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 1f8y_1_B DATA FIRST_RESID 202 DATA SEQUENCE PKKTIYFGAG WFTDRQNKAY KEAMEALKEN PTIDLENSYV PLDNQYKGIR DATA SEQUENCE VDEHPEYLHD KVWATATYNN DLNGIKTNDI MLGVYIPDEE DVGLGMELGY DATA SEQUENCE ALSQGKYVLL VIPDEDYGKP INLMSWGVSD NVIKMSQLKD FNFNKPRFDF DATA SEQUENCE YEGAVY 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 202 P HA 0.000 nan 4.420 nan 0.000 0.216 202 P C 0.000 177.314 177.300 0.024 0.000 1.155 202 P CA 0.000 63.108 63.100 0.014 0.000 0.800 202 P CB 0.000 31.707 31.700 0.012 0.000 0.726 203 K N 0.495 120.909 120.400 0.023 0.000 2.477 203 K HA 0.693 5.012 4.320 -0.001 0.000 0.255 203 K C -0.710 175.903 176.600 0.022 0.000 0.952 203 K CA -1.046 55.258 56.287 0.028 0.000 0.826 203 K CB 2.381 34.891 32.500 0.017 0.000 1.331 203 K HN 0.221 nan 8.250 nan 0.000 0.437 204 K N 1.138 121.545 120.400 0.013 0.000 2.267 204 K HA 0.416 4.735 4.320 -0.001 0.000 0.246 204 K C -0.333 176.233 176.600 -0.057 0.000 0.954 204 K CA -0.636 55.647 56.287 -0.007 0.000 0.824 204 K CB 2.096 34.606 32.500 0.017 0.000 1.167 204 K HN 0.856 nan 8.250 nan 0.000 0.431 205 T N -1.631 112.903 114.554 -0.034 0.000 2.952 205 T HA 0.774 5.124 4.350 -0.001 0.000 0.286 205 T C 0.305 174.984 174.700 -0.034 0.000 1.024 205 T CA -0.765 61.316 62.100 -0.032 0.000 1.029 205 T CB 0.723 69.599 68.868 0.014 0.000 1.094 205 T HN 0.498 nan 8.240 nan 0.000 0.515 206 I N -1.811 118.753 120.570 -0.009 0.000 3.074 206 I HA 0.664 4.833 4.170 -0.001 0.000 0.310 206 I C -1.392 174.822 176.117 0.160 0.000 1.153 206 I CA -1.816 59.508 61.300 0.041 0.000 0.993 206 I CB 1.897 39.871 38.000 -0.043 0.000 1.237 206 I HN 0.771 nan 8.210 nan 0.000 0.443 207 Y N 3.641 123.996 120.300 0.092 0.000 2.385 207 Y HA 0.530 5.079 4.550 -0.001 0.000 0.341 207 Y C -1.000 175.001 175.900 0.169 0.000 0.965 207 Y CA -1.025 57.169 58.100 0.155 0.000 1.180 207 Y CB 1.035 39.547 38.460 0.087 0.000 1.139 207 Y HN 0.607 nan 8.280 nan 0.000 0.502 208 F N 6.563 126.292 119.950 -0.370 0.000 2.600 208 F HA 0.380 4.907 4.527 -0.001 0.000 0.345 208 F C 0.729 176.324 175.800 -0.341 0.000 1.271 208 F CA -0.624 57.195 58.000 -0.302 0.000 1.138 208 F CB -0.120 38.694 39.000 -0.310 0.000 1.449 208 F HN 0.721 nan 8.300 nan 0.000 0.645 209 G N 4.741 113.322 108.800 -0.365 0.000 2.448 209 G HA2 0.565 4.524 3.960 -0.001 0.000 0.309 209 G HA3 0.565 4.524 3.960 -0.001 0.000 0.309 209 G C -0.959 173.745 174.900 -0.327 0.000 1.027 209 G CA -0.007 45.033 45.100 -0.100 0.000 1.104 209 G HN 0.903 nan 8.290 nan 0.000 0.428 210 A N 2.089 124.761 122.820 -0.247 0.000 2.520 210 A HA 0.883 5.202 4.320 -0.001 0.000 0.298 210 A C 0.356 178.020 177.584 0.133 0.000 1.051 210 A CA -0.088 51.845 52.037 -0.172 0.000 0.690 210 A CB 1.385 20.099 19.000 -0.478 0.000 1.281 210 A HN 1.211 nan 8.150 nan 0.000 0.402 211 G N -0.444 108.357 108.800 0.002 0.000 2.616 211 G HA2 0.462 4.422 3.960 -0.001 0.000 0.268 211 G HA3 0.462 4.422 3.960 -0.001 0.000 0.268 211 G C -0.060 174.674 174.900 -0.278 0.000 1.213 211 G CA 0.268 45.169 45.100 -0.332 0.000 0.926 211 G HN 1.744 nan 8.290 nan 0.000 0.523 212 W N -1.189 119.429 121.300 -1.136 0.000 0.964 212 W HA 0.444 5.104 4.660 -0.001 0.000 0.236 212 W C -0.726 175.370 176.519 -0.706 0.000 0.808 212 W CA -1.035 55.883 57.345 -0.712 0.000 1.603 212 W CB -0.519 28.636 29.460 -0.508 0.000 0.931 212 W HN 0.211 nan 8.180 nan 0.000 0.416 213 F N 1.913 121.852 119.950 -0.019 0.000 2.678 213 F HA 0.402 4.929 4.527 -0.001 0.000 0.305 213 F C 1.016 176.819 175.800 0.005 0.000 1.090 213 F CA 0.043 58.024 58.000 -0.032 0.000 1.272 213 F CB -0.222 38.695 39.000 -0.138 0.000 1.060 213 F HN -0.081 nan 8.300 nan 0.000 0.576 214 T N -4.518 110.090 114.554 0.089 0.000 2.864 214 T HA 0.297 4.646 4.350 -0.001 0.000 0.299 214 T C 0.244 174.974 174.700 0.049 0.000 1.166 214 T CA -0.707 61.438 62.100 0.075 0.000 1.007 214 T CB 2.084 70.993 68.868 0.068 0.000 1.219 214 T HN -0.210 nan 8.240 nan 0.000 0.506 215 D N 0.152 120.579 120.400 0.045 0.000 2.144 215 D HA -0.002 4.637 4.640 -0.001 0.000 0.200 215 D C 2.072 178.398 176.300 0.044 0.000 0.978 215 D CA 1.033 55.056 54.000 0.038 0.000 0.833 215 D CB -0.020 40.800 40.800 0.034 0.000 0.961 215 D HN 0.504 nan 8.370 nan 0.000 0.470 216 R N 0.342 120.869 120.500 0.046 0.000 2.092 216 R HA -0.062 4.277 4.340 -0.001 0.000 0.231 216 R C 2.383 178.721 176.300 0.062 0.000 1.119 216 R CA 0.947 57.078 56.100 0.052 0.000 0.970 216 R CB -0.044 30.284 30.300 0.046 0.000 0.864 216 R HN 0.303 nan 8.270 nan 0.000 0.440 217 Q N 0.040 119.872 119.800 0.054 0.000 2.016 217 Q HA -0.101 4.239 4.340 -0.001 0.000 0.200 217 Q C 1.775 177.845 176.000 0.116 0.000 0.978 217 Q CA 1.149 56.990 55.803 0.064 0.000 0.833 217 Q CB -0.060 28.690 28.738 0.019 0.000 0.895 217 Q HN 0.341 nan 8.270 nan 0.000 0.427 218 N N 0.714 119.461 118.700 0.078 0.000 2.289 218 N HA -0.150 4.589 4.740 -0.001 0.000 0.184 218 N C 1.526 177.100 175.510 0.106 0.000 1.016 218 N CA 0.897 53.985 53.050 0.063 0.000 0.872 218 N CB -0.018 38.461 38.487 -0.013 0.000 0.973 218 N HN 0.224 nan 8.380 nan 0.000 0.433 219 K N 1.136 121.594 120.400 0.097 0.000 2.007 219 K HA 0.010 4.329 4.320 -0.001 0.000 0.206 219 K C 2.018 178.703 176.600 0.141 0.000 1.047 219 K CA 1.116 57.462 56.287 0.099 0.000 0.937 219 K CB -0.050 32.496 32.500 0.075 0.000 0.718 219 K HN 0.013 nan 8.250 nan 0.000 0.438 220 A N 0.446 123.356 122.820 0.149 0.000 1.933 220 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 220 A C 2.052 179.780 177.584 0.239 0.000 1.175 220 A CA 1.444 53.578 52.037 0.161 0.000 0.628 220 A CB -0.938 18.138 19.000 0.127 0.000 0.814 220 A HN 0.587 nan 8.150 nan 0.000 0.444 221 Y N 1.069 121.457 120.300 0.146 0.000 2.081 221 Y HA -0.279 4.270 4.550 -0.001 0.000 0.280 221 Y C 2.243 178.276 175.900 0.223 0.000 1.163 221 Y CA 2.396 60.653 58.100 0.261 0.000 1.135 221 Y CB -0.393 38.196 38.460 0.215 0.000 0.970 221 Y HN 0.323 nan 8.280 nan 0.000 0.498 222 K N -0.037 120.637 120.400 0.455 0.000 2.026 222 K HA -0.202 4.118 4.320 -0.001 0.000 0.208 222 K C 2.027 178.725 176.600 0.164 0.000 1.048 222 K CA 1.912 58.357 56.287 0.263 0.000 0.929 222 K CB -0.272 32.316 32.500 0.146 0.000 0.713 222 K HN 0.450 nan 8.250 nan 0.000 0.439 223 E N 0.741 121.036 120.200 0.157 0.000 2.023 223 E HA -0.231 4.119 4.350 -0.001 0.000 0.196 223 E C 2.156 178.830 176.600 0.123 0.000 1.003 223 E CA 1.346 57.818 56.400 0.120 0.000 0.809 223 E CB -0.219 29.550 29.700 0.115 0.000 0.755 223 E HN 0.360 nan 8.360 nan 0.000 0.449 224 A N 0.867 123.788 122.820 0.168 0.000 1.908 224 A HA -0.253 4.066 4.320 -0.001 0.000 0.218 224 A C 2.129 179.797 177.584 0.139 0.000 1.181 224 A CA 1.820 53.976 52.037 0.197 0.000 0.627 224 A CB -0.501 18.671 19.000 0.288 0.000 0.818 224 A HN 0.205 nan 8.150 nan 0.000 0.445 225 M N -0.055 119.565 119.600 0.034 0.000 2.080 225 M HA -0.180 4.299 4.480 -0.001 0.000 0.260 225 M C 1.927 178.183 176.300 -0.073 0.000 1.068 225 M CA 2.368 57.551 55.300 -0.195 0.000 1.109 225 M CB -0.590 31.886 32.600 -0.208 0.000 1.342 225 M HN 0.611 nan 8.290 nan 0.000 0.405 226 E N -0.835 119.364 120.200 -0.001 0.000 2.058 226 E HA -0.210 4.140 4.350 -0.001 0.000 0.194 226 E C 1.866 178.485 176.600 0.031 0.000 0.997 226 E CA 1.409 57.817 56.400 0.013 0.000 0.801 226 E CB -0.227 29.492 29.700 0.032 0.000 0.746 226 E HN 0.586 nan 8.360 nan 0.000 0.450 227 A N 1.061 123.917 122.820 0.059 0.000 1.908 227 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 227 A C 2.226 179.864 177.584 0.091 0.000 1.181 227 A CA 1.365 53.452 52.037 0.084 0.000 0.627 227 A CB -0.736 18.331 19.000 0.111 0.000 0.818 227 A HN 0.321 nan 8.150 nan 0.000 0.445 228 L N -0.758 120.510 121.223 0.075 0.000 2.083 228 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 228 L C 2.599 179.480 176.870 0.018 0.000 1.083 228 L CA 1.841 56.715 54.840 0.057 0.000 0.752 228 L CB -0.404 41.656 42.059 0.002 0.000 0.899 228 L HN 0.467 nan 8.230 nan 0.000 0.433 229 K N 0.400 120.795 120.400 -0.009 0.000 2.280 229 K HA -0.189 4.130 4.320 -0.001 0.000 0.202 229 K C 1.631 178.237 176.600 0.009 0.000 1.047 229 K CA 1.386 57.663 56.287 -0.017 0.000 0.942 229 K CB 0.148 32.631 32.500 -0.030 0.000 0.739 229 K HN 0.422 nan 8.250 nan 0.000 0.457 230 E N -0.042 120.177 120.200 0.031 0.000 2.364 230 E HA -0.012 4.337 4.350 -0.001 0.000 0.196 230 E C 0.064 176.700 176.600 0.060 0.000 0.990 230 E CA -0.305 56.119 56.400 0.040 0.000 0.886 230 E CB 0.146 29.871 29.700 0.042 0.000 0.866 230 E HN 0.177 nan 8.360 nan 0.000 0.493 231 N N 2.061 120.815 118.700 0.090 0.000 2.452 231 N HA -0.009 4.730 4.740 -0.001 0.000 0.266 231 N C -1.935 173.639 175.510 0.107 0.000 1.209 231 N CA -1.232 51.898 53.050 0.135 0.000 0.929 231 N CB 1.221 39.852 38.487 0.239 0.000 1.063 231 N HN -0.157 nan 8.380 nan 0.000 0.472 232 P HA -0.064 nan 4.420 nan 0.000 0.218 232 P C 0.906 178.254 177.300 0.081 0.000 1.149 232 P CA 1.364 64.505 63.100 0.068 0.000 0.817 232 P CB 0.087 31.818 31.700 0.051 0.000 0.785 233 T N -4.077 110.560 114.554 0.138 0.000 3.148 233 T HA 0.098 4.448 4.350 -0.001 0.000 0.253 233 T C 0.732 175.509 174.700 0.129 0.000 1.134 233 T CA 0.257 62.454 62.100 0.161 0.000 1.051 233 T CB -0.425 68.597 68.868 0.255 0.000 0.959 233 T HN -0.136 nan 8.240 nan 0.000 0.525 234 I N 2.670 123.285 120.570 0.075 0.000 2.362 234 I HA 0.340 4.510 4.170 -0.001 0.000 0.289 234 I C -0.468 175.630 176.117 -0.031 0.000 0.994 234 I CA -1.208 60.066 61.300 -0.042 0.000 1.158 234 I CB 1.445 39.380 38.000 -0.109 0.000 1.315 234 I HN 0.126 nan 8.210 nan 0.000 0.451 235 D N 6.509 126.884 120.400 -0.042 0.000 2.522 235 D HA 0.050 4.690 4.640 -0.001 0.000 0.218 235 D C 0.971 177.245 176.300 -0.043 0.000 1.149 235 D CA -0.358 53.625 54.000 -0.028 0.000 0.981 235 D CB 0.534 41.324 40.800 -0.017 0.000 1.041 235 D HN 0.322 nan 8.370 nan 0.000 0.518 236 L N 3.047 124.240 121.223 -0.051 0.000 2.191 236 L HA -0.033 4.306 4.340 -0.001 0.000 0.212 236 L C 1.906 178.738 176.870 -0.064 0.000 1.103 236 L CA 1.610 56.407 54.840 -0.070 0.000 0.769 236 L CB -0.394 41.614 42.059 -0.085 0.000 0.908 236 L HN 0.463 nan 8.230 nan 0.000 0.438 237 E N -0.318 119.853 120.200 -0.047 0.000 2.077 237 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 237 E C 1.132 177.714 176.600 -0.031 0.000 0.989 237 E CA 1.543 57.918 56.400 -0.042 0.000 0.800 237 E CB -0.050 29.632 29.700 -0.031 0.000 0.746 237 E HN 0.676 nan 8.360 nan 0.000 0.452 238 N N -0.026 118.665 118.700 -0.016 0.000 2.313 238 N HA 0.062 4.802 4.740 -0.001 0.000 0.207 238 N C -0.679 174.847 175.510 0.026 0.000 1.141 238 N CA -0.503 52.550 53.050 0.005 0.000 0.830 238 N CB 0.801 39.294 38.487 0.010 0.000 1.008 238 N HN -0.100 nan 8.380 nan 0.000 0.481 239 S N 0.078 115.784 115.700 0.010 0.000 2.669 239 S HA 0.191 4.661 4.470 -0.001 0.000 0.270 239 S C -0.762 173.885 174.600 0.079 0.000 1.225 239 S CA -0.447 57.779 58.200 0.042 0.000 0.991 239 S CB 0.838 64.035 63.200 -0.005 0.000 0.987 239 S HN 0.223 nan 8.310 nan 0.000 0.552 240 Y N 1.658 121.954 120.300 -0.006 0.000 2.331 240 Y HA 0.537 5.086 4.550 -0.001 0.000 0.338 240 Y C -0.519 175.316 175.900 -0.109 0.000 0.976 240 Y CA -0.798 57.293 58.100 -0.015 0.000 1.137 240 Y CB 0.935 39.445 38.460 0.083 0.000 1.172 240 Y HN 0.344 nan 8.280 nan 0.000 0.478 241 V N 8.797 128.474 119.914 -0.395 0.000 2.376 241 V HA 0.462 4.581 4.120 -0.001 0.000 0.287 241 V C -2.322 173.526 176.094 -0.410 0.000 1.015 241 V CA -2.446 59.689 62.300 -0.275 0.000 0.834 241 V CB 1.829 33.515 31.823 -0.229 0.000 1.001 241 V HN 0.710 nan 8.190 nan 0.000 0.428 242 P HA -0.197 nan 4.420 nan 0.000 0.217 242 P C 1.653 178.895 177.300 -0.097 0.000 1.158 242 P CA 1.438 64.556 63.100 0.031 0.000 0.887 242 P CB 0.161 32.061 31.700 0.333 0.000 0.792 243 L N -0.582 120.508 121.223 -0.221 0.000 2.187 243 L HA -0.150 4.190 4.340 -0.001 0.000 0.213 243 L C 1.171 177.879 176.870 -0.270 0.000 1.100 243 L CA 1.995 56.575 54.840 -0.434 0.000 0.765 243 L CB -1.187 40.543 42.059 -0.549 0.000 0.904 243 L HN -0.064 nan 8.230 nan 0.000 0.437 244 D N -1.508 118.751 120.400 -0.235 0.000 2.339 244 D HA 0.037 4.676 4.640 -0.001 0.000 0.217 244 D C 0.498 176.675 176.300 -0.205 0.000 1.050 244 D CA 0.331 54.207 54.000 -0.207 0.000 0.856 244 D CB 0.020 40.695 40.800 -0.208 0.000 0.922 244 D HN 0.418 nan 8.370 nan 0.000 0.518 245 N N -0.017 118.551 118.700 -0.220 0.000 2.365 245 N HA 0.054 4.794 4.740 -0.001 0.000 0.257 245 N C -0.301 175.209 175.510 0.001 0.000 1.287 245 N CA -0.246 52.710 53.050 -0.157 0.000 0.882 245 N CB 0.879 39.138 38.487 -0.379 0.000 1.250 245 N HN -0.147 nan 8.380 nan 0.000 0.507 246 Q N 0.704 120.520 119.800 0.026 0.000 2.332 246 Q HA 0.119 4.459 4.340 -0.001 0.000 0.263 246 Q C -0.846 175.221 176.000 0.112 0.000 0.979 246 Q CA -0.239 55.637 55.803 0.122 0.000 0.885 246 Q CB 0.305 29.194 28.738 0.252 0.000 1.218 246 Q HN 0.351 nan 8.270 nan 0.000 0.405 247 Y N 3.406 123.630 120.300 -0.126 0.000 2.865 247 Y HA -0.205 4.344 4.550 -0.001 0.000 0.338 247 Y C 0.483 176.418 175.900 0.058 0.000 1.269 247 Y CA 0.584 58.618 58.100 -0.109 0.000 1.585 247 Y CB 0.215 38.476 38.460 -0.333 0.000 1.224 247 Y HN 0.763 nan 8.280 nan 0.000 0.554 248 K N 3.961 124.076 120.400 -0.475 0.000 3.281 248 K HA -0.211 4.109 4.320 -0.001 0.000 0.295 248 K C 0.675 177.158 176.600 -0.194 0.000 1.233 248 K CA 1.180 57.218 56.287 -0.416 0.000 0.866 248 K CB -1.635 30.560 32.500 -0.508 0.000 1.265 248 K HN 1.312 nan 8.250 nan 0.000 0.482 249 G N -0.597 108.142 108.800 -0.101 0.000 2.166 249 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.260 249 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.260 249 G C 0.257 175.124 174.900 -0.055 0.000 0.986 249 G CA 0.482 45.541 45.100 -0.068 0.000 0.683 249 G HN 0.412 nan 8.290 nan 0.000 0.527 250 I N 0.866 121.417 120.570 -0.032 0.000 2.395 250 I HA 0.348 4.517 4.170 -0.001 0.000 0.289 250 I C 0.839 177.007 176.117 0.086 0.000 1.023 250 I CA -0.481 60.736 61.300 -0.137 0.000 1.350 250 I CB 0.816 38.509 38.000 -0.512 0.000 1.409 250 I HN -0.021 nan 8.210 nan 0.000 0.507 251 R N 5.123 125.655 120.500 0.053 0.000 2.265 251 R HA 0.235 4.574 4.340 -0.001 0.000 0.328 251 R C 0.706 177.044 176.300 0.064 0.000 0.969 251 R CA -0.487 55.703 56.100 0.151 0.000 0.832 251 R CB 2.139 32.508 30.300 0.116 0.000 1.139 251 R HN 0.539 nan 8.270 nan 0.000 0.457 252 V N 3.025 122.902 119.914 -0.060 0.000 2.490 252 V HA -0.223 3.897 4.120 -0.001 0.000 0.250 252 V C 1.724 177.836 176.094 0.030 0.000 1.061 252 V CA 2.482 64.668 62.300 -0.189 0.000 1.064 252 V CB -0.283 31.250 31.823 -0.482 0.000 0.670 252 V HN 0.799 nan 8.190 nan 0.000 0.461 253 D N -0.693 119.796 120.400 0.148 0.000 2.310 253 D HA -0.226 4.413 4.640 -0.001 0.000 0.212 253 D C 1.756 178.118 176.300 0.104 0.000 0.965 253 D CA 1.255 55.350 54.000 0.159 0.000 0.879 253 D CB -0.141 40.835 40.800 0.294 0.000 0.921 253 D HN 0.638 nan 8.370 nan 0.000 0.510 254 E N -0.930 119.329 120.200 0.097 0.000 2.498 254 E HA 0.020 4.369 4.350 -0.001 0.000 0.203 254 E C -0.284 176.247 176.600 -0.116 0.000 1.013 254 E CA -0.084 56.327 56.400 0.017 0.000 0.927 254 E CB 0.389 30.132 29.700 0.072 0.000 1.012 254 E HN 0.266 nan 8.360 nan 0.000 0.482 255 H N -0.177 118.899 119.070 0.009 0.000 2.733 255 H HA 0.108 4.663 4.556 -0.001 0.000 0.230 255 H C -2.220 173.138 175.328 0.051 0.000 1.402 255 H CA -1.062 55.015 56.048 0.048 0.000 1.464 255 H CB 1.361 31.171 29.762 0.080 0.000 1.877 255 H HN 0.115 nan 8.280 nan 0.000 0.593 256 P HA -0.157 nan 4.420 nan 0.000 0.227 256 P C 0.630 177.966 177.300 0.059 0.000 1.145 256 P CA 0.997 64.130 63.100 0.055 0.000 0.769 256 P CB 0.423 32.142 31.700 0.031 0.000 0.769 257 E N -0.996 119.245 120.200 0.069 0.000 2.274 257 E HA -0.123 4.226 4.350 -0.001 0.000 0.194 257 E C 1.307 177.824 176.600 -0.138 0.000 0.996 257 E CA 0.976 57.350 56.400 -0.043 0.000 0.840 257 E CB -0.979 28.649 29.700 -0.120 0.000 0.772 257 E HN 0.440 nan 8.360 nan 0.000 0.491 258 Y N -0.275 119.980 120.300 -0.075 0.000 2.490 258 Y HA 0.100 4.649 4.550 -0.001 0.000 0.281 258 Y C 1.325 177.120 175.900 -0.176 0.000 1.174 258 Y CA -0.217 57.783 58.100 -0.167 0.000 1.295 258 Y CB 0.188 38.383 38.460 -0.441 0.000 1.062 258 Y HN 0.024 nan 8.280 nan 0.000 0.522 259 L N -0.716 120.502 121.223 -0.008 0.000 2.447 259 L HA -0.198 4.141 4.340 -0.001 0.000 0.225 259 L C 0.581 177.313 176.870 -0.230 0.000 1.148 259 L CA 1.924 56.707 54.840 -0.097 0.000 0.808 259 L CB -0.593 41.426 42.059 -0.067 0.000 0.928 259 L HN 0.292 nan 8.230 nan 0.000 0.448 260 H N -3.060 116.028 119.070 0.030 0.000 2.750 260 H HA 0.241 4.796 4.556 -0.001 0.000 0.252 260 H C -0.329 175.042 175.328 0.071 0.000 1.176 260 H CA -0.461 55.612 56.048 0.042 0.000 0.987 260 H CB 0.313 30.079 29.762 0.007 0.000 1.810 260 H HN -0.008 nan 8.280 nan 0.000 0.630 261 D N 1.250 121.774 120.400 0.206 0.000 2.441 261 D HA 0.054 4.693 4.640 -0.001 0.000 0.221 261 D C 0.755 177.219 176.300 0.274 0.000 1.156 261 D CA -0.031 54.121 54.000 0.253 0.000 0.896 261 D CB 0.701 41.738 40.800 0.395 0.000 1.028 261 D HN 0.270 nan 8.370 nan 0.000 0.509 262 K N 1.629 122.135 120.400 0.176 0.000 2.152 262 K HA -0.087 4.232 4.320 -0.001 0.000 0.206 262 K C 1.782 178.440 176.600 0.098 0.000 1.048 262 K CA 0.849 57.208 56.287 0.120 0.000 0.933 262 K CB 0.359 32.902 32.500 0.071 0.000 0.721 262 K HN 0.274 nan 8.250 nan 0.000 0.447 263 V N -0.319 119.665 119.914 0.118 0.000 2.591 263 V HA -0.183 3.936 4.120 -0.001 0.000 0.249 263 V C 1.799 177.860 176.094 -0.054 0.000 1.053 263 V CA 1.269 63.585 62.300 0.026 0.000 1.068 263 V CB -0.398 31.465 31.823 0.067 0.000 0.689 263 V HN 0.481 nan 8.190 nan 0.000 0.462 264 W N 1.186 122.501 121.300 0.024 0.000 2.409 264 W HA -0.073 4.586 4.660 -0.001 0.000 0.299 264 W C 2.396 178.931 176.519 0.026 0.000 1.203 264 W CA 1.775 59.168 57.345 0.080 0.000 1.298 264 W CB -0.227 29.403 29.460 0.284 0.000 1.127 264 W HN 0.162 nan 8.180 nan 0.000 0.528 265 A N 0.123 123.081 122.820 0.230 0.000 1.858 265 A HA -0.195 4.124 4.320 -0.001 0.000 0.216 265 A C 1.911 179.411 177.584 -0.140 0.000 1.190 265 A CA 2.579 54.633 52.037 0.029 0.000 0.617 265 A CB -1.458 17.663 19.000 0.202 0.000 0.827 265 A HN 0.308 nan 8.150 nan 0.000 0.443 266 T N 0.474 114.965 114.554 -0.104 0.000 2.635 266 T HA -0.121 4.228 4.350 -0.001 0.000 0.267 266 T C 2.229 176.840 174.700 -0.148 0.000 1.040 266 T CA 2.012 64.054 62.100 -0.097 0.000 1.156 266 T CB -0.590 68.220 68.868 -0.095 0.000 0.863 266 T HN 0.627 nan 8.240 nan 0.000 0.430 267 A N 1.213 123.828 122.820 -0.342 0.000 1.883 267 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 267 A C 2.581 179.993 177.584 -0.287 0.000 1.186 267 A CA 2.237 54.022 52.037 -0.420 0.000 0.624 267 A CB -1.258 17.136 19.000 -1.011 0.000 0.822 267 A HN 0.510 nan 8.150 nan 0.000 0.444 268 T N -1.679 112.621 114.554 -0.423 0.000 2.737 268 T HA -0.136 4.213 4.350 -0.001 0.000 0.265 268 T C 1.813 176.434 174.700 -0.131 0.000 1.038 268 T CA 1.523 63.421 62.100 -0.336 0.000 1.144 268 T CB -0.472 67.936 68.868 -0.766 0.000 0.866 268 T HN 0.557 nan 8.240 nan 0.000 0.434 269 Y N 3.072 123.234 120.300 -0.231 0.000 2.128 269 Y HA -0.234 4.316 4.550 -0.001 0.000 0.284 269 Y C 2.149 177.953 175.900 -0.160 0.000 1.154 269 Y CA 1.515 59.523 58.100 -0.153 0.000 1.149 269 Y CB -0.529 37.844 38.460 -0.144 0.000 0.976 269 Y HN 0.106 nan 8.280 nan 0.000 0.505 270 N N 0.487 119.105 118.700 -0.137 0.000 2.188 270 N HA -0.187 4.553 4.740 -0.001 0.000 0.184 270 N C 1.566 176.944 175.510 -0.219 0.000 1.018 270 N CA 1.393 54.314 53.050 -0.214 0.000 0.858 270 N CB -0.781 37.658 38.487 -0.081 0.000 0.989 270 N HN 0.406 nan 8.380 nan 0.000 0.426 271 N N 1.220 119.846 118.700 -0.122 0.000 2.120 271 N HA -0.119 4.620 4.740 -0.001 0.000 0.188 271 N C 0.873 176.292 175.510 -0.152 0.000 1.024 271 N CA 1.126 54.156 53.050 -0.034 0.000 0.852 271 N CB -0.231 38.328 38.487 0.120 0.000 1.003 271 N HN 0.121 nan 8.380 nan 0.000 0.424 272 D N 0.184 120.517 120.400 -0.112 0.000 2.097 272 D HA -0.111 4.529 4.640 -0.001 0.000 0.195 272 D C 2.059 178.101 176.300 -0.429 0.000 0.989 272 D CA 0.632 54.560 54.000 -0.120 0.000 0.827 272 D CB -0.349 40.461 40.800 0.017 0.000 0.966 272 D HN 0.295 nan 8.370 nan 0.000 0.456 273 L N 0.426 121.310 121.223 -0.566 0.000 2.042 273 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 273 L C 2.219 178.867 176.870 -0.371 0.000 1.076 273 L CA 1.134 55.569 54.840 -0.676 0.000 0.749 273 L CB -0.541 40.985 42.059 -0.888 0.000 0.893 273 L HN 0.045 nan 8.230 nan 0.000 0.432 274 N N 0.360 118.870 118.700 -0.317 0.000 2.166 274 N HA -0.143 4.597 4.740 -0.001 0.000 0.186 274 N C 1.828 177.173 175.510 -0.274 0.000 1.019 274 N CA 1.370 54.294 53.050 -0.210 0.000 0.856 274 N CB -0.181 38.216 38.487 -0.149 0.000 0.993 274 N HN 0.248 nan 8.380 nan 0.000 0.426 275 G N 0.019 108.474 108.800 -0.575 0.000 2.448 275 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.219 275 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.219 275 G C 1.472 176.267 174.900 -0.175 0.000 1.127 275 G CA 0.663 45.337 45.100 -0.710 0.000 0.766 275 G HN 0.337 nan 8.290 nan 0.000 0.552 276 I N 0.899 121.300 120.570 -0.282 0.000 2.206 276 I HA -0.067 4.103 4.170 -0.001 0.000 0.239 276 I C 2.841 178.927 176.117 -0.051 0.000 1.078 276 I CA 1.505 62.677 61.300 -0.212 0.000 1.367 276 I CB -0.138 37.696 38.000 -0.277 0.000 1.078 276 I HN 0.229 nan 8.210 nan 0.000 0.413 277 K N -0.013 120.386 120.400 -0.001 0.000 2.211 277 K HA -0.108 4.211 4.320 -0.001 0.000 0.203 277 K C 1.769 178.361 176.600 -0.013 0.000 1.050 277 K CA 1.571 57.852 56.287 -0.010 0.000 0.945 277 K CB -0.500 32.014 32.500 0.023 0.000 0.732 277 K HN 0.064 nan 8.250 nan 0.000 0.451 278 T N 0.654 115.199 114.554 -0.014 0.000 3.088 278 T HA 0.089 4.439 4.350 -0.001 0.000 0.259 278 T C 0.044 174.760 174.700 0.026 0.000 1.122 278 T CA 0.022 62.124 62.100 0.002 0.000 1.095 278 T CB -0.097 68.768 68.868 -0.004 0.000 0.930 278 T HN 0.279 nan 8.240 nan 0.000 0.508 279 N N 0.704 119.428 118.700 0.040 0.000 2.432 279 N HA 0.246 4.986 4.740 -0.001 0.000 0.292 279 N C 0.189 175.732 175.510 0.055 0.000 1.193 279 N CA -0.569 52.519 53.050 0.063 0.000 0.878 279 N CB 1.637 40.192 38.487 0.114 0.000 1.252 279 N HN -0.018 nan 8.380 nan 0.000 0.520 280 D N 0.161 120.594 120.400 0.055 0.000 2.077 280 D HA 0.031 4.670 4.640 -0.001 0.000 0.196 280 D C 0.559 176.921 176.300 0.103 0.000 0.986 280 D CA 1.307 55.345 54.000 0.064 0.000 0.829 280 D CB 0.420 41.252 40.800 0.053 0.000 0.983 280 D HN 0.390 nan 8.370 nan 0.000 0.453 281 I N 0.817 121.454 120.570 0.111 0.000 2.493 281 I HA 0.261 4.431 4.170 -0.001 0.000 0.298 281 I C 0.054 176.264 176.117 0.156 0.000 0.998 281 I CA -0.839 60.570 61.300 0.183 0.000 1.137 281 I CB 1.505 39.635 38.000 0.216 0.000 1.310 281 I HN -0.088 nan 8.210 nan 0.000 0.445 282 M N 6.943 126.632 119.600 0.148 0.000 2.055 282 M HA 0.424 4.904 4.480 -0.001 0.000 0.347 282 M C -1.562 174.799 176.300 0.102 0.000 1.123 282 M CA -0.343 55.030 55.300 0.122 0.000 1.035 282 M CB 0.665 33.288 32.600 0.039 0.000 1.484 282 M HN 0.459 nan 8.290 nan 0.000 0.428 283 L N 5.254 126.549 121.223 0.120 0.000 2.296 283 L HA 0.924 5.263 4.340 -0.001 0.000 0.286 283 L C -0.256 176.603 176.870 -0.017 0.000 1.023 283 L CA 0.134 55.002 54.840 0.047 0.000 0.812 283 L CB 1.584 43.673 42.059 0.049 0.000 1.223 283 L HN 0.813 nan 8.230 nan 0.000 0.421 284 G N 4.648 113.427 108.800 -0.035 0.000 2.487 284 G HA2 0.537 4.496 3.960 -0.001 0.000 0.314 284 G HA3 0.537 4.496 3.960 -0.001 0.000 0.314 284 G C -1.316 173.563 174.900 -0.035 0.000 1.267 284 G CA -0.461 44.624 45.100 -0.025 0.000 0.937 284 G HN 0.452 nan 8.290 nan 0.000 0.481 285 V N 3.255 123.095 119.914 -0.124 0.000 2.389 285 V HA 0.199 4.319 4.120 -0.001 0.000 0.264 285 V C -0.700 175.415 176.094 0.035 0.000 1.049 285 V CA -0.433 61.824 62.300 -0.073 0.000 0.932 285 V CB 0.283 31.996 31.823 -0.183 0.000 1.011 285 V HN 0.650 nan 8.190 nan 0.000 0.475 286 Y N 5.700 125.972 120.300 -0.046 0.000 2.331 286 Y HA 0.568 5.117 4.550 -0.001 0.000 0.338 286 Y C -0.056 175.844 175.900 0.001 0.000 0.976 286 Y CA -0.922 57.160 58.100 -0.031 0.000 1.137 286 Y CB 1.340 39.759 38.460 -0.067 0.000 1.172 286 Y HN 0.420 nan 8.280 nan 0.000 0.478 287 I N 9.221 129.693 120.570 -0.163 0.000 2.371 287 I HA 0.235 4.405 4.170 -0.001 0.000 0.282 287 I C -1.971 174.101 176.117 -0.075 0.000 1.031 287 I CA -2.674 58.600 61.300 -0.043 0.000 1.180 287 I CB 1.146 39.121 38.000 -0.042 0.000 1.336 287 I HN 0.529 nan 8.210 nan 0.000 0.467 288 P HA -0.175 nan 4.420 nan 0.000 0.217 288 P C 0.790 178.142 177.300 0.086 0.000 1.151 288 P CA 1.541 64.741 63.100 0.166 0.000 0.849 288 P CB 0.392 32.205 31.700 0.187 0.000 0.787 289 D N -1.113 119.314 120.400 0.045 0.000 2.347 289 D HA -0.012 4.628 4.640 -0.001 0.000 0.213 289 D C 0.300 176.597 176.300 -0.005 0.000 0.985 289 D CA 0.772 54.785 54.000 0.020 0.000 0.879 289 D CB 0.099 40.913 40.800 0.022 0.000 0.919 289 D HN 0.375 nan 8.370 nan 0.000 0.526 290 E N 1.101 121.281 120.200 -0.033 0.000 3.666 290 E HA 0.156 4.506 4.350 -0.001 0.000 0.230 290 E C -0.822 175.706 176.600 -0.120 0.000 1.235 290 E CA -0.176 56.196 56.400 -0.046 0.000 1.096 290 E CB 0.888 30.578 29.700 -0.017 0.000 1.287 290 E HN 0.120 nan 8.360 nan 0.000 0.406 291 E N 1.393 121.513 120.200 -0.133 0.000 2.344 291 E HA 0.066 4.415 4.350 -0.001 0.000 0.270 291 E C -0.564 175.959 176.600 -0.128 0.000 1.021 291 E CA -0.071 56.190 56.400 -0.232 0.000 0.887 291 E CB 0.730 30.367 29.700 -0.106 0.000 0.997 291 E HN 0.139 nan 8.360 nan 0.000 0.429 292 D N 2.608 122.920 120.400 -0.146 0.000 2.232 292 D HA 0.021 4.661 4.640 -0.001 0.000 0.242 292 D C 0.409 176.694 176.300 -0.026 0.000 1.093 292 D CA -0.359 53.607 54.000 -0.056 0.000 0.845 292 D CB 1.841 42.633 40.800 -0.013 0.000 1.124 292 D HN 0.216 nan 8.370 nan 0.000 0.467 293 V N 4.454 124.352 119.914 -0.026 0.000 2.407 293 V HA -0.046 4.074 4.120 -0.001 0.000 0.248 293 V C 1.894 177.996 176.094 0.014 0.000 1.055 293 V CA 2.562 64.860 62.300 -0.004 0.000 1.049 293 V CB -0.588 31.223 31.823 -0.020 0.000 0.662 293 V HN 0.742 nan 8.190 nan 0.000 0.455 294 G N -0.137 108.668 108.800 0.008 0.000 2.418 294 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.217 294 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.217 294 G C 1.532 176.473 174.900 0.068 0.000 1.158 294 G CA 1.194 46.320 45.100 0.043 0.000 0.771 294 G HN 0.514 nan 8.290 nan 0.000 0.545 295 L N 1.704 122.967 121.223 0.066 0.000 2.046 295 L HA 0.143 4.483 4.340 -0.001 0.000 0.208 295 L C 2.781 179.701 176.870 0.083 0.000 1.077 295 L CA 2.279 57.169 54.840 0.084 0.000 0.747 295 L CB -1.052 41.045 42.059 0.064 0.000 0.896 295 L HN 0.170 nan 8.230 nan 0.000 0.432 296 G N -0.474 108.371 108.800 0.075 0.000 2.491 296 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.218 296 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.218 296 G C 1.609 176.547 174.900 0.064 0.000 1.180 296 G CA 1.052 46.199 45.100 0.078 0.000 0.774 296 G HN 0.413 nan 8.290 nan 0.000 0.562 297 M N 0.911 120.547 119.600 0.060 0.000 2.108 297 M HA -0.082 4.398 4.480 -0.001 0.000 0.261 297 M C 2.316 178.658 176.300 0.069 0.000 1.066 297 M CA 1.893 57.233 55.300 0.066 0.000 1.107 297 M CB -0.719 31.924 32.600 0.072 0.000 1.356 297 M HN 0.401 nan 8.290 nan 0.000 0.406 298 E N 0.108 120.336 120.200 0.047 0.000 2.150 298 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 298 E C 2.120 178.737 176.600 0.028 0.000 0.985 298 E CA 1.134 57.543 56.400 0.015 0.000 0.814 298 E CB -0.177 29.506 29.700 -0.029 0.000 0.752 298 E HN 0.533 nan 8.360 nan 0.000 0.466 299 L N 0.226 121.469 121.223 0.034 0.000 2.056 299 L HA -0.100 4.240 4.340 -0.001 0.000 0.207 299 L C 2.593 179.462 176.870 -0.002 0.000 1.078 299 L CA 1.256 56.101 54.840 0.008 0.000 0.749 299 L CB -0.695 41.372 42.059 0.014 0.000 0.901 299 L HN 0.236 nan 8.230 nan 0.000 0.433 300 G N -1.137 107.679 108.800 0.026 0.000 2.418 300 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.217 300 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.217 300 G C 1.536 176.445 174.900 0.015 0.000 1.158 300 G CA 0.694 45.807 45.100 0.021 0.000 0.771 300 G HN 0.357 nan 8.290 nan 0.000 0.545 301 Y N 1.824 122.087 120.300 -0.062 0.000 2.224 301 Y HA 0.023 4.572 4.550 -0.001 0.000 0.289 301 Y C 2.934 178.773 175.900 -0.101 0.000 1.146 301 Y CA 1.407 59.455 58.100 -0.087 0.000 1.182 301 Y CB -0.096 38.287 38.460 -0.128 0.000 0.983 301 Y HN 0.256 nan 8.280 nan 0.000 0.524 302 A N 0.549 123.294 122.820 -0.124 0.000 1.902 302 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 302 A C 2.321 179.796 177.584 -0.181 0.000 1.181 302 A CA 1.630 53.566 52.037 -0.167 0.000 0.623 302 A CB -1.148 17.802 19.000 -0.083 0.000 0.818 302 A HN 0.620 nan 8.150 nan 0.000 0.443 303 L N 0.526 121.668 121.223 -0.136 0.000 1.989 303 L HA -0.224 4.115 4.340 -0.001 0.000 0.211 303 L C 2.972 179.754 176.870 -0.147 0.000 1.071 303 L CA 2.460 57.231 54.840 -0.114 0.000 0.749 303 L CB -0.500 41.510 42.059 -0.081 0.000 0.890 303 L HN 0.634 nan 8.230 nan 0.000 0.431 304 S N -0.989 114.591 115.700 -0.200 0.000 2.383 304 S HA -0.233 4.236 4.470 -0.001 0.000 0.229 304 S C 1.709 176.150 174.600 -0.264 0.000 1.030 304 S CA 0.893 58.962 58.200 -0.219 0.000 1.002 304 S CB -0.398 62.651 63.200 -0.252 0.000 0.829 304 S HN 0.511 nan 8.310 nan 0.000 0.467 305 Q N 0.935 120.509 119.800 -0.377 0.000 2.482 305 Q HA 0.214 4.553 4.340 -0.001 0.000 0.209 305 Q C 1.441 177.343 176.000 -0.163 0.000 0.961 305 Q CA 0.688 56.305 55.803 -0.309 0.000 0.945 305 Q CB -0.566 27.930 28.738 -0.403 0.000 1.012 305 Q HN 0.868 nan 8.270 nan 0.000 0.515 306 G N 1.513 110.235 108.800 -0.130 0.000 2.198 306 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.260 306 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.260 306 G C -0.055 174.830 174.900 -0.026 0.000 1.025 306 G CA 0.183 45.243 45.100 -0.066 0.000 0.769 306 G HN 0.082 nan 8.290 nan 0.000 0.507 307 K N -0.795 119.586 120.400 -0.032 0.000 2.087 307 K HA 0.408 4.727 4.320 -0.001 0.000 0.255 307 K C 0.022 176.674 176.600 0.087 0.000 0.988 307 K CA -1.051 55.256 56.287 0.032 0.000 0.915 307 K CB 0.996 33.501 32.500 0.008 0.000 1.043 307 K HN 0.251 nan 8.250 nan 0.000 0.457 308 Y N 0.807 121.124 120.300 0.028 0.000 2.402 308 Y HA 0.115 4.665 4.550 -0.001 0.000 0.333 308 Y C -0.370 175.555 175.900 0.041 0.000 1.076 308 Y CA -0.319 57.812 58.100 0.051 0.000 1.299 308 Y CB 0.679 39.204 38.460 0.108 0.000 1.197 308 Y HN 0.106 nan 8.280 nan 0.000 0.517 309 V N 8.784 128.425 119.914 -0.455 0.000 2.328 309 V HA 0.236 4.355 4.120 -0.001 0.000 0.278 309 V C -0.746 175.034 176.094 -0.523 0.000 1.021 309 V CA -0.714 61.377 62.300 -0.348 0.000 0.838 309 V CB 0.948 32.631 31.823 -0.233 0.000 0.999 309 V HN 0.606 nan 8.190 nan 0.000 0.447 310 L N 6.885 127.918 121.223 -0.318 0.000 2.305 310 L HA 0.602 4.942 4.340 -0.001 0.000 0.284 310 L C -0.666 176.098 176.870 -0.177 0.000 1.013 310 L CA 0.033 54.705 54.840 -0.281 0.000 0.819 310 L CB 1.311 43.291 42.059 -0.132 0.000 1.227 310 L HN 0.486 nan 8.230 nan 0.000 0.417 311 L N 5.938 127.036 121.223 -0.207 0.000 2.295 311 L HA 0.602 4.941 4.340 -0.001 0.000 0.285 311 L C -0.834 175.979 176.870 -0.095 0.000 1.035 311 L CA -0.936 53.807 54.840 -0.161 0.000 0.806 311 L CB 1.820 43.690 42.059 -0.315 0.000 1.214 311 L HN 0.313 nan 8.230 nan 0.000 0.426 312 V N 4.997 124.902 119.914 -0.014 0.000 2.407 312 V HA 0.452 4.572 4.120 -0.001 0.000 0.291 312 V C 0.062 176.223 176.094 0.111 0.000 1.018 312 V CA -0.337 61.989 62.300 0.043 0.000 0.842 312 V CB 1.907 33.752 31.823 0.037 0.000 0.996 312 V HN 0.522 nan 8.190 nan 0.000 0.426 313 I N 6.313 126.990 120.570 0.180 0.000 2.412 313 I HA 0.420 4.589 4.170 -0.001 0.000 0.296 313 I C -2.431 173.827 176.117 0.234 0.000 0.987 313 I CA -2.354 59.080 61.300 0.223 0.000 1.180 313 I CB 2.475 40.618 38.000 0.238 0.000 1.340 313 I HN 0.363 nan 8.210 nan 0.000 0.455 314 P HA 0.025 nan 4.420 nan 0.000 0.265 314 P C -0.271 177.139 177.300 0.184 0.000 1.193 314 P CA 0.192 63.385 63.100 0.156 0.000 0.765 314 P CB 0.540 32.317 31.700 0.129 0.000 0.823 315 D N 2.010 122.495 120.400 0.142 0.000 2.172 315 D HA -0.249 4.390 4.640 -0.001 0.000 0.196 315 D C 1.712 178.099 176.300 0.146 0.000 0.999 315 D CA 1.365 55.441 54.000 0.127 0.000 0.856 315 D CB -0.037 40.803 40.800 0.067 0.000 0.934 315 D HN 0.586 nan 8.370 nan 0.000 0.453 316 E N 0.462 120.736 120.200 0.124 0.000 2.274 316 E HA -0.164 4.186 4.350 -0.001 0.000 0.194 316 E C 0.699 177.379 176.600 0.133 0.000 0.996 316 E CA 1.000 57.467 56.400 0.111 0.000 0.840 316 E CB 0.001 29.752 29.700 0.085 0.000 0.772 316 E HN 0.364 nan 8.360 nan 0.000 0.491 317 D N -0.088 120.411 120.400 0.164 0.000 2.366 317 D HA -0.035 4.605 4.640 -0.001 0.000 0.205 317 D C -0.009 176.425 176.300 0.224 0.000 1.022 317 D CA -0.077 54.025 54.000 0.169 0.000 0.868 317 D CB -0.242 40.649 40.800 0.153 0.000 0.953 317 D HN 0.121 nan 8.370 nan 0.000 0.514 318 Y N 1.370 121.763 120.300 0.155 0.000 2.802 318 Y HA 0.186 4.735 4.550 -0.001 0.000 0.333 318 Y C 1.565 177.565 175.900 0.166 0.000 1.244 318 Y CA 1.571 59.797 58.100 0.211 0.000 1.558 318 Y CB 0.263 38.824 38.460 0.168 0.000 1.233 318 Y HN 0.213 nan 8.280 nan 0.000 0.547 319 G N 3.906 112.680 108.800 -0.043 0.000 2.391 319 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.204 319 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.204 319 G C 0.275 175.191 174.900 0.027 0.000 1.012 319 G CA -0.228 44.822 45.100 -0.083 0.000 0.651 319 G HN 0.537 nan 8.290 nan 0.000 0.494 320 K N 2.491 122.967 120.400 0.126 0.000 2.440 320 K HA 0.338 4.657 4.320 -0.001 0.000 0.270 320 K C -2.098 174.625 176.600 0.204 0.000 0.980 320 K CA -0.537 55.833 56.287 0.137 0.000 0.953 320 K CB 0.503 33.083 32.500 0.133 0.000 0.925 320 K HN 0.209 nan 8.250 nan 0.000 0.497 321 P HA 0.047 nan 4.420 nan 0.000 0.271 321 P C -0.587 176.923 177.300 0.351 0.000 1.216 321 P CA 0.143 63.402 63.100 0.265 0.000 0.771 321 P CB 0.314 32.167 31.700 0.257 0.000 0.864 322 I N -0.730 119.992 120.570 0.254 0.000 2.797 322 I HA 0.506 4.676 4.170 -0.001 0.000 0.307 322 I C 0.087 176.076 176.117 -0.212 0.000 1.033 322 I CA -1.348 60.045 61.300 0.153 0.000 1.071 322 I CB 1.705 39.647 38.000 -0.097 0.000 1.255 322 I HN 0.139 nan 8.210 nan 0.000 0.445 323 N N 3.588 122.104 118.700 -0.306 0.000 2.458 323 N HA -0.018 4.722 4.740 -0.001 0.000 0.258 323 N C 0.882 176.178 175.510 -0.357 0.000 1.219 323 N CA 0.036 52.667 53.050 -0.697 0.000 0.902 323 N CB 1.164 39.521 38.487 -0.217 0.000 1.076 323 N HN 0.904 nan 8.380 nan 0.000 0.455 324 L N 3.706 124.693 121.223 -0.394 0.000 2.021 324 L HA -0.250 4.090 4.340 -0.001 0.000 0.215 324 L C 1.771 178.673 176.870 0.054 0.000 1.074 324 L CA 1.660 56.411 54.840 -0.149 0.000 0.760 324 L CB -0.198 41.773 42.059 -0.146 0.000 0.889 324 L HN 0.637 nan 8.230 nan 0.000 0.433 325 M N -0.908 118.697 119.600 0.009 0.000 2.132 325 M HA -0.114 4.366 4.480 -0.001 0.000 0.263 325 M C 2.389 178.719 176.300 0.051 0.000 1.065 325 M CA 1.411 56.742 55.300 0.053 0.000 1.122 325 M CB -1.662 30.957 32.600 0.031 0.000 1.365 325 M HN 0.178 nan 8.290 nan 0.000 0.411 326 S N -0.144 115.568 115.700 0.021 0.000 2.382 326 S HA -0.181 4.289 4.470 -0.001 0.000 0.228 326 S C 1.561 176.110 174.600 -0.084 0.000 1.027 326 S CA 1.195 59.367 58.200 -0.046 0.000 0.991 326 S CB -0.532 62.615 63.200 -0.088 0.000 0.823 326 S HN 0.662 nan 8.310 nan 0.000 0.469 327 W N 2.471 123.644 121.300 -0.211 0.000 2.354 327 W HA -0.057 4.602 4.660 -0.001 0.000 0.315 327 W C 2.304 178.791 176.519 -0.054 0.000 1.206 327 W CA 1.422 58.672 57.345 -0.158 0.000 1.290 327 W CB -0.944 28.460 29.460 -0.093 0.000 1.152 327 W HN 0.250 nan 8.180 nan 0.000 0.489 328 G N -0.248 108.687 108.800 0.224 0.000 2.471 328 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.219 328 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.219 328 G C 1.330 176.175 174.900 -0.091 0.000 1.125 328 G CA 1.032 46.147 45.100 0.024 0.000 0.775 328 G HN 0.304 nan 8.290 nan 0.000 0.548 329 V N 0.553 120.420 119.914 -0.078 0.000 3.235 329 V HA 0.206 4.325 4.120 -0.001 0.000 0.259 329 V C 1.146 177.150 176.094 -0.151 0.000 1.133 329 V CA 0.459 62.705 62.300 -0.091 0.000 1.128 329 V CB 0.004 31.794 31.823 -0.056 0.000 0.757 329 V HN 0.189 nan 8.190 nan 0.000 0.469 330 S N 1.100 116.667 115.700 -0.222 0.000 2.565 330 S HA 0.174 4.643 4.470 -0.001 0.000 0.276 330 S C 0.587 175.010 174.600 -0.294 0.000 1.326 330 S CA -0.315 57.711 58.200 -0.290 0.000 1.045 330 S CB 1.122 64.111 63.200 -0.352 0.000 0.918 330 S HN 0.492 nan 8.310 nan 0.000 0.505 331 D N 1.018 121.202 120.400 -0.361 0.000 2.346 331 D HA 0.124 4.763 4.640 -0.001 0.000 0.206 331 D C 0.189 176.232 176.300 -0.428 0.000 1.001 331 D CA 0.669 54.509 54.000 -0.268 0.000 0.871 331 D CB 0.123 40.691 40.800 -0.388 0.000 0.943 331 D HN 0.373 nan 8.370 nan 0.000 0.518 332 N N -0.603 117.825 118.700 -0.453 0.000 3.049 332 N HA 0.085 4.824 4.740 -0.001 0.000 0.244 332 N C -2.084 173.271 175.510 -0.259 0.000 1.203 332 N CA -0.351 52.496 53.050 -0.338 0.000 0.945 332 N CB 1.582 40.004 38.487 -0.109 0.000 1.616 332 N HN -0.351 nan 8.380 nan 0.000 0.505 333 V N 3.632 123.468 119.914 -0.129 0.000 2.443 333 V HA 0.606 4.725 4.120 -0.001 0.000 0.293 333 V C 0.390 176.600 176.094 0.195 0.000 1.021 333 V CA -0.692 61.584 62.300 -0.041 0.000 0.848 333 V CB 0.922 32.688 31.823 -0.095 0.000 0.998 333 V HN 0.633 nan 8.190 nan 0.000 0.424 334 I N 1.429 122.088 120.570 0.147 0.000 3.264 334 I HA 0.740 4.909 4.170 -0.001 0.000 0.309 334 I C -0.370 175.872 176.117 0.209 0.000 1.099 334 I CA -1.239 60.163 61.300 0.169 0.000 0.989 334 I CB 2.118 40.124 38.000 0.010 0.000 1.250 334 I HN 0.341 nan 8.210 nan 0.000 0.478 335 K N 1.192 121.588 120.400 -0.007 0.000 2.098 335 K HA 0.356 4.675 4.320 -0.001 0.000 0.261 335 K C 0.659 177.287 176.600 0.047 0.000 0.987 335 K CA -0.898 55.388 56.287 -0.002 0.000 0.916 335 K CB 1.093 33.464 32.500 -0.215 0.000 1.039 335 K HN 0.563 nan 8.250 nan 0.000 0.455 336 M N 1.296 120.945 119.600 0.083 0.000 2.106 336 M HA -0.197 4.283 4.480 -0.001 0.000 0.259 336 M C 2.023 178.362 176.300 0.064 0.000 1.068 336 M CA 2.094 57.443 55.300 0.082 0.000 1.100 336 M CB -1.196 31.459 32.600 0.092 0.000 1.351 336 M HN 0.797 nan 8.290 nan 0.000 0.404 337 S N -0.654 115.070 115.700 0.041 0.000 2.442 337 S HA -0.166 4.303 4.470 -0.001 0.000 0.236 337 S C 1.613 176.235 174.600 0.038 0.000 1.007 337 S CA 0.923 59.144 58.200 0.034 0.000 0.965 337 S CB -0.535 62.674 63.200 0.016 0.000 0.773 337 S HN 0.628 nan 8.310 nan 0.000 0.504 338 Q N -0.086 119.734 119.800 0.034 0.000 2.424 338 Q HA 0.245 4.584 4.340 -0.001 0.000 0.204 338 Q C 1.846 177.912 176.000 0.111 0.000 0.933 338 Q CA 0.182 56.020 55.803 0.060 0.000 0.929 338 Q CB -0.231 28.537 28.738 0.051 0.000 1.037 338 Q HN 0.427 nan 8.270 nan 0.000 0.511 339 L N 2.216 123.499 121.223 0.100 0.000 2.012 339 L HA -0.243 4.096 4.340 -0.001 0.000 0.210 339 L C 2.170 179.159 176.870 0.197 0.000 1.073 339 L CA 2.053 56.979 54.840 0.143 0.000 0.748 339 L CB -0.452 41.688 42.059 0.136 0.000 0.891 339 L HN 0.136 nan 8.230 nan 0.000 0.431 340 K N -1.891 118.596 120.400 0.145 0.000 2.152 340 K HA -0.166 4.153 4.320 -0.001 0.000 0.206 340 K C 1.041 177.722 176.600 0.136 0.000 1.048 340 K CA 1.841 58.209 56.287 0.136 0.000 0.933 340 K CB -0.431 32.123 32.500 0.090 0.000 0.721 340 K HN 0.266 nan 8.250 nan 0.000 0.447 341 D N -0.218 120.251 120.400 0.114 0.000 2.349 341 D HA 0.076 4.715 4.640 -0.001 0.000 0.214 341 D C -0.562 175.767 176.300 0.047 0.000 1.063 341 D CA -0.217 53.825 54.000 0.071 0.000 0.847 341 D CB -0.088 40.732 40.800 0.033 0.000 0.933 341 D HN 0.105 nan 8.370 nan 0.000 0.513 342 F N 2.163 122.065 119.950 -0.079 0.000 2.578 342 F HA 0.038 4.564 4.527 -0.001 0.000 0.381 342 F C 0.779 176.391 175.800 -0.313 0.000 1.069 342 F CA -0.416 57.431 58.000 -0.255 0.000 1.231 342 F CB 0.393 39.131 39.000 -0.436 0.000 1.086 342 F HN -0.273 nan 8.300 nan 0.000 0.564 343 N N 6.223 124.438 118.700 -0.807 0.000 2.482 343 N HA 0.053 4.792 4.740 -0.001 0.000 0.242 343 N C 0.271 175.463 175.510 -0.529 0.000 1.100 343 N CA -0.025 52.733 53.050 -0.486 0.000 0.946 343 N CB -0.302 37.956 38.487 -0.382 0.000 1.227 343 N HN 0.549 nan 8.380 nan 0.000 0.508 344 F N 1.620 121.552 119.950 -0.030 0.000 2.546 344 F HA 0.016 4.542 4.527 -0.001 0.000 0.298 344 F C 1.531 177.295 175.800 -0.059 0.000 1.120 344 F CA 0.547 58.580 58.000 0.056 0.000 1.456 344 F CB -0.070 39.023 39.000 0.154 0.000 1.088 344 F HN 0.528 nan 8.300 nan 0.000 0.572 345 N N -0.187 118.540 118.700 0.045 0.000 2.463 345 N HA -0.020 4.720 4.740 -0.001 0.000 0.181 345 N C 0.225 175.689 175.510 -0.077 0.000 1.078 345 N CA 0.514 53.563 53.050 -0.003 0.000 0.902 345 N CB 0.079 38.564 38.487 -0.003 0.000 0.970 345 N HN 0.124 nan 8.380 nan 0.000 0.451 346 K N 0.950 121.256 120.400 -0.156 0.000 3.206 346 K HA 0.207 4.527 4.320 -0.001 0.000 0.180 346 K C -2.711 173.723 176.600 -0.276 0.000 1.088 346 K CA -1.284 54.891 56.287 -0.186 0.000 0.872 346 K CB 1.402 33.796 32.500 -0.177 0.000 0.976 346 K HN 0.040 nan 8.250 nan 0.000 0.564 347 P HA 0.138 nan 4.420 nan 0.000 0.271 347 P C -0.527 176.612 177.300 -0.268 0.000 1.226 347 P CA -0.292 62.498 63.100 -0.516 0.000 0.765 347 P CB 0.993 31.974 31.700 -1.198 0.000 0.835 348 R N 2.147 122.624 120.500 -0.038 0.000 2.892 348 R HA 0.573 4.913 4.340 -0.001 0.000 0.265 348 R C -0.713 175.743 176.300 0.259 0.000 1.025 348 R CA -1.029 55.131 56.100 0.099 0.000 0.982 348 R CB 0.628 30.943 30.300 0.025 0.000 1.185 348 R HN 0.401 nan 8.270 nan 0.000 0.484 349 F N 0.930 120.920 119.950 0.068 0.000 2.399 349 F HA 0.464 4.990 4.527 -0.001 0.000 0.342 349 F C -0.487 175.255 175.800 -0.097 0.000 1.106 349 F CA 0.254 58.240 58.000 -0.024 0.000 1.196 349 F CB 0.894 39.820 39.000 -0.123 0.000 1.163 349 F HN 0.394 nan 8.300 nan 0.000 0.547 350 D N 4.154 123.797 120.400 -1.263 0.000 2.706 350 D HA 0.259 4.898 4.640 -0.001 0.000 0.225 350 D C -1.420 174.294 176.300 -0.977 0.000 1.241 350 D CA -0.418 53.056 54.000 -0.877 0.000 0.784 350 D CB 1.097 41.738 40.800 -0.266 0.000 1.521 350 D HN 0.326 nan 8.370 nan 0.000 0.461 351 F N 1.599 121.304 119.950 -0.408 0.000 2.382 351 F HA 0.245 4.771 4.527 -0.001 0.000 0.331 351 F C 0.317 176.136 175.800 0.032 0.000 1.121 351 F CA -0.663 57.233 58.000 -0.173 0.000 1.183 351 F CB 0.636 39.686 39.000 0.083 0.000 1.207 351 F HN 0.269 nan 8.300 nan 0.000 0.555 352 Y N 2.733 123.167 120.300 0.225 0.000 2.496 352 Y HA 0.093 4.643 4.550 -0.001 0.000 0.334 352 Y C 0.182 176.204 175.900 0.202 0.000 1.080 352 Y CA -1.113 57.089 58.100 0.169 0.000 1.355 352 Y CB 0.104 38.658 38.460 0.156 0.000 1.193 352 Y HN 0.526 nan 8.280 nan 0.000 0.523 353 E N 5.521 125.684 120.200 -0.062 0.000 1.842 353 E HA 0.371 4.720 4.350 -0.001 0.000 0.278 353 E C 0.070 176.277 176.600 -0.656 0.000 1.171 353 E CA 0.108 56.418 56.400 -0.150 0.000 1.127 353 E CB -0.315 29.459 29.700 0.123 0.000 1.100 353 E HN 0.904 nan 8.360 nan 0.000 0.456 354 G N 0.454 108.708 108.800 -0.910 0.000 2.488 354 G HA2 0.509 4.468 3.960 -0.001 0.000 0.301 354 G HA3 0.509 4.468 3.960 -0.001 0.000 0.301 354 G C -1.501 173.167 174.900 -0.387 0.000 1.339 354 G CA -0.458 44.072 45.100 -0.950 0.000 0.803 354 G HN 0.352 nan 8.290 nan 0.000 0.482 355 A N -1.078 121.668 122.820 -0.123 0.000 2.293 355 A HA 0.813 5.133 4.320 -0.001 0.000 0.302 355 A C 0.026 177.651 177.584 0.069 0.000 1.119 355 A CA -0.053 51.971 52.037 -0.023 0.000 0.823 355 A CB 1.313 20.315 19.000 0.003 0.000 1.097 355 A HN 2.201 nan 8.150 nan 0.000 0.491 356 V N 2.264 122.129 119.914 -0.081 0.000 2.525 356 V HA 0.702 4.821 4.120 -0.001 0.000 0.299 356 V C -0.778 175.239 176.094 -0.128 0.000 1.034 356 V CA -0.780 61.421 62.300 -0.164 0.000 0.863 356 V CB 0.662 32.184 31.823 -0.501 0.000 0.999 356 V HN 1.125 nan 8.190 nan 0.000 0.423 357 Y N 0.000 120.260 120.300 -0.066 0.000 2.660 357 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 357 Y CA 0.000 58.069 58.100 -0.052 0.000 1.940 357 Y CB 0.000 38.450 38.460 -0.017 0.000 1.050 357 Y HN 0.000 nan 8.280 nan 0.000 0.758