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 5hvp_1_B DATA FIRST_RESID 201 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 201 P HA 0.000 nan 4.420 nan 0.000 0.216 201 P C 0.000 177.309 177.300 0.015 0.000 1.155 201 P CA 0.000 63.116 63.100 0.027 0.000 0.800 201 P CB 0.000 31.718 31.700 0.030 0.000 0.726 202 Q N 1.022 120.836 119.800 0.023 0.000 2.333 202 Q HA 0.663 5.012 4.340 0.014 0.000 0.268 202 Q C -1.258 174.760 176.000 0.029 0.000 1.007 202 Q CA -0.714 55.103 55.803 0.024 0.000 0.810 202 Q CB 1.251 30.007 28.738 0.030 0.000 1.264 202 Q HN 0.417 nan 8.270 nan 0.000 0.452 203 I N 4.077 124.659 120.570 0.021 0.000 2.339 203 I HA 0.289 4.467 4.170 0.014 0.000 0.290 203 I C 0.536 176.666 176.117 0.021 0.000 0.994 203 I CA -0.800 60.514 61.300 0.023 0.000 1.191 203 I CB 1.684 39.687 38.000 0.006 0.000 1.343 203 I HN 0.744 nan 8.210 nan 0.000 0.458 204 T N 3.580 118.166 114.554 0.053 0.000 2.847 204 T HA 0.490 4.848 4.350 0.014 0.000 0.279 204 T C 0.414 175.084 174.700 -0.050 0.000 0.984 204 T CA -0.648 61.474 62.100 0.038 0.000 0.988 204 T CB 1.377 70.376 68.868 0.218 0.000 1.040 204 T HN 0.491 nan 8.240 nan 0.000 0.528 205 L N -0.029 121.043 121.223 -0.252 0.000 2.965 205 L HA 0.329 4.677 4.340 0.014 0.000 0.254 205 L C 0.956 177.641 176.870 -0.310 0.000 1.220 205 L CA -0.578 54.103 54.840 -0.266 0.000 1.023 205 L CB -0.278 41.611 42.059 -0.284 0.000 1.355 205 L HN 0.759 nan 8.230 nan 0.000 0.545 206 W N 0.373 121.665 121.300 -0.013 0.000 2.402 206 W HA -0.008 4.660 4.660 0.014 0.000 0.286 206 W C 1.220 177.732 176.519 -0.012 0.000 1.221 206 W CA 0.392 57.730 57.345 -0.012 0.000 1.257 206 W CB 0.126 29.581 29.460 -0.009 0.000 1.120 206 W HN 0.189 nan 8.180 nan 0.000 0.551 207 Q N -0.431 119.461 119.800 0.154 0.000 2.433 207 Q HA 0.369 4.718 4.340 0.014 0.000 0.279 207 Q C -0.293 175.726 176.000 0.031 0.000 1.105 207 Q CA -1.185 54.670 55.803 0.087 0.000 0.815 207 Q CB 2.037 30.831 28.738 0.093 0.000 1.403 207 Q HN -0.168 nan 8.270 nan 0.000 0.435 208 R N 2.111 122.620 120.500 0.015 0.000 2.537 208 R HA 0.024 4.372 4.340 0.014 0.000 0.281 208 R C -1.952 174.347 176.300 -0.002 0.000 0.988 208 R CA -0.746 55.351 56.100 -0.005 0.000 1.077 208 R CB -0.029 30.268 30.300 -0.005 0.000 0.932 208 R HN 0.265 nan 8.270 nan 0.000 0.409 209 P HA 0.027 nan 4.420 nan 0.000 0.249 209 P C -0.713 176.583 177.300 -0.006 0.000 1.737 209 P CA 0.317 63.412 63.100 -0.009 0.000 1.128 209 P CB 0.070 31.757 31.700 -0.022 0.000 1.942 210 L N 3.488 124.712 121.223 0.001 0.000 2.290 210 L HA 0.443 4.791 4.340 0.014 0.000 0.284 210 L C 0.954 177.827 176.870 0.005 0.000 1.078 210 L CA -0.815 54.025 54.840 0.001 0.000 0.815 210 L CB 1.435 43.495 42.059 0.003 0.000 1.162 210 L HN 0.121 nan 8.230 nan 0.000 0.435 211 V N -0.257 119.659 119.914 0.004 0.000 3.074 211 V HA 0.628 4.757 4.120 0.014 0.000 0.314 211 V C -0.028 176.071 176.094 0.009 0.000 1.117 211 V CA -0.602 61.703 62.300 0.009 0.000 1.014 211 V CB 1.989 33.817 31.823 0.010 0.000 1.057 211 V HN 0.645 nan 8.190 nan 0.000 0.438 212 T N 4.369 118.931 114.554 0.014 0.000 2.806 212 T HA 0.686 5.045 4.350 0.014 0.000 0.290 212 T C -0.035 174.674 174.700 0.015 0.000 0.966 212 T CA 0.029 62.136 62.100 0.011 0.000 1.060 212 T CB 0.592 69.467 68.868 0.012 0.000 0.927 212 T HN 0.962 nan 8.240 nan 0.000 0.485 213 I N -0.278 120.297 120.570 0.009 0.000 2.740 213 I HA 0.756 4.934 4.170 0.014 0.000 0.303 213 I C -0.683 175.436 176.117 0.004 0.000 1.044 213 I CA -1.223 60.083 61.300 0.010 0.000 1.064 213 I CB 2.168 40.171 38.000 0.005 0.000 1.249 213 I HN 0.340 nan 8.210 nan 0.000 0.433 214 K N 5.703 126.106 120.400 0.005 0.000 2.358 214 K HA 0.679 5.008 4.320 0.014 0.000 0.260 214 K C -1.672 174.924 176.600 -0.007 0.000 0.956 214 K CA -0.689 55.596 56.287 -0.002 0.000 0.834 214 K CB 1.941 34.441 32.500 -0.000 0.000 1.102 214 K HN 0.794 nan 8.250 nan 0.000 0.431 215 I N 2.669 123.230 120.570 -0.015 0.000 2.607 215 I HA 0.327 4.505 4.170 0.014 0.000 0.290 215 I C 0.245 176.344 176.117 -0.029 0.000 1.129 215 I CA 0.003 61.289 61.300 -0.023 0.000 1.042 215 I CB 1.752 39.733 38.000 -0.032 0.000 1.242 215 I HN 0.875 nan 8.210 nan 0.000 0.421 216 G N 4.689 113.472 108.800 -0.029 0.000 2.283 216 G HA2 -0.169 3.799 3.960 0.014 0.000 0.280 216 G HA3 -0.169 3.799 3.960 0.014 0.000 0.280 216 G C 1.025 175.913 174.900 -0.020 0.000 1.029 216 G CA 0.517 45.600 45.100 -0.028 0.000 0.840 216 G HN 2.013 nan 8.290 nan 0.000 0.505 217 G N -2.011 106.780 108.800 -0.015 0.000 2.184 217 G HA2 -0.284 3.685 3.960 0.014 0.000 0.264 217 G HA3 -0.284 3.685 3.960 0.014 0.000 0.264 217 G C 0.304 175.197 174.900 -0.012 0.000 0.975 217 G CA 1.342 46.435 45.100 -0.011 0.000 0.642 217 G HN 1.134 nan 8.290 nan 0.000 0.536 218 Q N -0.564 119.227 119.800 -0.015 0.000 2.235 218 Q HA 0.735 5.084 4.340 0.014 0.000 0.256 218 Q C 0.379 176.371 176.000 -0.013 0.000 0.951 218 Q CA -0.635 55.159 55.803 -0.015 0.000 0.890 218 Q CB 1.336 30.062 28.738 -0.021 0.000 1.279 218 Q HN 0.358 nan 8.270 nan 0.000 0.444 219 L N 2.241 123.458 121.223 -0.010 0.000 2.325 219 L HA 0.569 4.917 4.340 0.014 0.000 0.279 219 L C -0.424 176.440 176.870 -0.009 0.000 1.054 219 L CA -0.512 54.324 54.840 -0.007 0.000 0.804 219 L CB 1.210 43.267 42.059 -0.004 0.000 1.200 219 L HN 0.460 nan 8.230 nan 0.000 0.436 220 K N 1.237 121.632 120.400 -0.008 0.000 2.533 220 K HA 0.437 4.765 4.320 0.014 0.000 0.272 220 K C -1.281 175.316 176.600 -0.006 0.000 0.985 220 K CA -0.767 55.514 56.287 -0.010 0.000 0.876 220 K CB 2.067 34.558 32.500 -0.015 0.000 1.452 220 K HN 0.270 nan 8.250 nan 0.000 0.439 221 E N 0.739 120.935 120.200 -0.006 0.000 2.191 221 E HA 0.706 5.064 4.350 0.014 0.000 0.278 221 E C -1.165 175.432 176.600 -0.006 0.000 0.972 221 E CA -0.629 55.769 56.400 -0.004 0.000 0.804 221 E CB 1.908 31.606 29.700 -0.004 0.000 1.110 221 E HN 0.615 nan 8.360 nan 0.000 0.394 222 A N 2.476 125.293 122.820 -0.005 0.000 2.572 222 A HA 0.537 4.865 4.320 0.014 0.000 0.295 222 A C -1.464 176.115 177.584 -0.008 0.000 1.072 222 A CA -0.718 51.314 52.037 -0.008 0.000 0.691 222 A CB 1.210 20.206 19.000 -0.007 0.000 1.291 222 A HN 0.437 nan 8.150 nan 0.000 0.404 223 L N 1.769 122.985 121.223 -0.011 0.000 2.292 223 L HA 0.549 4.897 4.340 0.014 0.000 0.284 223 L C -0.666 176.195 176.870 -0.016 0.000 1.065 223 L CA -0.209 54.622 54.840 -0.014 0.000 0.806 223 L CB 0.659 42.708 42.059 -0.017 0.000 1.175 223 L HN 0.583 nan 8.230 nan 0.000 0.431 224 L N 4.836 126.048 121.223 -0.018 0.000 2.315 224 L HA 0.299 4.647 4.340 0.014 0.000 0.283 224 L C -0.544 176.310 176.870 -0.026 0.000 1.089 224 L CA -0.140 54.687 54.840 -0.022 0.000 0.833 224 L CB 0.535 42.580 42.059 -0.024 0.000 1.170 224 L HN 0.602 nan 8.230 nan 0.000 0.442 225 D N 1.903 122.288 120.400 -0.024 0.000 2.420 225 D HA 0.098 4.746 4.640 0.014 0.000 0.255 225 D C 1.137 177.421 176.300 -0.026 0.000 1.185 225 D CA -0.428 53.555 54.000 -0.028 0.000 0.904 225 D CB 1.450 42.234 40.800 -0.026 0.000 1.102 225 D HN 0.583 nan 8.370 nan 0.000 0.534 226 T N -0.168 114.368 114.554 -0.029 0.000 3.051 226 T HA 0.020 4.379 4.350 0.014 0.000 0.269 226 T C 1.593 176.278 174.700 -0.024 0.000 1.127 226 T CA 0.710 62.796 62.100 -0.024 0.000 1.107 226 T CB 0.024 68.877 68.868 -0.025 0.000 0.898 226 T HN 0.301 nan 8.240 nan 0.000 0.517 227 G N 0.398 109.180 108.800 -0.031 0.000 3.233 227 G HA2 0.541 4.509 3.960 0.014 0.000 0.227 227 G HA3 0.541 4.509 3.960 0.014 0.000 0.227 227 G C 0.294 175.178 174.900 -0.027 0.000 1.175 227 G CA -0.034 45.048 45.100 -0.031 0.000 0.781 227 G HN 0.802 nan 8.290 nan 0.000 0.542 228 A N 0.249 123.056 122.820 -0.022 0.000 2.291 228 A HA 0.550 4.879 4.320 0.014 0.000 0.311 228 A C 0.570 178.149 177.584 -0.008 0.000 1.224 228 A CA -0.496 51.531 52.037 -0.017 0.000 0.821 228 A CB 1.040 20.029 19.000 -0.018 0.000 1.172 228 A HN 0.020 nan 8.150 nan 0.000 0.494 229 D N 0.947 121.345 120.400 -0.003 0.000 2.117 229 D HA -0.072 4.577 4.640 0.014 0.000 0.197 229 D C 0.177 176.483 176.300 0.010 0.000 0.987 229 D CA 1.655 55.659 54.000 0.006 0.000 0.829 229 D CB 0.265 41.073 40.800 0.012 0.000 0.961 229 D HN 0.641 nan 8.370 nan 0.000 0.460 230 D N -0.703 119.704 120.400 0.011 0.000 2.392 230 D HA 0.254 4.903 4.640 0.014 0.000 0.246 230 D C -0.364 175.943 176.300 0.013 0.000 1.013 230 D CA -0.244 53.767 54.000 0.018 0.000 0.993 230 D CB 1.600 42.415 40.800 0.025 0.000 1.219 230 D HN -0.226 nan 8.370 nan 0.000 0.538 231 T N 0.652 115.218 114.554 0.020 0.000 2.749 231 T HA 0.416 4.774 4.350 0.014 0.000 0.287 231 T C -0.254 174.457 174.700 0.019 0.000 0.970 231 T CA -0.475 61.634 62.100 0.015 0.000 0.980 231 T CB 0.832 69.710 68.868 0.017 0.000 0.924 231 T HN 0.024 nan 8.240 nan 0.000 0.456 232 V N 5.781 125.700 119.914 0.008 0.000 2.444 232 V HA 0.520 4.648 4.120 0.014 0.000 0.294 232 V C -0.329 175.762 176.094 -0.005 0.000 1.022 232 V CA -0.872 61.432 62.300 0.006 0.000 0.850 232 V CB 1.460 33.282 31.823 -0.002 0.000 0.992 232 V HN 0.722 nan 8.190 nan 0.000 0.426 233 L N 3.195 124.413 121.223 -0.008 0.000 2.334 233 L HA 0.596 4.945 4.340 0.014 0.000 0.273 233 L C 0.349 177.203 176.870 -0.027 0.000 1.013 233 L CA -0.762 54.066 54.840 -0.021 0.000 0.816 233 L CB 2.163 44.203 42.059 -0.030 0.000 1.278 233 L HN 0.601 nan 8.230 nan 0.000 0.431 234 E N 0.706 120.889 120.200 -0.030 0.000 2.408 234 E HA 0.004 4.363 4.350 0.014 0.000 0.259 234 E C -0.364 176.210 176.600 -0.043 0.000 1.110 234 E CA -0.343 56.037 56.400 -0.033 0.000 0.929 234 E CB 0.472 30.154 29.700 -0.029 0.000 0.971 234 E HN 0.354 nan 8.360 nan 0.000 0.438 235 E N 2.453 122.626 120.200 -0.046 0.000 2.900 235 E HA -0.107 4.252 4.350 0.014 0.000 0.259 235 E C -0.894 175.671 176.600 -0.059 0.000 0.918 235 E CA 1.054 57.421 56.400 -0.056 0.000 0.960 235 E CB -0.059 29.610 29.700 -0.052 0.000 0.908 235 E HN 0.428 nan 8.360 nan 0.000 0.511 236 M N 1.798 121.351 119.600 -0.079 0.000 2.643 236 M HA 0.402 4.891 4.480 0.014 0.000 0.276 236 M C -1.239 174.991 176.300 -0.117 0.000 1.200 236 M CA -0.831 54.417 55.300 -0.088 0.000 0.863 236 M CB 1.471 34.017 32.600 -0.091 0.000 1.711 236 M HN 0.147 nan 8.290 nan 0.000 0.492 237 N N 1.587 120.229 118.700 -0.096 0.000 2.420 237 N HA 0.541 5.290 4.740 0.014 0.000 0.262 237 N C -1.424 173.986 175.510 -0.167 0.000 1.144 237 N CA -0.143 52.852 53.050 -0.092 0.000 0.952 237 N CB 0.744 39.204 38.487 -0.045 0.000 1.081 237 N HN 0.393 nan 8.380 nan 0.000 0.480 238 L N 3.336 124.392 121.223 -0.278 0.000 2.323 238 L HA 0.642 4.990 4.340 0.014 0.000 0.265 238 L C -1.998 174.767 176.870 -0.175 0.000 1.012 238 L CA -1.926 52.658 54.840 -0.427 0.000 0.820 238 L CB 2.037 43.488 42.059 -1.014 0.000 1.334 238 L HN 0.389 nan 8.230 nan 0.000 0.427 239 P HA 0.448 nan 4.420 nan 0.000 0.290 239 P C -0.198 177.228 177.300 0.210 0.000 1.276 239 P CA 0.180 63.324 63.100 0.074 0.000 0.808 239 P CB 1.796 33.517 31.700 0.034 0.000 0.966 240 G N 2.578 111.512 108.800 0.223 0.000 2.582 240 G HA2 -0.129 3.840 3.960 0.014 0.000 0.222 240 G HA3 -0.129 3.840 3.960 0.014 0.000 0.222 240 G C -0.846 174.209 174.900 0.257 0.000 1.311 240 G CA -0.916 44.313 45.100 0.215 0.000 0.915 240 G HN 0.698 nan 8.290 nan 0.000 0.528 241 R N -0.004 120.572 120.500 0.127 0.000 2.500 241 R HA 0.539 4.888 4.340 0.014 0.000 0.275 241 R C 0.326 176.574 176.300 -0.085 0.000 1.051 241 R CA 0.047 56.144 56.100 -0.005 0.000 1.088 241 R CB 0.838 31.082 30.300 -0.094 0.000 1.063 241 R HN 0.705 nan 8.270 nan 0.000 0.511 242 W N 1.191 122.283 121.300 -0.346 0.000 2.799 242 W HA 0.547 5.211 4.660 0.006 0.000 0.349 242 W C -1.077 175.275 176.519 -0.278 0.000 1.100 242 W CA -1.206 55.790 57.345 -0.582 0.000 1.174 242 W CB 0.629 29.505 29.460 -0.974 0.000 1.427 242 W HN 0.514 nan 8.180 nan 0.000 0.547 243 K N 0.848 121.249 120.400 0.000 0.000 2.395 243 K HA 0.689 5.018 4.320 0.014 0.000 0.247 243 K C -2.949 173.761 176.600 0.183 0.000 0.973 243 K CA -1.977 54.254 56.287 -0.092 0.000 0.828 243 K CB 2.142 34.582 32.500 -0.100 0.000 1.272 243 K HN -0.040 nan 8.250 nan 0.000 0.439 244 P HA 0.175 nan 4.420 nan 0.000 0.275 244 P C -1.470 175.911 177.300 0.134 0.000 1.227 244 P CA -0.421 62.813 63.100 0.224 0.000 0.781 244 P CB 0.774 32.550 31.700 0.128 0.000 0.906 245 K N 2.505 122.985 120.400 0.133 0.000 2.543 245 K HA 0.458 4.786 4.320 0.014 0.000 0.255 245 K C -1.264 175.393 176.600 0.095 0.000 0.934 245 K CA -0.586 55.759 56.287 0.095 0.000 0.810 245 K CB 1.388 33.940 32.500 0.087 0.000 1.315 245 K HN 0.375 nan 8.250 nan 0.000 0.433 246 M N 5.631 125.290 119.600 0.097 0.000 2.336 246 M HA 0.481 4.969 4.480 0.014 0.000 0.342 246 M C -0.229 176.172 176.300 0.168 0.000 1.128 246 M CA -0.795 54.584 55.300 0.132 0.000 1.016 246 M CB 1.091 33.764 32.600 0.120 0.000 1.665 246 M HN 0.582 nan 8.290 nan 0.000 0.445 247 I N -0.684 119.996 120.570 0.182 0.000 2.828 247 I HA 0.928 5.107 4.170 0.014 0.000 0.302 247 I C -0.089 176.053 176.117 0.041 0.000 1.101 247 I CA -0.965 60.411 61.300 0.126 0.000 1.031 247 I CB 2.234 40.262 38.000 0.046 0.000 1.231 247 I HN 0.629 nan 8.210 nan 0.000 0.427 248 G N 1.558 110.255 108.800 -0.172 0.000 2.400 248 G HA2 0.759 4.728 3.960 0.014 0.000 0.333 248 G HA3 0.759 4.728 3.960 0.014 0.000 0.333 248 G C -0.594 174.052 174.900 -0.424 0.000 1.143 248 G CA -0.570 44.039 45.100 -0.818 0.000 0.914 248 G HN 1.092 nan 8.290 nan 0.000 0.480 249 G N -0.308 108.239 108.800 -0.423 0.000 2.975 249 G HA2 0.426 4.394 3.960 0.014 0.000 0.291 249 G HA3 0.426 4.394 3.960 0.014 0.000 0.291 249 G C 0.501 175.275 174.900 -0.211 0.000 1.334 249 G CA -0.452 44.511 45.100 -0.229 0.000 0.843 249 G HN 0.581 nan 8.290 nan 0.000 0.548 250 I N 0.387 120.878 120.570 -0.132 0.000 2.315 250 I HA 0.075 4.254 4.170 0.014 0.000 0.248 250 I C 2.457 178.517 176.117 -0.095 0.000 1.117 250 I CA 2.289 63.529 61.300 -0.100 0.000 1.404 250 I CB -0.036 37.922 38.000 -0.069 0.000 1.071 250 I HN 0.500 nan 8.210 nan 0.000 0.419 251 G N -0.747 107.996 108.800 -0.095 0.000 2.551 251 G HA2 0.454 4.422 3.960 0.014 0.000 0.216 251 G HA3 0.454 4.422 3.960 0.014 0.000 0.216 251 G C 0.741 175.599 174.900 -0.070 0.000 1.137 251 G CA 0.547 45.607 45.100 -0.066 0.000 0.798 251 G HN 0.753 nan 8.290 nan 0.000 0.536 252 G N -1.245 107.467 108.800 -0.148 0.000 2.332 252 G HA2 0.272 4.241 3.960 0.014 0.000 0.265 252 G HA3 0.272 4.241 3.960 0.014 0.000 0.265 252 G C -1.328 173.364 174.900 -0.347 0.000 1.329 252 G CA -1.111 43.904 45.100 -0.141 0.000 0.949 252 G HN 0.102 nan 8.290 nan 0.000 0.476 253 F N 1.181 121.132 119.950 0.002 0.000 2.397 253 F HA 0.784 5.317 4.527 0.011 0.000 0.331 253 F C 1.119 176.921 175.800 0.004 0.000 1.090 253 F CA -0.376 57.626 58.000 0.004 0.000 1.065 253 F CB 1.673 40.676 39.000 0.006 0.000 1.184 253 F HN 0.599 nan 8.300 nan 0.000 0.499 254 I N -0.774 119.883 120.570 0.145 0.000 3.074 254 I HA 0.605 4.783 4.170 0.014 0.000 0.310 254 I C -1.318 174.855 176.117 0.093 0.000 1.153 254 I CA -1.207 60.144 61.300 0.086 0.000 0.993 254 I CB 2.343 40.361 38.000 0.031 0.000 1.237 254 I HN 0.255 nan 8.210 nan 0.000 0.443 255 K N 3.237 123.676 120.400 0.065 0.000 2.138 255 K HA 0.687 5.016 4.320 0.014 0.000 0.263 255 K C -0.622 175.995 176.600 0.029 0.000 0.965 255 K CA -0.479 55.846 56.287 0.063 0.000 0.868 255 K CB 2.426 34.964 32.500 0.063 0.000 1.083 255 K HN 0.663 nan 8.250 nan 0.000 0.443 256 V N -0.596 119.336 119.914 0.031 0.000 3.130 256 V HA 0.615 4.744 4.120 0.014 0.000 0.310 256 V C -0.513 175.565 176.094 -0.026 0.000 1.158 256 V CA -1.349 60.942 62.300 -0.014 0.000 1.029 256 V CB 2.093 33.924 31.823 0.014 0.000 1.057 256 V HN 0.635 nan 8.190 nan 0.000 0.436 257 R N 1.534 121.952 120.500 -0.138 0.000 2.312 257 R HA 0.538 4.887 4.340 0.014 0.000 0.311 257 R C -0.696 175.614 176.300 0.018 0.000 1.004 257 R CA -0.461 55.514 56.100 -0.207 0.000 0.902 257 R CB 1.784 31.551 30.300 -0.889 0.000 1.073 257 R HN 0.904 nan 8.270 nan 0.000 0.457 258 Q N 3.213 123.073 119.800 0.099 0.000 2.307 258 Q HA 0.263 4.612 4.340 0.014 0.000 0.262 258 Q C -1.548 174.440 176.000 -0.020 0.000 0.961 258 Q CA -0.597 55.257 55.803 0.085 0.000 0.882 258 Q CB 0.923 29.717 28.738 0.093 0.000 1.264 258 Q HN 0.515 nan 8.270 nan 0.000 0.446 259 Y N 2.018 122.392 120.300 0.122 0.000 2.364 259 Y HA 0.368 4.925 4.550 0.011 0.000 0.340 259 Y C -0.449 175.493 175.900 0.071 0.000 0.975 259 Y CA -0.945 57.221 58.100 0.109 0.000 1.089 259 Y CB 1.622 40.136 38.460 0.088 0.000 1.192 259 Y HN 0.585 nan 8.280 nan 0.000 0.454 260 D N 1.761 122.279 120.400 0.197 0.000 2.217 260 D HA 0.228 4.876 4.640 0.014 0.000 0.248 260 D C -0.335 176.034 176.300 0.115 0.000 1.008 260 D CA -0.622 53.454 54.000 0.126 0.000 0.914 260 D CB 1.612 42.459 40.800 0.079 0.000 1.182 260 D HN 0.633 nan 8.370 nan 0.000 0.451 261 Q N -0.022 119.827 119.800 0.082 0.000 2.470 261 Q HA -0.148 4.201 4.340 0.014 0.000 0.294 261 Q C -1.024 175.011 176.000 0.058 0.000 1.356 261 Q CA 0.243 56.083 55.803 0.061 0.000 0.805 261 Q CB -0.681 28.090 28.738 0.054 0.000 1.157 261 Q HN 0.360 nan 8.270 nan 0.000 0.431 262 I N 1.536 122.141 120.570 0.057 0.000 2.342 262 I HA 0.226 4.405 4.170 0.014 0.000 0.291 262 I C 0.395 176.525 176.117 0.023 0.000 1.010 262 I CA -0.596 60.724 61.300 0.033 0.000 1.308 262 I CB 0.930 38.942 38.000 0.020 0.000 1.400 262 I HN 0.298 nan 8.210 nan 0.000 0.488 263 L N 8.379 129.610 121.223 0.014 0.000 2.305 263 L HA 0.518 4.867 4.340 0.014 0.000 0.281 263 L C -0.569 176.305 176.870 0.007 0.000 1.085 263 L CA 0.443 55.291 54.840 0.013 0.000 0.813 263 L CB 0.398 42.463 42.059 0.010 0.000 1.157 263 L HN 0.382 nan 8.230 nan 0.000 0.436 264 I N 4.287 124.865 120.570 0.013 0.000 2.647 264 I HA 0.375 4.554 4.170 0.014 0.000 0.295 264 I C -0.785 175.346 176.117 0.022 0.000 1.078 264 I CA -0.677 60.630 61.300 0.011 0.000 1.048 264 I CB 2.262 40.268 38.000 0.010 0.000 1.239 264 I HN 0.625 nan 8.210 nan 0.000 0.421 265 E N 6.051 126.264 120.200 0.021 0.000 2.145 265 E HA 0.540 4.899 4.350 0.014 0.000 0.270 265 E C -1.388 175.239 176.600 0.046 0.000 0.906 265 E CA -0.607 55.813 56.400 0.034 0.000 0.761 265 E CB 1.487 31.198 29.700 0.019 0.000 1.116 265 E HN 0.404 nan 8.360 nan 0.000 0.408 266 I N 4.241 124.858 120.570 0.079 0.000 2.354 266 I HA 0.188 4.367 4.170 0.014 0.000 0.286 266 I C -0.145 176.059 176.117 0.146 0.000 1.007 266 I CA -0.626 60.719 61.300 0.076 0.000 1.167 266 I CB 1.221 39.249 38.000 0.046 0.000 1.320 266 I HN 0.712 nan 8.210 nan 0.000 0.458 267 C N 5.533 124.900 119.300 0.112 0.000 4.167 267 C HA -0.149 4.320 4.460 0.014 0.000 0.302 267 C C 1.672 176.769 174.990 0.178 0.000 1.384 267 C CA 0.605 59.712 59.018 0.149 0.000 2.041 267 C CB -2.560 25.283 27.740 0.171 0.000 1.303 267 C HN 1.329 nan 8.230 nan 0.000 0.718 268 G N -0.584 108.258 108.800 0.070 0.000 2.175 268 G HA2 -0.276 3.692 3.960 0.014 0.000 0.265 268 G HA3 -0.276 3.692 3.960 0.014 0.000 0.265 268 G C -0.052 174.771 174.900 -0.127 0.000 0.979 268 G CA 0.720 45.801 45.100 -0.031 0.000 0.663 268 G HN 0.923 nan 8.290 nan 0.000 0.533 269 H N 0.781 119.853 119.070 0.003 0.000 2.604 269 H HA 0.292 4.857 4.556 0.014 0.000 0.306 269 H C 0.406 175.736 175.328 0.003 0.000 1.075 269 H CA -0.274 55.776 56.048 0.004 0.000 1.357 269 H CB 0.884 30.648 29.762 0.005 0.000 1.426 269 H HN 0.202 nan 8.280 nan 0.000 0.470 270 K N 2.055 122.491 120.400 0.061 0.000 2.276 270 K HA 0.494 4.822 4.320 0.014 0.000 0.283 270 K C -0.409 176.226 176.600 0.059 0.000 1.044 270 K CA -0.386 55.928 56.287 0.046 0.000 0.944 270 K CB 1.171 33.681 32.500 0.016 0.000 1.012 270 K HN 0.590 nan 8.250 nan 0.000 0.472 271 A N 3.670 126.518 122.820 0.047 0.000 2.435 271 A HA 0.711 5.039 4.320 0.014 0.000 0.304 271 A C -0.968 176.635 177.584 0.031 0.000 1.064 271 A CA -0.808 51.253 52.037 0.040 0.000 0.727 271 A CB 0.852 19.875 19.000 0.039 0.000 1.284 271 A HN 0.688 nan 8.150 nan 0.000 0.415 272 I N 1.635 122.223 120.570 0.029 0.000 2.497 272 I HA 0.625 4.804 4.170 0.014 0.000 0.284 272 I C 0.467 176.603 176.117 0.032 0.000 1.060 272 I CA 0.182 61.499 61.300 0.029 0.000 1.071 272 I CB 2.078 40.094 38.000 0.027 0.000 1.216 272 I HN 0.956 nan 8.210 nan 0.000 0.442 273 G N 2.968 111.790 108.800 0.037 0.000 2.570 273 G HA2 0.377 4.346 3.960 0.014 0.000 0.310 273 G HA3 0.377 4.346 3.960 0.014 0.000 0.310 273 G C -1.191 173.743 174.900 0.056 0.000 1.266 273 G CA -0.478 44.647 45.100 0.042 0.000 0.825 273 G HN 0.230 nan 8.290 nan 0.000 0.483 274 T N 0.386 114.975 114.554 0.059 0.000 2.870 274 T HA 0.495 4.854 4.350 0.014 0.000 0.300 274 T C -0.259 174.489 174.700 0.079 0.000 0.989 274 T CA 0.161 62.307 62.100 0.078 0.000 1.139 274 T CB 1.142 70.051 68.868 0.067 0.000 0.920 274 T HN 0.503 nan 8.240 nan 0.000 0.537 275 V N 4.982 124.963 119.914 0.111 0.000 2.638 275 V HA 0.475 4.604 4.120 0.014 0.000 0.306 275 V C -0.311 175.873 176.094 0.149 0.000 1.052 275 V CA -0.906 61.452 62.300 0.096 0.000 0.885 275 V CB 1.891 33.751 31.823 0.062 0.000 0.999 275 V HN 0.709 nan 8.190 nan 0.000 0.424 276 L N 4.472 125.757 121.223 0.103 0.000 2.331 276 L HA 0.766 5.115 4.340 0.014 0.000 0.275 276 L C -0.845 176.070 176.870 0.075 0.000 1.022 276 L CA -0.896 54.006 54.840 0.104 0.000 0.812 276 L CB 2.052 44.149 42.059 0.064 0.000 1.257 276 L HN 0.325 nan 8.230 nan 0.000 0.435 277 V N 1.322 121.279 119.914 0.072 0.000 2.577 277 V HA 0.920 5.049 4.120 0.014 0.000 0.303 277 V C 0.136 176.211 176.094 -0.032 0.000 1.042 277 V CA -0.236 62.074 62.300 0.016 0.000 0.872 277 V CB 1.680 33.530 31.823 0.045 0.000 0.998 277 V HN 1.015 nan 8.190 nan 0.000 0.423 278 G N 5.174 113.952 108.800 -0.037 0.000 2.430 278 G HA2 0.534 4.503 3.960 0.014 0.000 0.300 278 G HA3 0.534 4.503 3.960 0.014 0.000 0.300 278 G C -3.404 171.475 174.900 -0.034 0.000 1.330 278 G CA -0.802 44.271 45.100 -0.044 0.000 0.813 278 G HN 0.409 nan 8.290 nan 0.000 0.487 279 P HA 0.308 nan 4.420 nan 0.000 0.267 279 P C -0.358 176.928 177.300 -0.023 0.000 1.328 279 P CA 0.374 63.459 63.100 -0.025 0.000 0.990 279 P CB 0.787 32.474 31.700 -0.020 0.000 1.168 280 T N 3.311 117.851 114.554 -0.023 0.000 2.863 280 T HA 0.448 4.806 4.350 0.014 0.000 0.285 280 T C -1.651 173.036 174.700 -0.022 0.000 1.009 280 T CA -2.429 59.657 62.100 -0.023 0.000 0.989 280 T CB 0.985 69.840 68.868 -0.022 0.000 1.004 280 T HN -0.027 nan 8.240 nan 0.000 0.455 281 P HA 0.007 nan 4.420 nan 0.000 0.216 281 P C -0.048 177.241 177.300 -0.018 0.000 1.150 281 P CA 0.867 63.955 63.100 -0.020 0.000 0.843 281 P CB 0.032 31.719 31.700 -0.022 0.000 0.787 282 V N -6.206 113.697 119.914 -0.019 0.000 3.242 282 V HA 0.440 4.569 4.120 0.014 0.000 0.298 282 V C -1.142 174.941 176.094 -0.018 0.000 1.352 282 V CA -1.469 60.820 62.300 -0.017 0.000 1.052 282 V CB 1.679 33.492 31.823 -0.016 0.000 1.101 282 V HN -0.239 nan 8.190 nan 0.000 0.446 283 N N 1.638 120.327 118.700 -0.017 0.000 2.454 283 N HA 0.480 5.228 4.740 0.014 0.000 0.260 283 N C -0.803 174.698 175.510 -0.014 0.000 1.218 283 N CA 0.443 53.483 53.050 -0.016 0.000 0.904 283 N CB 1.030 39.508 38.487 -0.016 0.000 1.065 283 N HN 0.722 nan 8.380 nan 0.000 0.462 284 I N 2.778 123.340 120.570 -0.013 0.000 2.498 284 I HA 0.294 4.472 4.170 0.014 0.000 0.290 284 I C -0.321 175.791 176.117 -0.009 0.000 1.032 284 I CA -0.685 60.606 61.300 -0.013 0.000 1.073 284 I CB 2.001 39.991 38.000 -0.017 0.000 1.251 284 I HN 0.189 nan 8.210 nan 0.000 0.426 285 I N 5.430 125.994 120.570 -0.009 0.000 2.307 285 I HA 0.338 4.517 4.170 0.014 0.000 0.289 285 I C 0.810 176.922 176.117 -0.008 0.000 1.021 285 I CA 0.041 61.337 61.300 -0.006 0.000 1.224 285 I CB 0.713 38.709 38.000 -0.007 0.000 1.376 285 I HN 0.605 nan 8.210 nan 0.000 0.470 286 G N 5.620 114.418 108.800 -0.003 0.000 2.557 286 G HA2 0.321 4.289 3.960 0.014 0.000 0.292 286 G HA3 0.321 4.289 3.960 0.014 0.000 0.292 286 G C 0.876 175.775 174.900 -0.002 0.000 1.237 286 G CA -0.528 44.570 45.100 -0.004 0.000 0.978 286 G HN 0.592 nan 8.290 nan 0.000 0.498 287 R N 0.148 120.648 120.500 -0.001 0.000 2.200 287 R HA -0.133 4.216 4.340 0.014 0.000 0.234 287 R C 2.301 178.604 176.300 0.005 0.000 1.127 287 R CA 1.289 57.389 56.100 0.000 0.000 0.989 287 R CB -0.110 30.191 30.300 0.002 0.000 0.869 287 R HN 0.708 nan 8.270 nan 0.000 0.459 288 N N 1.136 119.842 118.700 0.009 0.000 2.223 288 N HA -0.180 4.568 4.740 0.014 0.000 0.185 288 N C 1.551 177.069 175.510 0.014 0.000 1.016 288 N CA 1.393 54.451 53.050 0.014 0.000 0.863 288 N CB -0.242 38.257 38.487 0.021 0.000 0.983 288 N HN 0.288 nan 8.380 nan 0.000 0.429 289 L N -0.149 121.080 121.223 0.011 0.000 2.408 289 L HA 0.206 4.554 4.340 0.014 0.000 0.215 289 L C 2.457 179.328 176.870 0.001 0.000 1.081 289 L CA 0.074 54.920 54.840 0.010 0.000 0.840 289 L CB -0.187 41.879 42.059 0.013 0.000 1.002 289 L HN 0.019 nan 8.230 nan 0.000 0.468 290 L N 0.269 121.489 121.223 -0.006 0.000 2.083 290 L HA -0.187 4.161 4.340 0.014 0.000 0.209 290 L C 2.778 179.638 176.870 -0.017 0.000 1.083 290 L CA 2.013 56.842 54.840 -0.018 0.000 0.752 290 L CB -0.795 41.254 42.059 -0.017 0.000 0.899 290 L HN 0.433 nan 8.230 nan 0.000 0.433 291 T N -3.988 110.562 114.554 -0.006 0.000 2.951 291 T HA -0.174 4.185 4.350 0.014 0.000 0.268 291 T C 1.752 176.452 174.700 0.001 0.000 1.073 291 T CA 0.696 62.794 62.100 -0.002 0.000 1.134 291 T CB -0.150 68.720 68.868 0.003 0.000 0.884 291 T HN 0.345 nan 8.240 nan 0.000 0.479 292 Q N 0.790 120.594 119.800 0.006 0.000 2.172 292 Q HA 0.093 4.442 4.340 0.014 0.000 0.200 292 Q C 2.225 178.237 176.000 0.020 0.000 0.964 292 Q CA 1.283 57.095 55.803 0.016 0.000 0.855 292 Q CB -0.286 28.465 28.738 0.022 0.000 0.918 292 Q HN 0.857 nan 8.270 nan 0.000 0.444 293 I N -4.543 116.026 120.570 -0.002 0.000 3.883 293 I HA 0.388 4.566 4.170 0.014 0.000 0.326 293 I C 0.843 176.920 176.117 -0.067 0.000 1.283 293 I CA 0.457 61.741 61.300 -0.027 0.000 1.161 293 I CB 0.359 38.298 38.000 -0.100 0.000 1.012 293 I HN 0.083 nan 8.210 nan 0.000 0.421 294 G N 1.357 110.135 108.800 -0.036 0.000 2.149 294 G HA2 -0.293 3.675 3.960 0.014 0.000 0.235 294 G HA3 -0.293 3.675 3.960 0.014 0.000 0.235 294 G C 0.213 175.086 174.900 -0.046 0.000 1.018 294 G CA 0.014 45.096 45.100 -0.030 0.000 0.728 294 G HN 0.611 nan 8.290 nan 0.000 0.508 295 C N 1.933 121.201 119.300 -0.053 0.000 2.637 295 C HA 0.783 5.252 4.460 0.014 0.000 0.418 295 C C 1.194 176.171 174.990 -0.022 0.000 1.319 295 C CA 0.853 59.842 59.018 -0.047 0.000 1.949 295 C CB -0.349 27.361 27.740 -0.050 0.000 2.639 295 C HN 1.199 nan 8.230 nan 0.000 0.594 296 T N 4.772 119.318 114.554 -0.014 0.000 2.906 296 T HA 0.589 4.948 4.350 0.014 0.000 0.295 296 T C -0.955 173.756 174.700 0.018 0.000 1.061 296 T CA -0.877 61.225 62.100 0.004 0.000 1.000 296 T CB 1.302 70.172 68.868 0.003 0.000 1.103 296 T HN 0.526 nan 8.240 nan 0.000 0.486 297 L N 2.441 123.689 121.223 0.042 0.000 2.289 297 L HA 0.628 4.977 4.340 0.014 0.000 0.285 297 L C -0.740 176.210 176.870 0.134 0.000 1.049 297 L CA -0.236 54.653 54.840 0.082 0.000 0.804 297 L CB 0.654 42.769 42.059 0.094 0.000 1.195 297 L HN 0.853 nan 8.230 nan 0.000 0.428 298 N N 4.593 123.388 118.700 0.158 0.000 2.238 298 N HA 0.823 5.571 4.740 0.014 0.000 0.302 298 N C -1.244 174.440 175.510 0.289 0.000 1.072 298 N CA -0.410 52.722 53.050 0.136 0.000 0.792 298 N CB 1.853 40.369 38.487 0.049 0.000 1.425 298 N HN 0.452 nan 8.380 nan 0.000 0.478 299 F N 0.000 119.940 119.950 -0.016 0.000 2.286 299 F HA 0.000 4.536 4.527 0.014 0.000 0.279 299 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 299 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 299 F HN 0.000 nan 8.300 nan 0.000 0.574