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 1u41_1_C DATA FIRST_RESID 248 DATA SEQUENCE LKIVRMDRTA GCVTGGEEIY LLCDKVQKDD IQIRFYEXXX XXXVWEGFGD DATA SEQUENCE FSPTDVHRQF GIVFKTPKYK DVNITKPASV FVQLRRKSDL ETSEPKPFLY DATA SEQUENCE YPE 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 248 L HA 0.000 nan 4.340 nan 0.000 0.249 248 L C 0.000 176.867 176.870 -0.005 0.000 1.165 248 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 248 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 249 K N 3.684 124.086 120.400 0.003 0.000 2.589 249 K HA 0.549 4.869 4.320 0.000 0.000 0.253 249 K C -1.597 175.014 176.600 0.018 0.000 0.974 249 K CA -0.486 55.808 56.287 0.010 0.000 0.835 249 K CB 1.703 34.216 32.500 0.023 0.000 1.272 249 K HN 0.522 nan 8.250 nan 0.000 0.444 250 I N 5.451 126.027 120.570 0.010 0.000 2.337 250 I HA 0.054 4.225 4.170 0.000 0.000 0.291 250 I C 1.184 177.322 176.117 0.035 0.000 1.046 250 I CA -0.459 60.854 61.300 0.022 0.000 1.324 250 I CB 1.376 39.382 38.000 0.009 0.000 1.409 250 I HN 0.483 nan 8.210 nan 0.000 0.494 251 V N 6.395 126.339 119.914 0.050 0.000 2.379 251 V HA 0.027 4.148 4.120 0.000 0.000 0.243 251 V C 0.821 176.945 176.094 0.050 0.000 1.035 251 V CA 1.225 63.554 62.300 0.048 0.000 1.035 251 V CB -0.541 31.315 31.823 0.054 0.000 0.673 251 V HN 0.884 nan 8.190 nan 0.000 0.457 252 R N -0.918 119.620 120.500 0.064 0.000 2.712 252 R HA 0.635 4.975 4.340 0.000 0.000 0.272 252 R C -1.768 174.592 176.300 0.101 0.000 1.032 252 R CA -0.772 55.370 56.100 0.071 0.000 0.874 252 R CB 1.540 31.874 30.300 0.057 0.000 1.256 252 R HN 0.111 nan 8.270 nan 0.000 0.468 253 M N 1.658 121.325 119.600 0.110 0.000 2.326 253 M HA 0.199 4.679 4.480 0.000 0.000 0.292 253 M C -0.169 176.201 176.300 0.116 0.000 1.081 253 M CA -0.819 54.572 55.300 0.151 0.000 0.919 253 M CB 2.370 35.091 32.600 0.202 0.000 1.634 253 M HN 0.849 nan 8.290 nan 0.000 0.451 254 D N 1.221 121.689 120.400 0.113 0.000 2.221 254 D HA -0.099 4.541 4.640 0.000 0.000 0.204 254 D C 0.083 176.411 176.300 0.047 0.000 0.982 254 D CA 1.461 55.493 54.000 0.053 0.000 0.857 254 D CB 0.284 41.085 40.800 0.002 0.000 0.934 254 D HN 0.291 nan 8.370 nan 0.000 0.475 255 R N -0.821 119.731 120.500 0.086 0.000 2.621 255 R HA 0.379 4.719 4.340 0.000 0.000 0.284 255 R C -0.243 176.132 176.300 0.124 0.000 0.998 255 R CA -0.128 56.017 56.100 0.075 0.000 0.895 255 R CB 1.727 32.074 30.300 0.078 0.000 1.195 255 R HN 0.177 nan 8.270 nan 0.000 0.450 256 T N -1.851 112.704 114.554 0.002 0.000 3.296 256 T HA 0.651 5.001 4.350 0.000 0.000 0.285 256 T C -0.026 174.269 174.700 -0.675 0.000 1.014 256 T CA -0.324 61.732 62.100 -0.072 0.000 0.920 256 T CB 0.318 69.174 68.868 -0.020 0.000 1.143 256 T HN 0.613 nan 8.240 nan 0.000 0.522 257 A N -0.579 121.765 122.820 -0.794 0.000 2.599 257 A HA 0.920 5.241 4.320 0.000 0.000 0.294 257 A C -0.270 176.998 177.584 -0.526 0.000 1.055 257 A CA -0.378 51.021 52.037 -1.063 0.000 0.683 257 A CB 1.098 19.873 19.000 -0.376 0.000 1.278 257 A HN 0.973 nan 8.150 nan 0.000 0.412 258 G N -1.077 107.322 108.800 -0.668 0.000 2.606 258 G HA2 0.535 4.496 3.960 0.000 0.000 0.300 258 G HA3 0.535 4.496 3.960 0.000 0.000 0.300 258 G C -0.824 173.376 174.900 -1.167 0.000 1.360 258 G CA 0.103 44.852 45.100 -0.584 0.000 0.783 258 G HN 1.616 nan 8.290 nan 0.000 0.484 259 C N 0.941 119.836 119.300 -0.677 0.000 2.637 259 C HA 0.357 4.817 4.460 0.000 0.000 0.418 259 C C 2.527 177.537 174.990 0.034 0.000 1.319 259 C CA 0.138 58.943 59.018 -0.355 0.000 1.949 259 C CB -0.096 27.636 27.740 -0.013 0.000 2.639 259 C HN 1.116 nan 8.230 nan 0.000 0.594 260 V N 3.829 123.782 119.914 0.065 0.000 2.660 260 V HA -0.169 3.951 4.120 0.000 0.000 0.257 260 V C 1.965 178.065 176.094 0.009 0.000 1.088 260 V CA 2.618 64.933 62.300 0.025 0.000 1.106 260 V CB -1.942 29.867 31.823 -0.023 0.000 0.686 260 V HN 1.035 nan 8.190 nan 0.000 0.481 261 T N -2.246 112.335 114.554 0.045 0.000 2.915 261 T HA 0.330 4.680 4.350 0.000 0.000 0.269 261 T C 1.427 176.164 174.700 0.063 0.000 1.071 261 T CA 1.124 63.248 62.100 0.040 0.000 1.132 261 T CB -0.783 68.113 68.868 0.046 0.000 0.878 261 T HN 1.915 nan 8.240 nan 0.000 0.479 262 G N 0.383 109.249 108.800 0.110 0.000 2.693 262 G HA2 0.294 4.254 3.960 0.000 0.000 0.226 262 G HA3 0.294 4.254 3.960 0.000 0.000 0.226 262 G C 0.742 175.689 174.900 0.079 0.000 1.354 262 G CA 0.146 45.317 45.100 0.118 0.000 0.873 262 G HN 1.679 nan 8.290 nan 0.000 0.562 263 G N -1.362 107.480 108.800 0.071 0.000 2.162 263 G HA2 -0.181 3.780 3.960 0.000 0.000 0.260 263 G HA3 -0.181 3.780 3.960 0.000 0.000 0.260 263 G C 0.216 175.144 174.900 0.047 0.000 0.976 263 G CA 1.560 46.696 45.100 0.060 0.000 0.655 263 G HN 1.269 nan 8.290 nan 0.000 0.533 264 E N 0.599 120.823 120.200 0.039 0.000 2.227 264 E HA 0.402 4.752 4.350 0.000 0.000 0.282 264 E C 0.183 176.762 176.600 -0.035 0.000 1.015 264 E CA -0.514 55.899 56.400 0.023 0.000 0.823 264 E CB 1.238 30.963 29.700 0.042 0.000 1.081 264 E HN 0.449 nan 8.360 nan 0.000 0.396 265 E N 3.491 123.674 120.200 -0.027 0.000 2.344 265 E HA 0.141 4.491 4.350 0.000 0.000 0.270 265 E C -0.793 175.741 176.600 -0.110 0.000 1.021 265 E CA 0.043 56.400 56.400 -0.072 0.000 0.887 265 E CB 0.545 30.266 29.700 0.034 0.000 0.997 265 E HN 0.385 nan 8.360 nan 0.000 0.429 266 I N 4.139 124.503 120.570 -0.344 0.000 2.608 266 I HA 0.214 4.384 4.170 0.000 0.000 0.295 266 I C -1.205 174.866 176.117 -0.077 0.000 1.049 266 I CA -1.045 60.087 61.300 -0.280 0.000 1.063 266 I CB 1.373 39.043 38.000 -0.550 0.000 1.248 266 I HN 0.508 nan 8.210 nan 0.000 0.424 267 Y N 5.601 125.852 120.300 -0.083 0.000 2.335 267 Y HA 0.522 5.072 4.550 0.000 0.000 0.339 267 Y C -0.268 175.689 175.900 0.095 0.000 0.987 267 Y CA -0.666 57.440 58.100 0.011 0.000 1.140 267 Y CB 1.471 39.929 38.460 -0.004 0.000 1.173 267 Y HN 0.335 nan 8.280 nan 0.000 0.486 268 L N 5.249 126.619 121.223 0.245 0.000 2.333 268 L HA 0.634 4.975 4.340 0.000 0.000 0.280 268 L C -1.576 175.376 176.870 0.137 0.000 1.004 268 L CA -0.559 54.413 54.840 0.220 0.000 0.820 268 L CB 0.916 43.127 42.059 0.252 0.000 1.247 268 L HN 0.537 nan 8.230 nan 0.000 0.416 269 L N 5.496 126.795 121.223 0.127 0.000 2.307 269 L HA 0.617 4.957 4.340 0.000 0.000 0.284 269 L C -0.443 176.489 176.870 0.104 0.000 1.023 269 L CA -0.668 54.243 54.840 0.120 0.000 0.810 269 L CB 1.453 43.579 42.059 0.112 0.000 1.231 269 L HN 0.784 nan 8.230 nan 0.000 0.423 270 C N -0.923 118.452 119.300 0.126 0.000 3.154 270 C HA 0.627 5.087 4.460 0.000 0.000 0.312 270 C C -0.228 174.877 174.990 0.191 0.000 1.349 270 C CA -1.076 58.006 59.018 0.107 0.000 1.518 270 C CB 1.780 29.546 27.740 0.045 0.000 1.934 270 C HN 0.648 nan 8.230 nan 0.000 0.462 271 D N 0.363 120.854 120.400 0.152 0.000 2.414 271 D HA 0.253 4.893 4.640 0.000 0.000 0.251 271 D C -0.184 176.161 176.300 0.076 0.000 1.252 271 D CA 0.002 54.134 54.000 0.220 0.000 0.999 271 D CB 0.428 41.310 40.800 0.137 0.000 1.093 271 D HN 0.691 nan 8.370 nan 0.000 0.515 272 K N 0.609 121.003 120.400 -0.010 0.000 2.437 272 K HA 0.134 4.454 4.320 0.000 0.000 0.277 272 K C -0.818 175.649 176.600 -0.222 0.000 1.073 272 K CA 0.069 56.139 56.287 -0.363 0.000 1.105 272 K CB -0.421 31.944 32.500 -0.225 0.000 0.881 272 K HN 0.253 nan 8.250 nan 0.000 0.475 273 V N 1.617 121.374 119.914 -0.262 0.000 3.001 273 V HA 0.584 4.704 4.120 0.000 0.000 0.314 273 V C -1.020 174.988 176.094 -0.142 0.000 1.099 273 V CA -1.138 61.076 62.300 -0.145 0.000 0.989 273 V CB 1.780 33.547 31.823 -0.093 0.000 1.040 273 V HN 0.747 nan 8.190 nan 0.000 0.434 274 Q N 2.399 122.151 119.800 -0.080 0.000 2.271 274 Q HA 0.435 4.775 4.340 0.000 0.000 0.258 274 Q C 1.034 177.026 176.000 -0.014 0.000 0.936 274 Q CA 0.046 55.814 55.803 -0.058 0.000 0.909 274 Q CB 1.939 30.650 28.738 -0.046 0.000 1.253 274 Q HN 0.899 nan 8.270 nan 0.000 0.440 275 K N 2.927 123.324 120.400 -0.004 0.000 2.103 275 K HA -0.187 4.133 4.320 0.000 0.000 0.207 275 K C -0.075 176.569 176.600 0.073 0.000 1.048 275 K CA 1.875 58.193 56.287 0.052 0.000 0.930 275 K CB 0.046 32.570 32.500 0.040 0.000 0.716 275 K HN 0.636 nan 8.250 nan 0.000 0.444 276 D N 0.381 120.796 120.400 0.025 0.000 2.348 276 D HA -0.055 4.586 4.640 0.000 0.000 0.211 276 D C 0.954 177.251 176.300 -0.005 0.000 0.998 276 D CA 0.669 54.671 54.000 0.004 0.000 0.873 276 D CB 0.221 41.013 40.800 -0.013 0.000 0.925 276 D HN 0.302 nan 8.370 nan 0.000 0.524 277 D N 0.034 120.439 120.400 0.007 0.000 2.324 277 D HA 0.008 4.649 4.640 0.000 0.000 0.212 277 D C 0.554 176.869 176.300 0.024 0.000 0.984 277 D CA -0.228 53.772 54.000 -0.000 0.000 0.885 277 D CB 0.572 41.367 40.800 -0.009 0.000 0.996 277 D HN 0.006 nan 8.370 nan 0.000 0.505 278 I N 1.307 121.918 120.570 0.069 0.000 2.638 278 I HA 0.209 4.379 4.170 0.000 0.000 0.286 278 I C -0.234 176.021 176.117 0.230 0.000 1.088 278 I CA 0.104 61.474 61.300 0.116 0.000 1.397 278 I CB 0.737 38.797 38.000 0.101 0.000 1.414 278 I HN 0.081 nan 8.210 nan 0.000 0.566 279 Q N 6.110 126.043 119.800 0.222 0.000 2.511 279 Q HA 0.633 4.973 4.340 0.000 0.000 0.289 279 Q C -1.655 174.491 176.000 0.244 0.000 1.021 279 Q CA -0.901 55.094 55.803 0.321 0.000 0.785 279 Q CB 1.871 30.726 28.738 0.195 0.000 1.472 279 Q HN 0.528 nan 8.270 nan 0.000 0.411 280 I N 1.351 122.088 120.570 0.279 0.000 2.382 280 I HA 0.449 4.619 4.170 0.000 0.000 0.285 280 I C -0.626 175.516 176.117 0.041 0.000 1.007 280 I CA -0.587 60.723 61.300 0.018 0.000 1.142 280 I CB 1.692 39.537 38.000 -0.258 0.000 1.289 280 I HN 0.515 nan 8.210 nan 0.000 0.453 281 R N 6.099 126.536 120.500 -0.105 0.000 2.295 281 R HA 0.516 4.856 4.340 0.000 0.000 0.324 281 R C -1.495 174.723 176.300 -0.136 0.000 0.968 281 R CA -0.538 55.391 56.100 -0.285 0.000 0.837 281 R CB 0.996 31.091 30.300 -0.342 0.000 1.133 281 R HN 0.288 nan 8.270 nan 0.000 0.450 282 F N 5.443 125.241 119.950 -0.253 0.000 2.404 282 F HA 0.377 4.904 4.527 0.000 0.000 0.339 282 F C -0.060 175.692 175.800 -0.079 0.000 1.105 282 F CA -0.075 57.889 58.000 -0.060 0.000 1.087 282 F CB 0.975 40.007 39.000 0.053 0.000 1.143 282 F HN 0.474 nan 8.300 nan 0.000 0.491 283 Y N -0.044 120.357 120.300 0.168 0.000 2.779 283 Y HA 0.603 5.153 4.550 0.000 0.000 0.340 283 Y C -1.455 174.657 175.900 0.353 0.000 1.252 283 Y CA -1.766 56.422 58.100 0.146 0.000 1.072 283 Y CB 0.900 39.347 38.460 -0.022 0.000 1.343 283 Y HN 0.590 nan 8.280 nan 0.000 0.450 292 W N 4.577 125.906 121.300 0.048 0.000 2.148 292 W HA 0.531 5.191 4.660 0.000 0.000 0.347 292 W C 0.342 176.921 176.519 0.100 0.000 1.288 292 W CA 1.044 58.410 57.345 0.034 0.000 1.252 292 W CB 0.586 30.021 29.460 -0.041 0.000 1.156 292 W HN 0.918 nan 8.180 nan 0.000 0.580 293 E N 4.310 123.890 120.200 -1.034 0.000 2.363 293 E HA 0.586 4.936 4.350 0.000 0.000 0.281 293 E C -1.231 174.496 176.600 -1.455 0.000 0.953 293 E CA -0.904 54.824 56.400 -1.120 0.000 0.778 293 E CB 1.189 30.628 29.700 -0.436 0.000 1.220 293 E HN 0.687 nan 8.360 nan 0.000 0.431 294 G N 2.124 110.150 108.800 -1.290 0.000 2.659 294 G HA2 0.649 4.609 3.960 0.000 0.000 0.296 294 G HA3 0.649 4.609 3.960 0.000 0.000 0.296 294 G C -1.700 172.924 174.900 -0.460 0.000 1.369 294 G CA -0.739 43.998 45.100 -0.604 0.000 0.937 294 G HN 0.281 nan 8.290 nan 0.000 0.485 295 F N 0.435 120.373 119.950 -0.021 0.000 2.469 295 F HA 0.594 5.121 4.527 0.000 0.000 0.332 295 F C 1.044 176.911 175.800 0.113 0.000 1.103 295 F CA -0.618 57.425 58.000 0.073 0.000 0.979 295 F CB 2.193 41.193 39.000 0.001 0.000 1.137 295 F HN 0.642 nan 8.300 nan 0.000 0.463 296 G N 0.980 109.994 108.800 0.356 0.000 2.432 296 G HA2 0.228 4.188 3.960 0.000 0.000 0.239 296 G HA3 0.228 4.188 3.960 0.000 0.000 0.239 296 G C -1.093 174.071 174.900 0.440 0.000 1.291 296 G CA -0.262 45.077 45.100 0.398 0.000 0.863 296 G HN 0.646 nan 8.290 nan 0.000 0.560 297 D N 0.975 121.643 120.400 0.447 0.000 2.274 297 D HA 0.585 5.226 4.640 0.000 0.000 0.239 297 D C -0.366 176.187 176.300 0.421 0.000 1.104 297 D CA -0.423 53.743 54.000 0.278 0.000 0.840 297 D CB 0.293 41.204 40.800 0.185 0.000 1.100 297 D HN 0.332 nan 8.370 nan 0.000 0.477 298 F N 0.853 120.881 119.950 0.130 0.000 2.725 298 F HA 0.470 4.997 4.527 0.000 0.000 0.309 298 F C -1.105 174.731 175.800 0.060 0.000 1.132 298 F CA -1.195 56.871 58.000 0.110 0.000 0.957 298 F CB 0.341 39.431 39.000 0.151 0.000 1.286 298 F HN 0.174 nan 8.300 nan 0.000 0.440 299 S N 0.566 116.369 115.700 0.172 0.000 2.690 299 S HA 0.674 5.145 4.470 0.000 0.000 0.291 299 S C -2.378 172.343 174.600 0.203 0.000 1.138 299 S CA -1.502 56.737 58.200 0.066 0.000 1.013 299 S CB 2.012 65.245 63.200 0.053 0.000 1.053 299 S HN 0.513 nan 8.310 nan 0.000 0.539 300 P HA -0.110 nan 4.420 nan 0.000 0.217 300 P C 1.532 178.905 177.300 0.121 0.000 1.148 300 P CA 1.919 65.097 63.100 0.130 0.000 0.828 300 P CB -0.391 31.341 31.700 0.053 0.000 0.783 301 T N -4.705 109.907 114.554 0.097 0.000 3.072 301 T HA -0.078 4.273 4.350 0.000 0.000 0.266 301 T C 1.244 176.004 174.700 0.100 0.000 1.127 301 T CA 0.919 63.068 62.100 0.082 0.000 1.107 301 T CB -0.719 68.187 68.868 0.063 0.000 0.910 301 T HN 0.068 nan 8.240 nan 0.000 0.513 302 D N 1.200 121.686 120.400 0.144 0.000 2.355 302 D HA 0.100 4.740 4.640 0.000 0.000 0.218 302 D C 0.197 176.532 176.300 0.058 0.000 1.004 302 D CA 0.182 54.249 54.000 0.112 0.000 0.880 302 D CB 0.231 41.139 40.800 0.180 0.000 0.911 302 D HN 0.323 nan 8.370 nan 0.000 0.528 303 V N 1.739 121.704 119.914 0.085 0.000 2.427 303 V HA -0.010 4.111 4.120 0.000 0.000 0.268 303 V C 0.078 176.210 176.094 0.063 0.000 1.046 303 V CA -0.368 61.951 62.300 0.032 0.000 0.970 303 V CB 0.444 32.291 31.823 0.041 0.000 1.001 303 V HN 0.094 nan 8.190 nan 0.000 0.476 304 H N 7.072 126.131 119.070 -0.017 0.000 2.820 304 H HA 0.351 4.907 4.556 0.000 0.000 0.278 304 H C 0.856 176.221 175.328 0.062 0.000 1.142 304 H CA -0.373 55.687 56.048 0.021 0.000 1.346 304 H CB -0.097 29.678 29.762 0.023 0.000 1.438 304 H HN 0.539 nan 8.280 nan 0.000 0.473 305 R N 3.942 124.263 120.500 -0.298 0.000 3.758 305 R HA -0.294 4.046 4.340 0.000 0.000 0.299 305 R C 0.108 176.352 176.300 -0.094 0.000 1.182 305 R CA 1.144 57.121 56.100 -0.205 0.000 0.809 305 R CB -2.469 27.657 30.300 -0.291 0.000 1.249 305 R HN 1.063 nan 8.270 nan 0.000 0.497 306 Q N -3.246 116.452 119.800 -0.169 0.000 2.374 306 Q HA -0.241 4.099 4.340 0.000 0.000 0.218 306 Q C -0.069 175.603 176.000 -0.546 0.000 0.691 306 Q CA 1.825 57.407 55.803 -0.369 0.000 1.340 306 Q CB -1.603 26.815 28.738 -0.533 0.000 1.498 306 Q HN 0.441 nan 8.270 nan 0.000 0.739 307 F N -0.491 119.466 119.950 0.012 0.000 2.781 307 F HA 0.497 5.024 4.527 0.000 0.000 0.322 307 F C 1.066 176.902 175.800 0.060 0.000 1.108 307 F CA 0.454 58.476 58.000 0.036 0.000 1.179 307 F CB 1.979 41.007 39.000 0.047 0.000 1.072 307 F HN 0.096 nan 8.300 nan 0.000 0.545 308 G N 0.497 109.410 108.800 0.188 0.000 2.632 308 G HA2 0.653 4.613 3.960 0.000 0.000 0.292 308 G HA3 0.653 4.613 3.960 0.000 0.000 0.292 308 G C -1.742 173.169 174.900 0.019 0.000 1.465 308 G CA -0.573 44.601 45.100 0.125 0.000 0.824 308 G HN -0.043 nan 8.290 nan 0.000 0.509 309 I N 0.438 120.977 120.570 -0.052 0.000 2.569 309 I HA 0.424 4.595 4.170 0.000 0.000 0.290 309 I C -0.662 175.385 176.117 -0.117 0.000 1.088 309 I CA -1.201 59.992 61.300 -0.179 0.000 1.047 309 I CB 2.434 40.176 38.000 -0.431 0.000 1.237 309 I HN 0.186 nan 8.210 nan 0.000 0.421 310 V N 6.605 126.404 119.914 -0.193 0.000 2.347 310 V HA 0.540 4.660 4.120 0.000 0.000 0.280 310 V C -0.510 175.596 176.094 0.021 0.000 1.021 310 V CA -0.389 61.747 62.300 -0.274 0.000 0.847 310 V CB 0.938 32.445 31.823 -0.526 0.000 0.990 310 V HN 0.617 nan 8.190 nan 0.000 0.444 311 F N 2.830 122.751 119.950 -0.049 0.000 2.685 311 F HA 0.776 5.303 4.527 0.000 0.000 0.315 311 F C -0.900 174.981 175.800 0.134 0.000 1.126 311 F CA -1.421 56.643 58.000 0.106 0.000 0.950 311 F CB 1.758 40.843 39.000 0.140 0.000 1.360 311 F HN 0.166 nan 8.300 nan 0.000 0.469 312 K N 1.411 121.958 120.400 0.244 0.000 2.207 312 K HA 0.451 4.771 4.320 0.000 0.000 0.255 312 K C -0.631 176.114 176.600 0.242 0.000 0.941 312 K CA -0.816 55.529 56.287 0.095 0.000 0.825 312 K CB 2.058 34.628 32.500 0.117 0.000 1.119 312 K HN 0.898 nan 8.250 nan 0.000 0.430 313 T N 0.462 115.061 114.554 0.075 0.000 2.926 313 T HA 0.206 4.556 4.350 0.000 0.000 0.307 313 T C -2.062 172.633 174.700 -0.010 0.000 1.059 313 T CA -1.389 60.704 62.100 -0.012 0.000 1.122 313 T CB 0.571 69.383 68.868 -0.092 0.000 0.972 313 T HN 0.307 nan 8.240 nan 0.000 0.545 314 P HA 0.238 nan 4.420 nan 0.000 0.276 314 P C -0.405 176.975 177.300 0.133 0.000 1.244 314 P CA -0.770 62.355 63.100 0.040 0.000 0.801 314 P CB 0.682 32.407 31.700 0.042 0.000 1.006 315 K N 1.886 122.362 120.400 0.128 0.000 2.451 315 K HA -0.015 4.305 4.320 0.000 0.000 0.280 315 K C -0.087 176.512 176.600 -0.001 0.000 1.020 315 K CA -0.197 56.130 56.287 0.066 0.000 1.008 315 K CB -0.164 32.365 32.500 0.048 0.000 0.917 315 K HN 0.313 nan 8.250 nan 0.000 0.478 316 Y N 3.895 123.857 120.300 -0.562 0.000 2.511 316 Y HA -0.107 4.443 4.550 0.000 0.000 0.347 316 Y C 1.305 176.738 175.900 -0.778 0.000 1.257 316 Y CA 0.137 57.568 58.100 -1.116 0.000 1.469 316 Y CB 0.822 38.416 38.460 -1.444 0.000 1.353 316 Y HN 0.722 nan 8.280 nan 0.000 0.617 317 K N 0.695 119.841 120.400 -2.090 0.000 2.211 317 K HA -0.161 4.159 4.320 0.000 0.000 0.204 317 K C -0.374 175.762 176.600 -0.774 0.000 1.047 317 K CA 1.929 57.462 56.287 -1.256 0.000 0.935 317 K CB 0.010 31.727 32.500 -1.305 0.000 0.728 317 K HN 0.512 nan 8.250 nan 0.000 0.452 318 D N 0.818 120.710 120.400 -0.846 0.000 2.476 318 D HA 0.040 4.680 4.640 0.000 0.000 0.251 318 D C 0.364 176.586 176.300 -0.129 0.000 1.291 318 D CA -0.746 53.052 54.000 -0.338 0.000 0.939 318 D CB 2.082 42.731 40.800 -0.251 0.000 1.221 318 D HN -0.013 nan 8.370 nan 0.000 0.567 319 V N 1.507 121.361 119.914 -0.099 0.000 3.592 319 V HA 0.212 4.332 4.120 0.000 0.000 0.272 319 V C 0.410 176.499 176.094 -0.008 0.000 1.228 319 V CA 0.432 62.711 62.300 -0.036 0.000 1.173 319 V CB -0.588 31.215 31.823 -0.033 0.000 0.873 319 V HN 0.402 nan 8.190 nan 0.000 0.476 320 N N 1.145 119.838 118.700 -0.012 0.000 2.200 320 N HA 0.328 5.069 4.740 0.000 0.000 0.224 320 N C 0.589 176.105 175.510 0.009 0.000 1.179 320 N CA -0.011 53.038 53.050 -0.002 0.000 0.877 320 N CB 0.833 39.312 38.487 -0.013 0.000 1.072 320 N HN 0.747 nan 8.380 nan 0.000 0.519 321 I N -0.518 120.067 120.570 0.025 0.000 2.892 321 I HA 0.074 4.244 4.170 0.000 0.000 0.287 321 I C 1.247 177.380 176.117 0.028 0.000 1.205 321 I CA 0.121 61.441 61.300 0.033 0.000 1.409 321 I CB 0.569 38.603 38.000 0.056 0.000 1.367 321 I HN -0.122 nan 8.210 nan 0.000 0.597 322 T N 0.057 114.624 114.554 0.022 0.000 3.003 322 T HA 0.263 4.614 4.350 0.000 0.000 0.261 322 T C 0.233 174.943 174.700 0.017 0.000 1.003 322 T CA -0.330 61.781 62.100 0.019 0.000 0.917 322 T CB -0.157 68.718 68.868 0.011 0.000 1.084 322 T HN 0.855 nan 8.240 nan 0.000 0.522 323 K N 0.489 120.899 120.400 0.016 0.000 2.482 323 K HA 0.733 5.053 4.320 0.000 0.000 0.257 323 K C -3.541 173.064 176.600 0.008 0.000 0.969 323 K CA -2.410 53.883 56.287 0.011 0.000 0.842 323 K CB 1.149 33.650 32.500 0.002 0.000 1.359 323 K HN -0.244 nan 8.250 nan 0.000 0.441 324 P HA 0.062 nan 4.420 nan 0.000 0.268 324 P C -1.275 175.995 177.300 -0.049 0.000 1.205 324 P CA -0.218 62.882 63.100 0.000 0.000 0.771 324 P CB 0.857 32.564 31.700 0.012 0.000 0.858 325 A N 2.073 124.824 122.820 -0.115 0.000 2.318 325 A HA 0.529 4.849 4.320 0.000 0.000 0.317 325 A C -0.089 177.409 177.584 -0.143 0.000 1.159 325 A CA -0.416 51.525 52.037 -0.160 0.000 0.799 325 A CB 0.754 19.561 19.000 -0.322 0.000 1.194 325 A HN 0.382 nan 8.150 nan 0.000 0.479 326 S N 1.567 117.201 115.700 -0.110 0.000 2.457 326 S HA 0.606 5.076 4.470 0.000 0.000 0.289 326 S C 0.101 174.604 174.600 -0.162 0.000 1.163 326 S CA -0.044 58.083 58.200 -0.122 0.000 1.078 326 S CB 0.176 63.293 63.200 -0.138 0.000 0.987 326 S HN 1.710 nan 8.310 nan 0.000 0.482 327 V N 2.896 122.747 119.914 -0.106 0.000 3.139 327 V HA 0.836 4.956 4.120 0.000 0.000 0.310 327 V C -1.348 174.555 176.094 -0.319 0.000 1.260 327 V CA -0.929 61.282 62.300 -0.148 0.000 1.064 327 V CB 1.139 33.117 31.823 0.259 0.000 1.160 327 V HN 0.652 nan 8.190 nan 0.000 0.470 328 F N -0.539 119.287 119.950 -0.207 0.000 2.556 328 F HA 0.862 5.389 4.527 0.000 0.000 0.327 328 F C -0.043 175.522 175.800 -0.391 0.000 1.059 328 F CA -1.085 56.708 58.000 -0.344 0.000 0.953 328 F CB 2.161 40.789 39.000 -0.621 0.000 1.227 328 F HN 0.385 nan 8.300 nan 0.000 0.478 329 V N 2.007 121.870 119.914 -0.084 0.000 2.588 329 V HA 0.563 4.683 4.120 0.000 0.000 0.304 329 V C -0.920 175.099 176.094 -0.124 0.000 1.042 329 V CA -0.718 61.358 62.300 -0.373 0.000 0.877 329 V CB 1.690 33.121 31.823 -0.653 0.000 0.996 329 V HN 0.790 nan 8.190 nan 0.000 0.425 330 Q N 4.344 124.095 119.800 -0.081 0.000 2.421 330 Q HA 0.766 5.106 4.340 0.000 0.000 0.280 330 Q C -1.635 174.315 176.000 -0.084 0.000 1.085 330 Q CA -0.970 54.812 55.803 -0.035 0.000 0.807 330 Q CB 2.569 31.339 28.738 0.054 0.000 1.405 330 Q HN 0.549 nan 8.270 nan 0.000 0.419 331 L N 1.393 122.577 121.223 -0.066 0.000 2.453 331 L HA 0.588 4.928 4.340 0.000 0.000 0.261 331 L C 0.205 177.060 176.870 -0.026 0.000 1.179 331 L CA -0.551 54.259 54.840 -0.050 0.000 0.813 331 L CB 0.834 42.867 42.059 -0.044 0.000 1.110 331 L HN 0.693 nan 8.230 nan 0.000 0.466 332 R N 1.493 121.998 120.500 0.008 0.000 2.561 332 R HA 0.384 4.724 4.340 0.000 0.000 0.266 332 R C -1.544 174.775 176.300 0.031 0.000 1.091 332 R CA -0.782 55.327 56.100 0.014 0.000 0.927 332 R CB 1.843 32.160 30.300 0.028 0.000 1.240 332 R HN 0.668 nan 8.270 nan 0.000 0.449 333 R N 2.655 123.160 120.500 0.009 0.000 2.407 333 R HA 0.300 4.641 4.340 0.000 0.000 0.303 333 R C 0.683 176.979 176.300 -0.005 0.000 0.981 333 R CA -0.577 55.526 56.100 0.003 0.000 0.905 333 R CB 1.831 32.126 30.300 -0.009 0.000 1.099 333 R HN 0.532 nan 8.270 nan 0.000 0.459 334 K N 0.642 121.034 120.400 -0.013 0.000 2.228 334 K HA -0.098 4.222 4.320 0.000 0.000 0.202 334 K C 1.957 178.539 176.600 -0.030 0.000 1.051 334 K CA 1.482 57.750 56.287 -0.031 0.000 0.960 334 K CB 0.171 32.641 32.500 -0.050 0.000 0.743 334 K HN 0.602 nan 8.250 nan 0.000 0.458 335 S N 1.842 117.527 115.700 -0.026 0.000 2.368 335 S HA -0.158 4.313 4.470 0.000 0.000 0.225 335 S C 1.273 175.859 174.600 -0.024 0.000 1.030 335 S CA 1.735 59.920 58.200 -0.025 0.000 0.999 335 S CB -0.188 62.998 63.200 -0.023 0.000 0.844 335 S HN 0.412 nan 8.310 nan 0.000 0.459 336 D N -0.067 120.320 120.400 -0.022 0.000 2.538 336 D HA 0.227 4.867 4.640 0.000 0.000 0.241 336 D C 0.785 177.072 176.300 -0.023 0.000 1.297 336 D CA -0.161 53.826 54.000 -0.022 0.000 0.804 336 D CB -0.798 39.990 40.800 -0.020 0.000 1.122 336 D HN 0.407 nan 8.370 nan 0.000 0.519 337 L N -0.674 120.536 121.223 -0.023 0.000 4.813 337 L HA -0.220 4.120 4.340 0.000 0.000 0.434 337 L C -0.131 176.721 176.870 -0.031 0.000 1.106 337 L CA 0.974 55.799 54.840 -0.025 0.000 0.991 337 L CB -1.571 40.471 42.059 -0.028 0.000 2.005 337 L HN 0.183 nan 8.230 nan 0.000 0.817 338 E N 1.729 121.912 120.200 -0.027 0.000 2.437 338 E HA 0.233 4.583 4.350 0.000 0.000 0.263 338 E C 0.762 177.342 176.600 -0.034 0.000 1.030 338 E CA 1.117 57.499 56.400 -0.030 0.000 0.934 338 E CB 0.805 30.490 29.700 -0.025 0.000 0.943 338 E HN 0.358 nan 8.360 nan 0.000 0.444 339 T N -1.824 112.705 114.554 -0.042 0.000 2.906 339 T HA 0.458 4.808 4.350 0.000 0.000 0.295 339 T C 0.122 174.796 174.700 -0.043 0.000 1.075 339 T CA -0.998 61.072 62.100 -0.048 0.000 1.005 339 T CB 1.499 70.320 68.868 -0.078 0.000 1.136 339 T HN 0.367 nan 8.240 nan 0.000 0.498 340 S N 0.514 116.190 115.700 -0.040 0.000 2.645 340 S HA 0.473 4.944 4.470 0.000 0.000 0.266 340 S C 0.119 174.692 174.600 -0.046 0.000 1.258 340 S CA -0.637 57.542 58.200 -0.036 0.000 0.990 340 S CB 0.402 63.583 63.200 -0.031 0.000 0.967 340 S HN 0.880 nan 8.310 nan 0.000 0.556 341 E N 1.899 122.070 120.200 -0.048 0.000 2.413 341 E HA 0.294 4.645 4.350 0.000 0.000 0.263 341 E C -2.188 174.363 176.600 -0.082 0.000 1.015 341 E CA -1.462 54.895 56.400 -0.071 0.000 0.916 341 E CB 0.259 29.922 29.700 -0.062 0.000 0.947 341 E HN 0.486 nan 8.360 nan 0.000 0.440 342 P HA 0.176 nan 4.420 nan 0.000 0.276 342 P C -0.962 176.271 177.300 -0.110 0.000 1.244 342 P CA -0.280 62.727 63.100 -0.154 0.000 0.801 342 P CB 0.727 32.158 31.700 -0.448 0.000 1.006 343 K N 2.049 122.454 120.400 0.007 0.000 2.270 343 K HA 0.473 4.793 4.320 0.000 0.000 0.255 343 K C -2.531 174.213 176.600 0.240 0.000 0.936 343 K CA -2.285 54.055 56.287 0.088 0.000 0.809 343 K CB 1.300 33.840 32.500 0.066 0.000 1.131 343 K HN 0.258 nan 8.250 nan 0.000 0.427 344 P HA 0.119 nan 4.420 nan 0.000 0.268 344 P C -0.976 176.438 177.300 0.190 0.000 1.205 344 P CA 0.099 63.351 63.100 0.254 0.000 0.771 344 P CB 0.282 32.077 31.700 0.157 0.000 0.858 345 F N 3.428 123.360 119.950 -0.029 0.000 2.591 345 F HA 0.570 5.097 4.527 0.000 0.000 0.309 345 F C -1.860 173.875 175.800 -0.108 0.000 1.098 345 F CA -1.078 56.891 58.000 -0.052 0.000 0.937 345 F CB 1.430 40.413 39.000 -0.029 0.000 1.250 345 F HN 0.031 nan 8.300 nan 0.000 0.447 346 L N 6.165 126.996 121.223 -0.653 0.000 2.343 346 L HA 0.480 4.820 4.340 0.000 0.000 0.278 346 L C -1.603 174.945 176.870 -0.537 0.000 0.996 346 L CA -0.538 54.062 54.840 -0.400 0.000 0.831 346 L CB 0.867 42.770 42.059 -0.259 0.000 1.232 346 L HN 0.511 nan 8.230 nan 0.000 0.413 347 Y N 4.742 124.913 120.300 -0.215 0.000 2.335 347 Y HA 0.402 4.953 4.550 0.000 0.000 0.331 347 Y C -0.324 175.416 175.900 -0.266 0.000 1.094 347 Y CA 0.144 58.060 58.100 -0.307 0.000 1.253 347 Y CB 0.613 38.780 38.460 -0.488 0.000 1.203 347 Y HN 0.521 nan 8.280 nan 0.000 0.508 348 Y N 1.853 122.172 120.300 0.031 0.000 2.509 348 Y HA 0.729 5.279 4.550 0.000 0.000 0.341 348 Y C -2.882 173.029 175.900 0.018 0.000 1.038 348 Y CA -4.416 53.676 58.100 -0.012 0.000 1.089 348 Y CB 0.112 38.546 38.460 -0.044 0.000 1.241 348 Y HN 0.394 nan 8.280 nan 0.000 0.468 349 P HA -0.081 nan 4.420 nan 0.000 0.268 349 P C -0.088 177.317 177.300 0.174 0.000 1.189 349 P CA 0.233 63.417 63.100 0.139 0.000 0.771 349 P CB 0.693 32.449 31.700 0.093 0.000 0.822 350 E N 0.000 120.264 120.200 0.106 0.000 2.725 350 E HA 0.000 4.350 4.350 0.000 0.000 0.291 350 E CA 0.000 56.458 56.400 0.096 0.000 0.976 350 E CB 0.000 29.735 29.700 0.059 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440