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_C 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 0.000 174.713 174.700 0.021 0.000 1.109 308 T CA 0.000 62.109 62.100 0.015 0.000 1.349 308 T CB 0.000 68.877 68.868 0.015 0.000 0.612 309 E N -0.041 120.176 120.200 0.029 0.000 4.170 309 E HA 0.655 4.924 4.350 -0.134 0.000 0.215 309 E C -0.027 176.610 176.600 0.061 0.000 1.119 309 E CA 0.346 56.769 56.400 0.039 0.000 1.396 309 E CB -0.200 29.518 29.700 0.031 0.000 1.182 309 E HN 1.325 nan 8.360 nan 0.000 0.438 310 K N 0.481 120.919 120.400 0.063 0.000 2.156 310 K HA 0.758 4.998 4.320 -0.134 0.000 0.271 310 K C -0.328 176.347 176.600 0.125 0.000 0.995 310 K CA -0.779 55.558 56.287 0.084 0.000 0.890 310 K CB 0.710 33.237 32.500 0.046 0.000 1.073 310 K HN 0.792 nan 8.250 nan 0.000 0.454 311 F N 2.711 122.684 119.950 0.038 0.000 2.502 311 F HA 0.320 4.766 4.527 -0.134 0.000 0.371 311 F C -0.051 175.783 175.800 0.058 0.000 1.083 311 F CA -0.947 57.085 58.000 0.054 0.000 1.174 311 F CB 0.588 39.614 39.000 0.042 0.000 1.096 311 F HN 0.651 nan 8.300 nan 0.000 0.545 312 D N 6.222 126.365 120.400 -0.428 0.000 2.396 312 D HA 0.093 4.653 4.640 -0.134 0.000 0.225 312 D C 0.781 176.655 176.300 -0.710 0.000 1.121 312 D CA -0.323 53.390 54.000 -0.478 0.000 0.853 312 D CB 0.254 40.953 40.800 -0.167 0.000 1.043 312 D HN 0.460 nan 8.370 nan 0.000 0.500 313 F N 3.768 123.129 119.950 -0.982 0.000 2.046 313 F HA -0.011 4.435 4.527 -0.135 0.000 0.297 313 F C 2.206 177.887 175.800 -0.198 0.000 1.123 313 F CA 2.263 59.903 58.000 -0.600 0.000 1.199 313 F CB -0.622 38.192 39.000 -0.310 0.000 0.972 313 F HN 0.489 nan 8.300 nan 0.000 0.474 314 G N -0.847 107.857 108.800 -0.160 0.000 2.545 314 G HA2 -0.351 3.529 3.960 -0.134 0.000 0.222 314 G HA3 -0.351 3.529 3.960 -0.134 0.000 0.222 314 G C 1.638 176.430 174.900 -0.180 0.000 1.126 314 G CA 1.684 46.692 45.100 -0.154 0.000 0.754 314 G HN 0.443 nan 8.290 nan 0.000 0.583 315 T N 0.556 115.022 114.554 -0.147 0.000 2.643 315 T HA -0.149 4.121 4.350 -0.134 0.000 0.264 315 T C 2.267 176.943 174.700 -0.041 0.000 1.045 315 T CA 1.482 63.550 62.100 -0.053 0.000 1.155 315 T CB -0.259 68.611 68.868 0.005 0.000 0.863 315 T HN 0.296 nan 8.240 nan 0.000 0.420 316 M N 0.965 120.484 119.600 -0.135 0.000 2.089 316 M HA -0.180 4.219 4.480 -0.134 0.000 0.257 316 M C 2.171 178.393 176.300 -0.131 0.000 1.071 316 M CA 1.692 56.837 55.300 -0.259 0.000 1.096 316 M CB -0.465 31.891 32.600 -0.407 0.000 1.330 316 M HN 0.100 nan 8.290 nan 0.000 0.403 317 V N 0.557 120.284 119.914 -0.311 0.000 2.231 317 V HA -0.347 3.693 4.120 -0.134 0.000 0.248 317 V C 2.487 178.598 176.094 0.029 0.000 1.054 317 V CA 2.067 64.268 62.300 -0.165 0.000 1.015 317 V CB -1.153 30.531 31.823 -0.231 0.000 0.638 317 V HN 0.559 nan 8.190 nan 0.000 0.444 318 Q N -1.198 118.598 119.800 -0.006 0.000 2.012 318 Q HA -0.307 3.952 4.340 -0.134 0.000 0.211 318 Q C 1.919 177.975 176.000 0.092 0.000 1.009 318 Q CA 2.811 58.619 55.803 0.008 0.000 0.866 318 Q CB -0.692 28.033 28.738 -0.021 0.000 0.945 318 Q HN 0.820 nan 8.270 nan 0.000 0.414 319 W N 0.760 122.029 121.300 -0.052 0.000 2.285 319 W HA -0.350 4.231 4.660 -0.132 0.000 0.333 319 W C 2.387 178.910 176.519 0.007 0.000 1.290 319 W CA 3.208 60.546 57.345 -0.011 0.000 1.234 319 W CB -0.969 28.537 29.460 0.077 0.000 1.154 319 W HN 0.221 nan 8.180 nan 0.000 0.463 320 A N -0.565 122.290 122.820 0.059 0.000 1.903 320 A HA -0.347 3.893 4.320 -0.134 0.000 0.219 320 A C 1.982 179.447 177.584 -0.199 0.000 1.191 320 A CA 2.227 54.154 52.037 -0.183 0.000 0.638 320 A CB -1.883 17.178 19.000 0.102 0.000 0.823 320 A HN 0.711 nan 8.150 nan 0.000 0.451 321 Y N 1.206 121.414 120.300 -0.153 0.000 2.128 321 Y HA -0.245 4.225 4.550 -0.134 0.000 0.284 321 Y C 1.987 177.729 175.900 -0.262 0.000 1.154 321 Y CA 2.103 60.127 58.100 -0.127 0.000 1.149 321 Y CB -0.302 38.137 38.460 -0.036 0.000 0.976 321 Y HN 0.389 nan 8.280 nan 0.000 0.505 322 D N -0.816 119.515 120.400 -0.116 0.000 2.123 322 D HA -0.209 4.351 4.640 -0.134 0.000 0.196 322 D C 1.657 177.585 176.300 -0.621 0.000 0.992 322 D CA 1.754 55.550 54.000 -0.340 0.000 0.833 322 D CB -0.464 40.073 40.800 -0.438 0.000 0.954 322 D HN 0.577 nan 8.370 nan 0.000 0.455 323 H N 0.342 118.991 119.070 -0.701 0.000 2.539 323 H HA 0.149 4.624 4.556 -0.134 0.000 0.267 323 H C 0.508 175.323 175.328 -0.855 0.000 0.982 323 H CA 0.225 55.673 56.048 -1.000 0.000 1.146 323 H CB 0.354 28.928 29.762 -1.981 0.000 1.382 323 H HN 0.162 nan 8.280 nan 0.000 0.577 324 K N 0.186 120.278 120.400 -0.512 0.000 3.069 324 K HA -0.211 4.029 4.320 -0.134 0.000 0.267 324 K C -0.878 175.661 176.600 -0.101 0.000 1.082 324 K CA 0.368 56.458 56.287 -0.328 0.000 0.782 324 K CB -1.913 30.429 32.500 -0.264 0.000 1.230 324 K HN 0.502 nan 8.250 nan 0.000 0.488 325 Y N -0.125 120.070 120.300 -0.176 0.000 2.539 325 Y HA 0.212 4.682 4.550 -0.135 0.000 0.352 325 Y C 1.362 177.212 175.900 -0.083 0.000 1.004 325 Y CA -0.496 57.522 58.100 -0.137 0.000 1.278 325 Y CB 0.896 39.224 38.460 -0.219 0.000 1.136 325 Y HN 0.247 nan 8.280 nan 0.000 0.528 326 A N 2.830 125.708 122.820 0.097 0.000 2.382 326 A HA 0.084 4.324 4.320 -0.134 0.000 0.228 326 A C 0.290 177.893 177.584 0.031 0.000 1.217 326 A CA -0.323 51.742 52.037 0.046 0.000 0.923 326 A CB 0.085 19.092 19.000 0.012 0.000 0.979 326 A HN 0.769 nan 8.150 nan 0.000 0.515 327 E N 0.215 120.432 120.200 0.027 0.000 2.166 327 E HA 0.418 4.687 4.350 -0.134 0.000 0.275 327 E C -0.326 176.289 176.600 0.025 0.000 0.941 327 E CA -0.626 55.782 56.400 0.013 0.000 0.784 327 E CB 1.185 30.884 29.700 -0.002 0.000 1.115 327 E HN 0.286 nan 8.360 nan 0.000 0.399 328 E N 1.790 122.011 120.200 0.035 0.000 2.072 328 E HA -0.359 3.910 4.350 -0.134 0.000 0.218 328 E C 1.779 178.415 176.600 0.061 0.000 1.051 328 E CA 2.222 58.658 56.400 0.059 0.000 0.880 328 E CB -0.244 29.489 29.700 0.054 0.000 0.783 328 E HN 0.668 nan 8.360 nan 0.000 0.473 329 S N 0.455 116.178 115.700 0.038 0.000 2.426 329 S HA -0.393 3.997 4.470 -0.134 0.000 0.259 329 S C 1.926 176.557 174.600 0.051 0.000 1.096 329 S CA 2.431 60.649 58.200 0.031 0.000 1.219 329 S CB -0.272 62.922 63.200 -0.008 0.000 1.124 329 S HN 0.237 nan 8.310 nan 0.000 0.436 330 K N 0.207 120.612 120.400 0.008 0.000 1.984 330 K HA -0.004 4.236 4.320 -0.134 0.000 0.209 330 K C 2.220 178.828 176.600 0.013 0.000 1.046 330 K CA 1.739 58.007 56.287 -0.031 0.000 0.934 330 K CB -0.442 31.940 32.500 -0.196 0.000 0.717 330 K HN 0.520 nan 8.250 nan 0.000 0.438 331 I N 1.125 121.716 120.570 0.034 0.000 2.103 331 I HA -0.405 3.685 4.170 -0.134 0.000 0.241 331 I C 2.482 178.719 176.117 0.201 0.000 1.036 331 I CA 1.684 63.093 61.300 0.181 0.000 1.300 331 I CB -0.555 37.541 38.000 0.160 0.000 1.010 331 I HN 0.358 nan 8.210 nan 0.000 0.406 332 A N -0.116 122.791 122.820 0.144 0.000 1.865 332 A HA -0.300 3.940 4.320 -0.134 0.000 0.217 332 A C 2.282 179.985 177.584 0.199 0.000 1.191 332 A CA 2.052 54.183 52.037 0.156 0.000 0.623 332 A CB -1.173 17.954 19.000 0.213 0.000 0.826 332 A HN 0.554 nan 8.150 nan 0.000 0.444 333 Y N 0.465 120.810 120.300 0.075 0.000 2.089 333 Y HA -0.193 4.276 4.550 -0.134 0.000 0.282 333 Y C 2.359 178.305 175.900 0.077 0.000 1.139 333 Y CA 2.426 60.561 58.100 0.057 0.000 1.123 333 Y CB -0.590 37.877 38.460 0.011 0.000 0.980 333 Y HN 0.365 nan 8.280 nan 0.000 0.493 334 E N -0.703 119.511 120.200 0.024 0.000 2.118 334 E HA -0.244 4.026 4.350 -0.134 0.000 0.195 334 E C 2.014 178.728 176.600 0.190 0.000 0.992 334 E CA 1.609 58.018 56.400 0.016 0.000 0.804 334 E CB -0.725 29.016 29.700 0.068 0.000 0.741 334 E HN 0.630 nan 8.360 nan 0.000 0.458 335 Y N 0.131 120.415 120.300 -0.026 0.000 2.133 335 Y HA -0.054 4.416 4.550 -0.133 0.000 0.287 335 Y C 2.144 177.823 175.900 -0.368 0.000 1.134 335 Y CA 1.377 59.132 58.100 -0.575 0.000 1.133 335 Y CB -0.952 37.019 38.460 -0.816 0.000 0.987 335 Y HN 0.082 nan 8.280 nan 0.000 0.502 336 A N -0.048 122.700 122.820 -0.121 0.000 2.093 336 A HA -0.215 4.024 4.320 -0.134 0.000 0.222 336 A C 2.328 179.801 177.584 -0.185 0.000 1.162 336 A CA 1.932 53.912 52.037 -0.095 0.000 0.655 336 A CB -1.122 17.905 19.000 0.045 0.000 0.805 336 A HN 0.566 nan 8.150 nan 0.000 0.461 337 L N -1.412 119.662 121.223 -0.249 0.000 2.068 337 L HA -0.070 4.190 4.340 -0.134 0.000 0.204 337 L C 2.839 179.593 176.870 -0.194 0.000 1.076 337 L CA 0.898 55.597 54.840 -0.235 0.000 0.753 337 L CB -0.437 41.439 42.059 -0.304 0.000 0.910 337 L HN 0.391 nan 8.230 nan 0.000 0.439 338 A N -0.103 122.578 122.820 -0.231 0.000 2.248 338 A HA 0.032 4.272 4.320 -0.134 0.000 0.210 338 A C 2.285 179.672 177.584 -0.329 0.000 1.174 338 A CA 1.038 52.930 52.037 -0.242 0.000 0.750 338 A CB -0.539 18.296 19.000 -0.275 0.000 0.780 338 A HN 0.400 nan 8.150 nan 0.000 0.478 339 A N -0.406 122.219 122.820 -0.325 0.000 2.067 339 A HA 0.162 4.402 4.320 -0.134 0.000 0.219 339 A C 2.243 179.726 177.584 -0.168 0.000 1.158 339 A CA 1.533 53.405 52.037 -0.275 0.000 0.661 339 A CB -0.954 17.928 19.000 -0.197 0.000 0.801 339 A HN 0.646 nan 8.150 nan 0.000 0.452 340 G N 0.029 108.749 108.800 -0.132 0.000 2.421 340 G HA2 -0.094 3.786 3.960 -0.134 0.000 0.216 340 G HA3 -0.094 3.786 3.960 -0.134 0.000 0.216 340 G C 1.247 176.101 174.900 -0.076 0.000 1.171 340 G CA 1.419 46.467 45.100 -0.086 0.000 0.775 340 G HN 1.048 nan 8.290 nan 0.000 0.543 341 S N -0.697 114.953 115.700 -0.084 0.000 2.499 341 S HA 0.419 4.809 4.470 -0.134 0.000 0.238 341 S C -0.815 173.739 174.600 -0.077 0.000 1.205 341 S CA -0.577 57.586 58.200 -0.062 0.000 1.203 341 S CB 0.674 63.853 63.200 -0.034 0.000 0.954 341 S HN 0.161 nan 8.310 nan 0.000 0.484 342 D N 1.468 121.799 120.400 -0.115 0.000 2.452 342 D HA 0.155 4.715 4.640 -0.134 0.000 0.226 342 D C 1.027 177.253 176.300 -0.122 0.000 1.366 342 D CA 0.019 53.940 54.000 -0.133 0.000 0.986 342 D CB 1.900 42.555 40.800 -0.240 0.000 1.420 342 D HN 0.237 nan 8.370 nan 0.000 0.583 343 S N 3.534 119.199 115.700 -0.059 0.000 2.374 343 S HA -0.278 4.111 4.470 -0.134 0.000 0.227 343 S C 1.588 176.186 174.600 -0.004 0.000 1.037 343 S CA 1.492 59.676 58.200 -0.027 0.000 1.024 343 S CB -0.168 63.031 63.200 -0.002 0.000 0.861 343 S HN 0.510 nan 8.310 nan 0.000 0.456 344 N N 2.353 121.061 118.700 0.013 0.000 2.106 344 N HA 0.060 4.720 4.740 -0.134 0.000 0.188 344 N C 1.867 177.445 175.510 0.114 0.000 1.029 344 N CA 1.622 54.748 53.050 0.126 0.000 0.848 344 N CB -0.841 37.752 38.487 0.177 0.000 1.007 344 N HN 0.522 nan 8.380 nan 0.000 0.423 345 A N 0.586 123.249 122.820 -0.262 0.000 1.902 345 A HA -0.141 4.098 4.320 -0.134 0.000 0.217 345 A C 2.268 179.744 177.584 -0.180 0.000 1.181 345 A CA 1.427 53.057 52.037 -0.678 0.000 0.623 345 A CB -0.675 17.534 19.000 -1.318 0.000 0.818 345 A HN 0.358 nan 8.150 nan 0.000 0.443 346 R N -0.605 119.809 120.500 -0.142 0.000 2.081 346 R HA -0.122 4.137 4.340 -0.134 0.000 0.235 346 R C 2.354 178.648 176.300 -0.010 0.000 1.131 346 R CA 1.346 57.405 56.100 -0.067 0.000 0.960 346 R CB -0.376 29.887 30.300 -0.062 0.000 0.856 346 R HN 0.487 nan 8.270 nan 0.000 0.436 347 A N 0.382 123.230 122.820 0.047 0.000 1.933 347 A HA -0.209 4.031 4.320 -0.134 0.000 0.218 347 A C 1.920 179.513 177.584 0.016 0.000 1.175 347 A CA 1.315 53.407 52.037 0.092 0.000 0.628 347 A CB -0.758 18.372 19.000 0.217 0.000 0.814 347 A HN 0.518 nan 8.150 nan 0.000 0.444 348 F N 0.918 120.777 119.950 -0.151 0.000 2.046 348 F HA -0.192 4.255 4.527 -0.133 0.000 0.297 348 F C 1.804 177.436 175.800 -0.279 0.000 1.123 348 F CA 2.012 59.731 58.000 -0.467 0.000 1.199 348 F CB -0.467 38.419 39.000 -0.190 0.000 0.972 348 F HN 0.132 nan 8.300 nan 0.000 0.474 349 L N 0.104 121.190 121.223 -0.229 0.000 2.447 349 L HA -0.180 4.080 4.340 -0.134 0.000 0.225 349 L C 2.495 179.209 176.870 -0.259 0.000 1.148 349 L CA 0.835 55.504 54.840 -0.285 0.000 0.808 349 L CB -1.135 40.886 42.059 -0.063 0.000 0.928 349 L HN 0.364 nan 8.230 nan 0.000 0.448 350 A N -1.012 121.683 122.820 -0.208 0.000 2.081 350 A HA 0.041 4.280 4.320 -0.134 0.000 0.214 350 A C 1.230 178.725 177.584 -0.149 0.000 1.158 350 A CA 0.264 52.221 52.037 -0.133 0.000 0.724 350 A CB -0.338 18.625 19.000 -0.062 0.000 0.826 350 A HN 0.288 nan 8.150 nan 0.000 0.463 351 T N 1.530 115.936 114.554 -0.247 0.000 2.932 351 T HA 0.044 4.313 4.350 -0.134 0.000 0.312 351 T C 0.802 175.408 174.700 -0.157 0.000 1.071 351 T CA -0.077 61.916 62.100 -0.179 0.000 1.128 351 T CB 0.382 69.094 68.868 -0.261 0.000 0.984 351 T HN 0.346 nan 8.240 nan 0.000 0.549 352 N N 1.072 119.729 118.700 -0.072 0.000 2.398 352 N HA -0.004 4.655 4.740 -0.134 0.000 0.188 352 N C 0.576 176.037 175.510 -0.081 0.000 1.122 352 N CA 0.142 53.149 53.050 -0.071 0.000 0.866 352 N CB 0.336 38.800 38.487 -0.038 0.000 0.970 352 N HN 0.649 nan 8.380 nan 0.000 0.462 353 S N -0.624 115.025 115.700 -0.085 0.000 2.474 353 S HA 0.269 4.659 4.470 -0.134 0.000 0.224 353 S C 0.903 175.410 174.600 -0.155 0.000 1.209 353 S CA -0.669 57.453 58.200 -0.131 0.000 1.212 353 S CB 0.578 63.679 63.200 -0.164 0.000 1.137 353 S HN 0.014 nan 8.310 nan 0.000 0.446 354 Q N 1.802 121.493 119.800 -0.182 0.000 2.014 354 Q HA -0.145 4.114 4.340 -0.134 0.000 0.207 354 Q C 2.460 178.509 176.000 0.082 0.000 0.993 354 Q CA 1.842 57.506 55.803 -0.231 0.000 0.850 354 Q CB -0.671 27.802 28.738 -0.441 0.000 0.916 354 Q HN 0.797 nan 8.270 nan 0.000 0.417 355 A N 1.966 124.796 122.820 0.017 0.000 1.879 355 A HA -0.394 3.845 4.320 -0.134 0.000 0.222 355 A C 2.081 179.684 177.584 0.031 0.000 1.368 355 A CA 2.472 54.533 52.037 0.041 0.000 0.707 355 A CB -0.923 18.070 19.000 -0.012 0.000 0.846 355 A HN 0.289 nan 8.150 nan 0.000 0.468 356 K N -1.056 119.288 120.400 -0.093 0.000 2.107 356 K HA -0.249 3.990 4.320 -0.134 0.000 0.211 356 K C 1.884 178.430 176.600 -0.090 0.000 1.049 356 K CA 2.408 58.599 56.287 -0.161 0.000 0.927 356 K CB -0.472 31.840 32.500 -0.313 0.000 0.714 356 K HN 0.762 nan 8.250 nan 0.000 0.452 357 H N -0.633 118.567 119.070 0.217 0.000 2.307 357 H HA -0.032 4.443 4.556 -0.134 0.000 0.303 357 H C 2.212 177.812 175.328 0.453 0.000 1.073 357 H CA 1.686 57.993 56.048 0.433 0.000 1.338 357 H CB -0.641 29.516 29.762 0.659 0.000 1.389 357 H HN 0.042 nan 8.280 nan 0.000 0.503 358 V N 1.579 121.788 119.914 0.491 0.000 2.250 358 V HA -0.322 3.717 4.120 -0.134 0.000 0.250 358 V C 2.624 178.860 176.094 0.237 0.000 1.060 358 V CA 2.339 64.828 62.300 0.315 0.000 1.030 358 V CB -0.611 31.373 31.823 0.269 0.000 0.643 358 V HN 0.322 nan 8.190 nan 0.000 0.445 359 K N 0.087 120.592 120.400 0.175 0.000 1.987 359 K HA -0.281 3.958 4.320 -0.134 0.000 0.216 359 K C 1.965 178.643 176.600 0.131 0.000 1.051 359 K CA 2.383 58.733 56.287 0.105 0.000 0.942 359 K CB -0.450 32.076 32.500 0.043 0.000 0.722 359 K HN 0.484 nan 8.250 nan 0.000 0.444 360 D N 0.446 120.946 120.400 0.165 0.000 2.149 360 D HA -0.201 4.359 4.640 -0.134 0.000 0.198 360 D C 2.069 178.629 176.300 0.434 0.000 0.990 360 D CA 1.257 55.382 54.000 0.208 0.000 0.839 360 D CB -0.735 40.100 40.800 0.059 0.000 0.948 360 D HN 0.388 nan 8.370 nan 0.000 0.460 361 C N 1.201 120.843 119.300 0.570 0.000 2.413 361 C HA -0.082 4.297 4.460 -0.134 0.000 0.276 361 C C 2.900 178.001 174.990 0.185 0.000 1.236 361 C CA 1.563 60.802 59.018 0.369 0.000 1.735 361 C CB -1.035 26.827 27.740 0.204 0.000 2.031 361 C HN 0.335 nan 8.230 nan 0.000 0.474 362 A N 0.032 122.941 122.820 0.149 0.000 1.845 362 A HA -0.131 4.109 4.320 -0.134 0.000 0.215 362 A C 2.313 179.907 177.584 0.016 0.000 1.195 362 A CA 2.742 54.823 52.037 0.074 0.000 0.616 362 A CB -1.601 17.432 19.000 0.055 0.000 0.832 362 A HN 0.631 nan 8.150 nan 0.000 0.443 363 T N -0.390 114.164 114.554 0.001 0.000 2.680 363 T HA -0.275 3.995 4.350 -0.134 0.000 0.268 363 T C 1.880 176.483 174.700 -0.161 0.000 1.033 363 T CA 2.191 64.218 62.100 -0.122 0.000 1.152 363 T CB -0.312 68.516 68.868 -0.067 0.000 0.859 363 T HN 0.334 nan 8.240 nan 0.000 0.452 364 M N 0.495 120.108 119.600 0.020 0.000 2.132 364 M HA 0.022 4.422 4.480 -0.134 0.000 0.263 364 M C 2.193 178.376 176.300 -0.196 0.000 1.065 364 M CA 1.019 56.309 55.300 -0.017 0.000 1.122 364 M CB -0.599 32.081 32.600 0.133 0.000 1.365 364 M HN 0.086 nan 8.290 nan 0.000 0.411 365 V N 0.938 120.849 119.914 -0.005 0.000 2.244 365 V HA -0.288 3.752 4.120 -0.134 0.000 0.244 365 V C 2.345 178.484 176.094 0.075 0.000 1.042 365 V CA 2.293 64.672 62.300 0.130 0.000 1.006 365 V CB -1.024 30.882 31.823 0.138 0.000 0.641 365 V HN 0.547 nan 8.190 nan 0.000 0.446 366 R N -0.682 119.812 120.500 -0.009 0.000 2.200 366 R HA -0.216 4.044 4.340 -0.134 0.000 0.234 366 R C 2.145 178.442 176.300 -0.006 0.000 1.127 366 R CA 1.829 57.916 56.100 -0.022 0.000 0.989 366 R CB -0.787 29.467 30.300 -0.076 0.000 0.869 366 R HN 0.496 nan 8.270 nan 0.000 0.459 367 H N 0.517 119.513 119.070 -0.124 0.000 2.321 367 H HA -0.107 4.368 4.556 -0.135 0.000 0.300 367 H C 1.642 176.913 175.328 -0.094 0.000 1.087 367 H CA 1.810 57.758 56.048 -0.167 0.000 1.319 367 H CB -0.479 29.094 29.762 -0.314 0.000 1.379 367 H HN 0.350 nan 8.280 nan 0.000 0.501 368 Y N 0.600 121.039 120.300 0.232 0.000 2.070 368 Y HA -0.206 4.264 4.550 -0.135 0.000 0.279 368 Y C 2.921 178.917 175.900 0.161 0.000 1.134 368 Y CA 0.548 58.767 58.100 0.198 0.000 1.113 368 Y CB -0.502 38.148 38.460 0.315 0.000 0.981 368 Y HN -0.004 nan 8.280 nan 0.000 0.487 369 L N 0.075 121.474 121.223 0.293 0.000 2.054 369 L HA -0.372 3.888 4.340 -0.134 0.000 0.220 369 L C 2.583 179.513 176.870 0.101 0.000 1.081 369 L CA 2.012 56.932 54.840 0.135 0.000 0.780 369 L CB -0.799 41.289 42.059 0.049 0.000 0.893 369 L HN 0.293 nan 8.230 nan 0.000 0.438 370 R N 0.138 120.694 120.500 0.093 0.000 2.062 370 R HA -0.143 4.116 4.340 -0.134 0.000 0.231 370 R C 2.450 178.792 176.300 0.069 0.000 1.136 370 R CA 1.492 57.629 56.100 0.061 0.000 0.948 370 R CB -0.273 30.061 30.300 0.056 0.000 0.845 370 R HN 0.336 nan 8.270 nan 0.000 0.430 371 A N 0.981 123.861 122.820 0.100 0.000 1.883 371 A HA -0.243 3.996 4.320 -0.134 0.000 0.217 371 A C 1.995 179.633 177.584 0.090 0.000 1.186 371 A CA 1.786 53.875 52.037 0.087 0.000 0.624 371 A CB -0.763 18.300 19.000 0.106 0.000 0.822 371 A HN 0.625 nan 8.150 nan 0.000 0.444 372 E N -1.102 119.175 120.200 0.129 0.000 2.333 372 E HA -0.167 4.103 4.350 -0.134 0.000 0.200 372 E C 1.519 178.174 176.600 0.091 0.000 1.010 372 E CA 1.599 58.070 56.400 0.118 0.000 0.841 372 E CB -0.028 29.768 29.700 0.159 0.000 0.757 372 E HN 0.638 nan 8.360 nan 0.000 0.508 373 T N -0.421 114.180 114.554 0.078 0.000 3.252 373 T HA -0.025 4.245 4.350 -0.134 0.000 0.233 373 T C 1.396 176.106 174.700 0.017 0.000 0.975 373 T CA 0.161 62.302 62.100 0.068 0.000 1.318 373 T CB -0.134 68.758 68.868 0.041 0.000 1.014 373 T HN 0.025 nan 8.240 nan 0.000 0.418 374 Q N 1.297 121.089 119.800 -0.013 0.000 2.404 374 Q HA -0.141 4.118 4.340 -0.134 0.000 0.214 374 Q C 2.277 178.270 176.000 -0.011 0.000 0.992 374 Q CA 1.389 57.172 55.803 -0.033 0.000 0.899 374 Q CB -0.632 28.093 28.738 -0.023 0.000 0.921 374 Q HN 0.556 nan 8.270 nan 0.000 0.453 375 A N 0.055 122.884 122.820 0.015 0.000 1.897 375 A HA -0.039 4.201 4.320 -0.134 0.000 0.215 375 A C 1.299 178.897 177.584 0.024 0.000 1.181 375 A CA 0.232 52.282 52.037 0.022 0.000 0.620 375 A CB -0.276 18.745 19.000 0.035 0.000 0.821 375 A HN 0.234 nan 8.150 nan 0.000 0.443 376 L N 0.157 121.405 121.223 0.040 0.000 2.257 376 L HA 0.129 4.389 4.340 -0.134 0.000 0.208 376 L C 1.046 177.940 176.870 0.040 0.000 1.157 376 L CA 1.367 56.243 54.840 0.060 0.000 0.836 376 L CB -0.126 42.006 42.059 0.121 0.000 1.175 376 L HN 0.482 nan 8.230 nan 0.000 0.589 377 S N -1.595 114.145 115.700 0.066 0.000 2.546 377 S HA 0.366 4.756 4.470 -0.134 0.000 0.274 377 S C 0.453 175.102 174.600 0.081 0.000 1.121 377 S CA -0.733 57.495 58.200 0.046 0.000 0.887 377 S CB 1.190 64.421 63.200 0.052 0.000 1.094 377 S HN 0.451 nan 8.310 nan 0.000 0.474 378 M N 1.972 121.590 119.600 0.030 0.000 2.103 378 M HA -0.000 4.399 4.480 -0.134 0.000 0.255 378 M C -1.473 174.889 176.300 0.103 0.000 1.074 378 M CA 1.749 57.075 55.300 0.043 0.000 1.090 378 M CB -2.036 30.544 32.600 -0.034 0.000 1.325 378 M HN 0.599 nan 8.290 nan 0.000 0.403 379 P HA -0.120 nan 4.420 nan 0.000 0.213 379 P C 1.291 178.794 177.300 0.338 0.000 1.170 379 P CA 2.542 65.775 63.100 0.221 0.000 0.898 379 P CB -0.417 31.430 31.700 0.246 0.000 0.787 380 A N -1.425 121.529 122.820 0.224 0.000 1.883 380 A HA -0.269 3.971 4.320 -0.134 0.000 0.217 380 A C 2.364 180.030 177.584 0.137 0.000 1.186 380 A CA 1.934 54.069 52.037 0.164 0.000 0.624 380 A CB -2.034 17.035 19.000 0.115 0.000 0.822 380 A HN 0.189 nan 8.150 nan 0.000 0.444 381 Y N 0.556 120.869 120.300 0.020 0.000 2.114 381 Y HA -0.211 4.266 4.550 -0.121 0.000 0.284 381 Y C 2.093 177.956 175.900 -0.063 0.000 1.143 381 Y CA 1.895 59.972 58.100 -0.038 0.000 1.135 381 Y CB -0.321 38.094 38.460 -0.075 0.000 0.980 381 Y HN 0.277 nan 8.280 nan 0.000 0.499 382 I N 0.187 120.754 120.570 -0.005 0.000 2.208 382 I HA -0.359 3.730 4.170 -0.134 0.000 0.245 382 I C 2.526 178.619 176.117 -0.040 0.000 1.097 382 I CA 1.780 62.983 61.300 -0.162 0.000 1.363 382 I CB -0.549 37.377 38.000 -0.125 0.000 1.051 382 I HN 0.212 nan 8.210 nan 0.000 0.413 383 K N 1.201 121.712 120.400 0.184 0.000 2.000 383 K HA -0.260 3.980 4.320 -0.134 0.000 0.218 383 K C 2.205 178.786 176.600 -0.033 0.000 1.053 383 K CA 2.084 58.445 56.287 0.122 0.000 0.946 383 K CB -0.293 32.254 32.500 0.078 0.000 0.723 383 K HN 0.317 nan 8.250 nan 0.000 0.446 384 A N 1.073 123.824 122.820 -0.116 0.000 2.032 384 A HA -0.183 4.057 4.320 -0.134 0.000 0.221 384 A C 1.918 179.338 177.584 -0.274 0.000 1.165 384 A CA 1.463 53.391 52.037 -0.182 0.000 0.645 384 A CB -0.442 18.436 19.000 -0.204 0.000 0.807 384 A HN 0.230 nan 8.150 nan 0.000 0.453 385 R N -0.832 119.402 120.500 -0.443 0.000 2.193 385 R HA -0.013 4.247 4.340 -0.134 0.000 0.213 385 R C 1.944 178.104 176.300 -0.233 0.000 1.055 385 R CA 1.111 56.877 56.100 -0.556 0.000 0.995 385 R CB -1.355 28.329 30.300 -1.026 0.000 0.893 385 R HN 0.662 nan 8.270 nan 0.000 0.459 386 C N 0.262 119.576 119.300 0.023 0.000 2.475 386 C HA 0.080 4.459 4.460 -0.134 0.000 0.279 386 C C 2.402 177.490 174.990 0.164 0.000 1.322 386 C CA 0.095 59.289 59.018 0.294 0.000 1.734 386 C CB -0.341 27.591 27.740 0.321 0.000 2.005 386 C HN 0.428 nan 8.230 nan 0.000 0.495 387 K N 0.672 121.104 120.400 0.053 0.000 2.152 387 K HA -0.095 4.144 4.320 -0.134 0.000 0.206 387 K C 1.805 178.425 176.600 0.033 0.000 1.048 387 K CA 0.976 57.280 56.287 0.028 0.000 0.933 387 K CB -0.154 32.337 32.500 -0.016 0.000 0.721 387 K HN 0.376 nan 8.250 nan 0.000 0.447 388 L N 0.608 121.841 121.223 0.016 0.000 2.156 388 L HA 0.021 4.281 4.340 -0.134 0.000 0.208 388 L C 0.989 177.919 176.870 0.100 0.000 1.095 388 L CA 0.591 55.443 54.840 0.021 0.000 0.770 388 L CB -1.057 40.976 42.059 -0.043 0.000 0.914 388 L HN 0.003 nan 8.230 nan 0.000 0.439 389 A N 1.006 123.936 122.820 0.184 0.000 2.476 389 A HA 0.321 4.561 4.320 -0.134 0.000 0.275 389 A C 0.727 178.412 177.584 0.169 0.000 1.133 389 A CA 0.139 52.330 52.037 0.256 0.000 0.797 389 A CB -0.452 18.790 19.000 0.403 0.000 1.081 389 A HN 0.444 nan 8.150 nan 0.000 0.510 390 T N 0.372 115.009 114.554 0.140 0.000 2.949 390 T HA 0.868 5.138 4.350 -0.134 0.000 0.287 390 T C 0.427 175.181 174.700 0.091 0.000 1.034 390 T CA 0.030 62.189 62.100 0.099 0.000 1.018 390 T CB 1.530 70.444 68.868 0.077 0.000 1.135 390 T HN 2.512 nan 8.240 nan 0.000 0.532 391 G N 0.126 108.967 108.800 0.068 0.000 2.631 391 G HA2 0.077 3.957 3.960 -0.134 0.000 0.504 391 G HA3 0.077 3.957 3.960 -0.134 0.000 0.504 391 G C -0.981 173.951 174.900 0.054 0.000 1.306 391 G CA -0.292 44.840 45.100 0.055 0.000 0.897 391 G HN 1.059 nan 8.290 nan 0.000 0.520 392 E N -0.391 119.833 120.200 0.040 0.000 2.234 392 E HA 0.674 4.944 4.350 -0.134 0.000 0.266 392 E C 0.443 177.058 176.600 0.025 0.000 0.877 392 E CA -0.104 56.319 56.400 0.037 0.000 0.758 392 E CB 1.342 31.058 29.700 0.027 0.000 1.170 392 E HN 1.436 nan 8.360 nan 0.000 0.415 393 G N 1.364 110.184 108.800 0.034 0.000 2.753 393 G HA2 0.550 4.430 3.960 -0.134 0.000 0.303 393 G HA3 0.550 4.430 3.960 -0.134 0.000 0.303 393 G C -1.341 173.580 174.900 0.035 0.000 1.242 393 G CA -0.304 44.804 45.100 0.013 0.000 0.810 393 G HN 0.454 nan 8.290 nan 0.000 0.515 394 S N -1.299 114.412 115.700 0.018 0.000 2.556 394 S HA 0.354 4.743 4.470 -0.134 0.000 0.280 394 S C 0.289 174.910 174.600 0.035 0.000 1.141 394 S CA 0.128 58.369 58.200 0.068 0.000 0.883 394 S CB 0.467 63.664 63.200 -0.006 0.000 1.103 394 S HN 1.328 nan 8.310 nan 0.000 0.453 395 W N 4.826 126.134 121.300 0.013 0.000 2.336 395 W HA -0.136 4.443 4.660 -0.135 0.000 0.277 395 W C 0.780 177.329 176.519 0.049 0.000 1.211 395 W CA 1.279 58.651 57.345 0.045 0.000 1.187 395 W CB -1.014 28.474 29.460 0.046 0.000 1.132 395 W HN 0.741 nan 8.180 nan 0.000 0.562 396 K N 1.091 120.992 120.400 -0.832 0.000 2.103 396 K HA -0.148 4.092 4.320 -0.134 0.000 0.207 396 K C 2.385 178.808 176.600 -0.295 0.000 1.048 396 K CA 2.276 58.094 56.287 -0.780 0.000 0.930 396 K CB -0.402 31.695 32.500 -0.671 0.000 0.716 396 K HN -0.006 nan 8.250 nan 0.000 0.444 397 S N 1.333 116.919 115.700 -0.191 0.000 2.365 397 S HA -0.161 4.229 4.470 -0.134 0.000 0.225 397 S C 1.976 176.585 174.600 0.015 0.000 1.039 397 S CA 1.300 59.447 58.200 -0.088 0.000 1.033 397 S CB -0.289 62.839 63.200 -0.120 0.000 0.887 397 S HN 0.218 nan 8.310 nan 0.000 0.447 398 I N 0.783 121.332 120.570 -0.035 0.000 2.202 398 I HA -0.156 3.934 4.170 -0.134 0.000 0.242 398 I C 2.336 178.627 176.117 0.290 0.000 1.091 398 I CA 0.713 62.029 61.300 0.027 0.000 1.368 398 I CB -0.346 37.569 38.000 -0.140 0.000 1.058 398 I HN 0.229 nan 8.210 nan 0.000 0.410 399 L N 0.598 121.961 121.223 0.234 0.000 1.970 399 L HA -0.226 4.034 4.340 -0.134 0.000 0.212 399 L C 2.489 179.470 176.870 0.185 0.000 1.071 399 L CA 2.257 57.234 54.840 0.229 0.000 0.751 399 L CB -1.123 40.945 42.059 0.015 0.000 0.889 399 L HN 0.173 nan 8.230 nan 0.000 0.432 400 T N -0.118 114.508 114.554 0.120 0.000 2.592 400 T HA -0.312 3.958 4.350 -0.134 0.000 0.267 400 T C 1.615 176.473 174.700 0.263 0.000 1.060 400 T CA 2.290 64.503 62.100 0.188 0.000 1.167 400 T CB -0.779 68.215 68.868 0.209 0.000 0.863 400 T HN 0.432 nan 8.240 nan 0.000 0.431 401 F N 1.058 121.073 119.950 0.108 0.000 2.046 401 F HA -0.099 4.346 4.527 -0.137 0.000 0.297 401 F C 1.911 177.481 175.800 -0.383 0.000 1.123 401 F CA 1.154 58.898 58.000 -0.426 0.000 1.199 401 F CB -0.731 37.981 39.000 -0.480 0.000 0.972 401 F HN 0.087 nan 8.300 nan 0.000 0.474 402 F N 0.800 120.606 119.950 -0.241 0.000 2.202 402 F HA -0.235 4.209 4.527 -0.138 0.000 0.301 402 F C 2.223 177.818 175.800 -0.343 0.000 1.082 402 F CA 1.863 59.643 58.000 -0.366 0.000 1.313 402 F CB -1.089 37.845 39.000 -0.110 0.000 1.024 402 F HN 0.038 nan 8.300 nan 0.000 0.495 403 N N -1.259 117.438 118.700 -0.004 0.000 2.135 403 N HA -0.209 4.451 4.740 -0.134 0.000 0.186 403 N C 1.750 177.178 175.510 -0.137 0.000 1.027 403 N CA 1.002 54.028 53.050 -0.041 0.000 0.849 403 N CB -0.688 37.813 38.487 0.024 0.000 1.002 403 N HN 0.276 nan 8.380 nan 0.000 0.425 404 Y N 1.415 121.540 120.300 -0.292 0.000 2.193 404 Y HA -0.170 4.299 4.550 -0.135 0.000 0.285 404 Y C 1.589 177.207 175.900 -0.470 0.000 1.166 404 Y CA 1.510 59.401 58.100 -0.349 0.000 1.181 404 Y CB -0.051 38.127 38.460 -0.471 0.000 0.976 404 Y HN 0.098 nan 8.280 nan 0.000 0.520 405 Q N 0.773 120.152 119.800 -0.701 0.000 2.444 405 Q HA -0.019 4.241 4.340 -0.134 0.000 0.206 405 Q C -0.229 175.477 176.000 -0.490 0.000 0.948 405 Q CA 0.595 55.935 55.803 -0.772 0.000 0.946 405 Q CB -0.366 27.636 28.738 -1.227 0.000 1.027 405 Q HN 0.572 nan 8.270 nan 0.000 0.513 406 N N 0.291 118.768 118.700 -0.372 0.000 2.725 406 N HA -0.177 4.483 4.740 -0.134 0.000 0.256 406 N C -0.944 174.449 175.510 -0.196 0.000 1.087 406 N CA 0.638 53.543 53.050 -0.243 0.000 0.690 406 N CB -1.427 36.923 38.487 -0.228 0.000 0.891 406 N HN 0.285 nan 8.380 nan 0.000 0.553 407 I N 0.150 120.624 120.570 -0.160 0.000 2.752 407 I HA 0.169 4.259 4.170 -0.134 0.000 0.295 407 I C 0.106 176.171 176.117 -0.086 0.000 1.219 407 I CA -0.692 60.523 61.300 -0.141 0.000 1.030 407 I CB 2.336 40.243 38.000 -0.155 0.000 1.259 407 I HN -0.058 nan 8.210 nan 0.000 0.423 408 E N 4.062 124.204 120.200 -0.096 0.000 2.223 408 E HA 0.073 4.343 4.350 -0.134 0.000 0.282 408 E C 0.611 177.189 176.600 -0.037 0.000 1.046 408 E CA -0.392 55.978 56.400 -0.050 0.000 0.857 408 E CB 1.686 31.360 29.700 -0.044 0.000 1.055 408 E HN 0.408 nan 8.360 nan 0.000 0.409 409 L N 4.958 126.186 121.223 0.010 0.000 2.189 409 L HA -0.192 4.067 4.340 -0.134 0.000 0.214 409 L C 1.749 178.663 176.870 0.074 0.000 1.097 409 L CA 1.553 56.424 54.840 0.052 0.000 0.764 409 L CB -0.243 41.897 42.059 0.135 0.000 0.900 409 L HN 0.738 nan 8.230 nan 0.000 0.436 410 I N -1.730 118.863 120.570 0.038 0.000 2.546 410 I HA -0.265 3.825 4.170 -0.134 0.000 0.255 410 I C 1.924 178.063 176.117 0.038 0.000 1.163 410 I CA 1.357 62.672 61.300 0.025 0.000 1.457 410 I CB -0.107 37.898 38.000 0.009 0.000 1.092 410 I HN 0.296 nan 8.210 nan 0.000 0.434 411 T N 1.122 115.696 114.554 0.034 0.000 2.701 411 T HA -0.198 4.071 4.350 -0.134 0.000 0.263 411 T C 1.549 176.371 174.700 0.203 0.000 1.040 411 T CA 1.730 63.860 62.100 0.049 0.000 1.147 411 T CB -0.526 68.303 68.868 -0.065 0.000 0.865 411 T HN 0.413 nan 8.240 nan 0.000 0.426 412 F N 2.159 122.148 119.950 0.064 0.000 2.043 412 F HA -0.110 4.336 4.527 -0.135 0.000 0.297 412 F C 2.033 177.958 175.800 0.209 0.000 1.121 412 F CA 0.886 59.066 58.000 0.298 0.000 1.199 412 F CB -0.903 38.026 39.000 -0.119 0.000 0.968 412 F HN 0.088 nan 8.300 nan 0.000 0.478 413 I N 0.606 121.149 120.570 -0.045 0.000 2.113 413 I HA -0.432 3.658 4.170 -0.134 0.000 0.242 413 I C 2.358 178.425 176.117 -0.084 0.000 1.064 413 I CA 1.774 62.983 61.300 -0.153 0.000 1.320 413 I CB -0.804 37.159 38.000 -0.062 0.000 1.028 413 I HN 0.256 nan 8.210 nan 0.000 0.406 414 N N 0.834 119.533 118.700 -0.001 0.000 2.137 414 N HA -0.198 4.462 4.740 -0.134 0.000 0.190 414 N C 1.796 177.330 175.510 0.039 0.000 1.017 414 N CA 1.832 54.895 53.050 0.021 0.000 0.859 414 N CB -0.240 38.272 38.487 0.041 0.000 1.002 414 N HN 0.439 nan 8.380 nan 0.000 0.428 415 A N 1.241 124.104 122.820 0.071 0.000 1.832 415 A HA -0.073 4.166 4.320 -0.134 0.000 0.214 415 A C 2.240 179.847 177.584 0.037 0.000 1.204 415 A CA 0.911 52.998 52.037 0.082 0.000 0.606 415 A CB -1.002 18.086 19.000 0.146 0.000 0.849 415 A HN 0.232 nan 8.150 nan 0.000 0.445 416 L N 0.388 121.538 121.223 -0.122 0.000 2.103 416 L HA -0.256 4.003 4.340 -0.134 0.000 0.215 416 L C 2.260 179.200 176.870 0.116 0.000 1.080 416 L CA 2.842 57.632 54.840 -0.084 0.000 0.764 416 L CB -0.673 41.114 42.059 -0.452 0.000 0.890 416 L HN 0.541 nan 8.230 nan 0.000 0.435 417 K N -1.016 119.405 120.400 0.035 0.000 1.991 417 K HA -0.225 4.015 4.320 -0.134 0.000 0.212 417 K C 2.072 178.716 176.600 0.074 0.000 1.049 417 K CA 2.115 58.428 56.287 0.043 0.000 0.932 417 K CB -0.296 32.205 32.500 0.003 0.000 0.717 417 K HN 0.302 nan 8.250 nan 0.000 0.441 418 L N 0.148 121.419 121.223 0.080 0.000 2.083 418 L HA -0.154 4.105 4.340 -0.134 0.000 0.209 418 L C 2.141 179.078 176.870 0.112 0.000 1.083 418 L CA 1.641 56.525 54.840 0.074 0.000 0.752 418 L CB -0.840 41.261 42.059 0.071 0.000 0.899 418 L HN 0.427 nan 8.230 nan 0.000 0.433 419 W N 0.435 121.719 121.300 -0.028 0.000 2.289 419 W HA -0.267 4.375 4.660 -0.029 0.000 0.328 419 W C 2.448 178.956 176.519 -0.018 0.000 1.241 419 W CA 1.956 59.288 57.345 -0.021 0.000 1.221 419 W CB -0.684 28.768 29.460 -0.014 0.000 1.175 419 W HN 0.015 nan 8.180 nan 0.000 0.457 420 L N 0.640 121.958 121.223 0.158 0.000 2.103 420 L HA -0.333 3.927 4.340 -0.134 0.000 0.215 420 L C 2.336 179.113 176.870 -0.154 0.000 1.080 420 L CA 1.908 56.711 54.840 -0.062 0.000 0.764 420 L CB -0.956 41.175 42.059 0.119 0.000 0.890 420 L HN 0.051 nan 8.230 nan 0.000 0.435 421 K N 0.256 120.606 120.400 -0.082 0.000 2.555 421 K HA 0.033 4.272 4.320 -0.134 0.000 0.193 421 K C 1.019 177.538 176.600 -0.135 0.000 1.032 421 K CA 0.564 56.797 56.287 -0.091 0.000 1.004 421 K CB -0.192 32.280 32.500 -0.046 0.000 0.804 421 K HN 0.440 nan 8.250 nan 0.000 0.496 422 G N 2.753 111.430 108.800 -0.206 0.000 2.386 422 G HA2 -0.254 3.626 3.960 -0.134 0.000 0.295 422 G HA3 -0.254 3.626 3.960 -0.134 0.000 0.295 422 G C -0.067 174.733 174.900 -0.166 0.000 0.979 422 G CA 0.053 45.015 45.100 -0.229 0.000 1.193 422 G HN 0.281 nan 8.290 nan 0.000 0.508 423 I N 0.829 121.325 120.570 -0.123 0.000 2.342 423 I HA 0.192 4.281 4.170 -0.134 0.000 0.291 423 I C -1.697 174.331 176.117 -0.148 0.000 1.010 423 I CA -2.385 58.846 61.300 -0.115 0.000 1.308 423 I CB 1.437 39.401 38.000 -0.060 0.000 1.400 423 I HN -0.053 nan 8.210 nan 0.000 0.488 424 P HA -0.170 nan 4.420 nan 0.000 0.258 424 P C -0.186 177.021 177.300 -0.154 0.000 1.136 424 P CA 0.789 63.669 63.100 -0.367 0.000 0.761 424 P CB 0.087 31.502 31.700 -0.476 0.000 0.724 425 K N 1.146 121.485 120.400 -0.101 0.000 3.349 425 K HA -0.238 4.002 4.320 -0.134 0.000 0.310 425 K C 0.067 176.687 176.600 0.032 0.000 1.267 425 K CA 1.147 57.440 56.287 0.010 0.000 0.920 425 K CB -1.397 31.130 32.500 0.044 0.000 1.240 425 K HN 0.587 nan 8.250 nan 0.000 0.453 426 K N -0.038 120.372 120.400 0.016 0.000 2.860 426 K HA 0.131 4.371 4.320 -0.134 0.000 0.204 426 K C 0.223 176.881 176.600 0.096 0.000 1.127 426 K CA -0.176 56.149 56.287 0.063 0.000 1.050 426 K CB 0.375 32.901 32.500 0.043 0.000 0.745 426 K HN 0.187 nan 8.250 nan 0.000 0.459 427 N N 0.540 119.284 118.700 0.074 0.000 2.205 427 N HA 0.034 4.693 4.740 -0.134 0.000 0.201 427 N C -0.905 174.733 175.510 0.212 0.000 1.128 427 N CA -0.045 53.026 53.050 0.036 0.000 0.867 427 N CB 0.759 39.203 38.487 -0.070 0.000 0.996 427 N HN 0.114 nan 8.380 nan 0.000 0.503 428 C N 2.041 121.495 119.300 0.257 0.000 2.346 428 C HA 0.532 4.912 4.460 -0.134 0.000 0.326 428 C C -0.680 174.411 174.990 0.168 0.000 1.224 428 C CA -0.723 58.449 59.018 0.256 0.000 1.408 428 C CB -0.453 27.380 27.740 0.156 0.000 2.089 428 C HN 0.165 nan 8.230 nan 0.000 0.456 429 L N 6.029 127.315 121.223 0.105 0.000 2.287 429 L HA 0.701 4.960 4.340 -0.134 0.000 0.287 429 L C 0.385 177.189 176.870 -0.109 0.000 1.022 429 L CA -0.200 54.542 54.840 -0.162 0.000 0.814 429 L CB 1.328 43.130 42.059 -0.428 0.000 1.217 429 L HN 0.772 nan 8.230 nan 0.000 0.420 430 A N 3.534 126.234 122.820 -0.199 0.000 2.318 430 A HA 0.745 4.985 4.320 -0.134 0.000 0.324 430 A C -0.994 176.404 177.584 -0.309 0.000 1.170 430 A CA -0.320 51.678 52.037 -0.066 0.000 0.810 430 A CB 0.428 19.455 19.000 0.045 0.000 1.198 430 A HN 0.570 nan 8.150 nan 0.000 0.484 431 F N 3.434 123.327 119.950 -0.094 0.000 2.291 431 F HA 0.383 4.823 4.527 -0.145 0.000 0.368 431 F C 0.259 175.978 175.800 -0.135 0.000 1.085 431 F CA -0.121 57.762 58.000 -0.194 0.000 1.165 431 F CB 0.594 39.336 39.000 -0.431 0.000 1.429 431 F HN 0.379 nan 8.300 nan 0.000 0.503 432 I N 1.852 122.432 120.570 0.016 0.000 2.677 432 I HA 0.826 4.915 4.170 -0.134 0.000 0.305 432 I C 0.676 176.831 176.117 0.062 0.000 0.988 432 I CA -0.508 60.819 61.300 0.045 0.000 1.260 432 I CB 1.424 39.438 38.000 0.024 0.000 1.410 432 I HN 0.618 nan 8.210 nan 0.000 0.523 433 G N 3.806 112.646 108.800 0.067 0.000 2.339 433 G HA2 0.241 4.121 3.960 -0.134 0.000 0.302 433 G HA3 0.241 4.121 3.960 -0.134 0.000 0.302 433 G C -3.336 171.608 174.900 0.074 0.000 1.425 433 G CA -0.881 44.270 45.100 0.084 0.000 0.899 433 G HN 0.283 nan 8.290 nan 0.000 0.619 434 P HA 0.288 nan 4.420 nan 0.000 0.272 434 P C -2.159 175.184 177.300 0.071 0.000 1.240 434 P CA -0.900 62.239 63.100 0.064 0.000 0.791 434 P CB 0.238 31.971 31.700 0.055 0.000 0.978 435 P HA -0.150 nan 4.420 nan 0.000 0.268 435 P C 0.064 177.409 177.300 0.075 0.000 1.208 435 P CA 0.472 63.610 63.100 0.063 0.000 0.777 435 P CB 0.137 31.869 31.700 0.053 0.000 0.875 436 N N -0.287 118.461 118.700 0.079 0.000 2.754 436 N HA -0.162 4.498 4.740 -0.134 0.000 0.248 436 N C -0.023 175.567 175.510 0.133 0.000 1.093 436 N CA 0.686 53.792 53.050 0.094 0.000 0.699 436 N CB -0.990 37.546 38.487 0.081 0.000 1.016 436 N HN 0.659 nan 8.380 nan 0.000 0.552 437 T N -3.064 111.587 114.554 0.162 0.000 3.174 437 T HA 0.465 4.734 4.350 -0.134 0.000 0.269 437 T C 1.290 176.221 174.700 0.385 0.000 1.017 437 T CA 0.812 63.055 62.100 0.239 0.000 0.899 437 T CB 0.680 69.689 68.868 0.234 0.000 1.077 437 T HN 0.666 nan 8.240 nan 0.000 0.552 438 G N 2.005 110.981 108.800 0.293 0.000 2.148 438 G HA2 -0.347 3.533 3.960 -0.134 0.000 0.254 438 G HA3 -0.347 3.533 3.960 -0.134 0.000 0.254 438 G C 0.844 175.863 174.900 0.198 0.000 0.981 438 G CA 0.679 45.957 45.100 0.297 0.000 0.670 438 G HN 0.592 nan 8.290 nan 0.000 0.528 439 K N 0.489 120.932 120.400 0.072 0.000 1.978 439 K HA -0.060 4.180 4.320 -0.134 0.000 0.214 439 K C 2.756 179.242 176.600 -0.190 0.000 1.049 439 K CA 1.850 58.026 56.287 -0.185 0.000 0.939 439 K CB -0.416 31.995 32.500 -0.148 0.000 0.721 439 K HN 0.328 nan 8.250 nan 0.000 0.441 440 S N 1.205 116.849 115.700 -0.095 0.000 2.359 440 S HA -0.202 4.188 4.470 -0.134 0.000 0.224 440 S C 1.805 176.348 174.600 -0.095 0.000 1.035 440 S CA 1.374 59.523 58.200 -0.085 0.000 1.018 440 S CB -0.278 62.903 63.200 -0.033 0.000 0.876 440 S HN 0.288 nan 8.310 nan 0.000 0.448 441 M N 1.505 121.060 119.600 -0.076 0.000 2.308 441 M HA -0.191 4.209 4.480 -0.134 0.000 0.257 441 M C 2.126 178.342 176.300 -0.139 0.000 1.070 441 M CA 1.897 57.139 55.300 -0.096 0.000 1.080 441 M CB -1.108 31.425 32.600 -0.110 0.000 1.274 441 M HN 0.388 nan 8.290 nan 0.000 0.434 442 L N 0.535 121.633 121.223 -0.209 0.000 1.976 442 L HA -0.192 4.068 4.340 -0.134 0.000 0.209 442 L C 2.643 179.403 176.870 -0.183 0.000 1.071 442 L CA 2.103 56.818 54.840 -0.210 0.000 0.746 442 L CB -1.285 40.627 42.059 -0.245 0.000 0.890 442 L HN 0.535 nan 8.230 nan 0.000 0.432 443 C N -0.071 119.025 119.300 -0.341 0.000 2.401 443 C HA -0.186 4.193 4.460 -0.134 0.000 0.276 443 C C 2.558 177.467 174.990 -0.135 0.000 1.233 443 C CA 1.402 60.230 59.018 -0.316 0.000 1.753 443 C CB -1.603 25.938 27.740 -0.331 0.000 2.029 443 C HN 0.675 nan 8.230 nan 0.000 0.478 444 N N 1.019 119.674 118.700 -0.075 0.000 2.058 444 N HA -0.138 4.522 4.740 -0.134 0.000 0.191 444 N C 2.008 177.553 175.510 0.057 0.000 1.037 444 N CA 2.068 55.120 53.050 0.003 0.000 0.848 444 N CB -0.241 38.255 38.487 0.014 0.000 1.021 444 N HN 0.648 nan 8.380 nan 0.000 0.422 445 S N 0.518 116.257 115.700 0.065 0.000 2.374 445 S HA -0.195 4.194 4.470 -0.134 0.000 0.227 445 S C 1.909 176.588 174.600 0.131 0.000 1.037 445 S CA 1.044 59.343 58.200 0.165 0.000 1.024 445 S CB -0.719 62.633 63.200 0.253 0.000 0.861 445 S HN 0.279 nan 8.310 nan 0.000 0.456 446 L N 1.406 122.562 121.223 -0.112 0.000 2.027 446 L HA 0.093 4.353 4.340 -0.134 0.000 0.206 446 L C 2.351 179.146 176.870 -0.126 0.000 1.074 446 L CA 1.522 56.031 54.840 -0.552 0.000 0.745 446 L CB -0.770 40.877 42.059 -0.687 0.000 0.898 446 L HN 0.266 nan 8.230 nan 0.000 0.433 447 I N -0.381 120.174 120.570 -0.025 0.000 2.264 447 I HA -0.322 3.768 4.170 -0.134 0.000 0.248 447 I C 2.593 178.754 176.117 0.072 0.000 1.111 447 I CA 1.589 62.919 61.300 0.048 0.000 1.382 447 I CB -1.338 36.692 38.000 0.050 0.000 1.060 447 I HN 0.532 nan 8.210 nan 0.000 0.418 448 H N 0.639 119.732 119.070 0.039 0.000 2.293 448 H HA -0.267 4.208 4.556 -0.134 0.000 0.300 448 H C 2.266 177.648 175.328 0.090 0.000 1.082 448 H CA 2.126 58.214 56.048 0.068 0.000 1.308 448 H CB -0.581 29.240 29.762 0.097 0.000 1.375 448 H HN 0.242 nan 8.280 nan 0.000 0.495 449 F N 1.547 121.624 119.950 0.212 0.000 2.091 449 F HA -0.197 4.248 4.527 -0.136 0.000 0.299 449 F C 2.428 178.242 175.800 0.023 0.000 1.103 449 F CA 1.382 59.476 58.000 0.156 0.000 1.228 449 F CB -0.844 38.232 39.000 0.128 0.000 0.984 449 F HN 0.124 nan 8.300 nan 0.000 0.477 450 L N 0.195 121.299 121.223 -0.199 0.000 2.551 450 L HA 0.072 4.332 4.340 -0.134 0.000 0.228 450 L C 1.648 178.476 176.870 -0.070 0.000 1.153 450 L CA 0.725 55.438 54.840 -0.212 0.000 0.851 450 L CB -1.279 40.800 42.059 0.033 0.000 0.959 450 L HN 0.501 nan 8.230 nan 0.000 0.451 451 G N 0.409 109.136 108.800 -0.122 0.000 2.249 451 G HA2 -0.237 3.643 3.960 -0.134 0.000 0.273 451 G HA3 -0.237 3.643 3.960 -0.134 0.000 0.273 451 G C 0.523 175.410 174.900 -0.022 0.000 1.036 451 G CA 0.107 45.148 45.100 -0.098 0.000 0.824 451 G HN 0.522 nan 8.290 nan 0.000 0.504 452 G N -0.603 108.188 108.800 -0.014 0.000 2.562 452 G HA2 0.733 4.612 3.960 -0.134 0.000 0.275 452 G HA3 0.733 4.612 3.960 -0.134 0.000 0.275 452 G C 0.452 175.344 174.900 -0.014 0.000 1.196 452 G CA 0.671 45.766 45.100 -0.009 0.000 0.908 452 G HN 1.604 nan 8.290 nan 0.000 0.524 453 S N -1.451 114.241 115.700 -0.014 0.000 2.638 453 S HA 0.704 5.094 4.470 -0.134 0.000 0.298 453 S C -0.391 174.218 174.600 0.015 0.000 1.111 453 S CA -0.688 57.508 58.200 -0.007 0.000 1.027 453 S CB 1.804 64.991 63.200 -0.021 0.000 1.064 453 S HN 0.597 nan 8.310 nan 0.000 0.525 454 V N 1.970 121.901 119.914 0.028 0.000 2.612 454 V HA 0.498 4.537 4.120 -0.134 0.000 0.301 454 V C -0.324 175.815 176.094 0.074 0.000 1.046 454 V CA -0.923 61.410 62.300 0.054 0.000 0.946 454 V CB 1.173 33.032 31.823 0.060 0.000 1.003 454 V HN 0.841 nan 8.190 nan 0.000 0.459 455 L N 2.334 123.628 121.223 0.118 0.000 2.305 455 L HA 0.488 4.748 4.340 -0.134 0.000 0.284 455 L C 0.074 177.137 176.870 0.321 0.000 1.013 455 L CA -0.190 54.767 54.840 0.195 0.000 0.819 455 L CB 1.746 43.891 42.059 0.145 0.000 1.227 455 L HN 0.569 nan 8.230 nan 0.000 0.417 456 S N 2.246 118.145 115.700 0.332 0.000 2.404 456 S HA 0.169 4.559 4.470 -0.134 0.000 0.309 456 S C 0.641 175.424 174.600 0.304 0.000 1.076 456 S CA -0.520 57.842 58.200 0.269 0.000 1.095 456 S CB 0.342 63.633 63.200 0.152 0.000 0.972 456 S HN 0.518 nan 8.310 nan 0.000 0.484 457 F N 3.901 123.907 119.950 0.094 0.000 2.408 457 F HA -0.101 4.344 4.527 -0.137 0.000 0.300 457 F C 2.085 177.772 175.800 -0.188 0.000 1.090 457 F CA 0.978 58.844 58.000 -0.223 0.000 1.427 457 F CB -0.242 38.626 39.000 -0.220 0.000 1.070 457 F HN 0.693 nan 8.300 nan 0.000 0.549 458 A N -0.114 122.642 122.820 -0.106 0.000 2.125 458 A HA -0.178 4.061 4.320 -0.134 0.000 0.219 458 A C 1.684 179.102 177.584 -0.277 0.000 1.156 458 A CA 1.684 53.632 52.037 -0.148 0.000 0.671 458 A CB -0.607 18.368 19.000 -0.043 0.000 0.794 458 A HN 0.467 nan 8.150 nan 0.000 0.459 459 N N -0.344 118.184 118.700 -0.287 0.000 2.230 459 N HA -0.022 4.638 4.740 -0.134 0.000 0.202 459 N C 1.195 176.355 175.510 -0.582 0.000 1.119 459 N CA 0.599 53.478 53.050 -0.285 0.000 0.851 459 N CB -0.335 38.138 38.487 -0.022 0.000 0.990 459 N HN 0.840 nan 8.380 nan 0.000 0.497 460 H N 1.210 119.533 119.070 -1.246 0.000 2.489 460 H HA 0.017 4.492 4.556 -0.134 0.000 0.295 460 H C 0.883 175.658 175.328 -0.921 0.000 1.082 460 H CA 0.885 55.782 56.048 -1.919 0.000 1.295 460 H CB 0.029 28.141 29.762 -2.750 0.000 1.380 460 H HN 0.075 nan 8.280 nan 0.000 0.548 461 K N 0.922 120.560 120.400 -1.271 0.000 2.281 461 K HA -0.075 4.165 4.320 -0.134 0.000 0.203 461 K C 0.970 177.355 176.600 -0.360 0.000 1.046 461 K CA 0.878 56.708 56.287 -0.761 0.000 0.938 461 K CB 0.018 32.173 32.500 -0.575 0.000 0.737 461 K HN 0.183 nan 8.250 nan 0.000 0.458 462 S N 1.161 116.688 115.700 -0.288 0.000 2.433 462 S HA 0.089 4.479 4.470 -0.134 0.000 0.310 462 S C 1.039 175.661 174.600 0.037 0.000 1.097 462 S CA -0.943 57.189 58.200 -0.113 0.000 1.103 462 S CB 0.642 63.789 63.200 -0.088 0.000 0.992 462 S HN 0.320 nan 8.310 nan 0.000 0.469 463 H N 4.138 123.151 119.070 -0.095 0.000 2.541 463 H HA -0.032 4.443 4.556 -0.136 0.000 0.289 463 H C 0.437 175.836 175.328 0.118 0.000 1.054 463 H CA 0.690 56.756 56.048 0.030 0.000 1.250 463 H CB -0.498 29.166 29.762 -0.164 0.000 1.369 463 H HN 0.637 nan 8.280 nan 0.000 0.578 464 F N 1.387 121.215 119.950 -0.202 0.000 2.804 464 F HA 0.015 4.459 4.527 -0.138 0.000 0.303 464 F C 1.899 177.708 175.800 0.016 0.000 1.154 464 F CA -0.834 57.075 58.000 -0.151 0.000 1.401 464 F CB -0.529 38.330 39.000 -0.237 0.000 1.106 464 F HN 0.405 nan 8.300 nan 0.000 0.568 465 W N -0.149 121.184 121.300 0.056 0.000 2.584 465 W HA 0.027 4.617 4.660 -0.116 0.000 0.264 465 W C 0.595 177.148 176.519 0.057 0.000 1.264 465 W CA 0.584 57.946 57.345 0.028 0.000 1.306 465 W CB -1.193 28.247 29.460 -0.032 0.000 1.110 465 W HN 0.081 nan 8.180 nan 0.000 0.606 466 L N 1.647 122.557 121.223 -0.522 0.000 2.592 466 L HA 0.248 4.508 4.340 -0.134 0.000 0.227 466 L C 2.716 179.466 176.870 -0.201 0.000 1.127 466 L CA 0.363 54.878 54.840 -0.541 0.000 0.884 466 L CB -0.816 40.895 42.059 -0.579 0.000 1.065 466 L HN -0.095 nan 8.230 nan 0.000 0.457 467 A N 0.415 123.188 122.820 -0.078 0.000 1.997 467 A HA -0.266 3.974 4.320 -0.134 0.000 0.221 467 A C 2.496 180.042 177.584 -0.064 0.000 1.172 467 A CA 2.398 54.412 52.037 -0.038 0.000 0.645 467 A CB -0.512 18.463 19.000 -0.040 0.000 0.813 467 A HN 0.467 nan 8.150 nan 0.000 0.454 468 S N 0.378 116.031 115.700 -0.079 0.000 2.359 468 S HA -0.174 4.216 4.470 -0.134 0.000 0.224 468 S C 1.698 176.251 174.600 -0.079 0.000 1.035 468 S CA 1.551 59.708 58.200 -0.071 0.000 1.018 468 S CB -0.703 62.458 63.200 -0.065 0.000 0.876 468 S HN 0.565 nan 8.310 nan 0.000 0.448 469 L N 1.116 122.281 121.223 -0.097 0.000 2.283 469 L HA -0.196 4.063 4.340 -0.134 0.000 0.217 469 L C 2.324 179.150 176.870 -0.074 0.000 1.104 469 L CA 1.069 55.855 54.840 -0.089 0.000 0.772 469 L CB -0.794 41.208 42.059 -0.096 0.000 0.899 469 L HN 0.368 nan 8.230 nan 0.000 0.439 470 A N -1.622 121.161 122.820 -0.061 0.000 2.278 470 A HA 0.015 4.254 4.320 -0.134 0.000 0.212 470 A C 1.129 178.681 177.584 -0.053 0.000 1.213 470 A CA 0.696 52.705 52.037 -0.047 0.000 0.840 470 A CB -0.146 18.837 19.000 -0.028 0.000 0.866 470 A HN 0.330 nan 8.150 nan 0.000 0.489 471 D N -1.475 118.884 120.400 -0.067 0.000 3.165 471 D HA 0.095 4.655 4.640 -0.134 0.000 0.264 471 D C 1.081 177.318 176.300 -0.104 0.000 1.363 471 D CA 1.344 55.302 54.000 -0.070 0.000 1.166 471 D CB -0.096 40.670 40.800 -0.056 0.000 1.291 471 D HN 0.332 nan 8.370 nan 0.000 0.390 472 T N -0.600 113.890 114.554 -0.108 0.000 2.855 472 T HA 0.166 4.435 4.350 -0.134 0.000 0.314 472 T C 0.957 175.530 174.700 -0.211 0.000 1.077 472 T CA -0.250 61.763 62.100 -0.145 0.000 1.095 472 T CB 1.003 69.809 68.868 -0.102 0.000 0.987 472 T HN -0.132 nan 8.240 nan 0.000 0.546 473 R N 0.691 121.004 120.500 -0.311 0.000 2.280 473 R HA 0.486 4.746 4.340 -0.134 0.000 0.195 473 R C 0.507 176.627 176.300 -0.300 0.000 0.935 473 R CA 0.331 56.193 56.100 -0.396 0.000 1.033 473 R CB -0.533 29.334 30.300 -0.721 0.000 0.964 473 R HN 0.860 nan 8.270 nan 0.000 0.489 474 A N 0.221 122.929 122.820 -0.187 0.000 2.532 474 A HA 0.730 4.970 4.320 -0.134 0.000 0.296 474 A C -1.292 176.286 177.584 -0.010 0.000 1.058 474 A CA -0.375 51.604 52.037 -0.097 0.000 0.729 474 A CB 1.406 20.406 19.000 0.001 0.000 1.285 474 A HN 0.135 nan 8.150 nan 0.000 0.396 475 A N 1.871 124.707 122.820 0.028 0.000 2.322 475 A HA 0.925 5.165 4.320 -0.134 0.000 0.327 475 A C -0.902 176.742 177.584 0.099 0.000 1.134 475 A CA -0.668 51.395 52.037 0.043 0.000 0.831 475 A CB 1.403 20.413 19.000 0.016 0.000 1.288 475 A HN 1.819 nan 8.150 nan 0.000 0.472 476 L N 1.735 123.004 121.223 0.077 0.000 2.470 476 L HA 0.573 4.833 4.340 -0.134 0.000 0.268 476 L C -1.837 175.071 176.870 0.064 0.000 0.964 476 L CA -0.471 54.412 54.840 0.072 0.000 0.839 476 L CB 1.767 43.858 42.059 0.054 0.000 1.276 476 L HN 0.429 nan 8.230 nan 0.000 0.403 477 V N 4.039 123.974 119.914 0.034 0.000 2.277 477 V HA 0.209 4.249 4.120 -0.134 0.000 0.269 477 V C -0.255 175.824 176.094 -0.025 0.000 1.036 477 V CA -0.445 61.874 62.300 0.031 0.000 0.821 477 V CB 1.246 33.050 31.823 -0.032 0.000 1.052 477 V HN 0.712 nan 8.190 nan 0.000 0.462 478 D N 4.242 124.648 120.400 0.010 0.000 2.312 478 D HA 0.183 4.742 4.640 -0.134 0.000 0.252 478 D C 0.290 176.580 176.300 -0.017 0.000 1.150 478 D CA 0.342 54.339 54.000 -0.006 0.000 0.870 478 D CB 0.474 41.280 40.800 0.010 0.000 1.153 478 D HN 0.601 nan 8.370 nan 0.000 0.457 479 D N 2.311 122.693 120.400 -0.030 0.000 2.990 479 D HA -0.161 4.398 4.640 -0.134 0.000 0.245 479 D C -0.998 175.245 176.300 -0.095 0.000 1.120 479 D CA 0.531 54.513 54.000 -0.031 0.000 0.838 479 D CB -0.690 40.108 40.800 -0.002 0.000 1.000 479 D HN 0.493 nan 8.370 nan 0.000 0.420 480 A N 1.591 124.299 122.820 -0.187 0.000 2.409 480 A HA 0.531 4.771 4.320 -0.134 0.000 0.262 480 A C 1.075 178.502 177.584 -0.262 0.000 1.113 480 A CA 0.566 52.346 52.037 -0.428 0.000 0.790 480 A CB 0.794 19.185 19.000 -1.015 0.000 1.046 480 A HN 0.409 nan 8.150 nan 0.000 0.496 481 T N -0.420 113.973 114.554 -0.269 0.000 2.893 481 T HA 0.354 4.624 4.350 -0.134 0.000 0.279 481 T C 1.089 175.766 174.700 -0.037 0.000 0.991 481 T CA -0.215 61.824 62.100 -0.102 0.000 0.950 481 T CB 0.314 69.162 68.868 -0.033 0.000 1.223 481 T HN 0.594 nan 8.240 nan 0.000 0.585 482 H N 0.102 119.278 119.070 0.177 0.000 2.321 482 H HA -0.015 4.461 4.556 -0.133 0.000 0.300 482 H C 2.602 178.035 175.328 0.175 0.000 1.087 482 H CA 1.999 58.221 56.048 0.289 0.000 1.319 482 H CB -0.832 29.088 29.762 0.263 0.000 1.379 482 H HN 0.784 nan 8.280 nan 0.000 0.501 483 A N 0.465 123.402 122.820 0.195 0.000 1.917 483 A HA -0.242 3.998 4.320 -0.134 0.000 0.219 483 A C 2.893 180.398 177.584 -0.132 0.000 1.182 483 A CA 1.785 53.884 52.037 0.103 0.000 0.633 483 A CB -1.392 17.686 19.000 0.131 0.000 0.819 483 A HN 0.555 nan 8.150 nan 0.000 0.448 484 C N -2.029 116.961 119.300 -0.517 0.000 2.442 484 C HA -0.139 4.241 4.460 -0.134 0.000 0.279 484 C C 2.452 177.276 174.990 -0.277 0.000 1.237 484 C CA 1.075 59.494 59.018 -0.998 0.000 1.722 484 C CB -1.666 25.441 27.740 -1.056 0.000 2.056 484 C HN 0.776 nan 8.230 nan 0.000 0.469 485 W N 0.501 121.743 121.300 -0.097 0.000 2.338 485 W HA -0.143 4.427 4.660 -0.150 0.000 0.304 485 W C 2.793 179.294 176.519 -0.029 0.000 1.212 485 W CA 1.632 58.889 57.345 -0.146 0.000 1.264 485 W CB -0.541 28.519 29.460 -0.667 0.000 1.142 485 W HN 0.309 nan 8.180 nan 0.000 0.512 486 R N -0.466 120.203 120.500 0.281 0.000 2.096 486 R HA -0.287 3.973 4.340 -0.134 0.000 0.240 486 R C 2.202 178.612 176.300 0.184 0.000 1.139 486 R CA 2.082 58.355 56.100 0.287 0.000 0.952 486 R CB -1.091 29.378 30.300 0.282 0.000 0.854 486 R HN 0.267 nan 8.270 nan 0.000 0.436 487 Y N 0.289 120.619 120.300 0.051 0.000 2.097 487 Y HA -0.276 4.190 4.550 -0.140 0.000 0.282 487 Y C 1.756 177.654 175.900 -0.003 0.000 1.152 487 Y CA 2.129 60.250 58.100 0.035 0.000 1.136 487 Y CB -0.604 37.896 38.460 0.067 0.000 0.975 487 Y HN 0.019 nan 8.280 nan 0.000 0.498 488 F N 0.773 120.864 119.950 0.234 0.000 2.025 488 F HA -0.308 4.130 4.527 -0.148 0.000 0.297 488 F C 2.716 178.564 175.800 0.081 0.000 1.132 488 F CA 2.311 60.416 58.000 0.174 0.000 1.191 488 F CB -1.072 38.030 39.000 0.171 0.000 0.963 488 F HN 0.193 nan 8.300 nan 0.000 0.481 489 D N -0.527 120.044 120.400 0.285 0.000 2.228 489 D HA -0.171 4.389 4.640 -0.134 0.000 0.203 489 D C 1.793 178.114 176.300 0.036 0.000 0.988 489 D CA 1.917 56.026 54.000 0.182 0.000 0.864 489 D CB -0.043 40.888 40.800 0.218 0.000 0.928 489 D HN 0.308 nan 8.370 nan 0.000 0.469 490 T N -1.463 113.006 114.554 -0.142 0.000 2.901 490 T HA -0.007 4.263 4.350 -0.134 0.000 0.252 490 T C 1.365 175.748 174.700 -0.527 0.000 1.035 490 T CA 0.775 62.620 62.100 -0.425 0.000 1.142 490 T CB -0.165 68.240 68.868 -0.772 0.000 0.869 490 T HN 0.296 nan 8.240 nan 0.000 0.442 491 Y N -0.547 119.619 120.300 -0.223 0.000 2.483 491 Y HA 0.375 4.842 4.550 -0.140 0.000 0.258 491 Y C 1.004 176.828 175.900 -0.128 0.000 1.083 491 Y CA -0.365 57.589 58.100 -0.244 0.000 1.283 491 Y CB 0.527 38.689 38.460 -0.497 0.000 1.178 491 Y HN 0.015 nan 8.280 nan 0.000 0.515 492 L N 0.420 121.675 121.223 0.053 0.000 2.791 492 L HA 0.233 4.493 4.340 -0.134 0.000 0.239 492 L C 1.570 178.577 176.870 0.228 0.000 1.203 492 L CA 0.218 55.157 54.840 0.165 0.000 1.002 492 L CB -0.644 41.542 42.059 0.212 0.000 1.295 492 L HN 0.111 nan 8.230 nan 0.000 0.504 493 R N -0.212 120.388 120.500 0.166 0.000 2.091 493 R HA -0.194 4.066 4.340 -0.134 0.000 0.238 493 R C 1.673 178.082 176.300 0.181 0.000 1.136 493 R CA 1.607 57.808 56.100 0.168 0.000 0.959 493 R CB -0.217 30.147 30.300 0.106 0.000 0.856 493 R HN 0.413 nan 8.270 nan 0.000 0.437 494 N N 0.661 119.454 118.700 0.154 0.000 2.018 494 N HA -0.214 4.445 4.740 -0.134 0.000 0.196 494 N C 1.743 177.380 175.510 0.212 0.000 1.043 494 N CA 1.969 55.128 53.050 0.181 0.000 0.856 494 N CB -0.418 38.136 38.487 0.113 0.000 1.042 494 N HN 0.242 nan 8.380 nan 0.000 0.423 495 A N 0.888 123.812 122.820 0.173 0.000 1.865 495 A HA -0.123 4.116 4.320 -0.134 0.000 0.217 495 A C 2.206 179.882 177.584 0.154 0.000 1.191 495 A CA 1.313 53.442 52.037 0.153 0.000 0.623 495 A CB -1.063 18.036 19.000 0.165 0.000 0.826 495 A HN 0.278 nan 8.150 nan 0.000 0.444 496 L N -0.457 120.892 121.223 0.209 0.000 2.189 496 L HA -0.203 4.057 4.340 -0.134 0.000 0.214 496 L C 1.262 178.200 176.870 0.113 0.000 1.097 496 L CA 1.287 56.230 54.840 0.173 0.000 0.764 496 L CB -0.709 41.475 42.059 0.210 0.000 0.900 496 L HN 0.286 nan 8.230 nan 0.000 0.436 497 D N 0.301 120.776 120.400 0.125 0.000 2.363 497 D HA 0.042 4.602 4.640 -0.134 0.000 0.226 497 D C 1.645 177.870 176.300 -0.125 0.000 1.020 497 D CA 0.873 54.903 54.000 0.049 0.000 0.892 497 D CB -0.021 40.934 40.800 0.258 0.000 0.900 497 D HN 0.353 nan 8.370 nan 0.000 0.531 498 G N 0.161 108.929 108.800 -0.053 0.000 2.212 498 G HA2 -0.350 3.530 3.960 -0.134 0.000 0.267 498 G HA3 -0.350 3.530 3.960 -0.134 0.000 0.267 498 G C 0.132 174.951 174.900 -0.136 0.000 1.002 498 G CA 0.393 45.422 45.100 -0.119 0.000 0.729 498 G HN 0.303 nan 8.290 nan 0.000 0.517 499 Y N 0.719 121.019 120.300 -0.000 0.000 2.340 499 Y HA 0.477 4.973 4.550 -0.091 0.000 0.327 499 Y C -1.518 174.378 175.900 -0.008 0.000 1.321 499 Y CA -1.913 56.186 58.100 -0.003 0.000 1.433 499 Y CB 0.895 39.360 38.460 0.008 0.000 1.373 499 Y HN -0.017 nan 8.280 nan 0.000 0.538 500 P HA 0.082 nan 4.420 nan 0.000 0.280 500 P C -0.779 176.564 177.300 0.071 0.000 1.300 500 P CA 0.256 63.414 63.100 0.096 0.000 0.785 500 P CB 1.082 32.827 31.700 0.074 0.000 0.874 501 V N 3.289 123.235 119.914 0.054 0.000 2.732 501 V HA 0.510 4.549 4.120 -0.134 0.000 0.310 501 V C -0.012 176.097 176.094 0.025 0.000 1.053 501 V CA -0.685 61.640 62.300 0.041 0.000 0.957 501 V CB 2.072 33.923 31.823 0.047 0.000 1.018 501 V HN 0.614 nan 8.190 nan 0.000 0.452 502 S N 6.999 122.712 115.700 0.023 0.000 2.475 502 S HA 0.576 4.966 4.470 -0.134 0.000 0.281 502 S C -0.716 173.901 174.600 0.028 0.000 1.198 502 S CA -0.688 57.526 58.200 0.022 0.000 1.063 502 S CB 0.450 63.662 63.200 0.021 0.000 0.972 502 S HN 0.585 nan 8.310 nan 0.000 0.486 503 I N 4.104 124.691 120.570 0.029 0.000 2.378 503 I HA 0.410 4.500 4.170 -0.134 0.000 0.291 503 I C 0.278 176.442 176.117 0.078 0.000 0.992 503 I CA -0.824 60.498 61.300 0.037 0.000 1.154 503 I CB 1.325 39.329 38.000 0.007 0.000 1.315 503 I HN 0.704 nan 8.210 nan 0.000 0.448 504 D N 6.597 127.080 120.400 0.139 0.000 2.255 504 D HA 0.423 4.983 4.640 -0.134 0.000 0.249 504 D C -0.229 176.259 176.300 0.313 0.000 1.078 504 D CA -0.148 54.001 54.000 0.248 0.000 0.896 504 D CB 1.225 42.221 40.800 0.326 0.000 1.194 504 D HN 0.446 nan 8.370 nan 0.000 0.429 505 R N 1.926 122.569 120.500 0.238 0.000 2.837 505 R HA 0.395 4.655 4.340 -0.134 0.000 0.271 505 R C -0.136 175.953 176.300 -0.352 0.000 0.993 505 R CA -0.962 55.094 56.100 -0.074 0.000 0.931 505 R CB 1.785 32.049 30.300 -0.060 0.000 1.206 505 R HN 0.177 nan 8.270 nan 0.000 0.474 506 K N 1.919 121.788 120.400 -0.884 0.000 2.401 506 K HA 0.035 4.275 4.320 -0.134 0.000 0.278 506 K C 0.013 176.452 176.600 -0.268 0.000 1.018 506 K CA 0.025 55.781 56.287 -0.885 0.000 0.981 506 K CB 0.231 32.219 32.500 -0.853 0.000 0.933 506 K HN 0.706 nan 8.250 nan 0.000 0.477 507 H N -0.563 118.465 119.070 -0.070 0.000 4.976 507 H HA -0.239 4.237 4.556 -0.134 0.000 0.083 507 H C -0.153 175.177 175.328 0.004 0.000 0.569 507 H CA 1.804 57.842 56.048 -0.017 0.000 1.128 507 H CB -0.765 28.968 29.762 -0.049 0.000 0.529 507 H HN 0.553 nan 8.280 nan 0.000 0.693 508 K N 1.344 121.801 120.400 0.095 0.000 2.127 508 K HA 0.693 4.933 4.320 -0.134 0.000 0.240 508 K C 0.569 177.216 176.600 0.078 0.000 1.024 508 K CA 0.198 56.528 56.287 0.073 0.000 0.918 508 K CB 1.084 33.611 32.500 0.044 0.000 1.108 508 K HN 0.242 nan 8.250 nan 0.000 0.485 509 A N 0.535 123.395 122.820 0.067 0.000 2.264 509 A HA 0.574 4.814 4.320 -0.134 0.000 0.304 509 A C -0.397 177.229 177.584 0.069 0.000 1.100 509 A CA -0.517 51.561 52.037 0.069 0.000 0.839 509 A CB 0.510 19.540 19.000 0.051 0.000 1.121 509 A HN 0.728 nan 8.150 nan 0.000 0.496 510 A N 0.091 122.955 122.820 0.072 0.000 2.531 510 A HA 0.472 4.711 4.320 -0.134 0.000 0.236 510 A C 0.004 177.615 177.584 0.045 0.000 1.062 510 A CA 0.070 52.147 52.037 0.068 0.000 0.760 510 A CB -0.354 18.682 19.000 0.060 0.000 0.995 510 A HN 1.113 nan 8.150 nan 0.000 0.501 511 V N 3.018 122.955 119.914 0.039 0.000 2.435 511 V HA 0.360 4.400 4.120 -0.134 0.000 0.290 511 V C 0.223 176.327 176.094 0.018 0.000 1.030 511 V CA -0.520 61.794 62.300 0.024 0.000 0.881 511 V CB 1.402 33.234 31.823 0.016 0.000 0.983 511 V HN 0.985 nan 8.190 nan 0.000 0.445 512 Q N 3.714 123.522 119.800 0.013 0.000 2.303 512 Q HA 0.681 4.940 4.340 -0.134 0.000 0.257 512 Q C -1.262 174.741 176.000 0.006 0.000 0.941 512 Q CA -0.282 55.527 55.803 0.011 0.000 0.931 512 Q CB 1.384 30.129 28.738 0.011 0.000 1.215 512 Q HN 0.700 nan 8.270 nan 0.000 0.437 513 I N 2.135 122.708 120.570 0.004 0.000 3.093 513 I HA 0.320 4.410 4.170 -0.134 0.000 0.308 513 I C -1.762 174.354 176.117 -0.002 0.000 1.303 513 I CA -0.930 60.366 61.300 -0.006 0.000 0.975 513 I CB 2.163 40.150 38.000 -0.021 0.000 1.286 513 I HN 0.637 nan 8.210 nan 0.000 0.459 514 K N 4.269 124.660 120.400 -0.015 0.000 2.312 514 K HA 0.709 4.948 4.320 -0.134 0.000 0.287 514 K C -0.490 176.086 176.600 -0.039 0.000 1.062 514 K CA -0.253 56.025 56.287 -0.015 0.000 0.934 514 K CB 0.811 33.289 32.500 -0.037 0.000 1.027 514 K HN 0.744 nan 8.250 nan 0.000 0.478 515 A N 6.881 129.692 122.820 -0.016 0.000 2.548 515 A HA 0.178 4.417 4.320 -0.134 0.000 0.247 515 A C -2.015 175.519 177.584 -0.082 0.000 1.067 515 A CA -1.007 51.012 52.037 -0.029 0.000 0.757 515 A CB -0.432 18.579 19.000 0.018 0.000 0.996 515 A HN 0.713 nan 8.150 nan 0.000 0.504 516 P HA 0.240 nan 4.420 nan 0.000 0.274 516 P C -2.770 174.402 177.300 -0.214 0.000 1.260 516 P CA -1.620 61.365 63.100 -0.192 0.000 0.793 516 P CB -0.477 31.107 31.700 -0.194 0.000 1.048 517 P HA 0.182 nan 4.420 nan 0.000 0.268 517 P C -0.441 176.820 177.300 -0.065 0.000 1.204 517 P CA 0.674 63.451 63.100 -0.539 0.000 0.768 517 P CB 0.268 30.998 31.700 -1.617 0.000 0.842 518 L N 3.582 124.952 121.223 0.245 0.000 2.334 518 L HA 0.498 4.758 4.340 -0.134 0.000 0.276 518 L C -0.170 176.954 176.870 0.424 0.000 1.014 518 L CA -0.778 54.243 54.840 0.302 0.000 0.815 518 L CB 1.159 43.303 42.059 0.142 0.000 1.268 518 L HN 0.175 nan 8.230 nan 0.000 0.428 519 L N 3.393 124.778 121.223 0.269 0.000 2.346 519 L HA 0.736 4.996 4.340 -0.134 0.000 0.274 519 L C -1.112 175.804 176.870 0.077 0.000 1.007 519 L CA -0.863 54.075 54.840 0.164 0.000 0.818 519 L CB 2.293 44.409 42.059 0.095 0.000 1.284 519 L HN 0.276 nan 8.230 nan 0.000 0.424 520 V N 0.122 120.095 119.914 0.099 0.000 2.711 520 V HA 0.438 4.478 4.120 -0.134 0.000 0.304 520 V C -0.132 176.036 176.094 0.123 0.000 1.097 520 V CA -0.729 61.590 62.300 0.032 0.000 0.906 520 V CB 1.961 33.770 31.823 -0.022 0.000 1.015 520 V HN 0.859 nan 8.190 nan 0.000 0.427 521 T N 0.214 114.802 114.554 0.056 0.000 2.925 521 T HA 0.861 5.131 4.350 -0.134 0.000 0.285 521 T C -0.273 174.481 174.700 0.090 0.000 1.021 521 T CA -0.727 61.417 62.100 0.073 0.000 1.042 521 T CB 1.874 70.741 68.868 -0.001 0.000 1.037 521 T HN 0.934 nan 8.240 nan 0.000 0.481 522 S N 0.111 115.882 115.700 0.118 0.000 2.558 522 S HA 0.310 4.700 4.470 -0.134 0.000 0.277 522 S C -0.092 174.575 174.600 0.111 0.000 1.143 522 S CA -0.884 57.411 58.200 0.158 0.000 0.865 522 S CB 0.913 64.346 63.200 0.389 0.000 1.102 522 S HN 0.838 nan 8.310 nan 0.000 0.454 523 N N 2.065 120.818 118.700 0.089 0.000 2.398 523 N HA 0.217 4.877 4.740 -0.134 0.000 0.188 523 N C -0.270 175.271 175.510 0.051 0.000 1.122 523 N CA 0.433 53.520 53.050 0.062 0.000 0.866 523 N CB 0.267 38.785 38.487 0.051 0.000 0.970 523 N HN 0.452 nan 8.380 nan 0.000 0.462 524 I N 0.810 121.417 120.570 0.062 0.000 2.362 524 I HA 0.071 4.160 4.170 -0.134 0.000 0.289 524 I C -0.426 175.651 176.117 -0.066 0.000 0.994 524 I CA -0.713 60.587 61.300 0.001 0.000 1.158 524 I CB 1.644 39.602 38.000 -0.070 0.000 1.315 524 I HN -0.140 nan 8.210 nan 0.000 0.451 525 D N 6.675 127.046 120.400 -0.047 0.000 2.517 525 D HA 0.071 4.631 4.640 -0.134 0.000 0.220 525 D C 1.337 177.571 176.300 -0.110 0.000 1.158 525 D CA -0.271 53.681 54.000 -0.080 0.000 0.992 525 D CB 0.822 41.606 40.800 -0.027 0.000 1.058 525 D HN 0.416 nan 8.370 nan 0.000 0.516 526 V N 1.835 121.556 119.914 -0.323 0.000 2.439 526 V HA -0.320 3.720 4.120 -0.134 0.000 0.253 526 V C 2.056 178.169 176.094 0.031 0.000 1.074 526 V CA 1.328 63.472 62.300 -0.260 0.000 1.076 526 V CB -0.694 30.604 31.823 -0.875 0.000 0.664 526 V HN 0.367 nan 8.190 nan 0.000 0.461 527 Q N 0.818 120.605 119.800 -0.022 0.000 2.135 527 Q HA -0.140 4.119 4.340 -0.134 0.000 0.204 527 Q C 2.434 178.419 176.000 -0.025 0.000 0.981 527 Q CA 2.351 58.154 55.803 0.001 0.000 0.856 527 Q CB -0.702 27.993 28.738 -0.072 0.000 0.902 527 Q HN 0.795 nan 8.270 nan 0.000 0.425 528 A N 0.734 123.556 122.820 0.002 0.000 1.835 528 A HA -0.069 4.171 4.320 -0.134 0.000 0.213 528 A C 0.985 178.591 177.584 0.037 0.000 1.210 528 A CA 0.228 52.263 52.037 -0.003 0.000 0.605 528 A CB -0.452 18.544 19.000 -0.007 0.000 0.860 528 A HN 0.250 nan 8.150 nan 0.000 0.447 529 E N 0.772 120.999 120.200 0.045 0.000 2.565 529 E HA -0.032 4.238 4.350 -0.134 0.000 0.268 529 E C 0.002 176.587 176.600 -0.026 0.000 1.000 529 E CA 0.609 56.988 56.400 -0.034 0.000 0.964 529 E CB 0.314 29.938 29.700 -0.127 0.000 0.955 529 E HN 0.398 nan 8.360 nan 0.000 0.459 530 D N 3.000 123.333 120.400 -0.111 0.000 2.366 530 D HA -0.036 4.524 4.640 -0.134 0.000 0.205 530 D C 1.303 177.480 176.300 -0.205 0.000 1.022 530 D CA 0.285 54.229 54.000 -0.094 0.000 0.868 530 D CB 0.156 40.907 40.800 -0.080 0.000 0.953 530 D HN 0.464 nan 8.370 nan 0.000 0.514 531 R N 0.110 120.411 120.500 -0.331 0.000 2.276 531 R HA -0.009 4.251 4.340 -0.134 0.000 0.203 531 R C 0.905 177.049 176.300 -0.259 0.000 1.017 531 R CA 0.547 56.441 56.100 -0.344 0.000 1.010 531 R CB -0.524 29.523 30.300 -0.421 0.000 0.900 531 R HN 0.260 nan 8.270 nan 0.000 0.469 532 Y N 1.063 121.265 120.300 -0.163 0.000 2.625 532 Y HA 0.101 4.575 4.550 -0.127 0.000 0.285 532 Y C 1.667 177.241 175.900 -0.542 0.000 1.168 532 Y CA -0.984 56.984 58.100 -0.220 0.000 1.250 532 Y CB 0.442 38.789 38.460 -0.189 0.000 1.130 532 Y HN -0.010 nan 8.280 nan 0.000 0.526 533 L N 0.168 121.098 121.223 -0.488 0.000 2.034 533 L HA -0.330 3.930 4.340 -0.134 0.000 0.217 533 L C 1.443 177.889 176.870 -0.707 0.000 1.077 533 L CA 2.209 56.575 54.840 -0.790 0.000 0.769 533 L CB -0.871 40.780 42.059 -0.681 0.000 0.890 533 L HN 0.351 nan 8.230 nan 0.000 0.435 534 Y N -1.462 118.721 120.300 -0.196 0.000 2.583 534 Y HA -0.024 4.444 4.550 -0.137 0.000 0.293 534 Y C 2.213 178.082 175.900 -0.052 0.000 1.157 534 Y CA -0.139 57.913 58.100 -0.079 0.000 1.315 534 Y CB 0.020 38.472 38.460 -0.014 0.000 1.021 534 Y HN 0.231 nan 8.280 nan 0.000 0.536 535 L N -1.092 120.133 121.223 0.002 0.000 2.341 535 L HA -0.124 4.135 4.340 -0.134 0.000 0.214 535 L C 1.871 178.783 176.870 0.070 0.000 1.115 535 L CA 0.704 55.567 54.840 0.039 0.000 0.820 535 L CB -0.398 41.640 42.059 -0.034 0.000 0.944 535 L HN 0.445 nan 8.230 nan 0.000 0.452 536 H N -0.172 118.935 119.070 0.063 0.000 2.252 536 H HA -0.213 4.261 4.556 -0.136 0.000 0.292 536 H C 2.327 177.686 175.328 0.052 0.000 1.082 536 H CA 1.695 57.763 56.048 0.033 0.000 1.229 536 H CB -0.115 29.663 29.762 0.028 0.000 1.353 536 H HN 0.365 nan 8.280 nan 0.000 0.488 537 S N 0.810 116.645 115.700 0.225 0.000 2.584 537 S HA -0.052 4.338 4.470 -0.134 0.000 0.240 537 S C 1.540 176.215 174.600 0.126 0.000 0.975 537 S CA 0.821 59.114 58.200 0.154 0.000 0.949 537 S CB -0.067 63.225 63.200 0.153 0.000 0.761 537 S HN 0.397 nan 8.310 nan 0.000 0.536 538 R N -0.147 120.429 120.500 0.128 0.000 2.342 538 R HA 0.318 4.577 4.340 -0.134 0.000 0.204 538 R C -0.375 175.987 176.300 0.103 0.000 0.882 538 R CA 0.105 56.274 56.100 0.114 0.000 1.041 538 R CB 0.428 30.808 30.300 0.134 0.000 1.188 538 R HN 0.285 nan 8.270 nan 0.000 0.598 539 V N 1.635 121.603 119.914 0.091 0.000 2.612 539 V HA 0.271 4.311 4.120 -0.134 0.000 0.301 539 V C -0.212 175.910 176.094 0.047 0.000 1.046 539 V CA -0.732 61.606 62.300 0.063 0.000 0.946 539 V CB 1.821 33.649 31.823 0.009 0.000 1.003 539 V HN 0.023 nan 8.190 nan 0.000 0.459 540 Q N 0.809 120.626 119.800 0.030 0.000 2.333 540 Q HA 0.820 5.080 4.340 -0.134 0.000 0.266 540 Q C -0.839 175.149 176.000 -0.020 0.000 1.053 540 Q CA -0.287 55.531 55.803 0.025 0.000 0.890 540 Q CB 2.333 31.084 28.738 0.021 0.000 1.337 540 Q HN 0.951 nan 8.270 nan 0.000 0.474 541 T N 0.235 114.812 114.554 0.038 0.000 3.047 541 T HA 0.501 4.771 4.350 -0.134 0.000 0.340 541 T C -1.522 173.357 174.700 0.299 0.000 1.421 541 T CA -0.593 61.518 62.100 0.019 0.000 1.090 541 T CB 0.461 69.326 68.868 -0.004 0.000 1.292 541 T HN 0.409 nan 8.240 nan 0.000 0.480 542 F N 0.812 120.597 119.950 -0.274 0.000 2.577 542 F HA 0.681 5.137 4.527 -0.118 0.000 0.318 542 F C 0.448 176.243 175.800 -0.009 0.000 1.065 542 F CA -1.314 56.602 58.000 -0.140 0.000 0.929 542 F CB 2.390 41.239 39.000 -0.252 0.000 1.237 542 F HN 0.142 nan 8.300 nan 0.000 0.468 543 R N 2.521 123.190 120.500 0.282 0.000 2.412 543 R HA 0.351 4.610 4.340 -0.134 0.000 0.304 543 R C -1.711 174.823 176.300 0.389 0.000 1.066 543 R CA -0.599 55.648 56.100 0.244 0.000 0.923 543 R CB 0.585 30.940 30.300 0.091 0.000 1.156 543 R HN 0.360 nan 8.270 nan 0.000 0.513 544 F N 3.204 123.180 119.950 0.042 0.000 2.462 544 F HA 0.211 4.660 4.527 -0.131 0.000 0.354 544 F C 1.259 177.034 175.800 -0.042 0.000 1.192 544 F CA -0.552 57.431 58.000 -0.029 0.000 1.173 544 F CB 0.903 39.917 39.000 0.023 0.000 1.402 544 F HN 0.479 nan 8.300 nan 0.000 0.595 545 E N 0.615 120.847 120.200 0.054 0.000 2.318 545 E HA -0.012 4.258 4.350 -0.134 0.000 0.193 545 E C 0.443 177.014 176.600 -0.048 0.000 0.998 545 E CA 0.382 56.783 56.400 0.002 0.000 0.859 545 E CB 0.314 29.992 29.700 -0.037 0.000 0.812 545 E HN 0.486 nan 8.360 nan 0.000 0.492 546 Q N 1.464 121.179 119.800 -0.142 0.000 2.279 546 Q HA 0.267 4.527 4.340 -0.134 0.000 0.256 546 Q C -2.313 173.690 176.000 0.005 0.000 0.937 546 Q CA -2.237 53.447 55.803 -0.199 0.000 0.933 546 Q CB 0.499 28.866 28.738 -0.617 0.000 1.189 546 Q HN -0.049 nan 8.270 nan 0.000 0.417 547 P HA -0.079 nan 4.420 nan 0.000 0.266 547 P C 0.183 177.651 177.300 0.279 0.000 1.186 547 P CA 0.216 63.408 63.100 0.153 0.000 0.767 547 P CB 0.646 32.419 31.700 0.122 0.000 0.820 548 C N 1.111 120.547 119.300 0.226 0.000 3.294 548 C HA 0.342 4.722 4.460 -0.134 0.000 0.441 548 C C 1.130 176.222 174.990 0.171 0.000 1.364 548 C CA 1.271 60.428 59.018 0.232 0.000 2.059 548 C CB -1.062 26.847 27.740 0.281 0.000 2.925 548 C HN 0.682 nan 8.230 nan 0.000 0.633 549 T N 0.876 115.508 114.554 0.131 0.000 2.845 549 T HA 0.553 4.823 4.350 -0.134 0.000 0.288 549 T C -0.179 174.566 174.700 0.074 0.000 0.980 549 T CA 0.697 62.851 62.100 0.090 0.000 1.071 549 T CB 0.462 69.373 68.868 0.071 0.000 0.941 549 T HN 0.662 nan 8.240 nan 0.000 0.487 550 D N 0.765 121.195 120.400 0.050 0.000 2.569 550 D HA 0.681 5.241 4.640 -0.134 0.000 0.266 550 D C 1.267 177.583 176.300 0.026 0.000 1.164 550 D CA 0.468 54.491 54.000 0.038 0.000 1.071 550 D CB -0.245 40.568 40.800 0.022 0.000 1.183 550 D HN 0.768 nan 8.370 nan 0.000 0.613 551 E N -0.922 119.290 120.200 0.020 0.000 2.047 551 E HA 0.247 4.517 4.350 -0.134 0.000 0.191 551 E C 1.810 178.414 176.600 0.007 0.000 0.987 551 E CA 1.336 57.745 56.400 0.014 0.000 0.799 551 E CB -1.294 28.413 29.700 0.013 0.000 0.752 551 E HN 1.372 nan 8.360 nan 0.000 0.449 552 S N 0.855 116.555 115.700 -0.000 0.000 2.596 552 S HA 0.380 4.770 4.470 -0.134 0.000 0.298 552 S C 1.787 176.382 174.600 -0.008 0.000 1.255 552 S CA 0.267 58.462 58.200 -0.009 0.000 1.083 552 S CB -0.352 62.837 63.200 -0.019 0.000 0.837 552 S HN 0.833 nan 8.310 nan 0.000 0.499 553 G N 2.194 110.989 108.800 -0.008 0.000 2.732 553 G HA2 -0.004 3.876 3.960 -0.134 0.000 0.222 553 G HA3 -0.004 3.876 3.960 -0.134 0.000 0.222 553 G C 0.813 175.706 174.900 -0.011 0.000 1.203 553 G CA 1.360 46.456 45.100 -0.007 0.000 0.780 553 G HN 1.356 nan 8.290 nan 0.000 0.621 554 E N 0.807 120.994 120.200 -0.021 0.000 2.220 554 E HA 0.550 4.820 4.350 -0.134 0.000 0.272 554 E C 0.559 177.137 176.600 -0.037 0.000 1.099 554 E CA 0.547 56.928 56.400 -0.031 0.000 0.907 554 E CB -0.942 28.733 29.700 -0.041 0.000 1.022 554 E HN 1.043 nan 8.360 nan 0.000 0.428 555 Q N 3.273 123.057 119.800 -0.026 0.000 2.428 555 Q HA 0.261 4.521 4.340 -0.134 0.000 0.276 555 Q C -0.718 175.244 176.000 -0.063 0.000 1.059 555 Q CA -0.090 55.703 55.803 -0.017 0.000 0.923 555 Q CB -0.579 28.168 28.738 0.014 0.000 1.283 555 Q HN 0.642 nan 8.270 nan 0.000 0.447 556 P HA -0.018 nan 4.420 nan 0.000 0.217 556 P C -0.554 176.457 177.300 -0.483 0.000 1.151 556 P CA 0.896 63.841 63.100 -0.259 0.000 0.828 556 P CB 0.201 31.770 31.700 -0.218 0.000 0.788 557 F N 0.086 119.959 119.950 -0.127 0.000 2.458 557 F HA 0.511 4.958 4.527 -0.133 0.000 0.336 557 F C 0.560 176.237 175.800 -0.205 0.000 1.114 557 F CA -0.743 57.152 58.000 -0.175 0.000 0.987 557 F CB 1.313 40.203 39.000 -0.184 0.000 1.130 557 F HN -0.197 nan 8.300 nan 0.000 0.458 558 N N 3.504 122.157 118.700 -0.077 0.000 3.153 558 N HA 0.194 4.853 4.740 -0.134 0.000 0.208 558 N C -1.312 174.134 175.510 -0.106 0.000 1.462 558 N CA -0.183 52.809 53.050 -0.097 0.000 0.754 558 N CB 0.286 38.726 38.487 -0.079 0.000 1.558 558 N HN 0.290 nan 8.380 nan 0.000 0.605 559 I N 1.041 121.534 120.570 -0.128 0.000 2.993 559 I HA 0.178 4.267 4.170 -0.134 0.000 0.286 559 I C 1.358 177.454 176.117 -0.035 0.000 1.215 559 I CA 0.364 61.595 61.300 -0.115 0.000 1.393 559 I CB 0.452 38.368 38.000 -0.139 0.000 1.371 559 I HN 0.634 nan 8.210 nan 0.000 0.602 560 T N -0.818 113.728 114.554 -0.013 0.000 2.838 560 T HA 0.317 4.587 4.350 -0.134 0.000 0.292 560 T C 0.621 175.418 174.700 0.162 0.000 1.113 560 T CA -0.740 61.387 62.100 0.046 0.000 1.008 560 T CB 2.014 70.886 68.868 0.008 0.000 1.259 560 T HN 0.487 nan 8.240 nan 0.000 0.520 561 D N 0.739 121.260 120.400 0.203 0.000 2.106 561 D HA -0.161 4.399 4.640 -0.134 0.000 0.191 561 D C 2.424 178.855 176.300 0.217 0.000 0.997 561 D CA 1.979 56.190 54.000 0.352 0.000 0.834 561 D CB -0.780 40.258 40.800 0.397 0.000 0.956 561 D HN 0.760 nan 8.370 nan 0.000 0.448 562 A N 1.494 124.406 122.820 0.154 0.000 1.884 562 A HA -0.294 3.946 4.320 -0.134 0.000 0.219 562 A C 1.905 179.533 177.584 0.073 0.000 1.197 562 A CA 2.642 54.747 52.037 0.113 0.000 0.637 562 A CB -0.959 18.088 19.000 0.079 0.000 0.827 562 A HN 0.168 nan 8.150 nan 0.000 0.450 563 D N -1.492 118.914 120.400 0.011 0.000 2.116 563 D HA -0.221 4.339 4.640 -0.134 0.000 0.193 563 D C 1.565 177.794 176.300 -0.117 0.000 0.998 563 D CA 1.728 55.676 54.000 -0.087 0.000 0.836 563 D CB -0.343 40.319 40.800 -0.229 0.000 0.951 563 D HN 0.773 nan 8.370 nan 0.000 0.449 564 W N 1.231 122.474 121.300 -0.095 0.000 2.425 564 W HA 0.017 4.605 4.660 -0.120 0.000 0.277 564 W C 2.331 178.718 176.519 -0.220 0.000 1.231 564 W CA 0.328 57.527 57.345 -0.242 0.000 1.248 564 W CB -0.009 29.085 29.460 -0.610 0.000 1.117 564 W HN -0.076 nan 8.180 nan 0.000 0.568 565 K N 0.354 120.738 120.400 -0.025 0.000 1.978 565 K HA -0.208 4.032 4.320 -0.134 0.000 0.214 565 K C 2.184 178.959 176.600 0.292 0.000 1.049 565 K CA 2.199 58.588 56.287 0.169 0.000 0.939 565 K CB -0.559 32.064 32.500 0.206 0.000 0.721 565 K HN -0.087 nan 8.250 nan 0.000 0.441 566 S N 0.663 116.505 115.700 0.237 0.000 2.369 566 S HA -0.222 4.168 4.470 -0.134 0.000 0.225 566 S C 1.601 176.360 174.600 0.266 0.000 1.043 566 S CA 1.782 60.131 58.200 0.249 0.000 1.074 566 S CB -0.646 62.737 63.200 0.306 0.000 0.962 566 S HN 0.429 nan 8.310 nan 0.000 0.433 567 F N 1.230 121.272 119.950 0.154 0.000 2.045 567 F HA -0.270 4.176 4.527 -0.135 0.000 0.297 567 F C 1.874 177.684 175.800 0.017 0.000 1.114 567 F CA 1.814 59.863 58.000 0.081 0.000 1.207 567 F CB -0.429 38.567 39.000 -0.007 0.000 0.964 567 F HN 0.148 nan 8.300 nan 0.000 0.486 568 F N -0.164 120.121 119.950 0.557 0.000 2.113 568 F HA -0.176 4.266 4.527 -0.141 0.000 0.297 568 F C 2.311 178.351 175.800 0.401 0.000 1.103 568 F CA 1.590 59.884 58.000 0.490 0.000 1.248 568 F CB -1.181 38.179 39.000 0.600 0.000 0.999 568 F HN -0.209 nan 8.300 nan 0.000 0.475 569 V N 0.121 120.335 119.914 0.499 0.000 2.252 569 V HA -0.338 3.701 4.120 -0.134 0.000 0.249 569 V C 2.479 178.668 176.094 0.159 0.000 1.056 569 V CA 2.235 64.724 62.300 0.316 0.000 1.022 569 V CB -0.672 31.263 31.823 0.186 0.000 0.641 569 V HN 0.255 nan 8.190 nan 0.000 0.445 570 R N -0.819 119.668 120.500 -0.021 0.000 2.148 570 R HA 0.058 4.318 4.340 -0.134 0.000 0.223 570 R C 1.870 178.012 176.300 -0.264 0.000 1.088 570 R CA 0.883 56.843 56.100 -0.233 0.000 0.985 570 R CB -0.011 29.937 30.300 -0.586 0.000 0.880 570 R HN 0.450 nan 8.270 nan 0.000 0.451 571 L N -0.222 120.854 121.223 -0.245 0.000 2.640 571 L HA 0.016 4.276 4.340 -0.134 0.000 0.230 571 L C 1.592 178.428 176.870 -0.057 0.000 1.123 571 L CA -0.409 54.263 54.840 -0.281 0.000 0.900 571 L CB -0.102 41.600 42.059 -0.594 0.000 1.146 571 L HN 0.376 nan 8.230 nan 0.000 0.484 572 W N 1.559 122.834 121.300 -0.041 0.000 2.308 572 W HA -0.232 4.354 4.660 -0.124 0.000 0.301 572 W C 1.727 178.261 176.519 0.025 0.000 1.220 572 W CA 2.116 59.496 57.345 0.059 0.000 1.240 572 W CB -0.148 29.357 29.460 0.076 0.000 1.142 572 W HN 0.277 nan 8.180 nan 0.000 0.521 573 G N 0.095 109.003 108.800 0.180 0.000 2.394 573 G HA2 -0.223 3.656 3.960 -0.134 0.000 0.214 573 G HA3 -0.223 3.656 3.960 -0.134 0.000 0.214 573 G C 1.684 176.582 174.900 -0.003 0.000 1.176 573 G CA 0.566 45.726 45.100 0.100 0.000 0.786 573 G HN 0.202 nan 8.290 nan 0.000 0.533 574 R N -0.281 120.189 120.500 -0.049 0.000 2.148 574 R HA 0.155 4.415 4.340 -0.134 0.000 0.227 574 R C 2.142 178.395 176.300 -0.080 0.000 1.103 574 R CA 0.365 56.423 56.100 -0.070 0.000 0.983 574 R CB -0.290 29.949 30.300 -0.102 0.000 0.874 574 R HN 0.314 nan 8.270 nan 0.000 0.451 575 L N 0.893 122.049 121.223 -0.112 0.000 2.650 575 L HA -0.023 4.237 4.340 -0.134 0.000 0.235 575 L C 0.126 176.923 176.870 -0.123 0.000 1.149 575 L CA 0.094 54.867 54.840 -0.112 0.000 0.887 575 L CB -0.273 41.716 42.059 -0.117 0.000 1.021 575 L HN 0.196 nan 8.230 nan 0.000 0.441 576 D N 0.654 120.991 120.400 -0.105 0.000 2.708 576 D HA -0.208 4.351 4.640 -0.134 0.000 0.236 576 D C -0.027 176.201 176.300 -0.119 0.000 1.146 576 D CA 0.711 54.666 54.000 -0.074 0.000 0.662 576 D CB -0.906 39.870 40.800 -0.039 0.000 1.059 576 D HN 0.209 nan 8.370 nan 0.000 0.428 577 L N 0.000 121.054 121.223 -0.281 0.000 2.949 577 L HA 0.000 4.260 4.340 -0.134 0.000 0.249 577 L CA 0.000 54.603 54.840 -0.394 0.000 0.813 577 L CB 0.000 41.253 42.059 -1.343 0.000 0.961 577 L HN 0.000 nan 8.230 nan 0.000 0.502