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_J 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 0.000 174.720 174.700 0.033 0.000 1.109 308 T CA 0.000 62.113 62.100 0.022 0.000 1.349 308 T CB 0.000 68.880 68.868 0.021 0.000 0.612 309 E N -0.243 119.978 120.200 0.035 0.000 2.416 309 E HA 0.528 4.879 4.350 0.001 0.000 0.189 309 E C 0.683 177.325 176.600 0.069 0.000 1.091 309 E CA 0.980 57.407 56.400 0.045 0.000 0.889 309 E CB -1.284 28.436 29.700 0.033 0.000 1.015 309 E HN 1.132 nan 8.360 nan 0.000 0.479 310 K N 0.333 120.775 120.400 0.070 0.000 2.172 310 K HA 0.625 4.946 4.320 0.001 0.000 0.276 310 K C -0.288 176.392 176.600 0.134 0.000 1.013 310 K CA -0.704 55.639 56.287 0.093 0.000 0.913 310 K CB 0.276 32.808 32.500 0.053 0.000 1.055 310 K HN 0.541 nan 8.250 nan 0.000 0.461 311 F N 2.642 122.619 119.950 0.046 0.000 2.541 311 F HA 0.302 4.830 4.527 0.001 0.000 0.378 311 F C 0.052 175.891 175.800 0.065 0.000 1.068 311 F CA -0.862 57.175 58.000 0.062 0.000 1.199 311 F CB 0.683 39.720 39.000 0.062 0.000 1.091 311 F HN 0.665 nan 8.300 nan 0.000 0.555 312 D N 6.201 126.366 120.400 -0.392 0.000 2.396 312 D HA 0.092 4.733 4.640 0.001 0.000 0.225 312 D C 0.750 176.644 176.300 -0.676 0.000 1.121 312 D CA -0.331 53.394 54.000 -0.458 0.000 0.853 312 D CB 0.236 40.961 40.800 -0.126 0.000 1.043 312 D HN 0.468 nan 8.370 nan 0.000 0.500 313 F N 3.742 123.068 119.950 -1.039 0.000 2.046 313 F HA 0.002 4.529 4.527 0.001 0.000 0.297 313 F C 2.224 177.959 175.800 -0.108 0.000 1.123 313 F CA 2.227 59.900 58.000 -0.546 0.000 1.199 313 F CB -0.557 38.268 39.000 -0.292 0.000 0.972 313 F HN 0.492 nan 8.300 nan 0.000 0.474 314 G N -1.089 107.703 108.800 -0.013 0.000 2.532 314 G HA2 -0.300 3.660 3.960 0.001 0.000 0.222 314 G HA3 -0.300 3.660 3.960 0.001 0.000 0.222 314 G C 1.588 176.436 174.900 -0.087 0.000 1.102 314 G CA 1.559 46.632 45.100 -0.046 0.000 0.742 314 G HN 0.448 nan 8.290 nan 0.000 0.577 315 T N 0.290 114.807 114.554 -0.062 0.000 2.770 315 T HA -0.028 4.323 4.350 0.001 0.000 0.263 315 T C 2.263 176.989 174.700 0.042 0.000 1.039 315 T CA 1.192 63.304 62.100 0.021 0.000 1.142 315 T CB -0.167 68.745 68.868 0.073 0.000 0.868 315 T HN 0.290 nan 8.240 nan 0.000 0.435 316 M N 0.973 120.549 119.600 -0.039 0.000 2.080 316 M HA -0.144 4.336 4.480 0.001 0.000 0.260 316 M C 2.176 178.416 176.300 -0.100 0.000 1.068 316 M CA 1.604 56.779 55.300 -0.208 0.000 1.109 316 M CB -0.391 31.973 32.600 -0.394 0.000 1.342 316 M HN 0.066 nan 8.290 nan 0.000 0.405 317 V N 0.625 120.374 119.914 -0.274 0.000 2.252 317 V HA -0.335 3.786 4.120 0.001 0.000 0.249 317 V C 2.534 178.665 176.094 0.061 0.000 1.056 317 V CA 1.946 64.163 62.300 -0.138 0.000 1.022 317 V CB -1.008 30.708 31.823 -0.178 0.000 0.641 317 V HN 0.561 nan 8.190 nan 0.000 0.445 318 Q N -1.296 118.531 119.800 0.045 0.000 2.014 318 Q HA -0.290 4.051 4.340 0.001 0.000 0.207 318 Q C 1.934 178.017 176.000 0.138 0.000 0.993 318 Q CA 2.664 58.508 55.803 0.068 0.000 0.850 318 Q CB -0.614 28.143 28.738 0.031 0.000 0.916 318 Q HN 0.825 nan 8.270 nan 0.000 0.417 319 W N 0.936 122.225 121.300 -0.019 0.000 2.298 319 W HA -0.340 4.321 4.660 0.002 0.000 0.328 319 W C 2.341 178.868 176.519 0.014 0.000 1.259 319 W CA 3.125 60.477 57.345 0.011 0.000 1.251 319 W CB -0.913 28.613 29.460 0.111 0.000 1.161 319 W HN 0.189 nan 8.180 nan 0.000 0.466 320 A N -0.499 122.297 122.820 -0.041 0.000 1.884 320 A HA -0.335 3.986 4.320 0.001 0.000 0.219 320 A C 2.001 179.434 177.584 -0.252 0.000 1.197 320 A CA 2.128 53.975 52.037 -0.316 0.000 0.637 320 A CB -1.916 17.092 19.000 0.012 0.000 0.827 320 A HN 0.697 nan 8.150 nan 0.000 0.450 321 Y N 1.154 121.357 120.300 -0.160 0.000 2.151 321 Y HA -0.272 4.279 4.550 0.001 0.000 0.284 321 Y C 1.977 177.731 175.900 -0.243 0.000 1.166 321 Y CA 2.199 60.227 58.100 -0.121 0.000 1.163 321 Y CB -0.218 38.237 38.460 -0.008 0.000 0.974 321 Y HN 0.390 nan 8.280 nan 0.000 0.511 322 D N -0.962 119.314 120.400 -0.207 0.000 2.117 322 D HA -0.189 4.452 4.640 0.001 0.000 0.197 322 D C 1.532 177.433 176.300 -0.664 0.000 0.987 322 D CA 1.591 55.343 54.000 -0.413 0.000 0.829 322 D CB -0.429 40.103 40.800 -0.447 0.000 0.961 322 D HN 0.573 nan 8.370 nan 0.000 0.460 323 H N 0.512 119.162 119.070 -0.700 0.000 2.533 323 H HA 0.147 4.704 4.556 0.001 0.000 0.271 323 H C 0.463 175.302 175.328 -0.815 0.000 1.000 323 H CA 0.174 55.652 56.048 -0.951 0.000 1.149 323 H CB 0.282 28.946 29.762 -1.830 0.000 1.375 323 H HN 0.149 nan 8.280 nan 0.000 0.582 324 K N 0.292 120.391 120.400 -0.502 0.000 3.016 324 K HA -0.216 4.105 4.320 0.001 0.000 0.262 324 K C -0.820 175.723 176.600 -0.095 0.000 1.043 324 K CA 0.422 56.518 56.287 -0.319 0.000 0.761 324 K CB -1.766 30.584 32.500 -0.249 0.000 1.230 324 K HN 0.513 nan 8.250 nan 0.000 0.485 325 Y N -0.301 119.881 120.300 -0.198 0.000 2.404 325 Y HA 0.229 4.779 4.550 0.001 0.000 0.344 325 Y C 1.290 177.127 175.900 -0.104 0.000 0.995 325 Y CA -0.468 57.535 58.100 -0.161 0.000 1.201 325 Y CB 1.109 39.414 38.460 -0.258 0.000 1.151 325 Y HN 0.233 nan 8.280 nan 0.000 0.517 326 A N 2.822 125.698 122.820 0.092 0.000 2.508 326 A HA 0.113 4.434 4.320 0.001 0.000 0.250 326 A C 0.031 177.634 177.584 0.032 0.000 1.208 326 A CA -0.372 51.693 52.037 0.046 0.000 0.960 326 A CB 0.160 19.170 19.000 0.017 0.000 1.099 326 A HN 0.776 nan 8.150 nan 0.000 0.542 327 E N 0.295 120.509 120.200 0.023 0.000 2.151 327 E HA 0.441 4.792 4.350 0.001 0.000 0.275 327 E C -0.314 176.301 176.600 0.025 0.000 0.936 327 E CA -0.654 55.754 56.400 0.013 0.000 0.777 327 E CB 1.257 30.953 29.700 -0.006 0.000 1.108 327 E HN 0.271 nan 8.360 nan 0.000 0.401 328 E N 1.774 121.999 120.200 0.042 0.000 2.110 328 E HA -0.373 3.978 4.350 0.001 0.000 0.225 328 E C 1.753 178.393 176.600 0.067 0.000 1.063 328 E CA 2.313 58.753 56.400 0.067 0.000 0.906 328 E CB -0.271 29.468 29.700 0.066 0.000 0.795 328 E HN 0.656 nan 8.360 nan 0.000 0.479 329 S N 0.406 116.132 115.700 0.043 0.000 2.407 329 S HA -0.376 4.095 4.470 0.001 0.000 0.244 329 S C 1.895 176.525 174.600 0.050 0.000 1.077 329 S CA 2.387 60.607 58.200 0.034 0.000 1.159 329 S CB -0.242 62.953 63.200 -0.008 0.000 1.045 329 S HN 0.230 nan 8.310 nan 0.000 0.438 330 K N 0.283 120.683 120.400 0.000 0.000 1.967 330 K HA -0.002 4.319 4.320 0.001 0.000 0.212 330 K C 2.149 178.767 176.600 0.030 0.000 1.044 330 K CA 1.739 58.001 56.287 -0.043 0.000 0.942 330 K CB -0.513 31.846 32.500 -0.236 0.000 0.726 330 K HN 0.485 nan 8.250 nan 0.000 0.440 331 I N 1.180 121.773 120.570 0.037 0.000 2.181 331 I HA -0.447 3.723 4.170 0.001 0.000 0.240 331 I C 2.413 178.685 176.117 0.259 0.000 1.006 331 I CA 1.713 63.140 61.300 0.212 0.000 1.284 331 I CB -0.725 37.371 38.000 0.159 0.000 0.990 331 I HN 0.430 nan 8.210 nan 0.000 0.408 332 A N 0.141 123.066 122.820 0.176 0.000 1.849 332 A HA -0.332 3.988 4.320 0.001 0.000 0.216 332 A C 2.199 179.923 177.584 0.233 0.000 1.225 332 A CA 2.278 54.432 52.037 0.196 0.000 0.653 332 A CB -1.492 17.643 19.000 0.225 0.000 0.844 332 A HN 0.535 nan 8.150 nan 0.000 0.453 333 Y N 0.561 120.922 120.300 0.103 0.000 1.977 333 Y HA -0.334 4.217 4.550 0.002 0.000 0.264 333 Y C 2.424 178.389 175.900 0.108 0.000 1.167 333 Y CA 2.881 61.028 58.100 0.078 0.000 1.102 333 Y CB -0.811 37.664 38.460 0.025 0.000 0.948 333 Y HN 0.453 nan 8.280 nan 0.000 0.489 334 E N -0.861 119.386 120.200 0.078 0.000 2.147 334 E HA -0.272 4.079 4.350 0.001 0.000 0.199 334 E C 2.047 178.792 176.600 0.241 0.000 1.005 334 E CA 1.799 58.253 56.400 0.090 0.000 0.810 334 E CB -0.772 29.038 29.700 0.184 0.000 0.736 334 E HN 0.672 nan 8.360 nan 0.000 0.460 335 Y N -0.060 120.272 120.300 0.053 0.000 2.153 335 Y HA -0.019 4.532 4.550 0.002 0.000 0.289 335 Y C 2.134 177.834 175.900 -0.335 0.000 1.127 335 Y CA 1.369 59.158 58.100 -0.518 0.000 1.131 335 Y CB -0.901 37.100 38.460 -0.765 0.000 0.995 335 Y HN 0.080 nan 8.280 nan 0.000 0.505 336 A N -0.218 122.555 122.820 -0.080 0.000 2.139 336 A HA -0.191 4.130 4.320 0.001 0.000 0.221 336 A C 2.245 179.720 177.584 -0.182 0.000 1.159 336 A CA 1.786 53.778 52.037 -0.075 0.000 0.662 336 A CB -1.068 17.966 19.000 0.056 0.000 0.796 336 A HN 0.568 nan 8.150 nan 0.000 0.463 337 L N -1.659 119.416 121.223 -0.247 0.000 2.162 337 L HA -0.006 4.335 4.340 0.001 0.000 0.205 337 L C 2.745 179.495 176.870 -0.200 0.000 1.086 337 L CA 0.786 55.481 54.840 -0.241 0.000 0.778 337 L CB -0.299 41.571 42.059 -0.315 0.000 0.928 337 L HN 0.380 nan 8.230 nan 0.000 0.446 338 A N -0.145 122.523 122.820 -0.252 0.000 2.239 338 A HA 0.109 4.430 4.320 0.001 0.000 0.209 338 A C 2.254 179.634 177.584 -0.341 0.000 1.171 338 A CA 0.935 52.810 52.037 -0.269 0.000 0.768 338 A CB -0.452 18.344 19.000 -0.340 0.000 0.790 338 A HN 0.356 nan 8.150 nan 0.000 0.478 339 A N -0.433 122.187 122.820 -0.333 0.000 2.121 339 A HA 0.187 4.508 4.320 0.001 0.000 0.218 339 A C 2.178 179.661 177.584 -0.169 0.000 1.154 339 A CA 1.449 53.321 52.037 -0.275 0.000 0.679 339 A CB -0.848 18.030 19.000 -0.204 0.000 0.795 339 A HN 0.611 nan 8.150 nan 0.000 0.458 340 G N 0.061 108.779 108.800 -0.137 0.000 2.404 340 G HA2 -0.068 3.893 3.960 0.001 0.000 0.215 340 G HA3 -0.068 3.893 3.960 0.001 0.000 0.215 340 G C 1.252 176.104 174.900 -0.080 0.000 1.174 340 G CA 1.347 46.394 45.100 -0.090 0.000 0.780 340 G HN 1.006 nan 8.290 nan 0.000 0.537 341 S N -0.598 115.048 115.700 -0.090 0.000 2.457 341 S HA 0.413 4.884 4.470 0.001 0.000 0.237 341 S C -0.811 173.738 174.600 -0.085 0.000 1.213 341 S CA -0.582 57.577 58.200 -0.068 0.000 1.218 341 S CB 0.629 63.805 63.200 -0.040 0.000 0.922 341 S HN 0.166 nan 8.310 nan 0.000 0.488 342 D N 1.363 121.689 120.400 -0.124 0.000 2.591 342 D HA 0.170 4.811 4.640 0.001 0.000 0.222 342 D C 0.961 177.183 176.300 -0.129 0.000 1.360 342 D CA -0.059 53.855 54.000 -0.143 0.000 0.967 342 D CB 2.013 42.656 40.800 -0.263 0.000 1.456 342 D HN 0.228 nan 8.370 nan 0.000 0.588 343 S N 3.454 119.116 115.700 -0.064 0.000 2.383 343 S HA -0.242 4.229 4.470 0.001 0.000 0.229 343 S C 1.561 176.158 174.600 -0.007 0.000 1.030 343 S CA 1.260 59.443 58.200 -0.029 0.000 1.002 343 S CB -0.095 63.104 63.200 -0.002 0.000 0.829 343 S HN 0.504 nan 8.310 nan 0.000 0.467 344 N N 2.416 121.121 118.700 0.008 0.000 2.106 344 N HA 0.082 4.823 4.740 0.001 0.000 0.188 344 N C 1.851 177.405 175.510 0.073 0.000 1.029 344 N CA 1.601 54.724 53.050 0.121 0.000 0.848 344 N CB -0.836 37.765 38.487 0.189 0.000 1.007 344 N HN 0.489 nan 8.380 nan 0.000 0.423 345 A N 0.486 123.133 122.820 -0.288 0.000 1.933 345 A HA -0.119 4.201 4.320 0.001 0.000 0.218 345 A C 2.266 179.728 177.584 -0.203 0.000 1.175 345 A CA 1.315 52.946 52.037 -0.677 0.000 0.628 345 A CB -0.599 17.616 19.000 -1.308 0.000 0.814 345 A HN 0.354 nan 8.150 nan 0.000 0.444 346 R N -0.688 119.724 120.500 -0.148 0.000 2.115 346 R HA -0.041 4.300 4.340 0.001 0.000 0.230 346 R C 2.308 178.597 176.300 -0.019 0.000 1.111 346 R CA 1.123 57.179 56.100 -0.074 0.000 0.976 346 R CB -0.301 29.959 30.300 -0.067 0.000 0.870 346 R HN 0.488 nan 8.270 nan 0.000 0.445 347 A N 0.417 123.258 122.820 0.035 0.000 1.898 347 A HA -0.186 4.135 4.320 0.001 0.000 0.216 347 A C 1.881 179.482 177.584 0.028 0.000 1.181 347 A CA 1.117 53.209 52.037 0.091 0.000 0.620 347 A CB -0.709 18.421 19.000 0.216 0.000 0.819 347 A HN 0.480 nan 8.150 nan 0.000 0.442 348 F N 1.012 120.852 119.950 -0.185 0.000 2.043 348 F HA -0.195 4.332 4.527 0.001 0.000 0.297 348 F C 1.822 177.486 175.800 -0.227 0.000 1.121 348 F CA 1.995 59.720 58.000 -0.459 0.000 1.199 348 F CB -0.511 38.306 39.000 -0.306 0.000 0.968 348 F HN 0.130 nan 8.300 nan 0.000 0.478 349 L N 0.129 121.203 121.223 -0.248 0.000 2.351 349 L HA -0.212 4.129 4.340 0.001 0.000 0.220 349 L C 2.510 179.235 176.870 -0.243 0.000 1.127 349 L CA 0.911 55.579 54.840 -0.287 0.000 0.786 349 L CB -1.168 40.843 42.059 -0.079 0.000 0.914 349 L HN 0.369 nan 8.230 nan 0.000 0.443 350 A N -1.085 121.625 122.820 -0.182 0.000 2.123 350 A HA 0.036 4.356 4.320 0.001 0.000 0.214 350 A C 1.217 178.736 177.584 -0.108 0.000 1.152 350 A CA 0.288 52.262 52.037 -0.105 0.000 0.728 350 A CB -0.349 18.627 19.000 -0.040 0.000 0.814 350 A HN 0.285 nan 8.150 nan 0.000 0.464 351 T N 1.564 116.008 114.554 -0.184 0.000 2.940 351 T HA 0.055 4.405 4.350 0.001 0.000 0.309 351 T C 0.776 175.413 174.700 -0.105 0.000 1.056 351 T CA -0.123 61.918 62.100 -0.098 0.000 1.137 351 T CB 0.387 69.201 68.868 -0.090 0.000 0.976 351 T HN 0.339 nan 8.240 nan 0.000 0.547 352 N N 1.215 119.896 118.700 -0.032 0.000 2.398 352 N HA 0.006 4.746 4.740 0.001 0.000 0.188 352 N C 0.509 175.988 175.510 -0.052 0.000 1.122 352 N CA 0.093 53.118 53.050 -0.042 0.000 0.866 352 N CB 0.349 38.827 38.487 -0.015 0.000 0.970 352 N HN 0.652 nan 8.380 nan 0.000 0.462 353 S N -0.979 114.686 115.700 -0.058 0.000 2.665 353 S HA 0.244 4.715 4.470 0.001 0.000 0.235 353 S C 0.855 175.371 174.600 -0.139 0.000 1.084 353 S CA -0.654 57.478 58.200 -0.112 0.000 1.151 353 S CB 0.404 63.509 63.200 -0.160 0.000 1.151 353 S HN -0.002 nan 8.310 nan 0.000 0.461 354 Q N 1.666 121.378 119.800 -0.145 0.000 2.030 354 Q HA -0.117 4.223 4.340 0.001 0.000 0.204 354 Q C 2.443 178.519 176.000 0.128 0.000 0.986 354 Q CA 1.855 57.553 55.803 -0.175 0.000 0.843 354 Q CB -0.593 27.902 28.738 -0.405 0.000 0.904 354 Q HN 0.805 nan 8.270 nan 0.000 0.420 355 A N 1.969 124.817 122.820 0.046 0.000 1.863 355 A HA -0.362 3.959 4.320 0.001 0.000 0.218 355 A C 2.102 179.727 177.584 0.067 0.000 1.233 355 A CA 2.294 54.375 52.037 0.073 0.000 0.655 355 A CB -0.785 18.228 19.000 0.021 0.000 0.839 355 A HN 0.261 nan 8.150 nan 0.000 0.454 356 K N -0.956 119.415 120.400 -0.049 0.000 2.127 356 K HA -0.240 4.080 4.320 0.001 0.000 0.208 356 K C 1.883 178.481 176.600 -0.004 0.000 1.047 356 K CA 2.284 58.514 56.287 -0.095 0.000 0.927 356 K CB -0.447 31.909 32.500 -0.239 0.000 0.716 356 K HN 0.734 nan 8.250 nan 0.000 0.450 357 H N -0.606 118.630 119.070 0.275 0.000 2.333 357 H HA -0.029 4.528 4.556 0.001 0.000 0.302 357 H C 2.198 177.800 175.328 0.457 0.000 1.075 357 H CA 1.618 57.955 56.048 0.482 0.000 1.348 357 H CB -0.565 29.602 29.762 0.676 0.000 1.393 357 H HN 0.037 nan 8.280 nan 0.000 0.509 358 V N 1.553 121.753 119.914 0.475 0.000 2.250 358 V HA -0.316 3.804 4.120 0.001 0.000 0.250 358 V C 2.630 178.867 176.094 0.240 0.000 1.060 358 V CA 2.303 64.784 62.300 0.302 0.000 1.030 358 V CB -0.566 31.417 31.823 0.266 0.000 0.643 358 V HN 0.316 nan 8.190 nan 0.000 0.445 359 K N 0.042 120.564 120.400 0.202 0.000 1.987 359 K HA -0.265 4.056 4.320 0.001 0.000 0.216 359 K C 1.991 178.702 176.600 0.185 0.000 1.051 359 K CA 2.299 58.675 56.287 0.148 0.000 0.942 359 K CB -0.445 32.114 32.500 0.099 0.000 0.722 359 K HN 0.484 nan 8.250 nan 0.000 0.444 360 D N 0.516 121.055 120.400 0.232 0.000 2.158 360 D HA -0.209 4.432 4.640 0.001 0.000 0.197 360 D C 2.075 178.659 176.300 0.472 0.000 0.995 360 D CA 1.212 55.386 54.000 0.289 0.000 0.846 360 D CB -0.673 40.236 40.800 0.181 0.000 0.941 360 D HN 0.364 nan 8.370 nan 0.000 0.456 361 C N 1.258 120.884 119.300 0.542 0.000 2.413 361 C HA -0.132 4.329 4.460 0.001 0.000 0.277 361 C C 2.971 178.060 174.990 0.165 0.000 1.228 361 C CA 1.627 60.816 59.018 0.285 0.000 1.731 361 C CB -1.061 26.747 27.740 0.113 0.000 2.042 361 C HN 0.367 nan 8.230 nan 0.000 0.468 362 A N -0.127 122.782 122.820 0.148 0.000 1.865 362 A HA -0.184 4.137 4.320 0.001 0.000 0.217 362 A C 2.290 179.912 177.584 0.063 0.000 1.191 362 A CA 2.938 55.029 52.037 0.091 0.000 0.623 362 A CB -1.591 17.456 19.000 0.078 0.000 0.826 362 A HN 0.660 nan 8.150 nan 0.000 0.444 363 T N -0.405 114.197 114.554 0.079 0.000 2.653 363 T HA -0.262 4.088 4.350 0.001 0.000 0.268 363 T C 1.915 176.646 174.700 0.051 0.000 1.035 363 T CA 2.102 64.217 62.100 0.026 0.000 1.154 363 T CB -0.326 68.600 68.868 0.097 0.000 0.862 363 T HN 0.299 nan 8.240 nan 0.000 0.441 364 M N 0.739 120.429 119.600 0.150 0.000 2.086 364 M HA -0.032 4.449 4.480 0.001 0.000 0.261 364 M C 2.332 178.547 176.300 -0.141 0.000 1.067 364 M CA 1.023 56.346 55.300 0.037 0.000 1.116 364 M CB -1.089 31.578 32.600 0.112 0.000 1.348 364 M HN 0.104 nan 8.290 nan 0.000 0.407 365 V N 1.168 121.097 119.914 0.026 0.000 2.233 365 V HA -0.349 3.772 4.120 0.001 0.000 0.247 365 V C 2.433 178.592 176.094 0.108 0.000 1.050 365 V CA 2.476 64.856 62.300 0.134 0.000 1.010 365 V CB -1.070 30.826 31.823 0.121 0.000 0.637 365 V HN 0.541 nan 8.190 nan 0.000 0.444 366 R N -0.694 119.812 120.500 0.010 0.000 2.117 366 R HA -0.239 4.102 4.340 0.001 0.000 0.243 366 R C 2.194 178.489 176.300 -0.009 0.000 1.143 366 R CA 2.071 58.159 56.100 -0.021 0.000 0.968 366 R CB -1.068 29.176 30.300 -0.092 0.000 0.863 366 R HN 0.526 nan 8.270 nan 0.000 0.444 367 H N 0.858 119.890 119.070 -0.064 0.000 2.257 367 H HA -0.199 4.358 4.556 0.002 0.000 0.292 367 H C 2.150 177.498 175.328 0.032 0.000 1.075 367 H CA 2.326 58.315 56.048 -0.097 0.000 1.212 367 H CB -0.924 28.655 29.762 -0.306 0.000 1.354 367 H HN 0.373 nan 8.280 nan 0.000 0.497 368 Y N 0.516 120.967 120.300 0.252 0.000 2.193 368 Y HA -0.242 4.309 4.550 0.002 0.000 0.285 368 Y C 3.032 179.067 175.900 0.226 0.000 1.166 368 Y CA 0.262 58.475 58.100 0.188 0.000 1.181 368 Y CB -0.240 38.306 38.460 0.143 0.000 0.976 368 Y HN 0.078 nan 8.280 nan 0.000 0.520 369 L N -0.361 121.074 121.223 0.354 0.000 1.973 369 L HA -0.218 4.123 4.340 0.001 0.000 0.208 369 L C 2.699 179.651 176.870 0.136 0.000 1.073 369 L CA 1.296 56.258 54.840 0.202 0.000 0.746 369 L CB -0.604 41.513 42.059 0.097 0.000 0.891 369 L HN 0.147 nan 8.230 nan 0.000 0.433 370 R N 0.245 120.803 120.500 0.097 0.000 2.103 370 R HA -0.232 4.109 4.340 0.001 0.000 0.242 370 R C 2.234 178.587 176.300 0.088 0.000 1.142 370 R CA 1.786 57.926 56.100 0.066 0.000 0.960 370 R CB -0.262 30.058 30.300 0.034 0.000 0.858 370 R HN 0.393 nan 8.270 nan 0.000 0.439 371 A N 0.730 123.628 122.820 0.130 0.000 1.873 371 A HA -0.213 4.108 4.320 0.001 0.000 0.215 371 A C 2.030 179.684 177.584 0.117 0.000 1.186 371 A CA 1.594 53.706 52.037 0.125 0.000 0.616 371 A CB -0.659 18.439 19.000 0.163 0.000 0.823 371 A HN 0.596 nan 8.150 nan 0.000 0.442 372 E N -0.795 119.496 120.200 0.153 0.000 2.070 372 E HA -0.201 4.150 4.350 0.001 0.000 0.197 372 E C 2.000 178.674 176.600 0.124 0.000 1.004 372 E CA 1.841 58.324 56.400 0.138 0.000 0.805 372 E CB -0.196 29.612 29.700 0.179 0.000 0.744 372 E HN 0.582 nan 8.360 nan 0.000 0.451 373 T N 0.894 115.522 114.554 0.124 0.000 2.545 373 T HA -0.205 4.146 4.350 0.001 0.000 0.261 373 T C 1.776 176.510 174.700 0.055 0.000 1.097 373 T CA 1.428 63.610 62.100 0.136 0.000 1.189 373 T CB -0.369 68.550 68.868 0.085 0.000 0.863 373 T HN 0.190 nan 8.240 nan 0.000 0.405 374 Q N 0.667 120.475 119.800 0.014 0.000 2.156 374 Q HA -0.224 4.117 4.340 0.001 0.000 0.211 374 Q C 2.534 178.535 176.000 0.002 0.000 0.995 374 Q CA 1.879 57.672 55.803 -0.016 0.000 0.877 374 Q CB -0.924 27.815 28.738 0.002 0.000 0.920 374 Q HN 0.584 nan 8.270 nan 0.000 0.416 375 A N 1.472 124.314 122.820 0.037 0.000 1.849 375 A HA -0.179 4.141 4.320 0.001 0.000 0.216 375 A C 1.184 178.792 177.584 0.039 0.000 1.225 375 A CA 0.828 52.889 52.037 0.041 0.000 0.653 375 A CB -1.000 18.034 19.000 0.056 0.000 0.844 375 A HN 0.317 nan 8.150 nan 0.000 0.453 376 L N -0.489 120.777 121.223 0.071 0.000 2.436 376 L HA -0.044 4.297 4.340 0.001 0.000 0.301 376 L C 1.105 178.010 176.870 0.059 0.000 1.342 376 L CA 1.309 56.199 54.840 0.085 0.000 0.821 376 L CB -1.194 40.962 42.059 0.162 0.000 1.034 376 L HN 0.717 nan 8.230 nan 0.000 0.621 377 S N -0.567 115.177 115.700 0.073 0.000 2.532 377 S HA 0.388 4.859 4.470 0.001 0.000 0.301 377 S C 0.771 175.417 174.600 0.077 0.000 1.083 377 S CA -0.782 57.447 58.200 0.048 0.000 1.025 377 S CB 1.842 65.072 63.200 0.050 0.000 1.056 377 S HN 0.480 nan 8.310 nan 0.000 0.494 378 M N 2.242 121.856 119.600 0.024 0.000 2.204 378 M HA -0.049 4.432 4.480 0.001 0.000 0.255 378 M C -1.444 174.905 176.300 0.081 0.000 1.073 378 M CA 1.765 57.079 55.300 0.023 0.000 1.084 378 M CB -2.140 30.430 32.600 -0.050 0.000 1.289 378 M HN 0.580 nan 8.290 nan 0.000 0.419 379 P HA -0.119 nan 4.420 nan 0.000 0.214 379 P C 1.274 178.753 177.300 0.298 0.000 1.163 379 P CA 2.532 65.781 63.100 0.248 0.000 0.883 379 P CB -0.411 31.464 31.700 0.292 0.000 0.788 380 A N -1.311 121.619 122.820 0.183 0.000 1.851 380 A HA -0.274 4.047 4.320 0.001 0.000 0.216 380 A C 2.310 179.954 177.584 0.101 0.000 1.195 380 A CA 1.885 53.996 52.037 0.124 0.000 0.622 380 A CB -2.025 17.030 19.000 0.092 0.000 0.831 380 A HN 0.141 nan 8.150 nan 0.000 0.444 381 Y N 0.452 120.751 120.300 -0.002 0.000 2.030 381 Y HA -0.282 4.269 4.550 0.002 0.000 0.274 381 Y C 2.213 178.064 175.900 -0.083 0.000 1.153 381 Y CA 2.094 60.162 58.100 -0.054 0.000 1.115 381 Y CB -0.479 37.931 38.460 -0.083 0.000 0.969 381 Y HN 0.290 nan 8.280 nan 0.000 0.488 382 I N 0.146 120.719 120.570 0.006 0.000 2.118 382 I HA -0.416 3.755 4.170 0.001 0.000 0.241 382 I C 2.584 178.674 176.117 -0.043 0.000 1.070 382 I CA 2.041 63.253 61.300 -0.145 0.000 1.327 382 I CB -0.546 37.319 38.000 -0.226 0.000 1.034 382 I HN 0.242 nan 8.210 nan 0.000 0.405 383 K N 0.852 121.358 120.400 0.176 0.000 2.059 383 K HA -0.256 4.064 4.320 0.001 0.000 0.212 383 K C 2.127 178.712 176.600 -0.024 0.000 1.050 383 K CA 1.875 58.239 56.287 0.129 0.000 0.927 383 K CB -0.185 32.363 32.500 0.080 0.000 0.714 383 K HN 0.368 nan 8.250 nan 0.000 0.447 384 A N 0.904 123.654 122.820 -0.117 0.000 1.969 384 A HA -0.111 4.210 4.320 0.001 0.000 0.218 384 A C 1.878 179.306 177.584 -0.260 0.000 1.169 384 A CA 1.101 53.029 52.037 -0.182 0.000 0.635 384 A CB -0.308 18.558 19.000 -0.225 0.000 0.810 384 A HN 0.189 nan 8.150 nan 0.000 0.445 385 R N -0.503 119.749 120.500 -0.414 0.000 2.235 385 R HA -0.037 4.304 4.340 0.001 0.000 0.213 385 R C 1.933 178.051 176.300 -0.304 0.000 1.059 385 R CA 1.118 56.884 56.100 -0.556 0.000 0.997 385 R CB -1.323 28.402 30.300 -0.959 0.000 0.884 385 R HN 0.662 nan 8.270 nan 0.000 0.462 386 C N 0.369 119.666 119.300 -0.005 0.000 2.500 386 C HA 0.059 4.520 4.460 0.001 0.000 0.279 386 C C 2.418 177.506 174.990 0.162 0.000 1.288 386 C CA 0.091 59.282 59.018 0.290 0.000 1.710 386 C CB -0.421 27.512 27.740 0.323 0.000 2.052 386 C HN 0.434 nan 8.230 nan 0.000 0.488 387 K N 0.778 121.209 120.400 0.052 0.000 2.173 387 K HA -0.151 4.170 4.320 0.001 0.000 0.207 387 K C 1.740 178.357 176.600 0.028 0.000 1.046 387 K CA 1.104 57.407 56.287 0.026 0.000 0.929 387 K CB -0.235 32.253 32.500 -0.021 0.000 0.720 387 K HN 0.381 nan 8.250 nan 0.000 0.453 388 L N 0.407 121.631 121.223 0.002 0.000 2.291 388 L HA 0.012 4.353 4.340 0.001 0.000 0.214 388 L C 0.938 177.862 176.870 0.089 0.000 1.120 388 L CA 0.591 55.432 54.840 0.002 0.000 0.799 388 L CB -1.048 40.965 42.059 -0.076 0.000 0.925 388 L HN 0.009 nan 8.230 nan 0.000 0.446 389 A N 0.963 123.890 122.820 0.178 0.000 2.410 389 A HA 0.363 4.684 4.320 0.001 0.000 0.292 389 A C 0.672 178.366 177.584 0.184 0.000 1.232 389 A CA -0.095 52.104 52.037 0.269 0.000 0.893 389 A CB -0.390 18.878 19.000 0.446 0.000 1.131 389 A HN 0.395 nan 8.150 nan 0.000 0.530 390 T N 0.336 114.980 114.554 0.151 0.000 2.945 390 T HA 0.845 5.196 4.350 0.001 0.000 0.286 390 T C 0.372 175.135 174.700 0.105 0.000 1.025 390 T CA 0.041 62.206 62.100 0.109 0.000 1.039 390 T CB 1.581 70.499 68.868 0.083 0.000 1.068 390 T HN 2.455 nan 8.240 nan 0.000 0.497 391 G N 0.541 109.390 108.800 0.082 0.000 2.525 391 G HA2 0.099 4.060 3.960 0.001 0.000 0.685 391 G HA3 0.099 4.060 3.960 0.001 0.000 0.685 391 G C -1.152 173.789 174.900 0.068 0.000 1.290 391 G CA -0.503 44.638 45.100 0.068 0.000 0.915 391 G HN 1.039 nan 8.290 nan 0.000 0.548 392 E N -0.409 119.822 120.200 0.052 0.000 2.187 392 E HA 0.674 5.025 4.350 0.001 0.000 0.268 392 E C 0.434 177.057 176.600 0.039 0.000 0.896 392 E CA -0.066 56.364 56.400 0.049 0.000 0.766 392 E CB 1.342 31.063 29.700 0.036 0.000 1.142 392 E HN 1.411 nan 8.360 nan 0.000 0.408 393 G N 1.315 110.145 108.800 0.049 0.000 2.682 393 G HA2 0.524 4.485 3.960 0.001 0.000 0.303 393 G HA3 0.524 4.485 3.960 0.001 0.000 0.303 393 G C -1.457 173.474 174.900 0.052 0.000 1.341 393 G CA -0.360 44.757 45.100 0.028 0.000 0.784 393 G HN 0.443 nan 8.290 nan 0.000 0.497 394 S N -1.138 114.581 115.700 0.030 0.000 2.535 394 S HA 0.407 4.878 4.470 0.001 0.000 0.272 394 S C 0.328 174.957 174.600 0.048 0.000 1.149 394 S CA 0.006 58.253 58.200 0.078 0.000 0.888 394 S CB 0.696 63.894 63.200 -0.004 0.000 1.110 394 S HN 1.357 nan 8.310 nan 0.000 0.463 395 W N 4.655 125.972 121.300 0.028 0.000 2.424 395 W HA -0.041 4.620 4.660 0.001 0.000 0.264 395 W C 0.761 177.313 176.519 0.055 0.000 1.229 395 W CA 0.904 58.289 57.345 0.066 0.000 1.208 395 W CB -0.946 28.571 29.460 0.095 0.000 1.127 395 W HN 0.732 nan 8.180 nan 0.000 0.588 396 K N 1.107 120.976 120.400 -0.886 0.000 2.057 396 K HA -0.132 4.189 4.320 0.001 0.000 0.207 396 K C 2.407 178.807 176.600 -0.334 0.000 1.049 396 K CA 2.103 57.895 56.287 -0.825 0.000 0.931 396 K CB -0.420 31.676 32.500 -0.673 0.000 0.714 396 K HN -0.056 nan 8.250 nan 0.000 0.440 397 S N 1.173 116.741 115.700 -0.221 0.000 2.387 397 S HA -0.151 4.320 4.470 0.001 0.000 0.230 397 S C 1.902 176.454 174.600 -0.081 0.000 1.035 397 S CA 1.208 59.333 58.200 -0.125 0.000 1.014 397 S CB -0.219 62.897 63.200 -0.140 0.000 0.836 397 S HN 0.224 nan 8.310 nan 0.000 0.466 398 I N 0.396 120.889 120.570 -0.129 0.000 2.333 398 I HA -0.107 4.064 4.170 0.001 0.000 0.246 398 I C 2.220 178.429 176.117 0.153 0.000 1.106 398 I CA 0.534 61.775 61.300 -0.097 0.000 1.411 398 I CB -0.220 37.594 38.000 -0.311 0.000 1.082 398 I HN 0.245 nan 8.210 nan 0.000 0.420 399 L N 0.511 121.802 121.223 0.113 0.000 1.989 399 L HA -0.210 4.131 4.340 0.001 0.000 0.211 399 L C 2.433 179.366 176.870 0.105 0.000 1.071 399 L CA 2.185 57.108 54.840 0.138 0.000 0.749 399 L CB -1.042 40.984 42.059 -0.056 0.000 0.890 399 L HN 0.142 nan 8.230 nan 0.000 0.431 400 T N -0.102 114.475 114.554 0.038 0.000 2.592 400 T HA -0.306 4.044 4.350 0.001 0.000 0.267 400 T C 1.587 176.384 174.700 0.162 0.000 1.060 400 T CA 2.309 64.468 62.100 0.098 0.000 1.167 400 T CB -0.742 68.193 68.868 0.111 0.000 0.863 400 T HN 0.445 nan 8.240 nan 0.000 0.431 401 F N 1.094 121.023 119.950 -0.036 0.000 2.043 401 F HA -0.155 4.372 4.527 0.001 0.000 0.297 401 F C 1.931 177.470 175.800 -0.435 0.000 1.121 401 F CA 1.323 59.041 58.000 -0.471 0.000 1.199 401 F CB -0.821 37.752 39.000 -0.712 0.000 0.968 401 F HN 0.115 nan 8.300 nan 0.000 0.478 402 F N 0.793 120.541 119.950 -0.337 0.000 2.154 402 F HA -0.259 4.269 4.527 0.001 0.000 0.301 402 F C 2.266 177.876 175.800 -0.317 0.000 1.087 402 F CA 1.970 59.723 58.000 -0.412 0.000 1.274 402 F CB -1.095 37.806 39.000 -0.165 0.000 1.009 402 F HN 0.039 nan 8.300 nan 0.000 0.485 403 N N -0.947 117.758 118.700 0.008 0.000 2.058 403 N HA -0.247 4.494 4.740 0.001 0.000 0.191 403 N C 1.759 177.213 175.510 -0.095 0.000 1.037 403 N CA 1.324 54.369 53.050 -0.009 0.000 0.848 403 N CB -0.855 37.654 38.487 0.036 0.000 1.021 403 N HN 0.348 nan 8.380 nan 0.000 0.422 404 Y N 1.190 121.344 120.300 -0.243 0.000 2.241 404 Y HA -0.185 4.366 4.550 0.001 0.000 0.286 404 Y C 1.493 177.145 175.900 -0.413 0.000 1.166 404 Y CA 1.427 59.370 58.100 -0.262 0.000 1.203 404 Y CB 0.058 38.393 38.460 -0.208 0.000 0.977 404 Y HN 0.116 nan 8.280 nan 0.000 0.529 405 Q N 0.590 120.067 119.800 -0.539 0.000 2.365 405 Q HA 0.002 4.342 4.340 0.001 0.000 0.203 405 Q C -0.125 175.640 176.000 -0.392 0.000 0.929 405 Q CA 0.443 55.850 55.803 -0.659 0.000 0.948 405 Q CB -0.150 27.846 28.738 -1.237 0.000 1.043 405 Q HN 0.591 nan 8.270 nan 0.000 0.505 406 N N 0.355 118.889 118.700 -0.275 0.000 2.783 406 N HA -0.178 4.562 4.740 0.001 0.000 0.247 406 N C -0.869 174.611 175.510 -0.051 0.000 1.089 406 N CA 0.685 53.649 53.050 -0.145 0.000 0.690 406 N CB -1.501 36.900 38.487 -0.142 0.000 0.991 406 N HN 0.315 nan 8.380 nan 0.000 0.552 407 I N 0.386 120.956 120.570 -0.001 0.000 2.533 407 I HA 0.182 4.353 4.170 0.001 0.000 0.290 407 I C 0.324 176.526 176.117 0.141 0.000 1.056 407 I CA -0.707 60.671 61.300 0.131 0.000 1.057 407 I CB 1.946 40.128 38.000 0.304 0.000 1.240 407 I HN -0.105 nan 8.210 nan 0.000 0.423 408 E N 4.728 125.002 120.200 0.124 0.000 2.265 408 E HA 0.013 4.364 4.350 0.001 0.000 0.272 408 E C 0.784 177.451 176.600 0.111 0.000 1.067 408 E CA -0.313 56.149 56.400 0.104 0.000 0.900 408 E CB 1.300 31.050 29.700 0.083 0.000 1.017 408 E HN 0.452 nan 8.360 nan 0.000 0.431 409 L N 5.377 126.661 121.223 0.103 0.000 2.064 409 L HA -0.273 4.068 4.340 0.001 0.000 0.216 409 L C 1.883 178.811 176.870 0.098 0.000 1.077 409 L CA 1.740 56.629 54.840 0.081 0.000 0.766 409 L CB -0.407 41.763 42.059 0.185 0.000 0.890 409 L HN 0.788 nan 8.230 nan 0.000 0.435 410 I N -1.403 119.221 120.570 0.091 0.000 2.194 410 I HA -0.408 3.763 4.170 0.001 0.000 0.246 410 I C 2.117 178.281 176.117 0.080 0.000 1.093 410 I CA 2.083 63.421 61.300 0.063 0.000 1.355 410 I CB -0.296 37.735 38.000 0.051 0.000 1.046 410 I HN 0.390 nan 8.210 nan 0.000 0.413 411 T N 1.190 115.819 114.554 0.125 0.000 2.699 411 T HA -0.264 4.087 4.350 0.001 0.000 0.268 411 T C 1.551 176.427 174.700 0.294 0.000 1.036 411 T CA 2.035 64.249 62.100 0.189 0.000 1.147 411 T CB -0.596 68.414 68.868 0.238 0.000 0.862 411 T HN 0.514 nan 8.240 nan 0.000 0.446 412 F N 1.723 121.701 119.950 0.047 0.000 2.146 412 F HA 0.064 4.591 4.527 0.001 0.000 0.298 412 F C 1.938 177.724 175.800 -0.023 0.000 1.096 412 F CA 0.456 58.375 58.000 -0.136 0.000 1.275 412 F CB -0.669 37.860 39.000 -0.784 0.000 1.008 412 F HN 0.095 nan 8.300 nan 0.000 0.480 413 I N 0.668 121.106 120.570 -0.219 0.000 2.208 413 I HA -0.358 3.813 4.170 0.001 0.000 0.245 413 I C 2.078 178.109 176.117 -0.143 0.000 1.097 413 I CA 1.452 62.595 61.300 -0.261 0.000 1.363 413 I CB -0.677 37.256 38.000 -0.111 0.000 1.051 413 I HN 0.196 nan 8.210 nan 0.000 0.413 414 N N 0.910 119.589 118.700 -0.035 0.000 2.309 414 N HA -0.095 4.646 4.740 0.001 0.000 0.182 414 N C 1.811 177.345 175.510 0.041 0.000 1.018 414 N CA 1.475 54.530 53.050 0.008 0.000 0.876 414 N CB -0.112 38.395 38.487 0.033 0.000 0.972 414 N HN 0.372 nan 8.380 nan 0.000 0.434 415 A N 0.761 123.629 122.820 0.081 0.000 1.903 415 A HA 0.001 4.322 4.320 0.001 0.000 0.213 415 A C 2.126 179.780 177.584 0.117 0.000 1.185 415 A CA 0.502 52.630 52.037 0.151 0.000 0.628 415 A CB -0.504 18.699 19.000 0.338 0.000 0.830 415 A HN 0.184 nan 8.150 nan 0.000 0.446 416 L N 0.286 121.476 121.223 -0.056 0.000 2.131 416 L HA -0.102 4.238 4.340 0.001 0.000 0.210 416 L C 2.100 179.054 176.870 0.140 0.000 1.092 416 L CA 2.378 57.187 54.840 -0.052 0.000 0.759 416 L CB -0.745 41.029 42.059 -0.474 0.000 0.903 416 L HN 0.474 nan 8.230 nan 0.000 0.435 417 K N -0.660 119.771 120.400 0.052 0.000 1.969 417 K HA -0.211 4.110 4.320 0.001 0.000 0.216 417 K C 2.005 178.669 176.600 0.106 0.000 1.048 417 K CA 2.157 58.480 56.287 0.061 0.000 0.948 417 K CB -0.308 32.198 32.500 0.011 0.000 0.726 417 K HN 0.292 nan 8.250 nan 0.000 0.442 418 L N 0.008 121.296 121.223 0.108 0.000 2.261 418 L HA -0.153 4.188 4.340 0.001 0.000 0.216 418 L C 2.095 179.069 176.870 0.173 0.000 1.114 418 L CA 1.387 56.292 54.840 0.108 0.000 0.777 418 L CB -0.699 41.416 42.059 0.094 0.000 0.910 418 L HN 0.445 nan 8.230 nan 0.000 0.440 419 W N 0.273 121.592 121.300 0.031 0.000 2.380 419 W HA -0.151 4.509 4.660 0.001 0.000 0.317 419 W C 2.252 178.790 176.519 0.032 0.000 1.196 419 W CA 1.352 58.727 57.345 0.051 0.000 1.307 419 W CB -0.285 29.229 29.460 0.091 0.000 1.157 419 W HN -0.003 nan 8.180 nan 0.000 0.483 420 L N 0.928 122.275 121.223 0.206 0.000 2.131 420 L HA -0.239 4.101 4.340 0.001 0.000 0.210 420 L C 2.496 179.303 176.870 -0.106 0.000 1.092 420 L CA 1.182 56.002 54.840 -0.033 0.000 0.759 420 L CB -0.804 41.330 42.059 0.124 0.000 0.903 420 L HN -0.101 nan 8.230 nan 0.000 0.435 421 K N 0.262 120.639 120.400 -0.038 0.000 2.211 421 K HA -0.006 4.314 4.320 0.001 0.000 0.203 421 K C 1.321 177.867 176.600 -0.090 0.000 1.050 421 K CA 0.949 57.204 56.287 -0.053 0.000 0.945 421 K CB -0.379 32.111 32.500 -0.017 0.000 0.732 421 K HN 0.404 nan 8.250 nan 0.000 0.451 422 G N 2.132 110.860 108.800 -0.119 0.000 2.225 422 G HA2 -0.246 3.715 3.960 0.001 0.000 0.264 422 G HA3 -0.246 3.715 3.960 0.001 0.000 0.264 422 G C 0.041 174.891 174.900 -0.083 0.000 1.060 422 G CA -0.018 44.993 45.100 -0.148 0.000 0.833 422 G HN 0.258 nan 8.290 nan 0.000 0.498 423 I N 0.972 121.518 120.570 -0.040 0.000 2.416 423 I HA 0.175 4.346 4.170 0.001 0.000 0.288 423 I C -1.450 174.650 176.117 -0.029 0.000 1.051 423 I CA -2.062 59.219 61.300 -0.032 0.000 1.375 423 I CB 0.800 38.795 38.000 -0.009 0.000 1.407 423 I HN -0.079 nan 8.210 nan 0.000 0.516 424 P HA -0.163 nan 4.420 nan 0.000 0.264 424 P C 0.144 177.423 177.300 -0.035 0.000 1.156 424 P CA 0.691 63.742 63.100 -0.082 0.000 0.756 424 P CB 0.241 31.854 31.700 -0.145 0.000 0.764 425 K N 0.436 120.826 120.400 -0.016 0.000 3.595 425 K HA -0.266 4.054 4.320 0.001 0.000 0.284 425 K C 0.381 177.005 176.600 0.041 0.000 1.150 425 K CA 1.746 58.034 56.287 0.002 0.000 1.056 425 K CB -1.131 31.352 32.500 -0.029 0.000 1.354 425 K HN 0.486 nan 8.250 nan 0.000 0.448 426 K N 0.518 120.955 120.400 0.060 0.000 2.618 426 K HA 0.153 4.474 4.320 0.001 0.000 0.207 426 K C 0.655 177.373 176.600 0.197 0.000 1.058 426 K CA -0.107 56.250 56.287 0.116 0.000 1.086 426 K CB 0.271 32.827 32.500 0.094 0.000 0.827 426 K HN 0.206 nan 8.250 nan 0.000 0.481 427 N N 0.392 119.186 118.700 0.156 0.000 2.398 427 N HA -0.026 4.715 4.740 0.001 0.000 0.188 427 N C -0.849 174.849 175.510 0.314 0.000 1.122 427 N CA 0.158 53.296 53.050 0.146 0.000 0.866 427 N CB 0.414 38.925 38.487 0.040 0.000 0.970 427 N HN 0.130 nan 8.380 nan 0.000 0.462 428 C N 1.290 120.802 119.300 0.352 0.000 2.431 428 C HA 0.552 5.013 4.460 0.001 0.000 0.321 428 C C -0.772 174.395 174.990 0.294 0.000 1.202 428 C CA -0.815 58.422 59.018 0.366 0.000 1.398 428 C CB 0.211 28.093 27.740 0.236 0.000 2.047 428 C HN 0.161 nan 8.230 nan 0.000 0.465 429 L N 5.599 126.985 121.223 0.272 0.000 2.313 429 L HA 0.741 5.081 4.340 0.001 0.000 0.283 429 L C 0.273 177.226 176.870 0.139 0.000 1.013 429 L CA -0.212 54.698 54.840 0.117 0.000 0.816 429 L CB 1.528 43.568 42.059 -0.032 0.000 1.236 429 L HN 0.824 nan 8.230 nan 0.000 0.419 430 A N 3.437 126.278 122.820 0.034 0.000 2.331 430 A HA 0.787 5.108 4.320 0.001 0.000 0.320 430 A C -1.209 176.296 177.584 -0.133 0.000 1.138 430 A CA -0.317 51.778 52.037 0.096 0.000 0.790 430 A CB 0.668 19.775 19.000 0.179 0.000 1.206 430 A HN 0.548 nan 8.150 nan 0.000 0.470 431 F N 2.803 122.750 119.950 -0.006 0.000 2.325 431 F HA 0.455 4.983 4.527 0.001 0.000 0.369 431 F C 0.021 175.718 175.800 -0.172 0.000 1.095 431 F CA -0.157 57.726 58.000 -0.196 0.000 1.082 431 F CB 1.189 39.922 39.000 -0.445 0.000 1.289 431 F HN 0.355 nan 8.300 nan 0.000 0.462 432 I N 2.724 123.279 120.570 -0.025 0.000 2.392 432 I HA 0.836 5.007 4.170 0.001 0.000 0.295 432 I C 0.423 176.563 176.117 0.038 0.000 0.985 432 I CA -0.469 60.841 61.300 0.016 0.000 1.221 432 I CB 1.613 39.614 38.000 0.002 0.000 1.366 432 I HN 0.670 nan 8.210 nan 0.000 0.467 433 G N 5.543 114.378 108.800 0.057 0.000 2.356 433 G HA2 0.414 4.375 3.960 0.001 0.000 0.294 433 G HA3 0.414 4.375 3.960 0.001 0.000 0.294 433 G C -3.360 171.588 174.900 0.081 0.000 1.423 433 G CA -0.804 44.354 45.100 0.096 0.000 0.806 433 G HN 0.231 nan 8.290 nan 0.000 0.527 434 P HA 0.280 nan 4.420 nan 0.000 0.272 434 P C -2.257 175.089 177.300 0.076 0.000 1.230 434 P CA -0.973 62.168 63.100 0.068 0.000 0.788 434 P CB 0.315 32.053 31.700 0.062 0.000 0.949 435 P HA -0.131 nan 4.420 nan 0.000 0.265 435 P C -0.218 177.126 177.300 0.073 0.000 1.187 435 P CA 0.645 63.782 63.100 0.062 0.000 0.766 435 P CB 0.117 31.847 31.700 0.049 0.000 0.820 436 N N -0.168 118.578 118.700 0.077 0.000 2.815 436 N HA -0.101 4.640 4.740 0.001 0.000 0.248 436 N C 0.340 175.927 175.510 0.129 0.000 1.110 436 N CA 1.395 54.498 53.050 0.088 0.000 0.699 436 N CB -1.979 36.553 38.487 0.075 0.000 1.040 436 N HN 0.672 nan 8.380 nan 0.000 0.555 437 T N -3.893 110.758 114.554 0.163 0.000 3.174 437 T HA 0.479 4.830 4.350 0.001 0.000 0.269 437 T C 1.232 176.154 174.700 0.371 0.000 1.017 437 T CA 0.756 63.001 62.100 0.241 0.000 0.899 437 T CB 0.747 69.772 68.868 0.262 0.000 1.077 437 T HN 0.655 nan 8.240 nan 0.000 0.552 438 G N 1.828 110.788 108.800 0.267 0.000 2.159 438 G HA2 -0.325 3.636 3.960 0.001 0.000 0.256 438 G HA3 -0.325 3.636 3.960 0.001 0.000 0.256 438 G C 0.826 175.832 174.900 0.176 0.000 0.977 438 G CA 0.546 45.786 45.100 0.234 0.000 0.652 438 G HN 0.569 nan 8.290 nan 0.000 0.531 439 K N 0.586 121.052 120.400 0.109 0.000 1.969 439 K HA -0.045 4.276 4.320 0.001 0.000 0.216 439 K C 2.711 179.203 176.600 -0.179 0.000 1.048 439 K CA 1.872 58.077 56.287 -0.138 0.000 0.948 439 K CB -0.428 32.004 32.500 -0.113 0.000 0.726 439 K HN 0.309 nan 8.250 nan 0.000 0.442 440 S N 1.097 116.742 115.700 -0.092 0.000 2.419 440 S HA -0.176 4.295 4.470 0.001 0.000 0.235 440 S C 1.734 176.275 174.600 -0.099 0.000 1.019 440 S CA 1.146 59.297 58.200 -0.082 0.000 0.982 440 S CB -0.204 62.977 63.200 -0.032 0.000 0.789 440 S HN 0.279 nan 8.310 nan 0.000 0.490 441 M N 1.700 121.235 119.600 -0.109 0.000 2.115 441 M HA -0.105 4.376 4.480 0.001 0.000 0.258 441 M C 2.056 178.238 176.300 -0.197 0.000 1.071 441 M CA 1.765 56.977 55.300 -0.147 0.000 1.100 441 M CB -1.083 31.404 32.600 -0.188 0.000 1.292 441 M HN 0.380 nan 8.290 nan 0.000 0.415 442 L N 0.584 121.630 121.223 -0.295 0.000 1.948 442 L HA -0.205 4.136 4.340 0.001 0.000 0.212 442 L C 2.646 179.406 176.870 -0.184 0.000 1.074 442 L CA 2.208 56.872 54.840 -0.294 0.000 0.753 442 L CB -1.283 40.536 42.059 -0.399 0.000 0.888 442 L HN 0.535 nan 8.230 nan 0.000 0.432 443 C N 0.244 119.326 119.300 -0.364 0.000 2.336 443 C HA -0.285 4.176 4.460 0.001 0.000 0.272 443 C C 2.688 177.629 174.990 -0.082 0.000 1.160 443 C CA 1.542 60.388 59.018 -0.288 0.000 1.783 443 C CB -1.671 25.890 27.740 -0.299 0.000 2.050 443 C HN 0.669 nan 8.230 nan 0.000 0.443 444 N N 0.505 119.178 118.700 -0.045 0.000 2.069 444 N HA -0.150 4.591 4.740 0.001 0.000 0.191 444 N C 2.029 177.601 175.510 0.103 0.000 1.031 444 N CA 2.058 55.129 53.050 0.035 0.000 0.852 444 N CB -0.404 38.096 38.487 0.022 0.000 1.018 444 N HN 0.726 nan 8.380 nan 0.000 0.423 445 S N 1.058 116.824 115.700 0.110 0.000 2.368 445 S HA -0.138 4.332 4.470 0.001 0.000 0.225 445 S C 2.088 176.874 174.600 0.311 0.000 1.030 445 S CA 0.836 59.185 58.200 0.248 0.000 0.999 445 S CB -0.512 62.845 63.200 0.261 0.000 0.844 445 S HN 0.270 nan 8.310 nan 0.000 0.459 446 L N 1.058 122.361 121.223 0.133 0.000 2.056 446 L HA 0.111 4.452 4.340 0.001 0.000 0.207 446 L C 2.299 179.131 176.870 -0.064 0.000 1.078 446 L CA 1.489 56.068 54.840 -0.434 0.000 0.749 446 L CB -0.683 41.048 42.059 -0.547 0.000 0.901 446 L HN 0.262 nan 8.230 nan 0.000 0.433 447 I N -0.223 120.383 120.570 0.059 0.000 2.163 447 I HA -0.329 3.842 4.170 0.001 0.000 0.243 447 I C 2.619 178.827 176.117 0.151 0.000 1.085 447 I CA 1.714 63.090 61.300 0.127 0.000 1.347 447 I CB -1.383 36.690 38.000 0.122 0.000 1.044 447 I HN 0.538 nan 8.210 nan 0.000 0.408 448 H N 0.270 119.402 119.070 0.103 0.000 2.290 448 H HA -0.279 4.277 4.556 0.001 0.000 0.298 448 H C 2.307 177.726 175.328 0.152 0.000 1.087 448 H CA 2.327 58.447 56.048 0.120 0.000 1.291 448 H CB -0.496 29.347 29.762 0.136 0.000 1.369 448 H HN 0.253 nan 8.280 nan 0.000 0.492 449 F N 1.578 121.649 119.950 0.200 0.000 2.091 449 F HA -0.191 4.337 4.527 0.001 0.000 0.299 449 F C 2.370 178.199 175.800 0.047 0.000 1.103 449 F CA 1.293 59.386 58.000 0.155 0.000 1.228 449 F CB -0.747 38.350 39.000 0.161 0.000 0.984 449 F HN 0.097 nan 8.300 nan 0.000 0.477 450 L N 0.382 121.596 121.223 -0.016 0.000 2.622 450 L HA 0.066 4.407 4.340 0.001 0.000 0.233 450 L C 1.608 178.460 176.870 -0.030 0.000 1.156 450 L CA 0.705 55.500 54.840 -0.076 0.000 0.866 450 L CB -1.465 40.685 42.059 0.152 0.000 0.980 450 L HN 0.508 nan 8.230 nan 0.000 0.448 451 G N 0.616 109.353 108.800 -0.105 0.000 2.305 451 G HA2 -0.235 3.726 3.960 0.001 0.000 0.287 451 G HA3 -0.235 3.726 3.960 0.001 0.000 0.287 451 G C 0.530 175.434 174.900 0.006 0.000 1.036 451 G CA 0.135 45.177 45.100 -0.096 0.000 0.887 451 G HN 0.525 nan 8.290 nan 0.000 0.505 452 G N -0.635 108.182 108.800 0.027 0.000 2.580 452 G HA2 0.736 4.697 3.960 0.001 0.000 0.278 452 G HA3 0.736 4.697 3.960 0.001 0.000 0.278 452 G C 0.439 175.359 174.900 0.033 0.000 1.212 452 G CA 0.596 45.720 45.100 0.041 0.000 0.939 452 G HN 1.614 nan 8.290 nan 0.000 0.513 453 S N -1.484 114.236 115.700 0.033 0.000 2.593 453 S HA 0.620 5.091 4.470 0.001 0.000 0.297 453 S C -0.600 174.037 174.600 0.063 0.000 1.112 453 S CA -0.721 57.501 58.200 0.037 0.000 1.043 453 S CB 1.915 65.126 63.200 0.018 0.000 1.054 453 S HN 0.524 nan 8.310 nan 0.000 0.516 454 V N 3.551 123.508 119.914 0.072 0.000 2.370 454 V HA 0.377 4.498 4.120 0.001 0.000 0.279 454 V C -0.083 176.080 176.094 0.115 0.000 1.029 454 V CA -0.700 61.657 62.300 0.095 0.000 0.870 454 V CB 0.754 32.630 31.823 0.089 0.000 0.984 454 V HN 0.823 nan 8.190 nan 0.000 0.451 455 L N 3.371 124.688 121.223 0.156 0.000 2.357 455 L HA 0.507 4.848 4.340 0.001 0.000 0.273 455 L C 0.443 177.487 176.870 0.290 0.000 1.080 455 L CA -0.078 54.904 54.840 0.237 0.000 0.803 455 L CB 1.484 43.699 42.059 0.260 0.000 1.174 455 L HN 0.538 nan 8.230 nan 0.000 0.443 456 S N 1.553 117.440 115.700 0.311 0.000 2.577 456 S HA 0.205 4.676 4.470 0.001 0.000 0.294 456 S C 0.480 175.160 174.600 0.134 0.000 1.161 456 S CA -0.550 57.771 58.200 0.202 0.000 1.143 456 S CB 0.273 63.541 63.200 0.113 0.000 0.991 456 S HN 0.516 nan 8.310 nan 0.000 0.475 457 F N 3.305 123.213 119.950 -0.071 0.000 2.481 457 F HA -0.142 4.386 4.527 0.001 0.000 0.297 457 F C 1.954 177.603 175.800 -0.253 0.000 1.095 457 F CA 0.901 58.657 58.000 -0.407 0.000 1.465 457 F CB -0.052 38.720 39.000 -0.380 0.000 1.098 457 F HN 0.677 nan 8.300 nan 0.000 0.585 458 A N -0.431 122.290 122.820 -0.166 0.000 2.168 458 A HA -0.086 4.235 4.320 0.001 0.000 0.215 458 A C 1.672 179.084 177.584 -0.286 0.000 1.152 458 A CA 1.226 53.160 52.037 -0.170 0.000 0.716 458 A CB -0.453 18.509 19.000 -0.063 0.000 0.794 458 A HN 0.425 nan 8.150 nan 0.000 0.465 459 N N 0.041 118.539 118.700 -0.337 0.000 2.203 459 N HA -0.019 4.722 4.740 0.001 0.000 0.207 459 N C 0.842 176.006 175.510 -0.577 0.000 1.130 459 N CA 0.285 53.144 53.050 -0.319 0.000 0.861 459 N CB -0.211 38.224 38.487 -0.087 0.000 1.005 459 N HN 0.810 nan 8.380 nan 0.000 0.507 460 H N 0.375 118.694 119.070 -1.252 0.000 2.570 460 H HA 0.128 4.685 4.556 0.001 0.000 0.280 460 H C 0.908 175.782 175.328 -0.757 0.000 1.038 460 H CA 0.423 55.404 56.048 -1.779 0.000 1.186 460 H CB 0.316 28.459 29.762 -2.699 0.000 1.339 460 H HN -0.074 nan 8.280 nan 0.000 0.615 461 K N 1.386 121.296 120.400 -0.817 0.000 2.001 461 K HA -0.054 4.267 4.320 0.001 0.000 0.208 461 K C 1.169 177.667 176.600 -0.170 0.000 1.048 461 K CA 1.054 57.051 56.287 -0.483 0.000 0.932 461 K CB -0.100 32.189 32.500 -0.352 0.000 0.715 461 K HN 0.444 nan 8.250 nan 0.000 0.437 462 S N 1.917 117.568 115.700 -0.082 0.000 2.480 462 S HA 0.130 4.601 4.470 0.001 0.000 0.286 462 S C 1.048 175.697 174.600 0.082 0.000 1.180 462 S CA -0.734 57.490 58.200 0.040 0.000 1.075 462 S CB 0.757 64.001 63.200 0.075 0.000 0.996 462 S HN 0.378 nan 8.310 nan 0.000 0.487 463 H N 2.273 121.339 119.070 -0.007 0.000 2.554 463 H HA -0.085 4.471 4.556 0.001 0.000 0.290 463 H C 0.329 175.604 175.328 -0.088 0.000 1.058 463 H CA 0.752 56.798 56.048 -0.003 0.000 1.224 463 H CB -0.683 28.951 29.762 -0.215 0.000 1.359 463 H HN 0.669 nan 8.280 nan 0.000 0.589 464 F N 1.412 121.172 119.950 -0.317 0.000 2.805 464 F HA -0.033 4.495 4.527 0.002 0.000 0.301 464 F C 1.937 177.725 175.800 -0.020 0.000 1.196 464 F CA -0.096 57.775 58.000 -0.216 0.000 1.439 464 F CB -0.423 38.425 39.000 -0.254 0.000 1.117 464 F HN 0.424 nan 8.300 nan 0.000 0.581 465 W N -0.539 120.760 121.300 -0.002 0.000 2.937 465 W HA 0.105 4.766 4.660 0.002 0.000 0.245 465 W C 0.345 176.874 176.519 0.017 0.000 1.306 465 W CA 0.417 57.760 57.345 -0.004 0.000 1.470 465 W CB -0.963 28.462 29.460 -0.058 0.000 1.132 465 W HN 0.129 nan 8.180 nan 0.000 0.675 466 L N 1.263 122.241 121.223 -0.409 0.000 2.616 466 L HA 0.253 4.593 4.340 0.001 0.000 0.229 466 L C 2.750 179.509 176.870 -0.184 0.000 1.110 466 L CA 0.500 55.056 54.840 -0.474 0.000 0.884 466 L CB -0.653 41.084 42.059 -0.537 0.000 1.115 466 L HN -0.114 nan 8.230 nan 0.000 0.481 467 A N 0.713 123.499 122.820 -0.057 0.000 1.971 467 A HA -0.297 4.024 4.320 0.001 0.000 0.222 467 A C 2.458 180.031 177.584 -0.020 0.000 1.182 467 A CA 2.567 54.612 52.037 0.014 0.000 0.649 467 A CB -0.672 18.380 19.000 0.087 0.000 0.818 467 A HN 0.474 nan 8.150 nan 0.000 0.458 468 S N 0.234 115.914 115.700 -0.033 0.000 2.400 468 S HA -0.135 4.336 4.470 0.001 0.000 0.232 468 S C 1.699 176.268 174.600 -0.050 0.000 1.025 468 S CA 1.440 59.620 58.200 -0.032 0.000 0.993 468 S CB -0.612 62.576 63.200 -0.020 0.000 0.808 468 S HN 0.537 nan 8.310 nan 0.000 0.478 469 L N 1.204 122.380 121.223 -0.078 0.000 2.129 469 L HA -0.162 4.179 4.340 0.001 0.000 0.212 469 L C 2.512 179.343 176.870 -0.065 0.000 1.087 469 L CA 1.142 55.934 54.840 -0.081 0.000 0.757 469 L CB -0.740 41.255 42.059 -0.106 0.000 0.896 469 L HN 0.389 nan 8.230 nan 0.000 0.434 470 A N -1.390 121.401 122.820 -0.049 0.000 2.261 470 A HA -0.071 4.250 4.320 0.001 0.000 0.208 470 A C 1.085 178.648 177.584 -0.035 0.000 1.223 470 A CA 1.219 53.235 52.037 -0.035 0.000 0.833 470 A CB -0.329 18.663 19.000 -0.014 0.000 0.830 470 A HN 0.383 nan 8.150 nan 0.000 0.483 471 D N -1.840 118.533 120.400 -0.045 0.000 3.118 471 D HA 0.092 4.733 4.640 0.001 0.000 0.222 471 D C 0.922 177.179 176.300 -0.071 0.000 1.470 471 D CA 1.271 55.245 54.000 -0.044 0.000 1.347 471 D CB -0.068 40.715 40.800 -0.027 0.000 1.221 471 D HN 0.311 nan 8.370 nan 0.000 0.326 472 T N -0.283 114.228 114.554 -0.072 0.000 2.903 472 T HA 0.140 4.491 4.350 0.001 0.000 0.314 472 T C 1.007 175.596 174.700 -0.185 0.000 1.078 472 T CA -0.267 61.771 62.100 -0.103 0.000 1.114 472 T CB 1.023 69.856 68.868 -0.059 0.000 0.987 472 T HN -0.115 nan 8.240 nan 0.000 0.548 473 R N 1.157 121.472 120.500 -0.308 0.000 2.236 473 R HA 0.372 4.712 4.340 0.001 0.000 0.208 473 R C 0.723 176.830 176.300 -0.321 0.000 1.036 473 R CA 0.553 56.392 56.100 -0.434 0.000 1.001 473 R CB -0.909 28.857 30.300 -0.889 0.000 0.896 473 R HN 0.873 nan 8.270 nan 0.000 0.464 474 A N 0.049 122.754 122.820 -0.191 0.000 2.513 474 A HA 0.739 5.060 4.320 0.001 0.000 0.296 474 A C -1.265 176.329 177.584 0.016 0.000 1.052 474 A CA -0.325 51.646 52.037 -0.111 0.000 0.714 474 A CB 1.580 20.554 19.000 -0.045 0.000 1.279 474 A HN 0.148 nan 8.150 nan 0.000 0.397 475 A N 1.824 124.683 122.820 0.064 0.000 2.386 475 A HA 0.921 5.242 4.320 0.001 0.000 0.308 475 A C -1.046 176.641 177.584 0.172 0.000 1.128 475 A CA -0.647 51.447 52.037 0.096 0.000 0.789 475 A CB 1.503 20.536 19.000 0.056 0.000 1.325 475 A HN 1.932 nan 8.150 nan 0.000 0.437 476 L N 1.482 122.796 121.223 0.151 0.000 2.470 476 L HA 0.627 4.968 4.340 0.001 0.000 0.268 476 L C -1.860 175.098 176.870 0.146 0.000 0.964 476 L CA -0.410 54.524 54.840 0.156 0.000 0.839 476 L CB 1.498 43.635 42.059 0.129 0.000 1.276 476 L HN 0.424 nan 8.230 nan 0.000 0.403 477 V N 4.284 124.283 119.914 0.141 0.000 2.333 477 V HA 0.251 4.372 4.120 0.001 0.000 0.274 477 V C -0.346 175.774 176.094 0.044 0.000 1.028 477 V CA -0.365 62.020 62.300 0.142 0.000 0.851 477 V CB 1.372 33.315 31.823 0.199 0.000 1.000 477 V HN 0.738 nan 8.190 nan 0.000 0.456 478 D N 4.371 124.805 120.400 0.056 0.000 2.280 478 D HA 0.240 4.881 4.640 0.001 0.000 0.243 478 D C 0.058 176.357 176.300 -0.001 0.000 1.129 478 D CA 0.270 54.282 54.000 0.022 0.000 0.848 478 D CB 0.425 41.246 40.800 0.035 0.000 1.107 478 D HN 0.614 nan 8.370 nan 0.000 0.471 479 D N 2.419 122.802 120.400 -0.028 0.000 3.241 479 D HA -0.148 4.493 4.640 0.001 0.000 0.248 479 D C -0.939 175.297 176.300 -0.107 0.000 1.093 479 D CA 0.426 54.404 54.000 -0.037 0.000 0.940 479 D CB -0.621 40.177 40.800 -0.003 0.000 0.980 479 D HN 0.480 nan 8.370 nan 0.000 0.421 480 A N 1.759 124.454 122.820 -0.209 0.000 2.409 480 A HA 0.529 4.850 4.320 0.001 0.000 0.262 480 A C 1.093 178.521 177.584 -0.261 0.000 1.113 480 A CA 0.608 52.372 52.037 -0.454 0.000 0.790 480 A CB 0.716 19.110 19.000 -1.011 0.000 1.046 480 A HN 0.410 nan 8.150 nan 0.000 0.496 481 T N -0.469 113.917 114.554 -0.280 0.000 2.893 481 T HA 0.370 4.721 4.350 0.001 0.000 0.279 481 T C 1.069 175.768 174.700 -0.002 0.000 0.991 481 T CA -0.262 61.783 62.100 -0.092 0.000 0.950 481 T CB 0.361 69.216 68.868 -0.021 0.000 1.223 481 T HN 0.587 nan 8.240 nan 0.000 0.585 482 H N 0.158 119.335 119.070 0.179 0.000 2.321 482 H HA -0.012 4.545 4.556 0.002 0.000 0.300 482 H C 2.596 178.038 175.328 0.191 0.000 1.087 482 H CA 2.012 58.230 56.048 0.283 0.000 1.319 482 H CB -0.822 29.101 29.762 0.268 0.000 1.379 482 H HN 0.791 nan 8.280 nan 0.000 0.501 483 A N 0.421 123.380 122.820 0.231 0.000 1.917 483 A HA -0.246 4.075 4.320 0.001 0.000 0.219 483 A C 2.897 180.458 177.584 -0.039 0.000 1.182 483 A CA 1.804 53.941 52.037 0.168 0.000 0.633 483 A CB -1.418 17.718 19.000 0.227 0.000 0.819 483 A HN 0.586 nan 8.150 nan 0.000 0.448 484 C N -1.802 117.181 119.300 -0.529 0.000 2.442 484 C HA -0.142 4.319 4.460 0.001 0.000 0.279 484 C C 2.439 177.311 174.990 -0.196 0.000 1.237 484 C CA 1.183 59.547 59.018 -1.090 0.000 1.722 484 C CB -1.722 25.190 27.740 -1.380 0.000 2.056 484 C HN 0.754 nan 8.230 nan 0.000 0.469 485 W N 0.603 121.834 121.300 -0.115 0.000 2.350 485 W HA -0.110 4.550 4.660 0.001 0.000 0.289 485 W C 2.826 179.320 176.519 -0.042 0.000 1.215 485 W CA 1.533 58.785 57.345 -0.155 0.000 1.236 485 W CB -0.440 28.635 29.460 -0.641 0.000 1.130 485 W HN 0.353 nan 8.180 nan 0.000 0.541 486 R N -0.429 120.243 120.500 0.287 0.000 2.073 486 R HA -0.259 4.082 4.340 0.001 0.000 0.234 486 R C 2.191 178.617 176.300 0.210 0.000 1.134 486 R CA 1.919 58.196 56.100 0.294 0.000 0.952 486 R CB -1.110 29.358 30.300 0.279 0.000 0.850 486 R HN 0.247 nan 8.270 nan 0.000 0.433 487 Y N 0.258 120.617 120.300 0.098 0.000 2.114 487 Y HA -0.287 4.263 4.550 0.001 0.000 0.282 487 Y C 1.713 177.657 175.900 0.073 0.000 1.165 487 Y CA 2.131 60.280 58.100 0.082 0.000 1.148 487 Y CB -0.383 38.190 38.460 0.188 0.000 0.972 487 Y HN 0.047 nan 8.280 nan 0.000 0.504 488 F N 0.464 120.581 119.950 0.280 0.000 2.051 488 F HA -0.268 4.260 4.527 0.001 0.000 0.296 488 F C 2.700 178.583 175.800 0.138 0.000 1.122 488 F CA 2.222 60.359 58.000 0.230 0.000 1.201 488 F CB -0.902 38.223 39.000 0.209 0.000 0.978 488 F HN 0.154 nan 8.300 nan 0.000 0.472 489 D N -0.543 120.055 120.400 0.330 0.000 2.158 489 D HA -0.167 4.474 4.640 0.001 0.000 0.197 489 D C 1.848 178.146 176.300 -0.002 0.000 0.995 489 D CA 1.914 56.026 54.000 0.187 0.000 0.846 489 D CB -0.045 40.886 40.800 0.218 0.000 0.941 489 D HN 0.272 nan 8.370 nan 0.000 0.456 490 T N -1.059 113.433 114.554 -0.102 0.000 2.735 490 T HA -0.039 4.312 4.350 0.001 0.000 0.256 490 T C 1.763 176.292 174.700 -0.285 0.000 1.042 490 T CA 0.986 62.899 62.100 -0.312 0.000 1.147 490 T CB -0.353 68.144 68.868 -0.618 0.000 0.865 490 T HN 0.305 nan 8.240 nan 0.000 0.421 491 Y N 0.014 120.180 120.300 -0.222 0.000 2.284 491 Y HA 0.231 4.782 4.550 0.002 0.000 0.293 491 Y C 1.582 177.409 175.900 -0.122 0.000 1.140 491 Y CA -0.322 57.636 58.100 -0.237 0.000 1.153 491 Y CB 0.018 38.199 38.460 -0.464 0.000 1.114 491 Y HN -0.016 nan 8.280 nan 0.000 0.521 492 L N 1.455 122.727 121.223 0.082 0.000 2.737 492 L HA -0.001 4.340 4.340 0.001 0.000 0.246 492 L C 1.703 178.686 176.870 0.190 0.000 1.153 492 L CA 0.691 55.599 54.840 0.115 0.000 0.920 492 L CB -1.290 40.821 42.059 0.087 0.000 1.090 492 L HN 0.179 nan 8.230 nan 0.000 0.430 493 R N -0.433 120.162 120.500 0.159 0.000 2.117 493 R HA -0.206 4.135 4.340 0.001 0.000 0.243 493 R C 1.799 178.258 176.300 0.265 0.000 1.143 493 R CA 1.302 57.535 56.100 0.222 0.000 0.968 493 R CB -0.240 30.078 30.300 0.032 0.000 0.863 493 R HN 0.506 nan 8.270 nan 0.000 0.444 494 N N 0.639 119.457 118.700 0.197 0.000 2.106 494 N HA -0.113 4.627 4.740 0.001 0.000 0.188 494 N C 1.758 177.367 175.510 0.164 0.000 1.029 494 N CA 1.407 54.581 53.050 0.207 0.000 0.848 494 N CB -0.252 38.333 38.487 0.164 0.000 1.007 494 N HN 0.196 nan 8.380 nan 0.000 0.423 495 A N 1.246 124.151 122.820 0.142 0.000 1.997 495 A HA -0.139 4.182 4.320 0.001 0.000 0.221 495 A C 2.311 179.980 177.584 0.142 0.000 1.172 495 A CA 1.177 53.286 52.037 0.120 0.000 0.645 495 A CB -0.657 18.421 19.000 0.130 0.000 0.813 495 A HN 0.284 nan 8.150 nan 0.000 0.454 496 L N -1.403 119.939 121.223 0.198 0.000 2.270 496 L HA -0.014 4.327 4.340 0.001 0.000 0.210 496 L C 1.366 178.310 176.870 0.123 0.000 1.104 496 L CA 0.806 55.762 54.840 0.193 0.000 0.804 496 L CB -0.202 42.018 42.059 0.269 0.000 0.937 496 L HN 0.270 nan 8.230 nan 0.000 0.450 497 D N -0.677 119.797 120.400 0.123 0.000 2.350 497 D HA 0.096 4.737 4.640 0.001 0.000 0.213 497 D C 1.620 177.812 176.300 -0.179 0.000 1.031 497 D CA 1.078 55.091 54.000 0.023 0.000 0.861 497 D CB 1.156 42.053 40.800 0.162 0.000 0.926 497 D HN 0.368 nan 8.370 nan 0.000 0.520 498 G N 0.375 109.105 108.800 -0.117 0.000 2.308 498 G HA2 -0.269 3.692 3.960 0.001 0.000 0.221 498 G HA3 -0.269 3.692 3.960 0.001 0.000 0.221 498 G C 0.127 174.932 174.900 -0.159 0.000 1.032 498 G CA -0.337 44.649 45.100 -0.189 0.000 0.623 498 G HN 0.218 nan 8.290 nan 0.000 0.506 499 Y N 3.827 124.148 120.300 0.036 0.000 2.683 499 Y HA 0.360 4.911 4.550 0.001 0.000 0.340 499 Y C -0.979 174.932 175.900 0.018 0.000 1.245 499 Y CA -0.970 57.147 58.100 0.027 0.000 1.485 499 Y CB -0.108 38.374 38.460 0.037 0.000 1.328 499 Y HN 0.155 nan 8.280 nan 0.000 0.603 500 P HA 0.076 nan 4.420 nan 0.000 0.268 500 P C -0.685 176.656 177.300 0.069 0.000 1.208 500 P CA 0.086 63.238 63.100 0.087 0.000 0.777 500 P CB 1.558 33.300 31.700 0.070 0.000 0.875 501 V N 0.908 120.843 119.914 0.034 0.000 3.007 501 V HA 0.500 4.620 4.120 0.001 0.000 0.311 501 V C -0.769 175.324 176.094 -0.003 0.000 1.120 501 V CA -0.742 61.567 62.300 0.016 0.000 0.980 501 V CB 2.301 34.131 31.823 0.011 0.000 1.033 501 V HN 0.681 nan 8.190 nan 0.000 0.429 502 S N 5.958 121.649 115.700 -0.015 0.000 2.422 502 S HA 0.649 5.120 4.470 0.001 0.000 0.308 502 S C -0.786 173.797 174.600 -0.028 0.000 1.097 502 S CA -0.666 57.522 58.200 -0.019 0.000 1.099 502 S CB 0.308 63.493 63.200 -0.025 0.000 0.976 502 S HN 0.562 nan 8.310 nan 0.000 0.471 503 I N 4.594 125.152 120.570 -0.019 0.000 2.339 503 I HA 0.366 4.537 4.170 0.001 0.000 0.290 503 I C 0.298 176.423 176.117 0.014 0.000 0.994 503 I CA -0.904 60.383 61.300 -0.022 0.000 1.191 503 I CB 1.328 39.311 38.000 -0.029 0.000 1.343 503 I HN 0.637 nan 8.210 nan 0.000 0.458 504 D N 6.149 126.562 120.400 0.022 0.000 2.304 504 D HA 0.311 4.952 4.640 0.001 0.000 0.250 504 D C -0.037 176.382 176.300 0.199 0.000 1.107 504 D CA -0.102 53.947 54.000 0.082 0.000 0.885 504 D CB 1.096 41.922 40.800 0.043 0.000 1.192 504 D HN 0.360 nan 8.370 nan 0.000 0.436 505 R N 1.516 122.185 120.500 0.281 0.000 2.828 505 R HA 0.413 4.753 4.340 0.001 0.000 0.264 505 R C -0.080 176.453 176.300 0.387 0.000 1.022 505 R CA -0.738 55.528 56.100 0.277 0.000 1.021 505 R CB 1.273 31.644 30.300 0.119 0.000 1.163 505 R HN 0.223 nan 8.270 nan 0.000 0.494 506 K N 1.481 121.842 120.400 -0.066 0.000 2.249 506 K HA 0.111 4.432 4.320 0.001 0.000 0.280 506 K C -0.647 175.905 176.600 -0.081 0.000 1.033 506 K CA -0.224 55.785 56.287 -0.463 0.000 0.946 506 K CB 0.627 32.568 32.500 -0.931 0.000 1.005 506 K HN 0.580 nan 8.250 nan 0.000 0.469 507 H N 0.415 119.458 119.070 -0.045 0.000 2.822 507 H HA -0.187 4.370 4.556 0.001 0.000 0.295 507 H C -1.102 174.234 175.328 0.013 0.000 1.151 507 H CA 0.906 56.948 56.048 -0.011 0.000 1.151 507 H CB -1.237 28.494 29.762 -0.052 0.000 1.343 507 H HN 0.500 nan 8.280 nan 0.000 0.382 508 K N -0.771 119.722 120.400 0.156 0.000 2.525 508 K HA 0.712 5.032 4.320 0.001 0.000 0.254 508 K C -0.148 176.515 176.600 0.106 0.000 0.934 508 K CA -0.245 56.104 56.287 0.102 0.000 0.802 508 K CB 2.484 35.030 32.500 0.075 0.000 1.295 508 K HN 0.188 nan 8.250 nan 0.000 0.433 509 A N 2.146 125.013 122.820 0.077 0.000 2.584 509 A HA 0.310 4.631 4.320 0.001 0.000 0.239 509 A C 0.676 178.302 177.584 0.070 0.000 1.043 509 A CA 0.564 52.641 52.037 0.068 0.000 0.756 509 A CB -0.236 18.791 19.000 0.045 0.000 0.963 509 A HN 0.854 nan 8.150 nan 0.000 0.511 510 A N 2.164 125.027 122.820 0.071 0.000 2.557 510 A HA 0.387 4.708 4.320 0.001 0.000 0.257 510 A C 0.306 177.914 177.584 0.040 0.000 1.148 510 A CA 0.854 52.927 52.037 0.060 0.000 0.850 510 A CB -0.102 18.919 19.000 0.036 0.000 1.089 510 A HN 1.643 nan 8.150 nan 0.000 0.525 511 V N 0.003 119.933 119.914 0.028 0.000 2.777 511 V HA 0.347 4.468 4.120 0.001 0.000 0.306 511 V C -0.301 175.797 176.094 0.006 0.000 1.112 511 V CA -0.464 61.847 62.300 0.018 0.000 0.917 511 V CB 1.635 33.469 31.823 0.018 0.000 1.018 511 V HN 1.005 nan 8.190 nan 0.000 0.426 512 Q N 3.343 123.147 119.800 0.006 0.000 2.279 512 Q HA 0.730 5.071 4.340 0.001 0.000 0.256 512 Q C -1.221 174.780 176.000 0.001 0.000 0.937 512 Q CA 0.059 55.864 55.803 0.003 0.000 0.933 512 Q CB 1.329 30.071 28.738 0.006 0.000 1.189 512 Q HN 0.678 nan 8.270 nan 0.000 0.417 513 I N 2.126 122.695 120.570 -0.002 0.000 3.334 513 I HA 0.365 4.535 4.170 0.001 0.000 0.316 513 I C -1.706 174.405 176.117 -0.010 0.000 1.251 513 I CA -0.711 60.583 61.300 -0.010 0.000 0.929 513 I CB 2.284 40.271 38.000 -0.021 0.000 1.317 513 I HN 0.582 nan 8.210 nan 0.000 0.479 514 K N 2.516 122.901 120.400 -0.024 0.000 2.367 514 K HA 0.748 5.069 4.320 0.001 0.000 0.263 514 K C -0.786 175.785 176.600 -0.048 0.000 1.000 514 K CA -0.615 55.655 56.287 -0.027 0.000 0.891 514 K CB 1.216 33.693 32.500 -0.038 0.000 1.117 514 K HN 0.732 nan 8.250 nan 0.000 0.443 515 A N 6.570 129.371 122.820 -0.032 0.000 2.583 515 A HA 0.079 4.400 4.320 0.001 0.000 0.249 515 A C -1.939 175.599 177.584 -0.077 0.000 1.035 515 A CA -0.609 51.405 52.037 -0.040 0.000 0.777 515 A CB -0.541 18.460 19.000 0.001 0.000 0.942 515 A HN 0.612 nan 8.150 nan 0.000 0.516 516 P HA 0.252 nan 4.420 nan 0.000 0.275 516 P C -2.728 174.446 177.300 -0.210 0.000 1.270 516 P CA -1.509 61.482 63.100 -0.181 0.000 0.791 516 P CB -0.561 31.029 31.700 -0.182 0.000 1.089 517 P HA 0.205 nan 4.420 nan 0.000 0.269 517 P C -0.527 176.713 177.300 -0.100 0.000 1.209 517 P CA 0.579 63.320 63.100 -0.599 0.000 0.776 517 P CB 0.310 30.967 31.700 -1.738 0.000 0.876 518 L N 3.145 124.541 121.223 0.287 0.000 2.346 518 L HA 0.484 4.825 4.340 0.001 0.000 0.276 518 L C -0.341 176.878 176.870 0.582 0.000 1.006 518 L CA -0.743 54.338 54.840 0.402 0.000 0.817 518 L CB 1.305 43.535 42.059 0.285 0.000 1.272 518 L HN 0.173 nan 8.230 nan 0.000 0.421 519 L N 3.963 125.440 121.223 0.423 0.000 2.313 519 L HA 0.654 4.995 4.340 0.001 0.000 0.283 519 L C -1.002 175.978 176.870 0.182 0.000 1.013 519 L CA -0.774 54.250 54.840 0.307 0.000 0.816 519 L CB 2.158 44.360 42.059 0.239 0.000 1.236 519 L HN 0.278 nan 8.230 nan 0.000 0.419 520 V N 1.120 121.135 119.914 0.168 0.000 2.577 520 V HA 0.443 4.564 4.120 0.001 0.000 0.303 520 V C -0.001 176.170 176.094 0.128 0.000 1.042 520 V CA -0.665 61.658 62.300 0.039 0.000 0.872 520 V CB 2.082 33.800 31.823 -0.176 0.000 0.998 520 V HN 0.839 nan 8.190 nan 0.000 0.423 521 T N 0.714 115.302 114.554 0.056 0.000 2.859 521 T HA 0.837 5.187 4.350 0.001 0.000 0.281 521 T C -0.306 174.428 174.700 0.057 0.000 1.005 521 T CA -0.666 61.477 62.100 0.073 0.000 1.025 521 T CB 1.804 70.679 68.868 0.010 0.000 0.977 521 T HN 0.815 nan 8.240 nan 0.000 0.458 522 S N 0.749 116.515 115.700 0.109 0.000 2.567 522 S HA 0.353 4.823 4.470 0.001 0.000 0.270 522 S C -0.012 174.651 174.600 0.104 0.000 1.152 522 S CA -0.891 57.391 58.200 0.137 0.000 0.835 522 S CB 1.058 64.483 63.200 0.375 0.000 1.115 522 S HN 0.824 nan 8.310 nan 0.000 0.459 523 N N 1.213 119.959 118.700 0.077 0.000 2.422 523 N HA 0.225 4.966 4.740 0.001 0.000 0.181 523 N C -0.035 175.493 175.510 0.030 0.000 1.080 523 N CA 0.372 53.450 53.050 0.047 0.000 0.893 523 N CB 0.215 38.723 38.487 0.035 0.000 0.973 523 N HN 0.476 nan 8.380 nan 0.000 0.456 524 I N 1.123 121.713 120.570 0.034 0.000 2.396 524 I HA 0.038 4.209 4.170 0.001 0.000 0.292 524 I C -0.152 175.909 176.117 -0.092 0.000 0.999 524 I CA -0.442 60.832 61.300 -0.044 0.000 1.310 524 I CB 1.104 39.022 38.000 -0.138 0.000 1.404 524 I HN -0.089 nan 8.210 nan 0.000 0.496 525 D N 6.327 126.673 120.400 -0.090 0.000 2.524 525 D HA 0.116 4.757 4.640 0.001 0.000 0.222 525 D C 1.161 177.357 176.300 -0.174 0.000 1.142 525 D CA -0.423 53.499 54.000 -0.130 0.000 0.973 525 D CB 0.936 41.694 40.800 -0.070 0.000 1.025 525 D HN 0.381 nan 8.370 nan 0.000 0.519 526 V N 1.854 121.515 119.914 -0.421 0.000 2.439 526 V HA -0.290 3.830 4.120 0.001 0.000 0.253 526 V C 2.052 178.145 176.094 -0.002 0.000 1.074 526 V CA 1.264 63.356 62.300 -0.346 0.000 1.076 526 V CB -0.685 30.541 31.823 -0.995 0.000 0.664 526 V HN 0.395 nan 8.190 nan 0.000 0.461 527 Q N 0.687 120.433 119.800 -0.090 0.000 2.181 527 Q HA -0.098 4.242 4.340 0.001 0.000 0.205 527 Q C 2.386 178.251 176.000 -0.226 0.000 0.980 527 Q CA 2.149 57.881 55.803 -0.118 0.000 0.862 527 Q CB -0.426 28.207 28.738 -0.174 0.000 0.905 527 Q HN 0.801 nan 8.270 nan 0.000 0.429 528 A N 0.351 123.115 122.820 -0.094 0.000 1.911 528 A HA -0.012 4.308 4.320 0.001 0.000 0.212 528 A C 0.938 178.521 177.584 -0.001 0.000 1.189 528 A CA 0.042 52.035 52.037 -0.074 0.000 0.639 528 A CB -0.014 18.955 19.000 -0.052 0.000 0.839 528 A HN 0.168 nan 8.150 nan 0.000 0.449 529 E N 0.963 121.199 120.200 0.060 0.000 2.415 529 E HA 0.100 4.451 4.350 0.001 0.000 0.262 529 E C -0.030 176.592 176.600 0.035 0.000 1.038 529 E CA 0.198 56.600 56.400 0.004 0.000 0.921 529 E CB 0.480 30.148 29.700 -0.055 0.000 0.950 529 E HN 0.326 nan 8.360 nan 0.000 0.438 530 D N 3.131 123.494 120.400 -0.060 0.000 2.333 530 D HA -0.056 4.584 4.640 0.001 0.000 0.208 530 D C 1.131 177.361 176.300 -0.117 0.000 0.984 530 D CA 0.338 54.330 54.000 -0.015 0.000 0.873 530 D CB 0.172 40.959 40.800 -0.021 0.000 0.935 530 D HN 0.461 nan 8.370 nan 0.000 0.521 531 R N 0.108 120.423 120.500 -0.308 0.000 2.323 531 R HA -0.004 4.337 4.340 0.001 0.000 0.198 531 R C 0.499 176.635 176.300 -0.273 0.000 0.988 531 R CA 0.448 56.340 56.100 -0.347 0.000 1.041 531 R CB -0.483 29.533 30.300 -0.474 0.000 0.926 531 R HN 0.266 nan 8.270 nan 0.000 0.476 532 Y N 0.500 120.763 120.300 -0.061 0.000 2.699 532 Y HA 0.126 4.677 4.550 0.002 0.000 0.282 532 Y C 1.285 176.918 175.900 -0.444 0.000 1.058 532 Y CA -1.016 57.006 58.100 -0.130 0.000 1.194 532 Y CB 0.680 39.071 38.460 -0.115 0.000 1.193 532 Y HN -0.041 nan 8.280 nan 0.000 0.562 533 L N 0.425 121.453 121.223 -0.325 0.000 1.963 533 L HA -0.317 4.024 4.340 0.001 0.000 0.220 533 L C 2.182 178.797 176.870 -0.425 0.000 1.076 533 L CA 2.198 56.681 54.840 -0.595 0.000 0.772 533 L CB -1.002 40.982 42.059 -0.124 0.000 0.892 533 L HN 0.409 nan 8.230 nan 0.000 0.435 534 Y N -0.099 120.088 120.300 -0.189 0.000 2.096 534 Y HA -0.326 4.225 4.550 0.002 0.000 0.278 534 Y C 2.372 178.241 175.900 -0.053 0.000 1.192 534 Y CA 2.425 60.485 58.100 -0.066 0.000 1.143 534 Y CB -0.472 37.992 38.460 0.008 0.000 0.963 534 Y HN 0.281 nan 8.280 nan 0.000 0.505 535 L N -1.151 120.110 121.223 0.063 0.000 2.353 535 L HA -0.256 4.085 4.340 0.001 0.000 0.220 535 L C 2.151 179.033 176.870 0.019 0.000 1.133 535 L CA 1.282 56.148 54.840 0.043 0.000 0.798 535 L CB -0.872 41.204 42.059 0.027 0.000 0.922 535 L HN 0.439 nan 8.230 nan 0.000 0.445 536 H N 0.004 119.060 119.070 -0.024 0.000 2.289 536 H HA -0.172 4.384 4.556 0.001 0.000 0.296 536 H C 2.491 177.774 175.328 -0.076 0.000 1.091 536 H CA 1.588 57.600 56.048 -0.059 0.000 1.274 536 H CB 0.017 29.752 29.762 -0.044 0.000 1.364 536 H HN 0.424 nan 8.280 nan 0.000 0.490 537 S N 0.565 116.289 115.700 0.040 0.000 2.561 537 S HA 0.022 4.493 4.470 0.001 0.000 0.225 537 S C 1.551 176.128 174.600 -0.038 0.000 0.977 537 S CA 0.334 58.520 58.200 -0.024 0.000 0.926 537 S CB 0.162 63.325 63.200 -0.063 0.000 0.769 537 S HN 0.299 nan 8.310 nan 0.000 0.533 538 R N 0.438 120.919 120.500 -0.032 0.000 2.509 538 R HA 0.414 4.755 4.340 0.001 0.000 0.300 538 R C -1.009 175.327 176.300 0.059 0.000 0.985 538 R CA 0.008 56.113 56.100 0.007 0.000 1.092 538 R CB 1.173 31.477 30.300 0.007 0.000 1.237 538 R HN 0.249 nan 8.270 nan 0.000 0.546 539 V N 1.429 121.364 119.914 0.036 0.000 2.439 539 V HA 0.169 4.290 4.120 0.001 0.000 0.277 539 V C -0.499 175.584 176.094 -0.018 0.000 1.008 539 V CA -0.833 61.493 62.300 0.043 0.000 0.846 539 V CB 1.511 33.355 31.823 0.035 0.000 1.031 539 V HN 0.159 nan 8.190 nan 0.000 0.441 540 Q N 2.355 122.153 119.800 -0.004 0.000 2.276 540 Q HA 0.254 4.595 4.340 0.001 0.000 0.267 540 Q C 0.113 176.000 176.000 -0.188 0.000 1.135 540 Q CA 0.478 56.221 55.803 -0.101 0.000 0.910 540 Q CB 0.589 29.330 28.738 0.004 0.000 1.271 540 Q HN 0.754 nan 8.270 nan 0.000 0.417 541 T N 3.687 118.051 114.554 -0.317 0.000 2.824 541 T HA 0.509 4.859 4.350 0.001 0.000 0.280 541 T C -0.809 173.569 174.700 -0.536 0.000 0.995 541 T CA -0.318 61.596 62.100 -0.310 0.000 1.009 541 T CB 0.448 69.192 68.868 -0.207 0.000 0.955 541 T HN 0.255 nan 8.240 nan 0.000 0.452 542 F N 2.425 122.201 119.950 -0.290 0.000 2.508 542 F HA 0.534 5.062 4.527 0.001 0.000 0.325 542 F C 0.707 176.498 175.800 -0.014 0.000 1.090 542 F CA -1.235 56.686 58.000 -0.131 0.000 0.945 542 F CB 1.493 40.380 39.000 -0.187 0.000 1.156 542 F HN 0.170 nan 8.300 nan 0.000 0.463 543 R N 2.793 123.471 120.500 0.298 0.000 2.295 543 R HA 0.402 4.743 4.340 0.001 0.000 0.324 543 R C -1.718 174.895 176.300 0.521 0.000 0.968 543 R CA -0.517 55.746 56.100 0.271 0.000 0.837 543 R CB 0.845 31.214 30.300 0.115 0.000 1.133 543 R HN 0.376 nan 8.270 nan 0.000 0.450 544 F N 2.844 122.821 119.950 0.045 0.000 2.300 544 F HA 0.276 4.804 4.527 0.002 0.000 0.364 544 F C 1.266 177.060 175.800 -0.011 0.000 1.090 544 F CA -1.052 56.943 58.000 -0.008 0.000 1.200 544 F CB 0.751 39.762 39.000 0.018 0.000 1.493 544 F HN 0.403 nan 8.300 nan 0.000 0.518 545 E N 0.196 120.453 120.200 0.095 0.000 2.076 545 E HA -0.054 4.297 4.350 0.001 0.000 0.190 545 E C 0.754 177.361 176.600 0.011 0.000 0.979 545 E CA 0.554 56.978 56.400 0.040 0.000 0.807 545 E CB 0.014 29.710 29.700 -0.007 0.000 0.761 545 E HN 0.414 nan 8.360 nan 0.000 0.454 546 Q N 1.674 121.434 119.800 -0.068 0.000 2.349 546 Q HA 0.115 4.456 4.340 0.001 0.000 0.287 546 Q C -2.182 173.892 176.000 0.123 0.000 1.044 546 Q CA -1.501 54.257 55.803 -0.075 0.000 0.918 546 Q CB -0.469 28.041 28.738 -0.380 0.000 1.242 546 Q HN 0.024 nan 8.270 nan 0.000 0.405 547 P HA 0.137 nan 4.420 nan 0.000 0.292 547 P C 0.048 177.530 177.300 0.303 0.000 1.326 547 P CA -0.353 62.872 63.100 0.208 0.000 0.787 547 P CB 0.527 32.312 31.700 0.143 0.000 0.903 548 C N 0.865 120.315 119.300 0.250 0.000 2.589 548 C HA 0.334 4.795 4.460 0.001 0.000 0.307 548 C C 1.618 176.707 174.990 0.165 0.000 1.328 548 C CA 0.513 59.679 59.018 0.247 0.000 1.742 548 C CB -2.038 25.884 27.740 0.303 0.000 2.037 548 C HN 0.593 nan 8.230 nan 0.000 0.592 549 T N 0.482 115.113 114.554 0.129 0.000 3.816 549 T HA 0.363 4.714 4.350 0.001 0.000 0.256 549 T C 0.360 175.087 174.700 0.045 0.000 1.117 549 T CA 1.321 63.468 62.100 0.079 0.000 0.973 549 T CB -0.953 67.958 68.868 0.072 0.000 1.070 549 T HN 0.868 nan 8.240 nan 0.000 0.604 550 D N -1.009 119.406 120.400 0.025 0.000 2.437 550 D HA 0.827 5.468 4.640 0.001 0.000 0.259 550 D C 0.302 176.585 176.300 -0.029 0.000 1.118 550 D CA 0.238 54.228 54.000 -0.015 0.000 1.017 550 D CB 0.387 41.152 40.800 -0.058 0.000 1.120 550 D HN 0.745 nan 8.370 nan 0.000 0.541 551 E N -1.726 118.449 120.200 -0.040 0.000 2.109 551 E HA 0.756 5.107 4.350 0.001 0.000 0.168 551 E C 1.044 177.614 176.600 -0.050 0.000 1.133 551 E CA 0.208 56.583 56.400 -0.041 0.000 0.857 551 E CB -0.421 29.265 29.700 -0.024 0.000 2.101 551 E HN 1.962 nan 8.360 nan 0.000 0.480 552 S N -0.284 115.393 115.700 -0.039 0.000 4.241 552 S HA 0.349 4.819 4.470 0.001 0.000 0.509 552 S C 1.823 176.395 174.600 -0.046 0.000 1.061 552 S CA 1.876 60.053 58.200 -0.039 0.000 1.008 552 S CB -1.506 61.677 63.200 -0.028 0.000 0.746 552 S HN 2.527 nan 8.310 nan 0.000 0.487 553 G N 2.015 110.783 108.800 -0.054 0.000 5.155 553 G HA2 -0.105 3.856 3.960 0.001 0.000 0.239 553 G HA3 -0.105 3.856 3.960 0.001 0.000 0.239 553 G C 1.166 176.019 174.900 -0.079 0.000 1.409 553 G CA 1.296 46.361 45.100 -0.059 0.000 0.927 553 G HN 2.020 nan 8.290 nan 0.000 0.710 554 E N 1.472 121.625 120.200 -0.078 0.000 2.505 554 E HA 0.477 4.828 4.350 0.001 0.000 0.197 554 E C 1.482 177.996 176.600 -0.142 0.000 1.111 554 E CA 1.976 58.316 56.400 -0.101 0.000 0.887 554 E CB -1.325 28.329 29.700 -0.077 0.000 0.913 554 E HN 2.096 nan 8.360 nan 0.000 0.517 555 Q N 1.255 120.974 119.800 -0.135 0.000 2.282 555 Q HA 0.275 4.616 4.340 0.001 0.000 0.276 555 Q C -1.078 174.753 176.000 -0.281 0.000 1.198 555 Q CA -0.218 55.487 55.803 -0.163 0.000 0.943 555 Q CB -0.586 28.079 28.738 -0.122 0.000 1.275 555 Q HN 0.433 nan 8.270 nan 0.000 0.424 556 P HA 0.011 nan 4.420 nan 0.000 0.215 556 P C -0.501 176.100 177.300 -1.165 0.000 1.157 556 P CA 0.694 63.260 63.100 -0.890 0.000 0.859 556 P CB 0.225 31.212 31.700 -1.188 0.000 0.786 557 F N -0.281 119.550 119.950 -0.199 0.000 2.449 557 F HA 0.466 4.994 4.527 0.002 0.000 0.342 557 F C 0.351 176.000 175.800 -0.252 0.000 1.127 557 F CA -0.855 56.990 58.000 -0.259 0.000 0.975 557 F CB 0.964 39.749 39.000 -0.359 0.000 1.146 557 F HN -0.231 nan 8.300 nan 0.000 0.444 558 N N 3.992 122.626 118.700 -0.111 0.000 2.685 558 N HA 0.291 5.031 4.740 0.001 0.000 0.252 558 N C -1.759 173.665 175.510 -0.142 0.000 1.261 558 N CA -0.245 52.731 53.050 -0.123 0.000 0.768 558 N CB 0.500 38.919 38.487 -0.114 0.000 1.304 558 N HN 0.348 nan 8.380 nan 0.000 0.536 559 I N 2.248 122.708 120.570 -0.182 0.000 2.395 559 I HA 0.319 4.490 4.170 0.001 0.000 0.289 559 I C 1.066 177.121 176.117 -0.103 0.000 1.023 559 I CA -0.178 60.991 61.300 -0.218 0.000 1.350 559 I CB 0.749 38.547 38.000 -0.337 0.000 1.409 559 I HN 0.628 nan 8.210 nan 0.000 0.507 560 T N 0.867 115.377 114.554 -0.073 0.000 2.910 560 T HA 0.345 4.696 4.350 0.001 0.000 0.287 560 T C 0.781 175.582 174.700 0.167 0.000 1.050 560 T CA -0.686 61.437 62.100 0.038 0.000 1.011 560 T CB 2.068 70.947 68.868 0.019 0.000 1.195 560 T HN 0.458 nan 8.240 nan 0.000 0.540 561 D N 0.630 121.187 120.400 0.261 0.000 2.106 561 D HA -0.149 4.492 4.640 0.001 0.000 0.191 561 D C 2.412 178.875 176.300 0.271 0.000 0.997 561 D CA 1.953 56.203 54.000 0.418 0.000 0.834 561 D CB -0.814 40.265 40.800 0.465 0.000 0.956 561 D HN 0.745 nan 8.370 nan 0.000 0.448 562 A N 1.483 124.418 122.820 0.192 0.000 1.881 562 A HA -0.301 4.020 4.320 0.001 0.000 0.219 562 A C 1.910 179.558 177.584 0.107 0.000 1.215 562 A CA 2.715 54.838 52.037 0.144 0.000 0.648 562 A CB -1.028 18.032 19.000 0.099 0.000 0.832 562 A HN 0.192 nan 8.150 nan 0.000 0.455 563 D N -1.374 119.044 120.400 0.031 0.000 2.137 563 D HA -0.238 4.402 4.640 0.001 0.000 0.189 563 D C 1.629 177.921 176.300 -0.013 0.000 0.998 563 D CA 1.818 55.789 54.000 -0.049 0.000 0.839 563 D CB -0.440 40.225 40.800 -0.225 0.000 0.962 563 D HN 0.744 nan 8.370 nan 0.000 0.446 564 W N 1.430 122.676 121.300 -0.090 0.000 2.321 564 W HA -0.202 4.459 4.660 0.001 0.000 0.306 564 W C 2.451 178.848 176.519 -0.203 0.000 1.217 564 W CA 1.017 58.205 57.345 -0.261 0.000 1.257 564 W CB -0.159 28.929 29.460 -0.619 0.000 1.145 564 W HN -0.035 nan 8.180 nan 0.000 0.509 565 K N 0.314 120.733 120.400 0.033 0.000 1.988 565 K HA -0.269 4.052 4.320 0.001 0.000 0.221 565 K C 2.162 178.949 176.600 0.312 0.000 1.053 565 K CA 2.463 58.884 56.287 0.223 0.000 0.959 565 K CB -0.744 31.917 32.500 0.268 0.000 0.728 565 K HN -0.068 nan 8.250 nan 0.000 0.447 566 S N 0.426 116.281 115.700 0.257 0.000 2.381 566 S HA -0.226 4.245 4.470 0.001 0.000 0.230 566 S C 1.571 176.330 174.600 0.265 0.000 1.052 566 S CA 1.754 60.111 58.200 0.262 0.000 1.068 566 S CB -0.610 62.783 63.200 0.321 0.000 0.918 566 S HN 0.435 nan 8.310 nan 0.000 0.448 567 F N 1.336 121.392 119.950 0.176 0.000 2.043 567 F HA -0.214 4.314 4.527 0.002 0.000 0.297 567 F C 1.825 177.657 175.800 0.053 0.000 1.118 567 F CA 1.648 59.717 58.000 0.114 0.000 1.202 567 F CB -0.527 38.509 39.000 0.059 0.000 0.965 567 F HN 0.144 nan 8.300 nan 0.000 0.482 568 F N 0.010 120.185 119.950 0.374 0.000 2.084 568 F HA -0.170 4.358 4.527 0.001 0.000 0.296 568 F C 2.389 178.344 175.800 0.258 0.000 1.111 568 F CA 1.607 59.778 58.000 0.285 0.000 1.224 568 F CB -1.369 37.908 39.000 0.462 0.000 0.991 568 F HN -0.196 nan 8.300 nan 0.000 0.471 569 V N 0.343 120.543 119.914 0.476 0.000 2.218 569 V HA -0.399 3.722 4.120 0.001 0.000 0.251 569 V C 2.539 178.722 176.094 0.147 0.000 1.057 569 V CA 2.448 64.933 62.300 0.308 0.000 1.022 569 V CB -0.723 31.212 31.823 0.187 0.000 0.645 569 V HN 0.252 nan 8.190 nan 0.000 0.451 570 R N -0.788 119.683 120.500 -0.047 0.000 2.159 570 R HA -0.071 4.270 4.340 0.001 0.000 0.237 570 R C 1.841 177.978 176.300 -0.272 0.000 1.131 570 R CA 1.222 57.172 56.100 -0.250 0.000 0.982 570 R CB -0.134 29.799 30.300 -0.611 0.000 0.868 570 R HN 0.486 nan 8.270 nan 0.000 0.453 571 L N -0.362 120.701 121.223 -0.268 0.000 2.667 571 L HA 0.005 4.346 4.340 0.001 0.000 0.232 571 L C 1.610 178.433 176.870 -0.078 0.000 1.138 571 L CA -0.475 54.186 54.840 -0.298 0.000 0.921 571 L CB -0.142 41.535 42.059 -0.638 0.000 1.180 571 L HN 0.372 nan 8.230 nan 0.000 0.487 572 W N 1.782 123.049 121.300 -0.055 0.000 2.304 572 W HA -0.241 4.420 4.660 0.002 0.000 0.315 572 W C 1.833 178.355 176.519 0.006 0.000 1.233 572 W CA 2.355 59.720 57.345 0.034 0.000 1.261 572 W CB -0.321 29.162 29.460 0.038 0.000 1.150 572 W HN 0.281 nan 8.180 nan 0.000 0.494 573 G N 0.324 109.249 108.800 0.208 0.000 2.453 573 G HA2 -0.284 3.676 3.960 0.001 0.000 0.215 573 G HA3 -0.284 3.676 3.960 0.001 0.000 0.215 573 G C 1.691 176.592 174.900 0.002 0.000 1.201 573 G CA 1.147 46.317 45.100 0.117 0.000 0.784 573 G HN 0.234 nan 8.290 nan 0.000 0.545 574 R N -0.183 120.292 120.500 -0.043 0.000 2.117 574 R HA 0.026 4.367 4.340 0.001 0.000 0.243 574 R C 2.468 178.720 176.300 -0.079 0.000 1.143 574 R CA 0.831 56.892 56.100 -0.066 0.000 0.968 574 R CB -0.462 29.779 30.300 -0.098 0.000 0.863 574 R HN 0.337 nan 8.270 nan 0.000 0.444 575 L N 0.730 121.883 121.223 -0.117 0.000 2.622 575 L HA -0.066 4.275 4.340 0.001 0.000 0.233 575 L C 0.191 176.989 176.870 -0.121 0.000 1.156 575 L CA 0.269 55.038 54.840 -0.118 0.000 0.866 575 L CB -0.377 41.604 42.059 -0.130 0.000 0.980 575 L HN 0.252 nan 8.230 nan 0.000 0.448 576 D N 0.608 120.946 120.400 -0.104 0.000 2.716 576 D HA -0.192 4.449 4.640 0.001 0.000 0.239 576 D C -0.217 176.017 176.300 -0.110 0.000 1.125 576 D CA 0.619 54.579 54.000 -0.067 0.000 0.681 576 D CB -0.943 39.835 40.800 -0.036 0.000 1.070 576 D HN 0.182 nan 8.370 nan 0.000 0.432 577 L N 0.000 121.083 121.223 -0.234 0.000 2.949 577 L HA 0.000 4.341 4.340 0.001 0.000 0.249 577 L CA 0.000 54.657 54.840 -0.305 0.000 0.813 577 L CB 0.000 41.276 42.059 -1.304 0.000 0.961 577 L HN 0.000 nan 8.230 nan 0.000 0.502