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 2b5n_1_D DATA FIRST_RESID 388 DATA SEQUENCE SHMRNGIGIH EHASIDLPGI KGLWPLRSDP NRETYDTLVL SFVGQTRVLM DATA SEQUENCE LNGEEVEETE LMGFVDDQQT FFCGNVAHQQ LIQITSASVR LVSQEPKALV DATA SEQUENCE SEWKEPQAKN ISVASCNSSQ VVVAVGRALY YLQIHPQELR QISHTEMEHE DATA SEQUENCE VACLDITPLG DSNGLSPLCA IGLWTDISAR ILKLPSFELL HKEMLGGEII DATA SEQUENCE PRSILMTTFE SSHYLLCALG DGALFYFGLN IETGLLSDRK KVTLGTQPTV DATA SEQUENCE LRTFRSLSTT NVFACSDRPT VIYSSNHKLV FSNVNLKEVN YMCPLNSDGY DATA SEQUENCE PDSLALANNS TLTIGTIDEI 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 388 S HA 0.000 nan 4.470 nan 0.000 0.327 388 S C 0.000 174.392 174.600 -0.346 0.000 1.055 388 S CA 0.000 58.068 58.200 -0.220 0.000 1.107 388 S CB 0.000 63.030 63.200 -0.283 0.000 0.593 389 H N 2.839 121.910 119.070 0.003 0.000 2.736 389 H HA 0.509 5.065 4.556 0.000 0.000 0.271 389 H C 0.147 175.485 175.328 0.016 0.000 1.184 389 H CA -0.318 55.734 56.048 0.007 0.000 1.378 389 H CB 0.786 30.551 29.762 0.005 0.000 1.428 389 H HN 0.369 nan 8.280 nan 0.000 0.500 390 M N 0.417 120.091 119.600 0.124 0.000 5.733 390 M HA 0.205 4.685 4.480 0.000 0.000 0.673 390 M C -1.248 175.102 176.300 0.083 0.000 2.455 390 M CA -0.399 54.967 55.300 0.109 0.000 0.243 390 M CB -0.776 31.908 32.600 0.140 0.000 1.543 390 M HN 0.136 nan 8.290 nan 0.000 0.718 391 R N 1.332 121.877 120.500 0.074 0.000 4.306 391 R HA 0.576 4.916 4.340 0.000 0.000 0.266 391 R C -1.028 175.299 176.300 0.045 0.000 1.624 391 R CA 0.165 56.295 56.100 0.049 0.000 1.487 391 R CB -0.000 30.326 30.300 0.043 0.000 1.441 391 R HN 0.553 nan 8.270 nan 0.000 0.750 392 N N -1.001 117.730 118.700 0.053 0.000 2.405 392 N HA 0.289 5.029 4.740 0.000 0.000 0.274 392 N C -0.673 174.863 175.510 0.043 0.000 1.170 392 N CA -0.808 52.267 53.050 0.041 0.000 0.848 392 N CB 1.704 40.212 38.487 0.035 0.000 1.629 392 N HN 0.269 nan 8.380 nan 0.000 0.481 393 G N 0.563 109.382 108.800 0.031 0.000 2.460 393 G HA2 0.214 4.175 3.960 0.000 0.000 0.230 393 G HA3 0.214 4.175 3.960 0.000 0.000 0.230 393 G C -0.547 174.376 174.900 0.038 0.000 1.248 393 G CA 0.306 45.425 45.100 0.031 0.000 0.863 393 G HN 0.343 nan 8.290 nan 0.000 0.549 394 I N 1.220 121.817 120.570 0.045 0.000 2.441 394 I HA 0.571 4.742 4.170 0.000 0.000 0.295 394 I C 0.870 177.026 176.117 0.064 0.000 0.994 394 I CA -0.430 60.902 61.300 0.052 0.000 1.144 394 I CB 1.728 39.766 38.000 0.064 0.000 1.314 394 I HN 0.593 nan 8.210 nan 0.000 0.445 395 G N 5.996 114.837 108.800 0.068 0.000 2.489 395 G HA2 0.756 4.716 3.960 0.000 0.000 0.327 395 G HA3 0.756 4.716 3.960 0.000 0.000 0.327 395 G C -1.024 173.938 174.900 0.104 0.000 1.189 395 G CA -0.377 44.769 45.100 0.077 0.000 0.962 395 G HN 0.323 nan 8.290 nan 0.000 0.486 396 I N 0.237 120.860 120.570 0.088 0.000 2.509 396 I HA 0.281 4.452 4.170 0.000 0.000 0.293 396 I C -1.030 175.137 176.117 0.082 0.000 1.020 396 I CA -1.061 60.288 61.300 0.082 0.000 1.088 396 I CB 1.853 39.871 38.000 0.031 0.000 1.267 396 I HN 0.421 nan 8.210 nan 0.000 0.430 397 H N 3.910 122.937 119.070 -0.071 0.000 2.741 397 H HA 0.277 4.833 4.556 0.000 0.000 0.282 397 H C -0.233 175.043 175.328 -0.087 0.000 1.122 397 H CA -0.335 55.702 56.048 -0.019 0.000 1.293 397 H CB 0.436 30.244 29.762 0.077 0.000 1.415 397 H HN 0.392 nan 8.280 nan 0.000 0.472 398 E N 2.093 122.312 120.200 0.032 0.000 2.415 398 E HA -0.024 4.326 4.350 0.000 0.000 0.263 398 E C 0.138 176.877 176.600 0.232 0.000 0.995 398 E CA 0.438 56.856 56.400 0.030 0.000 0.915 398 E CB 0.650 30.364 29.700 0.023 0.000 0.951 398 E HN 0.793 nan 8.360 nan 0.000 0.449 399 H N 0.689 119.793 119.070 0.057 0.000 2.893 399 H HA 0.437 4.993 4.556 0.000 0.000 0.270 399 H C -0.268 175.150 175.328 0.150 0.000 1.095 399 H CA -0.265 55.870 56.048 0.145 0.000 1.186 399 H CB 1.001 30.932 29.762 0.282 0.000 1.562 399 H HN 0.528 nan 8.280 nan 0.000 0.536 400 A N 0.504 123.410 122.820 0.144 0.000 2.574 400 A HA 0.379 4.699 4.320 0.000 0.000 0.298 400 A C -1.036 176.552 177.584 0.006 0.000 0.987 400 A CA -0.412 51.671 52.037 0.077 0.000 0.678 400 A CB 0.851 19.887 19.000 0.061 0.000 1.296 400 A HN 0.017 nan 8.150 nan 0.000 0.420 401 S N 1.731 117.440 115.700 0.015 0.000 2.605 401 S HA 0.416 4.886 4.470 0.000 0.000 0.142 401 S C -0.271 174.336 174.600 0.011 0.000 1.452 401 S CA -0.413 57.788 58.200 0.002 0.000 1.240 401 S CB -0.845 62.359 63.200 0.006 0.000 1.538 401 S HN 0.736 nan 8.310 nan 0.000 0.394 402 I N 1.991 122.568 120.570 0.011 0.000 2.948 402 I HA 0.095 4.265 4.170 0.000 0.000 0.290 402 I C 0.195 176.328 176.117 0.026 0.000 1.226 402 I CA 0.310 61.624 61.300 0.023 0.000 1.413 402 I CB 0.415 38.431 38.000 0.027 0.000 1.352 402 I HN 0.453 nan 8.210 nan 0.000 0.597 403 D N 6.314 126.733 120.400 0.031 0.000 2.467 403 D HA 0.279 4.919 4.640 0.000 0.000 0.220 403 D C -0.772 175.559 176.300 0.051 0.000 1.103 403 D CA -0.192 53.829 54.000 0.036 0.000 0.886 403 D CB 1.424 42.241 40.800 0.029 0.000 1.025 403 D HN 0.053 nan 8.370 nan 0.000 0.514 404 L N 4.510 125.776 121.223 0.072 0.000 2.345 404 L HA 0.412 4.752 4.340 0.000 0.000 0.274 404 L C -2.628 174.334 176.870 0.155 0.000 0.999 404 L CA -2.021 52.893 54.840 0.123 0.000 0.849 404 L CB 1.763 43.918 42.059 0.160 0.000 1.220 404 L HN -0.002 nan 8.230 nan 0.000 0.422 405 P HA 0.524 nan 4.420 nan 0.000 0.287 405 P C 0.412 177.875 177.300 0.273 0.000 1.270 405 P CA -0.132 63.064 63.100 0.159 0.000 0.844 405 P CB 1.355 33.114 31.700 0.098 0.000 1.068 406 G N 1.202 110.135 108.800 0.223 0.000 2.136 406 G HA2 -0.238 3.722 3.960 0.000 0.000 0.242 406 G HA3 -0.238 3.722 3.960 0.000 0.000 0.242 406 G C 0.110 175.113 174.900 0.171 0.000 0.989 406 G CA -0.389 44.872 45.100 0.268 0.000 0.682 406 G HN 0.468 nan 8.290 nan 0.000 0.522 407 I N -0.058 120.502 120.570 -0.016 0.000 2.752 407 I HA 0.153 4.323 4.170 0.000 0.000 0.287 407 I C 1.346 177.242 176.117 -0.369 0.000 1.188 407 I CA 0.237 61.285 61.300 -0.420 0.000 1.427 407 I CB 0.792 38.636 38.000 -0.260 0.000 1.365 407 I HN -0.075 nan 8.210 nan 0.000 0.585 408 K N 3.669 123.656 120.400 -0.688 0.000 2.464 408 K HA 0.353 4.673 4.320 0.000 0.000 0.206 408 K C 0.262 175.962 176.600 -1.499 0.000 1.186 408 K CA 0.056 55.813 56.287 -0.884 0.000 0.990 408 K CB 1.483 33.760 32.500 -0.373 0.000 1.003 408 K HN 0.833 nan 8.250 nan 0.000 0.562 409 G N 0.737 108.853 108.800 -1.141 0.000 2.632 409 G HA2 0.576 4.537 3.960 0.000 0.000 0.292 409 G HA3 0.576 4.537 3.960 0.000 0.000 0.292 409 G C -1.771 172.383 174.900 -1.243 0.000 1.465 409 G CA -0.724 43.643 45.100 -1.221 0.000 0.824 409 G HN -0.045 nan 8.290 nan 0.000 0.509 410 L N -0.030 120.277 121.223 -1.526 0.000 2.422 410 L HA 0.706 5.046 4.340 0.000 0.000 0.264 410 L C -1.232 174.912 176.870 -1.211 0.000 0.984 410 L CA -0.822 53.433 54.840 -0.976 0.000 0.819 410 L CB 2.691 44.455 42.059 -0.491 0.000 1.330 410 L HN 0.490 nan 8.230 nan 0.000 0.410 411 W N 1.886 123.119 121.300 -0.112 0.000 3.097 411 W HA 0.384 5.044 4.660 0.000 0.000 0.335 411 W C -2.786 173.657 176.519 -0.126 0.000 1.114 411 W CA -1.601 55.657 57.345 -0.144 0.000 1.231 411 W CB 2.304 31.610 29.460 -0.257 0.000 1.388 411 W HN 0.117 nan 8.180 nan 0.000 0.485 412 P HA 0.491 nan 4.420 nan 0.000 0.276 412 P C -0.990 176.194 177.300 -0.194 0.000 1.252 412 P CA -0.266 62.783 63.100 -0.085 0.000 0.802 412 P CB 1.343 32.926 31.700 -0.196 0.000 1.035 413 L N 0.551 121.641 121.223 -0.222 0.000 2.643 413 L HA 0.382 4.722 4.340 0.000 0.000 0.257 413 L C -0.908 175.911 176.870 -0.087 0.000 0.922 413 L CA -0.393 54.347 54.840 -0.166 0.000 0.909 413 L CB 1.914 43.929 42.059 -0.073 0.000 1.424 413 L HN 0.188 nan 8.230 nan 0.000 0.422 414 R N 1.498 121.962 120.500 -0.061 0.000 2.247 414 R HA 0.286 4.626 4.340 0.000 0.000 0.329 414 R C 0.599 176.913 176.300 0.023 0.000 1.014 414 R CA 0.015 56.135 56.100 0.033 0.000 0.907 414 R CB 1.135 31.477 30.300 0.069 0.000 1.146 414 R HN 0.689 nan 8.270 nan 0.000 0.499 415 S N 0.082 115.793 115.700 0.019 0.000 2.631 415 S HA -0.014 4.456 4.470 0.000 0.000 0.217 415 S C 0.252 174.867 174.600 0.024 0.000 0.958 415 S CA -0.150 58.056 58.200 0.011 0.000 0.920 415 S CB 0.031 63.220 63.200 -0.017 0.000 0.776 415 S HN 0.437 nan 8.310 nan 0.000 0.517 416 D N 1.564 121.985 120.400 0.035 0.000 2.471 416 D HA 0.447 5.087 4.640 0.000 0.000 0.245 416 D C -1.868 174.457 176.300 0.043 0.000 1.116 416 D CA -2.341 51.681 54.000 0.036 0.000 0.853 416 D CB 1.906 42.728 40.800 0.036 0.000 1.123 416 D HN -0.140 nan 8.370 nan 0.000 0.540 417 P HA -0.193 nan 4.420 nan 0.000 0.211 417 P C 0.827 178.153 177.300 0.043 0.000 1.181 417 P CA 1.176 64.302 63.100 0.043 0.000 0.929 417 P CB 0.160 31.884 31.700 0.041 0.000 0.789 418 N N -0.991 117.731 118.700 0.038 0.000 2.417 418 N HA -0.132 4.608 4.740 0.000 0.000 0.187 418 N C 1.064 176.597 175.510 0.038 0.000 1.027 418 N CA 0.906 53.977 53.050 0.035 0.000 0.891 418 N CB -0.599 37.905 38.487 0.029 0.000 0.956 418 N HN 0.168 nan 8.380 nan 0.000 0.442 419 R N 1.137 121.665 120.500 0.045 0.000 2.649 419 R HA 0.107 4.447 4.340 0.000 0.000 0.270 419 R C 1.211 177.551 176.300 0.066 0.000 1.105 419 R CA -0.032 56.100 56.100 0.052 0.000 1.193 419 R CB 0.631 30.967 30.300 0.060 0.000 1.120 419 R HN 0.119 nan 8.270 nan 0.000 0.561 420 E N 0.132 120.372 120.200 0.066 0.000 2.207 420 E HA 0.037 4.387 4.350 0.000 0.000 0.197 420 E C 0.204 176.871 176.600 0.112 0.000 0.914 420 E CA 0.713 57.157 56.400 0.073 0.000 0.914 420 E CB -0.237 29.486 29.700 0.039 0.000 0.893 420 E HN 0.700 nan 8.360 nan 0.000 0.479 421 T N -0.553 114.052 114.554 0.084 0.000 2.813 421 T HA 0.194 4.544 4.350 0.000 0.000 0.297 421 T C 0.626 175.491 174.700 0.276 0.000 1.036 421 T CA -0.379 61.774 62.100 0.087 0.000 1.044 421 T CB 0.307 69.190 68.868 0.025 0.000 0.993 421 T HN -0.020 nan 8.240 nan 0.000 0.535 422 Y N 1.153 121.481 120.300 0.047 0.000 2.335 422 Y HA 0.257 4.807 4.550 0.000 0.000 0.331 422 Y C 0.948 176.880 175.900 0.052 0.000 1.094 422 Y CA -1.045 57.086 58.100 0.052 0.000 1.253 422 Y CB 0.775 39.271 38.460 0.060 0.000 1.203 422 Y HN 0.845 nan 8.280 nan 0.000 0.508 423 D N -0.589 119.926 120.400 0.191 0.000 2.503 423 D HA 0.117 4.757 4.640 0.000 0.000 0.218 423 D C -0.297 176.055 176.300 0.087 0.000 1.183 423 D CA -0.002 54.070 54.000 0.120 0.000 0.827 423 D CB 0.476 41.324 40.800 0.080 0.000 1.034 423 D HN 0.294 nan 8.370 nan 0.000 0.510 424 T N 0.127 114.731 114.554 0.083 0.000 2.883 424 T HA 0.577 4.927 4.350 0.000 0.000 0.301 424 T C -1.691 173.035 174.700 0.043 0.000 1.158 424 T CA -0.716 61.406 62.100 0.036 0.000 1.007 424 T CB 2.227 71.082 68.868 -0.021 0.000 1.186 424 T HN 0.041 nan 8.240 nan 0.000 0.499 425 L N 2.258 123.498 121.223 0.029 0.000 2.441 425 L HA 0.713 5.053 4.340 0.000 0.000 0.270 425 L C -1.289 175.601 176.870 0.033 0.000 0.973 425 L CA -0.558 54.301 54.840 0.032 0.000 0.842 425 L CB 1.617 43.691 42.059 0.025 0.000 1.239 425 L HN 0.525 nan 8.230 nan 0.000 0.406 426 V N 6.001 125.960 119.914 0.075 0.000 2.481 426 V HA 0.557 4.677 4.120 0.000 0.000 0.286 426 V C -0.056 176.134 176.094 0.161 0.000 1.042 426 V CA -0.443 61.937 62.300 0.133 0.000 0.928 426 V CB 1.666 33.616 31.823 0.211 0.000 0.986 426 V HN 0.628 nan 8.190 nan 0.000 0.462 427 L N 4.026 125.328 121.223 0.132 0.000 2.370 427 L HA 0.734 5.075 4.340 0.000 0.000 0.266 427 L C -0.188 176.665 176.870 -0.029 0.000 1.002 427 L CA -0.392 54.434 54.840 -0.023 0.000 0.818 427 L CB 2.472 44.494 42.059 -0.062 0.000 1.325 427 L HN 0.739 nan 8.230 nan 0.000 0.418 428 S N 0.783 116.311 115.700 -0.286 0.000 2.513 428 S HA 0.856 5.326 4.470 0.000 0.000 0.299 428 S C -1.052 173.158 174.600 -0.649 0.000 1.087 428 S CA -0.579 57.506 58.200 -0.192 0.000 1.012 428 S CB 1.583 64.852 63.200 0.115 0.000 1.044 428 S HN 0.317 nan 8.310 nan 0.000 0.485 429 F N 0.410 120.384 119.950 0.040 0.000 2.620 429 F HA 0.520 5.047 4.527 0.000 0.000 0.320 429 F C 1.313 177.136 175.800 0.039 0.000 1.069 429 F CA -1.301 56.714 58.000 0.024 0.000 0.953 429 F CB 0.960 39.979 39.000 0.031 0.000 1.322 429 F HN 0.400 nan 8.300 nan 0.000 0.479 430 V N 1.602 121.645 119.914 0.214 0.000 2.250 430 V HA -0.286 3.835 4.120 0.000 0.000 0.250 430 V C 2.230 178.420 176.094 0.159 0.000 1.060 430 V CA 2.730 65.118 62.300 0.146 0.000 1.030 430 V CB -1.142 30.753 31.823 0.121 0.000 0.643 430 V HN 1.066 nan 8.190 nan 0.000 0.445 431 G N -0.602 108.300 108.800 0.170 0.000 2.545 431 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 431 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 431 G C 0.899 175.889 174.900 0.150 0.000 1.218 431 G CA 1.738 46.916 45.100 0.128 0.000 0.787 431 G HN 0.641 nan 8.290 nan 0.000 0.571 432 Q N -2.709 117.221 119.800 0.217 0.000 2.404 432 Q HA 0.302 4.642 4.340 0.000 0.000 0.417 432 Q C -1.296 174.883 176.000 0.299 0.000 0.524 432 Q CA -0.314 55.617 55.803 0.214 0.000 1.003 432 Q CB 0.013 28.841 28.738 0.149 0.000 0.882 432 Q HN 0.096 nan 8.270 nan 0.000 0.401 433 T N 0.765 115.478 114.554 0.265 0.000 2.916 433 T HA 0.772 5.122 4.350 0.000 0.000 0.298 433 T C -0.921 173.935 174.700 0.260 0.000 1.031 433 T CA -0.587 61.683 62.100 0.282 0.000 0.993 433 T CB 2.128 71.126 68.868 0.216 0.000 1.045 433 T HN 0.355 nan 8.240 nan 0.000 0.454 434 R N 1.026 121.711 120.500 0.309 0.000 2.807 434 R HA 0.818 5.158 4.340 0.000 0.000 0.276 434 R C -1.388 174.998 176.300 0.144 0.000 0.979 434 R CA -0.851 55.382 56.100 0.221 0.000 0.928 434 R CB 2.169 32.642 30.300 0.289 0.000 1.191 434 R HN 0.378 nan 8.270 nan 0.000 0.471 435 V N 3.516 123.469 119.914 0.065 0.000 2.604 435 V HA 0.493 4.613 4.120 0.000 0.000 0.305 435 V C -0.554 175.550 176.094 0.017 0.000 1.043 435 V CA -0.839 61.465 62.300 0.006 0.000 0.888 435 V CB 1.885 33.656 31.823 -0.087 0.000 0.995 435 V HN 0.513 nan 8.190 nan 0.000 0.429 436 L N 4.611 125.846 121.223 0.020 0.000 2.349 436 L HA 0.582 4.923 4.340 0.000 0.000 0.278 436 L C -0.208 176.678 176.870 0.026 0.000 0.996 436 L CA -0.351 54.507 54.840 0.030 0.000 0.825 436 L CB 1.816 43.902 42.059 0.045 0.000 1.243 436 L HN 0.657 nan 8.230 nan 0.000 0.412 437 M N 4.483 124.098 119.600 0.025 0.000 2.217 437 M HA 0.385 4.865 4.480 0.000 0.000 0.354 437 M C -1.219 175.116 176.300 0.057 0.000 1.225 437 M CA -0.109 55.209 55.300 0.030 0.000 1.137 437 M CB 0.710 33.322 32.600 0.019 0.000 1.576 437 M HN 0.505 nan 8.290 nan 0.000 0.461 438 L N 5.875 127.141 121.223 0.072 0.000 2.324 438 L HA 0.339 4.679 4.340 0.000 0.000 0.274 438 L C 0.334 177.246 176.870 0.070 0.000 1.012 438 L CA -0.303 54.600 54.840 0.105 0.000 0.859 438 L CB 0.940 43.092 42.059 0.156 0.000 1.224 438 L HN 0.893 nan 8.230 nan 0.000 0.429 439 N N 1.562 120.291 118.700 0.050 0.000 2.187 439 N HA 0.047 4.787 4.740 0.000 0.000 0.190 439 N C 1.224 176.730 175.510 -0.006 0.000 1.052 439 N CA 1.040 54.102 53.050 0.020 0.000 0.863 439 N CB 0.349 38.845 38.487 0.014 0.000 1.041 439 N HN 0.714 nan 8.380 nan 0.000 0.447 440 G N -0.120 108.663 108.800 -0.029 0.000 2.443 440 G HA2 0.127 4.087 3.960 0.000 0.000 0.188 440 G HA3 0.127 4.087 3.960 0.000 0.000 0.188 440 G C 0.489 175.272 174.900 -0.195 0.000 1.654 440 G CA -0.059 44.981 45.100 -0.099 0.000 0.685 440 G HN 0.141 nan 8.290 nan 0.000 0.694 441 E N 0.007 120.124 120.200 -0.139 0.000 2.601 441 E HA 0.196 4.546 4.350 0.000 0.000 0.219 441 E C -0.317 176.332 176.600 0.081 0.000 0.964 441 E CA -0.229 56.094 56.400 -0.129 0.000 1.050 441 E CB 1.388 31.006 29.700 -0.137 0.000 1.068 441 E HN 0.163 nan 8.360 nan 0.000 0.496 442 E N 2.039 122.269 120.200 0.051 0.000 2.266 442 E HA 0.213 4.563 4.350 0.000 0.000 0.277 442 E C -0.640 176.015 176.600 0.092 0.000 1.018 442 E CA -0.515 55.925 56.400 0.066 0.000 0.840 442 E CB 1.910 31.630 29.700 0.033 0.000 1.082 442 E HN -0.036 nan 8.360 nan 0.000 0.395 443 V N 1.094 121.061 119.914 0.089 0.000 2.495 443 V HA 0.617 4.737 4.120 0.000 0.000 0.298 443 V C -0.239 175.887 176.094 0.055 0.000 1.031 443 V CA -0.701 61.650 62.300 0.084 0.000 0.871 443 V CB 1.891 33.765 31.823 0.084 0.000 0.988 443 V HN 0.440 nan 8.190 nan 0.000 0.432 444 E N 2.319 122.547 120.200 0.046 0.000 2.277 444 E HA 0.487 4.837 4.350 0.000 0.000 0.266 444 E C -0.947 175.670 176.600 0.027 0.000 0.901 444 E CA -0.736 55.682 56.400 0.031 0.000 0.782 444 E CB 2.419 32.134 29.700 0.024 0.000 1.228 444 E HN 0.771 nan 8.360 nan 0.000 0.424 445 E N 1.492 121.705 120.200 0.021 0.000 2.152 445 E HA 0.278 4.628 4.350 0.000 0.000 0.285 445 E C -0.468 176.137 176.600 0.008 0.000 1.043 445 E CA 0.075 56.485 56.400 0.017 0.000 0.839 445 E CB 1.168 30.876 29.700 0.013 0.000 1.069 445 E HN 0.377 nan 8.360 nan 0.000 0.399 446 T N 2.337 116.892 114.554 0.001 0.000 2.678 446 T HA 0.528 4.878 4.350 0.000 0.000 0.260 446 T C -0.557 174.130 174.700 -0.022 0.000 0.932 446 T CA -0.767 61.326 62.100 -0.012 0.000 1.043 446 T CB 1.215 70.070 68.868 -0.021 0.000 1.413 446 T HN 0.314 nan 8.240 nan 0.000 0.568 447 E N 1.353 121.531 120.200 -0.037 0.000 2.531 447 E HA 0.275 4.625 4.350 0.000 0.000 0.323 447 E C -1.316 175.247 176.600 -0.061 0.000 0.908 447 E CA -0.332 56.042 56.400 -0.044 0.000 0.792 447 E CB 1.131 30.823 29.700 -0.012 0.000 1.360 447 E HN 0.555 nan 8.360 nan 0.000 0.394 448 L N 0.557 121.703 121.223 -0.128 0.000 2.275 448 L HA 0.637 4.977 4.340 0.000 0.000 0.288 448 L C -0.163 176.697 176.870 -0.017 0.000 1.046 448 L CA -0.945 53.823 54.840 -0.120 0.000 0.805 448 L CB 0.691 42.589 42.059 -0.269 0.000 1.193 448 L HN 0.446 nan 8.230 nan 0.000 0.426 449 M N 3.718 123.340 119.600 0.036 0.000 2.249 449 M HA 0.312 4.792 4.480 0.000 0.000 0.340 449 M C 1.242 177.641 176.300 0.165 0.000 1.166 449 M CA 1.566 56.916 55.300 0.083 0.000 1.115 449 M CB 0.740 33.374 32.600 0.056 0.000 1.606 449 M HN 1.074 nan 8.290 nan 0.000 0.448 450 G N 1.218 110.122 108.800 0.174 0.000 2.493 450 G HA2 -0.193 3.767 3.960 0.000 0.000 0.206 450 G HA3 -0.193 3.767 3.960 0.000 0.000 0.206 450 G C -0.127 174.897 174.900 0.205 0.000 1.109 450 G CA -0.727 44.484 45.100 0.185 0.000 0.689 450 G HN 0.509 nan 8.290 nan 0.000 0.516 451 F N 1.679 121.627 119.950 -0.003 0.000 2.399 451 F HA 0.603 5.130 4.527 0.000 0.000 0.313 451 F C 1.053 176.854 175.800 0.002 0.000 1.202 451 F CA -0.519 57.477 58.000 -0.007 0.000 1.192 451 F CB 1.270 40.263 39.000 -0.011 0.000 1.256 451 F HN 0.475 nan 8.300 nan 0.000 0.558 452 V N -1.136 118.892 119.914 0.190 0.000 2.680 452 V HA 0.526 4.646 4.120 0.000 0.000 0.309 452 V C -0.618 175.556 176.094 0.133 0.000 1.052 452 V CA -0.889 61.480 62.300 0.116 0.000 0.908 452 V CB 1.656 33.513 31.823 0.057 0.000 1.001 452 V HN 0.755 nan 8.190 nan 0.000 0.431 453 D N 0.012 120.476 120.400 0.106 0.000 2.424 453 D HA 0.129 4.769 4.640 0.000 0.000 0.220 453 D C 0.626 176.979 176.300 0.089 0.000 1.150 453 D CA -0.041 54.023 54.000 0.106 0.000 0.831 453 D CB 0.335 41.185 40.800 0.084 0.000 0.981 453 D HN 0.543 nan 8.370 nan 0.000 0.500 454 D N 0.284 120.731 120.400 0.078 0.000 2.213 454 D HA -0.037 4.603 4.640 0.000 0.000 0.205 454 D C 0.916 177.264 176.300 0.080 0.000 0.961 454 D CA 0.935 54.974 54.000 0.065 0.000 0.853 454 D CB 0.430 41.259 40.800 0.047 0.000 0.967 454 D HN 0.528 nan 8.370 nan 0.000 0.496 455 Q N 0.023 119.881 119.800 0.096 0.000 2.605 455 Q HA 0.348 4.688 4.340 0.000 0.000 0.296 455 Q C -0.643 175.455 176.000 0.162 0.000 1.056 455 Q CA -0.876 55.000 55.803 0.121 0.000 0.778 455 Q CB 1.476 30.276 28.738 0.103 0.000 1.497 455 Q HN -0.165 nan 8.270 nan 0.000 0.443 456 Q N 0.873 120.795 119.800 0.202 0.000 2.297 456 Q HA 0.153 4.493 4.340 0.000 0.000 0.267 456 Q C -0.964 175.221 176.000 0.308 0.000 1.006 456 Q CA 0.292 56.233 55.803 0.230 0.000 0.896 456 Q CB 0.797 29.657 28.738 0.203 0.000 1.186 456 Q HN 0.520 nan 8.270 nan 0.000 0.392 457 T N 5.337 120.025 114.554 0.223 0.000 2.832 457 T HA 0.163 4.513 4.350 0.000 0.000 0.296 457 T C 0.087 174.909 174.700 0.203 0.000 0.968 457 T CA -0.302 61.873 62.100 0.125 0.000 1.107 457 T CB 0.281 69.079 68.868 -0.116 0.000 0.916 457 T HN 0.488 nan 8.240 nan 0.000 0.517 458 F N 2.119 121.996 119.950 -0.122 0.000 2.698 458 F HA 0.449 4.976 4.527 0.000 0.000 0.295 458 F C 0.326 176.115 175.800 -0.018 0.000 1.124 458 F CA -0.576 57.444 58.000 0.033 0.000 1.426 458 F CB -0.039 39.009 39.000 0.079 0.000 1.120 458 F HN 0.544 nan 8.300 nan 0.000 0.583 459 F N -0.424 119.208 119.950 -0.529 0.000 2.843 459 F HA 0.430 4.957 4.527 0.000 0.000 0.323 459 F C -1.696 173.518 175.800 -0.976 0.000 1.142 459 F CA -1.760 55.646 58.000 -0.990 0.000 0.925 459 F CB 0.555 39.409 39.000 -0.244 0.000 1.277 459 F HN -0.063 nan 8.300 nan 0.000 0.446 460 C N 2.157 119.974 119.300 -2.472 0.000 3.302 460 C HA 1.055 5.515 4.460 0.000 0.000 0.347 460 C C -0.529 173.705 174.990 -1.260 0.000 1.218 460 C CA -0.072 58.169 59.018 -1.297 0.000 1.234 460 C CB 1.142 28.572 27.740 -0.517 0.000 1.551 460 C HN 2.250 nan 8.230 nan 0.000 0.501 461 G N 1.639 110.175 108.800 -0.442 0.000 2.328 461 G HA2 0.380 4.341 3.960 0.000 0.000 0.295 461 G HA3 0.380 4.341 3.960 0.000 0.000 0.295 461 G C -1.859 173.065 174.900 0.041 0.000 1.413 461 G CA -0.835 44.175 45.100 -0.149 0.000 0.817 461 G HN 0.994 nan 8.290 nan 0.000 0.546 462 N N -0.102 118.616 118.700 0.030 0.000 2.440 462 N HA 0.243 4.984 4.740 0.000 0.000 0.265 462 N C 0.182 175.735 175.510 0.072 0.000 1.239 462 N CA 0.207 53.284 53.050 0.045 0.000 0.909 462 N CB 1.791 40.285 38.487 0.011 0.000 1.066 462 N HN 0.308 nan 8.380 nan 0.000 0.474 463 V N 1.571 121.524 119.914 0.065 0.000 3.211 463 V HA 0.387 4.507 4.120 0.000 0.000 0.319 463 V C 1.361 177.464 176.094 0.014 0.000 1.096 463 V CA -0.408 61.923 62.300 0.051 0.000 1.029 463 V CB 1.533 33.390 31.823 0.055 0.000 1.137 463 V HN 0.800 nan 8.190 nan 0.000 0.453 464 A N 1.115 123.919 122.820 -0.027 0.000 2.766 464 A HA -0.232 4.088 4.320 0.000 0.000 0.199 464 A C 1.024 178.509 177.584 -0.166 0.000 1.073 464 A CA 1.899 53.848 52.037 -0.147 0.000 1.016 464 A CB -1.327 17.523 19.000 -0.250 0.000 0.765 464 A HN 0.976 nan 8.150 nan 0.000 0.562 465 H N 0.570 119.646 119.070 0.009 0.000 4.623 465 H HA 0.317 4.873 4.556 0.000 0.000 0.175 465 H C -0.107 175.236 175.328 0.026 0.000 1.307 465 H CA 0.734 56.794 56.048 0.020 0.000 1.403 465 H CB -1.354 28.423 29.762 0.025 0.000 1.652 465 H HN 0.528 nan 8.280 nan 0.000 0.855 466 Q N 0.154 119.999 119.800 0.075 0.000 2.453 466 Q HA -0.266 4.075 4.340 0.000 0.000 0.330 466 Q C -0.565 175.482 176.000 0.078 0.000 1.417 466 Q CA 0.540 56.384 55.803 0.069 0.000 0.902 466 Q CB -1.095 27.685 28.738 0.069 0.000 1.154 466 Q HN 0.745 nan 8.270 nan 0.000 0.395 467 Q N -0.493 119.352 119.800 0.077 0.000 2.544 467 Q HA 0.748 5.088 4.340 0.000 0.000 0.291 467 Q C -1.191 174.855 176.000 0.076 0.000 1.068 467 Q CA -1.126 54.724 55.803 0.078 0.000 0.785 467 Q CB 1.508 30.294 28.738 0.081 0.000 1.481 467 Q HN 0.085 nan 8.270 nan 0.000 0.430 468 L N 0.816 122.091 121.223 0.087 0.000 2.303 468 L HA 0.663 5.003 4.340 0.000 0.000 0.266 468 L C -0.928 175.954 176.870 0.020 0.000 1.011 468 L CA -0.562 54.342 54.840 0.107 0.000 0.818 468 L CB 1.895 44.100 42.059 0.244 0.000 1.326 468 L HN 0.622 nan 8.230 nan 0.000 0.435 469 I N 0.528 121.081 120.570 -0.028 0.000 2.686 469 I HA 0.440 4.610 4.170 0.000 0.000 0.295 469 I C -1.414 174.487 176.117 -0.359 0.000 1.114 469 I CA -0.304 60.908 61.300 -0.146 0.000 1.038 469 I CB 1.962 39.972 38.000 0.017 0.000 1.238 469 I HN 0.613 nan 8.210 nan 0.000 0.420 470 Q N 7.390 126.894 119.800 -0.494 0.000 2.274 470 Q HA 0.538 4.879 4.340 0.000 0.000 0.268 470 Q C -1.936 173.902 176.000 -0.270 0.000 1.015 470 Q CA -0.652 54.824 55.803 -0.546 0.000 0.775 470 Q CB 2.138 30.299 28.738 -0.962 0.000 1.256 470 Q HN 0.617 nan 8.270 nan 0.000 0.442 471 I N 2.718 123.193 120.570 -0.157 0.000 2.362 471 I HA 0.354 4.524 4.170 0.000 0.000 0.289 471 I C 0.125 176.167 176.117 -0.125 0.000 0.994 471 I CA -0.409 60.835 61.300 -0.094 0.000 1.158 471 I CB 1.995 39.997 38.000 0.002 0.000 1.315 471 I HN 0.503 nan 8.210 nan 0.000 0.451 472 T N 1.918 116.353 114.554 -0.198 0.000 2.910 472 T HA 0.212 4.562 4.350 0.000 0.000 0.287 472 T C 1.100 175.458 174.700 -0.571 0.000 1.050 472 T CA -0.114 61.824 62.100 -0.270 0.000 1.011 472 T CB 1.717 70.525 68.868 -0.099 0.000 1.195 472 T HN 0.652 nan 8.240 nan 0.000 0.540 473 S N 0.583 115.890 115.700 -0.656 0.000 2.515 473 S HA 0.125 4.595 4.470 0.000 0.000 0.231 473 S C 1.902 176.370 174.600 -0.220 0.000 0.987 473 S CA 0.816 58.690 58.200 -0.543 0.000 0.936 473 S CB -0.491 62.588 63.200 -0.201 0.000 0.766 473 S HN 0.810 nan 8.310 nan 0.000 0.528 474 A N 0.752 123.478 122.820 -0.156 0.000 2.147 474 A HA 0.580 4.900 4.320 0.000 0.000 0.211 474 A C 1.045 178.566 177.584 -0.105 0.000 1.160 474 A CA 0.512 52.488 52.037 -0.101 0.000 0.781 474 A CB -0.105 18.857 19.000 -0.063 0.000 0.842 474 A HN 1.238 nan 8.150 nan 0.000 0.475 475 S N -3.102 112.538 115.700 -0.100 0.000 2.692 475 S HA 0.342 4.812 4.470 0.000 0.000 0.266 475 S C -1.447 173.149 174.600 -0.007 0.000 1.012 475 S CA -0.303 57.878 58.200 -0.031 0.000 0.903 475 S CB 0.274 63.443 63.200 -0.052 0.000 1.164 475 S HN 0.578 nan 8.310 nan 0.000 0.472 476 V N 1.434 121.401 119.914 0.088 0.000 2.417 476 V HA 0.672 4.792 4.120 0.000 0.000 0.291 476 V C -0.225 175.869 176.094 -0.000 0.000 1.024 476 V CA -0.520 61.800 62.300 0.034 0.000 0.861 476 V CB 1.459 33.325 31.823 0.073 0.000 0.985 476 V HN 0.800 nan 8.190 nan 0.000 0.436 477 R N 3.795 124.240 120.500 -0.091 0.000 2.534 477 R HA 0.638 4.978 4.340 0.000 0.000 0.301 477 R C -1.494 174.719 176.300 -0.144 0.000 0.961 477 R CA -0.888 55.140 56.100 -0.121 0.000 0.871 477 R CB 2.321 32.506 30.300 -0.193 0.000 1.170 477 R HN 0.485 nan 8.270 nan 0.000 0.446 478 L N 3.570 124.747 121.223 -0.077 0.000 2.296 478 L HA 0.492 4.832 4.340 0.000 0.000 0.286 478 L C -1.035 175.816 176.870 -0.031 0.000 1.023 478 L CA -0.542 54.268 54.840 -0.049 0.000 0.812 478 L CB 1.922 43.978 42.059 -0.006 0.000 1.223 478 L HN 0.336 nan 8.230 nan 0.000 0.421 479 V N 2.953 122.860 119.914 -0.011 0.000 2.864 479 V HA 0.658 4.778 4.120 0.000 0.000 0.314 479 V C -0.182 175.953 176.094 0.069 0.000 1.073 479 V CA -0.627 61.700 62.300 0.045 0.000 0.956 479 V CB 2.269 34.163 31.823 0.118 0.000 1.023 479 V HN 0.879 nan 8.190 nan 0.000 0.435 480 S N 2.461 118.202 115.700 0.068 0.000 2.585 480 S HA 0.382 4.852 4.470 0.000 0.000 0.277 480 S C 0.357 174.999 174.600 0.071 0.000 1.241 480 S CA -0.659 57.580 58.200 0.065 0.000 1.041 480 S CB 1.884 65.114 63.200 0.051 0.000 0.987 480 S HN 0.618 nan 8.310 nan 0.000 0.512 481 Q N 0.805 120.643 119.800 0.065 0.000 2.062 481 Q HA 0.084 4.424 4.340 0.000 0.000 0.196 481 Q C 0.365 176.393 176.000 0.047 0.000 0.967 481 Q CA 1.047 56.885 55.803 0.058 0.000 0.832 481 Q CB -0.335 28.435 28.738 0.053 0.000 0.899 481 Q HN 0.737 nan 8.270 nan 0.000 0.442 482 E N 1.227 121.453 120.200 0.044 0.000 2.447 482 E HA -0.008 4.342 4.350 0.000 0.000 0.259 482 E C -2.156 174.465 176.600 0.036 0.000 1.196 482 E CA -1.463 54.959 56.400 0.036 0.000 0.995 482 E CB -0.707 29.013 29.700 0.034 0.000 0.974 482 E HN -0.039 nan 8.360 nan 0.000 0.465 483 P HA -0.223 nan 4.420 nan 0.000 0.035 483 P C -0.695 176.627 177.300 0.037 0.000 0.507 483 P CA 0.848 63.966 63.100 0.029 0.000 1.047 483 P CB -0.436 31.279 31.700 0.025 0.000 1.842 484 K N 1.216 121.641 120.400 0.041 0.000 2.434 484 K HA 0.135 4.455 4.320 0.000 0.000 0.266 484 K C 0.635 177.270 176.600 0.059 0.000 1.096 484 K CA 1.114 57.435 56.287 0.057 0.000 1.182 484 K CB -0.177 32.354 32.500 0.052 0.000 0.813 484 K HN 0.385 nan 8.250 nan 0.000 0.490 485 A N 3.343 126.202 122.820 0.065 0.000 2.594 485 A HA 0.333 4.653 4.320 0.000 0.000 0.296 485 A C -1.252 176.362 177.584 0.050 0.000 1.061 485 A CA -0.948 51.121 52.037 0.054 0.000 0.689 485 A CB 1.027 20.050 19.000 0.037 0.000 1.280 485 A HN 0.485 nan 8.150 nan 0.000 0.406 486 L N 2.811 124.058 121.223 0.040 0.000 2.534 486 L HA 0.372 4.712 4.340 0.000 0.000 0.271 486 L C 0.339 177.218 176.870 0.016 0.000 1.178 486 L CA 0.862 55.714 54.840 0.021 0.000 0.907 486 L CB 0.658 42.724 42.059 0.011 0.000 1.164 486 L HN 0.515 nan 8.230 nan 0.000 0.482 487 V N 3.022 122.944 119.914 0.013 0.000 3.048 487 V HA 0.283 4.403 4.120 0.000 0.000 0.241 487 V C 0.702 176.803 176.094 0.012 0.000 1.129 487 V CA 0.869 63.177 62.300 0.015 0.000 1.128 487 V CB 0.571 32.407 31.823 0.021 0.000 0.849 487 V HN 0.832 nan 8.190 nan 0.000 0.475 488 S N -0.442 115.265 115.700 0.011 0.000 2.536 488 S HA 0.583 5.054 4.470 0.000 0.000 0.271 488 S C -1.362 173.250 174.600 0.020 0.000 1.134 488 S CA -0.518 57.694 58.200 0.020 0.000 0.897 488 S CB 2.060 65.280 63.200 0.032 0.000 1.094 488 S HN 0.437 nan 8.310 nan 0.000 0.473 489 E N 2.455 122.673 120.200 0.030 0.000 2.314 489 E HA 0.492 4.842 4.350 0.000 0.000 0.272 489 E C -2.014 174.637 176.600 0.086 0.000 0.884 489 E CA -0.717 55.704 56.400 0.035 0.000 0.753 489 E CB 1.388 31.081 29.700 -0.013 0.000 1.213 489 E HN 0.637 nan 8.360 nan 0.000 0.432 490 W N 4.150 125.396 121.300 -0.090 0.000 2.785 490 W HA 0.513 5.173 4.660 0.000 0.000 0.333 490 W C -1.297 175.142 176.519 -0.134 0.000 1.062 490 W CA -0.358 56.924 57.345 -0.105 0.000 1.233 490 W CB 1.244 30.643 29.460 -0.102 0.000 1.413 490 W HN 0.363 nan 8.180 nan 0.000 0.489 491 K N 2.855 122.602 120.400 -1.088 0.000 2.482 491 K HA 0.183 4.503 4.320 0.000 0.000 0.257 491 K C -0.928 174.674 176.600 -1.663 0.000 0.969 491 K CA -1.192 54.468 56.287 -1.045 0.000 0.842 491 K CB 2.100 34.289 32.500 -0.520 0.000 1.359 491 K HN 0.302 nan 8.250 nan 0.000 0.441 492 E N 2.496 122.041 120.200 -1.091 0.000 2.324 492 E HA 0.050 4.400 4.350 0.000 0.000 0.271 492 E C -1.948 174.347 176.600 -0.507 0.000 1.028 492 E CA -1.624 54.291 56.400 -0.809 0.000 0.890 492 E CB 0.956 30.442 29.700 -0.357 0.000 1.004 492 E HN 0.240 nan 8.360 nan 0.000 0.431 493 P HA -0.222 nan 4.420 nan 0.000 0.216 493 P C 0.571 177.776 177.300 -0.160 0.000 1.167 493 P CA 1.667 64.632 63.100 -0.226 0.000 0.933 493 P CB 0.186 31.822 31.700 -0.107 0.000 0.793 494 Q N -1.739 117.996 119.800 -0.109 0.000 2.431 494 Q HA 0.288 4.628 4.340 0.000 0.000 0.210 494 Q C 0.313 176.259 176.000 -0.090 0.000 0.958 494 Q CA 0.392 56.148 55.803 -0.079 0.000 0.957 494 Q CB -0.199 28.514 28.738 -0.042 0.000 1.007 494 Q HN 0.182 nan 8.270 nan 0.000 0.511 495 A N 1.020 123.758 122.820 -0.136 0.000 2.876 495 A HA -0.210 4.110 4.320 0.000 0.000 0.287 495 A C -0.482 177.045 177.584 -0.095 0.000 1.455 495 A CA 0.756 52.714 52.037 -0.131 0.000 0.744 495 A CB -1.695 17.244 19.000 -0.100 0.000 1.041 495 A HN 0.281 nan 8.150 nan 0.000 0.500 496 K N 0.558 120.903 120.400 -0.092 0.000 2.138 496 K HA 0.449 4.770 4.320 0.000 0.000 0.263 496 K C 0.015 176.588 176.600 -0.045 0.000 0.965 496 K CA -0.989 55.272 56.287 -0.043 0.000 0.868 496 K CB 0.715 33.214 32.500 -0.002 0.000 1.083 496 K HN 0.500 nan 8.250 nan 0.000 0.443 497 N N 2.133 120.821 118.700 -0.020 0.000 2.518 497 N HA 0.107 4.848 4.740 0.000 0.000 0.266 497 N C 0.011 175.520 175.510 -0.003 0.000 1.196 497 N CA 0.027 53.062 53.050 -0.024 0.000 0.947 497 N CB 0.565 39.053 38.487 0.002 0.000 1.098 497 N HN 0.393 nan 8.380 nan 0.000 0.450 498 I N 1.230 121.765 120.570 -0.057 0.000 2.556 498 I HA -0.089 4.081 4.170 0.000 0.000 0.284 498 I C 1.539 177.650 176.117 -0.010 0.000 1.114 498 I CA 0.086 61.363 61.300 -0.039 0.000 1.418 498 I CB 0.544 38.459 38.000 -0.141 0.000 1.394 498 I HN 0.590 nan 8.210 nan 0.000 0.552 499 S N 4.784 120.564 115.700 0.133 0.000 2.475 499 S HA 0.208 4.678 4.470 0.000 0.000 0.224 499 S C 0.401 175.238 174.600 0.396 0.000 1.042 499 S CA -0.185 58.177 58.200 0.271 0.000 0.935 499 S CB 0.366 63.688 63.200 0.204 0.000 0.801 499 S HN 0.398 nan 8.310 nan 0.000 0.509 500 V N 1.043 121.134 119.914 0.295 0.000 2.808 500 V HA 0.845 4.965 4.120 0.000 0.000 0.308 500 V C -0.614 175.614 176.094 0.224 0.000 1.099 500 V CA -0.564 61.919 62.300 0.305 0.000 0.920 500 V CB 1.469 33.429 31.823 0.228 0.000 1.014 500 V HN 0.583 nan 8.190 nan 0.000 0.425 501 A N 2.773 125.739 122.820 0.243 0.000 2.454 501 A HA 1.049 5.369 4.320 0.000 0.000 0.302 501 A C -0.399 177.216 177.584 0.051 0.000 1.079 501 A CA -0.175 51.937 52.037 0.124 0.000 0.731 501 A CB 2.194 21.268 19.000 0.124 0.000 1.299 501 A HN 1.494 nan 8.150 nan 0.000 0.413 502 S N -0.770 114.889 115.700 -0.068 0.000 2.579 502 S HA 0.815 5.285 4.470 0.000 0.000 0.272 502 S C -0.859 173.548 174.600 -0.322 0.000 1.141 502 S CA -0.506 57.592 58.200 -0.170 0.000 0.843 502 S CB 1.186 64.345 63.200 -0.069 0.000 1.122 502 S HN 2.194 nan 8.310 nan 0.000 0.468 503 C N 1.617 120.637 119.300 -0.466 0.000 3.307 503 C HA 0.722 5.182 4.460 0.000 0.000 0.333 503 C C -1.484 173.330 174.990 -0.293 0.000 1.291 503 C CA -0.348 58.399 59.018 -0.452 0.000 1.273 503 C CB 0.877 28.148 27.740 -0.781 0.000 1.580 503 C HN 1.083 nan 8.230 nan 0.000 0.481 504 N N 0.760 119.374 118.700 -0.144 0.000 3.100 504 N HA 0.374 5.114 4.740 0.000 0.000 0.344 504 N C 0.684 176.186 175.510 -0.013 0.000 1.413 504 N CA 0.166 53.185 53.050 -0.052 0.000 0.752 504 N CB 0.987 39.453 38.487 -0.035 0.000 1.519 504 N HN 0.798 nan 8.380 nan 0.000 0.620 505 S N -1.240 114.464 115.700 0.007 0.000 2.527 505 S HA -0.044 4.427 4.470 0.000 0.000 0.222 505 S C 1.325 175.909 174.600 -0.027 0.000 0.985 505 S CA 1.017 59.223 58.200 0.011 0.000 0.921 505 S CB -0.272 62.932 63.200 0.006 0.000 0.772 505 S HN 0.598 nan 8.310 nan 0.000 0.529 506 S N -0.608 115.069 115.700 -0.038 0.000 2.589 506 S HA 0.343 4.813 4.470 0.000 0.000 0.235 506 S C 0.165 174.737 174.600 -0.046 0.000 1.051 506 S CA -0.645 57.520 58.200 -0.059 0.000 0.978 506 S CB 0.082 63.242 63.200 -0.066 0.000 0.929 506 S HN 0.489 nan 8.310 nan 0.000 0.523 507 Q N 0.555 120.347 119.800 -0.012 0.000 2.413 507 Q HA 0.789 5.129 4.340 0.000 0.000 0.276 507 Q C -1.720 174.283 176.000 0.004 0.000 1.099 507 Q CA -0.949 54.888 55.803 0.057 0.000 0.814 507 Q CB 2.834 31.672 28.738 0.167 0.000 1.379 507 Q HN 0.177 nan 8.270 nan 0.000 0.436 508 V N 1.221 121.160 119.914 0.042 0.000 2.760 508 V HA 0.591 4.711 4.120 0.000 0.000 0.309 508 V C -1.073 175.058 176.094 0.062 0.000 1.077 508 V CA -0.750 61.526 62.300 -0.040 0.000 0.910 508 V CB 2.204 33.952 31.823 -0.125 0.000 1.008 508 V HN 0.533 nan 8.190 nan 0.000 0.424 509 V N 4.654 124.578 119.914 0.016 0.000 2.567 509 V HA 0.608 4.729 4.120 0.000 0.000 0.298 509 V C -0.508 175.603 176.094 0.029 0.000 1.047 509 V CA -0.589 61.766 62.300 0.091 0.000 0.880 509 V CB 2.040 33.928 31.823 0.109 0.000 1.009 509 V HN 0.796 nan 8.190 nan 0.000 0.429 510 V N 1.965 121.897 119.914 0.030 0.000 2.864 510 V HA 1.057 5.177 4.120 0.000 0.000 0.314 510 V C 0.050 176.215 176.094 0.119 0.000 1.073 510 V CA -0.784 61.543 62.300 0.044 0.000 0.956 510 V CB 1.907 33.721 31.823 -0.016 0.000 1.023 510 V HN 1.079 nan 8.190 nan 0.000 0.435 511 A N 2.742 125.637 122.820 0.125 0.000 2.324 511 A HA 0.864 5.184 4.320 0.000 0.000 0.330 511 A C -0.548 177.136 177.584 0.168 0.000 1.165 511 A CA -0.652 51.462 52.037 0.128 0.000 0.813 511 A CB 1.729 20.795 19.000 0.111 0.000 1.197 511 A HN 1.574 nan 8.150 nan 0.000 0.484 512 V N 2.891 122.909 119.914 0.174 0.000 2.383 512 V HA 0.564 4.684 4.120 0.000 0.000 0.264 512 V C 1.038 177.189 176.094 0.096 0.000 1.001 512 V CA 0.351 62.752 62.300 0.169 0.000 0.828 512 V CB -0.447 31.546 31.823 0.284 0.000 1.069 512 V HN 2.046 nan 8.190 nan 0.000 0.451 513 G N 4.410 113.247 108.800 0.061 0.000 3.274 513 G HA2 -0.323 3.637 3.960 0.000 0.000 0.313 513 G HA3 -0.323 3.637 3.960 0.000 0.000 0.313 513 G C 1.034 175.932 174.900 -0.002 0.000 1.295 513 G CA 1.013 46.114 45.100 0.001 0.000 1.004 513 G HN 0.512 nan 8.290 nan 0.000 0.614 514 R N 1.093 121.583 120.500 -0.017 0.000 2.221 514 R HA 0.556 4.896 4.340 0.000 0.000 0.195 514 R C 1.706 177.962 176.300 -0.072 0.000 0.956 514 R CA 0.630 56.707 56.100 -0.037 0.000 1.064 514 R CB 0.081 30.349 30.300 -0.054 0.000 1.049 514 R HN 0.817 nan 8.270 nan 0.000 0.534 515 A N 1.850 124.634 122.820 -0.059 0.000 2.561 515 A HA 0.150 4.470 4.320 0.000 0.000 0.234 515 A C -0.233 177.250 177.584 -0.169 0.000 1.055 515 A CA 0.581 52.537 52.037 -0.136 0.000 0.756 515 A CB 0.168 19.153 19.000 -0.025 0.000 0.986 515 A HN 0.221 nan 8.150 nan 0.000 0.505 516 L N 2.244 123.230 121.223 -0.396 0.000 2.441 516 L HA 0.402 4.742 4.340 0.000 0.000 0.270 516 L C -1.561 175.062 176.870 -0.413 0.000 0.973 516 L CA -0.373 54.222 54.840 -0.408 0.000 0.842 516 L CB 1.513 43.111 42.059 -0.769 0.000 1.239 516 L HN 0.799 nan 8.230 nan 0.000 0.406 517 Y N 2.494 122.796 120.300 0.004 0.000 2.409 517 Y HA 0.411 4.961 4.550 0.000 0.000 0.339 517 Y C -0.512 175.498 175.900 0.183 0.000 1.033 517 Y CA -0.601 57.560 58.100 0.102 0.000 1.094 517 Y CB 1.789 40.221 38.460 -0.047 0.000 1.210 517 Y HN 0.333 nan 8.280 nan 0.000 0.456 518 Y N 4.566 125.023 120.300 0.261 0.000 2.328 518 Y HA 0.701 5.251 4.550 0.000 0.000 0.333 518 Y C -1.770 174.113 175.900 -0.029 0.000 0.958 518 Y CA -2.081 56.090 58.100 0.118 0.000 1.167 518 Y CB 0.475 38.986 38.460 0.086 0.000 1.151 518 Y HN 0.549 nan 8.280 nan 0.000 0.470 519 L N 5.314 126.424 121.223 -0.189 0.000 2.341 519 L HA 0.639 4.979 4.340 0.000 0.000 0.267 519 L C -0.623 176.028 176.870 -0.364 0.000 1.009 519 L CA -1.099 53.518 54.840 -0.372 0.000 0.819 519 L CB 2.397 44.229 42.059 -0.377 0.000 1.323 519 L HN 0.504 nan 8.230 nan 0.000 0.425 520 Q N 1.194 120.801 119.800 -0.322 0.000 2.348 520 Q HA 0.591 4.931 4.340 0.000 0.000 0.271 520 Q C -1.220 174.646 176.000 -0.223 0.000 1.067 520 Q CA -0.800 54.844 55.803 -0.265 0.000 0.839 520 Q CB 3.210 31.779 28.738 -0.281 0.000 1.354 520 Q HN 0.468 nan 8.270 nan 0.000 0.447 521 I N 2.963 123.387 120.570 -0.244 0.000 2.291 521 I HA 0.191 4.361 4.170 0.000 0.000 0.290 521 I C -0.227 175.759 176.117 -0.219 0.000 1.050 521 I CA -0.135 61.075 61.300 -0.150 0.000 1.245 521 I CB 0.107 38.076 38.000 -0.052 0.000 1.405 521 I HN 0.364 nan 8.210 nan 0.000 0.478 522 H N 6.082 125.175 119.070 0.038 0.000 2.710 522 H HA 0.398 4.955 4.556 0.000 0.000 0.361 522 H C -2.370 172.874 175.328 -0.140 0.000 1.175 522 H CA -2.358 53.653 56.048 -0.062 0.000 1.206 522 H CB 1.621 31.335 29.762 -0.081 0.000 1.750 522 H HN 0.178 nan 8.280 nan 0.000 0.553 523 P HA -0.062 nan 4.420 nan 0.000 0.255 523 P C -0.089 177.189 177.300 -0.037 0.000 1.173 523 P CA 0.915 63.914 63.100 -0.168 0.000 0.780 523 P CB 0.184 31.749 31.700 -0.224 0.000 0.758 524 Q N -0.658 119.143 119.800 0.002 0.000 2.264 524 Q HA -0.277 4.063 4.340 0.000 0.000 0.207 524 Q C 0.134 176.148 176.000 0.023 0.000 0.702 524 Q CA 1.816 57.627 55.803 0.014 0.000 1.411 524 Q CB -1.616 27.125 28.738 0.004 0.000 1.717 524 Q HN 0.609 nan 8.270 nan 0.000 0.683 525 E N -0.212 120.012 120.200 0.040 0.000 2.222 525 E HA 0.457 4.807 4.350 0.000 0.000 0.267 525 E C -1.272 175.372 176.600 0.074 0.000 0.884 525 E CA -0.860 55.576 56.400 0.059 0.000 0.764 525 E CB 0.889 30.625 29.700 0.061 0.000 1.169 525 E HN 0.029 nan 8.360 nan 0.000 0.413 526 L N 4.617 125.878 121.223 0.064 0.000 2.426 526 L HA 0.349 4.689 4.340 0.000 0.000 0.255 526 L C -0.222 176.677 176.870 0.049 0.000 1.080 526 L CA -0.148 54.714 54.840 0.037 0.000 0.960 526 L CB 0.284 42.375 42.059 0.053 0.000 1.326 526 L HN 0.435 nan 8.230 nan 0.000 0.441 527 R N 1.981 122.518 120.500 0.062 0.000 2.296 527 R HA 0.157 4.497 4.340 0.000 0.000 0.323 527 R C 0.137 176.413 176.300 -0.040 0.000 1.067 527 R CA 0.002 56.135 56.100 0.056 0.000 0.946 527 R CB 0.361 30.745 30.300 0.140 0.000 0.991 527 R HN 0.570 nan 8.270 nan 0.000 0.448 528 Q N 4.766 124.570 119.800 0.007 0.000 2.314 528 Q HA 0.172 4.512 4.340 0.000 0.000 0.258 528 Q C 0.253 176.236 176.000 -0.029 0.000 0.954 528 Q CA -0.050 55.747 55.803 -0.011 0.000 0.890 528 Q CB 0.732 29.586 28.738 0.194 0.000 1.210 528 Q HN 0.865 nan 8.270 nan 0.000 0.410 529 I N -0.790 119.711 120.570 -0.116 0.000 4.263 529 I HA 0.461 4.631 4.170 0.000 0.000 0.335 529 I C -0.930 175.178 176.117 -0.015 0.000 1.389 529 I CA -0.491 60.746 61.300 -0.103 0.000 1.156 529 I CB 0.903 38.763 38.000 -0.232 0.000 1.510 529 I HN 0.316 nan 8.210 nan 0.000 0.566 530 S N 0.498 116.263 115.700 0.109 0.000 2.597 530 S HA 0.584 5.054 4.470 0.000 0.000 0.274 530 S C -1.520 173.281 174.600 0.336 0.000 1.132 530 S CA -0.650 57.653 58.200 0.171 0.000 0.835 530 S CB 1.383 64.716 63.200 0.221 0.000 1.092 530 S HN 0.715 nan 8.310 nan 0.000 0.457 531 H N -1.592 117.648 119.070 0.283 0.000 3.079 531 H HA 0.875 5.431 4.556 0.000 0.000 0.356 531 H C -1.175 174.117 175.328 -0.061 0.000 1.221 531 H CA -0.663 55.377 56.048 -0.013 0.000 1.185 531 H CB 1.103 30.787 29.762 -0.131 0.000 1.882 531 H HN 0.510 nan 8.280 nan 0.000 0.543 532 T N 0.883 115.351 114.554 -0.145 0.000 2.786 532 T HA 0.377 4.727 4.350 0.000 0.000 0.316 532 T C -1.329 173.239 174.700 -0.219 0.000 1.503 532 T CA -0.846 61.163 62.100 -0.152 0.000 1.019 532 T CB 2.310 71.020 68.868 -0.263 0.000 1.415 532 T HN 0.706 nan 8.240 nan 0.000 0.496 533 E N 1.810 121.926 120.200 -0.139 0.000 2.182 533 E HA 0.499 4.849 4.350 0.000 0.000 0.258 533 E C -0.339 176.183 176.600 -0.130 0.000 0.879 533 E CA -0.619 55.703 56.400 -0.129 0.000 0.754 533 E CB 0.576 30.227 29.700 -0.082 0.000 1.162 533 E HN 0.369 nan 8.360 nan 0.000 0.419 534 M N 2.166 121.682 119.600 -0.141 0.000 2.197 534 M HA 0.197 4.677 4.480 0.000 0.000 0.305 534 M C 1.213 177.419 176.300 -0.157 0.000 1.162 534 M CA 0.253 55.474 55.300 -0.131 0.000 1.099 534 M CB 0.449 32.988 32.600 -0.102 0.000 1.430 534 M HN 0.638 nan 8.290 nan 0.000 0.481 535 E N -0.254 119.802 120.200 -0.240 0.000 2.150 535 E HA -0.129 4.221 4.350 0.000 0.000 0.193 535 E C -0.010 176.226 176.600 -0.606 0.000 0.985 535 E CA 1.047 57.168 56.400 -0.466 0.000 0.814 535 E CB 0.330 29.628 29.700 -0.670 0.000 0.752 535 E HN 0.426 nan 8.360 nan 0.000 0.466 536 H N -1.057 118.017 119.070 0.006 0.000 2.960 536 H HA 0.298 4.854 4.556 0.000 0.000 0.303 536 H C -0.405 174.940 175.328 0.028 0.000 1.412 536 H CA -0.763 55.299 56.048 0.023 0.000 1.227 536 H CB 0.412 30.224 29.762 0.083 0.000 1.912 536 H HN -0.066 nan 8.280 nan 0.000 0.583 537 E N 1.029 121.334 120.200 0.175 0.000 2.373 537 E HA 0.190 4.540 4.350 0.000 0.000 0.267 537 E C -0.349 176.435 176.600 0.308 0.000 1.032 537 E CA -0.329 56.131 56.400 0.100 0.000 0.889 537 E CB 1.257 30.810 29.700 -0.245 0.000 0.984 537 E HN 0.115 nan 8.360 nan 0.000 0.425 538 V N 2.714 122.769 119.914 0.234 0.000 2.508 538 V HA 0.077 4.197 4.120 0.000 0.000 0.281 538 V C 0.910 177.232 176.094 0.380 0.000 1.041 538 V CA 0.363 62.807 62.300 0.241 0.000 1.016 538 V CB 0.980 32.885 31.823 0.137 0.000 0.984 538 V HN 0.859 nan 8.190 nan 0.000 0.478 539 A N 4.072 127.075 122.820 0.304 0.000 2.095 539 A HA 0.340 4.660 4.320 0.000 0.000 0.212 539 A C 0.878 178.532 177.584 0.117 0.000 1.162 539 A CA 0.911 53.054 52.037 0.177 0.000 0.753 539 A CB -0.053 18.874 19.000 -0.123 0.000 0.840 539 A HN 1.103 nan 8.150 nan 0.000 0.468 540 C N -3.303 116.067 119.300 0.116 0.000 3.253 540 C HA 0.735 5.195 4.460 0.000 0.000 0.342 540 C C -1.204 173.839 174.990 0.089 0.000 1.306 540 C CA -1.362 57.717 59.018 0.102 0.000 1.207 540 C CB 0.279 28.064 27.740 0.075 0.000 1.479 540 C HN 0.268 nan 8.230 nan 0.000 0.469 541 L N 0.812 122.086 121.223 0.085 0.000 2.424 541 L HA 0.829 5.169 4.340 0.000 0.000 0.258 541 L C -1.447 175.452 176.870 0.048 0.000 0.995 541 L CA -0.052 54.825 54.840 0.062 0.000 0.821 541 L CB 2.247 44.342 42.059 0.060 0.000 1.383 541 L HN 0.971 nan 8.230 nan 0.000 0.410 542 D N 1.211 121.628 120.400 0.029 0.000 2.937 542 D HA 0.473 5.113 4.640 0.000 0.000 0.215 542 D C -0.702 175.590 176.300 -0.013 0.000 1.274 542 D CA -0.403 53.605 54.000 0.013 0.000 0.869 542 D CB 1.716 42.534 40.800 0.029 0.000 1.675 542 D HN 0.482 nan 8.370 nan 0.000 0.538 543 I N 0.304 120.854 120.570 -0.034 0.000 3.171 543 I HA 0.364 4.534 4.170 0.000 0.000 0.329 543 I C -0.499 175.586 176.117 -0.052 0.000 1.522 543 I CA -0.559 60.705 61.300 -0.059 0.000 0.948 543 I CB 0.950 38.899 38.000 -0.085 0.000 1.527 543 I HN 0.078 nan 8.210 nan 0.000 0.547 544 T N 4.138 118.674 114.554 -0.031 0.000 2.853 544 T HA 0.213 4.563 4.350 0.000 0.000 0.298 544 T C -2.390 172.288 174.700 -0.036 0.000 0.978 544 T CA -0.361 61.727 62.100 -0.020 0.000 1.152 544 T CB 0.340 69.207 68.868 -0.002 0.000 0.914 544 T HN 0.211 nan 8.240 nan 0.000 0.539 545 P HA 0.315 nan 4.420 nan 0.000 0.276 545 P C -0.868 176.403 177.300 -0.048 0.000 1.264 545 P CA -0.499 62.574 63.100 -0.046 0.000 0.769 545 P CB 0.452 32.134 31.700 -0.029 0.000 0.840 546 L N 2.950 124.115 121.223 -0.096 0.000 2.334 546 L HA 0.712 5.052 4.340 0.000 0.000 0.270 546 L C 1.399 178.183 176.870 -0.144 0.000 1.018 546 L CA 0.486 55.247 54.840 -0.132 0.000 0.811 546 L CB 0.420 42.306 42.059 -0.288 0.000 1.271 546 L HN 0.693 nan 8.230 nan 0.000 0.443 547 G N 1.200 109.973 108.800 -0.045 0.000 2.531 547 G HA2 -0.252 3.708 3.960 0.000 0.000 0.274 547 G HA3 -0.252 3.708 3.960 0.000 0.000 0.274 547 G C 0.119 175.034 174.900 0.024 0.000 1.159 547 G CA 0.244 45.360 45.100 0.027 0.000 0.969 547 G HN 0.597 nan 8.290 nan 0.000 0.554 548 D N 1.357 121.762 120.400 0.008 0.000 2.587 548 D HA 0.348 4.988 4.640 0.000 0.000 0.233 548 D C 0.716 177.012 176.300 -0.006 0.000 1.213 548 D CA 0.679 54.685 54.000 0.010 0.000 0.827 548 D CB 0.559 41.368 40.800 0.015 0.000 1.006 548 D HN 0.412 nan 8.370 nan 0.000 0.490 549 S N 0.508 116.196 115.700 -0.020 0.000 2.531 549 S HA 0.071 4.541 4.470 0.000 0.000 0.279 549 S C 0.741 175.333 174.600 -0.014 0.000 1.305 549 S CA -0.441 57.742 58.200 -0.027 0.000 1.058 549 S CB 0.164 63.337 63.200 -0.046 0.000 0.899 549 S HN 0.134 nan 8.310 nan 0.000 0.493 550 N N 3.778 122.472 118.700 -0.012 0.000 3.105 550 N HA 0.154 4.894 4.740 0.000 0.000 0.309 550 N C 1.170 176.673 175.510 -0.012 0.000 1.291 550 N CA 0.146 53.191 53.050 -0.007 0.000 1.153 550 N CB -0.251 38.234 38.487 -0.005 0.000 1.447 550 N HN 0.953 nan 8.380 nan 0.000 0.555 551 G N 0.681 109.474 108.800 -0.012 0.000 2.205 551 G HA2 -0.306 3.654 3.960 0.000 0.000 0.269 551 G HA3 -0.306 3.654 3.960 0.000 0.000 0.269 551 G C 0.103 174.990 174.900 -0.020 0.000 0.977 551 G CA 0.087 45.179 45.100 -0.013 0.000 0.652 551 G HN 0.440 nan 8.290 nan 0.000 0.539 552 L N 2.055 123.265 121.223 -0.021 0.000 2.435 552 L HA 0.661 5.001 4.340 0.000 0.000 0.253 552 L C 0.801 177.648 176.870 -0.038 0.000 1.087 552 L CA 0.033 54.861 54.840 -0.019 0.000 0.950 552 L CB 1.096 43.152 42.059 -0.005 0.000 1.304 552 L HN 0.261 nan 8.230 nan 0.000 0.453 553 S N 4.047 119.713 115.700 -0.057 0.000 2.549 553 S HA 0.365 4.835 4.470 0.000 0.000 0.279 553 S C -1.699 172.830 174.600 -0.117 0.000 1.321 553 S CA -0.816 57.333 58.200 -0.085 0.000 1.054 553 S CB 0.865 64.010 63.200 -0.092 0.000 0.899 553 S HN 0.501 nan 8.310 nan 0.000 0.497 554 P HA 0.303 nan 4.420 nan 0.000 0.267 554 P C -0.698 176.507 177.300 -0.158 0.000 1.289 554 P CA -0.041 62.976 63.100 -0.137 0.000 0.866 554 P CB 0.150 31.791 31.700 -0.099 0.000 1.309 555 L N -0.273 120.866 121.223 -0.140 0.000 2.334 555 L HA 0.526 4.866 4.340 0.000 0.000 0.270 555 L C -0.036 176.761 176.870 -0.122 0.000 1.018 555 L CA -0.824 53.944 54.840 -0.120 0.000 0.811 555 L CB 1.544 43.547 42.059 -0.093 0.000 1.271 555 L HN -0.112 nan 8.230 nan 0.000 0.443 556 C N 1.849 121.099 119.300 -0.084 0.000 2.522 556 C HA 0.866 5.326 4.460 0.000 0.000 0.344 556 C C -0.122 174.863 174.990 -0.008 0.000 1.104 556 C CA -0.684 58.306 59.018 -0.047 0.000 1.317 556 C CB -0.027 27.704 27.740 -0.015 0.000 1.896 556 C HN 0.952 nan 8.230 nan 0.000 0.443 557 A N 6.233 129.050 122.820 -0.005 0.000 2.328 557 A HA 0.789 5.109 4.320 0.000 0.000 0.284 557 A C -0.619 176.979 177.584 0.022 0.000 1.160 557 A CA -0.358 51.683 52.037 0.006 0.000 0.818 557 A CB 0.458 19.465 19.000 0.013 0.000 1.087 557 A HN 1.234 nan 8.150 nan 0.000 0.504 558 I N 1.580 122.163 120.570 0.021 0.000 2.722 558 I HA 0.687 4.857 4.170 0.000 0.000 0.295 558 I C 0.022 176.157 176.117 0.030 0.000 1.161 558 I CA -0.530 60.789 61.300 0.032 0.000 1.032 558 I CB 2.198 40.215 38.000 0.029 0.000 1.244 558 I HN 0.723 nan 8.210 nan 0.000 0.421 559 G N 7.201 116.030 108.800 0.048 0.000 2.416 559 G HA2 0.676 4.636 3.960 0.000 0.000 0.329 559 G HA3 0.676 4.636 3.960 0.000 0.000 0.329 559 G C -1.247 173.699 174.900 0.076 0.000 1.173 559 G CA -0.583 44.543 45.100 0.043 0.000 0.929 559 G HN 0.534 nan 8.290 nan 0.000 0.475 560 L N 0.543 121.816 121.223 0.084 0.000 2.271 560 L HA 0.470 4.810 4.340 0.000 0.000 0.265 560 L C 0.859 177.832 176.870 0.171 0.000 1.013 560 L CA -1.240 53.704 54.840 0.173 0.000 0.820 560 L CB 2.157 44.342 42.059 0.210 0.000 1.352 560 L HN 0.610 nan 8.230 nan 0.000 0.443 561 W N 0.562 121.883 121.300 0.036 0.000 2.474 561 W HA -0.109 4.551 4.660 0.000 0.000 0.319 561 W C 2.012 178.465 176.519 -0.110 0.000 1.165 561 W CA 1.700 59.036 57.345 -0.015 0.000 1.356 561 W CB -0.043 29.422 29.460 0.007 0.000 1.172 561 W HN 0.572 nan 8.180 nan 0.000 0.478 562 T N 1.180 115.737 114.554 0.004 0.000 2.612 562 T HA -0.238 4.112 4.350 0.000 0.000 0.259 562 T C 1.070 175.638 174.700 -0.219 0.000 1.065 562 T CA 2.186 64.130 62.100 -0.261 0.000 1.167 562 T CB -0.888 67.542 68.868 -0.730 0.000 0.863 562 T HN 0.147 nan 8.240 nan 0.000 0.407 563 D N 1.679 121.919 120.400 -0.266 0.000 2.351 563 D HA -0.075 4.565 4.640 0.000 0.000 0.216 563 D C 0.768 177.050 176.300 -0.031 0.000 0.968 563 D CA 0.166 54.130 54.000 -0.060 0.000 0.899 563 D CB -1.000 39.841 40.800 0.068 0.000 0.907 563 D HN 0.533 nan 8.370 nan 0.000 0.514 564 I N 0.612 121.165 120.570 -0.029 0.000 6.679 564 I HA -0.273 3.897 4.170 0.000 0.000 0.126 564 I C -0.256 175.838 176.117 -0.038 0.000 1.811 564 I CA 0.563 61.844 61.300 -0.032 0.000 2.117 564 I CB -1.994 35.983 38.000 -0.038 0.000 3.492 564 I HN 0.303 nan 8.210 nan 0.000 0.193 565 S N 0.719 116.411 115.700 -0.013 0.000 2.651 565 S HA 0.871 5.341 4.470 0.000 0.000 0.291 565 S C -0.042 174.533 174.600 -0.042 0.000 1.141 565 S CA -0.118 58.059 58.200 -0.038 0.000 1.027 565 S CB 2.653 65.844 63.200 -0.015 0.000 1.043 565 S HN 0.612 nan 8.310 nan 0.000 0.530 566 A N 2.412 125.177 122.820 -0.091 0.000 2.311 566 A HA 0.758 5.078 4.320 0.000 0.000 0.306 566 A C -0.073 177.441 177.584 -0.117 0.000 1.189 566 A CA -1.113 50.868 52.037 -0.094 0.000 0.791 566 A CB 0.695 19.609 19.000 -0.143 0.000 1.172 566 A HN 0.966 nan 8.150 nan 0.000 0.481 567 R N 2.246 122.708 120.500 -0.064 0.000 2.795 567 R HA 0.785 5.125 4.340 0.000 0.000 0.275 567 R C -1.298 174.989 176.300 -0.021 0.000 0.981 567 R CA -0.841 55.228 56.100 -0.051 0.000 0.917 567 R CB 1.261 31.533 30.300 -0.047 0.000 1.202 567 R HN 0.372 nan 8.270 nan 0.000 0.469 568 I N 3.249 123.818 120.570 -0.001 0.000 2.460 568 I HA 0.457 4.627 4.170 0.000 0.000 0.298 568 I C -0.110 176.012 176.117 0.008 0.000 0.989 568 I CA -0.940 60.360 61.300 0.000 0.000 1.173 568 I CB 1.340 39.338 38.000 -0.003 0.000 1.338 568 I HN 0.571 nan 8.210 nan 0.000 0.456 569 L N 3.727 124.953 121.223 0.004 0.000 2.371 569 L HA 0.530 4.870 4.340 0.000 0.000 0.262 569 L C -0.333 176.509 176.870 -0.047 0.000 1.006 569 L CA -1.186 53.661 54.840 0.012 0.000 0.818 569 L CB 1.974 44.090 42.059 0.095 0.000 1.354 569 L HN 0.337 nan 8.230 nan 0.000 0.415 570 K N 0.678 121.037 120.400 -0.069 0.000 2.298 570 K HA 0.315 4.635 4.320 0.000 0.000 0.280 570 K C 0.554 177.007 176.600 -0.245 0.000 1.032 570 K CA -0.014 56.197 56.287 -0.127 0.000 0.958 570 K CB 1.001 33.441 32.500 -0.099 0.000 0.978 570 K HN 0.564 nan 8.250 nan 0.000 0.472 571 L N 5.310 126.337 121.223 -0.327 0.000 2.044 571 L HA -0.045 4.295 4.340 0.000 0.000 0.205 571 L C -0.887 175.584 176.870 -0.664 0.000 1.075 571 L CA 1.007 55.486 54.840 -0.602 0.000 0.747 571 L CB -0.659 41.023 42.059 -0.629 0.000 0.903 571 L HN 0.656 nan 8.230 nan 0.000 0.435 572 P HA -0.140 nan 4.420 nan 0.000 0.219 572 P C 1.198 178.348 177.300 -0.249 0.000 1.146 572 P CA 1.606 64.604 63.100 -0.171 0.000 0.808 572 P CB 0.102 31.761 31.700 -0.068 0.000 0.779 573 S N -3.742 111.784 115.700 -0.290 0.000 2.632 573 S HA 0.191 4.662 4.470 0.000 0.000 0.237 573 S C 0.705 175.260 174.600 -0.075 0.000 1.037 573 S CA -0.405 57.691 58.200 -0.174 0.000 1.009 573 S CB -0.960 62.192 63.200 -0.080 0.000 0.974 573 S HN 0.064 nan 8.310 nan 0.000 0.544 574 F N 0.982 120.885 119.950 -0.078 0.000 3.057 574 F HA -0.168 4.359 4.527 0.000 0.000 0.287 574 F C 0.411 176.172 175.800 -0.065 0.000 0.834 574 F CA 0.426 58.378 58.000 -0.080 0.000 1.147 574 F CB -1.675 37.280 39.000 -0.074 0.000 1.245 574 F HN 0.305 nan 8.300 nan 0.000 0.509 575 E N 1.597 121.829 120.200 0.053 0.000 2.316 575 E HA 0.326 4.676 4.350 0.000 0.000 0.275 575 E C -0.246 176.365 176.600 0.018 0.000 1.029 575 E CA -0.569 55.846 56.400 0.026 0.000 0.871 575 E CB 0.736 30.432 29.700 -0.006 0.000 1.022 575 E HN 0.216 nan 8.360 nan 0.000 0.418 576 L N 6.246 127.476 121.223 0.012 0.000 2.678 576 L HA 0.048 4.388 4.340 0.000 0.000 0.276 576 L C 0.154 177.024 176.870 0.001 0.000 1.142 576 L CA 0.844 55.684 54.840 0.001 0.000 0.961 576 L CB -0.190 41.858 42.059 -0.017 0.000 1.291 576 L HN 0.872 nan 8.230 nan 0.000 0.476 577 L N 3.877 125.107 121.223 0.013 0.000 2.249 577 L HA 0.129 4.469 4.340 0.000 0.000 0.207 577 L C 0.047 176.974 176.870 0.094 0.000 1.090 577 L CA 0.199 55.057 54.840 0.031 0.000 0.802 577 L CB -0.070 41.999 42.059 0.016 0.000 0.947 577 L HN 0.770 nan 8.230 nan 0.000 0.453 578 H N -1.221 117.819 119.070 -0.051 0.000 3.094 578 H HA 0.367 4.924 4.556 0.000 0.000 0.335 578 H C -1.237 174.042 175.328 -0.082 0.000 1.254 578 H CA -1.014 54.995 56.048 -0.065 0.000 1.240 578 H CB 1.354 31.068 29.762 -0.080 0.000 1.936 578 H HN -0.191 nan 8.280 nan 0.000 0.536 579 K N 2.300 122.291 120.400 -0.681 0.000 2.435 579 K HA 0.494 4.814 4.320 0.000 0.000 0.251 579 K C -1.329 174.998 176.600 -0.455 0.000 0.954 579 K CA -0.720 55.328 56.287 -0.399 0.000 0.820 579 K CB 1.605 33.955 32.500 -0.250 0.000 1.292 579 K HN 0.558 nan 8.250 nan 0.000 0.436 580 E N 3.866 123.921 120.200 -0.241 0.000 2.317 580 E HA 0.188 4.538 4.350 0.000 0.000 0.270 580 E C -1.030 175.490 176.600 -0.133 0.000 0.899 580 E CA -0.628 55.666 56.400 -0.176 0.000 0.814 580 E CB 1.628 31.183 29.700 -0.242 0.000 1.296 580 E HN 0.566 nan 8.360 nan 0.000 0.404 581 M N 4.751 124.292 119.600 -0.097 0.000 2.557 581 M HA 0.199 4.679 4.480 0.000 0.000 0.328 581 M C 1.290 177.518 176.300 -0.121 0.000 1.423 581 M CA 0.061 55.312 55.300 -0.083 0.000 1.418 581 M CB -0.703 31.867 32.600 -0.050 0.000 1.381 581 M HN 0.474 nan 8.290 nan 0.000 0.467 582 L N 1.481 122.585 121.223 -0.199 0.000 1.921 582 L HA -0.022 4.318 4.340 0.000 0.000 0.219 582 L C 1.569 178.306 176.870 -0.222 0.000 1.081 582 L CA 1.505 56.086 54.840 -0.432 0.000 0.771 582 L CB -0.631 41.097 42.059 -0.552 0.000 0.888 582 L HN 0.760 nan 8.230 nan 0.000 0.433 583 G N -2.048 106.716 108.800 -0.059 0.000 3.247 583 G HA2 0.579 4.540 3.960 0.000 0.000 0.199 583 G HA3 0.579 4.540 3.960 0.000 0.000 0.199 583 G C -1.195 173.718 174.900 0.022 0.000 1.172 583 G CA 0.080 45.212 45.100 0.054 0.000 0.844 583 G HN 0.373 nan 8.290 nan 0.000 0.619 584 G N -1.568 107.252 108.800 0.033 0.000 2.707 584 G HA2 0.551 4.511 3.960 0.000 0.000 0.299 584 G HA3 0.551 4.511 3.960 0.000 0.000 0.299 584 G C -0.139 174.767 174.900 0.011 0.000 1.442 584 G CA 0.284 45.392 45.100 0.013 0.000 1.009 584 G HN 0.737 nan 8.290 nan 0.000 0.515 585 E N -0.553 119.647 120.200 -0.001 0.000 4.459 585 E HA -0.232 4.118 4.350 0.000 0.000 0.312 585 E C 0.083 176.670 176.600 -0.022 0.000 0.670 585 E CA 1.218 57.616 56.400 -0.003 0.000 1.781 585 E CB -1.072 28.632 29.700 0.007 0.000 1.823 585 E HN 0.503 nan 8.360 nan 0.000 0.453 586 I N 1.970 122.528 120.570 -0.021 0.000 2.325 586 I HA 0.226 4.396 4.170 0.000 0.000 0.291 586 I C 0.347 176.410 176.117 -0.091 0.000 1.019 586 I CA -0.295 60.980 61.300 -0.042 0.000 1.302 586 I CB 0.496 38.492 38.000 -0.006 0.000 1.401 586 I HN -0.009 nan 8.210 nan 0.000 0.485 587 I N 8.935 129.390 120.570 -0.193 0.000 2.634 587 I HA 0.215 4.385 4.170 0.000 0.000 0.284 587 I C -1.980 174.005 176.117 -0.221 0.000 1.124 587 I CA -1.484 59.614 61.300 -0.337 0.000 1.417 587 I CB -0.121 37.447 38.000 -0.720 0.000 1.396 587 I HN 0.423 nan 8.210 nan 0.000 0.571 588 P HA 0.299 nan 4.420 nan 0.000 0.274 588 P C -0.037 177.204 177.300 -0.100 0.000 1.231 588 P CA -0.277 62.783 63.100 -0.067 0.000 0.790 588 P CB 0.821 32.506 31.700 -0.024 0.000 0.951 589 R N -0.418 120.064 120.500 -0.030 0.000 2.561 589 R HA 0.259 4.599 4.340 0.000 0.000 0.213 589 R C 0.295 176.612 176.300 0.029 0.000 0.885 589 R CA 0.218 56.304 56.100 -0.024 0.000 1.002 589 R CB 0.524 30.808 30.300 -0.028 0.000 1.432 589 R HN 0.419 nan 8.270 nan 0.000 0.651 590 S N 0.353 116.082 115.700 0.049 0.000 2.549 590 S HA 0.695 5.165 4.470 0.000 0.000 0.280 590 S C -1.450 173.203 174.600 0.089 0.000 1.109 590 S CA -0.601 57.642 58.200 0.071 0.000 0.905 590 S CB 1.549 64.790 63.200 0.067 0.000 1.081 590 S HN 0.205 nan 8.310 nan 0.000 0.477 591 I N 4.334 124.959 120.570 0.091 0.000 2.787 591 I HA 0.675 4.845 4.170 0.000 0.000 0.294 591 I C -2.248 173.922 176.117 0.089 0.000 1.365 591 I CA -0.983 60.378 61.300 0.102 0.000 1.029 591 I CB 1.707 39.763 38.000 0.093 0.000 1.313 591 I HN 0.887 nan 8.210 nan 0.000 0.431 592 L N 4.265 125.546 121.223 0.096 0.000 2.612 592 L HA 0.604 4.945 4.340 0.000 0.000 0.256 592 L C -1.963 174.951 176.870 0.073 0.000 0.949 592 L CA -0.871 54.012 54.840 0.070 0.000 0.867 592 L CB 2.241 44.335 42.059 0.058 0.000 1.417 592 L HN 0.599 nan 8.230 nan 0.000 0.414 593 M N 2.293 121.919 119.600 0.044 0.000 2.233 593 M HA 0.620 5.100 4.480 0.000 0.000 0.355 593 M C -0.186 176.119 176.300 0.009 0.000 1.191 593 M CA -0.156 55.169 55.300 0.042 0.000 1.101 593 M CB 1.737 34.343 32.600 0.011 0.000 1.592 593 M HN 0.819 nan 8.290 nan 0.000 0.461 594 T N 0.958 115.512 114.554 0.000 0.000 2.821 594 T HA 0.511 4.861 4.350 0.000 0.000 0.306 594 T C -1.318 173.322 174.700 -0.099 0.000 1.313 594 T CA -0.534 61.489 62.100 -0.129 0.000 1.012 594 T CB 1.900 70.556 68.868 -0.353 0.000 1.298 594 T HN 0.635 nan 8.240 nan 0.000 0.502 595 T N 2.918 117.376 114.554 -0.159 0.000 2.786 595 T HA 0.621 4.971 4.350 0.000 0.000 0.283 595 T C -1.166 173.477 174.700 -0.095 0.000 0.992 595 T CA -0.248 61.852 62.100 0.000 0.000 0.954 595 T CB 0.130 69.092 68.868 0.157 0.000 0.934 595 T HN 0.416 nan 8.240 nan 0.000 0.440 596 F N 2.246 122.335 119.950 0.232 0.000 2.445 596 F HA 0.395 4.922 4.527 0.000 0.000 0.348 596 F C 0.711 176.611 175.800 0.166 0.000 1.125 596 F CA -1.028 57.051 58.000 0.132 0.000 0.983 596 F CB 1.399 40.382 39.000 -0.028 0.000 1.198 596 F HN 0.562 nan 8.300 nan 0.000 0.436 597 E N 2.899 123.274 120.200 0.291 0.000 2.240 597 E HA -0.296 4.054 4.350 0.000 0.000 0.194 597 E C 0.693 177.401 176.600 0.179 0.000 1.385 597 E CA 0.794 57.316 56.400 0.205 0.000 0.686 597 E CB -1.216 28.599 29.700 0.192 0.000 1.125 597 E HN 0.934 nan 8.360 nan 0.000 0.359 598 S N -1.912 113.845 115.700 0.096 0.000 3.402 598 S HA -0.299 4.172 4.470 0.000 0.000 0.329 598 S C 0.259 174.746 174.600 -0.188 0.000 1.194 598 S CA 1.181 59.369 58.200 -0.021 0.000 0.951 598 S CB -1.906 61.307 63.200 0.020 0.000 0.975 598 S HN 0.696 nan 8.310 nan 0.000 0.574 599 S N 2.032 117.660 115.700 -0.119 0.000 2.502 599 S HA 0.587 5.057 4.470 0.000 0.000 0.304 599 S C -0.502 173.938 174.600 -0.267 0.000 1.097 599 S CA -0.745 57.307 58.200 -0.246 0.000 1.045 599 S CB 0.721 63.911 63.200 -0.017 0.000 1.019 599 S HN 0.506 nan 8.310 nan 0.000 0.481 600 H N 2.336 121.338 119.070 -0.113 0.000 2.527 600 H HA 0.436 4.992 4.556 0.000 0.000 0.321 600 H C -1.025 174.185 175.328 -0.196 0.000 1.087 600 H CA 0.032 56.040 56.048 -0.066 0.000 1.337 600 H CB 0.445 30.175 29.762 -0.052 0.000 1.440 600 H HN 0.520 nan 8.280 nan 0.000 0.490 601 Y N 0.920 121.301 120.300 0.136 0.000 2.570 601 Y HA 0.306 4.857 4.550 0.000 0.000 0.345 601 Y C -0.167 175.818 175.900 0.142 0.000 1.014 601 Y CA -1.042 57.158 58.100 0.166 0.000 1.063 601 Y CB 2.113 40.688 38.460 0.191 0.000 1.272 601 Y HN 0.359 nan 8.280 nan 0.000 0.477 602 L N 4.157 125.621 121.223 0.402 0.000 2.372 602 L HA 0.582 4.922 4.340 0.000 0.000 0.274 602 L C -1.837 175.293 176.870 0.432 0.000 0.988 602 L CA -0.529 54.493 54.840 0.304 0.000 0.833 602 L CB 0.878 43.051 42.059 0.191 0.000 1.236 602 L HN 0.646 nan 8.230 nan 0.000 0.410 603 L N 5.020 126.439 121.223 0.326 0.000 2.325 603 L HA 0.603 4.943 4.340 0.000 0.000 0.278 603 L C -0.440 176.609 176.870 0.298 0.000 1.023 603 L CA -0.490 54.559 54.840 0.349 0.000 0.811 603 L CB 2.083 44.288 42.059 0.244 0.000 1.249 603 L HN 0.652 nan 8.230 nan 0.000 0.431 604 C N 3.005 122.518 119.300 0.357 0.000 2.516 604 C HA 0.841 5.302 4.460 0.000 0.000 0.338 604 C C -0.118 175.045 174.990 0.289 0.000 1.132 604 C CA -0.415 58.779 59.018 0.293 0.000 1.310 604 C CB 0.438 28.366 27.740 0.313 0.000 1.898 604 C HN 0.909 nan 8.230 nan 0.000 0.452 605 A N 6.520 129.450 122.820 0.183 0.000 2.317 605 A HA 0.822 5.143 4.320 0.000 0.000 0.327 605 A C -0.681 176.964 177.584 0.102 0.000 1.178 605 A CA -0.468 51.648 52.037 0.131 0.000 0.817 605 A CB 0.650 19.696 19.000 0.078 0.000 1.189 605 A HN 0.942 nan 8.150 nan 0.000 0.489 606 L N 1.521 122.797 121.223 0.089 0.000 2.431 606 L HA 0.454 4.794 4.340 0.000 0.000 0.260 606 L C 1.787 178.655 176.870 -0.003 0.000 1.098 606 L CA -0.384 54.486 54.840 0.050 0.000 0.800 606 L CB 0.967 43.077 42.059 0.085 0.000 1.210 606 L HN 0.876 nan 8.230 nan 0.000 0.465 607 G N -0.346 108.433 108.800 -0.035 0.000 2.559 607 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 607 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 607 G C 0.745 175.625 174.900 -0.034 0.000 1.126 607 G CA 0.547 45.619 45.100 -0.046 0.000 0.778 607 G HN 0.838 nan 8.290 nan 0.000 0.543 608 D N -0.731 119.652 120.400 -0.028 0.000 2.342 608 D HA 0.211 4.851 4.640 0.000 0.000 0.221 608 D C 1.506 177.781 176.300 -0.041 0.000 1.101 608 D CA 0.153 54.135 54.000 -0.031 0.000 0.837 608 D CB -0.505 40.280 40.800 -0.025 0.000 0.938 608 D HN 0.359 nan 8.370 nan 0.000 0.508 609 G N -0.478 108.297 108.800 -0.042 0.000 2.136 609 G HA2 -0.080 3.880 3.960 0.000 0.000 0.242 609 G HA3 -0.080 3.880 3.960 0.000 0.000 0.242 609 G C 0.312 175.167 174.900 -0.075 0.000 0.989 609 G CA 0.052 45.120 45.100 -0.054 0.000 0.682 609 G HN 0.840 nan 8.290 nan 0.000 0.522 610 A N -0.542 122.231 122.820 -0.078 0.000 2.312 610 A HA 0.877 5.197 4.320 0.000 0.000 0.326 610 A C -0.404 177.100 177.584 -0.132 0.000 1.172 610 A CA -0.533 51.417 52.037 -0.145 0.000 0.821 610 A CB 1.616 20.513 19.000 -0.172 0.000 1.166 610 A HN 1.418 nan 8.150 nan 0.000 0.493 611 L N 2.144 123.250 121.223 -0.196 0.000 2.356 611 L HA 0.743 5.084 4.340 0.000 0.000 0.277 611 L C -1.486 175.290 176.870 -0.157 0.000 0.996 611 L CA -0.396 54.401 54.840 -0.072 0.000 0.822 611 L CB 0.908 42.990 42.059 0.039 0.000 1.256 611 L HN 0.590 nan 8.230 nan 0.000 0.413 612 F N 5.163 125.202 119.950 0.147 0.000 2.421 612 F HA 0.577 5.104 4.527 0.000 0.000 0.337 612 F C -0.650 175.295 175.800 0.241 0.000 1.105 612 F CA -0.194 57.867 58.000 0.102 0.000 1.049 612 F CB 1.450 40.555 39.000 0.175 0.000 1.139 612 F HN 0.509 nan 8.300 nan 0.000 0.479 613 Y N 1.365 121.707 120.300 0.071 0.000 2.421 613 Y HA 0.771 5.321 4.550 0.000 0.000 0.339 613 Y C -2.099 173.775 175.900 -0.045 0.000 0.996 613 Y CA -1.959 56.245 58.100 0.173 0.000 1.046 613 Y CB 0.906 39.514 38.460 0.246 0.000 1.226 613 Y HN 0.363 nan 8.280 nan 0.000 0.445 614 F N 1.650 121.835 119.950 0.391 0.000 2.579 614 F HA 0.821 5.348 4.527 0.000 0.000 0.324 614 F C 0.733 176.672 175.800 0.232 0.000 1.058 614 F CA -1.372 56.764 58.000 0.227 0.000 0.944 614 F CB 2.025 41.099 39.000 0.124 0.000 1.245 614 F HN 0.868 nan 8.300 nan 0.000 0.477 615 G N 0.832 109.786 108.800 0.258 0.000 2.476 615 G HA2 0.510 4.470 3.960 0.000 0.000 0.269 615 G HA3 0.510 4.470 3.960 0.000 0.000 0.269 615 G C -1.799 173.116 174.900 0.025 0.000 1.195 615 G CA -0.318 44.774 45.100 -0.015 0.000 0.843 615 G HN 0.588 nan 8.290 nan 0.000 0.545 616 L N 0.641 121.842 121.223 -0.037 0.000 2.408 616 L HA 0.585 4.925 4.340 0.000 0.000 0.268 616 L C -0.692 176.179 176.870 0.003 0.000 0.986 616 L CA -0.992 53.846 54.840 -0.003 0.000 0.820 616 L CB 2.325 44.407 42.059 0.038 0.000 1.303 616 L HN 0.521 nan 8.230 nan 0.000 0.411 617 N N 4.359 123.041 118.700 -0.029 0.000 2.485 617 N HA 0.262 5.002 4.740 0.000 0.000 0.243 617 N C 0.900 176.389 175.510 -0.035 0.000 0.987 617 N CA -0.608 52.434 53.050 -0.014 0.000 0.940 617 N CB 0.721 39.187 38.487 -0.036 0.000 1.122 617 N HN 0.662 nan 8.380 nan 0.000 0.509 618 I N 0.006 120.549 120.570 -0.045 0.000 3.334 618 I HA 0.112 4.282 4.170 0.000 0.000 0.282 618 I C 0.277 176.346 176.117 -0.080 0.000 1.313 618 I CA 1.012 62.245 61.300 -0.112 0.000 1.396 618 I CB -0.707 37.139 38.000 -0.257 0.000 1.054 618 I HN 0.477 nan 8.210 nan 0.000 0.495 619 E N 1.209 121.380 120.200 -0.048 0.000 2.340 619 E HA 0.015 4.365 4.350 0.000 0.000 0.198 619 E C 1.983 178.562 176.600 -0.035 0.000 0.961 619 E CA 1.396 57.773 56.400 -0.038 0.000 0.905 619 E CB 0.263 29.949 29.700 -0.023 0.000 0.884 619 E HN 0.673 nan 8.360 nan 0.000 0.491 620 T N -4.605 109.928 114.554 -0.035 0.000 2.959 620 T HA 0.302 4.653 4.350 0.000 0.000 0.254 620 T C 1.514 176.194 174.700 -0.032 0.000 1.003 620 T CA 0.415 62.498 62.100 -0.029 0.000 0.950 620 T CB 0.696 69.549 68.868 -0.025 0.000 1.090 620 T HN 0.168 nan 8.240 nan 0.000 0.503 621 G N 1.740 110.511 108.800 -0.050 0.000 2.147 621 G HA2 -0.179 3.781 3.960 0.000 0.000 0.244 621 G HA3 -0.179 3.781 3.960 0.000 0.000 0.244 621 G C -0.116 174.721 174.900 -0.105 0.000 1.005 621 G CA 0.184 45.251 45.100 -0.055 0.000 0.713 621 G HN 0.679 nan 8.290 nan 0.000 0.515 622 L N 1.065 122.197 121.223 -0.151 0.000 2.281 622 L HA 0.589 4.929 4.340 0.000 0.000 0.285 622 L C 0.503 177.149 176.870 -0.373 0.000 1.074 622 L CA -0.375 54.274 54.840 -0.318 0.000 0.817 622 L CB 0.617 42.577 42.059 -0.166 0.000 1.168 622 L HN 0.156 nan 8.230 nan 0.000 0.434 623 L N 4.963 125.763 121.223 -0.704 0.000 2.325 623 L HA 0.503 4.843 4.340 0.000 0.000 0.279 623 L C 0.247 177.053 176.870 -0.107 0.000 1.054 623 L CA -0.312 54.339 54.840 -0.316 0.000 0.804 623 L CB 1.704 43.536 42.059 -0.379 0.000 1.200 623 L HN 0.707 nan 8.230 nan 0.000 0.436 624 S N -0.261 115.497 115.700 0.097 0.000 2.607 624 S HA 0.418 4.888 4.470 0.000 0.000 0.273 624 S C -0.776 173.896 174.600 0.121 0.000 1.148 624 S CA -0.830 57.433 58.200 0.104 0.000 0.833 624 S CB 2.155 65.370 63.200 0.024 0.000 1.130 624 S HN 0.763 nan 8.310 nan 0.000 0.470 625 D N 0.378 120.813 120.400 0.058 0.000 2.716 625 D HA -0.147 4.493 4.640 0.000 0.000 0.239 625 D C 0.118 176.329 176.300 -0.149 0.000 1.125 625 D CA 0.873 54.861 54.000 -0.019 0.000 0.681 625 D CB -0.694 40.104 40.800 -0.004 0.000 1.070 625 D HN 0.794 nan 8.370 nan 0.000 0.432 626 R N 0.765 121.161 120.500 -0.173 0.000 2.494 626 R HA 0.051 4.391 4.340 0.000 0.000 0.291 626 R C -0.360 175.684 176.300 -0.427 0.000 0.953 626 R CA 0.560 56.359 56.100 -0.501 0.000 1.098 626 R CB 0.490 30.649 30.300 -0.236 0.000 0.911 626 R HN -0.133 nan 8.270 nan 0.000 0.407 627 K N 3.196 123.214 120.400 -0.637 0.000 2.443 627 K HA 0.302 4.622 4.320 0.000 0.000 0.252 627 K C -1.369 174.931 176.600 -0.501 0.000 0.933 627 K CA -0.693 55.203 56.287 -0.651 0.000 0.792 627 K CB 1.879 33.601 32.500 -1.297 0.000 1.185 627 K HN 0.488 nan 8.250 nan 0.000 0.425 628 K N 2.841 123.017 120.400 -0.373 0.000 2.358 628 K HA 0.546 4.866 4.320 0.000 0.000 0.260 628 K C -1.327 175.045 176.600 -0.380 0.000 0.956 628 K CA -0.694 55.284 56.287 -0.515 0.000 0.834 628 K CB 1.360 33.475 32.500 -0.642 0.000 1.102 628 K HN 0.328 nan 8.250 nan 0.000 0.431 629 V N 3.133 122.830 119.914 -0.362 0.000 2.604 629 V HA 0.342 4.462 4.120 0.000 0.000 0.305 629 V C -0.345 175.558 176.094 -0.319 0.000 1.043 629 V CA -0.746 61.341 62.300 -0.355 0.000 0.888 629 V CB 2.066 33.574 31.823 -0.525 0.000 0.995 629 V HN 0.949 nan 8.190 nan 0.000 0.429 630 T N 3.240 117.629 114.554 -0.274 0.000 2.749 630 T HA 0.721 5.071 4.350 0.000 0.000 0.287 630 T C -0.685 173.902 174.700 -0.189 0.000 0.970 630 T CA -0.555 61.421 62.100 -0.207 0.000 0.980 630 T CB 0.904 69.672 68.868 -0.166 0.000 0.924 630 T HN 0.695 nan 8.240 nan 0.000 0.456 631 L N 0.467 121.601 121.223 -0.149 0.000 2.489 631 L HA 0.852 5.192 4.340 0.000 0.000 0.257 631 L C 0.023 176.839 176.870 -0.089 0.000 1.215 631 L CA -0.196 54.571 54.840 -0.121 0.000 0.915 631 L CB 0.738 42.731 42.059 -0.110 0.000 1.146 631 L HN 1.272 nan 8.230 nan 0.000 0.494 632 G N 0.317 109.068 108.800 -0.082 0.000 2.612 632 G HA2 -0.059 3.902 3.960 0.000 0.000 0.686 632 G HA3 -0.059 3.902 3.960 0.000 0.000 0.686 632 G C -0.035 174.828 174.900 -0.061 0.000 1.274 632 G CA -0.207 44.853 45.100 -0.066 0.000 0.849 632 G HN 0.434 nan 8.290 nan 0.000 0.595 633 T N 1.053 115.576 114.554 -0.051 0.000 3.001 633 T HA 0.215 4.565 4.350 0.000 0.000 0.251 633 T C 0.945 175.620 174.700 -0.040 0.000 1.040 633 T CA 0.888 62.962 62.100 -0.044 0.000 0.985 633 T CB 0.017 68.863 68.868 -0.037 0.000 1.011 633 T HN 0.504 nan 8.240 nan 0.000 0.509 634 Q N 1.385 121.159 119.800 -0.044 0.000 2.193 634 Q HA 0.362 4.702 4.340 0.000 0.000 0.246 634 Q C -2.737 173.236 176.000 -0.045 0.000 0.959 634 Q CA -2.719 53.058 55.803 -0.043 0.000 0.904 634 Q CB 0.451 29.159 28.738 -0.050 0.000 1.238 634 Q HN 0.034 nan 8.270 nan 0.000 0.469 635 P HA 0.037 nan 4.420 nan 0.000 0.266 635 P C -0.719 176.555 177.300 -0.043 0.000 1.215 635 P CA 0.490 63.567 63.100 -0.038 0.000 0.763 635 P CB 0.310 31.990 31.700 -0.034 0.000 0.806 636 T N 2.784 117.320 114.554 -0.030 0.000 2.910 636 T HA 0.356 4.706 4.350 0.000 0.000 0.293 636 T C 0.088 174.783 174.700 -0.008 0.000 1.015 636 T CA -0.197 61.887 62.100 -0.027 0.000 1.094 636 T CB 0.589 69.447 68.868 -0.017 0.000 0.968 636 T HN 0.007 nan 8.240 nan 0.000 0.521 637 V N 3.816 123.724 119.914 -0.009 0.000 2.588 637 V HA 0.473 4.593 4.120 0.000 0.000 0.304 637 V C -0.515 175.599 176.094 0.033 0.000 1.042 637 V CA -0.840 61.471 62.300 0.018 0.000 0.877 637 V CB 1.679 33.507 31.823 0.009 0.000 0.996 637 V HN 0.673 nan 8.190 nan 0.000 0.425 638 L N 5.481 126.733 121.223 0.048 0.000 2.325 638 L HA 0.775 5.116 4.340 0.000 0.000 0.278 638 L C -0.039 176.851 176.870 0.033 0.000 1.023 638 L CA -0.613 54.254 54.840 0.045 0.000 0.811 638 L CB 1.506 43.602 42.059 0.061 0.000 1.249 638 L HN 0.431 nan 8.230 nan 0.000 0.431 639 R N 0.693 121.188 120.500 -0.008 0.000 2.626 639 R HA 0.413 4.753 4.340 0.000 0.000 0.274 639 R C -1.140 175.104 176.300 -0.093 0.000 1.031 639 R CA -0.717 55.350 56.100 -0.055 0.000 0.898 639 R CB 2.565 32.779 30.300 -0.143 0.000 1.222 639 R HN 0.562 nan 8.270 nan 0.000 0.455 640 T N 3.064 117.612 114.554 -0.009 0.000 2.913 640 T HA 0.444 4.794 4.350 0.000 0.000 0.297 640 T C -0.087 174.703 174.700 0.151 0.000 1.029 640 T CA 0.395 62.535 62.100 0.066 0.000 1.104 640 T CB 0.389 69.313 68.868 0.093 0.000 0.964 640 T HN 0.247 nan 8.240 nan 0.000 0.532 641 F N 0.818 120.843 119.950 0.125 0.000 2.588 641 F HA 0.584 5.111 4.527 0.000 0.000 0.314 641 F C 0.357 176.214 175.800 0.094 0.000 1.069 641 F CA -1.429 56.636 58.000 0.109 0.000 0.931 641 F CB 2.224 41.303 39.000 0.132 0.000 1.260 641 F HN 0.203 nan 8.300 nan 0.000 0.465 642 R N 1.595 122.224 120.500 0.215 0.000 2.532 642 R HA 0.375 4.715 4.340 0.000 0.000 0.297 642 R C -0.749 175.528 176.300 -0.038 0.000 0.984 642 R CA -0.072 56.082 56.100 0.090 0.000 0.884 642 R CB 2.279 32.628 30.300 0.082 0.000 1.182 642 R HN 0.788 nan 8.270 nan 0.000 0.442 643 S N 3.385 119.062 115.700 -0.038 0.000 2.942 643 S HA 0.338 4.808 4.470 0.000 0.000 0.220 643 S C 0.815 175.373 174.600 -0.070 0.000 0.945 643 S CA -0.093 58.049 58.200 -0.097 0.000 0.851 643 S CB 0.171 63.309 63.200 -0.104 0.000 0.820 643 S HN 0.506 nan 8.310 nan 0.000 0.624 644 L N 0.442 121.637 121.223 -0.047 0.000 2.665 644 L HA 0.425 4.765 4.340 0.000 0.000 0.201 644 L C 2.064 178.926 176.870 -0.013 0.000 1.805 644 L CA 0.453 55.270 54.840 -0.038 0.000 3.015 644 L CB -0.322 41.710 42.059 -0.045 0.000 2.866 644 L HN 0.415 nan 8.230 nan 0.000 0.765 645 S N -1.933 113.764 115.700 -0.005 0.000 2.496 645 S HA 0.049 4.520 4.470 0.000 0.000 0.224 645 S C 0.766 175.386 174.600 0.033 0.000 0.996 645 S CA -0.061 58.147 58.200 0.013 0.000 0.927 645 S CB -0.393 62.814 63.200 0.012 0.000 0.774 645 S HN 0.478 nan 8.310 nan 0.000 0.524 646 T N 2.882 117.455 114.554 0.032 0.000 2.881 646 T HA 0.547 4.897 4.350 0.000 0.000 0.278 646 T C 0.164 174.922 174.700 0.097 0.000 0.982 646 T CA -0.150 61.991 62.100 0.068 0.000 0.989 646 T CB 1.432 70.331 68.868 0.052 0.000 1.058 646 T HN 0.544 nan 8.240 nan 0.000 0.529 647 T N -0.204 114.448 114.554 0.163 0.000 2.908 647 T HA 0.726 5.077 4.350 0.000 0.000 0.290 647 T C -0.756 174.142 174.700 0.331 0.000 1.034 647 T CA -0.991 61.231 62.100 0.202 0.000 1.010 647 T CB 1.188 70.150 68.868 0.157 0.000 1.068 647 T HN 0.535 nan 8.240 nan 0.000 0.481 648 N N -0.207 118.707 118.700 0.357 0.000 2.571 648 N HA 0.686 5.426 4.740 0.000 0.000 0.273 648 N C -1.576 174.172 175.510 0.398 0.000 1.340 648 N CA -0.882 52.435 53.050 0.445 0.000 0.789 648 N CB 2.155 40.854 38.487 0.353 0.000 1.514 648 N HN 0.573 nan 8.380 nan 0.000 0.499 649 V N 1.157 121.284 119.914 0.354 0.000 2.495 649 V HA 0.453 4.573 4.120 0.000 0.000 0.298 649 V C -1.146 175.028 176.094 0.134 0.000 1.031 649 V CA -0.692 61.726 62.300 0.197 0.000 0.871 649 V CB 1.033 32.971 31.823 0.191 0.000 0.988 649 V HN 0.575 nan 8.190 nan 0.000 0.432 650 F N 3.696 123.561 119.950 -0.142 0.000 2.420 650 F HA 0.736 5.263 4.527 0.000 0.000 0.342 650 F C 0.405 176.139 175.800 -0.111 0.000 1.113 650 F CA -0.518 57.390 58.000 -0.154 0.000 1.059 650 F CB 1.294 40.015 39.000 -0.465 0.000 1.128 650 F HN 0.541 nan 8.300 nan 0.000 0.475 651 A N 5.809 128.409 122.820 -0.368 0.000 2.322 651 A HA 0.480 4.801 4.320 0.000 0.000 0.327 651 A C -0.764 176.719 177.584 -0.169 0.000 1.394 651 A CA -0.515 51.419 52.037 -0.170 0.000 0.921 651 A CB -0.522 18.400 19.000 -0.129 0.000 1.153 651 A HN 0.834 nan 8.150 nan 0.000 0.523 652 C N 3.026 122.339 119.300 0.022 0.000 2.629 652 C HA 0.662 5.122 4.460 0.000 0.000 0.410 652 C C 1.103 176.061 174.990 -0.053 0.000 1.339 652 C CA 0.565 59.607 59.018 0.040 0.000 1.810 652 C CB -1.479 26.261 27.740 -0.000 0.000 2.549 652 C HN 1.149 nan 8.230 nan 0.000 0.589 653 S N 1.468 117.132 115.700 -0.059 0.000 2.655 653 S HA 0.184 4.654 4.470 0.000 0.000 0.263 653 S C 0.196 174.760 174.600 -0.059 0.000 1.091 653 S CA -0.076 58.081 58.200 -0.072 0.000 0.865 653 S CB 0.393 63.552 63.200 -0.069 0.000 1.146 653 S HN 0.687 nan 8.310 nan 0.000 0.482 654 D N 0.022 120.388 120.400 -0.056 0.000 2.309 654 D HA -0.125 4.515 4.640 0.000 0.000 0.212 654 D C 0.767 177.043 176.300 -0.040 0.000 0.968 654 D CA 0.581 54.555 54.000 -0.043 0.000 0.882 654 D CB -0.075 40.701 40.800 -0.040 0.000 0.918 654 D HN 0.571 nan 8.370 nan 0.000 0.503 655 R N 0.923 121.392 120.500 -0.052 0.000 2.651 655 R HA 0.282 4.622 4.340 0.000 0.000 0.282 655 R C -2.807 173.444 176.300 -0.081 0.000 1.565 655 R CA -1.744 54.322 56.100 -0.057 0.000 1.661 655 R CB 0.917 31.181 30.300 -0.060 0.000 1.189 655 R HN -0.168 nan 8.270 nan 0.000 0.621 656 P HA -0.076 nan 4.420 nan 0.000 0.259 656 P C -1.104 176.046 177.300 -0.250 0.000 1.155 656 P CA 0.955 63.956 63.100 -0.166 0.000 0.759 656 P CB 0.747 32.422 31.700 -0.041 0.000 0.753 657 T N 2.175 116.479 114.554 -0.415 0.000 2.933 657 T HA 0.396 4.746 4.350 0.000 0.000 0.305 657 T C -1.011 173.438 174.700 -0.419 0.000 1.092 657 T CA -0.559 61.360 62.100 -0.301 0.000 1.008 657 T CB 1.660 70.458 68.868 -0.117 0.000 1.102 657 T HN 0.147 nan 8.240 nan 0.000 0.469 658 V N 4.547 124.326 119.914 -0.224 0.000 2.417 658 V HA 0.655 4.776 4.120 0.000 0.000 0.291 658 V C -0.905 175.135 176.094 -0.089 0.000 1.024 658 V CA -0.835 61.406 62.300 -0.098 0.000 0.861 658 V CB 0.521 32.400 31.823 0.094 0.000 0.985 658 V HN 0.800 nan 8.190 nan 0.000 0.436 659 I N 8.909 129.382 120.570 -0.162 0.000 2.377 659 I HA 0.632 4.802 4.170 0.000 0.000 0.293 659 I C -0.351 175.463 176.117 -0.505 0.000 0.987 659 I CA -0.432 60.544 61.300 -0.539 0.000 1.185 659 I CB 1.330 38.988 38.000 -0.570 0.000 1.341 659 I HN 0.863 nan 8.210 nan 0.000 0.455 660 Y N 3.020 122.743 120.300 -0.961 0.000 2.953 660 Y HA 0.726 5.276 4.550 0.000 0.000 0.321 660 Y C -1.098 174.202 175.900 -0.999 0.000 1.514 660 Y CA -1.271 56.183 58.100 -1.078 0.000 1.091 660 Y CB 0.944 39.137 38.460 -0.445 0.000 1.700 660 Y HN 0.472 nan 8.280 nan 0.000 0.436 661 S N -0.419 115.043 115.700 -0.396 0.000 2.566 661 S HA 0.518 4.988 4.470 0.000 0.000 0.273 661 S C -0.438 174.160 174.600 -0.003 0.000 1.157 661 S CA -0.050 57.978 58.200 -0.288 0.000 0.938 661 S CB 1.374 64.408 63.200 -0.276 0.000 1.087 661 S HN 1.455 nan 8.310 nan 0.000 0.474 662 S N 2.784 118.481 115.700 -0.006 0.000 2.591 662 S HA 0.044 4.514 4.470 0.000 0.000 0.235 662 S C 1.215 175.761 174.600 -0.089 0.000 1.074 662 S CA 0.592 58.794 58.200 0.004 0.000 0.925 662 S CB -0.881 62.356 63.200 0.062 0.000 0.818 662 S HN 0.742 nan 8.310 nan 0.000 0.535 663 N N 1.407 120.055 118.700 -0.088 0.000 2.143 663 N HA 0.064 4.804 4.740 0.000 0.000 0.190 663 N C 0.889 176.249 175.510 -0.251 0.000 1.058 663 N CA 1.491 54.475 53.050 -0.109 0.000 0.860 663 N CB -0.413 38.063 38.487 -0.017 0.000 1.044 663 N HN 0.455 nan 8.380 nan 0.000 0.445 664 H N -2.296 116.790 119.070 0.026 0.000 3.383 664 H HA 0.191 4.747 4.556 0.000 0.000 0.251 664 H C -1.036 174.338 175.328 0.076 0.000 1.073 664 H CA -0.232 55.852 56.048 0.061 0.000 1.094 664 H CB 0.074 29.872 29.762 0.059 0.000 2.124 664 H HN 0.276 nan 8.280 nan 0.000 0.812 665 K N 2.903 123.366 120.400 0.105 0.000 2.575 665 K HA 0.268 4.588 4.320 0.000 0.000 0.236 665 K C 0.268 176.800 176.600 -0.112 0.000 0.976 665 K CA -0.562 55.761 56.287 0.061 0.000 0.985 665 K CB 0.857 33.393 32.500 0.061 0.000 1.198 665 K HN 0.203 nan 8.250 nan 0.000 0.464 666 L N 1.801 122.876 121.223 -0.247 0.000 2.628 666 L HA 0.086 4.426 4.340 0.000 0.000 0.292 666 L C -0.514 175.967 176.870 -0.647 0.000 1.250 666 L CA -0.274 54.177 54.840 -0.649 0.000 0.892 666 L CB -0.016 41.455 42.059 -0.980 0.000 1.138 666 L HN 0.099 nan 8.230 nan 0.000 0.502 667 V N 3.090 122.446 119.914 -0.931 0.000 2.994 667 V HA 0.512 4.632 4.120 0.000 0.000 0.318 667 V C -0.382 175.097 176.094 -1.025 0.000 1.085 667 V CA -0.372 61.472 62.300 -0.759 0.000 0.998 667 V CB 1.752 33.145 31.823 -0.716 0.000 1.063 667 V HN 0.590 nan 8.190 nan 0.000 0.447 668 F N 0.727 120.395 119.950 -0.470 0.000 2.430 668 F HA 0.507 5.034 4.527 0.000 0.000 0.362 668 F C 0.501 176.173 175.800 -0.213 0.000 1.103 668 F CA -0.280 57.516 58.000 -0.341 0.000 1.045 668 F CB 1.548 40.397 39.000 -0.252 0.000 1.276 668 F HN 0.305 nan 8.300 nan 0.000 0.444 669 S N 2.535 118.217 115.700 -0.030 0.000 2.508 669 S HA 0.235 4.705 4.470 0.000 0.000 0.284 669 S C -0.174 174.443 174.600 0.028 0.000 1.192 669 S CA -0.788 57.447 58.200 0.059 0.000 1.070 669 S CB 0.884 64.199 63.200 0.192 0.000 1.004 669 S HN 0.599 nan 8.310 nan 0.000 0.493 670 N N 2.119 120.829 118.700 0.016 0.000 2.529 670 N HA 0.192 4.932 4.740 0.000 0.000 0.278 670 N C -1.023 174.486 175.510 -0.002 0.000 1.146 670 N CA -0.165 52.878 53.050 -0.013 0.000 0.980 670 N CB 0.925 39.404 38.487 -0.013 0.000 1.124 670 N HN 0.261 nan 8.380 nan 0.000 0.458 671 V N 3.769 123.669 119.914 -0.024 0.000 2.383 671 V HA 0.143 4.263 4.120 0.000 0.000 0.275 671 V C 0.141 176.256 176.094 0.035 0.000 1.036 671 V CA -0.905 61.409 62.300 0.024 0.000 0.889 671 V CB 0.783 32.628 31.823 0.036 0.000 0.985 671 V HN 0.602 nan 8.190 nan 0.000 0.459 672 N N 7.133 125.858 118.700 0.043 0.000 2.498 672 N HA 0.424 5.164 4.740 0.000 0.000 0.277 672 N C -0.700 174.833 175.510 0.038 0.000 1.208 672 N CA 0.322 53.391 53.050 0.031 0.000 1.029 672 N CB 0.264 38.765 38.487 0.024 0.000 1.403 672 N HN 0.547 nan 8.380 nan 0.000 0.500 673 L N -0.060 121.185 121.223 0.036 0.000 2.947 673 L HA 0.301 4.642 4.340 0.000 0.000 0.267 673 L C -0.007 176.879 176.870 0.027 0.000 1.004 673 L CA -0.769 54.094 54.840 0.039 0.000 0.937 673 L CB 2.027 44.130 42.059 0.073 0.000 1.496 673 L HN 0.160 nan 8.230 nan 0.000 0.409 674 K N 0.220 120.632 120.400 0.020 0.000 2.488 674 K HA 0.314 4.634 4.320 0.000 0.000 0.255 674 K C -0.502 176.105 176.600 0.012 0.000 1.036 674 K CA -0.540 55.752 56.287 0.009 0.000 0.990 674 K CB 0.533 33.036 32.500 0.004 0.000 1.304 674 K HN 0.524 nan 8.250 nan 0.000 0.505 675 E N 0.458 120.657 120.200 -0.002 0.000 2.966 675 E HA -0.094 4.256 4.350 0.000 0.000 0.254 675 E C -0.994 175.602 176.600 -0.007 0.000 0.923 675 E CA 0.094 56.486 56.400 -0.013 0.000 0.960 675 E CB 0.262 29.947 29.700 -0.025 0.000 0.901 675 E HN 0.097 nan 8.360 nan 0.000 0.525 676 V N 4.603 124.518 119.914 0.002 0.000 2.409 676 V HA 0.082 4.202 4.120 0.000 0.000 0.291 676 V C 0.617 176.657 176.094 -0.091 0.000 1.020 676 V CA -0.690 61.618 62.300 0.013 0.000 0.848 676 V CB 1.554 33.477 31.823 0.167 0.000 0.990 676 V HN 0.666 nan 8.190 nan 0.000 0.430 677 N N 3.098 121.666 118.700 -0.220 0.000 2.387 677 N HA 0.120 4.860 4.740 0.000 0.000 0.176 677 N C -0.431 174.503 175.510 -0.960 0.000 1.022 677 N CA 0.963 53.651 53.050 -0.603 0.000 0.883 677 N CB 0.490 38.566 38.487 -0.686 0.000 1.019 677 N HN 0.648 nan 8.380 nan 0.000 0.435 678 Y N -0.144 120.107 120.300 -0.082 0.000 2.562 678 Y HA 0.512 5.062 4.550 0.000 0.000 0.345 678 Y C -0.179 175.603 175.900 -0.197 0.000 1.045 678 Y CA -1.405 56.603 58.100 -0.154 0.000 1.028 678 Y CB 1.683 40.007 38.460 -0.228 0.000 1.297 678 Y HN -0.144 nan 8.280 nan 0.000 0.463 679 M N 1.573 121.112 119.600 -0.101 0.000 2.682 679 M HA 0.861 5.341 4.480 0.000 0.000 0.272 679 M C -1.726 174.442 176.300 -0.220 0.000 1.232 679 M CA -0.863 54.297 55.300 -0.234 0.000 0.849 679 M CB 2.271 34.556 32.600 -0.526 0.000 1.695 679 M HN 0.870 nan 8.290 nan 0.000 0.481 680 C N -0.856 118.375 119.300 -0.114 0.000 3.181 680 C HA 0.875 5.336 4.460 0.000 0.000 0.362 680 C C -3.098 172.042 174.990 0.249 0.000 1.125 680 C CA -1.095 57.917 59.018 -0.010 0.000 1.265 680 C CB 1.412 29.086 27.740 -0.111 0.000 1.632 680 C HN 0.878 nan 8.230 nan 0.000 0.525 681 P HA 0.450 nan 4.420 nan 0.000 0.270 681 P C -0.878 176.596 177.300 0.289 0.000 1.227 681 P CA -0.090 63.252 63.100 0.404 0.000 0.788 681 P CB 0.385 32.339 31.700 0.423 0.000 0.926 682 L N 1.828 123.144 121.223 0.156 0.000 2.727 682 L HA 0.351 4.691 4.340 0.000 0.000 0.255 682 L C -1.421 175.394 176.870 -0.092 0.000 0.983 682 L CA -0.164 54.785 54.840 0.181 0.000 0.945 682 L CB 0.692 42.826 42.059 0.126 0.000 1.242 682 L HN 0.141 nan 8.230 nan 0.000 0.449 683 N N 2.717 121.068 118.700 -0.581 0.000 2.678 683 N HA 0.316 5.056 4.740 0.000 0.000 0.231 683 N C -0.925 174.391 175.510 -0.324 0.000 1.038 683 N CA 0.244 52.980 53.050 -0.524 0.000 0.932 683 N CB 1.155 39.219 38.487 -0.705 0.000 1.176 683 N HN 0.638 nan 8.380 nan 0.000 0.511 684 S N 2.003 117.677 115.700 -0.043 0.000 2.681 684 S HA 0.303 4.773 4.470 0.000 0.000 0.299 684 S C 0.878 175.482 174.600 0.006 0.000 1.113 684 S CA -0.489 57.748 58.200 0.061 0.000 1.013 684 S CB 1.092 64.420 63.200 0.214 0.000 1.076 684 S HN 0.373 nan 8.310 nan 0.000 0.534 685 D N 2.409 122.809 120.400 0.001 0.000 2.084 685 D HA 0.005 4.645 4.640 0.000 0.000 0.194 685 D C 1.938 178.176 176.300 -0.104 0.000 0.990 685 D CA 1.853 55.828 54.000 -0.041 0.000 0.826 685 D CB -0.839 39.943 40.800 -0.031 0.000 0.971 685 D HN 0.719 nan 8.370 nan 0.000 0.453 686 G N -0.972 107.722 108.800 -0.176 0.000 2.402 686 G HA2 -0.176 3.784 3.960 0.000 0.000 0.216 686 G HA3 -0.176 3.784 3.960 0.000 0.000 0.216 686 G C 0.118 174.683 174.900 -0.557 0.000 1.162 686 G CA 0.405 45.239 45.100 -0.443 0.000 0.777 686 G HN 0.284 nan 8.290 nan 0.000 0.539 687 Y N 1.287 121.603 120.300 0.026 0.000 2.915 687 Y HA 0.408 4.958 4.550 0.000 0.000 0.350 687 Y C -2.401 173.496 175.900 -0.005 0.000 1.061 687 Y CA -2.797 55.336 58.100 0.054 0.000 1.179 687 Y CB 1.281 39.785 38.460 0.073 0.000 1.180 687 Y HN -0.018 nan 8.280 nan 0.000 0.605 688 P HA -0.028 nan 4.420 nan 0.000 0.269 688 P C -0.266 177.021 177.300 -0.021 0.000 1.209 688 P CA 0.076 63.168 63.100 -0.013 0.000 0.776 688 P CB 0.581 32.264 31.700 -0.030 0.000 0.876 689 D N 0.325 120.671 120.400 -0.090 0.000 3.126 689 D HA -0.142 4.499 4.640 0.000 0.000 0.197 689 D C -0.095 176.135 176.300 -0.115 0.000 1.254 689 D CA 1.179 55.109 54.000 -0.118 0.000 0.785 689 D CB -0.716 40.021 40.800 -0.104 0.000 0.861 689 D HN 0.226 nan 8.370 nan 0.000 0.392 690 S N -0.266 115.362 115.700 -0.120 0.000 2.874 690 S HA 0.877 5.347 4.470 0.000 0.000 0.318 690 S C 0.074 174.544 174.600 -0.216 0.000 1.109 690 S CA -0.869 57.243 58.200 -0.146 0.000 0.878 690 S CB 1.790 64.964 63.200 -0.043 0.000 1.307 690 S HN 0.300 nan 8.310 nan 0.000 0.592 691 L N 0.033 121.130 121.223 -0.210 0.000 2.465 691 L HA 0.861 5.201 4.340 0.000 0.000 0.257 691 L C -1.142 175.651 176.870 -0.128 0.000 0.988 691 L CA -1.112 53.633 54.840 -0.158 0.000 0.827 691 L CB 1.930 43.854 42.059 -0.225 0.000 1.397 691 L HN 0.682 nan 8.230 nan 0.000 0.410 692 A N 2.867 125.642 122.820 -0.076 0.000 2.291 692 A HA 0.868 5.188 4.320 0.000 0.000 0.311 692 A C -0.832 176.677 177.584 -0.124 0.000 1.224 692 A CA -0.348 51.620 52.037 -0.114 0.000 0.821 692 A CB 0.711 19.652 19.000 -0.098 0.000 1.172 692 A HN 0.625 nan 8.150 nan 0.000 0.494 693 L N 1.500 122.646 121.223 -0.130 0.000 2.322 693 L HA 0.929 5.269 4.340 0.000 0.000 0.269 693 L C 0.301 177.129 176.870 -0.070 0.000 1.012 693 L CA -0.715 54.048 54.840 -0.128 0.000 0.815 693 L CB 2.123 44.107 42.059 -0.126 0.000 1.295 693 L HN 0.779 nan 8.230 nan 0.000 0.438 694 A N 1.221 124.021 122.820 -0.034 0.000 2.517 694 A HA 0.605 4.925 4.320 0.000 0.000 0.297 694 A C -1.122 176.473 177.584 0.019 0.000 1.050 694 A CA -0.764 51.278 52.037 0.008 0.000 0.694 694 A CB 1.551 20.573 19.000 0.037 0.000 1.277 694 A HN 0.780 nan 8.150 nan 0.000 0.400 695 N N 0.829 119.543 118.700 0.022 0.000 3.040 695 N HA 0.260 5.000 4.740 0.000 0.000 0.339 695 N C -0.404 175.133 175.510 0.045 0.000 1.387 695 N CA -0.641 52.415 53.050 0.010 0.000 0.745 695 N CB 0.318 38.810 38.487 0.008 0.000 1.237 695 N HN 0.445 nan 8.380 nan 0.000 0.565 696 N N -1.035 117.689 118.700 0.039 0.000 2.270 696 N HA 0.180 4.920 4.740 0.000 0.000 0.198 696 N C -0.033 175.517 175.510 0.067 0.000 1.117 696 N CA 0.168 53.256 53.050 0.063 0.000 0.845 696 N CB 0.395 38.912 38.487 0.050 0.000 0.980 696 N HN 0.438 nan 8.380 nan 0.000 0.486 697 S N -1.405 114.328 115.700 0.055 0.000 2.882 697 S HA 0.147 4.618 4.470 0.000 0.000 0.258 697 S C 0.519 175.151 174.600 0.053 0.000 1.081 697 S CA 0.009 58.241 58.200 0.053 0.000 0.886 697 S CB 1.223 64.445 63.200 0.037 0.000 0.855 697 S HN 0.055 nan 8.310 nan 0.000 0.467 698 T N 2.532 117.110 114.554 0.041 0.000 2.907 698 T HA 0.688 5.038 4.350 0.000 0.000 0.292 698 T C -1.539 173.174 174.700 0.021 0.000 1.043 698 T CA -0.486 61.633 62.100 0.031 0.000 1.003 698 T CB 2.282 71.161 68.868 0.018 0.000 1.084 698 T HN 0.118 nan 8.240 nan 0.000 0.483 699 L N 2.015 123.245 121.223 0.012 0.000 2.325 699 L HA 0.729 5.069 4.340 0.000 0.000 0.281 699 L C -0.753 176.095 176.870 -0.036 0.000 1.004 699 L CA 0.177 55.009 54.840 -0.014 0.000 0.823 699 L CB 1.456 43.510 42.059 -0.008 0.000 1.236 699 L HN 0.653 nan 8.230 nan 0.000 0.415 700 T N 6.163 120.682 114.554 -0.059 0.000 2.848 700 T HA 0.605 4.955 4.350 0.000 0.000 0.285 700 T C -0.522 174.097 174.700 -0.135 0.000 0.995 700 T CA -0.367 61.685 62.100 -0.080 0.000 0.970 700 T CB 1.260 70.094 68.868 -0.057 0.000 0.976 700 T HN 0.334 nan 8.240 nan 0.000 0.441 701 I N 2.743 123.196 120.570 -0.195 0.000 2.392 701 I HA 0.728 4.898 4.170 0.000 0.000 0.295 701 I C 0.800 176.757 176.117 -0.266 0.000 0.985 701 I CA -0.327 60.793 61.300 -0.299 0.000 1.221 701 I CB 0.972 38.606 38.000 -0.610 0.000 1.366 701 I HN 0.819 nan 8.210 nan 0.000 0.467 702 G N 3.003 111.633 108.800 -0.284 0.000 2.660 702 G HA2 0.520 4.480 3.960 0.000 0.000 0.290 702 G HA3 0.520 4.480 3.960 0.000 0.000 0.290 702 G C -1.486 173.193 174.900 -0.367 0.000 1.432 702 G CA -0.412 44.478 45.100 -0.350 0.000 0.807 702 G HN 0.511 nan 8.290 nan 0.000 0.485 703 T N -0.001 114.309 114.554 -0.407 0.000 2.856 703 T HA 0.615 4.966 4.350 0.000 0.000 0.283 703 T C -0.272 174.342 174.700 -0.143 0.000 1.008 703 T CA -0.537 61.406 62.100 -0.261 0.000 0.997 703 T CB 1.026 69.774 68.868 -0.200 0.000 0.992 703 T HN 0.518 nan 8.240 nan 0.000 0.454 704 I N 4.126 124.609 120.570 -0.146 0.000 2.472 704 I HA 0.228 4.398 4.170 0.000 0.000 0.290 704 I C 1.016 177.086 176.117 -0.078 0.000 1.016 704 I CA -0.553 60.700 61.300 -0.079 0.000 1.348 704 I CB 0.999 38.943 38.000 -0.093 0.000 1.417 704 I HN 0.792 nan 8.210 nan 0.000 0.521 705 D N 4.791 125.173 120.400 -0.030 0.000 2.106 705 D HA -0.200 4.440 4.640 0.000 0.000 0.194 705 D C 0.279 176.533 176.300 -0.078 0.000 0.988 705 D CA 1.963 55.933 54.000 -0.049 0.000 0.845 705 D CB 0.134 40.945 40.800 0.018 0.000 0.990 705 D HN 0.785 nan 8.370 nan 0.000 0.448 706 E N -0.683 119.471 120.200 -0.077 0.000 3.164 706 E HA 0.172 4.522 4.350 0.000 0.000 0.269 706 E C -0.038 176.484 176.600 -0.131 0.000 1.067 706 E CA -0.194 56.149 56.400 -0.096 0.000 1.212 706 E CB -0.931 28.725 29.700 -0.073 0.000 1.202 706 E HN 0.068 nan 8.360 nan 0.000 0.394 707 I N 0.000 120.458 120.570 -0.187 0.000 2.984 707 I HA 0.000 4.170 4.170 0.000 0.000 0.288 707 I CA 0.000 61.094 61.300 -0.344 0.000 1.566 707 I CB 0.000 37.677 38.000 -0.539 0.000 1.214 707 I HN 0.000 nan 8.210 nan 0.000 0.494