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 3ack_1_A DATA FIRST_RESID 231 DATA SEQUENCE KPWWEDEWEV PRETLKLVER LGAGQFGEVW MGYYNGHTKV AVKSLKQGSM DATA SEQUENCE SPDAFLAEAN LMKQLQHQRL VRLYAVVTQE PIYIITEYME NGSLVDFLKT DATA SEQUENCE PSGIKLTINK LLDMAAQIAE GMAFIEERNY IHRDLRAANI LVSDTLSCKI DATA SEQUENCE ADFGLARLIE DNEXTAREGA KFPIKWTAPE AINYGTFTIK SDVWSFGILL DATA SEQUENCE TEIVTHGRIP YPGMTNPEVI QNLERGYRMV RPDNCPEELY QLMRLCWKER DATA SEQUENCE PEDRPTFDYL RSVLEDFFTA TE 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 231 K HA 0.000 nan 4.320 nan 0.000 0.191 231 K C 0.000 176.464 176.600 -0.226 0.000 0.988 231 K CA 0.000 56.208 56.287 -0.132 0.000 0.838 231 K CB 0.000 32.443 32.500 -0.094 0.000 1.064 232 P HA 0.078 nan 4.420 nan 0.000 0.275 232 P C 0.919 177.788 177.300 -0.718 0.000 1.228 232 P CA -0.575 62.048 63.100 -0.796 0.000 0.786 232 P CB 0.221 30.877 31.700 -1.739 0.000 0.927 233 W N 2.167 123.241 121.300 -0.377 0.000 2.331 233 W HA -0.187 4.471 4.660 -0.005 0.000 0.291 233 W C 0.830 177.334 176.519 -0.025 0.000 1.214 233 W CA 0.944 58.227 57.345 -0.103 0.000 1.228 233 W CB -1.471 28.012 29.460 0.037 0.000 1.135 233 W HN 0.540 nan 8.180 nan 0.000 0.537 234 W N 1.565 122.294 121.300 -0.953 0.000 3.077 234 W HA 0.296 4.953 4.660 -0.004 0.000 0.245 234 W C 1.304 177.627 176.519 -0.326 0.000 1.316 234 W CA 0.938 57.732 57.345 -0.918 0.000 1.537 234 W CB -1.006 27.674 29.460 -1.300 0.000 1.131 234 W HN 0.010 nan 8.180 nan 0.000 0.695 235 E N -0.430 119.534 120.200 -0.393 0.000 2.603 235 E HA -0.041 4.307 4.350 -0.004 0.000 0.224 235 E C -0.354 176.173 176.600 -0.123 0.000 0.896 235 E CA -0.193 56.069 56.400 -0.230 0.000 1.224 235 E CB 0.144 29.624 29.700 -0.366 0.000 1.206 235 E HN -0.062 nan 8.360 nan 0.000 0.576 236 D N 1.794 122.150 120.400 -0.073 0.000 2.343 236 D HA -0.055 4.583 4.640 -0.004 0.000 0.255 236 D C 1.245 177.577 176.300 0.052 0.000 1.187 236 D CA 0.207 54.236 54.000 0.048 0.000 0.875 236 D CB 0.973 41.859 40.800 0.143 0.000 1.136 236 D HN 0.089 nan 8.370 nan 0.000 0.469 237 E N 3.620 123.783 120.200 -0.061 0.000 2.338 237 E HA -0.166 4.181 4.350 -0.004 0.000 0.197 237 E C 1.122 177.548 176.600 -0.291 0.000 1.007 237 E CA 0.636 56.884 56.400 -0.253 0.000 0.849 237 E CB -0.147 29.255 29.700 -0.497 0.000 0.774 237 E HN 0.671 nan 8.360 nan 0.000 0.506 238 W N 1.737 123.045 121.300 0.013 0.000 2.863 238 W HA 0.158 4.816 4.660 -0.003 0.000 0.258 238 W C 0.559 177.125 176.519 0.078 0.000 1.298 238 W CA -0.296 57.061 57.345 0.019 0.000 1.451 238 W CB 0.113 29.580 29.460 0.012 0.000 1.107 238 W HN 0.085 nan 8.180 nan 0.000 0.641 239 E N 1.778 122.150 120.200 0.286 0.000 2.366 239 E HA 0.179 4.526 4.350 -0.004 0.000 0.266 239 E C -0.287 176.460 176.600 0.244 0.000 1.015 239 E CA 0.153 56.717 56.400 0.274 0.000 0.906 239 E CB 0.803 30.704 29.700 0.335 0.000 0.979 239 E HN -0.099 nan 8.360 nan 0.000 0.443 240 V N 2.171 122.234 119.914 0.249 0.000 2.914 240 V HA 0.731 4.848 4.120 -0.004 0.000 0.314 240 V C -2.461 173.757 176.094 0.206 0.000 1.084 240 V CA -2.680 59.778 62.300 0.263 0.000 0.963 240 V CB 1.524 33.576 31.823 0.381 0.000 1.025 240 V HN 0.598 nan 8.190 nan 0.000 0.432 241 P HA 0.286 nan 4.420 nan 0.000 0.268 241 P C 0.427 177.789 177.300 0.104 0.000 1.205 241 P CA -0.147 63.018 63.100 0.108 0.000 0.771 241 P CB 0.547 32.303 31.700 0.092 0.000 0.858 242 R N 2.111 122.643 120.500 0.053 0.000 2.237 242 R HA -0.150 4.188 4.340 -0.004 0.000 0.219 242 R C 0.800 177.138 176.300 0.064 0.000 1.080 242 R CA 1.316 57.459 56.100 0.072 0.000 0.995 242 R CB 0.065 30.357 30.300 -0.013 0.000 0.875 242 R HN 0.425 nan 8.270 nan 0.000 0.462 243 E N -0.681 119.536 120.200 0.028 0.000 2.268 243 E HA -0.100 4.247 4.350 -0.004 0.000 0.195 243 E C 1.659 178.242 176.600 -0.028 0.000 0.995 243 E CA 1.608 58.008 56.400 -0.001 0.000 0.836 243 E CB -0.060 29.634 29.700 -0.010 0.000 0.763 243 E HN 0.445 nan 8.360 nan 0.000 0.491 244 T N -1.761 112.776 114.554 -0.029 0.000 3.113 244 T HA 0.053 4.400 4.350 -0.004 0.000 0.263 244 T C 0.615 175.236 174.700 -0.131 0.000 1.143 244 T CA 0.248 62.245 62.100 -0.171 0.000 1.090 244 T CB -0.119 68.588 68.868 -0.268 0.000 0.922 244 T HN -0.057 nan 8.240 nan 0.000 0.521 245 L N 0.783 122.010 121.223 0.008 0.000 2.334 245 L HA 0.591 4.929 4.340 -0.004 0.000 0.276 245 L C -0.122 176.742 176.870 -0.011 0.000 1.014 245 L CA -0.953 53.907 54.840 0.035 0.000 0.815 245 L CB 2.069 44.182 42.059 0.092 0.000 1.268 245 L HN -0.044 nan 8.230 nan 0.000 0.428 246 K N 3.217 123.607 120.400 -0.017 0.000 2.545 246 K HA 0.436 4.753 4.320 -0.004 0.000 0.252 246 K C -1.560 175.002 176.600 -0.064 0.000 0.948 246 K CA -0.826 55.440 56.287 -0.036 0.000 0.827 246 K CB 1.364 33.867 32.500 0.005 0.000 1.128 246 K HN 0.332 nan 8.250 nan 0.000 0.429 247 L N 4.880 125.996 121.223 -0.178 0.000 2.315 247 L HA 0.121 4.459 4.340 -0.004 0.000 0.283 247 L C 0.928 177.784 176.870 -0.024 0.000 1.089 247 L CA 0.256 54.960 54.840 -0.228 0.000 0.833 247 L CB 1.171 42.756 42.059 -0.789 0.000 1.170 247 L HN 0.510 nan 8.230 nan 0.000 0.442 248 V N 1.494 121.502 119.914 0.158 0.000 2.690 248 V HA 0.163 4.281 4.120 -0.004 0.000 0.240 248 V C 0.591 176.873 176.094 0.313 0.000 1.078 248 V CA 0.359 62.775 62.300 0.192 0.000 1.102 248 V CB 0.144 32.042 31.823 0.125 0.000 0.800 248 V HN 0.821 nan 8.190 nan 0.000 0.479 249 E N 0.625 121.026 120.200 0.335 0.000 2.260 249 E HA 0.341 4.688 4.350 -0.004 0.000 0.266 249 E C -0.583 175.934 176.600 -0.140 0.000 0.887 249 E CA -0.677 55.797 56.400 0.124 0.000 0.777 249 E CB 1.653 31.373 29.700 0.033 0.000 1.205 249 E HN 0.208 nan 8.360 nan 0.000 0.414 250 R N 4.933 124.986 120.500 -0.745 0.000 2.316 250 R HA 0.183 4.521 4.340 -0.004 0.000 0.314 250 R C 0.650 176.620 176.300 -0.550 0.000 1.069 250 R CA 0.107 55.441 56.100 -1.277 0.000 0.959 250 R CB 0.473 29.797 30.300 -1.627 0.000 0.987 250 R HN 0.671 nan 8.270 nan 0.000 0.446 251 L N 2.859 123.849 121.223 -0.388 0.000 2.416 251 L HA 0.321 4.658 4.340 -0.004 0.000 0.216 251 L C 1.025 177.798 176.870 -0.163 0.000 1.098 251 L CA 0.262 54.993 54.840 -0.181 0.000 0.840 251 L CB 0.500 42.519 42.059 -0.067 0.000 0.981 251 L HN 0.763 nan 8.230 nan 0.000 0.462 252 G N -0.436 108.240 108.800 -0.208 0.000 2.702 252 G HA2 0.664 4.621 3.960 -0.004 0.000 0.296 252 G HA3 0.664 4.621 3.960 -0.004 0.000 0.296 252 G C -2.040 172.788 174.900 -0.120 0.000 1.463 252 G CA 0.054 45.078 45.100 -0.127 0.000 0.890 252 G HN -0.001 nan 8.290 nan 0.000 0.534 253 A N -0.245 122.531 122.820 -0.073 0.000 2.455 253 A HA 1.025 5.342 4.320 -0.004 0.000 0.300 253 A C 0.149 177.723 177.584 -0.017 0.000 1.040 253 A CA 0.094 52.110 52.037 -0.035 0.000 0.697 253 A CB 1.929 20.901 19.000 -0.046 0.000 1.265 253 A HN 2.143 nan 8.150 nan 0.000 0.407 254 G N -0.703 108.098 108.800 0.001 0.000 2.827 254 G HA2 0.441 4.398 3.960 -0.004 0.000 0.296 254 G HA3 0.441 4.398 3.960 -0.004 0.000 0.296 254 G C 0.351 175.191 174.900 -0.099 0.000 1.362 254 G CA 0.239 45.321 45.100 -0.030 0.000 0.809 254 G HN 0.748 nan 8.290 nan 0.000 0.522 255 Q N -1.350 118.290 119.800 -0.266 0.000 2.135 255 Q HA -0.075 4.262 4.340 -0.004 0.000 0.204 255 Q C 1.195 176.895 176.000 -0.501 0.000 0.981 255 Q CA 1.936 57.420 55.803 -0.531 0.000 0.856 255 Q CB -0.166 27.976 28.738 -0.993 0.000 0.902 255 Q HN 0.457 nan 8.270 nan 0.000 0.425 256 F N -1.277 118.706 119.950 0.054 0.000 2.678 256 F HA 0.439 4.964 4.527 -0.005 0.000 0.305 256 F C 0.880 176.730 175.800 0.083 0.000 1.090 256 F CA 0.379 58.422 58.000 0.071 0.000 1.272 256 F CB 1.248 40.313 39.000 0.108 0.000 1.060 256 F HN 0.144 nan 8.300 nan 0.000 0.576 257 G N -0.093 108.822 108.800 0.192 0.000 2.320 257 G HA2 0.169 4.126 3.960 -0.004 0.000 0.274 257 G HA3 0.169 4.126 3.960 -0.004 0.000 0.274 257 G C -1.447 173.555 174.900 0.170 0.000 1.324 257 G CA -1.042 44.162 45.100 0.174 0.000 0.957 257 G HN 0.021 nan 8.290 nan 0.000 0.481 258 E N -1.680 118.649 120.200 0.214 0.000 2.339 258 E HA 0.680 5.027 4.350 -0.004 0.000 0.262 258 E C -1.139 175.591 176.600 0.216 0.000 0.934 258 E CA -0.997 55.516 56.400 0.189 0.000 0.802 258 E CB 2.942 32.816 29.700 0.291 0.000 1.275 258 E HN 0.411 nan 8.360 nan 0.000 0.427 259 V N 1.439 121.400 119.914 0.078 0.000 2.525 259 V HA 0.359 4.476 4.120 -0.004 0.000 0.299 259 V C -1.395 174.695 176.094 -0.007 0.000 1.034 259 V CA -0.842 61.519 62.300 0.102 0.000 0.863 259 V CB 0.681 32.534 31.823 0.050 0.000 0.999 259 V HN 0.594 nan 8.190 nan 0.000 0.423 260 W N 3.971 125.263 121.300 -0.015 0.000 2.706 260 W HA 0.708 5.365 4.660 -0.005 0.000 0.346 260 W C 0.050 176.554 176.519 -0.026 0.000 1.071 260 W CA -0.808 56.517 57.345 -0.033 0.000 1.206 260 W CB 1.736 31.145 29.460 -0.084 0.000 1.413 260 W HN 0.321 nan 8.180 nan 0.000 0.542 261 M N 2.720 122.433 119.600 0.188 0.000 2.233 261 M HA 0.641 5.119 4.480 -0.004 0.000 0.355 261 M C -0.191 176.046 176.300 -0.105 0.000 1.191 261 M CA 0.361 55.644 55.300 -0.028 0.000 1.101 261 M CB 0.379 32.884 32.600 -0.158 0.000 1.592 261 M HN 0.668 nan 8.290 nan 0.000 0.461 262 G N 3.663 112.284 108.800 -0.298 0.000 2.749 262 G HA2 0.629 4.586 3.960 -0.004 0.000 0.300 262 G HA3 0.629 4.586 3.960 -0.004 0.000 0.300 262 G C -2.395 172.200 174.900 -0.509 0.000 1.352 262 G CA -0.408 44.522 45.100 -0.283 0.000 0.789 262 G HN 0.607 nan 8.290 nan 0.000 0.509 263 Y N -0.839 119.405 120.300 -0.093 0.000 2.425 263 Y HA 0.526 5.073 4.550 -0.004 0.000 0.344 263 Y C -0.895 174.989 175.900 -0.026 0.000 0.969 263 Y CA -0.705 57.350 58.100 -0.076 0.000 1.052 263 Y CB 2.408 40.811 38.460 -0.094 0.000 1.215 263 Y HN 0.612 nan 8.280 nan 0.000 0.451 264 Y N 3.460 123.784 120.300 0.041 0.000 2.326 264 Y HA 0.275 4.823 4.550 -0.004 0.000 0.337 264 Y C 0.467 176.433 175.900 0.111 0.000 1.023 264 Y CA -0.789 57.339 58.100 0.045 0.000 1.143 264 Y CB 0.516 38.967 38.460 -0.015 0.000 1.183 264 Y HN 0.860 nan 8.280 nan 0.000 0.485 265 N N 4.545 122.949 118.700 -0.494 0.000 2.716 265 N HA -0.291 4.447 4.740 -0.004 0.000 0.250 265 N C 0.911 176.352 175.510 -0.116 0.000 1.033 265 N CA 0.537 53.396 53.050 -0.318 0.000 0.727 265 N CB -0.974 37.331 38.487 -0.303 0.000 0.950 265 N HN 1.229 nan 8.380 nan 0.000 0.541 266 G N -1.144 107.560 108.800 -0.159 0.000 2.458 266 G HA2 -0.399 3.558 3.960 -0.004 0.000 0.237 266 G HA3 -0.399 3.558 3.960 -0.004 0.000 0.237 266 G C 0.475 175.051 174.900 -0.540 0.000 1.113 266 G CA 0.963 45.834 45.100 -0.382 0.000 0.655 266 G HN 0.657 nan 8.290 nan 0.000 0.513 267 H N -0.127 118.948 119.070 0.008 0.000 2.855 267 H HA 0.347 4.900 4.556 -0.004 0.000 0.259 267 H C 0.579 176.041 175.328 0.222 0.000 0.972 267 H CA 0.920 56.985 56.048 0.030 0.000 1.213 267 H CB 0.845 30.627 29.762 0.033 0.000 1.451 267 H HN 0.309 nan 8.280 nan 0.000 0.484 268 T N 2.112 116.904 114.554 0.398 0.000 2.832 268 T HA 0.157 4.504 4.350 -0.004 0.000 0.313 268 T C -0.042 174.769 174.700 0.185 0.000 1.035 268 T CA -0.655 61.636 62.100 0.318 0.000 0.950 268 T CB 0.869 69.939 68.868 0.336 0.000 0.984 268 T HN 0.139 nan 8.240 nan 0.000 0.486 269 K N 3.153 123.594 120.400 0.069 0.000 2.491 269 K HA 0.232 4.549 4.320 -0.004 0.000 0.279 269 K C 0.277 176.728 176.600 -0.248 0.000 1.026 269 K CA 0.017 56.097 56.287 -0.344 0.000 1.070 269 K CB 0.163 32.439 32.500 -0.374 0.000 0.887 269 K HN 0.509 nan 8.250 nan 0.000 0.481 270 V N -0.508 119.203 119.914 -0.339 0.000 3.141 270 V HA 0.834 4.951 4.120 -0.004 0.000 0.312 270 V C -0.871 175.189 176.094 -0.057 0.000 1.157 270 V CA -1.250 60.925 62.300 -0.207 0.000 1.041 270 V CB 1.888 33.475 31.823 -0.394 0.000 1.071 270 V HN 0.692 nan 8.190 nan 0.000 0.441 271 A N 1.225 124.099 122.820 0.090 0.000 2.304 271 A HA 0.842 5.159 4.320 -0.004 0.000 0.323 271 A C -0.673 176.949 177.584 0.063 0.000 1.195 271 A CA -0.649 51.481 52.037 0.155 0.000 0.826 271 A CB 1.340 20.456 19.000 0.193 0.000 1.184 271 A HN 1.304 nan 8.150 nan 0.000 0.496 272 V N 3.169 123.121 119.914 0.063 0.000 2.357 272 V HA 0.360 4.478 4.120 -0.004 0.000 0.284 272 V C 0.140 176.290 176.094 0.094 0.000 1.018 272 V CA -0.570 61.728 62.300 -0.003 0.000 0.841 272 V CB 1.426 33.124 31.823 -0.209 0.000 0.991 272 V HN 0.885 nan 8.190 nan 0.000 0.437 273 K N 3.820 124.303 120.400 0.138 0.000 2.263 273 K HA 0.533 4.850 4.320 -0.004 0.000 0.272 273 K C -0.010 176.822 176.600 0.386 0.000 1.033 273 K CA -0.218 56.221 56.287 0.253 0.000 0.884 273 K CB 1.015 33.653 32.500 0.230 0.000 1.107 273 K HN 0.804 nan 8.250 nan 0.000 0.460 274 S N 4.131 120.038 115.700 0.344 0.000 2.475 274 S HA 0.362 4.830 4.470 -0.004 0.000 0.298 274 S C -0.498 174.193 174.600 0.151 0.000 1.119 274 S CA -1.102 57.306 58.200 0.348 0.000 1.085 274 S CB 1.320 64.728 63.200 0.348 0.000 1.028 274 S HN 0.569 nan 8.310 nan 0.000 0.489 275 L N 2.438 123.513 121.223 -0.247 0.000 2.290 275 L HA 0.459 4.796 4.340 -0.004 0.000 0.284 275 L C 0.258 177.017 176.870 -0.184 0.000 1.078 275 L CA -0.259 54.251 54.840 -0.551 0.000 0.815 275 L CB 0.640 41.862 42.059 -1.395 0.000 1.162 275 L HN 0.870 nan 8.230 nan 0.000 0.435 276 K N 4.929 125.302 120.400 -0.045 0.000 2.307 276 K HA 0.039 4.356 4.320 -0.004 0.000 0.285 276 K C 0.037 176.622 176.600 -0.026 0.000 1.073 276 K CA 0.022 56.310 56.287 0.001 0.000 0.996 276 K CB 0.109 32.634 32.500 0.043 0.000 0.994 276 K HN 0.785 nan 8.250 nan 0.000 0.452 277 Q N 3.394 123.166 119.800 -0.046 0.000 2.478 277 Q HA -0.127 4.210 4.340 -0.004 0.000 0.323 277 Q C 0.747 176.738 176.000 -0.015 0.000 1.087 277 Q CA 1.597 57.372 55.803 -0.047 0.000 1.056 277 Q CB -0.019 28.692 28.738 -0.045 0.000 1.018 277 Q HN 1.002 nan 8.270 nan 0.000 0.387 278 G N 2.095 110.892 108.800 -0.005 0.000 2.258 278 G HA2 -0.372 3.586 3.960 -0.004 0.000 0.233 278 G HA3 -0.372 3.586 3.960 -0.004 0.000 0.233 278 G C 0.845 175.775 174.900 0.049 0.000 1.006 278 G CA 0.620 45.730 45.100 0.017 0.000 0.620 278 G HN 0.957 nan 8.290 nan 0.000 0.511 279 S N 0.035 115.779 115.700 0.072 0.000 2.399 279 S HA 0.294 4.761 4.470 -0.004 0.000 0.231 279 S C 1.148 175.900 174.600 0.254 0.000 1.022 279 S CA 1.911 60.202 58.200 0.151 0.000 0.983 279 S CB -0.365 62.944 63.200 0.182 0.000 0.803 279 S HN 1.837 nan 8.310 nan 0.000 0.480 280 M N -1.412 118.292 119.600 0.173 0.000 3.147 280 M HA 0.507 4.984 4.480 -0.004 0.000 0.276 280 M C -0.807 175.534 176.300 0.068 0.000 1.211 280 M CA -0.811 54.565 55.300 0.127 0.000 0.820 280 M CB 1.428 34.084 32.600 0.094 0.000 1.621 280 M HN -0.127 nan 8.290 nan 0.000 0.507 281 S N 0.803 116.536 115.700 0.054 0.000 2.505 281 S HA 0.388 4.856 4.470 -0.004 0.000 0.276 281 S C -1.964 172.682 174.600 0.076 0.000 1.274 281 S CA -1.084 57.145 58.200 0.049 0.000 1.053 281 S CB 0.525 63.748 63.200 0.039 0.000 0.919 281 S HN 0.554 nan 8.310 nan 0.000 0.490 282 P HA -0.142 nan 4.420 nan 0.000 0.216 282 P C 0.883 178.260 177.300 0.130 0.000 1.154 282 P CA 1.356 64.500 63.100 0.072 0.000 0.865 282 P CB 0.058 31.775 31.700 0.028 0.000 0.789 283 D N -1.062 119.388 120.400 0.084 0.000 2.144 283 D HA -0.121 4.517 4.640 -0.004 0.000 0.200 283 D C 1.917 178.257 176.300 0.067 0.000 0.978 283 D CA 1.267 55.309 54.000 0.069 0.000 0.833 283 D CB -0.486 40.340 40.800 0.043 0.000 0.961 283 D HN -0.006 nan 8.370 nan 0.000 0.470 284 A N -0.409 122.451 122.820 0.068 0.000 1.898 284 A HA -0.082 4.236 4.320 -0.004 0.000 0.216 284 A C 2.085 179.706 177.584 0.061 0.000 1.181 284 A CA 0.950 53.010 52.037 0.039 0.000 0.620 284 A CB -1.148 17.861 19.000 0.015 0.000 0.819 284 A HN 0.414 nan 8.150 nan 0.000 0.442 285 F N 0.628 120.558 119.950 -0.033 0.000 2.069 285 F HA -0.177 4.347 4.527 -0.005 0.000 0.298 285 F C 1.907 177.704 175.800 -0.006 0.000 1.113 285 F CA 1.976 59.965 58.000 -0.019 0.000 1.214 285 F CB -0.241 38.765 39.000 0.010 0.000 0.978 285 F HN 0.130 nan 8.300 nan 0.000 0.474 286 L N -0.353 120.970 121.223 0.166 0.000 2.291 286 L HA -0.106 4.231 4.340 -0.004 0.000 0.214 286 L C 2.635 179.477 176.870 -0.047 0.000 1.120 286 L CA 0.707 55.582 54.840 0.057 0.000 0.799 286 L CB -0.975 41.159 42.059 0.125 0.000 0.925 286 L HN 0.253 nan 8.230 nan 0.000 0.446 287 A N -0.013 122.783 122.820 -0.040 0.000 2.024 287 A HA -0.275 4.043 4.320 -0.004 0.000 0.220 287 A C 2.270 179.798 177.584 -0.093 0.000 1.164 287 A CA 1.925 53.928 52.037 -0.056 0.000 0.643 287 A CB -0.423 18.554 19.000 -0.039 0.000 0.806 287 A HN 0.514 nan 8.150 nan 0.000 0.451 288 E N -0.212 119.904 120.200 -0.140 0.000 2.072 288 E HA -0.092 4.256 4.350 -0.004 0.000 0.191 288 E C 2.140 178.645 176.600 -0.157 0.000 0.985 288 E CA 0.923 57.238 56.400 -0.142 0.000 0.801 288 E CB -0.233 29.341 29.700 -0.209 0.000 0.750 288 E HN 0.565 nan 8.360 nan 0.000 0.452 289 A N 1.446 124.156 122.820 -0.184 0.000 1.855 289 A HA -0.198 4.119 4.320 -0.004 0.000 0.215 289 A C 1.952 179.378 177.584 -0.264 0.000 1.191 289 A CA 1.538 53.451 52.037 -0.206 0.000 0.613 289 A CB -0.697 18.214 19.000 -0.149 0.000 0.829 289 A HN 0.261 nan 8.150 nan 0.000 0.442 290 N N -0.126 118.455 118.700 -0.197 0.000 2.192 290 N HA -0.163 4.575 4.740 -0.004 0.000 0.188 290 N C 1.592 176.977 175.510 -0.209 0.000 1.013 290 N CA 1.487 54.417 53.050 -0.199 0.000 0.863 290 N CB -0.537 37.886 38.487 -0.107 0.000 0.990 290 N HN 0.541 nan 8.380 nan 0.000 0.430 291 L N 0.288 121.407 121.223 -0.175 0.000 2.156 291 L HA 0.048 4.385 4.340 -0.004 0.000 0.208 291 L C 2.057 178.728 176.870 -0.332 0.000 1.095 291 L CA 0.777 55.521 54.840 -0.160 0.000 0.770 291 L CB -0.056 41.960 42.059 -0.071 0.000 0.914 291 L HN 0.087 nan 8.230 nan 0.000 0.439 292 M N -0.983 118.380 119.600 -0.395 0.000 2.394 292 M HA -0.167 4.311 4.480 -0.004 0.000 0.264 292 M C 1.930 177.950 176.300 -0.465 0.000 1.073 292 M CA 1.301 56.298 55.300 -0.505 0.000 1.111 292 M CB -0.123 32.226 32.600 -0.419 0.000 1.401 292 M HN 0.102 nan 8.290 nan 0.000 0.448 293 K N 0.024 120.108 120.400 -0.525 0.000 2.209 293 K HA -0.127 4.190 4.320 -0.004 0.000 0.204 293 K C 1.945 178.373 176.600 -0.287 0.000 1.048 293 K CA 0.859 56.778 56.287 -0.615 0.000 0.940 293 K CB 0.013 32.035 32.500 -0.796 0.000 0.729 293 K HN 0.369 nan 8.250 nan 0.000 0.451 294 Q N -0.080 119.567 119.800 -0.255 0.000 2.376 294 Q HA 0.102 4.439 4.340 -0.004 0.000 0.206 294 Q C 0.504 176.373 176.000 -0.218 0.000 0.921 294 Q CA 0.581 56.284 55.803 -0.167 0.000 0.911 294 Q CB 0.562 29.237 28.738 -0.105 0.000 1.032 294 Q HN 0.280 nan 8.270 nan 0.000 0.510 295 L N 2.358 123.387 121.223 -0.323 0.000 2.426 295 L HA 0.301 4.638 4.340 -0.004 0.000 0.255 295 L C -0.556 176.248 176.870 -0.109 0.000 1.080 295 L CA -0.108 54.588 54.840 -0.240 0.000 0.960 295 L CB 0.737 42.465 42.059 -0.550 0.000 1.326 295 L HN -0.099 nan 8.230 nan 0.000 0.441 296 Q N 2.632 122.452 119.800 0.033 0.000 2.322 296 Q HA 0.542 4.879 4.340 -0.004 0.000 0.265 296 Q C -0.992 174.884 176.000 -0.206 0.000 0.985 296 Q CA -0.594 55.173 55.803 -0.060 0.000 0.849 296 Q CB 2.692 31.419 28.738 -0.019 0.000 1.274 296 Q HN 0.363 nan 8.270 nan 0.000 0.449 297 H N 1.079 119.912 119.070 -0.395 0.000 3.043 297 H HA 0.037 4.591 4.556 -0.004 0.000 0.317 297 H C -0.174 174.973 175.328 -0.303 0.000 1.321 297 H CA -0.301 55.400 56.048 -0.579 0.000 1.243 297 H CB 1.567 30.611 29.762 -1.197 0.000 1.924 297 H HN 0.617 nan 8.280 nan 0.000 0.527 298 Q N 1.257 120.733 119.800 -0.540 0.000 2.181 298 Q HA -0.053 4.285 4.340 -0.004 0.000 0.205 298 Q C 1.334 177.330 176.000 -0.007 0.000 0.980 298 Q CA 1.104 56.769 55.803 -0.230 0.000 0.862 298 Q CB 0.220 28.788 28.738 -0.282 0.000 0.905 298 Q HN 0.439 nan 8.270 nan 0.000 0.429 299 R N -0.325 120.320 120.500 0.240 0.000 2.317 299 R HA 0.127 4.465 4.340 -0.004 0.000 0.208 299 R C -0.077 176.277 176.300 0.091 0.000 0.914 299 R CA 0.026 56.210 56.100 0.141 0.000 1.060 299 R CB 0.252 30.621 30.300 0.115 0.000 1.015 299 R HN 0.058 nan 8.270 nan 0.000 0.498 300 L N 0.439 121.725 121.223 0.104 0.000 2.317 300 L HA 0.277 4.614 4.340 -0.004 0.000 0.281 300 L C 0.062 177.003 176.870 0.119 0.000 1.024 300 L CA -0.835 54.099 54.840 0.156 0.000 0.810 300 L CB 1.774 43.933 42.059 0.166 0.000 1.240 300 L HN -0.295 nan 8.230 nan 0.000 0.427 301 V N 3.673 123.697 119.914 0.183 0.000 2.557 301 V HA 0.046 4.164 4.120 -0.004 0.000 0.301 301 V C 0.780 176.934 176.094 0.100 0.000 1.026 301 V CA -0.019 62.360 62.300 0.132 0.000 1.137 301 V CB 0.141 32.050 31.823 0.143 0.000 0.917 301 V HN 0.646 nan 8.190 nan 0.000 0.484 302 R N 3.965 124.504 120.500 0.064 0.000 2.297 302 R HA 0.413 4.750 4.340 -0.004 0.000 0.308 302 R C -0.493 175.848 176.300 0.068 0.000 1.029 302 R CA -0.937 55.187 56.100 0.040 0.000 0.929 302 R CB 1.015 31.344 30.300 0.049 0.000 1.046 302 R HN 0.618 nan 8.270 nan 0.000 0.461 303 L N 4.576 125.803 121.223 0.007 0.000 2.453 303 L HA -0.003 4.334 4.340 -0.004 0.000 0.272 303 L C -0.176 176.807 176.870 0.187 0.000 1.182 303 L CA 0.732 55.586 54.840 0.023 0.000 0.858 303 L CB 0.654 42.589 42.059 -0.208 0.000 1.120 303 L HN 0.754 nan 8.230 nan 0.000 0.474 304 Y N 4.577 124.942 120.300 0.108 0.000 2.558 304 Y HA 0.669 5.216 4.550 -0.005 0.000 0.273 304 Y C 0.477 176.493 175.900 0.193 0.000 1.100 304 Y CA 0.420 58.590 58.100 0.117 0.000 1.276 304 Y CB 0.562 39.039 38.460 0.028 0.000 1.196 304 Y HN 0.812 nan 8.280 nan 0.000 0.527 305 A N -0.431 122.649 122.820 0.433 0.000 2.479 305 A HA 0.517 4.835 4.320 -0.004 0.000 0.297 305 A C -1.939 175.830 177.584 0.309 0.000 0.967 305 A CA -0.232 52.045 52.037 0.399 0.000 0.606 305 A CB -0.197 19.022 19.000 0.364 0.000 1.382 305 A HN 0.516 nan 8.150 nan 0.000 0.457 306 V N -1.808 118.284 119.914 0.296 0.000 2.925 306 V HA 0.905 5.023 4.120 -0.004 0.000 0.311 306 V C -0.798 175.434 176.094 0.230 0.000 1.104 306 V CA -0.842 61.607 62.300 0.248 0.000 0.954 306 V CB 1.670 33.611 31.823 0.197 0.000 1.022 306 V HN 1.354 nan 8.190 nan 0.000 0.427 307 V N 3.194 123.232 119.914 0.206 0.000 2.313 307 V HA 0.382 4.499 4.120 -0.004 0.000 0.278 307 V C 1.163 177.259 176.094 0.003 0.000 1.017 307 V CA 0.456 62.803 62.300 0.078 0.000 0.823 307 V CB 1.059 32.884 31.823 0.003 0.000 1.010 307 V HN 1.117 nan 8.190 nan 0.000 0.443 308 T N 0.648 115.185 114.554 -0.028 0.000 3.278 308 T HA 0.215 4.563 4.350 -0.004 0.000 0.251 308 T C 0.234 174.850 174.700 -0.139 0.000 1.039 308 T CA 0.010 62.087 62.100 -0.038 0.000 0.935 308 T CB -0.017 68.869 68.868 0.030 0.000 1.034 308 T HN 0.577 nan 8.240 nan 0.000 0.575 309 Q N 0.898 120.576 119.800 -0.203 0.000 2.345 309 Q HA 0.304 4.642 4.340 -0.004 0.000 0.268 309 Q C -0.795 175.074 176.000 -0.219 0.000 1.054 309 Q CA -0.731 54.942 55.803 -0.217 0.000 0.835 309 Q CB 1.609 30.187 28.738 -0.268 0.000 1.339 309 Q HN 0.451 nan 8.270 nan 0.000 0.447 310 E N 3.669 123.762 120.200 -0.177 0.000 2.360 310 E HA 0.146 4.494 4.350 -0.004 0.000 0.269 310 E C -2.061 174.414 176.600 -0.209 0.000 1.022 310 E CA -1.432 54.860 56.400 -0.180 0.000 0.887 310 E CB 0.342 29.968 29.700 -0.123 0.000 0.990 310 E HN 0.383 nan 8.360 nan 0.000 0.426 311 P HA 0.142 nan 4.420 nan 0.000 0.276 311 P C -0.120 176.957 177.300 -0.371 0.000 1.235 311 P CA -0.280 62.670 63.100 -0.249 0.000 0.772 311 P CB 0.595 32.204 31.700 -0.150 0.000 0.871 312 I N 3.307 123.727 120.570 -0.249 0.000 2.683 312 I HA 0.006 4.174 4.170 -0.004 0.000 0.286 312 I C 0.273 176.447 176.117 0.094 0.000 1.175 312 I CA 0.328 61.544 61.300 -0.140 0.000 1.429 312 I CB -0.961 36.967 38.000 -0.120 0.000 1.371 312 I HN 0.297 nan 8.210 nan 0.000 0.569 313 Y N 5.813 126.183 120.300 0.117 0.000 2.409 313 Y HA 0.551 5.098 4.550 -0.005 0.000 0.339 313 Y C 0.333 176.393 175.900 0.267 0.000 1.033 313 Y CA -1.573 56.640 58.100 0.189 0.000 1.094 313 Y CB 1.645 40.173 38.460 0.113 0.000 1.210 313 Y HN 0.341 nan 8.280 nan 0.000 0.456 314 I N 5.056 125.890 120.570 0.440 0.000 2.362 314 I HA 0.351 4.518 4.170 -0.004 0.000 0.289 314 I C -0.965 175.257 176.117 0.174 0.000 0.994 314 I CA -0.625 60.819 61.300 0.240 0.000 1.158 314 I CB 1.092 39.141 38.000 0.082 0.000 1.315 314 I HN 0.325 nan 8.210 nan 0.000 0.451 315 I N 5.944 126.618 120.570 0.173 0.000 2.354 315 I HA 0.438 4.605 4.170 -0.004 0.000 0.292 315 I C 0.436 176.645 176.117 0.153 0.000 0.989 315 I CA -0.030 61.348 61.300 0.130 0.000 1.188 315 I CB 1.803 39.887 38.000 0.140 0.000 1.342 315 I HN 0.567 nan 8.210 nan 0.000 0.457 316 T N 0.777 115.392 114.554 0.102 0.000 2.901 316 T HA 0.482 4.829 4.350 -0.004 0.000 0.293 316 T C -0.360 174.410 174.700 0.118 0.000 1.084 316 T CA -1.034 61.145 62.100 0.131 0.000 1.008 316 T CB 1.388 70.314 68.868 0.095 0.000 1.170 316 T HN 0.612 nan 8.240 nan 0.000 0.509 317 E N 0.538 120.832 120.200 0.157 0.000 2.708 317 E HA -0.093 4.254 4.350 -0.004 0.000 0.260 317 E C -1.223 175.439 176.600 0.104 0.000 0.937 317 E CA -0.015 56.469 56.400 0.140 0.000 0.953 317 E CB 0.155 29.920 29.700 0.108 0.000 0.915 317 E HN 0.616 nan 8.360 nan 0.000 0.487 318 Y N 5.661 125.952 120.300 -0.015 0.000 2.336 318 Y HA 0.163 4.710 4.550 -0.004 0.000 0.335 318 Y C -0.393 175.490 175.900 -0.028 0.000 1.046 318 Y CA -0.702 57.375 58.100 -0.038 0.000 1.198 318 Y CB 0.649 39.064 38.460 -0.076 0.000 1.182 318 Y HN 0.419 nan 8.280 nan 0.000 0.502 319 M N 5.718 124.955 119.600 -0.606 0.000 2.061 319 M HA 0.143 4.621 4.480 -0.004 0.000 0.346 319 M C 0.864 176.790 176.300 -0.624 0.000 1.112 319 M CA -0.384 54.649 55.300 -0.445 0.000 1.021 319 M CB 1.088 33.515 32.600 -0.287 0.000 1.530 319 M HN 0.778 nan 8.290 nan 0.000 0.437 320 E N 2.498 122.514 120.200 -0.307 0.000 2.204 320 E HA -0.119 4.228 4.350 -0.004 0.000 0.195 320 E C 0.866 177.391 176.600 -0.127 0.000 0.990 320 E CA 1.502 57.839 56.400 -0.104 0.000 0.821 320 E CB 0.306 30.040 29.700 0.057 0.000 0.750 320 E HN 0.531 nan 8.360 nan 0.000 0.477 321 N N -0.372 118.202 118.700 -0.210 0.000 2.230 321 N HA 0.156 4.893 4.740 -0.004 0.000 0.202 321 N C 0.365 175.784 175.510 -0.151 0.000 1.119 321 N CA 0.744 53.666 53.050 -0.213 0.000 0.851 321 N CB 0.861 39.023 38.487 -0.541 0.000 0.990 321 N HN 0.246 nan 8.380 nan 0.000 0.497 322 G N 0.701 109.391 108.800 -0.183 0.000 2.552 322 G HA2 -0.289 3.668 3.960 -0.004 0.000 0.265 322 G HA3 -0.289 3.668 3.960 -0.004 0.000 0.265 322 G C -0.131 174.720 174.900 -0.081 0.000 1.234 322 G CA -0.070 44.954 45.100 -0.127 0.000 0.944 322 G HN 0.287 nan 8.290 nan 0.000 0.568 323 S N -0.526 115.158 115.700 -0.026 0.000 2.564 323 S HA 0.326 4.793 4.470 -0.004 0.000 0.278 323 S C 1.580 176.215 174.600 0.058 0.000 1.333 323 S CA 0.295 58.492 58.200 -0.004 0.000 1.048 323 S CB 1.027 64.226 63.200 -0.000 0.000 0.900 323 S HN 1.396 nan 8.310 nan 0.000 0.505 324 L N 6.846 128.097 121.223 0.046 0.000 2.083 324 L HA -0.016 4.321 4.340 -0.004 0.000 0.209 324 L C 2.318 179.265 176.870 0.128 0.000 1.083 324 L CA 1.807 56.711 54.840 0.107 0.000 0.752 324 L CB -0.795 41.299 42.059 0.058 0.000 0.899 324 L HN 0.629 nan 8.230 nan 0.000 0.433 325 V N -0.476 119.488 119.914 0.083 0.000 2.407 325 V HA -0.269 3.849 4.120 -0.004 0.000 0.248 325 V C 2.075 178.220 176.094 0.086 0.000 1.055 325 V CA 2.318 64.669 62.300 0.084 0.000 1.049 325 V CB -0.415 31.450 31.823 0.070 0.000 0.662 325 V HN 0.536 nan 8.190 nan 0.000 0.455 326 D N -0.780 119.672 120.400 0.087 0.000 2.137 326 D HA -0.114 4.524 4.640 -0.004 0.000 0.202 326 D C 1.810 178.178 176.300 0.113 0.000 0.970 326 D CA 1.338 55.388 54.000 0.083 0.000 0.837 326 D CB -0.348 40.494 40.800 0.070 0.000 0.981 326 D HN 0.530 nan 8.370 nan 0.000 0.475 327 F N 1.643 121.601 119.950 0.014 0.000 2.134 327 F HA -0.095 4.429 4.527 -0.005 0.000 0.299 327 F C 2.014 177.844 175.800 0.050 0.000 1.097 327 F CA 1.031 59.043 58.000 0.020 0.000 1.264 327 F CB -0.399 38.604 39.000 0.006 0.000 1.001 327 F HN -0.124 nan 8.300 nan 0.000 0.479 328 L N -0.013 121.200 121.223 -0.017 0.000 2.349 328 L HA -0.229 4.108 4.340 -0.004 0.000 0.220 328 L C 1.964 178.828 176.870 -0.009 0.000 1.130 328 L CA 1.363 56.189 54.840 -0.023 0.000 0.791 328 L CB -0.554 41.560 42.059 0.092 0.000 0.918 328 L HN 0.177 nan 8.230 nan 0.000 0.444 329 K N -0.942 119.420 120.400 -0.063 0.000 2.361 329 K HA 0.039 4.357 4.320 -0.004 0.000 0.194 329 K C 0.995 177.523 176.600 -0.119 0.000 1.032 329 K CA 0.189 56.438 56.287 -0.063 0.000 1.048 329 K CB 0.239 32.730 32.500 -0.014 0.000 0.842 329 K HN 0.348 nan 8.250 nan 0.000 0.526 330 T N -1.005 113.435 114.554 -0.191 0.000 2.788 330 T HA 0.110 4.457 4.350 -0.004 0.000 0.287 330 T C -1.990 172.597 174.700 -0.187 0.000 1.007 330 T CA -1.578 60.422 62.100 -0.167 0.000 1.005 330 T CB 0.850 69.624 68.868 -0.157 0.000 1.012 330 T HN -0.257 nan 8.240 nan 0.000 0.530 331 P HA -0.102 nan 4.420 nan 0.000 0.216 331 P C 1.838 179.069 177.300 -0.115 0.000 1.153 331 P CA 1.209 64.251 63.100 -0.097 0.000 0.858 331 P CB -0.172 31.499 31.700 -0.049 0.000 0.789 332 S N -0.567 115.060 115.700 -0.122 0.000 2.348 332 S HA -0.102 4.366 4.470 -0.004 0.000 0.221 332 S C 2.264 176.724 174.600 -0.233 0.000 1.033 332 S CA 1.588 59.730 58.200 -0.098 0.000 1.010 332 S CB -1.620 61.606 63.200 0.043 0.000 0.891 332 S HN 0.270 nan 8.310 nan 0.000 0.442 333 G N 1.815 110.242 108.800 -0.621 0.000 2.469 333 G HA2 -0.211 3.746 3.960 -0.004 0.000 0.219 333 G HA3 -0.211 3.746 3.960 -0.004 0.000 0.219 333 G C 1.303 176.110 174.900 -0.155 0.000 1.150 333 G CA 0.905 45.621 45.100 -0.640 0.000 0.763 333 G HN 0.504 nan 8.290 nan 0.000 0.561 334 I N -0.087 120.360 120.570 -0.206 0.000 2.567 334 I HA -0.088 4.079 4.170 -0.004 0.000 0.257 334 I C 2.318 178.354 176.117 -0.136 0.000 1.184 334 I CA 1.046 62.190 61.300 -0.261 0.000 1.451 334 I CB 0.004 37.852 38.000 -0.253 0.000 1.089 334 I HN 0.121 nan 8.210 nan 0.000 0.441 335 K N 0.454 120.820 120.400 -0.058 0.000 2.404 335 K HA 0.227 4.544 4.320 -0.004 0.000 0.194 335 K C 0.224 176.849 176.600 0.042 0.000 1.023 335 K CA -0.078 56.202 56.287 -0.011 0.000 1.094 335 K CB 0.247 32.741 32.500 -0.010 0.000 0.841 335 K HN 0.217 nan 8.250 nan 0.000 0.523 336 L N 2.615 123.889 121.223 0.085 0.000 2.455 336 L HA 0.014 4.351 4.340 -0.004 0.000 0.272 336 L C 0.909 177.841 176.870 0.104 0.000 1.174 336 L CA -0.215 54.688 54.840 0.106 0.000 0.869 336 L CB 0.183 42.315 42.059 0.122 0.000 1.130 336 L HN 0.216 nan 8.230 nan 0.000 0.474 337 T N -0.419 114.186 114.554 0.086 0.000 2.900 337 T HA 0.047 4.395 4.350 -0.004 0.000 0.307 337 T C 1.147 175.893 174.700 0.076 0.000 1.065 337 T CA -0.691 61.457 62.100 0.079 0.000 1.105 337 T CB 1.106 70.021 68.868 0.080 0.000 0.979 337 T HN 0.477 nan 8.240 nan 0.000 0.544 338 I N 1.576 122.185 120.570 0.065 0.000 2.399 338 I HA -0.182 3.986 4.170 -0.004 0.000 0.254 338 I C 2.240 178.409 176.117 0.086 0.000 1.146 338 I CA 1.219 62.550 61.300 0.052 0.000 1.412 338 I CB -0.912 37.109 38.000 0.034 0.000 1.076 338 I HN 0.862 nan 8.210 nan 0.000 0.432 339 N N 0.598 119.371 118.700 0.121 0.000 2.058 339 N HA -0.290 4.447 4.740 -0.004 0.000 0.191 339 N C 2.009 177.657 175.510 0.231 0.000 1.037 339 N CA 1.684 54.868 53.050 0.223 0.000 0.848 339 N CB -0.099 38.519 38.487 0.219 0.000 1.021 339 N HN 0.221 nan 8.380 nan 0.000 0.422 340 K N 1.302 121.786 120.400 0.140 0.000 2.147 340 K HA 0.021 4.339 4.320 -0.004 0.000 0.205 340 K C 2.189 178.783 176.600 -0.010 0.000 1.049 340 K CA 0.776 57.093 56.287 0.051 0.000 0.936 340 K CB -0.379 32.165 32.500 0.074 0.000 0.722 340 K HN 0.245 nan 8.250 nan 0.000 0.446 341 L N 0.090 121.323 121.223 0.016 0.000 2.046 341 L HA -0.170 4.167 4.340 -0.004 0.000 0.208 341 L C 2.259 179.121 176.870 -0.014 0.000 1.077 341 L CA 1.181 56.011 54.840 -0.017 0.000 0.747 341 L CB -0.472 41.561 42.059 -0.044 0.000 0.896 341 L HN 0.168 nan 8.230 nan 0.000 0.432 342 L N -0.510 120.733 121.223 0.032 0.000 2.056 342 L HA -0.212 4.126 4.340 -0.004 0.000 0.207 342 L C 2.347 179.182 176.870 -0.059 0.000 1.078 342 L CA 1.093 55.976 54.840 0.071 0.000 0.749 342 L CB -0.629 41.557 42.059 0.212 0.000 0.901 342 L HN 0.281 nan 8.230 nan 0.000 0.433 343 D N 0.628 120.848 120.400 -0.300 0.000 2.127 343 D HA -0.274 4.363 4.640 -0.004 0.000 0.190 343 D C 2.263 178.379 176.300 -0.307 0.000 1.000 343 D CA 1.970 55.549 54.000 -0.702 0.000 0.839 343 D CB -0.091 40.123 40.800 -0.976 0.000 0.955 343 D HN 0.152 nan 8.370 nan 0.000 0.446 344 M N -0.017 119.479 119.600 -0.174 0.000 2.082 344 M HA -0.193 4.285 4.480 -0.004 0.000 0.258 344 M C 2.387 178.673 176.300 -0.022 0.000 1.069 344 M CA 1.903 57.154 55.300 -0.080 0.000 1.102 344 M CB -0.328 32.251 32.600 -0.036 0.000 1.336 344 M HN 0.162 nan 8.290 nan 0.000 0.404 345 A N 0.170 122.992 122.820 0.003 0.000 1.940 345 A HA -0.098 4.219 4.320 -0.004 0.000 0.219 345 A C 2.327 180.017 177.584 0.175 0.000 1.176 345 A CA 1.980 54.075 52.037 0.095 0.000 0.631 345 A CB -0.918 18.126 19.000 0.074 0.000 0.814 345 A HN 0.538 nan 8.150 nan 0.000 0.446 346 A N -0.792 122.062 122.820 0.056 0.000 1.930 346 A HA -0.168 4.150 4.320 -0.004 0.000 0.217 346 A C 2.102 179.689 177.584 0.006 0.000 1.175 346 A CA 1.533 53.586 52.037 0.026 0.000 0.627 346 A CB -0.487 18.497 19.000 -0.026 0.000 0.815 346 A HN 0.659 nan 8.150 nan 0.000 0.443 347 Q N -0.459 119.330 119.800 -0.018 0.000 2.079 347 Q HA -0.091 4.246 4.340 -0.004 0.000 0.200 347 Q C 1.980 177.979 176.000 -0.001 0.000 0.974 347 Q CA 1.498 57.289 55.803 -0.020 0.000 0.840 347 Q CB -0.341 28.373 28.738 -0.041 0.000 0.898 347 Q HN 0.745 nan 8.270 nan 0.000 0.430 348 I N 0.737 121.335 120.570 0.046 0.000 2.179 348 I HA -0.275 3.892 4.170 -0.004 0.000 0.242 348 I C 2.412 178.519 176.117 -0.017 0.000 1.088 348 I CA 1.101 62.443 61.300 0.070 0.000 1.357 348 I CB -0.408 37.724 38.000 0.220 0.000 1.051 348 I HN 0.147 nan 8.210 nan 0.000 0.409 349 A N 0.004 122.816 122.820 -0.013 0.000 2.015 349 A HA -0.241 4.076 4.320 -0.004 0.000 0.219 349 A C 2.325 179.798 177.584 -0.185 0.000 1.163 349 A CA 1.743 53.621 52.037 -0.266 0.000 0.646 349 A CB -0.594 18.249 19.000 -0.262 0.000 0.806 349 A HN 0.527 nan 8.150 nan 0.000 0.448 350 E N -0.368 119.773 120.200 -0.099 0.000 2.072 350 E HA -0.097 4.250 4.350 -0.004 0.000 0.191 350 E C 2.075 178.595 176.600 -0.134 0.000 0.985 350 E CA 0.961 57.315 56.400 -0.076 0.000 0.801 350 E CB -0.409 29.278 29.700 -0.022 0.000 0.750 350 E HN 0.493 nan 8.360 nan 0.000 0.452 351 G N 1.008 109.724 108.800 -0.140 0.000 2.418 351 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.217 351 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.217 351 G C 1.507 176.290 174.900 -0.194 0.000 1.158 351 G CA 0.783 45.787 45.100 -0.160 0.000 0.771 351 G HN 0.185 nan 8.290 nan 0.000 0.545 352 M N 1.084 120.458 119.600 -0.376 0.000 2.319 352 M HA 0.154 4.632 4.480 -0.004 0.000 0.265 352 M C 2.891 178.900 176.300 -0.486 0.000 1.068 352 M CA 0.838 55.727 55.300 -0.685 0.000 1.118 352 M CB -0.975 30.601 32.600 -1.706 0.000 1.395 352 M HN 0.323 nan 8.290 nan 0.000 0.435 353 A N -0.392 122.277 122.820 -0.252 0.000 1.930 353 A HA -0.173 4.145 4.320 -0.004 0.000 0.217 353 A C 2.070 179.636 177.584 -0.029 0.000 1.175 353 A CA 1.056 53.067 52.037 -0.043 0.000 0.627 353 A CB -0.933 18.070 19.000 0.005 0.000 0.815 353 A HN 0.416 nan 8.150 nan 0.000 0.443 354 F N 0.826 120.638 119.950 -0.230 0.000 2.102 354 F HA -0.143 4.382 4.527 -0.004 0.000 0.298 354 F C 1.925 177.645 175.800 -0.132 0.000 1.105 354 F CA 1.635 59.494 58.000 -0.236 0.000 1.239 354 F CB -0.245 38.441 39.000 -0.523 0.000 0.991 354 F HN 0.180 nan 8.300 nan 0.000 0.474 355 I N 0.342 120.815 120.570 -0.163 0.000 2.226 355 I HA -0.295 3.873 4.170 -0.004 0.000 0.245 355 I C 2.502 178.567 176.117 -0.086 0.000 1.100 355 I CA 1.905 63.113 61.300 -0.153 0.000 1.374 355 I CB -0.700 37.303 38.000 0.004 0.000 1.057 355 I HN 0.287 nan 8.210 nan 0.000 0.413 356 E N 1.157 121.332 120.200 -0.042 0.000 2.085 356 E HA -0.299 4.049 4.350 -0.004 0.000 0.194 356 E C 2.179 178.776 176.600 -0.006 0.000 0.994 356 E CA 1.408 57.837 56.400 0.049 0.000 0.801 356 E CB -0.084 29.707 29.700 0.151 0.000 0.743 356 E HN 0.383 nan 8.360 nan 0.000 0.453 357 E N 0.216 120.370 120.200 -0.077 0.000 2.208 357 E HA -0.148 4.199 4.350 -0.004 0.000 0.193 357 E C 1.575 178.095 176.600 -0.133 0.000 0.988 357 E CA 0.510 56.857 56.400 -0.088 0.000 0.828 357 E CB 0.157 29.809 29.700 -0.079 0.000 0.763 357 E HN 0.114 nan 8.360 nan 0.000 0.478 358 R N 0.968 121.324 120.500 -0.240 0.000 2.313 358 R HA 0.053 4.390 4.340 -0.004 0.000 0.199 358 R C 0.181 176.515 176.300 0.058 0.000 0.958 358 R CA 0.047 56.042 56.100 -0.174 0.000 1.047 358 R CB -0.662 29.389 30.300 -0.416 0.000 0.955 358 R HN 0.166 nan 8.270 nan 0.000 0.481 359 N N -0.486 118.230 118.700 0.027 0.000 2.776 359 N HA -0.211 4.526 4.740 -0.004 0.000 0.249 359 N C -1.155 174.335 175.510 -0.033 0.000 1.111 359 N CA 0.810 53.861 53.050 0.002 0.000 0.711 359 N CB -1.675 36.781 38.487 -0.051 0.000 1.065 359 N HN 0.241 nan 8.380 nan 0.000 0.556 360 Y N 0.227 120.486 120.300 -0.068 0.000 2.534 360 Y HA 0.703 5.251 4.550 -0.003 0.000 0.329 360 Y C 1.298 177.208 175.900 0.018 0.000 1.154 360 Y CA -0.930 57.150 58.100 -0.032 0.000 1.192 360 Y CB 1.135 39.570 38.460 -0.043 0.000 1.275 360 Y HN 0.082 nan 8.280 nan 0.000 0.491 361 I N -1.711 118.968 120.570 0.183 0.000 2.846 361 I HA 0.425 4.592 4.170 -0.004 0.000 0.307 361 I C 0.096 176.322 176.117 0.181 0.000 1.053 361 I CA -0.794 60.610 61.300 0.173 0.000 1.050 361 I CB 2.439 40.513 38.000 0.124 0.000 1.239 361 I HN 0.645 nan 8.210 nan 0.000 0.439 362 H N 3.170 122.302 119.070 0.103 0.000 2.406 362 H HA 0.271 4.824 4.556 -0.005 0.000 0.304 362 H C 0.759 176.084 175.328 -0.006 0.000 1.042 362 H CA 1.175 57.255 56.048 0.053 0.000 1.360 362 H CB 0.659 30.430 29.762 0.016 0.000 1.448 362 H HN 0.788 nan 8.280 nan 0.000 0.553 363 R N -0.580 120.035 120.500 0.190 0.000 3.749 363 R HA -0.169 4.168 4.340 -0.004 0.000 0.476 363 R C -0.392 175.995 176.300 0.144 0.000 0.814 363 R CA 1.381 57.505 56.100 0.040 0.000 1.494 363 R CB -1.461 28.610 30.300 -0.381 0.000 2.164 363 R HN 0.302 nan 8.270 nan 0.000 0.473 364 D N 0.446 121.041 120.400 0.324 0.000 2.819 364 D HA 0.164 4.801 4.640 -0.004 0.000 0.326 364 D C -1.006 175.409 176.300 0.193 0.000 1.408 364 D CA -0.365 53.781 54.000 0.244 0.000 0.811 364 D CB 0.316 41.197 40.800 0.135 0.000 1.148 364 D HN 0.010 nan 8.370 nan 0.000 0.457 365 L N 2.442 123.758 121.223 0.156 0.000 2.313 365 L HA 0.481 4.818 4.340 -0.004 0.000 0.282 365 L C -0.128 176.797 176.870 0.091 0.000 1.092 365 L CA 0.454 55.274 54.840 -0.034 0.000 0.831 365 L CB -0.023 42.064 42.059 0.046 0.000 1.159 365 L HN 0.257 nan 8.230 nan 0.000 0.442 366 R N 3.551 124.050 120.500 -0.002 0.000 2.824 366 R HA 0.497 4.834 4.340 -0.004 0.000 0.267 366 R C -0.029 176.269 176.300 -0.003 0.000 1.035 366 R CA -0.309 55.809 56.100 0.029 0.000 0.887 366 R CB 0.068 30.124 30.300 -0.406 0.000 1.262 366 R HN 0.427 nan 8.270 nan 0.000 0.487 367 A N 1.368 124.244 122.820 0.093 0.000 1.997 367 A HA -0.185 4.132 4.320 -0.004 0.000 0.221 367 A C 2.140 179.723 177.584 -0.000 0.000 1.172 367 A CA 2.449 54.520 52.037 0.057 0.000 0.645 367 A CB -0.845 18.222 19.000 0.111 0.000 0.813 367 A HN 0.905 nan 8.150 nan 0.000 0.454 368 A N -0.605 122.186 122.820 -0.049 0.000 2.067 368 A HA -0.098 4.219 4.320 -0.004 0.000 0.219 368 A C 1.446 178.984 177.584 -0.077 0.000 1.158 368 A CA 1.480 53.476 52.037 -0.068 0.000 0.661 368 A CB -0.320 18.609 19.000 -0.119 0.000 0.801 368 A HN 0.510 nan 8.150 nan 0.000 0.452 369 N N -0.140 118.502 118.700 -0.097 0.000 2.238 369 N HA 0.206 4.943 4.740 -0.004 0.000 0.222 369 N C -0.698 174.738 175.510 -0.123 0.000 1.133 369 N CA 0.091 53.075 53.050 -0.110 0.000 0.854 369 N CB 0.631 39.049 38.487 -0.115 0.000 1.041 369 N HN 0.243 nan 8.380 nan 0.000 0.510 370 I N 1.688 122.207 120.570 -0.084 0.000 2.362 370 I HA 0.348 4.516 4.170 -0.004 0.000 0.289 370 I C 0.267 176.347 176.117 -0.061 0.000 0.994 370 I CA -0.551 60.707 61.300 -0.070 0.000 1.158 370 I CB 1.268 39.245 38.000 -0.039 0.000 1.315 370 I HN -0.215 nan 8.210 nan 0.000 0.451 371 L N 5.968 127.147 121.223 -0.073 0.000 2.344 371 L HA 0.667 5.004 4.340 -0.004 0.000 0.272 371 L C -0.344 176.455 176.870 -0.120 0.000 1.035 371 L CA -1.000 53.782 54.840 -0.096 0.000 0.807 371 L CB 2.098 44.093 42.059 -0.107 0.000 1.237 371 L HN 0.197 nan 8.230 nan 0.000 0.442 372 V N 0.586 120.394 119.914 -0.177 0.000 2.487 372 V HA 0.315 4.433 4.120 -0.004 0.000 0.298 372 V C 0.194 176.126 176.094 -0.270 0.000 1.028 372 V CA -0.598 61.552 62.300 -0.251 0.000 0.860 372 V CB 1.885 33.456 31.823 -0.420 0.000 0.991 372 V HN 0.958 nan 8.190 nan 0.000 0.427 373 S N 2.328 117.900 115.700 -0.213 0.000 2.641 373 S HA 0.160 4.628 4.470 -0.004 0.000 0.261 373 S C 0.933 175.428 174.600 -0.176 0.000 1.257 373 S CA 0.128 58.232 58.200 -0.161 0.000 0.983 373 S CB 0.766 63.908 63.200 -0.097 0.000 0.990 373 S HN 0.858 nan 8.310 nan 0.000 0.572 374 D N -0.469 119.875 120.400 -0.094 0.000 2.348 374 D HA -0.090 4.548 4.640 -0.004 0.000 0.216 374 D C 1.396 177.665 176.300 -0.050 0.000 0.970 374 D CA 1.189 55.152 54.000 -0.062 0.000 0.889 374 D CB -0.892 39.909 40.800 0.002 0.000 0.912 374 D HN 0.674 nan 8.370 nan 0.000 0.524 375 T N -1.887 112.633 114.554 -0.056 0.000 3.145 375 T HA 0.293 4.640 4.350 -0.004 0.000 0.255 375 T C 1.165 175.833 174.700 -0.053 0.000 1.039 375 T CA -0.509 61.571 62.100 -0.034 0.000 0.928 375 T CB -0.609 68.248 68.868 -0.019 0.000 1.029 375 T HN 0.217 nan 8.240 nan 0.000 0.554 376 L N 1.231 122.387 121.223 -0.112 0.000 3.608 376 L HA -0.172 4.165 4.340 -0.004 0.000 0.422 376 L C 0.245 177.053 176.870 -0.103 0.000 1.260 376 L CA 0.333 55.092 54.840 -0.136 0.000 0.889 376 L CB -2.832 39.206 42.059 -0.034 0.000 1.821 376 L HN 0.706 nan 8.230 nan 0.000 0.884 377 S N -2.046 113.589 115.700 -0.109 0.000 2.621 377 S HA 0.797 5.264 4.470 -0.004 0.000 0.302 377 S C -0.160 174.383 174.600 -0.095 0.000 1.093 377 S CA -0.800 57.349 58.200 -0.085 0.000 1.017 377 S CB 2.691 65.855 63.200 -0.061 0.000 1.077 377 S HN 0.247 nan 8.310 nan 0.000 0.517 378 C N 1.372 120.630 119.300 -0.070 0.000 2.454 378 C HA 0.789 5.246 4.460 -0.004 0.000 0.336 378 C C -0.154 174.812 174.990 -0.039 0.000 1.189 378 C CA -0.763 58.218 59.018 -0.061 0.000 1.877 378 C CB 0.986 28.701 27.740 -0.042 0.000 2.348 378 C HN 0.922 nan 8.230 nan 0.000 0.508 379 K N 2.120 122.497 120.400 -0.038 0.000 2.498 379 K HA 0.515 4.833 4.320 -0.004 0.000 0.254 379 K C -1.009 175.582 176.600 -0.016 0.000 0.933 379 K CA -0.573 55.708 56.287 -0.010 0.000 0.806 379 K CB 1.662 34.164 32.500 0.004 0.000 1.301 379 K HN 0.465 nan 8.250 nan 0.000 0.432 380 I N 1.892 122.466 120.570 0.006 0.000 2.752 380 I HA 0.200 4.367 4.170 -0.004 0.000 0.287 380 I C 0.543 176.635 176.117 -0.042 0.000 1.188 380 I CA 0.311 61.580 61.300 -0.051 0.000 1.427 380 I CB 0.048 38.048 38.000 -0.000 0.000 1.365 380 I HN 0.764 nan 8.210 nan 0.000 0.585 381 A N 3.920 126.610 122.820 -0.216 0.000 2.524 381 A HA 0.655 4.972 4.320 -0.004 0.000 0.286 381 A C -0.700 176.626 177.584 -0.432 0.000 1.203 381 A CA -0.587 51.310 52.037 -0.233 0.000 0.736 381 A CB 0.763 19.712 19.000 -0.085 0.000 1.322 381 A HN 0.713 nan 8.150 nan 0.000 0.424 382 D N -1.300 118.918 120.400 -0.303 0.000 4.044 382 D HA -0.135 4.502 4.640 -0.004 0.000 0.242 382 D C -0.627 175.368 176.300 -0.508 0.000 1.076 382 D CA 0.963 54.814 54.000 -0.248 0.000 1.171 382 D CB -1.134 39.590 40.800 -0.127 0.000 0.866 382 D HN 0.452 nan 8.370 nan 0.000 0.413 383 F N -0.015 119.850 119.950 -0.140 0.000 2.668 383 F HA 0.336 4.860 4.527 -0.005 0.000 0.297 383 F C 2.200 177.866 175.800 -0.224 0.000 1.124 383 F CA -0.009 57.843 58.000 -0.247 0.000 1.353 383 F CB 0.469 39.366 39.000 -0.173 0.000 0.992 383 F HN 0.407 nan 8.300 nan 0.000 0.524 384 G N 0.664 109.397 108.800 -0.111 0.000 2.476 384 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.218 384 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.218 384 G C 1.468 176.300 174.900 -0.113 0.000 1.164 384 G CA 0.892 45.925 45.100 -0.113 0.000 0.768 384 G HN 0.412 nan 8.290 nan 0.000 0.560 385 L N 0.681 121.812 121.223 -0.153 0.000 2.607 385 L HA 0.407 4.744 4.340 -0.004 0.000 0.228 385 L C 1.621 178.392 176.870 -0.165 0.000 1.123 385 L CA -0.344 54.409 54.840 -0.145 0.000 0.890 385 L CB 0.071 42.053 42.059 -0.129 0.000 1.103 385 L HN 0.202 nan 8.230 nan 0.000 0.468 386 A N 1.138 123.863 122.820 -0.158 0.000 2.511 386 A HA 0.412 4.730 4.320 -0.004 0.000 0.242 386 A C 0.083 177.682 177.584 0.025 0.000 1.069 386 A CA 0.250 52.254 52.037 -0.055 0.000 0.763 386 A CB 0.147 19.194 19.000 0.078 0.000 1.001 386 A HN 0.177 nan 8.150 nan 0.000 0.498 387 R N 0.707 121.226 120.500 0.033 0.000 2.795 387 R HA 0.474 4.811 4.340 -0.004 0.000 0.275 387 R C -1.333 174.815 176.300 -0.253 0.000 0.981 387 R CA -0.990 55.072 56.100 -0.064 0.000 0.917 387 R CB 1.476 31.717 30.300 -0.098 0.000 1.202 387 R HN 0.672 nan 8.270 nan 0.000 0.469 388 L N 2.423 123.354 121.223 -0.487 0.000 2.305 388 L HA 0.392 4.729 4.340 -0.004 0.000 0.281 388 L C -0.461 176.182 176.870 -0.378 0.000 1.085 388 L CA -0.107 54.244 54.840 -0.815 0.000 0.813 388 L CB 0.583 42.165 42.059 -0.794 0.000 1.157 388 L HN 0.394 nan 8.230 nan 0.000 0.436 389 I N 5.826 126.211 120.570 -0.308 0.000 2.313 389 I HA 0.182 4.349 4.170 -0.004 0.000 0.286 389 I C 1.143 177.185 176.117 -0.124 0.000 1.091 389 I CA -0.169 61.039 61.300 -0.153 0.000 1.216 389 I CB 0.354 38.302 38.000 -0.086 0.000 1.434 389 I HN 0.739 nan 8.210 nan 0.000 0.487 390 E N 3.545 123.681 120.200 -0.107 0.000 2.005 390 E HA -0.109 4.238 4.350 -0.004 0.000 0.198 390 E C 0.085 176.655 176.600 -0.050 0.000 1.010 390 E CA 1.148 57.503 56.400 -0.074 0.000 0.825 390 E CB 0.202 29.865 29.700 -0.061 0.000 0.769 390 E HN 0.493 nan 8.360 nan 0.000 0.456 391 D N 0.913 121.289 120.400 -0.039 0.000 2.256 391 D HA 0.107 4.744 4.640 -0.004 0.000 0.240 391 D C 0.771 177.061 176.300 -0.018 0.000 1.062 391 D CA -0.332 53.653 54.000 -0.025 0.000 0.832 391 D CB 1.117 41.906 40.800 -0.018 0.000 1.135 391 D HN -0.009 nan 8.370 nan 0.000 0.484 392 N N 1.912 120.605 118.700 -0.012 0.000 1.455 392 N HA -0.298 4.439 4.740 -0.004 0.000 0.110 392 N C 0.319 175.836 175.510 0.011 0.000 0.227 392 N CA 1.838 54.888 53.050 -0.000 0.000 1.113 392 N CB -0.175 38.312 38.487 0.002 0.000 0.703 392 N HN 0.644 nan 8.380 nan 0.000 1.264 396 A N 2.515 125.490 122.820 0.258 0.000 2.250 396 A HA 0.832 5.149 4.320 -0.004 0.000 0.283 396 A C 0.634 178.334 177.584 0.192 0.000 1.206 396 A CA -0.566 51.625 52.037 0.258 0.000 0.840 396 A CB 0.413 19.705 19.000 0.487 0.000 1.220 396 A HN 0.841 nan 8.150 nan 0.000 0.505 397 R N -0.719 119.877 120.500 0.160 0.000 2.738 397 R HA 0.092 4.429 4.340 -0.004 0.000 0.268 397 R C 0.473 176.840 176.300 0.112 0.000 1.062 397 R CA 0.151 56.312 56.100 0.102 0.000 1.158 397 R CB 0.234 30.569 30.300 0.058 0.000 1.046 397 R HN 0.831 nan 8.270 nan 0.000 0.493 398 E N 1.136 121.383 120.200 0.077 0.000 2.347 398 E HA -0.047 4.300 4.350 -0.004 0.000 0.196 398 E C 0.961 177.591 176.600 0.050 0.000 1.008 398 E CA 0.901 57.344 56.400 0.071 0.000 0.852 398 E CB 0.234 29.966 29.700 0.054 0.000 0.783 398 E HN 0.862 nan 8.360 nan 0.000 0.505 399 G N 0.262 109.081 108.800 0.031 0.000 3.393 399 G HA2 0.314 4.272 3.960 -0.004 0.000 0.255 399 G HA3 0.314 4.272 3.960 -0.004 0.000 0.255 399 G C 0.170 175.049 174.900 -0.035 0.000 1.097 399 G CA 0.025 45.127 45.100 0.003 0.000 0.780 399 G HN 0.160 nan 8.290 nan 0.000 0.540 400 A N 0.996 123.796 122.820 -0.034 0.000 2.363 400 A HA 0.618 4.936 4.320 -0.004 0.000 0.270 400 A C 0.263 177.637 177.584 -0.350 0.000 1.121 400 A CA -0.438 51.490 52.037 -0.182 0.000 0.800 400 A CB 0.742 19.694 19.000 -0.081 0.000 1.052 400 A HN 0.177 nan 8.150 nan 0.000 0.493 401 K N 2.970 123.025 120.400 -0.576 0.000 2.324 401 K HA 0.638 4.955 4.320 -0.004 0.000 0.253 401 K C -2.024 174.169 176.600 -0.678 0.000 0.932 401 K CA -0.243 55.778 56.287 -0.444 0.000 0.799 401 K CB 0.959 33.353 32.500 -0.177 0.000 1.154 401 K HN 0.468 nan 8.250 nan 0.000 0.425 402 F N 1.969 121.981 119.950 0.103 0.000 2.577 402 F HA 0.409 4.931 4.527 -0.008 0.000 0.318 402 F C -1.937 173.940 175.800 0.129 0.000 1.065 402 F CA -2.371 55.709 58.000 0.133 0.000 0.929 402 F CB 1.405 40.538 39.000 0.222 0.000 1.237 402 F HN 0.403 nan 8.300 nan 0.000 0.468 403 P HA 0.133 nan 4.420 nan 0.000 0.260 403 P C 0.786 178.305 177.300 0.364 0.000 1.185 403 P CA 0.457 63.745 63.100 0.314 0.000 0.763 403 P CB 0.432 32.303 31.700 0.285 0.000 0.776 404 I N 2.450 123.183 120.570 0.271 0.000 2.439 404 I HA -0.181 3.987 4.170 -0.004 0.000 0.251 404 I C 1.813 178.019 176.117 0.149 0.000 1.139 404 I CA 1.268 62.666 61.300 0.164 0.000 1.438 404 I CB -0.233 37.804 38.000 0.063 0.000 1.085 404 I HN 0.389 nan 8.210 nan 0.000 0.427 405 K N -0.059 120.473 120.400 0.219 0.000 2.155 405 K HA -0.110 4.208 4.320 -0.004 0.000 0.203 405 K C 1.839 178.520 176.600 0.135 0.000 1.052 405 K CA 1.176 57.501 56.287 0.064 0.000 0.948 405 K CB 0.035 32.436 32.500 -0.165 0.000 0.728 405 K HN 0.373 nan 8.250 nan 0.000 0.448 406 W N 0.965 122.413 121.300 0.246 0.000 2.872 406 W HA 0.104 4.760 4.660 -0.006 0.000 0.266 406 W C 0.104 176.814 176.519 0.318 0.000 1.276 406 W CA 0.109 57.630 57.345 0.293 0.000 1.471 406 W CB 0.266 29.865 29.460 0.232 0.000 1.071 406 W HN -0.144 nan 8.180 nan 0.000 0.619 407 T N 1.498 116.294 114.554 0.404 0.000 2.845 407 T HA 0.476 4.823 4.350 -0.004 0.000 0.288 407 T C 0.349 174.949 174.700 -0.167 0.000 0.980 407 T CA -0.409 61.800 62.100 0.180 0.000 1.071 407 T CB 1.885 70.844 68.868 0.152 0.000 0.941 407 T HN -0.026 nan 8.240 nan 0.000 0.487 408 A N 5.015 127.614 122.820 -0.368 0.000 2.520 408 A HA 0.312 4.629 4.320 -0.004 0.000 0.235 408 A C -1.127 175.980 177.584 -0.796 0.000 1.065 408 A CA -1.049 50.425 52.037 -0.938 0.000 0.764 408 A CB -0.217 18.468 19.000 -0.525 0.000 1.002 408 A HN 0.535 nan 8.150 nan 0.000 0.502 409 P HA -0.234 nan 4.420 nan 0.000 0.215 409 P C 1.478 178.439 177.300 -0.564 0.000 1.157 409 P CA 1.764 64.484 63.100 -0.633 0.000 0.874 409 P CB 0.057 31.405 31.700 -0.587 0.000 0.790 410 E N 0.169 120.063 120.200 -0.509 0.000 2.110 410 E HA -0.181 4.166 4.350 -0.004 0.000 0.193 410 E C 1.838 178.152 176.600 -0.477 0.000 0.988 410 E CA 1.860 57.997 56.400 -0.438 0.000 0.804 410 E CB -1.166 28.447 29.700 -0.145 0.000 0.745 410 E HN 0.163 nan 8.360 nan 0.000 0.458 411 A N 1.383 123.839 122.820 -0.606 0.000 1.929 411 A HA 0.042 4.359 4.320 -0.004 0.000 0.216 411 A C 2.388 179.618 177.584 -0.589 0.000 1.176 411 A CA 0.894 52.372 52.037 -0.932 0.000 0.628 411 A CB -0.492 17.495 19.000 -1.689 0.000 0.816 411 A HN 0.227 nan 8.150 nan 0.000 0.444 412 I N 0.124 120.448 120.570 -0.410 0.000 2.163 412 I HA -0.246 3.921 4.170 -0.004 0.000 0.240 412 I C 2.158 178.151 176.117 -0.206 0.000 1.081 412 I CA 1.252 62.443 61.300 -0.183 0.000 1.353 412 I CB -0.367 37.524 38.000 -0.181 0.000 1.054 412 I HN 0.273 nan 8.210 nan 0.000 0.407 413 N N -0.017 118.434 118.700 -0.414 0.000 2.171 413 N HA -0.145 4.593 4.740 -0.004 0.000 0.184 413 N C 1.369 176.668 175.510 -0.351 0.000 1.021 413 N CA 1.536 54.273 53.050 -0.521 0.000 0.854 413 N CB -0.141 37.768 38.487 -0.964 0.000 0.994 413 N HN 0.384 nan 8.380 nan 0.000 0.426 414 Y N -1.548 118.696 120.300 -0.093 0.000 2.453 414 Y HA 0.406 4.953 4.550 -0.005 0.000 0.247 414 Y C 1.662 177.543 175.900 -0.033 0.000 1.124 414 Y CA -0.243 57.821 58.100 -0.060 0.000 1.243 414 Y CB -0.079 38.336 38.460 -0.075 0.000 1.213 414 Y HN 0.041 nan 8.280 nan 0.000 0.523 415 G N 1.074 109.897 108.800 0.039 0.000 2.168 415 G HA2 -0.314 3.643 3.960 -0.004 0.000 0.263 415 G HA3 -0.314 3.643 3.960 -0.004 0.000 0.263 415 G C 0.333 175.278 174.900 0.076 0.000 0.977 415 G CA 0.596 45.761 45.100 0.108 0.000 0.659 415 G HN 0.482 nan 8.290 nan 0.000 0.533 416 T N -0.932 113.600 114.554 -0.037 0.000 2.749 416 T HA 0.665 5.013 4.350 -0.004 0.000 0.295 416 T C -0.232 174.361 174.700 -0.179 0.000 0.936 416 T CA -0.609 61.493 62.100 0.003 0.000 1.060 416 T CB 1.142 70.038 68.868 0.047 0.000 0.904 416 T HN 0.263 nan 8.240 nan 0.000 0.500 417 F N 2.223 122.149 119.950 -0.041 0.000 2.480 417 F HA 0.676 5.201 4.527 -0.003 0.000 0.329 417 F C 1.043 176.837 175.800 -0.009 0.000 1.091 417 F CA -0.594 57.375 58.000 -0.053 0.000 0.972 417 F CB 2.468 41.413 39.000 -0.092 0.000 1.150 417 F HN 0.929 nan 8.300 nan 0.000 0.467 418 T N -0.472 114.190 114.554 0.180 0.000 2.804 418 T HA 0.351 4.699 4.350 -0.004 0.000 0.290 418 T C 0.555 175.357 174.700 0.171 0.000 1.099 418 T CA -0.604 61.579 62.100 0.139 0.000 1.011 418 T CB 1.074 69.992 68.868 0.083 0.000 1.291 418 T HN 0.442 nan 8.240 nan 0.000 0.523 419 I N 0.988 121.651 120.570 0.155 0.000 2.399 419 I HA -0.055 4.112 4.170 -0.004 0.000 0.254 419 I C 2.000 178.239 176.117 0.203 0.000 1.146 419 I CA 1.587 63.014 61.300 0.213 0.000 1.412 419 I CB -0.408 37.707 38.000 0.192 0.000 1.076 419 I HN 0.545 nan 8.210 nan 0.000 0.432 420 K N 0.176 120.653 120.400 0.127 0.000 2.217 420 K HA 0.012 4.329 4.320 -0.004 0.000 0.202 420 K C 2.187 178.883 176.600 0.160 0.000 1.051 420 K CA 1.360 57.703 56.287 0.094 0.000 0.952 420 K CB -0.567 31.972 32.500 0.066 0.000 0.736 420 K HN 0.545 nan 8.250 nan 0.000 0.453 421 S N 1.004 116.804 115.700 0.166 0.000 2.461 421 S HA -0.064 4.404 4.470 -0.004 0.000 0.228 421 S C 1.383 176.171 174.600 0.313 0.000 1.005 421 S CA 0.718 59.023 58.200 0.176 0.000 0.942 421 S CB -0.032 63.182 63.200 0.022 0.000 0.776 421 S HN 0.111 nan 8.310 nan 0.000 0.514 422 D N 1.845 122.457 120.400 0.354 0.000 2.144 422 D HA 0.006 4.644 4.640 -0.004 0.000 0.200 422 D C 2.051 178.666 176.300 0.526 0.000 0.978 422 D CA 0.638 54.917 54.000 0.465 0.000 0.833 422 D CB -0.456 40.656 40.800 0.521 0.000 0.961 422 D HN 0.268 nan 8.370 nan 0.000 0.470 423 V N 0.841 120.923 119.914 0.279 0.000 2.332 423 V HA -0.218 3.900 4.120 -0.004 0.000 0.248 423 V C 2.180 178.433 176.094 0.265 0.000 1.055 423 V CA 1.321 63.603 62.300 -0.029 0.000 1.038 423 V CB -0.432 31.225 31.823 -0.277 0.000 0.651 423 V HN 0.411 nan 8.190 nan 0.000 0.450 424 W N 0.951 122.362 121.300 0.185 0.000 2.335 424 W HA -0.208 4.453 4.660 0.001 0.000 0.311 424 W C 2.554 179.310 176.519 0.396 0.000 1.213 424 W CA 2.147 59.677 57.345 0.307 0.000 1.274 424 W CB -0.474 29.141 29.460 0.259 0.000 1.148 424 W HN 0.340 nan 8.180 nan 0.000 0.498 425 S N 0.635 116.743 115.700 0.681 0.000 2.368 425 S HA -0.226 4.241 4.470 -0.004 0.000 0.225 425 S C 1.548 176.442 174.600 0.489 0.000 1.030 425 S CA 1.526 60.088 58.200 0.603 0.000 0.999 425 S CB -1.088 62.433 63.200 0.534 0.000 0.844 425 S HN 0.294 nan 8.310 nan 0.000 0.459 426 F N 2.725 122.880 119.950 0.343 0.000 2.091 426 F HA -0.107 4.416 4.527 -0.005 0.000 0.299 426 F C 2.328 178.207 175.800 0.131 0.000 1.103 426 F CA 1.312 59.469 58.000 0.261 0.000 1.228 426 F CB -1.080 38.130 39.000 0.351 0.000 0.984 426 F HN 0.226 nan 8.300 nan 0.000 0.477 427 G N 1.090 109.925 108.800 0.058 0.000 2.476 427 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.218 427 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.218 427 G C 1.666 176.605 174.900 0.065 0.000 1.164 427 G CA 1.255 46.193 45.100 -0.269 0.000 0.768 427 G HN 0.374 nan 8.290 nan 0.000 0.560 428 I N 0.709 121.483 120.570 0.340 0.000 2.226 428 I HA -0.079 4.088 4.170 -0.004 0.000 0.245 428 I C 2.709 178.861 176.117 0.059 0.000 1.100 428 I CA 0.714 62.123 61.300 0.180 0.000 1.374 428 I CB -1.216 36.797 38.000 0.023 0.000 1.057 428 I HN 0.190 nan 8.210 nan 0.000 0.413 429 L N 0.573 121.845 121.223 0.082 0.000 2.042 429 L HA -0.214 4.124 4.340 -0.004 0.000 0.210 429 L C 2.601 179.395 176.870 -0.125 0.000 1.076 429 L CA 1.285 56.145 54.840 0.033 0.000 0.749 429 L CB -0.166 41.880 42.059 -0.023 0.000 0.893 429 L HN 0.150 nan 8.230 nan 0.000 0.432 430 L N -0.454 120.594 121.223 -0.292 0.000 2.129 430 L HA -0.250 4.088 4.340 -0.004 0.000 0.212 430 L C 2.674 179.478 176.870 -0.109 0.000 1.087 430 L CA 1.946 56.629 54.840 -0.262 0.000 0.757 430 L CB -1.089 40.773 42.059 -0.328 0.000 0.896 430 L HN 0.540 nan 8.230 nan 0.000 0.434 431 T N -3.830 110.696 114.554 -0.046 0.000 2.904 431 T HA -0.140 4.207 4.350 -0.004 0.000 0.267 431 T C 1.575 176.261 174.700 -0.023 0.000 1.059 431 T CA 0.919 63.010 62.100 -0.016 0.000 1.137 431 T CB -0.175 68.685 68.868 -0.014 0.000 0.879 431 T HN 0.373 nan 8.240 nan 0.000 0.467 432 E N 0.842 121.042 120.200 0.000 0.000 2.106 432 E HA 0.014 4.362 4.350 -0.004 0.000 0.192 432 E C 2.155 178.750 176.600 -0.009 0.000 0.984 432 E CA 1.089 57.513 56.400 0.041 0.000 0.806 432 E CB -0.284 29.497 29.700 0.134 0.000 0.750 432 E HN 0.540 nan 8.360 nan 0.000 0.458 433 I N 0.357 120.896 120.570 -0.051 0.000 2.202 433 I HA -0.218 3.949 4.170 -0.004 0.000 0.242 433 I C 2.433 178.443 176.117 -0.178 0.000 1.091 433 I CA 0.762 62.000 61.300 -0.103 0.000 1.368 433 I CB -0.075 37.866 38.000 -0.098 0.000 1.058 433 I HN 0.020 nan 8.210 nan 0.000 0.410 434 V N 0.668 120.511 119.914 -0.118 0.000 2.871 434 V HA -0.155 3.962 4.120 -0.004 0.000 0.256 434 V C 2.220 178.270 176.094 -0.073 0.000 1.082 434 V CA 2.152 64.387 62.300 -0.107 0.000 1.105 434 V CB -0.364 31.429 31.823 -0.049 0.000 0.713 434 V HN 0.636 nan 8.190 nan 0.000 0.473 435 T N -4.187 110.346 114.554 -0.035 0.000 3.122 435 T HA 0.097 4.444 4.350 -0.004 0.000 0.250 435 T C 0.697 175.474 174.700 0.128 0.000 1.067 435 T CA 0.144 62.270 62.100 0.043 0.000 0.966 435 T CB -0.296 68.586 68.868 0.024 0.000 1.002 435 T HN 0.584 nan 8.240 nan 0.000 0.542 436 H N 0.748 119.818 119.070 0.000 0.000 2.886 436 H HA -0.167 4.387 4.556 -0.004 0.000 0.294 436 H C 1.359 176.693 175.328 0.011 0.000 1.246 436 H CA 0.935 56.980 56.048 -0.005 0.000 1.142 436 H CB -1.705 28.041 29.762 -0.026 0.000 1.358 436 H HN 0.926 nan 8.280 nan 0.000 0.406 437 G N 0.120 108.976 108.800 0.094 0.000 2.131 437 G HA2 -0.305 3.652 3.960 -0.004 0.000 0.223 437 G HA3 -0.305 3.652 3.960 -0.004 0.000 0.223 437 G C 0.287 175.254 174.900 0.111 0.000 0.990 437 G CA 0.364 45.526 45.100 0.105 0.000 0.671 437 G HN 0.638 nan 8.290 nan 0.000 0.521 438 R N 0.082 120.637 120.500 0.091 0.000 2.594 438 R HA 0.498 4.835 4.340 -0.004 0.000 0.272 438 R C 0.878 177.231 176.300 0.087 0.000 1.074 438 R CA -0.604 55.542 56.100 0.077 0.000 1.105 438 R CB 0.170 30.499 30.300 0.048 0.000 1.008 438 R HN 0.267 nan 8.270 nan 0.000 0.472 439 I N 6.194 126.821 120.570 0.096 0.000 2.683 439 I HA 0.025 4.192 4.170 -0.004 0.000 0.286 439 I C -1.712 174.399 176.117 -0.010 0.000 1.175 439 I CA -1.515 59.848 61.300 0.105 0.000 1.429 439 I CB 0.672 38.750 38.000 0.129 0.000 1.371 439 I HN 0.505 nan 8.210 nan 0.000 0.569 440 P HA -0.018 nan 4.420 nan 0.000 0.270 440 P C -0.989 176.277 177.300 -0.056 0.000 1.223 440 P CA 0.000 62.946 63.100 -0.257 0.000 0.785 440 P CB 0.129 31.504 31.700 -0.543 0.000 0.923 441 Y N -2.086 118.111 120.300 -0.171 0.000 3.001 441 Y HA -0.162 4.386 4.550 -0.003 0.000 0.187 441 Y C -1.740 174.113 175.900 -0.077 0.000 1.462 441 Y CA -0.488 57.536 58.100 -0.126 0.000 0.936 441 Y CB -2.566 35.811 38.460 -0.139 0.000 1.337 441 Y HN 0.395 nan 8.280 nan 0.000 0.428 442 P HA 0.121 nan 4.420 nan 0.000 0.258 442 P C 1.024 178.346 177.300 0.038 0.000 1.172 442 P CA 2.125 65.240 63.100 0.025 0.000 0.762 442 P CB 0.495 32.194 31.700 -0.002 0.000 0.764 443 G N 2.351 111.173 108.800 0.037 0.000 2.147 443 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.244 443 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.244 443 G C -0.073 174.845 174.900 0.030 0.000 1.005 443 G CA -0.207 44.910 45.100 0.029 0.000 0.713 443 G HN 0.470 nan 8.290 nan 0.000 0.515 444 M N 1.338 120.960 119.600 0.037 0.000 2.393 444 M HA 0.445 4.923 4.480 -0.004 0.000 0.316 444 M C 0.832 177.129 176.300 -0.004 0.000 1.087 444 M CA -0.416 54.893 55.300 0.016 0.000 0.937 444 M CB 2.042 34.653 32.600 0.018 0.000 1.668 444 M HN 0.342 nan 8.290 nan 0.000 0.438 445 T N -1.404 113.141 114.554 -0.016 0.000 2.813 445 T HA 0.214 4.561 4.350 -0.004 0.000 0.297 445 T C 0.962 175.627 174.700 -0.059 0.000 1.036 445 T CA -0.648 61.439 62.100 -0.021 0.000 1.044 445 T CB 0.624 69.484 68.868 -0.014 0.000 0.993 445 T HN 0.598 nan 8.240 nan 0.000 0.535 446 N N 1.989 120.660 118.700 -0.048 0.000 2.061 446 N HA -0.057 4.680 4.740 -0.004 0.000 0.193 446 N C -0.924 174.530 175.510 -0.093 0.000 1.030 446 N CA 1.355 54.359 53.050 -0.076 0.000 0.856 446 N CB -1.790 36.679 38.487 -0.030 0.000 1.023 446 N HN 0.556 nan 8.380 nan 0.000 0.424 447 P HA -0.085 nan 4.420 nan 0.000 0.216 447 P C 1.157 178.413 177.300 -0.074 0.000 1.150 447 P CA 1.262 64.325 63.100 -0.062 0.000 0.837 447 P CB -0.019 31.657 31.700 -0.040 0.000 0.786 448 E N -0.718 119.440 120.200 -0.070 0.000 2.110 448 E HA -0.111 4.236 4.350 -0.004 0.000 0.193 448 E C 1.918 178.452 176.600 -0.109 0.000 0.988 448 E CA 0.974 57.335 56.400 -0.065 0.000 0.804 448 E CB -0.480 29.195 29.700 -0.040 0.000 0.745 448 E HN 0.071 nan 8.360 nan 0.000 0.458 449 V N 1.296 121.093 119.914 -0.194 0.000 2.307 449 V HA -0.239 3.878 4.120 -0.004 0.000 0.245 449 V C 2.242 178.178 176.094 -0.264 0.000 1.045 449 V CA 1.447 63.527 62.300 -0.366 0.000 1.024 449 V CB -0.348 31.092 31.823 -0.639 0.000 0.651 449 V HN 0.241 nan 8.190 nan 0.000 0.449 450 I N 0.010 120.463 120.570 -0.196 0.000 2.264 450 I HA -0.338 3.829 4.170 -0.004 0.000 0.248 450 I C 2.669 178.719 176.117 -0.112 0.000 1.111 450 I CA 2.054 63.266 61.300 -0.146 0.000 1.382 450 I CB -0.318 37.609 38.000 -0.121 0.000 1.060 450 I HN 0.424 nan 8.210 nan 0.000 0.418 451 Q N 0.991 120.732 119.800 -0.099 0.000 2.083 451 Q HA -0.197 4.140 4.340 -0.004 0.000 0.198 451 Q C 1.986 177.932 176.000 -0.090 0.000 0.969 451 Q CA 1.499 57.252 55.803 -0.084 0.000 0.838 451 Q CB -0.090 28.607 28.738 -0.070 0.000 0.900 451 Q HN 0.529 nan 8.270 nan 0.000 0.436 452 N N 0.173 118.835 118.700 -0.063 0.000 2.104 452 N HA -0.156 4.582 4.740 -0.004 0.000 0.190 452 N C 1.969 177.477 175.510 -0.003 0.000 1.024 452 N CA 1.299 54.341 53.050 -0.013 0.000 0.853 452 N CB -0.078 38.487 38.487 0.130 0.000 1.008 452 N HN 0.290 nan 8.380 nan 0.000 0.424 453 L N 1.369 122.593 121.223 0.001 0.000 2.046 453 L HA -0.140 4.197 4.340 -0.004 0.000 0.208 453 L C 2.096 178.973 176.870 0.011 0.000 1.077 453 L CA 1.206 56.076 54.840 0.050 0.000 0.747 453 L CB -0.373 41.715 42.059 0.048 0.000 0.896 453 L HN 0.147 nan 8.230 nan 0.000 0.432 454 E N -0.065 120.108 120.200 -0.045 0.000 2.204 454 E HA -0.190 4.157 4.350 -0.004 0.000 0.195 454 E C 2.266 178.823 176.600 -0.072 0.000 0.990 454 E CA 0.719 57.087 56.400 -0.054 0.000 0.821 454 E CB 0.010 29.668 29.700 -0.069 0.000 0.750 454 E HN 0.421 nan 8.360 nan 0.000 0.477 455 R N -0.807 119.611 120.500 -0.137 0.000 2.189 455 R HA -0.019 4.319 4.340 -0.004 0.000 0.218 455 R C 1.450 177.661 176.300 -0.149 0.000 1.074 455 R CA 0.790 56.756 56.100 -0.223 0.000 0.991 455 R CB 0.247 30.244 30.300 -0.505 0.000 0.883 455 R HN 0.294 nan 8.270 nan 0.000 0.457 456 G N -1.099 107.677 108.800 -0.041 0.000 2.192 456 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.193 456 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.193 456 G C -0.204 174.836 174.900 0.232 0.000 0.999 456 G CA -0.558 44.592 45.100 0.083 0.000 0.659 456 G HN 0.084 nan 8.290 nan 0.000 0.503 457 Y N 1.359 121.695 120.300 0.060 0.000 2.379 457 Y HA 0.712 5.261 4.550 -0.002 0.000 0.337 457 Y C 1.341 177.286 175.900 0.076 0.000 1.238 457 Y CA -0.674 57.466 58.100 0.067 0.000 1.405 457 Y CB 0.459 38.951 38.460 0.054 0.000 1.310 457 Y HN 0.129 nan 8.280 nan 0.000 0.569 458 R N 0.713 121.347 120.500 0.222 0.000 3.018 458 R HA 0.376 4.714 4.340 -0.004 0.000 0.243 458 R C -0.470 175.850 176.300 0.033 0.000 1.315 458 R CA -1.508 54.638 56.100 0.076 0.000 1.039 458 R CB 1.043 31.389 30.300 0.076 0.000 1.315 458 R HN 0.735 nan 8.270 nan 0.000 0.492 459 M N 1.648 121.096 119.600 -0.252 0.000 2.252 459 M HA 0.033 4.511 4.480 -0.004 0.000 0.348 459 M C -0.335 175.972 176.300 0.012 0.000 1.334 459 M CA -0.002 55.124 55.300 -0.290 0.000 1.071 459 M CB 0.590 32.683 32.600 -0.846 0.000 1.763 459 M HN 0.159 nan 8.290 nan 0.000 0.452 460 V N 6.879 126.773 119.914 -0.033 0.000 2.694 460 V HA -0.049 4.068 4.120 -0.004 0.000 0.306 460 V C 0.636 176.652 176.094 -0.130 0.000 1.054 460 V CA 0.248 62.509 62.300 -0.064 0.000 1.161 460 V CB -0.053 31.720 31.823 -0.082 0.000 0.916 460 V HN 0.832 nan 8.190 nan 0.000 0.490 461 R N 4.930 125.207 120.500 -0.371 0.000 2.526 461 R HA -0.008 4.330 4.340 -0.004 0.000 0.319 461 R C -2.221 173.915 176.300 -0.273 0.000 0.888 461 R CA -0.807 54.911 56.100 -0.637 0.000 1.127 461 R CB -0.429 29.419 30.300 -0.753 0.000 0.888 461 R HN 0.521 nan 8.270 nan 0.000 0.410 462 P HA -0.041 nan 4.420 nan 0.000 0.269 462 P C -0.681 176.561 177.300 -0.096 0.000 1.215 462 P CA -0.001 63.044 63.100 -0.091 0.000 0.780 462 P CB 0.508 32.186 31.700 -0.038 0.000 0.898 463 D N 2.392 122.753 120.400 -0.065 0.000 2.455 463 D HA -0.005 4.632 4.640 -0.004 0.000 0.241 463 D C 0.719 176.996 176.300 -0.038 0.000 1.138 463 D CA 0.649 54.617 54.000 -0.053 0.000 0.877 463 D CB -0.249 40.530 40.800 -0.035 0.000 1.187 463 D HN 0.352 nan 8.370 nan 0.000 0.451 464 N N -0.079 118.596 118.700 -0.042 0.000 2.782 464 N HA -0.205 4.533 4.740 -0.004 0.000 0.251 464 N C -0.470 175.022 175.510 -0.031 0.000 1.101 464 N CA 0.327 53.360 53.050 -0.027 0.000 0.764 464 N CB -1.694 36.792 38.487 -0.001 0.000 1.122 464 N HN 0.385 nan 8.380 nan 0.000 0.561 465 C N 2.393 121.663 119.300 -0.050 0.000 2.325 465 C HA 0.376 4.834 4.460 -0.004 0.000 0.347 465 C C -1.717 173.245 174.990 -0.046 0.000 1.263 465 C CA -1.435 57.559 59.018 -0.041 0.000 1.806 465 C CB -0.212 27.504 27.740 -0.040 0.000 2.405 465 C HN 0.161 nan 8.230 nan 0.000 0.537 466 P HA 0.089 nan 4.420 nan 0.000 0.264 466 P C 0.493 177.763 177.300 -0.049 0.000 1.193 466 P CA 0.479 63.537 63.100 -0.070 0.000 0.763 466 P CB 0.541 32.175 31.700 -0.110 0.000 0.810 467 E N 2.728 122.898 120.200 -0.049 0.000 2.160 467 E HA -0.231 4.117 4.350 -0.004 0.000 0.195 467 E C 1.245 177.849 176.600 0.006 0.000 0.991 467 E CA 1.652 58.057 56.400 0.009 0.000 0.810 467 E CB -0.253 29.443 29.700 -0.007 0.000 0.742 467 E HN 0.505 nan 8.360 nan 0.000 0.466 468 E N -0.439 119.687 120.200 -0.122 0.000 2.051 468 E HA -0.192 4.156 4.350 -0.004 0.000 0.192 468 E C 1.969 178.525 176.600 -0.072 0.000 0.991 468 E CA 1.216 57.488 56.400 -0.214 0.000 0.799 468 E CB -0.238 29.052 29.700 -0.684 0.000 0.748 468 E HN 0.214 nan 8.360 nan 0.000 0.449 469 L N 0.232 121.408 121.223 -0.078 0.000 2.083 469 L HA -0.192 4.146 4.340 -0.004 0.000 0.209 469 L C 2.191 179.078 176.870 0.028 0.000 1.083 469 L CA 1.657 56.538 54.840 0.068 0.000 0.752 469 L CB -0.580 41.501 42.059 0.037 0.000 0.899 469 L HN 0.164 nan 8.230 nan 0.000 0.433 470 Y N -0.273 119.978 120.300 -0.082 0.000 2.181 470 Y HA -0.229 4.319 4.550 -0.004 0.000 0.288 470 Y C 2.471 178.298 175.900 -0.122 0.000 1.146 470 Y CA 1.723 59.762 58.100 -0.101 0.000 1.164 470 Y CB -0.158 38.267 38.460 -0.058 0.000 0.982 470 Y HN 0.286 nan 8.280 nan 0.000 0.515 471 Q N -0.367 119.365 119.800 -0.114 0.000 2.291 471 Q HA -0.115 4.223 4.340 -0.004 0.000 0.205 471 Q C 2.265 178.157 176.000 -0.181 0.000 0.970 471 Q CA 0.979 56.684 55.803 -0.164 0.000 0.876 471 Q CB -0.502 28.226 28.738 -0.016 0.000 0.935 471 Q HN 0.509 nan 8.270 nan 0.000 0.455 472 L N -0.090 121.065 121.223 -0.113 0.000 2.072 472 L HA -0.046 4.291 4.340 -0.004 0.000 0.205 472 L C 2.072 178.731 176.870 -0.352 0.000 1.079 472 L CA 1.335 56.113 54.840 -0.103 0.000 0.752 472 L CB -0.354 41.747 42.059 0.069 0.000 0.906 472 L HN 0.128 nan 8.230 nan 0.000 0.436 473 M N -1.110 118.147 119.600 -0.571 0.000 2.108 473 M HA -0.238 4.239 4.480 -0.004 0.000 0.261 473 M C 2.317 177.705 176.300 -1.519 0.000 1.066 473 M CA 1.710 56.294 55.300 -1.193 0.000 1.107 473 M CB -0.508 31.276 32.600 -1.361 0.000 1.356 473 M HN 0.161 nan 8.290 nan 0.000 0.406 474 R N 0.498 120.431 120.500 -0.945 0.000 2.081 474 R HA -0.069 4.268 4.340 -0.004 0.000 0.235 474 R C 2.198 178.280 176.300 -0.362 0.000 1.131 474 R CA 1.241 57.013 56.100 -0.546 0.000 0.960 474 R CB -0.652 29.422 30.300 -0.377 0.000 0.856 474 R HN 0.404 nan 8.270 nan 0.000 0.436 475 L N 0.064 121.099 121.223 -0.314 0.000 2.079 475 L HA -0.265 4.072 4.340 -0.004 0.000 0.210 475 L C 2.579 179.309 176.870 -0.234 0.000 1.081 475 L CA 1.091 55.809 54.840 -0.203 0.000 0.752 475 L CB -0.573 41.404 42.059 -0.136 0.000 0.896 475 L HN 0.327 nan 8.230 nan 0.000 0.433 476 C N -1.226 117.831 119.300 -0.406 0.000 2.419 476 C HA -0.151 4.306 4.460 -0.004 0.000 0.281 476 C C 1.862 176.655 174.990 -0.327 0.000 1.336 476 C CA 0.131 58.916 59.018 -0.387 0.000 1.770 476 C CB -0.964 26.452 27.740 -0.540 0.000 1.929 476 C HN 0.657 nan 8.230 nan 0.000 0.509 477 W N 1.251 122.261 121.300 -0.483 0.000 3.223 477 W HA 0.292 4.949 4.660 -0.004 0.000 0.389 477 W C 0.625 176.992 176.519 -0.254 0.000 1.118 477 W CA -1.016 55.765 57.345 -0.939 0.000 1.902 477 W CB -0.829 27.984 29.460 -1.078 0.000 1.094 477 W HN 0.315 nan 8.180 nan 0.000 0.666 478 K N 1.077 121.554 120.400 0.127 0.000 2.469 478 K HA -0.097 4.220 4.320 -0.004 0.000 0.274 478 K C 1.221 178.015 176.600 0.323 0.000 0.983 478 K CA 0.298 56.692 56.287 0.177 0.000 0.974 478 K CB 1.276 33.824 32.500 0.081 0.000 0.913 478 K HN -0.092 nan 8.250 nan 0.000 0.493 479 E N 2.950 123.293 120.200 0.238 0.000 2.058 479 E HA -0.163 4.184 4.350 -0.004 0.000 0.194 479 E C -0.089 176.604 176.600 0.156 0.000 0.997 479 E CA 1.540 58.068 56.400 0.214 0.000 0.801 479 E CB 0.275 30.055 29.700 0.133 0.000 0.746 479 E HN 0.312 nan 8.360 nan 0.000 0.450 480 R N 0.394 120.963 120.500 0.115 0.000 2.265 480 R HA 0.138 4.475 4.340 -0.004 0.000 0.314 480 R C -1.869 174.483 176.300 0.086 0.000 1.053 480 R CA -1.579 54.569 56.100 0.079 0.000 0.931 480 R CB 0.761 31.091 30.300 0.049 0.000 1.024 480 R HN 0.131 nan 8.270 nan 0.000 0.457 481 P HA -0.291 nan 4.420 nan 0.000 0.217 481 P C 1.026 178.352 177.300 0.043 0.000 1.162 481 P CA 1.452 64.595 63.100 0.071 0.000 0.901 481 P CB 0.151 31.878 31.700 0.045 0.000 0.793 482 E N -0.722 119.492 120.200 0.025 0.000 2.409 482 E HA -0.188 4.159 4.350 -0.004 0.000 0.198 482 E C 0.745 177.337 176.600 -0.012 0.000 1.024 482 E CA 1.194 57.596 56.400 0.003 0.000 0.861 482 E CB -0.863 28.837 29.700 -0.000 0.000 0.788 482 E HN 0.262 nan 8.360 nan 0.000 0.521 483 D N 0.940 121.340 120.400 0.000 0.000 2.333 483 D HA 0.050 4.687 4.640 -0.004 0.000 0.208 483 D C 0.318 176.593 176.300 -0.041 0.000 0.984 483 D CA 0.182 54.170 54.000 -0.019 0.000 0.873 483 D CB 0.107 40.910 40.800 0.004 0.000 0.935 483 D HN 0.160 nan 8.370 nan 0.000 0.521 484 R N 1.834 122.322 120.500 -0.019 0.000 2.543 484 R HA 0.206 4.543 4.340 -0.004 0.000 0.277 484 R C -2.104 174.126 176.300 -0.117 0.000 1.074 484 R CA -1.181 54.890 56.100 -0.049 0.000 1.076 484 R CB 0.196 30.503 30.300 0.012 0.000 0.993 484 R HN 0.049 nan 8.270 nan 0.000 0.459 485 P HA -0.033 nan 4.420 nan 0.000 0.272 485 P C -0.151 177.035 177.300 -0.190 0.000 1.240 485 P CA -0.276 62.693 63.100 -0.218 0.000 0.791 485 P CB 0.445 32.036 31.700 -0.181 0.000 0.978 486 T N -2.170 112.307 114.554 -0.127 0.000 2.726 486 T HA 0.167 4.514 4.350 -0.004 0.000 0.294 486 T C 0.936 175.564 174.700 -0.119 0.000 1.013 486 T CA -0.032 62.015 62.100 -0.088 0.000 0.996 486 T CB -0.123 68.750 68.868 0.008 0.000 1.016 486 T HN 0.116 nan 8.240 nan 0.000 0.529 487 F N 0.063 119.985 119.950 -0.046 0.000 2.416 487 F HA 0.145 4.669 4.527 -0.005 0.000 0.296 487 F C 2.280 178.014 175.800 -0.110 0.000 1.099 487 F CA 0.646 58.566 58.000 -0.134 0.000 1.427 487 F CB -0.465 38.443 39.000 -0.154 0.000 1.079 487 F HN 0.690 nan 8.300 nan 0.000 0.536 488 D N -1.078 119.399 120.400 0.129 0.000 2.149 488 D HA -0.249 4.388 4.640 -0.004 0.000 0.201 488 D C 2.145 178.472 176.300 0.046 0.000 0.972 488 D CA 1.079 55.121 54.000 0.070 0.000 0.835 488 D CB -0.306 40.535 40.800 0.068 0.000 0.966 488 D HN 0.342 nan 8.370 nan 0.000 0.476 489 Y N 0.757 121.026 120.300 -0.053 0.000 2.145 489 Y HA -0.090 4.458 4.550 -0.004 0.000 0.286 489 Y C 2.028 177.864 175.900 -0.108 0.000 1.145 489 Y CA 1.486 59.539 58.100 -0.079 0.000 1.148 489 Y CB -0.335 38.071 38.460 -0.090 0.000 0.981 489 Y HN -0.020 nan 8.280 nan 0.000 0.507 490 L N 0.079 121.251 121.223 -0.084 0.000 2.046 490 L HA -0.232 4.105 4.340 -0.004 0.000 0.208 490 L C 2.811 179.561 176.870 -0.201 0.000 1.077 490 L CA 1.711 56.445 54.840 -0.176 0.000 0.747 490 L CB -0.604 41.358 42.059 -0.162 0.000 0.896 490 L HN 0.194 nan 8.230 nan 0.000 0.432 491 R N 0.375 120.794 120.500 -0.135 0.000 2.082 491 R HA -0.211 4.126 4.340 -0.004 0.000 0.234 491 R C 2.631 178.841 176.300 -0.151 0.000 1.136 491 R CA 2.226 58.264 56.100 -0.103 0.000 0.935 491 R CB -0.356 29.911 30.300 -0.055 0.000 0.842 491 R HN 0.467 nan 8.270 nan 0.000 0.430 492 S N -0.094 115.497 115.700 -0.183 0.000 2.370 492 S HA -0.126 4.341 4.470 -0.004 0.000 0.226 492 S C 2.141 176.554 174.600 -0.312 0.000 1.033 492 S CA 1.636 59.717 58.200 -0.199 0.000 1.011 492 S CB -0.773 62.321 63.200 -0.177 0.000 0.852 492 S HN 0.206 nan 8.310 nan 0.000 0.457 493 V N 2.167 121.768 119.914 -0.523 0.000 2.295 493 V HA -0.105 4.012 4.120 -0.004 0.000 0.246 493 V C 2.591 178.230 176.094 -0.758 0.000 1.049 493 V CA 1.897 63.772 62.300 -0.708 0.000 1.024 493 V CB -0.832 30.450 31.823 -0.902 0.000 0.648 493 V HN 0.472 nan 8.190 nan 0.000 0.447 494 L N -0.461 120.468 121.223 -0.490 0.000 2.191 494 L HA -0.174 4.163 4.340 -0.004 0.000 0.212 494 L C 2.476 179.322 176.870 -0.040 0.000 1.103 494 L CA 1.398 56.082 54.840 -0.261 0.000 0.769 494 L CB -0.494 41.535 42.059 -0.050 0.000 0.908 494 L HN 0.408 nan 8.230 nan 0.000 0.438 495 E N -0.295 119.878 120.200 -0.045 0.000 2.152 495 E HA -0.179 4.169 4.350 -0.004 0.000 0.192 495 E C 1.547 178.206 176.600 0.098 0.000 0.983 495 E CA 0.817 57.280 56.400 0.105 0.000 0.818 495 E CB 0.096 29.834 29.700 0.064 0.000 0.758 495 E HN 0.441 nan 8.360 nan 0.000 0.467 496 D N 0.178 120.566 120.400 -0.021 0.000 2.117 496 D HA -0.122 4.515 4.640 -0.004 0.000 0.198 496 D C 1.669 178.088 176.300 0.199 0.000 0.982 496 D CA 0.792 54.810 54.000 0.029 0.000 0.828 496 D CB -0.157 40.623 40.800 -0.034 0.000 0.967 496 D HN 0.092 nan 8.370 nan 0.000 0.464 497 F N 0.604 120.575 119.950 0.035 0.000 2.126 497 F HA -0.134 4.390 4.527 -0.005 0.000 0.299 497 F C 2.250 178.107 175.800 0.094 0.000 1.096 497 F CA 0.199 58.228 58.000 0.049 0.000 1.255 497 F CB -1.413 37.619 39.000 0.053 0.000 0.997 497 F HN -0.042 nan 8.300 nan 0.000 0.479 498 F N 1.768 121.832 119.950 0.189 0.000 2.075 498 F HA -0.202 4.323 4.527 -0.004 0.000 0.297 498 F C 2.618 178.460 175.800 0.071 0.000 1.113 498 F CA 2.311 60.374 58.000 0.104 0.000 1.218 498 F CB -1.181 37.862 39.000 0.071 0.000 0.984 498 F HN 0.020 nan 8.300 nan 0.000 0.472 499 T N -1.289 113.043 114.554 -0.370 0.000 2.962 499 T HA 0.080 4.428 4.350 -0.004 0.000 0.270 499 T C 1.805 176.367 174.700 -0.230 0.000 1.088 499 T CA 0.691 62.505 62.100 -0.477 0.000 1.127 499 T CB -0.963 67.750 68.868 -0.258 0.000 0.883 499 T HN 0.312 nan 8.240 nan 0.000 0.493 500 A N 1.253 124.020 122.820 -0.088 0.000 2.291 500 A HA 0.457 4.774 4.320 -0.004 0.000 0.220 500 A C 1.596 179.156 177.584 -0.041 0.000 1.262 500 A CA 0.644 52.659 52.037 -0.037 0.000 0.867 500 A CB -0.677 18.339 19.000 0.027 0.000 0.888 500 A HN 0.761 nan 8.150 nan 0.000 0.487 501 T N -5.294 109.219 114.554 -0.069 0.000 2.420 501 T HA 0.756 5.103 4.350 -0.004 0.000 0.183 501 T C 0.020 174.691 174.700 -0.048 0.000 0.729 501 T CA 1.134 63.213 62.100 -0.034 0.000 1.365 501 T CB 0.644 69.522 68.868 0.017 0.000 2.215 501 T HN 1.264 nan 8.240 nan 0.000 0.423 502 E N 0.000 120.205 120.200 0.008 0.000 2.725 502 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 502 E CA 0.000 nan 56.400 nan 0.000 0.976 502 E CB 0.000 nan 29.700 nan 0.000 0.812 502 E HN 0.000 nan 8.360 nan 0.000 0.440