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 1td0_1_B DATA FIRST_RESID 211 DATA SEQUENCE EVRIFAGNDP AHTATGSSGI SSPTPALTPL MLDEATGKLV VWDGQKAGSA DATA SEQUENCE VGILVLPLEG TETALTYYKS GTFATEAIHW PESVDEHKKA NAFAGSALSH DATA SEQUENCE AA 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 211 E HA 0.000 nan 4.350 nan 0.000 0.291 211 E C 0.000 176.606 176.600 0.010 0.000 1.382 211 E CA 0.000 56.406 56.400 0.009 0.000 0.976 211 E CB 0.000 29.706 29.700 0.010 0.000 0.812 212 V N 0.300 120.220 119.914 0.010 0.000 2.788 212 V HA 0.604 4.724 4.120 0.001 0.000 0.307 212 V C 0.804 176.900 176.094 0.003 0.000 1.069 212 V CA 1.394 63.699 62.300 0.008 0.000 1.173 212 V CB -0.099 31.728 31.823 0.007 0.000 0.925 212 V HN 1.655 nan 8.190 nan 0.000 0.492 213 R N 4.062 124.561 120.500 -0.002 0.000 2.513 213 R HA 0.552 4.892 4.340 0.001 0.000 0.283 213 R C 0.592 176.860 176.300 -0.053 0.000 1.535 213 R CA 0.239 56.336 56.100 -0.006 0.000 1.315 213 R CB 0.335 30.642 30.300 0.011 0.000 1.163 213 R HN 1.682 nan 8.270 nan 0.000 0.573 214 I N -0.026 120.469 120.570 -0.125 0.000 2.479 214 I HA -0.059 4.111 4.170 0.001 0.000 0.258 214 I C -0.322 175.492 176.117 -0.505 0.000 1.165 214 I CA 1.325 62.450 61.300 -0.292 0.000 1.422 214 I CB -0.128 37.632 38.000 -0.400 0.000 1.087 214 I HN 0.534 nan 8.210 nan 0.000 0.441 215 F N 0.752 120.571 119.950 -0.219 0.000 2.325 215 F HA 0.582 5.109 4.527 0.001 0.000 0.369 215 F C 0.842 176.515 175.800 -0.213 0.000 1.095 215 F CA -0.600 57.180 58.000 -0.366 0.000 1.082 215 F CB 0.921 39.668 39.000 -0.421 0.000 1.289 215 F HN -0.060 nan 8.300 nan 0.000 0.462 216 A N 2.962 125.782 122.820 0.000 0.000 2.988 216 A HA 0.681 5.002 4.320 0.001 0.000 0.288 216 A C 0.653 178.237 177.584 -0.000 0.000 1.385 216 A CA 0.203 52.249 52.037 0.016 0.000 1.001 216 A CB -0.757 18.269 19.000 0.044 0.000 1.071 216 A HN 0.781 nan 8.150 nan 0.000 0.608 217 G N -0.572 108.208 108.800 -0.033 0.000 2.677 217 G HA2 0.396 4.356 3.960 0.001 0.000 0.291 217 G HA3 0.396 4.356 3.960 0.001 0.000 0.291 217 G C 0.201 175.034 174.900 -0.112 0.000 1.435 217 G CA -0.000 45.062 45.100 -0.063 0.000 0.826 217 G HN 0.174 nan 8.290 nan 0.000 0.491 218 N N -0.393 118.244 118.700 -0.105 0.000 2.432 218 N HA -0.036 4.705 4.740 0.001 0.000 0.174 218 N C -0.026 175.388 175.510 -0.160 0.000 1.037 218 N CA 0.394 53.369 53.050 -0.124 0.000 0.892 218 N CB -0.073 38.364 38.487 -0.082 0.000 1.049 218 N HN 0.608 nan 8.380 nan 0.000 0.442 219 D N 2.807 123.124 120.400 -0.139 0.000 2.502 219 D HA 0.082 4.723 4.640 0.001 0.000 0.249 219 D C -2.198 173.950 176.300 -0.253 0.000 1.188 219 D CA -1.123 52.789 54.000 -0.147 0.000 0.890 219 D CB -0.055 40.688 40.800 -0.095 0.000 1.140 219 D HN 0.121 nan 8.370 nan 0.000 0.505 220 P HA 0.098 nan 4.420 nan 0.000 0.261 220 P C -0.491 176.426 177.300 -0.638 0.000 1.173 220 P CA 0.168 62.998 63.100 -0.450 0.000 0.760 220 P CB 0.467 31.948 31.700 -0.365 0.000 0.783 221 A N 3.811 126.238 122.820 -0.656 0.000 2.327 221 A HA 0.453 4.774 4.320 0.001 0.000 0.283 221 A C -0.431 176.909 177.584 -0.406 0.000 1.127 221 A CA -0.101 51.657 52.037 -0.466 0.000 0.810 221 A CB 0.090 18.755 19.000 -0.558 0.000 1.066 221 A HN 0.676 nan 8.150 nan 0.000 0.492 222 H N -0.445 118.685 119.070 0.099 0.000 2.821 222 H HA 0.625 5.182 4.556 0.001 0.000 0.373 222 H C 0.142 175.526 175.328 0.093 0.000 1.165 222 H CA -0.228 55.858 56.048 0.063 0.000 1.154 222 H CB 2.192 31.956 29.762 0.004 0.000 1.765 222 H HN 0.798 nan 8.280 nan 0.000 0.549 223 T N -0.430 114.195 114.554 0.117 0.000 2.940 223 T HA 0.903 5.253 4.350 0.001 0.000 0.288 223 T C -0.370 174.193 174.700 -0.229 0.000 1.045 223 T CA -0.762 61.280 62.100 -0.095 0.000 1.018 223 T CB 2.026 70.806 68.868 -0.147 0.000 1.151 223 T HN 0.733 nan 8.240 nan 0.000 0.529 224 A N 0.909 123.442 122.820 -0.478 0.000 2.593 224 A HA 0.897 5.217 4.320 0.001 0.000 0.290 224 A C -0.097 177.245 177.584 -0.403 0.000 1.126 224 A CA -0.760 50.979 52.037 -0.497 0.000 0.695 224 A CB 1.272 19.836 19.000 -0.726 0.000 1.290 224 A HN 1.434 nan 8.150 nan 0.000 0.414 225 T N -1.633 112.844 114.554 -0.128 0.000 2.912 225 T HA 0.883 5.233 4.350 0.001 0.000 0.288 225 T C 0.002 174.827 174.700 0.209 0.000 1.030 225 T CA -0.183 61.953 62.100 0.059 0.000 1.020 225 T CB 1.832 70.713 68.868 0.021 0.000 1.056 225 T HN 2.167 nan 8.240 nan 0.000 0.480 226 G N -0.149 108.789 108.800 0.230 0.000 2.646 226 G HA2 0.498 4.458 3.960 0.001 0.000 0.291 226 G HA3 0.498 4.458 3.960 0.001 0.000 0.291 226 G C -0.959 173.989 174.900 0.080 0.000 1.445 226 G CA -0.763 44.441 45.100 0.173 0.000 0.814 226 G HN 0.885 nan 8.290 nan 0.000 0.495 227 S N -0.217 115.510 115.700 0.045 0.000 2.516 227 S HA 0.432 4.902 4.470 0.001 0.000 0.282 227 S C 0.722 175.324 174.600 0.003 0.000 1.286 227 S CA 0.268 58.481 58.200 0.021 0.000 1.066 227 S CB 0.432 63.642 63.200 0.016 0.000 0.884 227 S HN 1.125 nan 8.310 nan 0.000 0.491 228 S N 3.271 118.973 115.700 0.003 0.000 2.525 228 S HA 0.615 5.086 4.470 0.001 0.000 0.278 228 S C 0.826 175.422 174.600 -0.007 0.000 1.234 228 S CA -0.229 57.966 58.200 -0.008 0.000 1.058 228 S CB 0.957 64.156 63.200 -0.001 0.000 0.983 228 S HN 0.947 nan 8.310 nan 0.000 0.495 229 G N 3.971 112.764 108.800 -0.012 0.000 3.519 229 G HA2 0.286 4.246 3.960 0.001 0.000 0.269 229 G HA3 0.286 4.246 3.960 0.001 0.000 0.269 229 G C 0.058 174.953 174.900 -0.008 0.000 1.028 229 G CA -0.304 44.791 45.100 -0.008 0.000 0.809 229 G HN 0.679 nan 8.290 nan 0.000 0.521 230 I N 2.216 122.781 120.570 -0.008 0.000 2.441 230 I HA 0.175 4.345 4.170 0.001 0.000 0.287 230 I C 0.725 176.839 176.117 -0.005 0.000 1.049 230 I CA -0.180 61.116 61.300 -0.007 0.000 1.381 230 I CB 1.761 39.758 38.000 -0.006 0.000 1.409 230 I HN 0.134 nan 8.210 nan 0.000 0.523 231 S N 2.994 118.691 115.700 -0.006 0.000 2.592 231 S HA 0.435 4.906 4.470 0.001 0.000 0.243 231 S C -0.149 174.447 174.600 -0.006 0.000 1.160 231 S CA -0.532 57.665 58.200 -0.005 0.000 1.145 231 S CB -0.140 63.057 63.200 -0.006 0.000 0.909 231 S HN 0.683 nan 8.310 nan 0.000 0.487 232 S N -0.780 114.916 115.700 -0.006 0.000 2.552 232 S HA 0.606 5.077 4.470 0.001 0.000 0.272 232 S C -3.595 171.002 174.600 -0.006 0.000 1.150 232 S CA -1.288 56.908 58.200 -0.007 0.000 0.849 232 S CB 0.413 63.607 63.200 -0.010 0.000 1.113 232 S HN 0.044 nan 8.310 nan 0.000 0.458 233 P HA 0.219 nan 4.420 nan 0.000 0.260 233 P C -0.729 176.567 177.300 -0.007 0.000 1.185 233 P CA 0.532 63.629 63.100 -0.006 0.000 0.763 233 P CB 0.122 31.817 31.700 -0.008 0.000 0.776 234 T N 6.264 120.817 114.554 -0.000 0.000 2.841 234 T HA 0.425 4.776 4.350 0.001 0.000 0.285 234 T C -2.434 172.278 174.700 0.020 0.000 0.991 234 T CA -1.699 60.404 62.100 0.005 0.000 0.966 234 T CB 1.418 70.291 68.868 0.008 0.000 0.962 234 T HN 0.231 nan 8.240 nan 0.000 0.438 235 P HA 0.377 nan 4.420 nan 0.000 0.272 235 P C -0.476 176.894 177.300 0.116 0.000 1.240 235 P CA -0.470 62.676 63.100 0.077 0.000 0.791 235 P CB 0.625 32.365 31.700 0.066 0.000 0.978 236 A N 1.714 124.599 122.820 0.109 0.000 2.346 236 A HA 0.356 4.676 4.320 0.001 0.000 0.252 236 A C 0.935 178.539 177.584 0.032 0.000 1.089 236 A CA -0.422 51.655 52.037 0.066 0.000 0.797 236 A CB -0.855 18.178 19.000 0.055 0.000 1.047 236 A HN 0.711 nan 8.150 nan 0.000 0.494 237 L N -0.895 120.314 121.223 -0.022 0.000 4.089 237 L HA -0.162 4.178 4.340 0.001 0.000 0.408 237 L C 0.112 176.846 176.870 -0.226 0.000 1.184 237 L CA 0.459 55.205 54.840 -0.156 0.000 0.947 237 L CB -2.645 39.234 42.059 -0.300 0.000 2.066 237 L HN 0.748 nan 8.230 nan 0.000 0.851 238 T N 0.250 114.749 114.554 -0.092 0.000 2.795 238 T HA 0.475 4.825 4.350 0.001 0.000 0.282 238 T C -2.258 172.384 174.700 -0.097 0.000 0.980 238 T CA -1.245 60.811 62.100 -0.074 0.000 1.012 238 T CB 1.758 70.643 68.868 0.027 0.000 0.936 238 T HN -0.143 nan 8.240 nan 0.000 0.457 239 P HA 0.255 nan 4.420 nan 0.000 0.267 239 P C -0.853 176.485 177.300 0.064 0.000 1.205 239 P CA -0.110 62.951 63.100 -0.066 0.000 0.765 239 P CB 0.428 32.023 31.700 -0.176 0.000 0.828 240 L N 3.696 124.941 121.223 0.037 0.000 2.342 240 L HA 0.692 5.033 4.340 0.001 0.000 0.271 240 L C 0.395 177.295 176.870 0.050 0.000 1.008 240 L CA -0.847 54.008 54.840 0.026 0.000 0.818 240 L CB 1.538 43.537 42.059 -0.100 0.000 1.296 240 L HN 0.362 nan 8.230 nan 0.000 0.427 241 M N 1.050 120.704 119.600 0.090 0.000 2.691 241 M HA 0.615 5.095 4.480 0.001 0.000 0.293 241 M C -1.737 174.583 176.300 0.033 0.000 1.259 241 M CA -0.857 54.511 55.300 0.114 0.000 0.827 241 M CB 2.286 35.055 32.600 0.283 0.000 1.753 241 M HN 0.333 nan 8.290 nan 0.000 0.465 242 L N 1.617 122.860 121.223 0.033 0.000 2.312 242 L HA 0.326 4.667 4.340 0.001 0.000 0.281 242 L C -0.188 176.695 176.870 0.020 0.000 1.070 242 L CA -0.467 54.379 54.840 0.008 0.000 0.805 242 L CB 0.987 43.052 42.059 0.010 0.000 1.174 242 L HN 0.712 nan 8.230 nan 0.000 0.434 243 D N 3.301 123.706 120.400 0.008 0.000 2.325 243 D HA -0.027 4.614 4.640 0.001 0.000 0.251 243 D C 0.926 177.232 176.300 0.009 0.000 1.196 243 D CA -0.101 53.904 54.000 0.008 0.000 0.866 243 D CB 1.209 42.009 40.800 0.001 0.000 1.101 243 D HN 0.477 nan 8.370 nan 0.000 0.476 244 E N 2.995 123.202 120.200 0.012 0.000 2.114 244 E HA -0.234 4.117 4.350 0.001 0.000 0.199 244 E C 1.529 178.135 176.600 0.009 0.000 1.008 244 E CA 1.410 57.818 56.400 0.013 0.000 0.810 244 E CB -0.072 29.636 29.700 0.012 0.000 0.739 244 E HN 0.662 nan 8.360 nan 0.000 0.456 245 A N 0.467 123.290 122.820 0.005 0.000 1.935 245 A HA -0.079 4.241 4.320 0.001 0.000 0.214 245 A C 2.333 179.919 177.584 0.004 0.000 1.178 245 A CA 2.006 54.045 52.037 0.004 0.000 0.640 245 A CB -0.325 18.676 19.000 0.001 0.000 0.825 245 A HN 0.385 nan 8.150 nan 0.000 0.447 246 T N -5.746 108.810 114.554 0.003 0.000 3.023 246 T HA 0.412 4.763 4.350 0.001 0.000 0.249 246 T C 1.490 176.192 174.700 0.004 0.000 1.050 246 T CA 1.205 63.306 62.100 0.003 0.000 1.088 246 T CB 0.282 69.150 68.868 0.001 0.000 0.946 246 T HN 1.667 nan 8.240 nan 0.000 0.480 247 G N 1.630 110.432 108.800 0.004 0.000 2.176 247 G HA2 -0.225 3.736 3.960 0.001 0.000 0.253 247 G HA3 -0.225 3.736 3.960 0.001 0.000 0.253 247 G C -0.018 174.882 174.900 -0.001 0.000 0.979 247 G CA 0.211 45.314 45.100 0.005 0.000 0.641 247 G HN 0.701 nan 8.290 nan 0.000 0.530 248 K N -0.170 120.227 120.400 -0.004 0.000 2.098 248 K HA 0.646 4.966 4.320 0.001 0.000 0.257 248 K C 0.508 177.092 176.600 -0.027 0.000 0.999 248 K CA -0.658 55.622 56.287 -0.012 0.000 0.924 248 K CB 1.120 33.616 32.500 -0.008 0.000 1.028 248 K HN 0.155 nan 8.250 nan 0.000 0.466 249 L N 2.604 123.798 121.223 -0.049 0.000 2.305 249 L HA 0.269 4.609 4.340 0.001 0.000 0.281 249 L C 0.005 176.845 176.870 -0.051 0.000 1.085 249 L CA -0.490 54.301 54.840 -0.082 0.000 0.813 249 L CB 0.846 42.800 42.059 -0.176 0.000 1.157 249 L HN 0.433 nan 8.230 nan 0.000 0.436 250 V N 1.138 121.034 119.914 -0.030 0.000 3.156 250 V HA 0.547 4.667 4.120 0.001 0.000 0.310 250 V C -0.057 176.045 176.094 0.013 0.000 1.234 250 V CA -1.012 61.283 62.300 -0.010 0.000 1.065 250 V CB 1.866 33.687 31.823 -0.004 0.000 1.088 250 V HN 0.287 nan 8.190 nan 0.000 0.451 251 V N 1.082 121.009 119.914 0.021 0.000 2.673 251 V HA 0.032 4.153 4.120 0.001 0.000 0.303 251 V C 0.049 176.203 176.094 0.100 0.000 1.046 251 V CA 0.290 62.621 62.300 0.053 0.000 1.126 251 V CB 0.485 32.325 31.823 0.027 0.000 0.934 251 V HN 0.977 nan 8.190 nan 0.000 0.487 252 W N 6.163 127.434 121.300 -0.049 0.000 2.322 252 W HA 0.185 4.845 4.660 0.000 0.000 0.328 252 W C 1.063 177.571 176.519 -0.018 0.000 1.395 252 W CA -0.647 56.674 57.345 -0.040 0.000 1.267 252 W CB 0.406 29.829 29.460 -0.061 0.000 1.259 252 W HN 0.835 nan 8.180 nan 0.000 0.560 253 D N 2.905 122.988 120.400 -0.529 0.000 2.349 253 D HA 0.081 4.722 4.640 0.001 0.000 0.224 253 D C 1.774 177.555 176.300 -0.865 0.000 1.029 253 D CA 0.594 54.275 54.000 -0.532 0.000 0.879 253 D CB -0.295 40.325 40.800 -0.299 0.000 0.906 253 D HN 0.733 nan 8.370 nan 0.000 0.528 254 G N 0.197 107.849 108.800 -1.914 0.000 2.168 254 G HA2 -0.372 3.588 3.960 0.001 0.000 0.263 254 G HA3 -0.372 3.588 3.960 0.001 0.000 0.263 254 G C 1.150 175.653 174.900 -0.661 0.000 0.977 254 G CA 0.510 44.549 45.100 -1.769 0.000 0.659 254 G HN 0.332 nan 8.290 nan 0.000 0.533 255 Q N -0.322 119.204 119.800 -0.456 0.000 2.378 255 Q HA 0.128 4.468 4.340 0.001 0.000 0.205 255 Q C 1.059 177.044 176.000 -0.024 0.000 0.954 255 Q CA 1.159 56.858 55.803 -0.172 0.000 0.901 255 Q CB 0.271 28.928 28.738 -0.135 0.000 0.981 255 Q HN 0.682 nan 8.270 nan 0.000 0.483 256 K N -0.483 119.969 120.400 0.087 0.000 2.501 256 K HA 0.574 4.894 4.320 0.001 0.000 0.252 256 K C -1.266 175.542 176.600 0.347 0.000 0.934 256 K CA -0.453 55.947 56.287 0.187 0.000 0.797 256 K CB 2.353 34.941 32.500 0.146 0.000 1.270 256 K HN -0.063 nan 8.250 nan 0.000 0.431 257 A N 0.670 123.631 122.820 0.235 0.000 2.407 257 A HA 0.511 4.831 4.320 0.001 0.000 0.248 257 A C 1.153 178.811 177.584 0.124 0.000 1.082 257 A CA 0.990 53.141 52.037 0.190 0.000 0.785 257 A CB -0.338 18.736 19.000 0.124 0.000 1.020 257 A HN 0.997 nan 8.150 nan 0.000 0.489 258 G N 0.622 109.445 108.800 0.038 0.000 2.189 258 G HA2 -0.280 3.681 3.960 0.001 0.000 0.267 258 G HA3 -0.280 3.681 3.960 0.001 0.000 0.267 258 G C 1.011 175.934 174.900 0.039 0.000 0.975 258 G CA 1.398 46.514 45.100 0.026 0.000 0.644 258 G HN 2.077 nan 8.290 nan 0.000 0.537 259 S N -0.995 114.756 115.700 0.085 0.000 2.575 259 S HA 0.646 5.116 4.470 0.001 0.000 0.215 259 S C 1.166 175.788 174.600 0.036 0.000 0.966 259 S CA 1.092 59.377 58.200 0.141 0.000 0.911 259 S CB 0.626 64.004 63.200 0.297 0.000 0.780 259 S HN 1.800 nan 8.310 nan 0.000 0.514 260 A N 2.043 124.675 122.820 -0.313 0.000 2.343 260 A HA 0.571 4.891 4.320 0.001 0.000 0.305 260 A C 0.935 178.517 177.584 -0.004 0.000 1.308 260 A CA -0.434 51.339 52.037 -0.441 0.000 0.949 260 A CB 0.105 18.356 19.000 -1.248 0.000 1.148 260 A HN 0.960 nan 8.150 nan 0.000 0.545 261 V N 0.918 120.853 119.914 0.034 0.000 3.647 261 V HA 0.592 4.713 4.120 0.001 0.000 0.279 261 V C 0.667 176.818 176.094 0.096 0.000 1.314 261 V CA 0.617 62.964 62.300 0.078 0.000 1.125 261 V CB -0.777 31.063 31.823 0.029 0.000 0.907 261 V HN 1.217 nan 8.190 nan 0.000 0.434 262 G N -0.419 108.424 108.800 0.072 0.000 2.506 262 G HA2 0.632 4.592 3.960 0.001 0.000 0.292 262 G HA3 0.632 4.592 3.960 0.001 0.000 0.292 262 G C -1.808 173.106 174.900 0.024 0.000 1.425 262 G CA -0.798 44.363 45.100 0.102 0.000 0.788 262 G HN 0.153 nan 8.290 nan 0.000 0.490 263 I N 0.572 121.150 120.570 0.013 0.000 2.466 263 I HA 0.306 4.476 4.170 0.001 0.000 0.289 263 I C -0.406 175.746 176.117 0.060 0.000 1.026 263 I CA -0.867 60.388 61.300 -0.076 0.000 1.078 263 I CB 2.046 39.812 38.000 -0.390 0.000 1.249 263 I HN 0.418 nan 8.210 nan 0.000 0.429 264 L N 7.146 128.377 121.223 0.013 0.000 2.499 264 L HA 0.054 4.394 4.340 0.001 0.000 0.273 264 L C 0.668 177.531 176.870 -0.011 0.000 1.195 264 L CA 0.815 55.664 54.840 0.015 0.000 0.882 264 L CB 1.186 43.251 42.059 0.009 0.000 1.133 264 L HN 0.497 nan 8.230 nan 0.000 0.483 265 V N 5.154 124.992 119.914 -0.128 0.000 2.500 265 V HA 0.067 4.187 4.120 0.001 0.000 0.243 265 V C 0.766 176.822 176.094 -0.062 0.000 1.039 265 V CA 0.723 62.874 62.300 -0.247 0.000 1.053 265 V CB -0.321 31.192 31.823 -0.516 0.000 0.695 265 V HN 0.567 nan 8.190 nan 0.000 0.463 266 L N 1.634 122.831 121.223 -0.043 0.000 2.354 266 L HA 0.482 4.822 4.340 0.001 0.000 0.269 266 L C -2.545 174.330 176.870 0.008 0.000 1.005 266 L CA -1.974 52.862 54.840 -0.007 0.000 0.819 266 L CB 2.198 44.250 42.059 -0.012 0.000 1.311 266 L HN 0.030 nan 8.230 nan 0.000 0.423 267 P HA 0.108 nan 4.420 nan 0.000 0.267 267 P C -1.169 176.139 177.300 0.014 0.000 1.200 267 P CA 0.020 63.133 63.100 0.023 0.000 0.772 267 P CB 0.933 32.649 31.700 0.026 0.000 0.855 268 L N 2.557 123.787 121.223 0.012 0.000 2.329 268 L HA 0.258 4.599 4.340 0.001 0.000 0.279 268 L C 1.670 178.544 176.870 0.005 0.000 1.014 268 L CA -0.710 54.135 54.840 0.008 0.000 0.814 268 L CB 1.622 43.685 42.059 0.007 0.000 1.257 268 L HN 0.276 nan 8.230 nan 0.000 0.424 269 E N 2.050 122.253 120.200 0.004 0.000 2.208 269 E HA -0.012 4.338 4.350 0.001 0.000 0.193 269 E C 1.420 178.020 176.600 0.000 0.000 0.988 269 E CA 1.033 57.434 56.400 0.002 0.000 0.828 269 E CB 0.297 29.998 29.700 0.002 0.000 0.763 269 E HN 1.008 nan 8.360 nan 0.000 0.478 270 G N 0.522 109.322 108.800 0.000 0.000 2.192 270 G HA2 -0.227 3.733 3.960 0.001 0.000 0.193 270 G HA3 -0.227 3.733 3.960 0.001 0.000 0.193 270 G C 0.973 175.873 174.900 -0.001 0.000 0.999 270 G CA 0.679 45.778 45.100 -0.001 0.000 0.659 270 G HN 0.321 nan 8.290 nan 0.000 0.503 271 T N -1.557 112.997 114.554 0.000 0.000 3.084 271 T HA 0.500 4.851 4.350 0.001 0.000 0.270 271 T C 0.316 175.017 174.700 0.002 0.000 1.008 271 T CA 0.387 62.488 62.100 0.001 0.000 0.900 271 T CB 0.927 69.796 68.868 0.001 0.000 1.084 271 T HN 0.229 nan 8.240 nan 0.000 0.538 272 E N 2.330 122.532 120.200 0.003 0.000 2.354 272 E HA 0.349 4.700 4.350 0.001 0.000 0.269 272 E C 1.340 177.943 176.600 0.005 0.000 1.036 272 E CA 0.133 56.536 56.400 0.005 0.000 0.876 272 E CB 1.219 30.923 29.700 0.007 0.000 1.009 272 E HN 0.382 nan 8.360 nan 0.000 0.416 273 T N -1.003 113.555 114.554 0.007 0.000 3.057 273 T HA 0.435 4.785 4.350 0.001 0.000 0.254 273 T C 0.623 175.330 174.700 0.012 0.000 1.094 273 T CA 0.154 62.259 62.100 0.008 0.000 1.088 273 T CB 0.309 69.181 68.868 0.008 0.000 0.934 273 T HN 0.385 nan 8.240 nan 0.000 0.497 274 A N 0.993 123.822 122.820 0.015 0.000 2.527 274 A HA 0.806 5.127 4.320 0.001 0.000 0.293 274 A C -1.421 176.180 177.584 0.028 0.000 1.117 274 A CA -1.147 50.905 52.037 0.025 0.000 0.723 274 A CB 1.425 20.442 19.000 0.027 0.000 1.313 274 A HN 0.597 nan 8.150 nan 0.000 0.411 275 L N -2.484 118.768 121.223 0.049 0.000 2.403 275 L HA 0.955 5.296 4.340 0.001 0.000 0.253 275 L C -0.500 176.432 176.870 0.104 0.000 1.045 275 L CA -0.479 54.394 54.840 0.055 0.000 0.845 275 L CB 1.349 43.432 42.059 0.040 0.000 1.447 275 L HN 0.436 nan 8.230 nan 0.000 0.411 276 T N 1.218 115.818 114.554 0.077 0.000 2.807 276 T HA 0.770 5.120 4.350 0.001 0.000 0.279 276 T C -1.409 173.336 174.700 0.075 0.000 0.993 276 T CA -0.135 61.993 62.100 0.047 0.000 0.970 276 T CB 0.937 69.772 68.868 -0.054 0.000 0.950 276 T HN 0.742 nan 8.240 nan 0.000 0.441 277 Y N 0.206 120.426 120.300 -0.133 0.000 2.562 277 Y HA 0.718 5.268 4.550 0.000 0.000 0.345 277 Y C -1.415 174.408 175.900 -0.130 0.000 1.045 277 Y CA -2.111 55.898 58.100 -0.152 0.000 1.028 277 Y CB 0.554 38.978 38.460 -0.060 0.000 1.297 277 Y HN 0.552 nan 8.280 nan 0.000 0.463 278 Y N 2.282 122.635 120.300 0.089 0.000 2.359 278 Y HA 0.257 4.808 4.550 0.001 0.000 0.330 278 Y C 1.127 177.055 175.900 0.045 0.000 1.143 278 Y CA -0.070 58.076 58.100 0.077 0.000 1.318 278 Y CB 1.327 39.941 38.460 0.256 0.000 1.234 278 Y HN 0.753 nan 8.280 nan 0.000 0.522 279 K N -0.370 120.121 120.400 0.152 0.000 2.374 279 K HA 0.328 4.648 4.320 0.001 0.000 0.202 279 K C -0.277 176.411 176.600 0.146 0.000 1.040 279 K CA 0.079 56.442 56.287 0.127 0.000 1.085 279 K CB 0.586 33.089 32.500 0.004 0.000 0.873 279 K HN 0.478 nan 8.250 nan 0.000 0.539 280 S N -1.008 114.804 115.700 0.188 0.000 2.615 280 S HA 0.787 5.257 4.470 0.001 0.000 0.269 280 S C -0.277 174.418 174.600 0.158 0.000 1.161 280 S CA -0.328 57.955 58.200 0.139 0.000 0.817 280 S CB 1.671 64.945 63.200 0.125 0.000 1.131 280 S HN 0.630 nan 8.310 nan 0.000 0.467 281 G N 0.066 108.908 108.800 0.069 0.000 2.440 281 G HA2 0.311 4.271 3.960 0.001 0.000 0.684 281 G HA3 0.311 4.271 3.960 0.001 0.000 0.684 281 G C -0.947 173.987 174.900 0.057 0.000 1.309 281 G CA -0.396 44.679 45.100 -0.042 0.000 0.931 281 G HN 1.238 nan 8.290 nan 0.000 0.612 282 T N 1.160 115.661 114.554 -0.089 0.000 2.770 282 T HA 0.662 5.012 4.350 0.001 0.000 0.283 282 T C -0.639 174.039 174.700 -0.035 0.000 0.988 282 T CA -0.095 62.031 62.100 0.044 0.000 0.957 282 T CB 0.740 69.612 68.868 0.007 0.000 0.930 282 T HN 0.463 nan 8.240 nan 0.000 0.443 283 F N 1.468 121.436 119.950 0.029 0.000 2.483 283 F HA 0.676 5.203 4.527 0.000 0.000 0.329 283 F C 0.721 176.563 175.800 0.069 0.000 1.064 283 F CA -1.517 56.469 58.000 -0.022 0.000 0.986 283 F CB 0.940 39.846 39.000 -0.157 0.000 1.218 283 F HN 0.571 nan 8.300 nan 0.000 0.484 284 A N 1.170 124.095 122.820 0.175 0.000 2.404 284 A HA 0.326 4.647 4.320 0.001 0.000 0.273 284 A C 1.064 178.794 177.584 0.245 0.000 1.144 284 A CA -0.200 51.934 52.037 0.163 0.000 0.806 284 A CB -0.188 18.849 19.000 0.062 0.000 1.080 284 A HN 0.911 nan 8.150 nan 0.000 0.509 285 T N 2.282 117.046 114.554 0.350 0.000 2.721 285 T HA -0.173 4.177 4.350 0.001 0.000 0.268 285 T C 1.451 176.381 174.700 0.384 0.000 1.038 285 T CA 2.426 64.797 62.100 0.451 0.000 1.145 285 T CB -0.157 68.960 68.868 0.415 0.000 0.858 285 T HN 0.814 nan 8.240 nan 0.000 0.459 286 E N 1.077 121.413 120.200 0.227 0.000 2.274 286 E HA 0.144 4.495 4.350 0.001 0.000 0.194 286 E C 2.198 178.863 176.600 0.110 0.000 0.996 286 E CA 0.809 57.312 56.400 0.171 0.000 0.840 286 E CB -0.355 29.411 29.700 0.109 0.000 0.772 286 E HN 0.539 nan 8.360 nan 0.000 0.491 287 A N 0.380 123.229 122.820 0.047 0.000 2.123 287 A HA 0.121 4.442 4.320 0.001 0.000 0.214 287 A C 0.958 178.397 177.584 -0.241 0.000 1.152 287 A CA 0.009 51.999 52.037 -0.078 0.000 0.728 287 A CB -0.135 18.809 19.000 -0.093 0.000 0.814 287 A HN 0.113 nan 8.150 nan 0.000 0.464 288 I N 1.121 121.580 120.570 -0.186 0.000 2.575 288 I HA 0.115 4.286 4.170 0.001 0.000 0.285 288 I C -0.224 175.601 176.117 -0.487 0.000 1.085 288 I CA -0.485 60.533 61.300 -0.469 0.000 1.403 288 I CB 0.575 38.175 38.000 -0.666 0.000 1.409 288 I HN 0.204 nan 8.210 nan 0.000 0.557 289 H N 5.445 124.295 119.070 -0.366 0.000 2.872 289 H HA 0.154 4.710 4.556 0.001 0.000 0.273 289 H C -0.800 174.374 175.328 -0.256 0.000 1.205 289 H CA -0.765 55.164 56.048 -0.197 0.000 1.342 289 H CB -0.157 29.547 29.762 -0.097 0.000 1.469 289 H HN 0.431 nan 8.280 nan 0.000 0.487 290 W N 4.291 125.687 121.300 0.159 0.000 2.215 290 W HA 0.291 4.951 4.660 0.001 0.000 0.342 290 W C -1.469 175.105 176.519 0.092 0.000 1.237 290 W CA -1.609 55.819 57.345 0.139 0.000 1.283 290 W CB -0.079 29.445 29.460 0.106 0.000 1.131 290 W HN 0.418 nan 8.180 nan 0.000 0.606 291 P HA 0.072 nan 4.420 nan 0.000 0.275 291 P C -0.763 176.591 177.300 0.090 0.000 1.228 291 P CA -0.213 62.953 63.100 0.110 0.000 0.786 291 P CB 0.742 32.427 31.700 -0.024 0.000 0.927 292 E N 1.006 121.228 120.200 0.038 0.000 2.529 292 E HA 0.168 4.518 4.350 0.001 0.000 0.259 292 E C 0.870 177.471 176.600 0.001 0.000 0.966 292 E CA 0.829 57.242 56.400 0.022 0.000 0.937 292 E CB -0.487 29.213 29.700 0.001 0.000 0.923 292 E HN 0.701 nan 8.360 nan 0.000 0.468 293 S N 1.286 116.988 115.700 0.003 0.000 3.447 293 S HA -0.159 4.311 4.470 0.001 0.000 0.371 293 S C 0.056 174.636 174.600 -0.034 0.000 0.951 293 S CA 0.688 58.877 58.200 -0.018 0.000 1.269 293 S CB -1.404 nan 63.200 nan 0.000 0.919 293 S HN 0.330 nan 8.310 nan 0.000 0.516 294 V N 1.440 121.339 119.914 -0.026 0.000 2.607 294 V HA 0.513 4.634 4.120 0.001 0.000 0.289 294 V C 0.536 176.598 176.094 -0.053 0.000 1.053 294 V CA -0.354 61.919 62.300 -0.046 0.000 0.996 294 V CB 1.502 33.332 31.823 0.012 0.000 0.995 294 V HN 0.735 nan 8.190 nan 0.000 0.476 295 D N 4.462 124.834 120.400 -0.045 0.000 2.533 295 D HA -0.023 4.617 4.640 0.001 0.000 0.236 295 D C 1.138 177.395 176.300 -0.072 0.000 1.137 295 D CA 0.479 54.455 54.000 -0.041 0.000 0.867 295 D CB 0.882 41.690 40.800 0.013 0.000 1.170 295 D HN 0.647 nan 8.370 nan 0.000 0.474 296 E N 2.329 122.425 120.200 -0.174 0.000 2.204 296 E HA -0.179 4.171 4.350 0.001 0.000 0.194 296 E C 1.475 177.944 176.600 -0.219 0.000 0.989 296 E CA 0.975 57.224 56.400 -0.251 0.000 0.824 296 E CB -0.079 29.421 29.700 -0.334 0.000 0.756 296 E HN 0.643 nan 8.360 nan 0.000 0.477 297 H N 0.662 119.723 119.070 -0.015 0.000 2.372 297 H HA 0.075 4.631 4.556 0.001 0.000 0.301 297 H C 1.966 177.312 175.328 0.031 0.000 1.065 297 H CA 0.854 56.901 56.048 0.000 0.000 1.364 297 H CB 0.132 29.898 29.762 0.005 0.000 1.406 297 H HN 0.107 nan 8.280 nan 0.000 0.521 298 K N 0.869 121.379 120.400 0.183 0.000 2.211 298 K HA -0.093 4.228 4.320 0.001 0.000 0.203 298 K C 2.172 178.933 176.600 0.268 0.000 1.050 298 K CA 0.657 57.081 56.287 0.228 0.000 0.945 298 K CB 0.273 32.919 32.500 0.242 0.000 0.732 298 K HN 0.149 nan 8.250 nan 0.000 0.451 299 K N 1.196 121.686 120.400 0.149 0.000 2.062 299 K HA -0.059 4.261 4.320 0.001 0.000 0.205 299 K C 2.138 178.694 176.600 -0.072 0.000 1.051 299 K CA 1.050 57.309 56.287 -0.046 0.000 0.941 299 K CB -0.040 32.239 32.500 -0.368 0.000 0.719 299 K HN 0.074 nan 8.250 nan 0.000 0.440 300 A N 1.469 124.283 122.820 -0.010 0.000 1.898 300 A HA -0.102 4.218 4.320 0.001 0.000 0.216 300 A C 1.223 178.830 177.584 0.038 0.000 1.181 300 A CA 1.507 53.554 52.037 0.017 0.000 0.620 300 A CB -0.287 18.709 19.000 -0.007 0.000 0.819 300 A HN 0.397 nan 8.150 nan 0.000 0.442 301 N N -0.305 118.425 118.700 0.051 0.000 2.273 301 N HA 0.348 5.089 4.740 0.001 0.000 0.231 301 N C 1.140 176.633 175.510 -0.029 0.000 1.134 301 N CA 0.657 53.730 53.050 0.038 0.000 0.856 301 N CB 0.241 38.759 38.487 0.052 0.000 1.068 301 N HN 0.411 nan 8.380 nan 0.000 0.510 302 A N 0.145 122.861 122.820 -0.174 0.000 1.948 302 A HA -0.104 4.217 4.320 0.001 0.000 0.220 302 A C 1.252 178.437 177.584 -0.664 0.000 1.177 302 A CA 1.194 52.846 52.037 -0.641 0.000 0.636 302 A CB -0.621 17.591 19.000 -1.314 0.000 0.815 302 A HN 0.304 nan 8.150 nan 0.000 0.449 303 F N -0.220 119.683 119.950 -0.077 0.000 2.693 303 F HA 0.445 4.973 4.527 0.001 0.000 0.303 303 F C 1.319 177.117 175.800 -0.003 0.000 1.097 303 F CA -0.143 57.822 58.000 -0.059 0.000 1.330 303 F CB 0.028 39.028 39.000 -0.001 0.000 1.067 303 F HN 0.167 nan 8.300 nan 0.000 0.565 304 A N 0.873 123.771 122.820 0.129 0.000 2.545 304 A HA 0.413 4.733 4.320 0.001 0.000 0.253 304 A C 1.383 179.019 177.584 0.087 0.000 1.074 304 A CA 1.029 53.127 52.037 0.101 0.000 0.760 304 A CB -0.733 18.306 19.000 0.066 0.000 1.005 304 A HN 0.831 nan 8.150 nan 0.000 0.506 305 G N 1.389 110.241 108.800 0.087 0.000 2.352 305 G HA2 -0.115 3.846 3.960 0.001 0.000 0.204 305 G HA3 -0.115 3.846 3.960 0.001 0.000 0.204 305 G C 0.711 175.660 174.900 0.082 0.000 1.004 305 G CA 0.664 45.808 45.100 0.073 0.000 0.648 305 G HN 2.034 nan 8.290 nan 0.000 0.491 306 S N 0.012 115.775 115.700 0.106 0.000 2.690 306 S HA 0.795 5.265 4.470 0.001 0.000 0.285 306 S C 1.482 176.140 174.600 0.096 0.000 1.135 306 S CA 0.563 58.827 58.200 0.107 0.000 1.020 306 S CB 1.693 64.972 63.200 0.133 0.000 1.159 306 S HN 1.622 nan 8.310 nan 0.000 0.534 307 A N -0.387 122.486 122.820 0.088 0.000 2.251 307 A HA 0.414 4.734 4.320 0.001 0.000 0.209 307 A C 0.589 178.213 177.584 0.067 0.000 1.187 307 A CA -0.140 51.944 52.037 0.078 0.000 0.823 307 A CB -0.784 18.268 19.000 0.086 0.000 0.846 307 A HN 0.662 nan 8.150 nan 0.000 0.486 308 L N 0.661 121.910 121.223 0.044 0.000 2.360 308 L HA 0.555 4.896 4.340 0.001 0.000 0.271 308 L C 0.383 177.273 176.870 0.033 0.000 1.057 308 L CA -0.302 54.506 54.840 -0.054 0.000 0.803 308 L CB 1.771 43.579 42.059 -0.418 0.000 1.207 308 L HN 0.346 nan 8.230 nan 0.000 0.445 309 S N -0.296 115.443 115.700 0.065 0.000 2.643 309 S HA 0.731 5.202 4.470 0.001 0.000 0.270 309 S C -1.313 173.483 174.600 0.328 0.000 1.166 309 S CA -0.982 57.352 58.200 0.222 0.000 0.815 309 S CB 2.049 65.328 63.200 0.131 0.000 1.139 309 S HN 0.842 nan 8.310 nan 0.000 0.472 310 H N -1.231 118.010 119.070 0.286 0.000 3.046 310 H HA 0.887 5.443 4.556 0.001 0.000 0.363 310 H C -0.993 174.461 175.328 0.211 0.000 1.203 310 H CA -0.622 55.603 56.048 0.295 0.000 1.169 310 H CB 1.125 31.167 29.762 0.466 0.000 1.851 310 H HN 1.139 nan 8.280 nan 0.000 0.546 311 A N 1.960 124.898 122.820 0.197 0.000 2.556 311 A HA 0.852 5.172 4.320 0.001 0.000 0.294 311 A C 0.064 177.738 177.584 0.150 0.000 1.091 311 A CA -0.635 51.456 52.037 0.090 0.000 0.704 311 A CB 1.054 20.078 19.000 0.041 0.000 1.300 311 A HN 1.371 nan 8.150 nan 0.000 0.406 312 A N 0.000 122.881 122.820 0.102 0.000 2.254 312 A HA 0.000 4.320 4.320 0.001 0.000 0.244 312 A CA 0.000 52.093 52.037 0.094 0.000 0.836 312 A CB 0.000 19.032 19.000 0.054 0.000 0.831 312 A HN 0.000 nan 8.150 nan 0.000 0.486