB 30.620 30.620 35.405 -4.785 RESID 331 (K): H 8.243 8.243 8.079 0.164 RESID 332 (S): N 118.967 118.967 117.841 1.126 RESID 332 (S): HA 4.728 4.728 5.088 -0.360 RESID 332 (S): CB 60.800 60.800 64.611 -3.811 RESID 332 (S): H 8.342 8.342 8.441 -0.099 RESID 333 (P): HA 4.436 4.436 4.666 -0.230 RESID 333 (P): CA 60.532 60.532 63.139 -2.607 RESID 333 (P): CB 29.365 29.365 32.075 -2.710 RESID 334 (N): N 119.781 119.781 118.190 1.591 RESID 334 (N): HA 4.942 4.942 5.013 -0.071 RESID 334 (N): CA 48.632 48.632 51.813 -3.181 RESID 334 (N): CB 36.141 36.141 38.017 -1.876 RESID 334 (N): H 8.350 8.350 8.369 -0.019 RESID 335 (P): HA 4.397 4.397 5.065 -0.668 RESID 335 (P): CA 60.840 60.840 62.745 -1.905 N HA C CA CB H RESID 197 (E): 1.763 0.028 ----- -2.994 -3.467 0.015 RESID 198 (P): ----- -0.050 ----- -1.410 -2.925 ----- RESID 199 (A): -0.180 -0.163 ----- -1.271 -1.883 -0.655 RESID 200 (G): 3.986 ----- ----- -3.435 ----- -0.270 RESID 201 (D): -0.628 -0.289 ----- -1.679 -4.665 0.601 RESID 202 (M): -0.994 -0.306 ----- -0.679 -2.003 0.027 RESID 203 (I): 0.782 -0.140 ----- -1.901 -1.971 -0.139 RESID 204 (S): -1.821 0.084 ----- -3.447 -3.171 -0.227 RESID 205 (I): -0.521 -0.081 ----- -2.993 ----- -0.002 RESID 206 (T): 0.016 0.314 ----- -2.499 -1.359 -0.008 RESID 207 (E): 1.546 -0.065 ----- -1.754 -1.387 0.605 RESID 208 (K): -0.942 0.361 ----- -2.626 -0.077 -0.064 RESID 209 (I): -2.843 -0.030 ----- -3.845 -2.278 -0.048 RESID 210 (Y): -0.295 -0.047 ----- -1.029 -3.671 0.304 RESID 211 (V): -2.275 -0.042 ----- -3.870 -1.522 -0.388 RESID 212 (P): ----- 0.500 ----- -2.056 -4.449 ----- RESID 213 (K): 6.575 -0.108 ----- -3.488 -1.157 0.707 RESID 214 (N): -1.130 -0.198 ----- -2.294 -3.274 0.260 RESID 215 (E): 1.590 -0.285 ----- -1.310 -2.395 -0.419 RESID 216 (Y): -2.537 -0.056 ----- -2.816 -2.050 -0.160 RESID 217 (P): ----- -0.006 ----- ----- -2.687 ----- RESID 218 (D): -0.101 0.089 ----- ----- -2.461 0.192 RESID 219 (Y): 0.613 -0.265 ----- -2.301 -2.986 -0.302 RESID 220 (N): 3.522 -0.119 ----- -2.679 -3.559 0.912 RESID 221 (F): 1.426 -0.487 ----- -1.172 ----- -0.569 RESID 222 (V): -2.943 -0.461 ----- -0.871 -2.092 0.042 RESID 223 (G): -3.924 ----- ----- -3.107 ----- -0.742 RESID 224 (R): -2.980 -0.360 ----- -2.446 ----- -0.851 RESID 225 (I): -1.450 -0.371 ----- -2.405 -2.741 -0.739 RESID 226 (L): -2.506 -0.435 ----- -0.426 -3.914 -0.055 RESID 227 (G): 0.069 ----- ----- -2.380 ----- 0.187 RESID 228 (P): ----- 0.091 ----- -3.040 -3.442 ----- RESID 229 (R): 1.502 0.243 ----- -3.200 ----- 2.093 RESID 230 (G): 1.109 ----- ----- -1.860 ----- -0.118 RESID 231 (M): -4.331 -0.050 ----- ----- -2.448 -0.163 RESID 232 (T): 5.637 -0.091 ----- -1.774 -3.686 0.319 RESID 233 (A): 3.191 -0.182 ----- -1.593 -3.111 -0.087 RESID 234 (K): -1.608 0.012 ----- ----- ----- 0.680 RESID 235 (Q): 1.298 -0.156 ----- -2.379 -3.109 0.458 RESID 236 (L): 1.158 0.053 ----- -1.709 -2.034 0.368 RESID 237 (E): 4.606 -0.205 ----- -0.748 -2.025 0.717 RESID 238 (Q): 2.176 -0.149 ----- -1.708 -2.658 0.541 RESID 239 (D): -3.179 -0.055 ----- -1.490 -2.914 0.846 RESID 240 (T): -2.508 -0.128 ----- -2.713 -0.275 0.122 RESID 241 (G): -0.313 ----- ----- -2.026 ----- 0.289 RESID 242 (C): -1.821 0.109 ----- -3.384 ----- 0.118 RESID 243 (K): -0.650 0.019 ----- -3.146 -2.315 0.104 RESID 244 (I): -2.209 0.351 ----- ----- -2.559 0.857 RESID 245 (M): -2.476 0.140 ----- 1.497 ----- 0.469 RESID 246 (V): 5.585 -0.251 ----- -0.422 -6.661 2.024 RESID 247 (R): 5.951 -0.318 ----- -2.986 ----- 0.746 RESID 248 (G): ----- ----- ----- -4.676 ----- 1.510 RESID 249 (K): -1.035 0.012 ----- -1.342 -2.657 0.645 RESID 250 (G): ----- ----- ----- -3.158 ----- 0.464 RESID 251 (S): 0.034 -0.274 ----- -2.875 -2.658 0.485 RESID 252 (M): 3.474 0.216 ----- -2.335 -4.206 0.734 RESID 253 (R): 5.389 -0.392 ----- -1.406 -3.727 0.240 RESID 254 (D): -0.616 ----- ----- ----- -2.764 -0.073 RESID 255 (K): 4.358 -0.237 ----- -1.324 -1.849 0.106 RESID 256 (S): 0.752 0.029 ----- -2.667 -2.444 0.024 RESID 257 (K): 5.775 -0.254 ----- -1.915 -2.438 0.314 RESID 258 (E): 1.440 -0.283 ----- ----- -2.960 0.165 RESID 259 (S): -1.148 -0.485 ----- -0.665 -3.551 0.383 RESID 260 (A): -0.019 0.055 ----- -2.942 -2.103 -1.142 RESID 263 (G): 5.461 ----- ----- -3.327 ----- 1.436 RESID 264 (K): 1.384 -0.211 ----- -2.083 ----- 0.243 RESID 265 (A): 4.330 -0.612 ----- -0.285 -5.319 0.019 RESID 266 (N): -0.972 -0.197 ----- -0.826 -3.639 0.177 RESID 267 (W): 1.104 -0.391 ----- -1.245 -3.912 0.427 RESID 268 (E): -3.066 -0.333 ----- ----- ----- -0.600 RESID 269 (H): -1.741 -0.152 ----- 0.324 -0.390 -0.629 RESID 270 (L): 0.938 -0.167 ----- -2.429 ----- -0.550 RESID 271 (E): 2.095 0.148 ----- -1.506 -2.413 -0.134 RESID 272 (D): 0.673 0.249 ----- -4.179 -2.145 0.450 RESID 273 (D): 1.071 0.207 ----- -2.515 -2.013 0.168 RESID 274 (L): 1.845 0.240 ----- -2.208 -1.359 -0.104 RESID 275 (H): 2.885 0.334 ----- -1.691 -4.631 0.097 RESID 276 (V): -0.199 -0.023 ----- -3.159 ----- 0.253 RESID 277 (L): 2.131 -0.444 ----- ----- -5.056 0.593 RESID 278 (V): 0.766 0.016 ----- -3.171 ----- 0.470 RESID 279 (Q): -0.173 0.223 ----- -3.608 -1.908 0.191 RESID 280 (C): 2.802 -0.174 ----- ----- -2.533 -0.295 RESID 281 (E): 3.085 0.562 ----- -3.263 -3.371 -0.309 RESID 282 (D): 2.116 -0.095 ----- ----- -3.551 0.559 RESID 283 (T): -0.250 0.004 ----- ----- -2.578 2.253 RESID 284 (E): 1.757 0.074 ----- -1.651 -1.739 0.197 RESID 285 (N): 0.675 -0.241 ----- -2.178 -4.340 0.159 RESID 286 (R): 0.616 -0.126 ----- -1.920 ----- 0.115 RESID 287 (V): -2.705 0.020 ----- -1.860 -3.142 0.182 RESID 288 (H): 0.753 -0.054 ----- -2.639 -3.477 0.005 RESID 289 (I): 0.866 -0.027 ----- -3.272 -1.707 -0.666 RESID 290 (K): 1.230 -0.064 ----- -2.120 -1.304 0.270 RESID 291 (L): -2.572 -0.026 ----- -2.044 -2.148 0.630 RESID 292 (Q): -0.503 -0.117 ----- -1.975 -2.966 -0.438 RESID 293 (A): -1.111 -0.162 ----- -2.108 -3.278 -0.082 RESID 294 (A): -1.107 0.030 ----- -2.062 -1.359 0.027 RESID 295 (L): 1.963 -0.312 ----- -1.842 -2.115 0.958 RESID 296 (E): -2.729 -0.059 ----- -2.363 -2.365 -0.017 RESID 297 (Q): -1.335 -0.112 ----- -1.783 ----- -0.297 RESID 298 (V): 2.853 -0.433 ----- -1.399 -2.386 0.797 RESID 299 (K): -2.636 -0.383 ----- -0.768 -2.393 0.758 RESID 300 (K): -0.449 -0.150 ----- -1.592 -2.862 -0.382 RESID 301 (L): -0.544 0.016 ----- -1.793 -3.075 -0.183 RESID 302 (L): -1.301 -0.079 ----- -3.760 ----- -0.038 RESID 303 (I): -2.348 0.062 ----- -2.679 -1.825 -0.608 RESID 304 (P): ----- -0.760 ----- -2.304 -2.993 ----- RESID 305 (A): 5.697 -0.175 ----- -2.529 -3.770 -0.738 RESID 306 (P): ----- -0.097 ----- -1.613 -3.073 ----- RESID 307 (E): 4.185 -0.084 ----- -1.293 -2.534 0.338 RESID 308 (G): 1.195 ----- ----- -2.829 ----- -0.721 RESID 309 (T): -3.608 ----- ----- ----- -1.242 0.361 RESID 310 (D): 0.741 -0.426 ----- ----- -2.392 0.229 RESID 311 (E): 4.082 0.035 ----- -2.887 -2.359 -0.415 RESID 312 (L): 0.580 -0.066 ----- -1.074 -2.815 0.169 RESID 313 (K): 4.643 -0.017 ----- -1.738 ----- -0.206 RESID 314 (R): -1.426 -0.488 ----- -1.131 -2.998 0.067 RESID 315 (K): -2.223 -0.124 ----- ----- -2.198 -0.298 RESID 316 (Q): 0.722 -0.108 ----- -2.659 ----- 0.233 RESID 317 (L): -2.733 -0.341 ----- -1.917 ----- 0.512 RESID 318 (M): 3.835 -0.085 ----- ----- -2.099 0.679 RESID 319 (E): 0.362 -0.266 ----- -1.609 -3.185 0.868 RESID 320 (L): -0.820 -0.261 ----- -3.086 -1.330 0.359 RESID 321 (A): -1.735 -0.079 ----- -4.140 -3.284 -0.505 RESID 322 (I): 2.153 -0.287 ----- -0.027 -1.986 0.739 RESID 323 (I): 2.254 -0.072 ----- -0.842 -2.834 0.142 RESID 324 (N): 0.364 -0.031 ----- ----- -2.874 0.729 RESID 325 (G): 1.128 ----- ----- -2.123 ----- 0.117 RESID 326 (T): -3.791 0.166 ----- -2.705 ----- 0.898 RESID 327 (Y): 1.548 -0.147 ----- -1.022 -2.567 -0.281 RESID 328 (R): 8.572 0.045 ----- -3.155 -2.980 0.380 RESID 329 (P): ----- -0.488 ----- -3.385 -3.004 ----- RESID 330 (M): -0.937 -0.244 ----- -2.197 -1.971 -0.468 RESID 331 (K): 1.820 -0.367 ----- -2.438 -4.785 0.164 RESID 332 (S): 1.126 -0.360 ----- ----- -3.811 -0.099 RESID 333 (P): ----- -0.230 ----- -2.607 -2.710 ----- RESID 334 (N): 1.591 -0.071 ----- -3.181 -1.876 -0.019 RESID 335 (P): ----- -0.668 ----- -1.905 ----- ----- DATA CS_STAT_INFO N RMS: 2.612 ppm Count: 126 Average Difference: -0.574 +/- 2.558 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 145 Average Difference: 0.064 +/- 0.276 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: 2.380 ppm Count: 120 Average Difference: 2.162 +/- 0.998 ppm DATA CS_STAT_INFO CB RMS: 2.902 ppm Count: 107 Average Difference: 2.715 +/- 1.030 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 128 Average Difference: -0.170 +/- 0.558 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 196 (P): HA 4.520 4.520 4.558 -0.038 RESID 196 (P): CA 59.450 59.450 62.289 -2.839 RESID 196 (P): CB 29.740 29.740 32.673 -2.933 RESID 197 (E): N 120.775 120.775 119.020 1.755 RESID 197 (E): HA 4.403 4.403 4.446 -0.043 RESID 197 (E): CA 52.272 52.272 54.493 -2.221 RESID 197 (E): CB 26.014 26.014 28.558 -2.544 RESID 197 (E): H 8.420 8.420 8.529 -0.109 RESID 198 (P): HA 4.293 4.293 4.266 0.027 RESID 198 (P): CA 61.523 61.523 63.297 -1.774 RESID 198 (P): CB 29.844 29.844 32.243 -2.399 RESID 199 (A): N 123.905 123.905 123.751 0.154 RESID 199 (A): HA 4.548 4.548 4.310 0.238 RESID 199 (A): CA 49.701 49.701 52.832 -3.131 RESID 199 (A): CB 18.693 18.693 19.392 -0.699 RESID 199 (A): H 7.598 7.598 8.455 -0.857 RESID 200 (G): N 109.462 109.462 105.387 4.075 RESID 200 (G): CA 41.807 41.807 45.043 -3.236 RESID 200 (G): H 8.490 8.490 8.229 0.261 RESID 201 (D): N 119.091 119.091 119.208 -0.117 RESID 201 (D): HA 4.594 4.594 4.871 -0.277 RESID 201 (D): CA 51.689 51.689 52.541 -0.852 RESID 201 (D): CB 39.128 39.128 42.233 -3.105 RESID 201 (D): H 8.568 8.568 7.821 0.747 RESID 202 (M): N 119.572 119.572 120.222 -0.650 RESID 202 (M): HA 4.245 4.245 4.577 -0.332 RESID 202 (M): CA 53.090 53.090 54.585 -1.495 RESID 202 (M): CB 30.395 30.395 32.794 -2.399 RESID 202 (M): H 8.448 8.448 8.271 0.177 RESID 203 (I): N 123.952 123.952 122.285 1.667 RESID 203 (I): HA 4.514 4.514 4.455 0.059 RESID 203 (I): CA 57.199 57.199 58.805 -1.606 RESID 203 (I): CB 38.868 38.868 40.332 -1.464 RESID 203 (I): H 8.761 8.761 8.712 0.049 RESID 204 (S): N 116.306 116.306 118.164 -1.858 RESID 204 (S): HA 5.443 5.443 5.070 0.373 RESID 204 (S): CA 53.196 53.196 56.961 -3.765 RESID 204 (S): CB 61.597 61.597 64.888 -3.291 RESID 204 (S): H 8.031 8.031 8.310 -0.279 RESID 205 (I): N 126.202 126.202 126.827 -0.625 RESID 205 (I): HA 4.587 4.587 4.677 -0.090 RESID 205 (I): CA 57.379 57.379 60.309 -2.930 RESID 205 (I): H 8.885 8.885 8.961 -0.076 RESID 206 (T): N 117.531 117.531 117.376 0.155 RESID 206 (T): HA 5.401 5.401 5.056 0.345 RESID 206 (T): CA 57.951 57.951 60.395 -2.444 RESID 206 (T): CB 69.033 69.033 70.384 -1.351 RESID 206 (T): H 8.191 8.191 8.196 -0.005 RESID 207 (E): N 125.429 125.429 123.518 1.911 RESID 207 (E): HA 4.665 4.665 4.722 -0.057 RESID 207 (E): CA 52.426 52.426 54.253 -1.827 RESID 207 (E): CB 31.341 31.341 32.788 -1.447 RESID 207 (E): H 9.087 9.087 8.356 0.731 RESID 208 (K): N 123.082 123.082 125.635 -2.553 RESID 208 (K): HA 5.125 5.125 4.868 0.257 RESID 208 (K): CA 52.331 52.331 54.915 -2.584 RESID 208 (K): CB 32.992 32.992 32.825 0.167 RESID 208 (K): H 8.512 8.512 8.587 -0.075 RESID 209 (I): N 125.011 125.011 127.578 -2.567 RESID 209 (I): HA 4.402 4.402 4.430 -0.028 RESID 209 (I): CA 56.865 56.865 58.947 -2.082 RESID 209 (I): CB 38.232 38.232 38.280 -0.048 RESID 209 (I): H 9.013 9.013 8.880 0.133 RESID 210 (Y): N 126.042 126.042 127.113 -1.071 RESID 210 (Y): HA 4.409 4.409 4.367 0.042 RESID 210 (Y): CA 58.038 58.038 59.118 -1.081 RESID 210 (Y): CB 35.578 35.578 39.261 -3.683 RESID 210 (Y): H 9.007 9.007 8.724 0.283 RESID 211 (V): N 122.127 122.127 123.683 -1.556 RESID 211 (V): HA 3.972 3.972 3.998 -0.026 RESID 211 (V): CA 56.961 56.961 60.567 -3.606 RESID 211 (V): CB 30.205 30.205 31.794 -1.589 RESID 211 (V): H 7.831 7.831 8.205 -0.374 RESID 212 (P): HA 5.042 5.042 4.506 0.536 RESID 212 (P): CA 60.929 60.929 63.185 -2.256 RESID 212 (P): CB 25.418 25.418 30.077 -4.659 RESID 213 (K): N 124.972 124.972 118.144 6.828 RESID 213 (K): HA 4.243 4.243 4.326 -0.083 RESID 213 (K): CA 55.431 55.431 58.528 -3.097 RESID 213 (K): CB 30.209 30.209 31.126 -0.917 RESID 213 (K): H 8.568 8.568 8.061 0.507 RESID 214 (N): N 115.132 115.132 116.465 -1.333 RESID 214 (N): HA 4.461 4.461 4.675 -0.214 RESID 214 (N): CA 52.661 52.661 54.899 -2.238 RESID 214 (N): CB 35.061 35.061 38.483 -3.422 RESID 214 (N): H 8.696 8.696 8.443 0.253 RESID 215 (E): N 118.788 118.788 117.121 1.667 RESID 215 (E): HA 3.974 3.974 4.239 -0.265 RESID 215 (E): CA 55.537 55.537 56.969 -1.432 RESID 215 (E): CB 28.048 28.048 31.221 -3.173 RESID 215 (E): H 7.708 7.708 8.174 -0.466 RESID 216 (Y): N 115.941 115.941 119.236 -3.295 RESID 216 (Y): HA 5.075 5.075 5.062 0.013 RESID 216 (Y): CA 52.336 52.336 54.838 -2.502 RESID 216 (Y): CB 36.207 36.207 37.827 -1.620 RESID 216 (Y): H 7.333 7.333 7.610 -0.277 RESID 217 (P): HA 4.723 4.723 4.772 -0.049 RESID 217 (P): CB 29.600 29.600 32.106 -2.506 RESID 218 (D): N 116.369 116.369 117.088 -0.719 RESID 218 (D): HA 4.806 4.806 4.705 0.101 RESID 218 (D): CB 38.614 38.614 41.036 -2.422 RESID 218 (D): H 8.612 8.612 8.210 0.402 RESID 219 (Y): N 122.283 122.283 120.568 1.715 RESID 219 (Y): HA 4.200 4.200 4.508 -0.308 RESID 219 (Y): CA 55.811 55.811 57.916 -2.105 RESID 219 (Y): CB 37.281 37.281 40.275 -2.994 RESID 219 (Y): H 7.482 7.482 7.737 -0.255 RESID 220 (N): N 126.813 126.813 123.287 3.526 RESID 220 (N): HA 4.665 4.665 4.796 -0.131 RESID 220 (N): CA 48.256 48.256 50.888 -2.632 RESID 220 (N): CB 33.860 33.860 37.419 -3.559 RESID 220 (N): H 8.305 8.305 7.447 0.858 RESID 221 (F): N 124.085 124.085 121.974 2.111 RESID 221 (F): HA 4.009 4.009 4.435 -0.426 RESID 221 (F): CA 59.829 59.829 61.380 -1.551 RESID 221 (F): H 8.037 8.037 8.467 -0.430 RESID 222 (V): N 116.566 116.566 119.572 -3.006 RESID 222 (V): HA 3.094 3.094 3.721 -0.627 RESID 222 (V): CA 65.205 65.205 66.390 -1.185 RESID 222 (V): CB 29.151 29.151 30.975 -1.824 RESID 222 (V): H 8.198 8.198 8.146 0.052 RESID 223 (G): N 102.649 102.649 105.336 -2.687 RESID 223 (G): CA 43.339 43.339 46.511 -3.172 RESID 223 (G): H 7.674 7.674 8.433 -0.759 RESID 224 (R): N 119.227 119.227 120.586 -1.359 RESID 224 (R): HA 4.188 4.188 4.438 -0.250 RESID 224 (R): CA 54.847 54.847 56.912 -2.065 RESID 224 (R): H 6.626 6.626 7.376 -0.750 RESID 225 (I): N 116.401 116.401 118.726 -2.325 RESID 225 (I): HA 3.611 3.611 3.920 -0.309 RESID 225 (I): CA 60.810 60.810 63.542 -2.732 RESID 225 (I): CB 36.034 36.034 38.615 -2.581 RESID 225 (I): H 7.353 7.353 8.295 -0.942 RESID 226 (L): N 113.863 113.863 116.376 -2.513 RESID 226 (L): HA 3.817 3.817 4.258 -0.441 RESID 226 (L): CA 54.884 54.884 55.461 -0.577 RESID 226 (L): CB 38.696 38.696 42.247 -3.551 RESID 226 (L): H 7.466 7.466 7.525 -0.059 RESID 227 (G): N 105.825 105.825 105.018 0.807 RESID 227 (G): CA 41.976 41.976 44.400 -2.424 RESID 227 (G): H 7.998 7.998 7.325 0.673 RESID 228 (P): HA 4.587 4.587 4.485 0.102 RESID 228 (P): CA 60.393 60.393 63.408 -3.015 RESID 228 (P): CB 28.263 28.263 31.725 -3.462 RESID 229 (R): N 122.741 122.741 120.826 1.915 RESID 229 (R): HA 4.157 4.157 3.909 0.248 RESID 229 (R): CA 53.711 53.711 56.921 -3.210 RESID 229 (R): H 11.042 11.042 8.937 2.105 RESID 230 (G): N 105.308 105.308 103.883 1.425 RESID 230 (G): CA 43.870 43.870 46.113 -2.243 RESID 230 (G): H 7.963 7.963 7.979 -0.016 RESID 231 (M): N 115.436 115.436 119.274 -3.838 RESID 231 (M): HA 4.060 4.060 4.067 -0.007 RESID 231 (M): CB 30.186 30.186 32.081 -1.895 RESID 231 (M): H 8.273 8.273 8.196 0.077 RESID 232 (T): N 120.097 120.097 114.318 5.779 RESID 232 (T): HA 4.064 4.064 4.231 -0.167 RESID 232 (T): CA 64.205 64.205 65.785 -1.580 RESID 232 (T): CB 64.934 64.934 68.588 -3.655 RESID 232 (T): H 8.243 8.243 7.738 0.505 RESID 233 (A): N 128.050 128.050 125.073 2.977 RESID 233 (A): HA 3.983 3.983 4.145 -0.162 RESID 233 (A): CA 53.223 53.223 54.845 -1.622 RESID 233 (A): CB 15.405 15.405 18.512 -3.107 RESID 233 (A): H 7.596 7.596 7.545 0.051 RESID 234 (K): N 116.387 116.387 118.125 -1.738 RESID 234 (K): HA 4.178 4.178 4.285 -0.107 RESID 234 (K): H 8.600 8.600 7.781 0.819 RESID 235 (Q): N 120.486 120.486 119.755 0.731 RESID 235 (Q): HA 3.995 3.995 4.125 -0.130 RESID 235 (Q): CA 56.028 56.028 58.635 -2.607 RESID 235 (Q): CB 25.560 25.560 28.727 -3.167 RESID 235 (Q): H 8.021 8.021 7.564 0.457 RESID 236 (L): N 121.862 121.862 120.551 1.311 RESID 236 (L): HA 4.255 4.255 4.140 0.115 RESID 236 (L): CA 55.757 55.757 57.309 -1.552 RESID 236 (L): CB 39.622 39.622 42.250 -2.628 RESID 236 (L): H 7.971 7.971 7.629 0.342 RESID 237 (E): N 122.004 122.004 118.201 3.803 RESID 237 (E): HA 4.174 4.174 4.217 -0.043 RESID 237 (E): CA 57.396 57.396 58.292 -0.896 RESID 237 (E): CB 27.425 27.425 29.488 -2.063 RESID 237 (E): H 8.571 8.571 7.901 0.670 RESID 238 (Q): N 120.043 120.043 117.606 2.437 RESID 238 (Q): HA 4.060 4.060 4.202 -0.142 RESID 238 (Q): CA 56.174 56.174 57.821 -1.647 RESID 238 (Q): CB 25.974 25.974 28.611 -2.637 RESID 238 (Q): H 8.168 8.168 7.617 0.551 RESID 239 (D): N 118.520 118.520 121.222 -2.702 RESID 239 (D): HA 4.489 4.489 4.513 -0.024 RESID 239 (D): CA 54.491 54.491 56.126 -1.635 RESID 239 (D): CB 38.590 38.590 41.374 -2.784 RESID 239 (D): H 8.830 8.830 7.963 0.867 RESID 240 (T): N 105.737 105.737 109.575 -3.838 RESID 240 (T): HA 4.462 4.462 4.490 -0.028 RESID 240 (T): CA 59.548 59.548 62.149 -2.601 RESID 240 (T): CB 70.045 70.045 70.736 -0.690 RESID 240 (T): H 7.927 7.927 7.820 0.107 RESID 241 (G): N 111.220 111.220 111.367 -0.147 RESID 241 (G): CA 43.996 43.996 45.796 -1.800 RESID 241 (G): H 8.273 8.273 7.740 0.533 RESID 242 (C): N 117.075 117.075 118.806 -1.731 RESID 242 (C): HA 4.975 4.975 4.705 0.270 RESID 242 (C): CA 55.698 55.698 58.367 -2.669 RESID 242 (C): H 7.609 7.609 7.522 0.087 RESID 243 (K): N 120.980 120.980 121.516 -0.536 RESID 243 (K): HA 4.628 4.628 4.542 0.086 RESID 243 (K): CA 52.337 52.337 55.101 -2.764 RESID 243 (K): CB 32.166 32.166 33.532 -1.366 RESID 243 (K): H 8.800 8.800 8.552 0.248 RESID 244 (I): N 124.101 124.101 126.112 -2.011 RESID 244 (I): HA 4.893 4.893 4.643 0.250 RESID 244 (I): CB 37.021 37.021 39.460 -2.439 RESID 244 (I): H 9.368 9.368 8.547 0.821 RESID 245 (M): N 124.778 124.778 127.372 -2.594 RESID 245 (M): HA 4.895 4.895 4.735 0.160 RESID 245 (M): CA 56.592 56.592 55.054 1.538 RESID 245 (M): H 8.938 8.938 8.510 0.428 RESID 246 (V): N 128.323 128.323 122.771 5.552 RESID 246 (V): HA 4.519 4.519 4.720 -0.201 RESID 246 (V): CA 60.826 60.826 61.258 -0.432 RESID 246 (V): CB 27.942 27.942 34.504 -6.561 RESID 246 (V): H 10.519 10.519 8.474 2.045 RESID 247 (R): N 131.251 131.251 124.920 6.331 RESID 247 (R): HA 4.564 4.564 4.843 -0.279 RESID 247 (R): CA 50.885 50.885 54.080 -3.195 RESID 247 (R): H 8.823 8.823 7.973 0.850 RESID 248 (G): CA 40.579 40.579 45.323 -4.744 RESID 248 (G): H 9.651 9.651 8.254 1.397 RESID 249 (K): N 121.902 121.902 121.998 -0.096 RESID 249 (K): HA 4.175 4.175 4.407 -0.232 RESID 249 (K): CA 56.147 56.147 57.645 -1.498 RESID 249 (K): CB 30.081 30.081 32.616 -2.535 RESID 249 (K): H 9.021 9.021 8.226 0.795 RESID 250 (G): CA 42.573 42.573 45.800 -3.227 RESID 250 (G): H 9.642 9.642 8.948 0.694 RESID 251 (S): N 114.341 114.341 114.442 -0.101 RESID 251 (S): HA 4.010 4.010 4.356 -0.346 RESID 251 (S): CA 57.346 57.346 60.315 -2.969 RESID 251 (S): CB 60.867 60.867 63.688 -2.821 RESID 251 (S): H 8.394 8.394 7.989 0.405 RESID 252 (M): N 120.894 120.894 118.199 2.695 RESID 252 (M): HA 4.912 4.912 4.776 0.136 RESID 252 (M): CA 52.648 52.648 55.031 -2.383 RESID 252 (M): CB 31.516 31.516 35.532 -4.016 RESID 252 (M): H 8.069 8.069 7.434 0.635 RESID 253 (R): N 123.655 123.655 118.332 5.323 RESID 253 (R): HA 4.161 4.161 4.547 -0.386 RESID 253 (R): CA 55.130 55.130 55.867 -0.737 RESID 253 (R): CB 27.905 27.905 31.066 -3.161 RESID 253 (R): H 8.603 8.603 8.589 0.014 RESID 254 (D): N 118.471 118.471 121.076 -2.605 RESID 254 (D): CB 38.398 38.398 41.849 -3.451 RESID 254 (D): H 8.131 8.131 8.023 0.108 RESID 255 (K): N 124.590 124.590 121.830 2.760 RESID 255 (K): HA 4.215 4.215 4.495 -0.280 RESID 255 (K): CA 55.313 55.313 55.326 -0.013 RESID 255 (K): CB 29.873 29.873 33.822 -3.949 RESID 255 (K): H 8.484 8.484 8.054 0.430 RESID 256 (S): N 116.799 116.799 113.530 3.269 RESID 256 (S): HA 4.335 4.335 4.260 0.075 RESID 256 (S): CA 57.958 57.958 59.414 -1.456 RESID 256 (S): CB 60.238 60.238 63.045 -2.807 RESID 256 (S): H 8.425 8.425 8.501 -0.076 RESID 257 (K): N 123.862 123.862 118.260 5.602 RESID 257 (K): HA 4.135 4.135 4.424 -0.289 RESID 257 (K): CA 55.503 55.503 56.007 -0.504 RESID 257 (K): CB 30.002 30.002 32.471 -2.469 RESID 257 (K): H 7.896 7.896 7.904 -0.008 RESID 258 (E): N 121.213 121.213 121.254 -0.041 RESID 258 (E): HA 4.039 4.039 4.260 -0.221 RESID 258 (E): CB 27.541 27.541 30.105 -2.564 RESID 258 (E): H 8.088 8.088 8.023 0.065 RESID 259 (S): N 113.805 113.805 117.532 -3.727 RESID 259 (S): HA 4.180 4.180 4.728 -0.548 RESID 259 (S): CA 57.840 57.840 57.556 0.284 RESID 259 (S): CB 60.505 60.505 64.464 -3.959 RESID 259 (S): H 8.088 8.088 8.077 0.011 RESID 260 (A): N 122.760 122.760 123.604 -0.844 RESID 260 (A): HA 4.139 4.139 4.797 -0.658 RESID 260 (A): CA 50.798 50.798 51.538 -0.740 RESID 260 (A): CB 15.881 15.881 21.009 -5.128 RESID 260 (A): H 7.727 7.727 8.449 -0.722 RESID 263 (G): N 112.290 112.290 109.689 2.601 RESID 263 (G): CA 42.713 42.713 44.287 -1.574 RESID 263 (G): H 8.937 8.937 8.165 0.772 RESID 264 (K): N 120.287 120.287 120.744 -0.457 RESID 264 (K): HA 4.361 4.361 4.559 -0.198 RESID 264 (K): CA 52.901 52.901 55.435 -2.534 RESID 264 (K): H 7.859 7.859 8.319 -0.460 RESID 265 (A): N 125.635 125.635 123.404 2.231 RESID 265 (A): HA 4.207 4.207 4.515 -0.308 RESID 265 (A): CA 50.709 50.709 51.772 -1.063 RESID 265 (A): CB 15.840 15.840 21.626 -5.786 RESID 265 (A): H 8.433 8.433 8.191 0.242 RESID 266 (N): N 115.845 115.845 116.779 -0.934 RESID 266 (N): HA 4.576 4.576 4.398 0.178 RESID 266 (N): CA 52.589 52.589 54.206 -1.617 RESID 266 (N): CB 35.424 35.424 38.793 -3.369 RESID 266 (N): H 8.666 8.666 8.708 -0.042 RESID 267 (W): N 120.265 120.265 114.597 5.668 RESID 267 (W): HA 4.581 4.581 5.034 -0.453 RESID 267 (W): CA 54.477 54.477 54.247 0.230 RESID 267 (W): CB 25.853 25.853 28.728 -2.875 RESID 267 (W): H 8.107 8.107 7.738 0.369 RESID 268 (E): N 117.073 117.073 118.596 -1.523 RESID 268 (E): HA 4.100 4.100 4.544 -0.444 RESID 268 (E): H 8.122 8.122 7.699 0.423 RESID 269 (H): N 117.078 117.078 114.987 2.091 RESID 269 (H): HA 4.615 4.615 4.878 -0.263 RESID 269 (H): CA 54.621 54.621 53.343 1.278 RESID 269 (H): CB 28.133 28.133 29.133 -1.000 RESID 269 (H): H 8.123 8.123 8.205 -0.082 RESID 270 (L): N 119.587 119.587 121.174 -1.587 RESID 270 (L): HA 4.078 4.078 4.402 -0.324 RESID 270 (L): CA 53.396 53.396 56.203 -2.807 RESID 270 (L): H 7.414 7.414 8.303 -0.889 RESID 271 (E): N 116.068 116.068 115.625 0.443 RESID 271 (E): HA 4.426 4.426 4.383 0.043 RESID 271 (E): CA 53.353 53.353 55.860 -2.507 RESID 271 (E): CB 27.355 27.355 28.823 -1.468 RESID 271 (E): H 7.823 7.823 8.501 -0.678 RESID 272 (D): N 121.904 121.904 119.553 2.351 RESID 272 (D): HA 4.954 4.954 4.934 0.020 RESID 272 (D): CA 49.338 49.338 53.184 -3.846 RESID 272 (D): CB 40.693 40.693 44.488 -3.795 RESID 272 (D): H 8.203 8.203 7.461 0.742 RESID 273 (D): N 121.414 121.414 120.685 0.729 RESID 273 (D): HA 4.834 4.834 4.575 0.259 RESID 273 (D): CA 52.365 52.365 55.439 -3.074 RESID 273 (D): CB 39.709 39.709 41.471 -1.762 RESID 273 (D): H 8.676 8.676 8.640 0.036 RESID 274 (L): N 122.979 122.979 121.348 1.631 RESID 274 (L): HA 4.630 4.630 4.308 0.322 RESID 274 (L): CA 54.081 54.081 56.529 -2.448 RESID 274 (L): CB 39.565 39.565 40.426 -0.862 RESID 274 (L): H 8.482 8.482 8.622 -0.140 RESID 275 (H): N 123.752 123.752 120.735 3.017 RESID 275 (H): HA 5.149 5.149 4.791 0.358 RESID 275 (H): CA 52.690 52.690 54.299 -1.609 RESID 275 (H): CB 28.687 28.687 33.217 -4.530 RESID 275 (H): H 9.203 9.203 9.015 0.188 RESID 276 (V): N 118.465 118.465 118.667 -0.202 RESID 276 (V): HA 4.609 4.609 4.520 0.089 RESID 276 (V): CA 57.835 57.835 61.008 -3.173 RESID 276 (V): H 9.069 9.069 8.744 0.325 RESID 277 (L): N 127.820 127.820 125.453 2.367 RESID 277 (L): HA 5.139 5.139 5.594 -0.455 RESID 277 (L): CB 42.009 42.009 47.024 -5.015 RESID 277 (L): H 9.537 9.537 9.043 0.494 RESID 278 (V): N 124.227 124.227 123.692 0.535 RESID 278 (V): HA 4.855 4.855 4.859 -0.004 RESID 278 (V): CA 58.076 58.076 60.692 -2.616 RESID 278 (V): H 8.849 8.849 8.470 0.379 RESID 279 (Q): N 126.897 126.897 127.746 -0.849 RESID 279 (Q): HA 5.404 5.404 4.987 0.417 RESID 279 (Q): CA 51.082 51.082 55.195 -4.113 RESID 279 (Q): CB 30.449 30.449 31.631 -1.182 RESID 279 (Q): H 8.982 8.982 8.785 0.197 RESID 280 (C): N 125.882 125.882 122.813 3.069 RESID 280 (C): HA 4.689 4.689 4.775 -0.086 RESID 280 (C): CB 28.581 28.581 30.836 -2.255 RESID 280 (C): H 8.965 8.965 9.340 -0.375 RESID 281 (E): N 128.541 128.541 125.793 2.748 RESID 281 (E): HA 5.693 5.693 5.068 0.625 RESID 281 (E): CA 51.662 51.662 54.824 -3.162 RESID 281 (E): CB 29.476 29.476 33.003 -3.527 RESID 281 (E): H 8.419 8.419 8.688 -0.269 RESID 282 (D): N 124.692 124.692 122.243 2.449 RESID 282 (D): HA 4.723 4.723 4.901 -0.178 RESID 282 (D): CB 40.341 40.341 44.151 -3.810 RESID 282 (D): H 8.868 8.868 8.228 0.640 RESID 283 (T): N 112.725 112.725 113.142 -0.417 RESID 283 (T): HA 4.723 4.723 4.630 0.093 RESID 283 (T): CB 67.165 67.165 69.655 -2.490 RESID 283 (T): H 10.519 10.519 8.352 2.167 RESID 284 (E): N 122.988 122.988 120.982 2.006 RESID 284 (E): HA 3.999 3.999 3.918 0.081 RESID 284 (E): CA 57.597 57.597 59.091 -1.494 RESID 284 (E): CB 27.567 27.567 29.320 -1.752 RESID 284 (E): H 9.108 9.108 8.994 0.114 RESID 285 (N): N 113.320 113.320 113.035 0.285 RESID 285 (N): HA 4.562 4.562 4.823 -0.261 RESID 285 (N): CA 51.484 51.484 53.547 -2.062 RESID 285 (N): CB 34.389 34.389 39.050 -4.661 RESID 285 (N): H 8.281 8.281 8.207 0.074 RESID 286 (R): N 118.847 118.847 117.671 1.176 RESID 286 (R): HA 4.393 4.393 4.537 -0.144 RESID 286 (R): CA 54.707 54.707 56.506 -1.799 RESID 286 (R): H 7.847 7.847 7.751 0.096 RESID 287 (V): N 118.440 118.440 121.197 -2.757 RESID 287 (V): HA 3.697 3.697 3.705 -0.008 RESID 287 (V): CA 63.027 63.027 64.762 -1.735 RESID 287 (V): CB 28.764 28.764 31.960 -3.196 RESID 287 (V): H 8.353 8.353 8.092 0.261 RESID 288 (H): N 119.101 119.101 118.391 0.710 RESID 288 (H): HA 4.285 4.285 4.342 -0.057 RESID 288 (H): CA 56.820 56.820 59.419 -2.599 RESID 288 (H): CB 25.934 25.934 29.442 -3.509 RESID 288 (H): H 8.090 8.090 8.087 0.003 RESID 289 (I): N 121.103 121.103 120.274 0.829 RESID 289 (I): HA 3.738 3.738 3.766 -0.028 RESID 289 (I): CA 61.959 61.959 65.249 -3.290 RESID 289 (I): CB 35.986 35.986 37.688 -1.702 RESID 289 (I): H 7.320 7.320 7.985 -0.665 RESID 290 (K): N 120.504 120.504 119.185 1.319 RESID 290 (K): HA 4.010 4.010 4.076 -0.066 RESID 290 (K): CA 57.206 57.206 59.293 -2.087 RESID 290 (K): CB 31.015 31.015 32.304 -1.289 RESID 290 (K): H 7.804 7.804 7.527 0.277 RESID 291 (L): N 119.933 119.933 122.577 -2.644 RESID 291 (L): HA 4.102 4.102 4.113 -0.011 RESID 291 (L): CA 55.616 55.616 57.703 -2.087 RESID 291 (L): CB 39.739 39.739 41.862 -2.123 RESID 291 (L): H 8.192 8.192 7.548 0.644 RESID 292 (Q): N 116.950 116.950 117.553 -0.603 RESID 292 (Q): HA 3.929 3.929 4.018 -0.089 RESID 292 (Q): CA 56.535 56.535 58.595 -2.060 RESID 292 (Q): CB 25.256 25.256 28.236 -2.980 RESID 292 (Q): H 8.014 8.014 8.489 -0.475 RESID 293 (A): N 120.597 120.597 121.559 -0.962 RESID 293 (A): HA 4.232 4.232 4.382 -0.150 RESID 293 (A): CA 52.279 52.279 54.429 -2.151 RESID 293 (A): CB 15.245 15.245 18.515 -3.270 RESID 293 (A): H 7.565 7.565 7.645 -0.080 RESID 294 (A): N 121.033 121.033 122.008 -0.975 RESID 294 (A): HA 4.073 4.073 4.047 0.026 RESID 294 (A): CA 53.013 53.013 55.037 -2.024 RESID 294 (A): CB 17.471 17.471 18.867 -1.396 RESID 294 (A): H 7.873 7.873 7.914 -0.041 RESID 295 (L): N 118.354 118.354 115.133 3.221 RESID 295 (L): HA 3.811 3.811 4.145 -0.334 RESID 295 (L): CA 55.744 55.744 57.460 -1.716 RESID 295 (L): CB 38.901 38.901 41.097 -2.196 RESID 295 (L): H 8.913 8.913 7.978 0.935 RESID 296 (E): N 116.959 116.959 119.104 -2.145 RESID 296 (E): HA 3.962 3.962 4.014 -0.052 RESID 296 (E): CA 56.782 56.782 59.116 -2.334 RESID 296 (E): CB 26.745 26.745 29.074 -2.329 RESID 296 (E): H 7.982 7.982 7.842 0.140 RESID 297 (Q): N 116.810 116.810 118.273 -1.463 RESID 297 (Q): HA 4.073 4.073 4.158 -0.085 RESID 297 (Q): CA 56.281 56.281 58.114 -1.833 RESID 297 (Q): H 7.362 7.362 7.643 -0.281 RESID 298 (V): N 119.803 119.803 116.647 3.156 RESID 298 (V): HA 3.473 3.473 3.870 -0.397 RESID 298 (V): CA 64.317 64.317 65.782 -1.465 RESID 298 (V): CB 28.926 28.926 31.232 -2.305 RESID 298 (V): H 8.416 8.416 7.577 0.839 RESID 299 (K): N 117.554 117.554 118.776 -1.222 RESID 299 (K): HA 3.733 3.733 4.147 -0.414 RESID 299 (K): CA 58.077 58.077 58.773 -0.696 RESID 299 (K): CB 29.544 29.544 31.909 -2.365 RESID 299 (K): H 8.618 8.618 7.580 1.038 RESID 300 (K): N 116.590 116.590 116.918 -0.328 RESID 300 (K): HA 4.040 4.040 4.165 -0.125 RESID 300 (K): CA 56.469 56.469 58.186 -1.717 RESID 300 (K): CB 29.910 29.910 32.746 -2.836 RESID 300 (K): H 7.196 7.196 7.471 -0.275 RESID 301 (L): N 117.551 117.551 117.871 -0.320 RESID 301 (L): HA 4.257 4.257 4.249 0.008 RESID 301 (L): CA 53.245 53.245 54.925 -1.679 RESID 301 (L): CB 39.570 39.570 42.714 -3.144 RESID 301 (L): H 7.470 7.470 7.720 -0.250 RESID 302 (L): N 116.885 116.885 117.359 -0.474 RESID 302 (L): HA 4.376 4.376 4.521 -0.145 RESID 302 (L): CA 52.181 52.181 55.102 -2.921 RESID 302 (L): H 7.316 7.316 7.241 0.075 RESID 303 (I): N 117.289 117.289 119.406 -2.117 RESID 303 (I): HA 4.313 4.313 4.279 0.034 RESID 303 (I): CA 55.028 55.028 58.338 -3.310 RESID 303 (I): CB 36.552 36.552 38.796 -2.244 RESID 303 (I): H 6.791 6.791 7.426 -0.635 RESID 304 (P): HA 3.586 3.586 4.317 -0.731 RESID 304 (P): CA 60.079 60.079 62.462 -2.383 RESID 304 (P): CB 28.980 28.980 32.182 -3.202 RESID 305 (A): N 126.481 126.481 122.121 4.360 RESID 305 (A): HA 4.576 4.576 4.683 -0.107 RESID 305 (A): CA 47.390 47.390 49.824 -2.434 RESID 305 (A): CB 15.595 15.595 18.508 -2.913 RESID 305 (A): H 7.742 7.742 8.026 -0.284 RESID 306 (P): HA 4.364 4.364 4.517 -0.153 RESID 306 (P): CA 60.735 60.735 62.295 -1.560 RESID 306 (P): CB 29.180 29.180 32.161 -2.981 RESID 307 (E): N 124.401 124.401 120.881 3.520 RESID 307 (E): HA 4.052 4.052 4.103 -0.051 RESID 307 (E): CA 55.918 55.918 57.221 -1.303 RESID 307 (E): CB 26.963 26.963 29.264 -2.301 RESID 307 (E): H 8.797 8.797 8.436 0.361 RESID 308 (G): N 112.042 112.042 111.278 0.764 RESID 308 (G): CA 42.933 42.933 45.931 -2.998 RESID 308 (G): H 8.135 8.135 8.875 -0.740 RESID 309 (T): N 108.826 108.826 113.742 -4.916 RESID 309 (T): CB 67.931 67.931 69.886 -1.955 RESID 309 (T): H 7.881 7.881 7.624 0.257 RESID 310 (D): N 123.569 123.569 121.570 1.999 RESID 310 (D): HA 4.441 4.441 4.858 -0.417 RESID 310 (D): CB 38.174 38.174 42.146 -3.972 RESID 310 (D): H 8.454 8.454 7.994 0.460 RESID 311 (E): N 126.501 126.501 125.199 1.302 RESID 311 (E): HA 4.140 4.140 4.307 -0.167 RESID 311 (E): CA 55.684 55.684 58.155 -2.471 RESID 311 (E): CB 27.055 27.055 29.889 -2.834 RESID 311 (E): H 8.288 8.288 8.903 -0.615 RESID 312 (L): N 119.889 119.889 121.859 -1.970 RESID 312 (L): HA 4.142 4.142 4.205 -0.063 RESID 312 (L): CA 55.352 55.352 56.713 -1.361 RESID 312 (L): CB 38.195 38.195 40.785 -2.591 RESID 312 (L): H 8.069 8.069 8.152 -0.082 RESID 313 (K): N 122.866 122.866 118.816 4.050 RESID 313 (K): HA 4.306 4.306 4.121 0.185 RESID 313 (K): CA 56.044 56.044 57.876 -1.832 RESID 313 (K): H 7.651 7.651 8.410 -0.759 RESID 314 (R): N 118.632 118.632 117.721 0.911 RESID 314 (R): HA 3.682 3.682 4.301 -0.619 RESID 314 (R): CA 58.003 58.003 58.926 -0.923 RESID 314 (R): CB 27.229 27.229 30.945 -3.716 RESID 314 (R): H 7.833 7.833 7.305 0.528 RESID 315 (K): N 117.264 117.264 119.724 -2.460 RESID 315 (K): HA 3.978 3.978 4.069 -0.091 RESID 315 (K): CB 29.905 29.905 32.000 -2.095 RESID 315 (K): H 7.876 7.876 8.422 -0.546 RESID 316 (Q): N 120.021 120.021 118.768 1.253 RESID 316 (Q): HA 3.968 3.968 4.183 -0.215 RESID 316 (Q): CA 56.546 56.546 58.309 -1.763 RESID 316 (Q): H 8.238 8.238 7.619 0.619 RESID 317 (L): N 116.959 116.959 120.328 -3.369 RESID 317 (L): HA 3.764 3.764 4.139 -0.375 RESID 317 (L): CA 54.973 54.973 56.962 -1.988 RESID 317 (L): H 8.283 8.283 7.738 0.545 RESID 318 (M): N 123.694 123.694 119.459 4.235 RESID 318 (M): HA 3.978 3.978 4.146 -0.168 RESID 318 (M): CB 30.412 30.412 32.594 -2.182 RESID 318 (M): H 8.317 8.317 7.931 0.386 RESID 319 (E): N 120.068 120.068 119.961 0.107 RESID 319 (E): HA 3.782 3.782 4.052 -0.270 RESID 319 (E): CA 57.181 57.181 58.875 -1.694 RESID 319 (E): CB 26.155 26.155 29.295 -3.140 RESID 319 (E): H 8.502 8.502 7.710 0.792 RESID 320 (L): N 118.718 118.718 119.963 -1.245 RESID 320 (L): HA 3.805 3.805 4.098 -0.293 RESID 320 (L): CA 54.995 54.995 57.794 -2.799 RESID 320 (L): CB 40.486 40.486 41.862 -1.376 RESID 320 (L): H 8.579 8.579 7.862 0.717 RESID 321 (A): N 119.375 119.375 119.650 -0.275 RESID 321 (A): HA 4.134 4.134 4.598 -0.464 RESID 321 (A): CA 51.017 51.017 54.149 -3.132 RESID 321 (A): CB 14.921 14.921 18.419 -3.498 RESID 321 (A): H 6.929 6.929 7.628 -0.699 RESID 322 (I): N 120.169 120.169 118.280 1.889 RESID 322 (I): HA 3.640 3.640 3.924 -0.284 RESID 322 (I): CA 62.712 62.712 62.252 0.460 RESID 322 (I): CB 35.126 35.126 37.289 -2.163 RESID 322 (I): H 7.952 7.952 7.345 0.607 RESID 323 (I): N 121.418 121.418 120.054 1.364 RESID 323 (I): HA 3.723 3.723 3.810 -0.087 RESID 323 (I): CA 62.690 62.690 64.139 -1.450 RESID 323 (I): CB 35.749 35.749 38.453 -2.704 RESID 323 (I): H 8.109 8.109 7.700 0.409 RESID 324 (N): N 116.480 116.480 116.990 -0.510 RESID 324 (N): HA 4.727 4.727 4.740 -0.013 RESID 324 (N): CB 36.180 36.180 38.593 -2.413 RESID 324 (N): H 8.458 8.458 7.893 0.565 RESID 325 (G): N 109.407 109.407 107.659 1.748 RESID 325 (G): CA 44.010 44.010 45.871 -1.861 RESID 325 (G): H 7.910 7.910 7.811 0.099 RESID 326 (T): N 110.674 110.674 116.177 -5.503 RESID 326 (T): HA 4.574 4.574 4.480 0.094 RESID 326 (T): CA 57.906 57.906 61.083 -3.176 RESID 326 (T): H 8.757 8.757 8.304 0.453 RESID 327 (Y): N 122.917 122.917 121.474 1.443 RESID 327 (Y): HA 4.263 4.263 4.321 -0.058 RESID 327 (Y): CA 56.562 56.562 57.667 -1.105 RESID 327 (Y): CB 36.024 36.024 38.777 -2.753 RESID 327 (Y): H 7.366 7.366 7.687 -0.321 RESID 328 (R): N 130.680 130.680 122.456 8.224 RESID 328 (R): HA 4.586 4.586 4.486 0.100 RESID 328 (R): CA 49.939 49.939 52.998 -3.059 RESID 328 (R): CB 28.483 28.483 31.444 -2.961 RESID 328 (R): H 9.161 9.161 8.750 0.411 RESID 329 (P): HA 4.229 4.229 4.661 -0.432 RESID 329 (P): CA 60.011 60.011 63.218 -3.207 RESID 329 (P): CB 29.053 29.053 32.046 -2.993 RESID 330 (M): N 122.104 122.104 122.354 -0.250 RESID 330 (M): HA 4.407 4.407 4.627 -0.220 RESID 330 (M): CA 52.812 52.812 54.995 -2.183 RESID 330 (M): CB 30.785 30.785 33.038 -2.253 RESID 330 (M): H 8.246 8.246 8.456 -0.210 RESID 331 (K): N 122.697 122.697 121.362 1.335 RESID 331 (K): HA 4.313 4.313 4.361 -0.048 RESID 331 (K): CA 53.539 53.539 56.656 -3.117 RESID 331 (K): CB 30.620 30.620 33.313 -2.693 RESID 331 (K): H 8.243 8.243 7.724 0.519 RESID 332 (S): N 118.967 118.967 120.337 -1.370 RESID 332 (S): HA 4.728 4.728 4.665 0.063 RESID 332 (S): CB 60.800 60.800 63.306 -2.506 RESID 332 (S): H 8.342 8.342 8.579 -0.237 RESID 333 (P): HA 4.436 4.436 4.486 -0.050 RESID 333 (P): CA 60.532 60.532 62.810 -2.278 RESID 333 (P): CB 29.365 29.365 32.524 -3.159 RESID 334 (N): N 119.781 119.781 118.474 1.307 RESID 334 (N): HA 4.942 4.942 4.831 0.111 RESID 334 (N): CA 48.632 48.632 52.067 -3.435 RESID 334 (N): CB 36.141 36.141 39.080 -2.939 RESID 334 (N): H 8.350 8.350 8.693 -0.343 RESID 335 (P): HA 4.397 4.397 4.947 -0.550 RESID 335 (P): CA 60.840 60.840 62.858 -2.018 N HA C CA CB H RESID 197 (E): 1.755 -0.043 ----- -2.221 -2.544 -0.109 RESID 198 (P): ----- 0.027 ----- -1.774 -2.399 ----- RESID 199 (A): 0.154 0.238 ----- -3.131 -0.699 -0.857 RESID 200 (G): 4.075 ----- ----- -3.236 ----- 0.261 RESID 201 (D): -0.117 -0.277 ----- -0.852 -3.105 0.747 RESID 202 (M): -0.650 -0.332 ----- -1.495 -2.399 0.177 RESID 203 (I): 1.667 0.059 ----- -1.606 -1.464 0.049 RESID 204 (S): -1.858 0.373 ----- -3.765 -3.291 -0.279 RESID 205 (I): -0.625 -0.090 ----- -2.930 ----- -0.076 RESID 206 (T): 0.155 0.345 ----- -2.444 -1.351 -0.005 RESID 207 (E): 1.911 -0.057 ----- -1.827 -1.447 0.731 RESID 208 (K): -2.553 0.257 ----- -2.584 0.167 -0.075 RESID 209 (I): -2.567 -0.028 ----- -2.082 -0.048 0.133 RESID 210 (Y): -1.071 0.042 ----- -1.081 -3.683 0.283 RESID 211 (V): -1.556 -0.026 ----- -3.606 -1.589 -0.374 RESID 212 (P): ----- 0.536 ----- -2.256 -4.659 ----- RESID 213 (K): 6.828 -0.083 ----- -3.097 -0.917 0.507 RESID 214 (N): -1.333 -0.214 ----- -2.238 -3.422 0.253 RESID 215 (E): 1.667 -0.265 ----- -1.432 -3.173 -0.466 RESID 216 (Y): -3.295 0.013 ----- -2.502 -1.620 -0.277 RESID 217 (P): ----- -0.049 ----- ----- -2.506 ----- RESID 218 (D): -0.719 0.101 ----- ----- -2.422 0.402 RESID 219 (Y): 1.715 -0.308 ----- -2.105 -2.994 -0.255 RESID 220 (N): 3.526 -0.131 ----- -2.632 -3.559 0.858 RESID 221 (F): 2.111 -0.426 ----- -1.551 ----- -0.430 RESID 222 (V): -3.006 -0.627 ----- -1.185 -1.824 0.052 RESID 223 (G): -2.687 ----- ----- -3.172 ----- -0.759 RESID 224 (R): -1.359 -0.250 ----- -2.065 ----- -0.750 RESID 225 (I): -2.325 -0.309 ----- -2.732 -2.581 -0.942 RESID 226 (L): -2.513 -0.441 ----- -0.577 -3.551 -0.059 RESID 227 (G): 0.807 ----- ----- -2.424 ----- 0.673 RESID 228 (P): ----- 0.102 ----- -3.015 -3.462 ----- RESID 229 (R): 1.915 0.248 ----- -3.210 ----- 2.105 RESID 230 (G): 1.425 ----- ----- -2.243 ----- -0.016 RESID 231 (M): -3.838 -0.007 ----- ----- -1.895 0.077 RESID 232 (T): 5.779 -0.167 ----- -1.580 -3.655 0.505 RESID 233 (A): 2.977 -0.162 ----- -1.622 -3.107 0.051 RESID 234 (K): -1.738 -0.107 ----- ----- ----- 0.819 RESID 235 (Q): 0.731 -0.130 ----- -2.607 -3.167 0.457 RESID 236 (L): 1.311 0.115 ----- -1.552 -2.628 0.342 RESID 237 (E): 3.803 -0.043 ----- -0.896 -2.063 0.670 RESID 238 (Q): 2.437 -0.142 ----- -1.647 -2.637 0.551 RESID 239 (D): -2.702 -0.024 ----- -1.635 -2.784 0.867 RESID 240 (T): -3.838 -0.028 ----- -2.601 -0.690 0.107 RESID 241 (G): -0.147 ----- ----- -1.800 ----- 0.533 RESID 242 (C): -1.731 0.270 ----- -2.669 ----- 0.087 RESID 243 (K): -0.536 0.086 ----- -2.764 -1.366 0.248 RESID 244 (I): -2.011 0.250 ----- ----- -2.439 0.821 RESID 245 (M): -2.594 0.160 ----- 1.538 ----- 0.428 RESID 246 (V): 5.552 -0.201 ----- -0.432 -6.561 2.045 RESID 247 (R): 6.331 -0.279 ----- -3.195 ----- 0.850 RESID 248 (G): ----- ----- ----- -4.744 ----- 1.397 RESID 249 (K): -0.096 -0.232 ----- -1.498 -2.535 0.795 RESID 250 (G): ----- ----- ----- -3.227 ----- 0.694 RESID 251 (S): -0.101 -0.346 ----- -2.969 -2.821 0.405 RESID 252 (M): 2.695 0.136 ----- -2.383 -4.016 0.635 RESID 253 (R): 5.323 -0.386 ----- -0.737 -3.161 0.014 RESID 254 (D): -2.605 ----- ----- ----- -3.451 0.108 RESID 255 (K): 2.760 -0.280 ----- -0.013 -3.949 0.430 RESID 256 (S): 3.269 0.075 ----- -1.456 -2.807 -0.076 RESID 257 (K): 5.602 -0.289 ----- -0.504 -2.469 -0.008 RESID 258 (E): -0.041 -0.221 ----- ----- -2.564 0.065 RESID 259 (S): -3.727 -0.548 ----- 0.284 -3.959 0.011 RESID 260 (A): -0.844 -0.658 ----- -0.740 -5.128 -0.722 RESID 263 (G): 2.601 ----- ----- -1.574 ----- 0.772 RESID 264 (K): -0.457 -0.198 ----- -2.534 ----- -0.460 RESID 265 (A): 2.231 -0.308 ----- -1.063 -5.786 0.242 RESID 266 (N): -0.934 0.178 ----- -1.617 -3.369 -0.042 RESID 267 (W): 5.668 -0.453 ----- 0.230 -2.875 0.369 RESID 268 (E): -1.523 -0.444 ----- ----- ----- 0.423 RESID 269 (H): 2.091 -0.263 ----- 1.278 -1.000 -0.082 RESID 270 (L): -1.587 -0.324 ----- -2.807 ----- -0.889 RESID 271 (E): 0.443 0.043 ----- -2.507 -1.468 -0.678 RESID 272 (D): 2.351 0.020 ----- -3.846 -3.795 0.742 RESID 273 (D): 0.729 0.259 ----- -3.074 -1.762 0.036 RESID 274 (L): 1.631 0.322 ----- -2.448 -0.862 -0.140 RESID 275 (H): 3.017 0.358 ----- -1.609 -4.530 0.188 RESID 276 (V): -0.202 0.089 ----- -3.173 ----- 0.325 RESID 277 (L): 2.367 -0.455 ----- ----- -5.015 0.494 RESID 278 (V): 0.535 -0.004 ----- -2.616 ----- 0.379 RESID 279 (Q): -0.849 0.417 ----- -4.113 -1.182 0.197 RESID 280 (C): 3.069 -0.086 ----- ----- -2.255 -0.375 RESID 281 (E): 2.748 0.625 ----- -3.162 -3.527 -0.269 RESID 282 (D): 2.449 -0.178 ----- ----- -3.810 0.640 RESID 283 (T): -0.417 0.093 ----- ----- -2.490 2.167 RESID 284 (E): 2.006 0.081 ----- -1.494 -1.752 0.114 RESID 285 (N): 0.285 -0.261 ----- -2.062 -4.661 0.074 RESID 286 (R): 1.176 -0.144 ----- -1.799 ----- 0.096 RESID 287 (V): -2.757 -0.008 ----- -1.735 -3.196 0.261 RESID 288 (H): 0.710 -0.057 ----- -2.599 -3.509 0.003 RESID 289 (I): 0.829 -0.028 ----- -3.290 -1.702 -0.665 RESID 290 (K): 1.319 -0.066 ----- -2.087 -1.289 0.277 RESID 291 (L): -2.644 -0.011 ----- -2.087 -2.123 0.644 RESID 292 (Q): -0.603 -0.089 ----- -2.060 -2.980 -0.475 RESID 293 (A): -0.962 -0.150 ----- -2.151 -3.270 -0.080 RESID 294 (A): -0.975 0.026 ----- -2.024 -1.396 -0.041 RESID 295 (L): 3.221 -0.334 ----- -1.716 -2.196 0.935 RESID 296 (E): -2.145 -0.052 ----- -2.334 -2.329 0.140 RESID 297 (Q): -1.463 -0.085 ----- -1.833 ----- -0.281 RESID 298 (V): 3.156 -0.397 ----- -1.465 -2.305 0.839 RESID 299 (K): -1.222 -0.414 ----- -0.696 -2.365 1.038 RESID 300 (K): -0.328 -0.125 ----- -1.717 -2.836 -0.275 RESID 301 (L): -0.320 0.008 ----- -1.679 -3.144 -0.250 RESID 302 (L): -0.474 -0.145 ----- -2.921 ----- 0.075 RESID 303 (I): -2.117 0.034 ----- -3.310 -2.244 -0.635 RESID 304 (P): ----- -0.731 ----- -2.383 -3.202 ----- RESID 305 (A): 4.360 -0.107 ----- -2.434 -2.913 -0.284 RESID 306 (P): ----- -0.153 ----- -1.560 -2.981 ----- RESID 307 (E): 3.520 -0.051 ----- -1.303 -2.301 0.361 RESID 308 (G): 0.764 ----- ----- -2.998 ----- -0.740 RESID 309 (T): -4.916 ----- ----- ----- -1.955 0.257 RESID 310 (D): 1.999 -0.417 ----- ----- -3.972 0.460 RESID 311 (E): 1.302 -0.167 ----- -2.471 -2.834 -0.615 RESID 312 (L): -1.970 -0.063 ----- -1.361 -2.591 -0.082 RESID 313 (K): 4.050 0.185 ----- -1.832 ----- -0.759 RESID 314 (R): 0.911 -0.619 ----- -0.923 -3.716 0.528 RESID 315 (K): -2.460 -0.091 ----- ----- -2.095 -0.546 RESID 316 (Q): 1.253 -0.215 ----- -1.763 ----- 0.619 RESID 317 (L): -3.369 -0.375 ----- -1.988 ----- 0.545 RESID 318 (M): 4.235 -0.168 ----- ----- -2.182 0.386 RESID 319 (E): 0.107 -0.270 ----- -1.694 -3.140 0.792 RESID 320 (L): -1.245 -0.293 ----- -2.799 -1.376 0.717 RESID 321 (A): -0.275 -0.464 ----- -3.132 -3.498 -0.699 RESID 322 (I): 1.889 -0.284 ----- 0.460 -2.163 0.607 RESID 323 (I): 1.364 -0.087 ----- -1.450 -2.704 0.409 RESID 324 (N): -0.510 -0.013 ----- ----- -2.413 0.565 RESID 325 (G): 1.748 ----- ----- -1.861 ----- 0.099 RESID 326 (T): -5.503 0.094 ----- -3.176 ----- 0.453 RESID 327 (Y): 1.443 -0.058 ----- -1.105 -2.753 -0.321 RESID 328 (R): 8.224 0.100 ----- -3.059 -2.961 0.411 RESID 329 (P): ----- -0.432 ----- -3.207 -2.993 ----- RESID 330 (M): -0.250 -0.220 ----- -2.183 -2.253 -0.210 RESID 331 (K): 1.335 -0.048 ----- -3.117 -2.693 0.519 RESID 332 (S): -1.370 0.063 ----- ----- -2.506 -0.237 RESID 333 (P): ----- -0.050 ----- -2.278 -3.159 ----- RESID 334 (N): 1.307 0.111 ----- -3.435 -2.939 -0.343 RESID 335 (P): ----- -0.550 ----- -2.018 ----- ----- DATA CS_STAT_INFO N RMS: 2.610 ppm Count: 126 Average Difference: -0.509 +/- 2.570 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 145 Average Difference: 0.056 +/- 0.282 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: 2.309 ppm Count: 120 Average Difference: 2.068 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 2.910 ppm Count: 107 Average Difference: 2.698 +/- 1.095 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 128 Average Difference: -0.183 +/- 0.563 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 196 (P): HA 4.520 4.520 4.582 -0.062 RESID 196 (P): CA 59.450 59.450 62.397 -2.947 RESID 196 (P): CB 29.740 29.740 32.608 -2.868 RESID 197 (E): N 120.775 120.775 119.346 1.429 RESID 197 (E): HA 4.403 4.403 4.436 -0.033 RESID 197 (E): CA 52.272 52.272 54.123 -1.851 RESID 197 (E): CB 26.014 26.014 28.343 -2.329 RESID 197 (E): H 8.420 8.420 8.457 -0.037 RESID 198 (P): HA 4.293 4.293 4.276 0.017 RESID 198 (P): CA 61.523 61.523 63.616 -2.093 RESID 198 (P): CB 29.844 29.844 31.976 -2.132 RESID 199 (A): N 123.905 123.905 125.672 -1.767 RESID 199 (A): HA 4.548 4.548 4.274 0.274 RESID 199 (A): CA 49.701 49.701 52.957 -3.256 RESID 199 (A): CB 18.693 18.693 19.765 -1.072 RESID 199 (A): H 7.598 7.598 8.672 -1.074 RESID 200 (G): N 109.462 109.462 104.757 4.705 RESID 200 (G): CA 41.807 41.807 44.938 -3.131 RESID 200 (G): H 8.490 8.490 8.263 0.227 RESID 201 (D): N 119.091 119.091 120.595 -1.504 RESID 201 (D): HA 4.594 4.594 4.929 -0.335 RESID 201 (D): CA 51.689 51.689 53.276 -1.587 RESID 201 (D): CB 39.128 39.128 43.419 -4.291 RESID 201 (D): H 8.568 8.568 7.989 0.579 RESID 202 (M): N 119.572 119.572 120.652 -1.080 RESID 202 (M): HA 4.245 4.245 4.581 -0.336 RESID 202 (M): CA 53.090 53.090 53.695 -0.605 RESID 202 (M): CB 30.395 30.395 32.631 -2.236 RESID 202 (M): H 8.448 8.448 8.423 0.025 RESID 203 (I): N 123.952 123.952 122.666 1.286 RESID 203 (I): HA 4.514 4.514 4.655 -0.141 RESID 203 (I): CA 57.199 57.199 59.142 -1.943 RESID 203 (I): CB 38.868 38.868 41.252 -2.385 RESID 203 (I): H 8.761 8.761 8.815 -0.054 RESID 204 (S): N 116.306 116.306 118.135 -1.829 RESID 204 (S): HA 5.443 5.443 5.262 0.181 RESID 204 (S): CA 53.196 53.196 56.661 -3.465 RESID 204 (S): CB 61.597 61.597 64.677 -3.079 RESID 204 (S): H 8.031 8.031 8.278 -0.247 RESID 205 (I): N 126.202 126.202 126.942 -0.740 RESID 205 (I): HA 4.587 4.587 4.601 -0.014 RESID 205 (I): CA 57.379 57.379 60.302 -2.923 RESID 205 (I): H 8.885 8.885 8.805 0.080 RESID 206 (T): N 117.531 117.531 117.079 0.452 RESID 206 (T): HA 5.401 5.401 5.104 0.297 RESID 206 (T): CA 57.951 57.951 60.445 -2.494 RESID 206 (T): CB 69.033 69.033 70.293 -1.260 RESID 206 (T): H 8.191 8.191 8.129 0.062 RESID 207 (E): N 125.429 125.429 123.371 2.058 RESID 207 (E): HA 4.665 4.665 4.683 -0.018 RESID 207 (E): CA 52.426 52.426 54.428 -2.002 RESID 207 (E): CB 31.341 31.341 32.696 -1.355 RESID 207 (E): H 9.087 9.087 8.332 0.755 RESID 208 (K): N 123.082 123.082 125.989 -2.907 RESID 208 (K): HA 5.125 5.125 4.614 0.511 RESID 208 (K): CA 52.331 52.331 55.240 -2.909 RESID 208 (K): CB 32.992 32.992 32.534 0.458 RESID 208 (K): H 8.512 8.512 8.589 -0.077 RESID 209 (I): N 125.011 125.011 129.224 -4.213 RESID 209 (I): HA 4.402 4.402 4.384 0.018 RESID 209 (I): CA 56.865 56.865 59.161 -2.296 RESID 209 (I): CB 38.232 38.232 37.737 0.495 RESID 209 (I): H 9.013 9.013 8.736 0.277 RESID 210 (Y): N 126.042 126.042 127.324 -1.282 RESID 210 (Y): HA 4.409 4.409 4.382 0.027 RESID 210 (Y): CA 58.038 58.038 59.214 -1.176 RESID 210 (Y): CB 35.578 35.578 39.292 -3.714 RESID 210 (Y): H 9.007 9.007 8.673 0.334 RESID 211 (V): N 122.127 122.127 123.079 -0.952 RESID 211 (V): HA 3.972 3.972 4.068 -0.096 RESID 211 (V): CA 56.961 56.961 59.518 -2.557 RESID 211 (V): CB 30.205 30.205 31.486 -1.281 RESID 211 (V): H 7.831 7.831 8.136 -0.305 RESID 212 (P): HA 5.042 5.042 4.594 0.448 RESID 212 (P): CA 60.929 60.929 62.793 -1.864 RESID 212 (P): CB 25.418 25.418 29.880 -4.462 RESID 213 (K): N 124.972 124.972 119.261 5.711 RESID 213 (K): HA 4.243 4.243 4.388 -0.145 RESID 213 (K): CA 55.431 55.431 58.517 -3.087 RESID 213 (K): CB 30.209 30.209 31.031 -0.822 RESID 213 (K): H 8.568 8.568 7.831 0.737 RESID 214 (N): N 115.132 115.132 116.618 -1.486 RESID 214 (N): HA 4.461 4.461 4.643 -0.182 RESID 214 (N): CA 52.661 52.661 55.285 -2.624 RESID 214 (N): CB 35.061 35.061 38.145 -3.084 RESID 214 (N): H 8.696 8.696 8.363 0.333 RESID 215 (E): N 118.788 118.788 117.405 1.383 RESID 215 (E): HA 3.974 3.974 4.254 -0.280 RESID 215 (E): CA 55.537 55.537 56.880 -1.343 RESID 215 (E): CB 28.048 28.048 30.309 -2.261 RESID 215 (E): H 7.708 7.708 8.156 -0.448 RESID 216 (Y): N 115.941 115.941 119.308 -3.367 RESID 216 (Y): HA 5.075 5.075 5.079 -0.004 RESID 216 (Y): CA 52.336 52.336 54.864 -2.528 RESID 216 (Y): CB 36.207 36.207 38.043 -1.836 RESID 216 (Y): H 7.333 7.333 7.585 -0.252 RESID 217 (P): HA 4.723 4.723 4.805 -0.082 RESID 217 (P): CB 29.600 29.600 32.129 -2.529 RESID 218 (D): N 116.369 116.369 116.912 -0.543 RESID 218 (D): HA 4.806 4.806 4.701 0.105 RESID 218 (D): CB 38.614 38.614 40.995 -2.381 RESID 218 (D): H 8.612 8.612 8.235 0.377 RESID 219 (Y): N 122.283 122.283 120.539 1.744 RESID 219 (Y): HA 4.200 4.200 4.504 -0.304 RESID 219 (Y): CA 55.811 55.811 57.848 -2.037 RESID 219 (Y): CB 37.281 37.281 40.282 -3.001 RESID 219 (Y): H 7.482 7.482 7.721 -0.239 RESID 220 (N): N 126.813 126.813 123.438 3.375 RESID 220 (N): HA 4.665 4.665 4.765 -0.100 RESID 220 (N): CA 48.256 48.256 50.837 -2.581 RESID 220 (N): CB 33.860 33.860 37.253 -3.393 RESID 220 (N): H 8.305 8.305 7.352 0.953 RESID 221 (F): N 124.085 124.085 121.881 2.204 RESID 221 (F): HA 4.009 4.009 4.450 -0.441 RESID 221 (F): CA 59.829 59.829 61.377 -1.548 RESID 221 (F): H 8.037 8.037 8.382 -0.345 RESID 222 (V): N 116.566 116.566 119.390 -2.824 RESID 222 (V): HA 3.094 3.094 3.717 -0.623 RESID 222 (V): CA 65.205 65.205 66.242 -1.037 RESID 222 (V): CB 29.151 29.151 30.863 -1.712 RESID 222 (V): H 8.198 8.198 8.142 0.056 RESID 223 (G): N 102.649 102.649 106.948 -4.299 RESID 223 (G): CA 43.339 43.339 46.565 -3.226 RESID 223 (G): H 7.674 7.674 8.197 -0.523 RESID 224 (R): N 119.227 119.227 121.346 -2.119 RESID 224 (R): HA 4.188 4.188 4.423 -0.235 RESID 224 (R): CA 54.847 54.847 57.169 -2.322 RESID 224 (R): H 6.626 6.626 7.435 -0.809 RESID 225 (I): N 116.401 116.401 118.369 -1.968 RESID 225 (I): HA 3.611 3.611 3.959 -0.348 RESID 225 (I): CA 60.810 60.810 63.424 -2.614 RESID 225 (I): CB 36.034 36.034 38.658 -2.624 RESID 225 (I): H 7.353 7.353 8.250 -0.897 RESID 226 (L): N 113.863 113.863 116.063 -2.200 RESID 226 (L): HA 3.817 3.817 4.251 -0.434 RESID 226 (L): CA 54.884 54.884 55.327 -0.443 RESID 226 (L): CB 38.696 38.696 42.616 -3.920 RESID 226 (L): H 7.466 7.466 7.435 0.031 RESID 227 (G): N 105.825 105.825 105.544 0.281 RESID 227 (G): CA 41.976 41.976 44.252 -2.276 RESID 227 (G): H 7.998 7.998 7.586 0.412 RESID 228 (P): HA 4.587 4.587 4.468 0.119 RESID 228 (P): CA 60.393 60.393 63.478 -3.085 RESID 228 (P): CB 28.263 28.263 31.698 -3.435 RESID 229 (R): N 122.741 122.741 121.451 1.290 RESID 229 (R): HA 4.157 4.157 3.925 0.232 RESID 229 (R): CA 53.711 53.711 56.870 -3.159 RESID 229 (R): H 11.042 11.042 8.951 2.091 RESID 230 (G): N 105.308 105.308 104.028 1.280 RESID 230 (G): CA 43.870 43.870 45.627 -1.757 RESID 230 (G): H 7.963 7.963 8.145 -0.182 RESID 231 (M): N 115.436 115.436 119.805 -4.369 RESID 231 (M): HA 4.060 4.060 4.096 -0.036 RESID 231 (M): CB 30.186 30.186 32.594 -2.408 RESID 231 (M): H 8.273 8.273 8.407 -0.134 RESID 232 (T): N 120.097 120.097 114.653 5.444 RESID 232 (T): HA 4.064 4.064 4.230 -0.166 RESID 232 (T): CA 64.205 64.205 65.229 -1.024 RESID 232 (T): CB 64.934 64.934 68.863 -3.929 RESID 232 (T): H 8.243 8.243 7.890 0.353 RESID 233 (A): N 128.050 128.050 124.789 3.261 RESID 233 (A): HA 3.983 3.983 4.187 -0.204 RESID 233 (A): CA 53.223 53.223 54.751 -1.528 RESID 233 (A): CB 15.405 15.405 18.466 -3.061 RESID 233 (A): H 7.596 7.596 7.358 0.238 RESID 234 (K): N 116.387 116.387 118.296 -1.909 RESID 234 (K): HA 4.178 4.178 4.103 0.075 RESID 234 (K): H 8.600 8.600 8.409 0.191 RESID 235 (Q): N 120.486 120.486 119.451 1.035 RESID 235 (Q): HA 3.995 3.995 4.142 -0.147 RESID 235 (Q): CA 56.028 56.028 58.657 -2.629 RESID 235 (Q): CB 25.560 25.560 28.672 -3.112 RESID 235 (Q): H 8.021 8.021 7.530 0.491 RESID 236 (L): N 121.862 121.862 120.623 1.239 RESID 236 (L): HA 4.255 4.255 4.127 0.128 RESID 236 (L): CA 55.757 55.757 57.313 -1.556 RESID 236 (L): CB 39.622 39.622 42.341 -2.719 RESID 236 (L): H 7.971 7.971 7.562 0.409 RESID 237 (E): N 122.004 122.004 117.624 4.380 RESID 237 (E): HA 4.174 4.174 4.187 -0.013 RESID 237 (E): CA 57.396 57.396 58.313 -0.917 RESID 237 (E): CB 27.425 27.425 29.502 -2.077 RESID 237 (E): H 8.571 8.571 8.096 0.475 RESID 238 (Q): N 120.043 120.043 117.629 2.414 RESID 238 (Q): HA 4.060 4.060 4.214 -0.154 RESID 238 (Q): CA 56.174 56.174 57.868 -1.694 RESID 238 (Q): CB 25.974 25.974 28.623 -2.649 RESID 238 (Q): H 8.168 8.168 7.638 0.530 RESID 239 (D): N 118.520 118.520 121.270 -2.750 RESID 239 (D): HA 4.489 4.489 4.519 -0.030 RESID 239 (D): CA 54.491 54.491 56.123 -1.632 RESID 239 (D): CB 38.590 38.590 41.390 -2.800 RESID 239 (D): H 8.830 8.830 7.860 0.970 RESID 240 (T): N 105.737 105.737 109.609 -3.872 RESID 240 (T): HA 4.462 4.462 4.500 -0.038 RESID 240 (T): CA 59.548 59.548 62.530 -2.982 RESID 240 (T): CB 70.045 70.045 70.653 -0.608 RESID 240 (T): H 7.927 7.927 7.901 0.026 RESID 241 (G): N 111.220 111.220 112.311 -1.091 RESID 241 (G): CA 43.996 43.996 46.160 -2.164 RESID 241 (G): H 8.273 8.273 7.943 0.330 RESID 242 (C): N 117.075 117.075 118.163 -1.088 RESID 242 (C): HA 4.975 4.975 4.756 0.219 RESID 242 (C): CA 55.698 55.698 58.910 -3.212 RESID 242 (C): H 7.609 7.609 7.628 -0.019 RESID 243 (K): N 120.980 120.980 121.755 -0.775 RESID 243 (K): HA 4.628 4.628 4.547 0.081 RESID 243 (K): CA 52.337 52.337 55.496 -3.159 RESID 243 (K): CB 32.166 32.166 33.172 -1.006 RESID 243 (K): H 8.800 8.800 8.744 0.056 RESID 244 (I): N 124.101 124.101 127.946 -3.845 RESID 244 (I): HA 4.893 4.893 4.719 0.174 RESID 244 (I): CB 37.021 37.021 39.546 -2.525 RESID 244 (I): H 9.368 9.368 8.296 1.072 RESID 245 (M): N 124.778 124.778 127.100 -2.322 RESID 245 (M): HA 4.895 4.895 4.777 0.118 RESID 245 (M): CA 56.592 56.592 54.986 1.606 RESID 245 (M): H 8.938 8.938 8.473 0.465 RESID 246 (V): N 128.323 128.323 120.392 7.931 RESID 246 (V): HA 4.519 4.519 4.914 -0.395 RESID 246 (V): CA 60.826 60.826 60.844 -0.019 RESID 246 (V): CB 27.942 27.942 34.479 -6.537 RESID 246 (V): H 10.519 10.519 8.393 2.126 RESID 247 (R): N 131.251 131.251 122.995 8.256 RESID 247 (R): HA 4.564 4.564 4.546 0.018 RESID 247 (R): CA 50.885 50.885 54.501 -3.616 RESID 247 (R): H 8.823 8.823 8.110 0.713 RESID 248 (G): CA 40.579 40.579 45.477 -4.898 RESID 248 (G): H 9.651 9.651 7.836 1.815 RESID 249 (K): N 121.902 121.902 119.382 2.520 RESID 249 (K): HA 4.175 4.175 4.085 0.090 RESID 249 (K): CA 56.147 56.147 57.745 -1.598 RESID 249 (K): CB 30.081 30.081 32.658 -2.577 RESID 249 (K): H 9.021 9.021 8.540 0.481 RESID 250 (G): CA 42.573 42.573 45.233 -2.660 RESID 250 (G): H 9.642 9.642 7.940 1.702 RESID 251 (S): N 114.341 114.341 115.436 -1.095 RESID 251 (S): HA 4.010 4.010 4.390 -0.380 RESID 251 (S): CA 57.346 57.346 58.981 -1.635 RESID 251 (S): CB 60.867 60.867 64.510 -3.643 RESID 251 (S): H 8.394 8.394 7.677 0.717 RESID 252 (M): N 120.894 120.894 117.217 3.677 RESID 252 (M): HA 4.912 4.912 4.702 0.210 RESID 252 (M): CA 52.648 52.648 55.389 -2.741 RESID 252 (M): CB 31.516 31.516 35.145 -3.629 RESID 252 (M): H 8.069 8.069 7.154 0.915 RESID 253 (R): N 123.655 123.655 117.991 5.664 RESID 253 (R): HA 4.161 4.161 4.560 -0.399 RESID 253 (R): CA 55.130 55.130 55.938 -0.808 RESID 253 (R): CB 27.905 27.905 31.506 -3.601 RESID 253 (R): H 8.603 8.603 8.609 -0.006 RESID 254 (D): N 118.471 118.471 117.548 0.923 RESID 254 (D): CB 38.398 38.398 40.380 -1.982 RESID 254 (D): H 8.131 8.131 8.386 -0.255 RESID 255 (K): N 124.590 124.590 117.564 7.026 RESID 255 (K): HA 4.215 4.215 4.460 -0.245 RESID 255 (K): CA 55.313 55.313 56.596 -1.283 RESID 255 (K): CB 29.873 29.873 33.228 -3.355 RESID 255 (K): H 8.484 8.484 8.112 0.372 RESID 256 (S): N 116.799 116.799 114.224 2.575 RESID 256 (S): HA 4.335 4.335 4.535 -0.200 RESID 256 (S): CA 57.958 57.958 58.837 -0.878 RESID 256 (S): CB 60.238 60.238 63.926 -3.688 RESID 256 (S): H 8.425 8.425 7.910 0.515 RESID 257 (K): N 123.862 123.862 118.666 5.196 RESID 257 (K): HA 4.135 4.135 4.565 -0.430 RESID 257 (K): CA 55.503 55.503 55.542 -0.039 RESID 257 (K): CB 30.002 30.002 32.819 -2.817 RESID 257 (K): H 7.896 7.896 7.717 0.179 RESID 258 (E): N 121.213 121.213 122.392 -1.179 RESID 258 (E): HA 4.039 4.039 4.205 -0.166 RESID 258 (E): CB 27.541 27.541 29.808 -2.267 RESID 258 (E): H 8.088 8.088 8.137 -0.049 RESID 259 (S): N 113.805 113.805 117.716 -3.911 RESID 259 (S): HA 4.180 4.180 4.294 -0.114 RESID 259 (S): CA 57.840 57.840 59.442 -1.602 RESID 259 (S): CB 60.505 60.505 62.438 -1.933 RESID 259 (S): H 8.088 8.088 8.752 -0.664 RESID 260 (A): N 122.760 122.760 120.232 2.528 RESID 260 (A): HA 4.139 4.139 4.579 -0.440 RESID 260 (A): CA 50.798 50.798 52.313 -1.515 RESID 260 (A): CB 15.881 15.881 19.980 -4.099 RESID 260 (A): H 7.727 7.727 7.719 0.008 RESID 263 (G): N 112.290 112.290 103.635 8.655 RESID 263 (G): CA 42.713 42.713 44.566 -1.853 RESID 263 (G): H 8.937 8.937 7.685 1.252 RESID 264 (K): N 120.287 120.287 118.549 1.738 RESID 264 (K): HA 4.361 4.361 4.611 -0.250 RESID 264 (K): CA 52.901 52.901 55.230 -2.329 RESID 264 (K): H 7.859 7.859 8.214 -0.355 RESID 265 (A): N 125.635 125.635 121.563 4.072 RESID 265 (A): HA 4.207 4.207 4.722 -0.515 RESID 265 (A): CA 50.709 50.709 51.647 -0.938 RESID 265 (A): CB 15.840 15.840 21.482 -5.642 RESID 265 (A): H 8.433 8.433 8.206 0.227 RESID 266 (N): N 115.845 115.845 117.556 -1.711 RESID 266 (N): HA 4.576 4.576 4.824 -0.248 RESID 266 (N): CA 52.589 52.589 53.678 -1.089 RESID 266 (N): CB 35.424 35.424 38.940 -3.516 RESID 266 (N): H 8.666 8.666 8.733 -0.067 RESID 267 (W): N 120.265 120.265 117.821 2.444 RESID 267 (W): HA 4.581 4.581 4.952 -0.371 RESID 267 (W): CA 54.477 54.477 54.359 0.118 RESID 267 (W): CB 25.853 25.853 28.842 -2.989 RESID 267 (W): H 8.107 8.107 7.850 0.257 RESID 268 (E): N 117.073 117.073 119.274 -2.201 RESID 268 (E): HA 4.100 4.100 4.228 -0.128 RESID 268 (E): H 8.122 8.122 8.697 -0.575 RESID 269 (H): N 117.078 117.078 113.888 3.190 RESID 269 (H): HA 4.615 4.615 4.787 -0.172 RESID 269 (H): CA 54.621 54.621 54.171 0.450 RESID 269 (H): CB 28.133 28.133 29.135 -1.002 RESID 269 (H): H 8.123 8.123 7.725 0.398 RESID 270 (L): N 119.587 119.587 124.433 -4.846 RESID 270 (L): HA 4.078 4.078 4.195 -0.117 RESID 270 (L): CA 53.396 53.396 54.662 -1.266 RESID 270 (L): H 7.414 7.414 7.349 0.065 RESID 271 (E): N 116.068 116.068 121.979 -5.911 RESID 271 (E): HA 4.426 4.426 4.209 0.217 RESID 271 (E): CA 53.353 53.353 56.236 -2.883 RESID 271 (E): CB 27.355 27.355 29.808 -2.453 RESID 271 (E): H 7.823 7.823 8.238 -0.415 RESID 272 (D): N 121.904 121.904 120.075 1.829 RESID 272 (D): HA 4.954 4.954 4.726 0.228 RESID 272 (D): CA 49.338 49.338 54.434 -5.096 RESID 272 (D): CB 40.693 40.693 42.149 -1.456 RESID 272 (D): H 8.203 8.203 8.072 0.131 RESID 273 (D): N 121.414 121.414 119.973 1.441 RESID 273 (D): HA 4.834 4.834 4.963 -0.130 RESID 273 (D): CA 52.365 52.365 53.435 -1.070 RESID 273 (D): CB 39.709 39.709 43.167 -3.458 RESID 273 (D): H 8.676 8.676 8.759 -0.083 RESID 274 (L): N 122.979 122.979 120.595 2.384 RESID 274 (L): HA 4.630 4.630 4.431 0.199 RESID 274 (L): CA 54.081 54.081 55.896 -1.815 RESID 274 (L): CB 39.565 39.565 39.908 -0.343 RESID 274 (L): H 8.482 8.482 8.566 -0.084 RESID 275 (H): N 123.752 123.752 121.290 2.462 RESID 275 (H): HA 5.149 5.149 4.815 0.334 RESID 275 (H): CA 52.690 52.690 54.310 -1.620 RESID 275 (H): CB 28.687 28.687 33.209 -4.522 RESID 275 (H): H 9.203 9.203 8.905 0.298 RESID 276 (V): N 118.465 118.465 121.028 -2.563 RESID 276 (V): HA 4.609 4.609 4.610 -0.001 RESID 276 (V): CA 57.835 57.835 61.279 -3.444 RESID 276 (V): H 9.069 9.069 8.896 0.173 RESID 277 (L): N 127.820 127.820 124.907 2.913 RESID 277 (L): HA 5.139 5.139 5.505 -0.366 RESID 277 (L): CB 42.009 42.009 47.110 -5.101 RESID 277 (L): H 9.537 9.537 8.700 0.837 RESID 278 (V): N 124.227 124.227 123.619 0.608 RESID 278 (V): HA 4.855 4.855 4.865 -0.010 RESID 278 (V): CA 58.076 58.076 61.285 -3.209 RESID 278 (V): H 8.849 8.849 8.190 0.659 RESID 279 (Q): N 126.897 126.897 127.146 -0.249 RESID 279 (Q): HA 5.404 5.404 5.183 0.221 RESID 279 (Q): CA 51.082 51.082 54.623 -3.541 RESID 279 (Q): CB 30.449 30.449 32.418 -1.969 RESID 279 (Q): H 8.982 8.982 8.728 0.254 RESID 280 (C): N 125.882 125.882 122.888 2.994 RESID 280 (C): HA 4.689 4.689 4.853 -0.164 RESID 280 (C): CB 28.581 28.581 31.040 -2.458 RESID 280 (C): H 8.965 8.965 9.076 -0.111 RESID 281 (E): N 128.541 128.541 125.392 3.149 RESID 281 (E): HA 5.693 5.693 5.170 0.523 RESID 281 (E): CA 51.662 51.662 54.923 -3.261 RESID 281 (E): CB 29.476 29.476 32.860 -3.384 RESID 281 (E): H 8.419 8.419 8.723 -0.304 RESID 282 (D): N 124.692 124.692 122.411 2.281 RESID 282 (D): HA 4.723 4.723 4.817 -0.094 RESID 282 (D): CB 40.341 40.341 44.149 -3.808 RESID 282 (D): H 8.868 8.868 8.270 0.598 RESID 283 (T): N 112.725 112.725 113.003 -0.278 RESID 283 (T): HA 4.723 4.723 4.660 0.063 RESID 283 (T): CB 67.165 67.165 69.654 -2.489 RESID 283 (T): H 10.519 10.519 8.275 2.244 RESID 284 (E): N 122.988 122.988 120.871 2.117 RESID 284 (E): HA 3.999 3.999 3.904 0.095 RESID 284 (E): CA 57.597 57.597 59.159 -1.562 RESID 284 (E): CB 27.567 27.567 29.287 -1.720 RESID 284 (E): H 9.108 9.108 8.976 0.132 RESID 285 (N): N 113.320 113.320 112.002 1.318 RESID 285 (N): HA 4.562 4.562 4.762 -0.200 RESID 285 (N): CA 51.484 51.484 52.614 -1.130 RESID 285 (N): CB 34.389 34.389 38.644 -4.255 RESID 285 (N): H 8.281 8.281 7.993 0.288 RESID 286 (R): N 118.847 118.847 118.874 -0.027 RESID 286 (R): HA 4.393 4.393 4.495 -0.102 RESID 286 (R): CA 54.707 54.707 56.845 -2.138 RESID 286 (R): H 7.847 7.847 7.707 0.140 RESID 287 (V): N 118.440 118.440 120.990 -2.550 RESID 287 (V): HA 3.697 3.697 3.683 0.014 RESID 287 (V): CA 63.027 63.027 64.931 -1.904 RESID 287 (V): CB 28.764 28.764 31.939 -3.175 RESID 287 (V): H 8.353 8.353 8.185 0.168 RESID 288 (H): N 119.101 119.101 118.347 0.754 RESID 288 (H): HA 4.285 4.285 4.342 -0.057 RESID 288 (H): CA 56.820 56.820 59.474 -2.654 RESID 288 (H): CB 25.934 25.934 29.438 -3.504 RESID 288 (H): H 8.090 8.090 8.079 0.011 RESID 289 (I): N 121.103 121.103 120.150 0.953 RESID 289 (I): HA 3.738 3.738 3.766 -0.028 RESID 289 (I): CA 61.959 61.959 65.226 -3.267 RESID 289 (I): CB 35.986 35.986 37.679 -1.693 RESID 289 (I): H 7.320 7.320 8.121 -0.801 RESID 290 (K): N 120.504 120.504 119.280 1.224 RESID 290 (K): HA 4.010 4.010 4.099 -0.089 RESID 290 (K): CA 57.206 57.206 59.358 -2.152 RESID 290 (K): CB 31.015 31.015 32.384 -1.369 RESID 290 (K): H 7.804 7.804 7.520 0.284 RESID 291 (L): N 119.933 119.933 122.084 -2.151 RESID 291 (L): HA 4.102 4.102 4.127 -0.025 RESID 291 (L): CA 55.616 55.616 57.532 -1.916 RESID 291 (L): CB 39.739 39.739 42.235 -2.496 RESID 291 (L): H 8.192 8.192 7.651 0.541 RESID 292 (Q): N 116.950 116.950 117.838 -0.888 RESID 292 (Q): HA 3.929 3.929 4.021 -0.092 RESID 292 (Q): CA 56.535 56.535 58.614 -2.079 RESID 292 (Q): CB 25.256 25.256 28.226 -2.970 RESID 292 (Q): H 8.014 8.014 8.452 -0.438 RESID 293 (A): N 120.597 120.597 121.082 -0.485 RESID 293 (A): HA 4.232 4.232 4.290 -0.058 RESID 293 (A): CA 52.279 52.279 54.506 -2.227 RESID 293 (A): CB 15.245 15.245 18.461 -3.216 RESID 293 (A): H 7.565 7.565 7.572 -0.007 RESID 294 (A): N 121.033 121.033 122.037 -1.004 RESID 294 (A): HA 4.073 4.073 4.046 0.027 RESID 294 (A): CA 53.013 53.013 54.979 -1.966 RESID 294 (A): CB 17.471 17.471 18.866 -1.395 RESID 294 (A): H 7.873 7.873 7.549 0.324 RESID 295 (L): N 118.354 118.354 115.089 3.265 RESID 295 (L): HA 3.811 3.811 4.162 -0.351 RESID 295 (L): CA 55.744 55.744 57.399 -1.655 RESID 295 (L): CB 38.901 38.901 41.004 -2.103 RESID 295 (L): H 8.913 8.913 8.151 0.762 RESID 296 (E): N 116.959 116.959 119.191 -2.232 RESID 296 (E): HA 3.962 3.962 4.017 -0.055 RESID 296 (E): CA 56.782 56.782 59.160 -2.378 RESID 296 (E): CB 26.745 26.745 29.040 -2.295 RESID 296 (E): H 7.982 7.982 7.842 0.140 RESID 297 (Q): N 116.810 116.810 118.026 -1.216 RESID 297 (Q): HA 4.073 4.073 4.159 -0.086 RESID 297 (Q): CA 56.281 56.281 58.143 -1.862 RESID 297 (Q): H 7.362 7.362 7.669 -0.307 RESID 298 (V): N 119.803 119.803 117.266 2.537 RESID 298 (V): HA 3.473 3.473 3.842 -0.369 RESID 298 (V): CA 64.317 64.317 65.842 -1.525 RESID 298 (V): CB 28.926 28.926 31.387 -2.461 RESID 298 (V): H 8.416 8.416 7.607 0.809 RESID 299 (K): N 117.554 117.554 120.087 -2.533 RESID 299 (K): HA 3.733 3.733 4.029 -0.296 RESID 299 (K): CA 58.077 58.077 59.625 -1.548 RESID 299 (K): CB 29.544 29.544 32.131 -2.587 RESID 299 (K): H 8.618 8.618 7.526 1.092 RESID 300 (K): N 116.590 116.590 117.674 -1.084 RESID 300 (K): HA 4.040 4.040 4.134 -0.094 RESID 300 (K): CA 56.469 56.469 57.483 -1.014 RESID 300 (K): CB 29.910 29.910 32.146 -2.236 RESID 300 (K): H 7.196 7.196 7.596 -0.400 RESID 301 (L): N 117.551 117.551 116.476 1.075 RESID 301 (L): HA 4.257 4.257 4.310 -0.053 RESID 301 (L): CA 53.245 53.245 54.447 -1.202 RESID 301 (L): CB 39.570 39.570 42.582 -3.012 RESID 301 (L): H 7.470 7.470 7.683 -0.213 RESID 302 (L): N 116.885 116.885 118.330 -1.445 RESID 302 (L): HA 4.376 4.376 4.482 -0.106 RESID 302 (L): CA 52.181 52.181 55.640 -3.459 RESID 302 (L): H 7.316 7.316 7.341 -0.025 RESID 303 (I): N 117.289 117.289 118.076 -0.787 RESID 303 (I): HA 4.313 4.313 4.256 0.057 RESID 303 (I): CA 55.028 55.028 57.313 -2.285 RESID 303 (I): CB 36.552 36.552 38.694 -2.143 RESID 303 (I): H 6.791 6.791 7.466 -0.675 RESID 304 (P): HA 3.586 3.586 4.310 -0.724 RESID 304 (P): CA 60.079 60.079 62.515 -2.436 RESID 304 (P): CB 28.980 28.980 31.728 -2.748 RESID 305 (A): N 126.481 126.481 121.747 4.734 RESID 305 (A): HA 4.576 4.576 4.677 -0.101 RESID 305 (A): CA 47.390 47.390 49.865 -2.475 RESID 305 (A): CB 15.595 15.595 18.867 -3.272 RESID 305 (A): H 7.742 7.742 8.232 -0.490 RESID 306 (P): HA 4.364 4.364 4.444 -0.080 RESID 306 (P): CA 60.735 60.735 62.283 -1.548 RESID 306 (P): CB 29.180 29.180 32.174 -2.994 RESID 307 (E): N 124.401 124.401 121.317 3.084 RESID 307 (E): HA 4.052 4.052 4.127 -0.075 RESID 307 (E): CA 55.918 55.918 57.084 -1.165 RESID 307 (E): CB 26.963 26.963 29.374 -2.411 RESID 307 (E): H 8.797 8.797 8.455 0.342 RESID 308 (G): N 112.042 112.042 111.575 0.467 RESID 308 (G): CA 42.933 42.933 45.854 -2.921 RESID 308 (G): H 8.135 8.135 8.770 -0.635 RESID 309 (T): N 108.826 108.826 113.210 -4.384 RESID 309 (T): CB 67.931 67.931 69.770 -1.839 RESID 309 (T): H 7.881 7.881 7.644 0.237 RESID 310 (D): N 123.569 123.569 122.594 0.975 RESID 310 (D): HA 4.441 4.441 4.860 -0.419 RESID 310 (D): CB 38.174 38.174 40.752 -2.578 RESID 310 (D): H 8.454 8.454 8.107 0.347 RESID 311 (E): N 126.501 126.501 123.031 3.470 RESID 311 (E): HA 4.140 4.140 4.148 -0.008 RESID 311 (E): CA 55.684 55.684 58.425 -2.741 RESID 311 (E): CB 27.055 27.055 29.536 -2.481 RESID 311 (E): H 8.288 8.288 8.757 -0.469 RESID 312 (L): N 119.889 119.889 121.020 -1.131 RESID 312 (L): HA 4.142 4.142 4.180 -0.038 RESID 312 (L): CA 55.352 55.352 56.918 -1.566 RESID 312 (L): CB 38.195 38.195 40.908 -2.713 RESID 312 (L): H 8.069 8.069 7.896 0.173 RESID 313 (K): N 122.866 122.866 119.357 3.509 RESID 313 (K): HA 4.306 4.306 4.385 -0.079 RESID 313 (K): CA 56.044 56.044 58.536 -2.492 RESID 313 (K): H 7.651 7.651 7.650 0.001 RESID 314 (R): N 118.632 118.632 119.602 -0.970 RESID 314 (R): HA 3.682 3.682 4.089 -0.407 RESID 314 (R): CA 58.003 58.003 59.407 -1.404 RESID 314 (R): CB 27.229 27.229 30.364 -3.135 RESID 314 (R): H 7.833 7.833 7.544 0.289 RESID 315 (K): N 117.264 117.264 118.918 -1.654 RESID 315 (K): HA 3.978 3.978 3.997 -0.019 RESID 315 (K): CB 29.905 29.905 32.305 -2.400 RESID 315 (K): H 7.876 7.876 8.199 -0.323 RESID 316 (Q): N 120.021 120.021 117.517 2.504 RESID 316 (Q): HA 3.968 3.968 4.233 -0.265 RESID 316 (Q): CA 56.546 56.546 58.343 -1.797 RESID 316 (Q): H 8.238 8.238 7.667 0.571 RESID 317 (L): N 116.959 116.959 121.338 -4.379 RESID 317 (L): HA 3.764 3.764 4.206 -0.442 RESID 317 (L): CA 54.973 54.973 56.739 -1.766 RESID 317 (L): H 8.283 8.283 7.548 0.735 RESID 318 (M): N 123.694 123.694 119.984 3.710 RESID 318 (M): HA 3.978 3.978 4.172 -0.194 RESID 318 (M): CB 30.412 30.412 31.807 -1.395 RESID 318 (M): H 8.317 8.317 7.768 0.549 RESID 319 (E): N 120.068 120.068 119.708 0.360 RESID 319 (E): HA 3.782 3.782 4.051 -0.269 RESID 319 (E): CA 57.181 57.181 58.878 -1.697 RESID 319 (E): CB 26.155 26.155 29.285 -3.130 RESID 319 (E): H 8.502 8.502 7.658 0.844 RESID 320 (L): N 118.718 118.718 119.912 -1.194 RESID 320 (L): HA 3.805 3.805 4.085 -0.280 RESID 320 (L): CA 54.995 54.995 58.068 -3.072 RESID 320 (L): CB 40.486 40.486 41.683 -1.197 RESID 320 (L): H 8.579 8.579 7.779 0.800 RESID 321 (A): N 119.375 119.375 118.460 0.915 RESID 321 (A): HA 4.134 4.134 4.542 -0.408 RESID 321 (A): CA 51.017 51.017 54.316 -3.299 RESID 321 (A): CB 14.921 14.921 18.427 -3.506 RESID 321 (A): H 6.929 6.929 7.501 -0.572 RESID 322 (I): N 120.169 120.169 117.742 2.427 RESID 322 (I): HA 3.640 3.640 3.970 -0.330 RESID 322 (I): CA 62.712 62.712 62.307 0.405 RESID 322 (I): CB 35.126 35.126 37.298 -2.172 RESID 322 (I): H 7.952 7.952 7.459 0.493 RESID 323 (I): N 121.418 121.418 119.561 1.857 RESID 323 (I): HA 3.723 3.723 3.904 -0.181 RESID 323 (I): CA 62.690 62.690 64.172 -1.482 RESID 323 (I): CB 35.749 35.749 38.435 -2.686 RESID 323 (I): H 8.109 8.109 7.577 0.532 RESID 324 (N): N 116.480 116.480 117.218 -0.738 RESID 324 (N): HA 4.727 4.727 4.751 -0.024 RESID 324 (N): CB 36.180 36.180 39.078 -2.898 RESID 324 (N): H 8.458 8.458 8.076 0.382 RESID 325 (G): N 109.407 109.407 107.840 1.567 RESID 325 (G): CA 44.010 44.010 45.734 -1.724 RESID 325 (G): H 7.910 7.910 7.852 0.058 RESID 326 (T): N 110.674 110.674 116.876 -6.202 RESID 326 (T): HA 4.574 4.574 4.433 0.141 RESID 326 (T): CA 57.906 57.906 61.149 -3.243 RESID 326 (T): H 8.757 8.757 8.290 0.467 RESID 327 (Y): N 122.917 122.917 119.980 2.937 RESID 327 (Y): HA 4.263 4.263 4.332 -0.069 RESID 327 (Y): CA 56.562 56.562 57.493 -0.931 RESID 327 (Y): CB 36.024 36.024 38.681 -2.657 RESID 327 (Y): H 7.366 7.366 7.572 -0.206 RESID 328 (R): N 130.680 130.680 121.976 8.704 RESID 328 (R): HA 4.586 4.586 4.510 0.076 RESID 328 (R): CA 49.939 49.939 53.934 -3.995 RESID 328 (R): CB 28.483 28.483 31.845 -3.362 RESID 328 (R): H 9.161 9.161 8.745 0.416 RESID 329 (P): HA 4.229 4.229 4.449 -0.220 RESID 329 (P): CA 60.011 60.011 64.316 -4.305 RESID 329 (P): CB 29.053 29.053 32.063 -3.010 RESID 330 (M): N 122.104 122.104 112.697 9.407 RESID 330 (M): HA 4.407 4.407 4.105 0.302 RESID 330 (M): CA 52.812 52.812 55.783 -2.971 RESID 330 (M): CB 30.785 30.785 30.931 -0.146 RESID 330 (M): H 8.246 8.246 8.128 0.118 RESID 331 (K): N 122.697 122.697 119.466 3.231 RESID 331 (K): HA 4.313 4.313 4.495 -0.182 RESID 331 (K): CA 53.539 53.539 55.588 -2.049 RESID 331 (K): CB 30.620 30.620 34.487 -3.867 RESID 331 (K): H 8.243 8.243 7.674 0.569 RESID 332 (S): N 118.967 118.967 117.868 1.099 RESID 332 (S): HA 4.728 4.728 4.222 0.506 RESID 332 (S): CB 60.800 60.800 62.889 -2.088 RESID 332 (S): H 8.342 8.342 8.598 -0.256 RESID 333 (P): HA 4.436 4.436 4.400 0.036 RESID 333 (P): CA 60.532 60.532 63.117 -2.585 RESID 333 (P): CB 29.365 29.365 32.137 -2.772 RESID 334 (N): N 119.781 119.781 117.996 1.785 RESID 334 (N): HA 4.942 4.942 4.528 0.414 RESID 334 (N): CA 48.632 48.632 52.961 -4.329 RESID 334 (N): CB 36.141 36.141 37.799 -1.658 RESID 334 (N): H 8.350 8.350 8.455 -0.105 RESID 335 (P): HA 4.397 4.397 4.471 -0.074 RESID 335 (P): CA 60.840 60.840 62.826 -1.986 N HA C CA CB H RESID 197 (E): 1.429 -0.033 ----- -1.851 -2.329 -0.037 RESID 198 (P): ----- 0.017 ----- -2.093 -2.132 ----- RESID 199 (A): -1.767 0.274 ----- -3.256 -1.072 -1.074 RESID 200 (G): 4.705 ----- ----- -3.131 ----- 0.227 RESID 201 (D): -1.504 -0.335 ----- -1.587 -4.291 0.579 RESID 202 (M): -1.080 -0.336 ----- -0.605 -2.236 0.025 RESID 203 (I): 1.286 -0.141 ----- -1.943 -2.385 -0.054 RESID 204 (S): -1.829 0.181 ----- -3.465 -3.079 -0.247 RESID 205 (I): -0.740 -0.014 ----- -2.923 ----- 0.080 RESID 206 (T): 0.452 0.297 ----- -2.494 -1.260 0.062 RESID 207 (E): 2.058 -0.018 ----- -2.002 -1.355 0.755 RESID 208 (K): -2.907 0.511 ----- -2.909 0.458 -0.077 RESID 209 (I): -4.213 0.018 ----- -2.296 0.495 0.277 RESID 210 (Y): -1.282 0.027 ----- -1.176 -3.714 0.334 RESID 211 (V): -0.952 -0.096 ----- -2.557 -1.281 -0.305 RESID 212 (P): ----- 0.448 ----- -1.864 -4.462 ----- RESID 213 (K): 5.711 -0.145 ----- -3.087 -0.822 0.737 RESID 214 (N): -1.486 -0.182 ----- -2.624 -3.084 0.333 RESID 215 (E): 1.383 -0.280 ----- -1.343 -2.261 -0.448 RESID 216 (Y): -3.367 -0.004 ----- -2.528 -1.836 -0.252 RESID 217 (P): ----- -0.082 ----- ----- -2.529 ----- RESID 218 (D): -0.543 0.105 ----- ----- -2.381 0.377 RESID 219 (Y): 1.744 -0.304 ----- -2.037 -3.001 -0.239 RESID 220 (N): 3.375 -0.100 ----- -2.581 -3.393 0.953 RESID 221 (F): 2.204 -0.441 ----- -1.548 ----- -0.345 RESID 222 (V): -2.824 -0.623 ----- -1.037 -1.712 0.056 RESID 223 (G): -4.299 ----- ----- -3.226 ----- -0.523 RESID 224 (R): -2.119 -0.235 ----- -2.322 ----- -0.809 RESID 225 (I): -1.968 -0.348 ----- -2.614 -2.624 -0.897 RESID 226 (L): -2.200 -0.434 ----- -0.443 -3.920 0.031 RESID 227 (G): 0.281 ----- ----- -2.276 ----- 0.412 RESID 228 (P): ----- 0.119 ----- -3.085 -3.435 ----- RESID 229 (R): 1.290 0.232 ----- -3.159 ----- 2.091 RESID 230 (G): 1.280 ----- ----- -1.757 ----- -0.182 RESID 231 (M): -4.369 -0.036 ----- ----- -2.408 -0.134 RESID 232 (T): 5.444 -0.166 ----- -1.024 -3.929 0.353 RESID 233 (A): 3.261 -0.204 ----- -1.528 -3.061 0.238 RESID 234 (K): -1.909 0.075 ----- ----- ----- 0.191 RESID 235 (Q): 1.035 -0.147 ----- -2.629 -3.112 0.491 RESID 236 (L): 1.239 0.128 ----- -1.556 -2.719 0.409 RESID 237 (E): 4.380 -0.013 ----- -0.917 -2.077 0.475 RESID 238 (Q): 2.414 -0.154 ----- -1.694 -2.649 0.530 RESID 239 (D): -2.750 -0.030 ----- -1.632 -2.800 0.970 RESID 240 (T): -3.872 -0.038 ----- -2.982 -0.608 0.026 RESID 241 (G): -1.091 ----- ----- -2.164 ----- 0.330 RESID 242 (C): -1.088 0.219 ----- -3.212 ----- -0.019 RESID 243 (K): -0.775 0.081 ----- -3.159 -1.006 0.056 RESID 244 (I): -3.845 0.174 ----- ----- -2.525 1.072 RESID 245 (M): -2.322 0.118 ----- 1.606 ----- 0.465 RESID 246 (V): 7.931 -0.395 ----- -0.019 -6.537 2.126 RESID 247 (R): 8.256 0.018 ----- -3.616 ----- 0.713 RESID 248 (G): ----- ----- ----- -4.898 ----- 1.815 RESID 249 (K): 2.520 0.090 ----- -1.598 -2.577 0.481 RESID 250 (G): ----- ----- ----- -2.660 ----- 1.702 RESID 251 (S): -1.095 -0.380 ----- -1.635 -3.643 0.717 RESID 252 (M): 3.677 0.210 ----- -2.741 -3.629 0.915 RESID 253 (R): 5.664 -0.399 ----- -0.808 -3.601 -0.006 RESID 254 (D): 0.923 ----- ----- ----- -1.982 -0.255 RESID 255 (K): 7.026 -0.245 ----- -1.283 -3.355 0.372 RESID 256 (S): 2.575 -0.200 ----- -0.878 -3.688 0.515 RESID 257 (K): 5.196 -0.430 ----- -0.039 -2.817 0.179 RESID 258 (E): -1.179 -0.166 ----- ----- -2.267 -0.049 RESID 259 (S): -3.911 -0.114 ----- -1.602 -1.933 -0.664 RESID 260 (A): 2.528 -0.440 ----- -1.515 -4.099 0.008 RESID 263 (G): 8.655 ----- ----- -1.853 ----- 1.252 RESID 264 (K): 1.738 -0.250 ----- -2.329 ----- -0.355 RESID 265 (A): 4.072 -0.515 ----- -0.938 -5.642 0.227 RESID 266 (N): -1.711 -0.248 ----- -1.089 -3.516 -0.067 RESID 267 (W): 2.444 -0.371 ----- 0.118 -2.989 0.257 RESID 268 (E): -2.201 -0.128 ----- ----- ----- -0.575 RESID 269 (H): 3.190 -0.172 ----- 0.450 -1.002 0.398 RESID 270 (L): -4.846 -0.117 ----- -1.266 ----- 0.065 RESID 271 (E): -5.911 0.217 ----- -2.883 -2.453 -0.415 RESID 272 (D): 1.829 0.228 ----- -5.096 -1.456 0.131 RESID 273 (D): 1.441 -0.130 ----- -1.070 -3.458 -0.083 RESID 274 (L): 2.384 0.199 ----- -1.815 -0.343 -0.084 RESID 275 (H): 2.462 0.334 ----- -1.620 -4.522 0.298 RESID 276 (V): -2.563 -0.001 ----- -3.444 ----- 0.173 RESID 277 (L): 2.913 -0.366 ----- ----- -5.101 0.837 RESID 278 (V): 0.608 -0.010 ----- -3.209 ----- 0.659 RESID 279 (Q): -0.249 0.221 ----- -3.541 -1.969 0.254 RESID 280 (C): 2.994 -0.164 ----- ----- -2.458 -0.111 RESID 281 (E): 3.149 0.523 ----- -3.261 -3.384 -0.304 RESID 282 (D): 2.281 -0.094 ----- ----- -3.808 0.598 RESID 283 (T): -0.278 0.063 ----- ----- -2.489 2.244 RESID 284 (E): 2.117 0.095 ----- -1.562 -1.720 0.132 RESID 285 (N): 1.318 -0.200 ----- -1.130 -4.255 0.288 RESID 286 (R): -0.027 -0.102 ----- -2.138 ----- 0.140 RESID 287 (V): -2.550 0.014 ----- -1.904 -3.175 0.168 RESID 288 (H): 0.754 -0.057 ----- -2.654 -3.504 0.011 RESID 289 (I): 0.953 -0.028 ----- -3.267 -1.693 -0.801 RESID 290 (K): 1.224 -0.089 ----- -2.152 -1.369 0.284 RESID 291 (L): -2.151 -0.025 ----- -1.916 -2.496 0.541 RESID 292 (Q): -0.888 -0.092 ----- -2.079 -2.970 -0.438 RESID 293 (A): -0.485 -0.058 ----- -2.227 -3.216 -0.007 RESID 294 (A): -1.004 0.027 ----- -1.966 -1.395 0.324 RESID 295 (L): 3.265 -0.351 ----- -1.655 -2.103 0.762 RESID 296 (E): -2.232 -0.055 ----- -2.378 -2.295 0.140 RESID 297 (Q): -1.216 -0.086 ----- -1.862 ----- -0.307 RESID 298 (V): 2.537 -0.369 ----- -1.525 -2.461 0.809 RESID 299 (K): -2.533 -0.296 ----- -1.548 -2.587 1.092 RESID 300 (K): -1.084 -0.094 ----- -1.014 -2.236 -0.400 RESID 301 (L): 1.075 -0.053 ----- -1.202 -3.012 -0.213 RESID 302 (L): -1.445 -0.106 ----- -3.459 ----- -0.025 RESID 303 (I): -0.787 0.057 ----- -2.285 -2.143 -0.675 RESID 304 (P): ----- -0.724 ----- -2.436 -2.748 ----- RESID 305 (A): 4.734 -0.101 ----- -2.475 -3.272 -0.490 RESID 306 (P): ----- -0.080 ----- -1.548 -2.994 ----- RESID 307 (E): 3.084 -0.075 ----- -1.165 -2.411 0.342 RESID 308 (G): 0.467 ----- ----- -2.921 ----- -0.635 RESID 309 (T): -4.384 ----- ----- ----- -1.839 0.237 RESID 310 (D): 0.975 -0.419 ----- ----- -2.578 0.347 RESID 311 (E): 3.470 -0.008 ----- -2.741 -2.481 -0.469 RESID 312 (L): -1.131 -0.038 ----- -1.566 -2.713 0.173 RESID 313 (K): 3.509 -0.079 ----- -2.492 ----- 0.001 RESID 314 (R): -0.970 -0.407 ----- -1.404 -3.135 0.289 RESID 315 (K): -1.654 -0.019 ----- ----- -2.400 -0.323 RESID 316 (Q): 2.504 -0.265 ----- -1.797 ----- 0.571 RESID 317 (L): -4.379 -0.442 ----- -1.766 ----- 0.735 RESID 318 (M): 3.710 -0.194 ----- ----- -1.395 0.549 RESID 319 (E): 0.360 -0.269 ----- -1.697 -3.130 0.844 RESID 320 (L): -1.194 -0.280 ----- -3.072 -1.197 0.800 RESID 321 (A): 0.915 -0.408 ----- -3.299 -3.506 -0.572 RESID 322 (I): 2.427 -0.330 ----- 0.405 -2.172 0.493 RESID 323 (I): 1.857 -0.181 ----- -1.482 -2.686 0.532 RESID 324 (N): -0.738 -0.024 ----- ----- -2.898 0.382 RESID 325 (G): 1.567 ----- ----- -1.724 ----- 0.058 RESID 326 (T): -6.202 0.141 ----- -3.243 ----- 0.467 RESID 327 (Y): 2.937 -0.069 ----- -0.931 -2.657 -0.206 RESID 328 (R): 8.704 0.076 ----- -3.995 -3.362 0.416 RESID 329 (P): ----- -0.220 ----- -4.305 -3.010 ----- RESID 330 (M): 9.407 0.302 ----- -2.971 -0.146 0.118 RESID 331 (K): 3.231 -0.182 ----- -2.049 -3.867 0.569 RESID 332 (S): 1.099 0.506 ----- ----- -2.088 -0.256 RESID 333 (P): ----- 0.036 ----- -2.585 -2.772 ----- RESID 334 (N): 1.785 0.414 ----- -4.329 -1.658 -0.105 RESID 335 (P): ----- -0.074 ----- -1.986 ----- ----- DATA CS_STAT_INFO N RMS: 3.163 ppm Count: 126 Average Difference: -0.661 +/- 3.105 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 145 Average Difference: 0.042 +/- 0.268 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: 2.348 ppm Count: 120 Average Difference: 2.094 +/- 1.067 ppm DATA CS_STAT_INFO CB RMS: 2.845 ppm Count: 107 Average Difference: 2.616 +/- 1.124 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 128 Average Difference: -0.218 +/- 0.574 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 196 (P): HA 4.520 4.520 4.664 -0.144 RESID 196 (P): CA 59.450 59.450 62.303 -2.853 RESID 196 (P): CB 29.740 29.740 32.643 -2.903 RESID 197 (E): N 120.775 120.775 119.004 1.771 RESID 197 (E): HA 4.403 4.403 4.425 -0.022 RESID 197 (E): CA 52.272 52.272 54.060 -1.788 RESID 197 (E): CB 26.014 26.014 28.461 -2.447 RESID 197 (E): H 8.420 8.420 8.472 -0.052 RESID 198 (P): HA 4.293 4.293 4.246 0.047 RESID 198 (P): CA 61.523 61.523 63.470 -1.947 RESID 198 (P): CB 29.844 29.844 32.174 -2.330 RESID 199 (A): N 123.905 123.905 124.428 -0.523 RESID 199 (A): HA 4.548 4.548 4.286 0.262 RESID 199 (A): CA 49.701 49.701 52.878 -3.177 RESID 199 (A): CB 18.693 18.693 19.331 -0.638 RESID 199 (A): H 7.598 7.598 8.479 -0.881 RESID 200 (G): N 109.462 109.462 105.235 4.227 RESID 200 (G): CA 41.807 41.807 45.034 -3.227 RESID 200 (G): H 8.490 8.490 8.230 0.260 RESID 201 (D): N 119.091 119.091 119.226 -0.135 RESID 201 (D): HA 4.594 4.594 4.878 -0.284 RESID 201 (D): CA 51.689 51.689 52.486 -0.797 RESID 201 (D): CB 39.128 39.128 42.232 -3.104 RESID 201 (D): H 8.568 8.568 7.818 0.750 RESID 202 (M): N 119.572 119.572 121.228 -1.656 RESID 202 (M): HA 4.245 4.245 4.556 -0.311 RESID 202 (M): CA 53.090 53.090 54.478 -1.388 RESID 202 (M): CB 30.395 30.395 32.626 -2.231 RESID 202 (M): H 8.448 8.448 8.262 0.186 RESID 203 (I): N 123.952 123.952 123.857 0.095 RESID 203 (I): HA 4.514 4.514 4.542 -0.028 RESID 203 (I): CA 57.199 57.199 58.781 -1.582 RESID 203 (I): CB 38.868 38.868 40.747 -1.879 RESID 203 (I): H 8.761 8.761 8.867 -0.106 RESID 204 (S): N 116.306 116.306 117.654 -1.348 RESID 204 (S): HA 5.443 5.443 5.322 0.121 RESID 204 (S): CA 53.196 53.196 56.976 -3.780 RESID 204 (S): CB 61.597 61.597 64.726 -3.129 RESID 204 (S): H 8.031 8.031 8.284 -0.253 RESID 205 (I): N 126.202 126.202 127.342 -1.140 RESID 205 (I): HA 4.587 4.587 4.658 -0.071 RESID 205 (I): CA 57.379 57.379 60.516 -3.137 RESID 205 (I): H 8.885 8.885 8.767 0.118 RESID 206 (T): N 117.531 117.531 118.086 -0.555 RESID 206 (T): HA 5.401 5.401 5.127 0.274 RESID 206 (T): CA 57.951 57.951 60.310 -2.359 RESID 206 (T): CB 69.033 69.033 70.419 -1.386 RESID 206 (T): H 8.191 8.191 8.201 -0.010 RESID 207 (E): N 125.429 125.429 123.914 1.515 RESID 207 (E): HA 4.665 4.665 4.737 -0.072 RESID 207 (E): CA 52.426 52.426 54.324 -1.898 RESID 207 (E): CB 31.341 31.341 33.323 -1.982 RESID 207 (E): H 9.087 9.087 8.516 0.571 RESID 208 (K): N 123.082 123.082 124.225 -1.143 RESID 208 (K): HA 5.125 5.125 4.596 0.529 RESID 208 (K): CA 52.331 52.331 55.784 -3.453 RESID 208 (K): CB 32.992 32.992 33.032 -0.040 RESID 208 (K): H 8.512 8.512 8.592 -0.080 RESID 209 (I): N 125.011 125.011 128.882 -3.871 RESID 209 (I): HA 4.402 4.402 4.399 0.003 RESID 209 (I): CA 56.865 56.865 60.703 -3.837 RESID 209 (I): CB 38.232 38.232 39.621 -1.389 RESID 209 (I): H 9.013 9.013 9.028 -0.015 RESID 210 (Y): N 126.042 126.042 125.940 0.102 RESID 210 (Y): HA 4.409 4.409 4.384 0.025 RESID 210 (Y): CA 58.038 58.038 59.693 -1.655 RESID 210 (Y): CB 35.578 35.578 39.042 -3.465 RESID 210 (Y): H 9.007 9.007 8.536 0.471 RESID 211 (V): N 122.127 122.127 124.413 -2.286 RESID 211 (V): HA 3.972 3.972 4.023 -0.051 RESID 211 (V): CA 56.961 56.961 61.068 -4.107 RESID 211 (V): CB 30.205 30.205 32.143 -1.938 RESID 211 (V): H 7.831 7.831 8.324 -0.493 RESID 212 (P): HA 5.042 5.042 4.628 0.414 RESID 212 (P): CA 60.929 60.929 62.343 -1.414 RESID 212 (P): CB 25.418 25.418 30.505 -5.087 RESID 213 (K): N 124.972 124.972 120.649 4.323 RESID 213 (K): HA 4.243 4.243 4.380 -0.137 RESID 213 (K): CA 55.431 55.431 59.264 -3.833 RESID 213 (K): CB 30.209 30.209 31.242 -1.033 RESID 213 (K): H 8.568 8.568 7.863 0.705 RESID 214 (N): N 115.132 115.132 114.868 0.264 RESID 214 (N): HA 4.461 4.461 4.617 -0.156 RESID 214 (N): CA 52.661 52.661 54.733 -2.072 RESID 214 (N): CB 35.061 35.061 37.698 -2.637 RESID 214 (N): H 8.696 8.696 8.351 0.345 RESID 215 (E): N 118.788 118.788 117.643 1.145 RESID 215 (E): HA 3.974 3.974 4.192 -0.218 RESID 215 (E): CA 55.537 55.537 56.912 -1.375 RESID 215 (E): CB 28.048 28.048 31.341 -3.293 RESID 215 (E): H 7.708 7.708 8.014 -0.306 RESID 216 (Y): N 115.941 115.941 117.468 -1.527 RESID 216 (Y): HA 5.075 5.075 4.963 0.112 RESID 216 (Y): CA 52.336 52.336 55.812 -3.476 RESID 216 (Y): CB 36.207 36.207 38.350 -2.143 RESID 216 (Y): H 7.333 7.333 7.364 -0.031 RESID 217 (P): HA 4.723 4.723 4.715 0.008 RESID 217 (P): CB 29.600 29.600 32.308 -2.708 RESID 218 (D): N 116.369 116.369 116.705 -0.336 RESID 218 (D): HA 4.806 4.806 4.763 0.043 RESID 218 (D): CB 38.614 38.614 41.042 -2.428 RESID 218 (D): H 8.612 8.612 8.435 0.177 RESID 219 (Y): N 122.283 122.283 121.064 1.219 RESID 219 (Y): HA 4.200 4.200 4.494 -0.294 RESID 219 (Y): CA 55.811 55.811 57.933 -2.122 RESID 219 (Y): CB 37.281 37.281 40.441 -3.159 RESID 219 (Y): H 7.482 7.482 7.737 -0.255 RESID 220 (N): N 126.813 126.813 123.160 3.653 RESID 220 (N): HA 4.665 4.665 4.786 -0.121 RESID 220 (N): CA 48.256 48.256 50.867 -2.611 RESID 220 (N): CB 33.860 33.860 37.417 -3.557 RESID 220 (N): H 8.305 8.305 7.434 0.871 RESID 221 (F): N 124.085 124.085 121.808 2.277 RESID 221 (F): HA 4.009 4.009 4.423 -0.414 RESID 221 (F): CA 59.829 59.829 61.467 -1.638 RESID 221 (F): H 8.037 8.037 8.491 -0.454 RESID 222 (V): N 116.566 116.566 119.303 -2.737 RESID 222 (V): HA 3.094 3.094 3.774 -0.680 RESID 222 (V): CA 65.205 65.205 66.167 -0.962 RESID 222 (V): CB 29.151 29.151 30.994 -1.843 RESID 222 (V): H 8.198 8.198 8.051 0.147 RESID 223 (G): N 102.649 102.649 105.410 -2.761 RESID 223 (G): CA 43.339 43.339 46.338 -2.999 RESID 223 (G): H 7.674 7.674 8.273 -0.599 RESID 224 (R): N 119.227 119.227 120.523 -1.296 RESID 224 (R): HA 4.188 4.188 4.300 -0.112 RESID 224 (R): CA 54.847 54.847 57.271 -2.424 RESID 224 (R): H 6.626 6.626 7.350 -0.724 RESID 225 (I): N 116.401 116.401 118.840 -2.439 RESID 225 (I): HA 3.611 3.611 3.906 -0.295 RESID 225 (I): CA 60.810 60.810 63.424 -2.614 RESID 225 (I): CB 36.034 36.034 38.578 -2.544 RESID 225 (I): H 7.353 7.353 8.320 -0.967 RESID 226 (L): N 113.863 113.863 116.357 -2.494 RESID 226 (L): HA 3.817 3.817 4.283 -0.466 RESID 226 (L): CA 54.884 54.884 55.355 -0.471 RESID 226 (L): CB 38.696 38.696 42.453 -3.757 RESID 226 (L): H 7.466 7.466 7.382 0.084 RESID 227 (G): N 105.825 105.825 105.157 0.668 RESID 227 (G): CA 41.976 41.976 44.349 -2.373 RESID 227 (G): H 7.998 7.998 7.759 0.239 RESID 228 (P): HA 4.587 4.587 4.498 0.089 RESID 228 (P): CA 60.393 60.393 63.416 -3.023 RESID 228 (P): CB 28.263 28.263 31.732 -3.469 RESID 229 (R): N 122.741 122.741 121.165 1.576 RESID 229 (R): HA 4.157 4.157 3.923 0.234 RESID 229 (R): CA 53.711 53.711 56.919 -3.208 RESID 229 (R): H 11.042 11.042 8.949 2.093 RESID 230 (G): N 105.308 105.308 104.207 1.101 RESID 230 (G): CA 43.870 43.870 45.656 -1.786 RESID 230 (G): H 7.963 7.963 8.070 -0.107 RESID 231 (M): N 115.436 115.436 119.749 -4.313 RESID 231 (M): HA 4.060 4.060 4.088 -0.028 RESID 231 (M): CB 30.186 30.186 32.587 -2.401 RESID 231 (M): H 8.273 8.273 8.401 -0.128 RESID 232 (T): N 120.097 120.097 114.773 5.324 RESID 232 (T): HA 4.064 4.064 4.209 -0.145 RESID 232 (T): CA 64.205 64.205 65.336 -1.131 RESID 232 (T): CB 64.934 64.934 68.847 -3.913 RESID 232 (T): H 8.243 8.243 7.911 0.332 RESID 233 (A): N 128.050 128.050 125.135 2.915 RESID 233 (A): HA 3.983 3.983 4.196 -0.213 RESID 233 (A): CA 53.223 53.223 54.761 -1.538 RESID 233 (A): CB 15.405 15.405 18.567 -3.162 RESID 233 (A): H 7.596 7.596 7.364 0.232 RESID 234 (K): N 116.387 116.387 118.802 -2.415 RESID 234 (K): HA 4.178 4.178 4.003 0.175 RESID 234 (K): H 8.600 8.600 8.377 0.223 RESID 235 (Q): N 120.486 120.486 118.963 1.523 RESID 235 (Q): HA 3.995 3.995 4.119 -0.124 RESID 235 (Q): CA 56.028 56.028 58.592 -2.564 RESID 235 (Q): CB 25.560 25.560 28.760 -3.200 RESID 235 (Q): H 8.021 8.021 7.596 0.425 RESID 236 (L): N 121.862 121.862 120.798 1.064 RESID 236 (L): HA 4.255 4.255 4.143 0.112 RESID 236 (L): CA 55.757 55.757 57.342 -1.585 RESID 236 (L): CB 39.622 39.622 42.263 -2.641 RESID 236 (L): H 7.971 7.971 7.584 0.387 RESID 237 (E): N 122.004 122.004 118.235 3.769 RESID 237 (E): HA 4.174 4.174 4.196 -0.022 RESID 237 (E): CA 57.396 57.396 58.376 -0.980 RESID 237 (E): CB 27.425 27.425 29.477 -2.052 RESID 237 (E): H 8.571 8.571 8.058 0.513 RESID 238 (Q): N 120.043 120.043 117.664 2.379 RESID 238 (Q): HA 4.060 4.060 4.212 -0.152 RESID 238 (Q): CA 56.174 56.174 57.841 -1.667 RESID 238 (Q): CB 25.974 25.974 28.634 -2.660 RESID 238 (Q): H 8.168 8.168 7.632 0.536 RESID 239 (D): N 118.520 118.520 121.230 -2.710 RESID 239 (D): HA 4.489 4.489 4.522 -0.033 RESID 239 (D): CA 54.491 54.491 56.102 -1.611 RESID 239 (D): CB 38.590 38.590 41.396 -2.806 RESID 239 (D): H 8.830 8.830 7.972 0.858 RESID 240 (T): N 105.737 105.737 109.611 -3.874 RESID 240 (T): HA 4.462 4.462 4.493 -0.031 RESID 240 (T): CA 59.548 59.548 62.523 -2.975 RESID 240 (T): CB 70.045 70.045 70.589 -0.544 RESID 240 (T): H 7.927 7.927 7.883 0.044 RESID 241 (G): N 111.220 111.220 111.915 -0.695 RESID 241 (G): CA 43.996 43.996 46.149 -2.153 RESID 241 (G): H 8.273 8.273 8.047 0.226 RESID 242 (C): N 117.075 117.075 118.639 -1.564 RESID 242 (C): HA 4.975 4.975 4.745 0.230 RESID 242 (C): CA 55.698 55.698 59.261 -3.563 RESID 242 (C): H 7.609 7.609 7.547 0.062 RESID 243 (K): N 120.980 120.980 121.868 -0.888 RESID 243 (K): HA 4.628 4.628 4.517 0.111 RESID 243 (K): CA 52.337 52.337 55.722 -3.385 RESID 243 (K): CB 32.166 32.166 33.400 -1.234 RESID 243 (K): H 8.800 8.800 8.813 -0.013 RESID 244 (I): N 124.101 124.101 127.836 -3.735 RESID 244 (I): HA 4.893 4.893 4.740 0.153 RESID 244 (I): CB 37.021 37.021 39.661 -2.640 RESID 244 (I): H 9.368 9.368 8.548 0.820 RESID 245 (M): N 124.778 124.778 126.868 -2.090 RESID 245 (M): HA 4.895 4.895 4.760 0.135 RESID 245 (M): CA 56.592 56.592 54.977 1.615 RESID 245 (M): H 8.938 8.938 8.562 0.376 RESID 246 (V): N 128.323 128.323 122.486 5.837 RESID 246 (V): HA 4.519 4.519 4.797 -0.278 RESID 246 (V): CA 60.826 60.826 61.299 -0.473 RESID 246 (V): CB 27.942 27.942 34.532 -6.590 RESID 246 (V): H 10.519 10.519 8.491 2.028 RESID 247 (R): N 131.251 131.251 125.108 6.143 RESID 247 (R): HA 4.564 4.564 4.890 -0.326 RESID 247 (R): CA 50.885 50.885 53.983 -3.098 RESID 247 (R): H 8.823 8.823 8.018 0.805 RESID 248 (G): CA 40.579 40.579 45.186 -4.607 RESID 248 (G): H 9.651 9.651 8.344 1.307 RESID 249 (K): N 121.902 121.902 122.936 -1.034 RESID 249 (K): HA 4.175 4.175 4.119 0.056 RESID 249 (K): CA 56.147 56.147 57.139 -0.993 RESID 249 (K): CB 30.081 30.081 31.277 -1.196 RESID 249 (K): H 9.021 9.021 8.645 0.376 RESID 250 (G): CA 42.573 42.573 45.874 -3.301 RESID 250 (G): H 9.642 9.642 8.975 0.667 RESID 251 (S): N 114.341 114.341 114.309 0.032 RESID 251 (S): HA 4.010 4.010 4.264 -0.254 RESID 251 (S): CA 57.346 57.346 60.187 -2.841 RESID 251 (S): CB 60.867 60.867 63.493 -2.626 RESID 251 (S): H 8.394 8.394 7.937 0.457 RESID 252 (M): N 120.894 120.894 118.009 2.885 RESID 252 (M): HA 4.912 4.912 4.294 0.618 RESID 252 (M): CA 52.648 52.648 56.276 -3.628 RESID 252 (M): CB 31.516 31.516 33.521 -2.005 RESID 252 (M): H 8.069 8.069 7.377 0.692 RESID 253 (R): N 123.655 123.655 118.714 4.941 RESID 253 (R): HA 4.161 4.161 4.495 -0.334 RESID 253 (R): CA 55.130 55.130 56.384 -1.254 RESID 253 (R): CB 27.905 27.905 30.659 -2.754 RESID 253 (R): H 8.603 8.603 8.250 0.353 RESID 254 (D): N 118.471 118.471 119.035 -0.564 RESID 254 (D): CB 38.398 38.398 40.440 -2.042 RESID 254 (D): H 8.131 8.131 7.972 0.159 RESID 255 (K): N 124.590 124.590 121.078 3.512 RESID 255 (K): HA 4.215 4.215 4.320 -0.105 RESID 255 (K): CA 55.313 55.313 57.786 -2.473 RESID 255 (K): CB 29.873 29.873 31.776 -1.903 RESID 255 (K): H 8.484 8.484 8.021 0.463 RESID 256 (S): N 116.799 116.799 112.910 3.889 RESID 256 (S): HA 4.335 4.335 4.339 -0.004 RESID 256 (S): CA 57.958 57.958 59.525 -1.567 RESID 256 (S): CB 60.238 60.238 63.292 -3.054 RESID 256 (S): H 8.425 8.425 8.178 0.247 RESID 257 (K): N 123.862 123.862 117.053 6.809 RESID 257 (K): HA 4.135 4.135 4.551 -0.416 RESID 257 (K): CA 55.503 55.503 56.343 -0.840 RESID 257 (K): CB 30.002 30.002 34.394 -4.392 RESID 257 (K): H 7.896 7.896 7.830 0.066 RESID 258 (E): N 121.213 121.213 120.245 0.968 RESID 258 (E): HA 4.039 4.039 4.551 -0.512 RESID 258 (E): CB 27.541 27.541 33.237 -5.696 RESID 258 (E): H 8.088 8.088 7.918 0.170 RESID 259 (S): N 113.805 113.805 116.371 -2.566 RESID 259 (S): HA 4.180 4.180 4.560 -0.380 RESID 259 (S): CA 57.840 57.840 58.048 -0.208 RESID 259 (S): CB 60.505 60.505 64.170 -3.665 RESID 259 (S): H 8.088 8.088 8.565 -0.477 RESID 260 (A): N 122.760 122.760 123.483 -0.723 RESID 260 (A): HA 4.139 4.139 4.269 -0.130 RESID 260 (A): CA 50.798 50.798 51.367 -0.569 RESID 260 (A): CB 15.881 15.881 20.950 -5.069 RESID 260 (A): H 7.727 7.727 7.587 0.140 RESID 263 (G): N 112.290 112.290 112.131 0.159 RESID 263 (G): CA 42.713 42.713 44.629 -1.916 RESID 263 (G): H 8.937 8.937 8.335 0.602 RESID 264 (K): N 120.287 120.287 121.625 -1.338 RESID 264 (K): HA 4.361 4.361 4.704 -0.343 RESID 264 (K): CA 52.901 52.901 55.624 -2.723 RESID 264 (K): H 7.859 7.859 8.262 -0.403 RESID 265 (A): N 125.635 125.635 124.975 0.660 RESID 265 (A): HA 4.207 4.207 4.540 -0.333 RESID 265 (A): CA 50.709 50.709 51.714 -1.005 RESID 265 (A): CB 15.840 15.840 20.978 -5.138 RESID 265 (A): H 8.433 8.433 8.998 -0.565 RESID 266 (N): N 115.845 115.845 116.781 -0.936 RESID 266 (N): HA 4.576 4.576 4.704 -0.128 RESID 266 (N): CA 52.589 52.589 53.850 -1.261 RESID 266 (N): CB 35.424 35.424 38.519 -3.095 RESID 266 (N): H 8.666 8.666 8.578 0.088 RESID 267 (W): N 120.265 120.265 118.254 2.011 RESID 267 (W): HA 4.581 4.581 5.107 -0.526 RESID 267 (W): CA 54.477 54.477 53.264 1.213 RESID 267 (W): CB 25.853 25.853 27.713 -1.860 RESID 267 (W): H 8.107 8.107 7.698 0.409 RESID 268 (E): N 117.073 117.073 121.684 -4.611 RESID 268 (E): HA 4.100 4.100 4.490 -0.390 RESID 268 (E): H 8.122 8.122 8.193 -0.071 RESID 269 (H): N 117.078 117.078 115.321 1.757 RESID 269 (H): HA 4.615 4.615 4.310 0.305 RESID 269 (H): CA 54.621 54.621 56.364 -1.743 RESID 269 (H): CB 28.133 28.133 27.639 0.494 RESID 269 (H): H 8.123 8.123 8.373 -0.250 RESID 270 (L): N 119.587 119.587 122.133 -2.546 RESID 270 (L): HA 4.078 4.078 4.561 -0.483 RESID 270 (L): CA 53.396 53.396 54.393 -0.997 RESID 270 (L): H 7.414 7.414 8.575 -1.161 RESID 271 (E): N 116.068 116.068 119.531 -3.463 RESID 271 (E): HA 4.426 4.426 4.167 0.259 RESID 271 (E): CA 53.353 53.353 56.931 -3.578 RESID 271 (E): CB 27.355 27.355 29.457 -2.103 RESID 271 (E): H 7.823 7.823 7.955 -0.132 RESID 272 (D): N 121.904 121.904 118.094 3.810 RESID 272 (D): HA 4.954 4.954 4.664 0.290 RESID 272 (D): CA 49.338 49.338 53.372 -4.034 RESID 272 (D): CB 40.693 40.693 41.980 -1.287 RESID 272 (D): H 8.203 8.203 7.784 0.419 RESID 273 (D): N 121.414 121.414 118.705 2.709 RESID 273 (D): HA 4.834 4.834 4.813 0.021 RESID 273 (D): CA 52.365 52.365 53.023 -0.658 RESID 273 (D): CB 39.709 39.709 42.450 -2.741 RESID 273 (D): H 8.676 8.676 8.540 0.136 RESID 274 (L): N 122.979 122.979 121.076 1.903 RESID 274 (L): HA 4.630 4.630 4.499 0.131 RESID 274 (L): CA 54.081 54.081 56.195 -2.114 RESID 274 (L): CB 39.565 39.565 40.106 -0.541 RESID 274 (L): H 8.482 8.482 8.520 -0.038 RESID 275 (H): N 123.752 123.752 121.309 2.443 RESID 275 (H): HA 5.149 5.149 4.871 0.278 RESID 275 (H): CA 52.690 52.690 54.336 -1.646 RESID 275 (H): CB 28.687 28.687 33.339 -4.652 RESID 275 (H): H 9.203 9.203 9.150 0.053 RESID 276 (V): N 118.465 118.465 118.666 -0.201 RESID 276 (V): HA 4.609 4.609 4.651 -0.042 RESID 276 (V): CA 57.835 57.835 61.045 -3.210 RESID 276 (V): H 9.069 9.069 8.503 0.566 RESID 277 (L): N 127.820 127.820 125.639 2.181 RESID 277 (L): HA 5.139 5.139 5.597 -0.458 RESID 277 (L): CB 42.009 42.009 47.100 -5.091 RESID 277 (L): H 9.537 9.537 9.048 0.489 RESID 278 (V): N 124.227 124.227 123.402 0.825 RESID 278 (V): HA 4.855 4.855 4.808 0.047 RESID 278 (V): CA 58.076 58.076 61.445 -3.369 RESID 278 (V): H 8.849 8.849 8.286 0.563 RESID 279 (Q): N 126.897 126.897 127.888 -0.991 RESID 279 (Q): HA 5.404 5.404 5.313 0.091 RESID 279 (Q): CA 51.082 51.082 54.308 -3.226 RESID 279 (Q): CB 30.449 30.449 32.495 -2.046 RESID 279 (Q): H 8.982 8.982 8.992 -0.010 RESID 280 (C): N 125.882 125.882 122.333 3.549 RESID 280 (C): HA 4.689 4.689 4.795 -0.106 RESID 280 (C): CB 28.581 28.581 31.111 -2.530 RESID 280 (C): H 8.965 8.965 9.119 -0.154 RESID 281 (E): N 128.541 128.541 123.485 5.056 RESID 281 (E): HA 5.693 5.693 5.147 0.546 RESID 281 (E): CA 51.662 51.662 54.878 -3.216 RESID 281 (E): CB 29.476 29.476 33.077 -3.601 RESID 281 (E): H 8.419 8.419 8.716 -0.297 RESID 282 (D): N 124.692 124.692 122.006 2.686 RESID 282 (D): HA 4.723 4.723 4.955 -0.232 RESID 282 (D): CB 40.341 40.341 44.117 -3.776 RESID 282 (D): H 8.868 8.868 8.137 0.731 RESID 283 (T): N 112.725 112.725 112.428 0.297 RESID 283 (T): HA 4.723 4.723 4.760 -0.037 RESID 283 (T): CB 67.165 67.165 69.951 -2.786 RESID 283 (T): H 10.519 10.519 8.354 2.165 RESID 284 (E): N 122.988 122.988 120.894 2.094 RESID 284 (E): HA 3.999 3.999 3.925 0.074 RESID 284 (E): CA 57.597 57.597 59.055 -1.458 RESID 284 (E): CB 27.567 27.567 29.402 -1.835 RESID 284 (E): H 9.108 9.108 8.990 0.118 RESID 285 (N): N 113.320 113.320 112.965 0.355 RESID 285 (N): HA 4.562 4.562 4.827 -0.265 RESID 285 (N): CA 51.484 51.484 53.562 -2.078 RESID 285 (N): CB 34.389 34.389 39.010 -4.621 RESID 285 (N): H 8.281 8.281 8.236 0.045 RESID 286 (R): N 118.847 118.847 117.790 1.057 RESID 286 (R): HA 4.393 4.393 4.551 -0.158 RESID 286 (R): CA 54.707 54.707 56.576 -1.869 RESID 286 (R): H 7.847 7.847 7.753 0.094 RESID 287 (V): N 118.440 118.440 121.132 -2.692 RESID 287 (V): HA 3.697 3.697 3.712 -0.015 RESID 287 (V): CA 63.027 63.027 64.788 -1.761 RESID 287 (V): CB 28.764 28.764 31.964 -3.200 RESID 287 (V): H 8.353 8.353 8.146 0.207 RESID 288 (H): N 119.101 119.101 118.443 0.658 RESID 288 (H): HA 4.285 4.285 4.348 -0.063 RESID 288 (H): CA 56.820 56.820 59.334 -2.514 RESID 288 (H): CB 25.934 25.934 29.476 -3.542 RESID 288 (H): H 8.090 8.090 8.086 0.004 RESID 289 (I): N 121.103 121.103 120.196 0.907 RESID 289 (I): HA 3.738 3.738 3.755 -0.017 RESID 289 (I): CA 61.959 61.959 65.238 -3.279 RESID 289 (I): CB 35.986 35.986 37.681 -1.696 RESID 289 (I): H 7.320 7.320 8.114 -0.794 RESID 290 (K): N 120.504 120.504 119.301 1.203 RESID 290 (K): HA 4.010 4.010 4.098 -0.088 RESID 290 (K): CA 57.206 57.206 59.342 -2.136 RESID 290 (K): CB 31.015 31.015 32.339 -1.323 RESID 290 (K): H 7.804 7.804 7.504 0.300 RESID 291 (L): N 119.933 119.933 121.958 -2.025 RESID 291 (L): HA 4.102 4.102 4.168 -0.066 RESID 291 (L): CA 55.616 55.616 57.584 -1.968 RESID 291 (L): CB 39.739 39.739 41.233 -1.494 RESID 291 (L): H 8.192 8.192 7.587 0.605 RESID 292 (Q): N 116.950 116.950 117.839 -0.889 RESID 292 (Q): HA 3.929 3.929 4.064 -0.135 RESID 292 (Q): CA 56.535 56.535 58.612 -2.077 RESID 292 (Q): CB 25.256 25.256 28.322 -3.066 RESID 292 (Q): H 8.014 8.014 8.354 -0.340 RESID 293 (A): N 120.597 120.597 121.481 -0.884 RESID 293 (A): HA 4.232 4.232 4.365 -0.133 RESID 293 (A): CA 52.279 52.279 54.452 -2.173 RESID 293 (A): CB 15.245 15.245 18.524 -3.279 RESID 293 (A): H 7.565 7.565 7.660 -0.095 RESID 294 (A): N 121.033 121.033 121.812 -0.779 RESID 294 (A): HA 4.073 4.073 4.066 0.007 RESID 294 (A): CA 53.013 53.013 54.967 -1.954 RESID 294 (A): CB 17.471 17.471 18.905 -1.434 RESID 294 (A): H 7.873 7.873 7.691 0.182 RESID 295 (L): N 118.354 118.354 116.416 1.938 RESID 295 (L): HA 3.811 3.811 4.163 -0.352 RESID 295 (L): CA 55.744 55.744 57.344 -1.600 RESID 295 (L): CB 38.901 38.901 40.920 -2.019 RESID 295 (L): H 8.913 8.913 8.092 0.821 RESID 296 (E): N 116.959 116.959 119.847 -2.888 RESID 296 (E): HA 3.962 3.962 4.032 -0.070 RESID 296 (E): CA 56.782 56.782 59.083 -2.301 RESID 296 (E): CB 26.745 26.745 29.116 -2.371 RESID 296 (E): H 7.982 7.982 7.979 0.003 RESID 297 (Q): N 116.810 116.810 117.952 -1.142 RESID 297 (Q): HA 4.073 4.073 4.155 -0.082 RESID 297 (Q): CA 56.281 56.281 58.112 -1.831 RESID 297 (Q): H 7.362 7.362 7.655 -0.293 RESID 298 (V): N 119.803 119.803 116.652 3.151 RESID 298 (V): HA 3.473 3.473 3.810 -0.337 RESID 298 (V): CA 64.317 64.317 66.012 -1.695 RESID 298 (V): CB 28.926 28.926 31.545 -2.619 RESID 298 (V): H 8.416 8.416 7.593 0.823 RESID 299 (K): N 117.554 117.554 119.752 -2.198 RESID 299 (K): HA 3.733 3.733 4.117 -0.384 RESID 299 (K): CA 58.077 58.077 58.846 -0.769 RESID 299 (K): CB 29.544 29.544 31.857 -2.313 RESID 299 (K): H 8.618 8.618 7.681 0.937 RESID 300 (K): N 116.590 116.590 117.202 -0.612 RESID 300 (K): HA 4.040 4.040 4.182 -0.142 RESID 300 (K): CA 56.469 56.469 58.132 -1.663 RESID 300 (K): CB 29.910 29.910 32.768 -2.858 RESID 300 (K): H 7.196 7.196 7.482 -0.286 RESID 301 (L): N 117.551 117.551 117.993 -0.442 RESID 301 (L): HA 4.257 4.257 4.245 0.012 RESID 301 (L): CA 53.245 53.245 54.998 -1.753 RESID 301 (L): CB 39.570 39.570 42.701 -3.131 RESID 301 (L): H 7.470 7.470 7.681 -0.211 RESID 302 (L): N 116.885 116.885 118.261 -1.376 RESID 302 (L): HA 4.376 4.376 4.435 -0.059 RESID 302 (L): CA 52.181 52.181 55.778 -3.597 RESID 302 (L): H 7.316 7.316 7.356 -0.040 RESID 303 (I): N 117.289 117.289 118.700 -1.411 RESID 303 (I): HA 4.313 4.313 4.334 -0.021 RESID 303 (I): CA 55.028 55.028 57.525 -2.497 RESID 303 (I): CB 36.552 36.552 38.742 -2.190 RESID 303 (I): H 6.791 6.791 7.429 -0.638 RESID 304 (P): HA 3.586 3.586 4.317 -0.731 RESID 304 (P): CA 60.079 60.079 62.293 -2.214 RESID 304 (P): CB 28.980 28.980 31.926 -2.946 RESID 305 (A): N 126.481 126.481 121.367 5.114 RESID 305 (A): HA 4.576 4.576 4.643 -0.067 RESID 305 (A): CA 47.390 47.390 50.052 -2.662 RESID 305 (A): CB 15.595 15.595 18.034 -2.439 RESID 305 (A): H 7.742 7.742 8.581 -0.839 RESID 306 (P): HA 4.364 4.364 4.473 -0.109 RESID 306 (P): CA 60.735 60.735 62.781 -2.046 RESID 306 (P): CB 29.180 29.180 32.426 -3.246 RESID 307 (E): N 124.401 124.401 120.767 3.634 RESID 307 (E): HA 4.052 4.052 4.165 -0.113 RESID 307 (E): CA 55.918 55.918 57.311 -1.393 RESID 307 (E): CB 26.963 26.963 29.523 -2.560 RESID 307 (E): H 8.797 8.797 8.511 0.286 RESID 308 (G): N 112.042 112.042 111.483 0.559 RESID 308 (G): CA 42.933 42.933 45.947 -3.014 RESID 308 (G): H 8.135 8.135 8.897 -0.762 RESID 309 (T): N 108.826 108.826 114.172 -5.346 RESID 309 (T): CB 67.931 67.931 70.202 -2.271 RESID 309 (T): H 7.881 7.881 7.575 0.306 RESID 310 (D): N 123.569 123.569 123.764 -0.195 RESID 310 (D): HA 4.441 4.441 4.787 -0.345 RESID 310 (D): CB 38.174 38.174 41.304 -3.130 RESID 310 (D): H 8.454 8.454 7.937 0.517 RESID 311 (E): N 126.501 126.501 124.825 1.676 RESID 311 (E): HA 4.140 4.140 3.991 0.149 RESID 311 (E): CA 55.684 55.684 59.106 -3.422 RESID 311 (E): CB 27.055 27.055 29.524 -2.469 RESID 311 (E): H 8.288 8.288 8.323 -0.035 RESID 312 (L): N 119.889 119.889 120.007 -0.118 RESID 312 (L): HA 4.142 4.142 4.188 -0.046 RESID 312 (L): CA 55.352 55.352 57.182 -1.831 RESID 312 (L): CB 38.195 38.195 40.843 -2.648 RESID 312 (L): H 8.069 8.069 7.995 0.074 RESID 313 (K): N 122.866 122.866 119.031 3.835 RESID 313 (K): HA 4.306 4.306 4.046 0.260 RESID 313 (K): CA 56.044 56.044 58.824 -2.780 RESID 313 (K): H 7.651 7.651 8.244 -0.593 RESID 314 (R): N 118.632 118.632 119.501 -0.869 RESID 314 (R): HA 3.682 3.682 4.139 -0.457 RESID 314 (R): CA 58.003 58.003 59.062 -1.059 RESID 314 (R): CB 27.229 27.229 30.493 -3.264 RESID 314 (R): H 7.833 7.833 7.574 0.259 RESID 315 (K): N 117.264 117.264 117.923 -0.659 RESID 315 (K): HA 3.978 3.978 4.210 -0.232 RESID 315 (K): CB 29.905 29.905 32.191 -2.287 RESID 315 (K): H 7.876 7.876 8.292 -0.416 RESID 316 (Q): N 120.021 120.021 118.411 1.610 RESID 316 (Q): HA 3.968 3.968 4.270 -0.302 RESID 316 (Q): CA 56.546 56.546 57.468 -0.921 RESID 316 (Q): H 8.238 8.238 7.814 0.424 RESID 317 (L): N 116.959 116.959 120.064 -3.105 RESID 317 (L): HA 3.764 3.764 4.148 -0.384 RESID 317 (L): CA 54.973 54.973 56.681 -1.708 RESID 317 (L): H 8.283 8.283 7.539 0.744 RESID 318 (M): N 123.694 123.694 119.194 4.500 RESID 318 (M): HA 3.978 3.978 4.161 -0.183 RESID 318 (M): CB 30.412 30.412 32.482 -2.070 RESID 318 (M): H 8.317 8.317 7.611 0.706 RESID 319 (E): N 120.068 120.068 120.075 -0.007 RESID 319 (E): HA 3.782 3.782 4.059 -0.277 RESID 319 (E): CA 57.181 57.181 58.775 -1.593 RESID 319 (E): CB 26.155 26.155 29.293 -3.138 RESID 319 (E): H 8.502 8.502 7.573 0.929 RESID 320 (L): N 118.718 118.718 119.771 -1.053 RESID 320 (L): HA 3.805 3.805 4.103 -0.298 RESID 320 (L): CA 54.995 54.995 57.977 -2.982 RESID 320 (L): CB 40.486 40.486 41.800 -1.314 RESID 320 (L): H 8.579 8.579 7.869 0.710 RESID 321 (A): N 119.375 119.375 119.602 -0.227 RESID 321 (A): HA 4.134 4.134 4.303 -0.169 RESID 321 (A): CA 51.017 51.017 54.608 -3.591 RESID 321 (A): CB 14.921 14.921 18.271 -3.350 RESID 321 (A): H 6.929 6.929 7.361 -0.432 RESID 322 (I): N 120.169 120.169 118.606 1.563 RESID 322 (I): HA 3.640 3.640 3.842 -0.202 RESID 322 (I): CA 62.712 62.712 62.574 0.139 RESID 322 (I): CB 35.126 35.126 37.162 -2.036 RESID 322 (I): H 7.952 7.952 7.203 0.749 RESID 323 (I): N 121.418 121.418 120.339 1.079 RESID 323 (I): HA 3.723 3.723 3.778 -0.055 RESID 323 (I): CA 62.690 62.690 64.569 -1.879 RESID 323 (I): CB 35.749 35.749 38.132 -2.383 RESID 323 (I): H 8.109 8.109 7.769 0.340 RESID 324 (N): N 116.480 116.480 117.627 -1.147 RESID 324 (N): HA 4.727 4.727 4.786 -0.059 RESID 324 (N): CB 36.180 36.180 38.700 -2.520 RESID 324 (N): H 8.458 8.458 7.920 0.538 RESID 325 (G): N 109.407 109.407 107.046 2.361 RESID 325 (G): CA 44.010 44.010 46.186 -2.176 RESID 325 (G): H 7.910 7.910 7.768 0.142 RESID 326 (T): N 110.674 110.674 114.804 -4.130 RESID 326 (T): HA 4.574 4.574 4.466 0.108 RESID 326 (T): CA 57.906 57.906 60.364 -2.458 RESID 326 (T): H 8.757 8.757 7.795 0.962 RESID 327 (Y): N 122.917 122.917 120.350 2.567 RESID 327 (Y): HA 4.263 4.263 4.424 -0.161 RESID 327 (Y): CA 56.562 56.562 57.623 -1.061 RESID 327 (Y): CB 36.024 36.024 38.681 -2.657 RESID 327 (Y): H 7.366 7.366 7.817 -0.451 RESID 328 (R): N 130.680 130.680 122.865 7.815 RESID 328 (R): HA 4.586 4.586 4.480 0.106 RESID 328 (R): CA 49.939 49.939 53.008 -3.069 RESID 328 (R): CB 28.483 28.483 31.198 -2.715 RESID 328 (R): H 9.161 9.161 8.764 0.397 RESID 329 (P): HA 4.229 4.229 4.724 -0.495 RESID 329 (P): CA 60.011 60.011 63.340 -3.329 RESID 329 (P): CB 29.053 29.053 32.169 -3.116 RESID 330 (M): N 122.104 122.104 122.651 -0.547 RESID 330 (M): HA 4.407 4.407 4.656 -0.249 RESID 330 (M): CA 52.812 52.812 54.569 -1.757 RESID 330 (M): CB 30.785 30.785 32.618 -1.833 RESID 330 (M): H 8.246 8.246 8.698 -0.452 RESID 331 (K): N 122.697 122.697 121.141 1.556 RESID 331 (K): HA 4.313 4.313 4.578 -0.265 RESID 331 (K): CA 53.539 53.539 56.294 -2.755 RESID 331 (K): CB 30.620 30.620 34.069 -3.449 RESID 331 (K): H 8.243 8.243 8.076 0.167 RESID 332 (S): N 118.967 118.967 117.139 1.828 RESID 332 (S): HA 4.728 4.728 4.870 -0.142 RESID 332 (S): CB 60.800 60.800 64.508 -3.708 RESID 332 (S): H 8.342 8.342 8.571 -0.229 RESID 333 (P): HA 4.436 4.436 4.534 -0.098 RESID 333 (P): CA 60.532 60.532 63.234 -2.702 RESID 333 (P): CB 29.365 29.365 31.728 -2.363 RESID 334 (N): N 119.781 119.781 118.009 1.772 RESID 334 (N): HA 4.942 4.942 4.481 0.461 RESID 334 (N): CA 48.632 48.632 53.592 -4.960 RESID 334 (N): CB 36.141 36.141 37.097 -0.956 RESID 334 (N): H 8.350 8.350 7.878 0.472 RESID 335 (P): HA 4.397 4.397 4.414 -0.017 RESID 335 (P): CA 60.840 60.840 62.980 -2.140 N HA C CA CB H RESID 197 (E): 1.771 -0.022 ----- -1.788 -2.447 -0.052 RESID 198 (P): ----- 0.047 ----- -1.947 -2.330 ----- RESID 199 (A): -0.523 0.262 ----- -3.177 -0.638 -0.881 RESID 200 (G): 4.227 ----- ----- -3.227 ----- 0.260 RESID 201 (D): -0.135 -0.284 ----- -0.797 -3.104 0.750 RESID 202 (M): -1.656 -0.311 ----- -1.388 -2.231 0.186 RESID 203 (I): 0.095 -0.028 ----- -1.582 -1.879 -0.106 RESID 204 (S): -1.348 0.121 ----- -3.780 -3.129 -0.253 RESID 205 (I): -1.140 -0.071 ----- -3.137 ----- 0.118 RESID 206 (T): -0.555 0.274 ----- -2.359 -1.386 -0.010 RESID 207 (E): 1.515 -0.072 ----- -1.898 -1.982 0.571 RESID 208 (K): -1.143 0.529 ----- -3.453 -0.040 -0.080 RESID 209 (I): -3.871 0.003 ----- -3.837 -1.389 -0.015 RESID 210 (Y): 0.102 0.025 ----- -1.655 -3.465 0.471 RESID 211 (V): -2.286 -0.051 ----- -4.107 -1.938 -0.493 RESID 212 (P): ----- 0.414 ----- -1.414 -5.087 ----- RESID 213 (K): 4.323 -0.137 ----- -3.833 -1.033 0.705 RESID 214 (N): 0.264 -0.156 ----- -2.072 -2.637 0.345 RESID 215 (E): 1.145 -0.218 ----- -1.375 -3.293 -0.306 RESID 216 (Y): -1.527 0.112 ----- -3.476 -2.143 -0.031 RESID 217 (P): ----- 0.008 ----- ----- -2.708 ----- RESID 218 (D): -0.336 0.043 ----- ----- -2.428 0.177 RESID 219 (Y): 1.219 -0.294 ----- -2.122 -3.159 -0.255 RESID 220 (N): 3.653 -0.121 ----- -2.611 -3.557 0.871 RESID 221 (F): 2.277 -0.414 ----- -1.638 ----- -0.454 RESID 222 (V): -2.737 -0.680 ----- -0.962 -1.843 0.147 RESID 223 (G): -2.761 ----- ----- -2.999 ----- -0.599 RESID 224 (R): -1.296 -0.112 ----- -2.424 ----- -0.724 RESID 225 (I): -2.439 -0.295 ----- -2.614 -2.544 -0.967 RESID 226 (L): -2.494 -0.466 ----- -0.471 -3.757 0.084 RESID 227 (G): 0.668 ----- ----- -2.373 ----- 0.239 RESID 228 (P): ----- 0.089 ----- -3.023 -3.469 ----- RESID 229 (R): 1.576 0.234 ----- -3.208 ----- 2.093 RESID 230 (G): 1.101 ----- ----- -1.786 ----- -0.107 RESID 231 (M): -4.313 -0.028 ----- ----- -2.401 -0.128 RESID 232 (T): 5.324 -0.145 ----- -1.131 -3.913 0.332 RESID 233 (A): 2.915 -0.213 ----- -1.538 -3.162 0.232 RESID 234 (K): -2.415 0.175 ----- ----- ----- 0.223 RESID 235 (Q): 1.523 -0.124 ----- -2.564 -3.200 0.425 RESID 236 (L): 1.064 0.112 ----- -1.585 -2.641 0.387 RESID 237 (E): 3.769 -0.022 ----- -0.980 -2.052 0.513 RESID 238 (Q): 2.379 -0.152 ----- -1.667 -2.660 0.536 RESID 239 (D): -2.710 -0.033 ----- -1.611 -2.806 0.858 RESID 240 (T): -3.874 -0.031 ----- -2.975 -0.544 0.044 RESID 241 (G): -0.695 ----- ----- -2.153 ----- 0.226 RESID 242 (C): -1.564 0.230 ----- -3.563 ----- 0.062 RESID 243 (K): -0.888 0.111 ----- -3.385 -1.234 -0.013 RESID 244 (I): -3.735 0.153 ----- ----- -2.640 0.820 RESID 245 (M): -2.090 0.135 ----- 1.615 ----- 0.376 RESID 246 (V): 5.837 -0.278 ----- -0.473 -6.590 2.028 RESID 247 (R): 6.143 -0.326 ----- -3.098 ----- 0.805 RESID 248 (G): ----- ----- ----- -4.607 ----- 1.307 RESID 249 (K): -1.034 0.056 ----- -0.993 -1.196 0.376 RESID 250 (G): ----- ----- ----- -3.301 ----- 0.667 RESID 251 (S): 0.032 -0.254 ----- -2.841 -2.626 0.457 RESID 252 (M): 2.885 0.618 ----- -3.628 -2.005 0.692 RESID 253 (R): 4.941 -0.334 ----- -1.254 -2.754 0.353 RESID 254 (D): -0.564 ----- ----- ----- -2.042 0.159 RESID 255 (K): 3.512 -0.105 ----- -2.473 -1.903 0.463 RESID 256 (S): 3.889 -0.004 ----- -1.567 -3.054 0.247 RESID 257 (K): 6.809 -0.416 ----- -0.840 -4.392 0.066 RESID 258 (E): 0.968 -0.512 ----- ----- -5.696 0.170 RESID 259 (S): -2.566 -0.380 ----- -0.208 -3.665 -0.477 RESID 260 (A): -0.723 -0.130 ----- -0.569 -5.069 0.140 RESID 263 (G): 0.159 ----- ----- -1.916 ----- 0.602 RESID 264 (K): -1.338 -0.343 ----- -2.723 ----- -0.403 RESID 265 (A): 0.660 -0.333 ----- -1.005 -5.138 -0.565 RESID 266 (N): -0.936 -0.128 ----- -1.261 -3.095 0.088 RESID 267 (W): 2.011 -0.526 ----- 1.213 -1.860 0.409 RESID 268 (E): -4.611 -0.390 ----- ----- ----- -0.071 RESID 269 (H): 1.757 0.305 ----- -1.743 0.494 -0.250 RESID 270 (L): -2.546 -0.483 ----- -0.997 ----- -1.161 RESID 271 (E): -3.463 0.259 ----- -3.578 -2.103 -0.132 RESID 272 (D): 3.810 0.290 ----- -4.034 -1.287 0.419 RESID 273 (D): 2.709 0.021 ----- -0.658 -2.741 0.136 RESID 274 (L): 1.903 0.131 ----- -2.114 -0.541 -0.038 RESID 275 (H): 2.443 0.278 ----- -1.646 -4.652 0.053 RESID 276 (V): -0.201 -0.042 ----- -3.210 ----- 0.566 RESID 277 (L): 2.181 -0.458 ----- ----- -5.091 0.489 RESID 278 (V): 0.825 0.047 ----- -3.369 ----- 0.563 RESID 279 (Q): -0.991 0.091 ----- -3.226 -2.046 -0.010 RESID 280 (C): 3.549 -0.106 ----- ----- -2.530 -0.154 RESID 281 (E): 5.056 0.546 ----- -3.216 -3.601 -0.297 RESID 282 (D): 2.686 -0.232 ----- ----- -3.776 0.731 RESID 283 (T): 0.297 -0.037 ----- ----- -2.786 2.165 RESID 284 (E): 2.094 0.074 ----- -1.458 -1.835 0.118 RESID 285 (N): 0.355 -0.265 ----- -2.078 -4.621 0.045 RESID 286 (R): 1.057 -0.158 ----- -1.869 ----- 0.094 RESID 287 (V): -2.692 -0.015 ----- -1.761 -3.200 0.207 RESID 288 (H): 0.658 -0.063 ----- -2.514 -3.542 0.004 RESID 289 (I): 0.907 -0.017 ----- -3.279 -1.696 -0.794 RESID 290 (K): 1.203 -0.088 ----- -2.136 -1.323 0.300 RESID 291 (L): -2.025 -0.066 ----- -1.968 -1.494 0.605 RESID 292 (Q): -0.889 -0.135 ----- -2.077 -3.066 -0.340 RESID 293 (A): -0.884 -0.133 ----- -2.173 -3.279 -0.095 RESID 294 (A): -0.779 0.007 ----- -1.954 -1.434 0.182 RESID 295 (L): 1.938 -0.352 ----- -1.600 -2.019 0.821 RESID 296 (E): -2.888 -0.070 ----- -2.301 -2.371 0.003 RESID 297 (Q): -1.142 -0.082 ----- -1.831 ----- -0.293 RESID 298 (V): 3.151 -0.337 ----- -1.695 -2.619 0.823 RESID 299 (K): -2.198 -0.384 ----- -0.769 -2.313 0.937 RESID 300 (K): -0.612 -0.142 ----- -1.663 -2.858 -0.286 RESID 301 (L): -0.442 0.012 ----- -1.753 -3.131 -0.211 RESID 302 (L): -1.376 -0.059 ----- -3.597 ----- -0.040 RESID 303 (I): -1.411 -0.021 ----- -2.497 -2.190 -0.638 RESID 304 (P): ----- -0.731 ----- -2.214 -2.946 ----- RESID 305 (A): 5.114 -0.067 ----- -2.662 -2.439 -0.839 RESID 306 (P): ----- -0.109 ----- -2.046 -3.246 ----- RESID 307 (E): 3.634 -0.113 ----- -1.393 -2.560 0.286 RESID 308 (G): 0.559 ----- ----- -3.014 ----- -0.762 RESID 309 (T): -5.346 ----- ----- ----- -2.271 0.306 RESID 310 (D): -0.195 -0.345 ----- ----- -3.130 0.517 RESID 311 (E): 1.676 0.149 ----- -3.422 -2.469 -0.035 RESID 312 (L): -0.118 -0.046 ----- -1.831 -2.648 0.074 RESID 313 (K): 3.835 0.260 ----- -2.780 ----- -0.593 RESID 314 (R): -0.869 -0.457 ----- -1.059 -3.264 0.259 RESID 315 (K): -0.659 -0.232 ----- ----- -2.287 -0.416 RESID 316 (Q): 1.610 -0.302 ----- -0.921 ----- 0.424 RESID 317 (L): -3.105 -0.384 ----- -1.708 ----- 0.744 RESID 318 (M): 4.500 -0.183 ----- ----- -2.070 0.706 RESID 319 (E): -0.007 -0.277 ----- -1.593 -3.138 0.929 RESID 320 (L): -1.053 -0.298 ----- -2.982 -1.314 0.710 RESID 321 (A): -0.227 -0.169 ----- -3.591 -3.350 -0.432 RESID 322 (I): 1.563 -0.202 ----- 0.139 -2.036 0.749 RESID 323 (I): 1.079 -0.055 ----- -1.879 -2.383 0.340 RESID 324 (N): -1.147 -0.059 ----- ----- -2.520 0.538 RESID 325 (G): 2.361 ----- ----- -2.176 ----- 0.142 RESID 326 (T): -4.130 0.108 ----- -2.458 ----- 0.962 RESID 327 (Y): 2.567 -0.161 ----- -1.061 -2.657 -0.451 RESID 328 (R): 7.815 0.106 ----- -3.069 -2.715 0.397 RESID 329 (P): ----- -0.495 ----- -3.329 -3.116 ----- RESID 330 (M): -0.547 -0.249 ----- -1.757 -1.833 -0.452 RESID 331 (K): 1.556 -0.265 ----- -2.755 -3.449 0.167 RESID 332 (S): 1.828 -0.142 ----- ----- -3.708 -0.229 RESID 333 (P): ----- -0.098 ----- -2.702 -2.363 ----- RESID 334 (N): 1.772 0.461 ----- -4.960 -0.956 0.472 RESID 335 (P): ----- -0.017 ----- -2.140 ----- ----- DATA CS_STAT_INFO N RMS: 2.607 ppm Count: 126 Average Difference: -0.449 +/- 2.579 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 145 Average Difference: 0.045 +/- 0.282 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: 2.427 ppm Count: 120 Average Difference: 2.172 +/- 1.088 ppm DATA CS_STAT_INFO CB RMS: 2.879 ppm Count: 107 Average Difference: 2.648 +/- 1.135 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 128 Average Difference: -0.181 +/- 0.549 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 196 (P): HA 4.520 4.520 4.585 -0.065 RESID 196 (P): CA 59.450 59.450 62.263 -2.813 RESID 196 (P): CB 29.740 29.740 32.460 -2.720 RESID 197 (E): N 120.775 120.775 119.132 1.643 RESID 197 (E): HA 4.403 4.403 4.274 0.129 RESID 197 (E): CA 52.272 52.272 54.874 -2.602 RESID 197 (E): CB 26.014 26.014 29.069 -3.055 RESID 197 (E): H 8.420 8.420 8.443 -0.023 RESID 198 (P): HA 4.293 4.293 4.299 -0.006 RESID 198 (P): CA 61.523 61.523 62.771 -1.248 RESID 198 (P): CB 29.844 29.844 32.445 -2.601 RESID 199 (A): N 123.905 123.905 125.237 -1.332 RESID 199 (A): HA 4.548 4.548 4.231 0.317 RESID 199 (A): CA 49.701 49.701 53.408 -3.707 RESID 199 (A): CB 18.693 18.693 19.670 -0.977 RESID 199 (A): H 7.598 7.598 8.690 -1.092 RESID 200 (G): N 109.462 109.462 104.821 4.641 RESID 200 (G): CA 41.807 41.807 44.749 -2.942 RESID 200 (G): H 8.490 8.490 8.131 0.359 RESID 201 (D): N 119.091 119.091 119.349 -0.258 RESID 201 (D): HA 4.594 4.594 4.891 -0.297 RESID 201 (D): CA 51.689 51.689 52.462 -0.773 RESID 201 (D): CB 39.128 39.128 42.189 -3.061 RESID 201 (D): H 8.568 8.568 7.794 0.774 RESID 202 (M): N 119.572 119.572 121.212 -1.640 RESID 202 (M): HA 4.245 4.245 4.543 -0.298 RESID 202 (M): CA 53.090 53.090 54.422 -1.332 RESID 202 (M): CB 30.395 30.395 32.484 -2.089 RESID 202 (M): H 8.448 8.448 8.276 0.172 RESID 203 (I): N 123.952 123.952 123.787 0.165 RESID 203 (I): HA 4.514 4.514 4.580 -0.066 RESID 203 (I): CA 57.199 57.199 59.018 -1.819 RESID 203 (I): CB 38.868 38.868 40.521 -1.653 RESID 203 (I): H 8.761 8.761 8.863 -0.102 RESID 204 (S): N 116.306 116.306 118.175 -1.869 RESID 204 (S): HA 5.443 5.443 5.342 0.101 RESID 204 (S): CA 53.196 53.196 56.710 -3.514 RESID 204 (S): CB 61.597 61.597 64.815 -3.218 RESID 204 (S): H 8.031 8.031 8.252 -0.221 RESID 205 (I): N 126.202 126.202 126.386 -0.184 RESID 205 (I): HA 4.587 4.587 4.689 -0.102 RESID 205 (I): CA 57.379 57.379 60.560 -3.181 RESID 205 (I): H 8.885 8.885 8.928 -0.043 RESID 206 (T): N 117.531 117.531 116.558 0.973 RESID 206 (T): HA 5.401 5.401 5.015 0.386 RESID 206 (T): CA 57.951 57.951 60.671 -2.720 RESID 206 (T): CB 69.033 69.033 70.533 -1.500 RESID 206 (T): H 8.191 8.191 8.227 -0.036 RESID 207 (E): N 125.429 125.429 124.559 0.870 RESID 207 (E): HA 4.665 4.665 4.730 -0.065 RESID 207 (E): CA 52.426 52.426 54.105 -1.679 RESID 207 (E): CB 31.341 31.341 32.515 -1.174 RESID 207 (E): H 9.087 9.087 8.543 0.543 RESID 208 (K): N 123.082 123.082 123.537 -0.455 RESID 208 (K): HA 5.125 5.125 4.906 0.219 RESID 208 (K): CA 52.331 52.331 54.897 -2.566 RESID 208 (K): CB 32.992 32.992 33.252 -0.260 RESID 208 (K): H 8.512 8.512 8.533 -0.021 RESID 209 (I): N 125.011 125.011 127.526 -2.515 RESID 209 (I): HA 4.402 4.402 4.433 -0.031 RESID 209 (I): CA 56.865 56.865 60.751 -3.886 RESID 209 (I): CB 38.232 38.232 40.792 -2.560 RESID 209 (I): H 9.013 9.013 9.067 -0.054 RESID 210 (Y): N 126.042 126.042 126.758 -0.716 RESID 210 (Y): HA 4.409 4.409 4.481 -0.072 RESID 210 (Y): CA 58.038 58.038 59.064 -1.026 RESID 210 (Y): CB 35.578 35.578 39.477 -3.899 RESID 210 (Y): H 9.007 9.007 8.683 0.324 RESID 211 (V): N 122.127 122.127 123.459 -1.332 RESID 211 (V): HA 3.972 3.972 4.023 -0.051 RESID 211 (V): CA 56.961 56.961 60.312 -3.352 RESID 211 (V): CB 30.205 30.205 32.035 -1.829 RESID 211 (V): H 7.831 7.831 8.184 -0.353 RESID 212 (P): HA 5.042 5.042 4.591 0.451 RESID 212 (P): CA 60.929 60.929 62.761 -1.831 RESID 212 (P): CB 25.418 25.418 30.203 -4.785 RESID 213 (K): N 124.972 124.972 119.093 5.879 RESID 213 (K): HA 4.243 4.243 4.361 -0.118 RESID 213 (K): CA 55.431 55.431 58.418 -2.987 RESID 213 (K): CB 30.209 30.209 31.021 -0.812 RESID 213 (K): H 8.568 8.568 7.823 0.745 RESID 214 (N): N 115.132 115.132 116.383 -1.251 RESID 214 (N): HA 4.461 4.461 4.673 -0.212 RESID 214 (N): CA 52.661 52.661 54.840 -2.179 RESID 214 (N): CB 35.061 35.061 38.474 -3.413 RESID 214 (N): H 8.696 8.696 8.425 0.271 RESID 215 (E): N 118.788 118.788 117.023 1.765 RESID 215 (E): HA 3.974 3.974 4.233 -0.259 RESID 215 (E): CA 55.537 55.537 56.899 -1.362 RESID 215 (E): CB 28.048 28.048 31.219 -3.171 RESID 215 (E): H 7.708 7.708 8.074 -0.366 RESID 216 (Y): N 115.941 115.941 117.916 -1.975 RESID 216 (Y): HA 5.075 5.075 5.346 -0.271 RESID 216 (Y): CA 52.336 52.336 55.099 -2.763 RESID 216 (Y): CB 36.207 36.207 38.277 -2.070 RESID 216 (Y): H 7.333 7.333 7.526 -0.193 RESID 217 (P): HA 4.723 4.723 4.692 0.031 RESID 217 (P): CB 29.600 29.600 31.862 -2.262 RESID 218 (D): N 116.369 116.369 117.046 -0.677 RESID 218 (D): HA 4.806 4.806 4.585 0.221 RESID 218 (D): CB 38.614 38.614 40.271 -1.657 RESID 218 (D): H 8.612 8.612 8.295 0.317 RESID 219 (Y): N 122.283 122.283 120.842 1.441 RESID 219 (Y): HA 4.200 4.200 4.545 -0.345 RESID 219 (Y): CA 55.811 55.811 58.253 -2.442 RESID 219 (Y): CB 37.281 37.281 40.759 -3.478 RESID 219 (Y): H 7.482 7.482 7.793 -0.311 RESID 220 (N): N 126.813 126.813 123.018 3.795 RESID 220 (N): HA 4.665 4.665 4.810 -0.145 RESID 220 (N): CA 48.256 48.256 50.934 -2.678 RESID 220 (N): CB 33.860 33.860 37.526 -3.666 RESID 220 (N): H 8.305 8.305 7.411 0.894 RESID 221 (F): N 124.085 124.085 122.643 1.442 RESID 221 (F): HA 4.009 4.009 4.499 -0.490 RESID 221 (F): CA 59.829 59.829 61.010 -1.181 RESID 221 (F): H 8.037 8.037 8.695 -0.658 RESID 222 (V): N 116.566 116.566 119.611 -3.045 RESID 222 (V): HA 3.094 3.094 3.637 -0.543 RESID 222 (V): CA 65.205 65.205 66.384 -1.179 RESID 222 (V): CB 29.151 29.151 31.218 -2.067 RESID 222 (V): H 8.198 8.198 8.045 0.153 RESID 223 (G): N 102.649 102.649 106.138 -3.489 RESID 223 (G): CA 43.339 43.339 46.379 -3.040 RESID 223 (G): H 7.674 7.674 8.371 -0.697 RESID 224 (R): N 119.227 119.227 120.951 -1.724 RESID 224 (R): HA 4.188 4.188 4.592 -0.404 RESID 224 (R): CA 54.847 54.847 56.966 -2.119 RESID 224 (R): H 6.626 6.626 7.334 -0.708 RESID 225 (I): N 116.401 116.401 118.476 -2.075 RESID 225 (I): HA 3.611 3.611 3.922 -0.311 RESID 225 (I): CA 60.810 60.810 63.281 -2.470 RESID 225 (I): CB 36.034 36.034 38.656 -2.622 RESID 225 (I): H 7.353 7.353 8.242 -0.889 RESID 226 (L): N 113.863 113.863 115.710 -1.847 RESID 226 (L): HA 3.817 3.817 4.259 -0.442 RESID 226 (L): CA 54.884 54.884 55.259 -0.375 RESID 226 (L): CB 38.696 38.696 42.568 -3.872 RESID 226 (L): H 7.466 7.466 7.571 -0.105 RESID 227 (G): N 105.825 105.825 105.874 -0.049 RESID 227 (G): CA 41.976 41.976 44.407 -2.431 RESID 227 (G): H 7.998 7.998 7.569 0.429 RESID 228 (P): HA 4.587 4.587 4.495 0.092 RESID 228 (P): CA 60.393 60.393 63.388 -2.995 RESID 228 (P): CB 28.263 28.263 31.702 -3.439 RESID 229 (R): N 122.741 122.741 122.256 0.485 RESID 229 (R): HA 4.157 4.157 3.872 0.285 RESID 229 (R): CA 53.711 53.711 56.806 -3.095 RESID 229 (R): H 11.042 11.042 9.044 1.998 RESID 230 (G): N 105.308 105.308 103.612 1.696 RESID 230 (G): CA 43.870 43.870 45.578 -1.708 RESID 230 (G): H 7.963 7.963 7.969 -0.006 RESID 231 (M): N 115.436 115.436 119.949 -4.513 RESID 231 (M): HA 4.060 4.060 4.089 -0.029 RESID 231 (M): CB 30.186 30.186 32.661 -2.475 RESID 231 (M): H 8.273 8.273 8.382 -0.109 RESID 232 (T): N 120.097 120.097 114.856 5.241 RESID 232 (T): HA 4.064 4.064 4.061 0.003 RESID 232 (T): CA 64.205 64.205 66.576 -2.372 RESID 232 (T): CB 64.934 64.934 68.245 -3.311 RESID 232 (T): H 8.243 8.243 7.892 0.351 RESID 233 (A): N 128.050 128.050 124.287 3.763 RESID 233 (A): HA 3.983 3.983 4.192 -0.209 RESID 233 (A): CA 53.223 53.223 54.615 -1.392 RESID 233 (A): CB 15.405 15.405 18.539 -3.134 RESID 233 (A): H 7.596 7.596 7.538 0.058 RESID 234 (K): N 116.387 116.387 118.143 -1.756 RESID 234 (K): HA 4.178 4.178 4.119 0.059 RESID 234 (K): H 8.600 8.600 7.712 0.888 RESID 235 (Q): N 120.486 120.486 118.752 1.734 RESID 235 (Q): HA 3.995 3.995 4.140 -0.145 RESID 235 (Q): CA 56.028 56.028 58.121 -2.093 RESID 235 (Q): CB 25.560 25.560 28.578 -3.018 RESID 235 (Q): H 8.021 8.021 7.933 0.088 RESID 236 (L): N 121.862 121.862 120.897 0.965 RESID 236 (L): HA 4.255 4.255 4.134 0.121 RESID 236 (L): CA 55.757 55.757 57.457 -1.700 RESID 236 (L): CB 39.622 39.622 42.258 -2.636 RESID 236 (L): H 7.971 7.971 7.649 0.322 RESID 237 (E): N 122.004 122.004 118.177 3.827 RESID 237 (E): HA 4.174 4.174 4.221 -0.047 RESID 237 (E): CA 57.396 57.396 58.291 -0.895 RESID 237 (E): CB 27.425 27.425 29.447 -2.022 RESID 237 (E): H 8.571 8.571 7.852 0.719 RESID 238 (Q): N 120.043 120.043 117.641 2.402 RESID 238 (Q): HA 4.060 4.060 4.191 -0.131 RESID 238 (Q): CA 56.174 56.174 57.829 -1.655 RESID 238 (Q): CB 25.974 25.974 28.572 -2.598 RESID 238 (Q): H 8.168 8.168 7.599 0.569 RESID 239 (D): N 118.520 118.520 121.735 -3.215 RESID 239 (D): HA 4.489 4.489 4.523 -0.034 RESID 239 (D): CA 54.491 54.491 56.010 -1.519 RESID 239 (D): CB 38.590 38.590 41.423 -2.833 RESID 239 (D): H 8.830 8.830 7.964 0.866 RESID 240 (T): N 105.737 105.737 107.776 -2.039 RESID 240 (T): HA 4.462 4.462 4.617 -0.155 RESID 240 (T): CA 59.548 59.548 62.210 -2.662 RESID 240 (T): CB 70.045 70.045 70.452 -0.407 RESID 240 (T): H 7.927 7.927 7.813 0.114 RESID 241 (G): N 111.220 111.220 111.774 -0.554 RESID 241 (G): CA 43.996 43.996 46.064 -2.068 RESID 241 (G): H 8.273 8.273 7.939 0.334 RESID 242 (C): N 117.075 117.075 118.675 -1.600 RESID 242 (C): HA 4.975 4.975 4.844 0.131 RESID 242 (C): CA 55.698 55.698 58.910 -3.212 RESID 242 (C): H 7.609 7.609 7.464 0.145 RESID 243 (K): N 120.980 120.980 121.596 -0.616 RESID 243 (K): HA 4.628 4.628 4.523 0.105 RESID 243 (K): CA 52.337 52.337 55.625 -3.288 RESID 243 (K): CB 32.166 32.166 33.930 -1.764 RESID 243 (K): H 8.800 8.800 8.695 0.105 RESID 244 (I): N 124.101 124.101 126.938 -2.837 RESID 244 (I): HA 4.893 4.893 4.451 0.442 RESID 244 (I): CB 37.021 37.021 39.368 -2.347 RESID 244 (I): H 9.368 9.368 8.255 1.113 RESID 245 (M): N 124.778 124.778 127.203 -2.425 RESID 245 (M): HA 4.895 4.895 4.729 0.166 RESID 245 (M): CA 56.592 56.592 55.022 1.570 RESID 245 (M): H 8.938 8.938 8.490 0.448 RESID 246 (V): N 128.323 128.323 122.599 5.724 RESID 246 (V): HA 4.519 4.519 4.760 -0.241 RESID 246 (V): CA 60.826 60.826 61.172 -0.346 RESID 246 (V): CB 27.942 27.942 34.776 -6.834 RESID 246 (V): H 10.519 10.519 8.453 2.066 RESID 247 (R): N 131.251 131.251 124.745 6.506 RESID 247 (R): HA 4.564 4.564 4.759 -0.195 RESID 247 (R): CA 50.885 50.885 53.601 -2.716 RESID 247 (R): H 8.823 8.823 8.012 0.811 RESID 248 (G): CA 40.579 40.579 45.202 -4.623 RESID 248 (G): H 9.651 9.651 8.317 1.334 RESID 249 (K): N 121.902 121.902 122.073 -0.171 RESID 249 (K): HA 4.175 4.175 4.185 -0.010 RESID 249 (K): CA 56.147 56.147 58.125 -1.978 RESID 249 (K): CB 30.081 30.081 32.759 -2.678 RESID 249 (K): H 9.021 9.021 8.195 0.826 RESID 250 (G): CA 42.573 42.573 45.451 -2.878 RESID 250 (G): H 9.642 9.642 8.671 0.971 RESID 251 (S): N 114.341 114.341 117.191 -2.850 RESID 251 (S): HA 4.010 4.010 4.621 -0.611 RESID 251 (S): CA 57.346 57.346 59.208 -1.862 RESID 251 (S): CB 60.867 60.867 63.287 -2.420 RESID 251 (S): H 8.394 8.394 8.051 0.343 RESID 252 (M): N 120.894 120.894 119.898 0.996 RESID 252 (M): HA 4.912 4.912 4.810 0.102 RESID 252 (M): CA 52.648 52.648 54.877 -2.229 RESID 252 (M): CB 31.516 31.516 35.561 -4.045 RESID 252 (M): H 8.069 8.069 7.502 0.567 RESID 253 (R): N 123.655 123.655 118.862 4.793 RESID 253 (R): HA 4.161 4.161 4.587 -0.426 RESID 253 (R): CA 55.130 55.130 55.384 -0.254 RESID 253 (R): CB 27.905 27.905 30.608 -2.703 RESID 253 (R): H 8.603 8.603 8.388 0.215 RESID 254 (D): N 118.471 118.471 122.086 -3.615 RESID 254 (D): CB 38.398 38.398 41.488 -3.090 RESID 254 (D): H 8.131 8.131 8.101 0.030 RESID 255 (K): N 124.590 124.590 126.399 -1.809 RESID 255 (K): HA 4.215 4.215 4.626 -0.411 RESID 255 (K): CA 55.313 55.313 53.947 1.366 RESID 255 (K): CB 29.873 29.873 33.398 -3.525 RESID 255 (K): H 8.484 8.484 8.406 0.078 RESID 256 (S): N 116.799 116.799 115.035 1.764 RESID 256 (S): HA 4.335 4.335 4.282 0.053 RESID 256 (S): CA 57.958 57.958 60.689 -2.731 RESID 256 (S): CB 60.238 60.238 63.192 -2.954 RESID 256 (S): H 8.425 8.425 8.845 -0.420 RESID 257 (K): N 123.862 123.862 115.581 8.281 RESID 257 (K): HA 4.135 4.135 4.508 -0.373 RESID 257 (K): CA 55.503 55.503 55.517 -0.014 RESID 257 (K): CB 30.002 30.002 33.314 -3.312 RESID 257 (K): H 7.896 7.896 7.691 0.205 RESID 258 (E): N 121.213 121.213 120.788 0.425 RESID 258 (E): HA 4.039 4.039 4.486 -0.447 RESID 258 (E): CB 27.541 27.541 31.816 -4.275 RESID 258 (E): H 8.088 8.088 7.432 0.656 RESID 259 (S): N 113.805 113.805 119.103 -5.298 RESID 259 (S): HA 4.180 4.180 4.617 -0.437 RESID 259 (S): CA 57.840 57.840 58.136 -0.296 RESID 259 (S): CB 60.505 60.505 64.866 -4.361 RESID 259 (S): H 8.088 8.088 8.998 -0.910 RESID 260 (A): N 122.760 122.760 122.444 0.316 RESID 260 (A): HA 4.139 4.139 3.877 0.262 RESID 260 (A): CA 50.798 50.798 53.272 -2.474 RESID 260 (A): CB 15.881 15.881 16.969 -1.088 RESID 260 (A): H 7.727 7.727 8.405 -0.678 RESID 263 (G): N 112.290 112.290 106.883 5.407 RESID 263 (G): CA 42.713 42.713 44.748 -2.034 RESID 263 (G): H 8.937 8.937 7.796 1.141 RESID 264 (K): N 120.287 120.287 118.287 2.000 RESID 264 (K): HA 4.361 4.361 4.231 0.130 RESID 264 (K): CA 52.901 52.901 56.733 -3.832 RESID 264 (K): H 7.859 7.859 8.270 -0.411 RESID 265 (A): N 125.635 125.635 123.932 1.703 RESID 265 (A): HA 4.207 4.207 4.312 -0.105 RESID 265 (A): CA 50.709 50.709 50.572 0.137 RESID 265 (A): CB 15.840 15.840 21.430 -5.590 RESID 265 (A): H 8.433 8.433 8.084 0.349 RESID 266 (N): N 115.845 115.845 116.974 -1.129 RESID 266 (N): HA 4.576 4.576 3.855 0.721 RESID 266 (N): CA 52.589 52.589 53.644 -1.055 RESID 266 (N): CB 35.424 35.424 37.199 -1.775 RESID 266 (N): H 8.666 8.666 7.984 0.682 RESID 267 (W): N 120.265 120.265 115.374 4.891 RESID 267 (W): HA 4.581 4.581 5.052 -0.471 RESID 267 (W): CA 54.477 54.477 56.567 -2.090 RESID 267 (W): CB 25.853 25.853 29.661 -3.808 RESID 267 (W): H 8.107 8.107 7.268 0.839 RESID 268 (E): N 117.073 117.073 119.802 -2.729 RESID 268 (E): HA 4.100 4.100 4.792 -0.692 RESID 268 (E): H 8.122 8.122 7.922 0.200 RESID 269 (H): N 117.078 117.078 115.463 1.615 RESID 269 (H): HA 4.615 4.615 4.762 -0.147 RESID 269 (H): CA 54.621 54.621 54.931 -0.310 RESID 269 (H): CB 28.133 28.133 28.886 -0.753 RESID 269 (H): H 8.123 8.123 8.431 -0.308 RESID 270 (L): N 119.587 119.587 121.429 -1.842 RESID 270 (L): HA 4.078 4.078 4.127 -0.049 RESID 270 (L): CA 53.396 53.396 56.157 -2.761 RESID 270 (L): H 7.414 7.414 8.255 -0.841 RESID 271 (E): N 116.068 116.068 114.872 1.196 RESID 271 (E): HA 4.426 4.426 4.103 0.323 RESID 271 (E): CA 53.353 53.353 57.367 -4.014 RESID 271 (E): CB 27.355 27.355 29.279 -1.924 RESID 271 (E): H 7.823 7.823 8.573 -0.750 RESID 272 (D): N 121.904 121.904 118.167 3.737 RESID 272 (D): HA 4.954 4.954 4.886 0.068 RESID 272 (D): CA 49.338 49.338 53.420 -4.082 RESID 272 (D): CB 40.693 40.693 42.562 -1.869 RESID 272 (D): H 8.203 8.203 7.968 0.235 RESID 273 (D): N 121.414 121.414 120.215 1.199 RESID 273 (D): HA 4.834 4.834 4.742 0.092 RESID 273 (D): CA 52.365 52.365 54.322 -1.958 RESID 273 (D): CB 39.709 39.709 42.121 -2.413 RESID 273 (D): H 8.676 8.676 8.541 0.135 RESID 274 (L): N 122.979 122.979 119.902 3.077 RESID 274 (L): HA 4.630 4.630 4.430 0.200 RESID 274 (L): CA 54.081 54.081 55.974 -1.893 RESID 274 (L): CB 39.565 39.565 40.873 -1.308 RESID 274 (L): H 8.482 8.482 8.525 -0.043 RESID 275 (H): N 123.752 123.752 120.023 3.729 RESID 275 (H): HA 5.149 5.149 4.806 0.343 RESID 275 (H): CA 52.690 52.690 54.450 -1.760 RESID 275 (H): CB 28.687 28.687 33.167 -4.480 RESID 275 (H): H 9.203 9.203 9.217 -0.014 RESID 276 (V): N 118.465 118.465 118.580 -0.115 RESID 276 (V): HA 4.609 4.609 4.562 0.047 RESID 276 (V): CA 57.835 57.835 61.151 -3.316 RESID 276 (V): H 9.069 9.069 8.877 0.192 RESID 277 (L): N 127.820 127.820 125.681 2.139 RESID 277 (L): HA 5.139 5.139 5.528 -0.389 RESID 277 (L): CB 42.009 42.009 47.081 -5.072 RESID 277 (L): H 9.537 9.537 9.095 0.442 RESID 278 (V): N 124.227 124.227 123.427 0.800 RESID 278 (V): HA 4.855 4.855 4.799 0.056 RESID 278 (V): CA 58.076 58.076 61.321 -3.245 RESID 278 (V): H 8.849 8.849 8.411 0.438 RESID 279 (Q): N 126.897 126.897 127.785 -0.888 RESID 279 (Q): HA 5.404 5.404 5.170 0.234 RESID 279 (Q): CA 51.082 51.082 54.683 -3.601 RESID 279 (Q): CB 30.449 30.449 32.169 -1.720 RESID 279 (Q): H 8.982 8.982 8.820 0.162 RESID 280 (C): N 125.882 125.882 122.724 3.158 RESID 280 (C): HA 4.689 4.689 4.813 -0.124 RESID 280 (C): CB 28.581 28.581 31.083 -2.502 RESID 280 (C): H 8.965 8.965 9.221 -0.256 RESID 281 (E): N 128.541 128.541 125.697 2.844 RESID 281 (E): HA 5.693 5.693 5.168 0.525 RESID 281 (E): CA 51.662 51.662 54.885 -3.223 RESID 281 (E): CB 29.476 29.476 32.891 -3.415 RESID 281 (E): H 8.419 8.419 8.743 -0.324 RESID 282 (D): N 124.692 124.692 122.801 1.891 RESID 282 (D): HA 4.723 4.723 4.954 -0.231 RESID 282 (D): CB 40.341 40.341 44.136 -3.795 RESID 282 (D): H 8.868 8.868 8.093 0.775 RESID 283 (T): N 112.725 112.725 113.307 -0.582 RESID 283 (T): HA 4.723 4.723 4.604 0.119 RESID 283 (T): CB 67.165 67.165 69.555 -2.390 RESID 283 (T): H 10.519 10.519 8.385 2.134 RESID 284 (E): N 122.988 122.988 120.556 2.432 RESID 284 (E): HA 3.999 3.999 3.913 0.086 RESID 284 (E): CA 57.597 57.597 58.987 -1.391 RESID 284 (E): CB 27.567 27.567 29.360 -1.793 RESID 284 (E): H 9.108 9.108 9.061 0.047 RESID 285 (N): N 113.320 113.320 111.821 1.499 RESID 285 (N): HA 4.562 4.562 4.814 -0.252 RESID 285 (N): CA 51.484 51.484 52.574 -1.090 RESID 285 (N): CB 34.389 34.389 38.802 -4.413 RESID 285 (N): H 8.281 8.281 7.970 0.311 RESID 286 (R): N 118.847 118.847 117.951 0.896 RESID 286 (R): HA 4.393 4.393 4.548 -0.155 RESID 286 (R): CA 54.707 54.707 56.893 -2.186 RESID 286 (R): H 7.847 7.847 7.703 0.144 RESID 287 (V): N 118.440 118.440 121.155 -2.715 RESID 287 (V): HA 3.697 3.697 3.697 -0.000 RESID 287 (V): CA 63.027 63.027 64.928 -1.901 RESID 287 (V): CB 28.764 28.764 31.956 -3.192 RESID 287 (V): H 8.353 8.353 8.059 0.294 RESID 288 (H): N 119.101 119.101 118.404 0.697 RESID 288 (H): HA 4.285 4.285 4.340 -0.055 RESID 288 (H): CA 56.820 56.820 59.507 -2.687 RESID 288 (H): CB 25.934 25.934 29.461 -3.527 RESID 288 (H): H 8.090 8.090 8.072 0.018 RESID 289 (I): N 121.103 121.103 120.128 0.975 RESID 289 (I): HA 3.738 3.738 3.763 -0.025 RESID 289 (I): CA 61.959 61.959 65.238 -3.279 RESID 289 (I): CB 35.986 35.986 37.704 -1.718 RESID 289 (I): H 7.320 7.320 8.118 -0.798 RESID 290 (K): N 120.504 120.504 119.161 1.343 RESID 290 (K): HA 4.010 4.010 4.108 -0.098 RESID 290 (K): CA 57.206 57.206 59.310 -2.104 RESID 290 (K): CB 31.015 31.015 32.401 -1.385 RESID 290 (K): H 7.804 7.804 7.587 0.217 RESID 291 (L): N 119.933 119.933 122.260 -2.327 RESID 291 (L): HA 4.102 4.102 4.111 -0.009 RESID 291 (L): CA 55.616 55.616 57.557 -1.941 RESID 291 (L): CB 39.739 39.739 42.179 -2.440 RESID 291 (L): H 8.192 8.192 7.641 0.551 RESID 292 (Q): N 116.950 116.950 117.875 -0.925 RESID 292 (Q): HA 3.929 3.929 4.014 -0.085 RESID 292 (Q): CA 56.535 56.535 58.623 -2.088 RESID 292 (Q): CB 25.256 25.256 28.197 -2.941 RESID 292 (Q): H 8.014 8.014 8.511 -0.497 RESID 293 (A): N 120.597 120.597 121.076 -0.479 RESID 293 (A): HA 4.232 4.232 4.287 -0.055 RESID 293 (A): CA 52.279 52.279 54.499 -2.220 RESID 293 (A): CB 15.245 15.245 18.453 -3.208 RESID 293 (A): H 7.565 7.565 7.587 -0.022 RESID 294 (A): N 121.033 121.033 122.014 -0.981 RESID 294 (A): HA 4.073 4.073 4.047 0.026 RESID 294 (A): CA 53.013 53.013 54.962 -1.949 RESID 294 (A): CB 17.471 17.471 18.889 -1.418 RESID 294 (A): H 7.873 7.873 7.651 0.222 RESID 295 (L): N 118.354 118.354 115.138 3.216 RESID 295 (L): HA 3.811 3.811 4.172 -0.361 RESID 295 (L): CA 55.744 55.744 57.322 -1.578 RESID 295 (L): CB 38.901 38.901 41.007 -2.106 RESID 295 (L): H 8.913 8.913 8.222 0.691 RESID 296 (E): N 116.959 116.959 119.178 -2.219 RESID 296 (E): HA 3.962 3.962 4.033 -0.071 RESID 296 (E): CA 56.782 56.782 59.088 -2.306 RESID 296 (E): CB 26.745 26.745 29.081 -2.336 RESID 296 (E): H 7.982 7.982 7.846 0.136 RESID 297 (Q): N 116.810 116.810 118.209 -1.399 RESID 297 (Q): HA 4.073 4.073 4.178 -0.105 RESID 297 (Q): CA 56.281 56.281 58.089 -1.808 RESID 297 (Q): H 7.362 7.362 7.666 -0.304 RESID 298 (V): N 119.803 119.803 116.619 3.184 RESID 298 (V): HA 3.473 3.473 3.913 -0.440 RESID 298 (V): CA 64.317 64.317 65.688 -1.371 RESID 298 (V): CB 28.926 28.926 31.319 -2.393 RESID 298 (V): H 8.416 8.416 7.498 0.918 RESID 299 (K): N 117.554 117.554 119.314 -1.760 RESID 299 (K): HA 3.733 3.733 4.135 -0.402 RESID 299 (K): CA 58.077 58.077 58.899 -0.822 RESID 299 (K): CB 29.544 29.544 32.106 -2.562 RESID 299 (K): H 8.618 8.618 7.692 0.926 RESID 300 (K): N 116.590 116.590 117.081 -0.491 RESID 300 (K): HA 4.040 4.040 4.234 -0.194 RESID 300 (K): CA 56.469 56.469 57.664 -1.195 RESID 300 (K): CB 29.910 29.910 31.890 -1.980 RESID 300 (K): H 7.196 7.196 7.624 -0.428 RESID 301 (L): N 117.551 117.551 118.196 -0.645 RESID 301 (L): HA 4.257 4.257 4.242 0.015 RESID 301 (L): CA 53.245 53.245 54.801 -1.556 RESID 301 (L): CB 39.570 39.570 42.777 -3.207 RESID 301 (L): H 7.470 7.470 7.512 -0.042 RESID 302 (L): N 116.885 116.885 117.291 -0.406 RESID 302 (L): HA 4.376 4.376 4.473 -0.097 RESID 302 (L): CA 52.181 52.181 55.254 -3.073 RESID 302 (L): H 7.316 7.316 7.042 0.274 RESID 303 (I): N 117.289 117.289 119.359 -2.070 RESID 303 (I): HA 4.313 4.313 4.197 0.116 RESID 303 (I): CA 55.028 55.028 57.804 -2.776 RESID 303 (I): CB 36.552 36.552 38.557 -2.005 RESID 303 (I): H 6.791 6.791 7.335 -0.544 RESID 304 (P): HA 3.586 3.586 4.317 -0.731 RESID 304 (P): CA 60.079 60.079 62.333 -2.254 RESID 304 (P): CB 28.980 28.980 31.869 -2.889 RESID 305 (A): N 126.481 126.481 122.267 4.214 RESID 305 (A): HA 4.576 4.576 4.621 -0.045 RESID 305 (A): CA 47.390 47.390 49.691 -2.301 RESID 305 (A): CB 15.595 15.595 18.043 -2.448 RESID 305 (A): H 7.742 7.742 8.017 -0.275 RESID 306 (P): HA 4.364 4.364 4.356 0.008 RESID 306 (P): CA 60.735 60.735 62.850 -2.115 RESID 306 (P): CB 29.180 29.180 32.493 -3.313 RESID 307 (E): N 124.401 124.401 122.717 1.684 RESID 307 (E): HA 4.052 4.052 4.107 -0.055 RESID 307 (E): CA 55.918 55.918 57.747 -1.829 RESID 307 (E): CB 26.963 26.963 30.125 -3.162 RESID 307 (E): H 8.797 8.797 8.801 -0.004 RESID 308 (G): N 112.042 112.042 113.176 -1.134 RESID 308 (G): CA 42.933 42.933 45.267 -2.334 RESID 308 (G): H 8.135 8.135 8.943 -0.808 RESID 309 (T): N 108.826 108.826 113.446 -4.620 RESID 309 (T): CB 67.931 67.931 69.514 -1.583 RESID 309 (T): H 7.881 7.881 7.742 0.139 RESID 310 (D): N 123.569 123.569 122.451 1.118 RESID 310 (D): HA 4.441 4.441 4.864 -0.423 RESID 310 (D): CB 38.174 38.174 41.191 -3.017 RESID 310 (D): H 8.454 8.454 8.091 0.363 RESID 311 (E): N 126.501 126.501 124.603 1.898 RESID 311 (E): HA 4.140 4.140 4.135 0.005 RESID 311 (E): CA 55.684 55.684 58.411 -2.727 RESID 311 (E): CB 27.055 27.055 29.504 -2.449 RESID 311 (E): H 8.288 8.288 8.869 -0.581 RESID 312 (L): N 119.889 119.889 120.073 -0.184 RESID 312 (L): HA 4.142 4.142 4.202 -0.060 RESID 312 (L): CA 55.352 55.352 56.665 -1.313 RESID 312 (L): CB 38.195 38.195 41.016 -2.821 RESID 312 (L): H 8.069 8.069 8.229 -0.160 RESID 313 (K): N 122.866 122.866 118.943 3.923 RESID 313 (K): HA 4.306 4.306 4.277 0.029 RESID 313 (K): CA 56.044 56.044 58.031 -1.986 RESID 313 (K): H 7.651 7.651 7.693 -0.042 RESID 314 (R): N 118.632 118.632 119.401 -0.769 RESID 314 (R): HA 3.682 3.682 4.055 -0.373 RESID 314 (R): CA 58.003 58.003 59.408 -1.405 RESID 314 (R): CB 27.229 27.229 30.512 -3.283 RESID 314 (R): H 7.833 7.833 7.612 0.221 RESID 315 (K): N 117.264 117.264 118.760 -1.496 RESID 315 (K): HA 3.978 3.978 4.091 -0.113 RESID 315 (K): CB 29.905 29.905 31.860 -1.955 RESID 315 (K): H 7.876 7.876 8.150 -0.274 RESID 316 (Q): N 120.021 120.021 119.174 0.847 RESID 316 (Q): HA 3.968 3.968 4.134 -0.166 RESID 316 (Q): CA 56.546 56.546 58.649 -2.103 RESID 316 (Q): H 8.238 8.238 7.910 0.328 RESID 317 (L): N 116.959 116.959 119.644 -2.685 RESID 317 (L): HA 3.764 3.764 4.180 -0.416 RESID 317 (L): CA 54.973 54.973 56.609 -1.637 RESID 317 (L): H 8.283 8.283 7.421 0.862 RESID 318 (M): N 123.694 123.694 120.378 3.316 RESID 318 (M): HA 3.978 3.978 4.127 -0.148 RESID 318 (M): CB 30.412 30.412 32.029 -1.617 RESID 318 (M): H 8.317 8.317 7.751 0.566 RESID 319 (E): N 120.068 120.068 119.483 0.585 RESID 319 (E): HA 3.782 3.782 4.045 -0.263 RESID 319 (E): CA 57.181 57.181 58.715 -1.534 RESID 319 (E): CB 26.155 26.155 29.675 -3.520 RESID 319 (E): H 8.502 8.502 7.580 0.922 RESID 320 (L): N 118.718 118.718 119.884 -1.166 RESID 320 (L): HA 3.805 3.805 4.091 -0.286 RESID 320 (L): CA 54.995 54.995 57.878 -2.883 RESID 320 (L): CB 40.486 40.486 41.930 -1.444 RESID 320 (L): H 8.579 8.579 7.723 0.856 RESID 321 (A): N 119.375 119.375 120.811 -1.436 RESID 321 (A): HA 4.134 4.134 4.286 -0.152 RESID 321 (A): CA 51.017 51.017 54.784 -3.767 RESID 321 (A): CB 14.921 14.921 18.355 -3.434 RESID 321 (A): H 6.929 6.929 7.513 -0.584 RESID 322 (I): N 120.169 120.169 118.372 1.797 RESID 322 (I): HA 3.640 3.640 3.892 -0.252 RESID 322 (I): CA 62.712 62.712 62.676 0.036 RESID 322 (I): CB 35.126 35.126 37.161 -2.035 RESID 322 (I): H 7.952 7.952 7.165 0.787 RESID 323 (I): N 121.418 121.418 120.302 1.116 RESID 323 (I): HA 3.723 3.723 3.784 -0.061 RESID 323 (I): CA 62.690 62.690 64.518 -1.828 RESID 323 (I): CB 35.749 35.749 38.139 -2.390 RESID 323 (I): H 8.109 8.109 8.063 0.046 RESID 324 (N): N 116.480 116.480 117.387 -0.907 RESID 324 (N): HA 4.727 4.727 4.785 -0.058 RESID 324 (N): CB 36.180 36.180 38.724 -2.544 RESID 324 (N): H 8.458 8.458 7.823 0.635 RESID 325 (G): N 109.407 109.407 106.777 2.630 RESID 325 (G): CA 44.010 44.010 46.231 -2.221 RESID 325 (G): H 7.910 7.910 7.854 0.056 RESID 326 (T): N 110.674 110.674 116.223 -5.549 RESID 326 (T): HA 4.574 4.574 4.472 0.102 RESID 326 (T): CA 57.906 57.906 60.340 -2.434 RESID 326 (T): H 8.757 8.757 7.682 1.075 RESID 327 (Y): N 122.917 122.917 120.163 2.754 RESID 327 (Y): HA 4.263 4.263 4.371 -0.108 RESID 327 (Y): CA 56.562 56.562 57.542 -0.980 RESID 327 (Y): CB 36.024 36.024 38.520 -2.495 RESID 327 (Y): H 7.366 7.366 7.527 -0.161 RESID 328 (R): N 130.680 130.680 122.694 7.986 RESID 328 (R): HA 4.586 4.586 4.527 0.059 RESID 328 (R): CA 49.939 49.939 53.119 -3.180 RESID 328 (R): CB 28.483 28.483 31.790 -3.307 RESID 328 (R): H 9.161 9.161 8.721 0.440 RESID 329 (P): HA 4.229 4.229 4.642 -0.413 RESID 329 (P): CA 60.011 60.011 63.515 -3.504 RESID 329 (P): CB 29.053 29.053 32.148 -3.095 RESID 330 (M): N 122.104 122.104 121.546 0.558 RESID 330 (M): HA 4.407 4.407 4.667 -0.260 RESID 330 (M): CA 52.812 52.812 53.465 -0.653 RESID 330 (M): CB 30.785 30.785 32.205 -1.420 RESID 330 (M): H 8.246 8.246 8.530 -0.284 RESID 331 (K): N 122.697 122.697 121.107 1.590 RESID 331 (K): HA 4.313 4.313 4.499 -0.186 RESID 331 (K): CA 53.539 53.539 56.182 -2.643 RESID 331 (K): CB 30.620 30.620 33.639 -3.019 RESID 331 (K): H 8.243 8.243 7.589 0.654 RESID 332 (S): N 118.967 118.967 117.153 1.814 RESID 332 (S): HA 4.728 4.728 4.235 0.493 RESID 332 (S): CB 60.800 60.800 63.719 -2.919 RESID 332 (S): H 8.342 8.342 8.601 -0.259 RESID 333 (P): HA 4.436 4.436 4.559 -0.123 RESID 333 (P): CA 60.532 60.532 63.122 -2.590 RESID 333 (P): CB 29.365 29.365 32.380 -3.015 RESID 334 (N): N 119.781 119.781 118.879 0.902 RESID 334 (N): HA 4.942 4.942 5.049 -0.107 RESID 334 (N): CA 48.632 48.632 51.234 -2.602 RESID 334 (N): CB 36.141 36.141 38.847 -2.706 RESID 334 (N): H 8.350 8.350 8.341 0.009 RESID 335 (P): HA 4.397 4.397 4.881 -0.484 RESID 335 (P): CA 60.840 60.840 62.877 -2.037 N HA C CA CB H RESID 197 (E): 1.643 0.129 ----- -2.602 -3.055 -0.023 RESID 198 (P): ----- -0.006 ----- -1.248 -2.601 ----- RESID 199 (A): -1.332 0.317 ----- -3.707 -0.977 -1.092 RESID 200 (G): 4.641 ----- ----- -2.942 ----- 0.359 RESID 201 (D): -0.258 -0.297 ----- -0.773 -3.061 0.774 RESID 202 (M): -1.640 -0.298 ----- -1.332 -2.089 0.172 RESID 203 (I): 0.165 -0.066 ----- -1.819 -1.653 -0.102 RESID 204 (S): -1.869 0.101 ----- -3.514 -3.218 -0.221 RESID 205 (I): -0.184 -0.102 ----- -3.181 ----- -0.043 RESID 206 (T): 0.973 0.386 ----- -2.720 -1.500 -0.036 RESID 207 (E): 0.870 -0.065 ----- -1.679 -1.174 0.543 RESID 208 (K): -0.455 0.219 ----- -2.566 -0.260 -0.021 RESID 209 (I): -2.515 -0.031 ----- -3.886 -2.560 -0.054 RESID 210 (Y): -0.716 -0.072 ----- -1.026 -3.899 0.324 RESID 211 (V): -1.332 -0.051 ----- -3.352 -1.829 -0.353 RESID 212 (P): ----- 0.451 ----- -1.831 -4.785 ----- RESID 213 (K): 5.879 -0.118 ----- -2.987 -0.812 0.745 RESID 214 (N): -1.251 -0.212 ----- -2.179 -3.413 0.271 RESID 215 (E): 1.765 -0.259 ----- -1.362 -3.171 -0.366 RESID 216 (Y): -1.975 -0.271 ----- -2.763 -2.070 -0.193 RESID 217 (P): ----- 0.031 ----- ----- -2.262 ----- RESID 218 (D): -0.677 0.221 ----- ----- -1.657 0.317 RESID 219 (Y): 1.441 -0.345 ----- -2.442 -3.478 -0.311 RESID 220 (N): 3.795 -0.145 ----- -2.678 -3.666 0.894 RESID 221 (F): 1.442 -0.490 ----- -1.181 ----- -0.658 RESID 222 (V): -3.045 -0.543 ----- -1.179 -2.067 0.153 RESID 223 (G): -3.489 ----- ----- -3.040 ----- -0.697 RESID 224 (R): -1.724 -0.404 ----- -2.119 ----- -0.708 RESID 225 (I): -2.075 -0.311 ----- -2.470 -2.622 -0.889 RESID 226 (L): -1.847 -0.442 ----- -0.375 -3.872 -0.105 RESID 227 (G): -0.049 ----- ----- -2.431 ----- 0.429 RESID 228 (P): ----- 0.092 ----- -2.995 -3.439 ----- RESID 229 (R): 0.485 0.285 ----- -3.095 ----- 1.998 RESID 230 (G): 1.696 ----- ----- -1.708 ----- -0.006 RESID 231 (M): -4.513 -0.029 ----- ----- -2.475 -0.109 RESID 232 (T): 5.241 0.003 ----- -2.372 -3.311 0.351 RESID 233 (A): 3.763 -0.209 ----- -1.392 -3.134 0.058 RESID 234 (K): -1.756 0.059 ----- ----- ----- 0.888 RESID 235 (Q): 1.734 -0.145 ----- -2.093 -3.018 0.088 RESID 236 (L): 0.965 0.121 ----- -1.700 -2.636 0.322 RESID 237 (E): 3.827 -0.047 ----- -0.895 -2.022 0.719 RESID 238 (Q): 2.402 -0.131 ----- -1.655 -2.598 0.569 RESID 239 (D): -3.215 -0.034 ----- -1.519 -2.833 0.866 RESID 240 (T): -2.039 -0.155 ----- -2.662 -0.407 0.114 RESID 241 (G): -0.554 ----- ----- -2.068 ----- 0.334 RESID 242 (C): -1.600 0.131 ----- -3.212 ----- 0.145 RESID 243 (K): -0.616 0.105 ----- -3.288 -1.764 0.105 RESID 244 (I): -2.837 0.442 ----- ----- -2.347 1.113 RESID 245 (M): -2.425 0.166 ----- 1.570 ----- 0.448 RESID 246 (V): 5.724 -0.241 ----- -0.346 -6.834 2.066 RESID 247 (R): 6.506 -0.195 ----- -2.716 ----- 0.811 RESID 248 (G): ----- ----- ----- -4.623 ----- 1.334 RESID 249 (K): -0.171 -0.010 ----- -1.978 -2.678 0.826 RESID 250 (G): ----- ----- ----- -2.878 ----- 0.971 RESID 251 (S): -2.850 -0.611 ----- -1.862 -2.420 0.343 RESID 252 (M): 0.996 0.102 ----- -2.229 -4.045 0.567 RESID 253 (R): 4.793 -0.426 ----- -0.254 -2.703 0.215 RESID 254 (D): -3.615 ----- ----- ----- -3.090 0.030 RESID 255 (K): -1.809 -0.411 ----- 1.366 -3.525 0.078 RESID 256 (S): 1.764 0.053 ----- -2.731 -2.954 -0.420 RESID 257 (K): 8.281 -0.373 ----- -0.014 -3.312 0.205 RESID 258 (E): 0.425 -0.447 ----- ----- -4.275 0.656 RESID 259 (S): -5.298 -0.437 ----- -0.296 -4.361 -0.910 RESID 260 (A): 0.316 0.262 ----- -2.474 -1.088 -0.678 RESID 263 (G): 5.407 ----- ----- -2.034 ----- 1.141 RESID 264 (K): 2.000 0.130 ----- -3.832 ----- -0.411 RESID 265 (A): 1.703 -0.105 ----- 0.137 -5.590 0.349 RESID 266 (N): -1.129 0.721 ----- -1.055 -1.775 0.682 RESID 267 (W): 4.891 -0.471 ----- -2.090 -3.808 0.839 RESID 268 (E): -2.729 -0.692 ----- ----- ----- 0.200 RESID 269 (H): 1.615 -0.147 ----- -0.310 -0.753 -0.308 RESID 270 (L): -1.842 -0.049 ----- -2.761 ----- -0.841 RESID 271 (E): 1.196 0.323 ----- -4.014 -1.924 -0.750 RESID 272 (D): 3.737 0.068 ----- -4.082 -1.869 0.235 RESID 273 (D): 1.199 0.092 ----- -1.958 -2.413 0.135 RESID 274 (L): 3.077 0.200 ----- -1.893 -1.308 -0.043 RESID 275 (H): 3.729 0.343 ----- -1.760 -4.480 -0.014 RESID 276 (V): -0.115 0.047 ----- -3.316 ----- 0.192 RESID 277 (L): 2.139 -0.389 ----- ----- -5.072 0.442 RESID 278 (V): 0.800 0.056 ----- -3.245 ----- 0.438 RESID 279 (Q): -0.888 0.234 ----- -3.601 -1.720 0.162 RESID 280 (C): 3.158 -0.124 ----- ----- -2.502 -0.256 RESID 281 (E): 2.844 0.525 ----- -3.223 -3.415 -0.324 RESID 282 (D): 1.891 -0.231 ----- ----- -3.795 0.775 RESID 283 (T): -0.582 0.119 ----- ----- -2.390 2.134 RESID 284 (E): 2.432 0.086 ----- -1.391 -1.793 0.047 RESID 285 (N): 1.499 -0.252 ----- -1.090 -4.413 0.311 RESID 286 (R): 0.896 -0.155 ----- -2.186 ----- 0.144 RESID 287 (V): -2.715 -0.000 ----- -1.901 -3.192 0.294 RESID 288 (H): 0.697 -0.055 ----- -2.687 -3.527 0.018 RESID 289 (I): 0.975 -0.025 ----- -3.279 -1.718 -0.798 RESID 290 (K): 1.343 -0.098 ----- -2.104 -1.385 0.217 RESID 291 (L): -2.327 -0.009 ----- -1.941 -2.440 0.551 RESID 292 (Q): -0.925 -0.085 ----- -2.088 -2.941 -0.497 RESID 293 (A): -0.479 -0.055 ----- -2.220 -3.208 -0.022 RESID 294 (A): -0.981 0.026 ----- -1.949 -1.418 0.222 RESID 295 (L): 3.216 -0.361 ----- -1.578 -2.106 0.691 RESID 296 (E): -2.219 -0.071 ----- -2.306 -2.336 0.136 RESID 297 (Q): -1.399 -0.105 ----- -1.808 ----- -0.304 RESID 298 (V): 3.184 -0.440 ----- -1.371 -2.393 0.918 RESID 299 (K): -1.760 -0.402 ----- -0.822 -2.562 0.926 RESID 300 (K): -0.491 -0.194 ----- -1.195 -1.980 -0.428 RESID 301 (L): -0.645 0.015 ----- -1.556 -3.207 -0.042 RESID 302 (L): -0.406 -0.097 ----- -3.073 ----- 0.274 RESID 303 (I): -2.070 0.116 ----- -2.776 -2.005 -0.544 RESID 304 (P): ----- -0.731 ----- -2.254 -2.889 ----- RESID 305 (A): 4.214 -0.045 ----- -2.301 -2.448 -0.275 RESID 306 (P): ----- 0.008 ----- -2.115 -3.313 ----- RESID 307 (E): 1.684 -0.055 ----- -1.829 -3.162 -0.004 RESID 308 (G): -1.134 ----- ----- -2.334 ----- -0.808 RESID 309 (T): -4.620 ----- ----- ----- -1.583 0.139 RESID 310 (D): 1.118 -0.423 ----- ----- -3.017 0.363 RESID 311 (E): 1.898 0.005 ----- -2.727 -2.449 -0.581 RESID 312 (L): -0.184 -0.060 ----- -1.313 -2.821 -0.160 RESID 313 (K): 3.923 0.029 ----- -1.986 ----- -0.042 RESID 314 (R): -0.769 -0.373 ----- -1.405 -3.283 0.221 RESID 315 (K): -1.496 -0.113 ----- ----- -1.955 -0.274 RESID 316 (Q): 0.847 -0.166 ----- -2.103 ----- 0.328 RESID 317 (L): -2.685 -0.416 ----- -1.637 ----- 0.862 RESID 318 (M): 3.316 -0.148 ----- ----- -1.617 0.566 RESID 319 (E): 0.585 -0.263 ----- -1.534 -3.520 0.922 RESID 320 (L): -1.166 -0.286 ----- -2.883 -1.444 0.856 RESID 321 (A): -1.436 -0.152 ----- -3.767 -3.434 -0.584 RESID 322 (I): 1.797 -0.252 ----- 0.036 -2.035 0.787 RESID 323 (I): 1.116 -0.061 ----- -1.828 -2.390 0.046 RESID 324 (N): -0.907 -0.058 ----- ----- -2.544 0.635 RESID 325 (G): 2.630 ----- ----- -2.221 ----- 0.056 RESID 326 (T): -5.549 0.102 ----- -2.434 ----- 1.075 RESID 327 (Y): 2.754 -0.108 ----- -0.980 -2.495 -0.161 RESID 328 (R): 7.986 0.059 ----- -3.180 -3.307 0.440 RESID 329 (P): ----- -0.413 ----- -3.504 -3.095 ----- RESID 330 (M): 0.558 -0.260 ----- -0.653 -1.420 -0.284 RESID 331 (K): 1.590 -0.186 ----- -2.643 -3.019 0.654 RESID 332 (S): 1.814 0.493 ----- ----- -2.919 -0.259 RESID 333 (P): ----- -0.123 ----- -2.590 -3.015 ----- RESID 334 (N): 0.902 -0.107 ----- -2.602 -2.706 0.009 RESID 335 (P): ----- -0.484 ----- -2.037 ----- ----- DATA CS_STAT_INFO N RMS: 2.674 ppm Count: 126 Average Difference: -0.480 +/- 2.641 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 145 Average Difference: 0.043 +/- 0.288 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: 2.346 ppm Count: 120 Average Difference: 2.096 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 2.879 ppm Count: 107 Average Difference: 2.683 +/- 1.051 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 128 Average Difference: -0.192 +/- 0.581 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 196 (P): HA 4.520 4.520 4.518 0.002 RESID 196 (P): CA 59.450 59.450 62.450 -3.000 RESID 196 (P): CB 29.740 29.740 32.403 -2.663 RESID 197 (E): N 120.775 120.775 119.617 1.158 RESID 197 (E): HA 4.403 4.403 4.439 -0.036 RESID 197 (E): CA 52.272 52.272 54.740 -2.469 RESID 197 (E): CB 26.014 26.014 28.947 -2.933 RESID 197 (E): H 8.420 8.420 8.570 -0.150 RESID 198 (P): HA 4.293 4.293 4.331 -0.038 RESID 198 (P): CA 61.523 61.523 63.145 -1.622 RESID 198 (P): CB 29.844 29.844 32.289 -2.445 RESID 199 (A): N 123.905 123.905 123.891 0.014 RESID 199 (A): HA 4.548 4.548 4.433 0.115 RESID 199 (A): CA 49.701 49.701 51.292 -1.591 RESID 199 (A): CB 18.693 18.693 20.444 -1.751 RESID 199 (A): H 7.598 7.598 8.086 -0.488 RESID 200 (G): N 109.462 109.462 109.272 0.190 RESID 200 (G): CA 41.807 41.807 45.004 -3.197 RESID 200 (G): H 8.490 8.490 8.389 0.101 RESID 201 (D): N 119.091 119.091 119.073 0.018 RESID 201 (D): HA 4.594 4.594 4.231 0.363 RESID 201 (D): CA 51.689 51.689 55.405 -3.716 RESID 201 (D): CB 39.128 39.128 41.264 -2.136 RESID 201 (D): H 8.568 8.568 8.177 0.391 RESID 202 (M): N 119.572 119.572 120.261 -0.689 RESID 202 (M): HA 4.245 4.245 4.358 -0.113 RESID 202 (M): CA 53.090 53.090 55.829 -2.739 RESID 202 (M): CB 30.395 30.395 31.851 -1.456 RESID 202 (M): H 8.448 8.448 8.174 0.274 RESID 203 (I): N 123.952 123.952 124.433 -0.481 RESID 203 (I): HA 4.514 4.514 4.545 -0.031 RESID 203 (I): CA 57.199 57.199 59.000 -1.801 RESID 203 (I): CB 38.868 38.868 40.450 -1.582 RESID 203 (I): H 8.761 8.761 8.909 -0.148 RESID 204 (S): N 116.306 116.306 117.432 -1.126 RESID 204 (S): HA 5.443 5.443 5.339 0.104 RESID 204 (S): CA 53.196 53.196 56.596 -3.400 RESID 204 (S): CB 61.597 61.597 64.659 -3.062 RESID 204 (S): H 8.031 8.031 8.228 -0.197 RESID 205 (I): N 126.202 126.202 126.964 -0.762 RESID 205 (I): HA 4.587 4.587 4.673 -0.086 RESID 205 (I): CA 57.379 57.379 60.322 -2.943 RESID 205 (I): H 8.885 8.885 8.721 0.164 RESID 206 (T): N 117.531 117.531 117.540 -0.009 RESID 206 (T): HA 5.401 5.401 5.094 0.307 RESID 206 (T): CA 57.951 57.951 60.474 -2.523 RESID 206 (T): CB 69.033 69.033 70.354 -1.321 RESID 206 (T): H 8.191 8.191 8.189 0.002 RESID 207 (E): N 125.429 125.429 123.786 1.643 RESID 207 (E): HA 4.665 4.665 4.699 -0.034 RESID 207 (E): CA 52.426 52.426 54.460 -2.034 RESID 207 (E): CB 31.341 31.341 33.078 -1.737 RESID 207 (E): H 9.087 9.087 8.273 0.814 RESID 208 (K): N 123.082 123.082 125.895 -2.813 RESID 208 (K): HA 5.125 5.125 4.486 0.639 RESID 208 (K): CA 52.331 52.331 55.446 -3.115 RESID 208 (K): CB 32.992 32.992 32.256 0.736 RESID 208 (K): H 8.512 8.512 8.606 -0.094 RESID 209 (I): N 125.011 125.011 129.489 -4.478 RESID 209 (I): HA 4.402 4.402 4.334 0.068 RESID 209 (I): CA 56.865 56.865 58.946 -2.081 RESID 209 (I): CB 38.232 38.232 37.043 1.189 RESID 209 (I): H 9.013 9.013 8.858 0.155 RESID 210 (Y): N 126.042 126.042 126.895 -0.853 RESID 210 (Y): HA 4.409 4.409 4.339 0.070 RESID 210 (Y): CA 58.038 58.038 59.348 -1.310 RESID 210 (Y): CB 35.578 35.578 39.110 -3.532 RESID 210 (Y): H 9.007 9.007 8.417 0.590 RESID 211 (V): N 122.127 122.127 123.864 -1.737 RESID 211 (V): HA 3.972 3.972 3.979 -0.007 RESID 211 (V): CA 56.961 56.961 60.398 -3.437 RESID 211 (V): CB 30.205 30.205 31.938 -1.733 RESID 211 (V): H 7.831 7.831 8.114 -0.283 RESID 212 (P): HA 5.042 5.042 4.588 0.454 RESID 212 (P): CA 60.929 60.929 62.731 -1.802 RESID 212 (P): CB 25.418 25.418 30.097 -4.679 RESID 213 (K): N 124.972 124.972 118.653 6.319 RESID 213 (K): HA 4.243 4.243 4.393 -0.150 RESID 213 (K): CA 55.431 55.431 58.822 -3.391 RESID 213 (K): CB 30.209 30.209 31.304 -1.095 RESID 213 (K): H 8.568 8.568 7.636 0.932 RESID 214 (N): N 115.132 115.132 116.553 -1.421 RESID 214 (N): HA 4.461 4.461 4.642 -0.181 RESID 214 (N): CA 52.661 52.661 54.647 -1.986 RESID 214 (N): CB 35.061 35.061 38.056 -2.995 RESID 214 (N): H 8.696 8.696 8.467 0.229 RESID 215 (E): N 118.788 118.788 116.512 2.276 RESID 215 (E): HA 3.974 3.974 4.243 -0.269 RESID 215 (E): CA 55.537 55.537 56.812 -1.276 RESID 215 (E): CB 28.048 28.048 31.262 -3.214 RESID 215 (E): H 7.708 7.708 8.016 -0.308 RESID 216 (Y): N 115.941 115.941 119.238 -3.297 RESID 216 (Y): HA 5.075 5.075 5.063 0.012 RESID 216 (Y): CA 52.336 52.336 54.816 -2.480 RESID 216 (Y): CB 36.207 36.207 37.864 -1.657 RESID 216 (Y): H 7.333 7.333 7.587 -0.254 RESID 217 (P): HA 4.723 4.723 4.735 -0.012 RESID 217 (P): CB 29.600 29.600 32.289 -2.689 RESID 218 (D): N 116.369 116.369 116.667 -0.298 RESID 218 (D): HA 4.806 4.806 4.704 0.102 RESID 218 (D): CB 38.614 38.614 41.137 -2.523 RESID 218 (D): H 8.612 8.612 8.324 0.288 RESID 219 (Y): N 122.283 122.283 120.173 2.110 RESID 219 (Y): HA 4.200 4.200 4.534 -0.334 RESID 219 (Y): CA 55.811 55.811 58.174 -2.363 RESID 219 (Y): CB 37.281 37.281 40.303 -3.022 RESID 219 (Y): H 7.482 7.482 7.715 -0.233 RESID 220 (N): N 126.813 126.813 123.774 3.039 RESID 220 (N): HA 4.665 4.665 4.800 -0.135 RESID 220 (N): CA 48.256 48.256 50.919 -2.663 RESID 220 (N): CB 33.860 33.860 37.155 -3.295 RESID 220 (N): H 8.305 8.305 7.565 0.740 RESID 221 (F): N 124.085 124.085 121.995 2.090 RESID 221 (F): HA 4.009 4.009 4.443 -0.434 RESID 221 (F): CA 59.829 59.829 61.440 -1.611 RESID 221 (F): H 8.037 8.037 8.379 -0.342 RESID 222 (V): N 116.566 116.566 119.371 -2.805 RESID 222 (V): HA 3.094 3.094 3.691 -0.597 RESID 222 (V): CA 65.205 65.205 66.350 -1.145 RESID 222 (V): CB 29.151 29.151 30.995 -1.844 RESID 222 (V): H 8.198 8.198 8.238 -0.040 RESID 223 (G): N 102.649 102.649 105.816 -3.167 RESID 223 (G): CA 43.339 43.339 46.556 -3.217 RESID 223 (G): H 7.674 7.674 8.446 -0.772 RESID 224 (R): N 119.227 119.227 120.033 -0.806 RESID 224 (R): HA 4.188 4.188 4.266 -0.078 RESID 224 (R): CA 54.847 54.847 57.003 -2.156 RESID 224 (R): H 6.626 6.626 7.254 -0.628 RESID 225 (I): N 116.401 116.401 118.639 -2.238 RESID 225 (I): HA 3.611 3.611 3.911 -0.300 RESID 225 (I): CA 60.810 60.810 63.182 -2.372 RESID 225 (I): CB 36.034 36.034 38.688 -2.654 RESID 225 (I): H 7.353 7.353 8.305 -0.952 RESID 226 (L): N 113.863 113.863 115.905 -2.042 RESID 226 (L): HA 3.817 3.817 4.252 -0.435 RESID 226 (L): CA 54.884 54.884 55.219 -0.335 RESID 226 (L): CB 38.696 38.696 42.504 -3.808 RESID 226 (L): H 7.466 7.466 7.450 0.016 RESID 227 (G): N 105.825 105.825 105.824 0.001 RESID 227 (G): CA 41.976 41.976 44.355 -2.379 RESID 227 (G): H 7.998 7.998 7.527 0.471 RESID 228 (P): HA 4.587 4.587 4.498 0.089 RESID 228 (P): CA 60.393 60.393 63.391 -2.998 RESID 228 (P): CB 28.263 28.263 31.710 -3.447 RESID 229 (R): N 122.741 122.741 121.355 1.386 RESID 229 (R): HA 4.157 4.157 3.907 0.250 RESID 229 (R): CA 53.711 53.711 56.897 -3.186 RESID 229 (R): H 11.042 11.042 8.956 2.086 RESID 230 (G): N 105.308 105.308 104.228 1.080 RESID 230 (G): CA 43.870 43.870 45.764 -1.894 RESID 230 (G): H 7.963 7.963 8.019 -0.056 RESID 231 (M): N 115.436 115.436 119.755 -4.319 RESID 231 (M): HA 4.060 4.060 4.122 -0.062 RESID 231 (M): CB 30.186 30.186 32.618 -2.432 RESID 231 (M): H 8.273 8.273 8.386 -0.113 RESID 232 (T): N 120.097 120.097 114.774 5.323 RESID 232 (T): HA 4.064 4.064 4.251 -0.187 RESID 232 (T): CA 64.205 64.205 65.920 -1.715 RESID 232 (T): CB 64.934 64.934 68.533 -3.599 RESID 232 (T): H 8.243 8.243 7.892 0.351 RESID 233 (A): N 128.050 128.050 124.939 3.111 RESID 233 (A): HA 3.983 3.983 4.179 -0.196 RESID 233 (A): CA 53.223 53.223 54.637 -1.414 RESID 233 (A): CB 15.405 15.405 18.382 -2.977 RESID 233 (A): H 7.596 7.596 7.558 0.038 RESID 234 (K): N 116.387 116.387 118.238 -1.851 RESID 234 (K): HA 4.178 4.178 4.065 0.113 RESID 234 (K): H 8.600 8.600 8.225 0.375 RESID 235 (Q): N 120.486 120.486 118.957 1.529 RESID 235 (Q): HA 3.995 3.995 4.130 -0.135 RESID 235 (Q): CA 56.028 56.028 58.597 -2.569 RESID 235 (Q): CB 25.560 25.560 28.721 -3.161 RESID 235 (Q): H 8.021 8.021 7.546 0.475 RESID 236 (L): N 121.862 121.862 120.399 1.463 RESID 236 (L): HA 4.255 4.255 4.143 0.112 RESID 236 (L): CA 55.757 55.757 57.678 -1.921 RESID 236 (L): CB 39.622 39.622 41.729 -2.107 RESID 236 (L): H 7.971 7.971 7.548 0.423 RESID 237 (E): N 122.004 122.004 117.494 4.510 RESID 237 (E): HA 4.174 4.174 4.290 -0.116 RESID 237 (E): CA 57.396 57.396 58.374 -0.978 RESID 237 (E): CB 27.425 27.425 29.356 -1.931 RESID 237 (E): H 8.571 8.571 8.113 0.458 RESID 238 (Q): N 120.043 120.043 117.786 2.257 RESID 238 (Q): HA 4.060 4.060 4.230 -0.170 RESID 238 (Q): CA 56.174 56.174 57.715 -1.541 RESID 238 (Q): CB 25.974 25.974 28.375 -2.401 RESID 238 (Q): H 8.168 8.168 7.656 0.512 RESID 239 (D): N 118.520 118.520 121.010 -2.490 RESID 239 (D): HA 4.489 4.489 4.571 -0.082 RESID 239 (D): CA 54.491 54.491 55.666 -1.175 RESID 239 (D): CB 38.590 38.590 41.473 -2.883 RESID 239 (D): H 8.830 8.830 7.930 0.900 RESID 240 (T): N 105.737 105.737 108.680 -2.943 RESID 240 (T): HA 4.462 4.462 4.561 -0.099 RESID 240 (T): CA 59.548 59.548 62.311 -2.763 RESID 240 (T): CB 70.045 70.045 70.141 -0.096 RESID 240 (T): H 7.927 7.927 7.924 0.003 RESID 241 (G): N 111.220 111.220 111.179 0.041 RESID 241 (G): CA 43.996 43.996 45.967 -1.971 RESID 241 (G): H 8.273 8.273 7.981 0.292 RESID 242 (C): N 117.075 117.075 118.350 -1.275 RESID 242 (C): HA 4.975 4.975 4.761 0.214 RESID 242 (C): CA 55.698 55.698 58.894 -3.196 RESID 242 (C): H 7.609 7.609 7.395 0.214 RESID 243 (K): N 120.980 120.980 121.252 -0.272 RESID 243 (K): HA 4.628 4.628 4.537 0.091 RESID 243 (K): CA 52.337 52.337 55.629 -3.292 RESID 243 (K): CB 32.166 32.166 33.788 -1.621 RESID 243 (K): H 8.800 8.800 8.766 0.034 RESID 244 (I): N 124.101 124.101 127.030 -2.929 RESID 244 (I): HA 4.893 4.893 4.820 0.073 RESID 244 (I): CB 37.021 37.021 39.715 -2.694 RESID 244 (I): H 9.368 9.368 8.391 0.977 RESID 245 (M): N 124.778 124.778 126.450 -1.672 RESID 245 (M): HA 4.895 4.895 4.830 0.065 RESID 245 (M): CA 56.592 56.592 55.056 1.536 RESID 245 (M): H 8.938 8.938 8.518 0.420 RESID 246 (V): N 128.323 128.323 120.487 7.836 RESID 246 (V): HA 4.519 4.519 4.632 -0.113 RESID 246 (V): CA 60.826 60.826 60.968 -0.142 RESID 246 (V): CB 27.942 27.942 34.787 -6.845 RESID 246 (V): H 10.519 10.519 8.408 2.111 RESID 247 (R): N 131.251 131.251 125.935 5.316 RESID 247 (R): HA 4.564 4.564 4.779 -0.215 RESID 247 (R): CA 50.885 50.885 54.884 -3.999 RESID 247 (R): H 8.823 8.823 8.230 0.593 RESID 248 (G): CA 40.579 40.579 44.333 -3.754 RESID 248 (G): H 9.651 9.651 8.790 0.861 RESID 249 (K): N 121.902 121.902 121.047 0.855 RESID 249 (K): HA 4.175 4.175 4.228 -0.053 RESID 249 (K): CA 56.147 56.147 56.941 -0.795 RESID 249 (K): CB 30.081 30.081 31.326 -1.245 RESID 249 (K): H 9.021 9.021 8.879 0.142 RESID 250 (G): CA 42.573 42.573 45.308 -2.735 RESID 250 (G): H 9.642 9.642 7.890 1.752 RESID 251 (S): N 114.341 114.341 116.698 -2.357 RESID 251 (S): HA 4.010 4.010 4.333 -0.323 RESID 251 (S): CA 57.346 57.346 60.059 -2.713 RESID 251 (S): CB 60.867 60.867 63.559 -2.692 RESID 251 (S): H 8.394 8.394 7.912 0.482 RESID 252 (M): N 120.894 120.894 119.626 1.268 RESID 252 (M): HA 4.912 4.912 4.530 0.382 RESID 252 (M): CA 52.648 52.648 56.366 -3.718 RESID 252 (M): CB 31.516 31.516 32.650 -1.134 RESID 252 (M): H 8.069 8.069 7.782 0.287 RESID 253 (R): N 123.655 123.655 122.277 1.378 RESID 253 (R): HA 4.161 4.161 4.523 -0.362 RESID 253 (R): CA 55.130 55.130 56.227 -1.097 RESID 253 (R): CB 27.905 27.905 31.536 -3.631 RESID 253 (R): H 8.603 8.603 8.727 -0.124 RESID 254 (D): N 118.471 118.471 119.165 -0.694 RESID 254 (D): CB 38.398 38.398 41.834 -3.436 RESID 254 (D): H 8.131 8.131 8.281 -0.150 RESID 255 (K): N 124.590 124.590 119.866 4.724 RESID 255 (K): HA 4.215 4.215 4.656 -0.441 RESID 255 (K): CA 55.313 55.313 55.716 -0.403 RESID 255 (K): CB 29.873 29.873 35.183 -5.310 RESID 255 (K): H 8.484 8.484 7.824 0.660 RESID 256 (S): N 116.799 116.799 115.902 0.897 RESID 256 (S): HA 4.335 4.335 4.663 -0.328 RESID 256 (S): CA 57.958 57.958 57.895 0.063 RESID 256 (S): CB 60.238 60.238 64.143 -3.905 RESID 256 (S): H 8.425 8.425 8.490 -0.065 RESID 257 (K): N 123.862 123.862 118.322 5.540 RESID 257 (K): HA 4.135 4.135 3.468 0.667 RESID 257 (K): CA 55.503 55.503 57.214 -1.711 RESID 257 (K): CB 30.002 30.002 30.757 -0.755 RESID 257 (K): H 7.896 7.896 8.422 -0.526 RESID 258 (E): N 121.213 121.213 120.163 1.050 RESID 258 (E): HA 4.039 4.039 4.277 -0.238 RESID 258 (E): CB 27.541 27.541 30.336 -2.795 RESID 258 (E): H 8.088 8.088 7.933 0.155 RESID 259 (S): N 113.805 113.805 116.704 -2.899 RESID 259 (S): HA 4.180 4.180 4.159 0.021 RESID 259 (S): CA 57.840 57.840 58.649 -0.809 RESID 259 (S): CB 60.505 60.505 62.463 -1.958 RESID 259 (S): H 8.088 8.088 8.778 -0.690 RESID 260 (A): N 122.760 122.760 121.209 1.551 RESID 260 (A): HA 4.139 4.139 4.568 -0.429 RESID 260 (A): CA 50.798 50.798 51.312 -0.514 RESID 260 (A): CB 15.881 15.881 20.996 -5.115 RESID 260 (A): H 7.727 7.727 7.400 0.327 RESID 263 (G): N 112.290 112.290 107.410 4.880 RESID 263 (G): CA 42.713 42.713 45.206 -2.493 RESID 263 (G): H 8.937 8.937 8.220 0.717 RESID 264 (K): N 120.287 120.287 120.551 -0.264 RESID 264 (K): HA 4.361 4.361 4.304 0.057 RESID 264 (K): CA 52.901 52.901 55.296 -2.395 RESID 264 (K): H 7.859 7.859 8.533 -0.674 RESID 265 (A): N 125.635 125.635 124.576 1.059 RESID 265 (A): HA 4.207 4.207 4.782 -0.575 RESID 265 (A): CA 50.709 50.709 50.951 -0.242 RESID 265 (A): CB 15.840 15.840 21.212 -5.372 RESID 265 (A): H 8.433 8.433 8.176 0.257 RESID 266 (N): N 115.845 115.845 116.977 -1.132 RESID 266 (N): HA 4.576 4.576 4.537 0.039 RESID 266 (N): CA 52.589 52.589 55.527 -2.938 RESID 266 (N): CB 35.424 35.424 38.167 -2.743 RESID 266 (N): H 8.666 8.666 8.698 -0.032 RESID 267 (W): N 120.265 120.265 113.001 7.264 RESID 267 (W): HA 4.581 4.581 5.086 -0.505 RESID 267 (W): CA 54.477 54.477 53.118 1.359 RESID 267 (W): CB 25.853 25.853 28.133 -2.280 RESID 267 (W): H 8.107 8.107 7.464 0.643 RESID 268 (E): N 117.073 117.073 120.169 -3.096 RESID 268 (E): HA 4.100 4.100 4.458 -0.358 RESID 268 (E): H 8.122 8.122 8.039 0.083 RESID 269 (H): N 117.078 117.078 117.747 -0.669 RESID 269 (H): HA 4.615 4.615 4.782 -0.167 RESID 269 (H): CA 54.621 54.621 54.781 -0.160 RESID 269 (H): CB 28.133 28.133 29.485 -1.352 RESID 269 (H): H 8.123 8.123 7.842 0.281 RESID 270 (L): N 119.587 119.587 119.344 0.243 RESID 270 (L): HA 4.078 4.078 4.343 -0.265 RESID 270 (L): CA 53.396 53.396 55.858 -2.462 RESID 270 (L): H 7.414 7.414 8.032 -0.618 RESID 271 (E): N 116.068 116.068 115.133 0.935 RESID 271 (E): HA 4.426 4.426 4.447 -0.021 RESID 271 (E): CA 53.353 53.353 55.205 -1.852 RESID 271 (E): CB 27.355 27.355 30.686 -3.331 RESID 271 (E): H 7.823 7.823 7.472 0.351 RESID 272 (D): N 121.904 121.904 120.758 1.146 RESID 272 (D): HA 4.954 4.954 4.872 0.082 RESID 272 (D): CA 49.338 49.338 53.255 -3.917 RESID 272 (D): CB 40.693 40.693 44.092 -3.399 RESID 272 (D): H 8.203 8.203 7.745 0.458 RESID 273 (D): N 121.414 121.414 122.782 -1.368 RESID 273 (D): HA 4.834 4.834 4.665 0.169 RESID 273 (D): CA 52.365 52.365 54.168 -1.803 RESID 273 (D): CB 39.709 39.709 41.502 -1.793 RESID 273 (D): H 8.676 8.676 8.649 0.027 RESID 274 (L): N 122.979 122.979 122.547 0.432 RESID 274 (L): HA 4.630 4.630 4.498 0.132 RESID 274 (L): CA 54.081 54.081 56.622 -2.541 RESID 274 (L): CB 39.565 39.565 40.542 -0.977 RESID 274 (L): H 8.482 8.482 8.755 -0.273 RESID 275 (H): N 123.752 123.752 121.184 2.568 RESID 275 (H): HA 5.149 5.149 4.860 0.289 RESID 275 (H): CA 52.690 52.690 54.494 -1.804 RESID 275 (H): CB 28.687 28.687 33.307 -4.620 RESID 275 (H): H 9.203 9.203 9.172 0.031 RESID 276 (V): N 118.465 118.465 118.233 0.232 RESID 276 (V): HA 4.609 4.609 4.486 0.123 RESID 276 (V): CA 57.835 57.835 60.888 -3.053 RESID 276 (V): H 9.069 9.069 8.507 0.562 RESID 277 (L): N 127.820 127.820 125.558 2.262 RESID 277 (L): HA 5.139 5.139 5.450 -0.311 RESID 277 (L): CB 42.009 42.009 46.961 -4.952 RESID 277 (L): H 9.537 9.537 8.859 0.678 RESID 278 (V): N 124.227 124.227 123.945 0.282 RESID 278 (V): HA 4.855 4.855 4.739 0.116 RESID 278 (V): CA 58.076 58.076 61.354 -3.278 RESID 278 (V): H 8.849 8.849 8.121 0.728 RESID 279 (Q): N 126.897 126.897 127.965 -1.068 RESID 279 (Q): HA 5.404 5.404 5.249 0.155 RESID 279 (Q): CA 51.082 51.082 54.424 -3.342 RESID 279 (Q): CB 30.449 30.449 31.966 -1.517 RESID 279 (Q): H 8.982 8.982 8.825 0.157 RESID 280 (C): N 125.882 125.882 120.324 5.558 RESID 280 (C): HA 4.689 4.689 5.001 -0.312 RESID 280 (C): CB 28.581 28.581 31.093 -2.512 RESID 280 (C): H 8.965 8.965 9.141 -0.176 RESID 281 (E): N 128.541 128.541 120.230 8.311 RESID 281 (E): HA 5.693 5.693 5.086 0.607 RESID 281 (E): CA 51.662 51.662 55.060 -3.398 RESID 281 (E): CB 29.476 29.476 33.011 -3.535 RESID 281 (E): H 8.419 8.419 8.626 -0.207 RESID 282 (D): N 124.692 124.692 121.392 3.300 RESID 282 (D): HA 4.723 4.723 4.894 -0.171 RESID 282 (D): CB 40.341 40.341 43.996 -3.655 RESID 282 (D): H 8.868 8.868 8.085 0.783 RESID 283 (T): N 112.725 112.725 113.472 -0.747 RESID 283 (T): HA 4.723 4.723 4.579 0.144 RESID 283 (T): CB 67.165 67.165 69.637 -2.472 RESID 283 (T): H 10.519 10.519 8.411 2.108 RESID 284 (E): N 122.988 122.988 120.761 2.227 RESID 284 (E): HA 3.999 3.999 3.886 0.113 RESID 284 (E): CA 57.597 57.597 59.170 -1.573 RESID 284 (E): CB 27.567 27.567 29.304 -1.737 RESID 284 (E): H 9.108 9.108 9.063 0.045 RESID 285 (N): N 113.320 113.320 111.470 1.850 RESID 285 (N): HA 4.562 4.562 4.798 -0.236 RESID 285 (N): CA 51.484 51.484 53.101 -1.617 RESID 285 (N): CB 34.389 34.389 38.433 -4.044 RESID 285 (N): H 8.281 8.281 7.829 0.452 RESID 286 (R): N 118.847 118.847 119.114 -0.267 RESID 286 (R): HA 4.393 4.393 4.509 -0.116 RESID 286 (R): CA 54.707 54.707 56.773 -2.066 RESID 286 (R): H 7.847 7.847 7.845 0.002 RESID 287 (V): N 118.440 118.440 120.506 -2.066 RESID 287 (V): HA 3.697 3.697 3.609 0.088 RESID 287 (V): CA 63.027 63.027 65.064 -2.037 RESID 287 (V): CB 28.764 28.764 31.982 -3.218 RESID 287 (V): H 8.353 8.353 8.278 0.075 RESID 288 (H): N 119.101 119.101 118.188 0.913 RESID 288 (H): HA 4.285 4.285 4.343 -0.058 RESID 288 (H): CA 56.820 56.820 59.253 -2.433 RESID 288 (H): CB 25.934 25.934 29.560 -3.626 RESID 288 (H): H 8.090 8.090 8.032 0.058 RESID 289 (I): N 121.103 121.103 120.356 0.747 RESID 289 (I): HA 3.738 3.738 3.745 -0.007 RESID 289 (I): CA 61.959 61.959 65.302 -3.343 RESID 289 (I): CB 35.986 35.986 37.660 -1.674 RESID 289 (I): H 7.320 7.320 8.009 -0.689 RESID 290 (K): N 120.504 120.504 118.761 1.743 RESID 290 (K): HA 4.010 4.010 4.069 -0.059 RESID 290 (K): CA 57.206 57.206 59.370 -2.164 RESID 290 (K): CB 31.015 31.015 32.382 -1.367 RESID 290 (K): H 7.804 7.804 7.533 0.271 RESID 291 (L): N 119.933 119.933 122.505 -2.572 RESID 291 (L): HA 4.102 4.102 4.088 0.014 RESID 291 (L): CA 55.616 55.616 57.835 -2.219 RESID 291 (L): CB 39.739 39.739 41.852 -2.113 RESID 291 (L): H 8.192 8.192 7.591 0.601 RESID 292 (Q): N 116.950 116.950 117.546 -0.596 RESID 292 (Q): HA 3.929 3.929 4.036 -0.107 RESID 292 (Q): CA 56.535 56.535 58.559 -2.024 RESID 292 (Q): CB 25.256 25.256 28.256 -3.001 RESID 292 (Q): H 8.014 8.014 8.550 -0.536 RESID 293 (A): N 120.597 120.597 121.292 -0.695 RESID 293 (A): HA 4.232 4.232 4.305 -0.073 RESID 293 (A): CA 52.279 52.279 54.457 -2.178 RESID 293 (A): CB 15.245 15.245 18.502 -3.257 RESID 293 (A): H 7.565 7.565 7.644 -0.079 RESID 294 (A): N 121.033 121.033 122.069 -1.036 RESID 294 (A): HA 4.073 4.073 4.056 0.017 RESID 294 (A): CA 53.013 53.013 54.974 -1.961 RESID 294 (A): CB 17.471 17.471 18.891 -1.420 RESID 294 (A): H 7.873 7.873 7.781 0.092 RESID 295 (L): N 118.354 118.354 116.359 1.995 RESID 295 (L): HA 3.811 3.811 4.122 -0.311 RESID 295 (L): CA 55.744 55.744 57.443 -1.699 RESID 295 (L): CB 38.901 38.901 40.988 -2.087 RESID 295 (L): H 8.913 8.913 8.040 0.873 RESID 296 (E): N 116.959 116.959 119.636 -2.677 RESID 296 (E): HA 3.962 3.962 4.049 -0.087 RESID 296 (E): CA 56.782 56.782 59.108 -2.325 RESID 296 (E): CB 26.745 26.745 29.376 -2.631 RESID 296 (E): H 7.982 7.982 7.879 0.103 RESID 297 (Q): N 116.810 116.810 117.924 -1.114 RESID 297 (Q): HA 4.073 4.073 4.168 -0.095 RESID 297 (Q): CA 56.281 56.281 57.941 -1.660 RESID 297 (Q): H 7.362 7.362 7.756 -0.394 RESID 298 (V): N 119.803 119.803 116.224 3.579 RESID 298 (V): HA 3.473 3.473 3.904 -0.431 RESID 298 (V): CA 64.317 64.317 65.672 -1.355 RESID 298 (V): CB 28.926 28.926 31.005 -2.079 RESID 298 (V): H 8.416 8.416 7.576 0.840 RESID 299 (K): N 117.554 117.554 118.314 -0.760 RESID 299 (K): HA 3.733 3.733 4.138 -0.405 RESID 299 (K): CA 58.077 58.077 58.770 -0.693 RESID 299 (K): CB 29.544 29.544 31.961 -2.417 RESID 299 (K): H 8.618 8.618 7.528 1.090 RESID 300 (K): N 116.590 116.590 116.855 -0.265 RESID 300 (K): HA 4.040 4.040 4.177 -0.137 RESID 300 (K): CA 56.469 56.469 57.335 -0.866 RESID 300 (K): CB 29.910 29.910 32.500 -2.590 RESID 300 (K): H 7.196 7.196 7.625 -0.429 RESID 301 (L): N 117.551 117.551 117.579 -0.028 RESID 301 (L): HA 4.257 4.257 4.255 0.002 RESID 301 (L): CA 53.245 53.245 55.079 -1.834 RESID 301 (L): CB 39.570 39.570 42.501 -2.931 RESID 301 (L): H 7.470 7.470 7.762 -0.292 RESID 302 (L): N 116.885 116.885 117.331 -0.446 RESID 302 (L): HA 4.376 4.376 4.503 -0.127 RESID 302 (L): CA 52.181 52.181 55.327 -3.146 RESID 302 (L): H 7.316 7.316 7.310 0.006 RESID 303 (I): N 117.289 117.289 119.408 -2.119 RESID 303 (I): HA 4.313 4.313 4.211 0.102 RESID 303 (I): CA 55.028 55.028 57.687 -2.659 RESID 303 (I): CB 36.552 36.552 38.404 -1.852 RESID 303 (I): H 6.791 6.791 7.329 -0.538 RESID 304 (P): HA 3.586 3.586 4.319 -0.733 RESID 304 (P): CA 60.079 60.079 62.266 -2.187 RESID 304 (P): CB 28.980 28.980 31.739 -2.759 RESID 305 (A): N 126.481 126.481 122.034 4.447 RESID 305 (A): HA 4.576 4.576 4.611 -0.035 RESID 305 (A): CA 47.390 47.390 49.581 -2.191 RESID 305 (A): CB 15.595 15.595 18.815 -3.220 RESID 305 (A): H 7.742 7.742 8.025 -0.283 RESID 306 (P): HA 4.364 4.364 4.468 -0.104 RESID 306 (P): CA 60.735 60.735 62.644 -1.909 RESID 306 (P): CB 29.180 29.180 32.240 -3.060 RESID 307 (E): N 124.401 124.401 120.945 3.456 RESID 307 (E): HA 4.052 4.052 4.094 -0.042 RESID 307 (E): CA 55.918 55.918 58.188 -2.270 RESID 307 (E): CB 26.963 26.963 29.558 -2.595 RESID 307 (E): H 8.797 8.797 8.744 0.053 RESID 308 (G): N 112.042 112.042 111.202 0.840 RESID 308 (G): CA 42.933 42.933 45.839 -2.906 RESID 308 (G): H 8.135 8.135 8.798 -0.663 RESID 309 (T): N 108.826 108.826 113.816 -4.990 RESID 309 (T): CB 67.931 67.931 70.028 -2.097 RESID 309 (T): H 7.881 7.881 7.566 0.315 RESID 310 (D): N 123.569 123.569 123.752 -0.183 RESID 310 (D): HA 4.441 4.441 4.828 -0.387 RESID 310 (D): CB 38.174 38.174 40.641 -2.467 RESID 310 (D): H 8.454 8.454 8.036 0.418 RESID 311 (E): N 126.501 126.501 123.747 2.754 RESID 311 (E): HA 4.140 4.140 4.104 0.036 RESID 311 (E): CA 55.684 55.684 58.584 -2.900 RESID 311 (E): CB 27.055 27.055 29.235 -2.180 RESID 311 (E): H 8.288 8.288 8.364 -0.076 RESID 312 (L): N 119.889 119.889 119.194 0.695 RESID 312 (L): HA 4.142 4.142 4.098 0.044 RESID 312 (L): CA 55.352 55.352 56.931 -1.579 RESID 312 (L): CB 38.195 38.195 41.991 -3.796 RESID 312 (L): H 8.069 8.069 7.778 0.291 RESID 313 (K): N 122.866 122.866 114.289 8.577 RESID 313 (K): HA 4.306 4.306 4.360 -0.054 RESID 313 (K): CA 56.044 56.044 57.213 -1.169 RESID 313 (K): H 7.651 7.651 7.688 -0.037 RESID 314 (R): N 118.632 118.632 121.132 -2.500 RESID 314 (R): HA 3.682 3.682 4.122 -0.440 RESID 314 (R): CA 58.003 58.003 59.145 -1.142 RESID 314 (R): CB 27.229 27.229 30.403 -3.174 RESID 314 (R): H 7.833 7.833 7.710 0.123 RESID 315 (K): N 117.264 117.264 118.027 -0.763 RESID 315 (K): HA 3.978 3.978 4.232 -0.254 RESID 315 (K): CB 29.905 29.905 32.118 -2.213 RESID 315 (K): H 7.876 7.876 7.914 -0.038 RESID 316 (Q): N 120.021 120.021 117.887 2.134 RESID 316 (Q): HA 3.968 3.968 4.343 -0.375 RESID 316 (Q): CA 56.546 56.546 57.639 -1.093 RESID 316 (Q): H 8.238 8.238 7.877 0.361 RESID 317 (L): N 116.959 116.959 120.170 -3.211 RESID 317 (L): HA 3.764 3.764 4.113 -0.349 RESID 317 (L): CA 54.973 54.973 57.211 -2.238 RESID 317 (L): H 8.283 8.283 7.775 0.508 RESID 318 (M): N 123.694 123.694 116.969 6.725 RESID 318 (M): HA 3.978 3.978 4.237 -0.259 RESID 318 (M): CB 30.412 30.412 32.275 -1.863 RESID 318 (M): H 8.317 8.317 7.635 0.682 RESID 319 (E): N 120.068 120.068 120.266 -0.198 RESID 319 (E): HA 3.782 3.782 4.123 -0.341 RESID 319 (E): CA 57.181 57.181 58.542 -1.361 RESID 319 (E): CB 26.155 26.155 28.985 -2.830 RESID 319 (E): H 8.502 8.502 7.553 0.949 RESID 320 (L): N 118.718 118.718 119.875 -1.157 RESID 320 (L): HA 3.805 3.805 4.110 -0.305 RESID 320 (L): CA 54.995 54.995 57.892 -2.897 RESID 320 (L): CB 40.486 40.486 41.824 -1.338 RESID 320 (L): H 8.579 8.579 7.782 0.797 RESID 321 (A): N 119.375 119.375 119.869 -0.494 RESID 321 (A): HA 4.134 4.134 4.315 -0.181 RESID 321 (A): CA 51.017 51.017 54.635 -3.618 RESID 321 (A): CB 14.921 14.921 18.324 -3.403 RESID 321 (A): H 6.929 6.929 7.335 -0.406 RESID 322 (I): N 120.169 120.169 118.146 2.023 RESID 322 (I): HA 3.640 3.640 3.931 -0.291 RESID 322 (I): CA 62.712 62.712 62.558 0.154 RESID 322 (I): CB 35.126 35.126 37.113 -1.987 RESID 322 (I): H 7.952 7.952 7.246 0.706 RESID 323 (I): N 121.418 121.418 119.969 1.449 RESID 323 (I): HA 3.723 3.723 3.810 -0.087 RESID 323 (I): CA 62.690 62.690 64.069 -1.379 RESID 323 (I): CB 35.749 35.749 38.362 -2.613 RESID 323 (I): H 8.109 8.109 7.713 0.396 RESID 324 (N): N 116.480 116.480 116.986 -0.506 RESID 324 (N): HA 4.727 4.727 4.791 -0.064 RESID 324 (N): CB 36.180 36.180 38.817 -2.637 RESID 324 (N): H 8.458 8.458 7.956 0.502 RESID 325 (G): N 109.407 109.407 107.043 2.364 RESID 325 (G): CA 44.010 44.010 46.195 -2.185 RESID 325 (G): H 7.910 7.910 7.807 0.103 RESID 326 (T): N 110.674 110.674 115.169 -4.495 RESID 326 (T): HA 4.574 4.574 4.342 0.232 RESID 326 (T): CA 57.906 57.906 60.483 -2.577 RESID 326 (T): H 8.757 8.757 7.915 0.842 RESID 327 (Y): N 122.917 122.917 121.715 1.202 RESID 327 (Y): HA 4.263 4.263 4.387 -0.124 RESID 327 (Y): CA 56.562 56.562 57.504 -0.942 RESID 327 (Y): CB 36.024 36.024 38.706 -2.682 RESID 327 (Y): H 7.366 7.366 7.641 -0.275 RESID 328 (R): N 130.680 130.680 121.164 9.516 RESID 328 (R): HA 4.586 4.586 4.713 -0.127 RESID 328 (R): CA 49.939 49.939 52.936 -2.997 RESID 328 (R): CB 28.483 28.483 31.475 -2.992 RESID 328 (R): H 9.161 9.161 8.757 0.404 RESID 329 (P): HA 4.229 4.229 4.574 -0.345 RESID 329 (P): CA 60.011 60.011 63.061 -3.050 RESID 329 (P): CB 29.053 29.053 31.939 -2.886 RESID 330 (M): N 122.104 122.104 123.676 -1.572 RESID 330 (M): HA 4.407 4.407 4.564 -0.157 RESID 330 (M): CA 52.812 52.812 54.934 -2.122 RESID 330 (M): CB 30.785 30.785 32.630 -1.845 RESID 330 (M): H 8.246 8.246 8.490 -0.244 RESID 331 (K): N 122.697 122.697 125.338 -2.641 RESID 331 (K): HA 4.313 4.313 4.737 -0.424 RESID 331 (K): CA 53.539 53.539 56.097 -2.558 RESID 331 (K): CB 30.620 30.620 34.545 -3.925 RESID 331 (K): H 8.243 8.243 8.696 -0.453 RESID 332 (S): N 118.967 118.967 118.737 0.230 RESID 332 (S): HA 4.728 4.728 5.062 -0.334 RESID 332 (S): CB 60.800 60.800 65.128 -4.328 RESID 332 (S): H 8.342 8.342 8.579 -0.237 RESID 333 (P): HA 4.436 4.436 4.664 -0.228 RESID 333 (P): CA 60.532 60.532 62.701 -2.169 RESID 333 (P): CB 29.365 29.365 32.323 -2.958 RESID 334 (N): N 119.781 119.781 118.651 1.130 RESID 334 (N): HA 4.942 4.942 4.860 0.082 RESID 334 (N): CA 48.632 48.632 51.787 -3.155 RESID 334 (N): CB 36.141 36.141 38.192 -2.051 RESID 334 (N): H 8.350 8.350 8.614 -0.264 RESID 335 (P): HA 4.397 4.397 5.079 -0.682 RESID 335 (P): CA 60.840 60.840 62.718 -1.878 N HA C CA CB H RESID 197 (E): 1.158 -0.036 ----- -2.469 -2.933 -0.150 RESID 198 (P): ----- -0.038 ----- -1.622 -2.445 ----- RESID 199 (A): 0.014 0.115 ----- -1.591 -1.751 -0.488 RESID 200 (G): 0.190 ----- ----- -3.197 ----- 0.101 RESID 201 (D): 0.018 0.363 ----- -3.716 -2.136 0.391 RESID 202 (M): -0.689 -0.113 ----- -2.739 -1.456 0.274 RESID 203 (I): -0.481 -0.031 ----- -1.801 -1.582 -0.148 RESID 204 (S): -1.126 0.104 ----- -3.400 -3.062 -0.197 RESID 205 (I): -0.762 -0.086 ----- -2.943 ----- 0.164 RESID 206 (T): -0.009 0.307 ----- -2.523 -1.321 0.002 RESID 207 (E): 1.643 -0.034 ----- -2.034 -1.737 0.814 RESID 208 (K): -2.813 0.639 ----- -3.115 0.736 -0.094 RESID 209 (I): -4.478 0.068 ----- -2.081 1.189 0.155 RESID 210 (Y): -0.853 0.070 ----- -1.310 -3.532 0.590 RESID 211 (V): -1.737 -0.007 ----- -3.437 -1.733 -0.283 RESID 212 (P): ----- 0.454 ----- -1.802 -4.679 ----- RESID 213 (K): 6.319 -0.150 ----- -3.391 -1.095 0.932 RESID 214 (N): -1.421 -0.181 ----- -1.986 -2.995 0.229 RESID 215 (E): 2.276 -0.269 ----- -1.276 -3.214 -0.308 RESID 216 (Y): -3.297 0.012 ----- -2.480 -1.657 -0.254 RESID 217 (P): ----- -0.012 ----- ----- -2.689 ----- RESID 218 (D): -0.298 0.102 ----- ----- -2.523 0.288 RESID 219 (Y): 2.110 -0.334 ----- -2.363 -3.022 -0.233 RESID 220 (N): 3.039 -0.135 ----- -2.663 -3.295 0.740 RESID 221 (F): 2.090 -0.434 ----- -1.611 ----- -0.342 RESID 222 (V): -2.805 -0.597 ----- -1.145 -1.844 -0.040 RESID 223 (G): -3.167 ----- ----- -3.217 ----- -0.772 RESID 224 (R): -0.806 -0.078 ----- -2.156 ----- -0.628 RESID 225 (I): -2.238 -0.300 ----- -2.372 -2.654 -0.952 RESID 226 (L): -2.042 -0.435 ----- -0.335 -3.808 0.016 RESID 227 (G): 0.001 ----- ----- -2.379 ----- 0.471 RESID 228 (P): ----- 0.089 ----- -2.998 -3.447 ----- RESID 229 (R): 1.386 0.250 ----- -3.186 ----- 2.086 RESID 230 (G): 1.080 ----- ----- -1.894 ----- -0.056 RESID 231 (M): -4.319 -0.062 ----- ----- -2.432 -0.113 RESID 232 (T): 5.323 -0.187 ----- -1.715 -3.599 0.351 RESID 233 (A): 3.111 -0.196 ----- -1.414 -2.977 0.038 RESID 234 (K): -1.851 0.113 ----- ----- ----- 0.375 RESID 235 (Q): 1.529 -0.135 ----- -2.569 -3.161 0.475 RESID 236 (L): 1.463 0.112 ----- -1.921 -2.107 0.423 RESID 237 (E): 4.510 -0.116 ----- -0.978 -1.931 0.458 RESID 238 (Q): 2.257 -0.170 ----- -1.541 -2.401 0.512 RESID 239 (D): -2.490 -0.082 ----- -1.175 -2.883 0.900 RESID 240 (T): -2.943 -0.099 ----- -2.763 -0.096 0.003 RESID 241 (G): 0.041 ----- ----- -1.971 ----- 0.292 RESID 242 (C): -1.275 0.214 ----- -3.196 ----- 0.214 RESID 243 (K): -0.272 0.091 ----- -3.292 -1.621 0.034 RESID 244 (I): -2.929 0.073 ----- ----- -2.694 0.977 RESID 245 (M): -1.672 0.065 ----- 1.536 ----- 0.420 RESID 246 (V): 7.836 -0.113 ----- -0.142 -6.845 2.111 RESID 247 (R): 5.316 -0.215 ----- -3.999 ----- 0.593 RESID 248 (G): ----- ----- ----- -3.754 ----- 0.861 RESID 249 (K): 0.855 -0.053 ----- -0.795 -1.245 0.142 RESID 250 (G): ----- ----- ----- -2.735 ----- 1.752 RESID 251 (S): -2.357 -0.323 ----- -2.713 -2.692 0.482 RESID 252 (M): 1.268 0.382 ----- -3.718 -1.134 0.287 RESID 253 (R): 1.378 -0.362 ----- -1.097 -3.631 -0.124 RESID 254 (D): -0.694 ----- ----- ----- -3.436 -0.150 RESID 255 (K): 4.724 -0.441 ----- -0.403 -5.310 0.660 RESID 256 (S): 0.897 -0.328 ----- 0.063 -3.905 -0.065 RESID 257 (K): 5.540 0.667 ----- -1.711 -0.755 -0.526 RESID 258 (E): 1.050 -0.238 ----- ----- -2.795 0.155 RESID 259 (S): -2.899 0.021 ----- -0.809 -1.958 -0.690 RESID 260 (A): 1.551 -0.429 ----- -0.514 -5.115 0.327 RESID 263 (G): 4.880 ----- ----- -2.493 ----- 0.717 RESID 264 (K): -0.264 0.057 ----- -2.395 ----- -0.674 RESID 265 (A): 1.059 -0.575 ----- -0.242 -5.372 0.257 RESID 266 (N): -1.132 0.039 ----- -2.938 -2.743 -0.032 RESID 267 (W): 7.264 -0.505 ----- 1.359 -2.280 0.643 RESID 268 (E): -3.096 -0.358 ----- ----- ----- 0.083 RESID 269 (H): -0.669 -0.167 ----- -0.160 -1.352 0.281 RESID 270 (L): 0.243 -0.265 ----- -2.462 ----- -0.618 RESID 271 (E): 0.935 -0.021 ----- -1.852 -3.331 0.351 RESID 272 (D): 1.146 0.082 ----- -3.917 -3.399 0.458 RESID 273 (D): -1.368 0.169 ----- -1.803 -1.793 0.027 RESID 274 (L): 0.432 0.132 ----- -2.541 -0.977 -0.273 RESID 275 (H): 2.568 0.289 ----- -1.804 -4.620 0.031 RESID 276 (V): 0.232 0.123 ----- -3.053 ----- 0.562 RESID 277 (L): 2.262 -0.311 ----- ----- -4.952 0.678 RESID 278 (V): 0.282 0.116 ----- -3.278 ----- 0.728 RESID 279 (Q): -1.068 0.155 ----- -3.342 -1.517 0.157 RESID 280 (C): 5.558 -0.312 ----- ----- -2.512 -0.176 RESID 281 (E): 8.311 0.607 ----- -3.398 -3.535 -0.207 RESID 282 (D): 3.300 -0.171 ----- ----- -3.655 0.783 RESID 283 (T): -0.747 0.144 ----- ----- -2.472 2.108 RESID 284 (E): 2.227 0.113 ----- -1.573 -1.737 0.045 RESID 285 (N): 1.850 -0.236 ----- -1.617 -4.044 0.452 RESID 286 (R): -0.267 -0.116 ----- -2.066 ----- 0.002 RESID 287 (V): -2.066 0.088 ----- -2.037 -3.218 0.075 RESID 288 (H): 0.913 -0.058 ----- -2.433 -3.626 0.058 RESID 289 (I): 0.747 -0.007 ----- -3.343 -1.674 -0.689 RESID 290 (K): 1.743 -0.059 ----- -2.164 -1.367 0.271 RESID 291 (L): -2.572 0.014 ----- -2.219 -2.113 0.601 RESID 292 (Q): -0.596 -0.107 ----- -2.024 -3.001 -0.536 RESID 293 (A): -0.695 -0.073 ----- -2.178 -3.257 -0.079 RESID 294 (A): -1.036 0.017 ----- -1.961 -1.420 0.092 RESID 295 (L): 1.995 -0.311 ----- -1.699 -2.087 0.873 RESID 296 (E): -2.677 -0.087 ----- -2.325 -2.631 0.103 RESID 297 (Q): -1.114 -0.095 ----- -1.660 ----- -0.394 RESID 298 (V): 3.579 -0.431 ----- -1.355 -2.079 0.840 RESID 299 (K): -0.760 -0.405 ----- -0.693 -2.417 1.090 RESID 300 (K): -0.265 -0.137 ----- -0.866 -2.590 -0.429 RESID 301 (L): -0.028 0.002 ----- -1.834 -2.931 -0.292 RESID 302 (L): -0.446 -0.127 ----- -3.146 ----- 0.006 RESID 303 (I): -2.119 0.102 ----- -2.659 -1.852 -0.538 RESID 304 (P): ----- -0.733 ----- -2.187 -2.759 ----- RESID 305 (A): 4.447 -0.035 ----- -2.191 -3.220 -0.283 RESID 306 (P): ----- -0.104 ----- -1.909 -3.060 ----- RESID 307 (E): 3.456 -0.042 ----- -2.270 -2.595 0.053 RESID 308 (G): 0.840 ----- ----- -2.906 ----- -0.663 RESID 309 (T): -4.990 ----- ----- ----- -2.097 0.315 RESID 310 (D): -0.183 -0.387 ----- ----- -2.467 0.418 RESID 311 (E): 2.754 0.036 ----- -2.900 -2.180 -0.076 RESID 312 (L): 0.695 0.044 ----- -1.579 -3.796 0.291 RESID 313 (K): 8.577 -0.054 ----- -1.169 ----- -0.037 RESID 314 (R): -2.500 -0.440 ----- -1.142 -3.174 0.123 RESID 315 (K): -0.763 -0.254 ----- ----- -2.213 -0.038 RESID 316 (Q): 2.134 -0.375 ----- -1.093 ----- 0.361 RESID 317 (L): -3.211 -0.349 ----- -2.238 ----- 0.508 RESID 318 (M): 6.725 -0.259 ----- ----- -1.863 0.682 RESID 319 (E): -0.198 -0.341 ----- -1.361 -2.830 0.949 RESID 320 (L): -1.157 -0.305 ----- -2.897 -1.338 0.797 RESID 321 (A): -0.494 -0.181 ----- -3.618 -3.403 -0.406 RESID 322 (I): 2.023 -0.291 ----- 0.154 -1.987 0.706 RESID 323 (I): 1.449 -0.087 ----- -1.379 -2.613 0.396 RESID 324 (N): -0.506 -0.064 ----- ----- -2.637 0.502 RESID 325 (G): 2.364 ----- ----- -2.185 ----- 0.103 RESID 326 (T): -4.495 0.232 ----- -2.577 ----- 0.842 RESID 327 (Y): 1.202 -0.124 ----- -0.942 -2.682 -0.275 RESID 328 (R): 9.516 -0.127 ----- -2.997 -2.992 0.404 RESID 329 (P): ----- -0.345 ----- -3.050 -2.886 ----- RESID 330 (M): -1.572 -0.157 ----- -2.122 -1.845 -0.244 RESID 331 (K): -2.641 -0.424 ----- -2.558 -3.925 -0.453 RESID 332 (S): 0.230 -0.334 ----- ----- -4.328 -0.237 RESID 333 (P): ----- -0.228 ----- -2.169 -2.958 ----- RESID 334 (N): 1.130 0.082 ----- -3.155 -2.051 -0.264 RESID 335 (P): ----- -0.682 ----- -1.878 ----- ----- DATA CS_STAT_INFO N RMS: 2.880 ppm Count: 126 Average Difference: -0.560 +/- 2.837 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 145 Average Difference: 0.060 +/- 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: 2.322 ppm Count: 120 Average Difference: 2.084 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 2.870 ppm Count: 107 Average Difference: 2.622 +/- 1.173 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 128 Average Difference: -0.198 +/- 0.546 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 196 (P): HA 4.520 4.520 4.625 -0.105 RESID 196 (P): CA 59.450 59.450 62.309 -2.859 RESID 196 (P): CB 29.740 29.740 32.562 -2.822 RESID 197 (E): N 120.775 120.775 120.055 0.720 RESID 197 (E): HA 4.403 4.403 4.472 -0.069 RESID 197 (E): CA 52.272 52.272 54.590 -2.318 RESID 197 (E): CB 26.014 26.014 29.050 -3.036 RESID 197 (E): H 8.420 8.420 8.521 -0.102 RESID 198 (P): HA 4.293 4.293 4.267 0.026 RESID 198 (P): CA 61.523 61.523 63.308 -1.785 RESID 198 (P): CB 29.844 29.844 32.225 -2.381 RESID 199 (A): N 123.905 123.905 124.032 -0.127 RESID 199 (A): HA 4.548 4.548 4.274 0.274 RESID 199 (A): CA 49.701 49.701 52.899 -3.198 RESID 199 (A): CB 18.693 18.693 19.332 -0.639 RESID 199 (A): H 7.598 7.598 8.419 -0.821 RESID 200 (G): N 109.462 109.462 105.547 3.915 RESID 200 (G): CA 41.807 41.807 45.572 -3.765 RESID 200 (G): H 8.490 8.490 8.631 -0.141 RESID 201 (D): N 119.091 119.091 119.608 -0.517 RESID 201 (D): HA 4.594 4.594 4.740 -0.146 RESID 201 (D): CA 51.689 51.689 52.744 -1.055 RESID 201 (D): CB 39.128 39.128 42.055 -2.927 RESID 201 (D): H 8.568 8.568 7.986 0.582 RESID 202 (M): N 119.572 119.572 119.495 0.077 RESID 202 (M): HA 4.245 4.245 4.779 -0.534 RESID 202 (M): CA 53.090 53.090 54.724 -1.635 RESID 202 (M): CB 30.395 30.395 33.344 -2.949 RESID 202 (M): H 8.448 8.448 8.422 0.026 RESID 203 (I): N 123.952 123.952 123.665 0.287 RESID 203 (I): HA 4.514 4.514 4.599 -0.085 RESID 203 (I): CA 57.199 57.199 58.985 -1.786 RESID 203 (I): CB 38.868 38.868 40.834 -1.966 RESID 203 (I): H 8.761 8.761 8.775 -0.014 RESID 204 (S): N 116.306 116.306 117.051 -0.745 RESID 204 (S): HA 5.443 5.443 5.467 -0.024 RESID 204 (S): CA 53.196 53.196 56.750 -3.554 RESID 204 (S): CB 61.597 61.597 65.851 -4.254 RESID 204 (S): H 8.031 8.031 8.295 -0.264 RESID 205 (I): N 126.202 126.202 123.630 2.572 RESID 205 (I): HA 4.587 4.587 4.654 -0.067 RESID 205 (I): CA 57.379 57.379 60.558 -3.179 RESID 205 (I): H 8.885 8.885 8.864 0.021 RESID 206 (T): N 117.531 117.531 117.589 -0.058 RESID 206 (T): HA 5.401 5.401 5.079 0.322 RESID 206 (T): CA 57.951 57.951 60.529 -2.578 RESID 206 (T): CB 69.033 69.033 70.400 -1.367 RESID 206 (T): H 8.191 8.191 8.199 -0.008 RESID 207 (E): N 125.429 125.429 123.696 1.733 RESID 207 (E): HA 4.665 4.665 4.749 -0.084 RESID 207 (E): CA 52.426 52.426 54.190 -1.764 RESID 207 (E): CB 31.341 31.341 33.002 -1.661 RESID 207 (E): H 9.087 9.087 8.505 0.582 RESID 208 (K): N 123.082 123.082 124.011 -0.929 RESID 208 (K): HA 5.125 5.125 4.990 0.135 RESID 208 (K): CA 52.331 52.331 54.944 -2.613 RESID 208 (K): CB 32.992 32.992 33.470 -0.478 RESID 208 (K): H 8.512 8.512 8.551 -0.039 RESID 209 (I): N 125.011 125.011 127.553 -2.542 RESID 209 (I): HA 4.402 4.402 4.436 -0.034 RESID 209 (I): CA 56.865 56.865 60.679 -3.814 RESID 209 (I): CB 38.232 38.232 40.763 -2.531 RESID 209 (I): H 9.013 9.013 9.114 -0.101 RESID 210 (Y): N 126.042 126.042 126.814 -0.772 RESID 210 (Y): HA 4.409 4.409 4.435 -0.026 RESID 210 (Y): CA 58.038 58.038 59.303 -1.265 RESID 210 (Y): CB 35.578 35.578 39.324 -3.746 RESID 210 (Y): H 9.007 9.007 8.696 0.311 RESID 211 (V): N 122.127 122.127 123.336 -1.209 RESID 211 (V): HA 3.972 3.972 4.029 -0.057 RESID 211 (V): CA 56.961 56.961 60.301 -3.340 RESID 211 (V): CB 30.205 30.205 31.986 -1.781 RESID 211 (V): H 7.831 7.831 8.292 -0.461 RESID 212 (P): HA 5.042 5.042 4.588 0.454 RESID 212 (P): CA 60.929 60.929 62.785 -1.856 RESID 212 (P): CB 25.418 25.418 30.211 -4.793 RESID 213 (K): N 124.972 124.972 119.288 5.684 RESID 213 (K): HA 4.243 4.243 4.341 -0.098 RESID 213 (K): CA 55.431 55.431 58.545 -3.114 RESID 213 (K): CB 30.209 30.209 30.942 -0.733 RESID 213 (K): H 8.568 8.568 7.933 0.635 RESID 214 (N): N 115.132 115.132 114.994 0.138 RESID 214 (N): HA 4.461 4.461 4.628 -0.167 RESID 214 (N): CA 52.661 52.661 54.619 -1.958 RESID 214 (N): CB 35.061 35.061 38.191 -3.130 RESID 214 (N): H 8.696 8.696 8.340 0.356 RESID 215 (E): N 118.788 118.788 117.295 1.493 RESID 215 (E): HA 3.974 3.974 4.202 -0.228 RESID 215 (E): CA 55.537 55.537 57.087 -1.550 RESID 215 (E): CB 28.048 28.048 30.839 -2.791 RESID 215 (E): H 7.708 7.708 8.113 -0.405 RESID 216 (Y): N 115.941 115.941 118.964 -3.023 RESID 216 (Y): HA 5.075 5.075 5.059 0.016 RESID 216 (Y): CA 52.336 52.336 54.783 -2.447 RESID 216 (Y): CB 36.207 36.207 37.754 -1.547 RESID 216 (Y): H 7.333 7.333 7.576 -0.243 RESID 217 (P): HA 4.723 4.723 4.775 -0.052 RESID 217 (P): CB 29.600 29.600 32.091 -2.491 RESID 218 (D): N 116.369 116.369 117.158 -0.789 RESID 218 (D): HA 4.806 4.806 4.686 0.120 RESID 218 (D): CB 38.614 38.614 41.002 -2.388 RESID 218 (D): H 8.612 8.612 8.220 0.392 RESID 219 (Y): N 122.283 122.283 120.498 1.785 RESID 219 (Y): HA 4.200 4.200 4.505 -0.305 RESID 219 (Y): CA 55.811 55.811 57.857 -2.046 RESID 219 (Y): CB 37.281 37.281 40.337 -3.056 RESID 219 (Y): H 7.482 7.482 7.744 -0.262 RESID 220 (N): N 126.813 126.813 123.285 3.528 RESID 220 (N): HA 4.665 4.665 4.779 -0.114 RESID 220 (N): CA 48.256 48.256 50.895 -2.639 RESID 220 (N): CB 33.860 33.860 37.422 -3.562 RESID 220 (N): H 8.305 8.305 7.371 0.934 RESID 221 (F): N 124.085 124.085 122.684 1.401 RESID 221 (F): HA 4.009 4.009 4.478 -0.469 RESID 221 (F): CA 59.829 59.829 61.407 -1.578 RESID 221 (F): H 8.037 8.037 8.460 -0.423 RESID 222 (V): N 116.566 116.566 120.020 -3.454 RESID 222 (V): HA 3.094 3.094 3.680 -0.586 RESID 222 (V): CA 65.205 65.205 66.676 -1.471 RESID 222 (V): CB 29.151 29.151 30.966 -1.815 RESID 222 (V): H 8.198 8.198 8.156 0.042 RESID 223 (G): N 102.649 102.649 106.425 -3.776 RESID 223 (G): CA 43.339 43.339 46.758 -3.419 RESID 223 (G): H 7.674 7.674 8.586 -0.912 RESID 224 (R): N 119.227 119.227 121.121 -1.894 RESID 224 (R): HA 4.188 4.188 4.451 -0.263 RESID 224 (R): CA 54.847 54.847 57.294 -2.447 RESID 224 (R): H 6.626 6.626 7.369 -0.743 RESID 225 (I): N 116.401 116.401 118.406 -2.005 RESID 225 (I): HA 3.611 3.611 3.940 -0.329 RESID 225 (I): CA 60.810 60.810 63.583 -2.773 RESID 225 (I): CB 36.034 36.034 38.672 -2.638 RESID 225 (I): H 7.353 7.353 8.191 -0.838 RESID 226 (L): N 113.863 113.863 115.947 -2.084 RESID 226 (L): HA 3.817 3.817 4.244 -0.427 RESID 226 (L): CA 54.884 54.884 55.357 -0.473 RESID 226 (L): CB 38.696 38.696 42.434 -3.739 RESID 226 (L): H 7.466 7.466 7.687 -0.221 RESID 227 (G): N 105.825 105.825 105.569 0.256 RESID 227 (G): CA 41.976 41.976 44.334 -2.358 RESID 227 (G): H 7.998 7.998 7.628 0.370 RESID 228 (P): HA 4.587 4.587 4.506 0.081 RESID 228 (P): CA 60.393 60.393 63.148 -2.755 RESID 228 (P): CB 28.263 28.263 31.717 -3.454 RESID 229 (R): N 122.741 122.741 122.209 0.532 RESID 229 (R): HA 4.157 4.157 3.870 0.287 RESID 229 (R): CA 53.711 53.711 56.938 -3.227 RESID 229 (R): H 11.042 11.042 9.076 1.966 RESID 230 (G): N 105.308 105.308 103.612 1.696 RESID 230 (G): CA 43.870 43.870 45.733 -1.863 RESID 230 (G): H 7.963 7.963 8.126 -0.163 RESID 231 (M): N 115.436 115.436 119.656 -4.220 RESID 231 (M): HA 4.060 4.060 4.130 -0.070 RESID 231 (M): CB 30.186 30.186 32.639 -2.453 RESID 231 (M): H 8.273 8.273 8.363 -0.090 RESID 232 (T): N 120.097 120.097 114.611 5.486 RESID 232 (T): HA 4.064 4.064 4.229 -0.165 RESID 232 (T): CA 64.205 64.205 65.894 -1.690 RESID 232 (T): CB 64.934 64.934 68.628 -3.694 RESID 232 (T): H 8.243 8.243 7.890 0.353 RESID 233 (A): N 128.050 128.050 125.264 2.786 RESID 233 (A): HA 3.983 3.983 4.157 -0.174 RESID 233 (A): CA 53.223 53.223 54.977 -1.754 RESID 233 (A): CB 15.405 15.405 18.532 -3.127 RESID 233 (A): H 7.596 7.596 7.670 -0.074 RESID 234 (K): N 116.387 116.387 118.494 -2.107 RESID 234 (K): HA 4.178 4.178 4.325 -0.147 RESID 234 (K): H 8.600 8.600 7.943 0.657 RESID 235 (Q): N 120.486 120.486 119.490 0.996 RESID 235 (Q): HA 3.995 3.995 4.132 -0.137 RESID 235 (Q): CA 56.028 56.028 58.586 -2.558 RESID 235 (Q): CB 25.560 25.560 28.795 -3.235 RESID 235 (Q): H 8.021 8.021 7.579 0.442 RESID 236 (L): N 121.862 121.862 120.299 1.563 RESID 236 (L): HA 4.255 4.255 4.078 0.177 RESID 236 (L): CA 55.757 55.757 57.619 -1.862 RESID 236 (L): CB 39.622 39.622 42.163 -2.541 RESID 236 (L): H 7.971 7.971 7.760 0.211 RESID 237 (E): N 122.004 122.004 118.359 3.645 RESID 237 (E): HA 4.174 4.174 4.242 -0.068 RESID 237 (E): CA 57.396 57.396 58.483 -1.087 RESID 237 (E): CB 27.425 27.425 29.486 -2.061 RESID 237 (E): H 8.571 8.571 8.137 0.434 RESID 238 (Q): N 120.043 120.043 116.790 3.253 RESID 238 (Q): HA 4.060 4.060 4.222 -0.162 RESID 238 (Q): CA 56.174 56.174 57.462 -1.288 RESID 238 (Q): CB 25.974 25.974 28.512 -2.538 RESID 238 (Q): H 8.168 8.168 7.606 0.562 RESID 239 (D): N 118.520 118.520 119.434 -0.914 RESID 239 (D): HA 4.489 4.489 4.611 -0.122 RESID 239 (D): CA 54.491 54.491 56.665 -2.174 RESID 239 (D): CB 38.590 38.590 41.712 -3.122 RESID 239 (D): H 8.830 8.830 7.758 1.072 RESID 240 (T): N 105.737 105.737 109.526 -3.789 RESID 240 (T): HA 4.462 4.462 4.442 0.020 RESID 240 (T): CA 59.548 59.548 62.273 -2.725 RESID 240 (T): CB 70.045 70.045 70.109 -0.064 RESID 240 (T): H 7.927 7.927 7.946 -0.019 RESID 241 (G): N 111.220 111.220 110.957 0.263 RESID 241 (G): CA 43.996 43.996 45.748 -1.752 RESID 241 (G): H 8.273 8.273 7.671 0.602 RESID 242 (C): N 117.075 117.075 119.086 -2.011 RESID 242 (C): HA 4.975 4.975 4.954 0.021 RESID 242 (C): CA 55.698 55.698 57.800 -2.102 RESID 242 (C): H 7.609 7.609 7.451 0.158 RESID 243 (K): N 120.980 120.980 121.079 -0.099 RESID 243 (K): HA 4.628 4.628 4.439 0.189 RESID 243 (K): CA 52.337 52.337 55.016 -2.679 RESID 243 (K): CB 32.166 32.166 33.252 -1.085 RESID 243 (K): H 8.800 8.800 8.590 0.210 RESID 244 (I): N 124.101 124.101 122.494 1.607 RESID 244 (I): HA 4.893 4.893 4.494 0.399 RESID 244 (I): CB 37.021 37.021 39.536 -2.515 RESID 244 (I): H 9.368 9.368 8.420 0.948 RESID 245 (M): N 124.778 124.778 128.292 -3.514 RESID 245 (M): HA 4.895 4.895 4.849 0.046 RESID 245 (M): CA 56.592 56.592 55.287 1.305 RESID 245 (M): H 8.938 8.938 8.373 0.565 RESID 246 (V): N 128.323 128.323 122.251 6.072 RESID 246 (V): HA 4.519 4.519 4.897 -0.378 RESID 246 (V): CA 60.826 60.826 61.046 -0.220 RESID 246 (V): CB 27.942 27.942 34.814 -6.872 RESID 246 (V): H 10.519 10.519 8.558 1.961 RESID 247 (R): N 131.251 131.251 123.784 7.467 RESID 247 (R): HA 4.564 4.564 4.757 -0.193 RESID 247 (R): CA 50.885 50.885 54.169 -3.284 RESID 247 (R): H 8.823 8.823 8.239 0.584 RESID 248 (G): CA 40.579 40.579 45.496 -4.917 RESID 248 (G): H 9.651 9.651 8.079 1.572 RESID 249 (K): N 121.902 121.902 121.915 -0.013 RESID 249 (K): HA 4.175 4.175 4.136 0.039 RESID 249 (K): CA 56.147 56.147 58.451 -2.304 RESID 249 (K): CB 30.081 30.081 32.564 -2.483 RESID 249 (K): H 9.021 9.021 8.234 0.787 RESID 250 (G): CA 42.573 42.573 45.305 -2.732 RESID 250 (G): H 9.642 9.642 8.433 1.209 RESID 251 (S): N 114.341 114.341 115.599 -1.258 RESID 251 (S): HA 4.010 4.010 4.476 -0.466 RESID 251 (S): CA 57.346 57.346 58.365 -1.019 RESID 251 (S): CB 60.867 60.867 64.253 -3.386 RESID 251 (S): H 8.394 8.394 7.832 0.562 RESID 252 (M): N 120.894 120.894 118.000 2.894 RESID 252 (M): HA 4.912 4.912 4.531 0.381 RESID 252 (M): CA 52.648 52.648 54.787 -2.139 RESID 252 (M): CB 31.516 31.516 33.972 -2.456 RESID 252 (M): H 8.069 8.069 7.379 0.690 RESID 253 (R): N 123.655 123.655 118.822 4.833 RESID 253 (R): HA 4.161 4.161 4.393 -0.232 RESID 253 (R): CA 55.130 55.130 55.722 -0.592 RESID 253 (R): CB 27.905 27.905 30.569 -2.664 RESID 253 (R): H 8.603 8.603 8.383 0.220 RESID 254 (D): N 118.471 118.471 117.988 0.483 RESID 254 (D): CB 38.398 38.398 40.079 -1.681 RESID 254 (D): H 8.131 8.131 8.181 -0.050 RESID 255 (K): N 124.590 124.590 119.245 5.345 RESID 255 (K): HA 4.215 4.215 4.372 -0.157 RESID 255 (K): CA 55.313 55.313 56.424 -1.111 RESID 255 (K): CB 29.873 29.873 33.142 -3.269 RESID 255 (K): H 8.484 8.484 7.832 0.652 RESID 256 (S): N 116.799 116.799 115.845 0.954 RESID 256 (S): HA 4.335 4.335 4.624 -0.289 RESID 256 (S): CA 57.958 57.958 58.622 -0.664 RESID 256 (S): CB 60.238 60.238 64.083 -3.845 RESID 256 (S): H 8.425 8.425 8.487 -0.062 RESID 257 (K): N 123.862 123.862 120.235 3.627 RESID 257 (K): HA 4.135 4.135 4.590 -0.455 RESID 257 (K): CA 55.503 55.503 56.292 -0.789 RESID 257 (K): CB 30.002 30.002 34.007 -4.005 RESID 257 (K): H 7.896 7.896 7.978 -0.082 RESID 258 (E): N 121.213 121.213 121.261 -0.048 RESID 258 (E): HA 4.039 4.039 4.646 -0.607 RESID 258 (E): CB 27.541 27.541 32.192 -4.651 RESID 258 (E): H 8.088 8.088 8.405 -0.317 RESID 259 (S): N 113.805 113.805 117.094 -3.289 RESID 259 (S): HA 4.180 4.180 4.692 -0.512 RESID 259 (S): CA 57.840 57.840 57.233 0.607 RESID 259 (S): CB 60.505 60.505 65.592 -5.087 RESID 259 (S): H 8.088 8.088 8.307 -0.219 RESID 260 (A): N 122.760 122.760 122.728 0.032 RESID 260 (A): HA 4.139 4.139 4.423 -0.284 RESID 260 (A): CA 50.798 50.798 52.163 -1.365 RESID 260 (A): CB 15.881 15.881 19.353 -3.472 RESID 260 (A): H 7.727 7.727 8.146 -0.419 RESID 263 (G): N 112.290 112.290 107.185 5.105 RESID 263 (G): CA 42.713 42.713 44.859 -2.146 RESID 263 (G): H 8.937 8.937 7.941 0.996 RESID 264 (K): N 120.287 120.287 119.495 0.792 RESID 264 (K): HA 4.361 4.361 4.520 -0.159 RESID 264 (K): CA 52.901 52.901 56.071 -3.170 RESID 264 (K): H 7.859 7.859 8.219 -0.360 RESID 265 (A): N 125.635 125.635 123.901 1.734 RESID 265 (A): HA 4.207 4.207 4.524 -0.317 RESID 265 (A): CA 50.709 50.709 51.570 -0.861 RESID 265 (A): CB 15.840 15.840 19.919 -4.079 RESID 265 (A): H 8.433 8.433 8.341 0.092 RESID 266 (N): N 115.845 115.845 117.079 -1.234 RESID 266 (N): HA 4.576 4.576 4.601 -0.025 RESID 266 (N): CA 52.589 52.589 52.975 -0.386 RESID 266 (N): CB 35.424 35.424 38.721 -3.297 RESID 266 (N): H 8.666 8.666 8.306 0.360 RESID 267 (W): N 120.265 120.265 121.148 -0.883 RESID 267 (W): HA 4.581 4.581 4.684 -0.103 RESID 267 (W): CA 54.477 54.477 56.993 -2.516 RESID 267 (W): CB 25.853 25.853 29.880 -4.027 RESID 267 (W): H 8.107 8.107 7.486 0.621 RESID 268 (E): N 117.073 117.073 120.451 -3.378 RESID 268 (E): HA 4.100 4.100 4.421 -0.321 RESID 268 (E): H 8.122 8.122 8.535 -0.413 RESID 269 (H): N 117.078 117.078 116.132 0.946 RESID 269 (H): HA 4.615 4.615 4.848 -0.233 RESID 269 (H): CA 54.621 54.621 54.412 0.209 RESID 269 (H): CB 28.133 28.133 29.038 -0.905 RESID 269 (H): H 8.123 8.123 8.461 -0.338 RESID 270 (L): N 119.587 119.587 120.064 -0.477 RESID 270 (L): HA 4.078 4.078 4.371 -0.293 RESID 270 (L): CA 53.396 53.396 56.027 -2.631 RESID 270 (L): H 7.414 7.414 8.025 -0.611 RESID 271 (E): N 116.068 116.068 113.482 2.586 RESID 271 (E): HA 4.426 4.426 4.344 0.082 RESID 271 (E): CA 53.353 53.353 55.169 -1.816 RESID 271 (E): CB 27.355 27.355 29.768 -2.413 RESID 271 (E): H 7.823 7.823 8.210 -0.387 RESID 272 (D): N 121.904 121.904 121.573 0.331 RESID 272 (D): HA 4.954 4.954 4.734 0.220 RESID 272 (D): CA 49.338 49.338 54.582 -5.244 RESID 272 (D): CB 40.693 40.693 42.593 -1.900 RESID 272 (D): H 8.203 8.203 7.566 0.637 RESID 273 (D): N 121.414 121.414 120.275 1.139 RESID 273 (D): HA 4.834 4.834 4.616 0.218 RESID 273 (D): CA 52.365 52.365 55.082 -2.717 RESID 273 (D): CB 39.709 39.709 42.023 -2.314 RESID 273 (D): H 8.676 8.676 8.626 0.050 RESID 274 (L): N 122.979 122.979 119.879 3.100 RESID 274 (L): HA 4.630 4.630 4.470 0.160 RESID 274 (L): CA 54.081 54.081 55.981 -1.900 RESID 274 (L): CB 39.565 39.565 40.651 -1.086 RESID 274 (L): H 8.482 8.482 8.466 0.016 RESID 275 (H): N 123.752 123.752 120.917 2.835 RESID 275 (H): HA 5.149 5.149 4.786 0.363 RESID 275 (H): CA 52.690 52.690 54.199 -1.509 RESID 275 (H): CB 28.687 28.687 33.159 -4.472 RESID 275 (H): H 9.203 9.203 8.962 0.241 RESID 276 (V): N 118.465 118.465 119.569 -1.104 RESID 276 (V): HA 4.609 4.609 4.789 -0.180 RESID 276 (V): CA 57.835 57.835 60.842 -3.007 RESID 276 (V): H 9.069 9.069 8.864 0.205 RESID 277 (L): N 127.820 127.820 125.927 1.893 RESID 277 (L): HA 5.139 5.139 5.586 -0.447 RESID 277 (L): CB 42.009 42.009 46.980 -4.971 RESID 277 (L): H 9.537 9.537 8.618 0.919 RESID 278 (V): N 124.227 124.227 122.851 1.376 RESID 278 (V): HA 4.855 4.855 4.897 -0.042 RESID 278 (V): CA 58.076 58.076 61.011 -2.935 RESID 278 (V): H 8.849 8.849 8.522 0.327 RESID 279 (Q): N 126.897 126.897 127.795 -0.898 RESID 279 (Q): HA 5.404 5.404 5.110 0.294 RESID 279 (Q): CA 51.082 51.082 54.745 -3.663 RESID 279 (Q): CB 30.449 30.449 32.108 -1.659 RESID 279 (Q): H 8.982 8.982 8.324 0.658 RESID 280 (C): N 125.882 125.882 122.710 3.172 RESID 280 (C): HA 4.689 4.689 4.868 -0.179 RESID 280 (C): CB 28.581 28.581 30.978 -2.397 RESID 280 (C): H 8.965 8.965 9.129 -0.164 RESID 281 (E): N 128.541 128.541 126.168 2.373 RESID 281 (E): HA 5.693 5.693 5.139 0.554 RESID 281 (E): CA 51.662 51.662 54.675 -3.013 RESID 281 (E): CB 29.476 29.476 32.630 -3.154 RESID 281 (E): H 8.419 8.419 8.491 -0.072 RESID 282 (D): N 124.692 124.692 122.649 2.043 RESID 282 (D): HA 4.723 4.723 4.969 -0.246 RESID 282 (D): CB 40.341 40.341 44.230 -3.889 RESID 282 (D): H 8.868 8.868 8.159 0.709 RESID 283 (T): N 112.725 112.725 113.029 -0.304 RESID 283 (T): HA 4.723 4.723 4.619 0.104 RESID 283 (T): CB 67.165 67.165 69.641 -2.476 RESID 283 (T): H 10.519 10.519 8.383 2.136 RESID 284 (E): N 122.988 122.988 121.159 1.829 RESID 284 (E): HA 3.999 3.999 3.902 0.097 RESID 284 (E): CA 57.597 57.597 59.230 -1.633 RESID 284 (E): CB 27.567 27.567 29.212 -1.645 RESID 284 (E): H 9.108 9.108 9.027 0.081 RESID 285 (N): N 113.320 113.320 112.492 0.828 RESID 285 (N): HA 4.562 4.562 4.815 -0.253 RESID 285 (N): CA 51.484 51.484 53.674 -2.190 RESID 285 (N): CB 34.389 34.389 38.817 -4.428 RESID 285 (N): H 8.281 8.281 8.143 0.138 RESID 286 (R): N 118.847 118.847 118.812 0.035 RESID 286 (R): HA 4.393 4.393 4.536 -0.143 RESID 286 (R): CA 54.707 54.707 56.824 -2.117 RESID 286 (R): H 7.847 7.847 7.732 0.115 RESID 287 (V): N 118.440 118.440 121.015 -2.575 RESID 287 (V): HA 3.697 3.697 3.718 -0.021 RESID 287 (V): CA 63.027 63.027 64.691 -1.664 RESID 287 (V): CB 28.764 28.764 31.929 -3.165 RESID 287 (V): H 8.353 8.353 8.178 0.175 RESID 288 (H): N 119.101 119.101 118.469 0.632 RESID 288 (H): HA 4.285 4.285 4.343 -0.058 RESID 288 (H): CA 56.820 56.820 59.425 -2.605 RESID 288 (H): CB 25.934 25.934 29.447 -3.513 RESID 288 (H): H 8.090 8.090 8.097 -0.007 RESID 289 (I): N 121.103 121.103 119.930 1.173 RESID 289 (I): HA 3.738 3.738 3.812 -0.074 RESID 289 (I): CA 61.959 61.959 65.160 -3.201 RESID 289 (I): CB 35.986 35.986 37.713 -1.727 RESID 289 (I): H 7.320 7.320 8.056 -0.736 RESID 290 (K): N 120.504 120.504 118.945 1.559 RESID 290 (K): HA 4.010 4.010 4.153 -0.143 RESID 290 (K): CA 57.206 57.206 58.133 -0.927 RESID 290 (K): CB 31.015 31.015 31.923 -0.908 RESID 290 (K): H 7.804 7.804 7.546 0.258 RESID 291 (L): N 119.933 119.933 122.855 -2.922 RESID 291 (L): HA 4.102 4.102 4.121 -0.019 RESID 291 (L): CA 55.616 55.616 57.761 -2.145 RESID 291 (L): CB 39.739 39.739 41.818 -2.079 RESID 291 (L): H 8.192 8.192 7.657 0.535 RESID 292 (Q): N 116.950 116.950 117.394 -0.444 RESID 292 (Q): HA 3.929 3.929 4.043 -0.114 RESID 292 (Q): CA 56.535 56.535 58.522 -1.987 RESID 292 (Q): CB 25.256 25.256 28.244 -2.989 RESID 292 (Q): H 8.014 8.014 8.280 -0.266 RESID 293 (A): N 120.597 120.597 121.264 -0.667 RESID 293 (A): HA 4.232 4.232 4.306 -0.074 RESID 293 (A): CA 52.279 52.279 54.416 -2.136 RESID 293 (A): CB 15.245 15.245 18.500 -3.255 RESID 293 (A): H 7.565 7.565 7.639 -0.074 RESID 294 (A): N 121.033 121.033 122.271 -1.238 RESID 294 (A): HA 4.073 4.073 4.057 0.016 RESID 294 (A): CA 53.013 53.013 55.038 -2.025 RESID 294 (A): CB 17.471 17.471 18.870 -1.399 RESID 294 (A): H 7.873 7.873 7.820 0.053 RESID 295 (L): N 118.354 118.354 116.281 2.073 RESID 295 (L): HA 3.811 3.811 4.138 -0.327 RESID 295 (L): CA 55.744 55.744 57.427 -1.683 RESID 295 (L): CB 38.901 38.901 40.999 -2.098 RESID 295 (L): H 8.913 8.913 7.981 0.932 RESID 296 (E): N 116.959 116.959 119.714 -2.755 RESID 296 (E): HA 3.962 3.962 4.058 -0.096 RESID 296 (E): CA 56.782 56.782 59.095 -2.313 RESID 296 (E): CB 26.745 26.745 29.384 -2.639 RESID 296 (E): H 7.982 7.982 7.887 0.095 RESID 297 (Q): N 116.810 116.810 117.524 -0.714 RESID 297 (Q): HA 4.073 4.073 4.157 -0.084 RESID 297 (Q): CA 56.281 56.281 58.014 -1.733 RESID 297 (Q): H 7.362 7.362 7.805 -0.443 RESID 298 (V): N 119.803 119.803 116.210 3.593 RESID 298 (V): HA 3.473 3.473 3.830 -0.357 RESID 298 (V): CA 64.317 64.317 65.927 -1.609 RESID 298 (V): CB 28.926 28.926 31.383 -2.457 RESID 298 (V): H 8.416 8.416 7.507 0.909 RESID 299 (K): N 117.554 117.554 117.743 -0.189 RESID 299 (K): HA 3.733 3.733 4.119 -0.386 RESID 299 (K): CA 58.077 58.077 58.773 -0.696 RESID 299 (K): CB 29.544 29.544 31.977 -2.433 RESID 299 (K): H 8.618 8.618 7.437 1.181 RESID 300 (K): N 116.590 116.590 116.276 0.314 RESID 300 (K): HA 4.040 4.040 4.270 -0.230 RESID 300 (K): CA 56.469 56.469 56.855 -0.386 RESID 300 (K): CB 29.910 29.910 32.576 -2.666 RESID 300 (K): H 7.196 7.196 7.671 -0.475 RESID 301 (L): N 117.551 117.551 117.878 -0.327 RESID 301 (L): HA 4.257 4.257 4.268 -0.011 RESID 301 (L): CA 53.245 53.245 55.127 -1.882 RESID 301 (L): CB 39.570 39.570 42.472 -2.902 RESID 301 (L): H 7.470 7.470 7.750 -0.280 RESID 302 (L): N 116.885 116.885 117.438 -0.553 RESID 302 (L): HA 4.376 4.376 4.497 -0.121 RESID 302 (L): CA 52.181 52.181 55.524 -3.343 RESID 302 (L): H 7.316 7.316 7.361 -0.045 RESID 303 (I): N 117.289 117.289 119.336 -2.047 RESID 303 (I): HA 4.313 4.313 4.227 0.086 RESID 303 (I): CA 55.028 55.028 57.771 -2.743 RESID 303 (I): CB 36.552 36.552 38.506 -1.954 RESID 303 (I): H 6.791 6.791 7.313 -0.522 RESID 304 (P): HA 3.586 3.586 4.319 -0.733 RESID 304 (P): CA 60.079 60.079 62.395 -2.316 RESID 304 (P): CB 28.980 28.980 31.802 -2.822 RESID 305 (A): N 126.481 126.481 122.215 4.266 RESID 305 (A): HA 4.576 4.576 4.650 -0.074 RESID 305 (A): CA 47.390 47.390 49.660 -2.270 RESID 305 (A): CB 15.595 15.595 18.660 -3.065 RESID 305 (A): H 7.742 7.742 7.927 -0.185 RESID 306 (P): HA 4.364 4.364 4.456 -0.092 RESID 306 (P): CA 60.735 60.735 62.539 -1.804 RESID 306 (P): CB 29.180 29.180 32.293 -3.113 RESID 307 (E): N 124.401 124.401 120.856 3.545 RESID 307 (E): HA 4.052 4.052 4.060 -0.008 RESID 307 (E): CA 55.918 55.918 58.298 -2.380 RESID 307 (E): CB 26.963 26.963 29.297 -2.334 RESID 307 (E): H 8.797 8.797 8.674 0.123 RESID 308 (G): N 112.042 112.042 112.157 -0.115 RESID 308 (G): CA 42.933 42.933 45.757 -2.824 RESID 308 (G): H 8.135 8.135 8.918 -0.783 RESID 309 (T): N 108.826 108.826 110.426 -1.600 RESID 309 (T): CB 67.931 67.931 70.436 -2.505 RESID 309 (T): H 7.881 7.881 7.606 0.275 RESID 310 (D): N 123.569 123.569 122.331 1.238 RESID 310 (D): HA 4.441 4.441 4.827 -0.386 RESID 310 (D): CB 38.174 38.174 41.594 -3.420 RESID 310 (D): H 8.454 8.454 8.117 0.337 RESID 311 (E): N 126.501 126.501 124.157 2.344 RESID 311 (E): HA 4.140 4.140 4.140 0.000 RESID 311 (E): CA 55.684 55.684 58.438 -2.754 RESID 311 (E): CB 27.055 27.055 29.597 -2.542 RESID 311 (E): H 8.288 8.288 8.837 -0.549 RESID 312 (L): N 119.889 119.889 120.883 -0.994 RESID 312 (L): HA 4.142 4.142 4.197 -0.055 RESID 312 (L): CA 55.352 55.352 56.699 -1.347 RESID 312 (L): CB 38.195 38.195 40.918 -2.723 RESID 312 (L): H 8.069 8.069 8.109 -0.040 RESID 313 (K): N 122.866 122.866 119.345 3.521 RESID 313 (K): HA 4.306 4.306 4.127 0.179 RESID 313 (K): CA 56.044 56.044 58.595 -2.551 RESID 313 (K): H 7.651 7.651 8.030 -0.379 RESID 314 (R): N 118.632 118.632 119.237 -0.605 RESID 314 (R): HA 3.682 3.682 4.067 -0.385 RESID 314 (R): CA 58.003 58.003 59.444 -1.442 RESID 314 (R): CB 27.229 27.229 30.540 -3.311 RESID 314 (R): H 7.833 7.833 7.627 0.206 RESID 315 (K): N 117.264 117.264 117.999 -0.735 RESID 315 (K): HA 3.978 3.978 4.086 -0.108 RESID 315 (K): CB 29.905 29.905 32.057 -2.152 RESID 315 (K): H 7.876 7.876 8.124 -0.248 RESID 316 (Q): N 120.021 120.021 116.485 3.536 RESID 316 (Q): HA 3.968 3.968 4.414 -0.446 RESID 316 (Q): CA 56.546 56.546 57.310 -0.764 RESID 316 (Q): H 8.238 8.238 7.812 0.426 RESID 317 (L): N 116.959 116.959 120.502 -3.543 RESID 317 (L): HA 3.764 3.764 4.236 -0.472 RESID 317 (L): CA 54.973 54.973 56.961 -1.988 RESID 317 (L): H 8.283 8.283 7.342 0.941 RESID 318 (M): N 123.694 123.694 117.418 6.276 RESID 318 (M): HA 3.978 3.978 4.261 -0.283 RESID 318 (M): CB 30.412 30.412 31.614 -1.202 RESID 318 (M): H 8.317 8.317 7.835 0.482 RESID 319 (E): N 120.068 120.068 120.424 -0.356 RESID 319 (E): HA 3.782 3.782 4.077 -0.295 RESID 319 (E): CA 57.181 57.181 58.491 -1.310 RESID 319 (E): CB 26.155 26.155 29.786 -3.631 RESID 319 (E): H 8.502 8.502 7.891 0.611 RESID 320 (L): N 118.718 118.718 120.628 -1.910 RESID 320 (L): HA 3.805 3.805 4.068 -0.263 RESID 320 (L): CA 54.995 54.995 57.879 -2.884 RESID 320 (L): CB 40.486 40.486 41.928 -1.442 RESID 320 (L): H 8.579 8.579 7.798 0.781 RESID 321 (A): N 119.375 119.375 120.367 -0.992 RESID 321 (A): HA 4.134 4.134 4.277 -0.143 RESID 321 (A): CA 51.017 51.017 54.687 -3.670 RESID 321 (A): CB 14.921 14.921 18.279 -3.358 RESID 321 (A): H 6.929 6.929 7.645 -0.716 RESID 322 (I): N 120.169 120.169 118.607 1.562 RESID 322 (I): HA 3.640 3.640 3.979 -0.339 RESID 322 (I): CA 62.712 62.712 62.451 0.261 RESID 322 (I): CB 35.126 35.126 37.292 -2.166 RESID 322 (I): H 7.952 7.952 7.335 0.617 RESID 323 (I): N 121.418 121.418 120.324 1.094 RESID 323 (I): HA 3.723 3.723 3.797 -0.074 RESID 323 (I): CA 62.690 62.690 64.503 -1.813 RESID 323 (I): CB 35.749 35.749 38.189 -2.440 RESID 323 (I): H 8.109 8.109 7.865 0.244 RESID 324 (N): N 116.480 116.480 115.893 0.587 RESID 324 (N): HA 4.727 4.727 4.814 -0.087 RESID 324 (N): CB 36.180 36.180 38.967 -2.787 RESID 324 (N): H 8.458 8.458 8.023 0.435 RESID 325 (G): N 109.407 109.407 106.773 2.634 RESID 325 (G): CA 44.010 44.010 46.216 -2.206 RESID 325 (G): H 7.910 7.910 7.697 0.213 RESID 326 (T): N 110.674 110.674 116.312 -5.638 RESID 326 (T): HA 4.574 4.574 4.441 0.133 RESID 326 (T): CA 57.906 57.906 59.967 -2.061 RESID 326 (T): H 8.757 8.757 7.744 1.013 RESID 327 (Y): N 122.917 122.917 121.051 1.866 RESID 327 (Y): HA 4.263 4.263 4.381 -0.118 RESID 327 (Y): CA 56.562 56.562 57.601 -1.039 RESID 327 (Y): CB 36.024 36.024 38.447 -2.423 RESID 327 (Y): H 7.366 7.366 7.626 -0.260 RESID 328 (R): N 130.680 130.680 123.760 6.920 RESID 328 (R): HA 4.586 4.586 4.526 0.060 RESID 328 (R): CA 49.939 49.939 53.512 -3.573 RESID 328 (R): CB 28.483 28.483 30.745 -2.262 RESID 328 (R): H 9.161 9.161 8.921 0.240 RESID 329 (P): HA 4.229 4.229 4.581 -0.352 RESID 329 (P): CA 60.011 60.011 63.298 -3.287 RESID 329 (P): CB 29.053 29.053 32.195 -3.142 RESID 330 (M): N 122.104 122.104 119.308 2.796 RESID 330 (M): HA 4.407 4.407 4.298 0.109 RESID 330 (M): CA 52.812 52.812 55.793 -2.981 RESID 330 (M): CB 30.785 30.785 32.201 -1.416 RESID 330 (M): H 8.246 8.246 8.040 0.206 RESID 331 (K): N 122.697 122.697 125.411 -2.714 RESID 331 (K): HA 4.313 4.313 4.680 -0.367 RESID 331 (K): CA 53.539 53.539 55.391 -1.852 RESID 331 (K): CB 30.620 30.620 34.186 -3.566 RESID 331 (K): H 8.243 8.243 8.217 0.026 RESID 332 (S): N 118.967 118.967 114.897 4.070 RESID 332 (S): HA 4.728 4.728 4.922 -0.194 RESID 332 (S): CB 60.800 60.800 63.851 -3.051 RESID 332 (S): H 8.342 8.342 8.238 0.104 RESID 333 (P): HA 4.436 4.436 4.322 0.114 RESID 333 (P): CA 60.532 60.532 63.220 -2.688 RESID 333 (P): CB 29.365 29.365 31.974 -2.609 RESID 334 (N): N 119.781 119.781 119.248 0.533 RESID 334 (N): HA 4.942 4.942 4.594 0.348 RESID 334 (N): CA 48.632 48.632 53.214 -4.582 RESID 334 (N): CB 36.141 36.141 37.882 -1.741 RESID 334 (N): H 8.350 8.350 8.487 -0.137 RESID 335 (P): HA 4.397 4.397 4.329 0.068 RESID 335 (P): CA 60.840 60.840 63.449 -2.609 N HA C CA CB H RESID 197 (E): 0.720 -0.069 ----- -2.318 -3.036 -0.102 RESID 198 (P): ----- 0.026 ----- -1.785 -2.381 ----- RESID 199 (A): -0.127 0.274 ----- -3.198 -0.639 -0.821 RESID 200 (G): 3.915 ----- ----- -3.765 ----- -0.141 RESID 201 (D): -0.517 -0.146 ----- -1.055 -2.927 0.582 RESID 202 (M): 0.077 -0.534 ----- -1.635 -2.949 0.026 RESID 203 (I): 0.287 -0.085 ----- -1.786 -1.966 -0.014 RESID 204 (S): -0.745 -0.024 ----- -3.554 -4.254 -0.264 RESID 205 (I): 2.572 -0.067 ----- -3.179 ----- 0.021 RESID 206 (T): -0.058 0.322 ----- -2.578 -1.367 -0.008 RESID 207 (E): 1.733 -0.084 ----- -1.764 -1.661 0.582 RESID 208 (K): -0.929 0.135 ----- -2.613 -0.478 -0.039 RESID 209 (I): -2.542 -0.034 ----- -3.814 -2.531 -0.101 RESID 210 (Y): -0.772 -0.026 ----- -1.265 -3.746 0.311 RESID 211 (V): -1.209 -0.057 ----- -3.340 -1.781 -0.461 RESID 212 (P): ----- 0.454 ----- -1.856 -4.793 ----- RESID 213 (K): 5.684 -0.098 ----- -3.114 -0.733 0.635 RESID 214 (N): 0.138 -0.167 ----- -1.958 -3.130 0.356 RESID 215 (E): 1.493 -0.228 ----- -1.550 -2.791 -0.405 RESID 216 (Y): -3.023 0.016 ----- -2.447 -1.547 -0.243 RESID 217 (P): ----- -0.052 ----- ----- -2.491 ----- RESID 218 (D): -0.789 0.120 ----- ----- -2.388 0.392 RESID 219 (Y): 1.785 -0.305 ----- -2.046 -3.056 -0.262 RESID 220 (N): 3.528 -0.114 ----- -2.639 -3.562 0.934 RESID 221 (F): 1.401 -0.469 ----- -1.578 ----- -0.423 RESID 222 (V): -3.454 -0.586 ----- -1.471 -1.815 0.042 RESID 223 (G): -3.776 ----- ----- -3.419 ----- -0.912 RESID 224 (R): -1.894 -0.263 ----- -2.447 ----- -0.743 RESID 225 (I): -2.005 -0.329 ----- -2.773 -2.638 -0.838 RESID 226 (L): -2.084 -0.427 ----- -0.473 -3.739 -0.221 RESID 227 (G): 0.256 ----- ----- -2.358 ----- 0.370 RESID 228 (P): ----- 0.081 ----- -2.755 -3.454 ----- RESID 229 (R): 0.532 0.287 ----- -3.227 ----- 1.966 RESID 230 (G): 1.696 ----- ----- -1.863 ----- -0.163 RESID 231 (M): -4.220 -0.070 ----- ----- -2.453 -0.090 RESID 232 (T): 5.486 -0.165 ----- -1.690 -3.694 0.353 RESID 233 (A): 2.786 -0.174 ----- -1.754 -3.127 -0.074 RESID 234 (K): -2.107 -0.147 ----- ----- ----- 0.657 RESID 235 (Q): 0.996 -0.137 ----- -2.558 -3.235 0.442 RESID 236 (L): 1.563 0.177 ----- -1.862 -2.541 0.211 RESID 237 (E): 3.645 -0.068 ----- -1.087 -2.061 0.434 RESID 238 (Q): 3.253 -0.162 ----- -1.288 -2.538 0.562 RESID 239 (D): -0.914 -0.122 ----- -2.174 -3.122 1.072 RESID 240 (T): -3.789 0.020 ----- -2.725 -0.064 -0.019 RESID 241 (G): 0.263 ----- ----- -1.752 ----- 0.602 RESID 242 (C): -2.011 0.021 ----- -2.102 ----- 0.158 RESID 243 (K): -0.099 0.189 ----- -2.679 -1.085 0.210 RESID 244 (I): 1.607 0.399 ----- ----- -2.515 0.948 RESID 245 (M): -3.514 0.046 ----- 1.305 ----- 0.565 RESID 246 (V): 6.072 -0.378 ----- -0.220 -6.872 1.961 RESID 247 (R): 7.467 -0.193 ----- -3.284 ----- 0.584 RESID 248 (G): ----- ----- ----- -4.917 ----- 1.572 RESID 249 (K): -0.013 0.039 ----- -2.304 -2.483 0.787 RESID 250 (G): ----- ----- ----- -2.732 ----- 1.209 RESID 251 (S): -1.258 -0.466 ----- -1.019 -3.386 0.562 RESID 252 (M): 2.894 0.381 ----- -2.139 -2.456 0.690 RESID 253 (R): 4.833 -0.232 ----- -0.592 -2.664 0.220 RESID 254 (D): 0.483 ----- ----- ----- -1.681 -0.050 RESID 255 (K): 5.345 -0.157 ----- -1.111 -3.269 0.652 RESID 256 (S): 0.954 -0.289 ----- -0.664 -3.845 -0.062 RESID 257 (K): 3.627 -0.455 ----- -0.789 -4.005 -0.082 RESID 258 (E): -0.048 -0.607 ----- ----- -4.651 -0.317 RESID 259 (S): -3.289 -0.512 ----- 0.607 -5.087 -0.219 RESID 260 (A): 0.032 -0.284 ----- -1.365 -3.472 -0.419 RESID 263 (G): 5.105 ----- ----- -2.146 ----- 0.996 RESID 264 (K): 0.792 -0.159 ----- -3.170 ----- -0.360 RESID 265 (A): 1.734 -0.317 ----- -0.861 -4.079 0.092 RESID 266 (N): -1.234 -0.025 ----- -0.386 -3.297 0.360 RESID 267 (W): -0.883 -0.103 ----- -2.516 -4.027 0.621 RESID 268 (E): -3.378 -0.321 ----- ----- ----- -0.413 RESID 269 (H): 0.946 -0.233 ----- 0.209 -0.905 -0.338 RESID 270 (L): -0.477 -0.293 ----- -2.631 ----- -0.611 RESID 271 (E): 2.586 0.082 ----- -1.816 -2.413 -0.387 RESID 272 (D): 0.331 0.220 ----- -5.244 -1.900 0.637 RESID 273 (D): 1.139 0.218 ----- -2.717 -2.314 0.050 RESID 274 (L): 3.100 0.160 ----- -1.900 -1.086 0.016 RESID 275 (H): 2.835 0.363 ----- -1.509 -4.472 0.241 RESID 276 (V): -1.104 -0.180 ----- -3.007 ----- 0.205 RESID 277 (L): 1.893 -0.447 ----- ----- -4.971 0.919 RESID 278 (V): 1.376 -0.042 ----- -2.935 ----- 0.327 RESID 279 (Q): -0.898 0.294 ----- -3.663 -1.659 0.658 RESID 280 (C): 3.172 -0.179 ----- ----- -2.397 -0.164 RESID 281 (E): 2.373 0.554 ----- -3.013 -3.154 -0.072 RESID 282 (D): 2.043 -0.246 ----- ----- -3.889 0.709 RESID 283 (T): -0.304 0.104 ----- ----- -2.476 2.136 RESID 284 (E): 1.829 0.097 ----- -1.633 -1.645 0.081 RESID 285 (N): 0.828 -0.253 ----- -2.190 -4.428 0.138 RESID 286 (R): 0.035 -0.143 ----- -2.117 ----- 0.115 RESID 287 (V): -2.575 -0.021 ----- -1.664 -3.165 0.175 RESID 288 (H): 0.632 -0.058 ----- -2.605 -3.513 -0.007 RESID 289 (I): 1.173 -0.074 ----- -3.201 -1.727 -0.736 RESID 290 (K): 1.559 -0.143 ----- -0.927 -0.908 0.258 RESID 291 (L): -2.922 -0.019 ----- -2.145 -2.079 0.535 RESID 292 (Q): -0.444 -0.114 ----- -1.987 -2.989 -0.266 RESID 293 (A): -0.667 -0.074 ----- -2.136 -3.255 -0.074 RESID 294 (A): -1.238 0.016 ----- -2.025 -1.399 0.053 RESID 295 (L): 2.073 -0.327 ----- -1.683 -2.098 0.932 RESID 296 (E): -2.755 -0.096 ----- -2.313 -2.639 0.095 RESID 297 (Q): -0.714 -0.084 ----- -1.733 ----- -0.443 RESID 298 (V): 3.593 -0.357 ----- -1.609 -2.457 0.909 RESID 299 (K): -0.189 -0.386 ----- -0.696 -2.433 1.181 RESID 300 (K): 0.314 -0.230 ----- -0.386 -2.666 -0.475 RESID 301 (L): -0.327 -0.011 ----- -1.882 -2.902 -0.280 RESID 302 (L): -0.553 -0.121 ----- -3.343 ----- -0.045 RESID 303 (I): -2.047 0.086 ----- -2.743 -1.954 -0.522 RESID 304 (P): ----- -0.733 ----- -2.316 -2.822 ----- RESID 305 (A): 4.266 -0.074 ----- -2.270 -3.065 -0.185 RESID 306 (P): ----- -0.092 ----- -1.804 -3.113 ----- RESID 307 (E): 3.545 -0.008 ----- -2.380 -2.334 0.123 RESID 308 (G): -0.115 ----- ----- -2.824 ----- -0.783 RESID 309 (T): -1.600 ----- ----- ----- -2.505 0.275 RESID 310 (D): 1.238 -0.386 ----- ----- -3.420 0.337 RESID 311 (E): 2.344 0.000 ----- -2.754 -2.542 -0.549 RESID 312 (L): -0.994 -0.055 ----- -1.347 -2.723 -0.040 RESID 313 (K): 3.521 0.179 ----- -2.551 ----- -0.379 RESID 314 (R): -0.605 -0.385 ----- -1.442 -3.311 0.206 RESID 315 (K): -0.735 -0.108 ----- ----- -2.152 -0.248 RESID 316 (Q): 3.536 -0.446 ----- -0.764 ----- 0.426 RESID 317 (L): -3.543 -0.472 ----- -1.988 ----- 0.941 RESID 318 (M): 6.276 -0.283 ----- ----- -1.202 0.482 RESID 319 (E): -0.356 -0.295 ----- -1.310 -3.631 0.611 RESID 320 (L): -1.910 -0.263 ----- -2.884 -1.442 0.781 RESID 321 (A): -0.992 -0.143 ----- -3.670 -3.358 -0.716 RESID 322 (I): 1.562 -0.339 ----- 0.261 -2.166 0.617 RESID 323 (I): 1.094 -0.074 ----- -1.813 -2.440 0.244 RESID 324 (N): 0.587 -0.087 ----- ----- -2.787 0.435 RESID 325 (G): 2.634 ----- ----- -2.206 ----- 0.213 RESID 326 (T): -5.638 0.133 ----- -2.061 ----- 1.013 RESID 327 (Y): 1.866 -0.118 ----- -1.039 -2.423 -0.260 RESID 328 (R): 6.920 0.060 ----- -3.573 -2.262 0.240 RESID 329 (P): ----- -0.352 ----- -3.287 -3.142 ----- RESID 330 (M): 2.796 0.109 ----- -2.981 -1.416 0.206 RESID 331 (K): -2.714 -0.367 ----- -1.852 -3.566 0.026 RESID 332 (S): 4.070 -0.194 ----- ----- -3.051 0.104 RESID 333 (P): ----- 0.114 ----- -2.688 -2.609 ----- RESID 334 (N): 0.533 0.348 ----- -4.582 -1.741 -0.137 RESID 335 (P): ----- 0.068 ----- -2.609 ----- ----- DATA CS_STAT_INFO N RMS: 2.588 ppm Count: 126 Average Difference: -0.621 +/- 2.522 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 145 Average Difference: 0.068 +/- 0.261 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: 2.366 ppm Count: 120 Average Difference: 2.120 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 2.906 ppm Count: 107 Average Difference: 2.706 +/- 1.066 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 128 Average Difference: -0.191 +/- 0.563 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 196 (P): HA 4.520 4.520 4.634 -0.114 RESID 196 (P): CA 59.450 59.450 62.240 -2.790 RESID 196 (P): CB 29.740 29.740 32.483 -2.743 RESID 197 (E): N 120.775 120.775 119.167 1.608 RESID 197 (E): HA 4.403 4.403 4.286 0.117 RESID 197 (E): CA 52.272 52.272 54.803 -2.531 RESID 197 (E): CB 26.014 26.014 29.073 -3.059 RESID 197 (E): H 8.420 8.420 8.441 -0.021 RESID 198 (P): HA 4.293 4.293 4.290 0.003 RESID 198 (P): CA 61.523 61.523 62.816 -1.293 RESID 198 (P): CB 29.844 29.844 32.421 -2.577 RESID 199 (A): N 123.905 123.905 125.309 -1.404 RESID 199 (A): HA 4.548 4.548 4.234 0.314 RESID 199 (A): CA 49.701 49.701 53.297 -3.596 RESID 199 (A): CB 18.693 18.693 19.661 -0.968 RESID 199 (A): H 7.598 7.598 8.677 -1.079 RESID 200 (G): N 109.462 109.462 104.235 5.227 RESID 200 (G): CA 41.807 41.807 44.883 -3.076 RESID 200 (G): H 8.490 8.490 8.210 0.280 RESID 201 (D): N 119.091 119.091 120.091 -1.000 RESID 201 (D): HA 4.594 4.594 4.808 -0.214 RESID 201 (D): CA 51.689 51.689 53.361 -1.672 RESID 201 (D): CB 39.128 39.128 43.851 -4.723 RESID 201 (D): H 8.568 8.568 7.875 0.693 RESID 202 (M): N 119.572 119.572 121.111 -1.539 RESID 202 (M): HA 4.245 4.245 4.469 -0.224 RESID 202 (M): CA 53.090 53.090 55.017 -1.927 RESID 202 (M): CB 30.395 30.395 33.334 -2.939 RESID 202 (M): H 8.448 8.448 8.430 0.018 RESID 203 (I): N 123.952 123.952 126.029 -2.077 RESID 203 (I): HA 4.514 4.514 4.612 -0.098 RESID 203 (I): CA 57.199 57.199 58.843 -1.644 RESID 203 (I): CB 38.868 38.868 40.754 -1.886 RESID 203 (I): H 8.761 8.761 8.815 -0.054 RESID 204 (S): N 116.306 116.306 117.890 -1.584 RESID 204 (S): HA 5.443 5.443 5.309 0.134 RESID 204 (S): CA 53.196 53.196 56.614 -3.418 RESID 204 (S): CB 61.597 61.597 64.740 -3.143 RESID 204 (S): H 8.031 8.031 8.262 -0.231 RESID 205 (I): N 126.202 126.202 126.806 -0.604 RESID 205 (I): HA 4.587 4.587 4.652 -0.065 RESID 205 (I): CA 57.379 57.379 60.393 -3.014 RESID 205 (I): H 8.885 8.885 8.776 0.109 RESID 206 (T): N 117.531 117.531 118.030 -0.499 RESID 206 (T): HA 5.401 5.401 5.104 0.297 RESID 206 (T): CA 57.951 57.951 60.416 -2.465 RESID 206 (T): CB 69.033 69.033 70.356 -1.323 RESID 206 (T): H 8.191 8.191 8.205 -0.014 RESID 207 (E): N 125.429 125.429 124.790 0.639 RESID 207 (E): HA 4.665 4.665 4.716 -0.051 RESID 207 (E): CA 52.426 52.426 54.292 -1.867 RESID 207 (E): CB 31.341 31.341 32.829 -1.488 RESID 207 (E): H 9.087 9.087 8.425 0.662 RESID 208 (K): N 123.082 123.082 125.538 -2.456 RESID 208 (K): HA 5.125 5.125 4.604 0.521 RESID 208 (K): CA 52.331 52.331 55.158 -2.827 RESID 208 (K): CB 32.992 32.992 32.498 0.494 RESID 208 (K): H 8.512 8.512 8.585 -0.073 RESID 209 (I): N 125.011 125.011 129.201 -4.190 RESID 209 (I): HA 4.402 4.402 4.366 0.036 RESID 209 (I): CA 56.865 56.865 59.014 -2.149 RESID 209 (I): CB 38.232 38.232 37.442 0.790 RESID 209 (I): H 9.013 9.013 8.928 0.085 RESID 210 (Y): N 126.042 126.042 127.380 -1.338 RESID 210 (Y): HA 4.409 4.409 4.371 0.038 RESID 210 (Y): CA 58.038 58.038 59.138 -1.100 RESID 210 (Y): CB 35.578 35.578 39.252 -3.674 RESID 210 (Y): H 9.007 9.007 8.606 0.401 RESID 211 (V): N 122.127 122.127 122.799 -0.672 RESID 211 (V): HA 3.972 3.972 4.050 -0.078 RESID 211 (V): CA 56.961 56.961 59.597 -2.636 RESID 211 (V): CB 30.205 30.205 31.439 -1.234 RESID 211 (V): H 7.831 7.831 8.163 -0.332 RESID 212 (P): HA 5.042 5.042 4.510 0.532 RESID 212 (P): CA 60.929 60.929 63.181 -2.252 RESID 212 (P): CB 25.418 25.418 29.964 -4.546 RESID 213 (K): N 124.972 124.972 118.921 6.051 RESID 213 (K): HA 4.243 4.243 4.353 -0.110 RESID 213 (K): CA 55.431 55.431 58.618 -3.188 RESID 213 (K): CB 30.209 30.209 31.210 -1.001 RESID 213 (K): H 8.568 8.568 8.150 0.418 RESID 214 (N): N 115.132 115.132 115.512 -0.380 RESID 214 (N): HA 4.461 4.461 4.616 -0.155 RESID 214 (N): CA 52.661 52.661 54.927 -2.266 RESID 214 (N): CB 35.061 35.061 37.815 -2.754 RESID 214 (N): H 8.696 8.696 8.319 0.377 RESID 215 (E): N 118.788 118.788 117.330 1.458 RESID 215 (E): HA 3.974 3.974 4.194 -0.220 RESID 215 (E): CA 55.537 55.537 57.185 -1.648 RESID 215 (E): CB 28.048 28.048 30.669 -2.622 RESID 215 (E): H 7.708 7.708 8.166 -0.458 RESID 216 (Y): N 115.941 115.941 118.811 -2.870 RESID 216 (Y): HA 5.075 5.075 5.048 0.027 RESID 216 (Y): CA 52.336 52.336 54.748 -2.412 RESID 216 (Y): CB 36.207 36.207 37.850 -1.643 RESID 216 (Y): H 7.333 7.333 7.604 -0.271 RESID 217 (P): HA 4.723 4.723 4.785 -0.062 RESID 217 (P): CB 29.600 29.600 32.131 -2.531 RESID 218 (D): N 116.369 116.369 116.874 -0.505 RESID 218 (D): HA 4.806 4.806 4.715 0.091 RESID 218 (D): CB 38.614 38.614 41.026 -2.412 RESID 218 (D): H 8.612 8.612 8.283 0.329 RESID 219 (Y): N 122.283 122.283 120.898 1.385 RESID 219 (Y): HA 4.200 4.200 4.563 -0.363 RESID 219 (Y): CA 55.811 55.811 57.643 -1.832 RESID 219 (Y): CB 37.281 37.281 40.884 -3.603 RESID 219 (Y): H 7.482 7.482 7.749 -0.267 RESID 220 (N): N 126.813 126.813 122.168 4.645 RESID 220 (N): HA 4.665 4.665 4.798 -0.133 RESID 220 (N): CA 48.256 48.256 51.293 -3.037 RESID 220 (N): CB 33.860 33.860 37.406 -3.546 RESID 220 (N): H 8.305 8.305 7.406 0.899 RESID 221 (F): N 124.085 124.085 121.177 2.908 RESID 221 (F): HA 4.009 4.009 4.418 -0.409 RESID 221 (F): CA 59.829 59.829 61.367 -1.538 RESID 221 (F): H 8.037 8.037 8.372 -0.335 RESID 222 (V): N 116.566 116.566 118.675 -2.109 RESID 222 (V): HA 3.094 3.094 3.706 -0.612 RESID 222 (V): CA 65.205 65.205 65.740 -0.535 RESID 222 (V): CB 29.151 29.151 31.177 -2.026 RESID 222 (V): H 8.198 8.198 8.080 0.118 RESID 223 (G): N 102.649 102.649 106.432 -3.783 RESID 223 (G): CA 43.339 43.339 46.294 -2.955 RESID 223 (G): H 7.674 7.674 7.620 0.054 RESID 224 (R): N 119.227 119.227 121.879 -2.652 RESID 224 (R): HA 4.188 4.188 4.471 -0.283 RESID 224 (R): CA 54.847 54.847 58.285 -3.438 RESID 224 (R): H 6.626 6.626 7.357 -0.731 RESID 225 (I): N 116.401 116.401 118.179 -1.778 RESID 225 (I): HA 3.611 3.611 3.904 -0.293 RESID 225 (I): CA 60.810 60.810 63.441 -2.631 RESID 225 (I): CB 36.034 36.034 38.574 -2.540 RESID 225 (I): H 7.353 7.353 8.216 -0.863 RESID 226 (L): N 113.863 113.863 116.183 -2.320 RESID 226 (L): HA 3.817 3.817 4.177 -0.360 RESID 226 (L): CA 54.884 54.884 55.413 -0.530 RESID 226 (L): CB 38.696 38.696 42.541 -3.845 RESID 226 (L): H 7.466 7.466 7.375 0.091 RESID 227 (G): N 105.825 105.825 105.467 0.358 RESID 227 (G): CA 41.976 41.976 44.325 -2.349 RESID 227 (G): H 7.998 7.998 7.742 0.256 RESID 228 (P): HA 4.587 4.587 4.486 0.101 RESID 228 (P): CA 60.393 60.393 63.407 -3.014 RESID 228 (P): CB 28.263 28.263 31.666 -3.402 RESID 229 (R): N 122.741 122.741 121.751 0.990 RESID 229 (R): HA 4.157 4.157 3.889 0.268 RESID 229 (R): CA 53.711 53.711 56.707 -2.996 RESID 229 (R): H 11.042 11.042 9.094 1.948 RESID 230 (G): N 105.308 105.308 103.995 1.313 RESID 230 (G): CA 43.870 43.870 45.673 -1.803 RESID 230 (G): H 7.963 7.963 8.078 -0.115 RESID 231 (M): N 115.436 115.436 120.173 -4.737 RESID 231 (M): HA 4.060 4.060 4.157 -0.097 RESID 231 (M): CB 30.186 30.186 31.885 -1.699 RESID 231 (M): H 8.273 8.273 8.501 -0.228 RESID 232 (T): N 120.097 120.097 113.814 6.283 RESID 232 (T): HA 4.064 4.064 4.197 -0.133 RESID 232 (T): CA 64.205 64.205 65.890 -1.685 RESID 232 (T): CB 64.934 64.934 68.741 -3.807 RESID 232 (T): H 8.243 8.243 7.872 0.371 RESID 233 (A): N 128.050 128.050 124.773 3.277 RESID 233 (A): HA 3.983 3.983 4.195 -0.212 RESID 233 (A): CA 53.223 53.223 54.804 -1.581 RESID 233 (A): CB 15.405 15.405 18.855 -3.450 RESID 233 (A): H 7.596 7.596 7.656 -0.060 RESID 234 (K): N 116.387 116.387 117.605 -1.218 RESID 234 (K): HA 4.178 4.178 4.211 -0.033 RESID 234 (K): H 8.600 8.600 8.440 0.160 RESID 235 (Q): N 120.486 120.486 119.761 0.725 RESID 235 (Q): HA 3.995 3.995 4.128 -0.133 RESID 235 (Q): CA 56.028 56.028 58.393 -2.365 RESID 235 (Q): CB 25.560 25.560 28.921 -3.361 RESID 235 (Q): H 8.021 8.021 7.575 0.446 RESID 236 (L): N 121.862 121.862 120.850 1.012 RESID 236 (L): HA 4.255 4.255 4.194 0.061 RESID 236 (L): CA 55.757 55.757 57.428 -1.671 RESID 236 (L): CB 39.622 39.622 41.767 -2.145 RESID 236 (L): H 7.971 7.971 7.557 0.414 RESID 237 (E): N 122.004 122.004 117.570 4.434 RESID 237 (E): HA 4.174 4.174 4.255 -0.081 RESID 237 (E): CA 57.396 57.396 58.367 -0.971 RESID 237 (E): CB 27.425 27.425 29.349 -1.924 RESID 237 (E): H 8.571 8.571 7.925 0.646 RESID 238 (Q): N 120.043 120.043 117.851 2.192 RESID 238 (Q): HA 4.060 4.060 4.195 -0.135 RESID 238 (Q): CA 56.174 56.174 57.902 -1.728 RESID 238 (Q): CB 25.974 25.974 28.578 -2.603 RESID 238 (Q): H 8.168 8.168 7.617 0.551 RESID 239 (D): N 118.520 118.520 120.933 -2.413 RESID 239 (D): HA 4.489 4.489 4.537 -0.048 RESID 239 (D): CA 54.491 54.491 56.022 -1.531 RESID 239 (D): CB 38.590 38.590 41.438 -2.848 RESID 239 (D): H 8.830 8.830 7.963 0.867 RESID 240 (T): N 105.737 105.737 108.984 -3.247 RESID 240 (T): HA 4.462 4.462 4.544 -0.082 RESID 240 (T): CA 59.548 59.548 62.382 -2.834 RESID 240 (T): CB 70.045 70.045 70.855 -0.810 RESID 240 (T): H 7.927 7.927 7.836 0.091 RESID 241 (G): N 111.220 111.220 111.917 -0.697 RESID 241 (G): CA 43.996 43.996 46.236 -2.240 RESID 241 (G): H 8.273 8.273 8.021 0.252 RESID 242 (C): N 117.075 117.075 118.678 -1.603 RESID 242 (C): HA 4.975 4.975 4.729 0.246 RESID 242 (C): CA 55.698 55.698 59.276 -3.578 RESID 242 (C): H 7.609 7.609 7.467 0.142 RESID 243 (K): N 120.980 120.980 122.349 -1.369 RESID 243 (K): HA 4.628 4.628 4.558 0.070 RESID 243 (K): CA 52.337 52.337 55.733 -3.397 RESID 243 (K): CB 32.166 32.166 33.465 -1.300 RESID 243 (K): H 8.800 8.800 8.784 0.016 RESID 244 (I): N 124.101 124.101 127.009 -2.908 RESID 244 (I): HA 4.893 4.893 4.650 0.243 RESID 244 (I): CB 37.021 37.021 39.658 -2.637 RESID 244 (I): H 9.368 9.368 8.619 0.749 RESID 245 (M): N 124.778 124.778 126.832 -2.054 RESID 245 (M): HA 4.895 4.895 4.693 0.202 RESID 245 (M): CA 56.592 56.592 54.976 1.616 RESID 245 (M): H 8.938 8.938 8.681 0.257 RESID 246 (V): N 128.323 128.323 122.862 5.461 RESID 246 (V): HA 4.519 4.519 4.692 -0.173 RESID 246 (V): CA 60.826 60.826 61.278 -0.452 RESID 246 (V): CB 27.942 27.942 33.801 -5.859 RESID 246 (V): H 10.519 10.519 8.550 1.969 RESID 247 (R): N 131.251 131.251 126.018 5.233 RESID 247 (R): HA 4.564 4.564 4.899 -0.335 RESID 247 (R): CA 50.885 50.885 53.827 -2.942 RESID 247 (R): H 8.823 8.823 8.201 0.622 RESID 248 (G): CA 40.579 40.579 45.264 -4.685 RESID 248 (G): H 9.651 9.651 8.411 1.240 RESID 249 (K): N 121.902 121.902 121.297 0.605 RESID 249 (K): HA 4.175 4.175 4.131 0.044 RESID 249 (K): CA 56.147 56.147 57.906 -1.758 RESID 249 (K): CB 30.081 30.081 32.673 -2.592 RESID 249 (K): H 9.021 9.021 8.143 0.878 RESID 250 (G): CA 42.573 42.573 46.068 -3.495 RESID 250 (G): H 9.642 9.642 8.946 0.696 RESID 251 (S): N 114.341 114.341 115.180 -0.839 RESID 251 (S): HA 4.010 4.010 4.510 -0.500 RESID 251 (S): CA 57.346 57.346 59.001 -1.655 RESID 251 (S): CB 60.867 60.867 63.910 -3.043 RESID 251 (S): H 8.394 8.394 8.104 0.290 RESID 252 (M): N 120.894 120.894 119.119 1.775 RESID 252 (M): HA 4.912 4.912 4.431 0.481 RESID 252 (M): CA 52.648 52.648 55.474 -2.826 RESID 252 (M): CB 31.516 31.516 32.788 -1.272 RESID 252 (M): H 8.069 8.069 7.529 0.540 RESID 253 (R): N 123.655 123.655 119.880 3.775 RESID 253 (R): HA 4.161 4.161 4.419 -0.258 RESID 253 (R): CA 55.130 55.130 55.876 -0.746 RESID 253 (R): CB 27.905 27.905 30.179 -2.274 RESID 253 (R): H 8.603 8.603 8.231 0.372 RESID 254 (D): N 118.471 118.471 118.172 0.299 RESID 254 (D): CB 38.398 38.398 40.388 -1.990 RESID 254 (D): H 8.131 8.131 8.775 -0.644 RESID 255 (K): N 124.590 124.590 117.133 7.457 RESID 255 (K): HA 4.215 4.215 4.524 -0.309 RESID 255 (K): CA 55.313 55.313 55.724 -0.411 RESID 255 (K): CB 29.873 29.873 32.294 -2.421 RESID 255 (K): H 8.484 8.484 7.970 0.514 RESID 256 (S): N 116.799 116.799 115.604 1.195 RESID 256 (S): HA 4.335 4.335 4.330 0.005 RESID 256 (S): CA 57.958 57.958 61.255 -3.297 RESID 256 (S): CB 60.238 60.238 63.086 -2.848 RESID 256 (S): H 8.425 8.425 8.379 0.046 RESID 257 (K): N 123.862 123.862 118.128 5.734 RESID 257 (K): HA 4.135 4.135 4.215 -0.080 RESID 257 (K): CA 55.503 55.503 56.936 -1.433 RESID 257 (K): CB 30.002 30.002 32.506 -2.504 RESID 257 (K): H 7.896 7.896 8.163 -0.267 RESID 258 (E): N 121.213 121.213 120.693 0.520 RESID 258 (E): HA 4.039 4.039 4.287 -0.248 RESID 258 (E): CB 27.541 27.541 30.056 -2.515 RESID 258 (E): H 8.088 8.088 7.659 0.429 RESID 259 (S): N 113.805 113.805 116.485 -2.680 RESID 259 (S): HA 4.180 4.180 3.995 0.185 RESID 259 (S): CA 57.840 57.840 58.629 -0.789 RESID 259 (S): CB 60.505 60.505 61.748 -1.243 RESID 259 (S): H 8.088 8.088 8.676 -0.588 RESID 260 (A): N 122.760 122.760 121.260 1.500 RESID 260 (A): HA 4.139 4.139 2.129 2.010 RESID 260 (A): CA 50.798 50.798 51.699 -0.901 RESID 260 (A): CB 15.881 15.881 19.562 -3.681 RESID 260 (A): H 7.727 7.727 7.086 0.641 RESID 263 (G): N 112.290 112.290 107.374 4.916 RESID 263 (G): CA 42.713 42.713 44.274 -1.561 RESID 263 (G): H 8.937 8.937 8.093 0.844 RESID 264 (K): N 120.287 120.287 120.650 -0.363 RESID 264 (K): HA 4.361 4.361 4.255 0.106 RESID 264 (K): CA 52.901 52.901 57.503 -4.602 RESID 264 (K): H 7.859 7.859 8.418 -0.559 RESID 265 (A): N 125.635 125.635 125.815 -0.180 RESID 265 (A): HA 4.207 4.207 4.624 -0.417 RESID 265 (A): CA 50.709 50.709 51.109 -0.400 RESID 265 (A): CB 15.840 15.840 21.465 -5.625 RESID 265 (A): H 8.433 8.433 8.344 0.089 RESID 266 (N): N 115.845 115.845 117.900 -2.055 RESID 266 (N): HA 4.576 4.576 4.621 -0.045 RESID 266 (N): CA 52.589 52.589 54.472 -1.883 RESID 266 (N): CB 35.424 35.424 38.786 -3.362 RESID 266 (N): H 8.666 8.666 8.582 0.084 RESID 267 (W): N 120.265 120.265 115.624 4.641 RESID 267 (W): HA 4.581 4.581 5.038 -0.457 RESID 267 (W): CA 54.477 54.477 53.072 1.405 RESID 267 (W): CB 25.853 25.853 28.351 -2.498 RESID 267 (W): H 8.107 8.107 7.669 0.438 RESID 268 (E): N 117.073 117.073 120.364 -3.291 RESID 268 (E): HA 4.100 4.100 4.367 -0.267 RESID 268 (E): H 8.122 8.122 7.519 0.603 RESID 269 (H): N 117.078 117.078 118.254 -1.176 RESID 269 (H): HA 4.615 4.615 4.340 0.275 RESID 269 (H): CA 54.621 54.621 56.939 -2.318 RESID 269 (H): CB 28.133 28.133 28.065 0.068 RESID 269 (H): H 8.123 8.123 8.572 -0.449 RESID 270 (L): N 119.587 119.587 115.375 4.212 RESID 270 (L): HA 4.078 4.078 4.380 -0.302 RESID 270 (L): CA 53.396 53.396 55.532 -2.136 RESID 270 (L): H 7.414 7.414 7.865 -0.451 RESID 271 (E): N 116.068 116.068 114.381 1.687 RESID 271 (E): HA 4.426 4.426 4.269 0.157 RESID 271 (E): CA 53.353 53.353 55.814 -2.461 RESID 271 (E): CB 27.355 27.355 29.494 -2.139 RESID 271 (E): H 7.823 7.823 8.309 -0.486 RESID 272 (D): N 121.904 121.904 121.828 0.076 RESID 272 (D): HA 4.954 4.954 4.688 0.266 RESID 272 (D): CA 49.338 49.338 54.642 -5.304 RESID 272 (D): CB 40.693 40.693 41.921 -1.228 RESID 272 (D): H 8.203 8.203 7.580 0.623 RESID 273 (D): N 121.414 121.414 119.942 1.472 RESID 273 (D): HA 4.834 4.834 4.651 0.183 RESID 273 (D): CA 52.365 52.365 54.282 -1.917 RESID 273 (D): CB 39.709 39.709 41.911 -2.202 RESID 273 (D): H 8.676 8.676 8.643 0.033 RESID 274 (L): N 122.979 122.979 120.396 2.583 RESID 274 (L): HA 4.630 4.630 4.471 0.159 RESID 274 (L): CA 54.081 54.081 56.405 -2.324 RESID 274 (L): CB 39.565 39.565 39.887 -0.322 RESID 274 (L): H 8.482 8.482 8.465 0.017 RESID 275 (H): N 123.752 123.752 121.264 2.488 RESID 275 (H): HA 5.149 5.149 4.958 0.191 RESID 275 (H): CA 52.690 52.690 54.319 -1.629 RESID 275 (H): CB 28.687 28.687 33.134 -4.447 RESID 275 (H): H 9.203 9.203 9.180 0.023 RESID 276 (V): N 118.465 118.465 118.665 -0.200 RESID 276 (V): HA 4.609 4.609 4.600 0.009 RESID 276 (V): CA 57.835 57.835 60.416 -2.581 RESID 276 (V): H 9.069 9.069 8.700 0.369 RESID 277 (L): N 127.820 127.820 126.504 1.316 RESID 277 (L): HA 5.139 5.139 5.559 -0.420 RESID 277 (L): CB 42.009 42.009 46.980 -4.971 RESID 277 (L): H 9.537 9.537 8.964 0.573 RESID 278 (V): N 124.227 124.227 124.286 -0.059 RESID 278 (V): HA 4.855 4.855 4.815 0.040 RESID 278 (V): CA 58.076 58.076 61.317 -3.241 RESID 278 (V): H 8.849 8.849 8.299 0.550 RESID 279 (Q): N 126.897 126.897 128.066 -1.169 RESID 279 (Q): HA 5.404 5.404 5.285 0.119 RESID 279 (Q): CA 51.082 51.082 54.501 -3.418 RESID 279 (Q): CB 30.449 30.449 32.270 -1.821 RESID 279 (Q): H 8.982 8.982 8.909 0.073 RESID 280 (C): N 125.882 125.882 122.377 3.505 RESID 280 (C): HA 4.689 4.689 4.786 -0.097 RESID 280 (C): CB 28.581 28.581 31.057 -2.476 RESID 280 (C): H 8.965 8.965 9.141 -0.176 RESID 281 (E): N 128.541 128.541 124.074 4.467 RESID 281 (E): HA 5.693 5.693 5.141 0.552 RESID 281 (E): CA 51.662 51.662 54.878 -3.216 RESID 281 (E): CB 29.476 29.476 33.011 -3.535 RESID 281 (E): H 8.419 8.419 8.742 -0.323 RESID 282 (D): N 124.692 124.692 122.862 1.830 RESID 282 (D): HA 4.723 4.723 4.921 -0.198 RESID 282 (D): CB 40.341 40.341 44.286 -3.945 RESID 282 (D): H 8.868 8.868 8.184 0.684 RESID 283 (T): N 112.725 112.725 113.288 -0.563 RESID 283 (T): HA 4.723 4.723 4.636 0.087 RESID 283 (T): CB 67.165 67.165 69.605 -2.440 RESID 283 (T): H 10.519 10.519 8.394 2.125 RESID 284 (E): N 122.988 122.988 120.607 2.381 RESID 284 (E): HA 3.999 3.999 3.892 0.107 RESID 284 (E): CA 57.597 57.597 59.134 -1.537 RESID 284 (E): CB 27.567 27.567 29.232 -1.665 RESID 284 (E): H 9.108 9.108 9.064 0.044 RESID 285 (N): N 113.320 113.320 111.777 1.543 RESID 285 (N): HA 4.562 4.562 4.807 -0.245 RESID 285 (N): CA 51.484 51.484 52.590 -1.106 RESID 285 (N): CB 34.389 34.389 38.477 -4.088 RESID 285 (N): H 8.281 8.281 7.981 0.300 RESID 286 (R): N 118.847 118.847 118.226 0.621 RESID 286 (R): HA 4.393 4.393 4.542 -0.149 RESID 286 (R): CA 54.707 54.707 56.728 -2.021 RESID 286 (R): H 7.847 7.847 7.719 0.128 RESID 287 (V): N 118.440 118.440 121.333 -2.893 RESID 287 (V): HA 3.697 3.697 3.753 -0.056 RESID 287 (V): CA 63.027 63.027 64.914 -1.887 RESID 287 (V): CB 28.764 28.764 31.585 -2.821 RESID 287 (V): H 8.353 8.353 8.123 0.230 RESID 288 (H): N 119.101 119.101 118.135 0.966 RESID 288 (H): HA 4.285 4.285 4.413 -0.128 RESID 288 (H): CA 56.820 56.820 58.995 -2.175 RESID 288 (H): CB 25.934 25.934 29.759 -3.825 RESID 288 (H): H 8.090 8.090 8.044 0.046 RESID 289 (I): N 121.103 121.103 120.159 0.944 RESID 289 (I): HA 3.738 3.738 3.717 0.021 RESID 289 (I): CA 61.959 61.959 65.363 -3.404 RESID 289 (I): CB 35.986 35.986 37.605 -1.619 RESID 289 (I): H 7.320 7.320 8.142 -0.822 RESID 290 (K): N 120.504 120.504 119.160 1.344 RESID 290 (K): HA 4.010 4.010 4.079 -0.069 RESID 290 (K): CA 57.206 57.206 59.380 -2.174 RESID 290 (K): CB 31.015 31.015 32.274 -1.259 RESID 290 (K): H 7.804 7.804 7.511 0.293 RESID 291 (L): N 119.933 119.933 121.854 -1.921 RESID 291 (L): HA 4.102 4.102 4.146 -0.044 RESID 291 (L): CA 55.616 55.616 57.760 -2.144 RESID 291 (L): CB 39.739 39.739 41.212 -1.473 RESID 291 (L): H 8.192 8.192 7.566 0.626 RESID 292 (Q): N 116.950 116.950 117.740 -0.790 RESID 292 (Q): HA 3.929 3.929 4.099 -0.170 RESID 292 (Q): CA 56.535 56.535 58.120 -1.585 RESID 292 (Q): CB 25.256 25.256 27.813 -2.557 RESID 292 (Q): H 8.014 8.014 8.756 -0.742 RESID 293 (A): N 120.597 120.597 121.705 -1.108 RESID 293 (A): HA 4.232 4.232 4.316 -0.084 RESID 293 (A): CA 52.279 52.279 54.400 -2.121 RESID 293 (A): CB 15.245 15.245 18.500 -3.255 RESID 293 (A): H 7.565 7.565 7.639 -0.074 RESID 294 (A): N 121.033 121.033 121.986 -0.953 RESID 294 (A): HA 4.073 4.073 4.027 0.046 RESID 294 (A): CA 53.013 53.013 55.074 -2.061 RESID 294 (A): CB 17.471 17.471 18.806 -1.335 RESID 294 (A): H 7.873 7.873 7.815 0.058 RESID 295 (L): N 118.354 118.354 115.333 3.021 RESID 295 (L): HA 3.811 3.811 4.093 -0.282 RESID 295 (L): CA 55.744 55.744 57.793 -2.049 RESID 295 (L): CB 38.901 38.901 41.085 -2.184 RESID 295 (L): H 8.913 8.913 7.924 0.989 RESID 296 (E): N 116.959 116.959 118.894 -1.935 RESID 296 (E): HA 3.962 3.962 3.993 -0.031 RESID 296 (E): CA 56.782 56.782 59.215 -2.433 RESID 296 (E): CB 26.745 26.745 28.901 -2.156 RESID 296 (E): H 7.982 7.982 7.950 0.032 RESID 297 (Q): N 116.810 116.810 118.062 -1.252 RESID 297 (Q): HA 4.073 4.073 4.203 -0.130 RESID 297 (Q): CA 56.281 56.281 58.032 -1.751 RESID 297 (Q): H 7.362 7.362 7.612 -0.250 RESID 298 (V): N 119.803 119.803 117.877 1.926 RESID 298 (V): HA 3.473 3.473 3.878 -0.405 RESID 298 (V): CA 64.317 64.317 65.460 -1.143 RESID 298 (V): CB 28.926 28.926 31.245 -2.319 RESID 298 (V): H 8.416 8.416 7.487 0.929 RESID 299 (K): N 117.554 117.554 119.490 -1.936 RESID 299 (K): HA 3.733 3.733 4.035 -0.302 RESID 299 (K): CA 58.077 58.077 59.484 -1.407 RESID 299 (K): CB 29.544 29.544 32.264 -2.720 RESID 299 (K): H 8.618 8.618 8.015 0.603 RESID 300 (K): N 116.590 116.590 117.437 -0.847 RESID 300 (K): HA 4.040 4.040 4.136 -0.096 RESID 300 (K): CA 56.469 56.469 58.340 -1.871 RESID 300 (K): CB 29.910 29.910 32.282 -2.372 RESID 300 (K): H 7.196 7.196 7.631 -0.435 RESID 301 (L): N 117.551 117.551 118.073 -0.522 RESID 301 (L): HA 4.257 4.257 4.307 -0.050 RESID 301 (L): CA 53.245 53.245 54.643 -1.398 RESID 301 (L): CB 39.570 39.570 42.723 -3.153 RESID 301 (L): H 7.470 7.470 7.494 -0.024 RESID 302 (L): N 116.885 116.885 117.639 -0.754 RESID 302 (L): HA 4.376 4.376 4.499 -0.123 RESID 302 (L): CA 52.181 52.181 55.163 -2.982 RESID 302 (L): H 7.316 7.316 7.110 0.206 RESID 303 (I): N 117.289 117.289 118.381 -1.092 RESID 303 (I): HA 4.313 4.313 4.362 -0.049 RESID 303 (I): CA 55.028 55.028 57.838 -2.810 RESID 303 (I): CB 36.552 36.552 38.930 -2.378 RESID 303 (I): H 6.791 6.791 7.396 -0.605 RESID 304 (P): HA 3.586 3.586 4.276 -0.690 RESID 304 (P): CA 60.079 60.079 62.379 -2.300 RESID 304 (P): CB 28.980 28.980 32.068 -3.088 RESID 305 (A): N 126.481 126.481 121.641 4.840 RESID 305 (A): HA 4.576 4.576 4.667 -0.091 RESID 305 (A): CA 47.390 47.390 49.428 -2.038 RESID 305 (A): CB 15.595 15.595 19.579 -3.984 RESID 305 (A): H 7.742 7.742 7.879 -0.137 RESID 306 (P): HA 4.364 4.364 4.456 -0.092 RESID 306 (P): CA 60.735 60.735 62.413 -1.678 RESID 306 (P): CB 29.180 29.180 32.224 -3.045 RESID 307 (E): N 124.401 124.401 121.184 3.217 RESID 307 (E): HA 4.052 4.052 4.053 -0.001 RESID 307 (E): CA 55.918 55.918 57.519 -1.601 RESID 307 (E): CB 26.963 26.963 29.230 -2.267 RESID 307 (E): H 8.797 8.797 8.554 0.243 RESID 308 (G): N 112.042 112.042 112.945 -0.903 RESID 308 (G): CA 42.933 42.933 45.744 -2.811 RESID 308 (G): H 8.135 8.135 8.997 -0.862 RESID 309 (T): N 108.826 108.826 110.163 -1.337 RESID 309 (T): CB 67.931 67.931 70.280 -2.349 RESID 309 (T): H 7.881 7.881 7.737 0.144 RESID 310 (D): N 123.569 123.569 121.055 2.514 RESID 310 (D): HA 4.441 4.441 4.728 -0.287 RESID 310 (D): CB 38.174 38.174 43.640 -5.466 RESID 310 (D): H 8.454 8.454 7.766 0.688 RESID 311 (E): N 126.501 126.501 122.366 4.135 RESID 311 (E): HA 4.140 4.140 4.420 -0.280 RESID 311 (E): CA 55.684 55.684 57.539 -1.855 RESID 311 (E): CB 27.055 27.055 29.979 -2.924 RESID 311 (E): H 8.288 8.288 8.733 -0.445 RESID 312 (L): N 119.889 119.889 121.994 -2.105 RESID 312 (L): HA 4.142 4.142 4.173 -0.031 RESID 312 (L): CA 55.352 55.352 57.107 -1.755 RESID 312 (L): CB 38.195 38.195 41.057 -2.862 RESID 312 (L): H 8.069 8.069 8.117 -0.048 RESID 313 (K): N 122.866 122.866 119.438 3.428 RESID 313 (K): HA 4.306 4.306 4.151 0.155 RESID 313 (K): CA 56.044 56.044 58.842 -2.798 RESID 313 (K): H 7.651 7.651 8.644 -0.993 RESID 314 (R): N 118.632 118.632 118.945 -0.313 RESID 314 (R): HA 3.682 3.682 4.156 -0.474 RESID 314 (R): CA 58.003 58.003 59.259 -1.256 RESID 314 (R): CB 27.229 27.229 30.249 -3.020 RESID 314 (R): H 7.833 7.833 8.235 -0.402 RESID 315 (K): N 117.264 117.264 119.546 -2.282 RESID 315 (K): HA 3.978 3.978 4.062 -0.084 RESID 315 (K): CB 29.905 29.905 32.151 -2.246 RESID 315 (K): H 7.876 7.876 8.217 -0.341 RESID 316 (Q): N 120.021 120.021 118.905 1.116 RESID 316 (Q): HA 3.968 3.968 4.152 -0.184 RESID 316 (Q): CA 56.546 56.546 58.790 -2.244 RESID 316 (Q): H 8.238 8.238 7.678 0.560 RESID 317 (L): N 116.959 116.959 119.633 -2.674 RESID 317 (L): HA 3.764 3.764 4.105 -0.341 RESID 317 (L): CA 54.973 54.973 56.852 -1.879 RESID 317 (L): H 8.283 8.283 7.564 0.719 RESID 318 (M): N 123.694 123.694 119.634 4.060 RESID 318 (M): HA 3.978 3.978 4.152 -0.174 RESID 318 (M): CB 30.412 30.412 32.073 -1.661 RESID 318 (M): H 8.317 8.317 7.868 0.449 RESID 319 (E): N 120.068 120.068 119.669 0.399 RESID 319 (E): HA 3.782 3.782 4.041 -0.259 RESID 319 (E): CA 57.181 57.181 58.762 -1.581 RESID 319 (E): CB 26.155 26.155 29.785 -3.630 RESID 319 (E): H 8.502 8.502 7.567 0.935 RESID 320 (L): N 118.718 118.718 119.811 -1.093 RESID 320 (L): HA 3.805 3.805 4.099 -0.294 RESID 320 (L): CA 54.995 54.995 57.953 -2.958 RESID 320 (L): CB 40.486 40.486 41.972 -1.486 RESID 320 (L): H 8.579 8.579 8.072 0.507 RESID 321 (A): N 119.375 119.375 120.966 -1.591 RESID 321 (A): HA 4.134 4.134 4.267 -0.133 RESID 321 (A): CA 51.017 51.017 54.914 -3.897 RESID 321 (A): CB 14.921 14.921 18.267 -3.346 RESID 321 (A): H 6.929 6.929 7.566 -0.637 RESID 322 (I): N 120.169 120.169 116.988 3.181 RESID 322 (I): HA 3.640 3.640 4.023 -0.383 RESID 322 (I): CA 62.712 62.712 62.000 0.712 RESID 322 (I): CB 35.126 35.126 37.145 -2.019 RESID 322 (I): H 7.952 7.952 7.175 0.777 RESID 323 (I): N 121.418 121.418 120.262 1.156 RESID 323 (I): HA 3.723 3.723 3.818 -0.095 RESID 323 (I): CA 62.690 62.690 64.371 -1.681 RESID 323 (I): CB 35.749 35.749 38.260 -2.511 RESID 323 (I): H 8.109 8.109 7.813 0.296 RESID 324 (N): N 116.480 116.480 117.225 -0.745 RESID 324 (N): HA 4.727 4.727 4.784 -0.057 RESID 324 (N): CB 36.180 36.180 38.783 -2.603 RESID 324 (N): H 8.458 8.458 8.054 0.404 RESID 325 (G): N 109.407 109.407 106.713 2.694 RESID 325 (G): CA 44.010 44.010 46.104 -2.094 RESID 325 (G): H 7.910 7.910 7.859 0.051 RESID 326 (T): N 110.674 110.674 116.245 -5.571 RESID 326 (T): HA 4.574 4.574 4.422 0.152 RESID 326 (T): CA 57.906 57.906 60.012 -2.106 RESID 326 (T): H 8.757 8.757 7.738 1.019 RESID 327 (Y): N 122.917 122.917 121.232 1.685 RESID 327 (Y): HA 4.263 4.263 4.555 -0.292 RESID 327 (Y): CA 56.562 56.562 57.206 -0.644 RESID 327 (Y): CB 36.024 36.024 38.419 -2.395 RESID 327 (Y): H 7.366 7.366 7.571 -0.205 RESID 328 (R): N 130.680 130.680 121.409 9.271 RESID 328 (R): HA 4.586 4.586 4.726 -0.140 RESID 328 (R): CA 49.939 49.939 52.705 -2.766 RESID 328 (R): CB 28.483 28.483 30.697 -2.214 RESID 328 (R): H 9.161 9.161 8.676 0.485 RESID 329 (P): HA 4.229 4.229 4.601 -0.372 RESID 329 (P): CA 60.011 60.011 62.902 -2.891 RESID 329 (P): CB 29.053 29.053 31.980 -2.927 RESID 330 (M): N 122.104 122.104 125.454 -3.350 RESID 330 (M): HA 4.407 4.407 4.425 -0.018 RESID 330 (M): CA 52.812 52.812 56.308 -3.496 RESID 330 (M): CB 30.785 30.785 33.302 -2.517 RESID 330 (M): H 8.246 8.246 8.604 -0.358 RESID 331 (K): N 122.697 122.697 125.338 -2.641 RESID 331 (K): HA 4.313 4.313 4.961 -0.648 RESID 331 (K): CA 53.539 53.539 55.298 -1.759 RESID 331 (K): CB 30.620 30.620 35.007 -4.387 RESID 331 (K): H 8.243 8.243 8.893 -0.650 RESID 332 (S): N 118.967 118.967 115.430 3.537 RESID 332 (S): HA 4.728 4.728 5.038 -0.310 RESID 332 (S): CB 60.800 60.800 64.870 -4.070 RESID 332 (S): H 8.342 8.342 8.634 -0.292 RESID 333 (P): HA 4.436 4.436 4.602 -0.166 RESID 333 (P): CA 60.532 60.532 62.682 -2.150 RESID 333 (P): CB 29.365 29.365 33.269 -3.904 RESID 334 (N): N 119.781 119.781 117.441 2.340 RESID 334 (N): HA 4.942 4.942 4.868 0.074 RESID 334 (N): CA 48.632 48.632 53.510 -4.878 RESID 334 (N): CB 36.141 36.141 38.409 -2.268 RESID 334 (N): H 8.350 8.350 8.462 -0.112 RESID 335 (P): HA 4.397 4.397 4.587 -0.190 RESID 335 (P): CA 60.840 60.840 63.717 -2.877 N HA C CA CB H RESID 197 (E): 1.608 0.117 ----- -2.531 -3.059 -0.021 RESID 198 (P): ----- 0.003 ----- -1.293 -2.577 ----- RESID 199 (A): -1.404 0.314 ----- -3.596 -0.968 -1.079 RESID 200 (G): 5.227 ----- ----- -3.076 ----- 0.280 RESID 201 (D): -1.000 -0.214 ----- -1.672 -4.723 0.693 RESID 202 (M): -1.539 -0.224 ----- -1.927 -2.939 0.018 RESID 203 (I): -2.077 -0.098 ----- -1.644 -1.886 -0.054 RESID 204 (S): -1.584 0.134 ----- -3.418 -3.143 -0.231 RESID 205 (I): -0.604 -0.065 ----- -3.014 ----- 0.109 RESID 206 (T): -0.499 0.297 ----- -2.465 -1.323 -0.014 RESID 207 (E): 0.639 -0.051 ----- -1.867 -1.488 0.662 RESID 208 (K): -2.456 0.521 ----- -2.827 0.494 -0.073 RESID 209 (I): -4.190 0.036 ----- -2.149 0.790 0.085 RESID 210 (Y): -1.338 0.038 ----- -1.100 -3.674 0.401 RESID 211 (V): -0.672 -0.078 ----- -2.636 -1.234 -0.332 RESID 212 (P): ----- 0.532 ----- -2.252 -4.546 ----- RESID 213 (K): 6.051 -0.110 ----- -3.188 -1.001 0.418 RESID 214 (N): -0.380 -0.155 ----- -2.266 -2.754 0.377 RESID 215 (E): 1.458 -0.220 ----- -1.648 -2.622 -0.458 RESID 216 (Y): -2.870 0.027 ----- -2.412 -1.643 -0.271 RESID 217 (P): ----- -0.062 ----- ----- -2.531 ----- RESID 218 (D): -0.505 0.091 ----- ----- -2.412 0.329 RESID 219 (Y): 1.385 -0.363 ----- -1.832 -3.603 -0.267 RESID 220 (N): 4.645 -0.133 ----- -3.037 -3.546 0.899 RESID 221 (F): 2.908 -0.409 ----- -1.538 ----- -0.335 RESID 222 (V): -2.109 -0.612 ----- -0.535 -2.026 0.118 RESID 223 (G): -3.783 ----- ----- -2.955 ----- 0.054 RESID 224 (R): -2.652 -0.283 ----- -3.438 ----- -0.731 RESID 225 (I): -1.778 -0.293 ----- -2.631 -2.540 -0.863 RESID 226 (L): -2.320 -0.360 ----- -0.530 -3.845 0.091 RESID 227 (G): 0.358 ----- ----- -2.349 ----- 0.256 RESID 228 (P): ----- 0.101 ----- -3.014 -3.402 ----- RESID 229 (R): 0.990 0.268 ----- -2.996 ----- 1.948 RESID 230 (G): 1.313 ----- ----- -1.803 ----- -0.115 RESID 231 (M): -4.737 -0.097 ----- ----- -1.699 -0.228 RESID 232 (T): 6.283 -0.133 ----- -1.685 -3.807 0.371 RESID 233 (A): 3.277 -0.212 ----- -1.581 -3.450 -0.060 RESID 234 (K): -1.218 -0.033 ----- ----- ----- 0.160 RESID 235 (Q): 0.725 -0.133 ----- -2.365 -3.361 0.446 RESID 236 (L): 1.012 0.061 ----- -1.671 -2.145 0.414 RESID 237 (E): 4.434 -0.081 ----- -0.971 -1.924 0.646 RESID 238 (Q): 2.192 -0.135 ----- -1.728 -2.603 0.551 RESID 239 (D): -2.413 -0.048 ----- -1.531 -2.848 0.867 RESID 240 (T): -3.247 -0.082 ----- -2.834 -0.810 0.091 RESID 241 (G): -0.697 ----- ----- -2.240 ----- 0.252 RESID 242 (C): -1.603 0.246 ----- -3.578 ----- 0.142 RESID 243 (K): -1.369 0.070 ----- -3.397 -1.300 0.016 RESID 244 (I): -2.908 0.243 ----- ----- -2.637 0.749 RESID 245 (M): -2.054 0.202 ----- 1.616 ----- 0.257 RESID 246 (V): 5.461 -0.173 ----- -0.452 -5.859 1.969 RESID 247 (R): 5.233 -0.335 ----- -2.942 ----- 0.622 RESID 248 (G): ----- ----- ----- -4.685 ----- 1.240 RESID 249 (K): 0.605 0.044 ----- -1.758 -2.592 0.878 RESID 250 (G): ----- ----- ----- -3.495 ----- 0.696 RESID 251 (S): -0.839 -0.500 ----- -1.655 -3.043 0.290 RESID 252 (M): 1.775 0.481 ----- -2.826 -1.272 0.540 RESID 253 (R): 3.775 -0.258 ----- -0.746 -2.274 0.372 RESID 254 (D): 0.299 ----- ----- ----- -1.990 -0.644 RESID 255 (K): 7.457 -0.309 ----- -0.411 -2.421 0.514 RESID 256 (S): 1.195 0.005 ----- -3.297 -2.848 0.046 RESID 257 (K): 5.734 -0.080 ----- -1.433 -2.504 -0.267 RESID 258 (E): 0.520 -0.248 ----- ----- -2.515 0.429 RESID 259 (S): -2.680 0.185 ----- -0.789 -1.243 -0.588 RESID 260 (A): 1.500 2.010 ----- -0.901 -3.681 0.641 RESID 263 (G): 4.916 ----- ----- -1.561 ----- 0.844 RESID 264 (K): -0.363 0.106 ----- -4.602 ----- -0.559 RESID 265 (A): -0.180 -0.417 ----- -0.400 -5.625 0.089 RESID 266 (N): -2.055 -0.045 ----- -1.883 -3.362 0.084 RESID 267 (W): 4.641 -0.457 ----- 1.405 -2.498 0.438 RESID 268 (E): -3.291 -0.267 ----- ----- ----- 0.603 RESID 269 (H): -1.176 0.275 ----- -2.318 0.068 -0.449 RESID 270 (L): 4.212 -0.302 ----- -2.136 ----- -0.451 RESID 271 (E): 1.687 0.157 ----- -2.461 -2.139 -0.486 RESID 272 (D): 0.076 0.266 ----- -5.304 -1.228 0.623 RESID 273 (D): 1.472 0.183 ----- -1.917 -2.202 0.033 RESID 274 (L): 2.583 0.159 ----- -2.324 -0.322 0.017 RESID 275 (H): 2.488 0.191 ----- -1.629 -4.447 0.023 RESID 276 (V): -0.200 0.009 ----- -2.581 ----- 0.369 RESID 277 (L): 1.316 -0.420 ----- ----- -4.971 0.573 RESID 278 (V): -0.059 0.040 ----- -3.241 ----- 0.550 RESID 279 (Q): -1.169 0.119 ----- -3.418 -1.821 0.073 RESID 280 (C): 3.505 -0.097 ----- ----- -2.476 -0.176 RESID 281 (E): 4.467 0.552 ----- -3.216 -3.535 -0.323 RESID 282 (D): 1.830 -0.198 ----- ----- -3.945 0.684 RESID 283 (T): -0.563 0.087 ----- ----- -2.440 2.125 RESID 284 (E): 2.381 0.107 ----- -1.537 -1.665 0.044 RESID 285 (N): 1.543 -0.245 ----- -1.106 -4.088 0.300 RESID 286 (R): 0.621 -0.149 ----- -2.021 ----- 0.128 RESID 287 (V): -2.893 -0.056 ----- -1.887 -2.821 0.230 RESID 288 (H): 0.966 -0.128 ----- -2.175 -3.825 0.046 RESID 289 (I): 0.944 0.021 ----- -3.404 -1.619 -0.822 RESID 290 (K): 1.344 -0.069 ----- -2.174 -1.259 0.293 RESID 291 (L): -1.921 -0.044 ----- -2.144 -1.473 0.626 RESID 292 (Q): -0.790 -0.170 ----- -1.585 -2.557 -0.742 RESID 293 (A): -1.108 -0.084 ----- -2.121 -3.255 -0.074 RESID 294 (A): -0.953 0.046 ----- -2.061 -1.335 0.058 RESID 295 (L): 3.021 -0.282 ----- -2.049 -2.184 0.989 RESID 296 (E): -1.935 -0.031 ----- -2.433 -2.156 0.032 RESID 297 (Q): -1.252 -0.130 ----- -1.751 ----- -0.250 RESID 298 (V): 1.926 -0.405 ----- -1.143 -2.319 0.929 RESID 299 (K): -1.936 -0.302 ----- -1.407 -2.720 0.603 RESID 300 (K): -0.847 -0.096 ----- -1.871 -2.372 -0.435 RESID 301 (L): -0.522 -0.050 ----- -1.398 -3.153 -0.024 RESID 302 (L): -0.754 -0.123 ----- -2.982 ----- 0.206 RESID 303 (I): -1.092 -0.049 ----- -2.810 -2.378 -0.605 RESID 304 (P): ----- -0.690 ----- -2.300 -3.088 ----- RESID 305 (A): 4.840 -0.091 ----- -2.038 -3.984 -0.137 RESID 306 (P): ----- -0.092 ----- -1.678 -3.045 ----- RESID 307 (E): 3.217 -0.001 ----- -1.601 -2.267 0.243 RESID 308 (G): -0.903 ----- ----- -2.811 ----- -0.862 RESID 309 (T): -1.337 ----- ----- ----- -2.349 0.144 RESID 310 (D): 2.514 -0.287 ----- ----- -5.466 0.688 RESID 311 (E): 4.135 -0.280 ----- -1.855 -2.924 -0.445 RESID 312 (L): -2.105 -0.031 ----- -1.755 -2.862 -0.048 RESID 313 (K): 3.428 0.155 ----- -2.798 ----- -0.993 RESID 314 (R): -0.313 -0.474 ----- -1.256 -3.020 -0.402 RESID 315 (K): -2.282 -0.084 ----- ----- -2.246 -0.341 RESID 316 (Q): 1.116 -0.184 ----- -2.244 ----- 0.560 RESID 317 (L): -2.674 -0.341 ----- -1.879 ----- 0.719 RESID 318 (M): 4.060 -0.174 ----- ----- -1.661 0.449 RESID 319 (E): 0.399 -0.259 ----- -1.581 -3.630 0.935 RESID 320 (L): -1.093 -0.294 ----- -2.958 -1.486 0.507 RESID 321 (A): -1.591 -0.133 ----- -3.897 -3.346 -0.637 RESID 322 (I): 3.181 -0.383 ----- 0.712 -2.019 0.777 RESID 323 (I): 1.156 -0.095 ----- -1.681 -2.511 0.296 RESID 324 (N): -0.745 -0.057 ----- ----- -2.603 0.404 RESID 325 (G): 2.694 ----- ----- -2.094 ----- 0.051 RESID 326 (T): -5.571 0.152 ----- -2.106 ----- 1.019 RESID 327 (Y): 1.685 -0.292 ----- -0.644 -2.395 -0.205 RESID 328 (R): 9.271 -0.140 ----- -2.766 -2.214 0.485 RESID 329 (P): ----- -0.372 ----- -2.891 -2.927 ----- RESID 330 (M): -3.350 -0.018 ----- -3.496 -2.517 -0.358 RESID 331 (K): -2.641 -0.648 ----- -1.759 -4.387 -0.650 RESID 332 (S): 3.537 -0.310 ----- ----- -4.070 -0.292 RESID 333 (P): ----- -0.166 ----- -2.150 -3.904 ----- RESID 334 (N): 2.340 0.074 ----- -4.878 -2.268 -0.112 RESID 335 (P): ----- -0.190 ----- -2.877 ----- ----- DATA CS_STAT_INFO N RMS: 2.773 ppm Count: 126 Average Difference: -0.511 +/- 2.736 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 145 Average Difference: 0.024 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.406 ppm Count: 120 Average Difference: 2.156 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 2.854 ppm Count: 107 Average Difference: 2.608 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 128 Average Difference: -0.167 +/- 0.556 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 196 (P): HA 4.520 4.520 4.557 -0.037 RESID 196 (P): CA 59.450 59.450 62.307 -2.857 RESID 196 (P): CB 29.740 29.740 32.591 -2.851 RESID 197 (E): N 120.775 120.775 118.957 1.818 RESID 197 (E): HA 4.403 4.403 4.447 -0.044 RESID 197 (E): CA 52.272 52.272 54.502 -2.230 RESID 197 (E): CB 26.014 26.014 28.549 -2.534 RESID 197 (E): H 8.420 8.420 8.532 -0.112 RESID 198 (P): HA 4.293 4.293 4.264 0.029 RESID 198 (P): CA 61.523 61.523 63.514 -1.992 RESID 198 (P): CB 29.844 29.844 32.099 -2.255 RESID 199 (A): N 123.905 123.905 125.042 -1.137 RESID 199 (A): HA 4.548 4.548 4.247 0.301 RESID 199 (A): CA 49.701 49.701 53.304 -3.603 RESID 199 (A): CB 18.693 18.693 19.712 -1.018 RESID 199 (A): H 7.598 7.598 8.717 -1.119 RESID 200 (G): N 109.462 109.462 105.200 4.262 RESID 200 (G): CA 41.807 41.807 44.812 -3.005 RESID 200 (G): H 8.490 8.490 8.104 0.386 RESID 201 (D): N 119.091 119.091 119.256 -0.165 RESID 201 (D): HA 4.594 4.594 4.862 -0.268 RESID 201 (D): CA 51.689 51.689 52.603 -0.914 RESID 201 (D): CB 39.128 39.128 42.174 -3.046 RESID 201 (D): H 8.568 8.568 7.780 0.788 RESID 202 (M): N 119.572 119.572 121.048 -1.476 RESID 202 (M): HA 4.245 4.245 4.533 -0.288 RESID 202 (M): CA 53.090 53.090 54.556 -1.466 RESID 202 (M): CB 30.395 30.395 32.491 -2.096 RESID 202 (M): H 8.448 8.448 8.256 0.192 RESID 203 (I): N 123.952 123.952 123.852 0.100 RESID 203 (I): HA 4.514 4.514 4.527 -0.013 RESID 203 (I): CA 57.199 57.199 58.755 -1.556 RESID 203 (I): CB 38.868 38.868 40.812 -1.944 RESID 203 (I): H 8.761 8.761 8.877 -0.116 RESID 204 (S): N 116.306 116.306 117.642 -1.336 RESID 204 (S): HA 5.443 5.443 5.420 0.023 RESID 204 (S): CA 53.196 53.196 56.906 -3.710 RESID 204 (S): CB 61.597 61.597 64.949 -3.352 RESID 204 (S): H 8.031 8.031 8.249 -0.218 RESID 205 (I): N 126.202 126.202 126.658 -0.456 RESID 205 (I): HA 4.587 4.587 4.717 -0.130 RESID 205 (I): CA 57.379 57.379 60.655 -3.276 RESID 205 (I): H 8.885 8.885 8.992 -0.107 RESID 206 (T): N 117.531 117.531 116.584 0.947 RESID 206 (T): HA 5.401 5.401 5.080 0.321 RESID 206 (T): CA 57.951 57.951 60.682 -2.731 RESID 206 (T): CB 69.033 69.033 70.542 -1.509 RESID 206 (T): H 8.191 8.191 8.218 -0.027 RESID 207 (E): N 125.429 125.429 123.648 1.781 RESID 207 (E): HA 4.665 4.665 4.735 -0.070 RESID 207 (E): CA 52.426 52.426 54.188 -1.762 RESID 207 (E): CB 31.341 31.341 33.137 -1.796 RESID 207 (E): H 9.087 9.087 8.488 0.599 RESID 208 (K): N 123.082 123.082 124.109 -1.027 RESID 208 (K): HA 5.125 5.125 4.917 0.208 RESID 208 (K): CA 52.331 52.331 54.920 -2.589 RESID 208 (K): CB 32.992 32.992 33.274 -0.282 RESID 208 (K): H 8.512 8.512 8.534 -0.022 RESID 209 (I): N 125.011 125.011 127.653 -2.642 RESID 209 (I): HA 4.402 4.402 4.424 -0.022 RESID 209 (I): CA 56.865 56.865 60.589 -3.724 RESID 209 (I): CB 38.232 38.232 40.655 -2.423 RESID 209 (I): H 9.013 9.013 9.083 -0.070 RESID 210 (Y): N 126.042 126.042 126.768 -0.726 RESID 210 (Y): HA 4.409 4.409 4.464 -0.055 RESID 210 (Y): CA 58.038 58.038 59.141 -1.103 RESID 210 (Y): CB 35.578 35.578 39.359 -3.781 RESID 210 (Y): H 9.007 9.007 8.682 0.325 RESID 211 (V): N 122.127 122.127 123.383 -1.256 RESID 211 (V): HA 3.972 3.972 4.002 -0.030 RESID 211 (V): CA 56.961 56.961 60.350 -3.389 RESID 211 (V): CB 30.205 30.205 32.036 -1.831 RESID 211 (V): H 7.831 7.831 8.263 -0.432 RESID 212 (P): HA 5.042 5.042 4.564 0.478 RESID 212 (P): CA 60.929 60.929 62.835 -1.906 RESID 212 (P): CB 25.418 25.418 30.037 -4.619 RESID 213 (K): N 124.972 124.972 119.095 5.877 RESID 213 (K): HA 4.243 4.243 4.399 -0.156 RESID 213 (K): CA 55.431 55.431 58.519 -3.087 RESID 213 (K): CB 30.209 30.209 31.054 -0.845 RESID 213 (K): H 8.568 8.568 7.878 0.690 RESID 214 (N): N 115.132 115.132 116.597 -1.465 RESID 214 (N): HA 4.461 4.461 4.655 -0.194 RESID 214 (N): CA 52.661 52.661 55.256 -2.595 RESID 214 (N): CB 35.061 35.061 38.224 -3.163 RESID 214 (N): H 8.696 8.696 8.349 0.347 RESID 215 (E): N 118.788 118.788 117.460 1.328 RESID 215 (E): HA 3.974 3.974 4.249 -0.275 RESID 215 (E): CA 55.537 55.537 56.876 -1.339 RESID 215 (E): CB 28.048 28.048 30.348 -2.300 RESID 215 (E): H 7.708 7.708 8.173 -0.465 RESID 216 (Y): N 115.941 115.941 118.440 -2.499 RESID 216 (Y): HA 5.075 5.075 5.139 -0.064 RESID 216 (Y): CA 52.336 52.336 55.123 -2.787 RESID 216 (Y): CB 36.207 36.207 38.249 -2.042 RESID 216 (Y): H 7.333 7.333 7.506 -0.173 RESID 217 (P): HA 4.723 4.723 4.785 -0.062 RESID 217 (P): CB 29.600 29.600 31.990 -2.390 RESID 218 (D): N 116.369 116.369 117.219 -0.850 RESID 218 (D): HA 4.806 4.806 4.719 0.087 RESID 218 (D): CB 38.614 38.614 40.856 -2.242 RESID 218 (D): H 8.612 8.612 8.328 0.284 RESID 219 (Y): N 122.283 122.283 121.391 0.892 RESID 219 (Y): HA 4.200 4.200 4.478 -0.278 RESID 219 (Y): CA 55.811 55.811 57.966 -2.155 RESID 219 (Y): CB 37.281 37.281 40.532 -3.251 RESID 219 (Y): H 7.482 7.482 7.786 -0.304 RESID 220 (N): N 126.813 126.813 122.047 4.766 RESID 220 (N): HA 4.665 4.665 4.810 -0.145 RESID 220 (N): CA 48.256 48.256 51.140 -2.884 RESID 220 (N): CB 33.860 33.860 37.539 -3.679 RESID 220 (N): H 8.305 8.305 7.499 0.806 RESID 221 (F): N 124.085 124.085 122.664 1.421 RESID 221 (F): HA 4.009 4.009 4.519 -0.510 RESID 221 (F): CA 59.829 59.829 60.813 -0.984 RESID 221 (F): H 8.037 8.037 8.862 -0.825 RESID 222 (V): N 116.566 116.566 119.857 -3.291 RESID 222 (V): HA 3.094 3.094 3.638 -0.544 RESID 222 (V): CA 65.205 65.205 66.355 -1.150 RESID 222 (V): CB 29.151 29.151 31.204 -2.053 RESID 222 (V): H 8.198 8.198 8.089 0.109 RESID 223 (G): N 102.649 102.649 106.185 -3.536 RESID 223 (G): CA 43.339 43.339 46.367 -3.028 RESID 223 (G): H 7.674 7.674 8.441 -0.767 RESID 224 (R): N 119.227 119.227 120.924 -1.697 RESID 224 (R): HA 4.188 4.188 4.239 -0.051 RESID 224 (R): CA 54.847 54.847 57.698 -2.851 RESID 224 (R): H 6.626 6.626 7.352 -0.726 RESID 225 (I): N 116.401 116.401 118.377 -1.976 RESID 225 (I): HA 3.611 3.611 3.964 -0.353 RESID 225 (I): CA 60.810 60.810 63.404 -2.594 RESID 225 (I): CB 36.034 36.034 38.754 -2.720 RESID 225 (I): H 7.353 7.353 8.280 -0.927 RESID 226 (L): N 113.863 113.863 115.737 -1.874 RESID 226 (L): HA 3.817 3.817 4.306 -0.489 RESID 226 (L): CA 54.884 54.884 55.029 -0.145 RESID 226 (L): CB 38.696 38.696 42.586 -3.890 RESID 226 (L): H 7.466 7.466 7.508 -0.042 RESID 227 (G): N 105.825 105.825 105.841 -0.016 RESID 227 (G): CA 41.976 41.976 44.280 -2.304 RESID 227 (G): H 7.998 7.998 7.526 0.472 RESID 228 (P): HA 4.587 4.587 4.507 0.080 RESID 228 (P): CA 60.393 60.393 63.111 -2.719 RESID 228 (P): CB 28.263 28.263 31.737 -3.474 RESID 229 (R): N 122.741 122.741 121.830 0.911 RESID 229 (R): HA 4.157 4.157 3.860 0.297 RESID 229 (R): CA 53.711 53.711 56.932 -3.221 RESID 229 (R): H 11.042 11.042 9.062 1.980 RESID 230 (G): N 105.308 105.308 103.520 1.788 RESID 230 (G): CA 43.870 43.870 45.578 -1.708 RESID 230 (G): H 7.963 7.963 8.068 -0.105 RESID 231 (M): N 115.436 115.436 119.729 -4.293 RESID 231 (M): HA 4.060 4.060 4.108 -0.048 RESID 231 (M): CB 30.186 30.186 32.666 -2.480 RESID 231 (M): H 8.273 8.273 8.340 -0.067 RESID 232 (T): N 120.097 120.097 114.405 5.692 RESID 232 (T): HA 4.064 4.064 4.218 -0.154 RESID 232 (T): CA 64.205 64.205 65.822 -1.617 RESID 232 (T): CB 64.934 64.934 68.439 -3.505 RESID 232 (T): H 8.243 8.243 7.907 0.336 RESID 233 (A): N 128.050 128.050 124.864 3.186 RESID 233 (A): HA 3.983 3.983 4.202 -0.219 RESID 233 (A): CA 53.223 53.223 54.775 -1.552 RESID 233 (A): CB 15.405 15.405 18.685 -3.280 RESID 233 (A): H 7.596 7.596 7.578 0.018 RESID 234 (K): N 116.387 116.387 117.444 -1.057 RESID 234 (K): HA 4.178 4.178 4.287 -0.109 RESID 234 (K): H 8.600 8.600 7.842 0.758 RESID 235 (Q): N 120.486 120.486 119.048 1.438 RESID 235 (Q): HA 3.995 3.995 4.124 -0.129 RESID 235 (Q): CA 56.028 56.028 58.228 -2.200 RESID 235 (Q): CB 25.560 25.560 28.777 -3.217 RESID 235 (Q): H 8.021 8.021 7.567 0.454 RESID 236 (L): N 121.862 121.862 120.847 1.015 RESID 236 (L): HA 4.255 4.255 4.138 0.117 RESID 236 (L): CA 55.757 55.757 57.662 -1.905 RESID 236 (L): CB 39.622 39.622 41.770 -2.148 RESID 236 (L): H 7.971 7.971 7.621 0.350 RESID 237 (E): N 122.004 122.004 117.600 4.404 RESID 237 (E): HA 4.174 4.174 4.278 -0.104 RESID 237 (E): CA 57.396 57.396 58.327 -0.931 RESID 237 (E): CB 27.425 27.425 29.380 -1.955 RESID 237 (E): H 8.571 8.571 7.971 0.600 RESID 238 (Q): N 120.043 120.043 117.089 2.954 RESID 238 (Q): HA 4.060 4.060 4.186 -0.126 RESID 238 (Q): CA 56.174 56.174 57.610 -1.436 RESID 238 (Q): CB 25.974 25.974 28.683 -2.709 RESID 238 (Q): H 8.168 8.168 7.577 0.591 RESID 239 (D): N 118.520 118.520 120.412 -1.892 RESID 239 (D): HA 4.489 4.489 4.587 -0.098 RESID 239 (D): CA 54.491 54.491 56.364 -1.873 RESID 239 (D): CB 38.590 38.590 41.719 -3.129 RESID 239 (D): H 8.830 8.830 7.754 1.076 RESID 240 (T): N 105.737 105.737 110.302 -4.565 RESID 240 (T): HA 4.462 4.462 4.462 0.000 RESID 240 (T): CA 59.548 59.548 62.676 -3.128 RESID 240 (T): CB 70.045 70.045 70.334 -0.289 RESID 240 (T): H 7.927 7.927 7.983 -0.056 RESID 241 (G): N 111.220 111.220 111.798 -0.578 RESID 241 (G): CA 43.996 43.996 46.079 -2.083 RESID 241 (G): H 8.273 8.273 7.995 0.278 RESID 242 (C): N 117.075 117.075 118.286 -1.211 RESID 242 (C): HA 4.975 4.975 4.838 0.137 RESID 242 (C): CA 55.698 55.698 58.809 -3.111 RESID 242 (C): H 7.609 7.609 7.430 0.179 RESID 243 (K): N 120.980 120.980 121.386 -0.406 RESID 243 (K): HA 4.628 4.628 4.558 0.070 RESID 243 (K): CA 52.337 52.337 55.205 -2.868 RESID 243 (K): CB 32.166 32.166 33.395 -1.229 RESID 243 (K): H 8.800 8.800 8.662 0.138 RESID 244 (I): N 124.101 124.101 126.233 -2.132 RESID 244 (I): HA 4.893 4.893 4.474 0.419 RESID 244 (I): CB 37.021 37.021 39.511 -2.490 RESID 244 (I): H 9.368 9.368 8.551 0.817 RESID 245 (M): N 124.778 124.778 127.248 -2.470 RESID 245 (M): HA 4.895 4.895 4.741 0.154 RESID 245 (M): CA 56.592 56.592 55.040 1.552 RESID 245 (M): H 8.938 8.938 8.463 0.475 RESID 246 (V): N 128.323 128.323 122.524 5.799 RESID 246 (V): HA 4.519 4.519 4.964 -0.445 RESID 246 (V): CA 60.826 60.826 60.966 -0.140 RESID 246 (V): CB 27.942 27.942 34.665 -6.723 RESID 246 (V): H 10.519 10.519 8.412 2.107 RESID 247 (R): N 131.251 131.251 123.296 7.955 RESID 247 (R): HA 4.564 4.564 4.961 -0.397 RESID 247 (R): CA 50.885 50.885 54.255 -3.370 RESID 247 (R): H 8.823 8.823 8.602 0.221 RESID 248 (G): CA 40.579 40.579 45.280 -4.701 RESID 248 (G): H 9.651 9.651 7.943 1.708 RESID 249 (K): N 121.902 121.902 122.927 -1.025 RESID 249 (K): HA 4.175 4.175 4.073 0.102 RESID 249 (K): CA 56.147 56.147 58.278 -2.131 RESID 249 (K): CB 30.081 30.081 32.537 -2.456 RESID 249 (K): H 9.021 9.021 8.123 0.898 RESID 250 (G): CA 42.573 42.573 45.532 -2.959 RESID 250 (G): H 9.642 9.642 8.496 1.146 RESID 251 (S): N 114.341 114.341 116.077 -1.736 RESID 251 (S): HA 4.010 4.010 4.531 -0.521 RESID 251 (S): CA 57.346 57.346 59.323 -1.977 RESID 251 (S): CB 60.867 60.867 63.393 -2.526 RESID 251 (S): H 8.394 8.394 8.144 0.250 RESID 252 (M): N 120.894 120.894 119.720 1.174 RESID 252 (M): HA 4.912 4.912 4.787 0.125 RESID 252 (M): CA 52.648 52.648 54.017 -1.369 RESID 252 (M): CB 31.516 31.516 31.298 0.218 RESID 252 (M): H 8.069 8.069 7.787 0.282 RESID 253 (R): N 123.655 123.655 119.781 3.874 RESID 253 (R): HA 4.161 4.161 4.135 0.026 RESID 253 (R): CA 55.130 55.130 58.017 -2.887 RESID 253 (R): CB 27.905 27.905 29.590 -1.685 RESID 253 (R): H 8.603 8.603 7.910 0.693 RESID 254 (D): N 118.471 118.471 118.977 -0.506 RESID 254 (D): CB 38.398 38.398 39.937 -1.539 RESID 254 (D): H 8.131 8.131 7.811 0.320 RESID 255 (K): N 124.590 124.590 116.221 8.369 RESID 255 (K): HA 4.215 4.215 3.907 0.308 RESID 255 (K): CA 55.313 55.313 57.394 -2.081 RESID 255 (K): CB 29.873 29.873 29.867 0.006 RESID 255 (K): H 8.484 8.484 8.044 0.440 RESID 256 (S): N 116.799 116.799 113.747 3.052 RESID 256 (S): HA 4.335 4.335 4.075 0.260 RESID 256 (S): CA 57.958 57.958 60.879 -2.921 RESID 256 (S): CB 60.238 60.238 63.264 -3.026 RESID 256 (S): H 8.425 8.425 7.974 0.451 RESID 257 (K): N 123.862 123.862 115.588 8.274 RESID 257 (K): HA 4.135 4.135 4.519 -0.384 RESID 257 (K): CA 55.503 55.503 55.293 0.210 RESID 257 (K): CB 30.002 30.002 31.320 -1.319 RESID 257 (K): H 7.896 7.896 7.611 0.285 RESID 258 (E): N 121.213 121.213 120.805 0.408 RESID 258 (E): HA 4.039 4.039 4.230 -0.191 RESID 258 (E): CB 27.541 27.541 30.015 -2.474 RESID 258 (E): H 8.088 8.088 7.743 0.345 RESID 259 (S): N 113.805 113.805 113.410 0.395 RESID 259 (S): HA 4.180 4.180 4.665 -0.485 RESID 259 (S): CA 57.840 57.840 57.284 0.556 RESID 259 (S): CB 60.505 60.505 65.972 -5.467 RESID 259 (S): H 8.088 8.088 7.439 0.649 RESID 260 (A): N 122.760 122.760 122.041 0.719 RESID 260 (A): HA 4.139 4.139 4.818 -0.679 RESID 260 (A): CA 50.798 50.798 51.663 -0.866 RESID 260 (A): CB 15.881 15.881 20.935 -5.054 RESID 260 (A): H 7.727 7.727 8.235 -0.508 RESID 263 (G): N 112.290 112.290 111.688 0.602 RESID 263 (G): CA 42.713 42.713 44.596 -1.883 RESID 263 (G): H 8.937 8.937 8.327 0.610 RESID 264 (K): N 120.287 120.287 121.455 -1.168 RESID 264 (K): HA 4.361 4.361 4.594 -0.233 RESID 264 (K): CA 52.901 52.901 55.233 -2.332 RESID 264 (K): H 7.859 7.859 8.152 -0.293 RESID 265 (A): N 125.635 125.635 125.352 0.283 RESID 265 (A): HA 4.207 4.207 4.847 -0.640 RESID 265 (A): CA 50.709 50.709 51.871 -1.162 RESID 265 (A): CB 15.840 15.840 21.690 -5.850 RESID 265 (A): H 8.433 8.433 8.500 -0.067 RESID 266 (N): N 115.845 115.845 116.861 -1.016 RESID 266 (N): HA 4.576 4.576 4.867 -0.291 RESID 266 (N): CA 52.589 52.589 54.352 -1.763 RESID 266 (N): CB 35.424 35.424 39.123 -3.699 RESID 266 (N): H 8.666 8.666 8.950 -0.284 RESID 267 (W): N 120.265 120.265 114.345 5.920 RESID 267 (W): HA 4.581 4.581 4.948 -0.367 RESID 267 (W): CA 54.477 54.477 56.066 -1.589 RESID 267 (W): CB 25.853 25.853 30.183 -4.330 RESID 267 (W): H 8.107 8.107 7.990 0.117 RESID 268 (E): N 117.073 117.073 119.248 -2.175 RESID 268 (E): HA 4.100 4.100 4.350 -0.250 RESID 268 (E): H 8.122 8.122 7.755 0.367 RESID 269 (H): N 117.078 117.078 119.910 -2.832 RESID 269 (H): HA 4.615 4.615 4.251 0.364 RESID 269 (H): CA 54.621 54.621 56.219 -1.599 RESID 269 (H): CB 28.133 28.133 28.235 -0.102 RESID 269 (H): H 8.123 8.123 8.522 -0.399 RESID 270 (L): N 119.587 119.587 120.972 -1.385 RESID 270 (L): HA 4.078 4.078 4.092 -0.014 RESID 270 (L): CA 53.396 53.396 57.533 -4.137 RESID 270 (L): H 7.414 7.414 8.501 -1.087 RESID 271 (E): N 116.068 116.068 115.226 0.842 RESID 271 (E): HA 4.426 4.426 4.045 0.381 RESID 271 (E): CA 53.353 53.353 57.172 -3.819 RESID 271 (E): CB 27.355 27.355 28.403 -1.048 RESID 271 (E): H 7.823 7.823 8.578 -0.755 RESID 272 (D): N 121.904 121.904 116.488 5.416 RESID 272 (D): HA 4.954 4.954 4.926 0.028 RESID 272 (D): CA 49.338 49.338 52.906 -3.568 RESID 272 (D): CB 40.693 40.693 43.912 -3.219 RESID 272 (D): H 8.203 8.203 7.825 0.378 RESID 273 (D): N 121.414 121.414 120.948 0.466 RESID 273 (D): HA 4.834 4.834 4.796 0.038 RESID 273 (D): CA 52.365 52.365 54.092 -1.727 RESID 273 (D): CB 39.709 39.709 42.005 -2.296 RESID 273 (D): H 8.676 8.676 8.654 0.022 RESID 274 (L): N 122.979 122.979 120.009 2.970 RESID 274 (L): HA 4.630 4.630 4.630 -0.000 RESID 274 (L): CA 54.081 54.081 55.901 -1.820 RESID 274 (L): CB 39.565 39.565 40.660 -1.095 RESID 274 (L): H 8.482 8.482 8.592 -0.110 RESID 275 (H): N 123.752 123.752 121.420 2.332 RESID 275 (H): HA 5.149 5.149 4.871 0.278 RESID 275 (H): CA 52.690 52.690 54.436 -1.746 RESID 275 (H): CB 28.687 28.687 33.306 -4.619 RESID 275 (H): H 9.203 9.203 9.144 0.059 RESID 276 (V): N 118.465 118.465 118.972 -0.507 RESID 276 (V): HA 4.609 4.609 4.822 -0.213 RESID 276 (V): CA 57.835 57.835 60.413 -2.578 RESID 276 (V): H 9.069 9.069 8.893 0.176 RESID 277 (L): N 127.820 127.820 126.211 1.609 RESID 277 (L): HA 5.139 5.139 5.506 -0.367 RESID 277 (L): CB 42.009 42.009 46.716 -4.707 RESID 277 (L): H 9.537 9.537 8.933 0.604 RESID 278 (V): N 124.227 124.227 123.386 0.841 RESID 278 (V): HA 4.855 4.855 4.872 -0.017 RESID 278 (V): CA 58.076 58.076 61.162 -3.086 RESID 278 (V): H 8.849 8.849 8.536 0.313 RESID 279 (Q): N 126.897 126.897 127.594 -0.697 RESID 279 (Q): HA 5.404 5.404 5.168 0.236 RESID 279 (Q): CA 51.082 51.082 54.490 -3.408 RESID 279 (Q): CB 30.449 30.449 32.111 -1.662 RESID 279 (Q): H 8.982 8.982 8.762 0.220 RESID 280 (C): N 125.882 125.882 122.622 3.260 RESID 280 (C): HA 4.689 4.689 4.892 -0.203 RESID 280 (C): CB 28.581 28.581 30.532 -1.951 RESID 280 (C): H 8.965 8.965 9.167 -0.202 RESID 281 (E): N 128.541 128.541 126.102 2.439 RESID 281 (E): HA 5.693 5.693 5.120 0.573 RESID 281 (E): CA 51.662 51.662 54.776 -3.114 RESID 281 (E): CB 29.476 29.476 32.890 -3.414 RESID 281 (E): H 8.419 8.419 8.588 -0.169 RESID 282 (D): N 124.692 124.692 121.962 2.730 RESID 282 (D): HA 4.723 4.723 4.867 -0.144 RESID 282 (D): CB 40.341 40.341 43.603 -3.262 RESID 282 (D): H 8.868 8.868 8.182 0.686 RESID 283 (T): N 112.725 112.725 113.237 -0.512 RESID 283 (T): HA 4.723 4.723 4.680 0.043 RESID 283 (T): CB 67.165 67.165 69.676 -2.511 RESID 283 (T): H 10.519 10.519 8.354 2.165 RESID 284 (E): N 122.988 122.988 120.544 2.444 RESID 284 (E): HA 3.999 3.999 3.921 0.078 RESID 284 (E): CA 57.597 57.597 59.029 -1.432 RESID 284 (E): CB 27.567 27.567 29.317 -1.750 RESID 284 (E): H 9.108 9.108 9.023 0.085 RESID 285 (N): N 113.320 113.320 111.896 1.424 RESID 285 (N): HA 4.562 4.562 4.786 -0.224 RESID 285 (N): CA 51.484 51.484 52.651 -1.167 RESID 285 (N): CB 34.389 34.389 38.762 -4.373 RESID 285 (N): H 8.281 8.281 8.035 0.246 RESID 286 (R): N 118.847 118.847 118.119 0.728 RESID 286 (R): HA 4.393 4.393 4.536 -0.143 RESID 286 (R): CA 54.707 54.707 56.467 -1.760 RESID 286 (R): H 7.847 7.847 7.744 0.103 RESID 287 (V): N 118.440 118.440 121.657 -3.217 RESID 287 (V): HA 3.697 3.697 3.730 -0.033 RESID 287 (V): CA 63.027 63.027 65.030 -2.003 RESID 287 (V): CB 28.764 28.764 31.622 -2.857 RESID 287 (V): H 8.353 8.353 8.113 0.240 RESID 288 (H): N 119.101 119.101 118.300 0.801 RESID 288 (H): HA 4.285 4.285 4.353 -0.068 RESID 288 (H): CA 56.820 56.820 59.171 -2.351 RESID 288 (H): CB 25.934 25.934 29.532 -3.598 RESID 288 (H): H 8.090 8.090 8.096 -0.006 RESID 289 (I): N 121.103 121.103 120.351 0.752 RESID 289 (I): HA 3.738 3.738 3.748 -0.010 RESID 289 (I): CA 61.959 61.959 65.294 -3.335 RESID 289 (I): CB 35.986 35.986 37.710 -1.724 RESID 289 (I): H 7.320 7.320 8.011 -0.691 RESID 290 (K): N 120.504 120.504 118.978 1.526 RESID 290 (K): HA 4.010 4.010 4.096 -0.086 RESID 290 (K): CA 57.206 57.206 59.159 -1.953 RESID 290 (K): CB 31.015 31.015 32.354 -1.339 RESID 290 (K): H 7.804 7.804 7.579 0.225 RESID 291 (L): N 119.933 119.933 122.757 -2.824 RESID 291 (L): HA 4.102 4.102 4.098 0.004 RESID 291 (L): CA 55.616 55.616 57.761 -2.145 RESID 291 (L): CB 39.739 39.739 41.860 -2.121 RESID 291 (L): H 8.192 8.192 7.559 0.633 RESID 292 (Q): N 116.950 116.950 117.439 -0.489 RESID 292 (Q): HA 3.929 3.929 4.037 -0.108 RESID 292 (Q): CA 56.535 56.535 58.544 -2.009 RESID 292 (Q): CB 25.256 25.256 28.214 -2.958 RESID 292 (Q): H 8.014 8.014 8.459 -0.445 RESID 293 (A): N 120.597 120.597 121.184 -0.587 RESID 293 (A): HA 4.232 4.232 4.305 -0.073 RESID 293 (A): CA 52.279 52.279 54.401 -2.122 RESID 293 (A): CB 15.245 15.245 18.491 -3.247 RESID 293 (A): H 7.565 7.565 7.554 0.011 RESID 294 (A): N 121.033 121.033 122.248 -1.215 RESID 294 (A): HA 4.073 4.073 4.067 0.006 RESID 294 (A): CA 53.013 53.013 54.989 -1.976 RESID 294 (A): CB 17.471 17.471 18.912 -1.440 RESID 294 (A): H 7.873 7.873 7.858 0.015 RESID 295 (L): N 118.354 118.354 116.409 1.945 RESID 295 (L): HA 3.811 3.811 4.136 -0.325 RESID 295 (L): CA 55.744 55.744 57.449 -1.705 RESID 295 (L): CB 38.901 38.901 40.995 -2.094 RESID 295 (L): H 8.913 8.913 8.123 0.790 RESID 296 (E): N 116.959 116.959 119.751 -2.792 RESID 296 (E): HA 3.962 3.962 4.048 -0.086 RESID 296 (E): CA 56.782 56.782 59.147 -2.365 RESID 296 (E): CB 26.745 26.745 29.375 -2.630 RESID 296 (E): H 7.982 7.982 7.897 0.085 RESID 297 (Q): N 116.810 116.810 117.499 -0.689 RESID 297 (Q): HA 4.073 4.073 4.158 -0.085 RESID 297 (Q): CA 56.281 56.281 57.971 -1.690 RESID 297 (Q): H 7.362 7.362 7.791 -0.429 RESID 298 (V): N 119.803 119.803 116.202 3.601 RESID 298 (V): HA 3.473 3.473 3.866 -0.393 RESID 298 (V): CA 64.317 64.317 65.915 -1.598 RESID 298 (V): CB 28.926 28.926 31.460 -2.534 RESID 298 (V): H 8.416 8.416 7.543 0.873 RESID 299 (K): N 117.554 117.554 118.201 -0.647 RESID 299 (K): HA 3.733 3.733 4.168 -0.435 RESID 299 (K): CA 58.077 58.077 58.699 -0.622 RESID 299 (K): CB 29.544 29.544 32.026 -2.482 RESID 299 (K): H 8.618 8.618 7.510 1.108 RESID 300 (K): N 116.590 116.590 117.135 -0.545 RESID 300 (K): HA 4.040 4.040 4.207 -0.167 RESID 300 (K): CA 56.469 56.469 57.216 -0.747 RESID 300 (K): CB 29.910 29.910 32.556 -2.646 RESID 300 (K): H 7.196 7.196 7.624 -0.428 RESID 301 (L): N 117.551 117.551 117.631 -0.080 RESID 301 (L): HA 4.257 4.257 4.265 -0.008 RESID 301 (L): CA 53.245 53.245 55.025 -1.780 RESID 301 (L): CB 39.570 39.570 42.454 -2.884 RESID 301 (L): H 7.470 7.470 7.701 -0.231 RESID 302 (L): N 116.885 116.885 118.223 -1.338 RESID 302 (L): HA 4.376 4.376 4.451 -0.075 RESID 302 (L): CA 52.181 52.181 55.745 -3.564 RESID 302 (L): H 7.316 7.316 7.390 -0.074 RESID 303 (I): N 117.289 117.289 119.674 -2.385 RESID 303 (I): HA 4.313 4.313 4.226 0.087 RESID 303 (I): CA 55.028 55.028 57.797 -2.769 RESID 303 (I): CB 36.552 36.552 38.430 -1.878 RESID 303 (I): H 6.791 6.791 7.400 -0.609 RESID 304 (P): HA 3.586 3.586 4.323 -0.737 RESID 304 (P): CA 60.079 60.079 62.312 -2.233 RESID 304 (P): CB 28.980 28.980 31.994 -3.014 RESID 305 (A): N 126.481 126.481 121.668 4.813 RESID 305 (A): HA 4.576 4.576 4.634 -0.058 RESID 305 (A): CA 47.390 47.390 50.051 -2.661 RESID 305 (A): CB 15.595 15.595 18.369 -2.774 RESID 305 (A): H 7.742 7.742 8.293 -0.551 RESID 306 (P): HA 4.364 4.364 4.461 -0.097 RESID 306 (P): CA 60.735 60.735 62.344 -1.609 RESID 306 (P): CB 29.180 29.180 32.184 -3.004 RESID 307 (E): N 124.401 124.401 121.654 2.747 RESID 307 (E): HA 4.052 4.052 4.144 -0.092 RESID 307 (E): CA 55.918 55.918 57.136 -1.218 RESID 307 (E): CB 26.963 26.963 29.406 -2.443 RESID 307 (E): H 8.797 8.797 8.489 0.308 RESID 308 (G): N 112.042 112.042 110.720 1.322 RESID 308 (G): CA 42.933 42.933 45.812 -2.879 RESID 308 (G): H 8.135 8.135 8.735 -0.600 RESID 309 (T): N 108.826 108.826 112.847 -4.021 RESID 309 (T): CB 67.931 67.931 69.689 -1.758 RESID 309 (T): H 7.881 7.881 7.590 0.291 RESID 310 (D): N 123.569 123.569 123.269 0.300 RESID 310 (D): HA 4.441 4.441 4.830 -0.389 RESID 310 (D): CB 38.174 38.174 40.759 -2.585 RESID 310 (D): H 8.454 8.454 8.214 0.240 RESID 311 (E): N 126.501 126.501 123.780 2.721 RESID 311 (E): HA 4.140 4.140 3.995 0.145 RESID 311 (E): CA 55.684 55.684 59.058 -3.374 RESID 311 (E): CB 27.055 27.055 29.433 -2.378 RESID 311 (E): H 8.288 8.288 8.421 -0.133 RESID 312 (L): N 119.889 119.889 118.548 1.341 RESID 312 (L): HA 4.142 4.142 4.152 -0.010 RESID 312 (L): CA 55.352 55.352 57.123 -1.771 RESID 312 (L): CB 38.195 38.195 41.220 -3.025 RESID 312 (L): H 8.069 8.069 8.138 -0.069 RESID 313 (K): N 122.866 122.866 114.071 8.795 RESID 313 (K): HA 4.306 4.306 4.279 0.027 RESID 313 (K): CA 56.044 56.044 57.536 -1.492 RESID 313 (K): H 7.651 7.651 7.605 0.046 RESID 314 (R): N 118.632 118.632 121.408 -2.776 RESID 314 (R): HA 3.682 3.682 4.088 -0.406 RESID 314 (R): CA 58.003 58.003 59.299 -1.296 RESID 314 (R): CB 27.229 27.229 30.439 -3.210 RESID 314 (R): H 7.833 7.833 7.585 0.248 RESID 315 (K): N 117.264 117.264 117.680 -0.416 RESID 315 (K): HA 3.978 3.978 4.240 -0.262 RESID 315 (K): CB 29.905 29.905 32.184 -2.279 RESID 315 (K): H 7.876 7.876 8.245 -0.369 RESID 316 (Q): N 120.021 120.021 117.742 2.279 RESID 316 (Q): HA 3.968 3.968 4.356 -0.388 RESID 316 (Q): CA 56.546 56.546 57.284 -0.738 RESID 316 (Q): H 8.238 8.238 8.104 0.134 RESID 317 (L): N 116.959 116.959 120.483 -3.524 RESID 317 (L): HA 3.764 3.764 4.146 -0.382 RESID 317 (L): CA 54.973 54.973 57.144 -2.171 RESID 317 (L): H 8.283 8.283 7.805 0.478 RESID 318 (M): N 123.694 123.694 116.950 6.744 RESID 318 (M): HA 3.978 3.978 4.225 -0.247 RESID 318 (M): CB 30.412 30.412 32.264 -1.852 RESID 318 (M): H 8.317 8.317 7.567 0.750 RESID 319 (E): N 120.068 120.068 120.466 -0.398 RESID 319 (E): HA 3.782 3.782 4.107 -0.325 RESID 319 (E): CA 57.181 57.181 58.467 -1.286 RESID 319 (E): CB 26.155 26.155 29.224 -3.069 RESID 319 (E): H 8.502 8.502 7.927 0.575 RESID 320 (L): N 118.718 118.718 120.091 -1.373 RESID 320 (L): HA 3.805 3.805 4.103 -0.298 RESID 320 (L): CA 54.995 54.995 57.705 -2.710 RESID 320 (L): CB 40.486 40.486 41.862 -1.376 RESID 320 (L): H 8.579 8.579 7.749 0.830 RESID 321 (A): N 119.375 119.375 121.203 -1.828 RESID 321 (A): HA 4.134 4.134 4.263 -0.129 RESID 321 (A): CA 51.017 51.017 54.940 -3.923 RESID 321 (A): CB 14.921 14.921 18.247 -3.326 RESID 321 (A): H 6.929 6.929 7.553 -0.624 RESID 322 (I): N 120.169 120.169 117.942 2.227 RESID 322 (I): HA 3.640 3.640 3.954 -0.314 RESID 322 (I): CA 62.712 62.712 62.534 0.178 RESID 322 (I): CB 35.126 35.126 37.135 -2.009 RESID 322 (I): H 7.952 7.952 7.212 0.740 RESID 323 (I): N 121.418 121.418 119.999 1.419 RESID 323 (I): HA 3.723 3.723 3.810 -0.087 RESID 323 (I): CA 62.690 62.690 64.058 -1.368 RESID 323 (I): CB 35.749 35.749 38.379 -2.630 RESID 323 (I): H 8.109 8.109 7.681 0.428 RESID 324 (N): N 116.480 116.480 117.332 -0.852 RESID 324 (N): HA 4.727 4.727 4.795 -0.068 RESID 324 (N): CB 36.180 36.180 38.775 -2.595 RESID 324 (N): H 8.458 8.458 7.994 0.464 RESID 325 (G): N 109.407 109.407 106.859 2.548 RESID 325 (G): CA 44.010 44.010 46.186 -2.176 RESID 325 (G): H 7.910 7.910 7.881 0.029 RESID 326 (T): N 110.674 110.674 115.005 -4.331 RESID 326 (T): HA 4.574 4.574 4.317 0.257 RESID 326 (T): CA 57.906 57.906 60.230 -2.324 RESID 326 (T): H 8.757 8.757 7.885 0.872 RESID 327 (Y): N 122.917 122.917 119.895 3.022 RESID 327 (Y): HA 4.263 4.263 4.432 -0.169 RESID 327 (Y): CA 56.562 56.562 57.429 -0.867 RESID 327 (Y): CB 36.024 36.024 38.685 -2.661 RESID 327 (Y): H 7.366 7.366 7.633 -0.267 RESID 328 (R): N 130.680 130.680 121.959 8.721 RESID 328 (R): HA 4.586 4.586 4.544 0.042 RESID 328 (R): CA 49.939 49.939 53.501 -3.562 RESID 328 (R): CB 28.483 28.483 31.198 -2.715 RESID 328 (R): H 9.161 9.161 8.813 0.348 RESID 329 (P): HA 4.229 4.229 4.562 -0.333 RESID 329 (P): CA 60.011 60.011 62.650 -2.639 RESID 329 (P): CB 29.053 29.053 30.838 -1.786 RESID 330 (M): N 122.104 122.104 121.030 1.074 RESID 330 (M): HA 4.407 4.407 4.334 0.073 RESID 330 (M): CA 52.812 52.812 55.712 -2.900 RESID 330 (M): CB 30.785 30.785 33.013 -2.228 RESID 330 (M): H 8.246 8.246 7.709 0.537 RESID 331 (K): N 122.697 122.697 126.321 -3.624 RESID 331 (K): HA 4.313 4.313 4.557 -0.244 RESID 331 (K): CA 53.539 53.539 55.553 -2.014 RESID 331 (K): CB 30.620 30.620 33.819 -3.199 RESID 331 (K): H 8.243 8.243 8.385 -0.142 RESID 332 (S): N 118.967 118.967 120.222 -1.255 RESID 332 (S): HA 4.728 4.728 4.615 0.113 RESID 332 (S): CB 60.800 60.800 63.186 -2.386 RESID 332 (S): H 8.342 8.342 8.422 -0.080 RESID 333 (P): HA 4.436 4.436 4.658 -0.222 RESID 333 (P): CA 60.532 60.532 62.894 -2.362 RESID 333 (P): CB 29.365 29.365 32.337 -2.972 RESID 334 (N): N 119.781 119.781 118.399 1.382 RESID 334 (N): HA 4.942 4.942 4.843 0.099 RESID 334 (N): CA 48.632 48.632 51.507 -2.875 RESID 334 (N): CB 36.141 36.141 38.664 -2.523 RESID 334 (N): H 8.350 8.350 8.531 -0.181 RESID 335 (P): HA 4.397 4.397 4.512 -0.115 RESID 335 (P): CA 60.840 60.840 63.154 -2.314 N HA C CA CB H RESID 197 (E): 1.818 -0.044 ----- -2.230 -2.534 -0.112 RESID 198 (P): ----- 0.029 ----- -1.992 -2.255 ----- RESID 199 (A): -1.137 0.301 ----- -3.603 -1.018 -1.119 RESID 200 (G): 4.262 ----- ----- -3.005 ----- 0.386 RESID 201 (D): -0.165 -0.268 ----- -0.914 -3.046 0.788 RESID 202 (M): -1.476 -0.288 ----- -1.466 -2.096 0.192 RESID 203 (I): 0.100 -0.013 ----- -1.556 -1.944 -0.116 RESID 204 (S): -1.336 0.023 ----- -3.710 -3.352 -0.218 RESID 205 (I): -0.456 -0.130 ----- -3.276 ----- -0.107 RESID 206 (T): 0.947 0.321 ----- -2.731 -1.509 -0.027 RESID 207 (E): 1.781 -0.070 ----- -1.762 -1.796 0.599 RESID 208 (K): -1.027 0.208 ----- -2.589 -0.282 -0.022 RESID 209 (I): -2.642 -0.022 ----- -3.724 -2.423 -0.070 RESID 210 (Y): -0.726 -0.055 ----- -1.103 -3.781 0.325 RESID 211 (V): -1.256 -0.030 ----- -3.389 -1.831 -0.432 RESID 212 (P): ----- 0.478 ----- -1.906 -4.619 ----- RESID 213 (K): 5.877 -0.156 ----- -3.087 -0.845 0.690 RESID 214 (N): -1.465 -0.194 ----- -2.595 -3.163 0.347 RESID 215 (E): 1.328 -0.275 ----- -1.339 -2.300 -0.465 RESID 216 (Y): -2.499 -0.064 ----- -2.787 -2.042 -0.173 RESID 217 (P): ----- -0.062 ----- ----- -2.390 ----- RESID 218 (D): -0.850 0.087 ----- ----- -2.242 0.284 RESID 219 (Y): 0.892 -0.278 ----- -2.155 -3.251 -0.304 RESID 220 (N): 4.766 -0.145 ----- -2.884 -3.679 0.806 RESID 221 (F): 1.421 -0.510 ----- -0.984 ----- -0.825 RESID 222 (V): -3.291 -0.544 ----- -1.150 -2.053 0.109 RESID 223 (G): -3.536 ----- ----- -3.028 ----- -0.767 RESID 224 (R): -1.697 -0.051 ----- -2.851 ----- -0.726 RESID 225 (I): -1.976 -0.353 ----- -2.594 -2.720 -0.927 RESID 226 (L): -1.874 -0.489 ----- -0.145 -3.890 -0.042 RESID 227 (G): -0.016 ----- ----- -2.304 ----- 0.472 RESID 228 (P): ----- 0.080 ----- -2.719 -3.474 ----- RESID 229 (R): 0.911 0.297 ----- -3.221 ----- 1.980 RESID 230 (G): 1.788 ----- ----- -1.708 ----- -0.105 RESID 231 (M): -4.293 -0.048 ----- ----- -2.480 -0.067 RESID 232 (T): 5.692 -0.154 ----- -1.617 -3.505 0.336 RESID 233 (A): 3.186 -0.219 ----- -1.552 -3.280 0.018 RESID 234 (K): -1.057 -0.109 ----- ----- ----- 0.758 RESID 235 (Q): 1.438 -0.129 ----- -2.200 -3.217 0.454 RESID 236 (L): 1.015 0.117 ----- -1.905 -2.148 0.350 RESID 237 (E): 4.404 -0.104 ----- -0.931 -1.955 0.600 RESID 238 (Q): 2.954 -0.126 ----- -1.436 -2.709 0.591 RESID 239 (D): -1.892 -0.098 ----- -1.873 -3.129 1.076 RESID 240 (T): -4.565 0.000 ----- -3.128 -0.289 -0.056 RESID 241 (G): -0.578 ----- ----- -2.083 ----- 0.278 RESID 242 (C): -1.211 0.137 ----- -3.111 ----- 0.179 RESID 243 (K): -0.406 0.070 ----- -2.868 -1.229 0.138 RESID 244 (I): -2.132 0.419 ----- ----- -2.490 0.817 RESID 245 (M): -2.470 0.154 ----- 1.552 ----- 0.475 RESID 246 (V): 5.799 -0.445 ----- -0.140 -6.723 2.107 RESID 247 (R): 7.955 -0.397 ----- -3.370 ----- 0.221 RESID 248 (G): ----- ----- ----- -4.701 ----- 1.708 RESID 249 (K): -1.025 0.102 ----- -2.131 -2.456 0.898 RESID 250 (G): ----- ----- ----- -2.959 ----- 1.146 RESID 251 (S): -1.736 -0.521 ----- -1.977 -2.526 0.250 RESID 252 (M): 1.174 0.125 ----- -1.369 0.218 0.282 RESID 253 (R): 3.874 0.026 ----- -2.887 -1.685 0.693 RESID 254 (D): -0.506 ----- ----- ----- -1.539 0.320 RESID 255 (K): 8.369 0.308 ----- -2.081 0.006 0.440 RESID 256 (S): 3.052 0.260 ----- -2.921 -3.026 0.451 RESID 257 (K): 8.274 -0.384 ----- 0.210 -1.319 0.285 RESID 258 (E): 0.408 -0.191 ----- ----- -2.474 0.345 RESID 259 (S): 0.395 -0.485 ----- 0.556 -5.467 0.649 RESID 260 (A): 0.719 -0.679 ----- -0.866 -5.054 -0.508 RESID 263 (G): 0.602 ----- ----- -1.883 ----- 0.610 RESID 264 (K): -1.168 -0.233 ----- -2.332 ----- -0.293 RESID 265 (A): 0.283 -0.640 ----- -1.162 -5.850 -0.067 RESID 266 (N): -1.016 -0.291 ----- -1.763 -3.699 -0.284 RESID 267 (W): 5.920 -0.367 ----- -1.589 -4.330 0.117 RESID 268 (E): -2.175 -0.250 ----- ----- ----- 0.367 RESID 269 (H): -2.832 0.364 ----- -1.599 -0.102 -0.399 RESID 270 (L): -1.385 -0.014 ----- -4.137 ----- -1.087 RESID 271 (E): 0.842 0.381 ----- -3.819 -1.048 -0.755 RESID 272 (D): 5.416 0.028 ----- -3.568 -3.219 0.378 RESID 273 (D): 0.466 0.038 ----- -1.727 -2.296 0.022 RESID 274 (L): 2.970 -0.000 ----- -1.820 -1.095 -0.110 RESID 275 (H): 2.332 0.278 ----- -1.746 -4.619 0.059 RESID 276 (V): -0.507 -0.213 ----- -2.578 ----- 0.176 RESID 277 (L): 1.609 -0.367 ----- ----- -4.707 0.604 RESID 278 (V): 0.841 -0.017 ----- -3.086 ----- 0.313 RESID 279 (Q): -0.697 0.236 ----- -3.408 -1.662 0.220 RESID 280 (C): 3.260 -0.203 ----- ----- -1.951 -0.202 RESID 281 (E): 2.439 0.573 ----- -3.114 -3.414 -0.169 RESID 282 (D): 2.730 -0.144 ----- ----- -3.262 0.686 RESID 283 (T): -0.512 0.043 ----- ----- -2.511 2.165 RESID 284 (E): 2.444 0.078 ----- -1.432 -1.750 0.085 RESID 285 (N): 1.424 -0.224 ----- -1.167 -4.373 0.246 RESID 286 (R): 0.728 -0.143 ----- -1.760 ----- 0.103 RESID 287 (V): -3.217 -0.033 ----- -2.003 -2.857 0.240 RESID 288 (H): 0.801 -0.068 ----- -2.351 -3.598 -0.006 RESID 289 (I): 0.752 -0.010 ----- -3.335 -1.724 -0.691 RESID 290 (K): 1.526 -0.086 ----- -1.953 -1.339 0.225 RESID 291 (L): -2.824 0.004 ----- -2.145 -2.121 0.633 RESID 292 (Q): -0.489 -0.108 ----- -2.009 -2.958 -0.445 RESID 293 (A): -0.587 -0.073 ----- -2.122 -3.247 0.011 RESID 294 (A): -1.215 0.006 ----- -1.976 -1.440 0.015 RESID 295 (L): 1.945 -0.325 ----- -1.705 -2.094 0.790 RESID 296 (E): -2.792 -0.086 ----- -2.365 -2.630 0.085 RESID 297 (Q): -0.689 -0.085 ----- -1.690 ----- -0.429 RESID 298 (V): 3.601 -0.393 ----- -1.598 -2.534 0.873 RESID 299 (K): -0.647 -0.435 ----- -0.622 -2.482 1.108 RESID 300 (K): -0.545 -0.167 ----- -0.747 -2.646 -0.428 RESID 301 (L): -0.080 -0.008 ----- -1.780 -2.884 -0.231 RESID 302 (L): -1.338 -0.075 ----- -3.564 ----- -0.074 RESID 303 (I): -2.385 0.087 ----- -2.769 -1.878 -0.609 RESID 304 (P): ----- -0.737 ----- -2.233 -3.014 ----- RESID 305 (A): 4.813 -0.058 ----- -2.661 -2.774 -0.551 RESID 306 (P): ----- -0.097 ----- -1.609 -3.004 ----- RESID 307 (E): 2.747 -0.092 ----- -1.218 -2.443 0.308 RESID 308 (G): 1.322 ----- ----- -2.879 ----- -0.600 RESID 309 (T): -4.021 ----- ----- ----- -1.758 0.291 RESID 310 (D): 0.300 -0.389 ----- ----- -2.585 0.240 RESID 311 (E): 2.721 0.145 ----- -3.374 -2.378 -0.133 RESID 312 (L): 1.341 -0.010 ----- -1.771 -3.025 -0.069 RESID 313 (K): 8.795 0.027 ----- -1.492 ----- 0.046 RESID 314 (R): -2.776 -0.406 ----- -1.296 -3.210 0.248 RESID 315 (K): -0.416 -0.262 ----- ----- -2.279 -0.369 RESID 316 (Q): 2.279 -0.388 ----- -0.738 ----- 0.134 RESID 317 (L): -3.524 -0.382 ----- -2.171 ----- 0.478 RESID 318 (M): 6.744 -0.247 ----- ----- -1.852 0.750 RESID 319 (E): -0.398 -0.325 ----- -1.286 -3.069 0.575 RESID 320 (L): -1.373 -0.298 ----- -2.710 -1.376 0.830 RESID 321 (A): -1.828 -0.129 ----- -3.923 -3.326 -0.624 RESID 322 (I): 2.227 -0.314 ----- 0.178 -2.009 0.740 RESID 323 (I): 1.419 -0.087 ----- -1.368 -2.630 0.428 RESID 324 (N): -0.852 -0.068 ----- ----- -2.595 0.464 RESID 325 (G): 2.548 ----- ----- -2.176 ----- 0.029 RESID 326 (T): -4.331 0.257 ----- -2.324 ----- 0.872 RESID 327 (Y): 3.022 -0.169 ----- -0.867 -2.661 -0.267 RESID 328 (R): 8.721 0.042 ----- -3.562 -2.715 0.348 RESID 329 (P): ----- -0.333 ----- -2.639 -1.786 ----- RESID 330 (M): 1.074 0.073 ----- -2.900 -2.228 0.537 RESID 331 (K): -3.624 -0.244 ----- -2.014 -3.199 -0.142 RESID 332 (S): -1.255 0.113 ----- ----- -2.386 -0.080 RESID 333 (P): ----- -0.222 ----- -2.362 -2.972 ----- RESID 334 (N): 1.382 0.099 ----- -2.875 -2.523 -0.181 RESID 335 (P): ----- -0.115 ----- -2.314 ----- ----- DATA CS_STAT_INFO N RMS: 2.934 ppm Count: 126 Average Difference: -0.621 +/- 2.880 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 145 Average Difference: 0.049 +/- 0.281 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: 2.362 ppm Count: 120 Average Difference: 2.135 +/- 1.016 ppm DATA CS_STAT_INFO CB RMS: 2.820 ppm Count: 107 Average Difference: 2.579 +/- 1.145 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 128 Average Difference: -0.186 +/- 0.569 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 196 (P): HA 4.520 4.520 4.610 -0.090 RESID 196 (P): CA 59.450 59.450 62.286 -2.836 RESID 196 (P): CB 29.740 29.740 32.760 -3.020 RESID 197 (E): N 120.775 120.775 119.328 1.447 RESID 197 (E): HA 4.403 4.403 4.438 -0.035 RESID 197 (E): CA 52.272 52.272 54.884 -2.612 RESID 197 (E): CB 26.014 26.014 28.758 -2.744 RESID 197 (E): H 8.420 8.420 8.474 -0.054 RESID 198 (P): HA 4.293 4.293 4.237 0.056 RESID 198 (P): CA 61.523 61.523 62.651 -1.129 RESID 198 (P): CB 29.844 29.844 32.642 -2.798 RESID 199 (A): N 123.905 123.905 125.070 -1.165 RESID 199 (A): HA 4.548 4.548 4.252 0.296 RESID 199 (A): CA 49.701 49.701 53.305 -3.604 RESID 199 (A): CB 18.693 18.693 19.757 -1.064 RESID 199 (A): H 7.598 7.598 8.690 -1.092 RESID 200 (G): N 109.462 109.462 104.674 4.788 RESID 200 (G): CA 41.807 41.807 44.909 -3.102 RESID 200 (G): H 8.490 8.490 8.178 0.312 RESID 201 (D): N 119.091 119.091 120.252 -1.161 RESID 201 (D): HA 4.594 4.594 4.815 -0.221 RESID 201 (D): CA 51.689 51.689 53.428 -1.739 RESID 201 (D): CB 39.128 39.128 44.003 -4.875 RESID 201 (D): H 8.568 8.568 7.890 0.678 RESID 202 (M): N 119.572 119.572 120.947 -1.375 RESID 202 (M): HA 4.245 4.245 4.450 -0.205 RESID 202 (M): CA 53.090 53.090 55.097 -2.007 RESID 202 (M): CB 30.395 30.395 33.268 -2.873 RESID 202 (M): H 8.448 8.448 8.418 0.030 RESID 203 (I): N 123.952 123.952 126.109 -2.157 RESID 203 (I): HA 4.514 4.514 4.640 -0.126 RESID 203 (I): CA 57.199 57.199 58.544 -1.345 RESID 203 (I): CB 38.868 38.868 40.777 -1.909 RESID 203 (I): H 8.761 8.761 8.776 -0.015 RESID 204 (S): N 116.306 116.306 116.903 -0.597 RESID 204 (S): HA 5.443 5.443 5.413 0.030 RESID 204 (S): CA 53.196 53.196 56.750 -3.554 RESID 204 (S): CB 61.597 61.597 65.912 -4.315 RESID 204 (S): H 8.031 8.031 8.293 -0.262 RESID 205 (I): N 126.202 126.202 123.675 2.527 RESID 205 (I): HA 4.587 4.587 4.609 -0.022 RESID 205 (I): CA 57.379 57.379 60.340 -2.961 RESID 205 (I): H 8.885 8.885 8.858 0.027 RESID 206 (T): N 117.531 117.531 118.161 -0.630 RESID 206 (T): HA 5.401 5.401 5.105 0.296 RESID 206 (T): CA 57.951 57.951 60.234 -2.284 RESID 206 (T): CB 69.033 69.033 70.168 -1.135 RESID 206 (T): H 8.191 8.191 8.171 0.020 RESID 207 (E): N 125.429 125.429 124.312 1.117 RESID 207 (E): HA 4.665 4.665 4.738 -0.073 RESID 207 (E): CA 52.426 52.426 54.334 -1.909 RESID 207 (E): CB 31.341 31.341 33.169 -1.828 RESID 207 (E): H 9.087 9.087 8.708 0.379 RESID 208 (K): N 123.082 123.082 124.275 -1.193 RESID 208 (K): HA 5.125 5.125 4.585 0.540 RESID 208 (K): CA 52.331 52.331 55.751 -3.420 RESID 208 (K): CB 32.992 32.992 33.045 -0.054 RESID 208 (K): H 8.512 8.512 8.590 -0.078 RESID 209 (I): N 125.011 125.011 128.787 -3.776 RESID 209 (I): HA 4.402 4.402 4.386 0.016 RESID 209 (I): CA 56.865 56.865 60.699 -3.834 RESID 209 (I): CB 38.232 38.232 39.628 -1.396 RESID 209 (I): H 9.013 9.013 9.071 -0.058 RESID 210 (Y): N 126.042 126.042 126.408 -0.366 RESID 210 (Y): HA 4.409 4.409 4.375 0.034 RESID 210 (Y): CA 58.038 58.038 59.603 -1.565 RESID 210 (Y): CB 35.578 35.578 39.040 -3.462 RESID 210 (Y): H 9.007 9.007 8.491 0.516 RESID 211 (V): N 122.127 122.127 123.434 -1.307 RESID 211 (V): HA 3.972 3.972 3.969 0.003 RESID 211 (V): CA 56.961 56.961 61.144 -4.183 RESID 211 (V): CB 30.205 30.205 31.973 -1.768 RESID 211 (V): H 7.831 7.831 8.112 -0.281 RESID 212 (P): HA 5.042 5.042 4.597 0.445 RESID 212 (P): CA 60.929 60.929 62.570 -1.641 RESID 212 (P): CB 25.418 25.418 29.904 -4.486 RESID 213 (K): N 124.972 124.972 119.645 5.327 RESID 213 (K): HA 4.243 4.243 4.335 -0.092 RESID 213 (K): CA 55.431 55.431 59.430 -3.999 RESID 213 (K): CB 30.209 30.209 31.437 -1.228 RESID 213 (K): H 8.568 8.568 7.891 0.677 RESID 214 (N): N 115.132 115.132 116.704 -1.572 RESID 214 (N): HA 4.461 4.461 4.663 -0.202 RESID 214 (N): CA 52.661 52.661 55.139 -2.478 RESID 214 (N): CB 35.061 35.061 38.175 -3.114 RESID 214 (N): H 8.696 8.696 8.449 0.247 RESID 215 (E): N 118.788 118.788 117.156 1.632 RESID 215 (E): HA 3.974 3.974 4.213 -0.239 RESID 215 (E): CA 55.537 55.537 57.063 -1.526 RESID 215 (E): CB 28.048 28.048 30.769 -2.721 RESID 215 (E): H 7.708 7.708 8.136 -0.428 RESID 216 (Y): N 115.941 115.941 118.749 -2.808 RESID 216 (Y): HA 5.075 5.075 5.035 0.040 RESID 216 (Y): CA 52.336 52.336 54.778 -2.442 RESID 216 (Y): CB 36.207 36.207 37.835 -1.628 RESID 216 (Y): H 7.333 7.333 7.643 -0.310 RESID 217 (P): HA 4.723 4.723 4.745 -0.022 RESID 217 (P): CB 29.600 29.600 32.310 -2.710 RESID 218 (D): N 116.369 116.369 116.718 -0.349 RESID 218 (D): HA 4.806 4.806 4.713 0.093 RESID 218 (D): CB 38.614 38.614 41.148 -2.534 RESID 218 (D): H 8.612 8.612 8.293 0.319 RESID 219 (Y): N 122.283 122.283 120.454 1.829 RESID 219 (Y): HA 4.200 4.200 4.518 -0.318 RESID 219 (Y): CA 55.811 55.811 57.786 -1.975 RESID 219 (Y): CB 37.281 37.281 40.407 -3.126 RESID 219 (Y): H 7.482 7.482 7.758 -0.276 RESID 220 (N): N 126.813 126.813 123.262 3.551 RESID 220 (N): HA 4.665 4.665 4.803 -0.138 RESID 220 (N): CA 48.256 48.256 50.937 -2.681 RESID 220 (N): CB 33.860 33.860 37.490 -3.630 RESID 220 (N): H 8.305 8.305 7.480 0.825 RESID 221 (F): N 124.085 124.085 122.286 1.799 RESID 221 (F): HA 4.009 4.009 4.446 -0.437 RESID 221 (F): CA 59.829 59.829 61.380 -1.551 RESID 221 (F): H 8.037 8.037 8.571 -0.534 RESID 222 (V): N 116.566 116.566 119.522 -2.956 RESID 222 (V): HA 3.094 3.094 3.724 -0.630 RESID 222 (V): CA 65.205 65.205 66.201 -0.996 RESID 222 (V): CB 29.151 29.151 30.942 -1.791 RESID 222 (V): H 8.198 8.198 8.113 0.085 RESID 223 (G): N 102.649 102.649 106.085 -3.436 RESID 223 (G): CA 43.339 43.339 46.534 -3.195 RESID 223 (G): H 7.674 7.674 8.303 -0.629 RESID 224 (R): N 119.227 119.227 120.672 -1.445 RESID 224 (R): HA 4.188 4.188 4.565 -0.377 RESID 224 (R): CA 54.847 54.847 57.232 -2.385 RESID 224 (R): H 6.626 6.626 7.235 -0.609 RESID 225 (I): N 116.401 116.401 118.532 -2.131 RESID 225 (I): HA 3.611 3.611 3.922 -0.311 RESID 225 (I): CA 60.810 60.810 63.602 -2.792 RESID 225 (I): CB 36.034 36.034 38.521 -2.487 RESID 225 (I): H 7.353 7.353 8.308 -0.955 RESID 226 (L): N 113.863 113.863 115.574 -1.711 RESID 226 (L): HA 3.817 3.817 4.268 -0.451 RESID 226 (L): CA 54.884 54.884 55.170 -0.286 RESID 226 (L): CB 38.696 38.696 42.617 -3.921 RESID 226 (L): H 7.466 7.466 7.388 0.078 RESID 227 (G): N 105.825 105.825 105.710 0.115 RESID 227 (G): CA 41.976 41.976 44.325 -2.349 RESID 227 (G): H 7.998 7.998 7.531 0.467 RESID 228 (P): HA 4.587 4.587 4.499 0.088 RESID 228 (P): CA 60.393 60.393 63.399 -3.006 RESID 228 (P): CB 28.263 28.263 31.715 -3.452 RESID 229 (R): N 122.741 122.741 121.329 1.412 RESID 229 (R): HA 4.157 4.157 3.906 0.251 RESID 229 (R): CA 53.711 53.711 56.946 -3.235 RESID 229 (R): H 11.042 11.042 8.950 2.092 RESID 230 (G): N 105.308 105.308 104.259 1.049 RESID 230 (G): CA 43.870 43.870 45.740 -1.870 RESID 230 (G): H 7.963 7.963 8.074 -0.111 RESID 231 (M): N 115.436 115.436 119.927 -4.491 RESID 231 (M): HA 4.060 4.060 4.093 -0.033 RESID 231 (M): CB 30.186 30.186 32.593 -2.407 RESID 231 (M): H 8.273 8.273 8.391 -0.118 RESID 232 (T): N 120.097 120.097 114.866 5.231 RESID 232 (T): HA 4.064 4.064 4.203 -0.139 RESID 232 (T): CA 64.205 64.205 66.106 -1.901 RESID 232 (T): CB 64.934 64.934 68.489 -3.555 RESID 232 (T): H 8.243 8.243 7.898 0.345 RESID 233 (A): N 128.050 128.050 124.689 3.361 RESID 233 (A): HA 3.983 3.983 4.190 -0.207 RESID 233 (A): CA 53.223 53.223 54.627 -1.403 RESID 233 (A): CB 15.405 15.405 18.418 -3.013 RESID 233 (A): H 7.596 7.596 7.691 -0.095 RESID 234 (K): N 116.387 116.387 118.179 -1.792 RESID 234 (K): HA 4.178 4.178 4.093 0.085 RESID 234 (K): H 8.600 8.600 8.120 0.480 RESID 235 (Q): N 120.486 120.486 118.909 1.577 RESID 235 (Q): HA 3.995 3.995 4.134 -0.139 RESID 235 (Q): CA 56.028 56.028 58.593 -2.565 RESID 235 (Q): CB 25.560 25.560 28.762 -3.203 RESID 235 (Q): H 8.021 8.021 7.633 0.388 RESID 236 (L): N 121.862 121.862 120.369 1.493 RESID 236 (L): HA 4.255 4.255 4.126 0.129 RESID 236 (L): CA 55.757 55.757 57.686 -1.929 RESID 236 (L): CB 39.622 39.622 41.713 -2.091 RESID 236 (L): H 7.971 7.971 7.567 0.404 RESID 237 (E): N 122.004 122.004 117.605 4.399 RESID 237 (E): HA 4.174 4.174 4.302 -0.128 RESID 237 (E): CA 57.396 57.396 58.255 -0.859 RESID 237 (E): CB 27.425 27.425 29.404 -1.979 RESID 237 (E): H 8.571 8.571 8.028 0.543 RESID 238 (Q): N 120.043 120.043 117.197 2.846 RESID 238 (Q): HA 4.060 4.060 4.186 -0.126 RESID 238 (Q): CA 56.174 56.174 57.632 -1.458 RESID 238 (Q): CB 25.974 25.974 28.695 -2.721 RESID 238 (Q): H 8.168 8.168 7.584 0.584 RESID 239 (D): N 118.520 118.520 120.845 -2.325 RESID 239 (D): HA 4.489 4.489 4.610 -0.121 RESID 239 (D): CA 54.491 54.491 56.332 -1.841 RESID 239 (D): CB 38.590 38.590 41.741 -3.151 RESID 239 (D): H 8.830 8.830 7.902 0.928 RESID 240 (T): N 105.737 105.737 110.310 -4.573 RESID 240 (T): HA 4.462 4.462 4.470 -0.008 RESID 240 (T): CA 59.548 59.548 61.874 -2.326 RESID 240 (T): CB 70.045 70.045 69.738 0.307 RESID 240 (T): H 7.927 7.927 7.882 0.045 RESID 241 (G): N 111.220 111.220 110.449 0.771 RESID 241 (G): CA 43.996 43.996 46.049 -2.053 RESID 241 (G): H 8.273 8.273 7.899 0.374 RESID 242 (C): N 117.075 117.075 119.187 -2.112 RESID 242 (C): HA 4.975 4.975 4.731 0.244 RESID 242 (C): CA 55.698 55.698 58.682 -2.984 RESID 242 (C): H 7.609 7.609 7.329 0.280 RESID 243 (K): N 120.980 120.980 121.083 -0.103 RESID 243 (K): HA 4.628 4.628 4.429 0.199 RESID 243 (K): CA 52.337 52.337 56.313 -3.976 RESID 243 (K): CB 32.166 32.166 33.409 -1.243 RESID 243 (K): H 8.800 8.800 8.882 -0.082 RESID 244 (I): N 124.101 124.101 124.571 -0.470 RESID 244 (I): HA 4.893 4.893 4.479 0.414 RESID 244 (I): CB 37.021 37.021 39.784 -2.763 RESID 244 (I): H 9.368 9.368 8.190 1.178 RESID 245 (M): N 124.778 124.778 127.402 -2.624 RESID 245 (M): HA 4.895 4.895 4.820 0.075 RESID 245 (M): CA 56.592 56.592 55.058 1.534 RESID 245 (M): H 8.938 8.938 8.588 0.350 RESID 246 (V): N 128.323 128.323 123.015 5.308 RESID 246 (V): HA 4.519 4.519 4.900 -0.381 RESID 246 (V): CA 60.826 60.826 61.052 -0.226 RESID 246 (V): CB 27.942 27.942 34.360 -6.418 RESID 246 (V): H 10.519 10.519 8.516 2.003 RESID 247 (R): N 131.251 131.251 125.721 5.530 RESID 247 (R): HA 4.564 4.564 4.846 -0.282 RESID 247 (R): CA 50.885 50.885 53.989 -3.104 RESID 247 (R): H 8.823 8.823 8.251 0.572 RESID 248 (G): CA 40.579 40.579 45.271 -4.692 RESID 248 (G): H 9.651 9.651 8.255 1.396 RESID 249 (K): N 121.902 121.902 121.345 0.557 RESID 249 (K): HA 4.175 4.175 4.386 -0.211 RESID 249 (K): CA 56.147 56.147 57.763 -1.616 RESID 249 (K): CB 30.081 30.081 32.620 -2.539 RESID 249 (K): H 9.021 9.021 8.138 0.883 RESID 250 (G): CA 42.573 42.573 45.775 -3.202 RESID 250 (G): H 9.642 9.642 9.003 0.639 RESID 251 (S): N 114.341 114.341 114.693 -0.352 RESID 251 (S): HA 4.010 4.010 4.234 -0.224 RESID 251 (S): CA 57.346 57.346 60.198 -2.852 RESID 251 (S): CB 60.867 60.867 63.829 -2.962 RESID 251 (S): H 8.394 8.394 7.944 0.450 RESID 252 (M): N 120.894 120.894 116.770 4.124 RESID 252 (M): HA 4.912 4.912 4.873 0.039 RESID 252 (M): CA 52.648 52.648 54.675 -2.027 RESID 252 (M): CB 31.516 31.516 35.401 -3.885 RESID 252 (M): H 8.069 8.069 7.397 0.672 RESID 253 (R): N 123.655 123.655 118.895 4.760 RESID 253 (R): HA 4.161 4.161 4.325 -0.164 RESID 253 (R): CA 55.130 55.130 56.403 -1.273 RESID 253 (R): CB 27.905 27.905 30.256 -2.351 RESID 253 (R): H 8.603 8.603 8.526 0.077 RESID 254 (D): N 118.471 118.471 119.301 -0.830 RESID 254 (D): CB 38.398 38.398 40.480 -2.082 RESID 254 (D): H 8.131 8.131 8.455 -0.324 RESID 255 (K): N 124.590 124.590 118.319 6.271 RESID 255 (K): HA 4.215 4.215 4.741 -0.526 RESID 255 (K): CA 55.313 55.313 54.918 0.395 RESID 255 (K): CB 29.873 29.873 34.998 -5.125 RESID 255 (K): H 8.484 8.484 7.839 0.645 RESID 256 (S): N 116.799 116.799 114.410 2.389 RESID 256 (S): HA 4.335 4.335 4.365 -0.030 RESID 256 (S): CA 57.958 57.958 58.866 -0.908 RESID 256 (S): CB 60.238 60.238 62.573 -2.335 RESID 256 (S): H 8.425 8.425 8.311 0.114 RESID 257 (K): N 123.862 123.862 117.160 6.702 RESID 257 (K): HA 4.135 4.135 4.015 0.120 RESID 257 (K): CA 55.503 55.503 57.903 -2.400 RESID 257 (K): CB 30.002 30.002 31.750 -1.748 RESID 257 (K): H 7.896 7.896 8.510 -0.614 RESID 258 (E): N 121.213 121.213 118.922 2.291 RESID 258 (E): HA 4.039 4.039 4.414 -0.375 RESID 258 (E): CB 27.541 27.541 31.751 -4.210 RESID 258 (E): H 8.088 8.088 7.784 0.304 RESID 259 (S): N 113.805 113.805 116.470 -2.665 RESID 259 (S): HA 4.180 4.180 4.761 -0.581 RESID 259 (S): CA 57.840 57.840 57.818 0.022 RESID 259 (S): CB 60.505 60.505 65.246 -4.741 RESID 259 (S): H 8.088 8.088 8.355 -0.267 RESID 260 (A): N 122.760 122.760 123.887 -1.127 RESID 260 (A): HA 4.139 4.139 4.684 -0.545 RESID 260 (A): CA 50.798 50.798 51.418 -0.620 RESID 260 (A): CB 15.881 15.881 20.749 -4.868 RESID 260 (A): H 7.727 7.727 7.288 0.439 RESID 263 (G): N 112.290 112.290 108.209 4.081 RESID 263 (G): CA 42.713 42.713 44.657 -1.944 RESID 263 (G): H 8.937 8.937 8.596 0.341 RESID 264 (K): N 120.287 120.287 116.944 3.343 RESID 264 (K): HA 4.361 4.361 4.111 0.250 RESID 264 (K): CA 52.901 52.901 56.939 -4.038 RESID 264 (K): H 7.859 7.859 8.205 -0.346 RESID 265 (A): N 125.635 125.635 120.350 5.285 RESID 265 (A): HA 4.207 4.207 4.444 -0.237 RESID 265 (A): CA 50.709 50.709 51.543 -0.834 RESID 265 (A): CB 15.840 15.840 20.485 -4.646 RESID 265 (A): H 8.433 8.433 7.974 0.459 RESID 266 (N): N 115.845 115.845 116.491 -0.646 RESID 266 (N): HA 4.576 4.576 4.455 0.121 RESID 266 (N): CA 52.589 52.589 55.577 -2.988 RESID 266 (N): CB 35.424 35.424 38.483 -3.059 RESID 266 (N): H 8.666 8.666 8.568 0.098 RESID 267 (W): N 120.265 120.265 114.909 5.356 RESID 267 (W): HA 4.581 4.581 5.081 -0.500 RESID 267 (W): CA 54.477 54.477 53.448 1.029 RESID 267 (W): CB 25.853 25.853 28.105 -2.252 RESID 267 (W): H 8.107 8.107 7.394 0.713 RESID 268 (E): N 117.073 117.073 118.721 -1.648 RESID 268 (E): HA 4.100 4.100 4.677 -0.577 RESID 268 (E): H 8.122 8.122 8.017 0.105 RESID 269 (H): N 117.078 117.078 116.370 0.708 RESID 269 (H): HA 4.615 4.615 4.266 0.349 RESID 269 (H): CA 54.621 54.621 56.295 -1.674 RESID 269 (H): CB 28.133 28.133 28.195 -0.062 RESID 269 (H): H 8.123 8.123 8.728 -0.605 RESID 270 (L): N 119.587 119.587 119.751 -0.164 RESID 270 (L): HA 4.078 4.078 4.146 -0.068 RESID 270 (L): CA 53.396 53.396 56.523 -3.127 RESID 270 (L): H 7.414 7.414 8.700 -1.286 RESID 271 (E): N 116.068 116.068 114.327 1.741 RESID 271 (E): HA 4.426 4.426 4.297 0.129 RESID 271 (E): CA 53.353 53.353 55.975 -2.622 RESID 271 (E): CB 27.355 27.355 29.452 -2.097 RESID 271 (E): H 7.823 7.823 8.149 -0.327 RESID 272 (D): N 121.904 121.904 122.393 -0.489 RESID 272 (D): HA 4.954 4.954 4.687 0.267 RESID 272 (D): CA 49.338 49.338 54.249 -4.912 RESID 272 (D): CB 40.693 40.693 42.577 -1.884 RESID 272 (D): H 8.203 8.203 7.868 0.335 RESID 273 (D): N 121.414 121.414 123.400 -1.986 RESID 273 (D): HA 4.834 4.834 4.753 0.081 RESID 273 (D): CA 52.365 52.365 54.191 -1.826 RESID 273 (D): CB 39.709 39.709 42.582 -2.873 RESID 273 (D): H 8.676 8.676 8.521 0.155 RESID 274 (L): N 122.979 122.979 120.287 2.692 RESID 274 (L): HA 4.630 4.630 4.506 0.124 RESID 274 (L): CA 54.081 54.081 56.085 -2.004 RESID 274 (L): CB 39.565 39.565 40.092 -0.527 RESID 274 (L): H 8.482 8.482 8.531 -0.049 RESID 275 (H): N 123.752 123.752 120.913 2.839 RESID 275 (H): HA 5.149 5.149 4.781 0.368 RESID 275 (H): CA 52.690 52.690 54.184 -1.494 RESID 275 (H): CB 28.687 28.687 33.256 -4.569 RESID 275 (H): H 9.203 9.203 9.018 0.185 RESID 276 (V): N 118.465 118.465 119.599 -1.134 RESID 276 (V): HA 4.609 4.609 4.831 -0.222 RESID 276 (V): CA 57.835 57.835 60.936 -3.101 RESID 276 (V): H 9.069 9.069 8.531 0.538 RESID 277 (L): N 127.820 127.820 126.092 1.728 RESID 277 (L): HA 5.139 5.139 5.561 -0.421 RESID 277 (L): CB 42.009 42.009 47.040 -5.031 RESID 277 (L): H 9.537 9.537 8.942 0.595 RESID 278 (V): N 124.227 124.227 123.427 0.800 RESID 278 (V): HA 4.855 4.855 4.921 -0.066 RESID 278 (V): CA 58.076 58.076 61.046 -2.970 RESID 278 (V): H 8.849 8.849 8.474 0.375 RESID 279 (Q): N 126.897 126.897 127.971 -1.074 RESID 279 (Q): HA 5.404 5.404 5.327 0.077 RESID 279 (Q): CA 51.082 51.082 54.227 -3.145 RESID 279 (Q): CB 30.449 30.449 32.450 -2.001 RESID 279 (Q): H 8.982 8.982 8.506 0.476 RESID 280 (C): N 125.882 125.882 121.806 4.076 RESID 280 (C): HA 4.689 4.689 4.798 -0.109 RESID 280 (C): CB 28.581 28.581 30.358 -1.777 RESID 280 (C): H 8.965 8.965 9.050 -0.085 RESID 281 (E): N 128.541 128.541 122.052 6.489 RESID 281 (E): HA 5.693 5.693 5.145 0.548 RESID 281 (E): CA 51.662 51.662 55.054 -3.392 RESID 281 (E): CB 29.476 29.476 32.908 -3.432 RESID 281 (E): H 8.419 8.419 8.646 -0.227 RESID 282 (D): N 124.692 124.692 122.195 2.497 RESID 282 (D): HA 4.723 4.723 4.899 -0.176 RESID 282 (D): CB 40.341 40.341 44.603 -4.262 RESID 282 (D): H 8.868 8.868 8.238 0.630 RESID 283 (T): N 112.725 112.725 112.982 -0.257 RESID 283 (T): HA 4.723 4.723 4.703 0.020 RESID 283 (T): CB 67.165 67.165 69.523 -2.358 RESID 283 (T): H 10.519 10.519 8.327 2.192 RESID 284 (E): N 122.988 122.988 121.148 1.840 RESID 284 (E): HA 3.999 3.999 3.888 0.111 RESID 284 (E): CA 57.597 57.597 59.253 -1.656 RESID 284 (E): CB 27.567 27.567 29.240 -1.673 RESID 284 (E): H 9.108 9.108 9.057 0.051 RESID 285 (N): N 113.320 113.320 111.675 1.645 RESID 285 (N): HA 4.562 4.562 4.790 -0.228 RESID 285 (N): CA 51.484 51.484 53.182 -1.698 RESID 285 (N): CB 34.389 34.389 38.431 -4.042 RESID 285 (N): H 8.281 8.281 7.843 0.438 RESID 286 (R): N 118.847 118.847 118.972 -0.125 RESID 286 (R): HA 4.393 4.393 4.503 -0.110 RESID 286 (R): CA 54.707 54.707 56.719 -2.012 RESID 286 (R): H 7.847 7.847 7.855 -0.008 RESID 287 (V): N 118.440 118.440 120.837 -2.397 RESID 287 (V): HA 3.697 3.697 3.642 0.055 RESID 287 (V): CA 63.027 63.027 65.119 -2.092 RESID 287 (V): CB 28.764 28.764 31.924 -3.159 RESID 287 (V): H 8.353 8.353 8.267 0.086 RESID 288 (H): N 119.101 119.101 118.313 0.788 RESID 288 (H): HA 4.285 4.285 4.399 -0.114 RESID 288 (H): CA 56.820 56.820 59.219 -2.399 RESID 288 (H): CB 25.934 25.934 29.571 -3.637 RESID 288 (H): H 8.090 8.090 8.167 -0.077 RESID 289 (I): N 121.103 121.103 120.509 0.594 RESID 289 (I): HA 3.738 3.738 3.734 0.004 RESID 289 (I): CA 61.959 61.959 64.793 -2.834 RESID 289 (I): CB 35.986 35.986 37.760 -1.774 RESID 289 (I): H 7.320 7.320 7.364 -0.044 RESID 290 (K): N 120.504 120.504 119.003 1.501 RESID 290 (K): HA 4.010 4.010 4.130 -0.120 RESID 290 (K): CA 57.206 57.206 58.832 -1.626 RESID 290 (K): CB 31.015 31.015 31.965 -0.950 RESID 290 (K): H 7.804 7.804 7.540 0.264 RESID 291 (L): N 119.933 119.933 121.904 -1.971 RESID 291 (L): HA 4.102 4.102 4.225 -0.123 RESID 291 (L): CA 55.616 55.616 57.646 -2.030 RESID 291 (L): CB 39.739 39.739 41.193 -1.454 RESID 291 (L): H 8.192 8.192 7.648 0.544 RESID 292 (Q): N 116.950 116.950 117.694 -0.744 RESID 292 (Q): HA 3.929 3.929 4.060 -0.131 RESID 292 (Q): CA 56.535 56.535 58.608 -2.073 RESID 292 (Q): CB 25.256 25.256 28.301 -3.045 RESID 292 (Q): H 8.014 8.014 8.383 -0.369 RESID 293 (A): N 120.597 120.597 121.457 -0.860 RESID 293 (A): HA 4.232 4.232 4.337 -0.105 RESID 293 (A): CA 52.279 52.279 54.415 -2.136 RESID 293 (A): CB 15.245 15.245 18.510 -3.265 RESID 293 (A): H 7.565 7.565 7.603 -0.038 RESID 294 (A): N 121.033 121.033 121.888 -0.855 RESID 294 (A): HA 4.073 4.073 4.052 0.021 RESID 294 (A): CA 53.013 53.013 54.980 -1.967 RESID 294 (A): CB 17.471 17.471 18.901 -1.430 RESID 294 (A): H 7.873 7.873 7.744 0.129 RESID 295 (L): N 118.354 118.354 116.212 2.142 RESID 295 (L): HA 3.811 3.811 4.151 -0.340 RESID 295 (L): CA 55.744 55.744 57.382 -1.638 RESID 295 (L): CB 38.901 38.901 40.943 -2.042 RESID 295 (L): H 8.913 8.913 8.009 0.904 RESID 296 (E): N 116.959 116.959 119.409 -2.450 RESID 296 (E): HA 3.962 3.962 4.024 -0.062 RESID 296 (E): CA 56.782 56.782 59.148 -2.366 RESID 296 (E): CB 26.745 26.745 29.160 -2.415 RESID 296 (E): H 7.982 7.982 7.918 0.064 RESID 297 (Q): N 116.810 116.810 117.465 -0.655 RESID 297 (Q): HA 4.073 4.073 4.175 -0.102 RESID 297 (Q): CA 56.281 56.281 57.898 -1.617 RESID 297 (Q): H 7.362 7.362 7.763 -0.401 RESID 298 (V): N 119.803 119.803 117.122 2.681 RESID 298 (V): HA 3.473 3.473 3.856 -0.383 RESID 298 (V): CA 64.317 64.317 65.675 -1.359 RESID 298 (V): CB 28.926 28.926 31.319 -2.393 RESID 298 (V): H 8.416 8.416 7.423 0.993 RESID 299 (K): N 117.554 117.554 120.576 -3.022 RESID 299 (K): HA 3.733 3.733 3.991 -0.258 RESID 299 (K): CA 58.077 58.077 59.815 -1.738 RESID 299 (K): CB 29.544 29.544 32.092 -2.548 RESID 299 (K): H 8.618 8.618 7.574 1.044 RESID 300 (K): N 116.590 116.590 118.365 -1.775 RESID 300 (K): HA 4.040 4.040 4.056 -0.016 RESID 300 (K): CA 56.469 56.469 58.483 -2.014 RESID 300 (K): CB 29.910 29.910 32.373 -2.463 RESID 300 (K): H 7.196 7.196 7.565 -0.369 RESID 301 (L): N 117.551 117.551 116.657 0.894 RESID 301 (L): HA 4.257 4.257 4.256 0.001 RESID 301 (L): CA 53.245 53.245 54.617 -1.372 RESID 301 (L): CB 39.570 39.570 42.702 -3.132 RESID 301 (L): H 7.470 7.470 7.641 -0.171 RESID 302 (L): N 116.885 116.885 118.785 -1.900 RESID 302 (L): HA 4.376 4.376 4.411 -0.035 RESID 302 (L): CA 52.181 52.181 56.043 -3.862 RESID 302 (L): H 7.316 7.316 7.377 -0.061 RESID 303 (I): N 117.289 117.289 118.391 -1.102 RESID 303 (I): HA 4.313 4.313 4.331 -0.018 RESID 303 (I): CA 55.028 55.028 57.397 -2.369 RESID 303 (I): CB 36.552 36.552 38.669 -2.117 RESID 303 (I): H 6.791 6.791 7.520 -0.729 RESID 304 (P): HA 3.586 3.586 4.339 -0.753 RESID 304 (P): CA 60.079 60.079 62.326 -2.247 RESID 304 (P): CB 28.980 28.980 31.870 -2.890 RESID 305 (A): N 126.481 126.481 121.104 5.377 RESID 305 (A): HA 4.576 4.576 4.704 -0.128 RESID 305 (A): CA 47.390 47.390 49.794 -2.404 RESID 305 (A): CB 15.595 15.595 18.437 -2.842 RESID 305 (A): H 7.742 7.742 8.334 -0.592 RESID 306 (P): HA 4.364 4.364 4.418 -0.054 RESID 306 (P): CA 60.735 60.735 62.349 -1.614 RESID 306 (P): CB 29.180 29.180 32.343 -3.163 RESID 307 (E): N 124.401 124.401 121.118 3.283 RESID 307 (E): HA 4.052 4.052 4.120 -0.068 RESID 307 (E): CA 55.918 55.918 57.846 -1.928 RESID 307 (E): CB 26.963 26.963 29.896 -2.933 RESID 307 (E): H 8.797 8.797 8.500 0.297 RESID 308 (G): N 112.042 112.042 114.354 -2.312 RESID 308 (G): CA 42.933 42.933 45.641 -2.708 RESID 308 (G): H 8.135 8.135 8.884 -0.749 RESID 309 (T): N 108.826 108.826 113.815 -4.989 RESID 309 (T): CB 67.931 67.931 69.978 -2.047 RESID 309 (T): H 7.881 7.881 7.561 0.320 RESID 310 (D): N 123.569 123.569 122.712 0.857 RESID 310 (D): HA 4.441 4.441 4.854 -0.413 RESID 310 (D): CB 38.174 38.174 40.998 -2.824 RESID 310 (D): H 8.454 8.454 8.145 0.309 RESID 311 (E): N 126.501 126.501 123.625 2.876 RESID 311 (E): HA 4.140 4.140 4.057 0.083 RESID 311 (E): CA 55.684 55.684 58.890 -3.206 RESID 311 (E): CB 27.055 27.055 29.401 -2.346 RESID 311 (E): H 8.288 8.288 8.686 -0.398 RESID 312 (L): N 119.889 119.889 118.692 1.197 RESID 312 (L): HA 4.142 4.142 4.132 0.010 RESID 312 (L): CA 55.352 55.352 57.115 -1.763 RESID 312 (L): CB 38.195 38.195 41.087 -2.892 RESID 312 (L): H 8.069 8.069 8.166 -0.097 RESID 313 (K): N 122.866 122.866 113.404 9.462 RESID 313 (K): HA 4.306 4.306 4.428 -0.122 RESID 313 (K): CA 56.044 56.044 57.171 -1.127 RESID 313 (K): H 7.651 7.651 7.581 0.070 RESID 314 (R): N 118.632 118.632 120.557 -1.925 RESID 314 (R): HA 3.682 3.682 4.173 -0.491 RESID 314 (R): CA 58.003 58.003 58.958 -0.955 RESID 314 (R): CB 27.229 27.229 30.267 -3.038 RESID 314 (R): H 7.833 7.833 7.562 0.271 RESID 315 (K): N 117.264 117.264 119.039 -1.775 RESID 315 (K): HA 3.978 3.978 4.165 -0.187 RESID 315 (K): CB 29.905 29.905 31.872 -1.967 RESID 315 (K): H 7.876 7.876 8.242 -0.366 RESID 316 (Q): N 120.021 120.021 119.136 0.885 RESID 316 (Q): HA 3.968 3.968 4.143 -0.175 RESID 316 (Q): CA 56.546 56.546 58.490 -1.944 RESID 316 (Q): H 8.238 8.238 8.135 0.103 RESID 317 (L): N 116.959 116.959 119.708 -2.749 RESID 317 (L): HA 3.764 3.764 4.143 -0.379 RESID 317 (L): CA 54.973 54.973 56.772 -1.799 RESID 317 (L): H 8.283 8.283 7.601 0.682 RESID 318 (M): N 123.694 123.694 119.521 4.173 RESID 318 (M): HA 3.978 3.978 4.151 -0.173 RESID 318 (M): CB 30.412 30.412 31.773 -1.361 RESID 318 (M): H 8.317 8.317 7.588 0.729 RESID 319 (E): N 120.068 120.068 119.498 0.570 RESID 319 (E): HA 3.782 3.782 4.071 -0.289 RESID 319 (E): CA 57.181 57.181 58.637 -1.456 RESID 319 (E): CB 26.155 26.155 29.672 -3.517 RESID 319 (E): H 8.502 8.502 7.633 0.869 RESID 320 (L): N 118.718 118.718 120.060 -1.342 RESID 320 (L): HA 3.805 3.805 4.099 -0.294 RESID 320 (L): CA 54.995 54.995 57.973 -2.978 RESID 320 (L): CB 40.486 40.486 41.944 -1.458 RESID 320 (L): H 8.579 8.579 7.758 0.821 RESID 321 (A): N 119.375 119.375 120.824 -1.449 RESID 321 (A): HA 4.134 4.134 4.265 -0.131 RESID 321 (A): CA 51.017 51.017 54.913 -3.896 RESID 321 (A): CB 14.921 14.921 18.250 -3.329 RESID 321 (A): H 6.929 6.929 7.494 -0.565 RESID 322 (I): N 120.169 120.169 118.019 2.150 RESID 322 (I): HA 3.640 3.640 3.986 -0.346 RESID 322 (I): CA 62.712 62.712 62.752 -0.040 RESID 322 (I): CB 35.126 35.126 37.199 -2.073 RESID 322 (I): H 7.952 7.952 7.198 0.754 RESID 323 (I): N 121.418 121.418 120.247 1.171 RESID 323 (I): HA 3.723 3.723 3.815 -0.092 RESID 323 (I): CA 62.690 62.690 64.404 -1.714 RESID 323 (I): CB 35.749 35.749 38.239 -2.490 RESID 323 (I): H 8.109 8.109 7.862 0.247 RESID 324 (N): N 116.480 116.480 117.428 -0.948 RESID 324 (N): HA 4.727 4.727 4.790 -0.063 RESID 324 (N): CB 36.180 36.180 38.734 -2.554 RESID 324 (N): H 8.458 8.458 8.013 0.445 RESID 325 (G): N 109.407 109.407 106.811 2.596 RESID 325 (G): CA 44.010 44.010 46.170 -2.160 RESID 325 (G): H 7.910 7.910 7.899 0.011 RESID 326 (T): N 110.674 110.674 116.288 -5.614 RESID 326 (T): HA 4.574 4.574 4.405 0.169 RESID 326 (T): CA 57.906 57.906 60.340 -2.434 RESID 326 (T): H 8.757 8.757 7.643 1.114 RESID 327 (Y): N 122.917 122.917 119.747 3.170 RESID 327 (Y): HA 4.263 4.263 4.364 -0.101 RESID 327 (Y): CA 56.562 56.562 57.224 -0.662 RESID 327 (Y): CB 36.024 36.024 38.426 -2.402 RESID 327 (Y): H 7.366 7.366 7.383 -0.017 RESID 328 (R): N 130.680 130.680 122.048 8.632 RESID 328 (R): HA 4.586 4.586 4.601 -0.015 RESID 328 (R): CA 49.939 49.939 53.509 -3.570 RESID 328 (R): CB 28.483 28.483 31.023 -2.540 RESID 328 (R): H 9.161 9.161 8.814 0.347 RESID 329 (P): HA 4.229 4.229 4.635 -0.406 RESID 329 (P): CA 60.011 60.011 62.775 -2.764 RESID 329 (P): CB 29.053 29.053 30.865 -1.812 RESID 330 (M): N 122.104 122.104 121.930 0.174 RESID 330 (M): HA 4.407 4.407 4.343 0.064 RESID 330 (M): CA 52.812 52.812 56.012 -3.200 RESID 330 (M): CB 30.785 30.785 32.992 -2.207 RESID 330 (M): H 8.246 8.246 7.813 0.433 RESID 331 (K): N 122.697 122.697 125.115 -2.418 RESID 331 (K): HA 4.313 4.313 4.686 -0.373 RESID 331 (K): CA 53.539 53.539 55.779 -2.240 RESID 331 (K): CB 30.620 30.620 34.104 -3.484 RESID 331 (K): H 8.243 8.243 8.507 -0.264 RESID 332 (S): N 118.967 118.967 117.203 1.764 RESID 332 (S): HA 4.728 4.728 4.843 -0.115 RESID 332 (S): CB 60.800 60.800 63.584 -2.784 RESID 332 (S): H 8.342 8.342 8.170 0.172 RESID 333 (P): HA 4.436 4.436 4.643 -0.207 RESID 333 (P): CA 60.532 60.532 62.644 -2.112 RESID 333 (P): CB 29.365 29.365 32.335 -2.970 RESID 334 (N): N 119.781 119.781 118.671 1.110 RESID 334 (N): HA 4.942 4.942 4.858 0.084 RESID 334 (N): CA 48.632 48.632 51.760 -3.127 RESID 334 (N): CB 36.141 36.141 38.140 -1.999 RESID 334 (N): H 8.350 8.350 8.616 -0.266 RESID 335 (P): HA 4.397 4.397 5.082 -0.685 RESID 335 (P): CA 60.840 60.840 62.728 -1.888 N HA C CA CB H RESID 197 (E): 1.447 -0.035 ----- -2.612 -2.744 -0.054 RESID 198 (P): ----- 0.056 ----- -1.129 -2.798 ----- RESID 199 (A): -1.165 0.296 ----- -3.604 -1.064 -1.092 RESID 200 (G): 4.788 ----- ----- -3.102 ----- 0.312 RESID 201 (D): -1.161 -0.221 ----- -1.739 -4.875 0.678 RESID 202 (M): -1.375 -0.205 ----- -2.007 -2.873 0.030 RESID 203 (I): -2.157 -0.126 ----- -1.345 -1.909 -0.015 RESID 204 (S): -0.597 0.030 ----- -3.554 -4.315 -0.262 RESID 205 (I): 2.527 -0.022 ----- -2.961 ----- 0.027 RESID 206 (T): -0.630 0.296 ----- -2.284 -1.135 0.020 RESID 207 (E): 1.117 -0.073 ----- -1.909 -1.828 0.379 RESID 208 (K): -1.193 0.540 ----- -3.420 -0.054 -0.078 RESID 209 (I): -3.776 0.016 ----- -3.834 -1.396 -0.058 RESID 210 (Y): -0.366 0.034 ----- -1.565 -3.462 0.516 RESID 211 (V): -1.307 0.003 ----- -4.183 -1.768 -0.281 RESID 212 (P): ----- 0.445 ----- -1.641 -4.486 ----- RESID 213 (K): 5.327 -0.092 ----- -3.999 -1.228 0.677 RESID 214 (N): -1.572 -0.202 ----- -2.478 -3.114 0.247 RESID 215 (E): 1.632 -0.239 ----- -1.526 -2.721 -0.428 RESID 216 (Y): -2.808 0.040 ----- -2.442 -1.628 -0.310 RESID 217 (P): ----- -0.022 ----- ----- -2.710 ----- RESID 218 (D): -0.349 0.093 ----- ----- -2.534 0.319 RESID 219 (Y): 1.829 -0.318 ----- -1.975 -3.126 -0.276 RESID 220 (N): 3.551 -0.138 ----- -2.681 -3.630 0.825 RESID 221 (F): 1.799 -0.437 ----- -1.551 ----- -0.534 RESID 222 (V): -2.956 -0.630 ----- -0.996 -1.791 0.085 RESID 223 (G): -3.436 ----- ----- -3.195 ----- -0.629 RESID 224 (R): -1.445 -0.377 ----- -2.385 ----- -0.609 RESID 225 (I): -2.131 -0.311 ----- -2.792 -2.487 -0.955 RESID 226 (L): -1.711 -0.451 ----- -0.286 -3.921 0.078 RESID 227 (G): 0.115 ----- ----- -2.349 ----- 0.467 RESID 228 (P): ----- 0.088 ----- -3.006 -3.452 ----- RESID 229 (R): 1.412 0.251 ----- -3.235 ----- 2.092 RESID 230 (G): 1.049 ----- ----- -1.870 ----- -0.111 RESID 231 (M): -4.491 -0.033 ----- ----- -2.407 -0.118 RESID 232 (T): 5.231 -0.139 ----- -1.901 -3.555 0.345 RESID 233 (A): 3.361 -0.207 ----- -1.403 -3.013 -0.095 RESID 234 (K): -1.792 0.085 ----- ----- ----- 0.480 RESID 235 (Q): 1.577 -0.139 ----- -2.565 -3.203 0.388 RESID 236 (L): 1.493 0.129 ----- -1.929 -2.091 0.404 RESID 237 (E): 4.399 -0.128 ----- -0.859 -1.979 0.543 RESID 238 (Q): 2.846 -0.126 ----- -1.458 -2.721 0.584 RESID 239 (D): -2.325 -0.121 ----- -1.841 -3.151 0.928 RESID 240 (T): -4.573 -0.008 ----- -2.326 0.307 0.045 RESID 241 (G): 0.771 ----- ----- -2.053 ----- 0.374 RESID 242 (C): -2.112 0.244 ----- -2.984 ----- 0.280 RESID 243 (K): -0.103 0.199 ----- -3.976 -1.243 -0.082 RESID 244 (I): -0.470 0.414 ----- ----- -2.763 1.178 RESID 245 (M): -2.624 0.075 ----- 1.534 ----- 0.350 RESID 246 (V): 5.308 -0.381 ----- -0.226 -6.418 2.003 RESID 247 (R): 5.530 -0.282 ----- -3.104 ----- 0.572 RESID 248 (G): ----- ----- ----- -4.692 ----- 1.396 RESID 249 (K): 0.557 -0.211 ----- -1.616 -2.539 0.883 RESID 250 (G): ----- ----- ----- -3.202 ----- 0.639 RESID 251 (S): -0.352 -0.224 ----- -2.852 -2.962 0.450 RESID 252 (M): 4.124 0.039 ----- -2.027 -3.885 0.672 RESID 253 (R): 4.760 -0.164 ----- -1.273 -2.351 0.077 RESID 254 (D): -0.830 ----- ----- ----- -2.082 -0.324 RESID 255 (K): 6.271 -0.526 ----- 0.395 -5.125 0.645 RESID 256 (S): 2.389 -0.030 ----- -0.908 -2.335 0.114 RESID 257 (K): 6.702 0.120 ----- -2.400 -1.748 -0.614 RESID 258 (E): 2.291 -0.375 ----- ----- -4.210 0.304 RESID 259 (S): -2.665 -0.581 ----- 0.022 -4.741 -0.267 RESID 260 (A): -1.127 -0.545 ----- -0.620 -4.868 0.439 RESID 263 (G): 4.081 ----- ----- -1.944 ----- 0.341 RESID 264 (K): 3.343 0.250 ----- -4.038 ----- -0.346 RESID 265 (A): 5.285 -0.237 ----- -0.834 -4.646 0.459 RESID 266 (N): -0.646 0.121 ----- -2.988 -3.059 0.098 RESID 267 (W): 5.356 -0.500 ----- 1.029 -2.252 0.713 RESID 268 (E): -1.648 -0.577 ----- ----- ----- 0.105 RESID 269 (H): 0.708 0.349 ----- -1.674 -0.062 -0.605 RESID 270 (L): -0.164 -0.068 ----- -3.127 ----- -1.286 RESID 271 (E): 1.741 0.129 ----- -2.622 -2.097 -0.327 RESID 272 (D): -0.489 0.267 ----- -4.912 -1.884 0.335 RESID 273 (D): -1.986 0.081 ----- -1.826 -2.873 0.155 RESID 274 (L): 2.692 0.124 ----- -2.004 -0.527 -0.049 RESID 275 (H): 2.839 0.368 ----- -1.494 -4.569 0.185 RESID 276 (V): -1.134 -0.222 ----- -3.101 ----- 0.538 RESID 277 (L): 1.728 -0.421 ----- ----- -5.031 0.595 RESID 278 (V): 0.800 -0.066 ----- -2.970 ----- 0.375 RESID 279 (Q): -1.074 0.077 ----- -3.145 -2.001 0.476 RESID 280 (C): 4.076 -0.109 ----- ----- -1.777 -0.085 RESID 281 (E): 6.489 0.548 ----- -3.392 -3.432 -0.227 RESID 282 (D): 2.497 -0.176 ----- ----- -4.262 0.630 RESID 283 (T): -0.257 0.020 ----- ----- -2.358 2.192 RESID 284 (E): 1.840 0.111 ----- -1.656 -1.673 0.051 RESID 285 (N): 1.645 -0.228 ----- -1.698 -4.042 0.438 RESID 286 (R): -0.125 -0.110 ----- -2.012 ----- -0.008 RESID 287 (V): -2.397 0.055 ----- -2.092 -3.159 0.086 RESID 288 (H): 0.788 -0.114 ----- -2.399 -3.637 -0.077 RESID 289 (I): 0.594 0.004 ----- -2.834 -1.774 -0.044 RESID 290 (K): 1.501 -0.120 ----- -1.626 -0.950 0.264 RESID 291 (L): -1.971 -0.123 ----- -2.030 -1.454 0.544 RESID 292 (Q): -0.744 -0.131 ----- -2.073 -3.045 -0.369 RESID 293 (A): -0.860 -0.105 ----- -2.136 -3.265 -0.038 RESID 294 (A): -0.855 0.021 ----- -1.967 -1.430 0.129 RESID 295 (L): 2.142 -0.340 ----- -1.638 -2.042 0.904 RESID 296 (E): -2.450 -0.062 ----- -2.366 -2.415 0.064 RESID 297 (Q): -0.655 -0.102 ----- -1.617 ----- -0.401 RESID 298 (V): 2.681 -0.383 ----- -1.359 -2.393 0.993 RESID 299 (K): -3.022 -0.258 ----- -1.738 -2.548 1.044 RESID 300 (K): -1.775 -0.016 ----- -2.014 -2.463 -0.369 RESID 301 (L): 0.894 0.001 ----- -1.372 -3.132 -0.171 RESID 302 (L): -1.900 -0.035 ----- -3.862 ----- -0.061 RESID 303 (I): -1.102 -0.018 ----- -2.369 -2.117 -0.729 RESID 304 (P): ----- -0.753 ----- -2.247 -2.890 ----- RESID 305 (A): 5.377 -0.128 ----- -2.404 -2.842 -0.592 RESID 306 (P): ----- -0.054 ----- -1.614 -3.163 ----- RESID 307 (E): 3.283 -0.068 ----- -1.928 -2.933 0.297 RESID 308 (G): -2.312 ----- ----- -2.708 ----- -0.749 RESID 309 (T): -4.989 ----- ----- ----- -2.047 0.320 RESID 310 (D): 0.857 -0.413 ----- ----- -2.824 0.309 RESID 311 (E): 2.876 0.083 ----- -3.206 -2.346 -0.398 RESID 312 (L): 1.197 0.010 ----- -1.763 -2.892 -0.097 RESID 313 (K): 9.462 -0.122 ----- -1.127 ----- 0.070 RESID 314 (R): -1.925 -0.491 ----- -0.955 -3.038 0.271 RESID 315 (K): -1.775 -0.187 ----- ----- -1.967 -0.366 RESID 316 (Q): 0.885 -0.175 ----- -1.944 ----- 0.103 RESID 317 (L): -2.749 -0.379 ----- -1.799 ----- 0.682 RESID 318 (M): 4.173 -0.173 ----- ----- -1.361 0.729 RESID 319 (E): 0.570 -0.289 ----- -1.456 -3.517 0.869 RESID 320 (L): -1.342 -0.294 ----- -2.978 -1.458 0.821 RESID 321 (A): -1.449 -0.131 ----- -3.896 -3.329 -0.565 RESID 322 (I): 2.150 -0.346 ----- -0.040 -2.073 0.754 RESID 323 (I): 1.171 -0.092 ----- -1.714 -2.490 0.247 RESID 324 (N): -0.948 -0.063 ----- ----- -2.554 0.445 RESID 325 (G): 2.596 ----- ----- -2.160 ----- 0.011 RESID 326 (T): -5.614 0.169 ----- -2.434 ----- 1.114 RESID 327 (Y): 3.170 -0.101 ----- -0.662 -2.402 -0.017 RESID 328 (R): 8.632 -0.015 ----- -3.570 -2.540 0.347 RESID 329 (P): ----- -0.406 ----- -2.764 -1.812 ----- RESID 330 (M): 0.174 0.064 ----- -3.200 -2.207 0.433 RESID 331 (K): -2.418 -0.373 ----- -2.240 -3.484 -0.264 RESID 332 (S): 1.764 -0.115 ----- ----- -2.784 0.172 RESID 333 (P): ----- -0.207 ----- -2.112 -2.970 ----- RESID 334 (N): 1.110 0.084 ----- -3.127 -1.999 -0.266 RESID 335 (P): ----- -0.685 ----- -1.888 ----- ----- DATA CS_STAT_INFO N RMS: 2.921 ppm Count: 126 Average Difference: -0.659 +/- 2.858 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 145 Average Difference: 0.054 +/- 0.282 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: 2.419 ppm Count: 120 Average Difference: 2.172 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 2.892 ppm Count: 107 Average Difference: 2.668 +/- 1.123 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 128 Average Difference: -0.194 +/- 0.561 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 196 (P): HA 4.520 4.520 4.607 -0.087 RESID 196 (P): CA 59.450 59.450 62.364 -2.913 RESID 196 (P): CB 29.740 29.740 32.378 -2.638 RESID 197 (E): N 120.775 120.775 120.128 0.647 RESID 197 (E): HA 4.403 4.403 4.435 -0.032 RESID 197 (E): CA 52.272 52.272 54.975 -2.703 RESID 197 (E): CB 26.014 26.014 29.520 -3.506 RESID 197 (E): H 8.420 8.420 8.465 -0.045 RESID 198 (P): HA 4.293 4.293 4.236 0.057 RESID 198 (P): CA 61.523 61.523 63.291 -1.768 RESID 198 (P): CB 29.844 29.844 32.139 -2.296 RESID 199 (A): N 123.905 123.905 124.265 -0.360 RESID 199 (A): HA 4.548 4.548 4.286 0.262 RESID 199 (A): CA 49.701 49.701 52.882 -3.181 RESID 199 (A): CB 18.693 18.693 19.325 -0.632 RESID 199 (A): H 7.598 7.598 8.468 -0.870 RESID 200 (G): N 109.462 109.462 105.230 4.232 RESID 200 (G): CA 41.807 41.807 45.038 -3.232 RESID 200 (G): H 8.490 8.490 8.234 0.256 RESID 201 (D): N 119.091 119.091 119.160 -0.069 RESID 201 (D): HA 4.594 4.594 4.879 -0.285 RESID 201 (D): CA 51.689 51.689 52.474 -0.785 RESID 201 (D): CB 39.128 39.128 42.198 -3.070 RESID 201 (D): H 8.568 8.568 7.800 0.768 RESID 202 (M): N 119.572 119.572 121.186 -1.614 RESID 202 (M): HA 4.245 4.245 4.558 -0.313 RESID 202 (M): CA 53.090 53.090 54.413 -1.323 RESID 202 (M): CB 30.395 30.395 32.537 -2.142 RESID 202 (M): H 8.448 8.448 8.264 0.184 RESID 203 (I): N 123.952 123.952 123.869 0.083 RESID 203 (I): HA 4.514 4.514 4.586 -0.072 RESID 203 (I): CA 57.199 57.199 59.027 -1.828 RESID 203 (I): CB 38.868 38.868 40.494 -1.626 RESID 203 (I): H 8.761 8.761 8.929 -0.168 RESID 204 (S): N 116.306 116.306 118.001 -1.695 RESID 204 (S): HA 5.443 5.443 5.384 0.059 RESID 204 (S): CA 53.196 53.196 56.602 -3.406 RESID 204 (S): CB 61.597 61.597 64.731 -3.134 RESID 204 (S): H 8.031 8.031 8.248 -0.217 RESID 205 (I): N 126.202 126.202 126.870 -0.668 RESID 205 (I): HA 4.587 4.587 4.655 -0.068 RESID 205 (I): CA 57.379 57.379 60.451 -3.072 RESID 205 (I): H 8.885 8.885 8.858 0.027 RESID 206 (T): N 117.531 117.531 117.773 -0.242 RESID 206 (T): HA 5.401 5.401 5.056 0.345 RESID 206 (T): CA 57.951 57.951 60.425 -2.474 RESID 206 (T): CB 69.033 69.033 70.378 -1.345 RESID 206 (T): H 8.191 8.191 8.207 -0.016 RESID 207 (E): N 125.429 125.429 124.462 0.967 RESID 207 (E): HA 4.665 4.665 4.728 -0.063 RESID 207 (E): CA 52.426 52.426 54.141 -1.715 RESID 207 (E): CB 31.341 31.341 32.515 -1.174 RESID 207 (E): H 9.087 9.087 8.504 0.583 RESID 208 (K): N 123.082 123.082 125.128 -2.046 RESID 208 (K): HA 5.125 5.125 4.844 0.281 RESID 208 (K): CA 52.331 52.331 54.913 -2.582 RESID 208 (K): CB 32.992 32.992 32.900 0.092 RESID 208 (K): H 8.512 8.512 8.573 -0.061 RESID 209 (I): N 125.011 125.011 127.540 -2.529 RESID 209 (I): HA 4.402 4.402 4.434 -0.032 RESID 209 (I): CA 56.865 56.865 58.959 -2.094 RESID 209 (I): CB 38.232 38.232 38.324 -0.092 RESID 209 (I): H 9.013 9.013 8.886 0.127 RESID 210 (Y): N 126.042 126.042 127.103 -1.061 RESID 210 (Y): HA 4.409 4.409 4.383 0.026 RESID 210 (Y): CA 58.038 58.038 59.159 -1.121 RESID 210 (Y): CB 35.578 35.578 39.373 -3.796 RESID 210 (Y): H 9.007 9.007 8.722 0.285 RESID 211 (V): N 122.127 122.127 122.593 -0.466 RESID 211 (V): HA 3.972 3.972 3.986 -0.014 RESID 211 (V): CA 56.961 56.961 60.337 -3.377 RESID 211 (V): CB 30.205 30.205 31.993 -1.788 RESID 211 (V): H 7.831 7.831 8.241 -0.410 RESID 212 (P): HA 5.042 5.042 4.571 0.471 RESID 212 (P): CA 60.929 60.929 62.862 -1.933 RESID 212 (P): CB 25.418 25.418 30.049 -4.630 RESID 213 (K): N 124.972 124.972 118.351 6.621 RESID 213 (K): HA 4.243 4.243 4.384 -0.141 RESID 213 (K): CA 55.431 55.431 58.907 -3.477 RESID 213 (K): CB 30.209 30.209 31.382 -1.173 RESID 213 (K): H 8.568 8.568 7.841 0.727 RESID 214 (N): N 115.132 115.132 116.915 -1.783 RESID 214 (N): HA 4.461 4.461 4.641 -0.180 RESID 214 (N): CA 52.661 52.661 55.239 -2.578 RESID 214 (N): CB 35.061 35.061 38.140 -3.079 RESID 214 (N): H 8.696 8.696 8.447 0.249 RESID 215 (E): N 118.788 118.788 116.850 1.938 RESID 215 (E): HA 3.974 3.974 4.243 -0.269 RESID 215 (E): CA 55.537 55.537 56.895 -1.358 RESID 215 (E): CB 28.048 28.048 31.311 -3.263 RESID 215 (E): H 7.708 7.708 8.134 -0.426 RESID 216 (Y): N 115.941 115.941 118.214 -2.273 RESID 216 (Y): HA 5.075 5.075 5.128 -0.053 RESID 216 (Y): CA 52.336 52.336 55.313 -2.978 RESID 216 (Y): CB 36.207 36.207 38.192 -1.985 RESID 216 (Y): H 7.333 7.333 7.521 -0.188 RESID 217 (P): HA 4.723 4.723 4.738 -0.015 RESID 217 (P): CB 29.600 29.600 32.289 -2.689 RESID 218 (D): N 116.369 116.369 116.437 -0.068 RESID 218 (D): HA 4.806 4.806 4.719 0.087 RESID 218 (D): CB 38.614 38.614 41.077 -2.463 RESID 218 (D): H 8.612 8.612 8.431 0.181 RESID 219 (Y): N 122.283 122.283 121.458 0.825 RESID 219 (Y): HA 4.200 4.200 4.486 -0.286 RESID 219 (Y): CA 55.811 55.811 58.069 -2.258 RESID 219 (Y): CB 37.281 37.281 40.638 -3.357 RESID 219 (Y): H 7.482 7.482 7.859 -0.377 RESID 220 (N): N 126.813 126.813 122.195 4.618 RESID 220 (N): HA 4.665 4.665 4.792 -0.127 RESID 220 (N): CA 48.256 48.256 51.053 -2.797 RESID 220 (N): CB 33.860 33.860 36.961 -3.101 RESID 220 (N): H 8.305 8.305 7.390 0.915 RESID 221 (F): N 124.085 124.085 120.480 3.605 RESID 221 (F): HA 4.009 4.009 4.420 -0.411 RESID 221 (F): CA 59.829 59.829 61.387 -1.558 RESID 221 (F): H 8.037 8.037 8.255 -0.218 RESID 222 (V): N 116.566 116.566 118.637 -2.071 RESID 222 (V): HA 3.094 3.094 3.738 -0.644 RESID 222 (V): CA 65.205 65.205 66.677 -1.472 RESID 222 (V): CB 29.151 29.151 31.271 -2.120 RESID 222 (V): H 8.198 8.198 7.970 0.228 RESID 223 (G): N 102.649 102.649 106.456 -3.807 RESID 223 (G): CA 43.339 43.339 46.468 -3.129 RESID 223 (G): H 7.674 7.674 7.743 -0.069 RESID 224 (R): N 119.227 119.227 121.325 -2.098 RESID 224 (R): HA 4.188 4.188 4.238 -0.050 RESID 224 (R): CA 54.847 54.847 57.596 -2.749 RESID 224 (R): H 6.626 6.626 7.440 -0.814 RESID 225 (I): N 116.401 116.401 117.692 -1.291 RESID 225 (I): HA 3.611 3.611 4.020 -0.409 RESID 225 (I): CA 60.810 60.810 62.774 -1.964 RESID 225 (I): CB 36.034 36.034 39.047 -3.013 RESID 225 (I): H 7.353 7.353 8.088 -0.735 RESID 226 (L): N 113.863 113.863 116.558 -2.695 RESID 226 (L): HA 3.817 3.817 4.228 -0.411 RESID 226 (L): CA 54.884 54.884 55.341 -0.457 RESID 226 (L): CB 38.696 38.696 42.532 -3.836 RESID 226 (L): H 7.466 7.466 7.455 0.011 RESID 227 (G): N 105.825 105.825 105.589 0.236 RESID 227 (G): CA 41.976 41.976 44.322 -2.346 RESID 227 (G): H 7.998 7.998 7.604 0.394 RESID 228 (P): HA 4.587 4.587 4.530 0.057 RESID 228 (P): CA 60.393 60.393 63.018 -2.625 RESID 228 (P): CB 28.263 28.263 31.726 -3.463 RESID 229 (R): N 122.741 122.741 121.310 1.431 RESID 229 (R): HA 4.157 4.157 3.870 0.287 RESID 229 (R): CA 53.711 53.711 56.967 -3.256 RESID 229 (R): H 11.042 11.042 9.031 2.011 RESID 230 (G): N 105.308 105.308 104.274 1.034 RESID 230 (G): CA 43.870 43.870 45.855 -1.985 RESID 230 (G): H 7.963 7.963 8.098 -0.135 RESID 231 (M): N 115.436 115.436 119.631 -4.195 RESID 231 (M): HA 4.060 4.060 4.126 -0.066 RESID 231 (M): CB 30.186 30.186 32.615 -2.429 RESID 231 (M): H 8.273 8.273 8.281 -0.008 RESID 232 (T): N 120.097 120.097 115.140 4.957 RESID 232 (T): HA 4.064 4.064 4.144 -0.080 RESID 232 (T): CA 64.205 64.205 66.223 -2.018 RESID 232 (T): CB 64.934 64.934 68.363 -3.429 RESID 232 (T): H 8.243 8.243 7.857 0.386 RESID 233 (A): N 128.050 128.050 124.925 3.125 RESID 233 (A): HA 3.983 3.983 4.183 -0.200 RESID 233 (A): CA 53.223 53.223 54.713 -1.490 RESID 233 (A): CB 15.405 15.405 18.532 -3.127 RESID 233 (A): H 7.596 7.596 7.594 0.002 RESID 234 (K): N 116.387 116.387 117.763 -1.376 RESID 234 (K): HA 4.178 4.178 4.052 0.126 RESID 234 (K): H 8.600 8.600 7.864 0.736 RESID 235 (Q): N 120.486 120.486 119.670 0.816 RESID 235 (Q): HA 3.995 3.995 4.135 -0.140 RESID 235 (Q): CA 56.028 56.028 58.291 -2.263 RESID 235 (Q): CB 25.560 25.560 28.249 -2.689 RESID 235 (Q): H 8.021 8.021 7.585 0.436 RESID 236 (L): N 121.862 121.862 120.729 1.133 RESID 236 (L): HA 4.255 4.255 4.190 0.065 RESID 236 (L): CA 55.757 55.757 57.375 -1.618 RESID 236 (L): CB 39.622 39.622 41.670 -2.048 RESID 236 (L): H 7.971 7.971 7.608 0.363 RESID 237 (E): N 122.004 122.004 117.392 4.612 RESID 237 (E): HA 4.174 4.174 4.340 -0.166 RESID 237 (E): CA 57.396 57.396 58.263 -0.867 RESID 237 (E): CB 27.425 27.425 29.389 -1.964 RESID 237 (E): H 8.571 8.571 7.874 0.697 RESID 238 (Q): N 120.043 120.043 118.096 1.947 RESID 238 (Q): HA 4.060 4.060 4.208 -0.148 RESID 238 (Q): CA 56.174 56.174 57.768 -1.594 RESID 238 (Q): CB 25.974 25.974 28.359 -2.385 RESID 238 (Q): H 8.168 8.168 7.646 0.522 RESID 239 (D): N 118.520 118.520 120.469 -1.949 RESID 239 (D): HA 4.489 4.489 4.530 -0.041 RESID 239 (D): CA 54.491 54.491 55.972 -1.481 RESID 239 (D): CB 38.590 38.590 41.363 -2.773 RESID 239 (D): H 8.830 8.830 7.956 0.874 RESID 240 (T): N 105.737 105.737 109.698 -3.961 RESID 240 (T): HA 4.462 4.462 4.481 -0.019 RESID 240 (T): CA 59.548 59.548 61.944 -2.396 RESID 240 (T): CB 70.045 70.045 70.806 -0.761 RESID 240 (T): H 7.927 7.927 7.788 0.139 RESID 241 (G): N 111.220 111.220 111.161 0.059 RESID 241 (G): CA 43.996 43.996 45.846 -1.850 RESID 241 (G): H 8.273 8.273 7.752 0.521 RESID 242 (C): N 117.075 117.075 119.179 -2.104 RESID 242 (C): HA 4.975 4.975 4.813 0.162 RESID 242 (C): CA 55.698 55.698 58.364 -2.666 RESID 242 (C): H 7.609 7.609 7.584 0.025 RESID 243 (K): N 120.980 120.980 121.870 -0.890 RESID 243 (K): HA 4.628 4.628 4.491 0.137 RESID 243 (K): CA 52.337 52.337 55.143 -2.806 RESID 243 (K): CB 32.166 32.166 33.249 -1.083 RESID 243 (K): H 8.800 8.800 8.808 -0.008 RESID 244 (I): N 124.101 124.101 127.538 -3.437 RESID 244 (I): HA 4.893 4.893 4.492 0.402 RESID 244 (I): CB 37.021 37.021 39.306 -2.285 RESID 244 (I): H 9.368 9.368 8.159 1.209 RESID 245 (M): N 124.778 124.778 127.121 -2.343 RESID 245 (M): HA 4.895 4.895 4.745 0.150 RESID 245 (M): CA 56.592 56.592 54.950 1.642 RESID 245 (M): H 8.938 8.938 8.530 0.408 RESID 246 (V): N 128.323 128.323 121.298 7.025 RESID 246 (V): HA 4.519 4.519 4.897 -0.378 RESID 246 (V): CA 60.826 60.826 60.928 -0.102 RESID 246 (V): CB 27.942 27.942 35.112 -7.170 RESID 246 (V): H 10.519 10.519 8.385 2.134 RESID 247 (R): N 131.251 131.251 124.668 6.583 RESID 247 (R): HA 4.564 4.564 4.881 -0.317 RESID 247 (R): CA 50.885 50.885 54.339 -3.454 RESID 247 (R): H 8.823 8.823 8.194 0.629 RESID 248 (G): CA 40.579 40.579 45.477 -4.898 RESID 248 (G): H 9.651 9.651 8.080 1.571 RESID 249 (K): N 121.902 121.902 122.464 -0.562 RESID 249 (K): HA 4.175 4.175 4.061 0.114 RESID 249 (K): CA 56.147 56.147 59.202 -3.055 RESID 249 (K): CB 30.081 30.081 32.408 -2.327 RESID 249 (K): H 9.021 9.021 8.355 0.666 RESID 250 (G): CA 42.573 42.573 46.217 -3.644 RESID 250 (G): H 9.642 9.642 8.741 0.901 RESID 251 (S): N 114.341 114.341 115.807 -1.466 RESID 251 (S): HA 4.010 4.010 4.714 -0.704 RESID 251 (S): CA 57.346 57.346 58.443 -1.097 RESID 251 (S): CB 60.867 60.867 63.374 -2.507 RESID 251 (S): H 8.394 8.394 8.067 0.327 RESID 252 (M): N 120.894 120.894 119.672 1.222 RESID 252 (M): HA 4.912 4.912 4.721 0.191 RESID 252 (M): CA 52.648 52.648 54.974 -2.326 RESID 252 (M): CB 31.516 31.516 33.218 -1.702 RESID 252 (M): H 8.069 8.069 7.236 0.833 RESID 253 (R): N 123.655 123.655 116.493 7.162 RESID 253 (R): HA 4.161 4.161 3.901 0.260 RESID 253 (R): CA 55.130 55.130 57.491 -2.361 RESID 253 (R): CB 27.905 27.905 28.023 -0.118 RESID 253 (R): H 8.603 8.603 8.878 -0.275 RESID 254 (D): N 118.471 118.471 115.609 2.862 RESID 254 (D): CB 38.398 38.398 39.359 -0.961 RESID 254 (D): H 8.131 8.131 8.653 -0.522 RESID 255 (K): N 124.590 124.590 113.984 10.606 RESID 255 (K): HA 4.215 4.215 3.865 0.350 RESID 255 (K): CA 55.313 55.313 57.344 -2.031 RESID 255 (K): CB 29.873 29.873 29.780 0.093 RESID 255 (K): H 8.484 8.484 7.983 0.501 RESID 256 (S): N 116.799 116.799 109.155 7.644 RESID 256 (S): HA 4.335 4.335 3.968 0.367 RESID 256 (S): CA 57.958 57.958 60.366 -2.408 RESID 256 (S): CB 60.238 60.238 62.892 -2.654 RESID 256 (S): H 8.425 8.425 8.617 -0.192 RESID 257 (K): N 123.862 123.862 116.448 7.414 RESID 257 (K): HA 4.135 4.135 4.449 -0.314 RESID 257 (K): CA 55.503 55.503 55.864 -0.361 RESID 257 (K): CB 30.002 30.002 33.942 -3.940 RESID 257 (K): H 7.896 7.896 7.707 0.189 RESID 258 (E): N 121.213 121.213 121.715 -0.502 RESID 258 (E): HA 4.039 4.039 4.379 -0.340 RESID 258 (E): CB 27.541 27.541 30.889 -3.348 RESID 258 (E): H 8.088 8.088 8.194 -0.106 RESID 259 (S): N 113.805 113.805 117.864 -4.059 RESID 259 (S): HA 4.180 4.180 4.608 -0.428 RESID 259 (S): CA 57.840 57.840 58.096 -0.256 RESID 259 (S): CB 60.505 60.505 63.660 -3.155 RESID 259 (S): H 8.088 8.088 8.326 -0.238 RESID 260 (A): N 122.760 122.760 129.308 -6.548 RESID 260 (A): HA 4.139 4.139 4.529 -0.390 RESID 260 (A): CA 50.798 50.798 52.474 -1.676 RESID 260 (A): CB 15.881 15.881 19.343 -3.462 RESID 260 (A): H 7.727 7.727 8.698 -0.971 RESID 263 (G): N 112.290 112.290 108.361 3.929 RESID 263 (G): CA 42.713 42.713 45.743 -3.030 RESID 263 (G): H 8.937 8.937 8.232 0.705 RESID 264 (K): N 120.287 120.287 118.981 1.306 RESID 264 (K): HA 4.361 4.361 4.572 -0.211 RESID 264 (K): CA 52.901 52.901 55.197 -2.296 RESID 264 (K): H 7.859 7.859 7.873 -0.014 RESID 265 (A): N 125.635 125.635 123.145 2.490 RESID 265 (A): HA 4.207 4.207 4.463 -0.256 RESID 265 (A): CA 50.709 50.709 50.912 -0.203 RESID 265 (A): CB 15.840 15.840 20.460 -4.620 RESID 265 (A): H 8.433 8.433 8.592 -0.159 RESID 266 (N): N 115.845 115.845 117.021 -1.176 RESID 266 (N): HA 4.576 4.576 4.263 0.313 RESID 266 (N): CA 52.589 52.589 54.172 -1.583 RESID 266 (N): CB 35.424 35.424 37.368 -1.944 RESID 266 (N): H 8.666 8.666 8.645 0.021 RESID 267 (W): N 120.265 120.265 117.655 2.610 RESID 267 (W): HA 4.581 4.581 4.891 -0.310 RESID 267 (W): CA 54.477 54.477 55.380 -0.903 RESID 267 (W): CB 25.853 25.853 29.863 -4.010 RESID 267 (W): H 8.107 8.107 7.254 0.853 RESID 268 (E): N 117.073 117.073 118.894 -1.821 RESID 268 (E): HA 4.100 4.100 4.513 -0.413 RESID 268 (E): H 8.122 8.122 7.496 0.626 RESID 269 (H): N 117.078 117.078 116.052 1.026 RESID 269 (H): HA 4.615 4.615 4.310 0.305 RESID 269 (H): CA 54.621 54.621 57.319 -2.699 RESID 269 (H): CB 28.133 28.133 27.251 0.882 RESID 269 (H): H 8.123 8.123 8.543 -0.420 RESID 270 (L): N 119.587 119.587 117.504 2.083 RESID 270 (L): HA 4.078 4.078 4.177 -0.099 RESID 270 (L): CA 53.396 53.396 56.100 -2.704 RESID 270 (L): H 7.414 7.414 7.759 -0.345 RESID 271 (E): N 116.068 116.068 114.538 1.530 RESID 271 (E): HA 4.426 4.426 4.019 0.407 RESID 271 (E): CA 53.353 53.353 57.049 -3.696 RESID 271 (E): CB 27.355 27.355 28.656 -1.301 RESID 271 (E): H 7.823 7.823 8.015 -0.192 RESID 272 (D): N 121.904 121.904 117.300 4.604 RESID 272 (D): HA 4.954 4.954 4.712 0.242 RESID 272 (D): CA 49.338 49.338 53.127 -3.789 RESID 272 (D): CB 40.693 40.693 41.938 -1.246 RESID 272 (D): H 8.203 8.203 7.951 0.252 RESID 273 (D): N 121.414 121.414 120.293 1.121 RESID 273 (D): HA 4.834 4.834 4.626 0.208 RESID 273 (D): CA 52.365 52.365 54.553 -2.188 RESID 273 (D): CB 39.709 39.709 42.316 -2.607 RESID 273 (D): H 8.676 8.676 8.638 0.038 RESID 274 (L): N 122.979 122.979 119.835 3.144 RESID 274 (L): HA 4.630 4.630 4.412 0.218 RESID 274 (L): CA 54.081 54.081 56.280 -2.199 RESID 274 (L): CB 39.565 39.565 40.505 -0.940 RESID 274 (L): H 8.482 8.482 8.518 -0.036 RESID 275 (H): N 123.752 123.752 120.703 3.049 RESID 275 (H): HA 5.149 5.149 4.821 0.328 RESID 275 (H): CA 52.690 52.690 54.298 -1.608 RESID 275 (H): CB 28.687 28.687 33.294 -4.607 RESID 275 (H): H 9.203 9.203 9.118 0.085 RESID 276 (V): N 118.465 118.465 119.223 -0.758 RESID 276 (V): HA 4.609 4.609 4.644 -0.035 RESID 276 (V): CA 57.835 57.835 61.053 -3.218 RESID 276 (V): H 9.069 9.069 8.858 0.211 RESID 277 (L): N 127.820 127.820 126.255 1.565 RESID 277 (L): HA 5.139 5.139 5.544 -0.405 RESID 277 (L): CB 42.009 42.009 46.834 -4.825 RESID 277 (L): H 9.537 9.537 9.006 0.531 RESID 278 (V): N 124.227 124.227 124.199 0.028 RESID 278 (V): HA 4.855 4.855 4.878 -0.023 RESID 278 (V): CA 58.076 58.076 61.150 -3.074 RESID 278 (V): H 8.849 8.849 8.646 0.203 RESID 279 (Q): N 126.897 126.897 127.853 -0.956 RESID 279 (Q): HA 5.404 5.404 5.142 0.262 RESID 279 (Q): CA 51.082 51.082 54.616 -3.534 RESID 279 (Q): CB 30.449 30.449 32.031 -1.582 RESID 279 (Q): H 8.982 8.982 8.671 0.311 RESID 280 (C): N 125.882 125.882 122.763 3.119 RESID 280 (C): HA 4.689 4.689 4.867 -0.178 RESID 280 (C): CB 28.581 28.581 30.486 -1.905 RESID 280 (C): H 8.965 8.965 9.230 -0.265 RESID 281 (E): N 128.541 128.541 125.074 3.467 RESID 281 (E): HA 5.693 5.693 5.279 0.414 RESID 281 (E): CA 51.662 51.662 54.776 -3.114 RESID 281 (E): CB 29.476 29.476 33.196 -3.720 RESID 281 (E): H 8.419 8.419 8.717 -0.298 RESID 282 (D): N 124.692 124.692 121.575 3.117 RESID 282 (D): HA 4.723 4.723 4.880 -0.157 RESID 282 (D): CB 40.341 40.341 44.108 -3.767 RESID 282 (D): H 8.868 8.868 8.276 0.592 RESID 283 (T): N 112.725 112.725 113.366 -0.641 RESID 283 (T): HA 4.723 4.723 4.678 0.045 RESID 283 (T): CB 67.165 67.165 69.812 -2.647 RESID 283 (T): H 10.519 10.519 8.376 2.143 RESID 284 (E): N 122.988 122.988 121.126 1.862 RESID 284 (E): HA 3.999 3.999 3.945 0.054 RESID 284 (E): CA 57.597 57.597 59.133 -1.536 RESID 284 (E): CB 27.567 27.567 29.289 -1.722 RESID 284 (E): H 9.108 9.108 8.992 0.116 RESID 285 (N): N 113.320 113.320 112.900 0.420 RESID 285 (N): HA 4.562 4.562 4.799 -0.237 RESID 285 (N): CA 51.484 51.484 53.696 -2.212 RESID 285 (N): CB 34.389 34.389 39.007 -4.618 RESID 285 (N): H 8.281 8.281 8.157 0.124 RESID 286 (R): N 118.847 118.847 118.648 0.199 RESID 286 (R): HA 4.393 4.393 4.518 -0.125 RESID 286 (R): CA 54.707 54.707 56.659 -1.952 RESID 286 (R): H 7.847 7.847 7.681 0.166 RESID 287 (V): N 118.440 118.440 121.115 -2.675 RESID 287 (V): HA 3.697 3.697 3.664 0.033 RESID 287 (V): CA 63.027 63.027 65.018 -1.991 RESID 287 (V): CB 28.764 28.764 31.920 -3.156 RESID 287 (V): H 8.353 8.353 8.161 0.192 RESID 288 (H): N 119.101 119.101 118.144 0.957 RESID 288 (H): HA 4.285 4.285 4.334 -0.049 RESID 288 (H): CA 56.820 56.820 59.390 -2.570 RESID 288 (H): CB 25.934 25.934 29.422 -3.488 RESID 288 (H): H 8.090 8.090 8.080 0.010 RESID 289 (I): N 121.103 121.103 120.204 0.899 RESID 289 (I): HA 3.738 3.738 3.749 -0.011 RESID 289 (I): CA 61.959 61.959 65.194 -3.235 RESID 289 (I): CB 35.986 35.986 37.653 -1.667 RESID 289 (I): H 7.320 7.320 8.127 -0.807 RESID 290 (K): N 120.504 120.504 119.492 1.012 RESID 290 (K): HA 4.010 4.010 4.076 -0.066 RESID 290 (K): CA 57.206 57.206 59.510 -2.304 RESID 290 (K): CB 31.015 31.015 32.337 -1.321 RESID 290 (K): H 7.804 7.804 7.595 0.209 RESID 291 (L): N 119.933 119.933 121.928 -1.995 RESID 291 (L): HA 4.102 4.102 4.111 -0.009 RESID 291 (L): CA 55.616 55.616 57.562 -1.946 RESID 291 (L): CB 39.739 39.739 42.171 -2.432 RESID 291 (L): H 8.192 8.192 7.661 0.531 RESID 292 (Q): N 116.950 116.950 117.737 -0.787 RESID 292 (Q): HA 3.929 3.929 4.036 -0.107 RESID 292 (Q): CA 56.535 56.535 58.592 -2.057 RESID 292 (Q): CB 25.256 25.256 28.216 -2.960 RESID 292 (Q): H 8.014 8.014 8.581 -0.567 RESID 293 (A): N 120.597 120.597 121.407 -0.810 RESID 293 (A): HA 4.232 4.232 4.329 -0.097 RESID 293 (A): CA 52.279 52.279 54.409 -2.130 RESID 293 (A): CB 15.245 15.245 18.483 -3.238 RESID 293 (A): H 7.565 7.565 7.584 -0.019 RESID 294 (A): N 121.033 121.033 122.227 -1.194 RESID 294 (A): HA 4.073 4.073 4.032 0.041 RESID 294 (A): CA 53.013 53.013 55.074 -2.061 RESID 294 (A): CB 17.471 17.471 18.801 -1.330 RESID 294 (A): H 7.873 7.873 7.743 0.130 RESID 295 (L): N 118.354 118.354 116.369 1.985 RESID 295 (L): HA 3.811 3.811 4.104 -0.293 RESID 295 (L): CA 55.744 55.744 57.745 -2.001 RESID 295 (L): CB 38.901 38.901 40.973 -2.072 RESID 295 (L): H 8.913 8.913 8.176 0.737 RESID 296 (E): N 116.959 116.959 119.518 -2.559 RESID 296 (E): HA 3.962 3.962 3.994 -0.032 RESID 296 (E): CA 56.782 56.782 59.235 -2.453 RESID 296 (E): CB 26.745 26.745 29.011 -2.266 RESID 296 (E): H 7.982 7.982 8.028 -0.046 RESID 297 (Q): N 116.810 116.810 118.091 -1.281 RESID 297 (Q): HA 4.073 4.073 4.182 -0.109 RESID 297 (Q): CA 56.281 56.281 58.037 -1.756 RESID 297 (Q): H 7.362 7.362 7.606 -0.244 RESID 298 (V): N 119.803 119.803 117.033 2.770 RESID 298 (V): HA 3.473 3.473 3.861 -0.388 RESID 298 (V): CA 64.317 64.317 65.655 -1.338 RESID 298 (V): CB 28.926 28.926 31.638 -2.712 RESID 298 (V): H 8.416 8.416 7.500 0.916 RESID 299 (K): N 117.554 117.554 119.574 -2.020 RESID 299 (K): HA 3.733 3.733 4.115 -0.382 RESID 299 (K): CA 58.077 58.077 59.315 -1.238 RESID 299 (K): CB 29.544 29.544 32.238 -2.694 RESID 299 (K): H 8.618 8.618 7.987 0.631 RESID 300 (K): N 116.590 116.590 117.064 -0.474 RESID 300 (K): HA 4.040 4.040 4.161 -0.121 RESID 300 (K): CA 56.469 56.469 57.415 -0.946 RESID 300 (K): CB 29.910 29.910 32.537 -2.627 RESID 300 (K): H 7.196 7.196 7.632 -0.436 RESID 301 (L): N 117.551 117.551 117.572 -0.021 RESID 301 (L): HA 4.257 4.257 4.275 -0.018 RESID 301 (L): CA 53.245 53.245 54.791 -1.546 RESID 301 (L): CB 39.570 39.570 42.647 -3.077 RESID 301 (L): H 7.470 7.470 7.581 -0.111 RESID 302 (L): N 116.885 116.885 118.556 -1.671 RESID 302 (L): HA 4.376 4.376 4.437 -0.061 RESID 302 (L): CA 52.181 52.181 55.803 -3.622 RESID 302 (L): H 7.316 7.316 7.101 0.215 RESID 303 (I): N 117.289 117.289 119.690 -2.401 RESID 303 (I): HA 4.313 4.313 4.241 0.072 RESID 303 (I): CA 55.028 55.028 57.677 -2.649 RESID 303 (I): CB 36.552 36.552 38.430 -1.878 RESID 303 (I): H 6.791 6.791 7.399 -0.608 RESID 304 (P): HA 3.586 3.586 4.450 -0.864 RESID 304 (P): CA 60.079 60.079 62.475 -2.396 RESID 304 (P): CB 28.980 28.980 31.982 -3.002 RESID 305 (A): N 126.481 126.481 120.859 5.622 RESID 305 (A): HA 4.576 4.576 4.769 -0.193 RESID 305 (A): CA 47.390 47.390 49.943 -2.553 RESID 305 (A): CB 15.595 15.595 19.493 -3.898 RESID 305 (A): H 7.742 7.742 8.386 -0.644 RESID 306 (P): HA 4.364 4.364 4.405 -0.041 RESID 306 (P): CA 60.735 60.735 62.419 -1.685 RESID 306 (P): CB 29.180 29.180 32.227 -3.047 RESID 307 (E): N 124.401 124.401 120.030 4.371 RESID 307 (E): HA 4.052 4.052 4.127 -0.075 RESID 307 (E): CA 55.918 55.918 57.957 -2.039 RESID 307 (E): CB 26.963 26.963 29.673 -2.710 RESID 307 (E): H 8.797 8.797 8.602 0.195 RESID 308 (G): N 112.042 112.042 111.989 0.053 RESID 308 (G): CA 42.933 42.933 45.875 -2.942 RESID 308 (G): H 8.135 8.135 9.021 -0.886 RESID 309 (T): N 108.826 108.826 109.763 -0.937 RESID 309 (T): CB 67.931 67.931 70.809 -2.878 RESID 309 (T): H 7.881 7.881 7.572 0.309 RESID 310 (D): N 123.569 123.569 122.688 0.881 RESID 310 (D): HA 4.441 4.441 4.825 -0.384 RESID 310 (D): CB 38.174 38.174 41.059 -2.885 RESID 310 (D): H 8.454 8.454 8.187 0.267 RESID 311 (E): N 126.501 126.501 122.462 4.039 RESID 311 (E): HA 4.140 4.140 4.120 0.020 RESID 311 (E): CA 55.684 55.684 58.445 -2.761 RESID 311 (E): CB 27.055 27.055 29.455 -2.400 RESID 311 (E): H 8.288 8.288 8.752 -0.464 RESID 312 (L): N 119.889 119.889 121.171 -1.282 RESID 312 (L): HA 4.142 4.142 4.187 -0.045 RESID 312 (L): CA 55.352 55.352 56.807 -1.455 RESID 312 (L): CB 38.195 38.195 40.923 -2.728 RESID 312 (L): H 8.069 8.069 7.881 0.188 RESID 313 (K): N 122.866 122.866 118.650 4.216 RESID 313 (K): HA 4.306 4.306 4.093 0.213 RESID 313 (K): CA 56.044 56.044 58.885 -2.841 RESID 313 (K): H 7.651 7.651 8.318 -0.667 RESID 314 (R): N 118.632 118.632 119.321 -0.689 RESID 314 (R): HA 3.682 3.682 4.229 -0.547 RESID 314 (R): CA 58.003 58.003 58.812 -0.809 RESID 314 (R): CB 27.229 27.229 30.636 -3.406 RESID 314 (R): H 7.833 7.833 7.501 0.332 RESID 315 (K): N 117.264 117.264 118.279 -1.015 RESID 315 (K): HA 3.978 3.978 4.164 -0.186 RESID 315 (K): CB 29.905 29.905 32.113 -2.208 RESID 315 (K): H 7.876 7.876 8.331 -0.455 RESID 316 (Q): N 120.021 120.021 118.667 1.354 RESID 316 (Q): HA 3.968 3.968 4.243 -0.275 RESID 316 (Q): CA 56.546 56.546 57.872 -1.326 RESID 316 (Q): H 8.238 8.238 7.675 0.563 RESID 317 (L): N 116.959 116.959 119.369 -2.410 RESID 317 (L): HA 3.764 3.764 4.124 -0.360 RESID 317 (L): CA 54.973 54.973 56.618 -1.645 RESID 317 (L): H 8.283 8.283 7.645 0.638 RESID 318 (M): N 123.694 123.694 119.614 4.080 RESID 318 (M): HA 3.978 3.978 4.191 -0.213 RESID 318 (M): CB 30.412 30.412 32.257 -1.845 RESID 318 (M): H 8.317 8.317 7.617 0.700 RESID 319 (E): N 120.068 120.068 119.300 0.768 RESID 319 (E): HA 3.782 3.782 4.001 -0.219 RESID 319 (E): CA 57.181 57.181 58.615 -1.434 RESID 319 (E): CB 26.155 26.155 29.161 -3.006 RESID 319 (E): H 8.502 8.502 7.779 0.723 RESID 320 (L): N 118.718 118.718 120.760 -2.042 RESID 320 (L): HA 3.805 3.805 4.078 -0.273 RESID 320 (L): CA 54.995 54.995 57.717 -2.722 RESID 320 (L): CB 40.486 40.486 41.912 -1.426 RESID 320 (L): H 8.579 8.579 7.768 0.811 RESID 321 (A): N 119.375 119.375 120.538 -1.163 RESID 321 (A): HA 4.134 4.134 4.564 -0.430 RESID 321 (A): CA 51.017 51.017 54.407 -3.390 RESID 321 (A): CB 14.921 14.921 18.382 -3.461 RESID 321 (A): H 6.929 6.929 7.505 -0.576 RESID 322 (I): N 120.169 120.169 116.353 3.816 RESID 322 (I): HA 3.640 3.640 4.012 -0.372 RESID 322 (I): CA 62.712 62.712 61.720 0.992 RESID 322 (I): CB 35.126 35.126 37.045 -1.919 RESID 322 (I): H 7.952 7.952 7.149 0.803 RESID 323 (I): N 121.418 121.418 119.875 1.543 RESID 323 (I): HA 3.723 3.723 3.797 -0.074 RESID 323 (I): CA 62.690 62.690 64.235 -1.545 RESID 323 (I): CB 35.749 35.749 38.534 -2.785 RESID 323 (I): H 8.109 8.109 7.839 0.270 RESID 324 (N): N 116.480 116.480 115.628 0.852 RESID 324 (N): HA 4.727 4.727 4.724 0.003 RESID 324 (N): CB 36.180 36.180 39.034 -2.854 RESID 324 (N): H 8.458 8.458 7.766 0.693 RESID 325 (G): N 109.407 109.407 107.712 1.695 RESID 325 (G): CA 44.010 44.010 45.886 -1.876 RESID 325 (G): H 7.910 7.910 7.831 0.079 RESID 326 (T): N 110.674 110.674 116.633 -5.959 RESID 326 (T): HA 4.574 4.574 4.473 0.101 RESID 326 (T): CA 57.906 57.906 60.861 -2.955 RESID 326 (T): H 8.757 8.757 8.228 0.529 RESID 327 (Y): N 122.917 122.917 120.460 2.457 RESID 327 (Y): HA 4.263 4.263 4.473 -0.210 RESID 327 (Y): CA 56.562 56.562 56.715 -0.153 RESID 327 (Y): CB 36.024 36.024 38.284 -2.260 RESID 327 (Y): H 7.366 7.366 7.555 -0.189 RESID 328 (R): N 130.680 130.680 123.199 7.481 RESID 328 (R): HA 4.586 4.586 4.628 -0.042 RESID 328 (R): CA 49.939 49.939 54.093 -4.154 RESID 328 (R): CB 28.483 28.483 30.855 -2.372 RESID 328 (R): H 9.161 9.161 8.680 0.481 RESID 329 (P): HA 4.229 4.229 4.457 -0.228 RESID 329 (P): CA 60.011 60.011 63.392 -3.381 RESID 329 (P): CB 29.053 29.053 32.627 -3.574 RESID 330 (M): N 122.104 122.104 115.782 6.322 RESID 330 (M): HA 4.407 4.407 4.189 0.218 RESID 330 (M): CA 52.812 52.812 55.984 -3.172 RESID 330 (M): CB 30.785 30.785 31.864 -1.079 RESID 330 (M): H 8.246 8.246 7.876 0.370 RESID 331 (K): N 122.697 122.697 117.745 4.952 RESID 331 (K): HA 4.313 4.313 4.266 0.047 RESID 331 (K): CA 53.539 53.539 56.680 -3.141 RESID 331 (K): CB 30.620 30.620 32.238 -1.618 RESID 331 (K): H 8.243 8.243 8.218 0.025 RESID 332 (S): N 118.967 118.967 117.929 1.038 RESID 332 (S): HA 4.728 4.728 4.572 0.156 RESID 332 (S): CB 60.800 60.800 63.231 -2.431 RESID 332 (S): H 8.342 8.342 7.868 0.474 RESID 333 (P): HA 4.436 4.436 4.638 -0.202 RESID 333 (P): CA 60.532 60.532 62.949 -2.417 RESID 333 (P): CB 29.365 29.365 32.298 -2.933 RESID 334 (N): N 119.781 119.781 118.494 1.287 RESID 334 (N): HA 4.942 4.942 4.988 -0.046 RESID 334 (N): CA 48.632 48.632 52.114 -3.482 RESID 334 (N): CB 36.141 36.141 38.689 -2.548 RESID 334 (N): H 8.350 8.350 8.275 0.075 RESID 335 (P): HA 4.397 4.397 4.531 -0.134 RESID 335 (P): CA 60.840 60.840 63.204 -2.364 N HA C CA CB H RESID 197 (E): 0.647 -0.032 ----- -2.703 -3.506 -0.045 RESID 198 (P): ----- 0.057 ----- -1.768 -2.296 ----- RESID 199 (A): -0.360 0.262 ----- -3.181 -0.632 -0.870 RESID 200 (G): 4.232 ----- ----- -3.232 ----- 0.256 RESID 201 (D): -0.069 -0.285 ----- -0.785 -3.070 0.768 RESID 202 (M): -1.614 -0.313 ----- -1.323 -2.142 0.184 RESID 203 (I): 0.083 -0.072 ----- -1.828 -1.626 -0.168 RESID 204 (S): -1.695 0.059 ----- -3.406 -3.134 -0.217 RESID 205 (I): -0.668 -0.068 ----- -3.072 ----- 0.027 RESID 206 (T): -0.242 0.345 ----- -2.474 -1.345 -0.016 RESID 207 (E): 0.967 -0.063 ----- -1.715 -1.174 0.583 RESID 208 (K): -2.046 0.281 ----- -2.582 0.092 -0.061 RESID 209 (I): -2.529 -0.032 ----- -2.094 -0.092 0.127 RESID 210 (Y): -1.061 0.026 ----- -1.121 -3.796 0.285 RESID 211 (V): -0.466 -0.014 ----- -3.377 -1.788 -0.410 RESID 212 (P): ----- 0.471 ----- -1.933 -4.630 ----- RESID 213 (K): 6.621 -0.141 ----- -3.477 -1.173 0.727 RESID 214 (N): -1.783 -0.180 ----- -2.578 -3.079 0.249 RESID 215 (E): 1.938 -0.269 ----- -1.358 -3.263 -0.426 RESID 216 (Y): -2.273 -0.053 ----- -2.978 -1.985 -0.188 RESID 217 (P): ----- -0.015 ----- ----- -2.689 ----- RESID 218 (D): -0.068 0.087 ----- ----- -2.463 0.181 RESID 219 (Y): 0.825 -0.286 ----- -2.258 -3.357 -0.377 RESID 220 (N): 4.618 -0.127 ----- -2.797 -3.101 0.915 RESID 221 (F): 3.605 -0.411 ----- -1.558 ----- -0.218 RESID 222 (V): -2.071 -0.644 ----- -1.472 -2.120 0.228 RESID 223 (G): -3.807 ----- ----- -3.129 ----- -0.069 RESID 224 (R): -2.098 -0.050 ----- -2.749 ----- -0.814 RESID 225 (I): -1.291 -0.409 ----- -1.964 -3.013 -0.735 RESID 226 (L): -2.695 -0.411 ----- -0.457 -3.836 0.011 RESID 227 (G): 0.236 ----- ----- -2.346 ----- 0.394 RESID 228 (P): ----- 0.057 ----- -2.625 -3.463 ----- RESID 229 (R): 1.431 0.287 ----- -3.256 ----- 2.011 RESID 230 (G): 1.034 ----- ----- -1.985 ----- -0.135 RESID 231 (M): -4.195 -0.066 ----- ----- -2.429 -0.008 RESID 232 (T): 4.957 -0.080 ----- -2.018 -3.429 0.386 RESID 233 (A): 3.125 -0.200 ----- -1.490 -3.127 0.002 RESID 234 (K): -1.376 0.126 ----- ----- ----- 0.736 RESID 235 (Q): 0.816 -0.140 ----- -2.263 -2.689 0.436 RESID 236 (L): 1.133 0.065 ----- -1.618 -2.048 0.363 RESID 237 (E): 4.612 -0.166 ----- -0.867 -1.964 0.697 RESID 238 (Q): 1.947 -0.148 ----- -1.594 -2.385 0.522 RESID 239 (D): -1.949 -0.041 ----- -1.481 -2.773 0.874 RESID 240 (T): -3.961 -0.019 ----- -2.396 -0.761 0.139 RESID 241 (G): 0.059 ----- ----- -1.850 ----- 0.521 RESID 242 (C): -2.104 0.162 ----- -2.666 ----- 0.025 RESID 243 (K): -0.890 0.137 ----- -2.806 -1.083 -0.008 RESID 244 (I): -3.437 0.402 ----- ----- -2.285 1.209 RESID 245 (M): -2.343 0.150 ----- 1.642 ----- 0.408 RESID 246 (V): 7.025 -0.378 ----- -0.102 -7.170 2.134 RESID 247 (R): 6.583 -0.317 ----- -3.454 ----- 0.629 RESID 248 (G): ----- ----- ----- -4.898 ----- 1.571 RESID 249 (K): -0.562 0.114 ----- -3.055 -2.327 0.666 RESID 250 (G): ----- ----- ----- -3.644 ----- 0.901 RESID 251 (S): -1.466 -0.704 ----- -1.097 -2.507 0.327 RESID 252 (M): 1.222 0.191 ----- -2.326 -1.702 0.833 RESID 253 (R): 7.162 0.260 ----- -2.361 -0.118 -0.275 RESID 254 (D): 2.862 ----- ----- ----- -0.961 -0.522 RESID 255 (K): 10.606 0.350 ----- -2.031 0.093 0.501 RESID 256 (S): 7.644 0.367 ----- -2.408 -2.654 -0.192 RESID 257 (K): 7.414 -0.314 ----- -0.361 -3.940 0.189 RESID 258 (E): -0.502 -0.340 ----- ----- -3.348 -0.106 RESID 259 (S): -4.059 -0.428 ----- -0.256 -3.155 -0.238 RESID 260 (A): -6.548 -0.390 ----- -1.676 -3.462 -0.971 RESID 263 (G): 3.929 ----- ----- -3.030 ----- 0.705 RESID 264 (K): 1.306 -0.211 ----- -2.296 ----- -0.014 RESID 265 (A): 2.490 -0.256 ----- -0.203 -4.620 -0.159 RESID 266 (N): -1.176 0.313 ----- -1.583 -1.944 0.021 RESID 267 (W): 2.610 -0.310 ----- -0.903 -4.010 0.853 RESID 268 (E): -1.821 -0.413 ----- ----- ----- 0.626 RESID 269 (H): 1.026 0.305 ----- -2.699 0.882 -0.420 RESID 270 (L): 2.083 -0.099 ----- -2.704 ----- -0.345 RESID 271 (E): 1.530 0.407 ----- -3.696 -1.301 -0.192 RESID 272 (D): 4.604 0.242 ----- -3.789 -1.246 0.252 RESID 273 (D): 1.121 0.208 ----- -2.188 -2.607 0.038 RESID 274 (L): 3.144 0.218 ----- -2.199 -0.940 -0.036 RESID 275 (H): 3.049 0.328 ----- -1.608 -4.607 0.085 RESID 276 (V): -0.758 -0.035 ----- -3.218 ----- 0.211 RESID 277 (L): 1.565 -0.405 ----- ----- -4.825 0.531 RESID 278 (V): 0.028 -0.023 ----- -3.074 ----- 0.203 RESID 279 (Q): -0.956 0.262 ----- -3.534 -1.582 0.311 RESID 280 (C): 3.119 -0.178 ----- ----- -1.905 -0.265 RESID 281 (E): 3.467 0.414 ----- -3.114 -3.720 -0.298 RESID 282 (D): 3.117 -0.157 ----- ----- -3.767 0.592 RESID 283 (T): -0.641 0.045 ----- ----- -2.647 2.143 RESID 284 (E): 1.862 0.054 ----- -1.536 -1.722 0.116 RESID 285 (N): 0.420 -0.237 ----- -2.212 -4.618 0.124 RESID 286 (R): 0.199 -0.125 ----- -1.952 ----- 0.166 RESID 287 (V): -2.675 0.033 ----- -1.991 -3.156 0.192 RESID 288 (H): 0.957 -0.049 ----- -2.570 -3.488 0.010 RESID 289 (I): 0.899 -0.011 ----- -3.235 -1.667 -0.807 RESID 290 (K): 1.012 -0.066 ----- -2.304 -1.321 0.209 RESID 291 (L): -1.995 -0.009 ----- -1.946 -2.432 0.531 RESID 292 (Q): -0.787 -0.107 ----- -2.057 -2.960 -0.567 RESID 293 (A): -0.810 -0.097 ----- -2.130 -3.238 -0.019 RESID 294 (A): -1.194 0.041 ----- -2.061 -1.330 0.130 RESID 295 (L): 1.985 -0.293 ----- -2.001 -2.072 0.737 RESID 296 (E): -2.559 -0.032 ----- -2.453 -2.266 -0.046 RESID 297 (Q): -1.281 -0.109 ----- -1.756 ----- -0.244 RESID 298 (V): 2.770 -0.388 ----- -1.338 -2.712 0.916 RESID 299 (K): -2.020 -0.382 ----- -1.238 -2.694 0.631 RESID 300 (K): -0.474 -0.121 ----- -0.946 -2.627 -0.436 RESID 301 (L): -0.021 -0.018 ----- -1.546 -3.077 -0.111 RESID 302 (L): -1.671 -0.061 ----- -3.622 ----- 0.215 RESID 303 (I): -2.401 0.072 ----- -2.649 -1.878 -0.608 RESID 304 (P): ----- -0.864 ----- -2.396 -3.002 ----- RESID 305 (A): 5.622 -0.193 ----- -2.553 -3.898 -0.644 RESID 306 (P): ----- -0.041 ----- -1.685 -3.047 ----- RESID 307 (E): 4.371 -0.075 ----- -2.039 -2.710 0.195 RESID 308 (G): 0.053 ----- ----- -2.942 ----- -0.886 RESID 309 (T): -0.937 ----- ----- ----- -2.878 0.309 RESID 310 (D): 0.881 -0.384 ----- ----- -2.885 0.267 RESID 311 (E): 4.039 0.020 ----- -2.761 -2.400 -0.464 RESID 312 (L): -1.282 -0.045 ----- -1.455 -2.728 0.188 RESID 313 (K): 4.216 0.213 ----- -2.841 ----- -0.667 RESID 314 (R): -0.689 -0.547 ----- -0.809 -3.406 0.332 RESID 315 (K): -1.015 -0.186 ----- ----- -2.208 -0.455 RESID 316 (Q): 1.354 -0.275 ----- -1.326 ----- 0.563 RESID 317 (L): -2.410 -0.360 ----- -1.645 ----- 0.638 RESID 318 (M): 4.080 -0.213 ----- ----- -1.845 0.700 RESID 319 (E): 0.768 -0.219 ----- -1.434 -3.006 0.723 RESID 320 (L): -2.042 -0.273 ----- -2.722 -1.426 0.811 RESID 321 (A): -1.163 -0.430 ----- -3.390 -3.461 -0.576 RESID 322 (I): 3.816 -0.372 ----- 0.992 -1.919 0.803 RESID 323 (I): 1.543 -0.074 ----- -1.545 -2.785 0.270 RESID 324 (N): 0.852 0.003 ----- ----- -2.854 0.693 RESID 325 (G): 1.695 ----- ----- -1.876 ----- 0.079 RESID 326 (T): -5.959 0.101 ----- -2.955 ----- 0.529 RESID 327 (Y): 2.457 -0.210 ----- -0.153 -2.260 -0.189 RESID 328 (R): 7.481 -0.042 ----- -4.154 -2.372 0.481 RESID 329 (P): ----- -0.228 ----- -3.381 -3.574 ----- RESID 330 (M): 6.322 0.218 ----- -3.172 -1.079 0.370 RESID 331 (K): 4.952 0.047 ----- -3.141 -1.618 0.025 RESID 332 (S): 1.038 0.156 ----- ----- -2.431 0.474 RESID 333 (P): ----- -0.202 ----- -2.417 -2.933 ----- RESID 334 (N): 1.287 -0.046 ----- -3.482 -2.548 0.075 RESID 335 (P): ----- -0.134 ----- -2.364 ----- ----- DATA CS_STAT_INFO N RMS: 3.094 ppm Count: 126 Average Difference: -0.790 +/- 3.003 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 145 Average Difference: 0.038 +/- 0.273 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: 2.409 ppm Count: 120 Average Difference: 2.188 +/- 1.011 ppm DATA CS_STAT_INFO CB RMS: 2.770 ppm Count: 107 Average Difference: 2.513 +/- 1.171 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 128 Average Difference: -0.192 +/- 0.555 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 196 (P): HA 4.520 4.520 4.665 -0.145 RESID 196 (P): CA 59.450 59.450 62.200 -2.750 RESID 196 (P): CB 29.740 29.740 32.822 -3.082 RESID 197 (E): N 120.775 120.775 119.344 1.431 RESID 197 (E): HA 4.403 4.403 4.385 0.018 RESID 197 (E): CA 52.272 52.272 55.159 -2.887 RESID 197 (E): CB 26.014 26.014 29.461 -3.447 RESID 197 (E): H 8.420 8.420 8.447 -0.027 RESID 198 (P): HA 4.293 4.293 4.335 -0.042 RESID 198 (P): CA 61.523 61.523 62.757 -1.234 RESID 198 (P): CB 29.844 29.844 32.461 -2.617 RESID 199 (A): N 123.905 123.905 124.691 -0.786 RESID 199 (A): HA 4.548 4.548 4.515 0.033 RESID 199 (A): CA 49.701 49.701 51.562 -1.861 RESID 199 (A): CB 18.693 18.693 20.317 -1.624 RESID 199 (A): H 7.598 7.598 8.255 -0.657 RESID 200 (G): N 109.462 109.462 105.856 3.606 RESID 200 (G): CA 41.807 41.807 45.604 -3.797 RESID 200 (G): H 8.490 8.490 8.863 -0.373 RESID 201 (D): N 119.091 119.091 118.816 0.275 RESID 201 (D): HA 4.594 4.594 4.741 -0.147 RESID 201 (D): CA 51.689 51.689 53.524 -1.835 RESID 201 (D): CB 39.128 39.128 44.114 -4.987 RESID 201 (D): H 8.568 8.568 7.827 0.741 RESID 202 (M): N 119.572 119.572 120.526 -0.954 RESID 202 (M): HA 4.245 4.245 4.452 -0.207 RESID 202 (M): CA 53.090 53.090 55.117 -2.026 RESID 202 (M): CB 30.395 30.395 33.328 -2.933 RESID 202 (M): H 8.448 8.448 8.389 0.059 RESID 203 (I): N 123.952 123.952 126.180 -2.228 RESID 203 (I): HA 4.514 4.514 4.626 -0.112 RESID 203 (I): CA 57.199 57.199 58.612 -1.413 RESID 203 (I): CB 38.868 38.868 40.758 -1.890 RESID 203 (I): H 8.761 8.761 8.750 0.011 RESID 204 (S): N 116.306 116.306 117.236 -0.930 RESID 204 (S): HA 5.443 5.443 5.450 -0.007 RESID 204 (S): CA 53.196 53.196 56.725 -3.529 RESID 204 (S): CB 61.597 61.597 65.927 -4.330 RESID 204 (S): H 8.031 8.031 8.287 -0.256 RESID 205 (I): N 126.202 126.202 123.381 2.821 RESID 205 (I): HA 4.587 4.587 4.644 -0.057 RESID 205 (I): CA 57.379 57.379 60.538 -3.159 RESID 205 (I): H 8.885 8.885 8.903 -0.018 RESID 206 (T): N 117.531 117.531 117.857 -0.326 RESID 206 (T): HA 5.401 5.401 5.075 0.326 RESID 206 (T): CA 57.951 57.951 60.511 -2.560 RESID 206 (T): CB 69.033 69.033 70.374 -1.341 RESID 206 (T): H 8.191 8.191 8.202 -0.011 RESID 207 (E): N 125.429 125.429 124.284 1.145 RESID 207 (E): HA 4.665 4.665 4.753 -0.088 RESID 207 (E): CA 52.426 52.426 54.306 -1.880 RESID 207 (E): CB 31.341 31.341 33.275 -1.934 RESID 207 (E): H 9.087 9.087 8.569 0.518 RESID 208 (K): N 123.082 123.082 124.089 -1.007 RESID 208 (K): HA 5.125 5.125 4.829 0.296 RESID 208 (K): CA 52.331 52.331 55.577 -3.246 RESID 208 (K): CB 32.992 32.992 33.140 -0.148 RESID 208 (K): H 8.512 8.512 8.595 -0.083 RESID 209 (I): N 125.011 125.011 128.959 -3.948 RESID 209 (I): HA 4.402 4.402 4.418 -0.016 RESID 209 (I): CA 56.865 56.865 60.763 -3.898 RESID 209 (I): CB 38.232 38.232 39.751 -1.519 RESID 209 (I): H 9.013 9.013 9.107 -0.094 RESID 210 (Y): N 126.042 126.042 126.665 -0.623 RESID 210 (Y): HA 4.409 4.409 4.415 -0.006 RESID 210 (Y): CA 58.038 58.038 59.502 -1.464 RESID 210 (Y): CB 35.578 35.578 39.053 -3.475 RESID 210 (Y): H 9.007 9.007 8.613 0.394 RESID 211 (V): N 122.127 122.127 124.438 -2.311 RESID 211 (V): HA 3.972 3.972 4.005 -0.033 RESID 211 (V): CA 56.961 56.961 61.078 -4.117 RESID 211 (V): CB 30.205 30.205 31.894 -1.689 RESID 211 (V): H 7.831 7.831 8.280 -0.449 RESID 212 (P): HA 5.042 5.042 4.462 0.580 RESID 212 (P): CA 60.929 60.929 63.367 -2.438 RESID 212 (P): CB 25.418 25.418 29.637 -4.219 RESID 213 (K): N 124.972 124.972 117.982 6.990 RESID 213 (K): HA 4.243 4.243 4.391 -0.148 RESID 213 (K): CA 55.431 55.431 58.801 -3.370 RESID 213 (K): CB 30.209 30.209 31.584 -1.375 RESID 213 (K): H 8.568 8.568 8.018 0.550 RESID 214 (N): N 115.132 115.132 116.599 -1.467 RESID 214 (N): HA 4.461 4.461 4.651 -0.190 RESID 214 (N): CA 52.661 52.661 54.960 -2.299 RESID 214 (N): CB 35.061 35.061 38.331 -3.270 RESID 214 (N): H 8.696 8.696 8.424 0.272 RESID 215 (E): N 118.788 118.788 117.219 1.569 RESID 215 (E): HA 3.974 3.974 4.244 -0.270 RESID 215 (E): CA 55.537 55.537 56.839 -1.302 RESID 215 (E): CB 28.048 28.048 30.309 -2.261 RESID 215 (E): H 7.708 7.708 8.040 -0.332 RESID 216 (Y): N 115.941 115.941 118.309 -2.368 RESID 216 (Y): HA 5.075 5.075 5.316 -0.241 RESID 216 (Y): CA 52.336 52.336 55.035 -2.699 RESID 216 (Y): CB 36.207 36.207 38.324 -2.117 RESID 216 (Y): H 7.333 7.333 7.453 -0.120 RESID 217 (P): HA 4.723 4.723 4.701 0.022 RESID 217 (P): CB 29.600 29.600 31.930 -2.330 RESID 218 (D): N 116.369 116.369 116.002 0.367 RESID 218 (D): HA 4.806 4.806 4.576 0.230 RESID 218 (D): CB 38.614 38.614 40.159 -1.545 RESID 218 (D): H 8.612 8.612 8.371 0.241 RESID 219 (Y): N 122.283 122.283 121.242 1.041 RESID 219 (Y): HA 4.200 4.200 4.455 -0.255 RESID 219 (Y): CA 55.811 55.811 58.156 -2.345 RESID 219 (Y): CB 37.281 37.281 40.441 -3.160 RESID 219 (Y): H 7.482 7.482 7.832 -0.350 RESID 220 (N): N 126.813 126.813 123.098 3.715 RESID 220 (N): HA 4.665 4.665 4.821 -0.156 RESID 220 (N): CA 48.256 48.256 50.968 -2.712 RESID 220 (N): CB 33.860 33.860 37.513 -3.653 RESID 220 (N): H 8.305 8.305 7.482 0.823 RESID 221 (F): N 124.085 124.085 122.245 1.840 RESID 221 (F): HA 4.009 4.009 4.496 -0.487 RESID 221 (F): CA 59.829 59.829 61.264 -1.435 RESID 221 (F): H 8.037 8.037 8.648 -0.611 RESID 222 (V): N 116.566 116.566 119.730 -3.164 RESID 222 (V): HA 3.094 3.094 3.742 -0.648 RESID 222 (V): CA 65.205 65.205 66.340 -1.135 RESID 222 (V): CB 29.151 29.151 30.971 -1.820 RESID 222 (V): H 8.198 8.198 8.134 0.064 RESID 223 (G): N 102.649 102.649 106.335 -3.686 RESID 223 (G): CA 43.339 43.339 46.422 -3.083 RESID 223 (G): H 7.674 7.674 8.346 -0.672 RESID 224 (R): N 119.227 119.227 120.996 -1.769 RESID 224 (R): HA 4.188 4.188 4.617 -0.429 RESID 224 (R): CA 54.847 54.847 56.863 -2.016 RESID 224 (R): H 6.626 6.626 7.354 -0.728 RESID 225 (I): N 116.401 116.401 118.403 -2.002 RESID 225 (I): HA 3.611 3.611 3.914 -0.303 RESID 225 (I): CA 60.810 60.810 63.412 -2.602 RESID 225 (I): CB 36.034 36.034 38.631 -2.597 RESID 225 (I): H 7.353 7.353 8.297 -0.944 RESID 226 (L): N 113.863 113.863 115.756 -1.893 RESID 226 (L): HA 3.817 3.817 4.271 -0.454 RESID 226 (L): CA 54.884 54.884 55.131 -0.247 RESID 226 (L): CB 38.696 38.696 42.481 -3.785 RESID 226 (L): H 7.466 7.466 7.415 0.051 RESID 227 (G): N 105.825 105.825 105.892 -0.067 RESID 227 (G): CA 41.976 41.976 44.349 -2.373 RESID 227 (G): H 7.998 7.998 7.543 0.455 RESID 228 (P): HA 4.587 4.587 4.494 0.093 RESID 228 (P): CA 60.393 60.393 63.418 -3.025 RESID 228 (P): CB 28.263 28.263 31.727 -3.464 RESID 229 (R): N 122.741 122.741 121.912 0.829 RESID 229 (R): HA 4.157 4.157 3.882 0.275 RESID 229 (R): CA 53.711 53.711 56.765 -3.054 RESID 229 (R): H 11.042 11.042 9.055 1.987 RESID 230 (G): N 105.308 105.308 102.956 2.352 RESID 230 (G): CA 43.870 43.870 45.882 -2.012 RESID 230 (G): H 7.963 7.963 7.956 0.007 RESID 231 (M): N 115.436 115.436 119.652 -4.216 RESID 231 (M): HA 4.060 4.060 4.049 0.011 RESID 231 (M): CB 30.186 30.186 32.352 -2.167 RESID 231 (M): H 8.273 8.273 8.416 -0.143 RESID 232 (T): N 120.097 120.097 114.187 5.910 RESID 232 (T): HA 4.064 4.064 4.240 -0.176 RESID 232 (T): CA 64.205 64.205 65.879 -1.674 RESID 232 (T): CB 64.934 64.934 68.529 -3.595 RESID 232 (T): H 8.243 8.243 7.770 0.473 RESID 233 (A): N 128.050 128.050 125.051 2.999 RESID 233 (A): HA 3.983 3.983 4.198 -0.215 RESID 233 (A): CA 53.223 53.223 54.697 -1.474 RESID 233 (A): CB 15.405 15.405 18.534 -3.129 RESID 233 (A): H 7.596 7.596 7.547 0.049 RESID 234 (K): N 116.387 116.387 118.231 -1.844 RESID 234 (K): HA 4.178 4.178 4.015 0.163 RESID 234 (K): H 8.600 8.600 8.089 0.511 RESID 235 (Q): N 120.486 120.486 119.516 0.970 RESID 235 (Q): HA 3.995 3.995 4.129 -0.134 RESID 235 (Q): CA 56.028 56.028 58.593 -2.565 RESID 235 (Q): CB 25.560 25.560 28.750 -3.190 RESID 235 (Q): H 8.021 8.021 7.532 0.489 RESID 236 (L): N 121.862 121.862 120.553 1.309 RESID 236 (L): HA 4.255 4.255 4.147 0.108 RESID 236 (L): CA 55.757 55.757 57.303 -1.546 RESID 236 (L): CB 39.622 39.622 42.265 -2.643 RESID 236 (L): H 7.971 7.971 7.654 0.317 RESID 237 (E): N 122.004 122.004 118.147 3.857 RESID 237 (E): HA 4.174 4.174 4.254 -0.080 RESID 237 (E): CA 57.396 57.396 58.392 -0.996 RESID 237 (E): CB 27.425 27.425 29.481 -2.056 RESID 237 (E): H 8.571 8.571 8.033 0.538 RESID 238 (Q): N 120.043 120.043 117.619 2.424 RESID 238 (Q): HA 4.060 4.060 4.240 -0.180 RESID 238 (Q): CA 56.174 56.174 57.584 -1.410 RESID 238 (Q): CB 25.974 25.974 28.388 -2.414 RESID 238 (Q): H 8.168 8.168 7.645 0.523 RESID 239 (D): N 118.520 118.520 120.720 -2.200 RESID 239 (D): HA 4.489 4.489 4.551 -0.062 RESID 239 (D): CA 54.491 54.491 55.699 -1.208 RESID 239 (D): CB 38.590 38.590 41.322 -2.732 RESID 239 (D): H 8.830 8.830 7.951 0.879 RESID 240 (T): N 105.737 105.737 109.567 -3.830 RESID 240 (T): HA 4.462 4.462 4.545 -0.083 RESID 240 (T): CA 59.548 59.548 61.287 -1.739 RESID 240 (T): CB 70.045 70.045 70.118 -0.073 RESID 240 (T): H 7.927 7.927 7.752 0.175 RESID 241 (G): N 111.220 111.220 110.344 0.876 RESID 241 (G): CA 43.996 43.996 45.766 -1.770 RESID 241 (G): H 8.273 8.273 7.709 0.564 RESID 242 (C): N 117.075 117.075 118.869 -1.794 RESID 242 (C): HA 4.975 4.975 4.792 0.183 RESID 242 (C): CA 55.698 55.698 58.090 -2.392 RESID 242 (C): H 7.609 7.609 7.523 0.086 RESID 243 (K): N 120.980 120.980 120.935 0.045 RESID 243 (K): HA 4.628 4.628 4.477 0.151 RESID 243 (K): CA 52.337 52.337 55.063 -2.726 RESID 243 (K): CB 32.166 32.166 33.199 -1.032 RESID 243 (K): H 8.800 8.800 8.632 0.168 RESID 244 (I): N 124.101 124.101 125.131 -1.030 RESID 244 (I): HA 4.893 4.893 4.478 0.415 RESID 244 (I): CB 37.021 37.021 39.621 -2.600 RESID 244 (I): H 9.368 9.368 8.382 0.986 RESID 245 (M): N 124.778 124.778 127.499 -2.721 RESID 245 (M): HA 4.895 4.895 4.755 0.140 RESID 245 (M): CA 56.592 56.592 55.051 1.540 RESID 245 (M): H 8.938 8.938 8.496 0.442 RESID 246 (V): N 128.323 128.323 123.482 4.841 RESID 246 (V): HA 4.519 4.519 4.912 -0.393 RESID 246 (V): CA 60.826 60.826 61.308 -0.482 RESID 246 (V): CB 27.942 27.942 34.400 -6.458 RESID 246 (V): H 10.519 10.519 8.488 2.031 RESID 247 (R): N 131.251 131.251 125.007 6.244 RESID 247 (R): HA 4.564 4.564 4.876 -0.312 RESID 247 (R): CA 50.885 50.885 53.933 -3.048 RESID 247 (R): H 8.823 8.823 8.323 0.500 RESID 248 (G): CA 40.579 40.579 45.427 -4.848 RESID 248 (G): H 9.651 9.651 7.990 1.661 RESID 249 (K): N 121.902 121.902 121.448 0.454 RESID 249 (K): HA 4.175 4.175 4.449 -0.274 RESID 249 (K): CA 56.147 56.147 57.198 -1.051 RESID 249 (K): CB 30.081 30.081 32.500 -2.419 RESID 249 (K): H 9.021 9.021 8.502 0.519 RESID 250 (G): CA 42.573 42.573 45.654 -3.081 RESID 250 (G): H 9.642 9.642 8.901 0.741 RESID 251 (S): N 114.341 114.341 114.938 -0.597 RESID 251 (S): HA 4.010 4.010 4.336 -0.326 RESID 251 (S): CA 57.346 57.346 60.099 -2.753 RESID 251 (S): CB 60.867 60.867 63.678 -2.811 RESID 251 (S): H 8.394 8.394 7.900 0.494 RESID 252 (M): N 120.894 120.894 118.736 2.158 RESID 252 (M): HA 4.912 4.912 4.616 0.296 RESID 252 (M): CA 52.648 52.648 55.005 -2.357 RESID 252 (M): CB 31.516 31.516 35.518 -4.002 RESID 252 (M): H 8.069 8.069 7.279 0.790 RESID 253 (R): N 123.655 123.655 119.109 4.546 RESID 253 (R): HA 4.161 4.161 4.449 -0.288 RESID 253 (R): CA 55.130 55.130 56.036 -0.906 RESID 253 (R): CB 27.905 27.905 31.268 -3.363 RESID 253 (R): H 8.603 8.603 8.492 0.111 RESID 254 (D): N 118.471 118.471 118.727 -0.256 RESID 254 (D): CB 38.398 38.398 40.966 -2.568 RESID 254 (D): H 8.131 8.131 8.092 0.039 RESID 255 (K): N 124.590 124.590 118.831 5.759 RESID 255 (K): HA 4.215 4.215 4.240 -0.025 RESID 255 (K): CA 55.313 55.313 55.319 -0.006 RESID 255 (K): CB 29.873 29.873 31.478 -1.605 RESID 255 (K): H 8.484 8.484 8.029 0.455 RESID 256 (S): N 116.799 116.799 117.275 -0.476 RESID 256 (S): HA 4.335 4.335 4.425 -0.090 RESID 256 (S): CA 57.958 57.958 58.425 -0.467 RESID 256 (S): CB 60.238 60.238 62.033 -1.795 RESID 256 (S): H 8.425 8.425 8.085 0.340 RESID 257 (K): N 123.862 123.862 116.419 7.443 RESID 257 (K): HA 4.135 4.135 3.948 0.187 RESID 257 (K): CA 55.503 55.503 56.815 -1.312 RESID 257 (K): CB 30.002 30.002 29.558 0.444 RESID 257 (K): H 7.896 7.896 8.253 -0.357 RESID 258 (E): N 121.213 121.213 119.954 1.259 RESID 258 (E): HA 4.039 4.039 4.276 -0.237 RESID 258 (E): CB 27.541 27.541 30.415 -2.874 RESID 258 (E): H 8.088 8.088 8.078 0.010 RESID 259 (S): N 113.805 113.805 119.845 -6.040 RESID 259 (S): HA 4.180 4.180 4.392 -0.212 RESID 259 (S): CA 57.840 57.840 58.733 -0.893 RESID 259 (S): CB 60.505 60.505 63.858 -3.353 RESID 259 (S): H 8.088 8.088 8.565 -0.477 RESID 260 (A): N 122.760 122.760 121.273 1.487 RESID 260 (A): HA 4.139 4.139 3.995 0.144 RESID 260 (A): CA 50.798 50.798 53.634 -2.836 RESID 260 (A): CB 15.881 15.881 17.285 -1.404 RESID 260 (A): H 7.727 7.727 8.739 -1.012 RESID 263 (G): N 112.290 112.290 110.166 2.124 RESID 263 (G): CA 42.713 42.713 44.425 -1.712 RESID 263 (G): H 8.937 8.937 8.418 0.519 RESID 264 (K): N 120.287 120.287 120.653 -0.366 RESID 264 (K): HA 4.361 4.361 4.389 -0.028 RESID 264 (K): CA 52.901 52.901 56.192 -3.291 RESID 264 (K): H 7.859 7.859 8.523 -0.664 RESID 265 (A): N 125.635 125.635 123.020 2.615 RESID 265 (A): HA 4.207 4.207 4.035 0.172 RESID 265 (A): CA 50.709 50.709 53.800 -3.091 RESID 265 (A): CB 15.840 15.840 17.313 -1.473 RESID 265 (A): H 8.433 8.433 8.280 0.153 RESID 266 (N): N 115.845 115.845 118.081 -2.236 RESID 266 (N): HA 4.576 4.576 4.620 -0.044 RESID 266 (N): CA 52.589 52.589 53.111 -0.522 RESID 266 (N): CB 35.424 35.424 38.485 -3.061 RESID 266 (N): H 8.666 8.666 8.188 0.478 RESID 267 (W): N 120.265 120.265 120.989 -0.724 RESID 267 (W): HA 4.581 4.581 4.750 -0.169 RESID 267 (W): CA 54.477 54.477 56.666 -2.189 RESID 267 (W): CB 25.853 25.853 30.364 -4.511 RESID 267 (W): H 8.107 8.107 7.449 0.658 RESID 268 (E): N 117.073 117.073 123.568 -6.495 RESID 268 (E): HA 4.100 4.100 4.447 -0.347 RESID 268 (E): H 8.122 8.122 8.656 -0.534 RESID 269 (H): N 117.078 117.078 121.314 -4.236 RESID 269 (H): HA 4.615 4.615 4.297 0.318 RESID 269 (H): CA 54.621 54.621 56.858 -2.237 RESID 269 (H): CB 28.133 28.133 28.511 -0.378 RESID 269 (H): H 8.123 8.123 8.796 -0.673 RESID 270 (L): N 119.587 119.587 118.515 1.072 RESID 270 (L): HA 4.078 4.078 4.210 -0.132 RESID 270 (L): CA 53.396 53.396 56.330 -2.934 RESID 270 (L): H 7.414 7.414 8.388 -0.974 RESID 271 (E): N 116.068 116.068 116.157 -0.089 RESID 271 (E): HA 4.426 4.426 4.267 0.159 RESID 271 (E): CA 53.353 53.353 56.082 -2.729 RESID 271 (E): CB 27.355 27.355 29.590 -2.235 RESID 271 (E): H 7.823 7.823 8.314 -0.491 RESID 272 (D): N 121.904 121.904 120.165 1.739 RESID 272 (D): HA 4.954 4.954 4.696 0.258 RESID 272 (D): CA 49.338 49.338 54.523 -5.186 RESID 272 (D): CB 40.693 40.693 42.745 -2.052 RESID 272 (D): H 8.203 8.203 7.678 0.525 RESID 273 (D): N 121.414 121.414 119.427 1.987 RESID 273 (D): HA 4.834 4.834 4.706 0.128 RESID 273 (D): CA 52.365 52.365 54.505 -2.139 RESID 273 (D): CB 39.709 39.709 41.859 -2.150 RESID 273 (D): H 8.676 8.676 8.608 0.068 RESID 274 (L): N 122.979 122.979 121.884 1.095 RESID 274 (L): HA 4.630 4.630 4.366 0.264 RESID 274 (L): CA 54.081 54.081 56.040 -1.959 RESID 274 (L): CB 39.565 39.565 40.651 -1.086 RESID 274 (L): H 8.482 8.482 8.610 -0.128 RESID 275 (H): N 123.752 123.752 121.128 2.624 RESID 275 (H): HA 5.149 5.149 4.810 0.339 RESID 275 (H): CA 52.690 52.690 54.293 -1.603 RESID 275 (H): CB 28.687 28.687 33.008 -4.321 RESID 275 (H): H 9.203 9.203 8.881 0.322 RESID 276 (V): N 118.465 118.465 119.463 -0.998 RESID 276 (V): HA 4.609 4.609 4.874 -0.265 RESID 276 (V): CA 57.835 57.835 60.402 -2.567 RESID 276 (V): H 9.069 9.069 8.689 0.380 RESID 277 (L): N 127.820 127.820 126.336 1.484 RESID 277 (L): HA 5.139 5.139 5.520 -0.381 RESID 277 (L): CB 42.009 42.009 46.780 -4.771 RESID 277 (L): H 9.537 9.537 8.881 0.656 RESID 278 (V): N 124.227 124.227 123.413 0.814 RESID 278 (V): HA 4.855 4.855 4.922 -0.067 RESID 278 (V): CA 58.076 58.076 61.050 -2.974 RESID 278 (V): H 8.849 8.849 8.499 0.350 RESID 279 (Q): N 126.897 126.897 127.880 -0.983 RESID 279 (Q): HA 5.404 5.404 5.149 0.255 RESID 279 (Q): CA 51.082 51.082 54.715 -3.633 RESID 279 (Q): CB 30.449 30.449 32.156 -1.706 RESID 279 (Q): H 8.982 8.982 8.573 0.409 RESID 280 (C): N 125.882 125.882 122.713 3.169 RESID 280 (C): HA 4.689 4.689 4.822 -0.133 RESID 280 (C): CB 28.581 28.581 30.990 -2.409 RESID 280 (C): H 8.965 8.965 9.240 -0.275 RESID 281 (E): N 128.541 128.541 125.805 2.736 RESID 281 (E): HA 5.693 5.693 5.129 0.564 RESID 281 (E): CA 51.662 51.662 54.933 -3.271 RESID 281 (E): CB 29.476 29.476 33.019 -3.543 RESID 281 (E): H 8.419 8.419 8.695 -0.276 RESID 282 (D): N 124.692 124.692 121.856 2.836 RESID 282 (D): HA 4.723 4.723 4.852 -0.129 RESID 282 (D): CB 40.341 40.341 43.705 -3.364 RESID 282 (D): H 8.868 8.868 8.259 0.609 RESID 283 (T): N 112.725 112.725 113.056 -0.331 RESID 283 (T): HA 4.723 4.723 4.693 0.030 RESID 283 (T): CB 67.165 67.165 69.710 -2.545 RESID 283 (T): H 10.519 10.519 8.342 2.177 RESID 284 (E): N 122.988 122.988 120.921 2.067 RESID 284 (E): HA 3.999 3.999 3.901 0.098 RESID 284 (E): CA 57.597 57.597 59.181 -1.584 RESID 284 (E): CB 27.567 27.567 29.267 -1.700 RESID 284 (E): H 9.108 9.108 9.016 0.092 RESID 285 (N): N 113.320 113.320 111.777 1.543 RESID 285 (N): HA 4.562 4.562 4.782 -0.220 RESID 285 (N): CA 51.484 51.484 53.234 -1.750 RESID 285 (N): CB 34.389 34.389 38.486 -4.097 RESID 285 (N): H 8.281 8.281 7.837 0.444 RESID 286 (R): N 118.847 118.847 119.030 -0.183 RESID 286 (R): HA 4.393 4.393 4.510 -0.117 RESID 286 (R): CA 54.707 54.707 56.691 -1.984 RESID 286 (R): H 7.847 7.847 7.855 -0.008 RESID 287 (V): N 118.440 118.440 121.029 -2.589 RESID 287 (V): HA 3.697 3.697 3.679 0.018 RESID 287 (V): CA 63.027 63.027 64.840 -1.813 RESID 287 (V): CB 28.764 28.764 31.910 -3.146 RESID 287 (V): H 8.353 8.353 8.164 0.189 RESID 288 (H): N 119.101 119.101 118.366 0.735 RESID 288 (H): HA 4.285 4.285 4.336 -0.051 RESID 288 (H): CA 56.820 56.820 59.482 -2.662 RESID 288 (H): CB 25.934 25.934 29.404 -3.470 RESID 288 (H): H 8.090 8.090 8.066 0.024 RESID 289 (I): N 121.103 121.103 120.222 0.881 RESID 289 (I): HA 3.738 3.738 3.767 -0.029 RESID 289 (I): CA 61.959 61.959 65.246 -3.287 RESID 289 (I): CB 35.986 35.986 37.701 -1.715 RESID 289 (I): H 7.320 7.320 7.997 -0.677 RESID 290 (K): N 120.504 120.504 119.119 1.385 RESID 290 (K): HA 4.010 4.010 4.089 -0.079 RESID 290 (K): CA 57.206 57.206 59.204 -1.998 RESID 290 (K): CB 31.015 31.015 32.318 -1.303 RESID 290 (K): H 7.804 7.804 7.516 0.288 RESID 291 (L): N 119.933 119.933 122.602 -2.669 RESID 291 (L): HA 4.102 4.102 4.118 -0.016 RESID 291 (L): CA 55.616 55.616 57.722 -2.106 RESID 291 (L): CB 39.739 39.739 41.928 -2.189 RESID 291 (L): H 8.192 8.192 7.558 0.634 RESID 292 (Q): N 116.950 116.950 117.508 -0.558 RESID 292 (Q): HA 3.929 3.929 4.033 -0.104 RESID 292 (Q): CA 56.535 56.535 58.547 -2.012 RESID 292 (Q): CB 25.256 25.256 28.235 -2.978 RESID 292 (Q): H 8.014 8.014 8.466 -0.452 RESID 293 (A): N 120.597 120.597 121.213 -0.616 RESID 293 (A): HA 4.232 4.232 4.312 -0.080 RESID 293 (A): CA 52.279 52.279 54.468 -2.189 RESID 293 (A): CB 15.245 15.245 18.493 -3.248 RESID 293 (A): H 7.565 7.565 7.654 -0.088 RESID 294 (A): N 121.033 121.033 122.043 -1.010 RESID 294 (A): HA 4.073 4.073 4.066 0.007 RESID 294 (A): CA 53.013 53.013 54.983 -1.970 RESID 294 (A): CB 17.471 17.471 18.885 -1.414 RESID 294 (A): H 7.873 7.873 7.618 0.255 RESID 295 (L): N 118.354 118.354 116.307 2.047 RESID 295 (L): HA 3.811 3.811 4.155 -0.344 RESID 295 (L): CA 55.744 55.744 57.466 -1.722 RESID 295 (L): CB 38.901 38.901 41.033 -2.132 RESID 295 (L): H 8.913 8.913 8.048 0.865 RESID 296 (E): N 116.959 116.959 119.884 -2.925 RESID 296 (E): HA 3.962 3.962 4.041 -0.079 RESID 296 (E): CA 56.782 56.782 59.140 -2.358 RESID 296 (E): CB 26.745 26.745 29.262 -2.517 RESID 296 (E): H 7.982 7.982 7.960 0.022 RESID 297 (Q): N 116.810 116.810 118.210 -1.400 RESID 297 (Q): HA 4.073 4.073 4.160 -0.087 RESID 297 (Q): CA 56.281 56.281 58.144 -1.863 RESID 297 (Q): H 7.362 7.362 7.663 -0.301 RESID 298 (V): N 119.803 119.803 116.532 3.271 RESID 298 (V): HA 3.473 3.473 3.892 -0.419 RESID 298 (V): CA 64.317 64.317 65.757 -1.440 RESID 298 (V): CB 28.926 28.926 31.251 -2.325 RESID 298 (V): H 8.416 8.416 7.601 0.815 RESID 299 (K): N 117.554 117.554 118.381 -0.827 RESID 299 (K): HA 3.733 3.733 4.159 -0.426 RESID 299 (K): CA 58.077 58.077 58.767 -0.689 RESID 299 (K): CB 29.544 29.544 31.981 -2.437 RESID 299 (K): H 8.618 8.618 7.549 1.069 RESID 300 (K): N 116.590 116.590 116.825 -0.235 RESID 300 (K): HA 4.040 4.040 4.195 -0.155 RESID 300 (K): CA 56.469 56.469 57.267 -0.798 RESID 300 (K): CB 29.910 29.910 32.525 -2.615 RESID 300 (K): H 7.196 7.196 7.554 -0.358 RESID 301 (L): N 117.551 117.551 117.492 0.059 RESID 301 (L): HA 4.257 4.257 4.281 -0.024 RESID 301 (L): CA 53.245 53.245 54.938 -1.693 RESID 301 (L): CB 39.570 39.570 42.508 -2.938 RESID 301 (L): H 7.470 7.470 7.741 -0.271 RESID 302 (L): N 116.885 116.885 118.252 -1.367 RESID 302 (L): HA 4.376 4.376 4.483 -0.107 RESID 302 (L): CA 52.181 52.181 55.602 -3.421 RESID 302 (L): H 7.316 7.316 7.384 -0.068 RESID 303 (I): N 117.289 117.289 119.828 -2.539 RESID 303 (I): HA 4.313 4.313 4.255 0.058 RESID 303 (I): CA 55.028 55.028 57.748 -2.720 RESID 303 (I): CB 36.552 36.552 38.395 -1.843 RESID 303 (I): H 6.791 6.791 7.445 -0.654 RESID 304 (P): HA 3.586 3.586 4.379 -0.793 RESID 304 (P): CA 60.079 60.079 62.432 -2.353 RESID 304 (P): CB 28.980 28.980 31.906 -2.926 RESID 305 (A): N 126.481 126.481 121.245 5.236 RESID 305 (A): HA 4.576 4.576 4.706 -0.130 RESID 305 (A): CA 47.390 47.390 50.031 -2.641 RESID 305 (A): CB 15.595 15.595 18.803 -3.208 RESID 305 (A): H 7.742 7.742 8.392 -0.650 RESID 306 (P): HA 4.364 4.364 4.437 -0.073 RESID 306 (P): CA 60.735 60.735 62.587 -1.852 RESID 306 (P): CB 29.180 29.180 32.253 -3.073 RESID 307 (E): N 124.401 124.401 122.805 1.596 RESID 307 (E): HA 4.052 4.052 4.073 -0.021 RESID 307 (E): CA 55.918 55.918 57.215 -1.297 RESID 307 (E): CB 26.963 26.963 29.101 -2.138 RESID 307 (E): H 8.797 8.797 8.744 0.053 RESID 308 (G): N 112.042 112.042 112.290 -0.248 RESID 308 (G): CA 42.933 42.933 45.880 -2.947 RESID 308 (G): H 8.135 8.135 8.896 -0.761 RESID 309 (T): N 108.826 108.826 109.711 -0.885 RESID 309 (T): CB 67.931 67.931 70.106 -2.175 RESID 309 (T): H 7.881 7.881 7.536 0.345 RESID 310 (D): N 123.569 123.569 123.202 0.367 RESID 310 (D): HA 4.441 4.441 4.846 -0.405 RESID 310 (D): CB 38.174 38.174 40.791 -2.617 RESID 310 (D): H 8.454 8.454 8.277 0.177 RESID 311 (E): N 126.501 126.501 121.833 4.668 RESID 311 (E): HA 4.140 4.140 4.118 0.022 RESID 311 (E): CA 55.684 55.684 58.429 -2.745 RESID 311 (E): CB 27.055 27.055 29.319 -2.264 RESID 311 (E): H 8.288 8.288 8.643 -0.355 RESID 312 (L): N 119.889 119.889 120.444 -0.555 RESID 312 (L): HA 4.142 4.142 4.123 0.019 RESID 312 (L): CA 55.352 55.352 57.155 -1.803 RESID 312 (L): CB 38.195 38.195 41.903 -3.708 RESID 312 (L): H 8.069 8.069 7.601 0.468 RESID 313 (K): N 122.866 122.866 117.424 5.442 RESID 313 (K): HA 4.306 4.306 4.495 -0.189 RESID 313 (K): CA 56.044 56.044 58.160 -2.116 RESID 313 (K): H 7.651 7.651 8.464 -0.813 RESID 314 (R): N 118.632 118.632 120.647 -2.015 RESID 314 (R): HA 3.682 3.682 4.132 -0.450 RESID 314 (R): CA 58.003 58.003 59.147 -1.144 RESID 314 (R): CB 27.229 27.229 30.163 -2.934 RESID 314 (R): H 7.833 7.833 7.664 0.169 RESID 315 (K): N 117.264 117.264 119.053 -1.789 RESID 315 (K): HA 3.978 3.978 4.105 -0.127 RESID 315 (K): CB 29.905 29.905 32.207 -2.302 RESID 315 (K): H 7.876 7.876 8.229 -0.353 RESID 316 (Q): N 120.021 120.021 119.501 0.520 RESID 316 (Q): HA 3.968 3.968 4.054 -0.086 RESID 316 (Q): CA 56.546 56.546 59.005 -2.459 RESID 316 (Q): H 8.238 8.238 7.634 0.604 RESID 317 (L): N 116.959 116.959 119.799 -2.840 RESID 317 (L): HA 3.764 3.764 4.105 -0.341 RESID 317 (L): CA 54.973 54.973 57.011 -2.038 RESID 317 (L): H 8.283 8.283 7.774 0.509 RESID 318 (M): N 123.694 123.694 119.582 4.112 RESID 318 (M): HA 3.978 3.978 4.057 -0.079 RESID 318 (M): CB 30.412 30.412 32.613 -2.201 RESID 318 (M): H 8.317 8.317 7.655 0.662 RESID 319 (E): N 120.068 120.068 119.736 0.332 RESID 319 (E): HA 3.782 3.782 4.053 -0.271 RESID 319 (E): CA 57.181 57.181 58.819 -1.639 RESID 319 (E): CB 26.155 26.155 29.327 -3.172 RESID 319 (E): H 8.502 8.502 7.653 0.849 RESID 320 (L): N 118.718 118.718 120.085 -1.367 RESID 320 (L): HA 3.805 3.805 4.017 -0.212 RESID 320 (L): CA 54.995 54.995 58.308 -3.313 RESID 320 (L): CB 40.486 40.486 41.840 -1.354 RESID 320 (L): H 8.579 8.579 8.023 0.556 RESID 321 (A): N 119.375 119.375 118.863 0.512 RESID 321 (A): HA 4.134 4.134 4.599 -0.465 RESID 321 (A): CA 51.017 51.017 54.099 -3.082 RESID 321 (A): CB 14.921 14.921 18.429 -3.508 RESID 321 (A): H 6.929 6.929 7.419 -0.490 RESID 322 (I): N 120.169 120.169 118.524 1.645 RESID 322 (I): HA 3.640 3.640 3.910 -0.270 RESID 322 (I): CA 62.712 62.712 62.416 0.296 RESID 322 (I): CB 35.126 35.126 37.242 -2.116 RESID 322 (I): H 7.952 7.952 7.241 0.711 RESID 323 (I): N 121.418 121.418 120.073 1.345 RESID 323 (I): HA 3.723 3.723 3.804 -0.081 RESID 323 (I): CA 62.690 62.690 64.326 -1.636 RESID 323 (I): CB 35.749 35.749 38.380 -2.631 RESID 323 (I): H 8.109 8.109 7.993 0.116 RESID 324 (N): N 116.480 116.480 117.895 -1.415 RESID 324 (N): HA 4.727 4.727 4.749 -0.022 RESID 324 (N): CB 36.180 36.180 38.532 -2.352 RESID 324 (N): H 8.458 8.458 7.937 0.521 RESID 325 (G): N 109.407 109.407 106.919 2.488 RESID 325 (G): CA 44.010 44.010 45.822 -1.812 RESID 325 (G): H 7.910 7.910 7.942 -0.032 RESID 326 (T): N 110.674 110.674 116.403 -5.729 RESID 326 (T): HA 4.574 4.574 4.474 0.100 RESID 326 (T): CA 57.906 57.906 61.082 -3.176 RESID 326 (T): H 8.757 8.757 8.304 0.453 RESID 327 (Y): N 122.917 122.917 120.879 2.038 RESID 327 (Y): HA 4.263 4.263 4.343 -0.080 RESID 327 (Y): CA 56.562 56.562 57.556 -0.994 RESID 327 (Y): CB 36.024 36.024 38.727 -2.704 RESID 327 (Y): H 7.366 7.366 7.672 -0.306 RESID 328 (R): N 130.680 130.680 122.615 8.065 RESID 328 (R): HA 4.586 4.586 4.472 0.114 RESID 328 (R): CA 49.939 49.939 53.524 -3.585 RESID 328 (R): CB 28.483 28.483 30.930 -2.447 RESID 328 (R): H 9.161 9.161 8.336 0.825 RESID 329 (P): HA 4.229 4.229 4.595 -0.366 RESID 329 (P): CA 60.011 60.011 63.425 -3.414 RESID 329 (P): CB 29.053 29.053 32.446 -3.393 RESID 330 (M): N 122.104 122.104 116.186 5.918 RESID 330 (M): HA 4.407 4.407 4.122 0.285 RESID 330 (M): CA 52.812 52.812 55.533 -2.721 RESID 330 (M): CB 30.785 30.785 30.136 0.649 RESID 330 (M): H 8.246 8.246 7.976 0.270 RESID 331 (K): N 122.697 122.697 119.820 2.877 RESID 331 (K): HA 4.313 4.313 4.226 0.087 RESID 331 (K): CA 53.539 53.539 56.615 -3.076 RESID 331 (K): CB 30.620 30.620 33.300 -2.680 RESID 331 (K): H 8.243 8.243 7.678 0.565 RESID 332 (S): N 118.967 118.967 119.705 -0.738 RESID 332 (S): HA 4.728 4.728 4.801 -0.073 RESID 332 (S): CB 60.800 60.800 62.976 -2.176 RESID 332 (S): H 8.342 8.342 8.304 0.038 RESID 333 (P): HA 4.436 4.436 4.642 -0.206 RESID 333 (P): CA 60.532 60.532 62.658 -2.126 RESID 333 (P): CB 29.365 29.365 32.428 -3.063 RESID 334 (N): N 119.781 119.781 117.960 1.821 RESID 334 (N): HA 4.942 4.942 4.876 0.066 RESID 334 (N): CA 48.632 48.632 51.594 -2.962 RESID 334 (N): CB 36.141 36.141 37.982 -1.841 RESID 334 (N): H 8.350 8.350 8.603 -0.253 RESID 335 (P): HA 4.397 4.397 5.065 -0.668 RESID 335 (P): CA 60.840 60.840 62.712 -1.872 N HA C CA CB H RESID 197 (E): 1.431 0.018 ----- -2.887 -3.447 -0.027 RESID 198 (P): ----- -0.042 ----- -1.234 -2.617 ----- RESID 199 (A): -0.786 0.033 ----- -1.861 -1.624 -0.657 RESID 200 (G): 3.606 ----- ----- -3.797 ----- -0.373 RESID 201 (D): 0.275 -0.147 ----- -1.835 -4.987 0.741 RESID 202 (M): -0.954 -0.207 ----- -2.026 -2.933 0.059 RESID 203 (I): -2.228 -0.112 ----- -1.413 -1.890 0.011 RESID 204 (S): -0.930 -0.007 ----- -3.529 -4.330 -0.256 RESID 205 (I): 2.821 -0.057 ----- -3.159 ----- -0.018 RESID 206 (T): -0.326 0.326 ----- -2.560 -1.341 -0.011 RESID 207 (E): 1.145 -0.088 ----- -1.880 -1.934 0.518 RESID 208 (K): -1.007 0.296 ----- -3.246 -0.148 -0.083 RESID 209 (I): -3.948 -0.016 ----- -3.898 -1.519 -0.094 RESID 210 (Y): -0.623 -0.006 ----- -1.464 -3.475 0.394 RESID 211 (V): -2.311 -0.033 ----- -4.117 -1.689 -0.449 RESID 212 (P): ----- 0.580 ----- -2.438 -4.219 ----- RESID 213 (K): 6.990 -0.148 ----- -3.370 -1.375 0.550 RESID 214 (N): -1.467 -0.190 ----- -2.299 -3.270 0.272 RESID 215 (E): 1.569 -0.270 ----- -1.302 -2.261 -0.332 RESID 216 (Y): -2.368 -0.241 ----- -2.699 -2.117 -0.120 RESID 217 (P): ----- 0.022 ----- ----- -2.330 ----- RESID 218 (D): 0.367 0.230 ----- ----- -1.545 0.241 RESID 219 (Y): 1.041 -0.255 ----- -2.345 -3.160 -0.350 RESID 220 (N): 3.715 -0.156 ----- -2.712 -3.653 0.823 RESID 221 (F): 1.840 -0.487 ----- -1.435 ----- -0.611 RESID 222 (V): -3.164 -0.648 ----- -1.135 -1.820 0.064 RESID 223 (G): -3.686 ----- ----- -3.083 ----- -0.672 RESID 224 (R): -1.769 -0.429 ----- -2.016 ----- -0.728 RESID 225 (I): -2.002 -0.303 ----- -2.602 -2.597 -0.944 RESID 226 (L): -1.893 -0.454 ----- -0.247 -3.785 0.051 RESID 227 (G): -0.067 ----- ----- -2.373 ----- 0.455 RESID 228 (P): ----- 0.093 ----- -3.025 -3.464 ----- RESID 229 (R): 0.829 0.275 ----- -3.054 ----- 1.987 RESID 230 (G): 2.352 ----- ----- -2.012 ----- 0.007 RESID 231 (M): -4.216 0.011 ----- ----- -2.167 -0.143 RESID 232 (T): 5.910 -0.176 ----- -1.674 -3.595 0.473 RESID 233 (A): 2.999 -0.215 ----- -1.474 -3.129 0.049 RESID 234 (K): -1.844 0.163 ----- ----- ----- 0.511 RESID 235 (Q): 0.970 -0.134 ----- -2.565 -3.190 0.489 RESID 236 (L): 1.309 0.108 ----- -1.546 -2.643 0.317 RESID 237 (E): 3.857 -0.080 ----- -0.996 -2.056 0.538 RESID 238 (Q): 2.424 -0.180 ----- -1.410 -2.414 0.523 RESID 239 (D): -2.200 -0.062 ----- -1.208 -2.732 0.879 RESID 240 (T): -3.830 -0.083 ----- -1.739 -0.073 0.175 RESID 241 (G): 0.876 ----- ----- -1.770 ----- 0.564 RESID 242 (C): -1.794 0.183 ----- -2.392 ----- 0.086 RESID 243 (K): 0.045 0.151 ----- -2.726 -1.032 0.168 RESID 244 (I): -1.030 0.415 ----- ----- -2.600 0.986 RESID 245 (M): -2.721 0.140 ----- 1.540 ----- 0.442 RESID 246 (V): 4.841 -0.393 ----- -0.482 -6.458 2.031 RESID 247 (R): 6.244 -0.312 ----- -3.048 ----- 0.500 RESID 248 (G): ----- ----- ----- -4.848 ----- 1.661 RESID 249 (K): 0.454 -0.274 ----- -1.051 -2.419 0.519 RESID 250 (G): ----- ----- ----- -3.081 ----- 0.741 RESID 251 (S): -0.597 -0.326 ----- -2.753 -2.811 0.494 RESID 252 (M): 2.158 0.296 ----- -2.357 -4.002 0.790 RESID 253 (R): 4.546 -0.288 ----- -0.906 -3.363 0.111 RESID 254 (D): -0.256 ----- ----- ----- -2.568 0.039 RESID 255 (K): 5.759 -0.025 ----- -0.006 -1.605 0.455 RESID 256 (S): -0.476 -0.090 ----- -0.467 -1.795 0.340 RESID 257 (K): 7.443 0.187 ----- -1.312 0.444 -0.357 RESID 258 (E): 1.259 -0.237 ----- ----- -2.874 0.010 RESID 259 (S): -6.040 -0.212 ----- -0.893 -3.353 -0.477 RESID 260 (A): 1.487 0.144 ----- -2.836 -1.404 -1.012 RESID 263 (G): 2.124 ----- ----- -1.712 ----- 0.519 RESID 264 (K): -0.366 -0.028 ----- -3.291 ----- -0.664 RESID 265 (A): 2.615 0.172 ----- -3.091 -1.473 0.153 RESID 266 (N): -2.236 -0.044 ----- -0.522 -3.061 0.478 RESID 267 (W): -0.724 -0.169 ----- -2.189 -4.511 0.658 RESID 268 (E): -6.495 -0.347 ----- ----- ----- -0.534 RESID 269 (H): -4.236 0.318 ----- -2.237 -0.378 -0.673 RESID 270 (L): 1.072 -0.132 ----- -2.934 ----- -0.974 RESID 271 (E): -0.089 0.159 ----- -2.729 -2.235 -0.491 RESID 272 (D): 1.739 0.258 ----- -5.186 -2.052 0.525 RESID 273 (D): 1.987 0.128 ----- -2.139 -2.150 0.068 RESID 274 (L): 1.095 0.264 ----- -1.959 -1.086 -0.128 RESID 275 (H): 2.624 0.339 ----- -1.603 -4.321 0.322 RESID 276 (V): -0.998 -0.265 ----- -2.567 ----- 0.380 RESID 277 (L): 1.484 -0.381 ----- ----- -4.771 0.656 RESID 278 (V): 0.814 -0.067 ----- -2.974 ----- 0.350 RESID 279 (Q): -0.983 0.255 ----- -3.633 -1.706 0.409 RESID 280 (C): 3.169 -0.133 ----- ----- -2.409 -0.275 RESID 281 (E): 2.736 0.564 ----- -3.271 -3.543 -0.276 RESID 282 (D): 2.836 -0.129 ----- ----- -3.364 0.609 RESID 283 (T): -0.331 0.030 ----- ----- -2.545 2.177 RESID 284 (E): 2.067 0.098 ----- -1.584 -1.700 0.092 RESID 285 (N): 1.543 -0.220 ----- -1.750 -4.097 0.444 RESID 286 (R): -0.183 -0.117 ----- -1.984 ----- -0.008 RESID 287 (V): -2.589 0.018 ----- -1.813 -3.146 0.189 RESID 288 (H): 0.735 -0.051 ----- -2.662 -3.470 0.024 RESID 289 (I): 0.881 -0.029 ----- -3.287 -1.715 -0.677 RESID 290 (K): 1.385 -0.079 ----- -1.998 -1.303 0.288 RESID 291 (L): -2.669 -0.016 ----- -2.106 -2.189 0.634 RESID 292 (Q): -0.558 -0.104 ----- -2.012 -2.978 -0.452 RESID 293 (A): -0.616 -0.080 ----- -2.189 -3.248 -0.088 RESID 294 (A): -1.010 0.007 ----- -1.970 -1.414 0.255 RESID 295 (L): 2.047 -0.344 ----- -1.722 -2.132 0.865 RESID 296 (E): -2.925 -0.079 ----- -2.358 -2.517 0.022 RESID 297 (Q): -1.400 -0.087 ----- -1.863 ----- -0.301 RESID 298 (V): 3.271 -0.419 ----- -1.440 -2.325 0.815 RESID 299 (K): -0.827 -0.426 ----- -0.689 -2.437 1.069 RESID 300 (K): -0.235 -0.155 ----- -0.798 -2.615 -0.358 RESID 301 (L): 0.059 -0.024 ----- -1.693 -2.938 -0.271 RESID 302 (L): -1.367 -0.107 ----- -3.421 ----- -0.068 RESID 303 (I): -2.539 0.058 ----- -2.720 -1.843 -0.654 RESID 304 (P): ----- -0.793 ----- -2.353 -2.926 ----- RESID 305 (A): 5.236 -0.130 ----- -2.641 -3.208 -0.650 RESID 306 (P): ----- -0.073 ----- -1.852 -3.073 ----- RESID 307 (E): 1.596 -0.021 ----- -1.297 -2.138 0.053 RESID 308 (G): -0.248 ----- ----- -2.947 ----- -0.761 RESID 309 (T): -0.885 ----- ----- ----- -2.175 0.345 RESID 310 (D): 0.367 -0.405 ----- ----- -2.617 0.177 RESID 311 (E): 4.668 0.022 ----- -2.745 -2.264 -0.355 RESID 312 (L): -0.555 0.019 ----- -1.803 -3.708 0.468 RESID 313 (K): 5.442 -0.189 ----- -2.116 ----- -0.813 RESID 314 (R): -2.015 -0.450 ----- -1.144 -2.934 0.169 RESID 315 (K): -1.789 -0.127 ----- ----- -2.302 -0.353 RESID 316 (Q): 0.520 -0.086 ----- -2.459 ----- 0.604 RESID 317 (L): -2.840 -0.341 ----- -2.038 ----- 0.509 RESID 318 (M): 4.112 -0.079 ----- ----- -2.201 0.662 RESID 319 (E): 0.332 -0.271 ----- -1.639 -3.172 0.849 RESID 320 (L): -1.367 -0.212 ----- -3.313 -1.354 0.556 RESID 321 (A): 0.512 -0.465 ----- -3.082 -3.508 -0.490 RESID 322 (I): 1.645 -0.270 ----- 0.296 -2.116 0.711 RESID 323 (I): 1.345 -0.081 ----- -1.636 -2.631 0.116 RESID 324 (N): -1.415 -0.022 ----- ----- -2.352 0.521 RESID 325 (G): 2.488 ----- ----- -1.812 ----- -0.032 RESID 326 (T): -5.729 0.100 ----- -3.176 ----- 0.453 RESID 327 (Y): 2.038 -0.080 ----- -0.994 -2.704 -0.306 RESID 328 (R): 8.065 0.114 ----- -3.585 -2.447 0.825 RESID 329 (P): ----- -0.366 ----- -3.414 -3.393 ----- RESID 330 (M): 5.918 0.285 ----- -2.721 0.649 0.270 RESID 331 (K): 2.877 0.087 ----- -3.076 -2.680 0.565 RESID 332 (S): -0.738 -0.073 ----- ----- -2.176 0.038 RESID 333 (P): ----- -0.206 ----- -2.126 -3.063 ----- RESID 334 (N): 1.821 0.066 ----- -2.962 -1.841 -0.253 RESID 335 (P): ----- -0.668 ----- -1.872 ----- ----- DATA CS_STAT_INFO N RMS: 2.779 ppm Count: 126 Average Difference: -0.479 +/- 2.749 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 145 Average Difference: 0.037 +/- 0.271 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: 2.405 ppm Count: 120 Average Difference: 2.187 +/- 1.005 ppm DATA CS_STAT_INFO CB RMS: 2.765 ppm Count: 107 Average Difference: 2.546 +/- 1.082 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 128 Average Difference: -0.167 +/- 0.574 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 196 (P): HA 4.520 4.520 4.651 -0.131 RESID 196 (P): CA 59.450 59.450 62.250 -2.800 RESID 196 (P): CB 29.740 29.740 32.821 -3.080 RESID 197 (E): N 120.775 120.775 119.303 1.472 RESID 197 (E): HA 4.403 4.403 4.451 -0.048 RESID 197 (E): CA 52.272 52.272 54.851 -2.579 RESID 197 (E): CB 26.014 26.014 29.428 -3.414 RESID 197 (E): H 8.420 8.420 8.477 -0.057 RESID 198 (P): HA 4.293 4.293 4.261 0.032 RESID 198 (P): CA 61.523 61.523 63.525 -2.002 RESID 198 (P): CB 29.844 29.844 32.036 -2.192 RESID 199 (A): N 123.905 123.905 125.560 -1.655 RESID 199 (A): HA 4.548 4.548 4.248 0.300 RESID 199 (A): CA 49.701 49.701 53.300 -3.599 RESID 199 (A): CB 18.693 18.693 19.675 -0.982 RESID 199 (A): H 7.598 7.598 8.715 -1.117 RESID 200 (G): N 109.462 109.462 104.648 4.814 RESID 200 (G): CA 41.807 41.807 44.898 -3.091 RESID 200 (G): H 8.490 8.490 8.179 0.311 RESID 201 (D): N 119.091 119.091 120.487 -1.396 RESID 201 (D): HA 4.594 4.594 4.916 -0.322 RESID 201 (D): CA 51.689 51.689 53.243 -1.554 RESID 201 (D): CB 39.128 39.128 43.332 -4.204 RESID 201 (D): H 8.568 8.568 7.974 0.594 RESID 202 (M): N 119.572 119.572 120.784 -1.212 RESID 202 (M): HA 4.245 4.245 4.530 -0.285 RESID 202 (M): CA 53.090 53.090 54.745 -1.655 RESID 202 (M): CB 30.395 30.395 32.693 -2.297 RESID 202 (M): H 8.448 8.448 8.438 0.010 RESID 203 (I): N 123.952 123.952 124.543 -0.591 RESID 203 (I): HA 4.514 4.514 4.668 -0.154 RESID 203 (I): CA 57.199 57.199 58.344 -1.145 RESID 203 (I): CB 38.868 38.868 40.824 -1.956 RESID 203 (I): H 8.761 8.761 8.832 -0.071 RESID 204 (S): N 116.306 116.306 116.770 -0.464 RESID 204 (S): HA 5.443 5.443 5.397 0.046 RESID 204 (S): CA 53.196 53.196 56.788 -3.592 RESID 204 (S): CB 61.597 61.597 65.559 -3.962 RESID 204 (S): H 8.031 8.031 8.328 -0.297 RESID 205 (I): N 126.202 126.202 123.866 2.336 RESID 205 (I): HA 4.587 4.587 4.605 -0.018 RESID 205 (I): CA 57.379 57.379 60.544 -3.165 RESID 205 (I): H 8.885 8.885 8.781 0.104 RESID 206 (T): N 117.531 117.531 117.640 -0.109 RESID 206 (T): HA 5.401 5.401 5.078 0.323 RESID 206 (T): CA 57.951 57.951 60.351 -2.400 RESID 206 (T): CB 69.033 69.033 70.373 -1.340 RESID 206 (T): H 8.191 8.191 8.145 0.046 RESID 207 (E): N 125.429 125.429 123.857 1.572 RESID 207 (E): HA 4.665 4.665 4.717 -0.052 RESID 207 (E): CA 52.426 52.426 54.291 -1.865 RESID 207 (E): CB 31.341 31.341 33.053 -1.712 RESID 207 (E): H 9.087 9.087 8.305 0.782 RESID 208 (K): N 123.082 123.082 125.192 -2.110 RESID 208 (K): HA 5.125 5.125 4.582 0.543 RESID 208 (K): CA 52.331 52.331 55.303 -2.972 RESID 208 (K): CB 32.992 32.992 32.453 0.539 RESID 208 (K): H 8.512 8.512 8.574 -0.062 RESID 209 (I): N 125.011 125.011 129.303 -4.292 RESID 209 (I): HA 4.402 4.402 4.380 0.022 RESID 209 (I): CA 56.865 56.865 59.087 -2.222 RESID 209 (I): CB 38.232 38.232 37.479 0.753 RESID 209 (I): H 9.013 9.013 8.862 0.151 RESID 210 (Y): N 126.042 126.042 126.965 -0.923 RESID 210 (Y): HA 4.409 4.409 4.378 0.031 RESID 210 (Y): CA 58.038 58.038 59.326 -1.288 RESID 210 (Y): CB 35.578 35.578 39.210 -3.632 RESID 210 (Y): H 9.007 9.007 8.577 0.430 RESID 211 (V): N 122.127 122.127 123.774 -1.647 RESID 211 (V): HA 3.972 3.972 4.030 -0.058 RESID 211 (V): CA 56.961 56.961 60.252 -3.291 RESID 211 (V): CB 30.205 30.205 31.782 -1.577 RESID 211 (V): H 7.831 7.831 8.308 -0.477 RESID 212 (P): HA 5.042 5.042 4.478 0.564 RESID 212 (P): CA 60.929 60.929 63.096 -2.167 RESID 212 (P): CB 25.418 25.418 29.475 -4.057 RESID 213 (K): N 124.972 124.972 119.114 5.858 RESID 213 (K): HA 4.243 4.243 4.319 -0.076 RESID 213 (K): CA 55.431 55.431 59.346 -3.915 RESID 213 (K): CB 30.209 30.209 31.627 -1.418 RESID 213 (K): H 8.568 8.568 8.045 0.523 RESID 214 (N): N 115.132 115.132 116.967 -1.835 RESID 214 (N): HA 4.461 4.461 4.591 -0.130 RESID 214 (N): CA 52.661 52.661 55.325 -2.664 RESID 214 (N): CB 35.061 35.061 37.606 -2.545 RESID 214 (N): H 8.696 8.696 8.410 0.286 RESID 215 (E): N 118.788 118.788 116.851 1.937 RESID 215 (E): HA 3.974 3.974 4.237 -0.263 RESID 215 (E): CA 55.537 55.537 56.924 -1.387 RESID 215 (E): CB 28.048 28.048 30.230 -2.182 RESID 215 (E): H 7.708 7.708 8.165 -0.457 RESID 216 (Y): N 115.941 115.941 118.298 -2.357 RESID 216 (Y): HA 5.075 5.075 5.123 -0.048 RESID 216 (Y): CA 52.336 52.336 55.154 -2.818 RESID 216 (Y): CB 36.207 36.207 38.266 -2.059 RESID 216 (Y): H 7.333 7.333 7.505 -0.172 RESID 217 (P): HA 4.723 4.723 4.701 0.022 RESID 217 (P): CB 29.600 29.600 32.306 -2.707 RESID 218 (D): N 116.369 116.369 116.451 -0.082 RESID 218 (D): HA 4.806 4.806 4.736 0.070 RESID 218 (D): CB 38.614 38.614 41.141 -2.527 RESID 218 (D): H 8.612 8.612 8.410 0.202 RESID 219 (Y): N 122.283 122.283 121.639 0.644 RESID 219 (Y): HA 4.200 4.200 4.480 -0.280 RESID 219 (Y): CA 55.811 55.811 58.049 -2.238 RESID 219 (Y): CB 37.281 37.281 40.413 -3.132 RESID 219 (Y): H 7.482 7.482 7.800 -0.318 RESID 220 (N): N 126.813 126.813 123.080 3.733 RESID 220 (N): HA 4.665 4.665 4.815 -0.150 RESID 220 (N): CA 48.256 48.256 51.021 -2.765 RESID 220 (N): CB 33.860 33.860 37.605 -3.745 RESID 220 (N): H 8.305 8.305 7.441 0.864 RESID 221 (F): N 124.085 124.085 122.891 1.194 RESID 221 (F): HA 4.009 4.009 4.508 -0.499 RESID 221 (F): CA 59.829 59.829 60.877 -1.048 RESID 221 (F): H 8.037 8.037 8.760 -0.723 RESID 222 (V): N 116.566 116.566 119.686 -3.120 RESID 222 (V): HA 3.094 3.094 3.629 -0.535 RESID 222 (V): CA 65.205 65.205 66.231 -1.026 RESID 222 (V): CB 29.151 29.151 31.152 -2.001 RESID 222 (V): H 8.198 8.198 8.115 0.083 RESID 223 (G): N 102.649 102.649 106.540 -3.891 RESID 223 (G): CA 43.339 43.339 46.384 -3.045 RESID 223 (G): H 7.674 7.674 8.415 -0.741 RESID 224 (R): N 119.227 119.227 122.041 -2.814 RESID 224 (R): HA 4.188 4.188 4.545 -0.357 RESID 224 (R): CA 54.847 54.847 57.105 -2.258 RESID 224 (R): H 6.626 6.626 7.462 -0.836 RESID 225 (I): N 116.401 116.401 118.093 -1.692 RESID 225 (I): HA 3.611 3.611 3.922 -0.311 RESID 225 (I): CA 60.810 60.810 63.244 -2.434 RESID 225 (I): CB 36.034 36.034 38.659 -2.625 RESID 225 (I): H 7.353 7.353 8.230 -0.877 RESID 226 (L): N 113.863 113.863 116.432 -2.569 RESID 226 (L): HA 3.817 3.817 4.241 -0.424 RESID 226 (L): CA 54.884 54.884 55.223 -0.339 RESID 226 (L): CB 38.696 38.696 42.555 -3.859 RESID 226 (L): H 7.466 7.466 7.399 0.067 RESID 227 (G): N 105.825 105.825 105.939 -0.114 RESID 227 (G): CA 41.976 41.976 44.403 -2.427 RESID 227 (G): H 7.998 7.998 7.860 0.138 RESID 228 (P): HA 4.587 4.587 4.480 0.107 RESID 228 (P): CA 60.393 60.393 63.431 -3.038 RESID 228 (P): CB 28.263 28.263 31.680 -3.417 RESID 229 (R): N 122.741 122.741 121.429 1.312 RESID 229 (R): HA 4.157 4.157 3.905 0.252 RESID 229 (R): CA 53.711 53.711 56.833 -3.122 RESID 229 (R): H 11.042 11.042 8.958 2.084 RESID 230 (G): N 105.308 105.308 104.384 0.924 RESID 230 (G): CA 43.870 43.870 45.759 -1.889 RESID 230 (G): H 7.963 7.963 8.010 -0.047 RESID 231 (M): N 115.436 115.436 120.055 -4.619 RESID 231 (M): HA 4.060 4.060 4.155 -0.095 RESID 231 (M): CB 30.186 30.186 31.922 -1.736 RESID 231 (M): H 8.273 8.273 8.420 -0.147 RESID 232 (T): N 120.097 120.097 114.577 5.520 RESID 232 (T): HA 4.064 4.064 4.206 -0.142 RESID 232 (T): CA 64.205 64.205 65.242 -1.037 RESID 232 (T): CB 64.934 64.934 68.678 -3.744 RESID 232 (T): H 8.243 8.243 7.836 0.407 RESID 233 (A): N 128.050 128.050 125.176 2.874 RESID 233 (A): HA 3.983 3.983 4.182 -0.199 RESID 233 (A): CA 53.223 53.223 54.754 -1.531 RESID 233 (A): CB 15.405 15.405 18.623 -3.218 RESID 233 (A): H 7.596 7.596 7.361 0.235 RESID 234 (K): N 116.387 116.387 117.957 -1.570 RESID 234 (K): HA 4.178 4.178 4.018 0.160 RESID 234 (K): H 8.600 8.600 8.062 0.538 RESID 235 (Q): N 120.486 120.486 119.587 0.899 RESID 235 (Q): HA 3.995 3.995 4.112 -0.117 RESID 235 (Q): CA 56.028 56.028 58.692 -2.664 RESID 235 (Q): CB 25.560 25.560 28.768 -3.208 RESID 235 (Q): H 8.021 8.021 7.512 0.509 RESID 236 (L): N 121.862 121.862 120.790 1.072 RESID 236 (L): HA 4.255 4.255 4.198 0.057 RESID 236 (L): CA 55.757 55.757 57.438 -1.681 RESID 236 (L): CB 39.622 39.622 41.819 -2.197 RESID 236 (L): H 7.971 7.971 7.664 0.307 RESID 237 (E): N 122.004 122.004 117.385 4.619 RESID 237 (E): HA 4.174 4.174 4.361 -0.187 RESID 237 (E): CA 57.396 57.396 58.095 -0.699 RESID 237 (E): CB 27.425 27.425 29.426 -2.001 RESID 237 (E): H 8.571 8.571 7.906 0.665 RESID 238 (Q): N 120.043 120.043 117.941 2.102 RESID 238 (Q): HA 4.060 4.060 4.191 -0.131 RESID 238 (Q): CA 56.174 56.174 57.910 -1.736 RESID 238 (Q): CB 25.974 25.974 28.570 -2.596 RESID 238 (Q): H 8.168 8.168 7.642 0.526 RESID 239 (D): N 118.520 118.520 121.202 -2.682 RESID 239 (D): HA 4.489 4.489 4.533 -0.044 RESID 239 (D): CA 54.491 54.491 55.924 -1.433 RESID 239 (D): CB 38.590 38.590 41.358 -2.768 RESID 239 (D): H 8.830 8.830 8.005 0.825 RESID 240 (T): N 105.737 105.737 109.789 -4.052 RESID 240 (T): HA 4.462 4.462 4.500 -0.038 RESID 240 (T): CA 59.548 59.548 61.265 -1.717 RESID 240 (T): CB 70.045 70.045 69.981 0.064 RESID 240 (T): H 7.927 7.927 7.735 0.192 RESID 241 (G): N 111.220 111.220 110.239 0.981 RESID 241 (G): CA 43.996 43.996 45.760 -1.764 RESID 241 (G): H 8.273 8.273 7.722 0.551 RESID 242 (C): N 117.075 117.075 119.704 -2.629 RESID 242 (C): HA 4.975 4.975 4.857 0.118 RESID 242 (C): CA 55.698 55.698 58.112 -2.414 RESID 242 (C): H 7.609 7.609 7.497 0.112 RESID 243 (K): N 120.980 120.980 122.855 -1.875 RESID 243 (K): HA 4.628 4.628 4.437 0.191 RESID 243 (K): CA 52.337 52.337 55.982 -3.645 RESID 243 (K): CB 32.166 32.166 33.867 -1.701 RESID 243 (K): H 8.800 8.800 8.844 -0.044 RESID 244 (I): N 124.101 124.101 126.344 -2.243 RESID 244 (I): HA 4.893 4.893 4.775 0.118 RESID 244 (I): CB 37.021 37.021 39.544 -2.523 RESID 244 (I): H 9.368 9.368 8.222 1.146 RESID 245 (M): N 124.778 124.778 126.725 -1.947 RESID 245 (M): HA 4.895 4.895 4.748 0.147 RESID 245 (M): CA 56.592 56.592 54.908 1.684 RESID 245 (M): H 8.938 8.938 8.531 0.407 RESID 246 (V): N 128.323 128.323 120.572 7.751 RESID 246 (V): HA 4.519 4.519 4.938 -0.419 RESID 246 (V): CA 60.826 60.826 60.773 0.053 RESID 246 (V): CB 27.942 27.942 34.262 -6.320 RESID 246 (V): H 10.519 10.519 8.390 2.129 RESID 247 (R): N 131.251 131.251 124.151 7.100 RESID 247 (R): HA 4.564 4.564 4.726 -0.162 RESID 247 (R): CA 50.885 50.885 54.843 -3.958 RESID 247 (R): H 8.823 8.823 8.238 0.585 RESID 248 (G): CA 40.579 40.579 45.357 -4.778 RESID 248 (G): H 9.651 9.651 7.768 1.883 RESID 249 (K): N 121.902 121.902 121.957 -0.055 RESID 249 (K): HA 4.175 4.175 4.251 -0.076 RESID 249 (K): CA 56.147 56.147 57.816 -1.669 RESID 249 (K): CB 30.081 30.081 32.604 -2.523 RESID 249 (K): H 9.021 9.021 8.352 0.669 RESID 250 (G): CA 42.573 42.573 45.852 -3.279 RESID 250 (G): H 9.642 9.642 8.764 0.878 RESID 251 (S): N 114.341 114.341 114.345 -0.004 RESID 251 (S): HA 4.010 4.010 4.246 -0.236 RESID 251 (S): CA 57.346 57.346 59.638 -2.292 RESID 251 (S): CB 60.867 60.867 63.814 -2.947 RESID 251 (S): H 8.394 8.394 8.033 0.361 RESID 252 (M): N 120.894 120.894 117.365 3.529 RESID 252 (M): HA 4.912 4.912 4.879 0.033 RESID 252 (M): CA 52.648 52.648 54.492 -1.844 RESID 252 (M): CB 31.516 31.516 36.106 -4.590 RESID 252 (M): H 8.069 8.069 7.378 0.691 RESID 253 (R): N 123.655 123.655 117.599 6.056 RESID 253 (R): HA 4.161 4.161 4.526 -0.365 RESID 253 (R): CA 55.130 55.130 56.000 -0.870 RESID 253 (R): CB 27.905 27.905 30.655 -2.751 RESID 253 (R): H 8.603 8.603 8.492 0.111 RESID 254 (D): N 118.471 118.471 120.299 -1.828 RESID 254 (D): CB 38.398 38.398 42.024 -3.626 RESID 254 (D): H 8.131 8.131 8.105 0.026 RESID 255 (K): N 124.590 124.590 124.328 0.262 RESID 255 (K): HA 4.215 4.215 4.682 -0.467 RESID 255 (K): CA 55.313 55.313 55.551 -0.238 RESID 255 (K): CB 29.873 29.873 33.234 -3.361 RESID 255 (K): H 8.484 8.484 8.517 -0.033 RESID 256 (S): N 116.799 116.799 114.804 1.995 RESID 256 (S): HA 4.335 4.335 4.459 -0.124 RESID 256 (S): CA 57.958 57.958 60.510 -2.552 RESID 256 (S): CB 60.238 60.238 64.075 -3.837 RESID 256 (S): H 8.425 8.425 8.424 0.001 RESID 257 (K): N 123.862 123.862 117.896 5.966 RESID 257 (K): HA 4.135 4.135 4.448 -0.313 RESID 257 (K): CA 55.503 55.503 55.881 -0.378 RESID 257 (K): CB 30.002 30.002 33.321 -3.319 RESID 257 (K): H 7.896 7.896 7.623 0.273 RESID 258 (E): N 121.213 121.213 119.988 1.225 RESID 258 (E): HA 4.039 4.039 4.497 -0.459 RESID 258 (E): CB 27.541 27.541 31.478 -3.937 RESID 258 (E): H 8.088 8.088 8.181 -0.093 RESID 259 (S): N 113.805 113.805 120.418 -6.613 RESID 259 (S): HA 4.180 4.180 4.705 -0.525 RESID 259 (S): CA 57.840 57.840 57.502 0.338 RESID 259 (S): CB 60.505 60.505 63.987 -3.482 RESID 259 (S): H 8.088 8.088 8.731 -0.643 RESID 260 (A): N 122.760 122.760 123.920 -1.160 RESID 260 (A): HA 4.139 4.139 3.947 0.192 RESID 260 (A): CA 50.798 50.798 53.156 -2.357 RESID 260 (A): CB 15.881 15.881 18.592 -2.711 RESID 260 (A): H 7.727 7.727 8.106 -0.379 RESID 263 (G): N 112.290 112.290 109.587 2.703 RESID 263 (G): CA 42.713 42.713 44.743 -2.030 RESID 263 (G): H 8.937 8.937 7.775 1.162 RESID 264 (K): N 120.287 120.287 121.693 -1.406 RESID 264 (K): HA 4.361 4.361 4.444 -0.083 RESID 264 (K): CA 52.901 52.901 57.012 -4.111 RESID 264 (K): H 7.859 7.859 8.317 -0.458 RESID 265 (A): N 125.635 125.635 126.785 -1.150 RESID 265 (A): HA 4.207 4.207 4.758 -0.551 RESID 265 (A): CA 50.709 50.709 51.444 -0.735 RESID 265 (A): CB 15.840 15.840 21.595 -5.755 RESID 265 (A): H 8.433 8.433 9.288 -0.855 RESID 266 (N): N 115.845 115.845 118.782 -2.937 RESID 266 (N): HA 4.576 4.576 4.980 -0.404 RESID 266 (N): CA 52.589 52.589 54.395 -1.806 RESID 266 (N): CB 35.424 35.424 38.971 -3.547 RESID 266 (N): H 8.666 8.666 9.220 -0.554 RESID 267 (W): N 120.265 120.265 115.636 4.629 RESID 267 (W): HA 4.581 4.581 5.220 -0.639 RESID 267 (W): CA 54.477 54.477 54.368 0.109 RESID 267 (W): CB 25.853 25.853 28.611 -2.758 RESID 267 (W): H 8.107 8.107 8.139 -0.032 RESID 268 (E): N 117.073 117.073 121.602 -4.529 RESID 268 (E): HA 4.100 4.100 3.816 0.284 RESID 268 (E): H 8.122 8.122 8.481 -0.359 RESID 269 (H): N 117.078 117.078 115.628 1.450 RESID 269 (H): HA 4.615 4.615 4.703 -0.088 RESID 269 (H): CA 54.621 54.621 55.162 -0.541 RESID 269 (H): CB 28.133 28.133 28.069 0.064 RESID 269 (H): H 8.123 8.123 8.736 -0.613 RESID 270 (L): N 119.587 119.587 117.200 2.387 RESID 270 (L): HA 4.078 4.078 4.275 -0.197 RESID 270 (L): CA 53.396 53.396 55.441 -2.045 RESID 270 (L): H 7.414 7.414 7.041 0.373 RESID 271 (E): N 116.068 116.068 116.226 -0.158 RESID 271 (E): HA 4.426 4.426 4.107 0.319 RESID 271 (E): CA 53.353 53.353 56.038 -2.685 RESID 271 (E): CB 27.355 27.355 29.168 -1.813 RESID 271 (E): H 7.823 7.823 8.081 -0.258 RESID 272 (D): N 121.904 121.904 120.550 1.354 RESID 272 (D): HA 4.954 4.954 4.872 0.082 RESID 272 (D): CA 49.338 49.338 53.198 -3.860 RESID 272 (D): CB 40.693 40.693 43.644 -2.951 RESID 272 (D): H 8.203 8.203 7.394 0.809 RESID 273 (D): N 121.414 121.414 120.718 0.696 RESID 273 (D): HA 4.834 4.834 4.701 0.133 RESID 273 (D): CA 52.365 52.365 55.293 -2.928 RESID 273 (D): CB 39.709 39.709 41.653 -1.944 RESID 273 (D): H 8.676 8.676 8.610 0.066 RESID 274 (L): N 122.979 122.979 120.909 2.070 RESID 274 (L): HA 4.630 4.630 4.382 0.248 RESID 274 (L): CA 54.081 54.081 56.456 -2.375 RESID 274 (L): CB 39.565 39.565 40.430 -0.865 RESID 274 (L): H 8.482 8.482 8.696 -0.214 RESID 275 (H): N 123.752 123.752 120.916 2.836 RESID 275 (H): HA 5.149 5.149 4.807 0.342 RESID 275 (H): CA 52.690 52.690 54.211 -1.521 RESID 275 (H): CB 28.687 28.687 33.217 -4.530 RESID 275 (H): H 9.203 9.203 8.974 0.229 RESID 276 (V): N 118.465 118.465 121.630 -3.165 RESID 276 (V): HA 4.609 4.609 4.669 -0.060 RESID 276 (V): CA 57.835 57.835 61.355 -3.520 RESID 276 (V): H 9.069 9.069 8.922 0.147 RESID 277 (L): N 127.820 127.820 125.272 2.548 RESID 277 (L): HA 5.139 5.139 5.530 -0.391 RESID 277 (L): CB 42.009 42.009 47.070 -5.061 RESID 277 (L): H 9.537 9.537 8.925 0.612 RESID 278 (V): N 124.227 124.227 123.602 0.625 RESID 278 (V): HA 4.855 4.855 4.873 -0.018 RESID 278 (V): CA 58.076 58.076 61.246 -3.171 RESID 278 (V): H 8.849 8.849 8.150 0.699 RESID 279 (Q): N 126.897 126.897 127.747 -0.850 RESID 279 (Q): HA 5.404 5.404 5.207 0.197 RESID 279 (Q): CA 51.082 51.082 54.376 -3.293 RESID 279 (Q): CB 30.449 30.449 32.172 -1.723 RESID 279 (Q): H 8.982 8.982 8.649 0.333 RESID 280 (C): N 125.882 125.882 121.974 3.908 RESID 280 (C): HA 4.689 4.689 4.817 -0.128 RESID 280 (C): CB 28.581 28.581 30.381 -1.800 RESID 280 (C): H 8.965 8.965 9.002 -0.037 RESID 281 (E): N 128.541 128.541 122.507 6.034 RESID 281 (E): HA 5.693 5.693 5.150 0.543 RESID 281 (E): CA 51.662 51.662 55.071 -3.409 RESID 281 (E): CB 29.476 29.476 32.836 -3.360 RESID 281 (E): H 8.419 8.419 8.645 -0.226 RESID 282 (D): N 124.692 124.692 122.419 2.273 RESID 282 (D): HA 4.723 4.723 4.905 -0.182 RESID 282 (D): CB 40.341 40.341 44.298 -3.957 RESID 282 (D): H 8.868 8.868 8.166 0.702 RESID 283 (T): N 112.725 112.725 112.644 0.081 RESID 283 (T): HA 4.723 4.723 4.842 -0.119 RESID 283 (T): CB 67.165 67.165 69.847 -2.682 RESID 283 (T): H 10.519 10.519 8.367 2.152 RESID 284 (E): N 122.988 122.988 121.258 1.730 RESID 284 (E): HA 3.999 3.999 4.051 -0.052 RESID 284 (E): CA 57.597 57.597 59.297 -1.700 RESID 284 (E): CB 27.567 27.567 29.412 -1.845 RESID 284 (E): H 9.108 9.108 9.120 -0.012 RESID 285 (N): N 113.320 113.320 112.508 0.812 RESID 285 (N): HA 4.562 4.562 4.812 -0.250 RESID 285 (N): CA 51.484 51.484 53.121 -1.637 RESID 285 (N): CB 34.389 34.389 38.224 -3.835 RESID 285 (N): H 8.281 8.281 7.866 0.415 RESID 286 (R): N 118.847 118.847 119.018 -0.171 RESID 286 (R): HA 4.393 4.393 4.550 -0.157 RESID 286 (R): CA 54.707 54.707 56.719 -2.012 RESID 286 (R): H 7.847 7.847 7.946 -0.099 RESID 287 (V): N 118.440 118.440 121.003 -2.563 RESID 287 (V): HA 3.697 3.697 3.729 -0.032 RESID 287 (V): CA 63.027 63.027 64.739 -1.712 RESID 287 (V): CB 28.764 28.764 32.169 -3.405 RESID 287 (V): H 8.353 8.353 8.436 -0.083 RESID 288 (H): N 119.101 119.101 118.055 1.046 RESID 288 (H): HA 4.285 4.285 4.408 -0.123 RESID 288 (H): CA 56.820 56.820 59.897 -3.077 RESID 288 (H): CB 25.934 25.934 29.602 -3.668 RESID 288 (H): H 8.090 8.090 8.437 -0.347 RESID 289 (I): N 121.103 121.103 120.674 0.429 RESID 289 (I): HA 3.738 3.738 3.794 -0.056 RESID 289 (I): CA 61.959 61.959 65.278 -3.319 RESID 289 (I): CB 35.986 35.986 37.730 -1.744 RESID 289 (I): H 7.320 7.320 8.064 -0.744 RESID 290 (K): N 120.504 120.504 118.763 1.741 RESID 290 (K): HA 4.010 4.010 4.114 -0.104 RESID 290 (K): CA 57.206 57.206 58.348 -1.142 RESID 290 (K): CB 31.015 31.015 31.924 -0.909 RESID 290 (K): H 7.804 7.804 7.573 0.231 RESID 291 (L): N 119.933 119.933 121.994 -2.061 RESID 291 (L): HA 4.102 4.102 4.124 -0.022 RESID 291 (L): CA 55.616 55.616 57.731 -2.115 RESID 291 (L): CB 39.739 39.739 41.031 -1.292 RESID 291 (L): H 8.192 8.192 7.567 0.625 RESID 292 (Q): N 116.950 116.950 117.795 -0.845 RESID 292 (Q): HA 3.929 3.929 4.077 -0.148 RESID 292 (Q): CA 56.535 56.535 58.574 -2.039 RESID 292 (Q): CB 25.256 25.256 28.341 -3.085 RESID 292 (Q): H 8.014 8.014 8.479 -0.465 RESID 293 (A): N 120.597 120.597 121.518 -0.921 RESID 293 (A): HA 4.232 4.232 4.290 -0.058 RESID 293 (A): CA 52.279 52.279 54.543 -2.264 RESID 293 (A): CB 15.245 15.245 18.488 -3.243 RESID 293 (A): H 7.565 7.565 7.633 -0.068 RESID 294 (A): N 121.033 121.033 121.840 -0.807 RESID 294 (A): HA 4.073 4.073 4.048 0.025 RESID 294 (A): CA 53.013 53.013 55.016 -2.003 RESID 294 (A): CB 17.471 17.471 18.877 -1.406 RESID 294 (A): H 7.873 7.873 7.795 0.078 RESID 295 (L): N 118.354 118.354 115.173 3.181 RESID 295 (L): HA 3.811 3.811 4.169 -0.358 RESID 295 (L): CA 55.744 55.744 57.381 -1.637 RESID 295 (L): CB 38.901 38.901 41.042 -2.141 RESID 295 (L): H 8.913 8.913 8.012 0.901 RESID 296 (E): N 116.959 116.959 119.179 -2.220 RESID 296 (E): HA 3.962 3.962 4.034 -0.072 RESID 296 (E): CA 56.782 56.782 59.075 -2.293 RESID 296 (E): CB 26.745 26.745 29.107 -2.362 RESID 296 (E): H 7.982 7.982 7.813 0.169 RESID 297 (Q): N 116.810 116.810 117.937 -1.127 RESID 297 (Q): HA 4.073 4.073 4.170 -0.097 RESID 297 (Q): CA 56.281 56.281 58.101 -1.820 RESID 297 (Q): H 7.362 7.362 7.654 -0.292 RESID 298 (V): N 119.803 119.803 116.624 3.179 RESID 298 (V): HA 3.473 3.473 3.814 -0.341 RESID 298 (V): CA 64.317 64.317 65.947 -1.630 RESID 298 (V): CB 28.926 28.926 31.512 -2.586 RESID 298 (V): H 8.416 8.416 7.571 0.845 RESID 299 (K): N 117.554 117.554 118.320 -0.766 RESID 299 (K): HA 3.733 3.733 4.133 -0.400 RESID 299 (K): CA 58.077 58.077 58.845 -0.768 RESID 299 (K): CB 29.544 29.544 31.945 -2.401 RESID 299 (K): H 8.618 8.618 7.544 1.074 RESID 300 (K): N 116.590 116.590 116.924 -0.334 RESID 300 (K): HA 4.040 4.040 4.180 -0.140 RESID 300 (K): CA 56.469 56.469 57.442 -0.973 RESID 300 (K): CB 29.910 29.910 32.521 -2.611 RESID 300 (K): H 7.196 7.196 7.568 -0.372 RESID 301 (L): N 117.551 117.551 117.483 0.068 RESID 301 (L): HA 4.257 4.257 4.278 -0.021 RESID 301 (L): CA 53.245 53.245 54.942 -1.697 RESID 301 (L): CB 39.570 39.570 42.551 -2.982 RESID 301 (L): H 7.470 7.470 7.788 -0.318 RESID 302 (L): N 116.885 116.885 117.599 -0.714 RESID 302 (L): HA 4.376 4.376 4.526 -0.150 RESID 302 (L): CA 52.181 52.181 54.994 -2.813 RESID 302 (L): H 7.316 7.316 7.250 0.066 RESID 303 (I): N 117.289 117.289 118.889 -1.600 RESID 303 (I): HA 4.313 4.313 4.299 0.014 RESID 303 (I): CA 55.028 55.028 57.641 -2.613 RESID 303 (I): CB 36.552 36.552 38.564 -2.012 RESID 303 (I): H 6.791 6.791 7.379 -0.588 RESID 304 (P): HA 3.586 3.586 4.314 -0.728 RESID 304 (P): CA 60.079 60.079 62.200 -2.121 RESID 304 (P): CB 28.980 28.980 31.811 -2.831 RESID 305 (A): N 126.481 126.481 120.674 5.807 RESID 305 (A): HA 4.576 4.576 4.706 -0.130 RESID 305 (A): CA 47.390 47.390 49.528 -2.138 RESID 305 (A): CB 15.595 15.595 18.960 -3.365 RESID 305 (A): H 7.742 7.742 7.976 -0.234 RESID 306 (P): HA 4.364 4.364 4.445 -0.081 RESID 306 (P): CA 60.735 60.735 62.382 -1.647 RESID 306 (P): CB 29.180 29.180 32.505 -3.325 RESID 307 (E): N 124.401 124.401 120.476 3.925 RESID 307 (E): HA 4.052 4.052 4.135 -0.083 RESID 307 (E): CA 55.918 55.918 57.698 -1.780 RESID 307 (E): CB 26.963 26.963 29.995 -3.032 RESID 307 (E): H 8.797 8.797 8.534 0.263 RESID 308 (G): N 112.042 112.042 112.495 -0.453 RESID 308 (G): CA 42.933 42.933 45.671 -2.738 RESID 308 (G): H 8.135 8.135 8.943 -0.808 RESID 309 (T): N 108.826 108.826 113.737 -4.911 RESID 309 (T): CB 67.931 67.931 70.056 -2.125 RESID 309 (T): H 7.881 7.881 7.641 0.240 RESID 310 (D): N 123.569 123.569 122.610 0.959 RESID 310 (D): HA 4.441 4.441 4.868 -0.427 RESID 310 (D): CB 38.174 38.174 40.403 -2.229 RESID 310 (D): H 8.454 8.454 8.170 0.284 RESID 311 (E): N 126.501 126.501 123.129 3.372 RESID 311 (E): HA 4.140 4.140 4.080 0.060 RESID 311 (E): CA 55.684 55.684 58.703 -3.019 RESID 311 (E): CB 27.055 27.055 29.330 -2.275 RESID 311 (E): H 8.288 8.288 8.764 -0.476 RESID 312 (L): N 119.889 119.889 119.709 0.180 RESID 312 (L): HA 4.142 4.142 4.189 -0.047 RESID 312 (L): CA 55.352 55.352 56.625 -1.273 RESID 312 (L): CB 38.195 38.195 41.054 -2.859 RESID 312 (L): H 8.069 8.069 7.812 0.257 RESID 313 (K): N 122.866 122.866 119.152 3.714 RESID 313 (K): HA 4.306 4.306 4.243 0.063 RESID 313 (K): CA 56.044 56.044 58.113 -2.069 RESID 313 (K): H 7.651 7.651 7.821 -0.170 RESID 314 (R): N 118.632 118.632 120.144 -1.512 RESID 314 (R): HA 3.682 3.682 4.100 -0.418 RESID 314 (R): CA 58.003 58.003 59.292 -1.289 RESID 314 (R): CB 27.229 27.229 30.287 -3.058 RESID 314 (R): H 7.833 7.833 7.629 0.204 RESID 315 (K): N 117.264 117.264 118.416 -1.152 RESID 315 (K): HA 3.978 3.978 4.155 -0.177 RESID 315 (K): CB 29.905 29.905 32.258 -2.353 RESID 315 (K): H 7.876 7.876 8.182 -0.306 RESID 316 (Q): N 120.021 120.021 119.504 0.517 RESID 316 (Q): HA 3.968 3.968 4.104 -0.136 RESID 316 (Q): CA 56.546 56.546 58.992 -2.446 RESID 316 (Q): H 8.238 8.238 7.811 0.427 RESID 317 (L): N 116.959 116.959 119.355 -2.396 RESID 317 (L): HA 3.764 3.764 4.122 -0.358 RESID 317 (L): CA 54.973 54.973 56.844 -1.871 RESID 317 (L): H 8.283 8.283 7.633 0.650 RESID 318 (M): N 123.694 123.694 119.671 4.023 RESID 318 (M): HA 3.978 3.978 4.155 -0.177 RESID 318 (M): CB 30.412 30.412 31.744 -1.332 RESID 318 (M): H 8.317 8.317 7.549 0.768 RESID 319 (E): N 120.068 120.068 119.669 0.399 RESID 319 (E): HA 3.782 3.782 4.059 -0.277 RESID 319 (E): CA 57.181 57.181 58.821 -1.640 RESID 319 (E): CB 26.155 26.155 29.709 -3.554 RESID 319 (E): H 8.502 8.502 7.568 0.934 RESID 320 (L): N 118.718 118.718 119.882 -1.164 RESID 320 (L): HA 3.805 3.805 4.084 -0.279 RESID 320 (L): CA 54.995 54.995 58.070 -3.075 RESID 320 (L): CB 40.486 40.486 41.994 -1.508 RESID 320 (L): H 8.579 8.579 7.821 0.758 RESID 321 (A): N 119.375 119.375 120.793 -1.418 RESID 321 (A): HA 4.134 4.134 4.227 -0.093 RESID 321 (A): CA 51.017 51.017 54.757 -3.740 RESID 321 (A): CB 14.921 14.921 18.348 -3.427 RESID 321 (A): H 6.929 6.929 7.466 -0.537 RESID 322 (I): N 120.169 120.169 117.973 2.196 RESID 322 (I): HA 3.640 3.640 3.973 -0.333 RESID 322 (I): CA 62.712 62.712 62.720 -0.008 RESID 322 (I): CB 35.126 35.126 37.074 -1.948 RESID 322 (I): H 7.952 7.952 7.443 0.509 RESID 323 (I): N 121.418 121.418 119.770 1.648 RESID 323 (I): HA 3.723 3.723 3.843 -0.120 RESID 323 (I): CA 62.690 62.690 63.822 -1.132 RESID 323 (I): CB 35.749 35.749 38.415 -2.666 RESID 323 (I): H 8.109 8.109 7.580 0.529 RESID 324 (N): N 116.480 116.480 116.062 0.418 RESID 324 (N): HA 4.727 4.727 4.747 -0.020 RESID 324 (N): CB 36.180 36.180 39.068 -2.888 RESID 324 (N): H 8.458 8.458 7.865 0.593 RESID 325 (G): N 109.407 109.407 107.407 2.000 RESID 325 (G): CA 44.010 44.010 46.064 -2.054 RESID 325 (G): H 7.910 7.910 7.835 0.075 RESID 326 (T): N 110.674 110.674 116.303 -5.629 RESID 326 (T): HA 4.574 4.574 4.395 0.179 RESID 326 (T): CA 57.906 57.906 60.508 -2.602 RESID 326 (T): H 8.757 8.757 7.635 1.122 RESID 327 (Y): N 122.917 122.917 119.750 3.167 RESID 327 (Y): HA 4.263 4.263 4.348 -0.085 RESID 327 (Y): CA 56.562 56.562 56.791 -0.229 RESID 327 (Y): CB 36.024 36.024 38.551 -2.527 RESID 327 (Y): H 7.366 7.366 7.326 0.040 RESID 328 (R): N 130.680 130.680 123.516 7.164 RESID 328 (R): HA 4.586 4.586 4.531 0.055 RESID 328 (R): CA 49.939 49.939 53.823 -3.884 RESID 328 (R): CB 28.483 28.483 30.502 -2.019 RESID 328 (R): H 9.161 9.161 8.822 0.339 RESID 329 (P): HA 4.229 4.229 4.710 -0.481 RESID 329 (P): CA 60.011 60.011 63.430 -3.419 RESID 329 (P): CB 29.053 29.053 31.162 -2.109 RESID 330 (M): N 122.104 122.104 119.053 3.051 RESID 330 (M): HA 4.407 4.407 4.413 -0.006 RESID 330 (M): CA 52.812 52.812 55.474 -2.662 RESID 330 (M): CB 30.785 30.785 32.416 -1.631 RESID 330 (M): H 8.246 8.246 7.696 0.550 RESID 331 (K): N 122.697 122.697 118.188 4.509 RESID 331 (K): HA 4.313 4.313 3.967 0.346 RESID 331 (K): CA 53.539 53.539 56.992 -3.453 RESID 331 (K): CB 30.620 30.620 31.355 -0.735 RESID 331 (K): H 8.243 8.243 7.885 0.358 RESID 332 (S): N 118.967 118.967 113.550 5.417 RESID 332 (S): HA 4.728 4.728 4.370 0.358 RESID 332 (S): CB 60.800 60.800 63.120 -2.321 RESID 332 (S): H 8.342 8.342 8.493 -0.151 RESID 333 (P): HA 4.436 4.436 4.442 -0.006 RESID 333 (P): CA 60.532 60.532 63.311 -2.779 RESID 333 (P): CB 29.365 29.365 31.848 -2.483 RESID 334 (N): N 119.781 119.781 117.604 2.177 RESID 334 (N): HA 4.942 4.942 4.573 0.369 RESID 334 (N): CA 48.632 48.632 53.088 -4.456 RESID 334 (N): CB 36.141 36.141 38.137 -1.996 RESID 334 (N): H 8.350 8.350 8.315 0.035 RESID 335 (P): HA 4.397 4.397 4.487 -0.090 RESID 335 (P): CA 60.840 60.840 62.893 -2.053 N HA C CA CB H RESID 197 (E): 1.472 -0.048 ----- -2.579 -3.414 -0.057 RESID 198 (P): ----- 0.032 ----- -2.002 -2.192 ----- RESID 199 (A): -1.655 0.300 ----- -3.599 -0.982 -1.117 RESID 200 (G): 4.814 ----- ----- -3.091 ----- 0.311 RESID 201 (D): -1.396 -0.322 ----- -1.554 -4.204 0.594 RESID 202 (M): -1.212 -0.285 ----- -1.655 -2.297 0.010 RESID 203 (I): -0.591 -0.154 ----- -1.145 -1.956 -0.071 RESID 204 (S): -0.464 0.046 ----- -3.592 -3.962 -0.297 RESID 205 (I): 2.336 -0.018 ----- -3.165 ----- 0.104 RESID 206 (T): -0.109 0.323 ----- -2.400 -1.340 0.046 RESID 207 (E): 1.572 -0.052 ----- -1.865 -1.712 0.782 RESID 208 (K): -2.110 0.543 ----- -2.972 0.539 -0.062 RESID 209 (I): -4.292 0.022 ----- -2.222 0.753 0.151 RESID 210 (Y): -0.923 0.031 ----- -1.288 -3.632 0.430 RESID 211 (V): -1.647 -0.058 ----- -3.291 -1.577 -0.477 RESID 212 (P): ----- 0.564 ----- -2.167 -4.057 ----- RESID 213 (K): 5.858 -0.076 ----- -3.915 -1.418 0.523 RESID 214 (N): -1.835 -0.130 ----- -2.664 -2.545 0.286 RESID 215 (E): 1.937 -0.263 ----- -1.387 -2.182 -0.457 RESID 216 (Y): -2.357 -0.048 ----- -2.818 -2.059 -0.172 RESID 217 (P): ----- 0.022 ----- ----- -2.707 ----- RESID 218 (D): -0.082 0.070 ----- ----- -2.527 0.202 RESID 219 (Y): 0.644 -0.280 ----- -2.238 -3.132 -0.318 RESID 220 (N): 3.733 -0.150 ----- -2.765 -3.745 0.864 RESID 221 (F): 1.194 -0.499 ----- -1.048 ----- -0.723 RESID 222 (V): -3.120 -0.535 ----- -1.026 -2.001 0.083 RESID 223 (G): -3.891 ----- ----- -3.045 ----- -0.741 RESID 224 (R): -2.814 -0.357 ----- -2.258 ----- -0.836 RESID 225 (I): -1.692 -0.311 ----- -2.434 -2.625 -0.877 RESID 226 (L): -2.569 -0.424 ----- -0.339 -3.859 0.067 RESID 227 (G): -0.114 ----- ----- -2.427 ----- 0.138 RESID 228 (P): ----- 0.107 ----- -3.038 -3.417 ----- RESID 229 (R): 1.312 0.252 ----- -3.122 ----- 2.084 RESID 230 (G): 0.924 ----- ----- -1.889 ----- -0.047 RESID 231 (M): -4.619 -0.095 ----- ----- -1.736 -0.147 RESID 232 (T): 5.520 -0.142 ----- -1.037 -3.744 0.407 RESID 233 (A): 2.874 -0.199 ----- -1.531 -3.218 0.235 RESID 234 (K): -1.570 0.160 ----- ----- ----- 0.538 RESID 235 (Q): 0.899 -0.117 ----- -2.664 -3.208 0.509 RESID 236 (L): 1.072 0.057 ----- -1.681 -2.197 0.307 RESID 237 (E): 4.619 -0.187 ----- -0.699 -2.001 0.665 RESID 238 (Q): 2.102 -0.131 ----- -1.736 -2.596 0.526 RESID 239 (D): -2.682 -0.044 ----- -1.433 -2.768 0.825 RESID 240 (T): -4.052 -0.038 ----- -1.717 0.064 0.192 RESID 241 (G): 0.981 ----- ----- -1.764 ----- 0.551 RESID 242 (C): -2.629 0.118 ----- -2.414 ----- 0.112 RESID 243 (K): -1.875 0.191 ----- -3.645 -1.701 -0.044 RESID 244 (I): -2.243 0.118 ----- ----- -2.523 1.146 RESID 245 (M): -1.947 0.147 ----- 1.684 ----- 0.407 RESID 246 (V): 7.751 -0.419 ----- 0.053 -6.320 2.129 RESID 247 (R): 7.100 -0.162 ----- -3.958 ----- 0.585 RESID 248 (G): ----- ----- ----- -4.778 ----- 1.883 RESID 249 (K): -0.055 -0.076 ----- -1.669 -2.523 0.669 RESID 250 (G): ----- ----- ----- -3.279 ----- 0.878 RESID 251 (S): -0.004 -0.236 ----- -2.292 -2.947 0.361 RESID 252 (M): 3.529 0.033 ----- -1.844 -4.590 0.691 RESID 253 (R): 6.056 -0.365 ----- -0.870 -2.751 0.111 RESID 254 (D): -1.828 ----- ----- ----- -3.626 0.026 RESID 255 (K): 0.262 -0.467 ----- -0.238 -3.361 -0.033 RESID 256 (S): 1.995 -0.124 ----- -2.552 -3.837 0.001 RESID 257 (K): 5.966 -0.313 ----- -0.378 -3.319 0.273 RESID 258 (E): 1.225 -0.459 ----- ----- -3.937 -0.093 RESID 259 (S): -6.613 -0.525 ----- 0.338 -3.482 -0.643 RESID 260 (A): -1.160 0.192 ----- -2.357 -2.711 -0.379 RESID 263 (G): 2.703 ----- ----- -2.030 ----- 1.162 RESID 264 (K): -1.406 -0.083 ----- -4.111 ----- -0.458 RESID 265 (A): -1.150 -0.551 ----- -0.735 -5.755 -0.855 RESID 266 (N): -2.937 -0.404 ----- -1.806 -3.547 -0.554 RESID 267 (W): 4.629 -0.639 ----- 0.109 -2.758 -0.032 RESID 268 (E): -4.529 0.284 ----- ----- ----- -0.359 RESID 269 (H): 1.450 -0.088 ----- -0.541 0.064 -0.613 RESID 270 (L): 2.387 -0.197 ----- -2.045 ----- 0.373 RESID 271 (E): -0.158 0.319 ----- -2.685 -1.813 -0.258 RESID 272 (D): 1.354 0.082 ----- -3.860 -2.951 0.809 RESID 273 (D): 0.696 0.133 ----- -2.928 -1.944 0.066 RESID 274 (L): 2.070 0.248 ----- -2.375 -0.865 -0.214 RESID 275 (H): 2.836 0.342 ----- -1.521 -4.530 0.229 RESID 276 (V): -3.165 -0.060 ----- -3.520 ----- 0.147 RESID 277 (L): 2.548 -0.391 ----- ----- -5.061 0.612 RESID 278 (V): 0.625 -0.018 ----- -3.171 ----- 0.699 RESID 279 (Q): -0.850 0.197 ----- -3.293 -1.723 0.333 RESID 280 (C): 3.908 -0.128 ----- ----- -1.800 -0.037 RESID 281 (E): 6.034 0.543 ----- -3.409 -3.360 -0.226 RESID 282 (D): 2.273 -0.182 ----- ----- -3.957 0.702 RESID 283 (T): 0.081 -0.119 ----- ----- -2.682 2.152 RESID 284 (E): 1.730 -0.052 ----- -1.700 -1.845 -0.012 RESID 285 (N): 0.812 -0.250 ----- -1.637 -3.835 0.415 RESID 286 (R): -0.171 -0.157 ----- -2.012 ----- -0.099 RESID 287 (V): -2.563 -0.032 ----- -1.712 -3.405 -0.083 RESID 288 (H): 1.046 -0.123 ----- -3.077 -3.668 -0.347 RESID 289 (I): 0.429 -0.056 ----- -3.319 -1.744 -0.744 RESID 290 (K): 1.741 -0.104 ----- -1.142 -0.909 0.231 RESID 291 (L): -2.061 -0.022 ----- -2.115 -1.292 0.625 RESID 292 (Q): -0.845 -0.148 ----- -2.039 -3.085 -0.465 RESID 293 (A): -0.921 -0.058 ----- -2.264 -3.243 -0.068 RESID 294 (A): -0.807 0.025 ----- -2.003 -1.406 0.078 RESID 295 (L): 3.181 -0.358 ----- -1.637 -2.141 0.901 RESID 296 (E): -2.220 -0.072 ----- -2.293 -2.362 0.169 RESID 297 (Q): -1.127 -0.097 ----- -1.820 ----- -0.292 RESID 298 (V): 3.179 -0.341 ----- -1.630 -2.586 0.845 RESID 299 (K): -0.766 -0.400 ----- -0.768 -2.401 1.074 RESID 300 (K): -0.334 -0.140 ----- -0.973 -2.611 -0.372 RESID 301 (L): 0.068 -0.021 ----- -1.697 -2.982 -0.318 RESID 302 (L): -0.714 -0.150 ----- -2.813 ----- 0.066 RESID 303 (I): -1.600 0.014 ----- -2.613 -2.012 -0.588 RESID 304 (P): ----- -0.728 ----- -2.121 -2.831 ----- RESID 305 (A): 5.807 -0.130 ----- -2.138 -3.365 -0.234 RESID 306 (P): ----- -0.081 ----- -1.647 -3.325 ----- RESID 307 (E): 3.925 -0.083 ----- -1.780 -3.032 0.263 RESID 308 (G): -0.453 ----- ----- -2.738 ----- -0.808 RESID 309 (T): -4.911 ----- ----- ----- -2.125 0.240 RESID 310 (D): 0.959 -0.427 ----- ----- -2.229 0.284 RESID 311 (E): 3.372 0.060 ----- -3.019 -2.275 -0.476 RESID 312 (L): 0.180 -0.047 ----- -1.273 -2.859 0.257 RESID 313 (K): 3.714 0.063 ----- -2.069 ----- -0.170 RESID 314 (R): -1.512 -0.418 ----- -1.289 -3.058 0.204 RESID 315 (K): -1.152 -0.177 ----- ----- -2.353 -0.306 RESID 316 (Q): 0.517 -0.136 ----- -2.446 ----- 0.427 RESID 317 (L): -2.396 -0.358 ----- -1.871 ----- 0.650 RESID 318 (M): 4.023 -0.177 ----- ----- -1.332 0.768 RESID 319 (E): 0.399 -0.277 ----- -1.640 -3.554 0.934 RESID 320 (L): -1.164 -0.279 ----- -3.075 -1.508 0.758 RESID 321 (A): -1.418 -0.093 ----- -3.740 -3.427 -0.537 RESID 322 (I): 2.196 -0.333 ----- -0.008 -1.948 0.509 RESID 323 (I): 1.648 -0.120 ----- -1.132 -2.666 0.529 RESID 324 (N): 0.418 -0.020 ----- ----- -2.888 0.593 RESID 325 (G): 2.000 ----- ----- -2.054 ----- 0.075 RESID 326 (T): -5.629 0.179 ----- -2.602 ----- 1.122 RESID 327 (Y): 3.167 -0.085 ----- -0.229 -2.527 0.040 RESID 328 (R): 7.164 0.055 ----- -3.884 -2.019 0.339 RESID 329 (P): ----- -0.481 ----- -3.419 -2.109 ----- RESID 330 (M): 3.051 -0.006 ----- -2.662 -1.631 0.550 RESID 331 (K): 4.509 0.346 ----- -3.453 -0.735 0.358 RESID 332 (S): 5.417 0.358 ----- ----- -2.321 -0.151 RESID 333 (P): ----- -0.006 ----- -2.779 -2.483 ----- RESID 334 (N): 2.177 0.369 ----- -4.456 -1.996 0.035 RESID 335 (P): ----- -0.090 ----- -2.053 ----- ----- DATA CS_STAT_INFO N RMS: 2.906 ppm Count: 126 Average Difference: -0.532 +/- 2.868 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 145 Average Difference: 0.047 +/- 0.281 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: 2.398 ppm Count: 120 Average Difference: 2.142 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 2.846 ppm Count: 107 Average Difference: 2.609 +/- 1.142 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 128 Average Difference: -0.188 +/- 0.588 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 196 (P): HA 4.520 4.520 4.680 -0.160 RESID 196 (P): CA 59.450 59.450 62.318 -2.868 RESID 196 (P): CB 29.740 29.740 32.679 -2.939 RESID 197 (E): N 120.775 120.775 119.024 1.751 RESID 197 (E): HA 4.403 4.403 4.347 0.056 RESID 197 (E): CA 52.272 52.272 54.603 -2.331 RESID 197 (E): CB 26.014 26.014 28.948 -2.933 RESID 197 (E): H 8.420 8.420 8.466 -0.046 RESID 198 (P): HA 4.293 4.293 4.256 0.037 RESID 198 (P): CA 61.523 61.523 63.133 -1.610 RESID 198 (P): CB 29.844 29.844 32.148 -2.304 RESID 199 (A): N 123.905 123.905 124.832 -0.927 RESID 199 (A): HA 4.548 4.548 4.388 0.160 RESID 199 (A): CA 49.701 49.701 51.326 -1.625 RESID 199 (A): CB 18.693 18.693 20.059 -1.366 RESID 199 (A): H 7.598 7.598 7.929 -0.331 RESID 200 (G): N 109.462 109.462 105.946 3.516 RESID 200 (G): CA 41.807 41.807 45.499 -3.692 RESID 200 (G): H 8.490 8.490 8.772 -0.282 RESID 201 (D): N 119.091 119.091 118.239 0.852 RESID 201 (D): HA 4.594 4.594 4.785 -0.191 RESID 201 (D): CA 51.689 51.689 52.938 -1.248 RESID 201 (D): CB 39.128 39.128 42.512 -3.384 RESID 201 (D): H 8.568 8.568 7.772 0.796 RESID 202 (M): N 119.572 119.572 120.713 -1.141 RESID 202 (M): HA 4.245 4.245 4.576 -0.331 RESID 202 (M): CA 53.090 53.090 53.672 -0.582 RESID 202 (M): CB 30.395 30.395 32.385 -1.990 RESID 202 (M): H 8.448 8.448 8.269 0.179 RESID 203 (I): N 123.952 123.952 122.837 1.115 RESID 203 (I): HA 4.514 4.514 4.596 -0.082 RESID 203 (I): CA 57.199 57.199 59.068 -1.869 RESID 203 (I): CB 38.868 38.868 40.743 -1.875 RESID 203 (I): H 8.761 8.761 8.926 -0.165 RESID 204 (S): N 116.306 116.306 117.951 -1.645 RESID 204 (S): HA 5.443 5.443 5.270 0.173 RESID 204 (S): CA 53.196 53.196 56.642 -3.446 RESID 204 (S): CB 61.597 61.597 64.723 -3.126 RESID 204 (S): H 8.031 8.031 8.270 -0.239 RESID 205 (I): N 126.202 126.202 126.880 -0.678 RESID 205 (I): HA 4.587 4.587 4.666 -0.079 RESID 205 (I): CA 57.379 57.379 60.363 -2.984 RESID 205 (I): H 8.885 8.885 8.757 0.128 RESID 206 (T): N 117.531 117.531 118.046 -0.515 RESID 206 (T): HA 5.401 5.401 5.148 0.253 RESID 206 (T): CA 57.951 57.951 60.474 -2.523 RESID 206 (T): CB 69.033 69.033 70.418 -1.386 RESID 206 (T): H 8.191 8.191 8.211 -0.020 RESID 207 (E): N 125.429 125.429 124.465 0.964 RESID 207 (E): HA 4.665 4.665 4.775 -0.110 RESID 207 (E): CA 52.426 52.426 54.207 -1.781 RESID 207 (E): CB 31.341 31.341 33.001 -1.660 RESID 207 (E): H 9.087 9.087 8.564 0.523 RESID 208 (K): N 123.082 123.082 124.408 -1.326 RESID 208 (K): HA 5.125 5.125 5.132 -0.007 RESID 208 (K): CA 52.331 52.331 54.936 -2.605 RESID 208 (K): CB 32.992 32.992 33.978 -0.986 RESID 208 (K): H 8.512 8.512 8.556 -0.044 RESID 209 (I): N 125.011 125.011 127.538 -2.527 RESID 209 (I): HA 4.402 4.402 4.447 -0.045 RESID 209 (I): CA 56.865 56.865 60.650 -3.785 RESID 209 (I): CB 38.232 38.232 40.671 -2.439 RESID 209 (I): H 9.013 9.013 9.166 -0.153 RESID 210 (Y): N 126.042 126.042 127.217 -1.175 RESID 210 (Y): HA 4.409 4.409 4.478 -0.069 RESID 210 (Y): CA 58.038 58.038 59.366 -1.328 RESID 210 (Y): CB 35.578 35.578 39.281 -3.703 RESID 210 (Y): H 9.007 9.007 8.758 0.249 RESID 211 (V): N 122.127 122.127 123.864 -1.737 RESID 211 (V): HA 3.972 3.972 4.047 -0.075 RESID 211 (V): CA 56.961 56.961 60.020 -3.058 RESID 211 (V): CB 30.205 30.205 31.943 -1.738 RESID 211 (V): H 7.831 7.831 8.109 -0.278 RESID 212 (P): HA 5.042 5.042 4.602 0.440 RESID 212 (P): CA 60.929 60.929 62.966 -2.037 RESID 212 (P): CB 25.418 25.418 29.609 -4.191 RESID 213 (K): N 124.972 124.972 118.497 6.475 RESID 213 (K): HA 4.243 4.243 4.366 -0.123 RESID 213 (K): CA 55.431 55.431 58.948 -3.517 RESID 213 (K): CB 30.209 30.209 31.407 -1.198 RESID 213 (K): H 8.568 8.568 7.868 0.700 RESID 214 (N): N 115.132 115.132 116.608 -1.476 RESID 214 (N): HA 4.461 4.461 4.632 -0.171 RESID 214 (N): CA 52.661 52.661 55.310 -2.649 RESID 214 (N): CB 35.061 35.061 38.087 -3.026 RESID 214 (N): H 8.696 8.696 8.433 0.263 RESID 215 (E): N 118.788 118.788 117.127 1.661 RESID 215 (E): HA 3.974 3.974 4.270 -0.296 RESID 215 (E): CA 55.537 55.537 56.847 -1.310 RESID 215 (E): CB 28.048 28.048 30.458 -2.410 RESID 215 (E): H 7.708 7.708 8.115 -0.407 RESID 216 (Y): N 115.941 115.941 118.515 -2.574 RESID 216 (Y): HA 5.075 5.075 5.134 -0.059 RESID 216 (Y): CA 52.336 52.336 55.157 -2.821 RESID 216 (Y): CB 36.207 36.207 38.289 -2.082 RESID 216 (Y): H 7.333 7.333 7.503 -0.170 RESID 217 (P): HA 4.723 4.723 4.727 -0.004 RESID 217 (P): CB 29.600 29.600 32.302 -2.702 RESID 218 (D): N 116.369 116.369 116.476 -0.107 RESID 218 (D): HA 4.806 4.806 4.719 0.087 RESID 218 (D): CB 38.614 38.614 41.035 -2.421 RESID 218 (D): H 8.612 8.612 8.441 0.171 RESID 219 (Y): N 122.283 122.283 121.562 0.721 RESID 219 (Y): HA 4.200 4.200 4.471 -0.271 RESID 219 (Y): CA 55.811 55.811 58.072 -2.260 RESID 219 (Y): CB 37.281 37.281 40.340 -3.059 RESID 219 (Y): H 7.482 7.482 7.760 -0.278 RESID 220 (N): N 126.813 126.813 122.472 4.341 RESID 220 (N): HA 4.665 4.665 4.782 -0.117 RESID 220 (N): CA 48.256 48.256 50.979 -2.723 RESID 220 (N): CB 33.860 33.860 37.287 -3.427 RESID 220 (N): H 8.305 8.305 7.528 0.777 RESID 221 (F): N 124.085 124.085 122.140 1.945 RESID 221 (F): HA 4.009 4.009 4.449 -0.440 RESID 221 (F): CA 59.829 59.829 61.120 -1.291 RESID 221 (F): H 8.037 8.037 8.573 -0.536 RESID 222 (V): N 116.566 116.566 119.537 -2.971 RESID 222 (V): HA 3.094 3.094 3.615 -0.521 RESID 222 (V): CA 65.205 65.205 66.272 -1.067 RESID 222 (V): CB 29.151 29.151 31.152 -2.002 RESID 222 (V): H 8.198 8.198 8.082 0.116 RESID 223 (G): N 102.649 102.649 105.339 -2.690 RESID 223 (G): CA 43.339 43.339 46.367 -3.029 RESID 223 (G): H 7.674 7.674 8.576 -0.902 RESID 224 (R): N 119.227 119.227 120.157 -0.930 RESID 224 (R): HA 4.188 4.188 4.377 -0.189 RESID 224 (R): CA 54.847 54.847 56.605 -1.758 RESID 224 (R): H 6.626 6.626 7.355 -0.729 RESID 225 (I): N 116.401 116.401 119.048 -2.647 RESID 225 (I): HA 3.611 3.611 3.893 -0.282 RESID 225 (I): CA 60.810 60.810 63.340 -2.530 RESID 225 (I): CB 36.034 36.034 38.614 -2.580 RESID 225 (I): H 7.353 7.353 8.322 -0.969 RESID 226 (L): N 113.863 113.863 116.036 -2.173 RESID 226 (L): HA 3.817 3.817 4.256 -0.439 RESID 226 (L): CA 54.884 54.884 55.273 -0.390 RESID 226 (L): CB 38.696 38.696 42.344 -3.648 RESID 226 (L): H 7.466 7.466 7.524 -0.058 RESID 227 (G): N 105.825 105.825 105.537 0.288 RESID 227 (G): CA 41.976 41.976 44.363 -2.387 RESID 227 (G): H 7.998 7.998 7.381 0.617 RESID 228 (P): HA 4.587 4.587 4.492 0.095 RESID 228 (P): CA 60.393 60.393 63.366 -2.973 RESID 228 (P): CB 28.263 28.263 31.715 -3.452 RESID 229 (R): N 122.741 122.741 121.929 0.812 RESID 229 (R): HA 4.157 4.157 3.867 0.290 RESID 229 (R): CA 53.711 53.711 56.643 -2.932 RESID 229 (R): H 11.042 11.042 9.038 2.004 RESID 230 (G): N 105.308 105.308 104.319 0.989 RESID 230 (G): CA 43.870 43.870 45.814 -1.944 RESID 230 (G): H 7.963 7.963 8.047 -0.084 RESID 231 (M): N 115.436 115.436 120.247 -4.811 RESID 231 (M): HA 4.060 4.060 4.104 -0.044 RESID 231 (M): CB 30.186 30.186 32.639 -2.453 RESID 231 (M): H 8.273 8.273 8.416 -0.143 RESID 232 (T): N 120.097 120.097 114.624 5.473 RESID 232 (T): HA 4.064 4.064 4.091 -0.027 RESID 232 (T): CA 64.205 64.205 65.488 -1.283 RESID 232 (T): CB 64.934 64.934 68.641 -3.707 RESID 232 (T): H 8.243 8.243 7.926 0.317 RESID 233 (A): N 128.050 128.050 125.101 2.949 RESID 233 (A): HA 3.983 3.983 4.179 -0.196 RESID 233 (A): CA 53.223 53.223 54.773 -1.550 RESID 233 (A): CB 15.405 15.405 18.654 -3.249 RESID 233 (A): H 7.596 7.596 7.339 0.257 RESID 234 (K): N 116.387 116.387 117.867 -1.480 RESID 234 (K): HA 4.178 4.178 4.085 0.093 RESID 234 (K): H 8.600 8.600 7.778 0.822 RESID 235 (Q): N 120.486 120.486 118.552 1.934 RESID 235 (Q): HA 3.995 3.995 4.137 -0.142 RESID 235 (Q): CA 56.028 56.028 58.074 -2.046 RESID 235 (Q): CB 25.560 25.560 28.567 -3.006 RESID 235 (Q): H 8.021 8.021 7.686 0.335 RESID 236 (L): N 121.862 121.862 121.008 0.854 RESID 236 (L): HA 4.255 4.255 4.053 0.202 RESID 236 (L): CA 55.757 55.757 57.760 -2.003 RESID 236 (L): CB 39.622 39.622 42.149 -2.527 RESID 236 (L): H 7.971 7.971 7.674 0.297 RESID 237 (E): N 122.004 122.004 117.807 4.197 RESID 237 (E): HA 4.174 4.174 4.177 -0.003 RESID 237 (E): CA 57.396 57.396 58.363 -0.967 RESID 237 (E): CB 27.425 27.425 29.418 -1.993 RESID 237 (E): H 8.571 8.571 7.908 0.663 RESID 238 (Q): N 120.043 120.043 116.297 3.746 RESID 238 (Q): HA 4.060 4.060 4.161 -0.101 RESID 238 (Q): CA 56.174 56.174 57.803 -1.629 RESID 238 (Q): CB 25.974 25.974 28.482 -2.507 RESID 238 (Q): H 8.168 8.168 7.605 0.563 RESID 239 (D): N 118.520 118.520 119.461 -0.941 RESID 239 (D): HA 4.489 4.489 4.569 -0.080 RESID 239 (D): CA 54.491 54.491 56.221 -1.730 RESID 239 (D): CB 38.590 38.590 41.206 -2.616 RESID 239 (D): H 8.830 8.830 7.745 1.085 RESID 240 (T): N 105.737 105.737 108.973 -3.236 RESID 240 (T): HA 4.462 4.462 4.480 -0.018 RESID 240 (T): CA 59.548 59.548 61.761 -2.213 RESID 240 (T): CB 70.045 70.045 69.950 0.095 RESID 240 (T): H 7.927 7.927 7.945 -0.018 RESID 241 (G): N 111.220 111.220 110.779 0.441 RESID 241 (G): CA 43.996 43.996 46.071 -2.075 RESID 241 (G): H 8.273 8.273 7.824 0.449 RESID 242 (C): N 117.075 117.075 118.736 -1.661 RESID 242 (C): HA 4.975 4.975 4.781 0.194 RESID 242 (C): CA 55.698 55.698 58.765 -3.067 RESID 242 (C): H 7.609 7.609 7.505 0.104 RESID 243 (K): N 120.980 120.980 122.257 -1.277 RESID 243 (K): HA 4.628 4.628 4.505 0.123 RESID 243 (K): CA 52.337 52.337 55.184 -2.846 RESID 243 (K): CB 32.166 32.166 33.171 -1.005 RESID 243 (K): H 8.800 8.800 8.990 -0.190 RESID 244 (I): N 124.101 124.101 127.320 -3.219 RESID 244 (I): HA 4.893 4.893 4.486 0.407 RESID 244 (I): CB 37.021 37.021 39.532 -2.511 RESID 244 (I): H 9.368 9.368 8.354 1.014 RESID 245 (M): N 124.778 124.778 126.415 -1.637 RESID 245 (M): HA 4.895 4.895 4.746 0.149 RESID 245 (M): CA 56.592 56.592 54.971 1.621 RESID 245 (M): H 8.938 8.938 8.640 0.298 RESID 246 (V): N 128.323 128.323 121.472 6.851 RESID 246 (V): HA 4.519 4.519 4.892 -0.373 RESID 246 (V): CA 60.826 60.826 60.985 -0.159 RESID 246 (V): CB 27.942 27.942 34.704 -6.762 RESID 246 (V): H 10.519 10.519 8.344 2.175 RESID 247 (R): N 131.251 131.251 122.429 8.822 RESID 247 (R): HA 4.564 4.564 4.642 -0.078 RESID 247 (R): CA 50.885 50.885 54.517 -3.631 RESID 247 (R): H 8.823 8.823 8.378 0.445 RESID 248 (G): CA 40.579 40.579 44.865 -4.286 RESID 248 (G): H 9.651 9.651 8.179 1.472 RESID 249 (K): N 121.902 121.902 123.418 -1.516 RESID 249 (K): HA 4.175 4.175 4.165 0.010 RESID 249 (K): CA 56.147 56.147 57.925 -1.778 RESID 249 (K): CB 30.081 30.081 32.497 -2.416 RESID 249 (K): H 9.021 9.021 8.090 0.931 RESID 250 (G): CA 42.573 42.573 45.421 -2.848 RESID 250 (G): H 9.642 9.642 8.961 0.681 RESID 251 (S): N 114.341 114.341 115.756 -1.415 RESID 251 (S): HA 4.010 4.010 4.564 -0.554 RESID 251 (S): CA 57.346 57.346 58.591 -1.245 RESID 251 (S): CB 60.867 60.867 63.391 -2.524 RESID 251 (S): H 8.394 8.394 7.991 0.403 RESID 252 (M): N 120.894 120.894 115.553 5.341 RESID 252 (M): HA 4.912 4.912 4.723 0.189 RESID 252 (M): CA 52.648 52.648 55.224 -2.576 RESID 252 (M): CB 31.516 31.516 32.996 -1.480 RESID 252 (M): H 8.069 8.069 7.688 0.381 RESID 253 (R): N 123.655 123.655 120.838 2.817 RESID 253 (R): HA 4.161 4.161 4.245 -0.084 RESID 253 (R): CA 55.130 55.130 57.767 -2.637 RESID 253 (R): CB 27.905 27.905 28.758 -0.853 RESID 253 (R): H 8.603 8.603 8.016 0.587 RESID 254 (D): N 118.471 118.471 118.776 -0.305 RESID 254 (D): CB 38.398 38.398 42.199 -3.801 RESID 254 (D): H 8.131 8.131 7.642 0.489 RESID 255 (K): N 124.590 124.590 119.341 5.249 RESID 255 (K): HA 4.215 4.215 4.518 -0.303 RESID 255 (K): CA 55.313 55.313 55.745 -0.432 RESID 255 (K): CB 29.873 29.873 33.404 -3.531 RESID 255 (K): H 8.484 8.484 7.559 0.925 RESID 256 (S): N 116.799 116.799 116.417 0.382 RESID 256 (S): HA 4.335 4.335 4.230 0.105 RESID 256 (S): CA 57.958 57.958 60.775 -2.817 RESID 256 (S): CB 60.238 60.238 62.997 -2.759 RESID 256 (S): H 8.425 8.425 8.307 0.118 RESID 257 (K): N 123.862 123.862 118.178 5.684 RESID 257 (K): HA 4.135 4.135 4.525 -0.390 RESID 257 (K): CA 55.503 55.503 55.567 -0.064 RESID 257 (K): CB 30.002 30.002 32.884 -2.882 RESID 257 (K): H 7.896 7.896 7.869 0.027 RESID 258 (E): N 121.213 121.213 121.730 -0.517 RESID 258 (E): HA 4.039 4.039 4.312 -0.273 RESID 258 (E): CB 27.541 27.541 30.427 -2.886 RESID 258 (E): H 8.088 8.088 7.745 0.343 RESID 259 (S): N 113.805 113.805 117.710 -3.905 RESID 259 (S): HA 4.180 4.180 4.666 -0.486 RESID 259 (S): CA 57.840 57.840 57.487 0.353 RESID 259 (S): CB 60.505 60.505 65.151 -4.646 RESID 259 (S): H 8.088 8.088 8.166 -0.078 RESID 260 (A): N 122.760 122.760 124.719 -1.959 RESID 260 (A): HA 4.139 4.139 4.487 -0.348 RESID 260 (A): CA 50.798 50.798 52.218 -1.420 RESID 260 (A): CB 15.881 15.881 19.789 -3.908 RESID 260 (A): H 7.727 7.727 8.476 -0.749 RESID 263 (G): N 112.290 112.290 106.299 5.991 RESID 263 (G): CA 42.713 42.713 45.028 -2.315 RESID 263 (G): H 8.937 8.937 7.706 1.231 RESID 264 (K): N 120.287 120.287 119.292 0.995 RESID 264 (K): HA 4.361 4.361 4.438 -0.077 RESID 264 (K): CA 52.901 52.901 56.550 -3.649 RESID 264 (K): H 7.859 7.859 8.259 -0.400 RESID 265 (A): N 125.635 125.635 123.062 2.573 RESID 265 (A): HA 4.207 4.207 4.543 -0.336 RESID 265 (A): CA 50.709 50.709 51.360 -0.651 RESID 265 (A): CB 15.840 15.840 20.984 -5.144 RESID 265 (A): H 8.433 8.433 8.195 0.238 RESID 266 (N): N 115.845 115.845 116.579 -0.734 RESID 266 (N): HA 4.576 4.576 4.398 0.178 RESID 266 (N): CA 52.589 52.589 53.501 -0.912 RESID 266 (N): CB 35.424 35.424 37.642 -2.218 RESID 266 (N): H 8.666 8.666 8.307 0.359 RESID 267 (W): N 120.265 120.265 116.383 3.882 RESID 267 (W): HA 4.581 4.581 4.811 -0.230 RESID 267 (W): CA 54.477 54.477 55.690 -1.213 RESID 267 (W): CB 25.853 25.853 29.563 -3.710 RESID 267 (W): H 8.107 8.107 7.010 1.097 RESID 268 (E): N 117.073 117.073 120.212 -3.139 RESID 268 (E): HA 4.100 4.100 4.372 -0.272 RESID 268 (E): H 8.122 8.122 8.495 -0.373 RESID 269 (H): N 117.078 117.078 114.255 2.823 RESID 269 (H): HA 4.615 4.615 4.809 -0.194 RESID 269 (H): CA 54.621 54.621 54.216 0.405 RESID 269 (H): CB 28.133 28.133 28.724 -0.591 RESID 269 (H): H 8.123 8.123 8.019 0.104 RESID 270 (L): N 119.587 119.587 121.169 -1.582 RESID 270 (L): HA 4.078 4.078 4.115 -0.037 RESID 270 (L): CA 53.396 53.396 54.909 -1.513 RESID 270 (L): H 7.414 7.414 7.983 -0.569 RESID 271 (E): N 116.068 116.068 115.985 0.083 RESID 271 (E): HA 4.426 4.426 4.151 0.275 RESID 271 (E): CA 53.353 53.353 56.487 -3.134 RESID 271 (E): CB 27.355 27.355 29.103 -1.748 RESID 271 (E): H 7.823 7.823 8.362 -0.539 RESID 272 (D): N 121.904 121.904 121.407 0.497 RESID 272 (D): HA 4.954 4.954 4.672 0.282 RESID 272 (D): CA 49.338 49.338 54.889 -5.551 RESID 272 (D): CB 40.693 40.693 41.932 -1.239 RESID 272 (D): H 8.203 8.203 7.425 0.778 RESID 273 (D): N 121.414 121.414 120.181 1.233 RESID 273 (D): HA 4.834 4.834 4.670 0.164 RESID 273 (D): CA 52.365 52.365 54.823 -2.458 RESID 273 (D): CB 39.709 39.709 42.127 -2.418 RESID 273 (D): H 8.676 8.676 8.660 0.016 RESID 274 (L): N 122.979 122.979 119.573 3.406 RESID 274 (L): HA 4.630 4.630 4.504 0.126 RESID 274 (L): CA 54.081 54.081 55.768 -1.687 RESID 274 (L): CB 39.565 39.565 40.675 -1.110 RESID 274 (L): H 8.482 8.482 8.452 0.030 RESID 275 (H): N 123.752 123.752 120.218 3.534 RESID 275 (H): HA 5.149 5.149 4.735 0.414 RESID 275 (H): CA 52.690 52.690 54.123 -1.433 RESID 275 (H): CB 28.687 28.687 32.909 -4.222 RESID 275 (H): H 9.203 9.203 8.891 0.312 RESID 276 (V): N 118.465 118.465 119.351 -0.886 RESID 276 (V): HA 4.609 4.609 4.606 0.003 RESID 276 (V): CA 57.835 57.835 61.185 -3.350 RESID 276 (V): H 9.069 9.069 8.840 0.229 RESID 277 (L): N 127.820 127.820 125.620 2.200 RESID 277 (L): HA 5.139 5.139 5.614 -0.475 RESID 277 (L): CB 42.009 42.009 47.138 -5.129 RESID 277 (L): H 9.537 9.537 9.093 0.444 RESID 278 (V): N 124.227 124.227 123.132 1.095 RESID 278 (V): HA 4.855 4.855 4.913 -0.058 RESID 278 (V): CA 58.076 58.076 61.261 -3.185 RESID 278 (V): H 8.849 8.849 8.641 0.208 RESID 279 (Q): N 126.897 126.897 127.894 -0.997 RESID 279 (Q): HA 5.404 5.404 5.345 0.059 RESID 279 (Q): CA 51.082 51.082 54.214 -3.132 RESID 279 (Q): CB 30.449 30.449 32.459 -2.010 RESID 279 (Q): H 8.982 8.982 8.720 0.262 RESID 280 (C): N 125.882 125.882 121.916 3.966 RESID 280 (C): HA 4.689 4.689 4.812 -0.123 RESID 280 (C): CB 28.581 28.581 30.339 -1.758 RESID 280 (C): H 8.965 8.965 9.032 -0.067 RESID 281 (E): N 128.541 128.541 122.527 6.014 RESID 281 (E): HA 5.693 5.693 5.144 0.549 RESID 281 (E): CA 51.662 51.662 55.043 -3.381 RESID 281 (E): CB 29.476 29.476 32.897 -3.421 RESID 281 (E): H 8.419 8.419 8.668 -0.249 RESID 282 (D): N 124.692 124.692 122.382 2.310 RESID 282 (D): HA 4.723 4.723 4.895 -0.172 RESID 282 (D): CB 40.341 40.341 44.865 -4.524 RESID 282 (D): H 8.868 8.868 8.198 0.670 RESID 283 (T): N 112.725 112.725 112.807 -0.082 RESID 283 (T): HA 4.723 4.723 4.643 0.080 RESID 283 (T): CB 67.165 67.165 69.581 -2.416 RESID 283 (T): H 10.519 10.519 8.264 2.255 RESID 284 (E): N 122.988 122.988 121.075 1.913 RESID 284 (E): HA 3.999 3.999 3.909 0.090 RESID 284 (E): CA 57.597 57.597 59.283 -1.686 RESID 284 (E): CB 27.567 27.567 29.242 -1.675 RESID 284 (E): H 9.108 9.108 8.975 0.133 RESID 285 (N): N 113.320 113.320 112.819 0.501 RESID 285 (N): HA 4.562 4.562 4.807 -0.245 RESID 285 (N): CA 51.484 51.484 53.788 -2.304 RESID 285 (N): CB 34.389 34.389 38.670 -4.281 RESID 285 (N): H 8.281 8.281 8.268 0.013 RESID 286 (R): N 118.847 118.847 117.642 1.205 RESID 286 (R): HA 4.393 4.393 4.564 -0.171 RESID 286 (R): CA 54.707 54.707 56.547 -1.840 RESID 286 (R): H 7.847 7.847 7.807 0.040 RESID 287 (V): N 118.440 118.440 121.275 -2.835 RESID 287 (V): HA 3.697 3.697 3.670 0.027 RESID 287 (V): CA 63.027 63.027 65.168 -2.141 RESID 287 (V): CB 28.764 28.764 31.956 -3.192 RESID 287 (V): H 8.353 8.353 8.160 0.193 RESID 288 (H): N 119.101 119.101 118.364 0.737 RESID 288 (H): HA 4.285 4.285 4.348 -0.063 RESID 288 (H): CA 56.820 56.820 59.379 -2.559 RESID 288 (H): CB 25.934 25.934 29.430 -3.497 RESID 288 (H): H 8.090 8.090 8.101 -0.011 RESID 289 (I): N 121.103 121.103 120.325 0.778 RESID 289 (I): HA 3.738 3.738 3.750 -0.012 RESID 289 (I): CA 61.959 61.959 65.189 -3.230 RESID 289 (I): CB 35.986 35.986 37.772 -1.786 RESID 289 (I): H 7.320 7.320 7.918 -0.598 RESID 290 (K): N 120.504 120.504 118.943 1.561 RESID 290 (K): HA 4.010 4.010 4.146 -0.136 RESID 290 (K): CA 57.206 57.206 58.795 -1.589 RESID 290 (K): CB 31.015 31.015 31.969 -0.954 RESID 290 (K): H 7.804 7.804 7.587 0.217 RESID 291 (L): N 119.933 119.933 121.917 -1.984 RESID 291 (L): HA 4.102 4.102 4.219 -0.117 RESID 291 (L): CA 55.616 55.616 57.672 -2.056 RESID 291 (L): CB 39.739 39.739 41.190 -1.451 RESID 291 (L): H 8.192 8.192 7.639 0.553 RESID 292 (Q): N 116.950 116.950 117.798 -0.848 RESID 292 (Q): HA 3.929 3.929 4.065 -0.136 RESID 292 (Q): CA 56.535 56.535 58.609 -2.074 RESID 292 (Q): CB 25.256 25.256 28.320 -3.064 RESID 292 (Q): H 8.014 8.014 8.332 -0.318 RESID 293 (A): N 120.597 120.597 121.302 -0.705 RESID 293 (A): HA 4.232 4.232 4.299 -0.067 RESID 293 (A): CA 52.279 52.279 54.485 -2.206 RESID 293 (A): CB 15.245 15.245 18.498 -3.253 RESID 293 (A): H 7.565 7.565 7.638 -0.073 RESID 294 (A): N 121.033 121.033 121.757 -0.724 RESID 294 (A): HA 4.073 4.073 4.067 0.006 RESID 294 (A): CA 53.013 53.013 54.953 -1.940 RESID 294 (A): CB 17.471 17.471 18.925 -1.454 RESID 294 (A): H 7.873 7.873 7.736 0.137 RESID 295 (L): N 118.354 118.354 115.099 3.255 RESID 295 (L): HA 3.811 3.811 4.172 -0.361 RESID 295 (L): CA 55.744 55.744 57.290 -1.546 RESID 295 (L): CB 38.901 38.901 41.016 -2.115 RESID 295 (L): H 8.913 8.913 7.960 0.953 RESID 296 (E): N 116.959 116.959 118.686 -1.727 RESID 296 (E): HA 3.962 3.962 4.057 -0.095 RESID 296 (E): CA 56.782 56.782 59.091 -2.309 RESID 296 (E): CB 26.745 26.745 29.194 -2.449 RESID 296 (E): H 7.982 7.982 7.712 0.270 RESID 297 (Q): N 116.810 116.810 117.970 -1.160 RESID 297 (Q): HA 4.073 4.073 4.185 -0.112 RESID 297 (Q): CA 56.281 56.281 57.952 -1.671 RESID 297 (Q): H 7.362 7.362 7.770 -0.408 RESID 298 (V): N 119.803 119.803 116.395 3.408 RESID 298 (V): HA 3.473 3.473 3.890 -0.417 RESID 298 (V): CA 64.317 64.317 65.683 -1.366 RESID 298 (V): CB 28.926 28.926 31.104 -2.178 RESID 298 (V): H 8.416 8.416 7.455 0.961 RESID 299 (K): N 117.554 117.554 118.663 -1.109 RESID 299 (K): HA 3.733 3.733 4.129 -0.396 RESID 299 (K): CA 58.077 58.077 58.598 -0.521 RESID 299 (K): CB 29.544 29.544 32.099 -2.555 RESID 299 (K): H 8.618 8.618 7.500 1.118 RESID 300 (K): N 116.590 116.590 117.379 -0.789 RESID 300 (K): HA 4.040 4.040 4.216 -0.176 RESID 300 (K): CA 56.469 56.469 58.018 -1.549 RESID 300 (K): CB 29.910 29.910 32.605 -2.695 RESID 300 (K): H 7.196 7.196 7.623 -0.427 RESID 301 (L): N 117.551 117.551 119.265 -1.714 RESID 301 (L): HA 4.257 4.257 4.338 -0.081 RESID 301 (L): CA 53.245 53.245 55.416 -2.171 RESID 301 (L): CB 39.570 39.570 42.633 -3.063 RESID 301 (L): H 7.470 7.470 7.587 -0.117 RESID 302 (L): N 116.885 116.885 117.771 -0.886 RESID 302 (L): HA 4.376 4.376 4.477 -0.101 RESID 302 (L): CA 52.181 52.181 55.633 -3.452 RESID 302 (L): H 7.316 7.316 7.382 -0.066 RESID 303 (I): N 117.289 117.289 119.801 -2.512 RESID 303 (I): HA 4.313 4.313 4.173 0.140 RESID 303 (I): CA 55.028 55.028 58.434 -3.406 RESID 303 (I): CB 36.552 36.552 38.747 -2.195 RESID 303 (I): H 6.791 6.791 7.358 -0.567 RESID 304 (P): HA 3.586 3.586 4.387 -0.801 RESID 304 (P): CA 60.079 60.079 62.474 -2.395 RESID 304 (P): CB 28.980 28.980 32.587 -3.607 RESID 305 (A): N 126.481 126.481 121.101 5.380 RESID 305 (A): HA 4.576 4.576 4.751 -0.175 RESID 305 (A): CA 47.390 47.390 49.767 -2.377 RESID 305 (A): CB 15.595 15.595 19.305 -3.709 RESID 305 (A): H 7.742 7.742 8.323 -0.581 RESID 306 (P): HA 4.364 4.364 4.595 -0.231 RESID 306 (P): CA 60.735 60.735 62.284 -1.549 RESID 306 (P): CB 29.180 29.180 32.260 -3.080 RESID 307 (E): N 124.401 124.401 119.996 4.405 RESID 307 (E): HA 4.052 4.052 4.068 -0.016 RESID 307 (E): CA 55.918 55.918 57.550 -1.633 RESID 307 (E): CB 26.963 26.963 29.280 -2.317 RESID 307 (E): H 8.797 8.797 8.508 0.289 RESID 308 (G): N 112.042 112.042 111.801 0.241 RESID 308 (G): CA 42.933 42.933 45.930 -2.997 RESID 308 (G): H 8.135 8.135 9.002 -0.867 RESID 309 (T): N 108.826 108.826 109.317 -0.491 RESID 309 (T): CB 67.931 67.931 70.357 -2.426 RESID 309 (T): H 7.881 7.881 7.515 0.366 RESID 310 (D): N 123.569 123.569 122.747 0.822 RESID 310 (D): HA 4.441 4.441 4.820 -0.379 RESID 310 (D): CB 38.174 38.174 40.778 -2.604 RESID 310 (D): H 8.454 8.454 8.218 0.236 RESID 311 (E): N 126.501 126.501 122.863 3.638 RESID 311 (E): HA 4.140 4.140 4.161 -0.021 RESID 311 (E): CA 55.684 55.684 58.429 -2.745 RESID 311 (E): CB 27.055 27.055 28.933 -1.878 RESID 311 (E): H 8.288 8.288 8.887 -0.599 RESID 312 (L): N 119.889 119.889 120.910 -1.021 RESID 312 (L): HA 4.142 4.142 4.122 0.020 RESID 312 (L): CA 55.352 55.352 57.213 -1.861 RESID 312 (L): CB 38.195 38.195 41.660 -3.466 RESID 312 (L): H 8.069 8.069 7.573 0.496 RESID 313 (K): N 122.866 122.866 117.092 5.774 RESID 313 (K): HA 4.306 4.306 4.297 0.009 RESID 313 (K): CA 56.044 56.044 58.197 -2.152 RESID 313 (K): H 7.651 7.651 8.324 -0.673 RESID 314 (R): N 118.632 118.632 120.992 -2.360 RESID 314 (R): HA 3.682 3.682 4.110 -0.428 RESID 314 (R): CA 58.003 58.003 59.218 -1.215 RESID 314 (R): CB 27.229 27.229 30.347 -3.118 RESID 314 (R): H 7.833 7.833 7.729 0.104 RESID 315 (K): N 117.264 117.264 118.104 -0.840 RESID 315 (K): HA 3.978 3.978 4.170 -0.192 RESID 315 (K): CB 29.905 29.905 31.945 -2.041 RESID 315 (K): H 7.876 7.876 8.203 -0.327 RESID 316 (Q): N 120.021 120.021 119.445 0.576 RESID 316 (Q): HA 3.968 3.968 4.188 -0.220 RESID 316 (Q): CA 56.546 56.546 58.489 -1.942 RESID 316 (Q): H 8.238 8.238 7.641 0.597 RESID 317 (L): N 116.959 116.959 119.986 -3.027 RESID 317 (L): HA 3.764 3.764 4.111 -0.347 RESID 317 (L): CA 54.973 54.973 56.971 -1.998 RESID 317 (L): H 8.283 8.283 7.957 0.326 RESID 318 (M): N 123.694 123.694 119.289 4.405 RESID 318 (M): HA 3.978 3.978 4.110 -0.132 RESID 318 (M): CB 30.412 30.412 32.444 -2.032 RESID 318 (M): H 8.317 8.317 7.561 0.756 RESID 319 (E): N 120.068 120.068 119.901 0.167 RESID 319 (E): HA 3.782 3.782 4.019 -0.237 RESID 319 (E): CA 57.181 57.181 58.941 -1.760 RESID 319 (E): CB 26.155 26.155 29.781 -3.626 RESID 319 (E): H 8.502 8.502 7.621 0.881 RESID 320 (L): N 118.718 118.718 120.252 -1.534 RESID 320 (L): HA 3.805 3.805 4.068 -0.263 RESID 320 (L): CA 54.995 54.995 57.830 -2.835 RESID 320 (L): CB 40.486 40.486 41.969 -1.483 RESID 320 (L): H 8.579 8.579 8.075 0.504 RESID 321 (A): N 119.375 119.375 119.571 -0.196 RESID 321 (A): HA 4.134 4.134 4.645 -0.511 RESID 321 (A): CA 51.017 51.017 53.981 -2.964 RESID 321 (A): CB 14.921 14.921 18.461 -3.540 RESID 321 (A): H 6.929 6.929 7.560 -0.631 RESID 322 (I): N 120.169 120.169 118.503 1.666 RESID 322 (I): HA 3.640 3.640 3.854 -0.214 RESID 322 (I): CA 62.712 62.712 62.262 0.450 RESID 322 (I): CB 35.126 35.126 37.224 -2.099 RESID 322 (I): H 7.952 7.952 7.276 0.676 RESID 323 (I): N 121.418 121.418 120.404 1.014 RESID 323 (I): HA 3.723 3.723 3.773 -0.050 RESID 323 (I): CA 62.690 62.690 64.435 -1.745 RESID 323 (I): CB 35.749 35.749 38.285 -2.536 RESID 323 (I): H 8.109 8.109 7.884 0.225 RESID 324 (N): N 116.480 116.480 117.582 -1.102 RESID 324 (N): HA 4.727 4.727 4.759 -0.032 RESID 324 (N): CB 36.180 36.180 38.618 -2.438 RESID 324 (N): H 8.458 8.458 7.938 0.520 RESID 325 (G): N 109.407 109.407 107.461 1.946 RESID 325 (G): CA 44.010 44.010 45.887 -1.877 RESID 325 (G): H 7.910 7.910 7.815 0.095 RESID 326 (T): N 110.674 110.674 115.352 -4.678 RESID 326 (T): HA 4.574 4.574 4.381 0.193 RESID 326 (T): CA 57.906 57.906 60.490 -2.584 RESID 326 (T): H 8.757 8.757 8.397 0.360 RESID 327 (Y): N 122.917 122.917 121.458 1.459 RESID 327 (Y): HA 4.263 4.263 4.343 -0.080 RESID 327 (Y): CA 56.562 56.562 57.426 -0.864 RESID 327 (Y): CB 36.024 36.024 38.499 -2.475 RESID 327 (Y): H 7.366 7.366 7.845 -0.479 RESID 328 (R): N 130.680 130.680 123.646 7.034 RESID 328 (R): HA 4.586 4.586 4.475 0.111 RESID 328 (R): CA 49.939 49.939 53.489 -3.550 RESID 328 (R): CB 28.483 28.483 30.494 -2.011 RESID 328 (R): H 9.161 9.161 8.791 0.370 RESID 329 (P): HA 4.229 4.229 4.647 -0.418 RESID 329 (P): CA 60.011 60.011 62.899 -2.888 RESID 329 (P): CB 29.053 29.053 30.820 -1.767 RESID 330 (M): N 122.104 122.104 122.692 -0.588 RESID 330 (M): HA 4.407 4.407 4.459 -0.052 RESID 330 (M): CA 52.812 52.812 55.534 -2.722 RESID 330 (M): CB 30.785 30.785 30.924 -0.139 RESID 330 (M): H 8.246 8.246 8.130 0.116 RESID 331 (K): N 122.697 122.697 119.458 3.239 RESID 331 (K): HA 4.313 4.313 4.221 0.092 RESID 331 (K): CA 53.539 53.539 56.496 -2.957 RESID 331 (K): CB 30.620 30.620 32.138 -1.518 RESID 331 (K): H 8.243 8.243 8.042 0.201 RESID 332 (S): N 118.967 118.967 113.824 5.143 RESID 332 (S): HA 4.728 4.728 4.227 0.501 RESID 332 (S): CB 60.800 60.800 62.660 -1.860 RESID 332 (S): H 8.342 8.342 8.005 0.337 RESID 333 (P): HA 4.436 4.436 4.607 -0.171 RESID 333 (P): CA 60.532 60.532 62.619 -2.087 RESID 333 (P): CB 29.365 29.365 32.445 -3.080 RESID 334 (N): N 119.781 119.781 118.156 1.625 RESID 334 (N): HA 4.942 4.942 4.856 0.086 RESID 334 (N): CA 48.632 48.632 52.331 -3.699 RESID 334 (N): CB 36.141 36.141 38.825 -2.684 RESID 334 (N): H 8.350 8.350 8.854 -0.504 RESID 335 (P): HA 4.397 4.397 4.965 -0.568 RESID 335 (P): CA 60.840 60.840 62.895 -2.055 N HA C CA CB H RESID 197 (E): 1.751 0.056 ----- -2.331 -2.933 -0.046 RESID 198 (P): ----- 0.037 ----- -1.610 -2.304 ----- RESID 199 (A): -0.927 0.160 ----- -1.625 -1.366 -0.331 RESID 200 (G): 3.516 ----- ----- -3.692 ----- -0.282 RESID 201 (D): 0.852 -0.191 ----- -1.248 -3.384 0.796 RESID 202 (M): -1.141 -0.331 ----- -0.582 -1.990 0.179 RESID 203 (I): 1.115 -0.082 ----- -1.869 -1.875 -0.165 RESID 204 (S): -1.645 0.173 ----- -3.446 -3.126 -0.239 RESID 205 (I): -0.678 -0.079 ----- -2.984 ----- 0.128 RESID 206 (T): -0.515 0.253 ----- -2.523 -1.386 -0.020 RESID 207 (E): 0.964 -0.110 ----- -1.781 -1.660 0.523 RESID 208 (K): -1.326 -0.007 ----- -2.605 -0.986 -0.044 RESID 209 (I): -2.527 -0.045 ----- -3.785 -2.439 -0.153 RESID 210 (Y): -1.175 -0.069 ----- -1.328 -3.703 0.249 RESID 211 (V): -1.737 -0.075 ----- -3.058 -1.738 -0.278 RESID 212 (P): ----- 0.440 ----- -2.037 -4.191 ----- RESID 213 (K): 6.475 -0.123 ----- -3.517 -1.198 0.700 RESID 214 (N): -1.476 -0.171 ----- -2.649 -3.026 0.263 RESID 215 (E): 1.661 -0.296 ----- -1.310 -2.410 -0.407 RESID 216 (Y): -2.574 -0.059 ----- -2.821 -2.082 -0.170 RESID 217 (P): ----- -0.004 ----- ----- -2.702 ----- RESID 218 (D): -0.107 0.087 ----- ----- -2.421 0.171 RESID 219 (Y): 0.721 -0.271 ----- -2.260 -3.059 -0.278 RESID 220 (N): 4.341 -0.117 ----- -2.723 -3.427 0.777 RESID 221 (F): 1.945 -0.440 ----- -1.291 ----- -0.536 RESID 222 (V): -2.971 -0.521 ----- -1.067 -2.002 0.116 RESID 223 (G): -2.690 ----- ----- -3.029 ----- -0.902 RESID 224 (R): -0.930 -0.189 ----- -1.758 ----- -0.729 RESID 225 (I): -2.647 -0.282 ----- -2.530 -2.580 -0.969 RESID 226 (L): -2.173 -0.439 ----- -0.390 -3.648 -0.058 RESID 227 (G): 0.288 ----- ----- -2.387 ----- 0.617 RESID 228 (P): ----- 0.095 ----- -2.973 -3.452 ----- RESID 229 (R): 0.812 0.290 ----- -2.932 ----- 2.004 RESID 230 (G): 0.989 ----- ----- -1.944 ----- -0.084 RESID 231 (M): -4.811 -0.044 ----- ----- -2.453 -0.143 RESID 232 (T): 5.473 -0.027 ----- -1.283 -3.707 0.317 RESID 233 (A): 2.949 -0.196 ----- -1.550 -3.249 0.257 RESID 234 (K): -1.480 0.093 ----- ----- ----- 0.822 RESID 235 (Q): 1.934 -0.142 ----- -2.046 -3.006 0.335 RESID 236 (L): 0.854 0.202 ----- -2.003 -2.527 0.297 RESID 237 (E): 4.197 -0.003 ----- -0.967 -1.993 0.663 RESID 238 (Q): 3.746 -0.101 ----- -1.629 -2.507 0.563 RESID 239 (D): -0.941 -0.080 ----- -1.730 -2.616 1.085 RESID 240 (T): -3.236 -0.018 ----- -2.213 0.095 -0.018 RESID 241 (G): 0.441 ----- ----- -2.075 ----- 0.449 RESID 242 (C): -1.661 0.194 ----- -3.067 ----- 0.104 RESID 243 (K): -1.277 0.123 ----- -2.846 -1.005 -0.190 RESID 244 (I): -3.219 0.407 ----- ----- -2.511 1.014 RESID 245 (M): -1.637 0.149 ----- 1.621 ----- 0.298 RESID 246 (V): 6.851 -0.373 ----- -0.159 -6.762 2.175 RESID 247 (R): 8.822 -0.078 ----- -3.631 ----- 0.445 RESID 248 (G): ----- ----- ----- -4.286 ----- 1.472 RESID 249 (K): -1.516 0.010 ----- -1.778 -2.416 0.931 RESID 250 (G): ----- ----- ----- -2.848 ----- 0.681 RESID 251 (S): -1.415 -0.554 ----- -1.245 -2.524 0.403 RESID 252 (M): 5.341 0.189 ----- -2.576 -1.480 0.381 RESID 253 (R): 2.817 -0.084 ----- -2.637 -0.853 0.587 RESID 254 (D): -0.305 ----- ----- ----- -3.801 0.489 RESID 255 (K): 5.249 -0.303 ----- -0.432 -3.531 0.925 RESID 256 (S): 0.382 0.105 ----- -2.817 -2.759 0.118 RESID 257 (K): 5.684 -0.390 ----- -0.064 -2.882 0.027 RESID 258 (E): -0.517 -0.273 ----- ----- -2.886 0.343 RESID 259 (S): -3.905 -0.486 ----- 0.353 -4.646 -0.078 RESID 260 (A): -1.959 -0.348 ----- -1.420 -3.908 -0.749 RESID 263 (G): 5.991 ----- ----- -2.315 ----- 1.231 RESID 264 (K): 0.995 -0.077 ----- -3.649 ----- -0.400 RESID 265 (A): 2.573 -0.336 ----- -0.651 -5.144 0.238 RESID 266 (N): -0.734 0.178 ----- -0.912 -2.218 0.359 RESID 267 (W): 3.882 -0.230 ----- -1.213 -3.710 1.097 RESID 268 (E): -3.139 -0.272 ----- ----- ----- -0.373 RESID 269 (H): 2.823 -0.194 ----- 0.405 -0.591 0.104 RESID 270 (L): -1.582 -0.037 ----- -1.513 ----- -0.569 RESID 271 (E): 0.083 0.275 ----- -3.134 -1.748 -0.539 RESID 272 (D): 0.497 0.282 ----- -5.551 -1.239 0.778 RESID 273 (D): 1.233 0.164 ----- -2.458 -2.418 0.016 RESID 274 (L): 3.406 0.126 ----- -1.687 -1.110 0.030 RESID 275 (H): 3.534 0.414 ----- -1.433 -4.222 0.312 RESID 276 (V): -0.886 0.003 ----- -3.350 ----- 0.229 RESID 277 (L): 2.200 -0.475 ----- ----- -5.129 0.444 RESID 278 (V): 1.095 -0.058 ----- -3.185 ----- 0.208 RESID 279 (Q): -0.997 0.059 ----- -3.132 -2.010 0.262 RESID 280 (C): 3.966 -0.123 ----- ----- -1.758 -0.067 RESID 281 (E): 6.014 0.549 ----- -3.381 -3.421 -0.249 RESID 282 (D): 2.310 -0.172 ----- ----- -4.524 0.670 RESID 283 (T): -0.082 0.080 ----- ----- -2.416 2.255 RESID 284 (E): 1.913 0.090 ----- -1.686 -1.675 0.133 RESID 285 (N): 0.501 -0.245 ----- -2.304 -4.281 0.013 RESID 286 (R): 1.205 -0.171 ----- -1.840 ----- 0.040 RESID 287 (V): -2.835 0.027 ----- -2.141 -3.192 0.193 RESID 288 (H): 0.737 -0.063 ----- -2.559 -3.497 -0.011 RESID 289 (I): 0.778 -0.012 ----- -3.230 -1.786 -0.598 RESID 290 (K): 1.561 -0.136 ----- -1.589 -0.954 0.217 RESID 291 (L): -1.984 -0.117 ----- -2.056 -1.451 0.553 RESID 292 (Q): -0.848 -0.136 ----- -2.074 -3.064 -0.318 RESID 293 (A): -0.705 -0.067 ----- -2.206 -3.253 -0.073 RESID 294 (A): -0.724 0.006 ----- -1.940 -1.454 0.137 RESID 295 (L): 3.255 -0.361 ----- -1.546 -2.115 0.953 RESID 296 (E): -1.727 -0.095 ----- -2.309 -2.449 0.270 RESID 297 (Q): -1.160 -0.112 ----- -1.671 ----- -0.408 RESID 298 (V): 3.408 -0.417 ----- -1.366 -2.178 0.961 RESID 299 (K): -1.109 -0.396 ----- -0.521 -2.555 1.118 RESID 300 (K): -0.789 -0.176 ----- -1.549 -2.695 -0.427 RESID 301 (L): -1.714 -0.081 ----- -2.171 -3.063 -0.117 RESID 302 (L): -0.886 -0.101 ----- -3.452 ----- -0.066 RESID 303 (I): -2.512 0.140 ----- -3.406 -2.195 -0.567 RESID 304 (P): ----- -0.801 ----- -2.395 -3.607 ----- RESID 305 (A): 5.380 -0.175 ----- -2.377 -3.709 -0.581 RESID 306 (P): ----- -0.231 ----- -1.549 -3.080 ----- RESID 307 (E): 4.405 -0.016 ----- -1.633 -2.317 0.289 RESID 308 (G): 0.241 ----- ----- -2.997 ----- -0.867 RESID 309 (T): -0.491 ----- ----- ----- -2.426 0.366 RESID 310 (D): 0.822 -0.379 ----- ----- -2.604 0.236 RESID 311 (E): 3.638 -0.021 ----- -2.745 -1.878 -0.599 RESID 312 (L): -1.021 0.020 ----- -1.861 -3.466 0.496 RESID 313 (K): 5.774 0.009 ----- -2.152 ----- -0.673 RESID 314 (R): -2.360 -0.428 ----- -1.215 -3.118 0.104 RESID 315 (K): -0.840 -0.192 ----- ----- -2.041 -0.327 RESID 316 (Q): 0.576 -0.220 ----- -1.942 ----- 0.597 RESID 317 (L): -3.027 -0.347 ----- -1.998 ----- 0.326 RESID 318 (M): 4.405 -0.132 ----- ----- -2.032 0.756 RESID 319 (E): 0.167 -0.237 ----- -1.760 -3.626 0.881 RESID 320 (L): -1.534 -0.263 ----- -2.835 -1.483 0.504 RESID 321 (A): -0.196 -0.511 ----- -2.964 -3.540 -0.631 RESID 322 (I): 1.666 -0.214 ----- 0.450 -2.099 0.676 RESID 323 (I): 1.014 -0.050 ----- -1.745 -2.536 0.225 RESID 324 (N): -1.102 -0.032 ----- ----- -2.438 0.520 RESID 325 (G): 1.946 ----- ----- -1.877 ----- 0.095 RESID 326 (T): -4.678 0.193 ----- -2.584 ----- 0.360 RESID 327 (Y): 1.459 -0.080 ----- -0.864 -2.475 -0.479 RESID 328 (R): 7.034 0.111 ----- -3.550 -2.011 0.370 RESID 329 (P): ----- -0.418 ----- -2.888 -1.767 ----- RESID 330 (M): -0.588 -0.052 ----- -2.722 -0.139 0.116 RESID 331 (K): 3.239 0.092 ----- -2.957 -1.518 0.201 RESID 332 (S): 5.143 0.501 ----- ----- -1.860 0.337 RESID 333 (P): ----- -0.171 ----- -2.087 -3.080 ----- RESID 334 (N): 1.625 0.086 ----- -3.699 -2.684 -0.504 RESID 335 (P): ----- -0.568 ----- -2.055 ----- ----- DATA CS_STAT_INFO N RMS: 2.825 ppm Count: 126 Average Difference: -0.693 +/- 2.750 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 145 Average Difference: 0.050 +/- 0.271 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: 2.361 ppm Count: 120 Average Difference: 2.117 +/- 1.050 ppm DATA CS_STAT_INFO CB RMS: 2.800 ppm Count: 107 Average Difference: 2.589 +/- 1.071 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 128 Average Difference: -0.201 +/- 0.574 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 196 (P): HA 4.520 4.520 4.604 -0.084 RESID 196 (P): CA 59.450 59.450 62.555 -3.105 RESID 196 (P): CB 29.740 29.740 32.416 -2.676 RESID 197 (E): N 120.775 120.775 119.811 0.964 RESID 197 (E): HA 4.403 4.403 4.404 -0.001 RESID 197 (E): CA 52.272 52.272 54.553 -2.281 RESID 197 (E): CB 26.014 26.014 29.322 -3.308 RESID 197 (E): H 8.420 8.420 8.354 0.066 RESID 198 (P): HA 4.293 4.293 4.409 -0.116 RESID 198 (P): CA 61.523 61.523 62.863 -1.340 RESID 198 (P): CB 29.844 29.844 32.385 -2.541 RESID 199 (A): N 123.905 123.905 125.527 -1.622 RESID 199 (A): HA 4.548 4.548 4.180 0.368 RESID 199 (A): CA 49.701 49.701 53.235 -3.534 RESID 199 (A): CB 18.693 18.693 18.836 -0.143 RESID 199 (A): H 7.598 7.598 8.431 -0.833 RESID 200 (G): N 109.462 109.462 104.368 5.094 RESID 200 (G): CA 41.807 41.807 44.959 -3.152 RESID 200 (G): H 8.490 8.490 8.231 0.259 RESID 201 (D): N 119.091 119.091 118.839 0.252 RESID 201 (D): HA 4.594 4.594 4.813 -0.219 RESID 201 (D): CA 51.689 51.689 52.835 -1.146 RESID 201 (D): CB 39.128 39.128 42.703 -3.575 RESID 201 (D): H 8.568 8.568 7.790 0.778 RESID 202 (M): N 119.572 119.572 120.875 -1.303 RESID 202 (M): HA 4.245 4.245 4.642 -0.397 RESID 202 (M): CA 53.090 53.090 54.341 -1.251 RESID 202 (M): CB 30.395 30.395 33.428 -3.033 RESID 202 (M): H 8.448 8.448 8.325 0.123 RESID 203 (I): N 123.952 123.952 124.888 -0.936 RESID 203 (I): HA 4.514 4.514 4.532 -0.018 RESID 203 (I): CA 57.199 57.199 58.693 -1.494 RESID 203 (I): CB 38.868 38.868 40.904 -2.036 RESID 203 (I): H 8.761 8.761 8.808 -0.047 RESID 204 (S): N 116.306 116.306 116.625 -0.319 RESID 204 (S): HA 5.443 5.443 5.343 0.100 RESID 204 (S): CA 53.196 53.196 57.055 -3.859 RESID 204 (S): CB 61.597 61.597 66.115 -4.518 RESID 204 (S): H 8.031 8.031 8.238 -0.207 RESID 205 (I): N 126.202 126.202 123.458 2.744 RESID 205 (I): HA 4.587 4.587 4.666 -0.079 RESID 205 (I): CA 57.379 57.379 60.481 -3.102 RESID 205 (I): H 8.885 8.885 8.936 -0.051 RESID 206 (T): N 117.531 117.531 117.360 0.171 RESID 206 (T): HA 5.401 5.401 5.090 0.311 RESID 206 (T): CA 57.951 57.951 60.551 -2.600 RESID 206 (T): CB 69.033 69.033 70.333 -1.300 RESID 206 (T): H 8.191 8.191 8.188 0.003 RESID 207 (E): N 125.429 125.429 123.800 1.629 RESID 207 (E): HA 4.665 4.665 4.710 -0.045 RESID 207 (E): CA 52.426 52.426 54.526 -2.100 RESID 207 (E): CB 31.341 31.341 33.008 -1.667 RESID 207 (E): H 9.087 9.087 8.316 0.771 RESID 208 (K): N 123.082 123.082 126.398 -3.316 RESID 208 (K): HA 5.125 5.125 4.532 0.593 RESID 208 (K): CA 52.331 52.331 55.589 -3.257 RESID 208 (K): CB 32.992 32.992 32.470 0.522 RESID 208 (K): H 8.512 8.512 8.646 -0.134 RESID 209 (I): N 125.011 125.011 129.637 -4.626 RESID 209 (I): HA 4.402 4.402 4.371 0.031 RESID 209 (I): CA 56.865 56.865 59.007 -2.142 RESID 209 (I): CB 38.232 38.232 36.994 1.238 RESID 209 (I): H 9.013 9.013 9.015 -0.002 RESID 210 (Y): N 126.042 126.042 127.175 -1.133 RESID 210 (Y): HA 4.409 4.409 4.337 0.072 RESID 210 (Y): CA 58.038 58.038 59.536 -1.498 RESID 210 (Y): CB 35.578 35.578 39.133 -3.555 RESID 210 (Y): H 9.007 9.007 8.530 0.477 RESID 211 (V): N 122.127 122.127 123.772 -1.645 RESID 211 (V): HA 3.972 3.972 3.968 0.004 RESID 211 (V): CA 56.961 56.961 60.941 -3.980 RESID 211 (V): CB 30.205 30.205 32.057 -1.852 RESID 211 (V): H 7.831 7.831 8.158 -0.327 RESID 212 (P): HA 5.042 5.042 4.627 0.415 RESID 212 (P): CA 60.929 60.929 62.497 -1.568 RESID 212 (P): CB 25.418 25.418 30.169 -4.752 RESID 213 (K): N 124.972 124.972 120.110 4.862 RESID 213 (K): HA 4.243 4.243 4.448 -0.205 RESID 213 (K): CA 55.431 55.431 59.224 -3.793 RESID 213 (K): CB 30.209 30.209 31.424 -1.215 RESID 213 (K): H 8.568 8.568 7.812 0.756 RESID 214 (N): N 115.132 115.132 115.150 -0.018 RESID 214 (N): HA 4.461 4.461 4.628 -0.167 RESID 214 (N): CA 52.661 52.661 54.797 -2.136 RESID 214 (N): CB 35.061 35.061 37.760 -2.699 RESID 214 (N): H 8.696 8.696 8.329 0.367 RESID 215 (E): N 118.788 118.788 117.228 1.560 RESID 215 (E): HA 3.974 3.974 4.207 -0.233 RESID 215 (E): CA 55.537 55.537 57.114 -1.577 RESID 215 (E): CB 28.048 28.048 30.677 -2.629 RESID 215 (E): H 7.708 7.708 8.172 -0.464 RESID 216 (Y): N 115.941 115.941 118.896 -2.955 RESID 216 (Y): HA 5.075 5.075 5.046 0.029 RESID 216 (Y): CA 52.336 52.336 54.761 -2.425 RESID 216 (Y): CB 36.207 36.207 37.895 -1.688 RESID 216 (Y): H 7.333 7.333 7.612 -0.279 RESID 217 (P): HA 4.723 4.723 4.725 -0.002 RESID 217 (P): CB 29.600 29.600 32.305 -2.705 RESID 218 (D): N 116.369 116.369 116.737 -0.368 RESID 218 (D): HA 4.806 4.806 4.716 0.090 RESID 218 (D): CB 38.614 38.614 41.158 -2.545 RESID 218 (D): H 8.612 8.612 8.290 0.322 RESID 219 (Y): N 122.283 122.283 120.338 1.945 RESID 219 (Y): HA 4.200 4.200 4.534 -0.334 RESID 219 (Y): CA 55.811 55.811 57.667 -1.856 RESID 219 (Y): CB 37.281 37.281 40.593 -3.312 RESID 219 (Y): H 7.482 7.482 7.738 -0.256 RESID 220 (N): N 126.813 126.813 122.949 3.864 RESID 220 (N): HA 4.665 4.665 4.779 -0.114 RESID 220 (N): CA 48.256 48.256 50.956 -2.700 RESID 220 (N): CB 33.860 33.860 37.601 -3.741 RESID 220 (N): H 8.305 8.305 7.320 0.985 RESID 221 (F): N 124.085 124.085 122.618 1.467 RESID 221 (F): HA 4.009 4.009 4.473 -0.464 RESID 221 (F): CA 59.829 59.829 61.235 -1.406 RESID 221 (F): H 8.037 8.037 8.670 -0.633 RESID 222 (V): N 116.566 116.566 119.591 -3.025 RESID 222 (V): HA 3.094 3.094 3.708 -0.614 RESID 222 (V): CA 65.205 65.205 66.382 -1.177 RESID 222 (V): CB 29.151 29.151 30.943 -1.792 RESID 222 (V): H 8.198 8.198 8.070 0.128 RESID 223 (G): N 102.649 102.649 106.645 -3.996 RESID 223 (G): CA 43.339 43.339 46.505 -3.166 RESID 223 (G): H 7.674 7.674 8.194 -0.520 RESID 224 (R): N 119.227 119.227 121.900 -2.673 RESID 224 (R): HA 4.188 4.188 4.521 -0.333 RESID 224 (R): CA 54.847 54.847 57.090 -2.243 RESID 224 (R): H 6.626 6.626 7.449 -0.823 RESID 225 (I): N 116.401 116.401 118.116 -1.715 RESID 225 (I): HA 3.611 3.611 3.939 -0.328 RESID 225 (I): CA 60.810 60.810 63.171 -2.361 RESID 225 (I): CB 36.034 36.034 38.761 -2.727 RESID 225 (I): H 7.353 7.353 8.216 -0.863 RESID 226 (L): N 113.863 113.863 115.960 -2.097 RESID 226 (L): HA 3.817 3.817 4.241 -0.424 RESID 226 (L): CA 54.884 54.884 55.299 -0.415 RESID 226 (L): CB 38.696 38.696 42.656 -3.960 RESID 226 (L): H 7.466 7.466 7.457 0.009 RESID 227 (G): N 105.825 105.825 105.593 0.232 RESID 227 (G): CA 41.976 41.976 44.303 -2.327 RESID 227 (G): H 7.998 7.998 7.676 0.322 RESID 228 (P): HA 4.587 4.587 4.493 0.094 RESID 228 (P): CA 60.393 60.393 63.140 -2.747 RESID 228 (P): CB 28.263 28.263 31.731 -3.468 RESID 229 (R): N 122.741 122.741 121.456 1.285 RESID 229 (R): HA 4.157 4.157 3.876 0.281 RESID 229 (R): CA 53.711 53.711 57.049 -3.338 RESID 229 (R): H 11.042 11.042 9.034 2.008 RESID 230 (G): N 105.308 105.308 104.554 0.754 RESID 230 (G): CA 43.870 43.870 45.765 -1.895 RESID 230 (G): H 7.963 7.963 8.138 -0.175 RESID 231 (M): N 115.436 115.436 120.155 -4.719 RESID 231 (M): HA 4.060 4.060 4.177 -0.117 RESID 231 (M): CB 30.186 30.186 31.825 -1.639 RESID 231 (M): H 8.273 8.273 8.445 -0.172 RESID 232 (T): N 120.097 120.097 114.857 5.240 RESID 232 (T): HA 4.064 4.064 4.152 -0.088 RESID 232 (T): CA 64.205 64.205 66.383 -2.179 RESID 232 (T): CB 64.934 64.934 68.333 -3.399 RESID 232 (T): H 8.243 8.243 7.913 0.330 RESID 233 (A): N 128.050 128.050 124.510 3.540 RESID 233 (A): HA 3.983 3.983 4.206 -0.223 RESID 233 (A): CA 53.223 53.223 54.503 -1.280 RESID 233 (A): CB 15.405 15.405 18.477 -3.072 RESID 233 (A): H 7.596 7.596 7.422 0.174 RESID 234 (K): N 116.387 116.387 119.566 -3.179 RESID 234 (K): HA 4.178 4.178 4.058 0.120 RESID 234 (K): H 8.600 8.600 8.334 0.266 RESID 235 (Q): N 120.486 120.486 118.574 1.912 RESID 235 (Q): HA 3.995 3.995 4.131 -0.136 RESID 235 (Q): CA 56.028 56.028 58.606 -2.578 RESID 235 (Q): CB 25.560 25.560 28.815 -3.255 RESID 235 (Q): H 8.021 8.021 7.690 0.331 RESID 236 (L): N 121.862 121.862 120.959 0.903 RESID 236 (L): HA 4.255 4.255 4.181 0.074 RESID 236 (L): CA 55.757 55.757 57.450 -1.693 RESID 236 (L): CB 39.622 39.622 41.753 -2.131 RESID 236 (L): H 7.971 7.971 7.559 0.412 RESID 237 (E): N 122.004 122.004 117.484 4.520 RESID 237 (E): HA 4.174 4.174 4.286 -0.112 RESID 237 (E): CA 57.396 57.396 58.370 -0.974 RESID 237 (E): CB 27.425 27.425 29.394 -1.969 RESID 237 (E): H 8.571 8.571 8.095 0.476 RESID 238 (Q): N 120.043 120.043 117.868 2.175 RESID 238 (Q): HA 4.060 4.060 4.204 -0.144 RESID 238 (Q): CA 56.174 56.174 57.719 -1.545 RESID 238 (Q): CB 25.974 25.974 28.340 -2.366 RESID 238 (Q): H 8.168 8.168 7.635 0.533 RESID 239 (D): N 118.520 118.520 120.574 -2.054 RESID 239 (D): HA 4.489 4.489 4.544 -0.055 RESID 239 (D): CA 54.491 54.491 55.687 -1.196 RESID 239 (D): CB 38.590 38.590 41.316 -2.726 RESID 239 (D): H 8.830 8.830 8.015 0.815 RESID 240 (T): N 105.737 105.737 109.750 -4.013 RESID 240 (T): HA 4.462 4.462 4.520 -0.058 RESID 240 (T): CA 59.548 59.548 61.194 -1.647 RESID 240 (T): CB 70.045 70.045 70.026 0.019 RESID 240 (T): H 7.927 7.927 7.718 0.209 RESID 241 (G): N 111.220 111.220 110.448 0.772 RESID 241 (G): CA 43.996 43.996 45.826 -1.830 RESID 241 (G): H 8.273 8.273 7.700 0.573 RESID 242 (C): N 117.075 117.075 119.094 -2.019 RESID 242 (C): HA 4.975 4.975 4.863 0.112 RESID 242 (C): CA 55.698 55.698 57.984 -2.286 RESID 242 (C): H 7.609 7.609 7.526 0.083 RESID 243 (K): N 120.980 120.980 120.586 0.394 RESID 243 (K): HA 4.628 4.628 4.544 0.084 RESID 243 (K): CA 52.337 52.337 54.612 -2.275 RESID 243 (K): CB 32.166 32.166 33.285 -1.119 RESID 243 (K): H 8.800 8.800 8.599 0.201 RESID 244 (I): N 124.101 124.101 124.973 -0.872 RESID 244 (I): HA 4.893 4.893 4.682 0.211 RESID 244 (I): CB 37.021 37.021 39.765 -2.744 RESID 244 (I): H 9.368 9.368 8.445 0.923 RESID 245 (M): N 124.778 124.778 127.531 -2.753 RESID 245 (M): HA 4.895 4.895 4.702 0.193 RESID 245 (M): CA 56.592 56.592 54.958 1.634 RESID 245 (M): H 8.938 8.938 8.496 0.442 RESID 246 (V): N 128.323 128.323 123.638 4.685 RESID 246 (V): HA 4.519 4.519 4.857 -0.338 RESID 246 (V): CA 60.826 60.826 61.240 -0.414 RESID 246 (V): CB 27.942 27.942 34.153 -6.211 RESID 246 (V): H 10.519 10.519 8.457 2.062 RESID 247 (R): N 131.251 131.251 125.908 5.343 RESID 247 (R): HA 4.564 4.564 4.949 -0.385 RESID 247 (R): CA 50.885 50.885 53.930 -3.045 RESID 247 (R): H 8.823 8.823 8.051 0.772 RESID 248 (G): CA 40.579 40.579 45.482 -4.903 RESID 248 (G): H 9.651 9.651 8.402 1.249 RESID 249 (K): N 121.902 121.902 122.406 -0.504 RESID 249 (K): HA 4.175 4.175 4.236 -0.061 RESID 249 (K): CA 56.147 56.147 57.507 -1.360 RESID 249 (K): CB 30.081 30.081 32.769 -2.688 RESID 249 (K): H 9.021 9.021 8.242 0.779 RESID 250 (G): CA 42.573 42.573 45.840 -3.267 RESID 250 (G): H 9.642 9.642 9.067 0.575 RESID 251 (S): N 114.341 114.341 114.964 -0.623 RESID 251 (S): HA 4.010 4.010 4.380 -0.370 RESID 251 (S): CA 57.346 57.346 59.942 -2.596 RESID 251 (S): CB 60.867 60.867 63.616 -2.749 RESID 251 (S): H 8.394 8.394 8.098 0.296 RESID 252 (M): N 120.894 120.894 115.808 5.086 RESID 252 (M): HA 4.912 4.912 4.871 0.041 RESID 252 (M): CA 52.648 52.648 54.599 -1.951 RESID 252 (M): CB 31.516 31.516 35.141 -3.625 RESID 252 (M): H 8.069 8.069 7.324 0.745 RESID 253 (R): N 123.655 123.655 117.190 6.465 RESID 253 (R): HA 4.161 4.161 4.564 -0.403 RESID 253 (R): CA 55.130 55.130 56.587 -1.457 RESID 253 (R): CB 27.905 27.905 30.970 -3.065 RESID 253 (R): H 8.603 8.603 8.640 -0.037 RESID 254 (D): N 118.471 118.471 116.935 1.536 RESID 254 (D): CB 38.398 38.398 41.808 -3.410 RESID 254 (D): H 8.131 8.131 8.181 -0.050 RESID 255 (K): N 124.590 124.590 120.213 4.377 RESID 255 (K): HA 4.215 4.215 4.692 -0.477 RESID 255 (K): CA 55.313 55.313 56.595 -1.282 RESID 255 (K): CB 29.873 29.873 33.654 -3.781 RESID 255 (K): H 8.484 8.484 7.960 0.524 RESID 256 (S): N 116.799 116.799 115.337 1.462 RESID 256 (S): HA 4.335 4.335 4.691 -0.356 RESID 256 (S): CA 57.958 57.958 58.996 -1.038 RESID 256 (S): CB 60.238 60.238 64.359 -4.121 RESID 256 (S): H 8.425 8.425 8.514 -0.089 RESID 257 (K): N 123.862 123.862 119.697 4.165 RESID 257 (K): HA 4.135 4.135 4.473 -0.338 RESID 257 (K): CA 55.503 55.503 56.230 -0.727 RESID 257 (K): CB 30.002 30.002 32.631 -2.629 RESID 257 (K): H 7.896 7.896 7.773 0.123 RESID 258 (E): N 121.213 121.213 119.701 1.512 RESID 258 (E): HA 4.039 4.039 4.412 -0.373 RESID 258 (E): CB 27.541 27.541 31.115 -3.574 RESID 258 (E): H 8.088 8.088 8.556 -0.468 RESID 259 (S): N 113.805 113.805 114.029 -0.224 RESID 259 (S): HA 4.180 4.180 4.510 -0.330 RESID 259 (S): CA 57.840 57.840 57.216 0.624 RESID 259 (S): CB 60.505 60.505 65.465 -4.960 RESID 259 (S): H 8.088 8.088 7.902 0.186 RESID 260 (A): N 122.760 122.760 122.229 0.531 RESID 260 (A): HA 4.139 4.139 4.788 -0.649 RESID 260 (A): CA 50.798 50.798 52.075 -1.277 RESID 260 (A): CB 15.881 15.881 20.318 -4.437 RESID 260 (A): H 7.727 7.727 8.034 -0.307 RESID 263 (G): N 112.290 112.290 112.619 -0.329 RESID 263 (G): CA 42.713 42.713 44.568 -1.855 RESID 263 (G): H 8.937 8.937 8.343 0.594 RESID 264 (K): N 120.287 120.287 121.663 -1.376 RESID 264 (K): HA 4.361 4.361 4.561 -0.200 RESID 264 (K): CA 52.901 52.901 57.035 -4.134 RESID 264 (K): H 7.859 7.859 8.490 -0.631 RESID 265 (A): N 125.635 125.635 123.843 1.792 RESID 265 (A): HA 4.207 4.207 4.611 -0.404 RESID 265 (A): CA 50.709 50.709 51.258 -0.549 RESID 265 (A): CB 15.840 15.840 22.088 -6.248 RESID 265 (A): H 8.433 8.433 8.158 0.275 RESID 266 (N): N 115.845 115.845 116.810 -0.965 RESID 266 (N): HA 4.576 4.576 4.856 -0.280 RESID 266 (N): CA 52.589 52.589 53.846 -1.256 RESID 266 (N): CB 35.424 35.424 38.732 -3.308 RESID 266 (N): H 8.666 8.666 8.646 0.020 RESID 267 (W): N 120.265 120.265 116.244 4.021 RESID 267 (W): HA 4.581 4.581 4.820 -0.239 RESID 267 (W): CA 54.477 54.477 54.848 -0.371 RESID 267 (W): CB 25.853 25.853 29.976 -4.123 RESID 267 (W): H 8.107 8.107 7.464 0.643 RESID 268 (E): N 117.073 117.073 116.468 0.605 RESID 268 (E): HA 4.100 4.100 4.006 0.094 RESID 268 (E): H 8.122 8.122 8.817 -0.695 RESID 269 (H): N 117.078 117.078 114.549 2.529 RESID 269 (H): HA 4.615 4.615 4.904 -0.289 RESID 269 (H): CA 54.621 54.621 54.799 -0.178 RESID 269 (H): CB 28.133 28.133 31.500 -3.367 RESID 269 (H): H 8.123 8.123 8.152 -0.029 RESID 270 (L): N 119.587 119.587 125.543 -5.956 RESID 270 (L): HA 4.078 4.078 4.502 -0.424 RESID 270 (L): CA 53.396 53.396 54.827 -1.431 RESID 270 (L): H 7.414 7.414 8.552 -1.138 RESID 271 (E): N 116.068 116.068 114.843 1.225 RESID 271 (E): HA 4.426 4.426 4.050 0.376 RESID 271 (E): CA 53.353 53.353 57.818 -4.465 RESID 271 (E): CB 27.355 27.355 29.408 -2.053 RESID 271 (E): H 7.823 7.823 8.537 -0.714 RESID 272 (D): N 121.904 121.904 116.946 4.958 RESID 272 (D): HA 4.954 4.954 4.945 0.009 RESID 272 (D): CA 49.338 49.338 53.007 -3.669 RESID 272 (D): CB 40.693 40.693 43.603 -2.910 RESID 272 (D): H 8.203 8.203 7.747 0.456 RESID 273 (D): N 121.414 121.414 120.474 0.940 RESID 273 (D): HA 4.834 4.834 4.650 0.184 RESID 273 (D): CA 52.365 52.365 54.715 -2.350 RESID 273 (D): CB 39.709 39.709 41.514 -1.805 RESID 273 (D): H 8.676 8.676 8.688 -0.012 RESID 274 (L): N 122.979 122.979 121.265 1.714 RESID 274 (L): HA 4.630 4.630 4.371 0.259 RESID 274 (L): CA 54.081 54.081 56.511 -2.430 RESID 274 (L): CB 39.565 39.565 40.448 -0.883 RESID 274 (L): H 8.482 8.482 8.683 -0.201 RESID 275 (H): N 123.752 123.752 120.891 2.861 RESID 275 (H): HA 5.149 5.149 4.779 0.370 RESID 275 (H): CA 52.690 52.690 54.437 -1.747 RESID 275 (H): CB 28.687 28.687 33.157 -4.470 RESID 275 (H): H 9.203 9.203 9.092 0.111 RESID 276 (V): N 118.465 118.465 119.024 -0.559 RESID 276 (V): HA 4.609 4.609 4.868 -0.259 RESID 276 (V): CA 57.835 57.835 60.285 -2.450 RESID 276 (V): H 9.069 9.069 8.612 0.457 RESID 277 (L): N 127.820 127.820 126.765 1.055 RESID 277 (L): HA 5.139 5.139 5.438 -0.299 RESID 277 (L): CB 42.009 42.009 46.782 -4.773 RESID 277 (L): H 9.537 9.537 8.951 0.586 RESID 278 (V): N 124.227 124.227 123.863 0.364 RESID 278 (V): HA 4.855 4.855 4.877 -0.022 RESID 278 (V): CA 58.076 58.076 61.106 -3.030 RESID 278 (V): H 8.849 8.849 8.156 0.693 RESID 279 (Q): N 126.897 126.897 127.649 -0.752 RESID 279 (Q): HA 5.404 5.404 5.097 0.307 RESID 279 (Q): CA 51.082 51.082 54.689 -3.607 RESID 279 (Q): CB 30.449 30.449 31.858 -1.409 RESID 279 (Q): H 8.982 8.982 8.613 0.369 RESID 280 (C): N 125.882 125.882 122.950 2.932 RESID 280 (C): HA 4.689 4.689 4.855 -0.166 RESID 280 (C): CB 28.581 28.581 30.364 -1.783 RESID 280 (C): H 8.965 8.965 9.210 -0.245 RESID 281 (E): N 128.541 128.541 126.316 2.225 RESID 281 (E): HA 5.693 5.693 5.180 0.513 RESID 281 (E): CA 51.662 51.662 54.819 -3.158 RESID 281 (E): CB 29.476 29.476 32.938 -3.462 RESID 281 (E): H 8.419 8.419 8.681 -0.262 RESID 282 (D): N 124.692 124.692 121.814 2.878 RESID 282 (D): HA 4.723 4.723 4.938 -0.215 RESID 282 (D): CB 40.341 40.341 44.383 -4.042 RESID 282 (D): H 8.868 8.868 8.175 0.693 RESID 283 (T): N 112.725 112.725 111.959 0.766 RESID 283 (T): HA 4.723 4.723 4.742 -0.019 RESID 283 (T): CB 67.165 67.165 69.692 -2.527 RESID 283 (T): H 10.519 10.519 8.312 2.207 RESID 284 (E): N 122.988 122.988 120.707 2.281 RESID 284 (E): HA 3.999 3.999 3.921 0.078 RESID 284 (E): CA 57.597 57.597 59.127 -1.530 RESID 284 (E): CB 27.567 27.567 29.179 -1.612 RESID 284 (E): H 9.108 9.108 8.837 0.271 RESID 285 (N): N 113.320 113.320 113.566 -0.246 RESID 285 (N): HA 4.562 4.562 4.761 -0.199 RESID 285 (N): CA 51.484 51.484 53.907 -2.423 RESID 285 (N): CB 34.389 34.389 38.913 -4.524 RESID 285 (N): H 8.281 8.281 7.874 0.407 RESID 286 (R): N 118.847 118.847 118.654 0.193 RESID 286 (R): HA 4.393 4.393 4.495 -0.102 RESID 286 (R): CA 54.707 54.707 56.613 -1.906 RESID 286 (R): H 7.847 7.847 7.780 0.067 RESID 287 (V): N 118.440 118.440 121.187 -2.747 RESID 287 (V): HA 3.697 3.697 3.654 0.043 RESID 287 (V): CA 63.027 63.027 64.908 -1.881 RESID 287 (V): CB 28.764 28.764 31.925 -3.161 RESID 287 (V): H 8.353 8.353 8.163 0.190 RESID 288 (H): N 119.101 119.101 118.069 1.032 RESID 288 (H): HA 4.285 4.285 4.385 -0.100 RESID 288 (H): CA 56.820 56.820 59.178 -2.358 RESID 288 (H): CB 25.934 25.934 29.569 -3.635 RESID 288 (H): H 8.090 8.090 8.167 -0.077 RESID 289 (I): N 121.103 121.103 120.649 0.454 RESID 289 (I): HA 3.738 3.738 3.720 0.018 RESID 289 (I): CA 61.959 61.959 64.938 -2.979 RESID 289 (I): CB 35.986 35.986 37.767 -1.781 RESID 289 (I): H 7.320 7.320 7.418 -0.098 RESID 290 (K): N 120.504 120.504 119.314 1.190 RESID 290 (K): HA 4.010 4.010 4.067 -0.057 RESID 290 (K): CA 57.206 57.206 59.327 -2.121 RESID 290 (K): CB 31.015 31.015 32.314 -1.299 RESID 290 (K): H 7.804 7.804 7.517 0.287 RESID 291 (L): N 119.933 119.933 122.495 -2.562 RESID 291 (L): HA 4.102 4.102 4.103 -0.001 RESID 291 (L): CA 55.616 55.616 57.791 -2.175 RESID 291 (L): CB 39.739 39.739 41.898 -2.159 RESID 291 (L): H 8.192 8.192 7.577 0.615 RESID 292 (Q): N 116.950 116.950 117.447 -0.497 RESID 292 (Q): HA 3.929 3.929 4.025 -0.096 RESID 292 (Q): CA 56.535 56.535 58.561 -2.026 RESID 292 (Q): CB 25.256 25.256 28.217 -2.961 RESID 292 (Q): H 8.014 8.014 8.463 -0.449 RESID 293 (A): N 120.597 120.597 121.345 -0.748 RESID 293 (A): HA 4.232 4.232 4.304 -0.072 RESID 293 (A): CA 52.279 52.279 54.436 -2.157 RESID 293 (A): CB 15.245 15.245 18.503 -3.258 RESID 293 (A): H 7.565 7.565 7.625 -0.060 RESID 294 (A): N 121.033 121.033 122.060 -1.027 RESID 294 (A): HA 4.073 4.073 4.042 0.031 RESID 294 (A): CA 53.013 53.013 55.034 -2.021 RESID 294 (A): CB 17.471 17.471 18.856 -1.385 RESID 294 (A): H 7.873 7.873 7.793 0.080 RESID 295 (L): N 118.354 118.354 116.442 1.912 RESID 295 (L): HA 3.811 3.811 4.113 -0.302 RESID 295 (L): CA 55.744 55.744 57.623 -1.879 RESID 295 (L): CB 38.901 38.901 41.011 -2.111 RESID 295 (L): H 8.913 8.913 8.060 0.853 RESID 296 (E): N 116.959 116.959 119.717 -2.758 RESID 296 (E): HA 3.962 3.962 4.016 -0.054 RESID 296 (E): CA 56.782 56.782 59.221 -2.439 RESID 296 (E): CB 26.745 26.745 29.170 -2.425 RESID 296 (E): H 7.982 7.982 8.005 -0.023 RESID 297 (Q): N 116.810 116.810 117.708 -0.898 RESID 297 (Q): HA 4.073 4.073 4.172 -0.099 RESID 297 (Q): CA 56.281 56.281 58.113 -1.832 RESID 297 (Q): H 7.362 7.362 7.670 -0.308 RESID 298 (V): N 119.803 119.803 116.980 2.823 RESID 298 (V): HA 3.473 3.473 3.784 -0.311 RESID 298 (V): CA 64.317 64.317 65.971 -1.654 RESID 298 (V): CB 28.926 28.926 31.628 -2.702 RESID 298 (V): H 8.416 8.416 7.575 0.841 RESID 299 (K): N 117.554 117.554 118.847 -1.293 RESID 299 (K): HA 3.733 3.733 4.116 -0.383 RESID 299 (K): CA 58.077 58.077 58.686 -0.609 RESID 299 (K): CB 29.544 29.544 32.197 -2.653 RESID 299 (K): H 8.618 8.618 7.812 0.806 RESID 300 (K): N 116.590 116.590 116.780 -0.190 RESID 300 (K): HA 4.040 4.040 4.201 -0.161 RESID 300 (K): CA 56.469 56.469 58.101 -1.632 RESID 300 (K): CB 29.910 29.910 32.536 -2.626 RESID 300 (K): H 7.196 7.196 7.568 -0.372 RESID 301 (L): N 117.551 117.551 118.853 -1.302 RESID 301 (L): HA 4.257 4.257 4.278 -0.021 RESID 301 (L): CA 53.245 53.245 55.145 -1.900 RESID 301 (L): CB 39.570 39.570 42.574 -3.004 RESID 301 (L): H 7.470 7.470 7.476 -0.006 RESID 302 (L): N 116.885 116.885 117.172 -0.287 RESID 302 (L): HA 4.376 4.376 4.402 -0.026 RESID 302 (L): CA 52.181 52.181 55.351 -3.170 RESID 302 (L): H 7.316 7.316 7.244 0.072 RESID 303 (I): N 117.289 117.289 118.593 -1.304 RESID 303 (I): HA 4.313 4.313 4.273 0.040 RESID 303 (I): CA 55.028 55.028 57.465 -2.438 RESID 303 (I): CB 36.552 36.552 38.497 -1.945 RESID 303 (I): H 6.791 6.791 7.252 -0.461 RESID 304 (P): HA 3.586 3.586 4.301 -0.715 RESID 304 (P): CA 60.079 60.079 62.471 -2.392 RESID 304 (P): CB 28.980 28.980 31.731 -2.751 RESID 305 (A): N 126.481 126.481 121.952 4.529 RESID 305 (A): HA 4.576 4.576 4.706 -0.130 RESID 305 (A): CA 47.390 47.390 49.698 -2.308 RESID 305 (A): CB 15.595 15.595 18.795 -3.200 RESID 305 (A): H 7.742 7.742 8.010 -0.268 RESID 306 (P): HA 4.364 4.364 4.508 -0.144 RESID 306 (P): CA 60.735 60.735 62.645 -1.910 RESID 306 (P): CB 29.180 29.180 32.324 -3.144 RESID 307 (E): N 124.401 124.401 120.478 3.923 RESID 307 (E): HA 4.052 4.052 4.113 -0.061 RESID 307 (E): CA 55.918 55.918 56.976 -1.058 RESID 307 (E): CB 26.963 26.963 29.387 -2.424 RESID 307 (E): H 8.797 8.797 8.496 0.301 RESID 308 (G): N 112.042 112.042 110.168 1.874 RESID 308 (G): CA 42.933 42.933 45.945 -3.012 RESID 308 (G): H 8.135 8.135 8.866 -0.731 RESID 309 (T): N 108.826 108.826 113.680 -4.854 RESID 309 (T): CB 67.931 67.931 69.680 -1.749 RESID 309 (T): H 7.881 7.881 7.693 0.188 RESID 310 (D): N 123.569 123.569 121.357 2.212 RESID 310 (D): HA 4.441 4.441 4.842 -0.401 RESID 310 (D): CB 38.174 38.174 42.528 -4.354 RESID 310 (D): H 8.454 8.454 8.002 0.452 RESID 311 (E): N 126.501 126.501 124.761 1.740 RESID 311 (E): HA 4.140 4.140 4.376 -0.236 RESID 311 (E): CA 55.684 55.684 57.722 -2.038 RESID 311 (E): CB 27.055 27.055 30.005 -2.950 RESID 311 (E): H 8.288 8.288 8.902 -0.614 RESID 312 (L): N 119.889 119.889 122.312 -2.423 RESID 312 (L): HA 4.142 4.142 4.224 -0.082 RESID 312 (L): CA 55.352 55.352 56.781 -1.429 RESID 312 (L): CB 38.195 38.195 41.107 -2.912 RESID 312 (L): H 8.069 8.069 8.295 -0.226 RESID 313 (K): N 122.866 122.866 119.293 3.573 RESID 313 (K): HA 4.306 4.306 4.169 0.137 RESID 313 (K): CA 56.044 56.044 58.698 -2.654 RESID 313 (K): H 7.651 7.651 8.819 -1.168 RESID 314 (R): N 118.632 118.632 119.152 -0.520 RESID 314 (R): HA 3.682 3.682 4.070 -0.388 RESID 314 (R): CA 58.003 58.003 59.520 -1.518 RESID 314 (R): CB 27.229 27.229 30.504 -3.275 RESID 314 (R): H 7.833 7.833 7.769 0.064 RESID 315 (K): N 117.264 117.264 118.739 -1.475 RESID 315 (K): HA 3.978 3.978 4.083 -0.105 RESID 315 (K): CB 29.905 29.905 31.851 -1.946 RESID 315 (K): H 7.876 7.876 7.971 -0.095 RESID 316 (Q): N 120.021 120.021 119.431 0.590 RESID 316 (Q): HA 3.968 3.968 4.157 -0.189 RESID 316 (Q): CA 56.546 56.546 58.795 -2.249 RESID 316 (Q): H 8.238 8.238 7.683 0.555 RESID 317 (L): N 116.959 116.959 119.887 -2.928 RESID 317 (L): HA 3.764 3.764 4.145 -0.381 RESID 317 (L): CA 54.973 54.973 56.920 -1.947 RESID 317 (L): H 8.283 8.283 7.618 0.665 RESID 318 (M): N 123.694 123.694 119.682 4.012 RESID 318 (M): HA 3.978 3.978 4.175 -0.197 RESID 318 (M): CB 30.412 30.412 31.861 -1.449 RESID 318 (M): H 8.317 8.317 7.972 0.345 RESID 319 (E): N 120.068 120.068 119.608 0.460 RESID 319 (E): HA 3.782 3.782 4.044 -0.262 RESID 319 (E): CA 57.181 57.181 58.822 -1.641 RESID 319 (E): CB 26.155 26.155 29.719 -3.564 RESID 319 (E): H 8.502 8.502 7.648 0.854 RESID 320 (L): N 118.718 118.718 120.513 -1.795 RESID 320 (L): HA 3.805 3.805 4.082 -0.277 RESID 320 (L): CA 54.995 54.995 57.992 -2.997 RESID 320 (L): CB 40.486 40.486 41.822 -1.337 RESID 320 (L): H 8.579 8.579 7.832 0.747 RESID 321 (A): N 119.375 119.375 119.506 -0.131 RESID 321 (A): HA 4.134 4.134 4.491 -0.357 RESID 321 (A): CA 51.017 51.017 54.514 -3.497 RESID 321 (A): CB 14.921 14.921 18.251 -3.330 RESID 321 (A): H 6.929 6.929 7.463 -0.534 RESID 322 (I): N 120.169 120.169 117.134 3.035 RESID 322 (I): HA 3.640 3.640 3.936 -0.296 RESID 322 (I): CA 62.712 62.712 62.404 0.308 RESID 322 (I): CB 35.126 35.126 37.095 -1.969 RESID 322 (I): H 7.952 7.952 7.217 0.735 RESID 323 (I): N 121.418 121.418 120.123 1.295 RESID 323 (I): HA 3.723 3.723 3.855 -0.132 RESID 323 (I): CA 62.690 62.690 63.945 -1.255 RESID 323 (I): CB 35.749 35.749 38.663 -2.913 RESID 323 (I): H 8.109 8.109 7.638 0.471 RESID 324 (N): N 116.480 116.480 116.555 -0.075 RESID 324 (N): HA 4.727 4.727 4.770 -0.043 RESID 324 (N): CB 36.180 36.180 38.846 -2.666 RESID 324 (N): H 8.458 8.458 7.944 0.514 RESID 325 (G): N 109.407 109.407 108.033 1.374 RESID 325 (G): CA 44.010 44.010 46.122 -2.112 RESID 325 (G): H 7.910 7.910 7.712 0.198 RESID 326 (T): N 110.674 110.674 116.453 -5.779 RESID 326 (T): HA 4.574 4.574 4.509 0.065 RESID 326 (T): CA 57.906 57.906 60.889 -2.982 RESID 326 (T): H 8.757 8.757 8.294 0.463 RESID 327 (Y): N 122.917 122.917 121.746 1.171 RESID 327 (Y): HA 4.263 4.263 4.306 -0.043 RESID 327 (Y): CA 56.562 56.562 57.742 -1.180 RESID 327 (Y): CB 36.024 36.024 38.413 -2.389 RESID 327 (Y): H 7.366 7.366 7.556 -0.190 RESID 328 (R): N 130.680 130.680 121.968 8.712 RESID 328 (R): HA 4.586 4.586 4.555 0.031 RESID 328 (R): CA 49.939 49.939 53.778 -3.839 RESID 328 (R): CB 28.483 28.483 31.866 -3.383 RESID 328 (R): H 9.161 9.161 8.699 0.462 RESID 329 (P): HA 4.229 4.229 4.589 -0.360 RESID 329 (P): CA 60.011 60.011 63.389 -3.378 RESID 329 (P): CB 29.053 29.053 32.102 -3.049 RESID 330 (M): N 122.104 122.104 115.890 6.214 RESID 330 (M): HA 4.407 4.407 4.163 0.244 RESID 330 (M): CA 52.812 52.812 55.762 -2.950 RESID 330 (M): CB 30.785 30.785 31.178 -0.393 RESID 330 (M): H 8.246 8.246 8.056 0.190 RESID 331 (K): N 122.697 122.697 119.911 2.786 RESID 331 (K): HA 4.313 4.313 4.612 -0.299 RESID 331 (K): CA 53.539 53.539 56.205 -2.666 RESID 331 (K): CB 30.620 30.620 34.222 -3.602 RESID 331 (K): H 8.243 8.243 7.850 0.393 RESID 332 (S): N 118.967 118.967 119.390 -0.423 RESID 332 (S): HA 4.728 4.728 4.971 -0.243 RESID 332 (S): CB 60.800 60.800 64.122 -3.322 RESID 332 (S): H 8.342 8.342 8.451 -0.109 RESID 333 (P): HA 4.436 4.436 4.550 -0.114 RESID 333 (P): CA 60.532 60.532 63.448 -2.916 RESID 333 (P): CB 29.365 29.365 32.153 -2.788 RESID 334 (N): N 119.781 119.781 119.314 0.467 RESID 334 (N): HA 4.942 4.942 4.896 0.046 RESID 334 (N): CA 48.632 48.632 51.259 -2.627 RESID 334 (N): CB 36.141 36.141 39.494 -3.353 RESID 334 (N): H 8.350 8.350 8.355 -0.005 RESID 335 (P): HA 4.397 4.397 4.422 -0.025 RESID 335 (P): CA 60.840 60.840 63.546 -2.706 N HA C CA CB H RESID 197 (E): 0.964 -0.001 ----- -2.281 -3.308 0.066 RESID 198 (P): ----- -0.116 ----- -1.340 -2.541 ----- RESID 199 (A): -1.622 0.368 ----- -3.534 -0.143 -0.833 RESID 200 (G): 5.094 ----- ----- -3.152 ----- 0.259 RESID 201 (D): 0.252 -0.219 ----- -1.146 -3.575 0.778 RESID 202 (M): -1.303 -0.397 ----- -1.251 -3.033 0.123 RESID 203 (I): -0.936 -0.018 ----- -1.494 -2.036 -0.047 RESID 204 (S): -0.319 0.100 ----- -3.859 -4.518 -0.207 RESID 205 (I): 2.744 -0.079 ----- -3.102 ----- -0.051 RESID 206 (T): 0.171 0.311 ----- -2.600 -1.300 0.003 RESID 207 (E): 1.629 -0.045 ----- -2.100 -1.667 0.771 RESID 208 (K): -3.316 0.593 ----- -3.257 0.522 -0.134 RESID 209 (I): -4.626 0.031 ----- -2.142 1.238 -0.002 RESID 210 (Y): -1.133 0.072 ----- -1.498 -3.555 0.477 RESID 211 (V): -1.645 0.004 ----- -3.980 -1.852 -0.327 RESID 212 (P): ----- 0.415 ----- -1.568 -4.752 ----- RESID 213 (K): 4.862 -0.205 ----- -3.793 -1.215 0.756 RESID 214 (N): -0.018 -0.167 ----- -2.136 -2.699 0.367 RESID 215 (E): 1.560 -0.233 ----- -1.577 -2.629 -0.464 RESID 216 (Y): -2.955 0.029 ----- -2.425 -1.688 -0.279 RESID 217 (P): ----- -0.002 ----- ----- -2.705 ----- RESID 218 (D): -0.368 0.090 ----- ----- -2.545 0.322 RESID 219 (Y): 1.945 -0.334 ----- -1.856 -3.312 -0.256 RESID 220 (N): 3.864 -0.114 ----- -2.700 -3.741 0.985 RESID 221 (F): 1.467 -0.464 ----- -1.406 ----- -0.633 RESID 222 (V): -3.025 -0.614 ----- -1.177 -1.792 0.128 RESID 223 (G): -3.996 ----- ----- -3.166 ----- -0.520 RESID 224 (R): -2.673 -0.333 ----- -2.243 ----- -0.823 RESID 225 (I): -1.715 -0.328 ----- -2.361 -2.727 -0.863 RESID 226 (L): -2.097 -0.424 ----- -0.415 -3.960 0.009 RESID 227 (G): 0.232 ----- ----- -2.327 ----- 0.322 RESID 228 (P): ----- 0.094 ----- -2.747 -3.468 ----- RESID 229 (R): 1.285 0.281 ----- -3.338 ----- 2.008 RESID 230 (G): 0.754 ----- ----- -1.895 ----- -0.175 RESID 231 (M): -4.719 -0.117 ----- ----- -1.639 -0.172 RESID 232 (T): 5.240 -0.088 ----- -2.179 -3.399 0.330 RESID 233 (A): 3.540 -0.223 ----- -1.280 -3.072 0.174 RESID 234 (K): -3.179 0.120 ----- ----- ----- 0.266 RESID 235 (Q): 1.912 -0.136 ----- -2.578 -3.255 0.331 RESID 236 (L): 0.903 0.074 ----- -1.693 -2.131 0.412 RESID 237 (E): 4.520 -0.112 ----- -0.974 -1.969 0.476 RESID 238 (Q): 2.175 -0.144 ----- -1.545 -2.366 0.533 RESID 239 (D): -2.054 -0.055 ----- -1.196 -2.726 0.815 RESID 240 (T): -4.013 -0.058 ----- -1.647 0.019 0.209 RESID 241 (G): 0.772 ----- ----- -1.830 ----- 0.573 RESID 242 (C): -2.019 0.112 ----- -2.286 ----- 0.083 RESID 243 (K): 0.394 0.084 ----- -2.275 -1.119 0.201 RESID 244 (I): -0.872 0.211 ----- ----- -2.744 0.923 RESID 245 (M): -2.753 0.193 ----- 1.634 ----- 0.442 RESID 246 (V): 4.685 -0.338 ----- -0.414 -6.211 2.062 RESID 247 (R): 5.343 -0.385 ----- -3.045 ----- 0.772 RESID 248 (G): ----- ----- ----- -4.903 ----- 1.249 RESID 249 (K): -0.504 -0.061 ----- -1.360 -2.688 0.779 RESID 250 (G): ----- ----- ----- -3.267 ----- 0.575 RESID 251 (S): -0.623 -0.370 ----- -2.596 -2.749 0.296 RESID 252 (M): 5.086 0.041 ----- -1.951 -3.625 0.745 RESID 253 (R): 6.465 -0.403 ----- -1.457 -3.065 -0.037 RESID 254 (D): 1.536 ----- ----- ----- -3.410 -0.050 RESID 255 (K): 4.377 -0.477 ----- -1.282 -3.781 0.524 RESID 256 (S): 1.462 -0.356 ----- -1.038 -4.121 -0.089 RESID 257 (K): 4.165 -0.338 ----- -0.727 -2.629 0.123 RESID 258 (E): 1.512 -0.373 ----- ----- -3.574 -0.468 RESID 259 (S): -0.224 -0.330 ----- 0.624 -4.960 0.186 RESID 260 (A): 0.531 -0.649 ----- -1.277 -4.437 -0.307 RESID 263 (G): -0.329 ----- ----- -1.855 ----- 0.594 RESID 264 (K): -1.376 -0.200 ----- -4.134 ----- -0.631 RESID 265 (A): 1.792 -0.404 ----- -0.549 -6.248 0.275 RESID 266 (N): -0.965 -0.280 ----- -1.256 -3.308 0.020 RESID 267 (W): 4.021 -0.239 ----- -0.371 -4.123 0.643 RESID 268 (E): 0.605 0.094 ----- ----- ----- -0.695 RESID 269 (H): 2.529 -0.289 ----- -0.178 -3.367 -0.029 RESID 270 (L): -5.956 -0.424 ----- -1.431 ----- -1.138 RESID 271 (E): 1.225 0.376 ----- -4.465 -2.053 -0.714 RESID 272 (D): 4.958 0.009 ----- -3.669 -2.910 0.456 RESID 273 (D): 0.940 0.184 ----- -2.350 -1.805 -0.012 RESID 274 (L): 1.714 0.259 ----- -2.430 -0.883 -0.201 RESID 275 (H): 2.861 0.370 ----- -1.747 -4.470 0.111 RESID 276 (V): -0.559 -0.259 ----- -2.450 ----- 0.457 RESID 277 (L): 1.055 -0.299 ----- ----- -4.773 0.586 RESID 278 (V): 0.364 -0.022 ----- -3.030 ----- 0.693 RESID 279 (Q): -0.752 0.307 ----- -3.607 -1.409 0.369 RESID 280 (C): 2.932 -0.166 ----- ----- -1.783 -0.245 RESID 281 (E): 2.225 0.513 ----- -3.158 -3.462 -0.262 RESID 282 (D): 2.878 -0.215 ----- ----- -4.042 0.693 RESID 283 (T): 0.766 -0.019 ----- ----- -2.527 2.207 RESID 284 (E): 2.281 0.078 ----- -1.530 -1.612 0.271 RESID 285 (N): -0.246 -0.199 ----- -2.423 -4.524 0.407 RESID 286 (R): 0.193 -0.102 ----- -1.906 ----- 0.067 RESID 287 (V): -2.747 0.043 ----- -1.881 -3.161 0.190 RESID 288 (H): 1.032 -0.100 ----- -2.358 -3.635 -0.077 RESID 289 (I): 0.454 0.018 ----- -2.979 -1.781 -0.098 RESID 290 (K): 1.190 -0.057 ----- -2.121 -1.299 0.287 RESID 291 (L): -2.562 -0.001 ----- -2.175 -2.159 0.615 RESID 292 (Q): -0.497 -0.096 ----- -2.026 -2.961 -0.449 RESID 293 (A): -0.748 -0.072 ----- -2.157 -3.258 -0.060 RESID 294 (A): -1.027 0.031 ----- -2.021 -1.385 0.080 RESID 295 (L): 1.912 -0.302 ----- -1.879 -2.111 0.853 RESID 296 (E): -2.758 -0.054 ----- -2.439 -2.425 -0.023 RESID 297 (Q): -0.898 -0.099 ----- -1.832 ----- -0.308 RESID 298 (V): 2.823 -0.311 ----- -1.654 -2.702 0.841 RESID 299 (K): -1.293 -0.383 ----- -0.609 -2.653 0.806 RESID 300 (K): -0.190 -0.161 ----- -1.632 -2.626 -0.372 RESID 301 (L): -1.302 -0.021 ----- -1.900 -3.004 -0.006 RESID 302 (L): -0.287 -0.026 ----- -3.170 ----- 0.072 RESID 303 (I): -1.304 0.040 ----- -2.438 -1.945 -0.461 RESID 304 (P): ----- -0.715 ----- -2.392 -2.751 ----- RESID 305 (A): 4.529 -0.130 ----- -2.308 -3.200 -0.268 RESID 306 (P): ----- -0.144 ----- -1.910 -3.144 ----- RESID 307 (E): 3.923 -0.061 ----- -1.058 -2.424 0.301 RESID 308 (G): 1.874 ----- ----- -3.012 ----- -0.731 RESID 309 (T): -4.854 ----- ----- ----- -1.749 0.188 RESID 310 (D): 2.212 -0.401 ----- ----- -4.354 0.452 RESID 311 (E): 1.740 -0.236 ----- -2.038 -2.950 -0.614 RESID 312 (L): -2.423 -0.082 ----- -1.429 -2.912 -0.226 RESID 313 (K): 3.573 0.137 ----- -2.654 ----- -1.168 RESID 314 (R): -0.520 -0.388 ----- -1.518 -3.275 0.064 RESID 315 (K): -1.475 -0.105 ----- ----- -1.946 -0.095 RESID 316 (Q): 0.590 -0.189 ----- -2.249 ----- 0.555 RESID 317 (L): -2.928 -0.381 ----- -1.947 ----- 0.665 RESID 318 (M): 4.012 -0.197 ----- ----- -1.449 0.345 RESID 319 (E): 0.460 -0.262 ----- -1.641 -3.564 0.854 RESID 320 (L): -1.795 -0.277 ----- -2.997 -1.337 0.747 RESID 321 (A): -0.131 -0.357 ----- -3.497 -3.330 -0.534 RESID 322 (I): 3.035 -0.296 ----- 0.308 -1.969 0.735 RESID 323 (I): 1.295 -0.132 ----- -1.255 -2.913 0.471 RESID 324 (N): -0.075 -0.043 ----- ----- -2.666 0.514 RESID 325 (G): 1.374 ----- ----- -2.112 ----- 0.198 RESID 326 (T): -5.779 0.065 ----- -2.982 ----- 0.463 RESID 327 (Y): 1.171 -0.043 ----- -1.180 -2.389 -0.190 RESID 328 (R): 8.712 0.031 ----- -3.839 -3.383 0.462 RESID 329 (P): ----- -0.360 ----- -3.378 -3.049 ----- RESID 330 (M): 6.214 0.244 ----- -2.950 -0.393 0.190 RESID 331 (K): 2.786 -0.299 ----- -2.666 -3.602 0.393 RESID 332 (S): -0.423 -0.243 ----- ----- -3.322 -0.109 RESID 333 (P): ----- -0.114 ----- -2.916 -2.788 ----- RESID 334 (N): 0.467 0.046 ----- -2.627 -3.353 -0.005 RESID 335 (P): ----- -0.025 ----- -2.706 ----- ----- DATA CS_STAT_INFO N RMS: 2.733 ppm Count: 126 Average Difference: -0.565 +/- 2.685 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 145 Average Difference: 0.062 +/- 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: 2.353 ppm Count: 120 Average Difference: 2.119 +/- 1.027 ppm DATA CS_STAT_INFO CB RMS: 2.999 ppm Count: 107 Average Difference: 2.747 +/- 1.208 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 128 Average Difference: -0.181 +/- 0.556 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 196 (P): HA 4.520 4.520 4.614 -0.094 RESID 196 (P): CA 59.450 59.450 62.530 -3.080 RESID 196 (P): CB 29.740 29.740 32.414 -2.674 RESID 197 (E): N 120.775 120.775 118.919 1.856 RESID 197 (E): HA 4.403 4.403 4.423 -0.020 RESID 197 (E): CA 52.272 52.272 54.755 -2.483 RESID 197 (E): CB 26.014 26.014 29.179 -3.165 RESID 197 (E): H 8.420 8.420 8.320 0.100 RESID 198 (P): HA 4.293 4.293 4.346 -0.053 RESID 198 (P): CA 61.523 61.523 62.798 -1.275 RESID 198 (P): CB 29.844 29.844 32.875 -3.031 RESID 199 (A): N 123.905 123.905 124.152 -0.247 RESID 199 (A): HA 4.548 4.548 4.281 0.267 RESID 199 (A): CA 49.701 49.701 52.582 -2.881 RESID 199 (A): CB 18.693 18.693 19.193 -0.500 RESID 199 (A): H 7.598 7.598 8.625 -1.027 RESID 200 (G): N 109.462 109.462 105.130 4.332 RESID 200 (G): CA 41.807 41.807 45.025 -3.218 RESID 200 (G): H 8.490 8.490 8.246 0.244 RESID 201 (D): N 119.091 119.091 119.097 -0.006 RESID 201 (D): HA 4.594 4.594 4.878 -0.284 RESID 201 (D): CA 51.689 51.689 52.402 -0.713 RESID 201 (D): CB 39.128 39.128 42.198 -3.070 RESID 201 (D): H 8.568 8.568 7.797 0.771 RESID 202 (M): N 119.572 119.572 120.480 -0.908 RESID 202 (M): HA 4.245 4.245 4.594 -0.349 RESID 202 (M): CA 53.090 53.090 54.525 -1.435 RESID 202 (M): CB 30.395 30.395 32.428 -2.033 RESID 202 (M): H 8.448 8.448 8.246 0.202 RESID 203 (I): N 123.952 123.952 123.655 0.297 RESID 203 (I): HA 4.514 4.514 4.456 0.058 RESID 203 (I): CA 57.199 57.199 58.559 -1.360 RESID 203 (I): CB 38.868 38.868 40.323 -1.455 RESID 203 (I): H 8.761 8.761 8.864 -0.103 RESID 204 (S): N 116.306 116.306 118.003 -1.697 RESID 204 (S): HA 5.443 5.443 5.483 -0.040 RESID 204 (S): CA 53.196 53.196 56.770 -3.574 RESID 204 (S): CB 61.597 61.597 65.887 -4.290 RESID 204 (S): H 8.031 8.031 8.340 -0.309 RESID 205 (I): N 126.202 126.202 123.678 2.524 RESID 205 (I): HA 4.587 4.587 4.709 -0.122 RESID 205 (I): CA 57.379 57.379 61.013 -3.634 RESID 205 (I): H 8.885 8.885 8.971 -0.086 RESID 206 (T): N 117.531 117.531 116.217 1.314 RESID 206 (T): HA 5.401 5.401 5.056 0.345 RESID 206 (T): CA 57.951 57.951 60.567 -2.616 RESID 206 (T): CB 69.033 69.033 70.518 -1.485 RESID 206 (T): H 8.191 8.191 8.206 -0.015 RESID 207 (E): N 125.429 125.429 123.634 1.795 RESID 207 (E): HA 4.665 4.665 4.734 -0.069 RESID 207 (E): CA 52.426 52.426 54.305 -1.879 RESID 207 (E): CB 31.341 31.341 33.313 -1.972 RESID 207 (E): H 9.087 9.087 8.362 0.725 RESID 208 (K): N 123.082 123.082 124.072 -0.990 RESID 208 (K): HA 5.125 5.125 4.757 0.368 RESID 208 (K): CA 52.331 52.331 55.625 -3.294 RESID 208 (K): CB 32.992 32.992 33.037 -0.045 RESID 208 (K): H 8.512 8.512 8.545 -0.033 RESID 209 (I): N 125.011 125.011 128.897 -3.886 RESID 209 (I): HA 4.402 4.402 4.395 0.007 RESID 209 (I): CA 56.865 56.865 60.757 -3.892 RESID 209 (I): CB 38.232 38.232 39.921 -1.689 RESID 209 (I): H 9.013 9.013 8.986 0.027 RESID 210 (Y): N 126.042 126.042 126.093 -0.051 RESID 210 (Y): HA 4.409 4.409 4.407 0.002 RESID 210 (Y): CA 58.038 58.038 59.324 -1.286 RESID 210 (Y): CB 35.578 35.578 39.117 -3.539 RESID 210 (Y): H 9.007 9.007 8.576 0.431 RESID 211 (V): N 122.127 122.127 123.978 -1.851 RESID 211 (V): HA 3.972 3.972 4.110 -0.138 RESID 211 (V): CA 56.961 56.961 60.638 -3.677 RESID 211 (V): CB 30.205 30.205 31.800 -1.595 RESID 211 (V): H 7.831 7.831 8.202 -0.371 RESID 212 (P): HA 5.042 5.042 4.761 0.281 RESID 212 (P): CA 60.929 60.929 62.807 -1.878 RESID 212 (P): CB 25.418 25.418 30.008 -4.590 RESID 213 (K): N 124.972 124.972 118.469 6.503 RESID 213 (K): HA 4.243 4.243 4.357 -0.114 RESID 213 (K): CA 55.431 55.431 59.013 -3.582 RESID 213 (K): CB 30.209 30.209 31.466 -1.257 RESID 213 (K): H 8.568 8.568 7.933 0.635 RESID 214 (N): N 115.132 115.132 115.534 -0.402 RESID 214 (N): HA 4.461 4.461 4.638 -0.177 RESID 214 (N): CA 52.661 52.661 55.037 -2.376 RESID 214 (N): CB 35.061 35.061 37.853 -2.792 RESID 214 (N): H 8.696 8.696 8.287 0.409 RESID 215 (E): N 118.788 118.788 117.810 0.978 RESID 215 (E): HA 3.974 3.974 4.243 -0.269 RESID 215 (E): CA 55.537 55.537 56.890 -1.353 RESID 215 (E): CB 28.048 28.048 30.528 -2.480 RESID 215 (E): H 7.708 7.708 8.229 -0.521 RESID 216 (Y): N 115.941 115.941 118.417 -2.476 RESID 216 (Y): HA 5.075 5.075 5.132 -0.057 RESID 216 (Y): CA 52.336 52.336 55.154 -2.818 RESID 216 (Y): CB 36.207 36.207 38.221 -2.014 RESID 216 (Y): H 7.333 7.333 7.513 -0.180 RESID 217 (P): HA 4.723 4.723 4.731 -0.008 RESID 217 (P): CB 29.600 29.600 32.309 -2.709 RESID 218 (D): N 116.369 116.369 116.501 -0.132 RESID 218 (D): HA 4.806 4.806 4.728 0.078 RESID 218 (D): CB 38.614 38.614 41.110 -2.496 RESID 218 (D): H 8.612 8.612 8.430 0.182 RESID 219 (Y): N 122.283 122.283 121.472 0.811 RESID 219 (Y): HA 4.200 4.200 4.503 -0.303 RESID 219 (Y): CA 55.811 55.811 58.009 -2.198 RESID 219 (Y): CB 37.281 37.281 40.697 -3.416 RESID 219 (Y): H 7.482 7.482 7.798 -0.316 RESID 220 (N): N 126.813 126.813 122.148 4.665 RESID 220 (N): HA 4.665 4.665 4.775 -0.110 RESID 220 (N): CA 48.256 48.256 51.037 -2.781 RESID 220 (N): CB 33.860 33.860 36.988 -3.128 RESID 220 (N): H 8.305 8.305 7.329 0.976 RESID 221 (F): N 124.085 124.085 120.585 3.500 RESID 221 (F): HA 4.009 4.009 4.425 -0.416 RESID 221 (F): CA 59.829 59.829 61.373 -1.544 RESID 221 (F): H 8.037 8.037 8.238 -0.201 RESID 222 (V): N 116.566 116.566 118.637 -2.071 RESID 222 (V): HA 3.094 3.094 3.741 -0.647 RESID 222 (V): CA 65.205 65.205 66.665 -1.460 RESID 222 (V): CB 29.151 29.151 31.252 -2.101 RESID 222 (V): H 8.198 8.198 7.968 0.230 RESID 223 (G): N 102.649 102.649 106.336 -3.687 RESID 223 (G): CA 43.339 43.339 46.420 -3.081 RESID 223 (G): H 7.674 7.674 7.690 -0.016 RESID 224 (R): N 119.227 119.227 121.575 -2.348 RESID 224 (R): HA 4.188 4.188 4.272 -0.084 RESID 224 (R): CA 54.847 54.847 57.154 -2.307 RESID 224 (R): H 6.626 6.626 7.380 -0.754 RESID 225 (I): N 116.401 116.401 118.179 -1.778 RESID 225 (I): HA 3.611 3.611 3.921 -0.310 RESID 225 (I): CA 60.810 60.810 63.110 -2.300 RESID 225 (I): CB 36.034 36.034 38.683 -2.649 RESID 225 (I): H 7.353 7.353 8.192 -0.839 RESID 226 (L): N 113.863 113.863 116.111 -2.248 RESID 226 (L): HA 3.817 3.817 4.246 -0.429 RESID 226 (L): CA 54.884 54.884 55.235 -0.351 RESID 226 (L): CB 38.696 38.696 42.664 -3.968 RESID 226 (L): H 7.466 7.466 7.389 0.077 RESID 227 (G): N 105.825 105.825 105.608 0.217 RESID 227 (G): CA 41.976 41.976 44.317 -2.341 RESID 227 (G): H 7.998 7.998 7.723 0.275 RESID 228 (P): HA 4.587 4.587 4.480 0.107 RESID 228 (P): CA 60.393 60.393 63.433 -3.040 RESID 228 (P): CB 28.263 28.263 31.668 -3.405 RESID 229 (R): N 122.741 122.741 122.365 0.376 RESID 229 (R): HA 4.157 4.157 3.873 0.284 RESID 229 (R): CA 53.711 53.711 56.804 -3.093 RESID 229 (R): H 11.042 11.042 9.028 2.014 RESID 230 (G): N 105.308 105.308 103.393 1.915 RESID 230 (G): CA 43.870 43.870 45.483 -1.613 RESID 230 (G): H 7.963 7.963 8.126 -0.163 RESID 231 (M): N 115.436 115.436 119.965 -4.529 RESID 231 (M): HA 4.060 4.060 4.088 -0.028 RESID 231 (M): CB 30.186 30.186 32.604 -2.418 RESID 231 (M): H 8.273 8.273 8.414 -0.141 RESID 232 (T): N 120.097 120.097 114.322 5.775 RESID 232 (T): HA 4.064 4.064 4.225 -0.161 RESID 232 (T): CA 64.205 64.205 65.920 -1.715 RESID 232 (T): CB 64.934 64.934 68.517 -3.583 RESID 232 (T): H 8.243 8.243 7.967 0.276 RESID 233 (A): N 128.050 128.050 124.984 3.066 RESID 233 (A): HA 3.983 3.983 4.184 -0.201 RESID 233 (A): CA 53.223 53.223 54.666 -1.443 RESID 233 (A): CB 15.405 15.405 18.555 -3.150 RESID 233 (A): H 7.596 7.596 7.671 -0.075 RESID 234 (K): N 116.387 116.387 118.687 -2.300 RESID 234 (K): HA 4.178 4.178 4.321 -0.143 RESID 234 (K): H 8.600 8.600 8.353 0.247 RESID 235 (Q): N 120.486 120.486 118.484 2.002 RESID 235 (Q): HA 3.995 3.995 4.105 -0.110 RESID 235 (Q): CA 56.028 56.028 58.374 -2.346 RESID 235 (Q): CB 25.560 25.560 28.718 -3.158 RESID 235 (Q): H 8.021 8.021 7.604 0.417 RESID 236 (L): N 121.862 121.862 121.181 0.681 RESID 236 (L): HA 4.255 4.255 4.209 0.046 RESID 236 (L): CA 55.757 55.757 57.332 -1.575 RESID 236 (L): CB 39.622 39.622 41.919 -2.296 RESID 236 (L): H 7.971 7.971 7.596 0.375 RESID 237 (E): N 122.004 122.004 117.591 4.413 RESID 237 (E): HA 4.174 4.174 4.330 -0.156 RESID 237 (E): CA 57.396 57.396 58.239 -0.843 RESID 237 (E): CB 27.425 27.425 29.449 -2.024 RESID 237 (E): H 8.571 8.571 8.017 0.554 RESID 238 (Q): N 120.043 120.043 117.759 2.284 RESID 238 (Q): HA 4.060 4.060 4.207 -0.147 RESID 238 (Q): CA 56.174 56.174 57.862 -1.688 RESID 238 (Q): CB 25.974 25.974 28.618 -2.644 RESID 238 (Q): H 8.168 8.168 7.617 0.551 RESID 239 (D): N 118.520 118.520 121.334 -2.814 RESID 239 (D): HA 4.489 4.489 4.531 -0.042 RESID 239 (D): CA 54.491 54.491 55.886 -1.395 RESID 239 (D): CB 38.590 38.590 41.327 -2.737 RESID 239 (D): H 8.830 8.830 8.031 0.799 RESID 240 (T): N 105.737 105.737 109.503 -3.766 RESID 240 (T): HA 4.462 4.462 4.516 -0.054 RESID 240 (T): CA 59.548 59.548 61.744 -2.196 RESID 240 (T): CB 70.045 70.045 69.959 0.086 RESID 240 (T): H 7.927 7.927 7.722 0.205 RESID 241 (G): N 111.220 111.220 110.433 0.787 RESID 241 (G): CA 43.996 43.996 46.144 -2.147 RESID 241 (G): H 8.273 8.273 7.865 0.408 RESID 242 (C): N 117.075 117.075 118.947 -1.872 RESID 242 (C): HA 4.975 4.975 4.670 0.305 RESID 242 (C): CA 55.698 55.698 58.466 -2.768 RESID 242 (C): H 7.609 7.609 7.513 0.096 RESID 243 (K): N 120.980 120.980 121.337 -0.357 RESID 243 (K): HA 4.628 4.628 4.498 0.130 RESID 243 (K): CA 52.337 52.337 54.852 -2.515 RESID 243 (K): CB 32.166 32.166 33.262 -1.096 RESID 243 (K): H 8.800 8.800 8.485 0.315 RESID 244 (I): N 124.101 124.101 124.439 -0.338 RESID 244 (I): HA 4.893 4.893 4.422 0.471 RESID 244 (I): CB 37.021 37.021 39.880 -2.859 RESID 244 (I): H 9.368 9.368 8.508 0.860 RESID 245 (M): N 124.778 124.778 127.450 -2.672 RESID 245 (M): HA 4.895 4.895 4.700 0.195 RESID 245 (M): CA 56.592 56.592 55.014 1.578 RESID 245 (M): H 8.938 8.938 8.455 0.483 RESID 246 (V): N 128.323 128.323 123.455 4.868 RESID 246 (V): HA 4.519 4.519 4.878 -0.359 RESID 246 (V): CA 60.826 60.826 61.117 -0.291 RESID 246 (V): CB 27.942 27.942 34.589 -6.647 RESID 246 (V): H 10.519 10.519 8.414 2.106 RESID 247 (R): N 131.251 131.251 125.247 6.004 RESID 247 (R): HA 4.564 4.564 4.822 -0.258 RESID 247 (R): CA 50.885 50.885 54.053 -3.168 RESID 247 (R): H 8.823 8.823 8.294 0.529 RESID 248 (G): CA 40.579 40.579 45.445 -4.866 RESID 248 (G): H 9.651 9.651 8.177 1.474 RESID 249 (K): N 121.902 121.902 120.010 1.892 RESID 249 (K): HA 4.175 4.175 4.432 -0.257 RESID 249 (K): CA 56.147 56.147 57.084 -0.937 RESID 249 (K): CB 30.081 30.081 32.266 -2.185 RESID 249 (K): H 9.021 9.021 8.019 1.002 RESID 250 (G): CA 42.573 42.573 46.012 -3.439 RESID 250 (G): H 9.642 9.642 8.901 0.741 RESID 251 (S): N 114.341 114.341 114.953 -0.612 RESID 251 (S): HA 4.010 4.010 4.280 -0.270 RESID 251 (S): CA 57.346 57.346 60.295 -2.950 RESID 251 (S): CB 60.867 60.867 63.672 -2.805 RESID 251 (S): H 8.394 8.394 7.983 0.411 RESID 252 (M): N 120.894 120.894 115.287 5.607 RESID 252 (M): HA 4.912 4.912 4.856 0.056 RESID 252 (M): CA 52.648 52.648 54.737 -2.089 RESID 252 (M): CB 31.516 31.516 35.317 -3.801 RESID 252 (M): H 8.069 8.069 7.358 0.711 RESID 253 (R): N 123.655 123.655 116.315 7.340 RESID 253 (R): HA 4.161 4.161 4.664 -0.503 RESID 253 (R): CA 55.130 55.130 56.078 -0.947 RESID 253 (R): CB 27.905 27.905 30.664 -2.759 RESID 253 (R): H 8.603 8.603 8.523 0.080 RESID 254 (D): N 118.471 118.471 123.559 -5.088 RESID 254 (D): CB 38.398 38.398 40.850 -2.452 RESID 254 (D): H 8.131 8.131 8.636 -0.505 RESID 255 (K): N 124.590 124.590 115.810 8.780 RESID 255 (K): HA 4.215 4.215 4.568 -0.353 RESID 255 (K): CA 55.313 55.313 56.319 -1.006 RESID 255 (K): CB 29.873 29.873 31.995 -2.122 RESID 255 (K): H 8.484 8.484 7.727 0.757 RESID 256 (S): N 116.799 116.799 117.816 -1.017 RESID 256 (S): HA 4.335 4.335 4.214 0.121 RESID 256 (S): CA 57.958 57.958 60.428 -2.470 RESID 256 (S): CB 60.238 60.238 63.410 -3.171 RESID 256 (S): H 8.425 8.425 8.490 -0.065 RESID 257 (K): N 123.862 123.862 115.744 8.118 RESID 257 (K): HA 4.135 4.135 4.547 -0.412 RESID 257 (K): CA 55.503 55.503 55.933 -0.430 RESID 257 (K): CB 30.002 30.002 32.245 -2.243 RESID 257 (K): H 7.896 7.896 7.732 0.164 RESID 258 (E): N 121.213 121.213 120.761 0.452 RESID 258 (E): HA 4.039 4.039 4.250 -0.211 RESID 258 (E): CB 27.541 27.541 30.426 -2.885 RESID 258 (E): H 8.088 8.088 8.073 0.015 RESID 259 (S): N 113.805 113.805 113.902 -0.097 RESID 259 (S): HA 4.180 4.180 4.567 -0.387 RESID 259 (S): CA 57.840 57.840 57.789 0.051 RESID 259 (S): CB 60.505 60.505 65.697 -5.192 RESID 259 (S): H 8.088 8.088 7.773 0.315 RESID 260 (A): N 122.760 122.760 123.527 -0.767 RESID 260 (A): HA 4.139 4.139 4.280 -0.141 RESID 260 (A): CA 50.798 50.798 51.767 -0.969 RESID 260 (A): CB 15.881 15.881 20.277 -4.396 RESID 260 (A): H 7.727 7.727 8.254 -0.527 RESID 263 (G): N 112.290 112.290 108.351 3.939 RESID 263 (G): CA 42.713 42.713 44.430 -1.717 RESID 263 (G): H 8.937 8.937 8.483 0.454 RESID 264 (K): N 120.287 120.287 119.987 0.300 RESID 264 (K): HA 4.361 4.361 4.384 -0.023 RESID 264 (K): CA 52.901 52.901 56.172 -3.272 RESID 264 (K): H 7.859 7.859 8.238 -0.379 RESID 265 (A): N 125.635 125.635 125.908 -0.273 RESID 265 (A): HA 4.207 4.207 4.454 -0.247 RESID 265 (A): CA 50.709 50.709 51.884 -1.175 RESID 265 (A): CB 15.840 15.840 21.911 -6.071 RESID 265 (A): H 8.433 8.433 8.337 0.096 RESID 266 (N): N 115.845 115.845 117.317 -1.472 RESID 266 (N): HA 4.576 4.576 4.468 0.108 RESID 266 (N): CA 52.589 52.589 54.495 -1.905 RESID 266 (N): CB 35.424 35.424 37.862 -2.438 RESID 266 (N): H 8.666 8.666 8.532 0.134 RESID 267 (W): N 120.265 120.265 113.527 6.738 RESID 267 (W): HA 4.581 4.581 5.056 -0.475 RESID 267 (W): CA 54.477 54.477 52.642 1.835 RESID 267 (W): CB 25.853 25.853 27.352 -1.499 RESID 267 (W): H 8.107 8.107 7.453 0.654 RESID 268 (E): N 117.073 117.073 121.510 -4.437 RESID 268 (E): HA 4.100 4.100 4.196 -0.096 RESID 268 (E): H 8.122 8.122 7.691 0.431 RESID 269 (H): N 117.078 117.078 117.596 -0.518 RESID 269 (H): HA 4.615 4.615 4.620 -0.005 RESID 269 (H): CA 54.621 54.621 55.855 -1.234 RESID 269 (H): CB 28.133 28.133 28.851 -0.718 RESID 269 (H): H 8.123 8.123 8.330 -0.207 RESID 270 (L): N 119.587 119.587 114.184 5.403 RESID 270 (L): HA 4.078 4.078 4.091 -0.013 RESID 270 (L): CA 53.396 53.396 55.483 -2.087 RESID 270 (L): H 7.414 7.414 8.068 -0.654 RESID 271 (E): N 116.068 116.068 115.782 0.286 RESID 271 (E): HA 4.426 4.426 4.286 0.140 RESID 271 (E): CA 53.353 53.353 55.954 -2.601 RESID 271 (E): CB 27.355 27.355 30.175 -2.820 RESID 271 (E): H 7.823 7.823 8.429 -0.606 RESID 272 (D): N 121.904 121.904 119.557 2.347 RESID 272 (D): HA 4.954 4.954 4.848 0.106 RESID 272 (D): CA 49.338 49.338 52.847 -3.509 RESID 272 (D): CB 40.693 40.693 43.481 -2.788 RESID 272 (D): H 8.203 8.203 7.883 0.320 RESID 273 (D): N 121.414 121.414 121.682 -0.268 RESID 273 (D): HA 4.834 4.834 4.755 0.079 RESID 273 (D): CA 52.365 52.365 54.435 -2.070 RESID 273 (D): CB 39.709 39.709 42.128 -2.419 RESID 273 (D): H 8.676 8.676 8.622 0.054 RESID 274 (L): N 122.979 122.979 121.077 1.902 RESID 274 (L): HA 4.630 4.630 4.451 0.179 RESID 274 (L): CA 54.081 54.081 56.148 -2.067 RESID 274 (L): CB 39.565 39.565 40.417 -0.852 RESID 274 (L): H 8.482 8.482 8.664 -0.182 RESID 275 (H): N 123.752 123.752 121.099 2.653 RESID 275 (H): HA 5.149 5.149 4.795 0.354 RESID 275 (H): CA 52.690 52.690 54.096 -1.405 RESID 275 (H): CB 28.687 28.687 33.063 -4.376 RESID 275 (H): H 9.203 9.203 8.995 0.208 RESID 276 (V): N 118.465 118.465 119.687 -1.222 RESID 276 (V): HA 4.609 4.609 4.755 -0.146 RESID 276 (V): CA 57.835 57.835 61.044 -3.209 RESID 276 (V): H 9.069 9.069 8.700 0.369 RESID 277 (L): N 127.820 127.820 125.666 2.154 RESID 277 (L): HA 5.139 5.139 5.549 -0.410 RESID 277 (L): CB 42.009 42.009 47.026 -5.017 RESID 277 (L): H 9.537 9.537 8.822 0.715 RESID 278 (V): N 124.227 124.227 122.930 1.297 RESID 278 (V): HA 4.855 4.855 4.875 -0.020 RESID 278 (V): CA 58.076 58.076 61.140 -3.064 RESID 278 (V): H 8.849 8.849 8.157 0.692 RESID 279 (Q): N 126.897 126.897 127.569 -0.672 RESID 279 (Q): HA 5.404 5.404 5.145 0.259 RESID 279 (Q): CA 51.082 51.082 54.552 -3.470 RESID 279 (Q): CB 30.449 30.449 31.991 -1.542 RESID 279 (Q): H 8.982 8.982 8.496 0.486 RESID 280 (C): N 125.882 125.882 122.589 3.293 RESID 280 (C): HA 4.689 4.689 4.857 -0.168 RESID 280 (C): CB 28.581 28.581 30.394 -1.813 RESID 280 (C): H 8.965 8.965 9.157 -0.192 RESID 281 (E): N 128.541 128.541 124.786 3.755 RESID 281 (E): HA 5.693 5.693 5.249 0.444 RESID 281 (E): CA 51.662 51.662 54.835 -3.173 RESID 281 (E): CB 29.476 29.476 33.279 -3.803 RESID 281 (E): H 8.419 8.419 8.665 -0.246 RESID 282 (D): N 124.692 124.692 121.735 2.957 RESID 282 (D): HA 4.723 4.723 4.877 -0.154 RESID 282 (D): CB 40.341 40.341 44.135 -3.794 RESID 282 (D): H 8.868 8.868 8.224 0.644 RESID 283 (T): N 112.725 112.725 113.322 -0.597 RESID 283 (T): HA 4.723 4.723 4.662 0.061 RESID 283 (T): CB 67.165 67.165 69.801 -2.636 RESID 283 (T): H 10.519 10.519 8.379 2.140 RESID 284 (E): N 122.988 122.988 120.880 2.108 RESID 284 (E): HA 3.999 3.999 3.951 0.048 RESID 284 (E): CA 57.597 57.597 59.087 -1.490 RESID 284 (E): CB 27.567 27.567 29.280 -1.713 RESID 284 (E): H 9.108 9.108 8.984 0.124 RESID 285 (N): N 113.320 113.320 112.889 0.431 RESID 285 (N): HA 4.562 4.562 4.828 -0.266 RESID 285 (N): CA 51.484 51.484 53.490 -2.006 RESID 285 (N): CB 34.389 34.389 39.131 -4.742 RESID 285 (N): H 8.281 8.281 8.243 0.038 RESID 286 (R): N 118.847 118.847 117.570 1.277 RESID 286 (R): HA 4.393 4.393 4.545 -0.152 RESID 286 (R): CA 54.707 54.707 56.288 -1.581 RESID 286 (R): H 7.847 7.847 7.753 0.094 RESID 287 (V): N 118.440 118.440 121.421 -2.981 RESID 287 (V): HA 3.697 3.697 3.673 0.024 RESID 287 (V): CA 63.027 63.027 65.057 -2.030 RESID 287 (V): CB 28.764 28.764 31.969 -3.205 RESID 287 (V): H 8.353 8.353 8.063 0.290 RESID 288 (H): N 119.101 119.101 118.184 0.917 RESID 288 (H): HA 4.285 4.285 4.326 -0.041 RESID 288 (H): CA 56.820 56.820 59.359 -2.539 RESID 288 (H): CB 25.934 25.934 29.380 -3.446 RESID 288 (H): H 8.090 8.090 8.107 -0.017 RESID 289 (I): N 121.103 121.103 120.261 0.842 RESID 289 (I): HA 3.738 3.738 3.755 -0.017 RESID 289 (I): CA 61.959 61.959 65.245 -3.286 RESID 289 (I): CB 35.986 35.986 37.662 -1.676 RESID 289 (I): H 7.320 7.320 8.004 -0.684 RESID 290 (K): N 120.504 120.504 119.250 1.254 RESID 290 (K): HA 4.010 4.010 4.086 -0.076 RESID 290 (K): CA 57.206 57.206 59.371 -2.165 RESID 290 (K): CB 31.015 31.015 32.343 -1.328 RESID 290 (K): H 7.804 7.804 7.545 0.259 RESID 291 (L): N 119.933 119.933 122.112 -2.179 RESID 291 (L): HA 4.102 4.102 4.079 0.023 RESID 291 (L): CA 55.616 55.616 57.679 -2.063 RESID 291 (L): CB 39.739 39.739 42.172 -2.433 RESID 291 (L): H 8.192 8.192 7.641 0.551 RESID 292 (Q): N 116.950 116.950 117.770 -0.820 RESID 292 (Q): HA 3.929 3.929 4.022 -0.093 RESID 292 (Q): CA 56.535 56.535 58.566 -2.031 RESID 292 (Q): CB 25.256 25.256 28.238 -2.982 RESID 292 (Q): H 8.014 8.014 8.530 -0.516 RESID 293 (A): N 120.597 120.597 121.238 -0.641 RESID 293 (A): HA 4.232 4.232 4.286 -0.054 RESID 293 (A): CA 52.279 52.279 54.487 -2.208 RESID 293 (A): CB 15.245 15.245 18.460 -3.215 RESID 293 (A): H 7.565 7.565 7.623 -0.058 RESID 294 (A): N 121.033 121.033 122.110 -1.077 RESID 294 (A): HA 4.073 4.073 4.029 0.044 RESID 294 (A): CA 53.013 53.013 55.024 -2.011 RESID 294 (A): CB 17.471 17.471 18.830 -1.359 RESID 294 (A): H 7.873 7.873 7.686 0.187 RESID 295 (L): N 118.354 118.354 116.350 2.004 RESID 295 (L): HA 3.811 3.811 4.135 -0.324 RESID 295 (L): CA 55.744 55.744 57.469 -1.725 RESID 295 (L): CB 38.901 38.901 40.931 -2.030 RESID 295 (L): H 8.913 8.913 8.110 0.803 RESID 296 (E): N 116.959 116.959 119.794 -2.835 RESID 296 (E): HA 3.962 3.962 4.022 -0.060 RESID 296 (E): CA 56.782 56.782 59.130 -2.348 RESID 296 (E): CB 26.745 26.745 29.090 -2.345 RESID 296 (E): H 7.982 7.982 7.999 -0.017 RESID 297 (Q): N 116.810 116.810 118.217 -1.407 RESID 297 (Q): HA 4.073 4.073 4.166 -0.093 RESID 297 (Q): CA 56.281 56.281 58.087 -1.806 RESID 297 (Q): H 7.362 7.362 7.632 -0.270 RESID 298 (V): N 119.803 119.803 115.836 3.967 RESID 298 (V): HA 3.473 3.473 3.871 -0.398 RESID 298 (V): CA 64.317 64.317 65.619 -1.302 RESID 298 (V): CB 28.926 28.926 31.784 -2.858 RESID 298 (V): H 8.416 8.416 7.579 0.837 RESID 299 (K): N 117.554 117.554 119.792 -2.238 RESID 299 (K): HA 3.733 3.733 4.132 -0.399 RESID 299 (K): CA 58.077 58.077 58.824 -0.747 RESID 299 (K): CB 29.544 29.544 32.080 -2.536 RESID 299 (K): H 8.618 8.618 7.908 0.710 RESID 300 (K): N 116.590 116.590 116.995 -0.405 RESID 300 (K): HA 4.040 4.040 4.209 -0.169 RESID 300 (K): CA 56.469 56.469 57.135 -0.666 RESID 300 (K): CB 29.910 29.910 32.557 -2.647 RESID 300 (K): H 7.196 7.196 7.638 -0.442 RESID 301 (L): N 117.551 117.551 117.895 -0.344 RESID 301 (L): HA 4.257 4.257 4.277 -0.020 RESID 301 (L): CA 53.245 53.245 54.817 -1.572 RESID 301 (L): CB 39.570 39.570 42.495 -2.925 RESID 301 (L): H 7.470 7.470 7.695 -0.225 RESID 302 (L): N 116.885 116.885 118.280 -1.395 RESID 302 (L): HA 4.376 4.376 4.464 -0.088 RESID 302 (L): CA 52.181 52.181 55.880 -3.699 RESID 302 (L): H 7.316 7.316 7.366 -0.050 RESID 303 (I): N 117.289 117.289 119.610 -2.321 RESID 303 (I): HA 4.313 4.313 4.245 0.068 RESID 303 (I): CA 55.028 55.028 57.679 -2.651 RESID 303 (I): CB 36.552 36.552 38.495 -1.943 RESID 303 (I): H 6.791 6.791 7.401 -0.610 RESID 304 (P): HA 3.586 3.586 4.354 -0.768 RESID 304 (P): CA 60.079 60.079 62.437 -2.358 RESID 304 (P): CB 28.980 28.980 31.968 -2.988 RESID 305 (A): N 126.481 126.481 120.767 5.714 RESID 305 (A): HA 4.576 4.576 4.755 -0.179 RESID 305 (A): CA 47.390 47.390 49.928 -2.538 RESID 305 (A): CB 15.595 15.595 19.353 -3.758 RESID 305 (A): H 7.742 7.742 8.423 -0.681 RESID 306 (P): HA 4.364 4.364 4.441 -0.077 RESID 306 (P): CA 60.735 60.735 62.377 -1.643 RESID 306 (P): CB 29.180 29.180 32.250 -3.070 RESID 307 (E): N 124.401 124.401 120.231 4.170 RESID 307 (E): HA 4.052 4.052 4.143 -0.091 RESID 307 (E): CA 55.918 55.918 57.230 -1.312 RESID 307 (E): CB 26.963 26.963 29.458 -2.495 RESID 307 (E): H 8.797 8.797 8.469 0.328 RESID 308 (G): N 112.042 112.042 112.293 -0.251 RESID 308 (G): CA 42.933 42.933 45.874 -2.941 RESID 308 (G): H 8.135 8.135 8.991 -0.856 RESID 309 (T): N 108.826 108.826 109.660 -0.834 RESID 309 (T): CB 67.931 67.931 70.160 -2.229 RESID 309 (T): H 7.881 7.881 7.461 0.420 RESID 310 (D): N 123.569 123.569 123.004 0.565 RESID 310 (D): HA 4.441 4.441 4.845 -0.404 RESID 310 (D): CB 38.174 38.174 40.642 -2.468 RESID 310 (D): H 8.454 8.454 8.276 0.178 RESID 311 (E): N 126.501 126.501 122.403 4.098 RESID 311 (E): HA 4.140 4.140 4.150 -0.010 RESID 311 (E): CA 55.684 55.684 58.391 -2.707 RESID 311 (E): CB 27.055 27.055 29.453 -2.398 RESID 311 (E): H 8.288 8.288 8.667 -0.379 RESID 312 (L): N 119.889 119.889 119.073 0.816 RESID 312 (L): HA 4.142 4.142 4.194 -0.052 RESID 312 (L): CA 55.352 55.352 56.738 -1.386 RESID 312 (L): CB 38.195 38.195 41.663 -3.468 RESID 312 (L): H 8.069 8.069 7.915 0.154 RESID 313 (K): N 122.866 122.866 112.906 9.960 RESID 313 (K): HA 4.306 4.306 4.707 -0.401 RESID 313 (K): CA 56.044 56.044 56.104 -0.060 RESID 313 (K): H 7.651 7.651 7.587 0.064 RESID 314 (R): N 118.632 118.632 121.073 -2.441 RESID 314 (R): HA 3.682 3.682 4.239 -0.557 RESID 314 (R): CA 58.003 58.003 58.777 -0.774 RESID 314 (R): CB 27.229 27.229 30.794 -3.565 RESID 314 (R): H 7.833 7.833 7.650 0.183 RESID 315 (K): N 117.264 117.264 119.115 -1.851 RESID 315 (K): HA 3.978 3.978 4.163 -0.185 RESID 315 (K): CB 29.905 29.905 31.876 -1.971 RESID 315 (K): H 7.876 7.876 8.094 -0.218 RESID 316 (Q): N 120.021 120.021 118.907 1.114 RESID 316 (Q): HA 3.968 3.968 4.132 -0.164 RESID 316 (Q): CA 56.546 56.546 58.685 -2.139 RESID 316 (Q): H 8.238 8.238 8.426 -0.188 RESID 317 (L): N 116.959 116.959 119.076 -2.117 RESID 317 (L): HA 3.764 3.764 4.174 -0.410 RESID 317 (L): CA 54.973 54.973 56.585 -1.612 RESID 317 (L): H 8.283 8.283 7.682 0.601 RESID 318 (M): N 123.694 123.694 119.567 4.127 RESID 318 (M): HA 3.978 3.978 4.172 -0.194 RESID 318 (M): CB 30.412 30.412 32.505 -2.093 RESID 318 (M): H 8.317 8.317 7.627 0.690 RESID 319 (E): N 120.068 120.068 119.951 0.117 RESID 319 (E): HA 3.782 3.782 4.077 -0.295 RESID 319 (E): CA 57.181 57.181 58.604 -1.423 RESID 319 (E): CB 26.155 26.155 29.365 -3.210 RESID 319 (E): H 8.502 8.502 7.634 0.868 RESID 320 (L): N 118.718 118.718 120.081 -1.363 RESID 320 (L): HA 3.805 3.805 4.101 -0.296 RESID 320 (L): CA 54.995 54.995 57.808 -2.813 RESID 320 (L): CB 40.486 40.486 41.866 -1.380 RESID 320 (L): H 8.579 8.579 8.027 0.552 RESID 321 (A): N 119.375 119.375 119.946 -0.571 RESID 321 (A): HA 4.134 4.134 4.605 -0.471 RESID 321 (A): CA 51.017 51.017 54.218 -3.201 RESID 321 (A): CB 14.921 14.921 18.376 -3.455 RESID 321 (A): H 6.929 6.929 7.565 -0.636 RESID 322 (I): N 120.169 120.169 118.127 2.042 RESID 322 (I): HA 3.640 3.640 3.880 -0.239 RESID 322 (I): CA 62.712 62.712 62.395 0.317 RESID 322 (I): CB 35.126 35.126 37.136 -2.010 RESID 322 (I): H 7.952 7.952 7.246 0.706 RESID 323 (I): N 121.418 121.418 119.911 1.507 RESID 323 (I): HA 3.723 3.723 3.820 -0.097 RESID 323 (I): CA 62.690 62.690 64.073 -1.383 RESID 323 (I): CB 35.749 35.749 38.471 -2.722 RESID 323 (I): H 8.109 8.109 7.641 0.468 RESID 324 (N): N 116.480 116.480 117.403 -0.923 RESID 324 (N): HA 4.727 4.727 4.768 -0.041 RESID 324 (N): CB 36.180 36.180 38.606 -2.426 RESID 324 (N): H 8.458 8.458 8.011 0.447 RESID 325 (G): N 109.407 109.407 107.861 1.546 RESID 325 (G): CA 44.010 44.010 45.776 -1.766 RESID 325 (G): H 7.910 7.910 7.810 0.100 RESID 326 (T): N 110.674 110.674 116.955 -6.281 RESID 326 (T): HA 4.574 4.574 4.473 0.101 RESID 326 (T): CA 57.906 57.906 61.139 -3.232 RESID 326 (T): H 8.757 8.757 8.305 0.452 RESID 327 (Y): N 122.917 122.917 120.387 2.530 RESID 327 (Y): HA 4.263 4.263 4.352 -0.089 RESID 327 (Y): CA 56.562 56.562 57.550 -0.988 RESID 327 (Y): CB 36.024 36.024 38.583 -2.559 RESID 327 (Y): H 7.366 7.366 7.633 -0.267 RESID 328 (R): N 130.680 130.680 121.592 9.088 RESID 328 (R): HA 4.586 4.586 4.491 0.095 RESID 328 (R): CA 49.939 49.939 53.331 -3.392 RESID 328 (R): CB 28.483 28.483 31.650 -3.167 RESID 328 (R): H 9.161 9.161 8.770 0.391 RESID 329 (P): HA 4.229 4.229 4.619 -0.390 RESID 329 (P): CA 60.011 60.011 62.869 -2.858 RESID 329 (P): CB 29.053 29.053 30.949 -1.896 RESID 330 (M): N 122.104 122.104 120.878 1.226 RESID 330 (M): HA 4.407 4.407 4.378 0.029 RESID 330 (M): CA 52.812 52.812 55.145 -2.333 RESID 330 (M): CB 30.785 30.785 32.643 -1.858 RESID 330 (M): H 8.246 8.246 7.781 0.465 RESID 331 (K): N 122.697 122.697 123.851 -1.154 RESID 331 (K): HA 4.313 4.313 4.337 -0.024 RESID 331 (K): CA 53.539 53.539 56.206 -2.667 RESID 331 (K): CB 30.620 30.620 33.062 -2.442 RESID 331 (K): H 8.243 8.243 8.345 -0.102 RESID 332 (S): N 118.967 118.967 120.000 -1.033 RESID 332 (S): HA 4.728 4.728 4.740 -0.012 RESID 332 (S): CB 60.800 60.800 63.498 -2.699 RESID 332 (S): H 8.342 8.342 8.355 -0.013 RESID 333 (P): HA 4.436 4.436 4.462 -0.026 RESID 333 (P): CA 60.532 60.532 63.212 -2.680 RESID 333 (P): CB 29.365 29.365 32.286 -2.921 RESID 334 (N): N 119.781 119.781 120.156 -0.375 RESID 334 (N): HA 4.942 4.942 4.918 0.024 RESID 334 (N): CA 48.632 48.632 51.953 -3.321 RESID 334 (N): CB 36.141 36.141 39.626 -3.485 RESID 334 (N): H 8.350 8.350 8.317 0.033 RESID 335 (P): HA 4.397 4.397 4.459 -0.062 RESID 335 (P): CA 60.840 60.840 62.931 -2.091 N HA C CA CB H RESID 197 (E): 1.856 -0.020 ----- -2.483 -3.165 0.100 RESID 198 (P): ----- -0.053 ----- -1.275 -3.031 ----- RESID 199 (A): -0.247 0.267 ----- -2.881 -0.500 -1.027 RESID 200 (G): 4.332 ----- ----- -3.218 ----- 0.244 RESID 201 (D): -0.006 -0.284 ----- -0.713 -3.070 0.771 RESID 202 (M): -0.908 -0.349 ----- -1.435 -2.033 0.202 RESID 203 (I): 0.297 0.058 ----- -1.360 -1.455 -0.103 RESID 204 (S): -1.697 -0.040 ----- -3.574 -4.290 -0.309 RESID 205 (I): 2.524 -0.122 ----- -3.634 ----- -0.086 RESID 206 (T): 1.314 0.345 ----- -2.616 -1.485 -0.015 RESID 207 (E): 1.795 -0.069 ----- -1.879 -1.972 0.725 RESID 208 (K): -0.990 0.368 ----- -3.294 -0.045 -0.033 RESID 209 (I): -3.886 0.007 ----- -3.892 -1.689 0.027 RESID 210 (Y): -0.051 0.002 ----- -1.286 -3.539 0.431 RESID 211 (V): -1.851 -0.138 ----- -3.677 -1.595 -0.371 RESID 212 (P): ----- 0.281 ----- -1.878 -4.590 ----- RESID 213 (K): 6.503 -0.114 ----- -3.582 -1.257 0.635 RESID 214 (N): -0.402 -0.177 ----- -2.376 -2.792 0.409 RESID 215 (E): 0.978 -0.269 ----- -1.353 -2.480 -0.521 RESID 216 (Y): -2.476 -0.057 ----- -2.818 -2.014 -0.180 RESID 217 (P): ----- -0.008 ----- ----- -2.709 ----- RESID 218 (D): -0.132 0.078 ----- ----- -2.496 0.182 RESID 219 (Y): 0.811 -0.303 ----- -2.198 -3.416 -0.316 RESID 220 (N): 4.665 -0.110 ----- -2.781 -3.128 0.976 RESID 221 (F): 3.500 -0.416 ----- -1.544 ----- -0.201 RESID 222 (V): -2.071 -0.647 ----- -1.460 -2.101 0.230 RESID 223 (G): -3.687 ----- ----- -3.081 ----- -0.016 RESID 224 (R): -2.348 -0.084 ----- -2.307 ----- -0.754 RESID 225 (I): -1.778 -0.310 ----- -2.300 -2.649 -0.839 RESID 226 (L): -2.248 -0.429 ----- -0.351 -3.968 0.077 RESID 227 (G): 0.217 ----- ----- -2.341 ----- 0.275 RESID 228 (P): ----- 0.107 ----- -3.040 -3.405 ----- RESID 229 (R): 0.376 0.284 ----- -3.093 ----- 2.014 RESID 230 (G): 1.915 ----- ----- -1.613 ----- -0.163 RESID 231 (M): -4.529 -0.028 ----- ----- -2.418 -0.141 RESID 232 (T): 5.775 -0.161 ----- -1.715 -3.583 0.276 RESID 233 (A): 3.066 -0.201 ----- -1.443 -3.150 -0.075 RESID 234 (K): -2.300 -0.143 ----- ----- ----- 0.247 RESID 235 (Q): 2.002 -0.110 ----- -2.346 -3.158 0.417 RESID 236 (L): 0.681 0.046 ----- -1.575 -2.296 0.375 RESID 237 (E): 4.413 -0.156 ----- -0.843 -2.024 0.554 RESID 238 (Q): 2.284 -0.147 ----- -1.688 -2.644 0.551 RESID 239 (D): -2.814 -0.042 ----- -1.395 -2.737 0.799 RESID 240 (T): -3.766 -0.054 ----- -2.196 0.086 0.205 RESID 241 (G): 0.787 ----- ----- -2.147 ----- 0.408 RESID 242 (C): -1.872 0.305 ----- -2.768 ----- 0.096 RESID 243 (K): -0.357 0.130 ----- -2.515 -1.096 0.315 RESID 244 (I): -0.338 0.471 ----- ----- -2.859 0.860 RESID 245 (M): -2.672 0.195 ----- 1.578 ----- 0.483 RESID 246 (V): 4.868 -0.359 ----- -0.291 -6.647 2.106 RESID 247 (R): 6.004 -0.258 ----- -3.168 ----- 0.529 RESID 248 (G): ----- ----- ----- -4.866 ----- 1.474 RESID 249 (K): 1.892 -0.257 ----- -0.937 -2.185 1.002 RESID 250 (G): ----- ----- ----- -3.439 ----- 0.741 RESID 251 (S): -0.612 -0.270 ----- -2.950 -2.805 0.411 RESID 252 (M): 5.607 0.056 ----- -2.089 -3.801 0.711 RESID 253 (R): 7.340 -0.503 ----- -0.947 -2.759 0.080 RESID 254 (D): -5.088 ----- ----- ----- -2.452 -0.505 RESID 255 (K): 8.780 -0.353 ----- -1.006 -2.122 0.757 RESID 256 (S): -1.017 0.121 ----- -2.470 -3.171 -0.065 RESID 257 (K): 8.118 -0.412 ----- -0.430 -2.243 0.164 RESID 258 (E): 0.452 -0.211 ----- ----- -2.885 0.015 RESID 259 (S): -0.097 -0.387 ----- 0.051 -5.192 0.315 RESID 260 (A): -0.767 -0.141 ----- -0.969 -4.396 -0.527 RESID 263 (G): 3.939 ----- ----- -1.717 ----- 0.454 RESID 264 (K): 0.300 -0.023 ----- -3.272 ----- -0.379 RESID 265 (A): -0.273 -0.247 ----- -1.175 -6.071 0.096 RESID 266 (N): -1.472 0.108 ----- -1.905 -2.438 0.134 RESID 267 (W): 6.738 -0.475 ----- 1.835 -1.499 0.654 RESID 268 (E): -4.437 -0.096 ----- ----- ----- 0.431 RESID 269 (H): -0.518 -0.005 ----- -1.234 -0.718 -0.207 RESID 270 (L): 5.403 -0.013 ----- -2.087 ----- -0.654 RESID 271 (E): 0.286 0.140 ----- -2.601 -2.820 -0.606 RESID 272 (D): 2.347 0.106 ----- -3.509 -2.788 0.320 RESID 273 (D): -0.268 0.079 ----- -2.070 -2.419 0.054 RESID 274 (L): 1.902 0.179 ----- -2.067 -0.852 -0.182 RESID 275 (H): 2.653 0.354 ----- -1.405 -4.376 0.208 RESID 276 (V): -1.222 -0.146 ----- -3.209 ----- 0.369 RESID 277 (L): 2.154 -0.410 ----- ----- -5.017 0.715 RESID 278 (V): 1.297 -0.020 ----- -3.064 ----- 0.692 RESID 279 (Q): -0.672 0.259 ----- -3.470 -1.542 0.486 RESID 280 (C): 3.293 -0.168 ----- ----- -1.813 -0.192 RESID 281 (E): 3.755 0.444 ----- -3.173 -3.803 -0.246 RESID 282 (D): 2.957 -0.154 ----- ----- -3.794 0.644 RESID 283 (T): -0.597 0.061 ----- ----- -2.636 2.140 RESID 284 (E): 2.108 0.048 ----- -1.490 -1.713 0.124 RESID 285 (N): 0.431 -0.266 ----- -2.006 -4.742 0.038 RESID 286 (R): 1.277 -0.152 ----- -1.581 ----- 0.094 RESID 287 (V): -2.981 0.024 ----- -2.030 -3.205 0.290 RESID 288 (H): 0.917 -0.041 ----- -2.539 -3.446 -0.017 RESID 289 (I): 0.842 -0.017 ----- -3.286 -1.676 -0.684 RESID 290 (K): 1.254 -0.076 ----- -2.165 -1.328 0.259 RESID 291 (L): -2.179 0.023 ----- -2.063 -2.433 0.551 RESID 292 (Q): -0.820 -0.093 ----- -2.031 -2.982 -0.516 RESID 293 (A): -0.641 -0.054 ----- -2.208 -3.215 -0.058 RESID 294 (A): -1.077 0.044 ----- -2.011 -1.359 0.187 RESID 295 (L): 2.004 -0.324 ----- -1.725 -2.030 0.803 RESID 296 (E): -2.835 -0.060 ----- -2.348 -2.345 -0.017 RESID 297 (Q): -1.407 -0.093 ----- -1.806 ----- -0.270 RESID 298 (V): 3.967 -0.398 ----- -1.302 -2.858 0.837 RESID 299 (K): -2.238 -0.399 ----- -0.747 -2.536 0.710 RESID 300 (K): -0.405 -0.169 ----- -0.666 -2.647 -0.442 RESID 301 (L): -0.344 -0.020 ----- -1.572 -2.925 -0.225 RESID 302 (L): -1.395 -0.088 ----- -3.699 ----- -0.050 RESID 303 (I): -2.321 0.068 ----- -2.651 -1.943 -0.610 RESID 304 (P): ----- -0.768 ----- -2.358 -2.988 ----- RESID 305 (A): 5.714 -0.179 ----- -2.538 -3.758 -0.681 RESID 306 (P): ----- -0.077 ----- -1.643 -3.070 ----- RESID 307 (E): 4.170 -0.091 ----- -1.312 -2.495 0.328 RESID 308 (G): -0.251 ----- ----- -2.941 ----- -0.856 RESID 309 (T): -0.834 ----- ----- ----- -2.229 0.420 RESID 310 (D): 0.565 -0.404 ----- ----- -2.468 0.178 RESID 311 (E): 4.098 -0.010 ----- -2.707 -2.398 -0.379 RESID 312 (L): 0.816 -0.052 ----- -1.386 -3.468 0.154 RESID 313 (K): 9.960 -0.401 ----- -0.060 ----- 0.064 RESID 314 (R): -2.441 -0.557 ----- -0.774 -3.565 0.183 RESID 315 (K): -1.851 -0.185 ----- ----- -1.971 -0.218 RESID 316 (Q): 1.114 -0.164 ----- -2.139 ----- -0.188 RESID 317 (L): -2.117 -0.410 ----- -1.612 ----- 0.601 RESID 318 (M): 4.127 -0.194 ----- ----- -2.093 0.690 RESID 319 (E): 0.117 -0.295 ----- -1.423 -3.210 0.868 RESID 320 (L): -1.363 -0.296 ----- -2.813 -1.380 0.552 RESID 321 (A): -0.571 -0.471 ----- -3.201 -3.455 -0.636 RESID 322 (I): 2.042 -0.239 ----- 0.317 -2.010 0.706 RESID 323 (I): 1.507 -0.097 ----- -1.383 -2.722 0.468 RESID 324 (N): -0.923 -0.041 ----- ----- -2.426 0.447 RESID 325 (G): 1.546 ----- ----- -1.766 ----- 0.100 RESID 326 (T): -6.281 0.101 ----- -3.232 ----- 0.452 RESID 327 (Y): 2.530 -0.089 ----- -0.988 -2.559 -0.267 RESID 328 (R): 9.088 0.095 ----- -3.392 -3.167 0.391 RESID 329 (P): ----- -0.390 ----- -2.858 -1.896 ----- RESID 330 (M): 1.226 0.029 ----- -2.333 -1.858 0.465 RESID 331 (K): -1.154 -0.024 ----- -2.667 -2.442 -0.102 RESID 332 (S): -1.033 -0.012 ----- ----- -2.699 -0.013 RESID 333 (P): ----- -0.026 ----- -2.680 -2.921 ----- RESID 334 (N): -0.375 0.024 ----- -3.321 -3.485 0.033 RESID 335 (P): ----- -0.062 ----- -2.091 ----- ----- DATA CS_STAT_INFO N RMS: 3.100 ppm Count: 126 Average Difference: -0.740 +/- 3.022 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 145 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: 2.327 ppm Count: 120 Average Difference: 2.069 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 2.890 ppm Count: 107 Average Difference: 2.680 +/- 1.087 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 128 Average Difference: -0.192 +/- 0.538 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 196 (P): HA 4.520 4.520 4.571 -0.051 RESID 196 (P): CA 59.450 59.450 62.430 -2.980 RESID 196 (P): CB 29.740 29.740 32.670 -2.930 RESID 197 (E): N 120.775 120.775 119.609 1.166 RESID 197 (E): HA 4.403 4.403 4.408 -0.005 RESID 197 (E): CA 52.272 52.272 54.901 -2.629 RESID 197 (E): CB 26.014 26.014 29.582 -3.568 RESID 197 (E): H 8.420 8.420 8.414 0.006 RESID 198 (P): HA 4.293 4.293 4.235 0.058 RESID 198 (P): CA 61.523 61.523 63.301 -1.778 RESID 198 (P): CB 29.844 29.844 32.138 -2.294 RESID 199 (A): N 123.905 123.905 124.102 -0.197 RESID 199 (A): HA 4.548 4.548 4.278 0.270 RESID 199 (A): CA 49.701 49.701 52.923 -3.222 RESID 199 (A): CB 18.693 18.693 19.373 -0.680 RESID 199 (A): H 7.598 7.598 8.459 -0.861 RESID 200 (G): N 109.462 109.462 105.990 3.472 RESID 200 (G): CA 41.807 41.807 45.096 -3.289 RESID 200 (G): H 8.490 8.490 8.383 0.107 RESID 201 (D): N 119.091 119.091 118.656 0.435 RESID 201 (D): HA 4.594 4.594 4.674 -0.080 RESID 201 (D): CA 51.689 51.689 52.797 -1.109 RESID 201 (D): CB 39.128 39.128 42.691 -3.563 RESID 201 (D): H 8.568 8.568 7.806 0.762 RESID 202 (M): N 119.572 119.572 119.539 0.033 RESID 202 (M): HA 4.245 4.245 4.471 -0.226 RESID 202 (M): CA 53.090 53.090 54.960 -1.870 RESID 202 (M): CB 30.395 30.395 33.439 -3.044 RESID 202 (M): H 8.448 8.448 8.356 0.092 RESID 203 (I): N 123.952 123.952 126.433 -2.481 RESID 203 (I): HA 4.514 4.514 4.501 0.013 RESID 203 (I): CA 57.199 57.199 58.547 -1.348 RESID 203 (I): CB 38.868 38.868 41.085 -2.217 RESID 203 (I): H 8.761 8.761 8.772 -0.011 RESID 204 (S): N 116.306 116.306 117.357 -1.051 RESID 204 (S): HA 5.443 5.443 5.405 0.038 RESID 204 (S): CA 53.196 53.196 56.914 -3.718 RESID 204 (S): CB 61.597 61.597 65.546 -3.950 RESID 204 (S): H 8.031 8.031 8.364 -0.333 RESID 205 (I): N 126.202 126.202 123.750 2.452 RESID 205 (I): HA 4.587 4.587 4.643 -0.056 RESID 205 (I): CA 57.379 57.379 60.828 -3.449 RESID 205 (I): H 8.885 8.885 9.084 -0.199 RESID 206 (T): N 117.531 117.531 116.382 1.149 RESID 206 (T): HA 5.401 5.401 5.071 0.330 RESID 206 (T): CA 57.951 57.951 60.785 -2.834 RESID 206 (T): CB 69.033 69.033 70.259 -1.226 RESID 206 (T): H 8.191 8.191 8.161 0.030 RESID 207 (E): N 125.429 125.429 123.879 1.550 RESID 207 (E): HA 4.665 4.665 4.771 -0.106 RESID 207 (E): CA 52.426 52.426 54.599 -2.174 RESID 207 (E): CB 31.341 31.341 33.322 -1.981 RESID 207 (E): H 9.087 9.087 8.413 0.674 RESID 208 (K): N 123.082 123.082 123.716 -0.634 RESID 208 (K): HA 5.125 5.125 5.005 0.120 RESID 208 (K): CA 52.331 52.331 55.386 -3.055 RESID 208 (K): CB 32.992 32.992 33.754 -0.762 RESID 208 (K): H 8.512 8.512 8.555 -0.043 RESID 209 (I): N 125.011 125.011 126.152 -1.141 RESID 209 (I): HA 4.402 4.402 4.457 -0.055 RESID 209 (I): CA 56.865 56.865 59.354 -2.489 RESID 209 (I): CB 38.232 38.232 38.915 -0.683 RESID 209 (I): H 9.013 9.013 9.088 -0.075 RESID 210 (Y): N 126.042 126.042 127.108 -1.066 RESID 210 (Y): HA 4.409 4.409 4.396 0.013 RESID 210 (Y): CA 58.038 58.038 59.251 -1.213 RESID 210 (Y): CB 35.578 35.578 39.229 -3.651 RESID 210 (Y): H 9.007 9.007 8.745 0.262 RESID 211 (V): N 122.127 122.127 123.450 -1.323 RESID 211 (V): HA 3.972 3.972 3.985 -0.013 RESID 211 (V): CA 56.961 56.961 60.219 -3.258 RESID 211 (V): CB 30.205 30.205 32.054 -1.849 RESID 211 (V): H 7.831 7.831 8.268 -0.437 RESID 212 (P): HA 5.042 5.042 4.601 0.441 RESID 212 (P): CA 60.929 60.929 62.589 -1.660 RESID 212 (P): CB 25.418 25.418 29.962 -4.545 RESID 213 (K): N 124.972 124.972 119.948 5.024 RESID 213 (K): HA 4.243 4.243 4.444 -0.201 RESID 213 (K): CA 55.431 55.431 59.008 -3.577 RESID 213 (K): CB 30.209 30.209 31.293 -1.084 RESID 213 (K): H 8.568 8.568 7.719 0.849 RESID 214 (N): N 115.132 115.132 116.839 -1.707 RESID 214 (N): HA 4.461 4.461 4.662 -0.201 RESID 214 (N): CA 52.661 52.661 55.092 -2.431 RESID 214 (N): CB 35.061 35.061 37.880 -2.818 RESID 214 (N): H 8.696 8.696 8.507 0.189 RESID 215 (E): N 118.788 118.788 116.883 1.905 RESID 215 (E): HA 3.974 3.974 4.234 -0.260 RESID 215 (E): CA 55.537 55.537 56.898 -1.361 RESID 215 (E): CB 28.048 28.048 30.174 -2.126 RESID 215 (E): H 7.708 7.708 8.061 -0.353 RESID 216 (Y): N 115.941 115.941 118.183 -2.242 RESID 216 (Y): HA 5.075 5.075 5.119 -0.044 RESID 216 (Y): CA 52.336 52.336 55.151 -2.814 RESID 216 (Y): CB 36.207 36.207 38.310 -2.103 RESID 216 (Y): H 7.333 7.333 7.496 -0.163 RESID 217 (P): HA 4.723 4.723 4.722 0.001 RESID 217 (P): CB 29.600 29.600 32.303 -2.703 RESID 218 (D): N 116.369 116.369 116.534 -0.165 RESID 218 (D): HA 4.806 4.806 4.720 0.086 RESID 218 (D): CB 38.614 38.614 41.072 -2.458 RESID 218 (D): H 8.612 8.612 8.399 0.213 RESID 219 (Y): N 122.283 122.283 121.593 0.690 RESID 219 (Y): HA 4.200 4.200 4.476 -0.276 RESID 219 (Y): CA 55.811 55.811 57.988 -2.177 RESID 219 (Y): CB 37.281 37.281 40.424 -3.143 RESID 219 (Y): H 7.482 7.482 7.768 -0.286 RESID 220 (N): N 126.813 126.813 123.053 3.760 RESID 220 (N): HA 4.665 4.665 4.743 -0.078 RESID 220 (N): CA 48.256 48.256 50.946 -2.690 RESID 220 (N): CB 33.860 33.860 37.473 -3.613 RESID 220 (N): H 8.305 8.305 7.306 0.999 RESID 221 (F): N 124.085 124.085 122.787 1.298 RESID 221 (F): HA 4.009 4.009 4.498 -0.489 RESID 221 (F): CA 59.829 59.829 60.821 -0.992 RESID 221 (F): H 8.037 8.037 8.609 -0.572 RESID 222 (V): N 116.566 116.566 119.353 -2.787 RESID 222 (V): HA 3.094 3.094 3.744 -0.650 RESID 222 (V): CA 65.205 65.205 65.954 -0.749 RESID 222 (V): CB 29.151 29.151 30.642 -1.491 RESID 222 (V): H 8.198 8.198 8.158 0.040 RESID 223 (G): N 102.649 102.649 106.379 -3.730 RESID 223 (G): CA 43.339 43.339 46.569 -3.230 RESID 223 (G): H 7.674 7.674 8.443 -0.769 RESID 224 (R): N 119.227 119.227 119.891 -0.664 RESID 224 (R): HA 4.188 4.188 4.223 -0.035 RESID 224 (R): CA 54.847 54.847 57.502 -2.655 RESID 224 (R): H 6.626 6.626 7.263 -0.637 RESID 225 (I): N 116.401 116.401 118.467 -2.066 RESID 225 (I): HA 3.611 3.611 3.920 -0.309 RESID 225 (I): CA 60.810 60.810 63.227 -2.417 RESID 225 (I): CB 36.034 36.034 38.672 -2.638 RESID 225 (I): H 7.353 7.353 8.267 -0.914 RESID 226 (L): N 113.863 113.863 116.093 -2.230 RESID 226 (L): HA 3.817 3.817 4.261 -0.444 RESID 226 (L): CA 54.884 54.884 55.249 -0.365 RESID 226 (L): CB 38.696 38.696 42.561 -3.865 RESID 226 (L): H 7.466 7.466 7.443 0.023 RESID 227 (G): N 105.825 105.825 105.804 0.021 RESID 227 (G): CA 41.976 41.976 44.371 -2.395 RESID 227 (G): H 7.998 7.998 7.557 0.441 RESID 228 (P): HA 4.587 4.587 4.522 0.065 RESID 228 (P): CA 60.393 60.393 63.395 -3.002 RESID 228 (P): CB 28.263 28.263 31.679 -3.416 RESID 229 (R): N 122.741 122.741 121.595 1.146 RESID 229 (R): HA 4.157 4.157 3.932 0.226 RESID 229 (R): CA 53.711 53.711 56.832 -3.121 RESID 229 (R): H 11.042 11.042 8.987 2.055 RESID 230 (G): N 105.308 105.308 104.095 1.213 RESID 230 (G): CA 43.870 43.870 45.702 -1.832 RESID 230 (G): H 7.963 7.963 8.029 -0.066 RESID 231 (M): N 115.436 115.436 119.701 -4.265 RESID 231 (M): HA 4.060 4.060 4.143 -0.083 RESID 231 (M): CB 30.186 30.186 32.641 -2.455 RESID 231 (M): H 8.273 8.273 8.416 -0.143 RESID 232 (T): N 120.097 120.097 115.114 4.983 RESID 232 (T): HA 4.064 4.064 4.284 -0.220 RESID 232 (T): CA 64.205 64.205 65.768 -1.563 RESID 232 (T): CB 64.934 64.934 68.573 -3.639 RESID 232 (T): H 8.243 8.243 7.796 0.447 RESID 233 (A): N 128.050 128.050 124.999 3.051 RESID 233 (A): HA 3.983 3.983 4.208 -0.225 RESID 233 (A): CA 53.223 53.223 54.745 -1.522 RESID 233 (A): CB 15.405 15.405 18.519 -3.114 RESID 233 (A): H 7.596 7.596 7.347 0.249 RESID 234 (K): N 116.387 116.387 118.597 -2.210 RESID 234 (K): HA 4.178 4.178 4.030 0.148 RESID 234 (K): H 8.600 8.600 8.281 0.319 RESID 235 (Q): N 120.486 120.486 119.191 1.295 RESID 235 (Q): HA 3.995 3.995 4.111 -0.116 RESID 235 (Q): CA 56.028 56.028 58.670 -2.642 RESID 235 (Q): CB 25.560 25.560 28.775 -3.215 RESID 235 (Q): H 8.021 8.021 7.513 0.508 RESID 236 (L): N 121.862 121.862 120.543 1.319 RESID 236 (L): HA 4.255 4.255 4.191 0.064 RESID 236 (L): CA 55.757 55.757 57.426 -1.669 RESID 236 (L): CB 39.622 39.622 41.780 -2.158 RESID 236 (L): H 7.971 7.971 7.688 0.283 RESID 237 (E): N 122.004 122.004 117.427 4.577 RESID 237 (E): HA 4.174 4.174 4.314 -0.140 RESID 237 (E): CA 57.396 57.396 58.240 -0.844 RESID 237 (E): CB 27.425 27.425 29.433 -2.008 RESID 237 (E): H 8.571 8.571 7.847 0.724 RESID 238 (Q): N 120.043 120.043 117.894 2.149 RESID 238 (Q): HA 4.060 4.060 4.206 -0.146 RESID 238 (Q): CA 56.174 56.174 57.857 -1.683 RESID 238 (Q): CB 25.974 25.974 28.628 -2.654 RESID 238 (Q): H 8.168 8.168 7.629 0.539 RESID 239 (D): N 118.520 118.520 121.397 -2.877 RESID 239 (D): HA 4.489 4.489 4.518 -0.029 RESID 239 (D): CA 54.491 54.491 56.024 -1.533 RESID 239 (D): CB 38.590 38.590 41.307 -2.717 RESID 239 (D): H 8.830 8.830 8.055 0.775 RESID 240 (T): N 105.737 105.737 109.824 -4.087 RESID 240 (T): HA 4.462 4.462 4.509 -0.047 RESID 240 (T): CA 59.548 59.548 61.157 -1.609 RESID 240 (T): CB 70.045 70.045 70.025 0.020 RESID 240 (T): H 7.927 7.927 7.675 0.252 RESID 241 (G): N 111.220 111.220 110.342 0.878 RESID 241 (G): CA 43.996 43.996 45.754 -1.758 RESID 241 (G): H 8.273 8.273 7.679 0.594 RESID 242 (C): N 117.075 117.075 118.784 -1.709 RESID 242 (C): HA 4.975 4.975 4.846 0.129 RESID 242 (C): CA 55.698 55.698 58.330 -2.632 RESID 242 (C): H 7.609 7.609 7.576 0.033 RESID 243 (K): N 120.980 120.980 121.308 -0.328 RESID 243 (K): HA 4.628 4.628 4.504 0.124 RESID 243 (K): CA 52.337 52.337 55.463 -3.126 RESID 243 (K): CB 32.166 32.166 34.066 -1.900 RESID 243 (K): H 8.800 8.800 8.706 0.094 RESID 244 (I): N 124.101 124.101 127.065 -2.964 RESID 244 (I): HA 4.893 4.893 4.776 0.117 RESID 244 (I): CB 37.021 37.021 39.661 -2.640 RESID 244 (I): H 9.368 9.368 8.366 1.002 RESID 245 (M): N 124.778 124.778 126.824 -2.046 RESID 245 (M): HA 4.895 4.895 4.749 0.146 RESID 245 (M): CA 56.592 56.592 54.974 1.618 RESID 245 (M): H 8.938 8.938 8.462 0.476 RESID 246 (V): N 128.323 128.323 120.091 8.232 RESID 246 (V): HA 4.519 4.519 4.946 -0.427 RESID 246 (V): CA 60.826 60.826 61.086 -0.260 RESID 246 (V): CB 27.942 27.942 34.580 -6.638 RESID 246 (V): H 10.519 10.519 8.457 2.062 RESID 247 (R): N 131.251 131.251 122.424 8.827 RESID 247 (R): HA 4.564 4.564 5.019 -0.455 RESID 247 (R): CA 50.885 50.885 54.944 -4.059 RESID 247 (R): H 8.823 8.823 8.478 0.345 RESID 248 (G): CA 40.579 40.579 45.797 -5.218 RESID 248 (G): H 9.651 9.651 7.760 1.891 RESID 249 (K): N 121.902 121.902 120.673 1.229 RESID 249 (K): HA 4.175 4.175 4.194 -0.019 RESID 249 (K): CA 56.147 56.147 57.943 -1.796 RESID 249 (K): CB 30.081 30.081 32.231 -2.150 RESID 249 (K): H 9.021 9.021 8.461 0.560 RESID 250 (G): CA 42.573 42.573 45.444 -2.871 RESID 250 (G): H 9.642 9.642 8.422 1.220 RESID 251 (S): N 114.341 114.341 116.403 -2.062 RESID 251 (S): HA 4.010 4.010 4.056 -0.046 RESID 251 (S): CA 57.346 57.346 58.288 -0.942 RESID 251 (S): CB 60.867 60.867 62.635 -1.768 RESID 251 (S): H 8.394 8.394 7.721 0.673 RESID 252 (M): N 120.894 120.894 116.031 4.863 RESID 252 (M): HA 4.912 4.912 4.864 0.048 RESID 252 (M): CA 52.648 52.648 54.483 -1.835 RESID 252 (M): CB 31.516 31.516 35.150 -3.634 RESID 252 (M): H 8.069 8.069 7.048 1.021 RESID 253 (R): N 123.655 123.655 115.412 8.243 RESID 253 (R): HA 4.161 4.161 3.934 0.227 RESID 253 (R): CA 55.130 55.130 57.849 -2.719 RESID 253 (R): CB 27.905 27.905 28.152 -0.247 RESID 253 (R): H 8.603 8.603 8.487 0.116 RESID 254 (D): N 118.471 118.471 120.504 -2.033 RESID 254 (D): CB 38.398 38.398 41.362 -2.964 RESID 254 (D): H 8.131 8.131 7.977 0.154 RESID 255 (K): N 124.590 124.590 116.214 8.376 RESID 255 (K): HA 4.215 4.215 4.001 0.214 RESID 255 (K): CA 55.313 55.313 57.547 -2.234 RESID 255 (K): CB 29.873 29.873 30.545 -0.672 RESID 255 (K): H 8.484 8.484 8.444 0.040 RESID 256 (S): N 116.799 116.799 113.276 3.523 RESID 256 (S): HA 4.335 4.335 4.448 -0.113 RESID 256 (S): CA 57.958 57.958 59.244 -1.286 RESID 256 (S): CB 60.238 60.238 65.279 -5.041 RESID 256 (S): H 8.425 8.425 8.777 -0.352 RESID 257 (K): N 123.862 123.862 119.585 4.277 RESID 257 (K): HA 4.135 4.135 4.495 -0.360 RESID 257 (K): CA 55.503 55.503 56.038 -0.535 RESID 257 (K): CB 30.002 30.002 34.129 -4.127 RESID 257 (K): H 7.896 7.896 8.653 -0.757 RESID 258 (E): N 121.213 121.213 121.948 -0.735 RESID 258 (E): HA 4.039 4.039 4.275 -0.236 RESID 258 (E): CB 27.541 27.541 30.461 -2.920 RESID 258 (E): H 8.088 8.088 8.054 0.034 RESID 259 (S): N 113.805 113.805 119.323 -5.518 RESID 259 (S): HA 4.180 4.180 4.736 -0.556 RESID 259 (S): CA 57.840 57.840 57.559 0.281 RESID 259 (S): CB 60.505 60.505 65.541 -5.036 RESID 259 (S): H 8.088 8.088 8.591 -0.503 RESID 260 (A): N 122.760 122.760 122.672 0.088 RESID 260 (A): HA 4.139 4.139 4.012 0.127 RESID 260 (A): CA 50.798 50.798 53.695 -2.897 RESID 260 (A): CB 15.881 15.881 17.820 -1.939 RESID 260 (A): H 7.727 7.727 8.805 -1.078 RESID 263 (G): N 112.290 112.290 107.685 4.605 RESID 263 (G): CA 42.713 42.713 44.225 -1.512 RESID 263 (G): H 8.937 8.937 7.734 1.203 RESID 264 (K): N 120.287 120.287 121.401 -1.114 RESID 264 (K): HA 4.361 4.361 4.327 0.034 RESID 264 (K): CA 52.901 52.901 57.225 -4.324 RESID 264 (K): H 7.859 7.859 8.245 -0.386 RESID 265 (A): N 125.635 125.635 128.077 -2.442 RESID 265 (A): HA 4.207 4.207 4.686 -0.479 RESID 265 (A): CA 50.709 50.709 51.532 -0.823 RESID 265 (A): CB 15.840 15.840 21.425 -5.585 RESID 265 (A): H 8.433 8.433 8.949 -0.516 RESID 266 (N): N 115.845 115.845 116.863 -1.018 RESID 266 (N): HA 4.576 4.576 4.789 -0.213 RESID 266 (N): CA 52.589 52.589 54.043 -1.454 RESID 266 (N): CB 35.424 35.424 38.734 -3.310 RESID 266 (N): H 8.666 8.666 8.656 0.010 RESID 267 (W): N 120.265 120.265 118.126 2.139 RESID 267 (W): HA 4.581 4.581 4.968 -0.387 RESID 267 (W): CA 54.477 54.477 53.989 0.489 RESID 267 (W): CB 25.853 25.853 28.775 -2.922 RESID 267 (W): H 8.107 8.107 7.791 0.316 RESID 268 (E): N 117.073 117.073 121.385 -4.312 RESID 268 (E): HA 4.100 4.100 4.327 -0.227 RESID 268 (E): H 8.122 8.122 8.166 -0.044 RESID 269 (H): N 117.078 117.078 117.234 -0.156 RESID 269 (H): HA 4.615 4.615 4.280 0.335 RESID 269 (H): CA 54.621 54.621 56.798 -2.178 RESID 269 (H): CB 28.133 28.133 27.998 0.135 RESID 269 (H): H 8.123 8.123 8.546 -0.423 RESID 270 (L): N 119.587 119.587 117.819 1.768 RESID 270 (L): HA 4.078 4.078 4.170 -0.092 RESID 270 (L): CA 53.396 53.396 56.095 -2.699 RESID 270 (L): H 7.414 7.414 7.700 -0.286 RESID 271 (E): N 116.068 116.068 115.343 0.725 RESID 271 (E): HA 4.426 4.426 4.048 0.378 RESID 271 (E): CA 53.353 53.353 57.239 -3.886 RESID 271 (E): CB 27.355 27.355 28.928 -1.573 RESID 271 (E): H 7.823 7.823 8.564 -0.741 RESID 272 (D): N 121.904 121.904 117.026 4.878 RESID 272 (D): HA 4.954 4.954 4.843 0.111 RESID 272 (D): CA 49.338 49.338 52.651 -3.313 RESID 272 (D): CB 40.693 40.693 43.496 -2.804 RESID 272 (D): H 8.203 8.203 7.820 0.383 RESID 273 (D): N 121.414 121.414 120.183 1.231 RESID 273 (D): HA 4.834 4.834 4.778 0.056 RESID 273 (D): CA 52.365 52.365 54.493 -2.128 RESID 273 (D): CB 39.709 39.709 41.987 -2.278 RESID 273 (D): H 8.676 8.676 8.478 0.198 RESID 274 (L): N 122.979 122.979 121.187 1.792 RESID 274 (L): HA 4.630 4.630 4.443 0.187 RESID 274 (L): CA 54.081 54.081 56.587 -2.506 RESID 274 (L): CB 39.565 39.565 40.974 -1.409 RESID 274 (L): H 8.482 8.482 8.685 -0.203 RESID 275 (H): N 123.752 123.752 122.145 1.607 RESID 275 (H): HA 5.149 5.149 4.836 0.313 RESID 275 (H): CA 52.690 52.690 54.468 -1.778 RESID 275 (H): CB 28.687 28.687 33.385 -4.698 RESID 275 (H): H 9.203 9.203 9.106 0.097 RESID 276 (V): N 118.465 118.465 119.171 -0.706 RESID 276 (V): HA 4.609 4.609 4.495 0.114 RESID 276 (V): CA 57.835 57.835 60.738 -2.903 RESID 276 (V): H 9.069 9.069 8.621 0.448 RESID 277 (L): N 127.820 127.820 125.367 2.453 RESID 277 (L): HA 5.139 5.139 5.346 -0.207 RESID 277 (L): CB 42.009 42.009 47.022 -5.013 RESID 277 (L): H 9.537 9.537 8.926 0.611 RESID 278 (V): N 124.227 124.227 123.799 0.428 RESID 278 (V): HA 4.855 4.855 4.806 0.049 RESID 278 (V): CA 58.076 58.076 61.298 -3.222 RESID 278 (V): H 8.849 8.849 8.424 0.425 RESID 279 (Q): N 126.897 126.897 127.611 -0.714 RESID 279 (Q): HA 5.404 5.404 5.113 0.291 RESID 279 (Q): CA 51.082 51.082 54.596 -3.514 RESID 279 (Q): CB 30.449 30.449 32.000 -1.551 RESID 279 (Q): H 8.982 8.982 8.895 0.087 RESID 280 (C): N 125.882 125.882 122.840 3.042 RESID 280 (C): HA 4.689 4.689 4.856 -0.167 RESID 280 (C): CB 28.581 28.581 30.463 -1.883 RESID 280 (C): H 8.965 8.965 9.184 -0.219 RESID 281 (E): N 128.541 128.541 125.503 3.038 RESID 281 (E): HA 5.693 5.693 5.177 0.516 RESID 281 (E): CA 51.662 51.662 54.854 -3.192 RESID 281 (E): CB 29.476 29.476 32.819 -3.343 RESID 281 (E): H 8.419 8.419 8.714 -0.295 RESID 282 (D): N 124.692 124.692 122.313 2.379 RESID 282 (D): HA 4.723 4.723 4.953 -0.230 RESID 282 (D): CB 40.341 40.341 44.237 -3.896 RESID 282 (D): H 8.868 8.868 8.046 0.822 RESID 283 (T): N 112.725 112.725 112.435 0.290 RESID 283 (T): HA 4.723 4.723 4.707 0.016 RESID 283 (T): CB 67.165 67.165 69.938 -2.772 RESID 283 (T): H 10.519 10.519 8.403 2.116 RESID 284 (E): N 122.988 122.988 121.095 1.893 RESID 284 (E): HA 3.999 3.999 3.935 0.064 RESID 284 (E): CA 57.597 57.597 59.099 -1.502 RESID 284 (E): CB 27.567 27.567 29.395 -1.828 RESID 284 (E): H 9.108 9.108 8.999 0.109 RESID 285 (N): N 113.320 113.320 113.102 0.218 RESID 285 (N): HA 4.562 4.562 4.787 -0.225 RESID 285 (N): CA 51.484 51.484 53.732 -2.248 RESID 285 (N): CB 34.389 34.389 38.973 -4.584 RESID 285 (N): H 8.281 8.281 8.141 0.140 RESID 286 (R): N 118.847 118.847 118.607 0.240 RESID 286 (R): HA 4.393 4.393 4.515 -0.122 RESID 286 (R): CA 54.707 54.707 56.621 -1.914 RESID 286 (R): H 7.847 7.847 7.706 0.141 RESID 287 (V): N 118.440 118.440 121.077 -2.637 RESID 287 (V): HA 3.697 3.697 3.660 0.037 RESID 287 (V): CA 63.027 63.027 65.015 -1.988 RESID 287 (V): CB 28.764 28.764 31.931 -3.167 RESID 287 (V): H 8.353 8.353 8.117 0.236 RESID 288 (H): N 119.101 119.101 118.084 1.017 RESID 288 (H): HA 4.285 4.285 4.330 -0.045 RESID 288 (H): CA 56.820 56.820 59.377 -2.557 RESID 288 (H): CB 25.934 25.934 29.404 -3.470 RESID 288 (H): H 8.090 8.090 8.083 0.007 RESID 289 (I): N 121.103 121.103 120.252 0.851 RESID 289 (I): HA 3.738 3.738 3.753 -0.015 RESID 289 (I): CA 61.959 61.959 65.271 -3.312 RESID 289 (I): CB 35.986 35.986 37.681 -1.695 RESID 289 (I): H 7.320 7.320 8.030 -0.710 RESID 290 (K): N 120.504 120.504 119.215 1.289 RESID 290 (K): HA 4.010 4.010 4.098 -0.088 RESID 290 (K): CA 57.206 57.206 59.316 -2.111 RESID 290 (K): CB 31.015 31.015 32.379 -1.363 RESID 290 (K): H 7.804 7.804 7.541 0.263 RESID 291 (L): N 119.933 119.933 122.314 -2.381 RESID 291 (L): HA 4.102 4.102 4.093 0.009 RESID 291 (L): CA 55.616 55.616 57.640 -2.024 RESID 291 (L): CB 39.739 39.739 42.180 -2.441 RESID 291 (L): H 8.192 8.192 7.658 0.534 RESID 292 (Q): N 116.950 116.950 117.772 -0.822 RESID 292 (Q): HA 3.929 3.929 4.022 -0.093 RESID 292 (Q): CA 56.535 56.535 58.585 -2.050 RESID 292 (Q): CB 25.256 25.256 28.219 -2.963 RESID 292 (Q): H 8.014 8.014 8.470 -0.456 RESID 293 (A): N 120.597 120.597 121.061 -0.464 RESID 293 (A): HA 4.232 4.232 4.281 -0.049 RESID 293 (A): CA 52.279 52.279 54.481 -2.202 RESID 293 (A): CB 15.245 15.245 18.454 -3.209 RESID 293 (A): H 7.565 7.565 7.615 -0.050 RESID 294 (A): N 121.033 121.033 122.060 -1.027 RESID 294 (A): HA 4.073 4.073 4.054 0.019 RESID 294 (A): CA 53.013 53.013 54.941 -1.928 RESID 294 (A): CB 17.471 17.471 18.910 -1.439 RESID 294 (A): H 7.873 7.873 7.634 0.239 RESID 295 (L): N 118.354 118.354 116.243 2.111 RESID 295 (L): HA 3.811 3.811 4.172 -0.361 RESID 295 (L): CA 55.744 55.744 57.269 -1.524 RESID 295 (L): CB 38.901 38.901 40.904 -2.003 RESID 295 (L): H 8.913 8.913 8.253 0.660 RESID 296 (E): N 116.959 116.959 119.986 -3.027 RESID 296 (E): HA 3.962 3.962 4.044 -0.082 RESID 296 (E): CA 56.782 56.782 59.090 -2.308 RESID 296 (E): CB 26.745 26.745 29.237 -2.492 RESID 296 (E): H 7.982 7.982 7.965 0.017 RESID 297 (Q): N 116.810 116.810 117.858 -1.048 RESID 297 (Q): HA 4.073 4.073 4.150 -0.077 RESID 297 (Q): CA 56.281 56.281 58.157 -1.875 RESID 297 (Q): H 7.362 7.362 7.676 -0.314 RESID 298 (V): N 119.803 119.803 116.346 3.457 RESID 298 (V): HA 3.473 3.473 3.825 -0.352 RESID 298 (V): CA 64.317 64.317 65.873 -1.556 RESID 298 (V): CB 28.926 28.926 31.519 -2.593 RESID 298 (V): H 8.416 8.416 7.566 0.850 RESID 299 (K): N 117.554 117.554 118.357 -0.803 RESID 299 (K): HA 3.733 3.733 4.133 -0.400 RESID 299 (K): CA 58.077 58.077 58.781 -0.704 RESID 299 (K): CB 29.544 29.544 31.954 -2.410 RESID 299 (K): H 8.618 8.618 7.528 1.090 RESID 300 (K): N 116.590 116.590 116.426 0.164 RESID 300 (K): HA 4.040 4.040 4.232 -0.192 RESID 300 (K): CA 56.469 56.469 57.043 -0.574 RESID 300 (K): CB 29.910 29.910 32.497 -2.587 RESID 300 (K): H 7.196 7.196 7.609 -0.413 RESID 301 (L): N 117.551 117.551 117.569 -0.018 RESID 301 (L): HA 4.257 4.257 4.287 -0.030 RESID 301 (L): CA 53.245 53.245 54.963 -1.718 RESID 301 (L): CB 39.570 39.570 42.491 -2.921 RESID 301 (L): H 7.470 7.470 7.718 -0.248 RESID 302 (L): N 116.885 116.885 117.733 -0.848 RESID 302 (L): HA 4.376 4.376 4.396 -0.020 RESID 302 (L): CA 52.181 52.181 55.290 -3.109 RESID 302 (L): H 7.316 7.316 7.240 0.076 RESID 303 (I): N 117.289 117.289 118.677 -1.388 RESID 303 (I): HA 4.313 4.313 4.248 0.065 RESID 303 (I): CA 55.028 55.028 57.624 -2.596 RESID 303 (I): CB 36.552 36.552 38.622 -2.070 RESID 303 (I): H 6.791 6.791 7.333 -0.542 RESID 304 (P): HA 3.586 3.586 4.368 -0.782 RESID 304 (P): CA 60.079 60.079 62.356 -2.277 RESID 304 (P): CB 28.980 28.980 31.945 -2.965 RESID 305 (A): N 126.481 126.481 121.124 5.357 RESID 305 (A): HA 4.576 4.576 4.768 -0.192 RESID 305 (A): CA 47.390 47.390 49.672 -2.282 RESID 305 (A): CB 15.595 15.595 19.201 -3.607 RESID 305 (A): H 7.742 7.742 8.264 -0.522 RESID 306 (P): HA 4.364 4.364 4.487 -0.123 RESID 306 (P): CA 60.735 60.735 62.301 -1.566 RESID 306 (P): CB 29.180 29.180 32.550 -3.370 RESID 307 (E): N 124.401 124.401 120.130 4.271 RESID 307 (E): HA 4.052 4.052 4.068 -0.016 RESID 307 (E): CA 55.918 55.918 57.975 -2.057 RESID 307 (E): CB 26.963 26.963 29.917 -2.954 RESID 307 (E): H 8.797 8.797 8.486 0.311 RESID 308 (G): N 112.042 112.042 113.439 -1.397 RESID 308 (G): CA 42.933 42.933 45.637 -2.704 RESID 308 (G): H 8.135 8.135 8.943 -0.808 RESID 309 (T): N 108.826 108.826 113.457 -4.631 RESID 309 (T): CB 67.931 67.931 69.716 -1.785 RESID 309 (T): H 7.881 7.881 7.652 0.229 RESID 310 (D): N 123.569 123.569 122.604 0.965 RESID 310 (D): HA 4.441 4.441 4.869 -0.428 RESID 310 (D): CB 38.174 38.174 40.669 -2.494 RESID 310 (D): H 8.454 8.454 8.159 0.295 RESID 311 (E): N 126.501 126.501 123.941 2.560 RESID 311 (E): HA 4.140 4.140 4.125 0.015 RESID 311 (E): CA 55.684 55.684 58.456 -2.772 RESID 311 (E): CB 27.055 27.055 29.284 -2.229 RESID 311 (E): H 8.288 8.288 8.792 -0.504 RESID 312 (L): N 119.889 119.889 120.158 -0.269 RESID 312 (L): HA 4.142 4.142 4.157 -0.015 RESID 312 (L): CA 55.352 55.352 57.064 -1.712 RESID 312 (L): CB 38.195 38.195 41.715 -3.520 RESID 312 (L): H 8.069 8.069 7.865 0.204 RESID 313 (K): N 122.866 122.866 117.542 5.324 RESID 313 (K): HA 4.306 4.306 4.207 0.099 RESID 313 (K): CA 56.044 56.044 58.764 -2.720 RESID 313 (K): H 7.651 7.651 7.869 -0.218 RESID 314 (R): N 118.632 118.632 119.790 -1.158 RESID 314 (R): HA 3.682 3.682 4.101 -0.419 RESID 314 (R): CA 58.003 58.003 59.529 -1.526 RESID 314 (R): CB 27.229 27.229 30.535 -3.307 RESID 314 (R): H 7.833 7.833 7.587 0.246 RESID 315 (K): N 117.264 117.264 118.974 -1.710 RESID 315 (K): HA 3.978 3.978 4.123 -0.145 RESID 315 (K): CB 29.905 29.905 32.150 -2.244 RESID 315 (K): H 7.876 7.876 8.293 -0.417 RESID 316 (Q): N 120.021 120.021 117.616 2.405 RESID 316 (Q): HA 3.968 3.968 4.330 -0.362 RESID 316 (Q): CA 56.546 56.546 57.438 -0.892 RESID 316 (Q): H 8.238 8.238 8.082 0.156 RESID 317 (L): N 116.959 116.959 120.764 -3.805 RESID 317 (L): HA 3.764 3.764 4.205 -0.441 RESID 317 (L): CA 54.973 54.973 56.662 -1.689 RESID 317 (L): H 8.283 8.283 7.681 0.602 RESID 318 (M): N 123.694 123.694 119.177 4.517 RESID 318 (M): HA 3.978 3.978 4.133 -0.155 RESID 318 (M): CB 30.412 30.412 32.565 -2.153 RESID 318 (M): H 8.317 8.317 7.718 0.599 RESID 319 (E): N 120.068 120.068 119.811 0.257 RESID 319 (E): HA 3.782 3.782 4.061 -0.280 RESID 319 (E): CA 57.181 57.181 58.836 -1.655 RESID 319 (E): CB 26.155 26.155 29.253 -3.098 RESID 319 (E): H 8.502 8.502 7.660 0.842 RESID 320 (L): N 118.718 118.718 119.945 -1.227 RESID 320 (L): HA 3.805 3.805 4.111 -0.306 RESID 320 (L): CA 54.995 54.995 57.707 -2.712 RESID 320 (L): CB 40.486 40.486 41.873 -1.387 RESID 320 (L): H 8.579 8.579 7.650 0.929 RESID 321 (A): N 119.375 119.375 119.815 -0.440 RESID 321 (A): HA 4.134 4.134 4.651 -0.517 RESID 321 (A): CA 51.017 51.017 54.094 -3.077 RESID 321 (A): CB 14.921 14.921 18.472 -3.551 RESID 321 (A): H 6.929 6.929 7.571 -0.642 RESID 322 (I): N 120.169 120.169 118.402 1.767 RESID 322 (I): HA 3.640 3.640 3.916 -0.276 RESID 322 (I): CA 62.712 62.712 62.355 0.357 RESID 322 (I): CB 35.126 35.126 37.215 -2.089 RESID 322 (I): H 7.952 7.952 7.266 0.686 RESID 323 (I): N 121.418 121.418 119.408 2.010 RESID 323 (I): HA 3.723 3.723 3.856 -0.133 RESID 323 (I): CA 62.690 62.690 64.376 -1.686 RESID 323 (I): CB 35.749 35.749 38.193 -2.444 RESID 323 (I): H 8.109 8.109 7.781 0.328 RESID 324 (N): N 116.480 116.480 116.825 -0.345 RESID 324 (N): HA 4.727 4.727 4.747 -0.020 RESID 324 (N): CB 36.180 36.180 39.141 -2.961 RESID 324 (N): H 8.458 8.458 7.853 0.605 RESID 325 (G): N 109.407 109.407 107.750 1.657 RESID 325 (G): CA 44.010 44.010 46.110 -2.100 RESID 325 (G): H 7.910 7.910 7.745 0.165 RESID 326 (T): N 110.674 110.674 115.259 -4.585 RESID 326 (T): HA 4.574 4.574 4.370 0.204 RESID 326 (T): CA 57.906 57.906 60.542 -2.636 RESID 326 (T): H 8.757 8.757 8.421 0.336 RESID 327 (Y): N 122.917 122.917 121.481 1.436 RESID 327 (Y): HA 4.263 4.263 4.335 -0.072 RESID 327 (Y): CA 56.562 56.562 57.747 -1.185 RESID 327 (Y): CB 36.024 36.024 38.528 -2.504 RESID 327 (Y): H 7.366 7.366 7.797 -0.431 RESID 328 (R): N 130.680 130.680 122.809 7.871 RESID 328 (R): HA 4.586 4.586 4.461 0.125 RESID 328 (R): CA 49.939 49.939 53.441 -3.502 RESID 328 (R): CB 28.483 28.483 31.248 -2.765 RESID 328 (R): H 9.161 9.161 8.846 0.315 RESID 329 (P): HA 4.229 4.229 4.581 -0.352 RESID 329 (P): CA 60.011 60.011 63.521 -3.510 RESID 329 (P): CB 29.053 29.053 32.146 -3.093 RESID 330 (M): N 122.104 122.104 115.269 6.835 RESID 330 (M): HA 4.407 4.407 4.212 0.195 RESID 330 (M): CA 52.812 52.812 56.473 -3.661 RESID 330 (M): CB 30.785 30.785 30.380 0.405 RESID 330 (M): H 8.246 8.246 8.226 0.020 RESID 331 (K): N 122.697 122.697 120.622 2.075 RESID 331 (K): HA 4.313 4.313 4.959 -0.646 RESID 331 (K): CA 53.539 53.539 55.559 -2.020 RESID 331 (K): CB 30.620 30.620 35.227 -4.607 RESID 331 (K): H 8.243 8.243 8.146 0.097 RESID 332 (S): N 118.967 118.967 118.041 0.926 RESID 332 (S): HA 4.728 4.728 5.160 -0.432 RESID 332 (S): CB 60.800 60.800 65.219 -4.419 RESID 332 (S): H 8.342 8.342 8.460 -0.118 RESID 333 (P): HA 4.436 4.436 4.581 -0.145 RESID 333 (P): CA 60.532 60.532 62.657 -2.126 RESID 333 (P): CB 29.365 29.365 32.298 -2.933 RESID 334 (N): N 119.781 119.781 117.172 2.609 RESID 334 (N): HA 4.942 4.942 4.823 0.119 RESID 334 (N): CA 48.632 48.632 51.990 -3.358 RESID 334 (N): CB 36.141 36.141 37.775 -1.634 RESID 334 (N): H 8.350 8.350 8.518 -0.168 RESID 335 (P): HA 4.397 4.397 4.694 -0.297 RESID 335 (P): CA 60.840 60.840 63.809 -2.969 N HA C CA CB H RESID 197 (E): 1.166 -0.005 ----- -2.629 -3.568 0.006 RESID 198 (P): ----- 0.058 ----- -1.778 -2.294 ----- RESID 199 (A): -0.197 0.270 ----- -3.222 -0.680 -0.861 RESID 200 (G): 3.472 ----- ----- -3.289 ----- 0.107 RESID 201 (D): 0.435 -0.080 ----- -1.109 -3.563 0.762 RESID 202 (M): 0.033 -0.226 ----- -1.870 -3.044 0.092 RESID 203 (I): -2.481 0.013 ----- -1.348 -2.217 -0.011 RESID 204 (S): -1.051 0.038 ----- -3.718 -3.950 -0.333 RESID 205 (I): 2.452 -0.056 ----- -3.449 ----- -0.199 RESID 206 (T): 1.149 0.330 ----- -2.834 -1.226 0.030 RESID 207 (E): 1.550 -0.106 ----- -2.174 -1.981 0.674 RESID 208 (K): -0.634 0.120 ----- -3.055 -0.762 -0.043 RESID 209 (I): -1.141 -0.055 ----- -2.489 -0.683 -0.075 RESID 210 (Y): -1.066 0.013 ----- -1.213 -3.651 0.262 RESID 211 (V): -1.323 -0.013 ----- -3.258 -1.849 -0.437 RESID 212 (P): ----- 0.441 ----- -1.660 -4.545 ----- RESID 213 (K): 5.024 -0.201 ----- -3.577 -1.084 0.849 RESID 214 (N): -1.707 -0.201 ----- -2.431 -2.818 0.189 RESID 215 (E): 1.905 -0.260 ----- -1.361 -2.126 -0.353 RESID 216 (Y): -2.242 -0.044 ----- -2.814 -2.103 -0.163 RESID 217 (P): ----- 0.001 ----- ----- -2.703 ----- RESID 218 (D): -0.165 0.086 ----- ----- -2.458 0.213 RESID 219 (Y): 0.690 -0.276 ----- -2.177 -3.143 -0.286 RESID 220 (N): 3.760 -0.078 ----- -2.690 -3.613 0.999 RESID 221 (F): 1.298 -0.489 ----- -0.992 ----- -0.572 RESID 222 (V): -2.787 -0.650 ----- -0.749 -1.491 0.040 RESID 223 (G): -3.730 ----- ----- -3.230 ----- -0.769 RESID 224 (R): -0.664 -0.035 ----- -2.655 ----- -0.637 RESID 225 (I): -2.066 -0.309 ----- -2.417 -2.638 -0.914 RESID 226 (L): -2.230 -0.444 ----- -0.365 -3.865 0.023 RESID 227 (G): 0.021 ----- ----- -2.395 ----- 0.441 RESID 228 (P): ----- 0.065 ----- -3.002 -3.416 ----- RESID 229 (R): 1.146 0.226 ----- -3.121 ----- 2.055 RESID 230 (G): 1.213 ----- ----- -1.832 ----- -0.066 RESID 231 (M): -4.265 -0.083 ----- ----- -2.455 -0.143 RESID 232 (T): 4.983 -0.220 ----- -1.563 -3.639 0.447 RESID 233 (A): 3.051 -0.225 ----- -1.522 -3.114 0.249 RESID 234 (K): -2.210 0.148 ----- ----- ----- 0.319 RESID 235 (Q): 1.295 -0.116 ----- -2.642 -3.215 0.508 RESID 236 (L): 1.319 0.064 ----- -1.669 -2.158 0.283 RESID 237 (E): 4.577 -0.140 ----- -0.844 -2.008 0.724 RESID 238 (Q): 2.149 -0.146 ----- -1.683 -2.654 0.539 RESID 239 (D): -2.877 -0.029 ----- -1.533 -2.717 0.775 RESID 240 (T): -4.087 -0.047 ----- -1.609 0.020 0.252 RESID 241 (G): 0.878 ----- ----- -1.758 ----- 0.594 RESID 242 (C): -1.709 0.129 ----- -2.632 ----- 0.033 RESID 243 (K): -0.328 0.124 ----- -3.126 -1.900 0.094 RESID 244 (I): -2.964 0.117 ----- ----- -2.640 1.002 RESID 245 (M): -2.046 0.146 ----- 1.618 ----- 0.476 RESID 246 (V): 8.232 -0.427 ----- -0.260 -6.638 2.062 RESID 247 (R): 8.827 -0.455 ----- -4.059 ----- 0.345 RESID 248 (G): ----- ----- ----- -5.218 ----- 1.891 RESID 249 (K): 1.229 -0.019 ----- -1.796 -2.150 0.560 RESID 250 (G): ----- ----- ----- -2.871 ----- 1.220 RESID 251 (S): -2.062 -0.046 ----- -0.942 -1.768 0.673 RESID 252 (M): 4.863 0.048 ----- -1.835 -3.634 1.021 RESID 253 (R): 8.243 0.227 ----- -2.719 -0.247 0.116 RESID 254 (D): -2.033 ----- ----- ----- -2.964 0.154 RESID 255 (K): 8.376 0.214 ----- -2.234 -0.672 0.040 RESID 256 (S): 3.523 -0.113 ----- -1.286 -5.041 -0.352 RESID 257 (K): 4.277 -0.360 ----- -0.535 -4.127 -0.757 RESID 258 (E): -0.735 -0.236 ----- ----- -2.920 0.034 RESID 259 (S): -5.518 -0.556 ----- 0.281 -5.036 -0.503 RESID 260 (A): 0.088 0.127 ----- -2.897 -1.939 -1.078 RESID 263 (G): 4.605 ----- ----- -1.512 ----- 1.203 RESID 264 (K): -1.114 0.034 ----- -4.324 ----- -0.386 RESID 265 (A): -2.442 -0.479 ----- -0.823 -5.585 -0.516 RESID 266 (N): -1.018 -0.213 ----- -1.454 -3.310 0.010 RESID 267 (W): 2.139 -0.387 ----- 0.489 -2.922 0.316 RESID 268 (E): -4.312 -0.227 ----- ----- ----- -0.044 RESID 269 (H): -0.156 0.335 ----- -2.178 0.135 -0.423 RESID 270 (L): 1.768 -0.092 ----- -2.699 ----- -0.286 RESID 271 (E): 0.725 0.378 ----- -3.886 -1.573 -0.741 RESID 272 (D): 4.878 0.111 ----- -3.313 -2.804 0.383 RESID 273 (D): 1.231 0.056 ----- -2.128 -2.278 0.198 RESID 274 (L): 1.792 0.187 ----- -2.506 -1.409 -0.203 RESID 275 (H): 1.607 0.313 ----- -1.778 -4.698 0.097 RESID 276 (V): -0.706 0.114 ----- -2.903 ----- 0.448 RESID 277 (L): 2.453 -0.207 ----- ----- -5.013 0.611 RESID 278 (V): 0.428 0.049 ----- -3.222 ----- 0.425 RESID 279 (Q): -0.714 0.291 ----- -3.514 -1.551 0.087 RESID 280 (C): 3.042 -0.167 ----- ----- -1.883 -0.219 RESID 281 (E): 3.038 0.516 ----- -3.192 -3.343 -0.295 RESID 282 (D): 2.379 -0.230 ----- ----- -3.896 0.822 RESID 283 (T): 0.290 0.016 ----- ----- -2.772 2.116 RESID 284 (E): 1.893 0.064 ----- -1.502 -1.828 0.109 RESID 285 (N): 0.218 -0.225 ----- -2.248 -4.584 0.140 RESID 286 (R): 0.240 -0.122 ----- -1.914 ----- 0.141 RESID 287 (V): -2.637 0.037 ----- -1.988 -3.167 0.236 RESID 288 (H): 1.017 -0.045 ----- -2.557 -3.470 0.007 RESID 289 (I): 0.851 -0.015 ----- -3.312 -1.695 -0.710 RESID 290 (K): 1.289 -0.088 ----- -2.111 -1.363 0.263 RESID 291 (L): -2.381 0.009 ----- -2.024 -2.441 0.534 RESID 292 (Q): -0.822 -0.093 ----- -2.050 -2.963 -0.456 RESID 293 (A): -0.464 -0.049 ----- -2.202 -3.209 -0.050 RESID 294 (A): -1.027 0.019 ----- -1.928 -1.439 0.239 RESID 295 (L): 2.111 -0.361 ----- -1.524 -2.003 0.660 RESID 296 (E): -3.027 -0.082 ----- -2.308 -2.492 0.017 RESID 297 (Q): -1.048 -0.077 ----- -1.875 ----- -0.314 RESID 298 (V): 3.457 -0.352 ----- -1.556 -2.593 0.850 RESID 299 (K): -0.803 -0.400 ----- -0.704 -2.410 1.090 RESID 300 (K): 0.164 -0.192 ----- -0.574 -2.587 -0.413 RESID 301 (L): -0.018 -0.030 ----- -1.718 -2.921 -0.248 RESID 302 (L): -0.848 -0.020 ----- -3.109 ----- 0.076 RESID 303 (I): -1.388 0.065 ----- -2.596 -2.070 -0.542 RESID 304 (P): ----- -0.782 ----- -2.277 -2.965 ----- RESID 305 (A): 5.357 -0.192 ----- -2.282 -3.607 -0.522 RESID 306 (P): ----- -0.123 ----- -1.566 -3.370 ----- RESID 307 (E): 4.271 -0.016 ----- -2.057 -2.954 0.311 RESID 308 (G): -1.397 ----- ----- -2.704 ----- -0.808 RESID 309 (T): -4.631 ----- ----- ----- -1.785 0.229 RESID 310 (D): 0.965 -0.428 ----- ----- -2.494 0.295 RESID 311 (E): 2.560 0.015 ----- -2.772 -2.229 -0.504 RESID 312 (L): -0.269 -0.015 ----- -1.712 -3.520 0.204 RESID 313 (K): 5.324 0.099 ----- -2.720 ----- -0.218 RESID 314 (R): -1.158 -0.419 ----- -1.526 -3.307 0.246 RESID 315 (K): -1.710 -0.145 ----- ----- -2.244 -0.417 RESID 316 (Q): 2.405 -0.362 ----- -0.892 ----- 0.156 RESID 317 (L): -3.805 -0.441 ----- -1.689 ----- 0.602 RESID 318 (M): 4.517 -0.155 ----- ----- -2.153 0.599 RESID 319 (E): 0.257 -0.280 ----- -1.655 -3.098 0.842 RESID 320 (L): -1.227 -0.306 ----- -2.712 -1.387 0.929 RESID 321 (A): -0.440 -0.517 ----- -3.077 -3.551 -0.642 RESID 322 (I): 1.767 -0.276 ----- 0.357 -2.089 0.686 RESID 323 (I): 2.010 -0.133 ----- -1.686 -2.444 0.328 RESID 324 (N): -0.345 -0.020 ----- ----- -2.961 0.605 RESID 325 (G): 1.657 ----- ----- -2.100 ----- 0.165 RESID 326 (T): -4.585 0.204 ----- -2.636 ----- 0.336 RESID 327 (Y): 1.436 -0.072 ----- -1.185 -2.504 -0.431 RESID 328 (R): 7.871 0.125 ----- -3.502 -2.765 0.315 RESID 329 (P): ----- -0.352 ----- -3.510 -3.093 ----- RESID 330 (M): 6.835 0.195 ----- -3.661 0.405 0.020 RESID 331 (K): 2.075 -0.646 ----- -2.020 -4.607 0.097 RESID 332 (S): 0.926 -0.432 ----- ----- -4.419 -0.118 RESID 333 (P): ----- -0.145 ----- -2.126 -2.933 ----- RESID 334 (N): 2.609 0.119 ----- -3.358 -1.634 -0.168 RESID 335 (P): ----- -0.297 ----- -2.969 ----- ----- DATA CS_STAT_INFO N RMS: 2.964 ppm Count: 126 Average Difference: -0.689 +/- 2.894 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 145 Average Difference: 0.055 +/- 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: 2.401 ppm Count: 120 Average Difference: 2.167 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 2.924 ppm Count: 107 Average Difference: 2.672 +/- 1.195 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 128 Average Difference: -0.164 +/- 0.587 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 196 (P): HA 4.520 4.520 4.586 -0.066 RESID 196 (P): CA 59.450 59.450 62.313 -2.863 RESID 196 (P): CB 29.740 29.740 32.706 -2.966 RESID 197 (E): N 120.775 120.775 119.019 1.756 RESID 197 (E): HA 4.403 4.403 4.400 0.003 RESID 197 (E): CA 52.272 52.272 54.951 -2.679 RESID 197 (E): CB 26.014 26.014 29.399 -3.385 RESID 197 (E): H 8.420 8.420 8.429 -0.009 RESID 198 (P): HA 4.293 4.293 4.244 0.049 RESID 198 (P): CA 61.523 61.523 63.306 -1.783 RESID 198 (P): CB 29.844 29.844 32.191 -2.347 RESID 199 (A): N 123.905 123.905 124.295 -0.390 RESID 199 (A): HA 4.548 4.548 4.288 0.260 RESID 199 (A): CA 49.701 49.701 52.893 -3.192 RESID 199 (A): CB 18.693 18.693 19.333 -0.640 RESID 199 (A): H 7.598 7.598 8.470 -0.872 RESID 200 (G): N 109.462 109.462 105.271 4.191 RESID 200 (G): CA 41.807 41.807 45.012 -3.205 RESID 200 (G): H 8.490 8.490 8.277 0.213 RESID 201 (D): N 119.091 119.091 120.545 -1.454 RESID 201 (D): HA 4.594 4.594 4.913 -0.319 RESID 201 (D): CA 51.689 51.689 53.210 -1.521 RESID 201 (D): CB 39.128 39.128 43.340 -4.212 RESID 201 (D): H 8.568 8.568 7.982 0.586 RESID 202 (M): N 119.572 119.572 121.011 -1.439 RESID 202 (M): HA 4.245 4.245 4.514 -0.269 RESID 202 (M): CA 53.090 53.090 54.853 -1.763 RESID 202 (M): CB 30.395 30.395 32.574 -2.179 RESID 202 (M): H 8.448 8.448 8.444 0.004 RESID 203 (I): N 123.952 123.952 123.760 0.192 RESID 203 (I): HA 4.514 4.514 4.666 -0.152 RESID 203 (I): CA 57.199 57.199 58.996 -1.797 RESID 203 (I): CB 38.868 38.868 40.876 -2.008 RESID 203 (I): H 8.761 8.761 8.913 -0.152 RESID 204 (S): N 116.306 116.306 117.654 -1.348 RESID 204 (S): HA 5.443 5.443 5.314 0.129 RESID 204 (S): CA 53.196 53.196 56.526 -3.330 RESID 204 (S): CB 61.597 61.597 64.736 -3.139 RESID 204 (S): H 8.031 8.031 8.241 -0.210 RESID 205 (I): N 126.202 126.202 126.763 -0.561 RESID 205 (I): HA 4.587 4.587 4.608 -0.021 RESID 205 (I): CA 57.379 57.379 60.365 -2.986 RESID 205 (I): H 8.885 8.885 8.692 0.193 RESID 206 (T): N 117.531 117.531 118.199 -0.668 RESID 206 (T): HA 5.401 5.401 5.064 0.337 RESID 206 (T): CA 57.951 57.951 60.472 -2.521 RESID 206 (T): CB 69.033 69.033 70.379 -1.346 RESID 206 (T): H 8.191 8.191 8.155 0.035 RESID 207 (E): N 125.429 125.429 124.227 1.202 RESID 207 (E): HA 4.665 4.665 4.715 -0.050 RESID 207 (E): CA 52.426 52.426 54.246 -1.821 RESID 207 (E): CB 31.341 31.341 32.568 -1.227 RESID 207 (E): H 9.087 9.087 8.288 0.799 RESID 208 (K): N 123.082 123.082 125.764 -2.682 RESID 208 (K): HA 5.125 5.125 4.821 0.304 RESID 208 (K): CA 52.331 52.331 54.868 -2.537 RESID 208 (K): CB 32.992 32.992 32.781 0.211 RESID 208 (K): H 8.512 8.512 8.565 -0.053 RESID 209 (I): N 125.011 125.011 127.767 -2.756 RESID 209 (I): HA 4.402 4.402 4.429 -0.027 RESID 209 (I): CA 56.865 56.865 58.992 -2.127 RESID 209 (I): CB 38.232 38.232 38.542 -0.310 RESID 209 (I): H 9.013 9.013 8.978 0.035 RESID 210 (Y): N 126.042 126.042 126.244 -0.202 RESID 210 (Y): HA 4.409 4.409 4.439 -0.030 RESID 210 (Y): CA 58.038 58.038 58.540 -0.502 RESID 210 (Y): CB 35.578 35.578 39.264 -3.686 RESID 210 (Y): H 9.007 9.007 8.712 0.295 RESID 211 (V): N 122.127 122.127 123.618 -1.491 RESID 211 (V): HA 3.972 3.972 4.044 -0.072 RESID 211 (V): CA 56.961 56.961 60.265 -3.304 RESID 211 (V): CB 30.205 30.205 31.664 -1.459 RESID 211 (V): H 7.831 7.831 8.217 -0.386 RESID 212 (P): HA 5.042 5.042 4.578 0.464 RESID 212 (P): CA 60.929 60.929 62.948 -2.019 RESID 212 (P): CB 25.418 25.418 29.877 -4.459 RESID 213 (K): N 124.972 124.972 118.903 6.069 RESID 213 (K): HA 4.243 4.243 4.351 -0.108 RESID 213 (K): CA 55.431 55.431 59.116 -3.685 RESID 213 (K): CB 30.209 30.209 31.484 -1.275 RESID 213 (K): H 8.568 8.568 7.929 0.639 RESID 214 (N): N 115.132 115.132 115.228 -0.096 RESID 214 (N): HA 4.461 4.461 4.610 -0.149 RESID 214 (N): CA 52.661 52.661 54.969 -2.308 RESID 214 (N): CB 35.061 35.061 37.809 -2.748 RESID 214 (N): H 8.696 8.696 8.234 0.462 RESID 215 (E): N 118.788 118.788 117.517 1.271 RESID 215 (E): HA 3.974 3.974 4.195 -0.221 RESID 215 (E): CA 55.537 55.537 57.234 -1.697 RESID 215 (E): CB 28.048 28.048 30.448 -2.400 RESID 215 (E): H 7.708 7.708 8.108 -0.400 RESID 216 (Y): N 115.941 115.941 118.108 -2.167 RESID 216 (Y): HA 5.075 5.075 5.305 -0.230 RESID 216 (Y): CA 52.336 52.336 55.046 -2.710 RESID 216 (Y): CB 36.207 36.207 38.284 -2.077 RESID 216 (Y): H 7.333 7.333 7.486 -0.153 RESID 217 (P): HA 4.723 4.723 4.691 0.032 RESID 217 (P): CB 29.600 29.600 31.902 -2.302 RESID 218 (D): N 116.369 116.369 116.647 -0.278 RESID 218 (D): HA 4.806 4.806 4.578 0.228 RESID 218 (D): CB 38.614 38.614 40.239 -1.625 RESID 218 (D): H 8.612 8.612 8.281 0.331 RESID 219 (Y): N 122.283 122.283 121.169 1.114 RESID 219 (Y): HA 4.200 4.200 4.464 -0.264 RESID 219 (Y): CA 55.811 55.811 58.023 -2.212 RESID 219 (Y): CB 37.281 37.281 40.587 -3.306 RESID 219 (Y): H 7.482 7.482 7.788 -0.306 RESID 220 (N): N 126.813 126.813 123.071 3.742 RESID 220 (N): HA 4.665 4.665 4.802 -0.137 RESID 220 (N): CA 48.256 48.256 50.930 -2.674 RESID 220 (N): CB 33.860 33.860 37.522 -3.662 RESID 220 (N): H 8.305 8.305 7.454 0.851 RESID 221 (F): N 124.085 124.085 122.515 1.570 RESID 221 (F): HA 4.009 4.009 4.501 -0.492 RESID 221 (F): CA 59.829 59.829 61.269 -1.440 RESID 221 (F): H 8.037 8.037 8.609 -0.572 RESID 222 (V): N 116.566 116.566 119.180 -2.614 RESID 222 (V): HA 3.094 3.094 3.706 -0.612 RESID 222 (V): CA 65.205 65.205 66.210 -1.005 RESID 222 (V): CB 29.151 29.151 30.970 -1.819 RESID 222 (V): H 8.198 8.198 8.181 0.017 RESID 223 (G): N 102.649 102.649 106.549 -3.900 RESID 223 (G): CA 43.339 43.339 46.379 -3.040 RESID 223 (G): H 7.674 7.674 8.172 -0.498 RESID 224 (R): N 119.227 119.227 121.652 -2.425 RESID 224 (R): HA 4.188 4.188 4.233 -0.045 RESID 224 (R): CA 54.847 54.847 57.425 -2.578 RESID 224 (R): H 6.626 6.626 7.427 -0.801 RESID 225 (I): N 116.401 116.401 118.347 -1.946 RESID 225 (I): HA 3.611 3.611 3.948 -0.337 RESID 225 (I): CA 60.810 60.810 63.491 -2.681 RESID 225 (I): CB 36.034 36.034 38.681 -2.647 RESID 225 (I): H 7.353 7.353 8.278 -0.925 RESID 226 (L): N 113.863 113.863 115.823 -1.960 RESID 226 (L): HA 3.817 3.817 4.253 -0.436 RESID 226 (L): CA 54.884 54.884 55.280 -0.396 RESID 226 (L): CB 38.696 38.696 42.590 -3.894 RESID 226 (L): H 7.466 7.466 7.456 0.010 RESID 227 (G): N 105.825 105.825 105.629 0.196 RESID 227 (G): CA 41.976 41.976 44.251 -2.275 RESID 227 (G): H 7.998 7.998 7.532 0.466 RESID 228 (P): HA 4.587 4.587 4.491 0.096 RESID 228 (P): CA 60.393 60.393 63.406 -3.013 RESID 228 (P): CB 28.263 28.263 31.756 -3.493 RESID 229 (R): N 122.741 122.741 121.183 1.558 RESID 229 (R): HA 4.157 4.157 3.919 0.238 RESID 229 (R): CA 53.711 53.711 56.874 -3.163 RESID 229 (R): H 11.042 11.042 8.950 2.092 RESID 230 (G): N 105.308 105.308 104.135 1.173 RESID 230 (G): CA 43.870 43.870 45.745 -1.875 RESID 230 (G): H 7.963 7.963 8.069 -0.106 RESID 231 (M): N 115.436 115.436 119.725 -4.289 RESID 231 (M): HA 4.060 4.060 4.111 -0.051 RESID 231 (M): CB 30.186 30.186 32.608 -2.421 RESID 231 (M): H 8.273 8.273 8.377 -0.104 RESID 232 (T): N 120.097 120.097 115.087 5.010 RESID 232 (T): HA 4.064 4.064 4.104 -0.040 RESID 232 (T): CA 64.205 64.205 65.748 -1.542 RESID 232 (T): CB 64.934 64.934 68.801 -3.867 RESID 232 (T): H 8.243 8.243 7.841 0.402 RESID 233 (A): N 128.050 128.050 124.859 3.191 RESID 233 (A): HA 3.983 3.983 4.181 -0.198 RESID 233 (A): CA 53.223 53.223 54.758 -1.535 RESID 233 (A): CB 15.405 15.405 18.616 -3.211 RESID 233 (A): H 7.596 7.596 7.561 0.035 RESID 234 (K): N 116.387 116.387 118.671 -2.284 RESID 234 (K): HA 4.178 4.178 4.084 0.094 RESID 234 (K): H 8.600 8.600 8.308 0.292 RESID 235 (Q): N 120.486 120.486 119.128 1.358 RESID 235 (Q): HA 3.995 3.995 4.157 -0.162 RESID 235 (Q): CA 56.028 56.028 58.221 -2.193 RESID 235 (Q): CB 25.560 25.560 28.406 -2.846 RESID 235 (Q): H 8.021 8.021 7.567 0.454 RESID 236 (L): N 121.862 121.862 120.678 1.184 RESID 236 (L): HA 4.255 4.255 4.135 0.120 RESID 236 (L): CA 55.757 55.757 57.266 -1.509 RESID 236 (L): CB 39.622 39.622 42.086 -2.464 RESID 236 (L): H 7.971 7.971 7.621 0.350 RESID 237 (E): N 122.004 122.004 118.261 3.743 RESID 237 (E): HA 4.174 4.174 4.230 -0.056 RESID 237 (E): CA 57.396 57.396 58.439 -1.043 RESID 237 (E): CB 27.425 27.425 29.476 -2.051 RESID 237 (E): H 8.571 8.571 8.167 0.404 RESID 238 (Q): N 120.043 120.043 117.958 2.085 RESID 238 (Q): HA 4.060 4.060 4.212 -0.152 RESID 238 (Q): CA 56.174 56.174 57.742 -1.568 RESID 238 (Q): CB 25.974 25.974 28.376 -2.402 RESID 238 (Q): H 8.168 8.168 7.628 0.540 RESID 239 (D): N 118.520 118.520 120.587 -2.067 RESID 239 (D): HA 4.489 4.489 4.524 -0.035 RESID 239 (D): CA 54.491 54.491 55.971 -1.480 RESID 239 (D): CB 38.590 38.590 41.347 -2.757 RESID 239 (D): H 8.830 8.830 7.960 0.870 RESID 240 (T): N 105.737 105.737 109.552 -3.815 RESID 240 (T): HA 4.462 4.462 4.485 -0.023 RESID 240 (T): CA 59.548 59.548 62.543 -2.995 RESID 240 (T): CB 70.045 70.045 70.571 -0.526 RESID 240 (T): H 7.927 7.927 7.896 0.031 RESID 241 (G): N 111.220 111.220 111.952 -0.732 RESID 241 (G): CA 43.996 43.996 46.130 -2.134 RESID 241 (G): H 8.273 8.273 7.998 0.275 RESID 242 (C): N 117.075 117.075 118.903 -1.828 RESID 242 (C): HA 4.975 4.975 4.829 0.146 RESID 242 (C): CA 55.698 55.698 59.266 -3.568 RESID 242 (C): H 7.609 7.609 7.563 0.046 RESID 243 (K): N 120.980 120.980 122.002 -1.022 RESID 243 (K): HA 4.628 4.628 4.567 0.061 RESID 243 (K): CA 52.337 52.337 55.564 -3.227 RESID 243 (K): CB 32.166 32.166 33.613 -1.447 RESID 243 (K): H 8.800 8.800 8.787 0.013 RESID 244 (I): N 124.101 124.101 126.225 -2.124 RESID 244 (I): HA 4.893 4.893 4.455 0.438 RESID 244 (I): CB 37.021 37.021 39.770 -2.749 RESID 244 (I): H 9.368 9.368 8.604 0.764 RESID 245 (M): N 124.778 124.778 127.733 -2.955 RESID 245 (M): HA 4.895 4.895 4.726 0.169 RESID 245 (M): CA 56.592 56.592 55.133 1.459 RESID 245 (M): H 8.938 8.938 8.585 0.353 RESID 246 (V): N 128.323 128.323 121.888 6.435 RESID 246 (V): HA 4.519 4.519 5.047 -0.528 RESID 246 (V): CA 60.826 60.826 60.933 -0.107 RESID 246 (V): CB 27.942 27.942 34.407 -6.465 RESID 246 (V): H 10.519 10.519 8.418 2.101 RESID 247 (R): N 131.251 131.251 123.965 7.286 RESID 247 (R): HA 4.564 4.564 4.484 0.080 RESID 247 (R): CA 50.885 50.885 55.036 -4.151 RESID 247 (R): H 8.823 8.823 7.966 0.857 RESID 248 (G): CA 40.579 40.579 43.932 -3.353 RESID 248 (G): H 9.651 9.651 8.386 1.265 RESID 249 (K): N 121.902 121.902 120.652 1.250 RESID 249 (K): HA 4.175 4.175 3.911 0.264 RESID 249 (K): CA 56.147 56.147 57.105 -0.958 RESID 249 (K): CB 30.081 30.081 31.439 -1.358 RESID 249 (K): H 9.021 9.021 8.875 0.146 RESID 250 (G): CA 42.573 42.573 45.115 -2.542 RESID 250 (G): H 9.642 9.642 7.837 1.805 RESID 251 (S): N 114.341 114.341 116.023 -1.682 RESID 251 (S): HA 4.010 4.010 4.412 -0.402 RESID 251 (S): CA 57.346 57.346 58.454 -1.108 RESID 251 (S): CB 60.867 60.867 63.358 -2.491 RESID 251 (S): H 8.394 8.394 8.772 -0.378 RESID 252 (M): N 120.894 120.894 120.308 0.586 RESID 252 (M): HA 4.912 4.912 4.549 0.363 RESID 252 (M): CA 52.648 52.648 56.547 -3.899 RESID 252 (M): CB 31.516 31.516 33.530 -2.014 RESID 252 (M): H 8.069 8.069 7.813 0.256 RESID 253 (R): N 123.655 123.655 118.680 4.975 RESID 253 (R): HA 4.161 4.161 4.506 -0.345 RESID 253 (R): CA 55.130 55.130 56.076 -0.946 RESID 253 (R): CB 27.905 27.905 30.741 -2.836 RESID 253 (R): H 8.603 8.603 8.565 0.038 RESID 254 (D): N 118.471 118.471 121.873 -3.402 RESID 254 (D): CB 38.398 38.398 42.253 -3.855 RESID 254 (D): H 8.131 8.131 8.079 0.052 RESID 255 (K): N 124.590 124.590 122.389 2.201 RESID 255 (K): HA 4.215 4.215 4.519 -0.304 RESID 255 (K): CA 55.313 55.313 56.166 -0.854 RESID 255 (K): CB 29.873 29.873 33.766 -3.893 RESID 255 (K): H 8.484 8.484 8.599 -0.115 RESID 256 (S): N 116.799 116.799 117.220 -0.421 RESID 256 (S): HA 4.335 4.335 4.615 -0.280 RESID 256 (S): CA 57.958 57.958 58.932 -0.974 RESID 256 (S): CB 60.238 60.238 64.196 -3.958 RESID 256 (S): H 8.425 8.425 8.996 -0.571 RESID 257 (K): N 123.862 123.862 120.489 3.373 RESID 257 (K): HA 4.135 4.135 4.431 -0.296 RESID 257 (K): CA 55.503 55.503 56.569 -1.067 RESID 257 (K): CB 30.002 30.002 33.512 -3.510 RESID 257 (K): H 7.896 7.896 8.156 -0.260 RESID 258 (E): N 121.213 121.213 118.706 2.507 RESID 258 (E): HA 4.039 4.039 3.939 0.100 RESID 258 (E): CB 27.541 27.541 29.044 -1.503 RESID 258 (E): H 8.088 8.088 7.968 0.120 RESID 259 (S): N 113.805 113.805 113.892 -0.087 RESID 259 (S): HA 4.180 4.180 4.060 0.120 RESID 259 (S): CA 57.840 57.840 58.528 -0.688 RESID 259 (S): CB 60.505 60.505 62.968 -2.463 RESID 259 (S): H 8.088 8.088 8.669 -0.581 RESID 260 (A): N 122.760 122.760 120.778 1.982 RESID 260 (A): HA 4.139 4.139 4.555 -0.416 RESID 260 (A): CA 50.798 50.798 51.556 -0.758 RESID 260 (A): CB 15.881 15.881 21.319 -5.438 RESID 260 (A): H 7.727 7.727 7.429 0.298 RESID 263 (G): N 112.290 112.290 108.839 3.451 RESID 263 (G): CA 42.713 42.713 46.214 -3.501 RESID 263 (G): H 8.937 8.937 8.376 0.561 RESID 264 (K): N 120.287 120.287 118.838 1.449 RESID 264 (K): HA 4.361 4.361 4.720 -0.359 RESID 264 (K): CA 52.901 52.901 54.855 -1.954 RESID 264 (K): H 7.859 7.859 7.500 0.359 RESID 265 (A): N 125.635 125.635 120.592 5.043 RESID 265 (A): HA 4.207 4.207 4.930 -0.723 RESID 265 (A): CA 50.709 50.709 50.119 0.590 RESID 265 (A): CB 15.840 15.840 21.898 -6.058 RESID 265 (A): H 8.433 8.433 8.411 0.022 RESID 266 (N): N 115.845 115.845 115.922 -0.077 RESID 266 (N): HA 4.576 4.576 4.720 -0.144 RESID 266 (N): CA 52.589 52.589 54.212 -1.623 RESID 266 (N): CB 35.424 35.424 38.721 -3.297 RESID 266 (N): H 8.666 8.666 8.636 0.030 RESID 267 (W): N 120.265 120.265 119.590 0.675 RESID 267 (W): HA 4.581 4.581 5.014 -0.433 RESID 267 (W): CA 54.477 54.477 55.578 -1.101 RESID 267 (W): CB 25.853 25.853 30.266 -4.413 RESID 267 (W): H 8.107 8.107 7.718 0.389 RESID 268 (E): N 117.073 117.073 116.967 0.106 RESID 268 (E): HA 4.100 4.100 3.643 0.457 RESID 268 (E): H 8.122 8.122 8.133 -0.011 RESID 269 (H): N 117.078 117.078 112.439 4.639 RESID 269 (H): HA 4.615 4.615 4.183 0.432 RESID 269 (H): CA 54.621 54.621 57.520 -2.899 RESID 269 (H): CB 28.133 28.133 28.069 0.064 RESID 269 (H): H 8.123 8.123 8.297 -0.174 RESID 270 (L): N 119.587 119.587 117.515 2.072 RESID 270 (L): HA 4.078 4.078 4.351 -0.273 RESID 270 (L): CA 53.396 53.396 54.726 -1.330 RESID 270 (L): H 7.414 7.414 7.560 -0.146 RESID 271 (E): N 116.068 116.068 114.308 1.760 RESID 271 (E): HA 4.426 4.426 4.034 0.392 RESID 271 (E): CA 53.353 53.353 56.962 -3.609 RESID 271 (E): CB 27.355 27.355 28.274 -0.919 RESID 271 (E): H 7.823 7.823 8.347 -0.524 RESID 272 (D): N 121.904 121.904 119.157 2.747 RESID 272 (D): HA 4.954 4.954 4.765 0.189 RESID 272 (D): CA 49.338 49.338 54.101 -4.763 RESID 272 (D): CB 40.693 40.693 42.320 -1.627 RESID 272 (D): H 8.203 8.203 7.893 0.310 RESID 273 (D): N 121.414 121.414 119.503 1.911 RESID 273 (D): HA 4.834 4.834 4.834 -0.000 RESID 273 (D): CA 52.365 52.365 52.080 0.285 RESID 273 (D): CB 39.709 39.709 43.849 -4.140 RESID 273 (D): H 8.676 8.676 8.743 -0.067 RESID 274 (L): N 122.979 122.979 121.655 1.324 RESID 274 (L): HA 4.630 4.630 4.485 0.145 RESID 274 (L): CA 54.081 54.081 56.032 -1.951 RESID 274 (L): CB 39.565 39.565 39.660 -0.095 RESID 274 (L): H 8.482 8.482 8.534 -0.052 RESID 275 (H): N 123.752 123.752 121.804 1.948 RESID 275 (H): HA 5.149 5.149 4.840 0.309 RESID 275 (H): CA 52.690 52.690 54.469 -1.779 RESID 275 (H): CB 28.687 28.687 33.354 -4.667 RESID 275 (H): H 9.203 9.203 8.284 0.919 RESID 276 (V): N 118.465 118.465 118.835 -0.370 RESID 276 (V): HA 4.609 4.609 4.780 -0.171 RESID 276 (V): CA 57.835 57.835 61.147 -3.312 RESID 276 (V): H 9.069 9.069 8.785 0.284 RESID 277 (L): N 127.820 127.820 127.062 0.758 RESID 277 (L): HA 5.139 5.139 5.607 -0.468 RESID 277 (L): CB 42.009 42.009 46.954 -4.945 RESID 277 (L): H 9.537 9.537 9.130 0.407 RESID 278 (V): N 124.227 124.227 123.391 0.836 RESID 278 (V): HA 4.855 4.855 4.813 0.042 RESID 278 (V): CA 58.076 58.076 60.929 -2.853 RESID 278 (V): H 8.849 8.849 8.234 0.615 RESID 279 (Q): N 126.897 126.897 127.778 -0.881 RESID 279 (Q): HA 5.404 5.404 5.243 0.161 RESID 279 (Q): CA 51.082 51.082 54.266 -3.183 RESID 279 (Q): CB 30.449 30.449 32.529 -2.080 RESID 279 (Q): H 8.982 8.982 8.814 0.168 RESID 280 (C): N 125.882 125.882 122.506 3.376 RESID 280 (C): HA 4.689 4.689 4.791 -0.102 RESID 280 (C): CB 28.581 28.581 31.148 -2.567 RESID 280 (C): H 8.965 8.965 9.050 -0.085 RESID 281 (E): N 128.541 128.541 124.465 4.076 RESID 281 (E): HA 5.693 5.693 5.160 0.533 RESID 281 (E): CA 51.662 51.662 54.830 -3.168 RESID 281 (E): CB 29.476 29.476 32.958 -3.482 RESID 281 (E): H 8.419 8.419 8.730 -0.311 RESID 282 (D): N 124.692 124.692 122.666 2.026 RESID 282 (D): HA 4.723 4.723 4.968 -0.245 RESID 282 (D): CB 40.341 40.341 44.263 -3.922 RESID 282 (D): H 8.868 8.868 8.147 0.721 RESID 283 (T): N 112.725 112.725 113.290 -0.565 RESID 283 (T): HA 4.723 4.723 4.740 -0.017 RESID 283 (T): CB 67.165 67.165 69.723 -2.558 RESID 283 (T): H 10.519 10.519 8.380 2.139 RESID 284 (E): N 122.988 122.988 120.763 2.225 RESID 284 (E): HA 3.999 3.999 4.072 -0.073 RESID 284 (E): CA 57.597 57.597 59.182 -1.585 RESID 284 (E): CB 27.567 27.567 29.378 -1.811 RESID 284 (E): H 9.108 9.108 9.036 0.072 RESID 285 (N): N 113.320 113.320 113.665 -0.345 RESID 285 (N): HA 4.562 4.562 4.858 -0.296 RESID 285 (N): CA 51.484 51.484 53.598 -2.114 RESID 285 (N): CB 34.389 34.389 38.885 -4.496 RESID 285 (N): H 8.281 8.281 8.285 -0.004 RESID 286 (R): N 118.847 118.847 117.360 1.487 RESID 286 (R): HA 4.393 4.393 4.592 -0.199 RESID 286 (R): CA 54.707 54.707 56.384 -1.677 RESID 286 (R): H 7.847 7.847 7.960 -0.113 RESID 287 (V): N 118.440 118.440 121.323 -2.883 RESID 287 (V): HA 3.697 3.697 3.735 -0.038 RESID 287 (V): CA 63.027 63.027 64.835 -1.808 RESID 287 (V): CB 28.764 28.764 32.202 -3.438 RESID 287 (V): H 8.353 8.353 8.320 0.033 RESID 288 (H): N 119.101 119.101 118.021 1.080 RESID 288 (H): HA 4.285 4.285 4.426 -0.141 RESID 288 (H): CA 56.820 56.820 59.859 -3.039 RESID 288 (H): CB 25.934 25.934 29.660 -3.726 RESID 288 (H): H 8.090 8.090 8.422 -0.332 RESID 289 (I): N 121.103 121.103 120.807 0.296 RESID 289 (I): HA 3.738 3.738 3.760 -0.022 RESID 289 (I): CA 61.959 61.959 65.376 -3.417 RESID 289 (I): CB 35.986 35.986 37.721 -1.735 RESID 289 (I): H 7.320 7.320 8.114 -0.794 RESID 290 (K): N 120.504 120.504 119.114 1.390 RESID 290 (K): HA 4.010 4.010 4.099 -0.089 RESID 290 (K): CA 57.206 57.206 59.266 -2.060 RESID 290 (K): CB 31.015 31.015 32.334 -1.319 RESID 290 (K): H 7.804 7.804 7.522 0.282 RESID 291 (L): N 119.933 119.933 122.183 -2.250 RESID 291 (L): HA 4.102 4.102 4.074 0.028 RESID 291 (L): CA 55.616 55.616 57.784 -2.168 RESID 291 (L): CB 39.739 39.739 41.114 -1.375 RESID 291 (L): H 8.192 8.192 7.525 0.667 RESID 292 (Q): N 116.950 116.950 117.341 -0.391 RESID 292 (Q): HA 3.929 3.929 4.071 -0.142 RESID 292 (Q): CA 56.535 56.535 58.518 -1.983 RESID 292 (Q): CB 25.256 25.256 28.316 -3.059 RESID 292 (Q): H 8.014 8.014 8.477 -0.463 RESID 293 (A): N 120.597 120.597 121.454 -0.857 RESID 293 (A): HA 4.232 4.232 4.285 -0.053 RESID 293 (A): CA 52.279 52.279 54.529 -2.250 RESID 293 (A): CB 15.245 15.245 18.475 -3.230 RESID 293 (A): H 7.565 7.565 7.593 -0.028 RESID 294 (A): N 121.033 121.033 121.715 -0.682 RESID 294 (A): HA 4.073 4.073 4.046 0.027 RESID 294 (A): CA 53.013 53.013 54.992 -1.979 RESID 294 (A): CB 17.471 17.471 18.917 -1.446 RESID 294 (A): H 7.873 7.873 7.815 0.058 RESID 295 (L): N 118.354 118.354 115.144 3.210 RESID 295 (L): HA 3.811 3.811 4.187 -0.376 RESID 295 (L): CA 55.744 55.744 57.202 -1.458 RESID 295 (L): CB 38.901 38.901 40.943 -2.042 RESID 295 (L): H 8.913 8.913 7.874 1.039 RESID 296 (E): N 116.959 116.959 119.326 -2.367 RESID 296 (E): HA 3.962 3.962 4.045 -0.083 RESID 296 (E): CA 56.782 56.782 59.033 -2.251 RESID 296 (E): CB 26.745 26.745 29.130 -2.385 RESID 296 (E): H 7.982 7.982 7.753 0.229 RESID 297 (Q): N 116.810 116.810 117.976 -1.166 RESID 297 (Q): HA 4.073 4.073 4.161 -0.088 RESID 297 (Q): CA 56.281 56.281 58.159 -1.878 RESID 297 (Q): H 7.362 7.362 7.665 -0.303 RESID 298 (V): N 119.803 119.803 116.424 3.379 RESID 298 (V): HA 3.473 3.473 3.790 -0.317 RESID 298 (V): CA 64.317 64.317 65.880 -1.563 RESID 298 (V): CB 28.926 28.926 31.549 -2.623 RESID 298 (V): H 8.416 8.416 7.522 0.894 RESID 299 (K): N 117.554 117.554 119.165 -1.611 RESID 299 (K): HA 3.733 3.733 4.088 -0.355 RESID 299 (K): CA 58.077 58.077 58.897 -0.820 RESID 299 (K): CB 29.544 29.544 31.897 -2.353 RESID 299 (K): H 8.618 8.618 7.700 0.918 RESID 300 (K): N 116.590 116.590 116.862 -0.272 RESID 300 (K): HA 4.040 4.040 4.213 -0.173 RESID 300 (K): CA 56.469 56.469 58.101 -1.632 RESID 300 (K): CB 29.910 29.910 32.420 -2.510 RESID 300 (K): H 7.196 7.196 7.569 -0.373 RESID 301 (L): N 117.551 117.551 118.501 -0.950 RESID 301 (L): HA 4.257 4.257 4.247 0.010 RESID 301 (L): CA 53.245 53.245 54.850 -1.605 RESID 301 (L): CB 39.570 39.570 42.822 -3.252 RESID 301 (L): H 7.470 7.470 7.460 0.010 RESID 302 (L): N 116.885 116.885 117.331 -0.446 RESID 302 (L): HA 4.376 4.376 4.435 -0.059 RESID 302 (L): CA 52.181 52.181 55.195 -3.014 RESID 302 (L): H 7.316 7.316 7.047 0.269 RESID 303 (I): N 117.289 117.289 119.282 -1.993 RESID 303 (I): HA 4.313 4.313 4.250 0.063 RESID 303 (I): CA 55.028 55.028 58.286 -3.258 RESID 303 (I): CB 36.552 36.552 38.784 -2.232 RESID 303 (I): H 6.791 6.791 7.348 -0.557 RESID 304 (P): HA 3.586 3.586 4.368 -0.782 RESID 304 (P): CA 60.079 60.079 62.484 -2.405 RESID 304 (P): CB 28.980 28.980 32.311 -3.331 RESID 305 (A): N 126.481 126.481 121.727 4.754 RESID 305 (A): HA 4.576 4.576 4.653 -0.077 RESID 305 (A): CA 47.390 47.390 49.983 -2.593 RESID 305 (A): CB 15.595 15.595 18.567 -2.973 RESID 305 (A): H 7.742 7.742 8.501 -0.759 RESID 306 (P): HA 4.364 4.364 4.420 -0.056 RESID 306 (P): CA 60.735 60.735 62.497 -1.762 RESID 306 (P): CB 29.180 29.180 32.567 -3.387 RESID 307 (E): N 124.401 124.401 121.229 3.172 RESID 307 (E): HA 4.052 4.052 4.079 -0.027 RESID 307 (E): CA 55.918 55.918 57.720 -1.802 RESID 307 (E): CB 26.963 26.963 30.008 -3.045 RESID 307 (E): H 8.797 8.797 8.723 0.074 RESID 308 (G): N 112.042 112.042 114.187 -2.145 RESID 308 (G): CA 42.933 42.933 45.694 -2.761 RESID 308 (G): H 8.135 8.135 8.945 -0.810 RESID 309 (T): N 108.826 108.826 113.546 -4.720 RESID 309 (T): CB 67.931 67.931 69.337 -1.405 RESID 309 (T): H 7.881 7.881 7.618 0.263 RESID 310 (D): N 123.569 123.569 123.381 0.188 RESID 310 (D): HA 4.441 4.441 4.857 -0.416 RESID 310 (D): CB 38.174 38.174 40.518 -2.344 RESID 310 (D): H 8.454 8.454 8.255 0.199 RESID 311 (E): N 126.501 126.501 122.460 4.041 RESID 311 (E): HA 4.140 4.140 4.129 0.011 RESID 311 (E): CA 55.684 55.684 58.411 -2.727 RESID 311 (E): CB 27.055 27.055 29.259 -2.204 RESID 311 (E): H 8.288 8.288 8.706 -0.418 RESID 312 (L): N 119.889 119.889 120.671 -0.782 RESID 312 (L): HA 4.142 4.142 4.118 0.024 RESID 312 (L): CA 55.352 55.352 57.240 -1.889 RESID 312 (L): CB 38.195 38.195 41.722 -3.527 RESID 312 (L): H 8.069 8.069 7.834 0.235 RESID 313 (K): N 122.866 122.866 118.444 4.422 RESID 313 (K): HA 4.306 4.306 4.429 -0.123 RESID 313 (K): CA 56.044 56.044 58.226 -2.182 RESID 313 (K): H 7.651 7.651 7.915 -0.264 RESID 314 (R): N 118.632 118.632 118.497 0.135 RESID 314 (R): HA 3.682 3.682 4.245 -0.562 RESID 314 (R): CA 58.003 58.003 58.720 -0.717 RESID 314 (R): CB 27.229 27.229 30.433 -3.204 RESID 314 (R): H 7.833 7.833 7.531 0.302 RESID 315 (K): N 117.264 117.264 118.851 -1.587 RESID 315 (K): HA 3.978 3.978 4.188 -0.210 RESID 315 (K): CB 29.905 29.905 32.153 -2.248 RESID 315 (K): H 7.876 7.876 8.134 -0.258 RESID 316 (Q): N 120.021 120.021 117.182 2.839 RESID 316 (Q): HA 3.968 3.968 4.322 -0.354 RESID 316 (Q): CA 56.546 56.546 57.803 -1.258 RESID 316 (Q): H 8.238 8.238 7.813 0.425 RESID 317 (L): N 116.959 116.959 120.581 -3.622 RESID 317 (L): HA 3.764 3.764 4.159 -0.395 RESID 317 (L): CA 54.973 54.973 57.013 -2.040 RESID 317 (L): H 8.283 8.283 7.500 0.783 RESID 318 (M): N 123.694 123.694 116.659 7.035 RESID 318 (M): HA 3.978 3.978 4.235 -0.257 RESID 318 (M): CB 30.412 30.412 32.177 -1.765 RESID 318 (M): H 8.317 8.317 7.509 0.808 RESID 319 (E): N 120.068 120.068 120.541 -0.473 RESID 319 (E): HA 3.782 3.782 4.103 -0.321 RESID 319 (E): CA 57.181 57.181 58.478 -1.297 RESID 319 (E): CB 26.155 26.155 29.334 -3.179 RESID 319 (E): H 8.502 8.502 7.738 0.764 RESID 320 (L): N 118.718 118.718 119.934 -1.216 RESID 320 (L): HA 3.805 3.805 4.098 -0.293 RESID 320 (L): CA 54.995 54.995 57.750 -2.755 RESID 320 (L): CB 40.486 40.486 41.899 -1.413 RESID 320 (L): H 8.579 8.579 7.884 0.695 RESID 321 (A): N 119.375 119.375 120.611 -1.236 RESID 321 (A): HA 4.134 4.134 4.311 -0.177 RESID 321 (A): CA 51.017 51.017 54.618 -3.601 RESID 321 (A): CB 14.921 14.921 18.310 -3.389 RESID 321 (A): H 6.929 6.929 7.571 -0.642 RESID 322 (I): N 120.169 120.169 118.447 1.722 RESID 322 (I): HA 3.640 3.640 3.946 -0.306 RESID 322 (I): CA 62.712 62.712 62.393 0.319 RESID 322 (I): CB 35.126 35.126 37.241 -2.115 RESID 322 (I): H 7.952 7.952 7.231 0.721 RESID 323 (I): N 121.418 121.418 120.090 1.328 RESID 323 (I): HA 3.723 3.723 3.796 -0.073 RESID 323 (I): CA 62.690 62.690 64.182 -1.492 RESID 323 (I): CB 35.749 35.749 38.330 -2.581 RESID 323 (I): H 8.109 8.109 7.859 0.250 RESID 324 (N): N 116.480 116.480 116.227 0.253 RESID 324 (N): HA 4.727 4.727 4.808 -0.081 RESID 324 (N): CB 36.180 36.180 38.905 -2.725 RESID 324 (N): H 8.458 8.458 7.895 0.563 RESID 325 (G): N 109.407 109.407 106.630 2.777 RESID 325 (G): CA 44.010 44.010 46.225 -2.215 RESID 325 (G): H 7.910 7.910 7.753 0.157 RESID 326 (T): N 110.674 110.674 115.079 -4.405 RESID 326 (T): HA 4.574 4.574 4.326 0.248 RESID 326 (T): CA 57.906 57.906 60.187 -2.281 RESID 326 (T): H 8.757 8.757 7.876 0.881 RESID 327 (Y): N 122.917 122.917 120.115 2.802 RESID 327 (Y): HA 4.263 4.263 4.400 -0.137 RESID 327 (Y): CA 56.562 56.562 57.563 -1.001 RESID 327 (Y): CB 36.024 36.024 38.737 -2.713 RESID 327 (Y): H 7.366 7.366 7.696 -0.330 RESID 328 (R): N 130.680 130.680 123.367 7.313 RESID 328 (R): HA 4.586 4.586 4.518 0.068 RESID 328 (R): CA 49.939 49.939 54.122 -4.183 RESID 328 (R): CB 28.483 28.483 31.412 -2.929 RESID 328 (R): H 9.161 9.161 8.825 0.336 RESID 329 (P): HA 4.229 4.229 4.474 -0.245 RESID 329 (P): CA 60.011 60.011 64.121 -4.110 RESID 329 (P): CB 29.053 29.053 32.078 -3.025 RESID 330 (M): N 122.104 122.104 115.594 6.510 RESID 330 (M): HA 4.407 4.407 4.165 0.242 RESID 330 (M): CA 52.812 52.812 56.795 -3.983 RESID 330 (M): CB 30.785 30.785 30.854 -0.069 RESID 330 (M): H 8.246 8.246 8.304 -0.058 RESID 331 (K): N 122.697 122.697 118.604 4.093 RESID 331 (K): HA 4.313 4.313 4.616 -0.303 RESID 331 (K): CA 53.539 53.539 55.102 -1.563 RESID 331 (K): CB 30.620 30.620 34.212 -3.592 RESID 331 (K): H 8.243 8.243 7.612 0.631 RESID 332 (S): N 118.967 118.967 116.792 2.175 RESID 332 (S): HA 4.728 4.728 4.663 0.065 RESID 332 (S): CB 60.800 60.800 63.510 -2.710 RESID 332 (S): H 8.342 8.342 8.449 -0.107 RESID 333 (P): HA 4.436 4.436 4.460 -0.024 RESID 333 (P): CA 60.532 60.532 63.346 -2.814 RESID 333 (P): CB 29.365 29.365 32.058 -2.693 RESID 334 (N): N 119.781 119.781 118.104 1.677 RESID 334 (N): HA 4.942 4.942 4.595 0.347 RESID 334 (N): CA 48.632 48.632 52.987 -4.355 RESID 334 (N): CB 36.141 36.141 37.773 -1.632 RESID 334 (N): H 8.350 8.350 8.515 -0.165 RESID 335 (P): HA 4.397 4.397 4.476 -0.079 RESID 335 (P): CA 60.840 60.840 63.102 -2.263 N HA C CA CB H RESID 197 (E): 1.756 0.003 ----- -2.679 -3.385 -0.009 RESID 198 (P): ----- 0.049 ----- -1.783 -2.347 ----- RESID 199 (A): -0.390 0.260 ----- -3.192 -0.640 -0.872 RESID 200 (G): 4.191 ----- ----- -3.205 ----- 0.213 RESID 201 (D): -1.454 -0.319 ----- -1.521 -4.212 0.586 RESID 202 (M): -1.439 -0.269 ----- -1.763 -2.179 0.004 RESID 203 (I): 0.192 -0.152 ----- -1.797 -2.008 -0.152 RESID 204 (S): -1.348 0.129 ----- -3.330 -3.139 -0.210 RESID 205 (I): -0.561 -0.021 ----- -2.986 ----- 0.193 RESID 206 (T): -0.668 0.337 ----- -2.521 -1.346 0.035 RESID 207 (E): 1.202 -0.050 ----- -1.821 -1.227 0.799 RESID 208 (K): -2.682 0.304 ----- -2.537 0.211 -0.053 RESID 209 (I): -2.756 -0.027 ----- -2.127 -0.310 0.035 RESID 210 (Y): -0.202 -0.030 ----- -0.502 -3.686 0.295 RESID 211 (V): -1.491 -0.072 ----- -3.304 -1.459 -0.386 RESID 212 (P): ----- 0.464 ----- -2.019 -4.459 ----- RESID 213 (K): 6.069 -0.108 ----- -3.685 -1.275 0.639 RESID 214 (N): -0.096 -0.149 ----- -2.308 -2.748 0.462 RESID 215 (E): 1.271 -0.221 ----- -1.697 -2.400 -0.400 RESID 216 (Y): -2.167 -0.230 ----- -2.710 -2.077 -0.153 RESID 217 (P): ----- 0.032 ----- ----- -2.302 ----- RESID 218 (D): -0.278 0.228 ----- ----- -1.625 0.331 RESID 219 (Y): 1.114 -0.264 ----- -2.212 -3.306 -0.306 RESID 220 (N): 3.742 -0.137 ----- -2.674 -3.662 0.851 RESID 221 (F): 1.570 -0.492 ----- -1.440 ----- -0.572 RESID 222 (V): -2.614 -0.612 ----- -1.005 -1.819 0.017 RESID 223 (G): -3.900 ----- ----- -3.040 ----- -0.498 RESID 224 (R): -2.425 -0.045 ----- -2.578 ----- -0.801 RESID 225 (I): -1.946 -0.337 ----- -2.681 -2.647 -0.925 RESID 226 (L): -1.960 -0.436 ----- -0.396 -3.894 0.010 RESID 227 (G): 0.196 ----- ----- -2.275 ----- 0.466 RESID 228 (P): ----- 0.096 ----- -3.013 -3.493 ----- RESID 229 (R): 1.558 0.238 ----- -3.163 ----- 2.092 RESID 230 (G): 1.173 ----- ----- -1.875 ----- -0.106 RESID 231 (M): -4.289 -0.051 ----- ----- -2.421 -0.104 RESID 232 (T): 5.010 -0.040 ----- -1.542 -3.867 0.402 RESID 233 (A): 3.191 -0.198 ----- -1.535 -3.211 0.035 RESID 234 (K): -2.284 0.094 ----- ----- ----- 0.292 RESID 235 (Q): 1.358 -0.162 ----- -2.193 -2.846 0.454 RESID 236 (L): 1.184 0.120 ----- -1.509 -2.464 0.350 RESID 237 (E): 3.743 -0.056 ----- -1.043 -2.051 0.404 RESID 238 (Q): 2.085 -0.152 ----- -1.568 -2.402 0.540 RESID 239 (D): -2.067 -0.035 ----- -1.480 -2.757 0.870 RESID 240 (T): -3.815 -0.023 ----- -2.995 -0.526 0.031 RESID 241 (G): -0.732 ----- ----- -2.134 ----- 0.275 RESID 242 (C): -1.828 0.146 ----- -3.568 ----- 0.046 RESID 243 (K): -1.022 0.061 ----- -3.227 -1.447 0.013 RESID 244 (I): -2.124 0.438 ----- ----- -2.749 0.764 RESID 245 (M): -2.955 0.169 ----- 1.459 ----- 0.353 RESID 246 (V): 6.435 -0.528 ----- -0.107 -6.465 2.101 RESID 247 (R): 7.286 0.080 ----- -4.151 ----- 0.857 RESID 248 (G): ----- ----- ----- -3.353 ----- 1.265 RESID 249 (K): 1.250 0.264 ----- -0.958 -1.358 0.146 RESID 250 (G): ----- ----- ----- -2.542 ----- 1.805 RESID 251 (S): -1.682 -0.402 ----- -1.108 -2.491 -0.378 RESID 252 (M): 0.586 0.363 ----- -3.899 -2.014 0.256 RESID 253 (R): 4.975 -0.345 ----- -0.946 -2.836 0.038 RESID 254 (D): -3.402 ----- ----- ----- -3.855 0.052 RESID 255 (K): 2.201 -0.304 ----- -0.854 -3.893 -0.115 RESID 256 (S): -0.421 -0.280 ----- -0.974 -3.958 -0.571 RESID 257 (K): 3.373 -0.296 ----- -1.067 -3.510 -0.260 RESID 258 (E): 2.507 0.100 ----- ----- -1.503 0.120 RESID 259 (S): -0.087 0.120 ----- -0.688 -2.463 -0.581 RESID 260 (A): 1.982 -0.416 ----- -0.758 -5.438 0.298 RESID 263 (G): 3.451 ----- ----- -3.501 ----- 0.561 RESID 264 (K): 1.449 -0.359 ----- -1.954 ----- 0.359 RESID 265 (A): 5.043 -0.723 ----- 0.590 -6.058 0.022 RESID 266 (N): -0.077 -0.144 ----- -1.623 -3.297 0.030 RESID 267 (W): 0.675 -0.433 ----- -1.101 -4.413 0.389 RESID 268 (E): 0.106 0.457 ----- ----- ----- -0.011 RESID 269 (H): 4.639 0.432 ----- -2.899 0.064 -0.174 RESID 270 (L): 2.072 -0.273 ----- -1.330 ----- -0.146 RESID 271 (E): 1.760 0.392 ----- -3.609 -0.919 -0.524 RESID 272 (D): 2.747 0.189 ----- -4.763 -1.627 0.310 RESID 273 (D): 1.911 -0.000 ----- 0.285 -4.140 -0.067 RESID 274 (L): 1.324 0.145 ----- -1.951 -0.095 -0.052 RESID 275 (H): 1.948 0.309 ----- -1.779 -4.667 0.919 RESID 276 (V): -0.370 -0.171 ----- -3.312 ----- 0.284 RESID 277 (L): 0.758 -0.468 ----- ----- -4.945 0.407 RESID 278 (V): 0.836 0.042 ----- -2.853 ----- 0.615 RESID 279 (Q): -0.881 0.161 ----- -3.183 -2.080 0.168 RESID 280 (C): 3.376 -0.102 ----- ----- -2.567 -0.085 RESID 281 (E): 4.076 0.533 ----- -3.168 -3.482 -0.311 RESID 282 (D): 2.026 -0.245 ----- ----- -3.922 0.721 RESID 283 (T): -0.565 -0.017 ----- ----- -2.558 2.139 RESID 284 (E): 2.225 -0.073 ----- -1.585 -1.811 0.072 RESID 285 (N): -0.345 -0.296 ----- -2.114 -4.496 -0.004 RESID 286 (R): 1.487 -0.199 ----- -1.677 ----- -0.113 RESID 287 (V): -2.883 -0.038 ----- -1.808 -3.438 0.033 RESID 288 (H): 1.080 -0.141 ----- -3.039 -3.726 -0.332 RESID 289 (I): 0.296 -0.022 ----- -3.417 -1.735 -0.794 RESID 290 (K): 1.390 -0.089 ----- -2.060 -1.319 0.282 RESID 291 (L): -2.250 0.028 ----- -2.168 -1.375 0.667 RESID 292 (Q): -0.391 -0.142 ----- -1.983 -3.059 -0.463 RESID 293 (A): -0.857 -0.053 ----- -2.250 -3.230 -0.028 RESID 294 (A): -0.682 0.027 ----- -1.979 -1.446 0.058 RESID 295 (L): 3.210 -0.376 ----- -1.458 -2.042 1.039 RESID 296 (E): -2.367 -0.083 ----- -2.251 -2.385 0.229 RESID 297 (Q): -1.166 -0.088 ----- -1.878 ----- -0.303 RESID 298 (V): 3.379 -0.317 ----- -1.563 -2.623 0.894 RESID 299 (K): -1.611 -0.355 ----- -0.820 -2.353 0.918 RESID 300 (K): -0.272 -0.173 ----- -1.632 -2.510 -0.373 RESID 301 (L): -0.950 0.010 ----- -1.605 -3.252 0.010 RESID 302 (L): -0.446 -0.059 ----- -3.014 ----- 0.269 RESID 303 (I): -1.993 0.063 ----- -3.258 -2.232 -0.557 RESID 304 (P): ----- -0.782 ----- -2.405 -3.331 ----- RESID 305 (A): 4.754 -0.077 ----- -2.593 -2.973 -0.759 RESID 306 (P): ----- -0.056 ----- -1.762 -3.387 ----- RESID 307 (E): 3.172 -0.027 ----- -1.802 -3.045 0.074 RESID 308 (G): -2.145 ----- ----- -2.761 ----- -0.810 RESID 309 (T): -4.720 ----- ----- ----- -1.405 0.263 RESID 310 (D): 0.188 -0.416 ----- ----- -2.344 0.199 RESID 311 (E): 4.041 0.011 ----- -2.727 -2.204 -0.418 RESID 312 (L): -0.782 0.024 ----- -1.889 -3.527 0.235 RESID 313 (K): 4.422 -0.123 ----- -2.182 ----- -0.264 RESID 314 (R): 0.135 -0.562 ----- -0.717 -3.204 0.302 RESID 315 (K): -1.587 -0.210 ----- ----- -2.248 -0.258 RESID 316 (Q): 2.839 -0.354 ----- -1.258 ----- 0.425 RESID 317 (L): -3.622 -0.395 ----- -2.040 ----- 0.783 RESID 318 (M): 7.035 -0.257 ----- ----- -1.765 0.808 RESID 319 (E): -0.473 -0.321 ----- -1.297 -3.179 0.764 RESID 320 (L): -1.216 -0.293 ----- -2.755 -1.413 0.695 RESID 321 (A): -1.236 -0.177 ----- -3.601 -3.389 -0.642 RESID 322 (I): 1.722 -0.306 ----- 0.319 -2.115 0.721 RESID 323 (I): 1.328 -0.073 ----- -1.492 -2.581 0.250 RESID 324 (N): 0.253 -0.081 ----- ----- -2.725 0.563 RESID 325 (G): 2.777 ----- ----- -2.215 ----- 0.157 RESID 326 (T): -4.405 0.248 ----- -2.281 ----- 0.881 RESID 327 (Y): 2.802 -0.137 ----- -1.001 -2.713 -0.330 RESID 328 (R): 7.313 0.068 ----- -4.183 -2.929 0.336 RESID 329 (P): ----- -0.245 ----- -4.110 -3.025 ----- RESID 330 (M): 6.510 0.242 ----- -3.983 -0.069 -0.058 RESID 331 (K): 4.093 -0.303 ----- -1.563 -3.592 0.631 RESID 332 (S): 2.175 0.065 ----- ----- -2.710 -0.107 RESID 333 (P): ----- -0.024 ----- -2.814 -2.693 ----- RESID 334 (N): 1.677 0.347 ----- -4.355 -1.632 -0.165 RESID 335 (P): ----- -0.079 ----- -2.263 ----- ----- DATA CS_STAT_INFO N RMS: 2.732 ppm Count: 126 Average Difference: -0.685 +/- 2.655 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 145 Average Difference: 0.044 +/- 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: 2.395 ppm Count: 120 Average Difference: 2.141 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 2.906 ppm Count: 107 Average Difference: 2.644 +/- 1.212 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 128 Average Difference: -0.177 +/- 0.561 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 196 (P): HA 4.520 4.520 4.547 -0.027 RESID 196 (P): CA 59.450 59.450 62.262 -2.812 RESID 196 (P): CB 29.740 29.740 32.352 -2.611 RESID 197 (E): N 120.775 120.775 118.744 2.031 RESID 197 (E): HA 4.403 4.403 4.376 0.027 RESID 197 (E): CA 52.272 52.272 55.280 -3.008 RESID 197 (E): CB 26.014 26.014 29.337 -3.323 RESID 197 (E): H 8.420 8.420 8.372 0.048 RESID 198 (P): HA 4.293 4.293 4.435 -0.142 RESID 198 (P): CA 61.523 61.523 62.833 -1.310 RESID 198 (P): CB 29.844 29.844 32.675 -2.831 RESID 199 (A): N 123.905 123.905 124.938 -1.033 RESID 199 (A): HA 4.548 4.548 4.458 0.090 RESID 199 (A): CA 49.701 49.701 51.936 -2.235 RESID 199 (A): CB 18.693 18.693 20.021 -1.328 RESID 199 (A): H 7.598 7.598 8.142 -0.544 RESID 200 (G): N 109.462 109.462 105.928 3.534 RESID 200 (G): CA 41.807 41.807 45.535 -3.728 RESID 200 (G): H 8.490 8.490 8.881 -0.391 RESID 201 (D): N 119.091 119.091 118.166 0.925 RESID 201 (D): HA 4.594 4.594 4.725 -0.131 RESID 201 (D): CA 51.689 51.689 53.229 -1.540 RESID 201 (D): CB 39.128 39.128 43.175 -4.047 RESID 201 (D): H 8.568 8.568 7.688 0.880 RESID 202 (M): N 119.572 119.572 120.938 -1.366 RESID 202 (M): HA 4.245 4.245 4.497 -0.252 RESID 202 (M): CA 53.090 53.090 55.060 -1.970 RESID 202 (M): CB 30.395 30.395 33.393 -2.998 RESID 202 (M): H 8.448 8.448 8.292 0.156 RESID 203 (I): N 123.952 123.952 126.673 -2.721 RESID 203 (I): HA 4.514 4.514 4.545 -0.031 RESID 203 (I): CA 57.199 57.199 59.129 -1.930 RESID 203 (I): CB 38.868 38.868 40.975 -2.107 RESID 203 (I): H 8.761 8.761 8.860 -0.099 RESID 204 (S): N 116.306 116.306 118.212 -1.906 RESID 204 (S): HA 5.443 5.443 5.386 0.057 RESID 204 (S): CA 53.196 53.196 56.607 -3.411 RESID 204 (S): CB 61.597 61.597 64.926 -3.329 RESID 204 (S): H 8.031 8.031 8.238 -0.207 RESID 205 (I): N 126.202 126.202 126.087 0.115 RESID 205 (I): HA 4.587 4.587 4.713 -0.126 RESID 205 (I): CA 57.379 57.379 60.519 -3.140 RESID 205 (I): H 8.885 8.885 9.014 -0.129 RESID 206 (T): N 117.531 117.531 116.607 0.924 RESID 206 (T): HA 5.401 5.401 5.094 0.307 RESID 206 (T): CA 57.951 57.951 60.664 -2.713 RESID 206 (T): CB 69.033 69.033 70.528 -1.495 RESID 206 (T): H 8.191 8.191 8.217 -0.026 RESID 207 (E): N 125.429 125.429 123.545 1.884 RESID 207 (E): HA 4.665 4.665 4.741 -0.076 RESID 207 (E): CA 52.426 52.426 54.413 -1.987 RESID 207 (E): CB 31.341 31.341 33.557 -2.216 RESID 207 (E): H 9.087 9.087 8.455 0.632 RESID 208 (K): N 123.082 123.082 124.341 -1.259 RESID 208 (K): HA 5.125 5.125 4.796 0.329 RESID 208 (K): CA 52.331 52.331 55.654 -3.324 RESID 208 (K): CB 32.992 32.992 33.066 -0.074 RESID 208 (K): H 8.512 8.512 8.568 -0.056 RESID 209 (I): N 125.011 125.011 128.914 -3.903 RESID 209 (I): HA 4.402 4.402 4.404 -0.002 RESID 209 (I): CA 56.865 56.865 60.761 -3.896 RESID 209 (I): CB 38.232 38.232 40.009 -1.777 RESID 209 (I): H 9.013 9.013 9.124 -0.111 RESID 210 (Y): N 126.042 126.042 127.015 -0.973 RESID 210 (Y): HA 4.409 4.409 4.416 -0.007 RESID 210 (Y): CA 58.038 58.038 59.530 -1.492 RESID 210 (Y): CB 35.578 35.578 39.174 -3.596 RESID 210 (Y): H 9.007 9.007 8.641 0.366 RESID 211 (V): N 122.127 122.127 123.787 -1.660 RESID 211 (V): HA 3.972 3.972 3.979 -0.007 RESID 211 (V): CA 56.961 56.961 61.051 -4.090 RESID 211 (V): CB 30.205 30.205 32.062 -1.857 RESID 211 (V): H 7.831 7.831 8.218 -0.387 RESID 212 (P): HA 5.042 5.042 4.568 0.474 RESID 212 (P): CA 60.929 60.929 62.948 -2.019 RESID 212 (P): CB 25.418 25.418 29.873 -4.455 RESID 213 (K): N 124.972 124.972 118.420 6.552 RESID 213 (K): HA 4.243 4.243 4.383 -0.140 RESID 213 (K): CA 55.431 55.431 58.985 -3.554 RESID 213 (K): CB 30.209 30.209 31.393 -1.184 RESID 213 (K): H 8.568 8.568 7.840 0.728 RESID 214 (N): N 115.132 115.132 116.572 -1.440 RESID 214 (N): HA 4.461 4.461 4.637 -0.176 RESID 214 (N): CA 52.661 52.661 55.292 -2.631 RESID 214 (N): CB 35.061 35.061 38.046 -2.985 RESID 214 (N): H 8.696 8.696 8.448 0.248 RESID 215 (E): N 118.788 118.788 117.928 0.860 RESID 215 (E): HA 3.974 3.974 4.302 -0.328 RESID 215 (E): CA 55.537 55.537 56.693 -1.156 RESID 215 (E): CB 28.048 28.048 31.046 -2.998 RESID 215 (E): H 7.708 7.708 8.018 -0.310 RESID 216 (Y): N 115.941 115.941 119.312 -3.371 RESID 216 (Y): HA 5.075 5.075 5.042 0.033 RESID 216 (Y): CA 52.336 52.336 55.518 -3.182 RESID 216 (Y): CB 36.207 36.207 38.473 -2.266 RESID 216 (Y): H 7.333 7.333 7.362 -0.029 RESID 217 (P): HA 4.723 4.723 4.794 -0.071 RESID 217 (P): CB 29.600 29.600 32.157 -2.557 RESID 218 (D): N 116.369 116.369 117.279 -0.910 RESID 218 (D): HA 4.806 4.806 4.726 0.080 RESID 218 (D): CB 38.614 38.614 41.157 -2.543 RESID 218 (D): H 8.612 8.612 8.264 0.348 RESID 219 (Y): N 122.283 122.283 120.083 2.200 RESID 219 (Y): HA 4.200 4.200 4.540 -0.340 RESID 219 (Y): CA 55.811 55.811 57.878 -2.067 RESID 219 (Y): CB 37.281 37.281 40.393 -3.112 RESID 219 (Y): H 7.482 7.482 7.691 -0.209 RESID 220 (N): N 126.813 126.813 123.520 3.293 RESID 220 (N): HA 4.665 4.665 4.812 -0.147 RESID 220 (N): CA 48.256 48.256 50.770 -2.514 RESID 220 (N): CB 33.860 33.860 37.221 -3.361 RESID 220 (N): H 8.305 8.305 7.442 0.863 RESID 221 (F): N 124.085 124.085 121.324 2.761 RESID 221 (F): HA 4.009 4.009 4.402 -0.393 RESID 221 (F): CA 59.829 59.829 61.409 -1.580 RESID 221 (F): H 8.037 8.037 8.423 -0.386 RESID 222 (V): N 116.566 116.566 119.143 -2.577 RESID 222 (V): HA 3.094 3.094 3.667 -0.573 RESID 222 (V): CA 65.205 65.205 66.227 -1.022 RESID 222 (V): CB 29.151 29.151 31.162 -2.011 RESID 222 (V): H 8.198 8.198 8.160 0.038 RESID 223 (G): N 102.649 102.649 105.105 -2.456 RESID 223 (G): CA 43.339 43.339 46.418 -3.079 RESID 223 (G): H 7.674 7.674 8.217 -0.543 RESID 224 (R): N 119.227 119.227 120.396 -1.169 RESID 224 (R): HA 4.188 4.188 4.285 -0.097 RESID 224 (R): CA 54.847 54.847 57.953 -3.107 RESID 224 (R): H 6.626 6.626 7.518 -0.892 RESID 225 (I): N 116.401 116.401 119.608 -3.207 RESID 225 (I): HA 3.611 3.611 3.848 -0.237 RESID 225 (I): CA 60.810 60.810 64.105 -3.295 RESID 225 (I): CB 36.034 36.034 38.522 -2.488 RESID 225 (I): H 7.353 7.353 8.402 -1.049 RESID 226 (L): N 113.863 113.863 115.942 -2.079 RESID 226 (L): HA 3.817 3.817 4.273 -0.456 RESID 226 (L): CA 54.884 54.884 55.408 -0.524 RESID 226 (L): CB 38.696 38.696 42.433 -3.737 RESID 226 (L): H 7.466 7.466 7.700 -0.234 RESID 227 (G): N 105.825 105.825 105.402 0.423 RESID 227 (G): CA 41.976 41.976 44.379 -2.403 RESID 227 (G): H 7.998 7.998 7.586 0.412 RESID 228 (P): HA 4.587 4.587 4.496 0.091 RESID 228 (P): CA 60.393 60.393 63.408 -3.015 RESID 228 (P): CB 28.263 28.263 31.737 -3.474 RESID 229 (R): N 122.741 122.741 121.033 1.708 RESID 229 (R): HA 4.157 4.157 3.914 0.243 RESID 229 (R): CA 53.711 53.711 56.867 -3.156 RESID 229 (R): H 11.042 11.042 8.952 2.090 RESID 230 (G): N 105.308 105.308 104.223 1.085 RESID 230 (G): CA 43.870 43.870 45.873 -2.003 RESID 230 (G): H 7.963 7.963 8.006 -0.043 RESID 231 (M): N 115.436 115.436 119.597 -4.161 RESID 231 (M): HA 4.060 4.060 4.151 -0.091 RESID 231 (M): CB 30.186 30.186 32.659 -2.473 RESID 231 (M): H 8.273 8.273 8.345 -0.073 RESID 232 (T): N 120.097 120.097 115.105 4.992 RESID 232 (T): HA 4.064 4.064 4.261 -0.197 RESID 232 (T): CA 64.205 64.205 65.813 -1.608 RESID 232 (T): CB 64.934 64.934 68.756 -3.822 RESID 232 (T): H 8.243 8.243 7.852 0.391 RESID 233 (A): N 128.050 128.050 124.856 3.194 RESID 233 (A): HA 3.983 3.983 4.209 -0.226 RESID 233 (A): CA 53.223 53.223 54.888 -1.665 RESID 233 (A): CB 15.405 15.405 18.519 -3.114 RESID 233 (A): H 7.596 7.596 7.481 0.115 RESID 234 (K): N 116.387 116.387 118.767 -2.380 RESID 234 (K): HA 4.178 4.178 4.069 0.109 RESID 234 (K): H 8.600 8.600 8.134 0.466 RESID 235 (Q): N 120.486 120.486 118.988 1.498 RESID 235 (Q): HA 3.995 3.995 4.144 -0.149 RESID 235 (Q): CA 56.028 56.028 58.697 -2.670 RESID 235 (Q): CB 25.560 25.560 28.777 -3.217 RESID 235 (Q): H 8.021 8.021 7.548 0.473 RESID 236 (L): N 121.862 121.862 120.641 1.221 RESID 236 (L): HA 4.255 4.255 4.139 0.116 RESID 236 (L): CA 55.757 55.757 57.357 -1.600 RESID 236 (L): CB 39.622 39.622 42.259 -2.637 RESID 236 (L): H 7.971 7.971 7.744 0.227 RESID 237 (E): N 122.004 122.004 118.223 3.781 RESID 237 (E): HA 4.174 4.174 4.259 -0.085 RESID 237 (E): CA 57.396 57.396 58.253 -0.857 RESID 237 (E): CB 27.425 27.425 29.534 -2.109 RESID 237 (E): H 8.571 8.571 7.993 0.578 RESID 238 (Q): N 120.043 120.043 117.663 2.380 RESID 238 (Q): HA 4.060 4.060 4.211 -0.151 RESID 238 (Q): CA 56.174 56.174 57.825 -1.651 RESID 238 (Q): CB 25.974 25.974 28.631 -2.657 RESID 238 (Q): H 8.168 8.168 7.627 0.541 RESID 239 (D): N 118.520 118.520 121.820 -3.300 RESID 239 (D): HA 4.489 4.489 4.533 -0.044 RESID 239 (D): CA 54.491 54.491 56.009 -1.518 RESID 239 (D): CB 38.590 38.590 41.459 -2.869 RESID 239 (D): H 8.830 8.830 7.986 0.844 RESID 240 (T): N 105.737 105.737 108.691 -2.954 RESID 240 (T): HA 4.462 4.462 4.520 -0.058 RESID 240 (T): CA 59.548 59.548 61.908 -2.360 RESID 240 (T): CB 70.045 70.045 70.383 -0.339 RESID 240 (T): H 7.927 7.927 7.707 0.220 RESID 241 (G): N 111.220 111.220 111.116 0.104 RESID 241 (G): CA 43.996 43.996 45.658 -1.662 RESID 241 (G): H 8.273 8.273 7.757 0.516 RESID 242 (C): N 117.075 117.075 118.864 -1.789 RESID 242 (C): HA 4.975 4.975 4.797 0.178 RESID 242 (C): CA 55.698 55.698 58.379 -2.681 RESID 242 (C): H 7.609 7.609 7.574 0.035 RESID 243 (K): N 120.980 120.980 121.396 -0.416 RESID 243 (K): HA 4.628 4.628 4.500 0.128 RESID 243 (K): CA 52.337 52.337 55.656 -3.319 RESID 243 (K): CB 32.166 32.166 33.938 -1.772 RESID 243 (K): H 8.800 8.800 8.651 0.149 RESID 244 (I): N 124.101 124.101 127.050 -2.949 RESID 244 (I): HA 4.893 4.893 4.718 0.175 RESID 244 (I): CB 37.021 37.021 39.541 -2.520 RESID 244 (I): H 9.368 9.368 8.398 0.970 RESID 245 (M): N 124.778 124.778 126.919 -2.141 RESID 245 (M): HA 4.895 4.895 4.757 0.138 RESID 245 (M): CA 56.592 56.592 55.075 1.517 RESID 245 (M): H 8.938 8.938 8.447 0.491 RESID 246 (V): N 128.323 128.323 121.757 6.566 RESID 246 (V): HA 4.519 4.519 5.016 -0.497 RESID 246 (V): CA 60.826 60.826 61.012 -0.186 RESID 246 (V): CB 27.942 27.942 35.103 -7.161 RESID 246 (V): H 10.519 10.519 8.406 2.113 RESID 247 (R): N 131.251 131.251 124.243 7.008 RESID 247 (R): HA 4.564 4.564 5.096 -0.532 RESID 247 (R): CA 50.885 50.885 54.213 -3.328 RESID 247 (R): H 8.823 8.823 8.418 0.405 RESID 248 (G): CA 40.579 40.579 45.686 -5.107 RESID 248 (G): H 9.651 9.651 8.261 1.390 RESID 249 (K): N 121.902 121.902 122.187 -0.285 RESID 249 (K): HA 4.175 4.175 4.073 0.102 RESID 249 (K): CA 56.147 56.147 58.702 -2.555 RESID 249 (K): CB 30.081 30.081 32.641 -2.560 RESID 249 (K): H 9.021 9.021 8.206 0.815 RESID 250 (G): CA 42.573 42.573 45.569 -2.996 RESID 250 (G): H 9.642 9.642 8.511 1.131 RESID 251 (S): N 114.341 114.341 115.731 -1.390 RESID 251 (S): HA 4.010 4.010 4.660 -0.650 RESID 251 (S): CA 57.346 57.346 58.012 -0.666 RESID 251 (S): CB 60.867 60.867 63.424 -2.557 RESID 251 (S): H 8.394 8.394 7.720 0.674 RESID 252 (M): N 120.894 120.894 121.690 -0.796 RESID 252 (M): HA 4.912 4.912 4.324 0.588 RESID 252 (M): CA 52.648 52.648 55.717 -3.069 RESID 252 (M): CB 31.516 31.516 32.614 -1.098 RESID 252 (M): H 8.069 8.069 7.466 0.603 RESID 253 (R): N 123.655 123.655 114.915 8.740 RESID 253 (R): HA 4.161 4.161 3.995 0.166 RESID 253 (R): CA 55.130 55.130 56.782 -1.652 RESID 253 (R): CB 27.905 27.905 27.018 0.887 RESID 253 (R): H 8.603 8.603 8.359 0.244 RESID 254 (D): N 118.471 118.471 118.337 0.134 RESID 254 (D): CB 38.398 38.398 41.333 -2.935 RESID 254 (D): H 8.131 8.131 8.608 -0.477 RESID 255 (K): N 124.590 124.590 117.240 7.350 RESID 255 (K): HA 4.215 4.215 4.551 -0.336 RESID 255 (K): CA 55.313 55.313 55.029 0.284 RESID 255 (K): CB 29.873 29.873 35.027 -5.154 RESID 255 (K): H 8.484 8.484 7.506 0.978 RESID 256 (S): N 116.799 116.799 114.394 2.405 RESID 256 (S): HA 4.335 4.335 4.538 -0.203 RESID 256 (S): CA 57.958 57.958 58.533 -0.575 RESID 256 (S): CB 60.238 60.238 63.871 -3.633 RESID 256 (S): H 8.425 8.425 8.270 0.155 RESID 257 (K): N 123.862 123.862 119.037 4.825 RESID 257 (K): HA 4.135 4.135 4.427 -0.292 RESID 257 (K): CA 55.503 55.503 56.070 -0.567 RESID 257 (K): CB 30.002 30.002 32.906 -2.904 RESID 257 (K): H 7.896 7.896 7.723 0.173 RESID 258 (E): N 121.213 121.213 121.400 -0.187 RESID 258 (E): HA 4.039 4.039 4.393 -0.354 RESID 258 (E): CB 27.541 27.541 30.729 -3.188 RESID 258 (E): H 8.088 8.088 8.082 0.006 RESID 259 (S): N 113.805 113.805 118.192 -4.387 RESID 259 (S): HA 4.180 4.180 4.609 -0.429 RESID 259 (S): CA 57.840 57.840 57.584 0.256 RESID 259 (S): CB 60.505 60.505 64.758 -4.253 RESID 259 (S): H 8.088 8.088 8.426 -0.338 RESID 260 (A): N 122.760 122.760 124.808 -2.048 RESID 260 (A): HA 4.139 4.139 3.960 0.179 RESID 260 (A): CA 50.798 50.798 52.697 -1.899 RESID 260 (A): CB 15.881 15.881 18.773 -2.892 RESID 260 (A): H 7.727 7.727 8.285 -0.558 RESID 263 (G): N 112.290 112.290 112.831 -0.541 RESID 263 (G): CA 42.713 42.713 45.159 -2.446 RESID 263 (G): H 8.937 8.937 8.549 0.388 RESID 264 (K): N 120.287 120.287 121.938 -1.651 RESID 264 (K): HA 4.361 4.361 4.522 -0.161 RESID 264 (K): CA 52.901 52.901 54.766 -1.865 RESID 264 (K): H 7.859 7.859 8.065 -0.206 RESID 265 (A): N 125.635 125.635 123.810 1.825 RESID 265 (A): HA 4.207 4.207 4.387 -0.180 RESID 265 (A): CA 50.709 50.709 52.013 -1.304 RESID 265 (A): CB 15.840 15.840 19.352 -3.511 RESID 265 (A): H 8.433 8.433 8.508 -0.075 RESID 266 (N): N 115.845 115.845 114.460 1.385 RESID 266 (N): HA 4.576 4.576 4.403 0.173 RESID 266 (N): CA 52.589 52.589 53.961 -1.372 RESID 266 (N): CB 35.424 35.424 37.604 -2.180 RESID 266 (N): H 8.666 8.666 8.551 0.115 RESID 267 (W): N 120.265 120.265 117.346 2.919 RESID 267 (W): HA 4.581 4.581 4.978 -0.397 RESID 267 (W): CA 54.477 54.477 55.666 -1.189 RESID 267 (W): CB 25.853 25.853 30.109 -4.256 RESID 267 (W): H 8.107 8.107 7.694 0.413 RESID 268 (E): N 117.073 117.073 119.657 -2.584 RESID 268 (E): HA 4.100 4.100 4.392 -0.292 RESID 268 (E): H 8.122 8.122 8.538 -0.416 RESID 269 (H): N 117.078 117.078 117.825 -0.747 RESID 269 (H): HA 4.615 4.615 4.201 0.414 RESID 269 (H): CA 54.621 54.621 56.028 -1.407 RESID 269 (H): CB 28.133 28.133 28.327 -0.194 RESID 269 (H): H 8.123 8.123 8.530 -0.407 RESID 270 (L): N 119.587 119.587 120.198 -0.611 RESID 270 (L): HA 4.078 4.078 3.917 0.161 RESID 270 (L): CA 53.396 53.396 56.718 -3.321 RESID 270 (L): H 7.414 7.414 8.445 -1.031 RESID 271 (E): N 116.068 116.068 117.061 -0.993 RESID 271 (E): HA 4.426 4.426 4.225 0.201 RESID 271 (E): CA 53.353 53.353 56.460 -3.107 RESID 271 (E): CB 27.355 27.355 29.304 -1.949 RESID 271 (E): H 7.823 7.823 8.319 -0.496 RESID 272 (D): N 121.904 121.904 121.177 0.727 RESID 272 (D): HA 4.954 4.954 4.584 0.370 RESID 272 (D): CA 49.338 49.338 55.154 -5.816 RESID 272 (D): CB 40.693 40.693 41.634 -0.941 RESID 272 (D): H 8.203 8.203 7.880 0.323 RESID 273 (D): N 121.414 121.414 120.740 0.674 RESID 273 (D): HA 4.834 4.834 4.668 0.166 RESID 273 (D): CA 52.365 52.365 54.680 -2.315 RESID 273 (D): CB 39.709 39.709 42.230 -2.521 RESID 273 (D): H 8.676 8.676 8.588 0.088 RESID 274 (L): N 122.979 122.979 119.479 3.500 RESID 274 (L): HA 4.630 4.630 4.590 0.040 RESID 274 (L): CA 54.081 54.081 55.693 -1.612 RESID 274 (L): CB 39.565 39.565 40.812 -1.248 RESID 274 (L): H 8.482 8.482 8.432 0.050 RESID 275 (H): N 123.752 123.752 120.411 3.341 RESID 275 (H): HA 5.149 5.149 4.744 0.405 RESID 275 (H): CA 52.690 52.690 54.047 -1.357 RESID 275 (H): CB 28.687 28.687 33.023 -4.336 RESID 275 (H): H 9.203 9.203 8.887 0.316 RESID 276 (V): N 118.465 118.465 119.662 -1.197 RESID 276 (V): HA 4.609 4.609 4.818 -0.209 RESID 276 (V): CA 57.835 57.835 61.031 -3.196 RESID 276 (V): H 9.069 9.069 8.751 0.318 RESID 277 (L): N 127.820 127.820 125.829 1.991 RESID 277 (L): HA 5.139 5.139 5.621 -0.482 RESID 277 (L): CB 42.009 42.009 46.990 -4.981 RESID 277 (L): H 9.537 9.537 9.016 0.521 RESID 278 (V): N 124.227 124.227 123.476 0.751 RESID 278 (V): HA 4.855 4.855 4.816 0.039 RESID 278 (V): CA 58.076 58.076 61.222 -3.146 RESID 278 (V): H 8.849 8.849 8.409 0.440 RESID 279 (Q): N 126.897 126.897 127.652 -0.755 RESID 279 (Q): HA 5.404 5.404 5.146 0.258 RESID 279 (Q): CA 51.082 51.082 54.550 -3.468 RESID 279 (Q): CB 30.449 30.449 32.051 -1.603 RESID 279 (Q): H 8.982 8.982 8.854 0.128 RESID 280 (C): N 125.882 125.882 122.995 2.887 RESID 280 (C): HA 4.689 4.689 4.862 -0.173 RESID 280 (C): CB 28.581 28.581 30.408 -1.827 RESID 280 (C): H 8.965 8.965 9.242 -0.277 RESID 281 (E): N 128.541 128.541 126.443 2.098 RESID 281 (E): HA 5.693 5.693 5.144 0.549 RESID 281 (E): CA 51.662 51.662 54.867 -3.205 RESID 281 (E): CB 29.476 29.476 32.886 -3.409 RESID 281 (E): H 8.419 8.419 8.715 -0.296 RESID 282 (D): N 124.692 124.692 122.803 1.889 RESID 282 (D): HA 4.723 4.723 4.931 -0.208 RESID 282 (D): CB 40.341 40.341 44.356 -4.015 RESID 282 (D): H 8.868 8.868 8.086 0.782 RESID 283 (T): N 112.725 112.725 113.342 -0.617 RESID 283 (T): HA 4.723 4.723 4.690 0.033 RESID 283 (T): CB 67.165 67.165 69.615 -2.450 RESID 283 (T): H 10.519 10.519 8.384 2.135 RESID 284 (E): N 122.988 122.988 120.736 2.252 RESID 284 (E): HA 3.999 3.999 3.913 0.086 RESID 284 (E): CA 57.597 57.597 59.196 -1.599 RESID 284 (E): CB 27.567 27.567 29.177 -1.610 RESID 284 (E): H 9.108 9.108 8.853 0.255 RESID 285 (N): N 113.320 113.320 113.552 -0.232 RESID 285 (N): HA 4.562 4.562 4.769 -0.207 RESID 285 (N): CA 51.484 51.484 53.884 -2.400 RESID 285 (N): CB 34.389 34.389 38.794 -4.405 RESID 285 (N): H 8.281 8.281 8.058 0.223 RESID 286 (R): N 118.847 118.847 117.485 1.362 RESID 286 (R): HA 4.393 4.393 4.491 -0.098 RESID 286 (R): CA 54.707 54.707 56.512 -1.805 RESID 286 (R): H 7.847 7.847 7.876 -0.029 RESID 287 (V): N 118.440 118.440 121.491 -3.051 RESID 287 (V): HA 3.697 3.697 3.672 0.025 RESID 287 (V): CA 63.027 63.027 64.985 -1.958 RESID 287 (V): CB 28.764 28.764 31.969 -3.205 RESID 287 (V): H 8.353 8.353 8.133 0.220 RESID 288 (H): N 119.101 119.101 118.147 0.954 RESID 288 (H): HA 4.285 4.285 4.320 -0.035 RESID 288 (H): CA 56.820 56.820 59.473 -2.653 RESID 288 (H): CB 25.934 25.934 29.369 -3.435 RESID 288 (H): H 8.090 8.090 8.076 0.014 RESID 289 (I): N 121.103 121.103 120.244 0.859 RESID 289 (I): HA 3.738 3.738 3.769 -0.031 RESID 289 (I): CA 61.959 61.959 65.221 -3.262 RESID 289 (I): CB 35.986 35.986 37.699 -1.712 RESID 289 (I): H 7.320 7.320 8.078 -0.758 RESID 290 (K): N 120.504 120.504 119.146 1.358 RESID 290 (K): HA 4.010 4.010 4.091 -0.081 RESID 290 (K): CA 57.206 57.206 59.206 -2.000 RESID 290 (K): CB 31.015 31.015 32.332 -1.317 RESID 290 (K): H 7.804 7.804 7.539 0.265 RESID 291 (L): N 119.933 119.933 122.695 -2.762 RESID 291 (L): HA 4.102 4.102 4.125 -0.023 RESID 291 (L): CA 55.616 55.616 57.678 -2.062 RESID 291 (L): CB 39.739 39.739 41.935 -2.196 RESID 291 (L): H 8.192 8.192 7.576 0.616 RESID 292 (Q): N 116.950 116.950 117.470 -0.520 RESID 292 (Q): HA 3.929 3.929 4.033 -0.104 RESID 292 (Q): CA 56.535 56.535 58.554 -2.019 RESID 292 (Q): CB 25.256 25.256 28.226 -2.970 RESID 292 (Q): H 8.014 8.014 8.458 -0.444 RESID 293 (A): N 120.597 120.597 121.194 -0.597 RESID 293 (A): HA 4.232 4.232 4.301 -0.069 RESID 293 (A): CA 52.279 52.279 54.464 -2.185 RESID 293 (A): CB 15.245 15.245 18.481 -3.236 RESID 293 (A): H 7.565 7.565 7.662 -0.097 RESID 294 (A): N 121.033 121.033 122.076 -1.043 RESID 294 (A): HA 4.073 4.073 4.066 0.007 RESID 294 (A): CA 53.013 53.013 54.995 -1.982 RESID 294 (A): CB 17.471 17.471 18.893 -1.422 RESID 294 (A): H 7.873 7.873 7.655 0.218 RESID 295 (L): N 118.354 118.354 116.275 2.079 RESID 295 (L): HA 3.811 3.811 4.154 -0.343 RESID 295 (L): CA 55.744 55.744 57.511 -1.766 RESID 295 (L): CB 38.901 38.901 41.053 -2.152 RESID 295 (L): H 8.913 8.913 8.049 0.864 RESID 296 (E): N 116.959 116.959 119.925 -2.966 RESID 296 (E): HA 3.962 3.962 4.022 -0.060 RESID 296 (E): CA 56.782 56.782 59.245 -2.463 RESID 296 (E): CB 26.745 26.745 29.237 -2.492 RESID 296 (E): H 7.982 7.982 7.952 0.029 RESID 297 (Q): N 116.810 116.810 118.205 -1.395 RESID 297 (Q): HA 4.073 4.073 4.143 -0.070 RESID 297 (Q): CA 56.281 56.281 58.143 -1.862 RESID 297 (Q): H 7.362 7.362 7.647 -0.285 RESID 298 (V): N 119.803 119.803 116.575 3.228 RESID 298 (V): HA 3.473 3.473 3.801 -0.328 RESID 298 (V): CA 64.317 64.317 65.777 -1.460 RESID 298 (V): CB 28.926 28.926 31.514 -2.588 RESID 298 (V): H 8.416 8.416 7.627 0.789 RESID 299 (K): N 117.554 117.554 119.995 -2.441 RESID 299 (K): HA 3.733 3.733 4.013 -0.280 RESID 299 (K): CA 58.077 58.077 59.633 -1.556 RESID 299 (K): CB 29.544 29.544 32.203 -2.659 RESID 299 (K): H 8.618 8.618 7.542 1.076 RESID 300 (K): N 116.590 116.590 118.963 -2.373 RESID 300 (K): HA 4.040 4.040 4.120 -0.080 RESID 300 (K): CA 56.469 56.469 57.913 -1.444 RESID 300 (K): CB 29.910 29.910 32.021 -2.111 RESID 300 (K): H 7.196 7.196 7.640 -0.444 RESID 301 (L): N 117.551 117.551 117.030 0.521 RESID 301 (L): HA 4.257 4.257 4.339 -0.082 RESID 301 (L): CA 53.245 53.245 55.090 -1.845 RESID 301 (L): CB 39.570 39.570 42.207 -2.637 RESID 301 (L): H 7.470 7.470 7.965 -0.495 RESID 302 (L): N 116.885 116.885 117.733 -0.848 RESID 302 (L): HA 4.376 4.376 4.464 -0.088 RESID 302 (L): CA 52.181 52.181 55.302 -3.121 RESID 302 (L): H 7.316 7.316 7.370 -0.054 RESID 303 (I): N 117.289 117.289 118.724 -1.435 RESID 303 (I): HA 4.313 4.313 4.299 0.014 RESID 303 (I): CA 55.028 55.028 57.559 -2.530 RESID 303 (I): CB 36.552 36.552 38.488 -1.936 RESID 303 (I): H 6.791 6.791 7.445 -0.654 RESID 304 (P): HA 3.586 3.586 4.355 -0.769 RESID 304 (P): CA 60.079 60.079 62.326 -2.247 RESID 304 (P): CB 28.980 28.980 31.678 -2.698 RESID 305 (A): N 126.481 126.481 122.930 3.551 RESID 305 (A): HA 4.576 4.576 4.682 -0.106 RESID 305 (A): CA 47.390 47.390 50.349 -2.959 RESID 305 (A): CB 15.595 15.595 18.131 -2.536 RESID 305 (A): H 7.742 7.742 8.804 -1.062 RESID 306 (P): HA 4.364 4.364 4.468 -0.104 RESID 306 (P): CA 60.735 60.735 62.765 -2.030 RESID 306 (P): CB 29.180 29.180 32.371 -3.191 RESID 307 (E): N 124.401 124.401 120.422 3.979 RESID 307 (E): HA 4.052 4.052 4.160 -0.108 RESID 307 (E): CA 55.918 55.918 57.344 -1.426 RESID 307 (E): CB 26.963 26.963 29.425 -2.462 RESID 307 (E): H 8.797 8.797 8.499 0.298 RESID 308 (G): N 112.042 112.042 112.007 0.035 RESID 308 (G): CA 42.933 42.933 46.000 -3.067 RESID 308 (G): H 8.135 8.135 8.914 -0.779 RESID 309 (T): N 108.826 108.826 113.333 -4.507 RESID 309 (T): CB 67.931 67.931 69.708 -1.777 RESID 309 (T): H 7.881 7.881 7.607 0.274 RESID 310 (D): N 123.569 123.569 121.795 1.774 RESID 310 (D): HA 4.441 4.441 4.747 -0.306 RESID 310 (D): CB 38.174 38.174 42.584 -4.410 RESID 310 (D): H 8.454 8.454 7.854 0.600 RESID 311 (E): N 126.501 126.501 124.676 1.825 RESID 311 (E): HA 4.140 4.140 4.263 -0.123 RESID 311 (E): CA 55.684 55.684 58.163 -2.479 RESID 311 (E): CB 27.055 27.055 29.748 -2.693 RESID 311 (E): H 8.288 8.288 8.768 -0.480 RESID 312 (L): N 119.889 119.889 120.900 -1.011 RESID 312 (L): HA 4.142 4.142 4.267 -0.125 RESID 312 (L): CA 55.352 55.352 56.306 -0.954 RESID 312 (L): CB 38.195 38.195 41.001 -2.806 RESID 312 (L): H 8.069 8.069 8.069 -0.000 RESID 313 (K): N 122.866 122.866 119.041 3.825 RESID 313 (K): HA 4.306 4.306 4.028 0.278 RESID 313 (K): CA 56.044 56.044 59.012 -2.968 RESID 313 (K): H 7.651 7.651 8.841 -1.190 RESID 314 (R): N 118.632 118.632 117.512 1.120 RESID 314 (R): HA 3.682 3.682 4.265 -0.583 RESID 314 (R): CA 58.003 58.003 58.398 -0.395 RESID 314 (R): CB 27.229 27.229 30.405 -3.176 RESID 314 (R): H 7.833 7.833 7.702 0.131 RESID 315 (K): N 117.264 117.264 117.972 -0.708 RESID 315 (K): HA 3.978 3.978 4.304 -0.326 RESID 315 (K): CB 29.905 29.905 32.728 -2.823 RESID 315 (K): H 7.876 7.876 7.729 0.147 RESID 316 (Q): N 120.021 120.021 118.473 1.548 RESID 316 (Q): HA 3.968 3.968 4.257 -0.289 RESID 316 (Q): CA 56.546 56.546 57.649 -1.103 RESID 316 (Q): H 8.238 8.238 7.784 0.454 RESID 317 (L): N 116.959 116.959 119.734 -2.775 RESID 317 (L): HA 3.764 3.764 4.134 -0.370 RESID 317 (L): CA 54.973 54.973 56.851 -1.878 RESID 317 (L): H 8.283 8.283 7.510 0.773 RESID 318 (M): N 123.694 123.694 119.330 4.364 RESID 318 (M): HA 3.978 3.978 4.220 -0.241 RESID 318 (M): CB 30.412 30.412 31.860 -1.448 RESID 318 (M): H 8.317 8.317 7.242 1.075 RESID 319 (E): N 120.068 120.068 119.731 0.337 RESID 319 (E): HA 3.782 3.782 4.037 -0.255 RESID 319 (E): CA 57.181 57.181 58.953 -1.772 RESID 319 (E): CB 26.155 26.155 29.666 -3.511 RESID 319 (E): H 8.502 8.502 7.602 0.900 RESID 320 (L): N 118.718 118.718 120.096 -1.378 RESID 320 (L): HA 3.805 3.805 4.099 -0.294 RESID 320 (L): CA 54.995 54.995 57.929 -2.934 RESID 320 (L): CB 40.486 40.486 41.922 -1.435 RESID 320 (L): H 8.579 8.579 7.622 0.957 RESID 321 (A): N 119.375 119.375 118.773 0.602 RESID 321 (A): HA 4.134 4.134 4.578 -0.444 RESID 321 (A): CA 51.017 51.017 54.160 -3.143 RESID 321 (A): CB 14.921 14.921 18.397 -3.476 RESID 321 (A): H 6.929 6.929 7.426 -0.497 RESID 322 (I): N 120.169 120.169 117.762 2.407 RESID 322 (I): HA 3.640 3.640 4.021 -0.381 RESID 322 (I): CA 62.712 62.712 62.335 0.377 RESID 322 (I): CB 35.126 35.126 37.310 -2.184 RESID 322 (I): H 7.952 7.952 7.311 0.641 RESID 323 (I): N 121.418 121.418 119.520 1.898 RESID 323 (I): HA 3.723 3.723 3.892 -0.169 RESID 323 (I): CA 62.690 62.690 64.254 -1.564 RESID 323 (I): CB 35.749 35.749 38.354 -2.605 RESID 323 (I): H 8.109 8.109 7.589 0.520 RESID 324 (N): N 116.480 116.480 117.038 -0.558 RESID 324 (N): HA 4.727 4.727 4.755 -0.028 RESID 324 (N): CB 36.180 36.180 39.162 -2.982 RESID 324 (N): H 8.458 8.458 7.980 0.478 RESID 325 (G): N 109.407 109.407 107.915 1.492 RESID 325 (G): CA 44.010 44.010 45.725 -1.715 RESID 325 (G): H 7.910 7.910 7.803 0.107 RESID 326 (T): N 110.674 110.674 116.709 -6.035 RESID 326 (T): HA 4.574 4.574 4.418 0.156 RESID 326 (T): CA 57.906 57.906 61.032 -3.126 RESID 326 (T): H 8.757 8.757 8.232 0.525 RESID 327 (Y): N 122.917 122.917 120.068 2.849 RESID 327 (Y): HA 4.263 4.263 4.322 -0.059 RESID 327 (Y): CA 56.562 56.562 57.116 -0.554 RESID 327 (Y): CB 36.024 36.024 38.475 -2.451 RESID 327 (Y): H 7.366 7.366 7.416 -0.050 RESID 328 (R): N 130.680 130.680 123.545 7.135 RESID 328 (R): HA 4.586 4.586 4.618 -0.032 RESID 328 (R): CA 49.939 49.939 53.584 -3.645 RESID 328 (R): CB 28.483 28.483 30.926 -2.443 RESID 328 (R): H 9.161 9.161 8.574 0.587 RESID 329 (P): HA 4.229 4.229 4.616 -0.387 RESID 329 (P): CA 60.011 60.011 63.207 -3.196 RESID 329 (P): CB 29.053 29.053 32.204 -3.151 RESID 330 (M): N 122.104 122.104 120.564 1.540 RESID 330 (M): HA 4.407 4.407 4.258 0.149 RESID 330 (M): CA 52.812 52.812 55.210 -2.398 RESID 330 (M): CB 30.785 30.785 30.463 0.322 RESID 330 (M): H 8.246 8.246 7.781 0.465 RESID 331 (K): N 122.697 122.697 122.527 0.170 RESID 331 (K): HA 4.313 4.313 3.956 0.357 RESID 331 (K): CA 53.539 53.539 56.850 -3.311 RESID 331 (K): CB 30.620 30.620 30.381 0.239 RESID 331 (K): H 8.243 8.243 8.670 -0.427 RESID 332 (S): N 118.967 118.967 115.791 3.176 RESID 332 (S): HA 4.728 4.728 4.612 0.116 RESID 332 (S): CB 60.800 60.800 63.938 -3.138 RESID 332 (S): H 8.342 8.342 7.782 0.560 RESID 333 (P): HA 4.436 4.436 4.680 -0.244 RESID 333 (P): CA 60.532 60.532 62.720 -2.188 RESID 333 (P): CB 29.365 29.365 32.149 -2.784 RESID 334 (N): N 119.781 119.781 118.606 1.175 RESID 334 (N): HA 4.942 4.942 4.983 -0.041 RESID 334 (N): CA 48.632 48.632 51.343 -2.712 RESID 334 (N): CB 36.141 36.141 38.657 -2.516 RESID 334 (N): H 8.350 8.350 8.475 -0.125 RESID 335 (P): HA 4.397 4.397 4.870 -0.473 RESID 335 (P): CA 60.840 60.840 62.856 -2.016 N HA C CA CB H RESID 197 (E): 2.031 0.027 ----- -3.008 -3.323 0.048 RESID 198 (P): ----- -0.142 ----- -1.310 -2.831 ----- RESID 199 (A): -1.033 0.090 ----- -2.235 -1.328 -0.544 RESID 200 (G): 3.534 ----- ----- -3.728 ----- -0.391 RESID 201 (D): 0.925 -0.131 ----- -1.540 -4.047 0.880 RESID 202 (M): -1.366 -0.252 ----- -1.970 -2.998 0.156 RESID 203 (I): -2.721 -0.031 ----- -1.930 -2.107 -0.099 RESID 204 (S): -1.906 0.057 ----- -3.411 -3.329 -0.207 RESID 205 (I): 0.115 -0.126 ----- -3.140 ----- -0.129 RESID 206 (T): 0.924 0.307 ----- -2.713 -1.495 -0.026 RESID 207 (E): 1.884 -0.076 ----- -1.987 -2.216 0.632 RESID 208 (K): -1.259 0.329 ----- -3.324 -0.074 -0.056 RESID 209 (I): -3.903 -0.002 ----- -3.896 -1.777 -0.111 RESID 210 (Y): -0.973 -0.007 ----- -1.492 -3.596 0.366 RESID 211 (V): -1.660 -0.007 ----- -4.090 -1.857 -0.387 RESID 212 (P): ----- 0.474 ----- -2.019 -4.455 ----- RESID 213 (K): 6.552 -0.140 ----- -3.554 -1.184 0.728 RESID 214 (N): -1.440 -0.176 ----- -2.631 -2.985 0.248 RESID 215 (E): 0.860 -0.328 ----- -1.156 -2.998 -0.310 RESID 216 (Y): -3.371 0.033 ----- -3.182 -2.266 -0.029 RESID 217 (P): ----- -0.071 ----- ----- -2.557 ----- RESID 218 (D): -0.910 0.080 ----- ----- -2.543 0.348 RESID 219 (Y): 2.200 -0.340 ----- -2.067 -3.112 -0.209 RESID 220 (N): 3.293 -0.147 ----- -2.514 -3.361 0.863 RESID 221 (F): 2.761 -0.393 ----- -1.580 ----- -0.386 RESID 222 (V): -2.577 -0.573 ----- -1.022 -2.011 0.038 RESID 223 (G): -2.456 ----- ----- -3.079 ----- -0.543 RESID 224 (R): -1.169 -0.097 ----- -3.107 ----- -0.892 RESID 225 (I): -3.207 -0.237 ----- -3.295 -2.488 -1.049 RESID 226 (L): -2.079 -0.456 ----- -0.524 -3.737 -0.234 RESID 227 (G): 0.423 ----- ----- -2.403 ----- 0.412 RESID 228 (P): ----- 0.091 ----- -3.015 -3.474 ----- RESID 229 (R): 1.708 0.243 ----- -3.156 ----- 2.090 RESID 230 (G): 1.085 ----- ----- -2.003 ----- -0.043 RESID 231 (M): -4.161 -0.091 ----- ----- -2.473 -0.073 RESID 232 (T): 4.992 -0.197 ----- -1.608 -3.822 0.391 RESID 233 (A): 3.194 -0.226 ----- -1.665 -3.114 0.115 RESID 234 (K): -2.380 0.109 ----- ----- ----- 0.466 RESID 235 (Q): 1.498 -0.149 ----- -2.670 -3.217 0.473 RESID 236 (L): 1.221 0.116 ----- -1.600 -2.637 0.227 RESID 237 (E): 3.781 -0.085 ----- -0.857 -2.109 0.578 RESID 238 (Q): 2.380 -0.151 ----- -1.651 -2.657 0.541 RESID 239 (D): -3.300 -0.044 ----- -1.518 -2.869 0.844 RESID 240 (T): -2.954 -0.058 ----- -2.360 -0.339 0.220 RESID 241 (G): 0.104 ----- ----- -1.662 ----- 0.516 RESID 242 (C): -1.789 0.178 ----- -2.681 ----- 0.035 RESID 243 (K): -0.416 0.128 ----- -3.319 -1.772 0.149 RESID 244 (I): -2.949 0.175 ----- ----- -2.520 0.970 RESID 245 (M): -2.141 0.138 ----- 1.517 ----- 0.491 RESID 246 (V): 6.566 -0.497 ----- -0.186 -7.161 2.113 RESID 247 (R): 7.008 -0.532 ----- -3.328 ----- 0.405 RESID 248 (G): ----- ----- ----- -5.107 ----- 1.390 RESID 249 (K): -0.285 0.102 ----- -2.555 -2.560 0.815 RESID 250 (G): ----- ----- ----- -2.996 ----- 1.131 RESID 251 (S): -1.390 -0.650 ----- -0.666 -2.557 0.674 RESID 252 (M): -0.796 0.588 ----- -3.069 -1.098 0.603 RESID 253 (R): 8.740 0.166 ----- -1.652 0.887 0.244 RESID 254 (D): 0.134 ----- ----- ----- -2.935 -0.477 RESID 255 (K): 7.350 -0.336 ----- 0.284 -5.154 0.978 RESID 256 (S): 2.405 -0.203 ----- -0.575 -3.633 0.155 RESID 257 (K): 4.825 -0.292 ----- -0.567 -2.904 0.173 RESID 258 (E): -0.187 -0.354 ----- ----- -3.188 0.006 RESID 259 (S): -4.387 -0.429 ----- 0.256 -4.253 -0.338 RESID 260 (A): -2.048 0.179 ----- -1.899 -2.892 -0.558 RESID 263 (G): -0.541 ----- ----- -2.446 ----- 0.388 RESID 264 (K): -1.651 -0.161 ----- -1.865 ----- -0.206 RESID 265 (A): 1.825 -0.180 ----- -1.304 -3.511 -0.075 RESID 266 (N): 1.385 0.173 ----- -1.372 -2.180 0.115 RESID 267 (W): 2.919 -0.397 ----- -1.189 -4.256 0.413 RESID 268 (E): -2.584 -0.292 ----- ----- ----- -0.416 RESID 269 (H): -0.747 0.414 ----- -1.407 -0.194 -0.407 RESID 270 (L): -0.611 0.161 ----- -3.321 ----- -1.031 RESID 271 (E): -0.993 0.201 ----- -3.107 -1.949 -0.496 RESID 272 (D): 0.727 0.370 ----- -5.816 -0.941 0.323 RESID 273 (D): 0.674 0.166 ----- -2.315 -2.521 0.088 RESID 274 (L): 3.500 0.040 ----- -1.612 -1.248 0.050 RESID 275 (H): 3.341 0.405 ----- -1.357 -4.336 0.316 RESID 276 (V): -1.197 -0.209 ----- -3.196 ----- 0.318 RESID 277 (L): 1.991 -0.482 ----- ----- -4.981 0.521 RESID 278 (V): 0.751 0.039 ----- -3.146 ----- 0.440 RESID 279 (Q): -0.755 0.258 ----- -3.468 -1.603 0.128 RESID 280 (C): 2.887 -0.173 ----- ----- -1.827 -0.277 RESID 281 (E): 2.098 0.549 ----- -3.205 -3.409 -0.296 RESID 282 (D): 1.889 -0.208 ----- ----- -4.015 0.782 RESID 283 (T): -0.617 0.033 ----- ----- -2.450 2.135 RESID 284 (E): 2.252 0.086 ----- -1.599 -1.610 0.255 RESID 285 (N): -0.232 -0.207 ----- -2.400 -4.405 0.223 RESID 286 (R): 1.362 -0.098 ----- -1.805 ----- -0.029 RESID 287 (V): -3.051 0.025 ----- -1.958 -3.205 0.220 RESID 288 (H): 0.954 -0.035 ----- -2.653 -3.435 0.014 RESID 289 (I): 0.859 -0.031 ----- -3.262 -1.712 -0.758 RESID 290 (K): 1.358 -0.081 ----- -2.000 -1.317 0.265 RESID 291 (L): -2.762 -0.023 ----- -2.062 -2.196 0.616 RESID 292 (Q): -0.520 -0.104 ----- -2.019 -2.970 -0.444 RESID 293 (A): -0.597 -0.069 ----- -2.185 -3.236 -0.097 RESID 294 (A): -1.043 0.007 ----- -1.982 -1.422 0.218 RESID 295 (L): 2.079 -0.343 ----- -1.766 -2.152 0.864 RESID 296 (E): -2.966 -0.060 ----- -2.463 -2.492 0.029 RESID 297 (Q): -1.395 -0.070 ----- -1.862 ----- -0.285 RESID 298 (V): 3.228 -0.328 ----- -1.460 -2.588 0.789 RESID 299 (K): -2.441 -0.280 ----- -1.556 -2.659 1.076 RESID 300 (K): -2.373 -0.080 ----- -1.444 -2.111 -0.444 RESID 301 (L): 0.521 -0.082 ----- -1.845 -2.637 -0.495 RESID 302 (L): -0.848 -0.088 ----- -3.121 ----- -0.054 RESID 303 (I): -1.435 0.014 ----- -2.530 -1.936 -0.654 RESID 304 (P): ----- -0.769 ----- -2.247 -2.698 ----- RESID 305 (A): 3.551 -0.106 ----- -2.959 -2.536 -1.062 RESID 306 (P): ----- -0.104 ----- -2.030 -3.191 ----- RESID 307 (E): 3.979 -0.108 ----- -1.426 -2.462 0.298 RESID 308 (G): 0.035 ----- ----- -3.067 ----- -0.779 RESID 309 (T): -4.507 ----- ----- ----- -1.777 0.274 RESID 310 (D): 1.774 -0.306 ----- ----- -4.410 0.600 RESID 311 (E): 1.825 -0.123 ----- -2.479 -2.693 -0.480 RESID 312 (L): -1.011 -0.125 ----- -0.954 -2.806 -0.000 RESID 313 (K): 3.825 0.278 ----- -2.968 ----- -1.190 RESID 314 (R): 1.120 -0.583 ----- -0.395 -3.176 0.131 RESID 315 (K): -0.708 -0.326 ----- ----- -2.823 0.147 RESID 316 (Q): 1.548 -0.289 ----- -1.103 ----- 0.454 RESID 317 (L): -2.775 -0.370 ----- -1.878 ----- 0.773 RESID 318 (M): 4.364 -0.241 ----- ----- -1.448 1.075 RESID 319 (E): 0.337 -0.255 ----- -1.772 -3.511 0.900 RESID 320 (L): -1.378 -0.294 ----- -2.934 -1.435 0.957 RESID 321 (A): 0.602 -0.444 ----- -3.143 -3.476 -0.497 RESID 322 (I): 2.407 -0.381 ----- 0.377 -2.184 0.641 RESID 323 (I): 1.898 -0.169 ----- -1.564 -2.605 0.520 RESID 324 (N): -0.558 -0.028 ----- ----- -2.982 0.478 RESID 325 (G): 1.492 ----- ----- -1.715 ----- 0.107 RESID 326 (T): -6.035 0.156 ----- -3.126 ----- 0.525 RESID 327 (Y): 2.849 -0.059 ----- -0.554 -2.451 -0.050 RESID 328 (R): 7.135 -0.032 ----- -3.645 -2.443 0.587 RESID 329 (P): ----- -0.387 ----- -3.196 -3.151 ----- RESID 330 (M): 1.540 0.149 ----- -2.398 0.322 0.465 RESID 331 (K): 0.170 0.357 ----- -3.311 0.239 -0.427 RESID 332 (S): 3.176 0.116 ----- ----- -3.138 0.560 RESID 333 (P): ----- -0.244 ----- -2.188 -2.784 ----- RESID 334 (N): 1.175 -0.041 ----- -2.712 -2.516 -0.125 RESID 335 (P): ----- -0.473 ----- -2.016 ----- ----- DATA CS_STAT_INFO N RMS: 2.723 ppm Count: 126 Average Difference: -0.447 +/- 2.697 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 145 Average Difference: 0.046 +/- 0.278 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: 2.438 ppm Count: 120 Average Difference: 2.188 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 2.857 ppm Count: 107 Average Difference: 2.611 +/- 1.164 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 128 Average Difference: -0.183 +/- 0.589 ppm