REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2cwr_1_A DATA FIRST_RESID 262 DATA SEQUENCE PVSGSLEVKV NDWGSGAEYD VTLNLDGQYD WTVKVKLAPG ATVGSFWSAN DATA SEQUENCE KQEGNGYVIF TPVSWNKGPT ATFGFIVNGP QGDKVEEITL EINGQVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 262 P HA 0.000 nan 4.420 nan 0.000 0.216 262 P C 0.000 177.311 177.300 0.019 0.000 1.155 262 P CA 0.000 63.110 63.100 0.017 0.000 0.800 262 P CB 0.000 31.702 31.700 0.004 0.000 0.726 263 V N 0.665 120.576 119.914 -0.004 0.000 2.530 263 V HA 0.443 4.619 4.120 0.093 0.000 0.282 263 V C 0.633 176.695 176.094 -0.054 0.000 1.048 263 V CA 0.225 62.504 62.300 -0.037 0.000 0.997 263 V CB 1.201 32.917 31.823 -0.179 0.000 0.987 263 V HN 0.649 nan 8.190 nan 0.000 0.477 264 S N 2.490 118.173 115.700 -0.028 0.000 2.549 264 S HA 0.939 5.465 4.470 0.093 0.000 0.297 264 S C 0.331 174.908 174.600 -0.038 0.000 1.115 264 S CA 0.030 58.215 58.200 -0.025 0.000 1.059 264 S CB 1.804 65.006 63.200 0.004 0.000 1.046 264 S HN 1.297 nan 8.310 nan 0.000 0.506 265 G N 0.768 109.544 108.800 -0.040 0.000 2.320 265 G HA2 0.533 4.549 3.960 0.093 0.000 0.296 265 G HA3 0.533 4.549 3.960 0.093 0.000 0.296 265 G C -1.364 173.511 174.900 -0.042 0.000 1.306 265 G CA -0.169 44.905 45.100 -0.042 0.000 0.836 265 G HN 1.150 nan 8.290 nan 0.000 0.517 266 S N -1.592 114.081 115.700 -0.045 0.000 2.596 266 S HA 0.817 5.343 4.470 0.093 0.000 0.270 266 S C -1.372 173.194 174.600 -0.057 0.000 1.155 266 S CA -0.702 57.473 58.200 -0.042 0.000 0.827 266 S CB 1.915 65.098 63.200 -0.028 0.000 1.130 266 S HN 1.715 nan 8.310 nan 0.000 0.467 267 L N 1.244 122.437 121.223 -0.050 0.000 2.365 267 L HA 0.776 5.172 4.340 0.093 0.000 0.273 267 L C -1.022 175.818 176.870 -0.049 0.000 1.000 267 L CA -0.408 54.395 54.840 -0.061 0.000 0.819 267 L CB 1.629 43.659 42.059 -0.048 0.000 1.284 267 L HN 1.040 nan 8.230 nan 0.000 0.418 268 E N 3.844 124.006 120.200 -0.064 0.000 2.317 268 E HA 0.639 5.045 4.350 0.093 0.000 0.270 268 E C -1.791 174.763 176.600 -0.077 0.000 0.885 268 E CA -0.944 55.423 56.400 -0.054 0.000 0.760 268 E CB 2.902 32.574 29.700 -0.046 0.000 1.227 268 E HN 0.377 nan 8.360 nan 0.000 0.434 269 V N 1.496 121.375 119.914 -0.058 0.000 2.808 269 V HA 0.496 4.672 4.120 0.093 0.000 0.308 269 V C -1.660 174.392 176.094 -0.069 0.000 1.099 269 V CA -0.725 61.531 62.300 -0.075 0.000 0.920 269 V CB 2.097 33.906 31.823 -0.024 0.000 1.014 269 V HN 0.739 nan 8.190 nan 0.000 0.425 270 K N 4.705 125.044 120.400 -0.101 0.000 2.213 270 K HA 0.752 5.128 4.320 0.093 0.000 0.270 270 K C -1.339 175.146 176.600 -0.193 0.000 1.002 270 K CA -0.313 55.909 56.287 -0.108 0.000 0.868 270 K CB 1.680 34.133 32.500 -0.079 0.000 1.093 270 K HN 0.564 nan 8.250 nan 0.000 0.454 271 V N 4.108 123.884 119.914 -0.229 0.000 2.555 271 V HA 0.436 4.612 4.120 0.093 0.000 0.302 271 V C -0.808 175.109 176.094 -0.296 0.000 1.038 271 V CA -0.988 61.056 62.300 -0.426 0.000 0.887 271 V CB 1.603 33.153 31.823 -0.454 0.000 0.991 271 V HN 0.851 nan 8.190 nan 0.000 0.434 272 N N 2.514 121.020 118.700 -0.325 0.000 2.576 272 N HA 0.225 5.021 4.740 0.093 0.000 0.269 272 N C -1.333 174.060 175.510 -0.194 0.000 1.058 272 N CA -0.378 52.594 53.050 -0.129 0.000 0.860 272 N CB 1.221 39.730 38.487 0.036 0.000 1.249 272 N HN 0.761 nan 8.380 nan 0.000 0.525 273 D N 2.740 123.017 120.400 -0.206 0.000 2.198 273 D HA 0.205 4.901 4.640 0.093 0.000 0.245 273 D C -0.327 175.917 176.300 -0.094 0.000 1.079 273 D CA -0.435 53.373 54.000 -0.320 0.000 0.854 273 D CB 0.745 41.394 40.800 -0.251 0.000 1.148 273 D HN 0.709 nan 8.370 nan 0.000 0.456 274 W N 3.668 124.956 121.300 -0.019 0.000 2.506 274 W HA 0.513 5.173 4.660 -0.001 0.000 0.394 274 W C 0.602 177.124 176.519 0.006 0.000 0.920 274 W CA -0.239 57.101 57.345 -0.007 0.000 2.221 274 W CB -0.076 29.382 29.460 -0.004 0.000 1.197 274 W HN 0.627 nan 8.180 nan 0.000 0.627 275 G N 1.577 110.360 108.800 -0.028 0.000 5.005 275 G HA2 -0.424 3.592 3.960 0.093 0.000 0.251 275 G HA3 -0.424 3.592 3.960 0.093 0.000 0.251 275 G C 1.446 176.330 174.900 -0.026 0.000 1.536 275 G CA 1.149 46.259 45.100 0.016 0.000 1.060 275 G HN 0.735 nan 8.290 nan 0.000 0.683 276 S N 1.139 116.887 115.700 0.081 0.000 2.527 276 S HA 0.545 5.071 4.470 0.093 0.000 0.222 276 S C 1.130 175.726 174.600 -0.007 0.000 0.985 276 S CA 1.331 59.585 58.200 0.089 0.000 0.921 276 S CB 0.510 63.836 63.200 0.209 0.000 0.772 276 S HN 2.209 nan 8.310 nan 0.000 0.529 277 G N -0.516 108.036 108.800 -0.414 0.000 2.645 277 G HA2 0.714 4.730 3.960 0.093 0.000 0.292 277 G HA3 0.714 4.730 3.960 0.093 0.000 0.292 277 G C -1.802 172.081 174.900 -1.694 0.000 1.415 277 G CA -0.399 44.280 45.100 -0.701 0.000 0.785 277 G HN 0.858 nan 8.290 nan 0.000 0.483 278 A N -0.425 121.622 122.820 -1.289 0.000 2.566 278 A HA 0.764 5.140 4.320 0.093 0.000 0.297 278 A C -1.072 176.168 177.584 -0.574 0.000 1.059 278 A CA -0.473 50.879 52.037 -1.141 0.000 0.691 278 A CB 1.871 20.504 19.000 -0.611 0.000 1.282 278 A HN 0.805 nan 8.150 nan 0.000 0.401 279 E N 0.893 120.858 120.200 -0.391 0.000 2.191 279 E HA 0.604 5.010 4.350 0.093 0.000 0.278 279 E C -1.819 174.498 176.600 -0.471 0.000 0.972 279 E CA -0.383 55.969 56.400 -0.079 0.000 0.804 279 E CB 0.878 30.740 29.700 0.270 0.000 1.110 279 E HN 0.534 nan 8.360 nan 0.000 0.394 280 Y N 2.600 122.619 120.300 -0.467 0.000 2.345 280 Y HA 0.260 4.870 4.550 0.099 0.000 0.331 280 Y C -0.729 174.815 175.900 -0.593 0.000 0.959 280 Y CA -0.996 56.707 58.100 -0.661 0.000 1.204 280 Y CB 1.476 39.179 38.460 -1.262 0.000 1.135 280 Y HN 0.393 nan 8.280 nan 0.000 0.477 281 D N 3.609 123.870 120.400 -0.232 0.000 2.427 281 D HA 0.341 5.037 4.640 0.093 0.000 0.226 281 D C -0.616 175.530 176.300 -0.257 0.000 1.076 281 D CA -0.118 53.788 54.000 -0.158 0.000 0.849 281 D CB 1.814 42.609 40.800 -0.009 0.000 1.052 281 D HN 0.169 nan 8.370 nan 0.000 0.515 282 V N 2.221 121.844 119.914 -0.486 0.000 2.539 282 V HA 0.492 4.668 4.120 0.093 0.000 0.292 282 V C 0.560 176.431 176.094 -0.371 0.000 1.045 282 V CA -0.296 61.684 62.300 -0.534 0.000 0.945 282 V CB 1.929 33.126 31.823 -1.044 0.000 0.993 282 V HN 0.449 nan 8.190 nan 0.000 0.464 283 T N 5.748 120.171 114.554 -0.219 0.000 2.879 283 T HA 0.591 4.997 4.350 0.093 0.000 0.290 283 T C -0.642 173.981 174.700 -0.129 0.000 0.993 283 T CA -0.366 61.661 62.100 -0.122 0.000 0.975 283 T CB 1.034 69.866 68.868 -0.060 0.000 0.981 283 T HN 0.375 nan 8.240 nan 0.000 0.439 284 L N 3.917 125.055 121.223 -0.141 0.000 2.287 284 L HA 0.503 4.899 4.340 0.093 0.000 0.287 284 L C 0.002 176.819 176.870 -0.089 0.000 1.022 284 L CA -0.946 53.789 54.840 -0.174 0.000 0.814 284 L CB 0.911 42.747 42.059 -0.372 0.000 1.217 284 L HN 0.523 nan 8.230 nan 0.000 0.420 285 N N 6.014 124.677 118.700 -0.061 0.000 2.589 285 N HA 0.437 5.233 4.740 0.093 0.000 0.232 285 N C -0.715 174.790 175.510 -0.009 0.000 1.015 285 N CA -0.203 52.837 53.050 -0.017 0.000 0.931 285 N CB 1.501 39.980 38.487 -0.012 0.000 1.150 285 N HN 0.436 nan 8.380 nan 0.000 0.512 286 L N 0.665 121.904 121.223 0.027 0.000 2.352 286 L HA 0.380 4.776 4.340 0.093 0.000 0.269 286 L C 1.087 178.031 176.870 0.122 0.000 1.034 286 L CA -0.934 53.946 54.840 0.066 0.000 0.806 286 L CB 1.059 43.203 42.059 0.141 0.000 1.244 286 L HN 0.327 nan 8.230 nan 0.000 0.447 287 D N -0.510 119.987 120.400 0.161 0.000 2.336 287 D HA 0.317 5.013 4.640 0.093 0.000 0.228 287 D C 0.378 176.819 176.300 0.234 0.000 1.120 287 D CA 0.030 54.130 54.000 0.166 0.000 0.839 287 D CB 0.620 41.499 40.800 0.132 0.000 0.932 287 D HN 0.652 nan 8.370 nan 0.000 0.509 288 G N -0.771 108.217 108.800 0.313 0.000 2.323 288 G HA2 0.207 4.223 3.960 0.093 0.000 0.291 288 G HA3 0.207 4.223 3.960 0.093 0.000 0.291 288 G C -1.771 173.222 174.900 0.154 0.000 1.278 288 G CA -0.982 44.216 45.100 0.163 0.000 0.860 288 G HN 0.088 nan 8.290 nan 0.000 0.504 289 Q N -0.163 119.563 119.800 -0.123 0.000 2.290 289 Q HA 0.651 5.047 4.340 0.093 0.000 0.259 289 Q C -1.585 174.258 176.000 -0.262 0.000 0.941 289 Q CA -0.318 55.467 55.803 -0.031 0.000 0.912 289 Q CB 1.936 30.662 28.738 -0.021 0.000 1.244 289 Q HN 0.486 nan 8.270 nan 0.000 0.441 290 Y N -0.299 120.089 120.300 0.147 0.000 2.588 290 Y HA 0.160 4.766 4.550 0.093 0.000 0.343 290 Y C -0.332 175.606 175.900 0.064 0.000 1.065 290 Y CA -1.365 56.805 58.100 0.117 0.000 1.038 290 Y CB 1.370 39.922 38.460 0.154 0.000 1.297 290 Y HN 0.491 nan 8.280 nan 0.000 0.467 291 D N 3.183 123.653 120.400 0.116 0.000 2.631 291 D HA 0.054 4.750 4.640 0.093 0.000 0.227 291 D C -0.284 175.946 176.300 -0.117 0.000 1.146 291 D CA -0.373 53.542 54.000 -0.141 0.000 1.009 291 D CB -0.063 40.662 40.800 -0.124 0.000 1.057 291 D HN 0.463 nan 8.370 nan 0.000 0.509 292 W N 1.466 122.788 121.300 0.036 0.000 1.979 292 W HA 0.369 5.084 4.660 0.093 0.000 0.359 292 W C -0.801 175.685 176.519 -0.056 0.000 1.354 292 W CA -0.302 57.039 57.345 -0.006 0.000 1.359 292 W CB -0.328 29.132 29.460 -0.000 0.000 1.248 292 W HN -0.006 nan 8.180 nan 0.000 0.641 293 T N 0.966 115.771 114.554 0.419 0.000 2.971 293 T HA 0.392 4.798 4.350 0.093 0.000 0.304 293 T C -1.038 173.852 174.700 0.316 0.000 1.038 293 T CA -0.550 61.707 62.100 0.261 0.000 1.007 293 T CB 2.078 70.984 68.868 0.063 0.000 1.055 293 T HN 0.311 nan 8.240 nan 0.000 0.451 294 V N 4.099 124.206 119.914 0.323 0.000 2.443 294 V HA 0.431 4.607 4.120 0.093 0.000 0.293 294 V C -0.273 175.925 176.094 0.173 0.000 1.021 294 V CA -0.909 61.549 62.300 0.263 0.000 0.848 294 V CB 1.683 33.745 31.823 0.398 0.000 0.998 294 V HN 0.704 nan 8.190 nan 0.000 0.424 295 K N 3.718 124.175 120.400 0.094 0.000 2.183 295 K HA 0.717 5.093 4.320 0.093 0.000 0.274 295 K C -1.060 175.589 176.600 0.081 0.000 1.009 295 K CA -0.573 55.734 56.287 0.033 0.000 0.888 295 K CB 2.218 34.704 32.500 -0.023 0.000 1.078 295 K HN 0.418 nan 8.250 nan 0.000 0.459 296 V N 3.579 123.525 119.914 0.052 0.000 2.444 296 V HA 0.226 4.402 4.120 0.093 0.000 0.294 296 V C -0.345 175.785 176.094 0.061 0.000 1.022 296 V CA -0.871 61.454 62.300 0.042 0.000 0.850 296 V CB 1.492 33.279 31.823 -0.061 0.000 0.992 296 V HN 0.644 nan 8.190 nan 0.000 0.426 297 K N 5.489 125.912 120.400 0.038 0.000 2.253 297 K HA 0.574 4.949 4.320 0.093 0.000 0.277 297 K C -0.742 175.755 176.600 -0.170 0.000 1.053 297 K CA -0.515 55.679 56.287 -0.155 0.000 0.892 297 K CB 0.701 33.123 32.500 -0.129 0.000 1.102 297 K HN 0.596 nan 8.250 nan 0.000 0.469 298 L N 3.240 124.333 121.223 -0.217 0.000 2.418 298 L HA 0.324 4.720 4.340 0.093 0.000 0.265 298 L C 0.672 177.462 176.870 -0.133 0.000 1.143 298 L CA -0.616 54.139 54.840 -0.142 0.000 0.809 298 L CB 1.213 43.198 42.059 -0.122 0.000 1.124 298 L HN 0.715 nan 8.230 nan 0.000 0.456 299 A N 3.186 125.960 122.820 -0.077 0.000 2.346 299 A HA 0.473 4.849 4.320 0.093 0.000 0.252 299 A C -2.284 175.262 177.584 -0.062 0.000 1.089 299 A CA -1.245 50.755 52.037 -0.061 0.000 0.797 299 A CB -0.480 18.502 19.000 -0.029 0.000 1.047 299 A HN 0.484 nan 8.150 nan 0.000 0.494 300 P HA 0.222 nan 4.420 nan 0.000 0.262 300 P C 0.929 178.211 177.300 -0.030 0.000 1.182 300 P CA 1.984 65.056 63.100 -0.046 0.000 0.761 300 P CB 0.448 32.126 31.700 -0.036 0.000 0.795 301 G N 1.877 110.660 108.800 -0.028 0.000 2.168 301 G HA2 -0.199 3.817 3.960 0.093 0.000 0.263 301 G HA3 -0.199 3.817 3.960 0.093 0.000 0.263 301 G C 0.408 175.305 174.900 -0.004 0.000 0.977 301 G CA 0.098 45.190 45.100 -0.013 0.000 0.659 301 G HN 0.862 nan 8.290 nan 0.000 0.533 302 A N -0.119 122.694 122.820 -0.012 0.000 2.304 302 A HA 0.929 5.304 4.320 0.093 0.000 0.301 302 A C 0.518 178.106 177.584 0.007 0.000 1.132 302 A CA 0.869 52.908 52.037 0.005 0.000 0.819 302 A CB 1.045 20.045 19.000 0.000 0.000 1.094 302 A HN 1.808 nan 8.150 nan 0.000 0.492 303 T N -1.719 112.860 114.554 0.040 0.000 2.883 303 T HA 0.564 4.970 4.350 0.093 0.000 0.301 303 T C -0.797 173.966 174.700 0.105 0.000 1.158 303 T CA -0.669 61.459 62.100 0.048 0.000 1.007 303 T CB 0.961 69.859 68.868 0.051 0.000 1.186 303 T HN 0.604 nan 8.240 nan 0.000 0.499 304 V N 2.505 122.486 119.914 0.111 0.000 2.455 304 V HA 0.479 4.655 4.120 0.093 0.000 0.273 304 V C 1.583 177.831 176.094 0.258 0.000 1.045 304 V CA 0.477 62.907 62.300 0.216 0.000 0.976 304 V CB 0.764 32.697 31.823 0.184 0.000 0.993 304 V HN 1.219 nan 8.190 nan 0.000 0.475 305 G N 3.793 112.778 108.800 0.308 0.000 2.426 305 G HA2 0.194 4.210 3.960 0.093 0.000 0.214 305 G HA3 0.194 4.210 3.960 0.093 0.000 0.214 305 G C 0.489 175.594 174.900 0.341 0.000 1.156 305 G CA 0.857 46.133 45.100 0.294 0.000 0.802 305 G HN 0.864 nan 8.290 nan 0.000 0.534 306 S N -1.296 114.671 115.700 0.446 0.000 2.611 306 S HA 0.721 5.247 4.470 0.093 0.000 0.268 306 S C -1.111 173.856 174.600 0.611 0.000 1.156 306 S CA -0.923 57.549 58.200 0.454 0.000 0.817 306 S CB 1.708 65.126 63.200 0.363 0.000 1.122 306 S HN 0.968 nan 8.310 nan 0.000 0.466 307 F N -2.336 117.842 119.950 0.379 0.000 2.741 307 F HA 0.954 5.535 4.527 0.091 0.000 0.313 307 F C -2.079 173.954 175.800 0.387 0.000 1.153 307 F CA -1.342 56.767 58.000 0.182 0.000 0.931 307 F CB 0.268 39.404 39.000 0.227 0.000 1.335 307 F HN 1.017 nan 8.300 nan 0.000 0.460 308 W N -1.490 120.020 121.300 0.349 0.000 3.213 308 W HA 0.651 5.363 4.660 0.087 0.000 0.318 308 W C -0.334 176.410 176.519 0.374 0.000 1.248 308 W CA -1.199 56.292 57.345 0.244 0.000 1.187 308 W CB 1.035 30.605 29.460 0.183 0.000 1.403 308 W HN 0.975 nan 8.180 nan 0.000 0.556 309 S N -0.302 115.723 115.700 0.543 0.000 3.382 309 S HA 0.123 4.649 4.470 0.093 0.000 0.293 309 S C -0.142 174.540 174.600 0.137 0.000 1.262 309 S CA 1.449 59.885 58.200 0.393 0.000 0.969 309 S CB -1.919 61.619 63.200 0.563 0.000 1.136 309 S HN 1.696 nan 8.310 nan 0.000 0.635 310 A N 0.060 123.002 122.820 0.204 0.000 2.586 310 A HA 0.741 5.117 4.320 0.093 0.000 0.290 310 A C -0.905 176.831 177.584 0.253 0.000 1.086 310 A CA -0.880 51.196 52.037 0.065 0.000 0.665 310 A CB 0.946 19.887 19.000 -0.099 0.000 1.279 310 A HN 0.263 nan 8.150 nan 0.000 0.423 311 N N 0.189 118.916 118.700 0.044 0.000 2.430 311 N HA 0.581 5.377 4.740 0.093 0.000 0.298 311 N C -0.691 174.717 175.510 -0.171 0.000 1.130 311 N CA -0.653 52.423 53.050 0.044 0.000 0.894 311 N CB 1.671 40.116 38.487 -0.069 0.000 1.209 311 N HN 0.603 nan 8.380 nan 0.000 0.503 312 K N 1.342 121.513 120.400 -0.382 0.000 2.371 312 K HA 0.295 4.671 4.320 0.093 0.000 0.251 312 K C -1.646 174.669 176.600 -0.476 0.000 0.934 312 K CA -0.592 55.273 56.287 -0.703 0.000 0.798 312 K CB 1.653 33.403 32.500 -1.251 0.000 1.204 312 K HN 0.533 nan 8.250 nan 0.000 0.427 313 Q N 2.973 122.473 119.800 -0.500 0.000 2.321 313 Q HA 0.248 4.643 4.340 0.093 0.000 0.270 313 Q C -1.702 174.087 176.000 -0.351 0.000 1.032 313 Q CA -0.539 55.067 55.803 -0.329 0.000 0.784 313 Q CB 1.918 30.501 28.738 -0.258 0.000 1.264 313 Q HN 0.679 nan 8.270 nan 0.000 0.448 314 E N 1.964 122.013 120.200 -0.251 0.000 2.266 314 E HA 0.747 5.152 4.350 0.093 0.000 0.268 314 E C -1.075 175.454 176.600 -0.119 0.000 0.879 314 E CA -0.667 55.608 56.400 -0.208 0.000 0.762 314 E CB 1.831 31.412 29.700 -0.199 0.000 1.199 314 E HN 0.787 nan 8.360 nan 0.000 0.422 315 G N 1.877 110.630 108.800 -0.078 0.000 3.058 315 G HA2 0.188 4.204 3.960 0.093 0.000 0.282 315 G HA3 0.188 4.204 3.960 0.093 0.000 0.282 315 G C -0.970 173.921 174.900 -0.014 0.000 1.248 315 G CA -0.944 44.135 45.100 -0.035 0.000 0.822 315 G HN 0.637 nan 8.290 nan 0.000 0.579 316 N N 0.946 119.652 118.700 0.009 0.000 2.399 316 N HA 0.297 5.093 4.740 0.093 0.000 0.284 316 N C 1.207 176.695 175.510 -0.037 0.000 1.283 316 N CA 0.786 53.834 53.050 -0.005 0.000 0.972 316 N CB 0.323 38.816 38.487 0.010 0.000 1.328 316 N HN 1.114 nan 8.380 nan 0.000 0.486 317 G N 1.404 110.143 108.800 -0.101 0.000 2.186 317 G HA2 -0.320 3.696 3.960 0.093 0.000 0.266 317 G HA3 -0.320 3.696 3.960 0.093 0.000 0.266 317 G C -0.542 174.142 174.900 -0.361 0.000 0.982 317 G CA 0.393 45.358 45.100 -0.224 0.000 0.670 317 G HN 0.537 nan 8.290 nan 0.000 0.533 318 Y N -1.427 118.808 120.300 -0.109 0.000 2.499 318 Y HA 0.650 5.257 4.550 0.095 0.000 0.347 318 Y C 0.111 175.884 175.900 -0.212 0.000 0.987 318 Y CA -1.115 56.901 58.100 -0.140 0.000 1.044 318 Y CB 2.556 40.944 38.460 -0.120 0.000 1.245 318 Y HN 0.154 nan 8.280 nan 0.000 0.461 319 V N 4.659 124.530 119.914 -0.072 0.000 2.760 319 V HA 0.510 4.686 4.120 0.093 0.000 0.309 319 V C -0.744 175.095 176.094 -0.426 0.000 1.077 319 V CA -0.940 61.139 62.300 -0.368 0.000 0.910 319 V CB 2.225 33.707 31.823 -0.568 0.000 1.008 319 V HN 0.549 nan 8.190 nan 0.000 0.424 320 I N 4.199 124.440 120.570 -0.548 0.000 2.418 320 I HA 0.502 4.728 4.170 0.093 0.000 0.287 320 I C -1.242 174.520 176.117 -0.592 0.000 1.008 320 I CA -0.235 60.814 61.300 -0.418 0.000 1.104 320 I CB 1.665 39.502 38.000 -0.273 0.000 1.264 320 I HN 0.397 nan 8.210 nan 0.000 0.438 321 F N 3.726 123.542 119.950 -0.223 0.000 2.443 321 F HA 0.577 5.159 4.527 0.092 0.000 0.335 321 F C 0.662 176.288 175.800 -0.290 0.000 1.104 321 F CA -0.487 57.327 58.000 -0.310 0.000 1.013 321 F CB 2.136 40.913 39.000 -0.372 0.000 1.136 321 F HN 0.363 nan 8.300 nan 0.000 0.470 322 T N 1.071 115.440 114.554 -0.308 0.000 2.906 322 T HA 0.626 5.032 4.350 0.093 0.000 0.295 322 T C -3.116 170.989 174.700 -0.992 0.000 1.075 322 T CA -2.537 59.136 62.100 -0.711 0.000 1.005 322 T CB 2.318 70.909 68.868 -0.462 0.000 1.136 322 T HN 0.220 nan 8.240 nan 0.000 0.498 323 P HA 0.319 nan 4.420 nan 0.000 0.278 323 P C 0.169 177.128 177.300 -0.568 0.000 1.238 323 P CA -0.468 62.022 63.100 -1.016 0.000 0.794 323 P CB 0.886 31.891 31.700 -1.158 0.000 0.955 324 V N -0.129 119.490 119.914 -0.490 0.000 3.083 324 V HA 0.156 4.332 4.120 0.093 0.000 0.306 324 V C 2.033 177.857 176.094 -0.450 0.000 1.077 324 V CA 0.351 62.415 62.300 -0.393 0.000 1.073 324 V CB -0.222 31.382 31.823 -0.364 0.000 1.081 324 V HN 0.739 nan 8.190 nan 0.000 0.474 325 S N 1.818 117.375 115.700 -0.239 0.000 2.399 325 S HA -0.262 4.264 4.470 0.093 0.000 0.235 325 S C 1.477 176.044 174.600 -0.054 0.000 1.063 325 S CA 2.248 60.382 58.200 -0.110 0.000 1.070 325 S CB -0.974 62.243 63.200 0.029 0.000 0.904 325 S HN 1.103 nan 8.310 nan 0.000 0.456 326 W N 1.289 122.619 121.300 0.050 0.000 3.256 326 W HA 0.380 5.095 4.660 0.091 0.000 0.269 326 W C 0.800 177.388 176.519 0.116 0.000 1.310 326 W CA -0.094 57.295 57.345 0.073 0.000 1.673 326 W CB -0.860 28.644 29.460 0.075 0.000 1.115 326 W HN 0.385 nan 8.180 nan 0.000 0.686 327 N N 1.876 120.336 118.700 -0.401 0.000 2.671 327 N HA 0.075 4.871 4.740 0.093 0.000 0.303 327 N C 0.568 176.168 175.510 0.150 0.000 1.351 327 N CA -0.078 52.850 53.050 -0.204 0.000 0.991 327 N CB 0.106 38.197 38.487 -0.661 0.000 1.307 327 N HN 0.069 nan 8.380 nan 0.000 0.512 328 K N 0.081 120.582 120.400 0.168 0.000 2.374 328 K HA 0.202 4.578 4.320 0.093 0.000 0.196 328 K C 0.694 177.508 176.600 0.357 0.000 1.023 328 K CA -0.002 56.439 56.287 0.257 0.000 1.103 328 K CB 0.837 33.392 32.500 0.090 0.000 0.848 328 K HN 0.393 nan 8.250 nan 0.000 0.528 329 G N 1.715 110.697 108.800 0.303 0.000 2.409 329 G HA2 -0.175 3.841 3.960 0.093 0.000 0.421 329 G HA3 -0.175 3.841 3.960 0.093 0.000 0.421 329 G C -2.319 172.690 174.900 0.180 0.000 1.259 329 G CA -0.599 44.645 45.100 0.241 0.000 1.011 329 G HN -0.089 nan 8.290 nan 0.000 0.497 330 P HA 0.068 nan 4.420 nan 0.000 0.222 330 P C 0.690 178.062 177.300 0.121 0.000 1.147 330 P CA 1.473 64.661 63.100 0.146 0.000 0.790 330 P CB 0.072 31.841 31.700 0.114 0.000 0.780 331 T N 1.081 115.706 114.554 0.117 0.000 3.053 331 T HA 0.557 4.963 4.350 0.093 0.000 0.363 331 T C -0.021 174.755 174.700 0.126 0.000 1.239 331 T CA -0.378 61.777 62.100 0.092 0.000 1.071 331 T CB 0.721 69.639 68.868 0.083 0.000 1.089 331 T HN 0.048 nan 8.240 nan 0.000 0.527 332 A N 3.034 125.912 122.820 0.097 0.000 2.310 332 A HA 0.820 5.195 4.320 0.093 0.000 0.299 332 A C 0.560 178.219 177.584 0.125 0.000 1.147 332 A CA -0.707 51.424 52.037 0.157 0.000 0.818 332 A CB 0.479 19.574 19.000 0.158 0.000 1.096 332 A HN 0.689 nan 8.150 nan 0.000 0.495 333 T N -0.449 114.254 114.554 0.247 0.000 2.916 333 T HA 0.771 5.177 4.350 0.093 0.000 0.298 333 T C -0.656 174.276 174.700 0.386 0.000 1.031 333 T CA -0.480 61.751 62.100 0.218 0.000 0.993 333 T CB 0.909 69.900 68.868 0.205 0.000 1.045 333 T HN 1.561 nan 8.240 nan 0.000 0.454 334 F N -0.778 119.228 119.950 0.093 0.000 2.779 334 F HA 0.925 5.509 4.527 0.095 0.000 0.316 334 F C -0.576 175.112 175.800 -0.186 0.000 1.164 334 F CA -0.836 57.184 58.000 0.033 0.000 0.924 334 F CB 1.072 40.089 39.000 0.029 0.000 1.348 334 F HN 1.022 nan 8.300 nan 0.000 0.467 335 G N 0.116 108.475 108.800 -0.735 0.000 2.660 335 G HA2 0.725 4.741 3.960 0.093 0.000 0.290 335 G HA3 0.725 4.741 3.960 0.093 0.000 0.290 335 G C -2.206 171.858 174.900 -1.394 0.000 1.432 335 G CA -0.564 43.881 45.100 -1.091 0.000 0.807 335 G HN 1.431 nan 8.290 nan 0.000 0.485 336 F N -1.744 117.630 119.950 -0.960 0.000 2.713 336 F HA 0.799 5.384 4.527 0.097 0.000 0.311 336 F C -1.447 174.382 175.800 0.048 0.000 1.141 336 F CA -1.548 56.177 58.000 -0.458 0.000 0.939 336 F CB 1.335 40.224 39.000 -0.185 0.000 1.325 336 F HN 0.455 nan 8.300 nan 0.000 0.453 337 I N 2.511 123.329 120.570 0.414 0.000 2.474 337 I HA 0.615 4.840 4.170 0.093 0.000 0.294 337 I C -1.090 175.287 176.117 0.434 0.000 1.005 337 I CA -1.300 60.252 61.300 0.420 0.000 1.113 337 I CB 2.118 40.429 38.000 0.520 0.000 1.289 337 I HN 0.485 nan 8.210 nan 0.000 0.436 338 V N 5.435 125.551 119.914 0.337 0.000 2.495 338 V HA 0.378 4.554 4.120 0.093 0.000 0.298 338 V C -0.454 175.723 176.094 0.138 0.000 1.031 338 V CA -0.745 61.715 62.300 0.266 0.000 0.871 338 V CB 1.829 33.809 31.823 0.261 0.000 0.988 338 V HN 0.718 nan 8.190 nan 0.000 0.432 339 N N 2.250 121.033 118.700 0.139 0.000 2.405 339 N HA 0.873 5.669 4.740 0.093 0.000 0.299 339 N C 0.134 175.682 175.510 0.064 0.000 1.075 339 N CA -0.167 52.945 53.050 0.103 0.000 0.884 339 N CB 2.220 40.797 38.487 0.150 0.000 1.194 339 N HN 1.030 nan 8.380 nan 0.000 0.491 340 G N 0.548 109.370 108.800 0.037 0.000 2.325 340 G HA2 0.233 4.249 3.960 0.093 0.000 0.295 340 G HA3 0.233 4.249 3.960 0.093 0.000 0.295 340 G C -3.138 171.769 174.900 0.012 0.000 1.274 340 G CA -0.720 44.395 45.100 0.024 0.000 0.857 340 G HN 0.314 nan 8.290 nan 0.000 0.499 341 P HA 0.230 nan 4.420 nan 0.000 0.269 341 P C -0.166 177.131 177.300 -0.006 0.000 1.215 341 P CA -0.179 62.923 63.100 0.004 0.000 0.780 341 P CB 0.544 32.245 31.700 0.001 0.000 0.898 342 Q N 1.389 121.188 119.800 -0.002 0.000 2.349 342 Q HA 0.341 4.736 4.340 0.093 0.000 0.287 342 Q C 0.337 176.329 176.000 -0.013 0.000 1.044 342 Q CA 0.933 56.731 55.803 -0.009 0.000 0.918 342 Q CB -0.278 28.462 28.738 0.003 0.000 1.242 342 Q HN 0.753 nan 8.270 nan 0.000 0.405 343 G N 2.942 111.729 108.800 -0.022 0.000 2.462 343 G HA2 -0.143 3.873 3.960 0.093 0.000 0.685 343 G HA3 -0.143 3.873 3.960 0.093 0.000 0.685 343 G C -1.525 173.364 174.900 -0.018 0.000 1.295 343 G CA -0.558 44.531 45.100 -0.017 0.000 0.941 343 G HN 0.731 nan 8.290 nan 0.000 0.554 344 D N 0.760 121.157 120.400 -0.005 0.000 2.531 344 D HA 0.160 4.856 4.640 0.093 0.000 0.239 344 D C 1.360 177.677 176.300 0.028 0.000 1.144 344 D CA 0.124 54.135 54.000 0.018 0.000 0.869 344 D CB 1.119 41.936 40.800 0.027 0.000 1.160 344 D HN 0.379 nan 8.370 nan 0.000 0.484 345 K N 0.859 121.301 120.400 0.069 0.000 2.305 345 K HA 0.083 4.459 4.320 0.093 0.000 0.199 345 K C 0.392 177.016 176.600 0.040 0.000 1.047 345 K CA 0.280 56.606 56.287 0.065 0.000 0.976 345 K CB 0.543 33.111 32.500 0.112 0.000 0.765 345 K HN 0.195 nan 8.250 nan 0.000 0.474 346 V N 1.427 121.373 119.914 0.055 0.000 2.735 346 V HA 0.169 4.345 4.120 0.093 0.000 0.310 346 V C 0.701 176.797 176.094 0.003 0.000 1.061 346 V CA -0.599 61.683 62.300 -0.029 0.000 0.913 346 V CB 2.261 33.974 31.823 -0.185 0.000 1.005 346 V HN 0.088 nan 8.190 nan 0.000 0.428 347 E N 2.130 122.316 120.200 -0.023 0.000 2.340 347 E HA 0.196 4.602 4.350 0.093 0.000 0.198 347 E C 0.319 176.924 176.600 0.008 0.000 0.961 347 E CA 0.213 56.606 56.400 -0.011 0.000 0.905 347 E CB 1.240 30.917 29.700 -0.038 0.000 0.884 347 E HN 0.725 nan 8.360 nan 0.000 0.491 348 E N 0.601 120.808 120.200 0.012 0.000 2.363 348 E HA 0.370 4.776 4.350 0.093 0.000 0.281 348 E C -1.715 174.917 176.600 0.055 0.000 0.953 348 E CA -0.378 56.046 56.400 0.039 0.000 0.778 348 E CB 1.749 31.481 29.700 0.054 0.000 1.220 348 E HN -0.054 nan 8.360 nan 0.000 0.431 349 I N 3.188 123.798 120.570 0.067 0.000 2.468 349 I HA 0.308 4.534 4.170 0.093 0.000 0.284 349 I C -0.987 175.176 176.117 0.077 0.000 1.038 349 I CA -0.442 60.914 61.300 0.093 0.000 1.083 349 I CB 2.150 40.218 38.000 0.113 0.000 1.223 349 I HN 0.382 nan 8.210 nan 0.000 0.443 350 T N 6.345 120.947 114.554 0.080 0.000 2.848 350 T HA 0.458 4.864 4.350 0.093 0.000 0.285 350 T C -0.646 174.088 174.700 0.057 0.000 0.995 350 T CA -0.470 61.662 62.100 0.054 0.000 0.970 350 T CB 2.092 70.983 68.868 0.039 0.000 0.976 350 T HN 0.252 nan 8.240 nan 0.000 0.441 351 L N 3.280 124.523 121.223 0.032 0.000 2.292 351 L HA 0.571 4.967 4.340 0.093 0.000 0.284 351 L C -0.258 176.620 176.870 0.013 0.000 1.065 351 L CA 0.216 55.071 54.840 0.025 0.000 0.806 351 L CB 0.429 42.474 42.059 -0.024 0.000 1.175 351 L HN 0.623 nan 8.230 nan 0.000 0.431 352 E N 5.681 125.903 120.200 0.037 0.000 2.266 352 E HA 0.592 4.998 4.350 0.093 0.000 0.268 352 E C -1.292 175.321 176.600 0.023 0.000 0.879 352 E CA -0.623 55.784 56.400 0.012 0.000 0.762 352 E CB 2.610 32.313 29.700 0.006 0.000 1.199 352 E HN 0.536 nan 8.360 nan 0.000 0.422 353 I N 1.926 122.482 120.570 -0.023 0.000 2.548 353 I HA 0.193 4.419 4.170 0.093 0.000 0.287 353 I C -0.283 175.824 176.117 -0.017 0.000 1.103 353 I CA -0.455 60.822 61.300 -0.038 0.000 1.049 353 I CB 1.534 39.404 38.000 -0.216 0.000 1.232 353 I HN 0.694 nan 8.210 nan 0.000 0.429 354 N N 4.104 122.819 118.700 0.025 0.000 2.747 354 N HA -0.203 4.593 4.740 0.093 0.000 0.249 354 N C 0.900 176.412 175.510 0.003 0.000 1.107 354 N CA 0.529 53.595 53.050 0.028 0.000 0.707 354 N CB -0.629 37.885 38.487 0.044 0.000 1.054 354 N HN 1.178 nan 8.380 nan 0.000 0.555 355 G N -0.504 108.292 108.800 -0.007 0.000 2.155 355 G HA2 -0.349 3.667 3.960 0.093 0.000 0.257 355 G HA3 -0.349 3.667 3.960 0.093 0.000 0.257 355 G C -0.216 174.670 174.900 -0.022 0.000 0.983 355 G CA 0.731 45.819 45.100 -0.020 0.000 0.676 355 G HN 0.536 nan 8.290 nan 0.000 0.528 356 Q N -0.326 119.461 119.800 -0.021 0.000 2.330 356 Q HA 0.579 4.974 4.340 0.093 0.000 0.269 356 Q C 0.092 176.076 176.000 -0.028 0.000 1.022 356 Q CA -0.970 54.819 55.803 -0.024 0.000 0.796 356 Q CB 2.927 31.651 28.738 -0.022 0.000 1.271 356 Q HN 0.128 nan 8.270 nan 0.000 0.450 357 V N 4.137 124.037 119.914 -0.024 0.000 2.599 357 V HA -0.016 4.160 4.120 0.093 0.000 0.300 357 V C 0.656 176.733 176.094 -0.028 0.000 1.034 357 V CA 0.360 62.647 62.300 -0.022 0.000 1.115 357 V CB 0.018 31.831 31.823 -0.016 0.000 0.934 357 V HN 0.641 nan 8.190 nan 0.000 0.485 358 I N 0.000 120.550 120.570 -0.033 0.000 2.984 358 I HA 0.000 4.226 4.170 0.093 0.000 0.288 358 I CA 0.000 61.274 61.300 -0.043 0.000 1.566 358 I CB 0.000 37.963 38.000 -0.062 0.000 1.214 358 I HN 0.000 nan 8.210 nan 0.000 0.494