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 2gxa_1_G DATA FIRST_RESID 308 DATA SEQUENCE TEKFDFGTMV QWAYDHKYAE ESKIAYEYAL AAGSDSNARA FLATNSQAKH DATA SEQUENCE VKDCATMVRH YLRAETQALS MPAYIKARCK LATGEGSWKS ILTFFNYQNI DATA SEQUENCE ELITFINALK LWLKGIPKKN CLAFIGPPNT GKSMLCNSLI HFLGGSVLSF DATA SEQUENCE ANHKSHFWLA SLADTRAALV DDATHACWRY FDTYLRNALD GYPVSIDRKH DATA SEQUENCE KAAVQIKAPP LLVTSNIDVQ AEDRYLYLHS RVQTFRFEQP CTDESGEQPF DATA SEQUENCE NITDADWKSF FVRLWGRLDL 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 308 T HA 0.000 nan 4.350 nan 0.000 0.228 308 T C 0.000 174.714 174.700 0.024 0.000 1.109 308 T CA 0.000 62.109 62.100 0.015 0.000 1.349 308 T CB 0.000 68.876 68.868 0.012 0.000 0.612 309 E N 0.822 121.041 120.200 0.033 0.000 2.250 309 E HA 0.897 5.247 4.350 0.000 0.000 0.269 309 E C 0.295 176.935 176.600 0.066 0.000 1.018 309 E CA -0.278 56.146 56.400 0.040 0.000 0.873 309 E CB 0.403 30.122 29.700 0.033 0.000 1.134 309 E HN 1.501 nan 8.360 nan 0.000 0.403 310 K N 0.849 121.288 120.400 0.064 0.000 2.350 310 K HA 0.512 4.832 4.320 0.000 0.000 0.279 310 K C -0.272 176.406 176.600 0.129 0.000 1.027 310 K CA -0.394 55.949 56.287 0.093 0.000 0.969 310 K CB 0.037 32.575 32.500 0.062 0.000 0.954 310 K HN 0.839 nan 8.250 nan 0.000 0.474 311 F N 2.882 122.854 119.950 0.036 0.000 2.494 311 F HA 0.255 4.783 4.527 0.000 0.000 0.369 311 F C 0.166 176.000 175.800 0.057 0.000 1.098 311 F CA -0.723 57.309 58.000 0.053 0.000 1.154 311 F CB 0.539 39.564 39.000 0.042 0.000 1.103 311 F HN 0.689 nan 8.300 nan 0.000 0.549 312 D N 6.046 126.112 120.400 -0.557 0.000 2.396 312 D HA 0.074 4.715 4.640 0.000 0.000 0.225 312 D C 0.848 176.671 176.300 -0.795 0.000 1.121 312 D CA -0.335 53.369 54.000 -0.492 0.000 0.853 312 D CB 0.287 40.954 40.800 -0.221 0.000 1.043 312 D HN 0.464 nan 8.370 nan 0.000 0.500 313 F N 3.852 123.291 119.950 -0.853 0.000 2.065 313 F HA -0.034 4.493 4.527 0.000 0.000 0.298 313 F C 2.123 177.781 175.800 -0.238 0.000 1.112 313 F CA 2.267 59.934 58.000 -0.555 0.000 1.212 313 F CB -0.547 38.357 39.000 -0.160 0.000 0.975 313 F HN 0.496 nan 8.300 nan 0.000 0.476 314 G N -0.783 107.919 108.800 -0.163 0.000 2.513 314 G HA2 -0.347 3.613 3.960 0.000 0.000 0.219 314 G HA3 -0.347 3.613 3.960 0.000 0.000 0.219 314 G C 1.668 176.441 174.900 -0.213 0.000 1.160 314 G CA 1.654 46.653 45.100 -0.169 0.000 0.767 314 G HN 0.422 nan 8.290 nan 0.000 0.571 315 T N 0.688 115.128 114.554 -0.191 0.000 2.635 315 T HA -0.215 4.135 4.350 0.000 0.000 0.267 315 T C 2.267 176.924 174.700 -0.070 0.000 1.040 315 T CA 1.616 63.654 62.100 -0.102 0.000 1.156 315 T CB -0.265 68.556 68.868 -0.077 0.000 0.863 315 T HN 0.291 nan 8.240 nan 0.000 0.430 316 M N 0.774 120.260 119.600 -0.190 0.000 2.082 316 M HA -0.159 4.321 4.480 0.000 0.000 0.258 316 M C 2.223 178.432 176.300 -0.152 0.000 1.069 316 M CA 1.638 56.778 55.300 -0.266 0.000 1.102 316 M CB -0.403 31.943 32.600 -0.425 0.000 1.336 316 M HN 0.099 nan 8.290 nan 0.000 0.404 317 V N 0.548 120.259 119.914 -0.339 0.000 2.282 317 V HA -0.324 3.796 4.120 0.000 0.000 0.249 317 V C 2.525 178.635 176.094 0.026 0.000 1.057 317 V CA 1.899 64.082 62.300 -0.196 0.000 1.032 317 V CB -0.977 30.670 31.823 -0.293 0.000 0.645 317 V HN 0.557 nan 8.190 nan 0.000 0.447 318 Q N -1.277 118.524 119.800 0.002 0.000 2.014 318 Q HA -0.284 4.057 4.340 0.000 0.000 0.207 318 Q C 1.943 178.010 176.000 0.113 0.000 0.993 318 Q CA 2.619 58.441 55.803 0.031 0.000 0.850 318 Q CB -0.581 28.151 28.738 -0.010 0.000 0.916 318 Q HN 0.823 nan 8.270 nan 0.000 0.417 319 W N 0.949 122.222 121.300 -0.044 0.000 2.298 319 W HA -0.330 4.330 4.660 0.000 0.000 0.328 319 W C 2.329 178.850 176.519 0.003 0.000 1.259 319 W CA 3.091 60.433 57.345 -0.004 0.000 1.251 319 W CB -0.859 28.674 29.460 0.121 0.000 1.161 319 W HN 0.186 nan 8.180 nan 0.000 0.466 320 A N -0.486 122.388 122.820 0.090 0.000 1.884 320 A HA -0.337 3.983 4.320 0.000 0.000 0.219 320 A C 1.981 179.438 177.584 -0.211 0.000 1.197 320 A CA 2.130 54.063 52.037 -0.173 0.000 0.637 320 A CB -1.887 17.171 19.000 0.097 0.000 0.827 320 A HN 0.683 nan 8.150 nan 0.000 0.450 321 Y N 1.175 121.386 120.300 -0.148 0.000 2.165 321 Y HA -0.253 4.297 4.550 0.001 0.000 0.286 321 Y C 1.999 177.749 175.900 -0.249 0.000 1.155 321 Y CA 2.143 60.168 58.100 -0.125 0.000 1.164 321 Y CB -0.262 38.174 38.460 -0.039 0.000 0.978 321 Y HN 0.390 nan 8.280 nan 0.000 0.513 322 D N -0.946 119.359 120.400 -0.158 0.000 2.123 322 D HA -0.195 4.445 4.640 0.000 0.000 0.196 322 D C 1.621 177.548 176.300 -0.622 0.000 0.992 322 D CA 1.618 55.405 54.000 -0.355 0.000 0.833 322 D CB -0.432 40.115 40.800 -0.421 0.000 0.954 322 D HN 0.558 nan 8.370 nan 0.000 0.455 323 H N 0.523 119.188 119.070 -0.674 0.000 2.547 323 H HA 0.133 4.689 4.556 0.000 0.000 0.266 323 H C 0.557 175.400 175.328 -0.808 0.000 0.988 323 H CA 0.245 55.721 56.048 -0.954 0.000 1.147 323 H CB 0.271 28.932 29.762 -1.835 0.000 1.365 323 H HN 0.162 nan 8.280 nan 0.000 0.589 324 K N 0.105 120.206 120.400 -0.498 0.000 3.016 324 K HA -0.219 4.102 4.320 0.000 0.000 0.262 324 K C -0.784 175.743 176.600 -0.122 0.000 1.043 324 K CA 0.407 56.494 56.287 -0.334 0.000 0.761 324 K CB -1.780 30.559 32.500 -0.267 0.000 1.230 324 K HN 0.496 nan 8.250 nan 0.000 0.485 325 Y N -0.268 119.915 120.300 -0.196 0.000 2.393 325 Y HA 0.203 4.753 4.550 0.000 0.000 0.338 325 Y C 1.316 177.157 175.900 -0.099 0.000 1.029 325 Y CA -0.373 57.635 58.100 -0.154 0.000 1.239 325 Y CB 1.079 39.399 38.460 -0.233 0.000 1.170 325 Y HN 0.232 nan 8.280 nan 0.000 0.515 326 A N 2.790 125.666 122.820 0.094 0.000 2.498 326 A HA 0.104 4.424 4.320 0.000 0.000 0.238 326 A C 0.012 177.612 177.584 0.028 0.000 1.225 326 A CA -0.369 51.694 52.037 0.043 0.000 0.978 326 A CB 0.162 19.168 19.000 0.010 0.000 1.142 326 A HN 0.775 nan 8.150 nan 0.000 0.552 327 E N 0.415 120.627 120.200 0.020 0.000 2.133 327 E HA 0.433 4.784 4.350 0.000 0.000 0.274 327 E C -0.267 176.343 176.600 0.017 0.000 0.930 327 E CA -0.606 55.798 56.400 0.007 0.000 0.770 327 E CB 1.178 30.872 29.700 -0.011 0.000 1.104 327 E HN 0.283 nan 8.360 nan 0.000 0.403 328 E N 1.885 122.106 120.200 0.034 0.000 2.164 328 E HA -0.388 3.963 4.350 0.000 0.000 0.233 328 E C 1.713 178.348 176.600 0.057 0.000 1.073 328 E CA 2.394 58.829 56.400 0.059 0.000 0.941 328 E CB -0.296 29.436 29.700 0.054 0.000 0.820 328 E HN 0.658 nan 8.360 nan 0.000 0.486 329 S N 0.236 115.955 115.700 0.032 0.000 2.406 329 S HA -0.361 4.109 4.470 0.000 0.000 0.242 329 S C 1.849 176.465 174.600 0.027 0.000 1.079 329 S CA 2.307 60.519 58.200 0.020 0.000 1.133 329 S CB -0.189 62.999 63.200 -0.020 0.000 1.005 329 S HN 0.221 nan 8.310 nan 0.000 0.443 330 K N 0.170 120.557 120.400 -0.021 0.000 1.974 330 K HA 0.060 4.380 4.320 0.000 0.000 0.211 330 K C 2.124 178.729 176.600 0.008 0.000 1.039 330 K CA 1.480 57.724 56.287 -0.073 0.000 0.947 330 K CB -0.499 31.841 32.500 -0.267 0.000 0.735 330 K HN 0.418 nan 8.250 nan 0.000 0.441 331 I N 1.261 121.841 120.570 0.017 0.000 2.203 331 I HA -0.459 3.712 4.170 0.000 0.000 0.237 331 I C 2.386 178.649 176.117 0.242 0.000 0.993 331 I CA 1.762 63.193 61.300 0.219 0.000 1.277 331 I CB -0.662 37.446 38.000 0.180 0.000 0.984 331 I HN 0.448 nan 8.210 nan 0.000 0.402 332 A N -0.020 122.897 122.820 0.162 0.000 1.848 332 A HA -0.345 3.975 4.320 0.000 0.000 0.217 332 A C 2.187 179.908 177.584 0.228 0.000 1.220 332 A CA 2.388 54.533 52.037 0.179 0.000 0.645 332 A CB -1.499 17.631 19.000 0.216 0.000 0.842 332 A HN 0.567 nan 8.150 nan 0.000 0.451 333 Y N 0.530 120.885 120.300 0.092 0.000 2.014 333 Y HA -0.322 4.228 4.550 0.001 0.000 0.272 333 Y C 2.444 178.404 175.900 0.101 0.000 1.164 333 Y CA 2.858 61.002 58.100 0.074 0.000 1.114 333 Y CB -0.749 37.725 38.460 0.024 0.000 0.961 333 Y HN 0.449 nan 8.280 nan 0.000 0.489 334 E N -0.709 119.577 120.200 0.144 0.000 2.086 334 E HA -0.284 4.067 4.350 0.000 0.000 0.200 334 E C 2.111 178.856 176.600 0.241 0.000 1.012 334 E CA 1.894 58.379 56.400 0.141 0.000 0.812 334 E CB -0.878 28.974 29.700 0.254 0.000 0.743 334 E HN 0.655 nan 8.360 nan 0.000 0.453 335 Y N 0.121 120.449 120.300 0.047 0.000 2.145 335 Y HA -0.150 4.400 4.550 0.001 0.000 0.286 335 Y C 2.149 177.846 175.900 -0.338 0.000 1.145 335 Y CA 1.484 59.256 58.100 -0.547 0.000 1.148 335 Y CB -0.869 37.120 38.460 -0.785 0.000 0.981 335 Y HN 0.117 nan 8.280 nan 0.000 0.507 336 A N -0.422 122.349 122.820 -0.081 0.000 2.076 336 A HA -0.167 4.153 4.320 0.000 0.000 0.220 336 A C 2.305 179.794 177.584 -0.158 0.000 1.160 336 A CA 1.701 53.700 52.037 -0.063 0.000 0.653 336 A CB -1.001 18.032 19.000 0.055 0.000 0.801 336 A HN 0.545 nan 8.150 nan 0.000 0.455 337 L N -1.333 119.760 121.223 -0.217 0.000 2.095 337 L HA -0.052 4.289 4.340 0.000 0.000 0.204 337 L C 2.822 179.590 176.870 -0.170 0.000 1.080 337 L CA 0.822 55.537 54.840 -0.207 0.000 0.759 337 L CB -0.392 41.509 42.059 -0.262 0.000 0.914 337 L HN 0.387 nan 8.230 nan 0.000 0.439 338 A N -0.017 122.677 122.820 -0.211 0.000 2.248 338 A HA 0.020 4.340 4.320 0.000 0.000 0.210 338 A C 2.308 179.709 177.584 -0.305 0.000 1.174 338 A CA 1.079 52.973 52.037 -0.239 0.000 0.750 338 A CB -0.507 18.283 19.000 -0.350 0.000 0.780 338 A HN 0.386 nan 8.150 nan 0.000 0.478 339 A N -0.473 122.177 122.820 -0.283 0.000 2.067 339 A HA 0.185 4.506 4.320 0.000 0.000 0.219 339 A C 2.214 179.715 177.584 -0.138 0.000 1.158 339 A CA 1.468 53.370 52.037 -0.225 0.000 0.661 339 A CB -0.901 18.008 19.000 -0.152 0.000 0.801 339 A HN 0.631 nan 8.150 nan 0.000 0.452 340 G N -0.017 108.716 108.800 -0.113 0.000 2.418 340 G HA2 -0.072 3.888 3.960 0.000 0.000 0.217 340 G HA3 -0.072 3.888 3.960 0.000 0.000 0.217 340 G C 1.277 176.138 174.900 -0.065 0.000 1.158 340 G CA 1.416 46.472 45.100 -0.073 0.000 0.771 340 G HN 1.003 nan 8.290 nan 0.000 0.545 341 S N -0.853 114.802 115.700 -0.075 0.000 2.661 341 S HA 0.364 4.835 4.470 0.000 0.000 0.245 341 S C -0.729 173.827 174.600 -0.073 0.000 1.117 341 S CA -0.537 57.629 58.200 -0.056 0.000 1.091 341 S CB 0.676 63.857 63.200 -0.032 0.000 0.887 341 S HN 0.146 nan 8.310 nan 0.000 0.491 342 D N 1.724 122.056 120.400 -0.114 0.000 2.478 342 D HA 0.200 4.840 4.640 0.000 0.000 0.240 342 D C 1.073 177.301 176.300 -0.120 0.000 1.364 342 D CA -0.007 53.910 54.000 -0.139 0.000 0.987 342 D CB 2.031 42.674 40.800 -0.261 0.000 1.328 342 D HN 0.204 nan 8.370 nan 0.000 0.584 343 S N 3.509 119.173 115.700 -0.060 0.000 2.392 343 S HA -0.275 4.195 4.470 0.000 0.000 0.232 343 S C 1.553 176.156 174.600 0.005 0.000 1.041 343 S CA 1.389 59.574 58.200 -0.024 0.000 1.026 343 S CB -0.098 63.099 63.200 -0.006 0.000 0.845 343 S HN 0.491 nan 8.310 nan 0.000 0.465 344 N N 2.204 120.908 118.700 0.005 0.000 2.171 344 N HA 0.135 4.875 4.740 0.000 0.000 0.184 344 N C 1.878 177.484 175.510 0.161 0.000 1.021 344 N CA 1.482 54.601 53.050 0.115 0.000 0.854 344 N CB -0.816 37.733 38.487 0.103 0.000 0.994 344 N HN 0.495 nan 8.380 nan 0.000 0.426 345 A N 0.661 123.361 122.820 -0.199 0.000 1.908 345 A HA -0.144 4.176 4.320 0.000 0.000 0.218 345 A C 2.258 179.792 177.584 -0.083 0.000 1.181 345 A CA 1.421 53.148 52.037 -0.517 0.000 0.627 345 A CB -0.670 17.712 19.000 -1.031 0.000 0.818 345 A HN 0.353 nan 8.150 nan 0.000 0.445 346 R N -0.693 119.761 120.500 -0.076 0.000 2.120 346 R HA -0.085 4.256 4.340 0.000 0.000 0.234 346 R C 2.290 178.609 176.300 0.033 0.000 1.123 346 R CA 1.185 57.271 56.100 -0.022 0.000 0.975 346 R CB -0.314 29.965 30.300 -0.035 0.000 0.866 346 R HN 0.504 nan 8.270 nan 0.000 0.446 347 A N 0.268 123.151 122.820 0.106 0.000 1.930 347 A HA -0.173 4.148 4.320 0.000 0.000 0.217 347 A C 1.859 179.492 177.584 0.082 0.000 1.175 347 A CA 1.005 53.133 52.037 0.151 0.000 0.627 347 A CB -0.658 18.511 19.000 0.281 0.000 0.815 347 A HN 0.476 nan 8.150 nan 0.000 0.443 348 F N 1.001 120.932 119.950 -0.031 0.000 2.046 348 F HA -0.186 4.341 4.527 0.000 0.000 0.297 348 F C 1.771 177.413 175.800 -0.264 0.000 1.123 348 F CA 1.991 59.729 58.000 -0.436 0.000 1.199 348 F CB -0.511 38.441 39.000 -0.080 0.000 0.972 348 F HN 0.122 nan 8.300 nan 0.000 0.474 349 L N 0.087 121.183 121.223 -0.212 0.000 2.447 349 L HA -0.172 4.169 4.340 0.000 0.000 0.225 349 L C 2.402 179.123 176.870 -0.248 0.000 1.148 349 L CA 0.802 55.481 54.840 -0.269 0.000 0.808 349 L CB -1.062 40.974 42.059 -0.039 0.000 0.928 349 L HN 0.372 nan 8.230 nan 0.000 0.448 350 A N -1.180 121.516 122.820 -0.207 0.000 2.147 350 A HA 0.074 4.394 4.320 0.000 0.000 0.211 350 A C 1.188 178.673 177.584 -0.164 0.000 1.160 350 A CA 0.150 52.105 52.037 -0.136 0.000 0.781 350 A CB -0.244 18.719 19.000 -0.062 0.000 0.842 350 A HN 0.274 nan 8.150 nan 0.000 0.475 351 T N 1.416 115.804 114.554 -0.277 0.000 2.926 351 T HA 0.059 4.409 4.350 0.000 0.000 0.307 351 T C 0.819 175.403 174.700 -0.194 0.000 1.059 351 T CA -0.170 61.795 62.100 -0.225 0.000 1.122 351 T CB 0.467 69.135 68.868 -0.333 0.000 0.972 351 T HN 0.326 nan 8.240 nan 0.000 0.545 352 N N 1.082 119.717 118.700 -0.108 0.000 2.412 352 N HA -0.019 4.721 4.740 0.000 0.000 0.184 352 N C 0.724 176.167 175.510 -0.112 0.000 1.101 352 N CA 0.232 53.224 53.050 -0.097 0.000 0.881 352 N CB 0.284 38.736 38.487 -0.059 0.000 0.969 352 N HN 0.664 nan 8.380 nan 0.000 0.459 353 S N -0.485 115.137 115.700 -0.129 0.000 2.422 353 S HA 0.271 4.742 4.470 0.000 0.000 0.226 353 S C 0.855 175.322 174.600 -0.222 0.000 1.242 353 S CA -0.670 57.420 58.200 -0.183 0.000 1.231 353 S CB 0.559 63.619 63.200 -0.233 0.000 1.067 353 S HN 0.014 nan 8.310 nan 0.000 0.462 354 Q N 1.494 121.160 119.800 -0.223 0.000 2.061 354 Q HA -0.083 4.257 4.340 0.000 0.000 0.204 354 Q C 2.432 178.469 176.000 0.062 0.000 0.984 354 Q CA 1.743 57.389 55.803 -0.260 0.000 0.846 354 Q CB -0.553 27.875 28.738 -0.518 0.000 0.902 354 Q HN 0.823 nan 8.270 nan 0.000 0.421 355 A N 1.995 124.811 122.820 -0.007 0.000 1.859 355 A HA -0.344 3.976 4.320 0.000 0.000 0.218 355 A C 2.105 179.696 177.584 0.012 0.000 1.209 355 A CA 2.202 54.256 52.037 0.029 0.000 0.639 355 A CB -0.711 18.278 19.000 -0.019 0.000 0.835 355 A HN 0.245 nan 8.150 nan 0.000 0.450 356 K N -0.937 119.392 120.400 -0.118 0.000 2.113 356 K HA -0.231 4.089 4.320 0.000 0.000 0.208 356 K C 1.879 178.416 176.600 -0.105 0.000 1.047 356 K CA 2.189 58.368 56.287 -0.179 0.000 0.928 356 K CB -0.418 31.880 32.500 -0.336 0.000 0.716 356 K HN 0.719 nan 8.250 nan 0.000 0.446 357 H N -0.574 118.600 119.070 0.174 0.000 2.333 357 H HA -0.024 4.532 4.556 0.001 0.000 0.302 357 H C 2.184 177.773 175.328 0.436 0.000 1.075 357 H CA 1.601 57.874 56.048 0.374 0.000 1.348 357 H CB -0.543 29.559 29.762 0.566 0.000 1.393 357 H HN 0.036 nan 8.280 nan 0.000 0.509 358 V N 1.640 121.839 119.914 0.474 0.000 2.231 358 V HA -0.317 3.804 4.120 0.000 0.000 0.248 358 V C 2.634 178.869 176.094 0.235 0.000 1.054 358 V CA 2.307 64.795 62.300 0.314 0.000 1.015 358 V CB -0.599 31.381 31.823 0.262 0.000 0.638 358 V HN 0.321 nan 8.190 nan 0.000 0.444 359 K N 0.022 120.522 120.400 0.168 0.000 2.000 359 K HA -0.289 4.031 4.320 0.000 0.000 0.218 359 K C 1.967 178.645 176.600 0.130 0.000 1.053 359 K CA 2.395 58.741 56.287 0.098 0.000 0.946 359 K CB -0.468 32.051 32.500 0.032 0.000 0.723 359 K HN 0.488 nan 8.250 nan 0.000 0.446 360 D N 0.453 120.950 120.400 0.162 0.000 2.182 360 D HA -0.177 4.463 4.640 0.000 0.000 0.201 360 D C 2.024 178.604 176.300 0.467 0.000 0.986 360 D CA 1.066 55.193 54.000 0.212 0.000 0.847 360 D CB -0.519 40.304 40.800 0.039 0.000 0.942 360 D HN 0.361 nan 8.370 nan 0.000 0.467 361 C N 1.144 120.778 119.300 0.556 0.000 2.442 361 C HA -0.031 4.430 4.460 0.000 0.000 0.279 361 C C 2.919 178.023 174.990 0.190 0.000 1.237 361 C CA 1.490 60.730 59.018 0.370 0.000 1.722 361 C CB -1.005 26.861 27.740 0.211 0.000 2.056 361 C HN 0.342 nan 8.230 nan 0.000 0.469 362 A N 0.364 123.273 122.820 0.150 0.000 1.849 362 A HA -0.190 4.130 4.320 0.000 0.000 0.217 362 A C 2.291 179.897 177.584 0.036 0.000 1.202 362 A CA 3.188 55.273 52.037 0.080 0.000 0.629 362 A CB -1.727 17.308 19.000 0.059 0.000 0.834 362 A HN 0.670 nan 8.150 nan 0.000 0.447 363 T N -0.466 114.100 114.554 0.019 0.000 2.624 363 T HA -0.326 4.024 4.350 0.000 0.000 0.266 363 T C 1.884 176.537 174.700 -0.080 0.000 1.050 363 T CA 2.351 64.398 62.100 -0.088 0.000 1.163 363 T CB -0.379 68.476 68.868 -0.020 0.000 0.861 363 T HN 0.325 nan 8.240 nan 0.000 0.443 364 M N 0.525 120.195 119.600 0.117 0.000 2.108 364 M HA -0.039 4.441 4.480 0.000 0.000 0.261 364 M C 2.235 178.482 176.300 -0.088 0.000 1.066 364 M CA 1.082 56.427 55.300 0.076 0.000 1.107 364 M CB -0.843 31.840 32.600 0.138 0.000 1.356 364 M HN 0.125 nan 8.290 nan 0.000 0.406 365 V N 0.689 120.630 119.914 0.045 0.000 2.244 365 V HA -0.304 3.816 4.120 0.000 0.000 0.244 365 V C 2.362 178.521 176.094 0.108 0.000 1.042 365 V CA 2.315 64.705 62.300 0.151 0.000 1.006 365 V CB -0.935 30.965 31.823 0.129 0.000 0.641 365 V HN 0.544 nan 8.190 nan 0.000 0.446 366 R N -0.660 119.847 120.500 0.011 0.000 2.117 366 R HA -0.238 4.102 4.340 0.000 0.000 0.243 366 R C 2.216 178.514 176.300 -0.003 0.000 1.143 366 R CA 2.061 58.150 56.100 -0.019 0.000 0.968 366 R CB -0.979 29.270 30.300 -0.085 0.000 0.863 366 R HN 0.502 nan 8.270 nan 0.000 0.444 367 H N 0.633 119.668 119.070 -0.058 0.000 2.252 367 H HA -0.196 4.361 4.556 0.001 0.000 0.292 367 H C 2.042 177.366 175.328 -0.008 0.000 1.082 367 H CA 2.290 58.278 56.048 -0.100 0.000 1.229 367 H CB -0.855 28.745 29.762 -0.270 0.000 1.353 367 H HN 0.348 nan 8.280 nan 0.000 0.488 368 Y N 0.645 121.093 120.300 0.247 0.000 2.053 368 Y HA -0.268 4.282 4.550 0.001 0.000 0.277 368 Y C 3.112 179.119 175.900 0.177 0.000 1.159 368 Y CA 0.641 58.859 58.100 0.196 0.000 1.125 368 Y CB -0.523 38.094 38.460 0.262 0.000 0.969 368 Y HN 0.048 nan 8.280 nan 0.000 0.492 369 L N -0.108 121.311 121.223 0.326 0.000 1.978 369 L HA -0.360 3.980 4.340 0.000 0.000 0.218 369 L C 2.673 179.613 176.870 0.117 0.000 1.075 369 L CA 1.938 56.876 54.840 0.163 0.000 0.767 369 L CB -0.721 41.377 42.059 0.065 0.000 0.890 369 L HN 0.280 nan 8.230 nan 0.000 0.434 370 R N 0.205 120.762 120.500 0.095 0.000 2.083 370 R HA -0.213 4.127 4.340 0.000 0.000 0.237 370 R C 2.307 178.652 176.300 0.075 0.000 1.137 370 R CA 1.726 57.863 56.100 0.062 0.000 0.951 370 R CB -0.309 30.019 30.300 0.046 0.000 0.851 370 R HN 0.375 nan 8.270 nan 0.000 0.434 371 A N 0.571 123.460 122.820 0.114 0.000 1.972 371 A HA -0.195 4.125 4.320 0.000 0.000 0.219 371 A C 1.958 179.598 177.584 0.093 0.000 1.169 371 A CA 1.686 53.785 52.037 0.103 0.000 0.635 371 A CB -0.446 18.635 19.000 0.136 0.000 0.810 371 A HN 0.575 nan 8.150 nan 0.000 0.446 372 E N -1.325 118.946 120.200 0.118 0.000 2.208 372 E HA -0.080 4.270 4.350 0.000 0.000 0.193 372 E C 1.830 178.479 176.600 0.081 0.000 0.988 372 E CA 1.258 57.719 56.400 0.102 0.000 0.828 372 E CB 0.053 29.832 29.700 0.132 0.000 0.763 372 E HN 0.615 nan 8.360 nan 0.000 0.478 373 T N 0.312 114.909 114.554 0.072 0.000 2.781 373 T HA -0.085 4.266 4.350 0.000 0.000 0.252 373 T C 1.626 176.332 174.700 0.010 0.000 1.039 373 T CA 0.445 62.585 62.100 0.066 0.000 1.147 373 T CB -0.092 68.802 68.868 0.044 0.000 0.865 373 T HN 0.058 nan 8.240 nan 0.000 0.423 374 Q N 1.042 120.834 119.800 -0.014 0.000 2.290 374 Q HA -0.184 4.156 4.340 0.000 0.000 0.211 374 Q C 2.448 178.442 176.000 -0.011 0.000 0.991 374 Q CA 1.567 57.351 55.803 -0.032 0.000 0.893 374 Q CB -0.685 28.045 28.738 -0.013 0.000 0.913 374 Q HN 0.561 nan 8.270 nan 0.000 0.428 375 A N 0.958 123.788 122.820 0.017 0.000 1.829 375 A HA -0.133 4.188 4.320 0.000 0.000 0.216 375 A C 1.058 178.657 177.584 0.026 0.000 1.207 375 A CA 0.481 52.533 52.037 0.025 0.000 0.622 375 A CB -0.873 18.150 19.000 0.039 0.000 0.846 375 A HN 0.295 nan 8.150 nan 0.000 0.447 376 L N 0.115 121.366 121.223 0.047 0.000 2.515 376 L HA -0.020 4.320 4.340 0.000 0.000 0.313 376 L C 1.121 178.019 176.870 0.048 0.000 1.316 376 L CA 1.230 56.111 54.840 0.067 0.000 0.833 376 L CB -0.417 41.720 42.059 0.129 0.000 1.055 376 L HN 0.580 nan 8.230 nan 0.000 0.577 377 S N 0.711 116.452 115.700 0.068 0.000 2.501 377 S HA 0.419 4.889 4.470 0.000 0.000 0.301 377 S C 0.801 175.451 174.600 0.083 0.000 1.096 377 S CA -0.706 57.523 58.200 0.048 0.000 1.063 377 S CB 1.313 64.544 63.200 0.051 0.000 1.042 377 S HN 0.550 nan 8.310 nan 0.000 0.494 378 M N 2.455 122.077 119.600 0.037 0.000 2.152 378 M HA -0.084 4.396 4.480 0.000 0.000 0.251 378 M C -1.516 174.857 176.300 0.122 0.000 1.080 378 M CA 2.055 57.391 55.300 0.060 0.000 1.079 378 M CB -1.953 30.638 32.600 -0.015 0.000 1.317 378 M HN 0.597 nan 8.290 nan 0.000 0.404 379 P HA -0.108 nan 4.420 nan 0.000 0.213 379 P C 1.318 178.810 177.300 0.319 0.000 1.170 379 P CA 2.517 65.752 63.100 0.226 0.000 0.898 379 P CB -0.440 31.407 31.700 0.245 0.000 0.787 380 A N -1.126 121.823 122.820 0.215 0.000 1.869 380 A HA -0.293 4.027 4.320 0.000 0.000 0.218 380 A C 2.357 180.023 177.584 0.137 0.000 1.203 380 A CA 2.152 54.283 52.037 0.157 0.000 0.638 380 A CB -2.088 16.981 19.000 0.116 0.000 0.831 380 A HN 0.177 nan 8.150 nan 0.000 0.450 381 Y N 0.435 120.749 120.300 0.024 0.000 2.053 381 Y HA -0.234 4.316 4.550 0.000 0.000 0.277 381 Y C 2.137 178.013 175.900 -0.041 0.000 1.159 381 Y CA 2.032 60.117 58.100 -0.026 0.000 1.125 381 Y CB -0.382 38.046 38.460 -0.053 0.000 0.969 381 Y HN 0.282 nan 8.280 nan 0.000 0.492 382 I N 0.048 120.632 120.570 0.023 0.000 2.361 382 I HA -0.314 3.857 4.170 0.000 0.000 0.251 382 I C 2.496 178.624 176.117 0.019 0.000 1.133 382 I CA 1.541 62.786 61.300 -0.091 0.000 1.413 382 I CB -0.426 37.531 38.000 -0.072 0.000 1.073 382 I HN 0.229 nan 8.210 nan 0.000 0.424 383 K N 1.044 121.535 120.400 0.151 0.000 2.057 383 K HA -0.146 4.175 4.320 0.000 0.000 0.207 383 K C 2.202 178.769 176.600 -0.055 0.000 1.049 383 K CA 1.457 57.795 56.287 0.085 0.000 0.931 383 K CB -0.101 32.445 32.500 0.076 0.000 0.714 383 K HN 0.293 nan 8.250 nan 0.000 0.440 384 A N 0.941 123.683 122.820 -0.130 0.000 2.015 384 A HA -0.086 4.235 4.320 0.000 0.000 0.219 384 A C 1.799 179.204 177.584 -0.297 0.000 1.163 384 A CA 0.958 52.878 52.037 -0.194 0.000 0.646 384 A CB -0.237 18.645 19.000 -0.197 0.000 0.806 384 A HN 0.152 nan 8.150 nan 0.000 0.448 385 R N -0.664 119.554 120.500 -0.470 0.000 2.235 385 R HA -0.015 4.325 4.340 0.000 0.000 0.213 385 R C 1.850 177.899 176.300 -0.418 0.000 1.059 385 R CA 0.937 56.667 56.100 -0.617 0.000 0.997 385 R CB -1.325 28.379 30.300 -0.993 0.000 0.884 385 R HN 0.635 nan 8.270 nan 0.000 0.462 386 C N 0.340 119.570 119.300 -0.116 0.000 2.544 386 C HA 0.055 4.515 4.460 0.000 0.000 0.280 386 C C 2.448 177.477 174.990 0.065 0.000 1.295 386 C CA 0.179 59.281 59.018 0.140 0.000 1.702 386 C CB -0.379 27.484 27.740 0.205 0.000 2.090 386 C HN 0.443 nan 8.230 nan 0.000 0.493 387 K N 0.648 121.044 120.400 -0.007 0.000 2.144 387 K HA -0.195 4.125 4.320 0.000 0.000 0.209 387 K C 1.815 178.409 176.600 -0.010 0.000 1.047 387 K CA 1.231 57.510 56.287 -0.013 0.000 0.927 387 K CB -0.308 32.164 32.500 -0.046 0.000 0.716 387 K HN 0.354 nan 8.250 nan 0.000 0.454 388 L N 0.675 121.867 121.223 -0.052 0.000 2.141 388 L HA -0.029 4.311 4.340 0.000 0.000 0.209 388 L C 1.041 177.928 176.870 0.027 0.000 1.094 388 L CA 0.827 55.639 54.840 -0.047 0.000 0.763 388 L CB -1.257 40.727 42.059 -0.125 0.000 0.908 388 L HN 0.056 nan 8.230 nan 0.000 0.437 389 A N 0.602 123.476 122.820 0.090 0.000 2.522 389 A HA 0.335 4.655 4.320 0.000 0.000 0.256 389 A C 0.664 178.339 177.584 0.152 0.000 1.086 389 A CA 0.210 52.369 52.037 0.204 0.000 0.763 389 A CB -0.314 18.927 19.000 0.402 0.000 1.024 389 A HN 0.455 nan 8.150 nan 0.000 0.502 390 T N 0.209 114.842 114.554 0.131 0.000 2.942 390 T HA 0.876 5.227 4.350 0.000 0.000 0.289 390 T C 0.325 175.082 174.700 0.096 0.000 1.044 390 T CA 0.001 62.158 62.100 0.095 0.000 1.023 390 T CB 1.559 70.468 68.868 0.069 0.000 1.123 390 T HN 2.554 nan 8.240 nan 0.000 0.512 391 G N 0.204 109.049 108.800 0.074 0.000 2.655 391 G HA2 0.100 4.061 3.960 0.000 0.000 0.680 391 G HA3 0.100 4.061 3.960 0.000 0.000 0.680 391 G C -1.054 173.886 174.900 0.066 0.000 1.302 391 G CA -0.388 44.750 45.100 0.063 0.000 0.872 391 G HN 1.047 nan 8.290 nan 0.000 0.540 392 E N -0.419 119.811 120.200 0.051 0.000 2.187 392 E HA 0.689 5.039 4.350 0.000 0.000 0.268 392 E C 0.475 177.099 176.600 0.040 0.000 0.896 392 E CA -0.084 56.346 56.400 0.049 0.000 0.766 392 E CB 1.394 31.115 29.700 0.034 0.000 1.142 392 E HN 1.439 nan 8.360 nan 0.000 0.408 393 G N 1.320 110.151 108.800 0.050 0.000 2.650 393 G HA2 0.528 4.488 3.960 0.000 0.000 0.310 393 G HA3 0.528 4.488 3.960 0.000 0.000 0.310 393 G C -1.385 173.543 174.900 0.047 0.000 1.270 393 G CA -0.272 44.846 45.100 0.030 0.000 0.810 393 G HN 0.469 nan 8.290 nan 0.000 0.493 394 S N -1.437 114.278 115.700 0.025 0.000 2.543 394 S HA 0.411 4.881 4.470 0.000 0.000 0.274 394 S C 0.286 174.905 174.600 0.031 0.000 1.149 394 S CA 0.128 58.362 58.200 0.057 0.000 0.866 394 S CB 0.589 63.762 63.200 -0.044 0.000 1.111 394 S HN 1.275 nan 8.310 nan 0.000 0.457 395 W N 3.938 125.254 121.300 0.026 0.000 2.350 395 W HA -0.064 4.596 4.660 0.000 0.000 0.289 395 W C 0.926 177.471 176.519 0.043 0.000 1.215 395 W CA 1.244 58.623 57.345 0.055 0.000 1.236 395 W CB -1.163 28.347 29.460 0.084 0.000 1.130 395 W HN 0.758 nan 8.180 nan 0.000 0.541 396 K N 1.030 120.888 120.400 -0.904 0.000 2.173 396 K HA -0.173 4.148 4.320 0.000 0.000 0.207 396 K C 2.339 178.758 176.600 -0.303 0.000 1.046 396 K CA 2.310 58.121 56.287 -0.794 0.000 0.929 396 K CB -0.333 31.737 32.500 -0.717 0.000 0.720 396 K HN 0.014 nan 8.250 nan 0.000 0.453 397 S N 1.078 116.659 115.700 -0.199 0.000 2.356 397 S HA -0.112 4.358 4.470 0.000 0.000 0.223 397 S C 1.941 176.518 174.600 -0.038 0.000 1.032 397 S CA 1.079 59.226 58.200 -0.088 0.000 1.005 397 S CB -0.191 62.946 63.200 -0.106 0.000 0.867 397 S HN 0.208 nan 8.310 nan 0.000 0.449 398 I N 1.005 121.507 120.570 -0.113 0.000 2.113 398 I HA -0.194 3.976 4.170 0.000 0.000 0.238 398 I C 2.375 178.578 176.117 0.145 0.000 1.070 398 I CA 0.932 62.168 61.300 -0.106 0.000 1.332 398 I CB -0.448 37.358 38.000 -0.324 0.000 1.044 398 I HN 0.247 nan 8.210 nan 0.000 0.402 399 L N 0.665 121.995 121.223 0.178 0.000 1.997 399 L HA -0.283 4.058 4.340 0.000 0.000 0.216 399 L C 2.481 179.422 176.870 0.119 0.000 1.074 399 L CA 2.378 57.340 54.840 0.203 0.000 0.763 399 L CB -1.173 40.938 42.059 0.087 0.000 0.890 399 L HN 0.207 nan 8.230 nan 0.000 0.434 400 T N -0.303 114.281 114.554 0.051 0.000 2.624 400 T HA -0.300 4.050 4.350 0.000 0.000 0.268 400 T C 1.607 176.362 174.700 0.091 0.000 1.041 400 T CA 2.193 64.355 62.100 0.103 0.000 1.159 400 T CB -0.711 68.251 68.868 0.157 0.000 0.863 400 T HN 0.459 nan 8.240 nan 0.000 0.434 401 F N 0.920 120.750 119.950 -0.201 0.000 2.095 401 F HA -0.056 4.471 4.527 0.000 0.000 0.298 401 F C 1.823 177.252 175.800 -0.619 0.000 1.104 401 F CA 0.976 58.511 58.000 -0.775 0.000 1.232 401 F CB -0.646 37.801 39.000 -0.923 0.000 0.987 401 F HN 0.100 nan 8.300 nan 0.000 0.475 402 F N 0.712 120.407 119.950 -0.425 0.000 2.171 402 F HA -0.208 4.319 4.527 0.000 0.000 0.300 402 F C 2.208 177.772 175.800 -0.393 0.000 1.090 402 F CA 1.779 59.491 58.000 -0.481 0.000 1.293 402 F CB -1.056 37.802 39.000 -0.236 0.000 1.013 402 F HN -0.003 nan 8.300 nan 0.000 0.486 403 N N -0.981 117.678 118.700 -0.069 0.000 2.080 403 N HA -0.236 4.504 4.740 0.000 0.000 0.189 403 N C 1.753 177.175 175.510 -0.146 0.000 1.036 403 N CA 1.256 54.272 53.050 -0.056 0.000 0.846 403 N CB -0.800 37.695 38.487 0.014 0.000 1.015 403 N HN 0.260 nan 8.380 nan 0.000 0.423 404 Y N 1.400 121.518 120.300 -0.303 0.000 2.193 404 Y HA -0.183 4.367 4.550 0.001 0.000 0.285 404 Y C 1.467 177.107 175.900 -0.435 0.000 1.166 404 Y CA 1.524 59.439 58.100 -0.308 0.000 1.181 404 Y CB -0.097 38.169 38.460 -0.322 0.000 0.976 404 Y HN 0.118 nan 8.280 nan 0.000 0.520 405 Q N 0.945 120.292 119.800 -0.756 0.000 2.365 405 Q HA 0.005 4.345 4.340 0.000 0.000 0.203 405 Q C -0.197 175.524 176.000 -0.464 0.000 0.929 405 Q CA 0.414 55.730 55.803 -0.811 0.000 0.948 405 Q CB -0.479 27.481 28.738 -1.297 0.000 1.043 405 Q HN 0.579 nan 8.270 nan 0.000 0.505 406 N N 0.613 119.115 118.700 -0.330 0.000 2.714 406 N HA -0.208 4.532 4.740 0.000 0.000 0.253 406 N C -0.810 174.656 175.510 -0.072 0.000 1.024 406 N CA 0.756 53.705 53.050 -0.169 0.000 0.726 406 N CB -1.380 37.012 38.487 -0.159 0.000 0.908 406 N HN 0.336 nan 8.380 nan 0.000 0.542 407 I N 0.383 120.941 120.570 -0.020 0.000 2.545 407 I HA 0.171 4.342 4.170 0.000 0.000 0.292 407 I C 0.452 176.638 176.117 0.115 0.000 1.040 407 I CA -0.673 60.692 61.300 0.109 0.000 1.068 407 I CB 2.081 40.229 38.000 0.247 0.000 1.251 407 I HN -0.084 nan 8.210 nan 0.000 0.424 408 E N 4.633 124.906 120.200 0.121 0.000 2.217 408 E HA 0.034 4.384 4.350 0.000 0.000 0.279 408 E C 0.674 177.334 176.600 0.100 0.000 1.068 408 E CA -0.352 56.105 56.400 0.095 0.000 0.882 408 E CB 1.384 31.132 29.700 0.080 0.000 1.039 408 E HN 0.418 nan 8.360 nan 0.000 0.418 409 L N 5.313 126.580 121.223 0.073 0.000 2.034 409 L HA -0.275 4.065 4.340 0.000 0.000 0.217 409 L C 1.939 178.854 176.870 0.075 0.000 1.077 409 L CA 1.769 56.645 54.840 0.060 0.000 0.769 409 L CB -0.479 41.638 42.059 0.097 0.000 0.890 409 L HN 0.759 nan 8.230 nan 0.000 0.435 410 I N -1.587 119.021 120.570 0.063 0.000 2.248 410 I HA -0.383 3.787 4.170 0.000 0.000 0.248 410 I C 2.043 178.200 176.117 0.067 0.000 1.107 410 I CA 1.933 63.260 61.300 0.044 0.000 1.373 410 I CB -0.194 37.826 38.000 0.034 0.000 1.055 410 I HN 0.386 nan 8.210 nan 0.000 0.418 411 T N 0.898 115.525 114.554 0.122 0.000 2.674 411 T HA -0.218 4.132 4.350 0.000 0.000 0.265 411 T C 1.559 176.427 174.700 0.281 0.000 1.039 411 T CA 1.860 64.072 62.100 0.187 0.000 1.150 411 T CB -0.591 68.424 68.868 0.246 0.000 0.864 411 T HN 0.442 nan 8.240 nan 0.000 0.427 412 F N 1.779 121.799 119.950 0.118 0.000 2.102 412 F HA 0.005 4.532 4.527 0.000 0.000 0.298 412 F C 2.037 177.818 175.800 -0.031 0.000 1.105 412 F CA 0.706 58.649 58.000 -0.094 0.000 1.239 412 F CB -0.614 38.009 39.000 -0.628 0.000 0.991 412 F HN 0.073 nan 8.300 nan 0.000 0.474 413 I N 0.304 120.766 120.570 -0.180 0.000 2.208 413 I HA -0.375 3.796 4.170 0.000 0.000 0.245 413 I C 2.414 178.432 176.117 -0.166 0.000 1.097 413 I CA 1.470 62.647 61.300 -0.204 0.000 1.363 413 I CB -0.686 37.267 38.000 -0.078 0.000 1.051 413 I HN 0.268 nan 8.210 nan 0.000 0.413 414 N N 1.096 119.755 118.700 -0.068 0.000 2.058 414 N HA -0.163 4.578 4.740 0.000 0.000 0.191 414 N C 1.917 177.414 175.510 -0.021 0.000 1.037 414 N CA 1.845 54.879 53.050 -0.027 0.000 0.848 414 N CB -0.093 38.402 38.487 0.014 0.000 1.021 414 N HN 0.349 nan 8.380 nan 0.000 0.422 415 A N 1.196 124.019 122.820 0.005 0.000 1.908 415 A HA -0.140 4.180 4.320 0.000 0.000 0.218 415 A C 2.244 179.835 177.584 0.011 0.000 1.181 415 A CA 1.058 53.132 52.037 0.061 0.000 0.627 415 A CB -0.825 18.333 19.000 0.264 0.000 0.818 415 A HN 0.307 nan 8.150 nan 0.000 0.445 416 L N 0.138 121.222 121.223 -0.232 0.000 1.955 416 L HA -0.180 4.160 4.340 0.000 0.000 0.213 416 L C 2.368 179.300 176.870 0.104 0.000 1.072 416 L CA 2.776 57.539 54.840 -0.129 0.000 0.755 416 L CB -0.833 40.969 42.059 -0.428 0.000 0.888 416 L HN 0.523 nan 8.230 nan 0.000 0.432 417 K N -0.980 119.421 120.400 0.003 0.000 2.071 417 K HA -0.282 4.038 4.320 0.000 0.000 0.217 417 K C 2.043 178.680 176.600 0.062 0.000 1.054 417 K CA 2.508 58.808 56.287 0.022 0.000 0.937 417 K CB -0.340 32.142 32.500 -0.029 0.000 0.719 417 K HN 0.285 nan 8.250 nan 0.000 0.454 418 L N -0.421 120.847 121.223 0.075 0.000 2.044 418 L HA -0.106 4.235 4.340 0.000 0.000 0.205 418 L C 2.237 179.193 176.870 0.142 0.000 1.075 418 L CA 1.723 56.612 54.840 0.082 0.000 0.747 418 L CB -0.886 41.217 42.059 0.073 0.000 0.903 418 L HN 0.422 nan 8.230 nan 0.000 0.435 419 W N 0.535 121.835 121.300 0.002 0.000 2.302 419 W HA -0.276 4.385 4.660 0.000 0.000 0.320 419 W C 2.291 178.824 176.519 0.023 0.000 1.241 419 W CA 1.892 59.252 57.345 0.026 0.000 1.264 419 W CB -0.385 29.110 29.460 0.058 0.000 1.154 419 W HN 0.034 nan 8.180 nan 0.000 0.483 420 L N 0.602 121.921 121.223 0.160 0.000 2.187 420 L HA -0.241 4.100 4.340 0.000 0.000 0.213 420 L C 2.412 179.210 176.870 -0.120 0.000 1.100 420 L CA 1.464 56.270 54.840 -0.057 0.000 0.765 420 L CB -0.844 41.294 42.059 0.132 0.000 0.904 420 L HN 0.003 nan 8.230 nan 0.000 0.437 421 K N 0.062 120.427 120.400 -0.058 0.000 2.366 421 K HA 0.026 4.346 4.320 0.000 0.000 0.198 421 K C 1.299 177.836 176.600 -0.105 0.000 1.044 421 K CA 0.712 56.959 56.287 -0.066 0.000 0.973 421 K CB 0.009 32.491 32.500 -0.029 0.000 0.767 421 K HN 0.419 nan 8.250 nan 0.000 0.475 422 G N 2.419 111.128 108.800 -0.152 0.000 2.198 422 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 422 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 422 G C 0.167 174.992 174.900 -0.125 0.000 1.025 422 G CA -0.022 44.970 45.100 -0.180 0.000 0.769 422 G HN 0.258 nan 8.290 nan 0.000 0.507 423 I N 1.159 121.683 120.570 -0.077 0.000 2.648 423 I HA 0.118 4.289 4.170 0.000 0.000 0.284 423 I C -1.333 174.721 176.117 -0.104 0.000 1.153 423 I CA -1.723 59.535 61.300 -0.069 0.000 1.426 423 I CB 0.648 38.632 38.000 -0.027 0.000 1.381 423 I HN -0.055 nan 8.210 nan 0.000 0.571 424 P HA -0.072 nan 4.420 nan 0.000 0.264 424 P C -0.137 177.089 177.300 -0.123 0.000 1.179 424 P CA 0.276 63.197 63.100 -0.299 0.000 0.763 424 P CB 0.284 31.739 31.700 -0.408 0.000 0.806 425 K N 0.334 120.678 120.400 -0.093 0.000 3.426 425 K HA -0.244 4.076 4.320 0.000 0.000 0.315 425 K C 0.097 176.718 176.600 0.035 0.000 1.293 425 K CA 1.364 57.653 56.287 0.003 0.000 0.955 425 K CB -1.145 31.365 32.500 0.017 0.000 1.238 425 K HN 0.565 nan 8.250 nan 0.000 0.441 426 K N -0.147 120.280 120.400 0.045 0.000 2.644 426 K HA 0.103 4.424 4.320 0.000 0.000 0.198 426 K C 0.358 177.073 176.600 0.192 0.000 1.113 426 K CA -0.155 56.193 56.287 0.102 0.000 1.073 426 K CB 0.393 32.935 32.500 0.070 0.000 0.811 426 K HN 0.150 nan 8.250 nan 0.000 0.508 427 N N 0.952 119.746 118.700 0.157 0.000 2.268 427 N HA 0.011 4.751 4.740 0.000 0.000 0.204 427 N C -1.085 174.653 175.510 0.380 0.000 1.124 427 N CA 0.062 53.206 53.050 0.156 0.000 0.838 427 N CB 0.572 39.051 38.487 -0.013 0.000 0.994 427 N HN 0.142 nan 8.380 nan 0.000 0.489 428 C N 1.357 120.914 119.300 0.428 0.000 2.551 428 C HA 0.525 4.985 4.460 0.000 0.000 0.332 428 C C -1.100 174.049 174.990 0.266 0.000 1.139 428 C CA -0.777 58.482 59.018 0.403 0.000 1.328 428 C CB 0.140 28.041 27.740 0.268 0.000 1.903 428 C HN 0.177 nan 8.230 nan 0.000 0.459 429 L N 5.766 127.099 121.223 0.184 0.000 2.333 429 L HA 0.772 5.112 4.340 0.000 0.000 0.280 429 L C 0.320 177.298 176.870 0.180 0.000 1.004 429 L CA -0.330 54.571 54.840 0.100 0.000 0.820 429 L CB 1.463 43.508 42.059 -0.023 0.000 1.247 429 L HN 0.801 nan 8.230 nan 0.000 0.416 430 A N 3.298 126.178 122.820 0.100 0.000 2.330 430 A HA 0.812 5.133 4.320 0.000 0.000 0.327 430 A C -1.158 176.408 177.584 -0.030 0.000 1.155 430 A CA -0.300 51.826 52.037 0.149 0.000 0.803 430 A CB 0.618 19.711 19.000 0.155 0.000 1.208 430 A HN 0.570 nan 8.150 nan 0.000 0.477 431 F N 2.569 122.493 119.950 -0.043 0.000 2.382 431 F HA 0.502 5.029 4.527 0.000 0.000 0.361 431 F C 0.058 175.756 175.800 -0.170 0.000 1.109 431 F CA -0.165 57.693 58.000 -0.237 0.000 1.031 431 F CB 1.325 40.018 39.000 -0.510 0.000 1.234 431 F HN 0.360 nan 8.300 nan 0.000 0.445 432 I N 2.119 122.681 120.570 -0.013 0.000 2.750 432 I HA 0.932 5.103 4.170 0.000 0.000 0.308 432 I C 0.334 176.486 176.117 0.058 0.000 1.016 432 I CA -0.794 60.525 61.300 0.031 0.000 1.098 432 I CB 2.105 40.111 38.000 0.009 0.000 1.279 432 I HN 0.662 nan 8.210 nan 0.000 0.454 433 G N 3.509 112.354 108.800 0.075 0.000 2.328 433 G HA2 0.330 4.290 3.960 0.000 0.000 0.299 433 G HA3 0.330 4.290 3.960 0.000 0.000 0.299 433 G C -3.365 171.588 174.900 0.089 0.000 1.435 433 G CA -0.781 44.382 45.100 0.106 0.000 0.865 433 G HN 0.268 nan 8.290 nan 0.000 0.601 434 P HA 0.289 nan 4.420 nan 0.000 0.273 434 P C -2.271 175.078 177.300 0.082 0.000 1.250 434 P CA -0.956 62.188 63.100 0.072 0.000 0.793 434 P CB 0.203 31.941 31.700 0.063 0.000 1.011 435 P HA -0.067 nan 4.420 nan 0.000 0.268 435 P C -0.383 176.967 177.300 0.083 0.000 1.205 435 P CA 0.478 63.620 63.100 0.071 0.000 0.771 435 P CB 0.126 31.860 31.700 0.058 0.000 0.858 436 N N 0.334 119.087 118.700 0.090 0.000 2.816 436 N HA -0.094 4.647 4.740 0.000 0.000 0.247 436 N C 0.485 176.082 175.510 0.146 0.000 1.100 436 N CA 1.322 54.434 53.050 0.103 0.000 0.687 436 N CB -1.921 36.617 38.487 0.086 0.000 1.003 436 N HN 0.642 nan 8.380 nan 0.000 0.554 437 T N -4.307 110.357 114.554 0.184 0.000 3.044 437 T HA 0.441 4.791 4.350 0.000 0.000 0.260 437 T C 1.224 176.158 174.700 0.390 0.000 1.019 437 T CA 0.743 62.999 62.100 0.261 0.000 0.921 437 T CB 1.001 70.033 68.868 0.273 0.000 1.053 437 T HN 0.740 nan 8.240 nan 0.000 0.533 438 G N 1.791 110.770 108.800 0.298 0.000 2.130 438 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 438 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 438 G C 0.631 175.690 174.900 0.264 0.000 0.999 438 G CA 0.315 45.566 45.100 0.251 0.000 0.686 438 G HN 0.518 nan 8.290 nan 0.000 0.515 439 K N 0.457 120.978 120.400 0.202 0.000 1.967 439 K HA 0.023 4.344 4.320 0.000 0.000 0.212 439 K C 2.723 179.261 176.600 -0.104 0.000 1.044 439 K CA 1.645 57.928 56.287 -0.007 0.000 0.942 439 K CB -0.376 32.110 32.500 -0.024 0.000 0.726 439 K HN 0.270 nan 8.250 nan 0.000 0.440 440 S N 1.490 117.161 115.700 -0.050 0.000 2.365 440 S HA -0.225 4.245 4.470 0.000 0.000 0.225 440 S C 1.844 176.402 174.600 -0.070 0.000 1.039 440 S CA 1.544 59.709 58.200 -0.058 0.000 1.033 440 S CB -0.299 62.890 63.200 -0.017 0.000 0.887 440 S HN 0.303 nan 8.310 nan 0.000 0.447 441 M N 1.282 120.847 119.600 -0.058 0.000 2.088 441 M HA -0.157 4.323 4.480 0.000 0.000 0.256 441 M C 2.108 178.332 176.300 -0.127 0.000 1.071 441 M CA 1.801 57.048 55.300 -0.088 0.000 1.097 441 M CB -0.983 31.550 32.600 -0.111 0.000 1.315 441 M HN 0.388 nan 8.290 nan 0.000 0.406 442 L N 0.437 121.551 121.223 -0.182 0.000 1.973 442 L HA -0.168 4.173 4.340 0.000 0.000 0.208 442 L C 2.614 179.398 176.870 -0.143 0.000 1.073 442 L CA 1.994 56.727 54.840 -0.179 0.000 0.746 442 L CB -1.274 40.677 42.059 -0.181 0.000 0.891 442 L HN 0.471 nan 8.230 nan 0.000 0.433 443 C N 0.127 119.244 119.300 -0.303 0.000 2.385 443 C HA -0.239 4.221 4.460 0.000 0.000 0.275 443 C C 2.582 177.507 174.990 -0.108 0.000 1.207 443 C CA 1.654 60.498 59.018 -0.290 0.000 1.760 443 C CB -1.674 25.882 27.740 -0.307 0.000 2.051 443 C HN 0.692 nan 8.230 nan 0.000 0.467 444 N N 0.688 119.356 118.700 -0.053 0.000 2.084 444 N HA -0.146 4.595 4.740 0.000 0.000 0.190 444 N C 1.976 177.537 175.510 0.085 0.000 1.030 444 N CA 1.953 55.016 53.050 0.022 0.000 0.849 444 N CB -0.178 38.325 38.487 0.025 0.000 1.012 444 N HN 0.685 nan 8.380 nan 0.000 0.423 445 S N 0.768 116.526 115.700 0.097 0.000 2.359 445 S HA -0.203 4.267 4.470 0.000 0.000 0.223 445 S C 1.958 176.670 174.600 0.186 0.000 1.039 445 S CA 1.105 59.436 58.200 0.219 0.000 1.042 445 S CB -0.809 62.592 63.200 0.335 0.000 0.915 445 S HN 0.296 nan 8.310 nan 0.000 0.439 446 L N 1.203 122.397 121.223 -0.049 0.000 2.042 446 L HA 0.033 4.373 4.340 0.000 0.000 0.210 446 L C 2.371 179.182 176.870 -0.097 0.000 1.076 446 L CA 1.642 56.153 54.840 -0.550 0.000 0.749 446 L CB -0.620 41.038 42.059 -0.669 0.000 0.893 446 L HN 0.330 nan 8.230 nan 0.000 0.432 447 I N -0.715 119.863 120.570 0.014 0.000 2.394 447 I HA -0.274 3.897 4.170 0.000 0.000 0.251 447 I C 2.527 178.708 176.117 0.107 0.000 1.136 447 I CA 1.355 62.706 61.300 0.086 0.000 1.425 447 I CB -1.369 36.678 38.000 0.079 0.000 1.079 447 I HN 0.526 nan 8.210 nan 0.000 0.425 448 H N 0.446 119.554 119.070 0.063 0.000 2.357 448 H HA -0.231 4.326 4.556 0.000 0.000 0.301 448 H C 2.187 177.569 175.328 0.091 0.000 1.082 448 H CA 1.631 57.726 56.048 0.077 0.000 1.342 448 H CB -0.327 29.494 29.762 0.099 0.000 1.389 448 H HN 0.280 nan 8.280 nan 0.000 0.511 449 F N 1.327 121.396 119.950 0.198 0.000 2.146 449 F HA -0.099 4.428 4.527 0.000 0.000 0.298 449 F C 2.204 178.019 175.800 0.023 0.000 1.096 449 F CA 1.014 59.107 58.000 0.156 0.000 1.275 449 F CB -0.531 38.545 39.000 0.127 0.000 1.008 449 F HN 0.071 nan 8.300 nan 0.000 0.480 450 L N 0.403 121.614 121.223 -0.019 0.000 2.465 450 L HA 0.113 4.454 4.340 0.000 0.000 0.224 450 L C 1.496 178.339 176.870 -0.046 0.000 1.145 450 L CA 0.671 55.472 54.840 -0.065 0.000 0.834 450 L CB -1.373 40.786 42.059 0.166 0.000 0.944 450 L HN 0.454 nan 8.230 nan 0.000 0.451 451 G N 0.767 109.502 108.800 -0.109 0.000 2.314 451 G HA2 -0.198 3.762 3.960 0.000 0.000 0.292 451 G HA3 -0.198 3.762 3.960 0.000 0.000 0.292 451 G C 0.387 175.289 174.900 0.004 0.000 1.059 451 G CA 0.082 45.124 45.100 -0.097 0.000 0.982 451 G HN 0.514 nan 8.290 nan 0.000 0.505 452 G N -0.684 108.121 108.800 0.008 0.000 2.511 452 G HA2 0.867 4.827 3.960 0.000 0.000 0.316 452 G HA3 0.867 4.827 3.960 0.000 0.000 0.316 452 G C 0.401 175.300 174.900 -0.001 0.000 1.210 452 G CA 0.522 45.632 45.100 0.017 0.000 0.969 452 G HN 1.576 nan 8.290 nan 0.000 0.492 453 S N -1.752 113.946 115.700 -0.003 0.000 2.718 453 S HA 0.718 5.189 4.470 0.000 0.000 0.300 453 S C -0.659 173.951 174.600 0.016 0.000 1.117 453 S CA -0.686 57.512 58.200 -0.004 0.000 1.002 453 S CB 1.870 65.057 63.200 -0.021 0.000 1.092 453 S HN 0.557 nan 8.310 nan 0.000 0.542 454 V N 1.911 121.839 119.914 0.022 0.000 2.495 454 V HA 0.421 4.541 4.120 0.000 0.000 0.298 454 V C -0.288 175.835 176.094 0.048 0.000 1.031 454 V CA -0.804 61.522 62.300 0.042 0.000 0.871 454 V CB 1.247 33.100 31.823 0.049 0.000 0.988 454 V HN 0.822 nan 8.190 nan 0.000 0.432 455 L N 2.872 124.136 121.223 0.068 0.000 2.375 455 L HA 0.508 4.848 4.340 0.000 0.000 0.271 455 L C 0.490 177.482 176.870 0.203 0.000 1.107 455 L CA -0.019 54.877 54.840 0.094 0.000 0.806 455 L CB 1.534 43.627 42.059 0.055 0.000 1.146 455 L HN 0.614 nan 8.230 nan 0.000 0.447 456 S N 1.235 117.102 115.700 0.280 0.000 2.516 456 S HA 0.193 4.663 4.470 0.000 0.000 0.268 456 S C 0.640 175.450 174.600 0.351 0.000 1.251 456 S CA -0.649 57.706 58.200 0.258 0.000 1.153 456 S CB 0.018 63.310 63.200 0.154 0.000 1.009 456 S HN 0.538 nan 8.310 nan 0.000 0.479 457 F N 4.691 124.803 119.950 0.271 0.000 2.225 457 F HA -0.186 4.341 4.527 0.000 0.000 0.302 457 F C 2.094 177.898 175.800 0.008 0.000 1.068 457 F CA 1.741 59.815 58.000 0.123 0.000 1.327 457 F CB -0.231 38.803 39.000 0.056 0.000 1.043 457 F HN 0.689 nan 8.300 nan 0.000 0.506 458 A N -0.230 122.567 122.820 -0.038 0.000 2.234 458 A HA -0.179 4.142 4.320 0.000 0.000 0.216 458 A C 1.233 178.636 177.584 -0.301 0.000 1.167 458 A CA 1.623 53.582 52.037 -0.130 0.000 0.698 458 A CB -0.695 18.298 19.000 -0.012 0.000 0.779 458 A HN 0.564 nan 8.150 nan 0.000 0.475 459 N N -0.288 118.205 118.700 -0.346 0.000 2.497 459 N HA 0.034 4.774 4.740 0.000 0.000 0.284 459 N C 0.473 175.552 175.510 -0.718 0.000 1.459 459 N CA 0.037 52.861 53.050 -0.377 0.000 0.899 459 N CB 0.039 38.476 38.487 -0.083 0.000 1.316 459 N HN 0.813 nan 8.380 nan 0.000 0.500 460 H N -0.064 118.235 119.070 -1.285 0.000 2.555 460 H HA 0.163 4.719 4.556 0.000 0.000 0.269 460 H C 0.853 175.514 175.328 -1.112 0.000 0.988 460 H CA 0.369 55.147 56.048 -2.116 0.000 1.178 460 H CB 0.308 28.500 29.762 -2.618 0.000 1.373 460 H HN 0.087 nan 8.280 nan 0.000 0.588 461 K N 1.124 120.832 120.400 -1.153 0.000 2.211 461 K HA -0.043 4.277 4.320 0.000 0.000 0.203 461 K C 1.236 177.630 176.600 -0.344 0.000 1.050 461 K CA 0.676 56.575 56.287 -0.647 0.000 0.945 461 K CB 0.207 32.381 32.500 -0.543 0.000 0.732 461 K HN 0.114 nan 8.250 nan 0.000 0.451 462 S N 0.780 116.302 115.700 -0.297 0.000 2.632 462 S HA 0.035 4.505 4.470 0.000 0.000 0.271 462 S C 0.941 175.563 174.600 0.037 0.000 1.260 462 S CA -0.845 57.310 58.200 -0.075 0.000 1.010 462 S CB 0.721 63.925 63.200 0.007 0.000 0.965 462 S HN 0.416 nan 8.310 nan 0.000 0.534 463 H N 2.254 121.215 119.070 -0.181 0.000 2.551 463 H HA 0.232 4.789 4.556 0.000 0.000 0.271 463 H C -0.058 175.180 175.328 -0.151 0.000 0.984 463 H CA 0.059 56.010 56.048 -0.163 0.000 1.164 463 H CB -0.367 29.193 29.762 -0.337 0.000 1.437 463 H HN 0.568 nan 8.280 nan 0.000 0.550 464 F N 1.116 120.988 119.950 -0.131 0.000 2.641 464 F HA 0.136 4.664 4.527 0.001 0.000 0.302 464 F C 1.642 177.457 175.800 0.025 0.000 1.098 464 F CA -1.134 56.768 58.000 -0.164 0.000 1.318 464 F CB -0.153 38.693 39.000 -0.258 0.000 1.035 464 F HN 0.332 nan 8.300 nan 0.000 0.551 465 W N -0.368 120.938 121.300 0.009 0.000 2.576 465 W HA 0.104 4.764 4.660 0.001 0.000 0.270 465 W C 0.592 177.117 176.519 0.011 0.000 1.255 465 W CA 0.540 57.881 57.345 -0.007 0.000 1.314 465 W CB -0.975 28.448 29.460 -0.061 0.000 1.101 465 W HN 0.060 nan 8.180 nan 0.000 0.595 466 L N 1.526 122.391 121.223 -0.597 0.000 2.592 466 L HA 0.182 4.522 4.340 0.000 0.000 0.227 466 L C 2.726 179.449 176.870 -0.246 0.000 1.127 466 L CA 0.467 54.919 54.840 -0.646 0.000 0.884 466 L CB -0.730 40.931 42.059 -0.663 0.000 1.065 466 L HN -0.072 nan 8.230 nan 0.000 0.457 467 A N 0.651 123.412 122.820 -0.100 0.000 1.896 467 A HA -0.309 4.011 4.320 0.000 0.000 0.220 467 A C 2.474 180.018 177.584 -0.067 0.000 1.206 467 A CA 2.565 54.583 52.037 -0.033 0.000 0.647 467 A CB -0.724 18.281 19.000 0.008 0.000 0.828 467 A HN 0.466 nan 8.150 nan 0.000 0.455 468 S N 0.235 115.886 115.700 -0.083 0.000 2.389 468 S HA -0.228 4.242 4.470 0.000 0.000 0.231 468 S C 1.698 176.247 174.600 -0.086 0.000 1.052 468 S CA 1.695 59.849 58.200 -0.077 0.000 1.053 468 S CB -0.712 62.443 63.200 -0.075 0.000 0.886 468 S HN 0.522 nan 8.310 nan 0.000 0.456 469 L N 0.837 121.992 121.223 -0.113 0.000 2.263 469 L HA -0.152 4.189 4.340 0.000 0.000 0.216 469 L C 2.442 179.265 176.870 -0.079 0.000 1.111 469 L CA 1.060 55.838 54.840 -0.102 0.000 0.773 469 L CB -0.659 41.325 42.059 -0.124 0.000 0.906 469 L HN 0.390 nan 8.230 nan 0.000 0.439 470 A N -1.461 121.321 122.820 -0.064 0.000 2.251 470 A HA -0.026 4.294 4.320 0.000 0.000 0.209 470 A C 1.188 178.742 177.584 -0.051 0.000 1.187 470 A CA 0.829 52.838 52.037 -0.047 0.000 0.823 470 A CB -0.170 18.815 19.000 -0.025 0.000 0.846 470 A HN 0.327 nan 8.150 nan 0.000 0.486 471 D N -1.312 119.049 120.400 -0.064 0.000 3.194 471 D HA 0.095 4.736 4.640 0.000 0.000 0.290 471 D C 1.150 177.392 176.300 -0.096 0.000 1.280 471 D CA 1.337 55.297 54.000 -0.066 0.000 1.058 471 D CB -0.181 40.587 40.800 -0.053 0.000 1.241 471 D HN 0.348 nan 8.370 nan 0.000 0.421 472 T N -0.612 113.884 114.554 -0.096 0.000 2.795 472 T HA 0.167 4.517 4.350 0.000 0.000 0.314 472 T C 0.886 175.473 174.700 -0.189 0.000 1.069 472 T CA -0.292 61.734 62.100 -0.124 0.000 1.071 472 T CB 0.883 69.702 68.868 -0.081 0.000 0.988 472 T HN -0.117 nan 8.240 nan 0.000 0.543 473 R N 0.599 120.934 120.500 -0.275 0.000 2.334 473 R HA 0.534 4.874 4.340 0.000 0.000 0.216 473 R C 0.271 176.415 176.300 -0.260 0.000 0.905 473 R CA 0.127 56.010 56.100 -0.362 0.000 1.064 473 R CB -0.458 29.425 30.300 -0.695 0.000 1.046 473 R HN 0.863 nan 8.270 nan 0.000 0.508 474 A N 0.211 122.943 122.820 -0.147 0.000 2.528 474 A HA 0.630 4.951 4.320 0.000 0.000 0.306 474 A C -1.136 176.467 177.584 0.032 0.000 1.042 474 A CA -0.413 51.583 52.037 -0.068 0.000 0.950 474 A CB 0.655 19.656 19.000 0.002 0.000 1.374 474 A HN 0.146 nan 8.150 nan 0.000 0.387 475 A N 2.334 125.191 122.820 0.061 0.000 2.281 475 A HA 0.913 5.234 4.320 0.000 0.000 0.329 475 A C -0.505 177.160 177.584 0.135 0.000 1.122 475 A CA -0.607 51.474 52.037 0.073 0.000 0.850 475 A CB 1.130 20.153 19.000 0.039 0.000 1.207 475 A HN 1.984 nan 8.150 nan 0.000 0.495 476 L N 1.956 123.238 121.223 0.098 0.000 2.482 476 L HA 0.563 4.903 4.340 0.000 0.000 0.269 476 L C -1.777 175.133 176.870 0.066 0.000 0.967 476 L CA -0.366 54.526 54.840 0.088 0.000 0.851 476 L CB 1.364 43.463 42.059 0.067 0.000 1.242 476 L HN 0.396 nan 8.230 nan 0.000 0.404 477 V N 4.483 124.422 119.914 0.042 0.000 2.318 477 V HA 0.238 4.358 4.120 0.000 0.000 0.271 477 V C -0.270 175.800 176.094 -0.040 0.000 1.030 477 V CA -0.351 61.964 62.300 0.024 0.000 0.844 477 V CB 1.341 33.146 31.823 -0.031 0.000 1.015 477 V HN 0.744 nan 8.190 nan 0.000 0.460 478 D N 4.407 124.805 120.400 -0.004 0.000 2.280 478 D HA 0.230 4.870 4.640 0.000 0.000 0.243 478 D C 0.152 176.435 176.300 -0.028 0.000 1.129 478 D CA 0.177 54.166 54.000 -0.018 0.000 0.848 478 D CB 0.495 41.297 40.800 0.004 0.000 1.107 478 D HN 0.607 nan 8.370 nan 0.000 0.471 479 D N 2.447 122.819 120.400 -0.048 0.000 3.026 479 D HA -0.159 4.482 4.640 0.000 0.000 0.248 479 D C -0.978 175.256 176.300 -0.110 0.000 1.100 479 D CA 0.477 54.450 54.000 -0.045 0.000 0.855 479 D CB -0.649 40.147 40.800 -0.006 0.000 1.011 479 D HN 0.484 nan 8.370 nan 0.000 0.423 480 A N 1.632 124.312 122.820 -0.235 0.000 2.409 480 A HA 0.553 4.873 4.320 0.000 0.000 0.262 480 A C 1.094 178.480 177.584 -0.329 0.000 1.113 480 A CA 0.515 52.264 52.037 -0.480 0.000 0.790 480 A CB 0.726 19.056 19.000 -1.116 0.000 1.046 480 A HN 0.402 nan 8.150 nan 0.000 0.496 481 T N -0.468 113.906 114.554 -0.299 0.000 2.880 481 T HA 0.366 4.717 4.350 0.000 0.000 0.279 481 T C 1.101 175.772 174.700 -0.048 0.000 0.990 481 T CA -0.263 61.764 62.100 -0.123 0.000 0.938 481 T CB 0.331 69.176 68.868 -0.039 0.000 1.206 481 T HN 0.591 nan 8.240 nan 0.000 0.573 482 H N 0.304 119.462 119.070 0.146 0.000 2.290 482 H HA -0.062 4.495 4.556 0.001 0.000 0.298 482 H C 2.626 178.070 175.328 0.194 0.000 1.087 482 H CA 2.181 58.393 56.048 0.272 0.000 1.291 482 H CB -0.864 29.060 29.762 0.270 0.000 1.369 482 H HN 0.797 nan 8.280 nan 0.000 0.492 483 A N 0.330 123.284 122.820 0.223 0.000 1.927 483 A HA -0.244 4.076 4.320 0.000 0.000 0.220 483 A C 2.912 180.427 177.584 -0.115 0.000 1.185 483 A CA 1.815 53.926 52.037 0.123 0.000 0.639 483 A CB -1.403 17.691 19.000 0.157 0.000 0.820 483 A HN 0.579 nan 8.150 nan 0.000 0.451 484 C N -2.066 116.932 119.300 -0.504 0.000 2.462 484 C HA -0.121 4.339 4.460 0.000 0.000 0.278 484 C C 2.428 177.281 174.990 -0.227 0.000 1.253 484 C CA 1.043 59.470 59.018 -0.986 0.000 1.713 484 C CB -1.641 25.453 27.740 -1.078 0.000 2.049 484 C HN 0.766 nan 8.230 nan 0.000 0.477 485 W N 0.595 121.790 121.300 -0.175 0.000 2.335 485 W HA -0.143 4.517 4.660 0.000 0.000 0.311 485 W C 2.823 179.376 176.519 0.056 0.000 1.213 485 W CA 1.692 58.909 57.345 -0.212 0.000 1.274 485 W CB -0.491 28.470 29.460 -0.833 0.000 1.148 485 W HN 0.312 nan 8.180 nan 0.000 0.498 486 R N -0.323 120.419 120.500 0.403 0.000 2.094 486 R HA -0.304 4.036 4.340 0.000 0.000 0.239 486 R C 2.231 178.666 176.300 0.225 0.000 1.137 486 R CA 2.212 58.540 56.100 0.380 0.000 0.943 486 R CB -1.257 29.230 30.300 0.312 0.000 0.850 486 R HN 0.293 nan 8.270 nan 0.000 0.433 487 Y N 0.206 120.563 120.300 0.095 0.000 2.114 487 Y HA -0.288 4.262 4.550 0.000 0.000 0.282 487 Y C 1.765 177.712 175.900 0.079 0.000 1.165 487 Y CA 2.154 60.300 58.100 0.077 0.000 1.148 487 Y CB -0.424 38.139 38.460 0.173 0.000 0.972 487 Y HN 0.074 nan 8.280 nan 0.000 0.504 488 F N 0.619 120.742 119.950 0.287 0.000 2.046 488 F HA -0.278 4.249 4.527 0.000 0.000 0.297 488 F C 2.704 178.587 175.800 0.139 0.000 1.123 488 F CA 2.217 60.370 58.000 0.254 0.000 1.199 488 F CB -0.860 38.286 39.000 0.243 0.000 0.972 488 F HN 0.160 nan 8.300 nan 0.000 0.474 489 D N -0.541 120.070 120.400 0.351 0.000 2.190 489 D HA -0.176 4.465 4.640 0.000 0.000 0.200 489 D C 1.836 178.103 176.300 -0.055 0.000 0.992 489 D CA 1.902 56.021 54.000 0.198 0.000 0.854 489 D CB -0.064 40.889 40.800 0.254 0.000 0.936 489 D HN 0.276 nan 8.370 nan 0.000 0.462 490 T N -1.346 113.085 114.554 -0.205 0.000 2.852 490 T HA -0.013 4.337 4.350 0.000 0.000 0.256 490 T C 1.490 175.867 174.700 -0.538 0.000 1.038 490 T CA 0.878 62.667 62.100 -0.519 0.000 1.141 490 T CB -0.158 68.161 68.868 -0.916 0.000 0.869 490 T HN 0.306 nan 8.240 nan 0.000 0.439 491 Y N -0.382 119.765 120.300 -0.255 0.000 2.539 491 Y HA 0.330 4.880 4.550 0.001 0.000 0.284 491 Y C 1.256 177.096 175.900 -0.101 0.000 1.134 491 Y CA -0.396 57.559 58.100 -0.242 0.000 1.251 491 Y CB 0.223 38.403 38.460 -0.467 0.000 1.260 491 Y HN -0.015 nan 8.280 nan 0.000 0.528 492 L N 1.218 122.492 121.223 0.085 0.000 2.682 492 L HA 0.103 4.444 4.340 0.000 0.000 0.240 492 L C 1.639 178.642 176.870 0.221 0.000 1.178 492 L CA 0.538 55.456 54.840 0.131 0.000 0.970 492 L CB -1.097 40.968 42.059 0.012 0.000 1.179 492 L HN 0.152 nan 8.230 nan 0.000 0.435 493 R N -0.340 120.273 120.500 0.189 0.000 2.091 493 R HA -0.200 4.140 4.340 0.000 0.000 0.238 493 R C 1.736 178.205 176.300 0.282 0.000 1.136 493 R CA 1.644 57.897 56.100 0.255 0.000 0.959 493 R CB -0.233 30.172 30.300 0.175 0.000 0.856 493 R HN 0.431 nan 8.270 nan 0.000 0.437 494 N N 0.562 119.403 118.700 0.234 0.000 2.084 494 N HA -0.154 4.586 4.740 0.000 0.000 0.190 494 N C 1.664 177.327 175.510 0.255 0.000 1.030 494 N CA 1.641 54.858 53.050 0.278 0.000 0.849 494 N CB -0.404 38.199 38.487 0.193 0.000 1.012 494 N HN 0.233 nan 8.380 nan 0.000 0.423 495 A N 1.040 123.979 122.820 0.198 0.000 1.841 495 A HA -0.097 4.223 4.320 0.000 0.000 0.216 495 A C 2.213 179.910 177.584 0.188 0.000 1.199 495 A CA 1.198 53.335 52.037 0.166 0.000 0.621 495 A CB -1.091 18.000 19.000 0.152 0.000 0.835 495 A HN 0.253 nan 8.150 nan 0.000 0.445 496 L N -0.306 121.081 121.223 0.273 0.000 2.189 496 L HA -0.226 4.115 4.340 0.000 0.000 0.214 496 L C 1.432 178.408 176.870 0.177 0.000 1.097 496 L CA 1.420 56.428 54.840 0.279 0.000 0.764 496 L CB -0.530 41.746 42.059 0.361 0.000 0.900 496 L HN 0.399 nan 8.230 nan 0.000 0.436 497 D N -0.346 120.145 120.400 0.152 0.000 2.348 497 D HA 0.038 4.678 4.640 0.000 0.000 0.211 497 D C 1.513 177.674 176.300 -0.232 0.000 0.998 497 D CA 1.011 55.020 54.000 0.014 0.000 0.873 497 D CB 0.309 41.218 40.800 0.183 0.000 0.925 497 D HN 0.363 nan 8.370 nan 0.000 0.524 498 G N 0.823 109.568 108.800 -0.092 0.000 2.198 498 G HA2 -0.290 3.671 3.960 0.000 0.000 0.257 498 G HA3 -0.290 3.671 3.960 0.000 0.000 0.257 498 G C -0.278 174.508 174.900 -0.191 0.000 1.042 498 G CA -0.084 44.931 45.100 -0.142 0.000 0.791 498 G HN 0.220 nan 8.290 nan 0.000 0.502 499 Y N 0.391 120.718 120.300 0.045 0.000 2.488 499 Y HA 0.571 5.121 4.550 0.000 0.000 0.325 499 Y C -1.349 174.566 175.900 0.026 0.000 1.204 499 Y CA -2.338 55.783 58.100 0.035 0.000 1.229 499 Y CB 1.025 39.514 38.460 0.049 0.000 1.274 499 Y HN 0.029 nan 8.280 nan 0.000 0.493 500 P HA 0.073 nan 4.420 nan 0.000 0.266 500 P C -0.838 176.521 177.300 0.099 0.000 1.193 500 P CA 0.357 63.526 63.100 0.116 0.000 0.770 500 P CB 1.405 33.157 31.700 0.088 0.000 0.836 501 V N 0.890 120.842 119.914 0.063 0.000 3.167 501 V HA 0.325 4.446 4.120 0.000 0.000 0.293 501 V C -0.859 175.256 176.094 0.034 0.000 1.379 501 V CA -0.653 61.678 62.300 0.052 0.000 1.019 501 V CB 2.229 34.088 31.823 0.060 0.000 1.115 501 V HN 0.703 nan 8.190 nan 0.000 0.442 502 S N 5.738 121.456 115.700 0.031 0.000 2.523 502 S HA 0.673 5.144 4.470 0.000 0.000 0.275 502 S C -0.657 173.959 174.600 0.026 0.000 1.281 502 S CA -0.558 57.659 58.200 0.028 0.000 1.050 502 S CB 0.313 63.530 63.200 0.028 0.000 0.937 502 S HN 0.568 nan 8.310 nan 0.000 0.492 503 I N 4.473 125.059 120.570 0.026 0.000 2.411 503 I HA 0.326 4.497 4.170 0.000 0.000 0.284 503 I C -0.475 175.675 176.117 0.056 0.000 1.012 503 I CA -0.814 60.499 61.300 0.021 0.000 1.119 503 I CB 0.964 38.961 38.000 -0.005 0.000 1.261 503 I HN 0.603 nan 8.210 nan 0.000 0.448 504 D N 6.501 126.950 120.400 0.081 0.000 2.350 504 D HA 0.494 5.134 4.640 0.000 0.000 0.249 504 D C 0.101 176.556 176.300 0.258 0.000 1.119 504 D CA -0.002 54.091 54.000 0.154 0.000 0.886 504 D CB 1.190 42.046 40.800 0.093 0.000 1.195 504 D HN 0.339 nan 8.370 nan 0.000 0.437 505 R N 1.453 122.112 120.500 0.264 0.000 2.795 505 R HA 0.356 4.696 4.340 0.000 0.000 0.275 505 R C -0.454 175.730 176.300 -0.193 0.000 0.981 505 R CA -1.062 55.077 56.100 0.066 0.000 0.917 505 R CB 1.761 32.060 30.300 -0.002 0.000 1.202 505 R HN 0.253 nan 8.270 nan 0.000 0.469 506 K N 2.400 122.356 120.400 -0.740 0.000 2.451 506 K HA -0.022 4.298 4.320 0.000 0.000 0.280 506 K C 0.047 176.350 176.600 -0.494 0.000 1.020 506 K CA 0.289 55.949 56.287 -1.046 0.000 1.008 506 K CB 0.165 31.992 32.500 -1.123 0.000 0.917 506 K HN 0.694 nan 8.250 nan 0.000 0.478 507 H N -0.278 118.691 119.070 -0.169 0.000 4.905 507 H HA -0.251 4.306 4.556 0.001 0.000 0.065 507 H C 0.205 175.527 175.328 -0.011 0.000 0.584 507 H CA 1.844 57.855 56.048 -0.062 0.000 0.984 507 H CB -1.059 28.655 29.762 -0.079 0.000 0.446 507 H HN 0.573 nan 8.280 nan 0.000 0.786 508 K N 2.123 122.587 120.400 0.106 0.000 2.213 508 K HA 0.480 4.800 4.320 0.000 0.000 0.243 508 K C 0.793 177.445 176.600 0.087 0.000 1.085 508 K CA 0.484 56.822 56.287 0.083 0.000 0.818 508 K CB 0.303 32.836 32.500 0.055 0.000 1.106 508 K HN 0.378 nan 8.250 nan 0.000 0.520 509 A N 0.020 122.887 122.820 0.078 0.000 2.282 509 A HA 0.615 4.935 4.320 0.000 0.000 0.324 509 A C -0.765 176.865 177.584 0.077 0.000 1.119 509 A CA -0.540 51.544 52.037 0.079 0.000 0.880 509 A CB 0.862 19.899 19.000 0.063 0.000 1.294 509 A HN 0.671 nan 8.150 nan 0.000 0.493 510 A N -0.198 122.667 122.820 0.074 0.000 2.546 510 A HA 0.474 4.794 4.320 0.000 0.000 0.243 510 A C 0.004 177.618 177.584 0.049 0.000 1.063 510 A CA 0.225 52.302 52.037 0.066 0.000 0.757 510 A CB -0.744 18.289 19.000 0.055 0.000 0.991 510 A HN 1.620 nan 8.150 nan 0.000 0.503 511 V N 2.120 122.060 119.914 0.043 0.000 2.407 511 V HA 0.464 4.584 4.120 0.000 0.000 0.291 511 V C -0.093 176.015 176.094 0.024 0.000 1.018 511 V CA -0.654 61.664 62.300 0.030 0.000 0.842 511 V CB 1.084 32.922 31.823 0.024 0.000 0.996 511 V HN 0.932 nan 8.190 nan 0.000 0.426 512 Q N 3.908 123.721 119.800 0.022 0.000 2.421 512 Q HA 0.628 4.969 4.340 0.000 0.000 0.242 512 Q C -1.210 174.800 176.000 0.016 0.000 1.024 512 Q CA -0.395 55.421 55.803 0.021 0.000 0.891 512 Q CB 1.343 30.095 28.738 0.023 0.000 1.222 512 Q HN 0.824 nan 8.270 nan 0.000 0.483 513 I N 1.909 122.486 120.570 0.011 0.000 3.108 513 I HA 0.382 4.552 4.170 0.000 0.000 0.312 513 I C -1.246 174.874 176.117 0.006 0.000 1.095 513 I CA -1.148 60.153 61.300 0.002 0.000 1.000 513 I CB 2.027 40.018 38.000 -0.015 0.000 1.229 513 I HN 0.486 nan 8.210 nan 0.000 0.454 514 K N 3.917 124.314 120.400 -0.006 0.000 2.316 514 K HA 0.578 4.898 4.320 0.000 0.000 0.289 514 K C -0.494 176.087 176.600 -0.031 0.000 1.070 514 K CA -0.379 55.905 56.287 -0.005 0.000 0.928 514 K CB 0.487 32.975 32.500 -0.020 0.000 1.039 514 K HN 0.771 nan 8.250 nan 0.000 0.480 515 A N 6.888 129.701 122.820 -0.011 0.000 2.566 515 A HA 0.116 4.436 4.320 0.000 0.000 0.245 515 A C -2.028 175.515 177.584 -0.069 0.000 1.056 515 A CA -0.800 51.223 52.037 -0.024 0.000 0.757 515 A CB -0.378 18.634 19.000 0.020 0.000 0.979 515 A HN 0.630 nan 8.150 nan 0.000 0.508 516 P HA 0.310 nan 4.420 nan 0.000 0.277 516 P C -2.774 174.413 177.300 -0.188 0.000 1.271 516 P CA -1.839 61.159 63.100 -0.170 0.000 0.795 516 P CB -0.435 31.159 31.700 -0.177 0.000 1.101 517 P HA 0.119 nan 4.420 nan 0.000 0.265 517 P C -0.458 176.855 177.300 0.021 0.000 1.187 517 P CA 0.833 63.602 63.100 -0.552 0.000 0.766 517 P CB 0.224 30.851 31.700 -1.789 0.000 0.820 518 L N 3.458 124.934 121.223 0.423 0.000 2.334 518 L HA 0.487 4.827 4.340 0.000 0.000 0.276 518 L C -0.149 177.060 176.870 0.566 0.000 1.014 518 L CA -0.763 54.339 54.840 0.435 0.000 0.815 518 L CB 1.218 43.453 42.059 0.293 0.000 1.268 518 L HN 0.204 nan 8.230 nan 0.000 0.428 519 L N 3.353 124.794 121.223 0.363 0.000 2.342 519 L HA 0.754 5.095 4.340 0.000 0.000 0.271 519 L C -1.028 175.910 176.870 0.114 0.000 1.008 519 L CA -0.784 54.183 54.840 0.213 0.000 0.818 519 L CB 2.382 44.517 42.059 0.127 0.000 1.296 519 L HN 0.296 nan 8.230 nan 0.000 0.427 520 V N 0.387 120.371 119.914 0.118 0.000 2.932 520 V HA 0.523 4.643 4.120 0.000 0.000 0.307 520 V C -0.331 175.818 176.094 0.092 0.000 1.147 520 V CA -0.676 61.635 62.300 0.019 0.000 0.951 520 V CB 2.396 34.170 31.823 -0.081 0.000 1.031 520 V HN 0.868 nan 8.190 nan 0.000 0.426 521 T N -0.205 114.355 114.554 0.011 0.000 2.887 521 T HA 0.880 5.230 4.350 0.000 0.000 0.288 521 T C -0.517 174.208 174.700 0.042 0.000 1.021 521 T CA -0.755 61.369 62.100 0.041 0.000 1.000 521 T CB 1.899 70.755 68.868 -0.019 0.000 1.034 521 T HN 0.903 nan 8.240 nan 0.000 0.467 522 S N 0.225 115.982 115.700 0.094 0.000 2.567 522 S HA 0.379 4.850 4.470 0.000 0.000 0.270 522 S C -0.135 174.520 174.600 0.092 0.000 1.152 522 S CA -0.858 57.414 58.200 0.121 0.000 0.835 522 S CB 1.158 64.560 63.200 0.337 0.000 1.115 522 S HN 0.831 nan 8.310 nan 0.000 0.459 523 N N 1.037 119.779 118.700 0.069 0.000 2.373 523 N HA 0.242 4.982 4.740 0.000 0.000 0.181 523 N C -0.142 175.386 175.510 0.030 0.000 1.082 523 N CA 0.347 53.425 53.050 0.047 0.000 0.885 523 N CB 0.307 38.816 38.487 0.036 0.000 0.977 523 N HN 0.455 nan 8.380 nan 0.000 0.462 524 I N 0.996 121.582 120.570 0.027 0.000 2.385 524 I HA 0.039 4.209 4.170 0.000 0.000 0.294 524 I C -0.115 175.947 176.117 -0.090 0.000 0.988 524 I CA -0.442 60.832 61.300 -0.043 0.000 1.265 524 I CB 1.295 39.214 38.000 -0.135 0.000 1.388 524 I HN -0.104 nan 8.210 nan 0.000 0.480 525 D N 6.328 126.681 120.400 -0.079 0.000 2.564 525 D HA 0.083 4.723 4.640 0.000 0.000 0.226 525 D C 1.278 177.482 176.300 -0.160 0.000 1.149 525 D CA -0.295 53.641 54.000 -0.108 0.000 0.994 525 D CB 0.764 41.538 40.800 -0.043 0.000 1.029 525 D HN 0.403 nan 8.370 nan 0.000 0.517 526 V N 1.154 120.809 119.914 -0.432 0.000 2.613 526 V HA -0.280 3.840 4.120 0.000 0.000 0.259 526 V C 1.923 177.988 176.094 -0.048 0.000 1.099 526 V CA 1.299 63.330 62.300 -0.450 0.000 1.115 526 V CB -0.611 30.536 31.823 -1.126 0.000 0.686 526 V HN 0.365 nan 8.190 nan 0.000 0.481 527 Q N 0.439 120.209 119.800 -0.049 0.000 2.172 527 Q HA 0.014 4.354 4.340 0.000 0.000 0.200 527 Q C 2.386 178.376 176.000 -0.017 0.000 0.964 527 Q CA 1.912 57.742 55.803 0.045 0.000 0.855 527 Q CB -0.211 28.479 28.738 -0.081 0.000 0.918 527 Q HN 0.798 nan 8.270 nan 0.000 0.444 528 A N 0.621 123.448 122.820 0.013 0.000 1.871 528 A HA -0.026 4.294 4.320 0.000 0.000 0.211 528 A C 0.857 178.498 177.584 0.094 0.000 1.207 528 A CA 0.030 52.068 52.037 0.001 0.000 0.620 528 A CB -0.237 18.760 19.000 -0.004 0.000 0.860 528 A HN 0.180 nan 8.150 nan 0.000 0.450 529 E N 1.348 121.636 120.200 0.147 0.000 2.608 529 E HA -0.029 4.322 4.350 0.000 0.000 0.259 529 E C -0.027 176.659 176.600 0.144 0.000 0.951 529 E CA 0.396 56.867 56.400 0.118 0.000 0.945 529 E CB 0.312 30.113 29.700 0.168 0.000 0.916 529 E HN 0.369 nan 8.360 nan 0.000 0.477 530 D N 3.819 124.240 120.400 0.034 0.000 2.323 530 D HA -0.072 4.568 4.640 0.000 0.000 0.209 530 D C 1.384 177.649 176.300 -0.059 0.000 0.973 530 D CA 0.431 54.472 54.000 0.068 0.000 0.874 530 D CB 0.164 40.979 40.800 0.026 0.000 0.930 530 D HN 0.494 nan 8.370 nan 0.000 0.521 531 R N -0.036 120.318 120.500 -0.243 0.000 2.240 531 R HA -0.019 4.322 4.340 0.000 0.000 0.203 531 R C 0.871 176.953 176.300 -0.364 0.000 1.011 531 R CA 0.527 56.424 56.100 -0.338 0.000 1.007 531 R CB -0.519 29.499 30.300 -0.469 0.000 0.911 531 R HN 0.223 nan 8.270 nan 0.000 0.468 532 Y N 1.094 121.315 120.300 -0.132 0.000 2.746 532 Y HA 0.131 4.682 4.550 0.001 0.000 0.312 532 Y C 1.547 177.091 175.900 -0.592 0.000 1.117 532 Y CA -0.876 57.083 58.100 -0.235 0.000 1.324 532 Y CB 0.497 38.796 38.460 -0.269 0.000 1.173 532 Y HN 0.002 nan 8.280 nan 0.000 0.529 533 L N -0.239 120.739 121.223 -0.409 0.000 2.042 533 L HA -0.274 4.066 4.340 0.000 0.000 0.210 533 L C 2.152 178.868 176.870 -0.257 0.000 1.076 533 L CA 1.999 56.538 54.840 -0.502 0.000 0.749 533 L CB -0.705 41.355 42.059 0.001 0.000 0.893 533 L HN 0.372 nan 8.230 nan 0.000 0.432 534 Y N -0.157 120.054 120.300 -0.148 0.000 2.128 534 Y HA -0.290 4.260 4.550 0.000 0.000 0.284 534 Y C 2.300 178.175 175.900 -0.043 0.000 1.154 534 Y CA 2.267 60.341 58.100 -0.042 0.000 1.149 534 Y CB -0.289 38.173 38.460 0.004 0.000 0.976 534 Y HN 0.195 nan 8.280 nan 0.000 0.505 535 L N -1.002 120.262 121.223 0.068 0.000 2.079 535 L HA -0.324 4.016 4.340 0.000 0.000 0.210 535 L C 2.244 179.090 176.870 -0.040 0.000 1.081 535 L CA 1.786 56.642 54.840 0.027 0.000 0.752 535 L CB -1.049 41.005 42.059 -0.009 0.000 0.896 535 L HN 0.414 nan 8.230 nan 0.000 0.433 536 H N -0.119 118.936 119.070 -0.025 0.000 2.337 536 H HA -0.235 4.321 4.556 0.000 0.000 0.288 536 H C 2.413 177.696 175.328 -0.076 0.000 1.117 536 H CA 1.769 57.777 56.048 -0.066 0.000 1.205 536 H CB -0.131 29.597 29.762 -0.058 0.000 1.353 536 H HN 0.474 nan 8.280 nan 0.000 0.480 537 S N 0.159 115.881 115.700 0.037 0.000 2.558 537 S HA 0.077 4.548 4.470 0.000 0.000 0.217 537 S C 1.526 176.118 174.600 -0.013 0.000 0.975 537 S CA 0.116 58.308 58.200 -0.015 0.000 0.912 537 S CB 0.361 63.528 63.200 -0.056 0.000 0.776 537 S HN 0.314 nan 8.310 nan 0.000 0.526 538 R N 0.483 120.986 120.500 0.005 0.000 2.468 538 R HA 0.425 4.766 4.340 0.000 0.000 0.280 538 R C -0.941 175.407 176.300 0.079 0.000 0.963 538 R CA 0.043 56.173 56.100 0.051 0.000 1.083 538 R CB 1.109 31.466 30.300 0.095 0.000 1.200 538 R HN 0.239 nan 8.270 nan 0.000 0.541 539 V N 1.641 121.582 119.914 0.044 0.000 2.501 539 V HA 0.144 4.264 4.120 0.000 0.000 0.277 539 V C -0.543 175.540 176.094 -0.018 0.000 1.004 539 V CA -0.880 61.448 62.300 0.046 0.000 0.862 539 V CB 1.476 33.320 31.823 0.037 0.000 1.035 539 V HN 0.181 nan 8.190 nan 0.000 0.448 540 Q N 1.931 121.720 119.800 -0.018 0.000 2.286 540 Q HA 0.313 4.653 4.340 0.000 0.000 0.290 540 Q C 0.146 176.019 176.000 -0.211 0.000 1.049 540 Q CA 0.686 56.410 55.803 -0.131 0.000 0.923 540 Q CB 0.767 29.449 28.738 -0.094 0.000 1.183 540 Q HN 0.734 nan 8.270 nan 0.000 0.383 541 T N 2.804 117.137 114.554 -0.368 0.000 2.885 541 T HA 0.631 4.982 4.350 0.000 0.000 0.285 541 T C -1.084 173.242 174.700 -0.623 0.000 1.019 541 T CA -0.473 61.408 62.100 -0.365 0.000 1.010 541 T CB 0.592 69.323 68.868 -0.228 0.000 1.022 541 T HN 0.274 nan 8.240 nan 0.000 0.466 542 F N 1.682 121.445 119.950 -0.312 0.000 2.536 542 F HA 0.470 4.998 4.527 0.001 0.000 0.322 542 F C 0.510 176.240 175.800 -0.116 0.000 1.144 542 F CA -1.058 56.801 58.000 -0.235 0.000 0.924 542 F CB 1.606 40.336 39.000 -0.451 0.000 1.181 542 F HN 0.215 nan 8.300 nan 0.000 0.438 543 R N 2.587 123.212 120.500 0.208 0.000 2.410 543 R HA 0.503 4.843 4.340 0.000 0.000 0.288 543 R C -1.489 175.102 176.300 0.484 0.000 1.051 543 R CA -0.502 55.727 56.100 0.216 0.000 1.021 543 R CB 0.933 31.291 30.300 0.098 0.000 1.032 543 R HN 0.334 nan 8.270 nan 0.000 0.481 544 F N 2.223 122.187 119.950 0.024 0.000 2.443 544 F HA 0.257 4.784 4.527 0.000 0.000 0.369 544 F C 0.830 176.612 175.800 -0.030 0.000 1.090 544 F CA -0.898 57.089 58.000 -0.020 0.000 1.129 544 F CB 1.082 40.118 39.000 0.059 0.000 1.367 544 F HN 0.526 nan 8.300 nan 0.000 0.465 545 E N 0.453 120.678 120.200 0.041 0.000 2.045 545 E HA 0.009 4.359 4.350 0.000 0.000 0.190 545 E C 0.609 177.183 176.600 -0.043 0.000 0.968 545 E CA 0.467 56.866 56.400 -0.001 0.000 0.813 545 E CB -0.038 29.637 29.700 -0.041 0.000 0.780 545 E HN 0.360 nan 8.360 nan 0.000 0.455 546 Q N 1.857 121.549 119.800 -0.179 0.000 2.369 546 Q HA 0.104 4.444 4.340 0.000 0.000 0.295 546 Q C -2.154 173.865 176.000 0.033 0.000 1.075 546 Q CA -1.252 54.427 55.803 -0.205 0.000 0.941 546 Q CB -0.715 27.596 28.738 -0.711 0.000 1.260 546 Q HN 0.025 nan 8.270 nan 0.000 0.417 547 P HA 0.146 nan 4.420 nan 0.000 0.284 547 P C 0.115 177.621 177.300 0.343 0.000 1.253 547 P CA -0.368 62.863 63.100 0.219 0.000 0.800 547 P CB 1.007 32.799 31.700 0.154 0.000 0.961 548 C N 2.135 121.602 119.300 0.278 0.000 6.319 548 C HA 0.251 4.711 4.460 0.000 0.000 0.286 548 C C 1.567 176.652 174.990 0.159 0.000 1.293 548 C CA 1.769 60.956 59.018 0.281 0.000 1.885 548 C CB -1.434 26.448 27.740 0.237 0.000 2.018 548 C HN 0.710 nan 8.230 nan 0.000 0.425 549 T N -0.760 113.854 114.554 0.101 0.000 2.849 549 T HA 0.477 4.828 4.350 0.000 0.000 0.284 549 T C -0.247 174.481 174.700 0.048 0.000 1.004 549 T CA 0.719 62.846 62.100 0.045 0.000 1.021 549 T CB 0.008 68.890 68.868 0.024 0.000 1.013 549 T HN 1.132 nan 8.240 nan 0.000 0.527 550 D N -0.026 120.388 120.400 0.024 0.000 2.842 550 D HA 0.616 5.257 4.640 0.000 0.000 0.178 550 D C 0.128 176.434 176.300 0.010 0.000 1.244 550 D CA 0.735 54.751 54.000 0.026 0.000 1.403 550 D CB -1.855 38.970 40.800 0.043 0.000 1.293 550 D HN 1.939 nan 8.370 nan 0.000 0.680 551 E N -1.411 118.790 120.200 0.002 0.000 2.340 551 E HA 0.317 4.667 4.350 0.000 0.000 0.240 551 E C 0.453 177.043 176.600 -0.017 0.000 1.154 551 E CA 1.700 58.097 56.400 -0.005 0.000 0.717 551 E CB -2.640 27.059 29.700 -0.001 0.000 1.250 551 E HN 2.396 nan 8.360 nan 0.000 0.386 552 S N -1.186 114.498 115.700 -0.027 0.000 2.526 552 S HA 0.741 5.211 4.470 0.000 0.000 0.220 552 S C 2.196 176.764 174.600 -0.053 0.000 1.159 552 S CA 1.085 59.257 58.200 -0.047 0.000 1.196 552 S CB -0.539 62.622 63.200 -0.066 0.000 1.225 552 S HN 2.072 nan 8.310 nan 0.000 0.432 553 G N 0.674 109.450 108.800 -0.040 0.000 3.545 553 G HA2 -0.133 3.827 3.960 0.000 0.000 0.372 553 G HA3 -0.133 3.827 3.960 0.000 0.000 0.372 553 G C 0.547 175.420 174.900 -0.045 0.000 2.079 553 G CA 1.687 46.763 45.100 -0.040 0.000 2.328 553 G HN 1.833 nan 8.290 nan 0.000 0.909 554 E N -0.316 119.846 120.200 -0.063 0.000 2.218 554 E HA 0.811 5.162 4.350 0.000 0.000 0.263 554 E C 0.134 176.676 176.600 -0.096 0.000 0.879 554 E CA 0.889 57.247 56.400 -0.070 0.000 0.762 554 E CB 0.155 29.810 29.700 -0.074 0.000 1.166 554 E HN 1.984 nan 8.360 nan 0.000 0.415 555 Q N 3.279 123.033 119.800 -0.078 0.000 2.618 555 Q HA 0.109 4.450 4.340 0.000 0.000 0.344 555 Q C -0.817 175.069 176.000 -0.189 0.000 1.073 555 Q CA 0.268 56.018 55.803 -0.087 0.000 1.105 555 Q CB -0.879 27.839 28.738 -0.033 0.000 1.028 555 Q HN 0.638 nan 8.270 nan 0.000 0.397 556 P HA -0.100 nan 4.420 nan 0.000 0.227 556 P C -0.678 176.045 177.300 -0.962 0.000 1.145 556 P CA 0.989 63.701 63.100 -0.645 0.000 0.769 556 P CB -0.020 31.197 31.700 -0.806 0.000 0.769 557 F N -0.348 119.495 119.950 -0.178 0.000 2.539 557 F HA 0.480 5.007 4.527 0.000 0.000 0.318 557 F C 0.469 176.118 175.800 -0.252 0.000 1.135 557 F CA -0.892 56.966 58.000 -0.237 0.000 0.915 557 F CB 1.687 40.492 39.000 -0.325 0.000 1.176 557 F HN -0.323 nan 8.300 nan 0.000 0.440 558 N N 3.411 122.068 118.700 -0.072 0.000 2.884 558 N HA 0.210 4.951 4.740 0.000 0.000 0.211 558 N C -1.156 174.291 175.510 -0.105 0.000 1.442 558 N CA -0.169 52.821 53.050 -0.100 0.000 0.757 558 N CB 0.323 38.759 38.487 -0.086 0.000 1.461 558 N HN 0.329 nan 8.380 nan 0.000 0.557 559 I N 0.967 121.448 120.570 -0.148 0.000 2.932 559 I HA 0.067 4.237 4.170 0.000 0.000 0.295 559 I C 1.320 177.407 176.117 -0.050 0.000 1.227 559 I CA 0.621 61.824 61.300 -0.162 0.000 1.429 559 I CB -0.099 37.747 38.000 -0.257 0.000 1.339 559 I HN 0.532 nan 8.210 nan 0.000 0.589 560 T N 0.057 114.600 114.554 -0.019 0.000 2.838 560 T HA 0.315 4.665 4.350 0.000 0.000 0.292 560 T C 0.686 175.520 174.700 0.223 0.000 1.113 560 T CA -0.738 61.408 62.100 0.075 0.000 1.008 560 T CB 2.053 70.940 68.868 0.032 0.000 1.259 560 T HN 0.496 nan 8.240 nan 0.000 0.520 561 D N 0.645 121.219 120.400 0.290 0.000 2.149 561 D HA -0.164 4.476 4.640 0.000 0.000 0.194 561 D C 2.306 178.853 176.300 0.412 0.000 1.001 561 D CA 1.931 56.236 54.000 0.509 0.000 0.849 561 D CB -0.688 40.384 40.800 0.453 0.000 0.939 561 D HN 0.744 nan 8.370 nan 0.000 0.449 562 A N 1.404 124.372 122.820 0.246 0.000 1.851 562 A HA -0.251 4.070 4.320 0.000 0.000 0.216 562 A C 1.922 179.598 177.584 0.154 0.000 1.195 562 A CA 2.379 54.530 52.037 0.190 0.000 0.622 562 A CB -0.860 18.212 19.000 0.118 0.000 0.831 562 A HN 0.141 nan 8.150 nan 0.000 0.444 563 D N -1.242 119.195 120.400 0.062 0.000 2.106 563 D HA -0.233 4.407 4.640 0.000 0.000 0.191 563 D C 1.577 177.852 176.300 -0.040 0.000 0.997 563 D CA 1.718 55.692 54.000 -0.044 0.000 0.834 563 D CB -0.383 40.287 40.800 -0.216 0.000 0.956 563 D HN 0.743 nan 8.370 nan 0.000 0.448 564 W N 1.332 122.625 121.300 -0.011 0.000 2.364 564 W HA -0.087 4.573 4.660 0.000 0.000 0.281 564 W C 2.389 178.822 176.519 -0.144 0.000 1.219 564 W CA 0.575 57.802 57.345 -0.197 0.000 1.220 564 W CB -0.003 29.090 29.460 -0.610 0.000 1.127 564 W HN -0.043 nan 8.180 nan 0.000 0.556 565 K N 0.149 120.670 120.400 0.202 0.000 2.002 565 K HA -0.175 4.146 4.320 0.000 0.000 0.209 565 K C 2.180 178.988 176.600 0.347 0.000 1.048 565 K CA 1.922 58.416 56.287 0.346 0.000 0.930 565 K CB -0.479 32.236 32.500 0.357 0.000 0.714 565 K HN -0.075 nan 8.250 nan 0.000 0.438 566 S N 0.854 116.729 115.700 0.292 0.000 2.365 566 S HA -0.212 4.258 4.470 0.000 0.000 0.221 566 S C 1.554 176.325 174.600 0.285 0.000 1.037 566 S CA 1.702 60.077 58.200 0.292 0.000 1.060 566 S CB -0.656 62.767 63.200 0.371 0.000 0.974 566 S HN 0.412 nan 8.310 nan 0.000 0.427 567 F N 1.472 121.543 119.950 0.202 0.000 2.054 567 F HA -0.305 4.223 4.527 0.001 0.000 0.294 567 F C 1.911 177.760 175.800 0.081 0.000 1.126 567 F CA 1.950 60.020 58.000 0.118 0.000 1.226 567 F CB -0.708 38.313 39.000 0.035 0.000 0.947 567 F HN 0.167 nan 8.300 nan 0.000 0.509 568 F N -0.173 120.027 119.950 0.417 0.000 2.171 568 F HA -0.197 4.330 4.527 0.000 0.000 0.300 568 F C 2.296 178.300 175.800 0.341 0.000 1.090 568 F CA 1.565 59.783 58.000 0.364 0.000 1.293 568 F CB -1.059 38.248 39.000 0.512 0.000 1.013 568 F HN -0.146 nan 8.300 nan 0.000 0.486 569 V N -0.348 119.827 119.914 0.434 0.000 2.307 569 V HA -0.241 3.879 4.120 0.000 0.000 0.245 569 V C 2.392 178.550 176.094 0.106 0.000 1.045 569 V CA 1.818 64.274 62.300 0.261 0.000 1.024 569 V CB -0.524 31.394 31.823 0.158 0.000 0.651 569 V HN 0.212 nan 8.190 nan 0.000 0.449 570 R N -0.776 119.683 120.500 -0.069 0.000 2.299 570 R HA 0.149 4.490 4.340 0.000 0.000 0.197 570 R C 1.335 177.422 176.300 -0.354 0.000 0.971 570 R CA 0.520 56.446 56.100 -0.290 0.000 1.030 570 R CB 0.127 30.035 30.300 -0.654 0.000 0.932 570 R HN 0.430 nan 8.270 nan 0.000 0.477 571 L N -0.202 120.845 121.223 -0.294 0.000 3.014 571 L HA 0.079 4.420 4.340 0.000 0.000 0.263 571 L C 1.319 178.127 176.870 -0.105 0.000 1.207 571 L CA -0.468 54.167 54.840 -0.342 0.000 1.017 571 L CB 0.064 41.692 42.059 -0.719 0.000 1.360 571 L HN 0.336 nan 8.230 nan 0.000 0.560 572 W N 1.576 122.820 121.300 -0.094 0.000 2.315 572 W HA -0.202 4.459 4.660 0.001 0.000 0.323 572 W C 1.780 178.296 176.519 -0.004 0.000 1.233 572 W CA 2.300 59.656 57.345 0.018 0.000 1.267 572 W CB -0.191 29.291 29.460 0.037 0.000 1.160 572 W HN 0.305 nan 8.180 nan 0.000 0.474 573 G N 0.489 109.383 108.800 0.156 0.000 2.446 573 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 573 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 573 G C 1.670 176.543 174.900 -0.044 0.000 1.168 573 G CA 1.052 46.188 45.100 0.060 0.000 0.771 573 G HN 0.245 nan 8.290 nan 0.000 0.551 574 R N -0.374 120.079 120.500 -0.078 0.000 2.120 574 R HA 0.080 4.420 4.340 0.000 0.000 0.234 574 R C 2.196 178.428 176.300 -0.113 0.000 1.123 574 R CA 0.613 56.653 56.100 -0.099 0.000 0.975 574 R CB -0.322 29.899 30.300 -0.131 0.000 0.866 574 R HN 0.338 nan 8.270 nan 0.000 0.446 575 L N 0.655 121.787 121.223 -0.151 0.000 2.612 575 L HA 0.004 4.345 4.340 0.000 0.000 0.230 575 L C 0.127 176.899 176.870 -0.162 0.000 1.140 575 L CA 0.009 54.760 54.840 -0.147 0.000 0.896 575 L CB -0.104 41.869 42.059 -0.144 0.000 1.065 575 L HN 0.171 nan 8.230 nan 0.000 0.447 576 D N 0.509 120.816 120.400 -0.154 0.000 2.772 576 D HA -0.212 4.428 4.640 0.000 0.000 0.233 576 D C 0.029 176.218 176.300 -0.185 0.000 1.143 576 D CA 0.715 54.642 54.000 -0.123 0.000 0.700 576 D CB -0.911 39.847 40.800 -0.071 0.000 1.076 576 D HN 0.205 nan 8.370 nan 0.000 0.430 577 L N 0.000 120.983 121.223 -0.400 0.000 2.949 577 L HA 0.000 4.340 4.340 0.000 0.000 0.249 577 L CA 0.000 54.511 54.840 -0.549 0.000 0.813 577 L CB 0.000 41.138 42.059 -1.535 0.000 0.961 577 L HN 0.000 nan 8.230 nan 0.000 0.502