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_B 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 0.000 174.712 174.700 0.020 0.000 1.109 308 T CA 0.000 62.110 62.100 0.017 0.000 1.349 308 T CB 0.000 68.878 68.868 0.016 0.000 0.612 309 E N -0.593 119.626 120.200 0.031 0.000 3.887 309 E HA 0.613 4.972 4.350 0.014 0.000 0.210 309 E C -0.051 176.592 176.600 0.072 0.000 1.087 309 E CA 0.695 57.120 56.400 0.043 0.000 1.464 309 E CB -1.070 28.654 29.700 0.040 0.000 1.200 309 E HN 1.656 nan 8.360 nan 0.000 0.387 310 K N 0.541 120.980 120.400 0.065 0.000 2.412 310 K HA 0.607 4.935 4.320 0.014 0.000 0.284 310 K C -0.048 176.622 176.600 0.117 0.000 1.046 310 K CA -0.210 56.132 56.287 0.092 0.000 0.999 310 K CB -0.565 31.973 32.500 0.063 0.000 0.941 310 K HN 0.987 nan 8.250 nan 0.000 0.474 311 F N 2.806 122.775 119.950 0.032 0.000 2.602 311 F HA 0.186 4.721 4.527 0.014 0.000 0.385 311 F C 0.376 176.208 175.800 0.054 0.000 1.063 311 F CA -0.143 57.886 58.000 0.048 0.000 1.233 311 F CB 0.698 39.715 39.000 0.029 0.000 1.067 311 F HN 0.702 nan 8.300 nan 0.000 0.564 312 D N 6.454 126.448 120.400 -0.676 0.000 2.443 312 D HA 0.088 4.737 4.640 0.014 0.000 0.221 312 D C 0.787 176.624 176.300 -0.771 0.000 1.097 312 D CA -0.395 53.301 54.000 -0.507 0.000 0.865 312 D CB 0.181 40.833 40.800 -0.247 0.000 1.034 312 D HN 0.454 nan 8.370 nan 0.000 0.511 313 F N 3.782 123.322 119.950 -0.682 0.000 2.027 313 F HA -0.109 4.426 4.527 0.014 0.000 0.297 313 F C 2.268 177.972 175.800 -0.159 0.000 1.129 313 F CA 2.497 60.306 58.000 -0.318 0.000 1.195 313 F CB -0.689 38.351 39.000 0.066 0.000 0.960 313 F HN 0.487 nan 8.300 nan 0.000 0.485 314 G N -1.092 107.651 108.800 -0.095 0.000 2.606 314 G HA2 -0.366 3.603 3.960 0.014 0.000 0.223 314 G HA3 -0.366 3.603 3.960 0.014 0.000 0.223 314 G C 1.604 176.386 174.900 -0.195 0.000 1.106 314 G CA 1.706 46.729 45.100 -0.128 0.000 0.745 314 G HN 0.467 nan 8.290 nan 0.000 0.597 315 T N 0.414 114.838 114.554 -0.216 0.000 2.701 315 T HA -0.101 4.257 4.350 0.014 0.000 0.263 315 T C 2.262 176.905 174.700 -0.096 0.000 1.040 315 T CA 1.390 63.408 62.100 -0.136 0.000 1.147 315 T CB -0.222 68.564 68.868 -0.137 0.000 0.865 315 T HN 0.305 nan 8.240 nan 0.000 0.426 316 M N 1.016 120.474 119.600 -0.238 0.000 2.073 316 M HA -0.163 4.326 4.480 0.014 0.000 0.258 316 M C 2.186 178.419 176.300 -0.112 0.000 1.070 316 M CA 1.649 56.781 55.300 -0.279 0.000 1.103 316 M CB -0.454 31.856 32.600 -0.484 0.000 1.321 316 M HN 0.090 nan 8.290 nan 0.000 0.405 317 V N 0.686 120.418 119.914 -0.303 0.000 2.220 317 V HA -0.364 3.765 4.120 0.014 0.000 0.250 317 V C 2.482 178.604 176.094 0.048 0.000 1.056 317 V CA 2.142 64.357 62.300 -0.142 0.000 1.016 317 V CB -1.206 30.499 31.823 -0.198 0.000 0.639 317 V HN 0.567 nan 8.190 nan 0.000 0.446 318 Q N -1.265 118.542 119.800 0.011 0.000 2.047 318 Q HA -0.313 4.036 4.340 0.014 0.000 0.211 318 Q C 1.923 177.990 176.000 0.112 0.000 1.005 318 Q CA 2.843 58.663 55.803 0.029 0.000 0.866 318 Q CB -0.650 28.080 28.738 -0.013 0.000 0.938 318 Q HN 0.835 nan 8.270 nan 0.000 0.414 319 W N 0.728 122.006 121.300 -0.036 0.000 2.292 319 W HA -0.341 4.327 4.660 0.015 0.000 0.330 319 W C 2.360 178.892 176.519 0.022 0.000 1.264 319 W CA 3.096 60.447 57.345 0.011 0.000 1.235 319 W CB -0.999 28.537 29.460 0.126 0.000 1.164 319 W HN 0.207 nan 8.180 nan 0.000 0.461 320 A N -0.252 122.554 122.820 -0.023 0.000 1.870 320 A HA -0.372 3.957 4.320 0.014 0.000 0.219 320 A C 2.026 179.465 177.584 -0.241 0.000 1.224 320 A CA 2.381 54.261 52.037 -0.262 0.000 0.650 320 A CB -2.020 17.005 19.000 0.042 0.000 0.836 320 A HN 0.711 nan 8.150 nan 0.000 0.454 321 Y N 1.169 121.378 120.300 -0.152 0.000 2.151 321 Y HA -0.282 4.277 4.550 0.016 0.000 0.284 321 Y C 2.017 177.767 175.900 -0.250 0.000 1.166 321 Y CA 2.227 60.252 58.100 -0.125 0.000 1.163 321 Y CB -0.258 38.175 38.460 -0.044 0.000 0.974 321 Y HN 0.417 nan 8.280 nan 0.000 0.511 322 D N -0.986 119.288 120.400 -0.210 0.000 2.117 322 D HA -0.191 4.458 4.640 0.014 0.000 0.197 322 D C 1.554 177.471 176.300 -0.638 0.000 0.987 322 D CA 1.616 55.378 54.000 -0.397 0.000 0.829 322 D CB -0.461 40.076 40.800 -0.438 0.000 0.961 322 D HN 0.562 nan 8.370 nan 0.000 0.460 323 H N 0.620 119.264 119.070 -0.710 0.000 2.543 323 H HA 0.134 4.699 4.556 0.015 0.000 0.269 323 H C 0.460 175.285 175.328 -0.839 0.000 1.005 323 H CA 0.211 55.667 56.048 -0.987 0.000 1.146 323 H CB 0.229 28.825 29.762 -1.943 0.000 1.353 323 H HN 0.160 nan 8.280 nan 0.000 0.595 324 K N 0.255 120.359 120.400 -0.493 0.000 3.035 324 K HA -0.216 4.112 4.320 0.014 0.000 0.262 324 K C -0.828 175.734 176.600 -0.063 0.000 1.024 324 K CA 0.424 56.530 56.287 -0.300 0.000 0.748 324 K CB -1.787 30.576 32.500 -0.228 0.000 1.247 324 K HN 0.527 nan 8.250 nan 0.000 0.482 325 Y N -0.200 119.981 120.300 -0.197 0.000 2.452 325 Y HA 0.220 4.779 4.550 0.015 0.000 0.348 325 Y C 1.321 177.162 175.900 -0.098 0.000 0.985 325 Y CA -0.525 57.478 58.100 -0.161 0.000 1.214 325 Y CB 0.964 39.261 38.460 -0.272 0.000 1.136 325 Y HN 0.231 nan 8.280 nan 0.000 0.523 326 A N 2.947 125.821 122.820 0.089 0.000 2.469 326 A HA 0.100 4.428 4.320 0.014 0.000 0.245 326 A C 0.175 177.780 177.584 0.035 0.000 1.221 326 A CA -0.350 51.717 52.037 0.049 0.000 0.946 326 A CB 0.097 19.110 19.000 0.021 0.000 1.049 326 A HN 0.776 nan 8.150 nan 0.000 0.529 327 E N 0.218 120.432 120.200 0.024 0.000 2.158 327 E HA 0.432 4.790 4.350 0.014 0.000 0.271 327 E C -0.340 176.276 176.600 0.027 0.000 0.911 327 E CA -0.652 55.757 56.400 0.014 0.000 0.767 327 E CB 1.200 30.897 29.700 -0.005 0.000 1.120 327 E HN 0.280 nan 8.360 nan 0.000 0.405 328 E N 1.783 122.010 120.200 0.045 0.000 2.103 328 E HA -0.377 3.982 4.350 0.014 0.000 0.229 328 E C 1.741 178.382 176.600 0.068 0.000 1.061 328 E CA 2.300 58.741 56.400 0.070 0.000 0.916 328 E CB -0.318 29.422 29.700 0.066 0.000 0.806 328 E HN 0.665 nan 8.360 nan 0.000 0.489 329 S N 0.407 116.134 115.700 0.045 0.000 2.426 329 S HA -0.393 4.086 4.470 0.014 0.000 0.253 329 S C 1.878 176.509 174.600 0.052 0.000 1.104 329 S CA 2.432 60.655 58.200 0.037 0.000 1.158 329 S CB -0.250 62.948 63.200 -0.003 0.000 1.043 329 S HN 0.247 nan 8.310 nan 0.000 0.443 330 K N 0.185 120.587 120.400 0.003 0.000 1.967 330 K HA 0.053 4.382 4.320 0.014 0.000 0.212 330 K C 2.186 178.801 176.600 0.025 0.000 1.044 330 K CA 1.603 57.864 56.287 -0.043 0.000 0.942 330 K CB -0.481 31.880 32.500 -0.232 0.000 0.726 330 K HN 0.480 nan 8.250 nan 0.000 0.440 331 I N 1.347 121.932 120.570 0.024 0.000 2.141 331 I HA -0.427 3.751 4.170 0.014 0.000 0.243 331 I C 2.443 178.720 176.117 0.267 0.000 1.035 331 I CA 1.661 63.090 61.300 0.215 0.000 1.302 331 I CB -0.596 37.509 38.000 0.175 0.000 1.006 331 I HN 0.401 nan 8.210 nan 0.000 0.413 332 A N 0.107 123.038 122.820 0.185 0.000 1.841 332 A HA -0.307 4.022 4.320 0.014 0.000 0.216 332 A C 2.257 179.992 177.584 0.251 0.000 1.199 332 A CA 2.123 54.282 52.037 0.204 0.000 0.621 332 A CB -1.310 17.826 19.000 0.227 0.000 0.835 332 A HN 0.527 nan 8.150 nan 0.000 0.445 333 Y N 0.550 120.918 120.300 0.113 0.000 2.070 333 Y HA -0.257 4.303 4.550 0.018 0.000 0.280 333 Y C 2.419 178.391 175.900 0.119 0.000 1.148 333 Y CA 2.618 60.774 58.100 0.092 0.000 1.125 333 Y CB -0.668 37.815 38.460 0.039 0.000 0.975 333 Y HN 0.411 nan 8.280 nan 0.000 0.492 334 E N -0.561 119.695 120.200 0.094 0.000 2.070 334 E HA -0.284 4.074 4.350 0.014 0.000 0.197 334 E C 2.120 178.836 176.600 0.194 0.000 1.004 334 E CA 1.946 58.401 56.400 0.093 0.000 0.805 334 E CB -0.909 28.938 29.700 0.245 0.000 0.744 334 E HN 0.636 nan 8.360 nan 0.000 0.451 335 Y N 0.220 120.556 120.300 0.061 0.000 2.114 335 Y HA -0.177 4.382 4.550 0.014 0.000 0.284 335 Y C 2.200 177.913 175.900 -0.312 0.000 1.143 335 Y CA 1.650 59.444 58.100 -0.509 0.000 1.135 335 Y CB -0.995 37.043 38.460 -0.703 0.000 0.980 335 Y HN 0.114 nan 8.280 nan 0.000 0.499 336 A N -0.104 122.691 122.820 -0.042 0.000 2.042 336 A HA -0.228 4.101 4.320 0.014 0.000 0.222 336 A C 2.348 179.841 177.584 -0.151 0.000 1.167 336 A CA 1.992 54.008 52.037 -0.033 0.000 0.649 336 A CB -1.144 17.904 19.000 0.081 0.000 0.809 336 A HN 0.571 nan 8.150 nan 0.000 0.457 337 L N -1.351 119.737 121.223 -0.226 0.000 2.044 337 L HA -0.103 4.246 4.340 0.014 0.000 0.205 337 L C 2.883 179.636 176.870 -0.195 0.000 1.075 337 L CA 0.953 55.657 54.840 -0.226 0.000 0.747 337 L CB -0.503 41.380 42.059 -0.293 0.000 0.903 337 L HN 0.410 nan 8.230 nan 0.000 0.435 338 A N -0.070 122.600 122.820 -0.250 0.000 2.248 338 A HA 0.010 4.339 4.320 0.014 0.000 0.210 338 A C 2.294 179.670 177.584 -0.347 0.000 1.174 338 A CA 1.082 52.946 52.037 -0.288 0.000 0.750 338 A CB -0.534 18.216 19.000 -0.417 0.000 0.780 338 A HN 0.405 nan 8.150 nan 0.000 0.478 339 A N -0.508 122.124 122.820 -0.313 0.000 2.121 339 A HA 0.183 4.511 4.320 0.014 0.000 0.218 339 A C 2.199 179.693 177.584 -0.150 0.000 1.154 339 A CA 1.470 53.362 52.037 -0.243 0.000 0.679 339 A CB -0.870 18.039 19.000 -0.151 0.000 0.795 339 A HN 0.631 nan 8.150 nan 0.000 0.458 340 G N -0.062 108.663 108.800 -0.125 0.000 2.402 340 G HA2 -0.030 3.939 3.960 0.014 0.000 0.216 340 G HA3 -0.030 3.939 3.960 0.014 0.000 0.216 340 G C 1.142 175.997 174.900 -0.076 0.000 1.162 340 G CA 1.327 46.378 45.100 -0.082 0.000 0.777 340 G HN 1.024 nan 8.290 nan 0.000 0.539 341 S N -0.577 115.069 115.700 -0.091 0.000 2.422 341 S HA 0.444 4.923 4.470 0.014 0.000 0.226 341 S C -0.983 173.559 174.600 -0.097 0.000 1.242 341 S CA -0.631 57.525 58.200 -0.073 0.000 1.231 341 S CB 0.757 63.929 63.200 -0.047 0.000 1.067 341 S HN 0.127 nan 8.310 nan 0.000 0.462 342 D N 1.336 121.658 120.400 -0.130 0.000 2.548 342 D HA 0.155 4.803 4.640 0.014 0.000 0.214 342 D C 0.971 177.189 176.300 -0.136 0.000 1.345 342 D CA -0.017 53.889 54.000 -0.158 0.000 0.945 342 D CB 1.905 42.534 40.800 -0.286 0.000 1.499 342 D HN 0.247 nan 8.370 nan 0.000 0.579 343 S N 3.470 119.123 115.700 -0.079 0.000 2.370 343 S HA -0.243 4.236 4.470 0.014 0.000 0.226 343 S C 1.578 176.169 174.600 -0.015 0.000 1.033 343 S CA 1.376 59.552 58.200 -0.040 0.000 1.011 343 S CB -0.126 63.060 63.200 -0.023 0.000 0.852 343 S HN 0.503 nan 8.310 nan 0.000 0.457 344 N N 2.398 121.083 118.700 -0.025 0.000 2.106 344 N HA 0.066 4.814 4.740 0.014 0.000 0.188 344 N C 1.850 177.457 175.510 0.162 0.000 1.029 344 N CA 1.617 54.700 53.050 0.056 0.000 0.848 344 N CB -0.821 37.672 38.487 0.010 0.000 1.007 344 N HN 0.509 nan 8.380 nan 0.000 0.423 345 A N 0.512 123.218 122.820 -0.190 0.000 1.933 345 A HA -0.126 4.203 4.320 0.014 0.000 0.218 345 A C 2.252 179.830 177.584 -0.010 0.000 1.175 345 A CA 1.346 53.112 52.037 -0.451 0.000 0.628 345 A CB -0.632 17.622 19.000 -1.244 0.000 0.814 345 A HN 0.362 nan 8.150 nan 0.000 0.444 346 R N -0.559 119.912 120.500 -0.048 0.000 2.096 346 R HA -0.089 4.260 4.340 0.014 0.000 0.235 346 R C 2.311 178.661 176.300 0.084 0.000 1.127 346 R CA 1.254 57.358 56.100 0.007 0.000 0.968 346 R CB -0.340 29.947 30.300 -0.022 0.000 0.861 346 R HN 0.481 nan 8.270 nan 0.000 0.440 347 A N 0.512 123.426 122.820 0.157 0.000 1.877 347 A HA -0.200 4.128 4.320 0.014 0.000 0.216 347 A C 1.916 179.636 177.584 0.227 0.000 1.186 347 A CA 1.276 53.441 52.037 0.214 0.000 0.620 347 A CB -0.796 18.383 19.000 0.299 0.000 0.822 347 A HN 0.502 nan 8.150 nan 0.000 0.443 348 F N 0.971 121.063 119.950 0.238 0.000 2.043 348 F HA -0.226 4.309 4.527 0.014 0.000 0.297 348 F C 1.815 177.541 175.800 -0.123 0.000 1.118 348 F CA 2.129 60.048 58.000 -0.134 0.000 1.202 348 F CB -0.513 38.620 39.000 0.221 0.000 0.965 348 F HN 0.137 nan 8.300 nan 0.000 0.482 349 L N 0.011 121.194 121.223 -0.067 0.000 2.447 349 L HA -0.188 4.160 4.340 0.014 0.000 0.225 349 L C 2.459 179.214 176.870 -0.191 0.000 1.148 349 L CA 0.836 55.572 54.840 -0.174 0.000 0.808 349 L CB -1.072 41.000 42.059 0.020 0.000 0.928 349 L HN 0.367 nan 8.230 nan 0.000 0.448 350 A N -1.182 121.552 122.820 -0.145 0.000 2.132 350 A HA 0.059 4.388 4.320 0.014 0.000 0.213 350 A C 1.187 178.689 177.584 -0.137 0.000 1.154 350 A CA 0.205 52.184 52.037 -0.097 0.000 0.753 350 A CB -0.285 18.699 19.000 -0.026 0.000 0.826 350 A HN 0.274 nan 8.150 nan 0.000 0.469 351 T N 1.601 116.004 114.554 -0.252 0.000 2.930 351 T HA 0.059 4.418 4.350 0.014 0.000 0.306 351 T C 0.798 175.384 174.700 -0.190 0.000 1.045 351 T CA -0.211 61.753 62.100 -0.227 0.000 1.134 351 T CB 0.460 69.106 68.868 -0.369 0.000 0.961 351 T HN 0.329 nan 8.240 nan 0.000 0.545 352 N N 1.362 120.000 118.700 -0.103 0.000 2.461 352 N HA -0.026 4.723 4.740 0.014 0.000 0.188 352 N C 0.626 176.074 175.510 -0.104 0.000 1.134 352 N CA 0.207 53.203 53.050 -0.090 0.000 0.878 352 N CB 0.254 38.709 38.487 -0.053 0.000 0.972 352 N HN 0.663 nan 8.380 nan 0.000 0.456 353 S N -0.753 114.874 115.700 -0.121 0.000 2.526 353 S HA 0.252 4.730 4.470 0.014 0.000 0.220 353 S C 0.834 175.312 174.600 -0.203 0.000 1.159 353 S CA -0.684 57.415 58.200 -0.169 0.000 1.196 353 S CB 0.439 63.514 63.200 -0.210 0.000 1.225 353 S HN 0.024 nan 8.310 nan 0.000 0.432 354 Q N 1.525 121.189 119.800 -0.227 0.000 2.096 354 Q HA -0.094 4.254 4.340 0.014 0.000 0.204 354 Q C 2.385 178.418 176.000 0.054 0.000 0.982 354 Q CA 1.687 57.322 55.803 -0.281 0.000 0.850 354 Q CB -0.591 27.822 28.738 -0.541 0.000 0.901 354 Q HN 0.806 nan 8.270 nan 0.000 0.422 355 A N 2.154 124.964 122.820 -0.016 0.000 1.863 355 A HA -0.356 3.973 4.320 0.014 0.000 0.218 355 A C 2.116 179.700 177.584 0.000 0.000 1.233 355 A CA 2.239 54.286 52.037 0.017 0.000 0.655 355 A CB -0.762 18.220 19.000 -0.030 0.000 0.839 355 A HN 0.250 nan 8.150 nan 0.000 0.454 356 K N -0.935 119.385 120.400 -0.134 0.000 2.089 356 K HA -0.237 4.092 4.320 0.014 0.000 0.210 356 K C 1.886 178.406 176.600 -0.133 0.000 1.048 356 K CA 2.280 58.447 56.287 -0.201 0.000 0.926 356 K CB -0.458 31.825 32.500 -0.362 0.000 0.714 356 K HN 0.734 nan 8.250 nan 0.000 0.448 357 H N -0.700 118.468 119.070 0.163 0.000 2.363 357 H HA -0.023 4.542 4.556 0.014 0.000 0.301 357 H C 2.140 177.736 175.328 0.447 0.000 1.074 357 H CA 1.631 57.911 56.048 0.385 0.000 1.354 357 H CB -0.357 29.698 29.762 0.490 0.000 1.397 357 H HN 0.065 nan 8.280 nan 0.000 0.516 358 V N 1.364 121.547 119.914 0.448 0.000 2.295 358 V HA -0.243 3.886 4.120 0.014 0.000 0.246 358 V C 2.591 178.822 176.094 0.228 0.000 1.049 358 V CA 1.929 64.412 62.300 0.305 0.000 1.024 358 V CB -0.479 31.506 31.823 0.270 0.000 0.648 358 V HN 0.272 nan 8.190 nan 0.000 0.447 359 K N 0.434 120.935 120.400 0.169 0.000 1.971 359 K HA -0.262 4.066 4.320 0.014 0.000 0.221 359 K C 2.004 178.693 176.600 0.148 0.000 1.050 359 K CA 2.313 58.663 56.287 0.106 0.000 0.967 359 K CB -0.493 32.028 32.500 0.035 0.000 0.733 359 K HN 0.437 nan 8.250 nan 0.000 0.445 360 D N 0.627 121.125 120.400 0.163 0.000 2.149 360 D HA -0.236 4.412 4.640 0.014 0.000 0.194 360 D C 2.085 178.661 176.300 0.460 0.000 1.001 360 D CA 1.325 55.459 54.000 0.224 0.000 0.849 360 D CB -0.815 40.016 40.800 0.052 0.000 0.939 360 D HN 0.387 nan 8.370 nan 0.000 0.449 361 C N 1.344 120.994 119.300 0.583 0.000 2.388 361 C HA -0.176 4.293 4.460 0.014 0.000 0.277 361 C C 2.967 178.085 174.990 0.214 0.000 1.210 361 C CA 1.901 61.137 59.018 0.362 0.000 1.743 361 C CB -1.112 26.739 27.740 0.185 0.000 2.047 361 C HN 0.383 nan 8.230 nan 0.000 0.458 362 A N -0.037 122.889 122.820 0.175 0.000 1.849 362 A HA -0.213 4.115 4.320 0.014 0.000 0.217 362 A C 2.296 179.935 177.584 0.091 0.000 1.202 362 A CA 3.223 55.327 52.037 0.112 0.000 0.629 362 A CB -1.705 17.348 19.000 0.088 0.000 0.834 362 A HN 0.684 nan 8.150 nan 0.000 0.447 363 T N -0.550 114.060 114.554 0.093 0.000 2.649 363 T HA -0.298 4.061 4.350 0.014 0.000 0.268 363 T C 1.895 176.668 174.700 0.122 0.000 1.036 363 T CA 2.249 64.383 62.100 0.056 0.000 1.157 363 T CB -0.347 68.577 68.868 0.094 0.000 0.861 363 T HN 0.345 nan 8.240 nan 0.000 0.445 364 M N 0.680 120.394 119.600 0.190 0.000 2.117 364 M HA -0.038 4.450 4.480 0.014 0.000 0.262 364 M C 2.215 178.463 176.300 -0.085 0.000 1.065 364 M CA 1.140 56.490 55.300 0.084 0.000 1.114 364 M CB -0.719 31.977 32.600 0.160 0.000 1.361 364 M HN 0.109 nan 8.290 nan 0.000 0.408 365 V N 0.897 120.858 119.914 0.078 0.000 2.261 365 V HA -0.316 3.813 4.120 0.014 0.000 0.246 365 V C 2.350 178.525 176.094 0.136 0.000 1.047 365 V CA 2.369 64.780 62.300 0.185 0.000 1.015 365 V CB -1.076 30.845 31.823 0.162 0.000 0.642 365 V HN 0.550 nan 8.190 nan 0.000 0.446 366 R N -0.686 119.839 120.500 0.042 0.000 2.105 366 R HA -0.221 4.128 4.340 0.014 0.000 0.239 366 R C 2.240 178.531 176.300 -0.015 0.000 1.135 366 R CA 1.963 58.061 56.100 -0.005 0.000 0.967 366 R CB -0.978 29.281 30.300 -0.067 0.000 0.861 366 R HN 0.497 nan 8.270 nan 0.000 0.442 367 H N 0.481 119.503 119.070 -0.081 0.000 2.289 367 H HA -0.184 4.382 4.556 0.016 0.000 0.294 367 H C 1.899 177.186 175.328 -0.067 0.000 1.095 367 H CA 2.312 58.276 56.048 -0.139 0.000 1.256 367 H CB -0.484 29.090 29.762 -0.314 0.000 1.359 367 H HN 0.369 nan 8.280 nan 0.000 0.487 368 Y N 0.457 120.898 120.300 0.235 0.000 2.092 368 Y HA -0.195 4.363 4.550 0.014 0.000 0.282 368 Y C 3.074 179.083 175.900 0.181 0.000 1.126 368 Y CA 0.423 58.636 58.100 0.188 0.000 1.111 368 Y CB -0.551 38.040 38.460 0.218 0.000 0.987 368 Y HN -0.000 nan 8.280 nan 0.000 0.489 369 L N 0.075 121.510 121.223 0.354 0.000 2.054 369 L HA -0.389 3.960 4.340 0.014 0.000 0.220 369 L C 2.656 179.597 176.870 0.117 0.000 1.081 369 L CA 1.959 56.910 54.840 0.184 0.000 0.780 369 L CB -0.684 41.424 42.059 0.082 0.000 0.893 369 L HN 0.293 nan 8.230 nan 0.000 0.438 370 R N 0.045 120.596 120.500 0.085 0.000 2.088 370 R HA -0.214 4.135 4.340 0.014 0.000 0.232 370 R C 2.401 178.740 176.300 0.066 0.000 1.136 370 R CA 1.755 57.881 56.100 0.043 0.000 0.926 370 R CB -0.425 29.882 30.300 0.012 0.000 0.837 370 R HN 0.342 nan 8.270 nan 0.000 0.429 371 A N 0.826 123.708 122.820 0.104 0.000 1.915 371 A HA -0.302 4.027 4.320 0.014 0.000 0.220 371 A C 2.080 179.720 177.584 0.094 0.000 1.198 371 A CA 2.142 54.241 52.037 0.104 0.000 0.647 371 A CB -0.791 18.297 19.000 0.147 0.000 0.825 371 A HN 0.662 nan 8.150 nan 0.000 0.456 372 E N -1.556 118.719 120.200 0.125 0.000 2.072 372 E HA -0.124 4.235 4.350 0.014 0.000 0.191 372 E C 2.107 178.757 176.600 0.083 0.000 0.985 372 E CA 1.532 57.998 56.400 0.110 0.000 0.801 372 E CB -0.066 29.726 29.700 0.152 0.000 0.750 372 E HN 0.649 nan 8.360 nan 0.000 0.452 373 T N 0.714 115.313 114.554 0.074 0.000 2.770 373 T HA -0.099 4.260 4.350 0.014 0.000 0.263 373 T C 1.693 176.400 174.700 0.012 0.000 1.039 373 T CA 0.648 62.788 62.100 0.066 0.000 1.142 373 T CB -0.070 68.823 68.868 0.043 0.000 0.868 373 T HN 0.074 nan 8.240 nan 0.000 0.435 374 Q N 0.616 120.412 119.800 -0.007 0.000 2.364 374 Q HA 0.051 4.400 4.340 0.014 0.000 0.209 374 Q C 2.479 178.474 176.000 -0.009 0.000 0.977 374 Q CA 0.969 56.754 55.803 -0.030 0.000 0.885 374 Q CB -0.435 28.293 28.738 -0.018 0.000 0.941 374 Q HN 0.574 nan 8.270 nan 0.000 0.464 375 A N 0.418 123.250 122.820 0.020 0.000 1.854 375 A HA -0.068 4.260 4.320 0.014 0.000 0.214 375 A C 1.194 178.794 177.584 0.027 0.000 1.192 375 A CA 0.393 52.446 52.037 0.026 0.000 0.611 375 A CB -0.452 18.573 19.000 0.040 0.000 0.832 375 A HN 0.245 nan 8.150 nan 0.000 0.442 376 L N 0.164 121.413 121.223 0.044 0.000 2.295 376 L HA 0.089 4.438 4.340 0.014 0.000 0.233 376 L C 1.255 178.150 176.870 0.042 0.000 1.227 376 L CA 1.145 56.021 54.840 0.060 0.000 0.815 376 L CB -0.321 41.805 42.059 0.112 0.000 1.111 376 L HN 0.484 nan 8.230 nan 0.000 0.613 377 S N -1.373 114.366 115.700 0.065 0.000 2.648 377 S HA 0.450 4.929 4.470 0.014 0.000 0.305 377 S C 0.573 175.216 174.600 0.071 0.000 1.094 377 S CA -0.709 57.520 58.200 0.048 0.000 0.983 377 S CB 1.213 64.448 63.200 0.058 0.000 1.101 377 S HN 0.487 nan 8.310 nan 0.000 0.514 378 M N 1.557 121.174 119.600 0.028 0.000 2.108 378 M HA 0.116 4.605 4.480 0.014 0.000 0.261 378 M C -1.538 174.806 176.300 0.074 0.000 1.066 378 M CA 1.437 56.755 55.300 0.031 0.000 1.107 378 M CB -1.784 30.791 32.600 -0.042 0.000 1.356 378 M HN 0.560 nan 8.290 nan 0.000 0.406 379 P HA -0.030 nan 4.420 nan 0.000 0.214 379 P C 1.293 178.760 177.300 0.278 0.000 1.162 379 P CA 2.260 65.427 63.100 0.112 0.000 0.879 379 P CB -0.420 31.399 31.700 0.198 0.000 0.786 380 A N -0.993 121.960 122.820 0.221 0.000 1.903 380 A HA -0.290 4.038 4.320 0.014 0.000 0.219 380 A C 2.367 180.031 177.584 0.133 0.000 1.191 380 A CA 2.131 54.272 52.037 0.172 0.000 0.638 380 A CB -2.080 16.994 19.000 0.123 0.000 0.823 380 A HN 0.195 nan 8.150 nan 0.000 0.451 381 Y N 0.404 120.717 120.300 0.022 0.000 2.114 381 Y HA -0.210 4.348 4.550 0.013 0.000 0.284 381 Y C 2.110 177.980 175.900 -0.051 0.000 1.143 381 Y CA 1.799 59.880 58.100 -0.033 0.000 1.135 381 Y CB -0.398 38.019 38.460 -0.071 0.000 0.980 381 Y HN 0.282 nan 8.280 nan 0.000 0.499 382 I N 0.346 120.870 120.570 -0.076 0.000 2.151 382 I HA -0.390 3.788 4.170 0.014 0.000 0.243 382 I C 2.578 178.678 176.117 -0.028 0.000 1.080 382 I CA 1.999 63.191 61.300 -0.179 0.000 1.339 382 I CB -0.551 37.349 38.000 -0.167 0.000 1.039 382 I HN 0.213 nan 8.210 nan 0.000 0.409 383 K N 1.052 121.584 120.400 0.220 0.000 2.034 383 K HA -0.265 4.064 4.320 0.014 0.000 0.214 383 K C 2.151 178.761 176.600 0.016 0.000 1.051 383 K CA 2.004 58.419 56.287 0.213 0.000 0.931 383 K CB -0.214 32.400 32.500 0.190 0.000 0.715 383 K HN 0.348 nan 8.250 nan 0.000 0.446 384 A N 0.916 123.682 122.820 -0.090 0.000 1.972 384 A HA -0.115 4.214 4.320 0.014 0.000 0.219 384 A C 1.908 179.343 177.584 -0.248 0.000 1.169 384 A CA 1.152 53.096 52.037 -0.156 0.000 0.635 384 A CB -0.355 18.538 19.000 -0.178 0.000 0.810 384 A HN 0.205 nan 8.150 nan 0.000 0.446 385 R N -0.652 119.587 120.500 -0.434 0.000 2.237 385 R HA -0.031 4.318 4.340 0.014 0.000 0.219 385 R C 1.910 178.022 176.300 -0.313 0.000 1.080 385 R CA 0.980 56.733 56.100 -0.577 0.000 0.995 385 R CB -1.421 28.276 30.300 -1.005 0.000 0.875 385 R HN 0.648 nan 8.270 nan 0.000 0.462 386 C N 0.175 119.462 119.300 -0.021 0.000 2.500 386 C HA 0.059 4.527 4.460 0.014 0.000 0.279 386 C C 2.452 177.525 174.990 0.139 0.000 1.288 386 C CA 0.164 59.331 59.018 0.248 0.000 1.710 386 C CB -0.345 27.573 27.740 0.297 0.000 2.052 386 C HN 0.443 nan 8.230 nan 0.000 0.488 387 K N 0.644 121.071 120.400 0.045 0.000 2.113 387 K HA -0.155 4.174 4.320 0.014 0.000 0.208 387 K C 1.815 178.432 176.600 0.028 0.000 1.047 387 K CA 1.125 57.428 56.287 0.026 0.000 0.928 387 K CB -0.246 32.247 32.500 -0.013 0.000 0.716 387 K HN 0.368 nan 8.250 nan 0.000 0.446 388 L N 0.621 121.843 121.223 -0.001 0.000 2.141 388 L HA -0.032 4.317 4.340 0.014 0.000 0.209 388 L C 1.056 177.974 176.870 0.081 0.000 1.094 388 L CA 0.767 55.611 54.840 0.007 0.000 0.763 388 L CB -1.185 40.840 42.059 -0.057 0.000 0.908 388 L HN 0.028 nan 8.230 nan 0.000 0.437 389 A N 0.935 123.848 122.820 0.155 0.000 2.476 389 A HA 0.327 4.655 4.320 0.014 0.000 0.275 389 A C 0.726 178.412 177.584 0.170 0.000 1.133 389 A CA 0.031 52.211 52.037 0.239 0.000 0.797 389 A CB -0.476 18.778 19.000 0.423 0.000 1.081 389 A HN 0.441 nan 8.150 nan 0.000 0.510 390 T N 0.387 115.023 114.554 0.135 0.000 2.952 390 T HA 0.850 5.209 4.350 0.014 0.000 0.286 390 T C 0.440 175.195 174.700 0.092 0.000 1.024 390 T CA 0.013 62.172 62.100 0.098 0.000 1.029 390 T CB 1.546 70.458 68.868 0.074 0.000 1.094 390 T HN 2.471 nan 8.240 nan 0.000 0.515 391 G N 0.175 109.017 108.800 0.070 0.000 2.655 391 G HA2 0.081 4.050 3.960 0.014 0.000 0.680 391 G HA3 0.081 4.050 3.960 0.014 0.000 0.680 391 G C -1.052 173.882 174.900 0.057 0.000 1.302 391 G CA -0.407 44.727 45.100 0.056 0.000 0.872 391 G HN 1.041 nan 8.290 nan 0.000 0.540 392 E N -0.445 119.779 120.200 0.040 0.000 2.210 392 E HA 0.689 5.047 4.350 0.014 0.000 0.266 392 E C 0.424 177.037 176.600 0.021 0.000 0.883 392 E CA -0.080 56.341 56.400 0.035 0.000 0.761 392 E CB 1.473 31.187 29.700 0.023 0.000 1.156 392 E HN 1.548 nan 8.360 nan 0.000 0.412 393 G N 1.301 110.116 108.800 0.025 0.000 2.561 393 G HA2 0.495 4.463 3.960 0.014 0.000 0.310 393 G HA3 0.495 4.463 3.960 0.014 0.000 0.310 393 G C -1.436 173.470 174.900 0.011 0.000 1.292 393 G CA -0.201 44.898 45.100 -0.001 0.000 0.811 393 G HN 0.470 nan 8.290 nan 0.000 0.482 394 S N -1.474 114.215 115.700 -0.019 0.000 2.547 394 S HA 0.445 4.923 4.470 0.014 0.000 0.270 394 S C 0.248 174.837 174.600 -0.017 0.000 1.150 394 S CA 0.160 58.362 58.200 0.004 0.000 0.850 394 S CB 0.664 63.811 63.200 -0.089 0.000 1.118 394 S HN 1.355 nan 8.310 nan 0.000 0.461 395 W N 3.524 124.820 121.300 -0.006 0.000 2.387 395 W HA -0.035 4.633 4.660 0.014 0.000 0.272 395 W C 0.819 177.352 176.519 0.024 0.000 1.224 395 W CA 1.020 58.377 57.345 0.021 0.000 1.210 395 W CB -0.935 28.541 29.460 0.027 0.000 1.125 395 W HN 0.718 nan 8.180 nan 0.000 0.572 396 K N 1.128 120.992 120.400 -0.893 0.000 2.103 396 K HA -0.141 4.188 4.320 0.014 0.000 0.207 396 K C 2.374 178.786 176.600 -0.313 0.000 1.048 396 K CA 2.165 57.956 56.287 -0.827 0.000 0.930 396 K CB -0.343 31.694 32.500 -0.770 0.000 0.716 396 K HN -0.027 nan 8.250 nan 0.000 0.444 397 S N 1.135 116.705 115.700 -0.216 0.000 2.370 397 S HA -0.120 4.359 4.470 0.014 0.000 0.226 397 S C 1.930 176.507 174.600 -0.037 0.000 1.033 397 S CA 1.076 59.210 58.200 -0.109 0.000 1.011 397 S CB -0.194 62.927 63.200 -0.131 0.000 0.852 397 S HN 0.204 nan 8.310 nan 0.000 0.457 398 I N 0.785 121.301 120.570 -0.090 0.000 2.133 398 I HA -0.174 4.005 4.170 0.014 0.000 0.238 398 I C 2.320 178.552 176.117 0.192 0.000 1.074 398 I CA 0.804 62.061 61.300 -0.071 0.000 1.342 398 I CB -0.355 37.526 38.000 -0.198 0.000 1.053 398 I HN 0.242 nan 8.210 nan 0.000 0.404 399 L N 0.583 121.935 121.223 0.215 0.000 1.978 399 L HA -0.289 4.060 4.340 0.014 0.000 0.218 399 L C 2.484 179.462 176.870 0.180 0.000 1.075 399 L CA 2.380 57.365 54.840 0.242 0.000 0.767 399 L CB -1.208 40.912 42.059 0.102 0.000 0.890 399 L HN 0.220 nan 8.230 nan 0.000 0.434 400 T N -0.357 114.253 114.554 0.095 0.000 2.649 400 T HA -0.314 4.045 4.350 0.014 0.000 0.268 400 T C 1.615 176.461 174.700 0.244 0.000 1.036 400 T CA 2.288 64.476 62.100 0.146 0.000 1.157 400 T CB -0.720 68.225 68.868 0.129 0.000 0.861 400 T HN 0.472 nan 8.240 nan 0.000 0.445 401 F N 0.640 120.638 119.950 0.080 0.000 2.113 401 F HA 0.009 4.547 4.527 0.018 0.000 0.297 401 F C 1.834 177.422 175.800 -0.353 0.000 1.103 401 F CA 0.950 58.758 58.000 -0.320 0.000 1.248 401 F CB -0.486 38.198 39.000 -0.526 0.000 0.999 401 F HN 0.076 nan 8.300 nan 0.000 0.475 402 F N 0.941 120.765 119.950 -0.210 0.000 2.134 402 F HA -0.206 4.331 4.527 0.018 0.000 0.299 402 F C 2.229 177.869 175.800 -0.266 0.000 1.097 402 F CA 1.777 59.614 58.000 -0.271 0.000 1.264 402 F CB -1.084 37.884 39.000 -0.053 0.000 1.001 402 F HN -0.016 nan 8.300 nan 0.000 0.479 403 N N -0.925 117.809 118.700 0.058 0.000 2.084 403 N HA -0.251 4.498 4.740 0.014 0.000 0.190 403 N C 1.760 177.214 175.510 -0.094 0.000 1.030 403 N CA 1.312 54.371 53.050 0.016 0.000 0.849 403 N CB -0.850 37.675 38.487 0.063 0.000 1.012 403 N HN 0.296 nan 8.380 nan 0.000 0.423 404 Y N 1.368 121.505 120.300 -0.272 0.000 2.241 404 Y HA -0.174 4.385 4.550 0.014 0.000 0.286 404 Y C 1.588 177.188 175.900 -0.499 0.000 1.166 404 Y CA 1.512 59.408 58.100 -0.341 0.000 1.203 404 Y CB -0.057 38.150 38.460 -0.422 0.000 0.977 404 Y HN 0.117 nan 8.280 nan 0.000 0.529 405 Q N 0.770 120.132 119.800 -0.729 0.000 2.403 405 Q HA -0.004 4.344 4.340 0.014 0.000 0.203 405 Q C -0.220 175.533 176.000 -0.412 0.000 0.932 405 Q CA 0.480 55.807 55.803 -0.792 0.000 0.945 405 Q CB -0.325 27.650 28.738 -1.272 0.000 1.045 405 Q HN 0.577 nan 8.270 nan 0.000 0.511 406 N N 0.428 118.960 118.700 -0.281 0.000 2.726 406 N HA -0.194 4.554 4.740 0.014 0.000 0.253 406 N C -0.931 174.568 175.510 -0.018 0.000 1.059 406 N CA 0.695 53.667 53.050 -0.130 0.000 0.701 406 N CB -1.478 36.924 38.487 -0.141 0.000 0.899 406 N HN 0.306 nan 8.380 nan 0.000 0.548 407 I N 0.500 121.102 120.570 0.052 0.000 2.500 407 I HA 0.120 4.298 4.170 0.014 0.000 0.286 407 I C 0.314 176.524 176.117 0.155 0.000 1.063 407 I CA -0.599 60.806 61.300 0.175 0.000 1.062 407 I CB 1.820 40.045 38.000 0.375 0.000 1.223 407 I HN -0.059 nan 8.210 nan 0.000 0.435 408 E N 4.866 125.140 120.200 0.123 0.000 2.406 408 E HA -0.039 4.319 4.350 0.014 0.000 0.258 408 E C 0.849 177.501 176.600 0.087 0.000 1.043 408 E CA -0.174 56.283 56.400 0.095 0.000 0.929 408 E CB 1.185 30.932 29.700 0.077 0.000 0.969 408 E HN 0.448 nan 8.360 nan 0.000 0.462 409 L N 5.561 126.827 121.223 0.071 0.000 2.021 409 L HA -0.263 4.086 4.340 0.014 0.000 0.215 409 L C 1.945 178.847 176.870 0.053 0.000 1.074 409 L CA 1.720 56.585 54.840 0.041 0.000 0.760 409 L CB -0.387 41.748 42.059 0.125 0.000 0.889 409 L HN 0.784 nan 8.230 nan 0.000 0.433 410 I N -1.302 119.301 120.570 0.054 0.000 2.300 410 I HA -0.418 3.761 4.170 0.014 0.000 0.252 410 I C 1.986 178.134 176.117 0.052 0.000 1.119 410 I CA 2.010 63.331 61.300 0.036 0.000 1.384 410 I CB -0.188 37.831 38.000 0.031 0.000 1.062 410 I HN 0.413 nan 8.210 nan 0.000 0.426 411 T N 0.592 115.205 114.554 0.098 0.000 2.777 411 T HA -0.202 4.157 4.350 0.014 0.000 0.266 411 T C 1.480 176.340 174.700 0.266 0.000 1.040 411 T CA 1.655 63.857 62.100 0.170 0.000 1.141 411 T CB -0.420 68.586 68.868 0.230 0.000 0.868 411 T HN 0.481 nan 8.240 nan 0.000 0.444 412 F N 1.231 121.187 119.950 0.010 0.000 2.367 412 F HA 0.210 4.747 4.527 0.016 0.000 0.298 412 F C 1.715 177.482 175.800 -0.056 0.000 1.094 412 F CA 0.243 58.122 58.000 -0.202 0.000 1.409 412 F CB -0.397 38.019 39.000 -0.973 0.000 1.064 412 F HN 0.088 nan 8.300 nan 0.000 0.528 413 I N 0.140 120.581 120.570 -0.216 0.000 2.193 413 I HA -0.265 3.914 4.170 0.014 0.000 0.240 413 I C 2.258 178.285 176.117 -0.151 0.000 1.084 413 I CA 0.966 62.137 61.300 -0.214 0.000 1.365 413 I CB -0.650 37.306 38.000 -0.073 0.000 1.064 413 I HN 0.082 nan 8.210 nan 0.000 0.410 414 N N 1.080 119.746 118.700 -0.056 0.000 2.205 414 N HA -0.167 4.582 4.740 0.014 0.000 0.186 414 N C 1.808 177.318 175.510 -0.000 0.000 1.015 414 N CA 1.685 54.725 53.050 -0.016 0.000 0.862 414 N CB -0.079 38.416 38.487 0.013 0.000 0.986 414 N HN 0.376 nan 8.380 nan 0.000 0.429 415 A N 0.775 123.604 122.820 0.015 0.000 1.872 415 A HA -0.047 4.282 4.320 0.014 0.000 0.214 415 A C 2.248 179.848 177.584 0.027 0.000 1.187 415 A CA 0.681 52.764 52.037 0.077 0.000 0.614 415 A CB -0.732 18.442 19.000 0.290 0.000 0.826 415 A HN 0.229 nan 8.150 nan 0.000 0.442 416 L N 0.053 121.158 121.223 -0.198 0.000 2.191 416 L HA -0.147 4.201 4.340 0.014 0.000 0.212 416 L C 2.290 179.217 176.870 0.094 0.000 1.103 416 L CA 2.350 57.089 54.840 -0.168 0.000 0.769 416 L CB -0.391 41.328 42.059 -0.567 0.000 0.908 416 L HN 0.501 nan 8.230 nan 0.000 0.438 417 K N -0.762 119.655 120.400 0.029 0.000 1.978 417 K HA -0.203 4.125 4.320 0.014 0.000 0.214 417 K C 1.903 178.558 176.600 0.092 0.000 1.049 417 K CA 1.961 58.281 56.287 0.054 0.000 0.939 417 K CB -0.228 32.278 32.500 0.009 0.000 0.721 417 K HN 0.229 nan 8.250 nan 0.000 0.441 418 L N -0.049 121.229 121.223 0.092 0.000 2.362 418 L HA -0.073 4.275 4.340 0.014 0.000 0.219 418 L C 1.977 178.937 176.870 0.150 0.000 1.134 418 L CA 1.150 56.044 54.840 0.088 0.000 0.807 418 L CB -0.708 41.391 42.059 0.067 0.000 0.927 418 L HN 0.419 nan 8.230 nan 0.000 0.447 419 W N 0.314 121.615 121.300 0.002 0.000 2.378 419 W HA -0.154 4.514 4.660 0.013 0.000 0.313 419 W C 2.174 178.699 176.519 0.011 0.000 1.197 419 W CA 1.363 58.719 57.345 0.018 0.000 1.304 419 W CB -0.164 29.328 29.460 0.052 0.000 1.148 419 W HN 0.024 nan 8.180 nan 0.000 0.494 420 L N 0.832 122.214 121.223 0.265 0.000 2.127 420 L HA -0.221 4.128 4.340 0.014 0.000 0.211 420 L C 2.247 179.057 176.870 -0.099 0.000 1.089 420 L CA 1.465 56.321 54.840 0.026 0.000 0.757 420 L CB -0.833 41.328 42.059 0.169 0.000 0.899 420 L HN -0.061 nan 8.230 nan 0.000 0.434 421 K N 0.258 120.633 120.400 -0.043 0.000 2.486 421 K HA 0.049 4.377 4.320 0.014 0.000 0.194 421 K C 1.243 177.777 176.600 -0.112 0.000 1.033 421 K CA 0.616 56.864 56.287 -0.066 0.000 1.004 421 K CB -0.069 32.414 32.500 -0.028 0.000 0.798 421 K HN 0.412 nan 8.250 nan 0.000 0.495 422 G N 2.631 111.328 108.800 -0.171 0.000 2.283 422 G HA2 -0.271 3.698 3.960 0.014 0.000 0.280 422 G HA3 -0.271 3.698 3.960 0.014 0.000 0.280 422 G C 0.135 174.941 174.900 -0.157 0.000 1.029 422 G CA 0.038 45.013 45.100 -0.208 0.000 0.840 422 G HN 0.310 nan 8.290 nan 0.000 0.505 423 I N 1.104 121.612 120.570 -0.103 0.000 2.587 423 I HA 0.121 4.299 4.170 0.014 0.000 0.284 423 I C -1.465 174.570 176.117 -0.136 0.000 1.134 423 I CA -1.772 59.471 61.300 -0.095 0.000 1.410 423 I CB 0.544 38.519 38.000 -0.042 0.000 1.392 423 I HN -0.077 nan 8.210 nan 0.000 0.545 424 P HA -0.143 nan 4.420 nan 0.000 0.259 424 P C 0.095 177.298 177.300 -0.163 0.000 1.155 424 P CA 0.667 63.535 63.100 -0.388 0.000 0.759 424 P CB 0.223 31.586 31.700 -0.563 0.000 0.753 425 K N 0.712 121.044 120.400 -0.114 0.000 3.587 425 K HA -0.227 4.101 4.320 0.014 0.000 0.294 425 K C 0.209 176.830 176.600 0.034 0.000 1.279 425 K CA 1.365 57.655 56.287 0.005 0.000 1.004 425 K CB -1.039 31.486 32.500 0.042 0.000 1.276 425 K HN 0.450 nan 8.250 nan 0.000 0.459 426 K N 0.294 120.708 120.400 0.023 0.000 2.896 426 K HA 0.151 4.480 4.320 0.014 0.000 0.210 426 K C 0.299 176.976 176.600 0.129 0.000 1.116 426 K CA -0.060 56.273 56.287 0.076 0.000 1.050 426 K CB 0.335 32.869 32.500 0.057 0.000 0.812 426 K HN 0.153 nan 8.250 nan 0.000 0.462 427 N N -0.136 118.625 118.700 0.102 0.000 2.184 427 N HA 0.046 4.794 4.740 0.014 0.000 0.206 427 N C -1.216 174.444 175.510 0.249 0.000 1.151 427 N CA -0.143 52.950 53.050 0.072 0.000 0.878 427 N CB 0.722 39.166 38.487 -0.072 0.000 1.014 427 N HN 0.163 nan 8.380 nan 0.000 0.512 428 C N 1.083 120.567 119.300 0.307 0.000 2.446 428 C HA 0.579 5.048 4.460 0.014 0.000 0.329 428 C C -1.276 173.866 174.990 0.253 0.000 1.166 428 C CA -0.976 58.230 59.018 0.313 0.000 1.341 428 C CB -0.557 27.294 27.740 0.185 0.000 1.970 428 C HN 0.208 nan 8.230 nan 0.000 0.452 429 L N 5.821 127.184 121.223 0.233 0.000 2.313 429 L HA 0.775 5.123 4.340 0.014 0.000 0.283 429 L C 0.352 177.271 176.870 0.081 0.000 1.013 429 L CA -0.284 54.609 54.840 0.089 0.000 0.816 429 L CB 1.519 43.578 42.059 -0.002 0.000 1.236 429 L HN 0.796 nan 8.230 nan 0.000 0.419 430 A N 3.068 125.876 122.820 -0.021 0.000 2.330 430 A HA 0.788 5.116 4.320 0.014 0.000 0.327 430 A C -1.123 176.360 177.584 -0.168 0.000 1.155 430 A CA -0.292 51.767 52.037 0.037 0.000 0.803 430 A CB 0.523 19.582 19.000 0.098 0.000 1.208 430 A HN 0.553 nan 8.150 nan 0.000 0.477 431 F N 2.982 122.925 119.950 -0.012 0.000 2.311 431 F HA 0.422 4.961 4.527 0.018 0.000 0.371 431 F C 0.102 175.833 175.800 -0.116 0.000 1.083 431 F CA -0.135 57.751 58.000 -0.192 0.000 1.113 431 F CB 0.942 39.696 39.000 -0.410 0.000 1.349 431 F HN 0.372 nan 8.300 nan 0.000 0.470 432 I N 2.131 122.726 120.570 0.041 0.000 2.566 432 I HA 0.851 5.030 4.170 0.014 0.000 0.303 432 I C 0.554 176.740 176.117 0.115 0.000 0.983 432 I CA -0.542 60.800 61.300 0.071 0.000 1.235 432 I CB 1.606 39.617 38.000 0.020 0.000 1.386 432 I HN 0.631 nan 8.210 nan 0.000 0.494 433 G N 4.381 113.252 108.800 0.117 0.000 2.340 433 G HA2 0.265 4.234 3.960 0.014 0.000 0.300 433 G HA3 0.265 4.234 3.960 0.014 0.000 0.300 433 G C -3.344 171.625 174.900 0.115 0.000 1.488 433 G CA -0.867 44.317 45.100 0.141 0.000 0.878 433 G HN 0.258 nan 8.290 nan 0.000 0.618 434 P HA 0.252 nan 4.420 nan 0.000 0.269 434 P C -2.094 175.260 177.300 0.090 0.000 1.215 434 P CA -0.747 62.401 63.100 0.081 0.000 0.780 434 P CB 0.185 31.925 31.700 0.066 0.000 0.898 435 P HA -0.197 nan 4.420 nan 0.000 0.266 435 P C -0.151 177.198 177.300 0.082 0.000 1.186 435 P CA 0.664 63.810 63.100 0.076 0.000 0.767 435 P CB 0.122 31.859 31.700 0.062 0.000 0.820 436 N N -0.399 118.352 118.700 0.084 0.000 2.783 436 N HA -0.114 4.635 4.740 0.014 0.000 0.247 436 N C 0.373 175.956 175.510 0.121 0.000 1.089 436 N CA 1.397 54.501 53.050 0.090 0.000 0.690 436 N CB -1.780 36.752 38.487 0.075 0.000 0.991 436 N HN 0.688 nan 8.380 nan 0.000 0.552 437 T N -4.054 110.595 114.554 0.158 0.000 3.129 437 T HA 0.464 4.823 4.350 0.014 0.000 0.267 437 T C 1.197 176.092 174.700 0.325 0.000 1.018 437 T CA 0.709 62.936 62.100 0.211 0.000 0.903 437 T CB 0.831 69.839 68.868 0.233 0.000 1.067 437 T HN 0.641 nan 8.240 nan 0.000 0.549 438 G N 1.875 110.818 108.800 0.238 0.000 2.143 438 G HA2 -0.304 3.664 3.960 0.014 0.000 0.249 438 G HA3 -0.304 3.664 3.960 0.014 0.000 0.249 438 G C 0.785 175.768 174.900 0.138 0.000 0.981 438 G CA 0.494 45.694 45.100 0.166 0.000 0.665 438 G HN 0.561 nan 8.290 nan 0.000 0.528 439 K N 0.464 120.962 120.400 0.163 0.000 1.973 439 K HA -0.005 4.324 4.320 0.014 0.000 0.212 439 K C 2.740 179.243 176.600 -0.162 0.000 1.047 439 K CA 1.700 57.966 56.287 -0.036 0.000 0.937 439 K CB -0.384 32.131 32.500 0.026 0.000 0.721 439 K HN 0.305 nan 8.250 nan 0.000 0.440 440 S N 1.483 117.138 115.700 -0.075 0.000 2.353 440 S HA -0.213 4.266 4.470 0.014 0.000 0.222 440 S C 1.833 176.362 174.600 -0.118 0.000 1.035 440 S CA 1.395 59.547 58.200 -0.080 0.000 1.025 440 S CB -0.298 62.885 63.200 -0.029 0.000 0.902 440 S HN 0.291 nan 8.310 nan 0.000 0.440 441 M N 1.200 120.733 119.600 -0.112 0.000 2.204 441 M HA -0.217 4.272 4.480 0.014 0.000 0.255 441 M C 2.100 178.271 176.300 -0.215 0.000 1.073 441 M CA 1.919 57.127 55.300 -0.153 0.000 1.084 441 M CB -0.985 31.501 32.600 -0.191 0.000 1.289 441 M HN 0.388 nan 8.290 nan 0.000 0.419 442 L N 0.368 121.394 121.223 -0.329 0.000 1.961 442 L HA -0.175 4.174 4.340 0.014 0.000 0.209 442 L C 2.650 179.356 176.870 -0.274 0.000 1.075 442 L CA 2.130 56.748 54.840 -0.371 0.000 0.749 442 L CB -1.388 40.334 42.059 -0.562 0.000 0.890 442 L HN 0.545 nan 8.230 nan 0.000 0.433 443 C N 0.109 119.150 119.300 -0.431 0.000 2.318 443 C HA -0.303 4.166 4.460 0.014 0.000 0.272 443 C C 2.573 177.487 174.990 -0.128 0.000 1.156 443 C CA 1.721 60.551 59.018 -0.314 0.000 1.783 443 C CB -1.674 25.906 27.740 -0.267 0.000 2.023 443 C HN 0.730 nan 8.230 nan 0.000 0.437 444 N N 0.789 119.441 118.700 -0.079 0.000 2.021 444 N HA -0.191 4.558 4.740 0.014 0.000 0.198 444 N C 1.951 177.496 175.510 0.058 0.000 1.041 444 N CA 2.548 55.599 53.050 0.003 0.000 0.862 444 N CB -0.302 38.191 38.487 0.010 0.000 1.048 444 N HN 0.741 nan 8.380 nan 0.000 0.427 445 S N 0.708 116.446 115.700 0.064 0.000 2.369 445 S HA -0.229 4.250 4.470 0.014 0.000 0.225 445 S C 1.957 176.643 174.600 0.143 0.000 1.043 445 S CA 1.438 59.751 58.200 0.188 0.000 1.074 445 S CB -0.927 62.449 63.200 0.294 0.000 0.962 445 S HN 0.350 nan 8.310 nan 0.000 0.433 446 L N 0.798 121.965 121.223 -0.093 0.000 2.187 446 L HA 0.054 4.402 4.340 0.014 0.000 0.213 446 L C 2.181 178.944 176.870 -0.178 0.000 1.100 446 L CA 1.465 55.908 54.840 -0.663 0.000 0.765 446 L CB -0.577 40.994 42.059 -0.813 0.000 0.904 446 L HN 0.326 nan 8.230 nan 0.000 0.437 447 I N -0.971 119.587 120.570 -0.020 0.000 2.333 447 I HA -0.217 3.962 4.170 0.014 0.000 0.246 447 I C 2.511 178.675 176.117 0.079 0.000 1.106 447 I CA 1.227 62.562 61.300 0.058 0.000 1.411 447 I CB -1.276 36.760 38.000 0.059 0.000 1.082 447 I HN 0.482 nan 8.210 nan 0.000 0.420 448 H N 0.663 119.760 119.070 0.045 0.000 2.290 448 H HA -0.272 4.290 4.556 0.010 0.000 0.298 448 H C 2.238 177.615 175.328 0.082 0.000 1.087 448 H CA 2.070 58.158 56.048 0.067 0.000 1.291 448 H CB -0.566 29.252 29.762 0.093 0.000 1.369 448 H HN 0.242 nan 8.280 nan 0.000 0.492 449 F N 1.352 121.429 119.950 0.211 0.000 2.120 449 F HA -0.189 4.345 4.527 0.012 0.000 0.300 449 F C 2.308 178.133 175.800 0.041 0.000 1.095 449 F CA 1.346 59.444 58.000 0.162 0.000 1.249 449 F CB -0.648 38.419 39.000 0.113 0.000 0.995 449 F HN 0.111 nan 8.300 nan 0.000 0.480 450 L N 0.052 121.187 121.223 -0.147 0.000 2.478 450 L HA 0.159 4.508 4.340 0.014 0.000 0.223 450 L C 1.620 178.451 176.870 -0.066 0.000 1.140 450 L CA 0.637 55.372 54.840 -0.175 0.000 0.842 450 L CB -1.040 41.072 42.059 0.089 0.000 0.953 450 L HN 0.428 nan 8.230 nan 0.000 0.452 451 G N 0.425 109.156 108.800 -0.115 0.000 2.246 451 G HA2 -0.211 3.757 3.960 0.014 0.000 0.273 451 G HA3 -0.211 3.757 3.960 0.014 0.000 0.273 451 G C 0.456 175.337 174.900 -0.032 0.000 1.055 451 G CA 0.003 45.040 45.100 -0.105 0.000 0.851 451 G HN 0.507 nan 8.290 nan 0.000 0.500 452 G N -0.558 108.229 108.800 -0.021 0.000 2.528 452 G HA2 0.760 4.729 3.960 0.014 0.000 0.289 452 G HA3 0.760 4.729 3.960 0.014 0.000 0.289 452 G C 0.422 175.308 174.900 -0.023 0.000 1.192 452 G CA 0.631 45.725 45.100 -0.011 0.000 0.921 452 G HN 1.633 nan 8.290 nan 0.000 0.512 453 S N -1.320 114.367 115.700 -0.022 0.000 2.593 453 S HA 0.627 5.106 4.470 0.014 0.000 0.297 453 S C -0.494 174.110 174.600 0.007 0.000 1.112 453 S CA -0.717 57.472 58.200 -0.017 0.000 1.043 453 S CB 1.852 65.032 63.200 -0.035 0.000 1.054 453 S HN 0.589 nan 8.310 nan 0.000 0.516 454 V N 3.310 123.235 119.914 0.019 0.000 2.383 454 V HA 0.354 4.483 4.120 0.014 0.000 0.275 454 V C 0.092 176.223 176.094 0.061 0.000 1.036 454 V CA -0.767 61.560 62.300 0.045 0.000 0.889 454 V CB 0.582 32.435 31.823 0.050 0.000 0.985 454 V HN 0.809 nan 8.190 nan 0.000 0.459 455 L N 3.284 124.560 121.223 0.088 0.000 2.395 455 L HA 0.422 4.770 4.340 0.014 0.000 0.269 455 L C 0.636 177.666 176.870 0.267 0.000 1.133 455 L CA 0.151 55.075 54.840 0.140 0.000 0.812 455 L CB 1.366 43.501 42.059 0.126 0.000 1.125 455 L HN 0.664 nan 8.230 nan 0.000 0.452 456 S N 1.509 117.420 115.700 0.352 0.000 2.269 456 S HA 0.172 4.651 4.470 0.014 0.000 0.194 456 S C 0.719 175.516 174.600 0.328 0.000 1.547 456 S CA -0.656 57.719 58.200 0.291 0.000 1.186 456 S CB -0.101 63.199 63.200 0.166 0.000 1.069 456 S HN 0.543 nan 8.310 nan 0.000 0.473 457 F N 4.231 124.298 119.950 0.196 0.000 2.244 457 F HA -0.279 4.254 4.527 0.010 0.000 0.301 457 F C 2.045 177.774 175.800 -0.119 0.000 1.050 457 F CA 1.779 59.703 58.000 -0.126 0.000 1.345 457 F CB -0.291 38.629 39.000 -0.134 0.000 1.070 457 F HN 0.681 nan 8.300 nan 0.000 0.519 458 A N -0.352 122.377 122.820 -0.152 0.000 2.125 458 A HA -0.160 4.168 4.320 0.014 0.000 0.219 458 A C 1.759 179.150 177.584 -0.322 0.000 1.156 458 A CA 1.611 53.516 52.037 -0.220 0.000 0.671 458 A CB -0.595 18.361 19.000 -0.073 0.000 0.794 458 A HN 0.529 nan 8.150 nan 0.000 0.459 459 N N -0.344 118.184 118.700 -0.287 0.000 2.236 459 N HA -0.030 4.719 4.740 0.014 0.000 0.196 459 N C 1.175 176.372 175.510 -0.522 0.000 1.114 459 N CA 0.560 53.451 53.050 -0.264 0.000 0.859 459 N CB -0.335 38.149 38.487 -0.005 0.000 0.982 459 N HN 0.847 nan 8.380 nan 0.000 0.493 460 H N 1.155 119.570 119.070 -1.092 0.000 2.518 460 H HA -0.022 4.541 4.556 0.012 0.000 0.294 460 H C 0.864 175.681 175.328 -0.853 0.000 1.083 460 H CA 0.917 55.913 56.048 -1.754 0.000 1.264 460 H CB 0.005 28.389 29.762 -2.295 0.000 1.370 460 H HN 0.119 nan 8.280 nan 0.000 0.560 461 K N 0.924 120.640 120.400 -1.139 0.000 2.280 461 K HA -0.046 4.283 4.320 0.014 0.000 0.202 461 K C 1.001 177.430 176.600 -0.285 0.000 1.047 461 K CA 0.809 56.697 56.287 -0.665 0.000 0.942 461 K CB 0.131 32.298 32.500 -0.554 0.000 0.739 461 K HN 0.165 nan 8.250 nan 0.000 0.457 462 S N 1.250 116.832 115.700 -0.197 0.000 2.442 462 S HA 0.057 4.535 4.470 0.014 0.000 0.297 462 S C 0.738 175.418 174.600 0.134 0.000 1.131 462 S CA -0.952 57.252 58.200 0.007 0.000 1.092 462 S CB 0.721 63.955 63.200 0.057 0.000 0.998 462 S HN 0.369 nan 8.310 nan 0.000 0.478 463 H N 4.233 123.248 119.070 -0.091 0.000 2.566 463 H HA 0.102 4.667 4.556 0.015 0.000 0.277 463 H C -0.181 175.094 175.328 -0.088 0.000 1.046 463 H CA 0.134 56.152 56.048 -0.050 0.000 1.172 463 H CB -0.538 29.099 29.762 -0.210 0.000 1.319 463 H HN 0.618 nan 8.280 nan 0.000 0.621 464 F N 0.421 120.273 119.950 -0.163 0.000 2.678 464 F HA 0.111 4.646 4.527 0.013 0.000 0.305 464 F C 1.787 177.573 175.800 -0.023 0.000 1.090 464 F CA -1.200 56.672 58.000 -0.214 0.000 1.272 464 F CB -0.203 38.650 39.000 -0.245 0.000 1.060 464 F HN 0.334 nan 8.300 nan 0.000 0.576 465 W N 0.236 121.557 121.300 0.036 0.000 2.436 465 W HA -0.038 4.628 4.660 0.009 0.000 0.284 465 W C 0.722 177.262 176.519 0.036 0.000 1.225 465 W CA 0.826 58.185 57.345 0.024 0.000 1.271 465 W CB -1.244 28.210 29.460 -0.010 0.000 1.114 465 W HN 0.029 nan 8.180 nan 0.000 0.559 466 L N 1.713 122.548 121.223 -0.648 0.000 2.599 466 L HA 0.127 4.476 4.340 0.014 0.000 0.230 466 L C 2.822 179.530 176.870 -0.271 0.000 1.141 466 L CA 0.377 54.830 54.840 -0.645 0.000 0.877 466 L CB -0.969 40.684 42.059 -0.676 0.000 1.009 466 L HN -0.051 nan 8.230 nan 0.000 0.447 467 A N 0.632 123.371 122.820 -0.136 0.000 1.915 467 A HA -0.303 4.026 4.320 0.014 0.000 0.220 467 A C 2.521 180.045 177.584 -0.100 0.000 1.198 467 A CA 2.507 54.497 52.037 -0.077 0.000 0.647 467 A CB -0.708 18.259 19.000 -0.055 0.000 0.825 467 A HN 0.467 nan 8.150 nan 0.000 0.456 468 S N 0.375 116.010 115.700 -0.108 0.000 2.381 468 S HA -0.240 4.239 4.470 0.014 0.000 0.230 468 S C 1.643 176.179 174.600 -0.108 0.000 1.052 468 S CA 1.743 59.885 58.200 -0.097 0.000 1.068 468 S CB -0.795 62.352 63.200 -0.088 0.000 0.918 468 S HN 0.541 nan 8.310 nan 0.000 0.448 469 L N 0.770 121.912 121.223 -0.135 0.000 2.450 469 L HA -0.130 4.219 4.340 0.014 0.000 0.225 469 L C 2.176 178.986 176.870 -0.100 0.000 1.145 469 L CA 0.895 55.661 54.840 -0.123 0.000 0.801 469 L CB -0.749 41.225 42.059 -0.140 0.000 0.924 469 L HN 0.377 nan 8.230 nan 0.000 0.447 470 A N -1.722 121.045 122.820 -0.089 0.000 2.387 470 A HA 0.076 4.405 4.320 0.014 0.000 0.234 470 A C 1.018 178.555 177.584 -0.078 0.000 1.253 470 A CA 0.246 52.239 52.037 -0.072 0.000 0.894 470 A CB -0.023 18.945 19.000 -0.054 0.000 0.963 470 A HN 0.274 nan 8.150 nan 0.000 0.508 471 D N -1.279 119.067 120.400 -0.091 0.000 3.050 471 D HA 0.096 4.744 4.640 0.014 0.000 0.281 471 D C 1.143 177.369 176.300 -0.124 0.000 1.246 471 D CA 1.400 55.344 54.000 -0.094 0.000 1.073 471 D CB -0.088 40.664 40.800 -0.081 0.000 1.382 471 D HN 0.342 nan 8.370 nan 0.000 0.433 472 T N -0.694 113.784 114.554 -0.127 0.000 2.856 472 T HA 0.197 4.556 4.350 0.014 0.000 0.306 472 T C 0.983 175.545 174.700 -0.229 0.000 1.062 472 T CA -0.358 61.646 62.100 -0.160 0.000 1.083 472 T CB 1.115 69.915 68.868 -0.114 0.000 0.984 472 T HN -0.156 nan 8.240 nan 0.000 0.542 473 R N 0.809 121.113 120.500 -0.327 0.000 2.276 473 R HA 0.467 4.815 4.340 0.014 0.000 0.196 473 R C 0.577 176.693 176.300 -0.307 0.000 0.961 473 R CA 0.365 56.224 56.100 -0.403 0.000 1.024 473 R CB -0.686 29.189 30.300 -0.708 0.000 0.940 473 R HN 0.851 nan 8.270 nan 0.000 0.480 474 A N 0.172 122.876 122.820 -0.193 0.000 2.540 474 A HA 0.748 5.076 4.320 0.014 0.000 0.297 474 A C -1.368 176.209 177.584 -0.012 0.000 1.056 474 A CA -0.321 51.645 52.037 -0.119 0.000 0.700 474 A CB 1.560 20.552 19.000 -0.013 0.000 1.280 474 A HN 0.143 nan 8.150 nan 0.000 0.398 475 A N 1.728 124.565 122.820 0.028 0.000 2.386 475 A HA 0.920 5.249 4.320 0.014 0.000 0.308 475 A C -1.099 176.549 177.584 0.107 0.000 1.128 475 A CA -0.631 51.431 52.037 0.042 0.000 0.789 475 A CB 1.548 20.549 19.000 0.002 0.000 1.325 475 A HN 2.009 nan 8.150 nan 0.000 0.437 476 L N 1.354 122.625 121.223 0.081 0.000 2.464 476 L HA 0.670 5.019 4.340 0.014 0.000 0.266 476 L C -1.862 175.038 176.870 0.050 0.000 0.965 476 L CA -0.432 54.456 54.840 0.079 0.000 0.833 476 L CB 1.595 43.697 42.059 0.072 0.000 1.296 476 L HN 0.418 nan 8.230 nan 0.000 0.405 477 V N 4.246 124.164 119.914 0.006 0.000 2.294 477 V HA 0.231 4.360 4.120 0.014 0.000 0.272 477 V C -0.331 175.736 176.094 -0.045 0.000 1.027 477 V CA -0.397 61.893 62.300 -0.017 0.000 0.823 477 V CB 1.189 32.923 31.823 -0.149 0.000 1.030 477 V HN 0.765 nan 8.190 nan 0.000 0.457 478 D N 4.490 124.891 120.400 0.001 0.000 2.295 478 D HA 0.193 4.842 4.640 0.014 0.000 0.248 478 D C 0.158 176.453 176.300 -0.008 0.000 1.154 478 D CA 0.314 54.312 54.000 -0.003 0.000 0.857 478 D CB 0.463 41.271 40.800 0.013 0.000 1.117 478 D HN 0.604 nan 8.370 nan 0.000 0.468 479 D N 2.410 122.802 120.400 -0.014 0.000 3.515 479 D HA -0.157 4.492 4.640 0.014 0.000 0.247 479 D C -1.085 175.179 176.300 -0.060 0.000 1.084 479 D CA 0.491 54.488 54.000 -0.005 0.000 1.030 479 D CB -0.615 40.198 40.800 0.022 0.000 0.946 479 D HN 0.480 nan 8.370 nan 0.000 0.420 480 A N 2.157 124.887 122.820 -0.150 0.000 2.362 480 A HA 0.558 4.887 4.320 0.014 0.000 0.276 480 A C 1.130 178.614 177.584 -0.167 0.000 1.153 480 A CA 0.448 52.258 52.037 -0.378 0.000 0.813 480 A CB 0.767 19.139 19.000 -1.048 0.000 1.081 480 A HN 0.436 nan 8.150 nan 0.000 0.507 481 T N -0.166 114.306 114.554 -0.136 0.000 2.891 481 T HA 0.290 4.649 4.350 0.014 0.000 0.294 481 T C 1.074 175.814 174.700 0.067 0.000 1.065 481 T CA -0.019 62.084 62.100 0.005 0.000 0.936 481 T CB 0.192 69.097 68.868 0.062 0.000 1.415 481 T HN 0.597 nan 8.240 nan 0.000 0.572 482 H N -0.198 118.998 119.070 0.210 0.000 2.333 482 H HA 0.107 4.672 4.556 0.015 0.000 0.302 482 H C 2.630 178.082 175.328 0.208 0.000 1.075 482 H CA 1.690 57.916 56.048 0.297 0.000 1.348 482 H CB -0.783 29.146 29.762 0.279 0.000 1.393 482 H HN 0.759 nan 8.280 nan 0.000 0.509 483 A N 0.651 123.628 122.820 0.261 0.000 1.884 483 A HA -0.264 4.065 4.320 0.014 0.000 0.219 483 A C 2.872 180.437 177.584 -0.031 0.000 1.197 483 A CA 1.946 54.089 52.037 0.176 0.000 0.637 483 A CB -1.494 17.639 19.000 0.220 0.000 0.827 483 A HN 0.579 nan 8.150 nan 0.000 0.450 484 C N -1.874 117.218 119.300 -0.346 0.000 2.413 484 C HA -0.181 4.287 4.460 0.014 0.000 0.277 484 C C 2.464 177.273 174.990 -0.300 0.000 1.228 484 C CA 1.271 59.761 59.018 -0.880 0.000 1.731 484 C CB -1.780 25.410 27.740 -0.915 0.000 2.042 484 C HN 0.741 nan 8.230 nan 0.000 0.468 485 W N 0.551 121.741 121.300 -0.184 0.000 2.342 485 W HA -0.119 4.551 4.660 0.017 0.000 0.297 485 W C 2.806 179.231 176.519 -0.158 0.000 1.213 485 W CA 1.683 58.861 57.345 -0.279 0.000 1.251 485 W CB -0.480 28.483 29.460 -0.829 0.000 1.136 485 W HN 0.354 nan 8.180 nan 0.000 0.526 486 R N -0.321 120.308 120.500 0.215 0.000 2.082 486 R HA -0.290 4.059 4.340 0.014 0.000 0.234 486 R C 2.208 178.583 176.300 0.126 0.000 1.136 486 R CA 2.196 58.459 56.100 0.272 0.000 0.935 486 R CB -1.318 29.137 30.300 0.258 0.000 0.842 486 R HN 0.250 nan 8.270 nan 0.000 0.430 487 Y N 0.240 120.498 120.300 -0.070 0.000 2.069 487 Y HA -0.330 4.231 4.550 0.018 0.000 0.278 487 Y C 1.901 177.716 175.900 -0.142 0.000 1.175 487 Y CA 2.340 60.351 58.100 -0.148 0.000 1.134 487 Y CB -0.492 37.850 38.460 -0.197 0.000 0.965 487 Y HN 0.095 nan 8.280 nan 0.000 0.498 488 F N 0.567 120.625 119.950 0.180 0.000 2.065 488 F HA -0.305 4.229 4.527 0.012 0.000 0.298 488 F C 2.676 178.545 175.800 0.114 0.000 1.112 488 F CA 2.232 60.336 58.000 0.173 0.000 1.212 488 F CB -0.867 38.189 39.000 0.093 0.000 0.975 488 F HN 0.227 nan 8.300 nan 0.000 0.476 489 D N -0.628 119.939 120.400 0.280 0.000 2.182 489 D HA -0.158 4.490 4.640 0.014 0.000 0.201 489 D C 1.806 178.138 176.300 0.054 0.000 0.986 489 D CA 1.770 55.894 54.000 0.207 0.000 0.847 489 D CB -0.066 40.895 40.800 0.268 0.000 0.942 489 D HN 0.265 nan 8.370 nan 0.000 0.467 490 T N -1.364 113.106 114.554 -0.139 0.000 2.978 490 T HA 0.022 4.380 4.350 0.014 0.000 0.262 490 T C 1.090 175.504 174.700 -0.476 0.000 1.063 490 T CA 0.725 62.565 62.100 -0.433 0.000 1.140 490 T CB 0.097 68.458 68.868 -0.844 0.000 0.886 490 T HN 0.345 nan 8.240 nan 0.000 0.470 491 Y N -1.036 119.153 120.300 -0.184 0.000 2.723 491 Y HA 0.303 4.861 4.550 0.013 0.000 0.272 491 Y C 0.980 176.859 175.900 -0.036 0.000 1.142 491 Y CA -0.581 57.413 58.100 -0.177 0.000 1.217 491 Y CB 0.496 38.706 38.460 -0.417 0.000 1.391 491 Y HN -0.060 nan 8.280 nan 0.000 0.479 492 L N 1.465 122.794 121.223 0.176 0.000 2.682 492 L HA 0.120 4.469 4.340 0.014 0.000 0.240 492 L C 1.607 178.634 176.870 0.263 0.000 1.178 492 L CA 0.637 55.612 54.840 0.225 0.000 0.970 492 L CB -1.139 41.050 42.059 0.217 0.000 1.179 492 L HN 0.173 nan 8.230 nan 0.000 0.435 493 R N 0.592 121.218 120.500 0.209 0.000 2.091 493 R HA -0.198 4.150 4.340 0.014 0.000 0.238 493 R C 1.788 178.209 176.300 0.203 0.000 1.136 493 R CA 1.762 57.982 56.100 0.201 0.000 0.959 493 R CB -0.450 29.935 30.300 0.141 0.000 0.856 493 R HN 0.704 nan 8.270 nan 0.000 0.437 494 N N 0.310 119.116 118.700 0.176 0.000 2.443 494 N HA -0.128 4.621 4.740 0.014 0.000 0.184 494 N C 1.639 177.278 175.510 0.216 0.000 1.037 494 N CA 0.833 54.002 53.050 0.199 0.000 0.896 494 N CB -0.036 38.526 38.487 0.126 0.000 0.959 494 N HN 0.139 nan 8.380 nan 0.000 0.442 495 A N 1.673 124.610 122.820 0.194 0.000 1.859 495 A HA 0.137 4.465 4.320 0.014 0.000 0.212 495 A C 2.198 179.878 177.584 0.159 0.000 1.238 495 A CA 0.295 52.433 52.037 0.168 0.000 0.613 495 A CB -0.818 18.298 19.000 0.193 0.000 0.904 495 A HN 0.191 nan 8.150 nan 0.000 0.457 496 L N 0.126 121.482 121.223 0.221 0.000 2.089 496 L HA -0.279 4.069 4.340 0.014 0.000 0.213 496 L C 1.922 178.859 176.870 0.112 0.000 1.079 496 L CA 1.579 56.527 54.840 0.181 0.000 0.758 496 L CB -0.643 41.554 42.059 0.229 0.000 0.891 496 L HN 0.346 nan 8.230 nan 0.000 0.433 497 D N -0.059 120.415 120.400 0.122 0.000 2.218 497 D HA -0.086 4.563 4.640 0.014 0.000 0.204 497 D C 1.670 177.863 176.300 -0.178 0.000 0.976 497 D CA 1.377 55.399 54.000 0.036 0.000 0.853 497 D CB -0.096 40.844 40.800 0.233 0.000 0.939 497 D HN 0.446 nan 8.370 nan 0.000 0.481 498 G N -0.560 108.182 108.800 -0.097 0.000 2.142 498 G HA2 -0.276 3.693 3.960 0.014 0.000 0.225 498 G HA3 -0.276 3.693 3.960 0.014 0.000 0.225 498 G C -0.097 174.676 174.900 -0.211 0.000 1.015 498 G CA -0.041 44.959 45.100 -0.167 0.000 0.716 498 G HN 0.238 nan 8.290 nan 0.000 0.508 499 Y N 0.646 120.950 120.300 0.006 0.000 2.418 499 Y HA 0.570 5.129 4.550 0.015 0.000 0.327 499 Y C -1.479 174.418 175.900 -0.005 0.000 1.309 499 Y CA -2.041 56.059 58.100 0.001 0.000 1.423 499 Y CB 0.747 39.214 38.460 0.011 0.000 1.423 499 Y HN 0.003 nan 8.280 nan 0.000 0.532 500 P HA 0.130 nan 4.420 nan 0.000 0.268 500 P C -0.991 176.357 177.300 0.081 0.000 1.205 500 P CA 0.196 63.352 63.100 0.094 0.000 0.771 500 P CB 1.180 32.923 31.700 0.072 0.000 0.858 501 V N -0.015 119.927 119.914 0.047 0.000 3.049 501 V HA 0.604 4.732 4.120 0.014 0.000 0.309 501 V C -0.659 175.446 176.094 0.019 0.000 1.148 501 V CA -0.931 61.392 62.300 0.039 0.000 0.990 501 V CB 2.020 33.869 31.823 0.044 0.000 1.039 501 V HN 0.534 nan 8.190 nan 0.000 0.430 502 S N 4.459 120.170 115.700 0.018 0.000 2.430 502 S HA 0.670 5.148 4.470 0.014 0.000 0.289 502 S C -0.495 174.111 174.600 0.011 0.000 1.143 502 S CA -0.654 57.555 58.200 0.014 0.000 1.067 502 S CB -0.042 63.168 63.200 0.016 0.000 0.964 502 S HN 0.654 nan 8.310 nan 0.000 0.485 503 I N 4.507 125.080 120.570 0.005 0.000 2.354 503 I HA 0.405 4.583 4.170 0.014 0.000 0.292 503 I C 0.188 176.322 176.117 0.029 0.000 0.989 503 I CA -0.748 60.551 61.300 -0.002 0.000 1.188 503 I CB 1.514 39.498 38.000 -0.028 0.000 1.342 503 I HN 0.590 nan 8.210 nan 0.000 0.457 504 D N 6.803 127.230 120.400 0.046 0.000 2.210 504 D HA 0.449 5.098 4.640 0.014 0.000 0.249 504 D C 0.011 176.445 176.300 0.223 0.000 1.078 504 D CA -0.234 53.830 54.000 0.106 0.000 0.875 504 D CB 1.674 42.486 40.800 0.020 0.000 1.175 504 D HN 0.359 nan 8.370 nan 0.000 0.440 505 R N 1.541 122.193 120.500 0.252 0.000 2.744 505 R HA 0.333 4.682 4.340 0.014 0.000 0.279 505 R C -0.100 176.097 176.300 -0.172 0.000 0.977 505 R CA -0.884 55.239 56.100 0.040 0.000 0.906 505 R CB 2.377 32.653 30.300 -0.040 0.000 1.197 505 R HN 0.143 nan 8.270 nan 0.000 0.463 506 K N 2.117 121.998 120.400 -0.865 0.000 2.382 506 K HA 0.030 4.359 4.320 0.014 0.000 0.275 506 K C 0.015 176.325 176.600 -0.483 0.000 1.009 506 K CA -0.120 55.545 56.287 -1.036 0.000 0.970 506 K CB 0.286 31.993 32.500 -1.322 0.000 0.934 506 K HN 0.707 nan 8.250 nan 0.000 0.479 507 H N -0.999 118.000 119.070 -0.119 0.000 4.912 507 H HA -0.223 4.342 4.556 0.014 0.000 0.092 507 H C -0.024 175.295 175.328 -0.015 0.000 0.587 507 H CA 1.821 57.838 56.048 -0.051 0.000 1.168 507 H CB -0.928 28.788 29.762 -0.076 0.000 0.574 507 H HN 0.568 nan 8.280 nan 0.000 0.652 508 K N 1.121 121.570 120.400 0.082 0.000 2.488 508 K HA 0.747 5.076 4.320 0.014 0.000 0.255 508 K C 0.601 177.246 176.600 0.075 0.000 1.036 508 K CA 0.098 56.423 56.287 0.064 0.000 0.990 508 K CB 1.037 33.550 32.500 0.022 0.000 1.304 508 K HN 0.215 nan 8.250 nan 0.000 0.505 509 A N 0.196 123.055 122.820 0.064 0.000 2.299 509 A HA 0.667 4.996 4.320 0.014 0.000 0.332 509 A C -0.547 177.074 177.584 0.062 0.000 1.131 509 A CA -0.626 51.451 52.037 0.067 0.000 0.844 509 A CB 0.889 19.921 19.000 0.053 0.000 1.251 509 A HN 0.704 nan 8.150 nan 0.000 0.486 510 A N -0.459 122.398 122.820 0.062 0.000 2.567 510 A HA 0.446 4.775 4.320 0.014 0.000 0.236 510 A C 0.083 177.688 177.584 0.035 0.000 1.088 510 A CA 0.850 52.919 52.037 0.052 0.000 0.776 510 A CB -0.481 18.545 19.000 0.043 0.000 1.033 510 A HN 1.955 nan 8.150 nan 0.000 0.513 511 V N -0.190 119.739 119.914 0.026 0.000 2.697 511 V HA 0.463 4.592 4.120 0.014 0.000 0.300 511 V C -0.530 175.569 176.094 0.008 0.000 1.115 511 V CA -0.563 61.745 62.300 0.014 0.000 0.912 511 V CB 1.093 32.920 31.823 0.006 0.000 1.024 511 V HN 0.946 nan 8.190 nan 0.000 0.431 512 Q N 3.501 123.306 119.800 0.008 0.000 2.509 512 Q HA 0.670 5.019 4.340 0.014 0.000 0.230 512 Q C -1.116 174.886 176.000 0.003 0.000 1.089 512 Q CA -0.386 55.422 55.803 0.008 0.000 0.901 512 Q CB 1.221 29.966 28.738 0.011 0.000 1.208 512 Q HN 0.817 nan 8.270 nan 0.000 0.529 513 I N 1.646 122.214 120.570 -0.004 0.000 2.846 513 I HA 0.360 4.539 4.170 0.014 0.000 0.307 513 I C -0.995 175.115 176.117 -0.012 0.000 1.053 513 I CA -1.126 60.166 61.300 -0.014 0.000 1.050 513 I CB 1.876 39.858 38.000 -0.031 0.000 1.239 513 I HN 0.427 nan 8.210 nan 0.000 0.439 514 K N 4.837 125.225 120.400 -0.019 0.000 2.416 514 K HA 0.468 4.797 4.320 0.014 0.000 0.283 514 K C -0.389 176.183 176.600 -0.047 0.000 1.037 514 K CA -0.179 56.097 56.287 -0.019 0.000 0.995 514 K CB 0.392 32.870 32.500 -0.037 0.000 0.938 514 K HN 0.768 nan 8.250 nan 0.000 0.475 515 A N 6.902 129.705 122.820 -0.028 0.000 2.546 515 A HA 0.186 4.515 4.320 0.014 0.000 0.243 515 A C -2.044 175.483 177.584 -0.094 0.000 1.063 515 A CA -0.990 51.021 52.037 -0.044 0.000 0.757 515 A CB -0.247 18.754 19.000 0.001 0.000 0.991 515 A HN 0.653 nan 8.150 nan 0.000 0.503 516 P HA 0.315 nan 4.420 nan 0.000 0.279 516 P C -2.793 174.369 177.300 -0.231 0.000 1.282 516 P CA -1.808 61.172 63.100 -0.199 0.000 0.788 516 P CB -0.491 31.088 31.700 -0.202 0.000 1.139 517 P HA 0.202 nan 4.420 nan 0.000 0.268 517 P C -0.437 176.798 177.300 -0.107 0.000 1.204 517 P CA 0.635 63.379 63.100 -0.592 0.000 0.768 517 P CB 0.286 30.986 31.700 -1.667 0.000 0.842 518 L N 3.700 125.049 121.223 0.211 0.000 2.334 518 L HA 0.519 4.868 4.340 0.014 0.000 0.276 518 L C -0.404 176.753 176.870 0.478 0.000 1.014 518 L CA -0.772 54.246 54.840 0.296 0.000 0.815 518 L CB 1.193 43.334 42.059 0.136 0.000 1.268 518 L HN 0.184 nan 8.230 nan 0.000 0.428 519 L N 3.783 125.189 121.223 0.305 0.000 2.381 519 L HA 0.665 5.013 4.340 0.014 0.000 0.274 519 L C -1.142 175.794 176.870 0.110 0.000 0.988 519 L CA -0.707 54.273 54.840 0.232 0.000 0.824 519 L CB 2.260 44.432 42.059 0.189 0.000 1.263 519 L HN 0.276 nan 8.230 nan 0.000 0.410 520 V N 0.853 120.835 119.914 0.113 0.000 2.789 520 V HA 0.658 4.787 4.120 0.014 0.000 0.311 520 V C -0.102 176.069 176.094 0.129 0.000 1.073 520 V CA -0.620 61.687 62.300 0.011 0.000 0.921 520 V CB 2.318 34.063 31.823 -0.131 0.000 1.009 520 V HN 0.842 nan 8.190 nan 0.000 0.426 521 T N -0.248 114.347 114.554 0.069 0.000 2.887 521 T HA 0.867 5.226 4.350 0.014 0.000 0.288 521 T C -0.554 174.211 174.700 0.108 0.000 1.021 521 T CA -0.675 61.490 62.100 0.108 0.000 1.000 521 T CB 1.878 70.771 68.868 0.041 0.000 1.034 521 T HN 0.996 nan 8.240 nan 0.000 0.467 522 S N 0.389 116.181 115.700 0.154 0.000 2.578 522 S HA 0.359 4.838 4.470 0.014 0.000 0.272 522 S C -0.242 174.439 174.600 0.136 0.000 1.145 522 S CA -0.832 57.478 58.200 0.183 0.000 0.835 522 S CB 0.950 64.406 63.200 0.425 0.000 1.104 522 S HN 0.836 nan 8.310 nan 0.000 0.458 523 N N 0.891 119.656 118.700 0.108 0.000 2.373 523 N HA 0.218 4.967 4.740 0.014 0.000 0.181 523 N C -0.190 175.347 175.510 0.046 0.000 1.082 523 N CA 0.353 53.447 53.050 0.073 0.000 0.885 523 N CB 0.261 38.786 38.487 0.063 0.000 0.977 523 N HN 0.431 nan 8.380 nan 0.000 0.462 524 I N 0.928 121.519 120.570 0.036 0.000 2.353 524 I HA 0.041 4.220 4.170 0.014 0.000 0.293 524 I C -0.100 175.938 176.117 -0.131 0.000 0.992 524 I CA -0.477 60.787 61.300 -0.061 0.000 1.268 524 I CB 1.375 39.264 38.000 -0.185 0.000 1.387 524 I HN -0.118 nan 8.210 nan 0.000 0.478 525 D N 6.270 126.607 120.400 -0.105 0.000 2.564 525 D HA 0.080 4.729 4.640 0.014 0.000 0.226 525 D C 1.297 177.490 176.300 -0.178 0.000 1.149 525 D CA -0.259 53.658 54.000 -0.137 0.000 0.994 525 D CB 0.759 41.514 40.800 -0.075 0.000 1.029 525 D HN 0.402 nan 8.370 nan 0.000 0.517 526 V N 1.199 120.877 119.914 -0.393 0.000 2.636 526 V HA -0.277 3.851 4.120 0.014 0.000 0.258 526 V C 1.814 177.884 176.094 -0.040 0.000 1.092 526 V CA 1.313 63.425 62.300 -0.314 0.000 1.110 526 V CB -0.603 30.666 31.823 -0.924 0.000 0.685 526 V HN 0.340 nan 8.190 nan 0.000 0.481 527 Q N 0.446 120.156 119.800 -0.150 0.000 2.297 527 Q HA 0.121 4.470 4.340 0.014 0.000 0.204 527 Q C 2.299 178.119 176.000 -0.299 0.000 0.962 527 Q CA 1.753 57.401 55.803 -0.257 0.000 0.879 527 Q CB -0.221 28.376 28.738 -0.236 0.000 0.947 527 Q HN 0.791 nan 8.270 nan 0.000 0.462 528 A N 0.723 123.462 122.820 -0.135 0.000 1.859 528 A HA -0.015 4.313 4.320 0.014 0.000 0.212 528 A C 0.784 178.353 177.584 -0.026 0.000 1.238 528 A CA -0.005 51.975 52.037 -0.095 0.000 0.613 528 A CB -0.349 18.614 19.000 -0.061 0.000 0.904 528 A HN 0.192 nan 8.150 nan 0.000 0.457 529 E N 1.519 121.729 120.200 0.017 0.000 2.765 529 E HA -0.044 4.315 4.350 0.014 0.000 0.256 529 E C -0.161 176.445 176.600 0.012 0.000 0.935 529 E CA 0.393 56.786 56.400 -0.012 0.000 0.954 529 E CB 0.258 29.938 29.700 -0.034 0.000 0.908 529 E HN 0.365 nan 8.360 nan 0.000 0.500 530 D N 3.899 124.258 120.400 -0.068 0.000 2.355 530 D HA -0.075 4.574 4.640 0.014 0.000 0.218 530 D C 1.223 177.399 176.300 -0.208 0.000 1.004 530 D CA 0.407 54.363 54.000 -0.073 0.000 0.880 530 D CB 0.170 40.922 40.800 -0.080 0.000 0.911 530 D HN 0.490 nan 8.370 nan 0.000 0.528 531 R N -0.377 119.925 120.500 -0.332 0.000 2.276 531 R HA 0.037 4.386 4.340 0.014 0.000 0.196 531 R C 0.794 176.839 176.300 -0.425 0.000 0.961 531 R CA 0.344 56.184 56.100 -0.434 0.000 1.024 531 R CB -0.336 29.624 30.300 -0.567 0.000 0.940 531 R HN 0.215 nan 8.270 nan 0.000 0.480 532 Y N 0.992 121.215 120.300 -0.129 0.000 2.720 532 Y HA 0.141 4.700 4.550 0.016 0.000 0.277 532 Y C 1.518 177.150 175.900 -0.447 0.000 1.144 532 Y CA -0.967 57.047 58.100 -0.144 0.000 1.221 532 Y CB 0.643 39.041 38.460 -0.104 0.000 1.163 532 Y HN -0.025 nan 8.280 nan 0.000 0.537 533 L N 0.124 121.042 121.223 -0.508 0.000 2.054 533 L HA -0.328 4.020 4.340 0.014 0.000 0.220 533 L C 1.208 177.544 176.870 -0.891 0.000 1.081 533 L CA 2.245 56.506 54.840 -0.966 0.000 0.780 533 L CB -0.788 40.816 42.059 -0.758 0.000 0.893 533 L HN 0.368 nan 8.230 nan 0.000 0.438 534 Y N -1.325 118.826 120.300 -0.249 0.000 2.529 534 Y HA 0.105 4.663 4.550 0.014 0.000 0.290 534 Y C 1.853 177.731 175.900 -0.035 0.000 1.177 534 Y CA -0.329 57.707 58.100 -0.107 0.000 1.305 534 Y CB 0.104 38.546 38.460 -0.030 0.000 1.047 534 Y HN 0.210 nan 8.280 nan 0.000 0.522 535 L N -1.175 120.079 121.223 0.051 0.000 2.567 535 L HA -0.013 4.336 4.340 0.014 0.000 0.225 535 L C 1.517 178.478 176.870 0.151 0.000 1.119 535 L CA 0.421 55.338 54.840 0.129 0.000 0.871 535 L CB -0.316 41.816 42.059 0.122 0.000 1.036 535 L HN 0.479 nan 8.230 nan 0.000 0.459 536 H N -0.281 118.825 119.070 0.060 0.000 2.353 536 H HA -0.121 4.443 4.556 0.014 0.000 0.300 536 H C 2.278 177.623 175.328 0.029 0.000 1.090 536 H CA 1.409 57.464 56.048 0.012 0.000 1.327 536 H CB 0.255 30.010 29.762 -0.012 0.000 1.383 536 H HN 0.350 nan 8.280 nan 0.000 0.508 537 S N 0.345 116.161 115.700 0.193 0.000 2.607 537 S HA 0.055 4.533 4.470 0.014 0.000 0.224 537 S C 1.704 176.372 174.600 0.113 0.000 0.969 537 S CA 0.302 58.582 58.200 0.134 0.000 0.927 537 S CB 0.248 63.530 63.200 0.136 0.000 0.772 537 S HN 0.316 nan 8.310 nan 0.000 0.533 538 R N 0.113 120.688 120.500 0.126 0.000 2.225 538 R HA 0.320 4.669 4.340 0.014 0.000 0.194 538 R C -0.451 175.913 176.300 0.107 0.000 0.949 538 R CA 0.222 56.394 56.100 0.119 0.000 1.088 538 R CB 0.469 30.859 30.300 0.150 0.000 1.106 538 R HN 0.239 nan 8.270 nan 0.000 0.566 539 V N 2.212 122.185 119.914 0.097 0.000 2.383 539 V HA 0.200 4.329 4.120 0.014 0.000 0.275 539 V C -0.154 175.937 176.094 -0.005 0.000 1.036 539 V CA -0.488 61.854 62.300 0.071 0.000 0.889 539 V CB 1.264 33.125 31.823 0.064 0.000 0.985 539 V HN 0.156 nan 8.190 nan 0.000 0.459 540 Q N 2.377 122.162 119.800 -0.024 0.000 2.260 540 Q HA 0.532 4.881 4.340 0.014 0.000 0.242 540 Q C -0.264 175.596 176.000 -0.233 0.000 0.932 540 Q CA 0.012 55.730 55.803 -0.141 0.000 0.891 540 Q CB 1.456 30.117 28.738 -0.128 0.000 1.222 540 Q HN 0.870 nan 8.270 nan 0.000 0.453 541 T N 2.129 116.450 114.554 -0.388 0.000 2.893 541 T HA 0.601 4.960 4.350 0.014 0.000 0.291 541 T C -1.461 172.846 174.700 -0.655 0.000 1.028 541 T CA -0.387 61.478 62.100 -0.392 0.000 0.995 541 T CB 0.554 69.277 68.868 -0.241 0.000 1.051 541 T HN 0.332 nan 8.240 nan 0.000 0.470 542 F N 2.202 121.972 119.950 -0.300 0.000 2.577 542 F HA 0.429 4.965 4.527 0.014 0.000 0.344 542 F C 0.551 176.308 175.800 -0.072 0.000 1.145 542 F CA -1.006 56.868 58.000 -0.210 0.000 0.996 542 F CB 1.240 39.913 39.000 -0.546 0.000 1.248 542 F HN 0.216 nan 8.300 nan 0.000 0.447 543 R N 2.763 123.408 120.500 0.242 0.000 2.389 543 R HA 0.389 4.738 4.340 0.014 0.000 0.295 543 R C -1.360 175.299 176.300 0.598 0.000 1.075 543 R CA -0.190 56.071 56.100 0.268 0.000 1.005 543 R CB 0.666 31.048 30.300 0.137 0.000 0.987 543 R HN 0.278 nan 8.270 nan 0.000 0.452 544 F N 2.388 122.394 119.950 0.093 0.000 2.434 544 F HA 0.244 4.778 4.527 0.012 0.000 0.367 544 F C 0.882 176.688 175.800 0.011 0.000 1.093 544 F CA -0.990 57.042 58.000 0.054 0.000 1.085 544 F CB 1.155 40.231 39.000 0.126 0.000 1.322 544 F HN 0.522 nan 8.300 nan 0.000 0.452 545 E N 0.586 120.812 120.200 0.043 0.000 2.099 545 E HA 0.008 4.367 4.350 0.014 0.000 0.191 545 E C 0.438 177.001 176.600 -0.061 0.000 0.962 545 E CA 0.476 56.871 56.400 -0.008 0.000 0.826 545 E CB 0.109 29.781 29.700 -0.046 0.000 0.788 545 E HN 0.392 nan 8.360 nan 0.000 0.461 546 Q N 2.692 122.375 119.800 -0.195 0.000 2.311 546 Q HA 0.169 4.518 4.340 0.014 0.000 0.272 546 Q C -2.067 173.947 176.000 0.024 0.000 1.012 546 Q CA -1.966 53.701 55.803 -0.228 0.000 0.891 546 Q CB -0.198 28.081 28.738 -0.764 0.000 1.201 546 Q HN 0.099 nan 8.270 nan 0.000 0.391 547 P HA -0.038 nan 4.420 nan 0.000 0.269 547 P C 0.207 177.671 177.300 0.272 0.000 1.209 547 P CA -0.083 63.127 63.100 0.184 0.000 0.776 547 P CB 1.112 32.897 31.700 0.141 0.000 0.876 548 C N 2.332 121.750 119.300 0.197 0.000 2.961 548 C HA 0.221 4.690 4.460 0.014 0.000 0.287 548 C C 1.643 176.729 174.990 0.160 0.000 1.310 548 C CA 1.970 61.109 59.018 0.201 0.000 1.709 548 C CB -1.163 26.672 27.740 0.158 0.000 2.163 548 C HN 0.760 nan 8.230 nan 0.000 0.517 549 T N -0.750 113.868 114.554 0.106 0.000 2.918 549 T HA 0.511 4.870 4.350 0.014 0.000 0.283 549 T C -0.346 174.391 174.700 0.061 0.000 1.001 549 T CA 0.588 62.728 62.100 0.066 0.000 1.041 549 T CB 0.380 69.273 68.868 0.042 0.000 1.028 549 T HN 0.871 nan 8.240 nan 0.000 0.511 550 D N 0.420 120.844 120.400 0.041 0.000 2.926 550 D HA 0.639 5.287 4.640 0.014 0.000 0.234 550 D C 0.125 176.437 176.300 0.021 0.000 1.434 550 D CA 0.770 54.793 54.000 0.038 0.000 0.951 550 D CB -1.573 39.260 40.800 0.055 0.000 1.500 550 D HN 1.822 nan 8.370 nan 0.000 0.558 551 E N -1.286 118.922 120.200 0.013 0.000 2.287 551 E HA 0.397 4.755 4.350 0.014 0.000 0.229 551 E C 0.252 176.849 176.600 -0.005 0.000 1.194 551 E CA 1.410 57.813 56.400 0.005 0.000 0.704 551 E CB -2.557 27.147 29.700 0.007 0.000 1.216 551 E HN 2.419 nan 8.360 nan 0.000 0.381 552 S N -0.880 114.814 115.700 -0.011 0.000 2.737 552 S HA 0.821 5.300 4.470 0.014 0.000 0.269 552 S C 1.738 176.320 174.600 -0.029 0.000 1.150 552 S CA 0.741 58.926 58.200 -0.025 0.000 1.077 552 S CB 0.593 63.770 63.200 -0.039 0.000 1.075 552 S HN 1.802 nan 8.310 nan 0.000 0.476 553 G N 1.761 110.545 108.800 -0.027 0.000 2.927 553 G HA2 0.028 3.997 3.960 0.014 0.000 0.277 553 G HA3 0.028 3.997 3.960 0.014 0.000 0.277 553 G C 0.685 175.567 174.900 -0.030 0.000 1.078 553 G CA 2.160 47.244 45.100 -0.027 0.000 0.761 553 G HN 1.668 nan 8.290 nan 0.000 0.670 554 E N -1.175 118.999 120.200 -0.043 0.000 2.238 554 E HA 0.753 5.112 4.350 0.014 0.000 0.267 554 E C 0.086 176.649 176.600 -0.061 0.000 0.887 554 E CA 0.307 56.678 56.400 -0.048 0.000 0.769 554 E CB 0.147 29.813 29.700 -0.056 0.000 1.187 554 E HN 1.347 nan 8.360 nan 0.000 0.416 555 Q N 2.709 122.482 119.800 -0.046 0.000 2.320 555 Q HA 0.191 4.540 4.340 0.014 0.000 0.311 555 Q C -0.973 174.965 176.000 -0.103 0.000 1.083 555 Q CA 0.000 55.781 55.803 -0.038 0.000 1.001 555 Q CB -0.795 27.938 28.738 -0.008 0.000 1.074 555 Q HN 0.631 nan 8.270 nan 0.000 0.379 556 P HA -0.091 nan 4.420 nan 0.000 0.221 556 P C -0.590 176.322 177.300 -0.646 0.000 1.145 556 P CA 0.971 63.802 63.100 -0.448 0.000 0.795 556 P CB 0.101 31.450 31.700 -0.584 0.000 0.775 557 F N -0.405 119.456 119.950 -0.150 0.000 2.540 557 F HA 0.520 5.054 4.527 0.011 0.000 0.317 557 F C 0.440 176.113 175.800 -0.211 0.000 1.104 557 F CA -0.875 57.017 58.000 -0.180 0.000 0.913 557 F CB 1.622 40.525 39.000 -0.161 0.000 1.170 557 F HN -0.283 nan 8.300 nan 0.000 0.450 558 N N 2.911 121.583 118.700 -0.047 0.000 3.304 558 N HA 0.176 4.924 4.740 0.014 0.000 0.187 558 N C -1.470 173.971 175.510 -0.114 0.000 1.482 558 N CA -0.131 52.860 53.050 -0.098 0.000 0.785 558 N CB 0.285 38.727 38.487 -0.074 0.000 1.619 558 N HN 0.377 nan 8.380 nan 0.000 0.624 559 I N 1.413 121.884 120.570 -0.165 0.000 2.880 559 I HA 0.064 4.242 4.170 0.014 0.000 0.296 559 I C 1.293 177.373 176.117 -0.061 0.000 1.220 559 I CA 0.677 61.873 61.300 -0.173 0.000 1.435 559 I CB 0.060 37.899 38.000 -0.268 0.000 1.339 559 I HN 0.601 nan 8.210 nan 0.000 0.583 560 T N 0.781 115.309 114.554 -0.044 0.000 2.888 560 T HA 0.307 4.666 4.350 0.014 0.000 0.288 560 T C 0.788 175.594 174.700 0.177 0.000 1.063 560 T CA -0.759 61.371 62.100 0.049 0.000 1.010 560 T CB 2.162 71.037 68.868 0.011 0.000 1.214 560 T HN 0.502 nan 8.240 nan 0.000 0.533 561 D N 0.763 121.304 120.400 0.234 0.000 2.126 561 D HA -0.191 4.458 4.640 0.014 0.000 0.190 561 D C 2.386 178.867 176.300 0.300 0.000 1.001 561 D CA 2.065 56.313 54.000 0.414 0.000 0.841 561 D CB -0.787 40.247 40.800 0.389 0.000 0.949 561 D HN 0.762 nan 8.370 nan 0.000 0.446 562 A N 1.375 124.308 122.820 0.188 0.000 1.884 562 A HA -0.283 4.045 4.320 0.014 0.000 0.219 562 A C 1.930 179.573 177.584 0.098 0.000 1.197 562 A CA 2.624 54.745 52.037 0.140 0.000 0.637 562 A CB -0.939 18.114 19.000 0.087 0.000 0.827 562 A HN 0.174 nan 8.150 nan 0.000 0.450 563 D N -1.385 119.026 120.400 0.017 0.000 2.106 563 D HA -0.223 4.426 4.640 0.014 0.000 0.191 563 D C 1.607 177.846 176.300 -0.101 0.000 0.997 563 D CA 1.733 55.681 54.000 -0.086 0.000 0.834 563 D CB -0.375 40.278 40.800 -0.244 0.000 0.956 563 D HN 0.752 nan 8.370 nan 0.000 0.448 564 W N 1.352 122.609 121.300 -0.071 0.000 2.363 564 W HA -0.088 4.578 4.660 0.010 0.000 0.296 564 W C 2.409 178.808 176.519 -0.201 0.000 1.212 564 W CA 0.695 57.892 57.345 -0.247 0.000 1.260 564 W CB -0.101 28.958 29.460 -0.668 0.000 1.131 564 W HN -0.062 nan 8.180 nan 0.000 0.530 565 K N 0.300 120.736 120.400 0.059 0.000 2.001 565 K HA -0.224 4.105 4.320 0.014 0.000 0.214 565 K C 2.179 178.953 176.600 0.290 0.000 1.050 565 K CA 2.191 58.624 56.287 0.243 0.000 0.934 565 K CB -0.564 32.106 32.500 0.284 0.000 0.718 565 K HN -0.055 nan 8.250 nan 0.000 0.443 566 S N 0.663 116.507 115.700 0.240 0.000 2.377 566 S HA -0.226 4.253 4.470 0.014 0.000 0.224 566 S C 1.556 176.301 174.600 0.242 0.000 1.042 566 S CA 1.730 60.085 58.200 0.259 0.000 1.086 566 S CB -0.690 62.706 63.200 0.328 0.000 0.995 566 S HN 0.420 nan 8.310 nan 0.000 0.428 567 F N 1.368 121.397 119.950 0.131 0.000 2.054 567 F HA -0.314 4.223 4.527 0.018 0.000 0.294 567 F C 1.909 177.680 175.800 -0.048 0.000 1.126 567 F CA 2.034 60.042 58.000 0.013 0.000 1.226 567 F CB -0.665 38.282 39.000 -0.089 0.000 0.947 567 F HN 0.171 nan 8.300 nan 0.000 0.509 568 F N -0.250 119.955 119.950 0.425 0.000 2.134 568 F HA -0.190 4.344 4.527 0.013 0.000 0.299 568 F C 2.282 178.292 175.800 0.350 0.000 1.097 568 F CA 1.491 59.717 58.000 0.377 0.000 1.264 568 F CB -1.245 38.062 39.000 0.513 0.000 1.001 568 F HN -0.153 nan 8.300 nan 0.000 0.479 569 V N 0.068 120.251 119.914 0.448 0.000 2.233 569 V HA -0.324 3.805 4.120 0.014 0.000 0.247 569 V C 2.526 178.701 176.094 0.135 0.000 1.050 569 V CA 2.206 64.681 62.300 0.292 0.000 1.010 569 V CB -0.653 31.279 31.823 0.181 0.000 0.637 569 V HN 0.221 nan 8.190 nan 0.000 0.444 570 R N -0.666 119.806 120.500 -0.047 0.000 2.148 570 R HA -0.017 4.332 4.340 0.014 0.000 0.227 570 R C 1.856 177.978 176.300 -0.296 0.000 1.103 570 R CA 1.120 57.072 56.100 -0.248 0.000 0.983 570 R CB -0.097 29.858 30.300 -0.575 0.000 0.874 570 R HN 0.454 nan 8.270 nan 0.000 0.451 571 L N -0.144 120.884 121.223 -0.324 0.000 2.628 571 L HA 0.004 4.352 4.340 0.014 0.000 0.229 571 L C 1.634 178.458 176.870 -0.076 0.000 1.137 571 L CA -0.453 54.179 54.840 -0.347 0.000 0.909 571 L CB -0.141 41.480 42.059 -0.731 0.000 1.137 571 L HN 0.370 nan 8.230 nan 0.000 0.470 572 W N 1.687 122.945 121.300 -0.071 0.000 2.304 572 W HA -0.222 4.446 4.660 0.014 0.000 0.315 572 W C 1.854 178.383 176.519 0.017 0.000 1.233 572 W CA 2.281 59.653 57.345 0.045 0.000 1.261 572 W CB -0.316 29.183 29.460 0.065 0.000 1.150 572 W HN 0.284 nan 8.180 nan 0.000 0.494 573 G N 0.281 109.233 108.800 0.253 0.000 2.421 573 G HA2 -0.269 3.699 3.960 0.014 0.000 0.216 573 G HA3 -0.269 3.699 3.960 0.014 0.000 0.216 573 G C 1.717 176.633 174.900 0.027 0.000 1.171 573 G CA 0.865 46.052 45.100 0.145 0.000 0.775 573 G HN 0.230 nan 8.290 nan 0.000 0.543 574 R N -0.343 120.140 120.500 -0.028 0.000 2.120 574 R HA 0.108 4.456 4.340 0.014 0.000 0.234 574 R C 2.260 178.522 176.300 -0.064 0.000 1.123 574 R CA 0.535 56.599 56.100 -0.060 0.000 0.975 574 R CB -0.320 29.917 30.300 -0.105 0.000 0.866 574 R HN 0.338 nan 8.270 nan 0.000 0.446 575 L N 0.683 121.855 121.223 -0.085 0.000 2.610 575 L HA -0.027 4.321 4.340 0.014 0.000 0.232 575 L C 0.159 176.976 176.870 -0.089 0.000 1.149 575 L CA 0.107 54.900 54.840 -0.078 0.000 0.872 575 L CB -0.247 41.772 42.059 -0.067 0.000 0.992 575 L HN 0.202 nan 8.230 nan 0.000 0.447 576 D N 0.559 120.913 120.400 -0.076 0.000 2.723 576 D HA -0.207 4.442 4.640 0.014 0.000 0.236 576 D C -0.026 176.215 176.300 -0.098 0.000 1.138 576 D CA 0.663 54.633 54.000 -0.050 0.000 0.676 576 D CB -0.943 39.843 40.800 -0.025 0.000 1.069 576 D HN 0.195 nan 8.370 nan 0.000 0.430 577 L N 0.000 121.074 121.223 -0.248 0.000 2.949 577 L HA 0.000 4.349 4.340 0.014 0.000 0.249 577 L CA 0.000 54.605 54.840 -0.392 0.000 0.813 577 L CB 0.000 41.256 42.059 -1.339 0.000 0.961 577 L HN 0.000 nan 8.230 nan 0.000 0.502