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_A 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 62.109 62.100 0.016 0.000 1.349 308 T CB 0.000 68.877 68.868 0.015 0.000 0.612 309 E N 0.616 120.833 120.200 0.028 0.000 2.317 309 E HA 0.935 5.286 4.350 0.002 0.000 0.270 309 E C -0.193 176.440 176.600 0.054 0.000 0.885 309 E CA -0.361 56.058 56.400 0.032 0.000 0.760 309 E CB 0.919 30.635 29.700 0.026 0.000 1.227 309 E HN 1.572 nan 8.360 nan 0.000 0.434 310 K N 0.825 121.255 120.400 0.051 0.000 2.154 310 K HA 0.679 5.000 4.320 0.002 0.000 0.264 310 K C -0.214 176.444 176.600 0.096 0.000 1.008 310 K CA -0.358 55.975 56.287 0.078 0.000 0.937 310 K CB 0.451 32.982 32.500 0.052 0.000 1.002 310 K HN 1.090 nan 8.250 nan 0.000 0.469 311 F N 2.212 122.187 119.950 0.041 0.000 2.472 311 F HA 0.326 4.855 4.527 0.003 0.000 0.364 311 F C 0.093 175.929 175.800 0.060 0.000 1.090 311 F CA -0.773 57.262 58.000 0.059 0.000 1.188 311 F CB 0.885 39.917 39.000 0.054 0.000 1.105 311 F HN 0.663 nan 8.300 nan 0.000 0.536 312 D N 6.223 126.108 120.400 -0.858 0.000 2.454 312 D HA 0.097 4.739 4.640 0.002 0.000 0.225 312 D C 0.791 176.513 176.300 -0.964 0.000 1.081 312 D CA -0.401 53.196 54.000 -0.671 0.000 0.864 312 D CB 0.240 40.863 40.800 -0.295 0.000 1.040 312 D HN 0.460 nan 8.370 nan 0.000 0.517 313 F N 3.829 123.197 119.950 -0.970 0.000 2.043 313 F HA -0.085 4.443 4.527 0.002 0.000 0.297 313 F C 2.196 177.887 175.800 -0.182 0.000 1.118 313 F CA 2.439 60.170 58.000 -0.448 0.000 1.202 313 F CB -0.643 38.327 39.000 -0.049 0.000 0.965 313 F HN 0.490 nan 8.300 nan 0.000 0.482 314 G N -1.050 107.671 108.800 -0.131 0.000 2.545 314 G HA2 -0.349 3.613 3.960 0.002 0.000 0.222 314 G HA3 -0.349 3.613 3.960 0.002 0.000 0.222 314 G C 1.642 176.431 174.900 -0.184 0.000 1.126 314 G CA 1.657 46.670 45.100 -0.145 0.000 0.754 314 G HN 0.452 nan 8.290 nan 0.000 0.583 315 T N 0.462 114.906 114.554 -0.184 0.000 2.701 315 T HA -0.112 4.239 4.350 0.002 0.000 0.263 315 T C 2.262 176.931 174.700 -0.052 0.000 1.040 315 T CA 1.419 63.465 62.100 -0.090 0.000 1.147 315 T CB -0.241 68.584 68.868 -0.071 0.000 0.865 315 T HN 0.302 nan 8.240 nan 0.000 0.426 316 M N 0.984 120.495 119.600 -0.148 0.000 2.073 316 M HA -0.178 4.303 4.480 0.002 0.000 0.258 316 M C 2.196 178.426 176.300 -0.116 0.000 1.070 316 M CA 1.741 56.906 55.300 -0.226 0.000 1.103 316 M CB -0.496 31.909 32.600 -0.326 0.000 1.321 316 M HN 0.087 nan 8.290 nan 0.000 0.405 317 V N 0.650 120.373 119.914 -0.318 0.000 2.250 317 V HA -0.349 3.772 4.120 0.002 0.000 0.250 317 V C 2.541 178.657 176.094 0.038 0.000 1.060 317 V CA 2.076 64.265 62.300 -0.184 0.000 1.030 317 V CB -1.095 30.558 31.823 -0.283 0.000 0.643 317 V HN 0.577 nan 8.190 nan 0.000 0.445 318 Q N -1.286 118.524 119.800 0.018 0.000 2.014 318 Q HA -0.292 4.050 4.340 0.002 0.000 0.207 318 Q C 1.935 178.016 176.000 0.135 0.000 0.993 318 Q CA 2.694 58.531 55.803 0.055 0.000 0.850 318 Q CB -0.625 28.118 28.738 0.007 0.000 0.916 318 Q HN 0.832 nan 8.270 nan 0.000 0.417 319 W N 0.928 122.210 121.300 -0.030 0.000 2.298 319 W HA -0.332 4.329 4.660 0.001 0.000 0.328 319 W C 2.336 178.862 176.519 0.011 0.000 1.259 319 W CA 3.082 60.432 57.345 0.009 0.000 1.251 319 W CB -0.888 28.655 29.460 0.138 0.000 1.161 319 W HN 0.194 nan 8.180 nan 0.000 0.466 320 A N -0.419 122.469 122.820 0.113 0.000 1.884 320 A HA -0.348 3.973 4.320 0.002 0.000 0.219 320 A C 1.996 179.472 177.584 -0.180 0.000 1.197 320 A CA 2.202 54.155 52.037 -0.139 0.000 0.637 320 A CB -1.903 17.160 19.000 0.104 0.000 0.827 320 A HN 0.699 nan 8.150 nan 0.000 0.450 321 Y N 1.106 121.325 120.300 -0.134 0.000 2.165 321 Y HA -0.229 4.322 4.550 0.002 0.000 0.286 321 Y C 1.928 177.684 175.900 -0.239 0.000 1.155 321 Y CA 2.087 60.118 58.100 -0.114 0.000 1.164 321 Y CB -0.229 38.226 38.460 -0.009 0.000 0.978 321 Y HN 0.384 nan 8.280 nan 0.000 0.513 322 D N -1.019 119.288 120.400 -0.156 0.000 2.178 322 D HA -0.179 4.462 4.640 0.002 0.000 0.201 322 D C 1.447 177.361 176.300 -0.644 0.000 0.980 322 D CA 1.465 55.247 54.000 -0.363 0.000 0.842 322 D CB -0.326 40.230 40.800 -0.408 0.000 0.948 322 D HN 0.570 nan 8.370 nan 0.000 0.472 323 H N 0.389 119.038 119.070 -0.701 0.000 2.526 323 H HA 0.160 4.717 4.556 0.002 0.000 0.274 323 H C 0.426 175.229 175.328 -0.874 0.000 0.999 323 H CA 0.122 55.561 56.048 -1.016 0.000 1.157 323 H CB 0.385 28.950 29.762 -1.994 0.000 1.407 323 H HN 0.118 nan 8.280 nan 0.000 0.568 324 K N 0.384 120.476 120.400 -0.513 0.000 3.035 324 K HA -0.215 4.106 4.320 0.002 0.000 0.262 324 K C -0.908 175.633 176.600 -0.098 0.000 1.024 324 K CA 0.418 56.510 56.287 -0.324 0.000 0.748 324 K CB -1.845 30.497 32.500 -0.263 0.000 1.247 324 K HN 0.514 nan 8.250 nan 0.000 0.482 325 Y N -0.280 119.910 120.300 -0.183 0.000 2.535 325 Y HA 0.242 4.793 4.550 0.003 0.000 0.349 325 Y C 1.333 177.180 175.900 -0.089 0.000 0.992 325 Y CA -0.563 57.449 58.100 -0.146 0.000 1.248 325 Y CB 1.007 39.324 38.460 -0.239 0.000 1.124 325 Y HN 0.259 nan 8.280 nan 0.000 0.520 326 A N 2.702 125.582 122.820 0.099 0.000 2.229 326 A HA 0.056 4.378 4.320 0.002 0.000 0.211 326 A C 0.418 178.028 177.584 0.044 0.000 1.193 326 A CA -0.215 51.854 52.037 0.052 0.000 0.879 326 A CB 0.077 19.088 19.000 0.019 0.000 0.911 326 A HN 0.764 nan 8.150 nan 0.000 0.492 327 E N 0.356 120.578 120.200 0.036 0.000 2.197 327 E HA 0.386 4.738 4.350 0.002 0.000 0.281 327 E C -0.311 176.310 176.600 0.034 0.000 0.995 327 E CA -0.585 55.830 56.400 0.025 0.000 0.808 327 E CB 1.179 30.884 29.700 0.009 0.000 1.093 327 E HN 0.323 nan 8.360 nan 0.000 0.394 328 E N 1.851 122.080 120.200 0.049 0.000 2.072 328 E HA -0.364 3.987 4.350 0.002 0.000 0.218 328 E C 1.799 178.438 176.600 0.066 0.000 1.051 328 E CA 2.238 58.680 56.400 0.070 0.000 0.880 328 E CB -0.269 29.472 29.700 0.068 0.000 0.783 328 E HN 0.674 nan 8.360 nan 0.000 0.473 329 S N 0.463 116.189 115.700 0.043 0.000 2.425 329 S HA -0.388 4.083 4.470 0.002 0.000 0.256 329 S C 1.887 176.513 174.600 0.044 0.000 1.101 329 S CA 2.421 60.640 58.200 0.032 0.000 1.188 329 S CB -0.262 62.934 63.200 -0.006 0.000 1.085 329 S HN 0.235 nan 8.310 nan 0.000 0.439 330 K N 0.239 120.639 120.400 0.001 0.000 1.965 330 K HA 0.002 4.324 4.320 0.002 0.000 0.214 330 K C 2.177 178.787 176.600 0.015 0.000 1.042 330 K CA 1.680 57.944 56.287 -0.040 0.000 0.950 330 K CB -0.544 31.829 32.500 -0.211 0.000 0.733 330 K HN 0.487 nan 8.250 nan 0.000 0.441 331 I N 1.166 121.741 120.570 0.009 0.000 2.203 331 I HA -0.455 3.716 4.170 0.002 0.000 0.237 331 I C 2.406 178.660 176.117 0.229 0.000 0.993 331 I CA 1.760 63.170 61.300 0.183 0.000 1.277 331 I CB -0.645 37.454 38.000 0.164 0.000 0.984 331 I HN 0.462 nan 8.210 nan 0.000 0.402 332 A N -0.034 122.879 122.820 0.155 0.000 1.848 332 A HA -0.340 3.981 4.320 0.002 0.000 0.217 332 A C 2.191 179.904 177.584 0.215 0.000 1.220 332 A CA 2.350 54.486 52.037 0.165 0.000 0.645 332 A CB -1.478 17.646 19.000 0.207 0.000 0.842 332 A HN 0.558 nan 8.150 nan 0.000 0.451 333 Y N 0.554 120.906 120.300 0.086 0.000 2.014 333 Y HA -0.318 4.234 4.550 0.003 0.000 0.272 333 Y C 2.431 178.388 175.900 0.096 0.000 1.164 333 Y CA 2.821 60.962 58.100 0.070 0.000 1.114 333 Y CB -0.784 37.689 38.460 0.022 0.000 0.961 333 Y HN 0.446 nan 8.280 nan 0.000 0.489 334 E N -0.741 119.502 120.200 0.073 0.000 2.114 334 E HA -0.286 4.065 4.350 0.002 0.000 0.199 334 E C 2.101 178.847 176.600 0.243 0.000 1.008 334 E CA 1.917 58.362 56.400 0.075 0.000 0.810 334 E CB -0.857 28.920 29.700 0.129 0.000 0.739 334 E HN 0.661 nan 8.360 nan 0.000 0.456 335 Y N 0.049 120.397 120.300 0.080 0.000 2.133 335 Y HA -0.096 4.455 4.550 0.002 0.000 0.287 335 Y C 2.153 177.854 175.900 -0.332 0.000 1.134 335 Y CA 1.459 59.251 58.100 -0.513 0.000 1.133 335 Y CB -0.905 37.088 38.460 -0.779 0.000 0.987 335 Y HN 0.102 nan 8.280 nan 0.000 0.502 336 A N -0.237 122.539 122.820 -0.072 0.000 2.084 336 A HA -0.193 4.128 4.320 0.002 0.000 0.221 336 A C 2.297 179.789 177.584 -0.153 0.000 1.161 336 A CA 1.811 53.814 52.037 -0.056 0.000 0.653 336 A CB -1.054 17.985 19.000 0.065 0.000 0.802 336 A HN 0.561 nan 8.150 nan 0.000 0.457 337 L N -1.518 119.576 121.223 -0.215 0.000 2.127 337 L HA -0.039 4.302 4.340 0.002 0.000 0.203 337 L C 2.730 179.497 176.870 -0.171 0.000 1.080 337 L CA 0.863 55.576 54.840 -0.212 0.000 0.768 337 L CB -0.355 41.539 42.059 -0.275 0.000 0.924 337 L HN 0.391 nan 8.230 nan 0.000 0.444 338 A N -0.220 122.472 122.820 -0.213 0.000 2.252 338 A HA 0.160 4.481 4.320 0.002 0.000 0.207 338 A C 2.211 179.602 177.584 -0.322 0.000 1.194 338 A CA 0.879 52.776 52.037 -0.233 0.000 0.809 338 A CB -0.457 18.382 19.000 -0.268 0.000 0.814 338 A HN 0.360 nan 8.150 nan 0.000 0.482 339 A N -0.480 122.159 122.820 -0.302 0.000 2.066 339 A HA 0.203 4.524 4.320 0.002 0.000 0.218 339 A C 2.177 179.673 177.584 -0.147 0.000 1.157 339 A CA 1.435 53.325 52.037 -0.245 0.000 0.670 339 A CB -0.793 18.109 19.000 -0.164 0.000 0.804 339 A HN 0.609 nan 8.150 nan 0.000 0.453 340 G N 0.042 108.772 108.800 -0.118 0.000 2.404 340 G HA2 -0.050 3.911 3.960 0.002 0.000 0.215 340 G HA3 -0.050 3.911 3.960 0.002 0.000 0.215 340 G C 1.224 176.082 174.900 -0.070 0.000 1.174 340 G CA 1.318 46.373 45.100 -0.076 0.000 0.780 340 G HN 0.997 nan 8.290 nan 0.000 0.537 341 S N -0.515 115.137 115.700 -0.080 0.000 2.383 341 S HA 0.436 4.908 4.470 0.002 0.000 0.227 341 S C -0.843 173.706 174.600 -0.083 0.000 1.261 341 S CA -0.604 57.559 58.200 -0.062 0.000 1.262 341 S CB 0.606 63.785 63.200 -0.035 0.000 0.992 341 S HN 0.162 nan 8.310 nan 0.000 0.491 342 D N 1.287 121.616 120.400 -0.119 0.000 2.548 342 D HA 0.133 4.775 4.640 0.002 0.000 0.214 342 D C 0.957 177.181 176.300 -0.126 0.000 1.345 342 D CA 0.008 53.922 54.000 -0.144 0.000 0.945 342 D CB 1.883 42.522 40.800 -0.268 0.000 1.499 342 D HN 0.263 nan 8.370 nan 0.000 0.579 343 S N 3.530 119.190 115.700 -0.066 0.000 2.374 343 S HA -0.249 4.222 4.470 0.002 0.000 0.227 343 S C 1.575 176.175 174.600 0.000 0.000 1.037 343 S CA 1.379 59.562 58.200 -0.029 0.000 1.024 343 S CB -0.133 63.061 63.200 -0.010 0.000 0.861 343 S HN 0.504 nan 8.310 nan 0.000 0.456 344 N N 2.459 121.162 118.700 0.005 0.000 2.080 344 N HA 0.051 4.792 4.740 0.002 0.000 0.189 344 N C 1.923 177.543 175.510 0.184 0.000 1.036 344 N CA 1.760 54.880 53.050 0.117 0.000 0.846 344 N CB -0.945 37.608 38.487 0.109 0.000 1.015 344 N HN 0.497 nan 8.380 nan 0.000 0.423 345 A N 0.722 123.430 122.820 -0.187 0.000 1.892 345 A HA -0.196 4.125 4.320 0.002 0.000 0.218 345 A C 2.278 179.833 177.584 -0.048 0.000 1.188 345 A CA 1.682 53.417 52.037 -0.503 0.000 0.631 345 A CB -0.757 17.515 19.000 -1.213 0.000 0.822 345 A HN 0.396 nan 8.150 nan 0.000 0.447 346 R N -0.754 119.706 120.500 -0.067 0.000 2.120 346 R HA -0.093 4.248 4.340 0.002 0.000 0.234 346 R C 2.288 178.625 176.300 0.063 0.000 1.123 346 R CA 1.216 57.312 56.100 -0.007 0.000 0.975 346 R CB -0.324 29.960 30.300 -0.027 0.000 0.866 346 R HN 0.512 nan 8.270 nan 0.000 0.446 347 A N 0.173 123.075 122.820 0.137 0.000 1.929 347 A HA -0.163 4.159 4.320 0.002 0.000 0.216 347 A C 1.851 179.547 177.584 0.186 0.000 1.176 347 A CA 0.936 53.088 52.037 0.191 0.000 0.628 347 A CB -0.626 18.543 19.000 0.281 0.000 0.816 347 A HN 0.483 nan 8.150 nan 0.000 0.444 348 F N 1.003 121.012 119.950 0.098 0.000 2.046 348 F HA -0.183 4.345 4.527 0.002 0.000 0.297 348 F C 1.782 177.487 175.800 -0.159 0.000 1.123 348 F CA 2.005 59.853 58.000 -0.253 0.000 1.199 348 F CB -0.477 38.510 39.000 -0.021 0.000 0.972 348 F HN 0.124 nan 8.300 nan 0.000 0.474 349 L N 0.209 121.367 121.223 -0.108 0.000 2.349 349 L HA -0.189 4.152 4.340 0.002 0.000 0.220 349 L C 2.516 179.264 176.870 -0.203 0.000 1.130 349 L CA 0.847 55.568 54.840 -0.198 0.000 0.791 349 L CB -1.119 40.947 42.059 0.012 0.000 0.918 349 L HN 0.361 nan 8.230 nan 0.000 0.444 350 A N -1.016 121.716 122.820 -0.147 0.000 2.123 350 A HA 0.034 4.355 4.320 0.002 0.000 0.214 350 A C 1.243 178.754 177.584 -0.121 0.000 1.152 350 A CA 0.357 52.338 52.037 -0.093 0.000 0.728 350 A CB -0.412 18.574 19.000 -0.023 0.000 0.814 350 A HN 0.300 nan 8.150 nan 0.000 0.464 351 T N 1.838 116.259 114.554 -0.221 0.000 2.900 351 T HA 0.131 4.483 4.350 0.002 0.000 0.307 351 T C 1.204 175.806 174.700 -0.163 0.000 1.065 351 T CA 0.462 62.455 62.100 -0.179 0.000 1.105 351 T CB 0.518 69.227 68.868 -0.265 0.000 0.979 351 T HN 0.627 nan 8.240 nan 0.000 0.544 352 N N -0.144 118.500 118.700 -0.093 0.000 2.336 352 N HA -0.036 4.705 4.740 0.002 0.000 0.189 352 N C 0.491 175.928 175.510 -0.121 0.000 1.113 352 N CA -0.179 52.816 53.050 -0.093 0.000 0.858 352 N CB 0.215 38.669 38.487 -0.055 0.000 0.970 352 N HN 0.456 nan 8.380 nan 0.000 0.471 353 S N -1.050 114.556 115.700 -0.157 0.000 2.422 353 S HA 0.272 4.744 4.470 0.002 0.000 0.226 353 S C 0.676 175.085 174.600 -0.319 0.000 1.242 353 S CA -0.786 57.259 58.200 -0.258 0.000 1.231 353 S CB 0.338 63.320 63.200 -0.363 0.000 1.067 353 S HN 0.094 nan 8.310 nan 0.000 0.462 354 Q N 1.562 121.206 119.800 -0.259 0.000 2.020 354 Q HA -0.074 4.267 4.340 0.002 0.000 0.202 354 Q C 2.462 178.467 176.000 0.008 0.000 0.982 354 Q CA 1.674 57.294 55.803 -0.305 0.000 0.838 354 Q CB -0.541 27.924 28.738 -0.456 0.000 0.899 354 Q HN 0.808 nan 8.270 nan 0.000 0.423 355 A N 2.035 124.838 122.820 -0.029 0.000 1.863 355 A HA -0.364 3.958 4.320 0.002 0.000 0.218 355 A C 2.078 179.666 177.584 0.007 0.000 1.233 355 A CA 2.329 54.377 52.037 0.018 0.000 0.655 355 A CB -0.815 18.170 19.000 -0.025 0.000 0.839 355 A HN 0.261 nan 8.150 nan 0.000 0.454 356 K N -1.043 119.285 120.400 -0.120 0.000 2.127 356 K HA -0.248 4.073 4.320 0.002 0.000 0.208 356 K C 1.876 178.422 176.600 -0.090 0.000 1.047 356 K CA 2.317 58.505 56.287 -0.165 0.000 0.927 356 K CB -0.433 31.880 32.500 -0.311 0.000 0.716 356 K HN 0.736 nan 8.250 nan 0.000 0.450 357 H N -0.548 118.608 119.070 0.143 0.000 2.284 357 H HA -0.030 4.527 4.556 0.002 0.000 0.304 357 H C 2.206 177.771 175.328 0.395 0.000 1.069 357 H CA 1.709 57.949 56.048 0.320 0.000 1.327 357 H CB -0.685 29.330 29.762 0.421 0.000 1.387 357 H HN 0.046 nan 8.280 nan 0.000 0.498 358 V N 1.584 121.781 119.914 0.471 0.000 2.250 358 V HA -0.334 3.787 4.120 0.002 0.000 0.250 358 V C 2.590 178.832 176.094 0.248 0.000 1.060 358 V CA 2.367 64.857 62.300 0.316 0.000 1.030 358 V CB -0.659 31.325 31.823 0.269 0.000 0.643 358 V HN 0.318 nan 8.190 nan 0.000 0.445 359 K N 0.179 120.691 120.400 0.187 0.000 1.988 359 K HA -0.293 4.028 4.320 0.002 0.000 0.221 359 K C 1.970 178.674 176.600 0.172 0.000 1.053 359 K CA 2.449 58.814 56.287 0.131 0.000 0.959 359 K CB -0.501 32.042 32.500 0.072 0.000 0.728 359 K HN 0.509 nan 8.250 nan 0.000 0.447 360 D N 0.432 120.952 120.400 0.201 0.000 2.158 360 D HA -0.211 4.430 4.640 0.002 0.000 0.197 360 D C 2.071 178.667 176.300 0.493 0.000 0.995 360 D CA 1.258 55.411 54.000 0.257 0.000 0.846 360 D CB -0.747 40.099 40.800 0.077 0.000 0.941 360 D HN 0.387 nan 8.370 nan 0.000 0.456 361 C N 1.231 120.882 119.300 0.584 0.000 2.413 361 C HA -0.119 4.342 4.460 0.002 0.000 0.276 361 C C 2.943 178.053 174.990 0.201 0.000 1.236 361 C CA 1.604 60.838 59.018 0.359 0.000 1.735 361 C CB -1.045 26.822 27.740 0.211 0.000 2.031 361 C HN 0.358 nan 8.230 nan 0.000 0.474 362 A N -0.074 122.850 122.820 0.174 0.000 1.858 362 A HA -0.142 4.179 4.320 0.002 0.000 0.216 362 A C 2.300 179.930 177.584 0.077 0.000 1.190 362 A CA 2.801 54.902 52.037 0.107 0.000 0.617 362 A CB -1.565 17.487 19.000 0.087 0.000 0.827 362 A HN 0.647 nan 8.150 nan 0.000 0.443 363 T N -0.345 114.263 114.554 0.090 0.000 2.624 363 T HA -0.280 4.071 4.350 0.002 0.000 0.268 363 T C 1.917 176.674 174.700 0.096 0.000 1.041 363 T CA 2.194 64.321 62.100 0.045 0.000 1.159 363 T CB -0.339 68.592 68.868 0.105 0.000 0.863 363 T HN 0.333 nan 8.240 nan 0.000 0.434 364 M N 0.775 120.478 119.600 0.171 0.000 2.086 364 M HA -0.048 4.434 4.480 0.002 0.000 0.261 364 M C 2.249 178.483 176.300 -0.110 0.000 1.067 364 M CA 1.192 56.521 55.300 0.048 0.000 1.116 364 M CB -0.795 31.863 32.600 0.098 0.000 1.348 364 M HN 0.108 nan 8.290 nan 0.000 0.407 365 V N 1.079 121.013 119.914 0.034 0.000 2.233 365 V HA -0.336 3.785 4.120 0.002 0.000 0.247 365 V C 2.374 178.530 176.094 0.103 0.000 1.050 365 V CA 2.453 64.829 62.300 0.127 0.000 1.010 365 V CB -1.193 30.704 31.823 0.123 0.000 0.637 365 V HN 0.557 nan 8.190 nan 0.000 0.444 366 R N -0.628 119.885 120.500 0.022 0.000 2.105 366 R HA -0.231 4.110 4.340 0.002 0.000 0.239 366 R C 2.220 178.512 176.300 -0.013 0.000 1.135 366 R CA 2.038 58.129 56.100 -0.016 0.000 0.967 366 R CB -1.010 29.243 30.300 -0.078 0.000 0.861 366 R HN 0.522 nan 8.270 nan 0.000 0.442 367 H N 0.719 119.755 119.070 -0.056 0.000 2.251 367 H HA -0.183 4.374 4.556 0.002 0.000 0.294 367 H C 2.111 177.456 175.328 0.029 0.000 1.078 367 H CA 2.319 58.316 56.048 -0.085 0.000 1.246 367 H CB -0.795 28.813 29.762 -0.257 0.000 1.358 367 H HN 0.358 nan 8.280 nan 0.000 0.488 368 Y N 0.680 121.130 120.300 0.249 0.000 2.114 368 Y HA -0.250 4.302 4.550 0.002 0.000 0.282 368 Y C 3.044 179.069 175.900 0.210 0.000 1.165 368 Y CA 0.380 58.601 58.100 0.202 0.000 1.148 368 Y CB -0.318 38.268 38.460 0.211 0.000 0.972 368 Y HN 0.057 nan 8.280 nan 0.000 0.504 369 L N -0.211 121.211 121.223 0.333 0.000 1.955 369 L HA -0.284 4.058 4.340 0.002 0.000 0.213 369 L C 2.660 179.610 176.870 0.133 0.000 1.072 369 L CA 1.648 56.593 54.840 0.175 0.000 0.755 369 L CB -0.697 41.401 42.059 0.066 0.000 0.888 369 L HN 0.185 nan 8.230 nan 0.000 0.432 370 R N 0.386 120.946 120.500 0.101 0.000 2.115 370 R HA -0.260 4.082 4.340 0.002 0.000 0.239 370 R C 2.326 178.683 176.300 0.094 0.000 1.133 370 R CA 2.044 58.187 56.100 0.072 0.000 0.935 370 R CB -0.471 29.855 30.300 0.044 0.000 0.853 370 R HN 0.366 nan 8.270 nan 0.000 0.433 371 A N 0.628 123.530 122.820 0.137 0.000 1.917 371 A HA -0.274 4.047 4.320 0.002 0.000 0.219 371 A C 2.104 179.754 177.584 0.110 0.000 1.182 371 A CA 1.970 54.084 52.037 0.128 0.000 0.633 371 A CB -0.739 18.364 19.000 0.171 0.000 0.819 371 A HN 0.689 nan 8.150 nan 0.000 0.448 372 E N -1.129 119.154 120.200 0.137 0.000 2.072 372 E HA -0.142 4.209 4.350 0.002 0.000 0.191 372 E C 2.048 178.705 176.600 0.096 0.000 0.985 372 E CA 1.545 58.015 56.400 0.116 0.000 0.801 372 E CB -0.110 29.680 29.700 0.151 0.000 0.750 372 E HN 0.606 nan 8.360 nan 0.000 0.452 373 T N 1.114 115.727 114.554 0.098 0.000 2.708 373 T HA -0.151 4.201 4.350 0.002 0.000 0.266 373 T C 1.752 176.480 174.700 0.047 0.000 1.037 373 T CA 1.052 63.219 62.100 0.111 0.000 1.146 373 T CB -0.134 68.793 68.868 0.097 0.000 0.865 373 T HN 0.166 nan 8.240 nan 0.000 0.435 374 Q N 0.336 120.147 119.800 0.017 0.000 2.364 374 Q HA 0.113 4.454 4.340 0.002 0.000 0.207 374 Q C 2.570 178.568 176.000 -0.004 0.000 0.970 374 Q CA 0.887 56.678 55.803 -0.019 0.000 0.888 374 Q CB -0.314 28.418 28.738 -0.010 0.000 0.951 374 Q HN 0.574 nan 8.270 nan 0.000 0.469 375 A N 0.717 123.553 122.820 0.027 0.000 1.897 375 A HA -0.064 4.257 4.320 0.002 0.000 0.215 375 A C 1.383 178.983 177.584 0.027 0.000 1.181 375 A CA 0.391 52.445 52.037 0.028 0.000 0.620 375 A CB -0.239 18.785 19.000 0.040 0.000 0.821 375 A HN 0.168 nan 8.150 nan 0.000 0.443 376 L N -0.033 121.220 121.223 0.049 0.000 2.257 376 L HA 0.070 4.411 4.340 0.002 0.000 0.208 376 L C 1.072 177.963 176.870 0.035 0.000 1.157 376 L CA 1.238 56.117 54.840 0.064 0.000 0.836 376 L CB -0.902 41.240 42.059 0.140 0.000 1.175 376 L HN 0.544 nan 8.230 nan 0.000 0.589 377 S N -1.351 114.380 115.700 0.052 0.000 2.536 377 S HA 0.306 4.777 4.470 0.002 0.000 0.287 377 S C 0.564 175.190 174.600 0.044 0.000 1.101 377 S CA -0.710 57.505 58.200 0.025 0.000 0.950 377 S CB 1.821 65.043 63.200 0.036 0.000 1.056 377 S HN 0.469 nan 8.310 nan 0.000 0.481 378 M N 2.378 121.971 119.600 -0.012 0.000 2.152 378 M HA -0.076 4.405 4.480 0.002 0.000 0.251 378 M C -1.529 174.809 176.300 0.063 0.000 1.080 378 M CA 2.052 57.342 55.300 -0.016 0.000 1.079 378 M CB -1.984 30.571 32.600 -0.076 0.000 1.317 378 M HN 0.612 nan 8.290 nan 0.000 0.404 379 P HA -0.062 nan 4.420 nan 0.000 0.213 379 P C 1.320 178.767 177.300 0.245 0.000 1.170 379 P CA 2.471 65.659 63.100 0.145 0.000 0.893 379 P CB -0.434 31.376 31.700 0.183 0.000 0.784 380 A N -1.394 121.532 122.820 0.177 0.000 1.917 380 A HA -0.275 4.046 4.320 0.002 0.000 0.219 380 A C 2.329 179.981 177.584 0.113 0.000 1.182 380 A CA 1.865 53.982 52.037 0.133 0.000 0.633 380 A CB -2.008 17.048 19.000 0.093 0.000 0.819 380 A HN 0.175 nan 8.150 nan 0.000 0.448 381 Y N 0.429 120.730 120.300 0.001 0.000 2.089 381 Y HA -0.208 4.343 4.550 0.002 0.000 0.282 381 Y C 2.158 178.017 175.900 -0.068 0.000 1.139 381 Y CA 1.880 59.952 58.100 -0.048 0.000 1.123 381 Y CB -0.330 38.085 38.460 -0.075 0.000 0.980 381 Y HN 0.265 nan 8.280 nan 0.000 0.493 382 I N 0.278 120.884 120.570 0.061 0.000 2.151 382 I HA -0.392 3.780 4.170 0.002 0.000 0.243 382 I C 2.513 178.611 176.117 -0.032 0.000 1.080 382 I CA 1.959 63.207 61.300 -0.086 0.000 1.339 382 I CB -0.561 37.353 38.000 -0.142 0.000 1.039 382 I HN 0.248 nan 8.210 nan 0.000 0.409 383 K N 0.871 121.367 120.400 0.160 0.000 2.063 383 K HA -0.209 4.113 4.320 0.002 0.000 0.208 383 K C 2.161 178.730 176.600 -0.052 0.000 1.048 383 K CA 1.677 58.032 56.287 0.114 0.000 0.928 383 K CB -0.126 32.427 32.500 0.089 0.000 0.713 383 K HN 0.342 nan 8.250 nan 0.000 0.442 384 A N 0.913 123.648 122.820 -0.142 0.000 1.930 384 A HA -0.098 4.223 4.320 0.002 0.000 0.217 384 A C 1.870 179.273 177.584 -0.301 0.000 1.175 384 A CA 0.992 52.903 52.037 -0.209 0.000 0.627 384 A CB -0.279 18.574 19.000 -0.245 0.000 0.815 384 A HN 0.161 nan 8.150 nan 0.000 0.443 385 R N -0.340 119.884 120.500 -0.460 0.000 2.189 385 R HA -0.076 4.265 4.340 0.002 0.000 0.223 385 R C 2.020 178.031 176.300 -0.481 0.000 1.092 385 R CA 1.216 56.948 56.100 -0.612 0.000 0.989 385 R CB -1.444 28.314 30.300 -0.903 0.000 0.876 385 R HN 0.658 nan 8.270 nan 0.000 0.457 386 C N 0.489 119.677 119.300 -0.186 0.000 2.489 386 C HA 0.019 4.480 4.460 0.002 0.000 0.279 386 C C 2.491 177.504 174.990 0.039 0.000 1.266 386 C CA 0.225 59.297 59.018 0.091 0.000 1.707 386 C CB -0.497 27.367 27.740 0.207 0.000 2.059 386 C HN 0.450 nan 8.230 nan 0.000 0.481 387 K N 0.638 121.021 120.400 -0.029 0.000 2.113 387 K HA -0.157 4.164 4.320 0.002 0.000 0.208 387 K C 1.877 178.456 176.600 -0.034 0.000 1.047 387 K CA 1.124 57.392 56.287 -0.031 0.000 0.928 387 K CB -0.267 32.195 32.500 -0.063 0.000 0.716 387 K HN 0.394 nan 8.250 nan 0.000 0.446 388 L N 0.685 121.860 121.223 -0.080 0.000 2.141 388 L HA -0.031 4.311 4.340 0.002 0.000 0.209 388 L C 1.062 177.934 176.870 0.004 0.000 1.094 388 L CA 0.702 55.500 54.840 -0.071 0.000 0.763 388 L CB -1.159 40.813 42.059 -0.145 0.000 0.908 388 L HN 0.041 nan 8.230 nan 0.000 0.437 389 A N 1.036 123.887 122.820 0.052 0.000 2.505 389 A HA 0.278 4.599 4.320 0.002 0.000 0.271 389 A C 0.762 178.429 177.584 0.138 0.000 1.112 389 A CA 0.209 52.349 52.037 0.170 0.000 0.781 389 A CB -0.516 18.698 19.000 0.356 0.000 1.059 389 A HN 0.465 nan 8.150 nan 0.000 0.508 390 T N 0.480 115.105 114.554 0.117 0.000 2.948 390 T HA 0.846 5.197 4.350 0.002 0.000 0.285 390 T C 0.449 175.202 174.700 0.089 0.000 1.019 390 T CA 0.034 62.186 62.100 0.086 0.000 1.013 390 T CB 1.508 70.413 68.868 0.062 0.000 1.117 390 T HN 2.502 nan 8.240 nan 0.000 0.533 391 G N 0.162 109.002 108.800 0.066 0.000 2.712 391 G HA2 0.027 3.989 3.960 0.002 0.000 0.683 391 G HA3 0.027 3.989 3.960 0.002 0.000 0.683 391 G C -0.910 174.023 174.900 0.057 0.000 1.320 391 G CA -0.341 44.791 45.100 0.053 0.000 0.847 391 G HN 1.063 nan 8.290 nan 0.000 0.553 392 E N -0.351 119.871 120.200 0.036 0.000 2.183 392 E HA 0.697 5.048 4.350 0.002 0.000 0.271 392 E C 0.551 177.160 176.600 0.015 0.000 0.919 392 E CA -0.064 56.356 56.400 0.034 0.000 0.781 392 E CB 1.348 31.061 29.700 0.021 0.000 1.140 392 E HN 1.444 nan 8.360 nan 0.000 0.402 393 G N 1.274 110.089 108.800 0.025 0.000 2.650 393 G HA2 0.493 4.454 3.960 0.002 0.000 0.310 393 G HA3 0.493 4.454 3.960 0.002 0.000 0.310 393 G C -1.418 173.493 174.900 0.019 0.000 1.270 393 G CA -0.242 44.852 45.100 -0.010 0.000 0.810 393 G HN 0.477 nan 8.290 nan 0.000 0.493 394 S N -1.325 114.369 115.700 -0.010 0.000 2.543 394 S HA 0.419 4.890 4.470 0.002 0.000 0.274 394 S C 0.314 174.927 174.600 0.022 0.000 1.149 394 S CA 0.148 58.373 58.200 0.041 0.000 0.866 394 S CB 0.642 63.811 63.200 -0.052 0.000 1.111 394 S HN 1.347 nan 8.310 nan 0.000 0.457 395 W N 4.199 125.515 121.300 0.027 0.000 2.364 395 W HA -0.058 4.603 4.660 0.002 0.000 0.281 395 W C 0.889 177.444 176.519 0.061 0.000 1.219 395 W CA 1.144 58.531 57.345 0.070 0.000 1.220 395 W CB -1.111 28.414 29.460 0.108 0.000 1.127 395 W HN 0.762 nan 8.180 nan 0.000 0.556 396 K N 1.038 120.915 120.400 -0.872 0.000 2.113 396 K HA -0.174 4.147 4.320 0.002 0.000 0.208 396 K C 2.388 178.812 176.600 -0.293 0.000 1.047 396 K CA 2.283 58.103 56.287 -0.778 0.000 0.928 396 K CB -0.357 31.751 32.500 -0.653 0.000 0.716 396 K HN -0.002 nan 8.250 nan 0.000 0.446 397 S N 1.144 116.709 115.700 -0.225 0.000 2.353 397 S HA -0.137 4.334 4.470 0.002 0.000 0.222 397 S C 1.936 176.559 174.600 0.037 0.000 1.035 397 S CA 1.212 59.307 58.200 -0.174 0.000 1.025 397 S CB -0.230 62.742 63.200 -0.380 0.000 0.902 397 S HN 0.215 nan 8.310 nan 0.000 0.440 398 I N 1.015 121.550 120.570 -0.059 0.000 2.142 398 I HA -0.202 3.970 4.170 0.002 0.000 0.240 398 I C 2.393 178.685 176.117 0.291 0.000 1.078 398 I CA 0.982 62.296 61.300 0.023 0.000 1.343 398 I CB -0.506 37.359 38.000 -0.226 0.000 1.046 398 I HN 0.261 nan 8.210 nan 0.000 0.405 399 L N 0.753 122.123 121.223 0.244 0.000 1.990 399 L HA -0.247 4.094 4.340 0.002 0.000 0.213 399 L C 2.472 179.466 176.870 0.206 0.000 1.072 399 L CA 2.320 57.317 54.840 0.261 0.000 0.755 399 L CB -1.117 40.984 42.059 0.070 0.000 0.889 399 L HN 0.185 nan 8.230 nan 0.000 0.432 400 T N -0.143 114.486 114.554 0.124 0.000 2.565 400 T HA -0.332 4.019 4.350 0.002 0.000 0.265 400 T C 1.590 176.335 174.700 0.076 0.000 1.082 400 T CA 2.408 64.579 62.100 0.119 0.000 1.173 400 T CB -0.861 68.153 68.868 0.243 0.000 0.864 400 T HN 0.464 nan 8.240 nan 0.000 0.425 401 F N 0.887 120.809 119.950 -0.047 0.000 2.065 401 F HA -0.141 4.388 4.527 0.002 0.000 0.298 401 F C 1.950 177.586 175.800 -0.275 0.000 1.112 401 F CA 1.324 59.140 58.000 -0.306 0.000 1.212 401 F CB -0.637 38.189 39.000 -0.291 0.000 0.975 401 F HN 0.101 nan 8.300 nan 0.000 0.476 402 F N 0.692 120.613 119.950 -0.047 0.000 2.161 402 F HA -0.253 4.275 4.527 0.002 0.000 0.300 402 F C 2.227 177.920 175.800 -0.179 0.000 1.089 402 F CA 1.886 59.808 58.000 -0.130 0.000 1.282 402 F CB -1.027 38.024 39.000 0.086 0.000 1.010 402 F HN 0.010 nan 8.300 nan 0.000 0.485 403 N N -0.795 117.945 118.700 0.066 0.000 2.028 403 N HA -0.252 4.489 4.740 0.002 0.000 0.194 403 N C 1.743 177.169 175.510 -0.141 0.000 1.050 403 N CA 1.494 54.545 53.050 0.002 0.000 0.848 403 N CB -0.984 37.520 38.487 0.028 0.000 1.038 403 N HN 0.248 nan 8.380 nan 0.000 0.423 404 Y N 1.586 121.680 120.300 -0.344 0.000 2.096 404 Y HA -0.274 4.277 4.550 0.002 0.000 0.276 404 Y C 1.533 177.127 175.900 -0.510 0.000 1.209 404 Y CA 1.767 59.598 58.100 -0.447 0.000 1.137 404 Y CB -0.361 37.722 38.460 -0.627 0.000 0.956 404 Y HN 0.175 nan 8.280 nan 0.000 0.506 405 Q N 1.270 120.622 119.800 -0.747 0.000 2.452 405 Q HA -0.066 4.275 4.340 0.002 0.000 0.214 405 Q C 0.011 175.791 176.000 -0.367 0.000 0.966 405 Q CA 0.689 56.043 55.803 -0.748 0.000 0.964 405 Q CB -0.844 27.208 28.738 -1.143 0.000 0.992 405 Q HN 0.611 nan 8.270 nan 0.000 0.517 406 N N 0.275 118.804 118.700 -0.285 0.000 2.727 406 N HA -0.209 4.532 4.740 0.002 0.000 0.249 406 N C -0.755 174.741 175.510 -0.024 0.000 1.048 406 N CA 0.830 53.796 53.050 -0.140 0.000 0.714 406 N CB -1.374 37.023 38.487 -0.151 0.000 0.959 406 N HN 0.368 nan 8.380 nan 0.000 0.544 407 I N 0.061 120.667 120.570 0.060 0.000 2.608 407 I HA 0.229 4.401 4.170 0.002 0.000 0.295 407 I C 0.418 176.660 176.117 0.208 0.000 1.049 407 I CA -0.794 60.617 61.300 0.184 0.000 1.063 407 I CB 2.035 40.276 38.000 0.402 0.000 1.248 407 I HN -0.137 nan 8.210 nan 0.000 0.424 408 E N 3.816 124.113 120.200 0.163 0.000 2.290 408 E HA 0.055 4.407 4.350 0.002 0.000 0.277 408 E C 0.592 177.301 176.600 0.182 0.000 1.035 408 E CA -0.396 56.091 56.400 0.145 0.000 0.873 408 E CB 1.643 31.401 29.700 0.096 0.000 1.029 408 E HN 0.438 nan 8.360 nan 0.000 0.419 409 L N 5.331 126.662 121.223 0.179 0.000 2.013 409 L HA -0.243 4.098 4.340 0.002 0.000 0.212 409 L C 1.973 178.940 176.870 0.162 0.000 1.073 409 L CA 1.648 56.588 54.840 0.167 0.000 0.753 409 L CB -0.432 41.772 42.059 0.240 0.000 0.890 409 L HN 0.798 nan 8.230 nan 0.000 0.432 410 I N -1.279 119.368 120.570 0.128 0.000 2.181 410 I HA -0.473 3.699 4.170 0.002 0.000 0.247 410 I C 2.145 178.327 176.117 0.108 0.000 1.081 410 I CA 2.174 63.527 61.300 0.088 0.000 1.340 410 I CB -0.265 37.773 38.000 0.064 0.000 1.036 410 I HN 0.404 nan 8.210 nan 0.000 0.417 411 T N 0.995 115.638 114.554 0.148 0.000 2.622 411 T HA -0.265 4.086 4.350 0.002 0.000 0.266 411 T C 1.549 176.461 174.700 0.352 0.000 1.047 411 T CA 2.037 64.244 62.100 0.179 0.000 1.159 411 T CB -0.601 68.355 68.868 0.146 0.000 0.863 411 T HN 0.495 nan 8.240 nan 0.000 0.422 412 F N 1.563 121.680 119.950 0.278 0.000 2.161 412 F HA -0.033 4.495 4.527 0.002 0.000 0.300 412 F C 1.936 177.796 175.800 0.101 0.000 1.089 412 F CA 0.599 58.714 58.000 0.192 0.000 1.282 412 F CB -0.680 38.044 39.000 -0.459 0.000 1.010 412 F HN 0.133 nan 8.300 nan 0.000 0.485 413 I N 0.420 120.923 120.570 -0.112 0.000 2.142 413 I HA -0.385 3.786 4.170 0.002 0.000 0.240 413 I C 2.328 178.374 176.117 -0.120 0.000 1.078 413 I CA 1.504 62.683 61.300 -0.201 0.000 1.343 413 I CB -0.696 37.256 38.000 -0.081 0.000 1.046 413 I HN 0.160 nan 8.210 nan 0.000 0.405 414 N N 1.227 119.921 118.700 -0.010 0.000 2.036 414 N HA -0.217 4.524 4.740 0.002 0.000 0.195 414 N C 1.913 177.455 175.510 0.053 0.000 1.037 414 N CA 1.925 54.988 53.050 0.022 0.000 0.855 414 N CB -0.567 37.947 38.487 0.044 0.000 1.033 414 N HN 0.388 nan 8.380 nan 0.000 0.423 415 A N 1.102 123.999 122.820 0.129 0.000 1.948 415 A HA -0.141 4.180 4.320 0.002 0.000 0.220 415 A C 2.244 179.897 177.584 0.114 0.000 1.177 415 A CA 1.130 53.284 52.037 0.196 0.000 0.636 415 A CB -0.657 18.633 19.000 0.483 0.000 0.815 415 A HN 0.247 nan 8.150 nan 0.000 0.449 416 L N -0.443 120.738 121.223 -0.070 0.000 2.109 416 L HA -0.044 4.297 4.340 0.002 0.000 0.207 416 L C 2.103 179.045 176.870 0.120 0.000 1.086 416 L CA 2.327 57.123 54.840 -0.073 0.000 0.760 416 L CB -0.633 41.150 42.059 -0.461 0.000 0.910 416 L HN 0.473 nan 8.230 nan 0.000 0.437 417 K N -0.595 119.831 120.400 0.045 0.000 1.970 417 K HA -0.223 4.098 4.320 0.002 0.000 0.225 417 K C 1.967 178.630 176.600 0.106 0.000 1.045 417 K CA 2.253 58.572 56.287 0.052 0.000 1.002 417 K CB -0.451 32.056 32.500 0.012 0.000 0.743 417 K HN 0.170 nan 8.250 nan 0.000 0.445 418 L N 0.145 121.431 121.223 0.105 0.000 2.171 418 L HA -0.238 4.103 4.340 0.002 0.000 0.216 418 L C 2.212 179.189 176.870 0.179 0.000 1.084 418 L CA 1.932 56.842 54.840 0.117 0.000 0.771 418 L CB -0.948 41.180 42.059 0.115 0.000 0.890 418 L HN 0.508 nan 8.230 nan 0.000 0.437 419 W N 0.205 121.525 121.300 0.034 0.000 2.353 419 W HA -0.171 4.490 4.660 0.002 0.000 0.319 419 W C 2.420 178.957 176.519 0.030 0.000 1.207 419 W CA 1.486 58.859 57.345 0.047 0.000 1.291 419 W CB -0.424 29.078 29.460 0.071 0.000 1.159 419 W HN 0.017 nan 8.180 nan 0.000 0.478 420 L N 0.682 121.989 121.223 0.140 0.000 2.081 420 L HA -0.260 4.081 4.340 0.002 0.000 0.212 420 L C 2.314 179.106 176.870 -0.130 0.000 1.080 420 L CA 1.644 56.437 54.840 -0.080 0.000 0.754 420 L CB -0.786 41.311 42.059 0.062 0.000 0.893 420 L HN -0.057 nan 8.230 nan 0.000 0.433 421 K N -0.009 120.362 120.400 -0.048 0.000 2.525 421 K HA 0.032 4.354 4.320 0.002 0.000 0.192 421 K C 1.252 177.810 176.600 -0.071 0.000 1.029 421 K CA 0.593 56.848 56.287 -0.053 0.000 1.029 421 K CB -0.068 32.424 32.500 -0.014 0.000 0.814 421 K HN 0.432 nan 8.250 nan 0.000 0.503 422 G N 2.546 111.281 108.800 -0.109 0.000 2.296 422 G HA2 -0.282 3.679 3.960 0.002 0.000 0.282 422 G HA3 -0.282 3.679 3.960 0.002 0.000 0.282 422 G C 0.247 175.131 174.900 -0.028 0.000 1.014 422 G CA 0.092 45.126 45.100 -0.109 0.000 0.812 422 G HN 0.313 nan 8.290 nan 0.000 0.508 423 I N 0.949 121.526 120.570 0.010 0.000 2.775 423 I HA 0.052 4.223 4.170 0.002 0.000 0.290 423 I C -1.306 174.842 176.117 0.052 0.000 1.203 423 I CA -1.392 59.926 61.300 0.029 0.000 1.433 423 I CB 0.418 38.444 38.000 0.043 0.000 1.354 423 I HN -0.055 nan 8.210 nan 0.000 0.579 424 P HA -0.128 nan 4.420 nan 0.000 0.263 424 P C 0.222 177.573 177.300 0.085 0.000 1.168 424 P CA 0.532 63.677 63.100 0.074 0.000 0.759 424 P CB 0.318 32.060 31.700 0.071 0.000 0.782 425 K N 1.547 122.009 120.400 0.102 0.000 3.606 425 K HA -0.257 4.065 4.320 0.002 0.000 0.289 425 K C 0.258 176.928 176.600 0.117 0.000 1.221 425 K CA 1.466 57.810 56.287 0.095 0.000 1.028 425 K CB -1.528 31.008 32.500 0.059 0.000 1.299 425 K HN 0.285 nan 8.250 nan 0.000 0.454 426 K N 1.015 121.497 120.400 0.137 0.000 2.414 426 K HA 0.123 4.444 4.320 0.002 0.000 0.204 426 K C 0.713 177.489 176.600 0.293 0.000 1.026 426 K CA 0.283 56.681 56.287 0.184 0.000 1.108 426 K CB 0.288 32.882 32.500 0.157 0.000 0.855 426 K HN 0.385 nan 8.250 nan 0.000 0.517 427 N N 1.067 119.919 118.700 0.253 0.000 2.421 427 N HA -0.069 4.673 4.740 0.002 0.000 0.201 427 N C -0.932 174.850 175.510 0.454 0.000 1.198 427 N CA 0.129 53.346 53.050 0.278 0.000 0.838 427 N CB 0.171 38.729 38.487 0.119 0.000 1.011 427 N HN 0.033 nan 8.380 nan 0.000 0.463 428 C N 1.546 121.117 119.300 0.453 0.000 2.522 428 C HA 0.450 4.911 4.460 0.002 0.000 0.344 428 C C -0.692 174.425 174.990 0.212 0.000 1.104 428 C CA -0.920 58.319 59.018 0.369 0.000 1.317 428 C CB -0.281 27.611 27.740 0.253 0.000 1.896 428 C HN 0.156 nan 8.230 nan 0.000 0.443 429 L N 5.558 126.822 121.223 0.069 0.000 2.275 429 L HA 0.717 5.058 4.340 0.002 0.000 0.288 429 L C 0.489 177.383 176.870 0.040 0.000 1.046 429 L CA -0.040 54.754 54.840 -0.078 0.000 0.805 429 L CB 1.500 43.329 42.059 -0.383 0.000 1.193 429 L HN 0.857 nan 8.230 nan 0.000 0.426 430 A N 4.061 126.878 122.820 -0.006 0.000 2.355 430 A HA 0.785 5.106 4.320 0.002 0.000 0.317 430 A C -1.271 176.182 177.584 -0.219 0.000 1.094 430 A CA -0.355 51.710 52.037 0.046 0.000 0.764 430 A CB 0.920 20.014 19.000 0.157 0.000 1.230 430 A HN 0.553 nan 8.150 nan 0.000 0.448 431 F N 2.578 122.472 119.950 -0.094 0.000 2.430 431 F HA 0.478 5.007 4.527 0.002 0.000 0.362 431 F C -0.036 175.659 175.800 -0.176 0.000 1.103 431 F CA -0.204 57.638 58.000 -0.264 0.000 1.045 431 F CB 1.416 40.112 39.000 -0.506 0.000 1.276 431 F HN 0.364 nan 8.300 nan 0.000 0.444 432 I N 2.503 123.047 120.570 -0.042 0.000 2.460 432 I HA 0.876 5.048 4.170 0.002 0.000 0.298 432 I C 0.383 176.509 176.117 0.015 0.000 0.989 432 I CA -0.591 60.715 61.300 0.009 0.000 1.173 432 I CB 1.863 39.861 38.000 -0.004 0.000 1.338 432 I HN 0.683 nan 8.210 nan 0.000 0.456 433 G N 5.077 113.904 108.800 0.044 0.000 2.338 433 G HA2 0.397 4.358 3.960 0.002 0.000 0.295 433 G HA3 0.397 4.358 3.960 0.002 0.000 0.295 433 G C -3.370 171.572 174.900 0.069 0.000 1.461 433 G CA -0.749 44.396 45.100 0.074 0.000 0.817 433 G HN 0.252 nan 8.290 nan 0.000 0.556 434 P HA 0.369 nan 4.420 nan 0.000 0.274 434 P C -2.371 174.969 177.300 0.067 0.000 1.237 434 P CA -1.035 62.099 63.100 0.055 0.000 0.793 434 P CB 0.185 31.911 31.700 0.045 0.000 0.977 435 P HA -0.122 nan 4.420 nan 0.000 0.268 435 P C -0.116 177.225 177.300 0.068 0.000 1.189 435 P CA 0.839 63.972 63.100 0.056 0.000 0.771 435 P CB -0.145 31.580 31.700 0.042 0.000 0.822 436 N N -0.532 118.212 118.700 0.073 0.000 2.714 436 N HA -0.150 4.592 4.740 0.002 0.000 0.253 436 N C 0.317 175.900 175.510 0.122 0.000 1.024 436 N CA 1.460 54.561 53.050 0.084 0.000 0.726 436 N CB -1.698 36.826 38.487 0.061 0.000 0.908 436 N HN 0.583 nan 8.380 nan 0.000 0.542 437 T N -4.481 110.179 114.554 0.177 0.000 3.044 437 T HA 0.441 4.792 4.350 0.002 0.000 0.260 437 T C 1.175 176.131 174.700 0.427 0.000 1.019 437 T CA 0.587 62.839 62.100 0.253 0.000 0.921 437 T CB 0.893 69.925 68.868 0.274 0.000 1.053 437 T HN 0.735 nan 8.240 nan 0.000 0.533 438 G N 1.874 110.874 108.800 0.334 0.000 2.142 438 G HA2 -0.261 3.700 3.960 0.002 0.000 0.225 438 G HA3 -0.261 3.700 3.960 0.002 0.000 0.225 438 G C 0.645 175.748 174.900 0.339 0.000 1.015 438 G CA 0.356 45.638 45.100 0.303 0.000 0.716 438 G HN 0.535 nan 8.290 nan 0.000 0.508 439 K N 0.121 120.676 120.400 0.259 0.000 2.007 439 K HA 0.058 4.379 4.320 0.002 0.000 0.206 439 K C 2.683 179.231 176.600 -0.088 0.000 1.047 439 K CA 1.428 57.733 56.287 0.029 0.000 0.937 439 K CB -0.235 32.266 32.500 0.002 0.000 0.718 439 K HN 0.271 nan 8.250 nan 0.000 0.438 440 S N 1.568 117.248 115.700 -0.035 0.000 2.382 440 S HA -0.179 4.292 4.470 0.002 0.000 0.228 440 S C 1.972 176.530 174.600 -0.071 0.000 1.027 440 S CA 1.799 59.968 58.200 -0.053 0.000 0.991 440 S CB -0.190 62.999 63.200 -0.018 0.000 0.823 440 S HN 0.389 nan 8.310 nan 0.000 0.469 441 M N 0.447 119.999 119.600 -0.079 0.000 2.123 441 M HA 0.024 4.505 4.480 0.002 0.000 0.263 441 M C 2.108 178.340 176.300 -0.113 0.000 1.069 441 M CA 1.315 56.561 55.300 -0.089 0.000 1.133 441 M CB -0.635 31.895 32.600 -0.117 0.000 1.356 441 M HN 0.201 nan 8.290 nan 0.000 0.415 442 L N 1.470 122.567 121.223 -0.210 0.000 1.965 442 L HA -0.250 4.091 4.340 0.002 0.000 0.226 442 L C 2.597 179.362 176.870 -0.175 0.000 1.083 442 L CA 2.347 57.050 54.840 -0.228 0.000 0.790 442 L CB -0.986 40.873 42.059 -0.334 0.000 0.898 442 L HN 0.667 nan 8.230 nan 0.000 0.439 443 C N -0.663 118.427 119.300 -0.351 0.000 2.359 443 C HA -0.232 4.229 4.460 0.002 0.000 0.277 443 C C 2.501 177.439 174.990 -0.087 0.000 1.192 443 C CA 1.456 60.299 59.018 -0.291 0.000 1.759 443 C CB -1.685 25.881 27.740 -0.290 0.000 2.038 443 C HN 0.688 nan 8.230 nan 0.000 0.448 444 N N 1.094 119.767 118.700 -0.045 0.000 2.060 444 N HA -0.178 4.563 4.740 0.002 0.000 0.195 444 N C 1.964 177.539 175.510 0.109 0.000 1.028 444 N CA 2.341 55.412 53.050 0.034 0.000 0.861 444 N CB -0.260 38.242 38.487 0.025 0.000 1.029 444 N HN 0.721 nan 8.380 nan 0.000 0.428 445 S N 0.284 116.060 115.700 0.127 0.000 2.356 445 S HA -0.137 4.334 4.470 0.002 0.000 0.223 445 S C 1.950 176.757 174.600 0.345 0.000 1.032 445 S CA 0.874 59.238 58.200 0.273 0.000 1.005 445 S CB -0.718 62.657 63.200 0.291 0.000 0.867 445 S HN 0.286 nan 8.310 nan 0.000 0.449 446 L N 1.240 122.576 121.223 0.189 0.000 2.042 446 L HA 0.023 4.365 4.340 0.002 0.000 0.210 446 L C 2.328 179.135 176.870 -0.106 0.000 1.076 446 L CA 1.608 56.189 54.840 -0.431 0.000 0.749 446 L CB -0.637 41.142 42.059 -0.466 0.000 0.893 446 L HN 0.299 nan 8.230 nan 0.000 0.432 447 I N -0.761 119.836 120.570 0.044 0.000 2.315 447 I HA -0.282 3.890 4.170 0.002 0.000 0.248 447 I C 2.542 178.740 176.117 0.135 0.000 1.117 447 I CA 1.410 62.775 61.300 0.108 0.000 1.404 447 I CB -1.335 36.723 38.000 0.096 0.000 1.071 447 I HN 0.521 nan 8.210 nan 0.000 0.419 448 H N 0.312 119.442 119.070 0.100 0.000 2.357 448 H HA -0.237 4.320 4.556 0.002 0.000 0.301 448 H C 2.218 177.629 175.328 0.139 0.000 1.082 448 H CA 1.711 57.826 56.048 0.111 0.000 1.342 448 H CB -0.351 29.486 29.762 0.126 0.000 1.389 448 H HN 0.276 nan 8.280 nan 0.000 0.511 449 F N 1.312 121.385 119.950 0.205 0.000 2.134 449 F HA -0.120 4.408 4.527 0.002 0.000 0.299 449 F C 2.191 178.012 175.800 0.034 0.000 1.097 449 F CA 1.076 59.174 58.000 0.162 0.000 1.264 449 F CB -0.506 38.578 39.000 0.140 0.000 1.001 449 F HN 0.066 nan 8.300 nan 0.000 0.479 450 L N 0.408 121.706 121.223 0.125 0.000 2.610 450 L HA 0.117 4.459 4.340 0.002 0.000 0.232 450 L C 1.629 178.514 176.870 0.026 0.000 1.149 450 L CA 0.640 55.513 54.840 0.055 0.000 0.872 450 L CB -1.314 40.870 42.059 0.208 0.000 0.992 450 L HN 0.491 nan 8.230 nan 0.000 0.447 451 G N 0.525 109.279 108.800 -0.077 0.000 2.283 451 G HA2 -0.251 3.710 3.960 0.002 0.000 0.280 451 G HA3 -0.251 3.710 3.960 0.002 0.000 0.280 451 G C 0.566 175.471 174.900 0.008 0.000 1.029 451 G CA 0.169 45.221 45.100 -0.080 0.000 0.840 451 G HN 0.525 nan 8.290 nan 0.000 0.505 452 G N -0.633 108.179 108.800 0.020 0.000 2.580 452 G HA2 0.727 4.688 3.960 0.002 0.000 0.278 452 G HA3 0.727 4.688 3.960 0.002 0.000 0.278 452 G C 0.465 175.364 174.900 -0.002 0.000 1.212 452 G CA 0.628 45.736 45.100 0.013 0.000 0.939 452 G HN 1.565 nan 8.290 nan 0.000 0.513 453 S N -1.733 113.960 115.700 -0.012 0.000 2.638 453 S HA 0.610 5.082 4.470 0.002 0.000 0.298 453 S C -0.614 173.984 174.600 -0.002 0.000 1.111 453 S CA -0.728 57.465 58.200 -0.013 0.000 1.027 453 S CB 1.922 65.103 63.200 -0.033 0.000 1.064 453 S HN 0.528 nan 8.310 nan 0.000 0.525 454 V N 3.027 122.950 119.914 0.016 0.000 2.333 454 V HA 0.330 4.451 4.120 0.002 0.000 0.274 454 V C -0.088 176.037 176.094 0.052 0.000 1.028 454 V CA -0.673 61.653 62.300 0.043 0.000 0.851 454 V CB 0.553 32.417 31.823 0.068 0.000 1.000 454 V HN 0.799 nan 8.190 nan 0.000 0.456 455 L N 3.446 124.681 121.223 0.019 0.000 2.380 455 L HA 0.314 4.656 4.340 0.002 0.000 0.273 455 L C 0.795 178.077 176.870 0.687 0.000 1.138 455 L CA 0.344 55.179 54.840 -0.007 0.000 0.832 455 L CB 1.110 42.672 42.059 -0.829 0.000 1.124 455 L HN 0.597 nan 8.230 nan 0.000 0.454 456 S N 2.044 118.211 115.700 0.778 0.000 2.543 456 S HA 0.165 4.636 4.470 0.002 0.000 0.299 456 S C 0.759 175.288 174.600 -0.118 0.000 1.125 456 S CA -0.643 57.795 58.200 0.398 0.000 1.098 456 S CB -0.093 63.207 63.200 0.165 0.000 1.063 456 S HN 0.523 nan 8.310 nan 0.000 0.493 457 F N 4.831 124.195 119.950 -0.976 0.000 2.287 457 F HA -0.134 4.394 4.527 0.002 0.000 0.301 457 F C 2.107 177.367 175.800 -0.901 0.000 1.069 457 F CA 1.487 58.385 58.000 -1.838 0.000 1.372 457 F CB -0.236 38.057 39.000 -1.180 0.000 1.056 457 F HN 0.702 nan 8.300 nan 0.000 0.523 458 A N -0.105 122.489 122.820 -0.376 0.000 2.093 458 A HA -0.214 4.107 4.320 0.002 0.000 0.222 458 A C 0.739 178.151 177.584 -0.288 0.000 1.162 458 A CA 1.706 53.608 52.037 -0.226 0.000 0.655 458 A CB -0.665 18.278 19.000 -0.094 0.000 0.805 458 A HN 0.497 nan 8.150 nan 0.000 0.461 459 N N -0.125 118.320 118.700 -0.426 0.000 2.746 459 N HA 0.206 4.947 4.740 0.002 0.000 0.250 459 N C -0.265 174.837 175.510 -0.681 0.000 1.146 459 N CA -0.177 52.563 53.050 -0.516 0.000 0.828 459 N CB 0.712 38.782 38.487 -0.695 0.000 1.158 459 N HN 0.718 nan 8.380 nan 0.000 0.519 460 H N -1.237 117.281 119.070 -0.921 0.000 3.205 460 H HA 0.278 4.835 4.556 0.002 0.000 0.252 460 H C 0.180 175.279 175.328 -0.382 0.000 1.015 460 H CA -0.220 55.234 56.048 -0.990 0.000 1.192 460 H CB 0.403 28.985 29.762 -1.967 0.000 1.474 460 H HN -0.072 nan 8.280 nan 0.000 0.484 461 K N 2.032 121.924 120.400 -0.848 0.000 2.508 461 K HA -0.083 4.238 4.320 0.002 0.000 0.273 461 K C 1.261 177.885 176.600 0.041 0.000 0.964 461 K CA 0.975 57.069 56.287 -0.323 0.000 0.948 461 K CB 0.176 32.457 32.500 -0.366 0.000 0.917 461 K HN 0.387 nan 8.250 nan 0.000 0.512 462 S N 1.643 117.370 115.700 0.046 0.000 3.002 462 S HA -0.293 4.178 4.470 0.002 0.000 0.289 462 S C -0.703 173.987 174.600 0.151 0.000 1.309 462 S CA 1.735 59.950 58.200 0.025 0.000 1.195 462 S CB -1.446 61.815 63.200 0.102 0.000 1.433 462 S HN 0.712 nan 8.310 nan 0.000 0.711 463 H N -0.911 118.248 119.070 0.148 0.000 2.727 463 H HA -0.183 4.374 4.556 0.002 0.000 0.312 463 H C 0.258 175.755 175.328 0.281 0.000 0.958 463 H CA 1.518 57.698 56.048 0.220 0.000 1.016 463 H CB -2.298 27.561 29.762 0.163 0.000 1.616 463 H HN 0.753 nan 8.280 nan 0.000 0.345 464 F N -1.695 118.389 119.950 0.223 0.000 2.781 464 F HA 0.207 4.735 4.527 0.001 0.000 0.322 464 F C 1.028 176.932 175.800 0.174 0.000 1.108 464 F CA -0.988 57.095 58.000 0.139 0.000 1.179 464 F CB 0.144 39.188 39.000 0.074 0.000 1.072 464 F HN 0.437 nan 8.300 nan 0.000 0.545 465 W N 3.188 124.289 121.300 -0.332 0.000 3.387 465 W HA 0.441 5.102 4.660 0.003 0.000 0.403 465 W C -1.034 175.410 176.519 -0.124 0.000 1.073 465 W CA -0.106 57.046 57.345 -0.322 0.000 1.866 465 W CB -0.030 29.188 29.460 -0.404 0.000 0.981 465 W HN 0.253 nan 8.180 nan 0.000 0.802 466 L N 1.222 122.352 121.223 -0.155 0.000 3.664 466 L HA 0.198 4.539 4.340 0.002 0.000 0.341 466 L C 1.910 178.733 176.870 -0.078 0.000 1.247 466 L CA 0.409 55.116 54.840 -0.223 0.000 1.133 466 L CB -0.504 41.481 42.059 -0.123 0.000 1.498 466 L HN -0.042 nan 8.230 nan 0.000 0.628 467 A N -0.196 122.624 122.820 -0.001 0.000 2.167 467 A HA -0.002 4.320 4.320 0.002 0.000 0.214 467 A C 2.125 179.707 177.584 -0.005 0.000 1.151 467 A CA 1.417 53.477 52.037 0.038 0.000 0.735 467 A CB -0.124 18.947 19.000 0.118 0.000 0.802 467 A HN 0.313 nan 8.150 nan 0.000 0.467 468 S N -0.066 115.601 115.700 -0.055 0.000 2.446 468 S HA 0.070 4.541 4.470 0.002 0.000 0.225 468 S C 1.574 176.125 174.600 -0.081 0.000 1.016 468 S CA 0.449 58.611 58.200 -0.063 0.000 0.943 468 S CB -0.289 62.858 63.200 -0.088 0.000 0.786 468 S HN 0.551 nan 8.310 nan 0.000 0.508 469 L N 1.203 122.363 121.223 -0.106 0.000 2.261 469 L HA -0.088 4.253 4.340 0.002 0.000 0.216 469 L C 2.336 179.164 176.870 -0.070 0.000 1.114 469 L CA 0.963 55.742 54.840 -0.102 0.000 0.777 469 L CB -0.549 41.444 42.059 -0.111 0.000 0.910 469 L HN 0.339 nan 8.230 nan 0.000 0.440 470 A N -1.379 121.413 122.820 -0.046 0.000 2.251 470 A HA -0.026 4.295 4.320 0.002 0.000 0.209 470 A C 1.122 178.685 177.584 -0.034 0.000 1.187 470 A CA 0.874 52.894 52.037 -0.030 0.000 0.823 470 A CB -0.166 18.833 19.000 -0.003 0.000 0.846 470 A HN 0.333 nan 8.150 nan 0.000 0.486 471 D N -1.635 118.736 120.400 -0.049 0.000 3.050 471 D HA 0.088 4.729 4.640 0.002 0.000 0.281 471 D C 0.798 177.048 176.300 -0.082 0.000 1.246 471 D CA 1.288 55.258 54.000 -0.050 0.000 1.073 471 D CB -0.063 40.717 40.800 -0.033 0.000 1.382 471 D HN 0.314 nan 8.370 nan 0.000 0.433 472 T N -0.664 113.837 114.554 -0.088 0.000 2.901 472 T HA 0.255 4.606 4.350 0.002 0.000 0.301 472 T C 0.917 175.508 174.700 -0.182 0.000 1.012 472 T CA -0.387 61.643 62.100 -0.116 0.000 1.135 472 T CB 1.818 70.636 68.868 -0.083 0.000 0.936 472 T HN -0.207 nan 8.240 nan 0.000 0.539 473 R N 1.635 121.966 120.500 -0.281 0.000 2.328 473 R HA 0.345 4.686 4.340 0.002 0.000 0.207 473 R C 0.376 176.483 176.300 -0.322 0.000 1.056 473 R CA 0.805 56.656 56.100 -0.414 0.000 1.016 473 R CB -0.636 29.163 30.300 -0.836 0.000 0.872 473 R HN 0.977 nan 8.270 nan 0.000 0.471 474 A N -1.665 121.035 122.820 -0.200 0.000 2.562 474 A HA 0.650 4.971 4.320 0.002 0.000 0.305 474 A C -1.310 176.262 177.584 -0.021 0.000 1.059 474 A CA -0.372 51.584 52.037 -0.135 0.000 0.835 474 A CB 0.338 19.279 19.000 -0.097 0.000 1.299 474 A HN 0.163 nan 8.150 nan 0.000 0.392 475 A N 1.986 124.814 122.820 0.013 0.000 2.309 475 A HA 0.960 5.282 4.320 0.002 0.000 0.317 475 A C -0.756 176.881 177.584 0.089 0.000 1.134 475 A CA -0.673 51.372 52.037 0.014 0.000 0.866 475 A CB 1.335 20.295 19.000 -0.067 0.000 1.329 475 A HN 2.047 nan 8.150 nan 0.000 0.477 476 L N 0.964 122.219 121.223 0.054 0.000 2.464 476 L HA 0.598 4.940 4.340 0.002 0.000 0.266 476 L C -1.749 175.162 176.870 0.068 0.000 0.965 476 L CA -0.434 54.450 54.840 0.075 0.000 0.833 476 L CB 1.677 43.778 42.059 0.070 0.000 1.296 476 L HN 0.401 nan 8.230 nan 0.000 0.405 477 V N 4.109 124.064 119.914 0.068 0.000 2.288 477 V HA 0.207 4.328 4.120 0.002 0.000 0.266 477 V C -0.241 175.859 176.094 0.009 0.000 1.048 477 V CA -0.422 61.940 62.300 0.104 0.000 0.842 477 V CB 0.952 32.820 31.823 0.076 0.000 1.064 477 V HN 0.711 nan 8.190 nan 0.000 0.472 478 D N 4.341 124.764 120.400 0.038 0.000 2.316 478 D HA 0.201 4.843 4.640 0.002 0.000 0.245 478 D C 0.195 176.473 176.300 -0.037 0.000 1.171 478 D CA 0.340 54.337 54.000 -0.005 0.000 0.856 478 D CB 0.343 41.153 40.800 0.016 0.000 1.090 478 D HN 0.616 nan 8.370 nan 0.000 0.476 479 D N 2.508 122.867 120.400 -0.069 0.000 3.585 479 D HA -0.150 4.491 4.640 0.002 0.000 0.251 479 D C -0.997 175.194 176.300 -0.182 0.000 1.065 479 D CA 0.358 54.305 54.000 -0.087 0.000 1.048 479 D CB -0.582 40.188 40.800 -0.050 0.000 0.952 479 D HN 0.481 nan 8.370 nan 0.000 0.421 480 A N 2.089 124.739 122.820 -0.284 0.000 2.409 480 A HA 0.541 4.862 4.320 0.002 0.000 0.262 480 A C 1.020 178.389 177.584 -0.358 0.000 1.113 480 A CA 0.523 52.242 52.037 -0.531 0.000 0.790 480 A CB 0.709 19.048 19.000 -1.102 0.000 1.046 480 A HN 0.405 nan 8.150 nan 0.000 0.496 481 T N -0.357 113.967 114.554 -0.384 0.000 2.936 481 T HA 0.375 4.726 4.350 0.002 0.000 0.282 481 T C 1.074 175.753 174.700 -0.035 0.000 1.003 481 T CA -0.384 61.612 62.100 -0.174 0.000 1.005 481 T CB 0.473 69.261 68.868 -0.134 0.000 1.097 481 T HN 0.595 nan 8.240 nan 0.000 0.532 482 H N 0.708 119.875 119.070 0.161 0.000 2.319 482 H HA -0.127 4.430 4.556 0.002 0.000 0.297 482 H C 2.558 178.030 175.328 0.240 0.000 1.097 482 H CA 2.176 58.400 56.048 0.292 0.000 1.285 482 H CB -0.752 29.164 29.762 0.256 0.000 1.368 482 H HN 0.827 nan 8.280 nan 0.000 0.495 483 A N 0.245 123.212 122.820 0.244 0.000 1.948 483 A HA -0.215 4.106 4.320 0.002 0.000 0.220 483 A C 2.883 180.538 177.584 0.119 0.000 1.177 483 A CA 1.649 53.814 52.037 0.212 0.000 0.636 483 A CB -1.287 17.837 19.000 0.206 0.000 0.815 483 A HN 0.580 nan 8.150 nan 0.000 0.449 484 C N -1.885 117.217 119.300 -0.330 0.000 2.508 484 C HA -0.088 4.373 4.460 0.002 0.000 0.280 484 C C 2.398 177.431 174.990 0.072 0.000 1.262 484 C CA 1.059 59.678 59.018 -0.665 0.000 1.706 484 C CB -1.658 25.367 27.740 -1.192 0.000 2.078 484 C HN 0.759 nan 8.230 nan 0.000 0.480 485 W N 0.832 122.113 121.300 -0.031 0.000 2.325 485 W HA -0.150 4.512 4.660 0.002 0.000 0.299 485 W C 2.803 179.391 176.519 0.115 0.000 1.215 485 W CA 1.772 59.063 57.345 -0.089 0.000 1.244 485 W CB -0.497 28.583 29.460 -0.633 0.000 1.140 485 W HN 0.359 nan 8.180 nan 0.000 0.523 486 R N -0.340 120.446 120.500 0.476 0.000 2.094 486 R HA -0.294 4.047 4.340 0.002 0.000 0.239 486 R C 2.216 178.728 176.300 0.353 0.000 1.137 486 R CA 2.149 58.532 56.100 0.472 0.000 0.943 486 R CB -1.259 29.280 30.300 0.398 0.000 0.850 486 R HN 0.259 nan 8.270 nan 0.000 0.433 487 Y N 0.246 120.712 120.300 0.276 0.000 2.102 487 Y HA -0.305 4.246 4.550 0.003 0.000 0.280 487 Y C 1.795 177.803 175.900 0.179 0.000 1.178 487 Y CA 2.254 60.501 58.100 0.246 0.000 1.146 487 Y CB -0.459 38.223 38.460 0.369 0.000 0.968 487 Y HN 0.092 nan 8.280 nan 0.000 0.504 488 F N 0.246 120.387 119.950 0.318 0.000 2.134 488 F HA -0.230 4.298 4.527 0.002 0.000 0.299 488 F C 2.608 178.486 175.800 0.130 0.000 1.097 488 F CA 2.054 60.191 58.000 0.228 0.000 1.264 488 F CB -0.577 38.565 39.000 0.237 0.000 1.001 488 F HN 0.170 nan 8.300 nan 0.000 0.479 489 D N -0.754 119.851 120.400 0.342 0.000 2.310 489 D HA -0.113 4.528 4.640 0.002 0.000 0.212 489 D C 1.673 177.970 176.300 -0.005 0.000 0.965 489 D CA 1.427 55.554 54.000 0.212 0.000 0.879 489 D CB 0.164 41.142 40.800 0.295 0.000 0.921 489 D HN 0.254 nan 8.370 nan 0.000 0.510 490 T N -1.245 113.227 114.554 -0.137 0.000 2.898 490 T HA 0.019 4.370 4.350 0.002 0.000 0.241 490 T C 1.541 175.950 174.700 -0.485 0.000 1.024 490 T CA 0.680 62.520 62.100 -0.433 0.000 1.174 490 T CB -0.288 68.101 68.868 -0.799 0.000 0.873 490 T HN 0.220 nan 8.240 nan 0.000 0.422 491 Y N 0.005 120.119 120.300 -0.310 0.000 2.441 491 Y HA 0.324 4.875 4.550 0.002 0.000 0.288 491 Y C 1.291 177.073 175.900 -0.196 0.000 1.118 491 Y CA -0.250 57.668 58.100 -0.303 0.000 1.215 491 Y CB 0.182 38.310 38.460 -0.553 0.000 1.118 491 Y HN 0.020 nan 8.280 nan 0.000 0.547 492 L N 0.964 122.164 121.223 -0.039 0.000 2.715 492 L HA 0.128 4.469 4.340 0.002 0.000 0.238 492 L C 1.630 178.590 176.870 0.149 0.000 1.212 492 L CA 0.438 55.300 54.840 0.037 0.000 1.017 492 L CB -1.032 41.003 42.059 -0.041 0.000 1.269 492 L HN 0.147 nan 8.230 nan 0.000 0.452 493 R N -0.286 120.287 120.500 0.123 0.000 2.103 493 R HA -0.202 4.140 4.340 0.002 0.000 0.242 493 R C 1.689 178.116 176.300 0.212 0.000 1.142 493 R CA 1.639 57.855 56.100 0.193 0.000 0.960 493 R CB -0.190 30.150 30.300 0.066 0.000 0.858 493 R HN 0.443 nan 8.270 nan 0.000 0.439 494 N N 0.808 119.601 118.700 0.155 0.000 2.069 494 N HA -0.154 4.587 4.740 0.002 0.000 0.191 494 N C 1.610 177.229 175.510 0.182 0.000 1.031 494 N CA 1.540 54.697 53.050 0.178 0.000 0.852 494 N CB -0.371 38.210 38.487 0.157 0.000 1.018 494 N HN 0.220 nan 8.380 nan 0.000 0.423 495 A N 0.020 122.932 122.820 0.154 0.000 2.194 495 A HA -0.098 4.223 4.320 0.002 0.000 0.220 495 A C 1.942 179.630 177.584 0.175 0.000 1.162 495 A CA 1.082 53.204 52.037 0.141 0.000 0.674 495 A CB -0.534 18.547 19.000 0.136 0.000 0.789 495 A HN 0.267 nan 8.150 nan 0.000 0.470 496 L N -2.095 119.254 121.223 0.211 0.000 2.362 496 L HA 0.051 4.392 4.340 0.002 0.000 0.204 496 L C 1.571 178.554 176.870 0.188 0.000 1.060 496 L CA 0.798 55.766 54.840 0.213 0.000 0.827 496 L CB -0.204 42.006 42.059 0.253 0.000 1.027 496 L HN 0.180 nan 8.230 nan 0.000 0.474 497 D N -0.150 120.381 120.400 0.217 0.000 2.317 497 D HA 0.057 4.699 4.640 0.002 0.000 0.211 497 D C 1.543 177.990 176.300 0.245 0.000 0.966 497 D CA 1.268 55.409 54.000 0.236 0.000 0.876 497 D CB 0.443 41.424 40.800 0.301 0.000 0.927 497 D HN 0.390 nan 8.370 nan 0.000 0.519 498 G N -0.976 107.949 108.800 0.208 0.000 2.307 498 G HA2 -0.258 3.703 3.960 0.002 0.000 0.210 498 G HA3 -0.258 3.703 3.960 0.002 0.000 0.210 498 G C -0.099 174.845 174.900 0.074 0.000 1.005 498 G CA -0.561 44.603 45.100 0.107 0.000 0.634 498 G HN 0.206 nan 8.290 nan 0.000 0.496 499 Y N 3.609 123.939 120.300 0.049 0.000 2.702 499 Y HA 0.354 4.905 4.550 0.002 0.000 0.336 499 Y C -1.181 174.741 175.900 0.036 0.000 1.235 499 Y CA -0.819 57.306 58.100 0.043 0.000 1.492 499 Y CB 0.211 38.702 38.460 0.053 0.000 1.308 499 Y HN 0.092 nan 8.280 nan 0.000 0.589 500 P HA -0.029 nan 4.420 nan 0.000 0.264 500 P C -0.475 176.882 177.300 0.094 0.000 1.193 500 P CA 0.127 63.268 63.100 0.069 0.000 0.763 500 P CB 1.276 32.997 31.700 0.035 0.000 0.810 501 V N 3.165 123.121 119.914 0.070 0.000 2.509 501 V HA 0.169 4.290 4.120 0.002 0.000 0.284 501 V C 0.677 176.804 176.094 0.056 0.000 1.047 501 V CA -0.258 62.084 62.300 0.070 0.000 0.952 501 V CB 1.258 33.115 31.823 0.057 0.000 0.988 501 V HN 0.653 nan 8.190 nan 0.000 0.469 502 S N 7.946 123.685 115.700 0.064 0.000 3.900 502 S HA 0.261 4.732 4.470 0.002 0.000 0.248 502 S C 0.191 174.828 174.600 0.061 0.000 1.310 502 S CA -0.701 57.532 58.200 0.054 0.000 0.915 502 S CB -0.969 62.262 63.200 0.052 0.000 1.588 502 S HN 0.570 nan 8.310 nan 0.000 0.472 503 I N 4.997 125.594 120.570 0.045 0.000 2.577 503 I HA 0.068 4.239 4.170 0.002 0.000 0.299 503 I C 0.717 176.861 176.117 0.046 0.000 1.157 503 I CA -0.018 61.310 61.300 0.047 0.000 1.418 503 I CB -1.048 36.965 38.000 0.021 0.000 1.467 503 I HN 0.468 nan 8.210 nan 0.000 0.624 504 D N 7.475 127.916 120.400 0.067 0.000 2.352 504 D HA 0.387 5.029 4.640 0.002 0.000 0.238 504 D C 0.790 177.121 176.300 0.052 0.000 1.286 504 D CA 0.124 54.149 54.000 0.041 0.000 0.923 504 D CB 0.824 41.648 40.800 0.039 0.000 1.146 504 D HN 0.521 nan 8.370 nan 0.000 0.471 505 R N -1.578 118.936 120.500 0.023 0.000 2.741 505 R HA 0.308 4.649 4.340 0.002 0.000 0.276 505 R C 0.169 176.477 176.300 0.015 0.000 1.028 505 R CA -0.880 55.247 56.100 0.044 0.000 0.865 505 R CB 0.950 31.283 30.300 0.055 0.000 1.268 505 R HN 0.058 nan 8.270 nan 0.000 0.475 506 K N 0.501 120.938 120.400 0.061 0.000 1.978 506 K HA -0.120 4.201 4.320 0.002 0.000 0.214 506 K C 1.110 177.757 176.600 0.078 0.000 1.049 506 K CA 2.117 58.432 56.287 0.047 0.000 0.939 506 K CB -0.497 32.033 32.500 0.051 0.000 0.721 506 K HN 0.618 nan 8.250 nan 0.000 0.441 507 H N 0.415 119.474 119.070 -0.018 0.000 2.174 507 H HA 0.064 4.621 4.556 0.002 0.000 0.336 507 H C 0.610 175.931 175.328 -0.012 0.000 1.810 507 H CA 0.177 56.216 56.048 -0.015 0.000 1.416 507 H CB 0.073 29.832 29.762 -0.005 0.000 1.688 507 H HN -0.118 nan 8.280 nan 0.000 0.576 508 K N -0.443 119.933 120.400 -0.040 0.000 2.589 508 K HA 0.059 4.380 4.320 0.002 0.000 0.195 508 K C -0.181 176.300 176.600 -0.199 0.000 1.040 508 K CA 0.719 56.947 56.287 -0.098 0.000 0.950 508 K CB -0.303 32.191 32.500 -0.009 0.000 0.781 508 K HN 0.590 nan 8.250 nan 0.000 0.486 509 A N -0.015 122.549 122.820 -0.428 0.000 2.449 509 A HA 0.711 5.032 4.320 0.002 0.000 0.302 509 A C -1.264 176.162 177.584 -0.263 0.000 1.048 509 A CA -0.693 51.166 52.037 -0.297 0.000 0.708 509 A CB 1.765 20.624 19.000 -0.235 0.000 1.274 509 A HN 0.112 nan 8.150 nan 0.000 0.410 510 A N 0.716 123.458 122.820 -0.131 0.000 2.354 510 A HA 0.845 5.166 4.320 0.002 0.000 0.321 510 A C -0.979 176.580 177.584 -0.042 0.000 1.125 510 A CA -0.592 51.400 52.037 -0.075 0.000 0.799 510 A CB 1.474 20.445 19.000 -0.048 0.000 1.293 510 A HN 1.424 nan 8.150 nan 0.000 0.452 511 V N 1.070 120.975 119.914 -0.016 0.000 2.638 511 V HA 0.329 4.451 4.120 0.002 0.000 0.306 511 V C -0.076 176.022 176.094 0.007 0.000 1.052 511 V CA -0.442 61.856 62.300 -0.003 0.000 0.885 511 V CB 1.703 33.528 31.823 0.003 0.000 0.999 511 V HN 0.972 nan 8.190 nan 0.000 0.424 512 Q N 3.216 123.021 119.800 0.009 0.000 2.664 512 Q HA 0.315 4.657 4.340 0.002 0.000 0.223 512 Q C -0.575 175.432 176.000 0.011 0.000 1.298 512 Q CA -0.209 55.604 55.803 0.017 0.000 0.965 512 Q CB 0.301 29.050 28.738 0.019 0.000 1.510 512 Q HN 0.648 nan 8.270 nan 0.000 0.567 513 I N 1.675 122.251 120.570 0.008 0.000 2.797 513 I HA 0.183 4.354 4.170 0.002 0.000 0.310 513 I C -0.242 175.872 176.117 -0.005 0.000 0.990 513 I CA -0.384 60.913 61.300 -0.004 0.000 1.228 513 I CB 1.284 39.278 38.000 -0.011 0.000 1.406 513 I HN 0.223 nan 8.210 nan 0.000 0.534 514 K N 4.754 125.142 120.400 -0.020 0.000 2.227 514 K HA 0.600 4.921 4.320 0.002 0.000 0.280 514 K C -0.773 175.805 176.600 -0.037 0.000 1.041 514 K CA -0.648 55.625 56.287 -0.024 0.000 0.905 514 K CB 0.791 33.267 32.500 -0.040 0.000 1.068 514 K HN 0.723 nan 8.250 nan 0.000 0.470 515 A N 6.702 129.511 122.820 -0.019 0.000 2.492 515 A HA 0.238 4.559 4.320 0.002 0.000 0.254 515 A C -2.021 175.524 177.584 -0.066 0.000 1.091 515 A CA -1.087 50.932 52.037 -0.029 0.000 0.768 515 A CB -0.286 18.722 19.000 0.013 0.000 1.028 515 A HN 0.627 nan 8.150 nan 0.000 0.498 516 P HA 0.259 nan 4.420 nan 0.000 0.275 516 P C -2.737 174.439 177.300 -0.207 0.000 1.270 516 P CA -1.545 61.444 63.100 -0.185 0.000 0.791 516 P CB -0.626 30.952 31.700 -0.204 0.000 1.089 517 P HA 0.158 nan 4.420 nan 0.000 0.266 517 P C -0.437 176.832 177.300 -0.052 0.000 1.195 517 P CA 0.720 63.430 63.100 -0.650 0.000 0.768 517 P CB 0.274 30.823 31.700 -1.918 0.000 0.838 518 L N 3.122 124.612 121.223 0.446 0.000 2.334 518 L HA 0.511 4.852 4.340 0.002 0.000 0.273 518 L C -0.217 177.011 176.870 0.596 0.000 1.013 518 L CA -0.822 54.290 54.840 0.454 0.000 0.816 518 L CB 1.284 43.525 42.059 0.304 0.000 1.278 518 L HN 0.195 nan 8.230 nan 0.000 0.431 519 L N 3.020 124.455 121.223 0.353 0.000 2.365 519 L HA 0.730 5.071 4.340 0.002 0.000 0.273 519 L C -1.181 175.733 176.870 0.074 0.000 1.000 519 L CA -0.760 54.185 54.840 0.175 0.000 0.819 519 L CB 2.350 44.484 42.059 0.124 0.000 1.284 519 L HN 0.290 nan 8.230 nan 0.000 0.418 520 V N 0.636 120.582 119.914 0.053 0.000 2.808 520 V HA 0.505 4.626 4.120 0.002 0.000 0.308 520 V C -0.268 175.850 176.094 0.040 0.000 1.099 520 V CA -0.693 61.579 62.300 -0.048 0.000 0.920 520 V CB 2.193 33.869 31.823 -0.246 0.000 1.014 520 V HN 0.845 nan 8.190 nan 0.000 0.425 521 T N 0.021 114.563 114.554 -0.020 0.000 2.856 521 T HA 0.869 5.221 4.350 0.002 0.000 0.283 521 T C -0.456 174.242 174.700 -0.005 0.000 1.008 521 T CA -0.736 61.375 62.100 0.018 0.000 0.997 521 T CB 1.854 70.711 68.868 -0.018 0.000 0.992 521 T HN 0.919 nan 8.240 nan 0.000 0.454 522 S N 0.890 116.624 115.700 0.056 0.000 2.552 522 S HA 0.362 4.833 4.470 0.002 0.000 0.272 522 S C 0.143 174.786 174.600 0.071 0.000 1.150 522 S CA -0.553 57.695 58.200 0.079 0.000 0.849 522 S CB 1.246 64.602 63.200 0.259 0.000 1.113 522 S HN 0.925 nan 8.310 nan 0.000 0.458 523 N N 2.154 120.882 118.700 0.046 0.000 2.424 523 N HA 0.137 4.878 4.740 0.002 0.000 0.178 523 N C 0.205 175.726 175.510 0.018 0.000 1.060 523 N CA 0.481 53.550 53.050 0.032 0.000 0.901 523 N CB -0.451 38.052 38.487 0.026 0.000 0.979 523 N HN 0.563 nan 8.380 nan 0.000 0.451 524 I N 1.167 121.744 120.570 0.011 0.000 2.395 524 I HA 0.039 4.210 4.170 0.002 0.000 0.289 524 I C -0.037 176.016 176.117 -0.107 0.000 1.023 524 I CA -0.369 60.888 61.300 -0.072 0.000 1.350 524 I CB 0.837 38.709 38.000 -0.213 0.000 1.409 524 I HN -0.043 nan 8.210 nan 0.000 0.507 525 D N 6.498 126.829 120.400 -0.114 0.000 2.557 525 D HA 0.115 4.756 4.640 0.002 0.000 0.236 525 D C 1.201 177.372 176.300 -0.215 0.000 1.154 525 D CA -0.438 53.476 54.000 -0.144 0.000 0.985 525 D CB 0.763 41.521 40.800 -0.070 0.000 1.010 525 D HN 0.360 nan 8.370 nan 0.000 0.516 526 V N 1.803 121.407 119.914 -0.516 0.000 2.363 526 V HA -0.349 3.773 4.120 0.002 0.000 0.254 526 V C 2.097 178.153 176.094 -0.063 0.000 1.074 526 V CA 1.454 63.445 62.300 -0.514 0.000 1.069 526 V CB -0.813 30.288 31.823 -1.203 0.000 0.659 526 V HN 0.417 nan 8.190 nan 0.000 0.455 527 Q N 0.726 120.490 119.800 -0.060 0.000 2.152 527 Q HA -0.211 4.131 4.340 0.002 0.000 0.206 527 Q C 2.465 178.433 176.000 -0.053 0.000 0.985 527 Q CA 2.402 58.222 55.803 0.029 0.000 0.863 527 Q CB -0.553 28.133 28.738 -0.086 0.000 0.904 527 Q HN 0.814 nan 8.270 nan 0.000 0.422 528 A N 0.762 123.569 122.820 -0.021 0.000 1.855 528 A HA -0.066 4.255 4.320 0.002 0.000 0.213 528 A C 1.000 178.618 177.584 0.058 0.000 1.195 528 A CA 0.181 52.207 52.037 -0.018 0.000 0.610 528 A CB -0.307 18.681 19.000 -0.020 0.000 0.837 528 A HN 0.239 nan 8.150 nan 0.000 0.444 529 E N 0.949 121.216 120.200 0.111 0.000 2.481 529 E HA -0.002 4.349 4.350 0.002 0.000 0.263 529 E C -0.009 176.670 176.600 0.132 0.000 0.992 529 E CA 0.428 56.891 56.400 0.105 0.000 0.938 529 E CB 0.386 30.186 29.700 0.167 0.000 0.933 529 E HN 0.378 nan 8.360 nan 0.000 0.453 530 D N 3.702 124.120 120.400 0.031 0.000 2.333 530 D HA -0.071 4.570 4.640 0.002 0.000 0.208 530 D C 1.396 177.664 176.300 -0.053 0.000 0.984 530 D CA 0.398 54.428 54.000 0.050 0.000 0.873 530 D CB 0.105 40.915 40.800 0.016 0.000 0.935 530 D HN 0.498 nan 8.370 nan 0.000 0.521 531 R N 0.142 120.509 120.500 -0.221 0.000 2.280 531 R HA -0.050 4.292 4.340 0.002 0.000 0.207 531 R C 0.757 176.861 176.300 -0.326 0.000 1.043 531 R CA 0.633 56.538 56.100 -0.325 0.000 1.006 531 R CB -0.550 29.454 30.300 -0.492 0.000 0.885 531 R HN 0.250 nan 8.270 nan 0.000 0.467 532 Y N 0.846 121.094 120.300 -0.087 0.000 2.756 532 Y HA 0.120 4.671 4.550 0.002 0.000 0.300 532 Y C 1.476 177.101 175.900 -0.459 0.000 1.113 532 Y CA -0.942 57.052 58.100 -0.176 0.000 1.291 532 Y CB 0.578 38.919 38.460 -0.198 0.000 1.175 532 Y HN -0.019 nan 8.280 nan 0.000 0.534 533 L N 0.015 121.076 121.223 -0.270 0.000 2.021 533 L HA -0.321 4.021 4.340 0.002 0.000 0.215 533 L C 2.122 178.830 176.870 -0.269 0.000 1.074 533 L CA 2.100 56.700 54.840 -0.401 0.000 0.760 533 L CB -0.840 41.212 42.059 -0.011 0.000 0.889 533 L HN 0.384 nan 8.230 nan 0.000 0.433 534 Y N -0.170 120.041 120.300 -0.148 0.000 2.114 534 Y HA -0.277 4.274 4.550 0.002 0.000 0.282 534 Y C 2.293 178.163 175.900 -0.050 0.000 1.165 534 Y CA 2.255 60.323 58.100 -0.054 0.000 1.148 534 Y CB -0.323 38.138 38.460 0.002 0.000 0.972 534 Y HN 0.237 nan 8.280 nan 0.000 0.504 535 L N -1.276 119.969 121.223 0.037 0.000 2.362 535 L HA -0.205 4.136 4.340 0.002 0.000 0.219 535 L C 2.064 178.912 176.870 -0.037 0.000 1.134 535 L CA 1.039 55.885 54.840 0.010 0.000 0.807 535 L CB -0.913 41.152 42.059 0.011 0.000 0.927 535 L HN 0.379 nan 8.230 nan 0.000 0.447 536 H N 0.491 119.549 119.070 -0.019 0.000 2.252 536 H HA -0.202 4.356 4.556 0.002 0.000 0.292 536 H C 2.511 177.806 175.328 -0.054 0.000 1.082 536 H CA 1.821 57.839 56.048 -0.049 0.000 1.229 536 H CB -0.055 29.683 29.762 -0.039 0.000 1.353 536 H HN 0.421 nan 8.280 nan 0.000 0.488 537 S N 0.567 116.306 115.700 0.064 0.000 2.555 537 S HA 0.004 4.475 4.470 0.002 0.000 0.230 537 S C 1.505 176.106 174.600 0.000 0.000 0.978 537 S CA 0.486 58.689 58.200 0.006 0.000 0.934 537 S CB 0.120 63.300 63.200 -0.033 0.000 0.766 537 S HN 0.338 nan 8.310 nan 0.000 0.533 538 R N 0.543 121.045 120.500 0.004 0.000 2.546 538 R HA 0.387 4.728 4.340 0.002 0.000 0.320 538 R C -1.072 175.289 176.300 0.102 0.000 1.021 538 R CA -0.022 56.107 56.100 0.049 0.000 1.088 538 R CB 0.978 31.304 30.300 0.044 0.000 1.278 538 R HN 0.252 nan 8.270 nan 0.000 0.557 539 V N 1.412 121.377 119.914 0.084 0.000 2.532 539 V HA 0.152 4.273 4.120 0.002 0.000 0.294 539 V C -0.502 175.632 176.094 0.068 0.000 1.036 539 V CA -0.866 61.497 62.300 0.105 0.000 0.876 539 V CB 1.962 33.849 31.823 0.107 0.000 1.012 539 V HN 0.156 nan 8.190 nan 0.000 0.432 540 Q N 2.289 122.144 119.800 0.091 0.000 2.307 540 Q HA 0.334 4.676 4.340 0.002 0.000 0.261 540 Q C -0.111 175.917 176.000 0.046 0.000 1.051 540 Q CA 0.084 55.927 55.803 0.066 0.000 0.911 540 Q CB 1.065 29.894 28.738 0.151 0.000 1.227 540 Q HN 0.734 nan 8.270 nan 0.000 0.418 541 T N 3.978 118.495 114.554 -0.063 0.000 2.744 541 T HA 0.412 4.763 4.350 0.002 0.000 0.291 541 T C -0.680 173.885 174.700 -0.226 0.000 0.957 541 T CA -0.180 61.859 62.100 -0.102 0.000 1.002 541 T CB 0.203 69.006 68.868 -0.108 0.000 0.919 541 T HN 0.260 nan 8.240 nan 0.000 0.468 542 F N 3.409 123.129 119.950 -0.383 0.000 2.469 542 F HA 0.545 5.073 4.527 0.002 0.000 0.332 542 F C 0.807 176.429 175.800 -0.296 0.000 1.103 542 F CA -1.193 56.605 58.000 -0.336 0.000 0.979 542 F CB 1.569 40.192 39.000 -0.628 0.000 1.137 542 F HN 0.351 nan 8.300 nan 0.000 0.463 543 R N 2.665 123.216 120.500 0.086 0.000 2.513 543 R HA 0.528 4.869 4.340 0.002 0.000 0.301 543 R C -2.068 174.449 176.300 0.360 0.000 0.968 543 R CA -0.679 55.481 56.100 0.099 0.000 0.872 543 R CB 1.256 31.574 30.300 0.031 0.000 1.177 543 R HN 0.299 nan 8.270 nan 0.000 0.444 544 F N 2.740 122.730 119.950 0.066 0.000 2.350 544 F HA 0.300 4.828 4.527 0.002 0.000 0.365 544 F C 1.100 176.891 175.800 -0.015 0.000 1.122 544 F CA -1.170 56.839 58.000 0.016 0.000 1.139 544 F CB 1.167 40.220 39.000 0.088 0.000 1.220 544 F HN 0.630 nan 8.300 nan 0.000 0.499 545 E N 0.705 120.960 120.200 0.092 0.000 2.340 545 E HA 0.015 4.366 4.350 0.002 0.000 0.198 545 E C 0.415 176.984 176.600 -0.052 0.000 0.961 545 E CA 0.222 56.630 56.400 0.013 0.000 0.905 545 E CB 0.304 29.990 29.700 -0.023 0.000 0.884 545 E HN 0.460 nan 8.360 nan 0.000 0.491 546 Q N 1.684 121.387 119.800 -0.161 0.000 2.352 546 Q HA 0.273 4.614 4.340 0.002 0.000 0.260 546 Q C -2.269 173.697 176.000 -0.057 0.000 0.976 546 Q CA -2.019 53.636 55.803 -0.248 0.000 0.881 546 Q CB 0.197 28.516 28.738 -0.698 0.000 1.235 546 Q HN -0.020 nan 8.270 nan 0.000 0.419 547 P HA 0.269 nan 4.420 nan 0.000 0.288 547 P C -0.161 177.238 177.300 0.165 0.000 1.267 547 P CA -0.311 62.845 63.100 0.093 0.000 0.815 547 P CB 1.085 32.818 31.700 0.055 0.000 0.989 548 C N 0.457 119.835 119.300 0.129 0.000 2.611 548 C HA 0.063 4.524 4.460 0.002 0.000 0.282 548 C C 2.705 177.718 174.990 0.038 0.000 1.321 548 C CA 1.428 60.492 59.018 0.077 0.000 1.747 548 C CB -1.781 26.017 27.740 0.097 0.000 2.124 548 C HN 0.769 nan 8.230 nan 0.000 0.531 549 T N 1.354 115.937 114.554 0.048 0.000 2.802 549 T HA -0.321 4.030 4.350 0.002 0.000 0.240 549 T C 0.850 175.560 174.700 0.017 0.000 1.158 549 T CA 2.834 64.953 62.100 0.031 0.000 1.120 549 T CB -2.009 66.878 68.868 0.032 0.000 0.809 549 T HN 0.714 nan 8.240 nan 0.000 0.494 550 D N 0.979 121.385 120.400 0.010 0.000 2.793 550 D HA 0.448 5.089 4.640 0.002 0.000 0.230 550 D C 0.798 177.095 176.300 -0.006 0.000 1.139 550 D CA 1.546 55.544 54.000 -0.003 0.000 0.838 550 D CB -0.842 39.947 40.800 -0.019 0.000 1.149 550 D HN 1.344 nan 8.370 nan 0.000 0.526 551 E N -0.910 119.288 120.200 -0.003 0.000 2.614 551 E HA 0.518 4.870 4.350 0.002 0.000 0.192 551 E C 1.132 177.730 176.600 -0.003 0.000 0.930 551 E CA 0.598 56.997 56.400 -0.002 0.000 1.346 551 E CB -0.538 29.163 29.700 0.002 0.000 1.252 551 E HN 1.490 nan 8.360 nan 0.000 0.647 552 S N 0.469 116.167 115.700 -0.002 0.000 2.466 552 S HA 0.555 5.026 4.470 0.002 0.000 0.286 552 S C 1.683 176.281 174.600 -0.004 0.000 1.221 552 S CA 0.684 58.882 58.200 -0.002 0.000 1.091 552 S CB -0.549 62.650 63.200 -0.001 0.000 0.956 552 S HN 1.859 nan 8.310 nan 0.000 0.501 553 G N 1.481 110.279 108.800 -0.005 0.000 4.951 553 G HA2 0.056 4.017 3.960 0.002 0.000 0.295 553 G HA3 0.056 4.017 3.960 0.002 0.000 0.295 553 G C 0.439 175.335 174.900 -0.008 0.000 1.540 553 G CA 0.655 45.751 45.100 -0.006 0.000 1.044 553 G HN 1.822 nan 8.290 nan 0.000 0.731 554 E N 1.523 121.718 120.200 -0.008 0.000 2.220 554 E HA 0.611 4.963 4.350 0.002 0.000 0.272 554 E C 0.586 177.181 176.600 -0.008 0.000 1.099 554 E CA 1.265 57.660 56.400 -0.009 0.000 0.907 554 E CB -0.518 29.176 29.700 -0.009 0.000 1.022 554 E HN 2.032 nan 8.360 nan 0.000 0.428 555 Q N 4.380 124.173 119.800 -0.012 0.000 2.359 555 Q HA 0.357 4.698 4.340 0.002 0.000 0.249 555 Q C -0.703 175.291 176.000 -0.010 0.000 1.181 555 Q CA -0.716 55.080 55.803 -0.013 0.000 0.897 555 Q CB -0.902 27.823 28.738 -0.021 0.000 1.424 555 Q HN 0.787 nan 8.270 nan 0.000 0.478 556 P HA 0.016 nan 4.420 nan 0.000 0.299 556 P C -0.292 177.057 177.300 0.081 0.000 1.423 556 P CA -0.345 62.792 63.100 0.060 0.000 0.867 556 P CB 0.219 31.949 31.700 0.050 0.000 1.610 557 F N -0.236 119.638 119.950 -0.126 0.000 2.429 557 F HA 0.321 4.849 4.527 0.002 0.000 0.348 557 F C 1.077 176.772 175.800 -0.175 0.000 1.109 557 F CA 0.513 58.419 58.000 -0.158 0.000 1.232 557 F CB -0.166 38.726 39.000 -0.180 0.000 1.157 557 F HN 0.264 nan 8.300 nan 0.000 0.564 558 N N 3.557 122.121 118.700 -0.227 0.000 2.976 558 N HA 0.176 4.917 4.740 0.002 0.000 0.249 558 N C -1.684 173.661 175.510 -0.274 0.000 1.258 558 N CA -0.376 52.556 53.050 -0.196 0.000 0.864 558 N CB 0.424 38.825 38.487 -0.144 0.000 1.551 558 N HN 0.251 nan 8.380 nan 0.000 0.607 559 I N 2.152 122.561 120.570 -0.268 0.000 2.618 559 I HA 0.180 4.351 4.170 0.002 0.000 0.284 559 I C 1.169 177.188 176.117 -0.162 0.000 1.146 559 I CA 0.170 61.286 61.300 -0.307 0.000 1.425 559 I CB 0.080 37.860 38.000 -0.366 0.000 1.383 559 I HN 0.659 nan 8.210 nan 0.000 0.562 560 T N 0.823 115.291 114.554 -0.143 0.000 2.930 560 T HA 0.301 4.653 4.350 0.002 0.000 0.290 560 T C 0.831 175.627 174.700 0.160 0.000 1.052 560 T CA -0.769 61.332 62.100 0.002 0.000 1.017 560 T CB 2.217 71.068 68.868 -0.027 0.000 1.137 560 T HN 0.500 nan 8.240 nan 0.000 0.511 561 D N 0.976 121.554 120.400 0.298 0.000 2.170 561 D HA -0.211 4.430 4.640 0.002 0.000 0.193 561 D C 2.275 178.846 176.300 0.453 0.000 1.004 561 D CA 1.957 56.287 54.000 0.551 0.000 0.860 561 D CB -0.643 40.448 40.800 0.485 0.000 0.931 561 D HN 0.767 nan 8.370 nan 0.000 0.448 562 A N 1.365 124.338 122.820 0.255 0.000 1.851 562 A HA -0.249 4.073 4.320 0.002 0.000 0.216 562 A C 1.929 179.610 177.584 0.162 0.000 1.195 562 A CA 2.373 54.530 52.037 0.199 0.000 0.622 562 A CB -0.873 18.192 19.000 0.108 0.000 0.831 562 A HN 0.144 nan 8.150 nan 0.000 0.444 563 D N -1.244 119.180 120.400 0.040 0.000 2.133 563 D HA -0.242 4.399 4.640 0.002 0.000 0.192 563 D C 1.588 177.865 176.300 -0.038 0.000 1.001 563 D CA 1.801 55.756 54.000 -0.075 0.000 0.844 563 D CB -0.345 40.280 40.800 -0.291 0.000 0.944 563 D HN 0.758 nan 8.370 nan 0.000 0.447 564 W N 1.226 122.505 121.300 -0.036 0.000 2.363 564 W HA -0.073 4.588 4.660 0.002 0.000 0.296 564 W C 2.428 178.872 176.519 -0.124 0.000 1.212 564 W CA 0.499 57.686 57.345 -0.263 0.000 1.260 564 W CB -0.017 28.971 29.460 -0.788 0.000 1.131 564 W HN -0.075 nan 8.180 nan 0.000 0.530 565 K N 0.303 120.886 120.400 0.306 0.000 1.978 565 K HA -0.224 4.097 4.320 0.002 0.000 0.214 565 K C 2.197 179.044 176.600 0.413 0.000 1.049 565 K CA 2.207 58.786 56.287 0.487 0.000 0.939 565 K CB -0.642 32.121 32.500 0.438 0.000 0.721 565 K HN -0.099 nan 8.250 nan 0.000 0.441 566 S N 0.542 116.435 115.700 0.321 0.000 2.378 566 S HA -0.230 4.241 4.470 0.002 0.000 0.229 566 S C 1.595 176.364 174.600 0.282 0.000 1.052 566 S CA 1.822 60.201 58.200 0.297 0.000 1.084 566 S CB -0.601 62.816 63.200 0.362 0.000 0.950 566 S HN 0.421 nan 8.310 nan 0.000 0.440 567 F N 1.180 121.250 119.950 0.201 0.000 2.063 567 F HA -0.215 4.314 4.527 0.002 0.000 0.298 567 F C 1.802 177.616 175.800 0.023 0.000 1.109 567 F CA 1.659 59.724 58.000 0.108 0.000 1.212 567 F CB -0.467 38.558 39.000 0.042 0.000 0.973 567 F HN 0.156 nan 8.300 nan 0.000 0.480 568 F N -0.210 119.945 119.950 0.341 0.000 2.074 568 F HA -0.148 4.380 4.527 0.002 0.000 0.293 568 F C 2.345 178.311 175.800 0.277 0.000 1.116 568 F CA 1.578 59.744 58.000 0.277 0.000 1.212 568 F CB -1.301 37.975 39.000 0.460 0.000 0.998 568 F HN -0.227 nan 8.300 nan 0.000 0.471 569 V N 0.418 120.626 119.914 0.491 0.000 2.218 569 V HA -0.400 3.721 4.120 0.002 0.000 0.251 569 V C 2.469 178.649 176.094 0.142 0.000 1.057 569 V CA 2.425 64.906 62.300 0.301 0.000 1.022 569 V CB -0.751 31.185 31.823 0.187 0.000 0.645 569 V HN 0.262 nan 8.190 nan 0.000 0.451 570 R N -0.855 119.620 120.500 -0.043 0.000 2.241 570 R HA -0.003 4.339 4.340 0.002 0.000 0.224 570 R C 1.635 177.756 176.300 -0.298 0.000 1.101 570 R CA 0.942 56.891 56.100 -0.252 0.000 0.995 570 R CB -0.062 29.883 30.300 -0.592 0.000 0.870 570 R HN 0.484 nan 8.270 nan 0.000 0.463 571 L N -0.387 120.675 121.223 -0.269 0.000 2.910 571 L HA 0.050 4.392 4.340 0.002 0.000 0.252 571 L C 1.392 178.209 176.870 -0.089 0.000 1.195 571 L CA -0.510 54.140 54.840 -0.317 0.000 1.003 571 L CB 0.032 41.682 42.059 -0.682 0.000 1.328 571 L HN 0.343 nan 8.230 nan 0.000 0.540 572 W N 1.606 122.860 121.300 -0.077 0.000 2.335 572 W HA -0.186 4.476 4.660 0.002 0.000 0.311 572 W C 1.775 178.290 176.519 -0.005 0.000 1.213 572 W CA 2.226 59.585 57.345 0.024 0.000 1.274 572 W CB -0.246 29.238 29.460 0.040 0.000 1.148 572 W HN 0.283 nan 8.180 nan 0.000 0.498 573 G N 0.692 109.629 108.800 0.228 0.000 2.480 573 G HA2 -0.307 3.654 3.960 0.002 0.000 0.216 573 G HA3 -0.307 3.654 3.960 0.002 0.000 0.216 573 G C 1.691 176.594 174.900 0.006 0.000 1.200 573 G CA 1.233 46.407 45.100 0.123 0.000 0.782 573 G HN 0.245 nan 8.290 nan 0.000 0.554 574 R N -0.240 120.232 120.500 -0.047 0.000 2.120 574 R HA 0.076 4.418 4.340 0.002 0.000 0.234 574 R C 2.499 178.745 176.300 -0.091 0.000 1.123 574 R CA 0.632 56.688 56.100 -0.074 0.000 0.975 574 R CB -0.414 29.823 30.300 -0.105 0.000 0.866 574 R HN 0.336 nan 8.270 nan 0.000 0.446 575 L N 0.679 121.823 121.223 -0.132 0.000 2.551 575 L HA -0.073 4.268 4.340 0.002 0.000 0.228 575 L C 0.167 176.958 176.870 -0.132 0.000 1.153 575 L CA 0.329 55.088 54.840 -0.135 0.000 0.851 575 L CB -0.290 41.674 42.059 -0.159 0.000 0.959 575 L HN 0.223 nan 8.230 nan 0.000 0.451 576 D N 0.252 120.580 120.400 -0.120 0.000 2.746 576 D HA -0.195 4.446 4.640 0.002 0.000 0.236 576 D C -0.178 176.044 176.300 -0.130 0.000 1.129 576 D CA 0.597 54.548 54.000 -0.081 0.000 0.691 576 D CB -1.020 39.754 40.800 -0.043 0.000 1.077 576 D HN 0.162 nan 8.370 nan 0.000 0.432 577 L N 0.000 121.050 121.223 -0.288 0.000 2.949 577 L HA 0.000 4.341 4.340 0.002 0.000 0.249 577 L CA 0.000 54.606 54.840 -0.390 0.000 0.813 577 L CB 0.000 41.289 42.059 -1.284 0.000 0.961 577 L HN 0.000 nan 8.230 nan 0.000 0.502