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 1lwj_1_B DATA FIRST_RESID 442 DATA SEQUENCE MIGYQIYVRS FRDGNLDGVG DFRGLKNAVS YLKELGIDFV WLMPVFSSIS DATA SEQUENCE FHGYDVVDFY SFKAEYGSER EFKEMIEAFH DSGIKVVLDL PIHHTGFLHT DATA SEQUENCE WFQKALKGDP HYRDYYVWAN KETDLDERRE WDGEKIWHPL EDGRFYRGLF DATA SEQUENCE GPFSPDLNYD NPQVFDEMKR LVLHLLDMGV DGFRFDAAKH MRDTIEQNVR DATA SEQUENCE FWKYFLSDLK GIFLAEIWAE ARMVDEHGRI FGYMLNFDTS HCIKEAVWKE DATA SEQUENCE NTRVLIESIE RAVIAKDYLP VNFTSNHDMS RLASFEGGFS KEKIKLSISI DATA SEQUENCE LFTLPGVPLV FYGDELGMKG VYQKPNTEVV LDPFPWNESM CVEGQTFWKW DATA SEQUENCE PAYNGPFSGI SVEYQKRDPD SILSHTLGWT RFRKENQWID RAKLEFLCKE DATA SEQUENCE DKFLVYRLYD DQHSLKVFHN LSGEEVVFEG VKMKPYKTEV V 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 442 M HA 0.000 nan 4.480 nan 0.000 0.227 442 M C 0.000 176.436 176.300 0.226 0.000 1.140 442 M CA 0.000 55.398 55.300 0.163 0.000 0.988 442 M CB 0.000 32.708 32.600 0.180 0.000 1.302 443 I N 3.503 124.228 120.570 0.257 0.000 2.474 443 I HA 0.757 4.928 4.170 0.002 0.000 0.294 443 I C 0.537 176.721 176.117 0.112 0.000 1.005 443 I CA -0.766 60.675 61.300 0.236 0.000 1.113 443 I CB 2.115 40.261 38.000 0.245 0.000 1.289 443 I HN 0.765 nan 8.210 nan 0.000 0.436 444 G N 3.674 112.455 108.800 -0.032 0.000 2.552 444 G HA2 0.597 4.558 3.960 0.002 0.000 0.324 444 G HA3 0.597 4.558 3.960 0.002 0.000 0.324 444 G C -2.038 172.764 174.900 -0.163 0.000 1.217 444 G CA -0.304 44.409 45.100 -0.645 0.000 0.989 444 G HN 0.473 nan 8.290 nan 0.000 0.490 445 Y N -0.268 119.794 120.300 -0.397 0.000 2.298 445 Y HA 0.344 4.895 4.550 0.002 0.000 0.322 445 Y C -0.371 175.427 175.900 -0.169 0.000 1.138 445 Y CA -0.806 57.192 58.100 -0.170 0.000 1.127 445 Y CB 1.801 40.173 38.460 -0.147 0.000 1.178 445 Y HN 0.562 nan 8.280 nan 0.000 0.428 446 Q N 6.920 126.481 119.800 -0.399 0.000 2.314 446 Q HA 0.557 4.899 4.340 0.002 0.000 0.257 446 Q C -1.370 174.303 176.000 -0.544 0.000 0.975 446 Q CA -0.301 55.172 55.803 -0.549 0.000 0.933 446 Q CB 0.594 28.868 28.738 -0.773 0.000 1.195 446 Q HN 0.741 nan 8.270 nan 0.000 0.426 447 I N 4.527 124.757 120.570 -0.566 0.000 2.378 447 I HA 0.179 4.350 4.170 0.002 0.000 0.291 447 I C -0.928 174.885 176.117 -0.505 0.000 0.992 447 I CA -1.142 59.784 61.300 -0.624 0.000 1.154 447 I CB 1.020 38.608 38.000 -0.685 0.000 1.315 447 I HN 0.626 nan 8.210 nan 0.000 0.448 448 Y N 7.332 127.235 120.300 -0.662 0.000 2.477 448 Y HA 0.279 4.830 4.550 0.002 0.000 0.349 448 Y C 0.810 176.407 175.900 -0.505 0.000 0.977 448 Y CA -0.561 57.287 58.100 -0.419 0.000 1.214 448 Y CB 0.795 39.150 38.460 -0.175 0.000 1.124 448 Y HN 0.478 nan 8.280 nan 0.000 0.521 449 V N 5.915 125.271 119.914 -0.932 0.000 2.278 449 V HA -0.376 3.745 4.120 0.002 0.000 0.251 449 V C 2.501 177.979 176.094 -1.027 0.000 1.062 449 V CA 2.563 64.244 62.300 -1.032 0.000 1.038 449 V CB -0.677 30.237 31.823 -1.515 0.000 0.646 449 V HN 0.820 nan 8.190 nan 0.000 0.447 450 R N -0.241 119.469 120.500 -1.316 0.000 2.193 450 R HA -0.101 4.241 4.340 0.002 0.000 0.229 450 R C 1.893 178.029 176.300 -0.274 0.000 1.110 450 R CA 1.487 57.130 56.100 -0.763 0.000 0.988 450 R CB -0.060 29.779 30.300 -0.768 0.000 0.871 450 R HN 0.530 nan 8.270 nan 0.000 0.458 451 S N -0.441 115.181 115.700 -0.130 0.000 2.539 451 S HA 0.087 4.559 4.470 0.002 0.000 0.221 451 S C 0.345 175.123 174.600 0.297 0.000 0.987 451 S CA -0.467 57.967 58.200 0.389 0.000 0.929 451 S CB 0.115 63.786 63.200 0.784 0.000 0.832 451 S HN 0.194 nan 8.310 nan 0.000 0.492 452 F N 2.523 122.388 119.950 -0.143 0.000 2.202 452 F HA 0.427 4.955 4.527 0.002 0.000 0.266 452 F C 0.948 176.925 175.800 0.295 0.000 1.173 452 F CA 0.231 58.224 58.000 -0.011 0.000 1.075 452 F CB 0.018 38.878 39.000 -0.233 0.000 1.046 452 F HN -0.084 nan 8.300 nan 0.000 0.531 453 R N 0.553 121.082 120.500 0.049 0.000 2.621 453 R HA 0.251 4.592 4.340 0.002 0.000 0.292 453 R C -1.881 174.351 176.300 -0.112 0.000 0.969 453 R CA -0.686 55.335 56.100 -0.130 0.000 0.887 453 R CB 1.396 31.500 30.300 -0.327 0.000 1.180 453 R HN 0.307 nan 8.270 nan 0.000 0.450 454 D N 2.010 122.327 120.400 -0.138 0.000 2.274 454 D HA 0.288 4.929 4.640 0.002 0.000 0.239 454 D C 0.454 176.682 176.300 -0.120 0.000 1.104 454 D CA -0.200 53.740 54.000 -0.099 0.000 0.840 454 D CB 1.617 42.389 40.800 -0.045 0.000 1.100 454 D HN 0.651 nan 8.370 nan 0.000 0.477 455 G N 2.884 111.630 108.800 -0.090 0.000 3.159 455 G HA2 -0.027 3.934 3.960 0.002 0.000 0.232 455 G HA3 -0.027 3.934 3.960 0.002 0.000 0.232 455 G C 0.484 175.355 174.900 -0.049 0.000 1.116 455 G CA -0.335 44.721 45.100 -0.074 0.000 0.767 455 G HN 0.587 nan 8.290 nan 0.000 0.547 456 N N 0.103 118.779 118.700 -0.040 0.000 2.291 456 N HA 0.194 4.935 4.740 0.002 0.000 0.244 456 N C 0.718 176.218 175.510 -0.018 0.000 1.216 456 N CA -0.670 52.366 53.050 -0.023 0.000 0.879 456 N CB -0.160 38.319 38.487 -0.013 0.000 1.167 456 N HN 0.101 nan 8.380 nan 0.000 0.515 457 L N 0.313 121.521 121.223 -0.025 0.000 3.781 457 L HA -0.262 4.080 4.340 0.002 0.000 0.426 457 L C -0.350 176.522 176.870 0.004 0.000 1.197 457 L CA 1.179 56.010 54.840 -0.016 0.000 0.907 457 L CB -1.255 40.793 42.059 -0.018 0.000 1.812 457 L HN 0.484 nan 8.230 nan 0.000 0.956 458 D N -1.243 119.166 120.400 0.015 0.000 2.479 458 D HA 0.240 4.881 4.640 0.002 0.000 0.218 458 D C 1.258 177.601 176.300 0.072 0.000 1.177 458 D CA 0.472 54.493 54.000 0.037 0.000 0.830 458 D CB 0.432 41.251 40.800 0.030 0.000 1.014 458 D HN 0.346 nan 8.370 nan 0.000 0.503 459 G N 0.046 108.890 108.800 0.072 0.000 2.249 459 G HA2 -0.190 3.772 3.960 0.002 0.000 0.273 459 G HA3 -0.190 3.772 3.960 0.002 0.000 0.273 459 G C -0.131 174.883 174.900 0.190 0.000 1.036 459 G CA 0.564 45.744 45.100 0.133 0.000 0.824 459 G HN 0.433 nan 8.290 nan 0.000 0.504 460 V N -0.586 119.397 119.914 0.114 0.000 2.789 460 V HA 0.806 4.927 4.120 0.002 0.000 0.311 460 V C 0.966 177.049 176.094 -0.019 0.000 1.073 460 V CA -0.399 61.952 62.300 0.084 0.000 0.921 460 V CB 1.927 33.775 31.823 0.041 0.000 1.009 460 V HN 0.803 nan 8.190 nan 0.000 0.426 461 G N 2.371 111.112 108.800 -0.098 0.000 2.491 461 G HA2 0.517 4.478 3.960 0.002 0.000 0.242 461 G HA3 0.517 4.478 3.960 0.002 0.000 0.242 461 G C -0.698 173.987 174.900 -0.358 0.000 1.266 461 G CA 0.283 45.248 45.100 -0.226 0.000 0.844 461 G HN 0.966 nan 8.290 nan 0.000 0.571 462 D N -0.954 119.228 120.400 -0.363 0.000 2.768 462 D HA 0.343 4.984 4.640 0.002 0.000 0.327 462 D C 0.189 176.270 176.300 -0.365 0.000 1.302 462 D CA -0.786 52.941 54.000 -0.455 0.000 0.897 462 D CB 0.250 40.913 40.800 -0.229 0.000 1.420 462 D HN 0.154 nan 8.370 nan 0.000 0.494 463 F N -0.114 119.773 119.950 -0.105 0.000 2.325 463 F HA 0.166 4.694 4.527 0.001 0.000 0.299 463 F C 2.329 178.077 175.800 -0.087 0.000 1.090 463 F CA 0.573 58.505 58.000 -0.115 0.000 1.392 463 F CB -0.519 38.430 39.000 -0.085 0.000 1.053 463 F HN 0.161 nan 8.300 nan 0.000 0.521 464 R N -0.159 120.395 120.500 0.089 0.000 2.090 464 R HA -0.016 4.326 4.340 0.002 0.000 0.228 464 R C 2.576 178.883 176.300 0.011 0.000 1.110 464 R CA 1.130 57.255 56.100 0.041 0.000 0.973 464 R CB -1.037 29.272 30.300 0.015 0.000 0.869 464 R HN 0.367 nan 8.270 nan 0.000 0.440 465 G N 1.231 110.016 108.800 -0.025 0.000 2.403 465 G HA2 -0.201 3.760 3.960 0.002 0.000 0.216 465 G HA3 -0.201 3.760 3.960 0.002 0.000 0.216 465 G C 1.325 176.242 174.900 0.028 0.000 1.154 465 G CA 0.021 45.086 45.100 -0.058 0.000 0.784 465 G HN 0.117 nan 8.290 nan 0.000 0.538 466 L N 1.100 122.379 121.223 0.094 0.000 2.079 466 L HA -0.004 4.338 4.340 0.002 0.000 0.210 466 L C 2.537 179.660 176.870 0.421 0.000 1.081 466 L CA 2.263 57.252 54.840 0.247 0.000 0.752 466 L CB -0.542 41.569 42.059 0.087 0.000 0.896 466 L HN 0.246 nan 8.230 nan 0.000 0.433 467 K N -0.743 119.830 120.400 0.288 0.000 2.057 467 K HA -0.157 4.164 4.320 0.002 0.000 0.206 467 K C 1.619 178.299 176.600 0.134 0.000 1.050 467 K CA 1.464 57.928 56.287 0.296 0.000 0.935 467 K CB -0.146 32.433 32.500 0.132 0.000 0.715 467 K HN 0.469 nan 8.250 nan 0.000 0.439 468 N N 0.458 119.190 118.700 0.054 0.000 2.550 468 N HA -0.065 4.676 4.740 0.002 0.000 0.186 468 N C 0.929 176.410 175.510 -0.048 0.000 1.110 468 N CA 0.691 53.720 53.050 -0.035 0.000 0.912 468 N CB 0.337 38.763 38.487 -0.103 0.000 0.968 468 N HN 0.231 nan 8.380 nan 0.000 0.448 469 A N 0.075 122.934 122.820 0.065 0.000 2.345 469 A HA 0.171 4.492 4.320 0.002 0.000 0.225 469 A C 2.051 179.762 177.584 0.211 0.000 1.243 469 A CA -0.113 52.029 52.037 0.175 0.000 0.875 469 A CB 0.039 19.275 19.000 0.394 0.000 0.929 469 A HN 0.003 nan 8.150 nan 0.000 0.502 470 V N -0.250 119.659 119.914 -0.007 0.000 2.343 470 V HA -0.207 3.914 4.120 0.002 0.000 0.247 470 V C 2.718 178.750 176.094 -0.103 0.000 1.051 470 V CA 2.432 64.592 62.300 -0.234 0.000 1.036 470 V CB -0.635 30.954 31.823 -0.389 0.000 0.654 470 V HN 0.573 nan 8.190 nan 0.000 0.451 471 S N -1.172 114.518 115.700 -0.017 0.000 2.359 471 S HA -0.253 4.219 4.470 0.002 0.000 0.224 471 S C 1.827 176.464 174.600 0.061 0.000 1.035 471 S CA 2.052 60.257 58.200 0.008 0.000 1.018 471 S CB -0.481 62.739 63.200 0.033 0.000 0.876 471 S HN 0.678 nan 8.310 nan 0.000 0.448 472 Y N 2.417 122.756 120.300 0.063 0.000 2.053 472 Y HA -0.220 4.331 4.550 0.002 0.000 0.277 472 Y C 1.965 177.867 175.900 0.003 0.000 1.159 472 Y CA 1.605 59.773 58.100 0.115 0.000 1.125 472 Y CB -0.692 37.955 38.460 0.312 0.000 0.969 472 Y HN 0.152 nan 8.280 nan 0.000 0.492 473 L N -0.043 121.180 121.223 -0.000 0.000 2.042 473 L HA -0.249 4.092 4.340 0.002 0.000 0.210 473 L C 2.492 179.225 176.870 -0.229 0.000 1.076 473 L CA 1.899 56.616 54.840 -0.204 0.000 0.749 473 L CB -0.681 41.313 42.059 -0.108 0.000 0.893 473 L HN 0.134 nan 8.230 nan 0.000 0.432 474 K N 0.497 120.794 120.400 -0.171 0.000 2.097 474 K HA -0.198 4.123 4.320 0.002 0.000 0.205 474 K C 2.019 178.538 176.600 -0.136 0.000 1.050 474 K CA 1.402 57.606 56.287 -0.138 0.000 0.938 474 K CB -0.142 32.288 32.500 -0.116 0.000 0.718 474 K HN 0.226 nan 8.250 nan 0.000 0.442 475 E N -0.357 119.747 120.200 -0.159 0.000 2.285 475 E HA -0.104 4.247 4.350 0.002 0.000 0.194 475 E C 1.338 177.805 176.600 -0.222 0.000 0.997 475 E CA 0.426 56.732 56.400 -0.155 0.000 0.845 475 E CB 0.107 29.733 29.700 -0.122 0.000 0.782 475 E HN 0.229 nan 8.360 nan 0.000 0.491 476 L N -0.169 120.849 121.223 -0.342 0.000 2.554 476 L HA 0.187 4.528 4.340 0.002 0.000 0.226 476 L C 1.121 177.864 176.870 -0.212 0.000 1.137 476 L CA 1.455 56.075 54.840 -0.366 0.000 0.863 476 L CB 0.197 41.897 42.059 -0.599 0.000 0.985 476 L HN 0.231 nan 8.230 nan 0.000 0.451 477 G N -0.112 108.591 108.800 -0.161 0.000 2.137 477 G HA2 -0.218 3.743 3.960 0.002 0.000 0.237 477 G HA3 -0.218 3.743 3.960 0.002 0.000 0.237 477 G C 0.167 175.040 174.900 -0.045 0.000 1.002 477 G CA 0.156 45.206 45.100 -0.083 0.000 0.702 477 G HN 0.175 nan 8.290 nan 0.000 0.515 478 I N 1.318 121.836 120.570 -0.088 0.000 2.471 478 I HA 0.214 4.385 4.170 0.002 0.000 0.286 478 I C 0.869 176.995 176.117 0.015 0.000 1.079 478 I CA -0.459 60.812 61.300 -0.049 0.000 1.398 478 I CB 0.995 38.915 38.000 -0.134 0.000 1.403 478 I HN 0.037 nan 8.210 nan 0.000 0.530 479 D N 5.825 126.282 120.400 0.095 0.000 2.240 479 D HA 0.039 4.680 4.640 0.002 0.000 0.206 479 D C 0.045 176.530 176.300 0.309 0.000 0.963 479 D CA 1.234 55.349 54.000 0.191 0.000 0.863 479 D CB 0.463 41.421 40.800 0.264 0.000 0.973 479 D HN 0.494 nan 8.370 nan 0.000 0.501 480 F N -0.236 119.772 119.950 0.098 0.000 2.635 480 F HA 0.409 4.937 4.527 0.002 0.000 0.314 480 F C -1.160 174.744 175.800 0.172 0.000 1.119 480 F CA -1.802 56.267 58.000 0.116 0.000 1.000 480 F CB 0.666 39.691 39.000 0.042 0.000 1.278 480 F HN -0.266 nan 8.300 nan 0.000 0.446 481 V N 1.037 121.014 119.914 0.104 0.000 2.472 481 V HA 0.655 4.776 4.120 0.002 0.000 0.290 481 V C -1.208 174.985 176.094 0.165 0.000 1.037 481 V CA -0.578 61.751 62.300 0.048 0.000 0.908 481 V CB 1.487 33.404 31.823 0.157 0.000 0.985 481 V HN 1.159 nan 8.190 nan 0.000 0.454 482 W N 6.533 127.783 121.300 -0.084 0.000 2.391 482 W HA 0.746 5.407 4.660 0.002 0.000 0.311 482 W C -1.563 174.911 176.519 -0.075 0.000 1.087 482 W CA -2.226 55.112 57.345 -0.012 0.000 1.209 482 W CB 0.920 30.389 29.460 0.014 0.000 1.273 482 W HN 0.666 nan 8.180 nan 0.000 0.482 483 L N 8.427 129.805 121.223 0.258 0.000 2.280 483 L HA 0.337 4.679 4.340 0.002 0.000 0.287 483 L C 0.732 177.620 176.870 0.029 0.000 1.023 483 L CA -0.954 53.873 54.840 -0.023 0.000 0.819 483 L CB 1.012 43.052 42.059 -0.032 0.000 1.212 483 L HN 0.412 nan 8.230 nan 0.000 0.420 484 M N 3.860 123.359 119.600 -0.168 0.000 2.247 484 M HA 0.058 4.539 4.480 0.002 0.000 0.318 484 M C -1.956 174.312 176.300 -0.054 0.000 1.054 484 M CA -1.092 54.171 55.300 -0.061 0.000 1.117 484 M CB -0.266 32.283 32.600 -0.085 0.000 1.515 484 M HN 0.256 nan 8.290 nan 0.000 0.442 485 P HA -0.149 nan 4.420 nan 0.000 0.255 485 P C 0.251 177.465 177.300 -0.145 0.000 1.123 485 P CA 0.532 63.504 63.100 -0.213 0.000 0.766 485 P CB -0.051 31.402 31.700 -0.411 0.000 0.705 486 V N 0.937 120.659 119.914 -0.320 0.000 3.427 486 V HA 0.295 4.416 4.120 0.002 0.000 0.305 486 V C 0.285 176.265 176.094 -0.190 0.000 1.412 486 V CA 0.063 62.323 62.300 -0.067 0.000 1.086 486 V CB -0.930 30.973 31.823 0.133 0.000 0.964 486 V HN 0.049 nan 8.190 nan 0.000 0.439 487 F N 0.706 120.601 119.950 -0.091 0.000 2.370 487 F HA 0.619 5.147 4.527 0.002 0.000 0.319 487 F C 1.231 176.854 175.800 -0.295 0.000 1.129 487 F CA -0.728 57.103 58.000 -0.281 0.000 1.109 487 F CB 0.726 39.492 39.000 -0.389 0.000 1.262 487 F HN -0.154 nan 8.300 nan 0.000 0.534 488 S N 0.938 116.574 115.700 -0.106 0.000 2.537 488 S HA 0.366 4.837 4.470 0.002 0.000 0.286 488 S C -0.035 174.442 174.600 -0.204 0.000 1.299 488 S CA -0.086 58.011 58.200 -0.171 0.000 1.067 488 S CB 0.306 63.408 63.200 -0.163 0.000 0.864 488 S HN 0.655 nan 8.310 nan 0.000 0.494 489 S N 1.904 117.486 115.700 -0.197 0.000 2.567 489 S HA 0.385 4.857 4.470 0.002 0.000 0.270 489 S C 0.237 174.733 174.600 -0.175 0.000 1.152 489 S CA -0.833 57.260 58.200 -0.179 0.000 0.835 489 S CB 0.548 63.639 63.200 -0.183 0.000 1.115 489 S HN 0.677 nan 8.310 nan 0.000 0.459 490 I N 1.071 121.553 120.570 -0.146 0.000 3.883 490 I HA 0.333 4.504 4.170 0.002 0.000 0.326 490 I C 0.725 176.743 176.117 -0.166 0.000 1.283 490 I CA -0.288 60.932 61.300 -0.134 0.000 1.161 490 I CB -0.080 37.865 38.000 -0.092 0.000 1.012 490 I HN 0.475 nan 8.210 nan 0.000 0.421 491 S N 1.226 116.765 115.700 -0.267 0.000 2.645 491 S HA 0.308 4.779 4.470 0.002 0.000 0.266 491 S C 0.819 175.185 174.600 -0.389 0.000 1.258 491 S CA -0.534 57.395 58.200 -0.453 0.000 0.990 491 S CB 0.676 63.322 63.200 -0.922 0.000 0.967 491 S HN 0.412 nan 8.310 nan 0.000 0.556 492 F N 0.284 120.077 119.950 -0.261 0.000 2.335 492 F HA 0.140 4.668 4.527 0.002 0.000 0.296 492 F C 2.086 177.877 175.800 -0.015 0.000 1.091 492 F CA 0.851 58.779 58.000 -0.120 0.000 1.399 492 F CB -1.557 37.432 39.000 -0.018 0.000 1.067 492 F HN 0.792 nan 8.300 nan 0.000 0.520 493 H N -0.505 118.426 119.070 -0.232 0.000 2.343 493 H HA 0.394 4.951 4.556 0.002 0.000 0.303 493 H C 1.890 177.196 175.328 -0.037 0.000 1.068 493 H CA 0.419 56.494 56.048 0.044 0.000 1.359 493 H CB -1.021 28.785 29.762 0.074 0.000 1.402 493 H HN 0.329 nan 8.280 nan 0.000 0.515 494 G N -0.659 107.969 108.800 -0.287 0.000 2.164 494 G HA2 -0.288 3.673 3.960 0.002 0.000 0.212 494 G HA3 -0.288 3.673 3.960 0.002 0.000 0.212 494 G C 0.022 174.837 174.900 -0.141 0.000 1.031 494 G CA 0.260 45.233 45.100 -0.213 0.000 0.730 494 G HN 0.482 nan 8.290 nan 0.000 0.501 495 Y N 0.926 121.429 120.300 0.338 0.000 2.500 495 Y HA 0.177 4.728 4.550 0.002 0.000 0.270 495 Y C 1.391 177.424 175.900 0.221 0.000 1.134 495 Y CA 0.607 58.882 58.100 0.291 0.000 1.293 495 Y CB 0.566 39.207 38.460 0.302 0.000 1.063 495 Y HN 0.473 nan 8.280 nan 0.000 0.534 496 D N 0.575 121.150 120.400 0.291 0.000 2.499 496 D HA 0.193 4.834 4.640 0.002 0.000 0.225 496 D C -0.228 176.085 176.300 0.022 0.000 1.124 496 D CA -0.043 54.090 54.000 0.221 0.000 0.938 496 D CB 0.486 41.430 40.800 0.241 0.000 1.014 496 D HN -0.133 nan 8.370 nan 0.000 0.517 497 V N 1.195 121.047 119.914 -0.103 0.000 2.775 497 V HA 0.091 4.212 4.120 0.002 0.000 0.299 497 V C 1.634 177.570 176.094 -0.263 0.000 1.062 497 V CA -0.567 61.526 62.300 -0.345 0.000 1.063 497 V CB 1.451 32.690 31.823 -0.974 0.000 0.994 497 V HN 0.534 nan 8.190 nan 0.000 0.483 498 V N -1.803 117.905 119.914 -0.344 0.000 3.380 498 V HA 0.551 4.673 4.120 0.002 0.000 0.307 498 V C -0.142 175.534 176.094 -0.696 0.000 1.434 498 V CA 0.201 62.283 62.300 -0.364 0.000 1.075 498 V CB 0.084 31.767 31.823 -0.234 0.000 0.954 498 V HN 0.941 nan 8.190 nan 0.000 0.444 499 D N -0.810 119.190 120.400 -0.667 0.000 2.555 499 D HA 0.224 4.865 4.640 0.002 0.000 0.209 499 D C -0.649 175.320 176.300 -0.552 0.000 1.043 499 D CA -0.431 53.243 54.000 -0.544 0.000 0.836 499 D CB 0.187 40.767 40.800 -0.368 0.000 3.236 499 D HN -0.058 nan 8.370 nan 0.000 0.467 500 F N 1.646 121.356 119.950 -0.400 0.000 2.695 500 F HA 0.280 4.808 4.527 0.002 0.000 0.303 500 F C 1.079 176.406 175.800 -0.788 0.000 1.091 500 F CA -0.068 57.424 58.000 -0.846 0.000 1.300 500 F CB 0.163 38.573 39.000 -0.983 0.000 1.071 500 F HN 0.342 nan 8.300 nan 0.000 0.578 501 Y N -0.060 120.155 120.300 -0.142 0.000 2.493 501 Y HA 0.231 4.782 4.550 0.002 0.000 0.275 501 Y C 0.668 176.479 175.900 -0.149 0.000 1.183 501 Y CA -0.460 57.576 58.100 -0.107 0.000 1.258 501 Y CB -0.031 38.375 38.460 -0.090 0.000 1.108 501 Y HN -0.097 nan 8.280 nan 0.000 0.521 502 S N -1.238 114.352 115.700 -0.183 0.000 2.540 502 S HA 0.610 5.081 4.470 0.002 0.000 0.275 502 S C -0.992 173.420 174.600 -0.313 0.000 1.123 502 S CA -0.850 57.249 58.200 -0.168 0.000 0.907 502 S CB 0.970 64.137 63.200 -0.056 0.000 1.081 502 S HN 0.019 nan 8.310 nan 0.000 0.476 503 F N 1.562 121.557 119.950 0.075 0.000 2.379 503 F HA 0.466 4.994 4.527 0.002 0.000 0.332 503 F C 1.159 176.962 175.800 0.006 0.000 1.096 503 F CA -0.825 57.219 58.000 0.072 0.000 1.105 503 F CB 0.960 40.061 39.000 0.168 0.000 1.189 503 F HN 0.571 nan 8.300 nan 0.000 0.515 504 K N 2.360 122.791 120.400 0.051 0.000 2.320 504 K HA 0.003 4.324 4.320 0.002 0.000 0.269 504 K C 1.124 177.604 176.600 -0.200 0.000 1.182 504 K CA 0.266 56.403 56.287 -0.251 0.000 1.190 504 K CB 0.091 32.142 32.500 -0.749 0.000 0.850 504 K HN 0.872 nan 8.250 nan 0.000 0.467 505 A N 4.999 127.753 122.820 -0.110 0.000 1.942 505 A HA -0.369 3.953 4.320 0.002 0.000 0.227 505 A C 1.800 179.332 177.584 -0.085 0.000 1.445 505 A CA 2.473 54.476 52.037 -0.058 0.000 0.704 505 A CB -0.681 18.281 19.000 -0.064 0.000 0.841 505 A HN 0.973 nan 8.150 nan 0.000 0.495 506 E N -1.574 118.518 120.200 -0.178 0.000 2.118 506 E HA -0.239 4.112 4.350 0.002 0.000 0.195 506 E C 1.920 178.487 176.600 -0.056 0.000 0.992 506 E CA 1.528 57.848 56.400 -0.133 0.000 0.804 506 E CB -0.597 28.991 29.700 -0.186 0.000 0.741 506 E HN 0.878 nan 8.360 nan 0.000 0.458 507 Y N 1.432 121.501 120.300 -0.386 0.000 2.395 507 Y HA 0.108 4.659 4.550 0.002 0.000 0.293 507 Y C 1.474 176.958 175.900 -0.693 0.000 1.123 507 Y CA -0.070 57.562 58.100 -0.781 0.000 1.227 507 Y CB 0.489 38.167 38.460 -1.302 0.000 1.012 507 Y HN 0.281 nan 8.280 nan 0.000 0.552 508 G N -0.072 108.689 108.800 -0.066 0.000 2.293 508 G HA2 -0.016 3.946 3.960 0.002 0.000 0.282 508 G HA3 -0.016 3.946 3.960 0.002 0.000 0.282 508 G C -0.974 174.131 174.900 0.341 0.000 1.299 508 G CA -0.445 44.763 45.100 0.180 0.000 1.018 508 G HN 0.190 nan 8.290 nan 0.000 0.478 509 S N -1.106 114.775 115.700 0.301 0.000 2.719 509 S HA 0.642 5.113 4.470 0.002 0.000 0.285 509 S C 1.122 175.839 174.600 0.195 0.000 1.137 509 S CA 0.614 58.965 58.200 0.251 0.000 1.012 509 S CB 1.994 65.292 63.200 0.164 0.000 1.134 509 S HN 1.048 nan 8.310 nan 0.000 0.544 510 E N 0.120 120.447 120.200 0.212 0.000 2.152 510 E HA -0.134 4.217 4.350 0.002 0.000 0.192 510 E C 2.071 178.712 176.600 0.068 0.000 0.983 510 E CA 0.557 57.056 56.400 0.165 0.000 0.818 510 E CB -0.075 29.822 29.700 0.328 0.000 0.758 510 E HN 0.605 nan 8.360 nan 0.000 0.467 511 R N 1.271 121.820 120.500 0.082 0.000 2.113 511 R HA -0.200 4.141 4.340 0.002 0.000 0.231 511 R C 1.952 178.244 176.300 -0.013 0.000 1.129 511 R CA 2.528 58.653 56.100 0.042 0.000 0.915 511 R CB -0.453 29.882 30.300 0.057 0.000 0.837 511 R HN 0.207 nan 8.270 nan 0.000 0.430 512 E N -0.566 119.649 120.200 0.025 0.000 2.118 512 E HA -0.223 4.129 4.350 0.002 0.000 0.195 512 E C 1.859 178.385 176.600 -0.124 0.000 0.992 512 E CA 1.364 57.777 56.400 0.022 0.000 0.804 512 E CB -0.405 29.388 29.700 0.155 0.000 0.741 512 E HN 0.359 nan 8.360 nan 0.000 0.458 513 F N 2.187 121.842 119.950 -0.491 0.000 2.095 513 F HA -0.200 4.328 4.527 0.002 0.000 0.298 513 F C 1.803 177.215 175.800 -0.646 0.000 1.104 513 F CA 1.611 58.954 58.000 -1.095 0.000 1.232 513 F CB 0.038 37.975 39.000 -1.771 0.000 0.987 513 F HN -0.210 nan 8.300 nan 0.000 0.475 514 K N -0.016 120.031 120.400 -0.588 0.000 2.167 514 K HA -0.106 4.215 4.320 0.002 0.000 0.203 514 K C 1.888 178.272 176.600 -0.360 0.000 1.052 514 K CA 1.365 57.347 56.287 -0.508 0.000 0.956 514 K CB -0.271 32.109 32.500 -0.200 0.000 0.735 514 K HN 0.391 nan 8.250 nan 0.000 0.451 515 E N 0.715 120.771 120.200 -0.240 0.000 2.268 515 E HA -0.134 4.217 4.350 0.002 0.000 0.195 515 E C 1.926 178.427 176.600 -0.164 0.000 0.995 515 E CA 0.699 57.010 56.400 -0.147 0.000 0.836 515 E CB 0.056 29.709 29.700 -0.077 0.000 0.763 515 E HN 0.213 nan 8.360 nan 0.000 0.491 516 M N 0.639 120.078 119.600 -0.268 0.000 2.216 516 M HA -0.097 4.384 4.480 0.002 0.000 0.264 516 M C 1.950 178.059 176.300 -0.318 0.000 1.080 516 M CA 1.167 56.329 55.300 -0.229 0.000 1.153 516 M CB -0.069 32.342 32.600 -0.315 0.000 1.356 516 M HN 0.079 nan 8.290 nan 0.000 0.432 517 I N 1.194 121.389 120.570 -0.625 0.000 2.194 517 I HA -0.311 3.860 4.170 0.002 0.000 0.246 517 I C 2.426 178.223 176.117 -0.533 0.000 1.093 517 I CA 1.685 62.561 61.300 -0.706 0.000 1.355 517 I CB -1.256 36.261 38.000 -0.806 0.000 1.046 517 I HN 0.508 nan 8.210 nan 0.000 0.413 518 E N 0.811 120.831 120.200 -0.300 0.000 2.047 518 E HA -0.191 4.160 4.350 0.002 0.000 0.191 518 E C 2.278 178.860 176.600 -0.030 0.000 0.987 518 E CA 1.340 57.664 56.400 -0.126 0.000 0.799 518 E CB 0.077 29.736 29.700 -0.069 0.000 0.752 518 E HN 0.415 nan 8.360 nan 0.000 0.449 519 A N 0.315 123.130 122.820 -0.009 0.000 1.978 519 A HA -0.173 4.148 4.320 0.002 0.000 0.220 519 A C 1.882 179.493 177.584 0.046 0.000 1.170 519 A CA 1.199 53.255 52.037 0.032 0.000 0.636 519 A CB -0.765 18.264 19.000 0.049 0.000 0.810 519 A HN 0.328 nan 8.150 nan 0.000 0.448 520 F N -0.619 119.258 119.950 -0.121 0.000 2.206 520 F HA -0.041 4.486 4.527 0.002 0.000 0.298 520 F C 2.341 178.165 175.800 0.039 0.000 1.090 520 F CA 1.554 59.514 58.000 -0.067 0.000 1.323 520 F CB -0.621 38.300 39.000 -0.131 0.000 1.028 520 F HN 0.408 nan 8.300 nan 0.000 0.492 521 H N -1.444 117.693 119.070 0.112 0.000 2.428 521 H HA -0.135 4.423 4.556 0.002 0.000 0.296 521 H C 1.605 176.939 175.328 0.010 0.000 1.062 521 H CA 0.835 56.909 56.048 0.044 0.000 1.350 521 H CB -0.009 29.763 29.762 0.016 0.000 1.403 521 H HN 0.100 nan 8.280 nan 0.000 0.533 522 D N 0.221 120.696 120.400 0.126 0.000 2.158 522 D HA -0.105 4.537 4.640 0.002 0.000 0.197 522 D C 1.238 177.544 176.300 0.010 0.000 0.995 522 D CA 1.224 55.252 54.000 0.045 0.000 0.846 522 D CB 0.006 40.814 40.800 0.014 0.000 0.941 522 D HN 0.158 nan 8.370 nan 0.000 0.456 523 S N -1.116 114.575 115.700 -0.016 0.000 2.573 523 S HA 0.382 4.854 4.470 0.002 0.000 0.244 523 S C 1.238 175.822 174.600 -0.027 0.000 0.984 523 S CA 0.225 58.393 58.200 -0.053 0.000 1.001 523 S CB 0.676 63.796 63.200 -0.134 0.000 0.788 523 S HN 0.385 nan 8.310 nan 0.000 0.456 524 G N 1.891 110.701 108.800 0.016 0.000 2.179 524 G HA2 -0.267 3.695 3.960 0.002 0.000 0.257 524 G HA3 -0.267 3.695 3.960 0.002 0.000 0.257 524 G C -0.037 174.898 174.900 0.059 0.000 1.010 524 G CA 0.110 45.226 45.100 0.027 0.000 0.736 524 G HN 0.568 nan 8.290 nan 0.000 0.513 525 I N -0.147 120.483 120.570 0.099 0.000 2.441 525 I HA 0.425 4.596 4.170 0.002 0.000 0.295 525 I C 0.468 176.775 176.117 0.318 0.000 0.994 525 I CA -0.892 60.512 61.300 0.174 0.000 1.144 525 I CB 1.663 39.730 38.000 0.111 0.000 1.314 525 I HN -0.095 nan 8.210 nan 0.000 0.445 526 K N 4.217 124.799 120.400 0.304 0.000 2.098 526 K HA 0.628 4.949 4.320 0.002 0.000 0.258 526 K C -1.071 175.703 176.600 0.289 0.000 0.973 526 K CA -0.780 55.683 56.287 0.293 0.000 0.898 526 K CB 2.297 34.886 32.500 0.147 0.000 1.057 526 K HN 0.283 nan 8.250 nan 0.000 0.447 527 V N 2.826 122.852 119.914 0.186 0.000 2.313 527 V HA 0.184 4.306 4.120 0.002 0.000 0.278 527 V C -0.298 175.804 176.094 0.013 0.000 1.017 527 V CA -0.917 61.411 62.300 0.048 0.000 0.823 527 V CB 1.256 32.988 31.823 -0.152 0.000 1.010 527 V HN 0.439 nan 8.190 nan 0.000 0.443 528 V N 6.553 126.518 119.914 0.086 0.000 2.481 528 V HA 0.469 4.591 4.120 0.002 0.000 0.286 528 V C 0.006 176.115 176.094 0.025 0.000 1.042 528 V CA -0.444 61.855 62.300 -0.002 0.000 0.928 528 V CB 1.813 33.708 31.823 0.120 0.000 0.986 528 V HN 0.621 nan 8.190 nan 0.000 0.462 529 L N 3.249 124.410 121.223 -0.103 0.000 2.329 529 L HA 0.492 4.833 4.340 0.002 0.000 0.279 529 L C -0.028 176.916 176.870 0.124 0.000 1.014 529 L CA -0.645 54.214 54.840 0.033 0.000 0.814 529 L CB 1.858 43.924 42.059 0.011 0.000 1.257 529 L HN 0.581 nan 8.230 nan 0.000 0.424 530 D N 2.954 123.502 120.400 0.246 0.000 2.390 530 D HA 0.187 4.828 4.640 0.002 0.000 0.249 530 D C -0.942 175.555 176.300 0.328 0.000 1.144 530 D CA 0.078 54.263 54.000 0.308 0.000 0.880 530 D CB 1.362 42.456 40.800 0.489 0.000 1.182 530 D HN 0.130 nan 8.370 nan 0.000 0.451 531 L N 6.715 128.135 121.223 0.328 0.000 2.388 531 L HA 0.357 4.698 4.340 0.002 0.000 0.267 531 L C -2.331 174.784 176.870 0.408 0.000 0.995 531 L CA -1.682 53.426 54.840 0.446 0.000 0.864 531 L CB 2.161 44.362 42.059 0.237 0.000 1.216 531 L HN 0.159 nan 8.230 nan 0.000 0.430 532 P HA 0.204 nan 4.420 nan 0.000 0.220 532 P C 0.979 178.483 177.300 0.339 0.000 1.778 532 P CA 0.059 63.400 63.100 0.402 0.000 0.912 532 P CB -0.373 31.534 31.700 0.346 0.000 1.861 533 I N -4.305 116.443 120.570 0.298 0.000 3.550 533 I HA -0.068 4.103 4.170 0.002 0.000 0.295 533 I C 1.805 178.079 176.117 0.261 0.000 1.291 533 I CA 0.404 61.774 61.300 0.117 0.000 1.298 533 I CB -0.850 37.132 38.000 -0.030 0.000 1.026 533 I HN 0.182 nan 8.210 nan 0.000 0.491 534 H N 2.279 121.499 119.070 0.249 0.000 2.395 534 H HA -0.069 4.488 4.556 0.002 0.000 0.299 534 H C 0.274 175.842 175.328 0.399 0.000 1.070 534 H CA 1.402 57.692 56.048 0.403 0.000 1.356 534 H CB 0.271 30.405 29.762 0.621 0.000 1.401 534 H HN 0.625 nan 8.280 nan 0.000 0.524 535 H N -0.990 118.117 119.070 0.061 0.000 2.960 535 H HA 0.363 4.921 4.556 0.002 0.000 0.338 535 H C -0.709 174.723 175.328 0.174 0.000 1.261 535 H CA -0.334 55.691 56.048 -0.038 0.000 1.136 535 H CB 1.442 31.136 29.762 -0.114 0.000 1.875 535 H HN 0.173 nan 8.280 nan 0.000 0.550 536 T N -2.038 112.646 114.554 0.217 0.000 2.930 536 T HA 0.599 4.950 4.350 0.002 0.000 0.290 536 T C 0.608 175.419 174.700 0.185 0.000 1.052 536 T CA -0.456 61.748 62.100 0.173 0.000 1.017 536 T CB 1.716 70.634 68.868 0.083 0.000 1.137 536 T HN 0.861 nan 8.240 nan 0.000 0.511 537 G N -0.341 108.552 108.800 0.154 0.000 2.606 537 G HA2 0.396 4.357 3.960 0.002 0.000 0.252 537 G HA3 0.396 4.357 3.960 0.002 0.000 0.252 537 G C 0.218 175.218 174.900 0.167 0.000 1.206 537 G CA -0.782 44.423 45.100 0.176 0.000 0.861 537 G HN 0.723 nan 8.290 nan 0.000 0.561 538 F N 0.549 120.536 119.950 0.062 0.000 2.126 538 F HA -0.111 4.417 4.527 0.002 0.000 0.299 538 F C 2.339 178.258 175.800 0.198 0.000 1.096 538 F CA 1.481 59.529 58.000 0.079 0.000 1.255 538 F CB 0.110 39.254 39.000 0.239 0.000 0.997 538 F HN 0.231 nan 8.300 nan 0.000 0.479 539 L N -0.575 120.836 121.223 0.313 0.000 2.478 539 L HA -0.113 4.228 4.340 0.002 0.000 0.223 539 L C 0.878 177.781 176.870 0.056 0.000 1.140 539 L CA 0.067 55.006 54.840 0.165 0.000 0.842 539 L CB -1.223 40.909 42.059 0.123 0.000 0.953 539 L HN 0.113 nan 8.230 nan 0.000 0.452 540 H N 1.192 120.243 119.070 -0.032 0.000 3.038 540 H HA -0.080 4.477 4.556 0.002 0.000 0.338 540 H C 0.989 176.250 175.328 -0.113 0.000 1.041 540 H CA 0.878 56.855 56.048 -0.117 0.000 1.394 540 H CB 1.076 30.767 29.762 -0.118 0.000 1.357 540 H HN 0.036 nan 8.280 nan 0.000 0.600 541 T N 4.632 119.125 114.554 -0.102 0.000 2.597 541 T HA -0.239 4.112 4.350 0.002 0.000 0.267 541 T C 1.892 176.675 174.700 0.138 0.000 1.053 541 T CA 1.847 63.932 62.100 -0.025 0.000 1.165 541 T CB -0.275 68.490 68.868 -0.171 0.000 0.863 541 T HN 0.655 nan 8.240 nan 0.000 0.427 542 W N 0.694 122.151 121.300 0.262 0.000 2.321 542 W HA -0.029 4.632 4.660 0.002 0.000 0.306 542 W C 2.125 178.734 176.519 0.150 0.000 1.217 542 W CA -0.098 57.266 57.345 0.031 0.000 1.257 542 W CB -1.663 27.992 29.460 0.325 0.000 1.145 542 W HN 0.222 nan 8.180 nan 0.000 0.509 543 F N 1.538 121.548 119.950 0.100 0.000 2.259 543 F HA -0.140 4.388 4.527 0.002 0.000 0.298 543 F C 2.342 177.930 175.800 -0.354 0.000 1.088 543 F CA 1.404 59.097 58.000 -0.512 0.000 1.358 543 F CB -0.433 38.025 39.000 -0.903 0.000 1.040 543 F HN -0.234 nan 8.300 nan 0.000 0.505 544 Q N 0.590 120.235 119.800 -0.259 0.000 2.119 544 Q HA -0.146 4.195 4.340 0.002 0.000 0.201 544 Q C 2.158 178.011 176.000 -0.246 0.000 0.972 544 Q CA 1.388 57.008 55.803 -0.306 0.000 0.847 544 Q CB -0.351 28.295 28.738 -0.152 0.000 0.903 544 Q HN 0.443 nan 8.270 nan 0.000 0.433 545 K N 0.292 120.599 120.400 -0.155 0.000 2.103 545 K HA 0.018 4.339 4.320 0.002 0.000 0.204 545 K C 1.998 178.563 176.600 -0.059 0.000 1.052 545 K CA 0.954 57.187 56.287 -0.091 0.000 0.945 545 K CB -0.058 32.376 32.500 -0.109 0.000 0.722 545 K HN 0.088 nan 8.250 nan 0.000 0.443 546 A N 1.141 123.925 122.820 -0.060 0.000 2.067 546 A HA -0.074 4.247 4.320 0.002 0.000 0.219 546 A C 1.976 179.451 177.584 -0.182 0.000 1.158 546 A CA 1.019 53.059 52.037 0.004 0.000 0.661 546 A CB -0.431 18.694 19.000 0.209 0.000 0.801 546 A HN 0.164 nan 8.150 nan 0.000 0.452 547 L N -1.225 119.757 121.223 -0.402 0.000 2.291 547 L HA -0.093 4.249 4.340 0.002 0.000 0.214 547 L C 2.301 179.043 176.870 -0.213 0.000 1.120 547 L CA 1.115 55.722 54.840 -0.388 0.000 0.799 547 L CB -0.110 41.635 42.059 -0.525 0.000 0.925 547 L HN 0.337 nan 8.230 nan 0.000 0.446 548 K N -0.937 119.365 120.400 -0.163 0.000 2.211 548 K HA 0.164 4.485 4.320 0.002 0.000 0.201 548 K C 1.293 177.836 176.600 -0.096 0.000 1.052 548 K CA 0.786 57.011 56.287 -0.104 0.000 0.973 548 K CB 0.364 32.820 32.500 -0.073 0.000 0.766 548 K HN 0.309 nan 8.250 nan 0.000 0.466 549 G N 1.411 110.152 108.800 -0.098 0.000 2.273 549 G HA2 -0.193 3.768 3.960 0.002 0.000 0.162 549 G HA3 -0.193 3.768 3.960 0.002 0.000 0.162 549 G C -0.475 174.402 174.900 -0.038 0.000 1.006 549 G CA -0.274 44.768 45.100 -0.096 0.000 0.704 549 G HN 0.278 nan 8.290 nan 0.000 0.487 550 D N 2.018 122.425 120.400 0.013 0.000 2.772 550 D HA 0.017 4.658 4.640 0.002 0.000 0.227 550 D C 0.321 176.647 176.300 0.044 0.000 1.114 550 D CA 0.027 54.068 54.000 0.068 0.000 0.832 550 D CB 1.358 42.276 40.800 0.198 0.000 1.154 550 D HN 0.253 nan 8.370 nan 0.000 0.514 551 P HA -0.229 nan 4.420 nan 0.000 0.216 551 P C 1.275 178.573 177.300 -0.004 0.000 1.153 551 P CA 1.450 64.552 63.100 0.002 0.000 0.858 551 P CB 0.095 31.792 31.700 -0.005 0.000 0.789 552 H N -0.470 118.483 119.070 -0.195 0.000 2.293 552 H HA -0.135 4.422 4.556 0.002 0.000 0.300 552 H C 1.778 176.739 175.328 -0.612 0.000 1.082 552 H CA 1.769 57.563 56.048 -0.422 0.000 1.308 552 H CB -1.008 28.364 29.762 -0.649 0.000 1.375 552 H HN 0.063 nan 8.280 nan 0.000 0.495 553 Y N -0.106 119.950 120.300 -0.408 0.000 2.519 553 Y HA 0.100 4.651 4.550 0.002 0.000 0.287 553 Y C 2.705 178.598 175.900 -0.012 0.000 1.128 553 Y CA 0.579 58.352 58.100 -0.545 0.000 1.282 553 Y CB -0.092 38.192 38.460 -0.293 0.000 1.027 553 Y HN 0.138 nan 8.280 nan 0.000 0.551 554 R N 0.770 121.386 120.500 0.193 0.000 2.152 554 R HA -0.138 4.203 4.340 0.002 0.000 0.232 554 R C 0.154 176.772 176.300 0.531 0.000 1.117 554 R CA 1.485 57.789 56.100 0.340 0.000 0.981 554 R CB -0.199 30.154 30.300 0.088 0.000 0.870 554 R HN 0.321 nan 8.270 nan 0.000 0.451 555 D N -0.375 120.203 120.400 0.297 0.000 2.336 555 D HA -0.043 4.598 4.640 0.002 0.000 0.228 555 D C 0.272 176.721 176.300 0.249 0.000 1.120 555 D CA 0.144 54.312 54.000 0.280 0.000 0.839 555 D CB 0.218 41.105 40.800 0.145 0.000 0.932 555 D HN 0.216 nan 8.370 nan 0.000 0.509 556 Y N -0.592 119.696 120.300 -0.020 0.000 2.478 556 Y HA 0.108 4.659 4.550 0.002 0.000 0.261 556 Y C 0.256 175.771 175.900 -0.641 0.000 1.127 556 Y CA -0.113 57.764 58.100 -0.372 0.000 1.288 556 Y CB 0.123 38.340 38.460 -0.406 0.000 1.084 556 Y HN -0.089 nan 8.280 nan 0.000 0.530 557 Y N -2.198 118.199 120.300 0.162 0.000 2.686 557 Y HA 0.581 5.132 4.550 0.002 0.000 0.330 557 Y C -0.387 175.385 175.900 -0.212 0.000 1.082 557 Y CA -1.787 56.276 58.100 -0.061 0.000 1.158 557 Y CB 0.855 39.277 38.460 -0.064 0.000 1.333 557 Y HN -0.543 nan 8.280 nan 0.000 0.519 558 V N 1.057 120.835 119.914 -0.227 0.000 2.357 558 V HA 0.239 4.360 4.120 0.002 0.000 0.284 558 V C -1.347 174.624 176.094 -0.205 0.000 1.018 558 V CA -0.909 61.300 62.300 -0.153 0.000 0.841 558 V CB 0.140 31.924 31.823 -0.064 0.000 0.991 558 V HN 0.591 nan 8.190 nan 0.000 0.437 559 W N 2.781 124.353 121.300 0.453 0.000 2.551 559 W HA 0.767 5.428 4.660 0.002 0.000 0.330 559 W C 0.405 177.139 176.519 0.359 0.000 1.063 559 W CA -0.609 57.022 57.345 0.478 0.000 1.222 559 W CB 1.385 31.024 29.460 0.297 0.000 1.349 559 W HN 0.646 nan 8.180 nan 0.000 0.536 560 A N 2.496 125.524 122.820 0.347 0.000 2.366 560 A HA 0.343 4.664 4.320 0.002 0.000 0.249 560 A C -0.329 177.143 177.584 -0.186 0.000 1.084 560 A CA -0.049 51.670 52.037 -0.529 0.000 0.794 560 A CB 0.265 18.756 19.000 -0.847 0.000 1.034 560 A HN 0.715 nan 8.150 nan 0.000 0.491 561 N N -0.904 117.618 118.700 -0.297 0.000 2.381 561 N HA 0.519 5.260 4.740 0.002 0.000 0.294 561 N C 0.895 176.280 175.510 -0.209 0.000 1.216 561 N CA 0.199 53.157 53.050 -0.153 0.000 0.803 561 N CB 1.384 39.822 38.487 -0.081 0.000 1.372 561 N HN 0.537 nan 8.380 nan 0.000 0.500 562 K N 0.109 120.425 120.400 -0.141 0.000 2.281 562 K HA -0.047 4.275 4.320 0.002 0.000 0.203 562 K C 1.199 177.711 176.600 -0.147 0.000 1.046 562 K CA 2.210 58.411 56.287 -0.143 0.000 0.938 562 K CB -1.479 30.965 32.500 -0.094 0.000 0.737 562 K HN 0.773 nan 8.250 nan 0.000 0.458 563 E N 0.698 120.818 120.200 -0.133 0.000 2.651 563 E HA 0.326 4.677 4.350 0.002 0.000 0.213 563 E C -0.082 176.435 176.600 -0.138 0.000 1.028 563 E CA -0.020 56.312 56.400 -0.114 0.000 1.183 563 E CB -0.198 29.460 29.700 -0.070 0.000 1.188 563 E HN 0.440 nan 8.360 nan 0.000 0.444 564 T N 0.531 114.945 114.554 -0.232 0.000 2.786 564 T HA 0.297 4.649 4.350 0.002 0.000 0.283 564 T C -0.545 173.936 174.700 -0.365 0.000 0.992 564 T CA -0.627 61.289 62.100 -0.307 0.000 0.954 564 T CB 1.353 69.890 68.868 -0.553 0.000 0.934 564 T HN 0.277 nan 8.240 nan 0.000 0.440 565 D N 3.222 123.499 120.400 -0.204 0.000 2.479 565 D HA 0.032 4.673 4.640 0.002 0.000 0.253 565 D C 1.152 177.339 176.300 -0.187 0.000 1.278 565 D CA -0.406 53.505 54.000 -0.150 0.000 1.145 565 D CB -0.117 40.661 40.800 -0.036 0.000 1.118 565 D HN 0.251 nan 8.370 nan 0.000 0.513 566 L N 1.962 122.962 121.223 -0.372 0.000 2.283 566 L HA -0.156 4.185 4.340 0.002 0.000 0.217 566 L C 1.648 178.522 176.870 0.006 0.000 1.104 566 L CA 1.435 56.054 54.840 -0.369 0.000 0.772 566 L CB -0.359 41.384 42.059 -0.528 0.000 0.899 566 L HN 0.429 nan 8.230 nan 0.000 0.439 567 D N -0.367 120.027 120.400 -0.010 0.000 2.894 567 D HA 0.024 4.665 4.640 0.002 0.000 0.248 567 D C 0.550 176.875 176.300 0.040 0.000 1.291 567 D CA -0.063 53.953 54.000 0.027 0.000 0.840 567 D CB 0.205 40.997 40.800 -0.014 0.000 1.044 567 D HN 0.372 nan 8.370 nan 0.000 0.484 568 E N 0.243 120.523 120.200 0.133 0.000 2.416 568 E HA 0.161 4.512 4.350 0.002 0.000 0.254 568 E C -0.078 176.498 176.600 -0.041 0.000 1.241 568 E CA -0.158 56.286 56.400 0.073 0.000 0.969 568 E CB 0.714 30.511 29.700 0.162 0.000 0.999 568 E HN 0.049 nan 8.360 nan 0.000 0.481 569 R N 0.900 121.341 120.500 -0.097 0.000 2.707 569 R HA 0.327 4.668 4.340 0.002 0.000 0.272 569 R C -0.901 175.244 176.300 -0.259 0.000 1.011 569 R CA -0.810 55.181 56.100 -0.181 0.000 0.893 569 R CB 1.297 31.509 30.300 -0.146 0.000 1.233 569 R HN 0.554 nan 8.270 nan 0.000 0.464 570 R N 1.579 121.823 120.500 -0.426 0.000 2.590 570 R HA -0.011 4.330 4.340 0.002 0.000 0.274 570 R C 1.582 177.615 176.300 -0.446 0.000 1.061 570 R CA 0.122 55.828 56.100 -0.656 0.000 1.081 570 R CB 0.714 30.215 30.300 -1.331 0.000 0.984 570 R HN 0.721 nan 8.270 nan 0.000 0.448 571 E N 3.361 123.448 120.200 -0.189 0.000 2.031 571 E HA -0.229 4.122 4.350 0.002 0.000 0.193 571 E C 1.207 177.825 176.600 0.030 0.000 0.994 571 E CA 1.316 57.724 56.400 0.013 0.000 0.800 571 E CB -0.256 29.547 29.700 0.172 0.000 0.752 571 E HN 0.772 nan 8.360 nan 0.000 0.447 572 W N 3.381 124.601 121.300 -0.133 0.000 1.936 572 W HA -0.088 4.573 4.660 0.002 0.000 0.286 572 W C 1.901 178.353 176.519 -0.111 0.000 0.911 572 W CA 1.175 58.436 57.345 -0.140 0.000 1.083 572 W CB -1.102 28.230 29.460 -0.213 0.000 1.169 572 W HN 0.038 nan 8.180 nan 0.000 0.486 573 D N 0.421 120.490 120.400 -0.552 0.000 2.315 573 D HA -0.060 4.581 4.640 0.002 0.000 0.211 573 D C 1.611 177.703 176.300 -0.347 0.000 0.977 573 D CA 1.622 55.412 54.000 -0.350 0.000 0.894 573 D CB -1.147 39.466 40.800 -0.311 0.000 0.910 573 D HN 0.850 nan 8.370 nan 0.000 0.490 574 G N 0.175 108.690 108.800 -0.476 0.000 2.353 574 G HA2 -0.292 3.670 3.960 0.002 0.000 0.294 574 G HA3 -0.292 3.670 3.960 0.002 0.000 0.294 574 G C -0.327 174.404 174.900 -0.282 0.000 1.077 574 G CA 0.325 45.228 45.100 -0.327 0.000 1.098 574 G HN 0.546 nan 8.290 nan 0.000 0.511 575 E N -0.610 119.374 120.200 -0.361 0.000 2.281 575 E HA 0.491 4.842 4.350 0.002 0.000 0.257 575 E C 0.472 176.921 176.600 -0.252 0.000 0.971 575 E CA -1.090 55.158 56.400 -0.253 0.000 0.839 575 E CB 1.193 30.758 29.700 -0.225 0.000 1.238 575 E HN 0.254 nan 8.360 nan 0.000 0.412 576 K N 1.384 121.671 120.400 -0.188 0.000 2.401 576 K HA 0.081 4.402 4.320 0.002 0.000 0.278 576 K C 0.530 176.905 176.600 -0.375 0.000 1.018 576 K CA -0.034 56.122 56.287 -0.217 0.000 0.981 576 K CB 0.534 32.938 32.500 -0.159 0.000 0.933 576 K HN 0.370 nan 8.250 nan 0.000 0.477 577 I N 0.870 121.188 120.570 -0.420 0.000 3.526 577 I HA 0.005 4.177 4.170 0.002 0.000 0.294 577 I C 0.241 175.819 176.117 -0.897 0.000 1.229 577 I CA 0.283 61.209 61.300 -0.624 0.000 1.408 577 I CB -0.241 37.390 38.000 -0.615 0.000 1.127 577 I HN 0.554 nan 8.210 nan 0.000 0.439 578 W N 3.194 124.224 121.300 -0.450 0.000 2.291 578 W HA 0.328 4.989 4.660 0.002 0.000 0.312 578 W C 0.199 176.439 176.519 -0.465 0.000 1.061 578 W CA -0.354 56.799 57.345 -0.320 0.000 1.296 578 W CB 0.374 29.819 29.460 -0.024 0.000 1.223 578 W HN -0.028 nan 8.180 nan 0.000 0.421 579 H N 4.548 123.502 119.070 -0.194 0.000 2.467 579 H HA 0.281 4.838 4.556 0.002 0.000 0.326 579 H C -2.057 172.804 175.328 -0.779 0.000 1.094 579 H CA -1.985 53.732 56.048 -0.552 0.000 1.253 579 H CB 1.213 30.428 29.762 -0.911 0.000 1.439 579 H HN 0.094 nan 8.280 nan 0.000 0.479 580 P HA 0.261 nan 4.420 nan 0.000 0.279 580 P C -0.501 176.574 177.300 -0.375 0.000 1.252 580 P CA -0.452 61.933 63.100 -1.191 0.000 0.811 580 P CB 1.700 32.742 31.700 -1.097 0.000 1.035 581 L N 2.120 123.225 121.223 -0.195 0.000 2.410 581 L HA 0.212 4.553 4.340 0.002 0.000 0.270 581 L C 1.649 178.551 176.870 0.053 0.000 0.983 581 L CA -0.793 54.092 54.840 0.076 0.000 0.822 581 L CB 2.045 44.257 42.059 0.255 0.000 1.285 581 L HN 0.328 nan 8.230 nan 0.000 0.409 582 E N 1.647 121.885 120.200 0.062 0.000 2.276 582 E HA -0.258 4.094 4.350 0.002 0.000 0.226 582 E C 0.454 177.090 176.600 0.059 0.000 1.090 582 E CA 2.045 58.478 56.400 0.054 0.000 0.930 582 E CB -0.148 29.586 29.700 0.058 0.000 0.791 582 E HN 0.730 nan 8.360 nan 0.000 0.467 583 D N -0.758 119.683 120.400 0.067 0.000 3.057 583 D HA 0.176 4.817 4.640 0.002 0.000 0.246 583 D C 1.179 177.536 176.300 0.095 0.000 1.238 583 D CA 0.478 54.516 54.000 0.063 0.000 0.949 583 D CB -0.077 40.745 40.800 0.038 0.000 1.086 583 D HN 0.218 nan 8.370 nan 0.000 0.487 584 G N 1.793 110.669 108.800 0.127 0.000 2.542 584 G HA2 -0.429 3.533 3.960 0.002 0.000 0.251 584 G HA3 -0.429 3.533 3.960 0.002 0.000 0.251 584 G C 0.763 175.882 174.900 0.364 0.000 1.016 584 G CA 0.444 45.676 45.100 0.219 0.000 0.646 584 G HN 0.522 nan 8.290 nan 0.000 0.553 585 R N -0.719 119.946 120.500 0.274 0.000 2.758 585 R HA 0.383 4.724 4.340 0.002 0.000 0.263 585 R C -0.683 175.930 176.300 0.521 0.000 1.010 585 R CA 0.577 56.911 56.100 0.390 0.000 1.114 585 R CB 0.050 30.531 30.300 0.302 0.000 0.985 585 R HN 0.169 nan 8.270 nan 0.000 0.439 586 F N 1.983 122.154 119.950 0.368 0.000 2.617 586 F HA 0.230 4.758 4.527 0.002 0.000 0.325 586 F C -0.530 175.623 175.800 0.588 0.000 1.179 586 F CA -0.930 57.265 58.000 0.326 0.000 0.965 586 F CB 0.969 40.061 39.000 0.154 0.000 1.232 586 F HN 0.377 nan 8.300 nan 0.000 0.461 587 Y N 0.248 120.901 120.300 0.589 0.000 2.568 587 Y HA 0.800 5.351 4.550 0.002 0.000 0.327 587 Y C -0.406 175.589 175.900 0.159 0.000 1.163 587 Y CA -1.606 56.620 58.100 0.211 0.000 1.219 587 Y CB 0.980 39.275 38.460 -0.275 0.000 1.308 587 Y HN 0.525 nan 8.280 nan 0.000 0.503 588 R N 0.469 120.926 120.500 -0.073 0.000 2.387 588 R HA 0.647 4.988 4.340 0.002 0.000 0.314 588 R C -1.059 175.115 176.300 -0.210 0.000 0.958 588 R CA -0.734 55.029 56.100 -0.561 0.000 0.846 588 R CB 1.216 30.791 30.300 -1.209 0.000 1.147 588 R HN 1.131 nan 8.270 nan 0.000 0.447 589 G N 4.219 112.945 108.800 -0.123 0.000 3.113 589 G HA2 0.130 4.091 3.960 0.002 0.000 0.301 589 G HA3 0.130 4.091 3.960 0.002 0.000 0.301 589 G C 0.078 174.919 174.900 -0.099 0.000 1.606 589 G CA -0.496 44.584 45.100 -0.032 0.000 1.060 589 G HN 0.612 nan 8.290 nan 0.000 0.540 590 L N 1.867 122.915 121.223 -0.291 0.000 2.349 590 L HA 0.207 4.548 4.340 0.002 0.000 0.220 590 L C 1.110 177.609 176.870 -0.618 0.000 1.130 590 L CA 1.708 56.246 54.840 -0.503 0.000 0.791 590 L CB -0.396 41.284 42.059 -0.632 0.000 0.918 590 L HN 0.451 nan 8.230 nan 0.000 0.444 591 F N -0.136 119.767 119.950 -0.078 0.000 2.653 591 F HA 0.607 5.135 4.527 0.002 0.000 0.304 591 F C 1.137 176.920 175.800 -0.029 0.000 1.092 591 F CA 0.022 57.986 58.000 -0.060 0.000 1.279 591 F CB 0.106 38.995 39.000 -0.186 0.000 1.044 591 F HN 0.088 nan 8.300 nan 0.000 0.564 592 G N 0.571 109.408 108.800 0.062 0.000 2.348 592 G HA2 0.017 3.978 3.960 0.002 0.000 0.606 592 G HA3 0.017 3.978 3.960 0.002 0.000 0.606 592 G C -2.441 172.142 174.900 -0.529 0.000 1.466 592 G CA -0.867 44.181 45.100 -0.088 0.000 0.950 592 G HN -0.230 nan 8.290 nan 0.000 0.657 593 P HA 0.022 nan 4.420 nan 0.000 0.228 593 P C 0.824 177.646 177.300 -0.796 0.000 1.151 593 P CA 1.045 63.377 63.100 -1.279 0.000 0.770 593 P CB -0.097 30.787 31.700 -1.361 0.000 0.786 594 F N -0.863 119.052 119.950 -0.059 0.000 2.639 594 F HA 0.261 4.790 4.527 0.002 0.000 0.302 594 F C 0.769 176.629 175.800 0.100 0.000 1.097 594 F CA -0.097 57.944 58.000 0.067 0.000 1.294 594 F CB 0.180 39.166 39.000 -0.024 0.000 1.027 594 F HN -0.231 nan 8.300 nan 0.000 0.550 595 S N 1.414 117.178 115.700 0.107 0.000 2.472 595 S HA 0.187 4.659 4.470 0.002 0.000 0.191 595 S C -2.703 171.899 174.600 0.004 0.000 1.244 595 S CA -0.818 57.475 58.200 0.155 0.000 1.227 595 S CB 0.354 63.656 63.200 0.169 0.000 1.381 595 S HN -0.101 nan 8.310 nan 0.000 0.394 596 P HA 0.087 nan 4.420 nan 0.000 0.269 596 P C -0.408 176.874 177.300 -0.031 0.000 1.263 596 P CA -0.021 62.935 63.100 -0.239 0.000 0.813 596 P CB 0.117 31.198 31.700 -1.033 0.000 0.868 597 D N 4.286 124.633 120.400 -0.088 0.000 2.449 597 D HA 0.017 4.658 4.640 0.002 0.000 0.236 597 D C 0.668 176.861 176.300 -0.178 0.000 1.149 597 D CA -0.141 53.752 54.000 -0.179 0.000 0.878 597 D CB 1.050 41.681 40.800 -0.281 0.000 1.198 597 D HN 0.297 nan 8.370 nan 0.000 0.446 598 L N 1.055 122.090 121.223 -0.312 0.000 2.464 598 L HA 0.059 4.401 4.340 0.002 0.000 0.264 598 L C 0.884 177.408 176.870 -0.576 0.000 1.199 598 L CA -0.556 53.916 54.840 -0.614 0.000 0.818 598 L CB 0.124 41.725 42.059 -0.764 0.000 1.102 598 L HN 0.429 nan 8.230 nan 0.000 0.473 599 N N 0.390 118.729 118.700 -0.602 0.000 2.500 599 N HA 0.103 4.845 4.740 0.002 0.000 0.236 599 N C -0.246 174.969 175.510 -0.491 0.000 1.022 599 N CA -0.153 52.666 53.050 -0.385 0.000 0.935 599 N CB 0.419 38.788 38.487 -0.197 0.000 1.147 599 N HN 0.331 nan 8.380 nan 0.000 0.512 600 Y N 1.091 121.239 120.300 -0.254 0.000 2.471 600 Y HA 0.143 4.694 4.550 0.002 0.000 0.286 600 Y C 0.656 176.444 175.900 -0.187 0.000 1.188 600 Y CA -0.041 57.877 58.100 -0.304 0.000 1.286 600 Y CB 0.344 38.474 38.460 -0.549 0.000 1.072 600 Y HN 0.557 nan 8.280 nan 0.000 0.517 601 D N -0.871 119.510 120.400 -0.032 0.000 2.348 601 D HA -0.065 4.577 4.640 0.002 0.000 0.211 601 D C 0.347 176.629 176.300 -0.030 0.000 0.998 601 D CA 0.486 54.480 54.000 -0.011 0.000 0.873 601 D CB 0.001 40.801 40.800 0.000 0.000 0.925 601 D HN 0.086 nan 8.370 nan 0.000 0.524 602 N N 1.313 119.967 118.700 -0.076 0.000 2.426 602 N HA 0.076 4.817 4.740 0.002 0.000 0.257 602 N C -1.761 173.692 175.510 -0.094 0.000 1.002 602 N CA -1.792 51.197 53.050 -0.103 0.000 0.942 602 N CB 2.153 40.537 38.487 -0.171 0.000 1.112 602 N HN -0.153 nan 8.380 nan 0.000 0.499 603 P HA -0.169 nan 4.420 nan 0.000 0.219 603 P C 0.683 177.968 177.300 -0.024 0.000 1.146 603 P CA 1.308 64.382 63.100 -0.044 0.000 0.808 603 P CB 0.560 32.199 31.700 -0.102 0.000 0.779 604 Q N -0.253 119.480 119.800 -0.111 0.000 2.084 604 Q HA -0.078 4.263 4.340 0.002 0.000 0.202 604 Q C 2.351 178.102 176.000 -0.415 0.000 0.978 604 Q CA 1.239 56.942 55.803 -0.167 0.000 0.844 604 Q CB -0.713 27.968 28.738 -0.094 0.000 0.898 604 Q HN 0.151 nan 8.270 nan 0.000 0.426 605 V N 0.719 120.251 119.914 -0.637 0.000 2.427 605 V HA -0.240 3.882 4.120 0.002 0.000 0.248 605 V C 1.870 177.828 176.094 -0.226 0.000 1.051 605 V CA 1.721 63.545 62.300 -0.793 0.000 1.048 605 V CB -0.619 30.639 31.823 -0.942 0.000 0.666 605 V HN 0.311 nan 8.190 nan 0.000 0.456 606 F N 1.200 121.082 119.950 -0.114 0.000 2.031 606 F HA -0.212 4.316 4.527 0.002 0.000 0.295 606 F C 2.492 178.380 175.800 0.147 0.000 1.133 606 F CA 2.118 60.209 58.000 0.153 0.000 1.188 606 F CB -0.266 38.832 39.000 0.162 0.000 0.974 606 F HN 0.190 nan 8.300 nan 0.000 0.473 607 D N 0.308 121.023 120.400 0.526 0.000 2.126 607 D HA -0.267 4.374 4.640 0.002 0.000 0.190 607 D C 2.001 178.429 176.300 0.214 0.000 1.001 607 D CA 1.897 56.105 54.000 0.347 0.000 0.841 607 D CB -0.627 40.271 40.800 0.164 0.000 0.949 607 D HN 0.355 nan 8.370 nan 0.000 0.446 608 E N 0.123 120.377 120.200 0.090 0.000 2.086 608 E HA -0.194 4.157 4.350 0.002 0.000 0.200 608 E C 1.984 178.679 176.600 0.158 0.000 1.012 608 E CA 1.362 57.813 56.400 0.085 0.000 0.812 608 E CB -0.042 29.555 29.700 -0.172 0.000 0.743 608 E HN 0.133 nan 8.360 nan 0.000 0.453 609 M N -0.283 119.385 119.600 0.114 0.000 2.388 609 M HA 0.028 4.509 4.480 0.002 0.000 0.265 609 M C 1.999 178.420 176.300 0.201 0.000 1.088 609 M CA 0.983 56.347 55.300 0.107 0.000 1.134 609 M CB -0.606 32.026 32.600 0.053 0.000 1.384 609 M HN -0.057 nan 8.290 nan 0.000 0.447 610 K N 0.907 121.435 120.400 0.213 0.000 2.026 610 K HA -0.093 4.228 4.320 0.002 0.000 0.208 610 K C 2.168 178.789 176.600 0.034 0.000 1.048 610 K CA 1.359 57.653 56.287 0.011 0.000 0.929 610 K CB -0.266 32.318 32.500 0.140 0.000 0.713 610 K HN 0.176 nan 8.250 nan 0.000 0.439 611 R N 0.150 120.730 120.500 0.133 0.000 2.083 611 R HA -0.153 4.189 4.340 0.002 0.000 0.237 611 R C 2.131 178.557 176.300 0.211 0.000 1.137 611 R CA 1.610 57.815 56.100 0.175 0.000 0.951 611 R CB -0.579 29.849 30.300 0.213 0.000 0.851 611 R HN 0.247 nan 8.270 nan 0.000 0.434 612 L N 1.032 122.366 121.223 0.185 0.000 1.963 612 L HA -0.213 4.128 4.340 0.002 0.000 0.220 612 L C 2.301 179.222 176.870 0.086 0.000 1.076 612 L CA 1.857 56.750 54.840 0.088 0.000 0.772 612 L CB -0.990 40.996 42.059 -0.121 0.000 0.892 612 L HN 0.041 nan 8.230 nan 0.000 0.435 613 V N -0.148 119.733 119.914 -0.055 0.000 2.250 613 V HA -0.385 3.736 4.120 0.002 0.000 0.250 613 V C 2.692 178.851 176.094 0.109 0.000 1.060 613 V CA 2.338 64.518 62.300 -0.201 0.000 1.030 613 V CB -0.727 30.843 31.823 -0.421 0.000 0.643 613 V HN 0.526 nan 8.190 nan 0.000 0.445 614 L N -0.765 120.520 121.223 0.103 0.000 1.990 614 L HA -0.271 4.070 4.340 0.002 0.000 0.213 614 L C 2.603 179.620 176.870 0.245 0.000 1.072 614 L CA 2.322 57.263 54.840 0.168 0.000 0.755 614 L CB -0.954 41.188 42.059 0.139 0.000 0.889 614 L HN 0.492 nan 8.230 nan 0.000 0.432 615 H N 0.610 119.792 119.070 0.185 0.000 2.265 615 H HA -0.225 4.332 4.556 0.002 0.000 0.293 615 H C 2.100 177.580 175.328 0.253 0.000 1.089 615 H CA 2.117 58.299 56.048 0.222 0.000 1.244 615 H CB -0.406 29.509 29.762 0.254 0.000 1.355 615 H HN 0.167 nan 8.280 nan 0.000 0.485 616 L N -0.306 120.981 121.223 0.106 0.000 2.191 616 L HA -0.141 4.200 4.340 0.002 0.000 0.212 616 L C 2.671 179.696 176.870 0.257 0.000 1.103 616 L CA 0.726 55.670 54.840 0.172 0.000 0.769 616 L CB -0.346 41.999 42.059 0.477 0.000 0.908 616 L HN 0.328 nan 8.230 nan 0.000 0.438 617 L N -0.627 120.789 121.223 0.323 0.000 2.068 617 L HA -0.152 4.189 4.340 0.002 0.000 0.204 617 L C 2.197 179.171 176.870 0.174 0.000 1.076 617 L CA 1.016 56.025 54.840 0.283 0.000 0.753 617 L CB -0.425 41.836 42.059 0.337 0.000 0.910 617 L HN 0.285 nan 8.230 nan 0.000 0.439 618 D N -0.208 120.282 120.400 0.149 0.000 2.218 618 D HA -0.243 4.398 4.640 0.002 0.000 0.204 618 D C 2.048 178.405 176.300 0.095 0.000 0.976 618 D CA 1.152 55.223 54.000 0.119 0.000 0.853 618 D CB -0.046 40.831 40.800 0.128 0.000 0.939 618 D HN 0.298 nan 8.370 nan 0.000 0.481 619 M N -0.298 119.345 119.600 0.072 0.000 2.629 619 M HA -0.070 4.411 4.480 0.002 0.000 0.257 619 M C 1.079 177.421 176.300 0.071 0.000 1.071 619 M CA 1.405 56.748 55.300 0.070 0.000 1.077 619 M CB 0.109 32.757 32.600 0.080 0.000 1.423 619 M HN 0.199 nan 8.290 nan 0.000 0.508 620 G N -0.704 108.154 108.800 0.097 0.000 2.195 620 G HA2 -0.198 3.764 3.960 0.002 0.000 0.224 620 G HA3 -0.198 3.764 3.960 0.002 0.000 0.224 620 G C 0.025 175.021 174.900 0.160 0.000 0.990 620 G CA 0.005 45.182 45.100 0.129 0.000 0.639 620 G HN 0.320 nan 8.290 nan 0.000 0.514 621 V N 1.447 121.418 119.914 0.095 0.000 2.763 621 V HA 0.241 4.362 4.120 0.002 0.000 0.306 621 V C 1.363 177.461 176.094 0.007 0.000 1.059 621 V CA 1.438 63.752 62.300 0.024 0.000 1.138 621 V CB 1.182 32.985 31.823 -0.033 0.000 0.940 621 V HN 0.377 nan 8.190 nan 0.000 0.489 622 D N 1.786 122.174 120.400 -0.020 0.000 2.346 622 D HA 0.360 5.001 4.640 0.002 0.000 0.206 622 D C 0.703 176.903 176.300 -0.166 0.000 1.001 622 D CA 1.164 55.132 54.000 -0.054 0.000 0.871 622 D CB 0.456 41.249 40.800 -0.012 0.000 0.943 622 D HN 0.804 nan 8.370 nan 0.000 0.518 623 G N -0.928 107.683 108.800 -0.315 0.000 2.441 623 G HA2 0.469 4.430 3.960 0.002 0.000 0.294 623 G HA3 0.469 4.430 3.960 0.002 0.000 0.294 623 G C -1.860 172.663 174.900 -0.628 0.000 1.393 623 G CA -1.019 43.903 45.100 -0.297 0.000 0.796 623 G HN -0.014 nan 8.290 nan 0.000 0.494 624 F N -0.045 119.997 119.950 0.153 0.000 2.563 624 F HA 0.728 5.256 4.527 0.002 0.000 0.316 624 F C 0.315 175.985 175.800 -0.216 0.000 1.076 624 F CA -1.043 56.883 58.000 -0.123 0.000 0.921 624 F CB 2.468 41.169 39.000 -0.499 0.000 1.209 624 F HN 0.335 nan 8.300 nan 0.000 0.462 625 R N 3.019 123.407 120.500 -0.188 0.000 2.246 625 R HA 0.365 4.706 4.340 0.002 0.000 0.332 625 R C -1.853 174.344 176.300 -0.171 0.000 0.974 625 R CA -0.512 55.390 56.100 -0.329 0.000 0.837 625 R CB 0.114 29.858 30.300 -0.928 0.000 1.145 625 R HN 0.560 nan 8.270 nan 0.000 0.467 626 F N 2.952 122.900 119.950 -0.004 0.000 2.438 626 F HA 0.118 4.647 4.527 0.002 0.000 0.360 626 F C 1.001 176.855 175.800 0.089 0.000 1.118 626 F CA -0.316 57.751 58.000 0.112 0.000 1.164 626 F CB 0.617 39.659 39.000 0.070 0.000 1.131 626 F HN 0.488 nan 8.300 nan 0.000 0.527 627 D N 2.867 123.478 120.400 0.352 0.000 2.390 627 D HA 0.395 5.037 4.640 0.002 0.000 0.249 627 D C 0.532 177.041 176.300 0.348 0.000 1.144 627 D CA 0.260 54.456 54.000 0.326 0.000 0.880 627 D CB 0.833 41.902 40.800 0.449 0.000 1.182 627 D HN 0.854 nan 8.370 nan 0.000 0.451 628 A N 3.039 126.010 122.820 0.251 0.000 2.704 628 A HA -0.170 4.151 4.320 0.002 0.000 0.299 628 A C 1.513 179.243 177.584 0.243 0.000 1.507 628 A CA 1.110 53.331 52.037 0.308 0.000 0.776 628 A CB -2.119 17.198 19.000 0.529 0.000 1.027 628 A HN 0.896 nan 8.150 nan 0.000 0.475 629 A N -0.584 122.357 122.820 0.203 0.000 2.216 629 A HA 0.037 4.358 4.320 0.002 0.000 0.214 629 A C 1.830 179.528 177.584 0.189 0.000 1.160 629 A CA 1.853 54.075 52.037 0.309 0.000 0.725 629 A CB -0.254 18.674 19.000 -0.120 0.000 0.784 629 A HN 0.873 nan 8.150 nan 0.000 0.472 630 K N -0.570 119.753 120.400 -0.130 0.000 2.305 630 K HA -0.057 4.265 4.320 0.002 0.000 0.199 630 K C 0.256 176.601 176.600 -0.425 0.000 1.047 630 K CA 0.783 56.840 56.287 -0.383 0.000 0.976 630 K CB -0.057 32.072 32.500 -0.619 0.000 0.765 630 K HN 0.646 nan 8.250 nan 0.000 0.474 631 H N 0.209 119.282 119.070 0.004 0.000 2.490 631 H HA 0.152 4.709 4.556 0.002 0.000 0.285 631 H C 0.772 176.037 175.328 -0.106 0.000 1.127 631 H CA -0.243 55.758 56.048 -0.079 0.000 0.993 631 H CB 0.661 30.305 29.762 -0.197 0.000 1.653 631 H HN 0.158 nan 8.280 nan 0.000 0.557 632 M N 0.046 119.654 119.600 0.014 0.000 2.319 632 M HA 0.012 4.494 4.480 0.002 0.000 0.265 632 M C 0.666 176.809 176.300 -0.263 0.000 1.068 632 M CA 1.073 56.219 55.300 -0.256 0.000 1.118 632 M CB -0.068 32.115 32.600 -0.694 0.000 1.395 632 M HN 0.119 nan 8.290 nan 0.000 0.435 633 R N -0.330 120.124 120.500 -0.077 0.000 2.836 633 R HA 0.253 4.594 4.340 0.002 0.000 0.269 633 R C 0.228 176.562 176.300 0.057 0.000 1.010 633 R CA -0.507 55.579 56.100 -0.023 0.000 0.930 633 R CB 0.357 30.645 30.300 -0.019 0.000 1.218 633 R HN -0.027 nan 8.270 nan 0.000 0.473 634 D N -0.224 120.211 120.400 0.058 0.000 2.183 634 D HA -0.035 4.607 4.640 0.002 0.000 0.203 634 D C -0.071 176.276 176.300 0.078 0.000 0.969 634 D CA 1.384 55.427 54.000 0.071 0.000 0.842 634 D CB 0.183 41.022 40.800 0.066 0.000 0.957 634 D HN 0.324 nan 8.370 nan 0.000 0.484 635 T N -0.097 114.503 114.554 0.076 0.000 2.859 635 T HA 0.358 4.709 4.350 0.002 0.000 0.281 635 T C 1.373 176.132 174.700 0.098 0.000 1.005 635 T CA -0.653 61.493 62.100 0.078 0.000 1.025 635 T CB 1.861 70.767 68.868 0.064 0.000 0.977 635 T HN -0.075 nan 8.240 nan 0.000 0.458 636 I N 0.971 121.601 120.570 0.101 0.000 2.657 636 I HA -0.155 4.016 4.170 0.002 0.000 0.261 636 I C 2.033 178.205 176.117 0.092 0.000 1.212 636 I CA 1.187 62.565 61.300 0.130 0.000 1.453 636 I CB -0.166 37.904 38.000 0.117 0.000 1.092 636 I HN 0.599 nan 8.210 nan 0.000 0.452 637 E N 0.599 120.839 120.200 0.067 0.000 2.060 637 E HA -0.118 4.233 4.350 0.002 0.000 0.189 637 E C 2.170 178.814 176.600 0.073 0.000 0.974 637 E CA 0.733 57.159 56.400 0.044 0.000 0.808 637 E CB -0.116 29.609 29.700 0.041 0.000 0.768 637 E HN 0.412 nan 8.360 nan 0.000 0.453 638 Q N 0.219 120.072 119.800 0.088 0.000 2.135 638 Q HA -0.194 4.147 4.340 0.002 0.000 0.204 638 Q C 1.823 177.911 176.000 0.146 0.000 0.981 638 Q CA 1.387 57.251 55.803 0.103 0.000 0.856 638 Q CB -0.222 28.561 28.738 0.075 0.000 0.902 638 Q HN 0.170 nan 8.270 nan 0.000 0.425 639 N N -0.138 118.667 118.700 0.175 0.000 2.106 639 N HA -0.136 4.605 4.740 0.002 0.000 0.188 639 N C 1.632 177.370 175.510 0.379 0.000 1.029 639 N CA 1.115 54.343 53.050 0.295 0.000 0.848 639 N CB 0.098 38.835 38.487 0.418 0.000 1.007 639 N HN -0.008 nan 8.380 nan 0.000 0.423 640 V N 1.136 121.159 119.914 0.182 0.000 2.261 640 V HA -0.185 3.936 4.120 0.002 0.000 0.246 640 V C 2.516 178.640 176.094 0.050 0.000 1.047 640 V CA 1.397 63.700 62.300 0.005 0.000 1.015 640 V CB -0.574 31.107 31.823 -0.237 0.000 0.642 640 V HN 0.302 nan 8.190 nan 0.000 0.446 641 R N -0.409 120.149 120.500 0.096 0.000 2.115 641 R HA -0.232 4.109 4.340 0.002 0.000 0.239 641 R C 2.216 178.688 176.300 0.287 0.000 1.133 641 R CA 2.367 58.587 56.100 0.201 0.000 0.935 641 R CB -1.280 29.193 30.300 0.289 0.000 0.853 641 R HN 0.572 nan 8.270 nan 0.000 0.433 642 F N 0.048 120.065 119.950 0.112 0.000 2.027 642 F HA -0.281 4.247 4.527 0.002 0.000 0.297 642 F C 2.220 177.980 175.800 -0.067 0.000 1.129 642 F CA 1.627 59.618 58.000 -0.014 0.000 1.195 642 F CB -1.132 37.655 39.000 -0.355 0.000 0.960 642 F HN 0.057 nan 8.300 nan 0.000 0.485 643 W N 1.066 121.922 121.300 -0.740 0.000 2.321 643 W HA -0.242 4.419 4.660 0.002 0.000 0.306 643 W C 2.794 178.900 176.519 -0.687 0.000 1.217 643 W CA 1.617 58.394 57.345 -0.947 0.000 1.257 643 W CB -0.463 28.620 29.460 -0.629 0.000 1.145 643 W HN 0.086 nan 8.180 nan 0.000 0.509 644 K N -0.380 119.862 120.400 -0.263 0.000 2.032 644 K HA -0.249 4.072 4.320 0.002 0.000 0.209 644 K C 1.751 178.097 176.600 -0.424 0.000 1.048 644 K CA 1.849 57.903 56.287 -0.388 0.000 0.927 644 K CB -0.727 31.483 32.500 -0.482 0.000 0.712 644 K HN 0.144 nan 8.250 nan 0.000 0.441 645 Y N -0.419 119.839 120.300 -0.069 0.000 2.263 645 Y HA -0.108 4.444 4.550 0.002 0.000 0.292 645 Y C 2.095 178.061 175.900 0.110 0.000 1.130 645 Y CA 0.969 59.089 58.100 0.033 0.000 1.179 645 Y CB -0.495 38.030 38.460 0.108 0.000 0.998 645 Y HN 0.105 nan 8.280 nan 0.000 0.532 646 F N 0.417 120.271 119.950 -0.161 0.000 2.075 646 F HA -0.188 4.340 4.527 0.002 0.000 0.297 646 F C 1.621 177.242 175.800 -0.298 0.000 1.113 646 F CA 1.702 59.446 58.000 -0.426 0.000 1.218 646 F CB -0.532 37.736 39.000 -1.219 0.000 0.984 646 F HN -0.101 nan 8.300 nan 0.000 0.472 647 L N 0.153 121.168 121.223 -0.346 0.000 2.591 647 L HA 0.003 4.345 4.340 0.002 0.000 0.228 647 L C 2.341 179.093 176.870 -0.197 0.000 1.133 647 L CA 0.642 55.249 54.840 -0.388 0.000 0.880 647 L CB -0.853 40.952 42.059 -0.423 0.000 1.033 647 L HN 0.231 nan 8.230 nan 0.000 0.450 648 S N 0.721 116.334 115.700 -0.146 0.000 2.407 648 S HA -0.252 4.219 4.470 0.002 0.000 0.235 648 S C 1.056 175.637 174.600 -0.032 0.000 1.036 648 S CA 1.854 60.004 58.200 -0.083 0.000 1.013 648 S CB -0.500 62.675 63.200 -0.042 0.000 0.820 648 S HN 0.711 nan 8.310 nan 0.000 0.476 649 D N -0.078 120.305 120.400 -0.028 0.000 2.650 649 D HA 0.406 5.048 4.640 0.002 0.000 0.265 649 D C -0.038 176.281 176.300 0.033 0.000 1.339 649 D CA -0.494 53.511 54.000 0.008 0.000 0.816 649 D CB -0.129 40.678 40.800 0.012 0.000 1.091 649 D HN 0.413 nan 8.370 nan 0.000 0.483 650 L N -0.608 120.651 121.223 0.062 0.000 2.313 650 L HA 0.623 4.964 4.340 0.002 0.000 0.268 650 L C -0.137 176.939 176.870 0.344 0.000 1.010 650 L CA -1.303 53.646 54.840 0.181 0.000 0.814 650 L CB 1.817 43.936 42.059 0.100 0.000 1.304 650 L HN -0.112 nan 8.230 nan 0.000 0.441 651 K N 0.074 120.692 120.400 0.363 0.000 2.464 651 K HA 0.791 5.112 4.320 0.002 0.000 0.253 651 K C -0.735 175.836 176.600 -0.047 0.000 0.933 651 K CA -0.186 56.189 56.287 0.147 0.000 0.801 651 K CB 2.281 34.822 32.500 0.067 0.000 1.271 651 K HN 0.844 nan 8.250 nan 0.000 0.430 652 G N 2.124 110.631 108.800 -0.489 0.000 2.369 652 G HA2 0.072 4.033 3.960 0.002 0.000 0.307 652 G HA3 0.072 4.033 3.960 0.002 0.000 0.307 652 G C -1.266 173.052 174.900 -0.970 0.000 1.327 652 G CA -1.067 43.666 45.100 -0.612 0.000 0.963 652 G HN 0.530 nan 8.290 nan 0.000 0.590 653 I N 1.164 121.363 120.570 -0.618 0.000 2.389 653 I HA 0.234 4.405 4.170 0.002 0.000 0.295 653 I C -0.289 175.653 176.117 -0.291 0.000 1.117 653 I CA 0.345 61.295 61.300 -0.582 0.000 1.317 653 I CB -0.310 37.235 38.000 -0.759 0.000 1.431 653 I HN 0.244 nan 8.210 nan 0.000 0.521 654 F N 7.053 127.122 119.950 0.198 0.000 2.329 654 F HA 0.263 4.791 4.527 0.002 0.000 0.362 654 F C 0.111 176.121 175.800 0.350 0.000 1.113 654 F CA -1.014 57.232 58.000 0.410 0.000 1.212 654 F CB 0.803 40.080 39.000 0.462 0.000 1.509 654 F HN 0.365 nan 8.300 nan 0.000 0.546 655 L N 3.948 125.350 121.223 0.299 0.000 2.295 655 L HA 0.589 4.930 4.340 0.002 0.000 0.288 655 L C 0.121 176.937 176.870 -0.090 0.000 1.079 655 L CA -0.236 54.619 54.840 0.025 0.000 0.830 655 L CB 0.003 41.951 42.059 -0.186 0.000 1.200 655 L HN 0.487 nan 8.230 nan 0.000 0.438 656 A N 4.665 127.196 122.820 -0.481 0.000 2.316 656 A HA 0.459 4.780 4.320 0.002 0.000 0.284 656 A C -0.100 177.170 177.584 -0.523 0.000 1.115 656 A CA -0.529 50.983 52.037 -0.875 0.000 0.812 656 A CB 0.399 17.948 19.000 -2.418 0.000 1.064 656 A HN 0.720 nan 8.150 nan 0.000 0.489 657 E N 2.282 122.273 120.200 -0.348 0.000 2.101 657 E HA 0.502 4.853 4.350 0.002 0.000 0.260 657 E C -1.599 174.923 176.600 -0.131 0.000 0.897 657 E CA -0.125 56.190 56.400 -0.141 0.000 0.744 657 E CB 0.432 30.119 29.700 -0.022 0.000 1.140 657 E HN 0.574 nan 8.360 nan 0.000 0.419 658 I N 4.403 124.907 120.570 -0.110 0.000 2.468 658 I HA 0.190 4.361 4.170 0.002 0.000 0.284 658 I C -0.573 175.500 176.117 -0.072 0.000 1.038 658 I CA -0.812 60.382 61.300 -0.176 0.000 1.083 658 I CB 1.259 39.052 38.000 -0.344 0.000 1.223 658 I HN 0.506 nan 8.210 nan 0.000 0.443 659 W N 8.067 129.112 121.300 -0.424 0.000 1.912 659 W HA 0.676 5.337 4.660 0.002 0.000 0.399 659 W C -0.378 175.914 176.519 -0.379 0.000 0.800 659 W CA -0.527 56.409 57.345 -0.682 0.000 1.593 659 W CB 0.608 29.526 29.460 -0.904 0.000 1.769 659 W HN 0.539 nan 8.180 nan 0.000 0.281 660 A N 1.625 124.470 122.820 0.042 0.000 2.588 660 A HA 0.613 4.934 4.320 0.002 0.000 0.290 660 A C -0.265 177.360 177.584 0.067 0.000 1.136 660 A CA -0.392 51.671 52.037 0.043 0.000 0.681 660 A CB 0.349 19.349 19.000 -0.001 0.000 1.282 660 A HN 0.314 nan 8.150 nan 0.000 0.421 661 E N -0.315 119.921 120.200 0.059 0.000 2.467 661 E HA 0.381 4.733 4.350 0.002 0.000 0.264 661 E C 1.320 177.959 176.600 0.064 0.000 1.020 661 E CA 0.570 57.006 56.400 0.061 0.000 0.945 661 E CB -0.123 29.608 29.700 0.051 0.000 0.942 661 E HN 2.210 nan 8.360 nan 0.000 0.449 662 A N 2.086 124.947 122.820 0.069 0.000 1.997 662 A HA -0.062 4.259 4.320 0.002 0.000 0.221 662 A C 2.586 180.216 177.584 0.076 0.000 1.172 662 A CA 3.308 55.391 52.037 0.077 0.000 0.645 662 A CB -0.996 18.047 19.000 0.072 0.000 0.813 662 A HN 1.382 nan 8.150 nan 0.000 0.454 663 R N -0.664 119.876 120.500 0.066 0.000 2.117 663 R HA -0.052 4.290 4.340 0.002 0.000 0.243 663 R C 2.169 178.513 176.300 0.073 0.000 1.143 663 R CA 2.156 58.295 56.100 0.064 0.000 0.968 663 R CB -1.101 29.231 30.300 0.053 0.000 0.863 663 R HN 0.749 nan 8.270 nan 0.000 0.444 664 M N -0.182 119.465 119.600 0.077 0.000 2.287 664 M HA -0.015 4.466 4.480 0.002 0.000 0.266 664 M C 2.058 178.439 176.300 0.135 0.000 1.079 664 M CA 1.280 56.648 55.300 0.113 0.000 1.146 664 M CB 0.241 32.889 32.600 0.080 0.000 1.374 664 M HN 0.203 nan 8.290 nan 0.000 0.435 665 V N 0.939 120.881 119.914 0.047 0.000 2.490 665 V HA -0.268 3.853 4.120 0.002 0.000 0.250 665 V C 1.743 177.798 176.094 -0.065 0.000 1.061 665 V CA 1.795 64.078 62.300 -0.029 0.000 1.064 665 V CB -0.907 30.918 31.823 0.004 0.000 0.670 665 V HN 0.467 nan 8.190 nan 0.000 0.461 666 D N 0.055 120.470 120.400 0.025 0.000 2.117 666 D HA -0.153 4.488 4.640 0.002 0.000 0.198 666 D C 2.198 178.487 176.300 -0.018 0.000 0.982 666 D CA 1.254 55.272 54.000 0.029 0.000 0.828 666 D CB -0.098 40.766 40.800 0.107 0.000 0.967 666 D HN 0.569 nan 8.370 nan 0.000 0.464 667 E N -0.275 119.941 120.200 0.028 0.000 2.118 667 E HA -0.185 4.166 4.350 0.002 0.000 0.195 667 E C 1.756 178.291 176.600 -0.109 0.000 0.992 667 E CA 0.997 57.373 56.400 -0.039 0.000 0.804 667 E CB -0.102 29.560 29.700 -0.064 0.000 0.741 667 E HN 0.482 nan 8.360 nan 0.000 0.458 668 H N -0.753 118.274 119.070 -0.072 0.000 2.525 668 H HA 0.126 4.683 4.556 0.002 0.000 0.275 668 H C 2.024 177.295 175.328 -0.095 0.000 0.984 668 H CA 0.600 56.639 56.048 -0.014 0.000 1.264 668 H CB -0.343 29.465 29.762 0.077 0.000 1.432 668 H HN 0.205 nan 8.280 nan 0.000 0.549 669 G N 1.393 110.024 108.800 -0.281 0.000 2.766 669 G HA2 -0.444 3.518 3.960 0.002 0.000 0.222 669 G HA3 -0.444 3.518 3.960 0.002 0.000 0.222 669 G C 1.731 176.444 174.900 -0.312 0.000 1.225 669 G CA 1.354 45.931 45.100 -0.871 0.000 0.784 669 G HN 0.392 nan 8.290 nan 0.000 0.631 670 R N 0.318 120.761 120.500 -0.096 0.000 2.133 670 R HA -0.093 4.248 4.340 0.002 0.000 0.247 670 R C 2.674 178.968 176.300 -0.010 0.000 1.151 670 R CA 1.669 57.777 56.100 0.014 0.000 0.971 670 R CB -0.360 29.941 30.300 0.002 0.000 0.866 670 R HN 0.549 nan 8.270 nan 0.000 0.447 671 I N -0.445 120.090 120.570 -0.058 0.000 2.252 671 I HA -0.240 3.931 4.170 0.002 0.000 0.245 671 I C 1.622 177.641 176.117 -0.163 0.000 1.102 671 I CA 1.270 62.471 61.300 -0.164 0.000 1.385 671 I CB -0.274 37.534 38.000 -0.320 0.000 1.064 671 I HN 0.100 nan 8.210 nan 0.000 0.414 672 F N 0.250 120.154 119.950 -0.076 0.000 2.262 672 F HA 0.198 4.726 4.527 0.002 0.000 0.292 672 F C 2.168 178.045 175.800 0.128 0.000 1.081 672 F CA 1.068 59.083 58.000 0.026 0.000 1.355 672 F CB -0.557 38.386 39.000 -0.094 0.000 1.069 672 F HN 0.184 nan 8.300 nan 0.000 0.506 673 G N -1.128 107.818 108.800 0.244 0.000 2.284 673 G HA2 -0.280 3.681 3.960 0.002 0.000 0.230 673 G HA3 -0.280 3.681 3.960 0.002 0.000 0.230 673 G C -0.163 174.691 174.900 -0.076 0.000 1.021 673 G CA -0.133 45.009 45.100 0.069 0.000 0.619 673 G HN 0.317 nan 8.290 nan 0.000 0.510 674 Y N 0.379 120.769 120.300 0.150 0.000 2.361 674 Y HA 0.806 5.358 4.550 0.002 0.000 0.337 674 Y C 0.102 176.000 175.900 -0.002 0.000 0.965 674 Y CA -1.020 57.126 58.100 0.077 0.000 1.091 674 Y CB 1.845 40.293 38.460 -0.020 0.000 1.182 674 Y HN 0.050 nan 8.280 nan 0.000 0.450 675 M N 4.529 124.236 119.600 0.178 0.000 2.326 675 M HA 0.372 4.853 4.480 0.002 0.000 0.306 675 M C -0.977 175.317 176.300 -0.009 0.000 1.054 675 M CA -0.824 54.463 55.300 -0.022 0.000 0.922 675 M CB 2.111 34.698 32.600 -0.022 0.000 1.632 675 M HN 0.574 nan 8.290 nan 0.000 0.436 676 L N 2.884 124.022 121.223 -0.141 0.000 2.410 676 L HA 0.206 4.548 4.340 0.002 0.000 0.273 676 L C 0.744 177.527 176.870 -0.146 0.000 1.144 676 L CA 0.086 54.800 54.840 -0.209 0.000 0.863 676 L CB 0.160 41.939 42.059 -0.466 0.000 1.140 676 L HN 0.721 nan 8.230 nan 0.000 0.463 677 N N 2.901 121.559 118.700 -0.069 0.000 2.645 677 N HA 0.151 4.892 4.740 0.002 0.000 0.233 677 N C 0.520 175.971 175.510 -0.098 0.000 1.058 677 N CA -0.394 52.635 53.050 -0.035 0.000 0.942 677 N CB 0.467 38.926 38.487 -0.047 0.000 1.210 677 N HN 0.439 nan 8.380 nan 0.000 0.512 678 F N 1.073 121.029 119.950 0.009 0.000 2.293 678 F HA -0.088 4.440 4.527 0.002 0.000 0.297 678 F C 2.317 178.061 175.800 -0.093 0.000 1.089 678 F CA 0.382 58.339 58.000 -0.072 0.000 1.377 678 F CB -0.049 38.770 39.000 -0.301 0.000 1.051 678 F HN 0.500 nan 8.300 nan 0.000 0.511 679 D N 0.363 120.841 120.400 0.130 0.000 2.120 679 D HA -0.180 4.462 4.640 0.002 0.000 0.191 679 D C 1.881 178.190 176.300 0.015 0.000 0.994 679 D CA 2.331 56.376 54.000 0.074 0.000 0.838 679 D CB -0.184 40.653 40.800 0.062 0.000 0.976 679 D HN 0.192 nan 8.370 nan 0.000 0.447 680 T N -0.170 114.357 114.554 -0.046 0.000 2.904 680 T HA -0.046 4.305 4.350 0.002 0.000 0.267 680 T C 2.226 176.813 174.700 -0.189 0.000 1.059 680 T CA 0.934 62.979 62.100 -0.092 0.000 1.137 680 T CB -0.153 68.651 68.868 -0.107 0.000 0.879 680 T HN 0.025 nan 8.240 nan 0.000 0.467 681 S N 0.374 115.876 115.700 -0.331 0.000 2.382 681 S HA -0.157 4.314 4.470 0.002 0.000 0.228 681 S C 1.917 176.247 174.600 -0.450 0.000 1.027 681 S CA 0.904 58.730 58.200 -0.623 0.000 0.991 681 S CB -0.386 61.949 63.200 -1.442 0.000 0.823 681 S HN 0.577 nan 8.310 nan 0.000 0.469 682 H N 0.191 119.072 119.070 -0.315 0.000 2.403 682 H HA 0.038 4.596 4.556 0.002 0.000 0.298 682 H C 2.129 177.365 175.328 -0.152 0.000 1.059 682 H CA 1.219 57.143 56.048 -0.206 0.000 1.363 682 H CB -0.452 29.303 29.762 -0.012 0.000 1.410 682 H HN 0.386 nan 8.280 nan 0.000 0.528 683 C N 0.715 120.077 119.300 0.103 0.000 2.446 683 C HA -0.053 4.408 4.460 0.002 0.000 0.277 683 C C 3.031 178.017 174.990 -0.006 0.000 1.275 683 C CA 0.509 59.587 59.018 0.099 0.000 1.727 683 C CB -1.004 26.773 27.740 0.061 0.000 2.010 683 C HN 0.511 nan 8.230 nan 0.000 0.486 684 I N 0.909 121.414 120.570 -0.108 0.000 2.335 684 I HA -0.236 3.935 4.170 0.002 0.000 0.251 684 I C 2.471 178.502 176.117 -0.143 0.000 1.129 684 I CA 1.535 62.754 61.300 -0.135 0.000 1.402 684 I CB -0.473 37.409 38.000 -0.197 0.000 1.069 684 I HN 0.469 nan 8.210 nan 0.000 0.424 685 K N 0.305 120.540 120.400 -0.275 0.000 2.098 685 K HA -0.119 4.202 4.320 0.002 0.000 0.203 685 K C 2.045 178.631 176.600 -0.023 0.000 1.051 685 K CA 0.855 56.881 56.287 -0.435 0.000 0.957 685 K CB -0.073 31.610 32.500 -1.360 0.000 0.738 685 K HN 0.281 nan 8.250 nan 0.000 0.447 686 E N 0.883 121.168 120.200 0.141 0.000 2.107 686 E HA -0.102 4.249 4.350 0.002 0.000 0.191 686 E C 1.902 178.789 176.600 0.479 0.000 0.982 686 E CA 0.662 57.491 56.400 0.714 0.000 0.809 686 E CB 0.069 30.195 29.700 0.710 0.000 0.756 686 E HN 0.261 nan 8.360 nan 0.000 0.459 687 A N 0.484 123.448 122.820 0.240 0.000 1.972 687 A HA -0.118 4.203 4.320 0.002 0.000 0.219 687 A C 2.313 179.968 177.584 0.119 0.000 1.169 687 A CA 1.091 53.209 52.037 0.136 0.000 0.635 687 A CB -0.419 18.621 19.000 0.067 0.000 0.810 687 A HN 0.204 nan 8.150 nan 0.000 0.446 688 V N -2.092 117.892 119.914 0.117 0.000 2.379 688 V HA -0.204 3.917 4.120 0.002 0.000 0.245 688 V C 2.171 178.313 176.094 0.080 0.000 1.044 688 V CA 1.720 64.029 62.300 0.015 0.000 1.036 688 V CB -0.794 30.922 31.823 -0.178 0.000 0.664 688 V HN 0.922 nan 8.190 nan 0.000 0.453 689 W N 1.659 123.022 121.300 0.105 0.000 2.425 689 W HA -0.117 4.545 4.660 0.002 0.000 0.277 689 W C 1.962 178.566 176.519 0.142 0.000 1.231 689 W CA 1.283 58.761 57.345 0.221 0.000 1.248 689 W CB -0.013 29.756 29.460 0.515 0.000 1.117 689 W HN 0.121 nan 8.180 nan 0.000 0.568 690 K N 0.300 120.666 120.400 -0.056 0.000 2.358 690 K HA 0.033 4.355 4.320 0.002 0.000 0.197 690 K C 0.185 176.741 176.600 -0.073 0.000 1.025 690 K CA 0.458 56.602 56.287 -0.238 0.000 1.104 690 K CB 0.097 32.451 32.500 -0.243 0.000 0.855 690 K HN 0.068 nan 8.250 nan 0.000 0.531 691 E N 1.608 121.820 120.200 0.020 0.000 2.328 691 E HA -0.230 4.121 4.350 0.002 0.000 0.233 691 E C -0.488 176.135 176.600 0.038 0.000 1.219 691 E CA 0.364 56.804 56.400 0.067 0.000 0.717 691 E CB -1.612 28.141 29.700 0.088 0.000 1.210 691 E HN 0.274 nan 8.360 nan 0.000 0.381 692 N N 0.701 119.416 118.700 0.024 0.000 2.727 692 N HA 0.035 4.776 4.740 0.002 0.000 0.252 692 N C 0.824 176.341 175.510 0.012 0.000 1.283 692 N CA 0.573 53.630 53.050 0.010 0.000 0.782 692 N CB 0.880 39.357 38.487 -0.017 0.000 1.199 692 N HN 0.154 nan 8.380 nan 0.000 0.520 693 T N -0.736 113.824 114.554 0.010 0.000 2.932 693 T HA -0.248 4.103 4.350 0.002 0.000 0.269 693 T C 1.738 176.412 174.700 -0.042 0.000 1.131 693 T CA 0.995 63.089 62.100 -0.011 0.000 1.107 693 T CB 0.037 68.883 68.868 -0.036 0.000 0.824 693 T HN 0.503 nan 8.240 nan 0.000 0.552 694 R N 1.259 121.736 120.500 -0.038 0.000 2.132 694 R HA -0.168 4.174 4.340 0.002 0.000 0.233 694 R C 2.586 178.862 176.300 -0.039 0.000 1.125 694 R CA 2.719 58.789 56.100 -0.050 0.000 0.914 694 R CB -0.935 29.347 30.300 -0.029 0.000 0.845 694 R HN 0.500 nan 8.270 nan 0.000 0.431 695 V N -0.069 119.845 119.914 0.000 0.000 2.392 695 V HA -0.217 3.905 4.120 0.002 0.000 0.249 695 V C 2.346 178.450 176.094 0.016 0.000 1.059 695 V CA 1.865 64.179 62.300 0.024 0.000 1.051 695 V CB -1.057 30.810 31.823 0.074 0.000 0.658 695 V HN 0.393 nan 8.190 nan 0.000 0.455 696 L N 0.405 121.634 121.223 0.011 0.000 2.017 696 L HA -0.056 4.285 4.340 0.002 0.000 0.208 696 L C 2.344 179.208 176.870 -0.010 0.000 1.073 696 L CA 1.950 56.795 54.840 0.008 0.000 0.745 696 L CB -0.613 41.455 42.059 0.014 0.000 0.894 696 L HN 0.291 nan 8.230 nan 0.000 0.432 697 I N -0.476 120.043 120.570 -0.084 0.000 2.179 697 I HA -0.283 3.888 4.170 0.002 0.000 0.242 697 I C 2.335 178.371 176.117 -0.134 0.000 1.088 697 I CA 1.521 62.688 61.300 -0.223 0.000 1.357 697 I CB -0.440 37.291 38.000 -0.448 0.000 1.051 697 I HN 0.333 nan 8.210 nan 0.000 0.409 698 E N 0.104 120.250 120.200 -0.090 0.000 2.204 698 E HA -0.200 4.151 4.350 0.002 0.000 0.195 698 E C 2.231 178.829 176.600 -0.004 0.000 0.990 698 E CA 1.360 57.735 56.400 -0.042 0.000 0.821 698 E CB -0.104 29.579 29.700 -0.028 0.000 0.750 698 E HN 0.323 nan 8.360 nan 0.000 0.477 699 S N 0.461 116.163 115.700 0.003 0.000 2.362 699 S HA -0.048 4.423 4.470 0.002 0.000 0.221 699 S C 1.968 176.579 174.600 0.019 0.000 1.032 699 S CA 0.487 58.696 58.200 0.015 0.000 0.973 699 S CB -0.069 63.139 63.200 0.014 0.000 0.849 699 S HN 0.164 nan 8.310 nan 0.000 0.465 700 I N 1.168 121.763 120.570 0.041 0.000 2.286 700 I HA -0.163 4.008 4.170 0.002 0.000 0.248 700 I C 2.622 178.782 176.117 0.071 0.000 1.115 700 I CA 1.503 62.836 61.300 0.056 0.000 1.392 700 I CB -0.420 37.681 38.000 0.168 0.000 1.065 700 I HN 0.410 nan 8.210 nan 0.000 0.418 701 E N 0.930 121.200 120.200 0.117 0.000 2.047 701 E HA -0.234 4.117 4.350 0.002 0.000 0.191 701 E C 2.385 179.012 176.600 0.045 0.000 0.987 701 E CA 0.947 57.412 56.400 0.108 0.000 0.799 701 E CB 0.010 29.769 29.700 0.099 0.000 0.752 701 E HN 0.227 nan 8.360 nan 0.000 0.449 702 R N -0.507 120.013 120.500 0.033 0.000 2.081 702 R HA -0.086 4.256 4.340 0.002 0.000 0.235 702 R C 1.351 177.667 176.300 0.025 0.000 1.131 702 R CA 1.626 57.743 56.100 0.028 0.000 0.960 702 R CB -0.036 30.280 30.300 0.027 0.000 0.856 702 R HN 0.176 nan 8.270 nan 0.000 0.436 703 A N -1.014 121.814 122.820 0.012 0.000 2.551 703 A HA 0.251 4.572 4.320 0.002 0.000 0.252 703 A C 1.081 178.639 177.584 -0.044 0.000 1.199 703 A CA -0.328 51.715 52.037 0.009 0.000 0.972 703 A CB 1.030 20.045 19.000 0.025 0.000 1.153 703 A HN 0.169 nan 8.150 nan 0.000 0.559 704 V N 0.021 119.891 119.914 -0.072 0.000 3.151 704 V HA 0.244 4.365 4.120 0.002 0.000 0.241 704 V C 0.785 176.782 176.094 -0.161 0.000 1.173 704 V CA 0.253 62.470 62.300 -0.137 0.000 1.154 704 V CB -0.121 31.614 31.823 -0.147 0.000 0.898 704 V HN 0.428 nan 8.190 nan 0.000 0.473 705 I N 2.058 122.558 120.570 -0.116 0.000 2.618 705 I HA 0.324 4.495 4.170 0.002 0.000 0.284 705 I C 0.918 176.972 176.117 -0.105 0.000 1.146 705 I CA 0.456 61.685 61.300 -0.118 0.000 1.425 705 I CB 0.278 38.238 38.000 -0.066 0.000 1.383 705 I HN 0.325 nan 8.210 nan 0.000 0.562 706 A N 5.289 128.034 122.820 -0.125 0.000 1.786 706 A HA -0.157 4.164 4.320 0.002 0.000 0.237 706 A C -0.278 177.241 177.584 -0.108 0.000 1.309 706 A CA 0.691 52.665 52.037 -0.104 0.000 0.713 706 A CB -0.991 17.974 19.000 -0.058 0.000 1.194 706 A HN 0.609 nan 8.150 nan 0.000 0.252 707 K N 1.505 121.796 120.400 -0.181 0.000 2.469 707 K HA 0.403 4.724 4.320 0.002 0.000 0.254 707 K C -0.284 176.185 176.600 -0.218 0.000 0.939 707 K CA -0.428 55.713 56.287 -0.243 0.000 0.812 707 K CB 1.741 33.877 32.500 -0.608 0.000 1.301 707 K HN 0.639 nan 8.250 nan 0.000 0.433 708 D N 1.594 121.990 120.400 -0.007 0.000 2.881 708 D HA 0.106 4.748 4.640 0.002 0.000 0.240 708 D C -0.148 176.251 176.300 0.165 0.000 1.249 708 D CA -0.137 53.897 54.000 0.057 0.000 0.839 708 D CB -0.584 40.275 40.800 0.098 0.000 1.042 708 D HN 0.492 nan 8.370 nan 0.000 0.475 709 Y N -3.451 116.787 120.300 -0.102 0.000 2.765 709 Y HA 0.347 4.899 4.550 0.002 0.000 0.350 709 Y C -2.080 173.711 175.900 -0.180 0.000 1.196 709 Y CA -1.479 56.531 58.100 -0.149 0.000 1.119 709 Y CB 0.331 38.736 38.460 -0.091 0.000 1.368 709 Y HN -0.198 nan 8.280 nan 0.000 0.463 710 L N 3.449 124.490 121.223 -0.304 0.000 2.278 710 L HA 0.491 4.833 4.340 0.002 0.000 0.287 710 L C -2.475 174.320 176.870 -0.125 0.000 1.072 710 L CA -1.674 52.975 54.840 -0.318 0.000 0.819 710 L CB 1.052 42.896 42.059 -0.358 0.000 1.176 710 L HN 0.372 nan 8.230 nan 0.000 0.435 711 P HA 0.074 nan 4.420 nan 0.000 0.276 711 P C -0.768 176.525 177.300 -0.013 0.000 1.253 711 P CA -0.207 62.866 63.100 -0.045 0.000 0.766 711 P CB 0.958 32.580 31.700 -0.130 0.000 0.845 712 V N 4.980 124.924 119.914 0.049 0.000 2.368 712 V HA 0.204 4.325 4.120 0.002 0.000 0.266 712 V C 0.321 176.445 176.094 0.051 0.000 1.045 712 V CA -0.457 61.888 62.300 0.075 0.000 0.899 712 V CB 0.236 32.133 31.823 0.124 0.000 1.006 712 V HN 0.468 nan 8.190 nan 0.000 0.470 713 N N 5.714 124.398 118.700 -0.027 0.000 2.426 713 N HA 0.470 5.211 4.740 0.002 0.000 0.257 713 N C -0.648 174.798 175.510 -0.106 0.000 1.002 713 N CA -0.209 52.751 53.050 -0.150 0.000 0.942 713 N CB 1.731 40.074 38.487 -0.240 0.000 1.112 713 N HN 0.620 nan 8.380 nan 0.000 0.499 714 F N -1.246 118.583 119.950 -0.203 0.000 2.470 714 F HA 0.487 5.015 4.527 0.002 0.000 0.329 714 F C 1.772 177.489 175.800 -0.139 0.000 1.072 714 F CA -1.067 56.842 58.000 -0.152 0.000 0.989 714 F CB 0.157 39.072 39.000 -0.142 0.000 1.193 714 F HN 0.323 nan 8.300 nan 0.000 0.481 715 T N -1.400 113.188 114.554 0.057 0.000 2.777 715 T HA 0.218 4.569 4.350 0.002 0.000 0.266 715 T C 0.610 175.330 174.700 0.034 0.000 1.040 715 T CA 1.214 63.322 62.100 0.013 0.000 1.141 715 T CB -0.713 68.232 68.868 0.130 0.000 0.868 715 T HN 1.069 nan 8.240 nan 0.000 0.444 716 S N 0.662 116.539 115.700 0.295 0.000 2.682 716 S HA 0.527 4.999 4.470 0.002 0.000 0.280 716 S C -1.737 172.989 174.600 0.211 0.000 1.207 716 S CA -0.572 57.831 58.200 0.339 0.000 0.987 716 S CB 1.157 64.487 63.200 0.216 0.000 1.263 716 S HN 0.923 nan 8.310 nan 0.000 0.494 717 N N -1.090 117.535 118.700 -0.125 0.000 3.308 717 N HA 0.317 5.059 4.740 0.002 0.000 0.276 717 N C 0.096 175.232 175.510 -0.623 0.000 1.533 717 N CA -0.252 52.334 53.050 -0.774 0.000 0.878 717 N CB -0.331 37.831 38.487 -0.541 0.000 1.566 717 N HN 0.865 nan 8.380 nan 0.000 0.546 718 H N -2.089 116.538 119.070 -0.738 0.000 2.555 718 H HA 0.231 4.788 4.556 0.002 0.000 0.269 718 H C -0.648 174.757 175.328 0.129 0.000 0.988 718 H CA 0.597 56.587 56.048 -0.097 0.000 1.178 718 H CB -0.258 29.515 29.762 0.020 0.000 1.373 718 H HN 0.535 nan 8.280 nan 0.000 0.588 719 D N 0.781 120.918 120.400 -0.438 0.000 2.342 719 D HA 0.183 4.824 4.640 0.002 0.000 0.221 719 D C 0.717 176.528 176.300 -0.816 0.000 1.101 719 D CA 0.168 53.904 54.000 -0.440 0.000 0.837 719 D CB 0.360 41.048 40.800 -0.187 0.000 0.938 719 D HN 0.570 nan 8.370 nan 0.000 0.508 720 M N -3.335 115.935 119.600 -0.550 0.000 2.949 720 M HA 0.428 4.910 4.480 0.002 0.000 0.270 720 M C -0.483 175.840 176.300 0.038 0.000 1.221 720 M CA -0.971 54.106 55.300 -0.372 0.000 0.818 720 M CB 1.314 33.893 32.600 -0.035 0.000 1.635 720 M HN -0.448 nan 8.290 nan 0.000 0.492 721 S N 0.387 116.153 115.700 0.110 0.000 2.587 721 S HA 0.321 4.792 4.470 0.002 0.000 0.260 721 S C 0.080 174.729 174.600 0.081 0.000 1.353 721 S CA -0.522 57.735 58.200 0.095 0.000 0.995 721 S CB 0.295 63.489 63.200 -0.010 0.000 0.912 721 S HN 0.496 nan 8.310 nan 0.000 0.568 722 R N -0.130 120.388 120.500 0.030 0.000 2.546 722 R HA 0.248 4.590 4.340 0.002 0.000 0.266 722 R C 1.437 177.722 176.300 -0.025 0.000 1.086 722 R CA -0.756 55.375 56.100 0.053 0.000 1.160 722 R CB 0.058 30.355 30.300 -0.004 0.000 1.138 722 R HN 0.426 nan 8.270 nan 0.000 0.567 723 L N 2.194 123.414 121.223 -0.004 0.000 1.963 723 L HA -0.231 4.110 4.340 0.002 0.000 0.220 723 L C 2.014 178.793 176.870 -0.152 0.000 1.076 723 L CA 2.541 57.351 54.840 -0.049 0.000 0.772 723 L CB -1.004 41.082 42.059 0.044 0.000 0.892 723 L HN 0.856 nan 8.230 nan 0.000 0.435 724 A N -2.267 120.502 122.820 -0.084 0.000 2.139 724 A HA -0.149 4.172 4.320 0.002 0.000 0.221 724 A C 2.068 179.522 177.584 -0.217 0.000 1.159 724 A CA 1.877 53.854 52.037 -0.100 0.000 0.662 724 A CB -0.580 18.390 19.000 -0.050 0.000 0.796 724 A HN 0.536 nan 8.150 nan 0.000 0.463 725 S N -1.535 114.009 115.700 -0.261 0.000 2.754 725 S HA 0.293 4.765 4.470 0.002 0.000 0.247 725 S C -0.207 174.180 174.600 -0.355 0.000 1.031 725 S CA -0.738 57.287 58.200 -0.291 0.000 1.014 725 S CB -0.271 62.762 63.200 -0.278 0.000 0.918 725 S HN 0.481 nan 8.310 nan 0.000 0.519 726 F N 4.373 123.907 119.950 -0.693 0.000 2.541 726 F HA 0.162 4.691 4.527 0.002 0.000 0.378 726 F C 0.665 176.013 175.800 -0.752 0.000 1.068 726 F CA -0.413 57.151 58.000 -0.726 0.000 1.199 726 F CB -0.005 38.451 39.000 -0.906 0.000 1.091 726 F HN 0.129 nan 8.300 nan 0.000 0.555 727 E N 4.922 124.358 120.200 -1.274 0.000 2.452 727 E HA -0.221 4.130 4.350 0.002 0.000 0.155 727 E C 1.056 177.198 176.600 -0.763 0.000 1.746 727 E CA 1.081 56.720 56.400 -1.268 0.000 0.636 727 E CB -1.385 26.883 29.700 -2.386 0.000 1.069 727 E HN 1.237 nan 8.360 nan 0.000 0.335 728 G N 0.235 108.771 108.800 -0.439 0.000 2.166 728 G HA2 -0.162 3.799 3.960 0.002 0.000 0.260 728 G HA3 -0.162 3.799 3.960 0.002 0.000 0.260 728 G C 0.793 175.558 174.900 -0.224 0.000 0.986 728 G CA 0.977 45.933 45.100 -0.239 0.000 0.683 728 G HN 1.676 nan 8.290 nan 0.000 0.527 729 G N -1.360 107.216 108.800 -0.374 0.000 2.953 729 G HA2 0.372 4.333 3.960 0.002 0.000 0.421 729 G HA3 0.372 4.333 3.960 0.002 0.000 0.421 729 G C -0.171 174.614 174.900 -0.192 0.000 1.531 729 G CA 0.248 45.123 45.100 -0.375 0.000 0.971 729 G HN 2.030 nan 8.290 nan 0.000 0.558 730 F N -1.367 118.580 119.950 -0.006 0.000 2.645 730 F HA 0.843 5.371 4.527 0.002 0.000 0.310 730 F C 0.228 176.019 175.800 -0.015 0.000 1.102 730 F CA -1.509 56.497 58.000 0.010 0.000 0.952 730 F CB 0.923 39.959 39.000 0.060 0.000 1.326 730 F HN 1.288 nan 8.300 nan 0.000 0.456 731 S N 1.194 117.022 115.700 0.213 0.000 2.574 731 S HA -0.124 4.347 4.470 0.002 0.000 0.302 731 S C 1.438 176.061 174.600 0.038 0.000 1.270 731 S CA 0.478 58.718 58.200 0.066 0.000 1.040 731 S CB 0.238 63.417 63.200 -0.035 0.000 0.767 731 S HN 0.990 nan 8.310 nan 0.000 0.494 732 K N 2.715 123.130 120.400 0.025 0.000 2.362 732 K HA -0.180 4.141 4.320 0.002 0.000 0.202 732 K C 1.639 178.213 176.600 -0.045 0.000 1.045 732 K CA 2.005 58.298 56.287 0.009 0.000 0.936 732 K CB -0.086 32.423 32.500 0.016 0.000 0.747 732 K HN 0.794 nan 8.250 nan 0.000 0.467 733 E N 0.371 120.519 120.200 -0.086 0.000 2.021 733 E HA -0.136 4.215 4.350 0.002 0.000 0.189 733 E C 1.751 178.203 176.600 -0.246 0.000 0.980 733 E CA 1.199 57.517 56.400 -0.137 0.000 0.803 733 E CB 0.054 29.641 29.700 -0.188 0.000 0.766 733 E HN 0.309 nan 8.360 nan 0.000 0.449 734 K N 0.595 120.742 120.400 -0.421 0.000 2.283 734 K HA -0.045 4.276 4.320 0.002 0.000 0.202 734 K C 2.046 178.387 176.600 -0.432 0.000 1.048 734 K CA 0.757 56.696 56.287 -0.581 0.000 0.948 734 K CB 0.001 31.960 32.500 -0.902 0.000 0.742 734 K HN 0.152 nan 8.250 nan 0.000 0.458 735 I N 1.549 122.037 120.570 -0.136 0.000 2.233 735 I HA -0.232 3.939 4.170 0.002 0.000 0.243 735 I C 2.105 178.219 176.117 -0.004 0.000 1.093 735 I CA 1.259 62.608 61.300 0.081 0.000 1.380 735 I CB -0.109 37.977 38.000 0.143 0.000 1.067 735 I HN 0.107 nan 8.210 nan 0.000 0.413 736 K N 0.387 120.702 120.400 -0.140 0.000 2.097 736 K HA -0.205 4.116 4.320 0.002 0.000 0.206 736 K C 2.071 178.691 176.600 0.033 0.000 1.049 736 K CA 1.221 57.285 56.287 -0.373 0.000 0.933 736 K CB -0.311 31.736 32.500 -0.755 0.000 0.717 736 K HN 0.125 nan 8.250 nan 0.000 0.442 737 L N 1.349 122.587 121.223 0.025 0.000 2.083 737 L HA -0.166 4.176 4.340 0.002 0.000 0.209 737 L C 1.923 178.810 176.870 0.028 0.000 1.083 737 L CA 1.755 56.651 54.840 0.093 0.000 0.752 737 L CB -0.428 41.647 42.059 0.027 0.000 0.899 737 L HN 0.008 nan 8.230 nan 0.000 0.433 738 S N -0.333 115.354 115.700 -0.021 0.000 2.368 738 S HA -0.114 4.357 4.470 0.002 0.000 0.224 738 S C 1.977 176.589 174.600 0.020 0.000 1.029 738 S CA 1.721 59.902 58.200 -0.033 0.000 0.988 738 S CB -0.435 62.776 63.200 0.018 0.000 0.838 738 S HN 0.485 nan 8.310 nan 0.000 0.462 739 I N 1.538 122.209 120.570 0.169 0.000 2.252 739 I HA -0.159 4.012 4.170 0.002 0.000 0.245 739 I C 2.484 178.744 176.117 0.238 0.000 1.102 739 I CA 0.854 62.355 61.300 0.335 0.000 1.385 739 I CB -0.551 37.796 38.000 0.578 0.000 1.064 739 I HN 0.206 nan 8.210 nan 0.000 0.414 740 S N 1.172 117.048 115.700 0.292 0.000 2.359 740 S HA -0.200 4.271 4.470 0.002 0.000 0.223 740 S C 2.029 176.453 174.600 -0.294 0.000 1.039 740 S CA 1.590 59.789 58.200 -0.001 0.000 1.042 740 S CB -0.444 63.132 63.200 0.625 0.000 0.915 740 S HN 0.335 nan 8.310 nan 0.000 0.439 741 I N 0.765 121.210 120.570 -0.209 0.000 2.208 741 I HA -0.197 3.974 4.170 0.002 0.000 0.245 741 I C 2.346 178.318 176.117 -0.241 0.000 1.097 741 I CA 0.894 61.974 61.300 -0.366 0.000 1.363 741 I CB -0.344 37.402 38.000 -0.423 0.000 1.051 741 I HN 0.210 nan 8.210 nan 0.000 0.413 742 L N 0.356 121.423 121.223 -0.260 0.000 2.017 742 L HA -0.171 4.170 4.340 0.002 0.000 0.208 742 L C 1.842 178.405 176.870 -0.510 0.000 1.073 742 L CA 1.970 56.581 54.840 -0.381 0.000 0.745 742 L CB -0.497 41.299 42.059 -0.440 0.000 0.894 742 L HN 0.048 nan 8.230 nan 0.000 0.432 743 F N -0.941 118.808 119.950 -0.335 0.000 2.795 743 F HA 0.056 4.584 4.527 0.002 0.000 0.303 743 F C 1.237 176.844 175.800 -0.322 0.000 1.186 743 F CA 0.708 58.514 58.000 -0.323 0.000 1.415 743 F CB -0.682 38.104 39.000 -0.358 0.000 1.106 743 F HN 0.207 nan 8.300 nan 0.000 0.558 744 T N -2.050 112.387 114.554 -0.195 0.000 3.487 744 T HA 0.492 4.843 4.350 0.002 0.000 0.287 744 T C -0.292 174.432 174.700 0.040 0.000 1.004 744 T CA -0.164 61.916 62.100 -0.033 0.000 0.977 744 T CB -0.474 68.382 68.868 -0.021 0.000 1.180 744 T HN -0.008 nan 8.240 nan 0.000 0.490 745 L N 0.805 121.962 121.223 -0.110 0.000 2.409 745 L HA 0.588 4.930 4.340 0.002 0.000 0.262 745 L C -2.716 174.020 176.870 -0.224 0.000 0.992 745 L CA -2.771 51.953 54.840 -0.193 0.000 0.817 745 L CB 3.048 44.993 42.059 -0.191 0.000 1.350 745 L HN -0.032 nan 8.230 nan 0.000 0.411 746 P HA 0.345 nan 4.420 nan 0.000 0.270 746 P C -0.007 177.166 177.300 -0.212 0.000 1.223 746 P CA 0.347 63.302 63.100 -0.241 0.000 0.785 746 P CB 0.795 32.342 31.700 -0.254 0.000 0.923 747 G N -0.384 108.301 108.800 -0.191 0.000 2.384 747 G HA2 -0.022 3.939 3.960 0.002 0.000 0.204 747 G HA3 -0.022 3.939 3.960 0.002 0.000 0.204 747 G C -1.513 173.329 174.900 -0.098 0.000 1.237 747 G CA -0.619 44.387 45.100 -0.156 0.000 1.060 747 G HN 0.474 nan 8.290 nan 0.000 0.514 748 V N 2.850 122.743 119.914 -0.035 0.000 2.376 748 V HA 0.543 4.664 4.120 0.002 0.000 0.287 748 V C -1.910 174.187 176.094 0.004 0.000 1.015 748 V CA -0.965 61.363 62.300 0.046 0.000 0.834 748 V CB 1.919 33.864 31.823 0.203 0.000 1.001 748 V HN 0.691 nan 8.190 nan 0.000 0.428 749 P HA 0.217 nan 4.420 nan 0.000 0.276 749 P C -0.909 176.347 177.300 -0.073 0.000 1.253 749 P CA -0.164 62.761 63.100 -0.291 0.000 0.766 749 P CB 1.800 33.053 31.700 -0.746 0.000 0.845 750 L N 5.622 126.839 121.223 -0.010 0.000 2.346 750 L HA 0.482 4.823 4.340 0.002 0.000 0.276 750 L C -0.988 175.974 176.870 0.154 0.000 1.006 750 L CA -0.760 54.149 54.840 0.115 0.000 0.817 750 L CB 2.253 44.430 42.059 0.197 0.000 1.272 750 L HN 0.087 nan 8.230 nan 0.000 0.421 751 V N 5.389 125.423 119.914 0.199 0.000 2.384 751 V HA 0.317 4.438 4.120 0.002 0.000 0.287 751 V C -0.481 175.643 176.094 0.049 0.000 1.020 751 V CA -0.561 61.873 62.300 0.224 0.000 0.850 751 V CB 1.280 33.341 31.823 0.398 0.000 0.987 751 V HN 0.618 nan 8.190 nan 0.000 0.436 752 F N 8.076 127.957 119.950 -0.115 0.000 2.506 752 F HA 0.330 4.858 4.527 0.002 0.000 0.371 752 F C 0.314 175.908 175.800 -0.343 0.000 1.078 752 F CA -1.809 56.045 58.000 -0.243 0.000 1.195 752 F CB -0.100 38.834 39.000 -0.110 0.000 1.099 752 F HN 0.692 nan 8.300 nan 0.000 0.548 753 Y N 5.436 125.251 120.300 -0.808 0.000 3.036 753 Y HA 0.263 4.814 4.550 0.002 0.000 0.354 753 Y C 0.985 176.701 175.900 -0.307 0.000 1.267 753 Y CA -0.050 57.542 58.100 -0.847 0.000 1.606 753 Y CB -0.402 37.560 38.460 -0.829 0.000 1.164 753 Y HN 1.086 nan 8.280 nan 0.000 0.587 754 G N 3.053 111.904 108.800 0.085 0.000 2.258 754 G HA2 -0.347 3.614 3.960 0.002 0.000 0.233 754 G HA3 -0.347 3.614 3.960 0.002 0.000 0.233 754 G C 0.788 175.687 174.900 -0.002 0.000 1.006 754 G CA 0.285 45.481 45.100 0.160 0.000 0.620 754 G HN 0.625 nan 8.290 nan 0.000 0.511 755 D N 1.368 121.734 120.400 -0.057 0.000 2.263 755 D HA -0.025 4.616 4.640 0.002 0.000 0.208 755 D C 2.448 178.830 176.300 0.137 0.000 0.971 755 D CA 1.331 55.349 54.000 0.029 0.000 0.867 755 D CB -0.069 40.777 40.800 0.076 0.000 0.929 755 D HN 0.789 nan 8.370 nan 0.000 0.492 756 E N 0.365 120.699 120.200 0.224 0.000 2.427 756 E HA -0.091 4.260 4.350 0.002 0.000 0.196 756 E C 1.833 178.538 176.600 0.177 0.000 1.028 756 E CA 0.332 56.878 56.400 0.243 0.000 0.864 756 E CB -0.221 29.660 29.700 0.303 0.000 0.813 756 E HN 0.334 nan 8.360 nan 0.000 0.514 757 L N -0.437 120.857 121.223 0.120 0.000 2.515 757 L HA 0.292 4.633 4.340 0.002 0.000 0.223 757 L C 1.505 178.363 176.870 -0.019 0.000 1.079 757 L CA 0.540 55.389 54.840 0.015 0.000 0.857 757 L CB 0.214 42.196 42.059 -0.129 0.000 1.050 757 L HN 0.388 nan 8.230 nan 0.000 0.476 758 G N -0.031 108.763 108.800 -0.009 0.000 2.163 758 G HA2 -0.246 3.715 3.960 0.002 0.000 0.213 758 G HA3 -0.246 3.715 3.960 0.002 0.000 0.213 758 G C 0.345 175.207 174.900 -0.064 0.000 0.991 758 G CA -0.429 44.660 45.100 -0.018 0.000 0.653 758 G HN 0.135 nan 8.290 nan 0.000 0.518 759 M N 1.495 121.029 119.600 -0.110 0.000 2.394 759 M HA 0.072 4.553 4.480 0.002 0.000 0.394 759 M C 1.071 177.298 176.300 -0.122 0.000 1.611 759 M CA 1.063 56.276 55.300 -0.146 0.000 0.941 759 M CB 0.164 32.629 32.600 -0.225 0.000 2.094 759 M HN 0.203 nan 8.290 nan 0.000 0.485 760 K N 1.818 122.161 120.400 -0.095 0.000 2.118 760 K HA 0.628 4.949 4.320 0.002 0.000 0.240 760 K C 0.394 176.890 176.600 -0.174 0.000 1.035 760 K CA -0.354 55.861 56.287 -0.120 0.000 0.899 760 K CB 0.844 33.310 32.500 -0.056 0.000 1.085 760 K HN 0.869 nan 8.250 nan 0.000 0.498 761 G N 0.140 108.699 108.800 -0.401 0.000 1.853 761 G HA2 0.167 4.128 3.960 0.002 0.000 0.225 761 G HA3 0.167 4.128 3.960 0.002 0.000 0.225 761 G C -1.391 173.159 174.900 -0.584 0.000 1.960 761 G CA -0.856 43.930 45.100 -0.522 0.000 0.909 761 G HN 0.281 nan 8.290 nan 0.000 0.599 762 V N 3.548 122.815 119.914 -1.079 0.000 2.385 762 V HA 0.346 4.467 4.120 0.002 0.000 0.269 762 V C 0.568 176.599 176.094 -0.104 0.000 1.043 762 V CA -0.817 61.211 62.300 -0.454 0.000 0.906 762 V CB 0.676 32.281 31.823 -0.363 0.000 0.995 762 V HN 0.698 nan 8.190 nan 0.000 0.467 763 Y N 5.716 125.972 120.300 -0.073 0.000 2.511 763 Y HA 0.409 4.960 4.550 0.002 0.000 0.347 763 Y C 0.453 176.389 175.900 0.059 0.000 1.257 763 Y CA 0.344 58.463 58.100 0.032 0.000 1.469 763 Y CB 0.518 39.009 38.460 0.051 0.000 1.353 763 Y HN 0.812 nan 8.280 nan 0.000 0.617 764 Q N 1.821 121.215 119.800 -0.677 0.000 3.011 764 Q HA 0.391 4.732 4.340 0.002 0.000 0.299 764 Q C -2.204 173.523 176.000 -0.455 0.000 0.891 764 Q CA -1.334 54.264 55.803 -0.343 0.000 0.792 764 Q CB 1.132 29.824 28.738 -0.078 0.000 1.601 764 Q HN 0.632 nan 8.270 nan 0.000 0.462 765 K N 0.156 120.463 120.400 -0.155 0.000 2.400 765 K HA 0.513 4.835 4.320 0.002 0.000 0.246 765 K C -2.040 174.567 176.600 0.012 0.000 0.995 765 K CA -1.750 54.504 56.287 -0.055 0.000 0.840 765 K CB 2.120 34.639 32.500 0.030 0.000 1.293 765 K HN 0.500 nan 8.250 nan 0.000 0.445 766 P HA -0.056 nan 4.420 nan 0.000 0.245 766 P C -0.423 176.974 177.300 0.162 0.000 1.203 766 P CA 0.518 63.680 63.100 0.104 0.000 0.792 766 P CB 0.089 31.858 31.700 0.115 0.000 0.997 767 N N 1.437 120.199 118.700 0.103 0.000 3.193 767 N HA -0.031 4.710 4.740 0.002 0.000 0.312 767 N C 0.521 176.072 175.510 0.068 0.000 1.261 767 N CA 0.384 53.493 53.050 0.099 0.000 1.208 767 N CB -0.737 37.765 38.487 0.025 0.000 1.471 767 N HN 0.054 nan 8.380 nan 0.000 0.548 768 T N -2.553 112.129 114.554 0.212 0.000 3.228 768 T HA -0.124 4.227 4.350 0.002 0.000 0.261 768 T C 1.013 175.851 174.700 0.231 0.000 1.171 768 T CA 0.307 62.490 62.100 0.138 0.000 1.056 768 T CB -0.193 68.825 68.868 0.250 0.000 0.938 768 T HN 0.508 nan 8.240 nan 0.000 0.539 769 E N 1.667 121.888 120.200 0.036 0.000 2.437 769 E HA 0.020 4.371 4.350 0.002 0.000 0.189 769 E C 1.619 178.230 176.600 0.019 0.000 1.054 769 E CA 0.235 56.590 56.400 -0.076 0.000 0.874 769 E CB -0.265 29.095 29.700 -0.567 0.000 1.011 769 E HN 0.602 nan 8.360 nan 0.000 0.474 770 V N -0.606 119.347 119.914 0.065 0.000 3.041 770 V HA -0.047 4.074 4.120 0.002 0.000 0.260 770 V C 2.078 178.298 176.094 0.211 0.000 1.105 770 V CA 0.888 63.278 62.300 0.149 0.000 1.125 770 V CB -0.475 31.497 31.823 0.249 0.000 0.730 770 V HN 0.229 nan 8.190 nan 0.000 0.479 771 V N -2.845 117.185 119.914 0.193 0.000 3.621 771 V HA 0.374 4.495 4.120 0.002 0.000 0.285 771 V C 1.404 177.637 176.094 0.231 0.000 1.346 771 V CA 0.457 62.886 62.300 0.215 0.000 1.104 771 V CB -0.445 31.582 31.823 0.339 0.000 0.913 771 V HN 0.431 nan 8.190 nan 0.000 0.432 772 L N 0.946 122.301 121.223 0.220 0.000 2.912 772 L HA 0.423 4.764 4.340 0.002 0.000 0.240 772 L C 0.032 177.103 176.870 0.334 0.000 1.262 772 L CA -0.343 54.660 54.840 0.271 0.000 1.058 772 L CB -0.397 41.678 42.059 0.027 0.000 1.383 772 L HN 0.213 nan 8.230 nan 0.000 0.512 773 D N 1.817 122.316 120.400 0.165 0.000 2.443 773 D HA 0.044 4.686 4.640 0.002 0.000 0.234 773 D C -2.178 174.231 176.300 0.181 0.000 1.172 773 D CA -0.770 53.257 54.000 0.044 0.000 0.878 773 D CB 0.506 41.270 40.800 -0.061 0.000 1.204 773 D HN -0.025 nan 8.370 nan 0.000 0.453 774 P HA 0.014 nan 4.420 nan 0.000 0.267 774 P C -0.342 177.057 177.300 0.164 0.000 1.209 774 P CA -0.178 63.008 63.100 0.143 0.000 0.763 774 P CB 0.152 31.746 31.700 -0.176 0.000 0.816 775 F N 7.212 127.299 119.950 0.229 0.000 2.557 775 F HA 0.147 4.675 4.527 0.002 0.000 0.384 775 F C -1.737 173.969 175.800 -0.158 0.000 1.057 775 F CA -2.211 55.829 58.000 0.066 0.000 1.169 775 F CB 0.169 39.290 39.000 0.201 0.000 1.070 775 F HN 0.248 nan 8.300 nan 0.000 0.554 776 P HA -0.003 nan 4.420 nan 0.000 0.273 776 P C -0.212 176.705 177.300 -0.639 0.000 1.428 776 P CA 0.080 62.876 63.100 -0.506 0.000 0.995 776 P CB 0.137 31.559 31.700 -0.463 0.000 1.286 777 W N 4.266 125.388 121.300 -0.296 0.000 2.418 777 W HA -0.062 4.600 4.660 0.003 0.000 0.292 777 W C 1.269 177.685 176.519 -0.171 0.000 1.213 777 W CA 0.719 57.927 57.345 -0.229 0.000 1.283 777 W CB -0.244 29.125 29.460 -0.152 0.000 1.119 777 W HN 0.387 nan 8.180 nan 0.000 0.542 778 N N -2.130 116.584 118.700 0.022 0.000 2.571 778 N HA 0.153 4.894 4.740 0.002 0.000 0.273 778 N C 0.445 175.871 175.510 -0.139 0.000 1.340 778 N CA -0.632 52.404 53.050 -0.023 0.000 0.789 778 N CB 1.465 39.964 38.487 0.019 0.000 1.514 778 N HN -0.283 nan 8.380 nan 0.000 0.499 779 E N 0.369 120.476 120.200 -0.154 0.000 2.085 779 E HA -0.169 4.182 4.350 0.002 0.000 0.194 779 E C 1.759 177.906 176.600 -0.755 0.000 0.994 779 E CA 1.973 58.172 56.400 -0.335 0.000 0.801 779 E CB -0.368 29.241 29.700 -0.152 0.000 0.743 779 E HN 0.729 nan 8.360 nan 0.000 0.453 780 S N 0.073 115.343 115.700 -0.717 0.000 2.522 780 S HA -0.019 4.452 4.470 0.002 0.000 0.227 780 S C 1.122 175.501 174.600 -0.369 0.000 0.986 780 S CA 0.215 57.913 58.200 -0.836 0.000 0.929 780 S CB -0.401 62.617 63.200 -0.302 0.000 0.769 780 S HN 0.262 nan 8.310 nan 0.000 0.529 781 M N 0.104 119.566 119.600 -0.229 0.000 2.573 781 M HA -0.178 4.304 4.480 0.002 0.000 0.184 781 M C -0.310 175.995 176.300 0.008 0.000 0.953 781 M CA 0.171 55.443 55.300 -0.048 0.000 0.592 781 M CB -1.932 30.678 32.600 0.017 0.000 1.151 781 M HN 0.611 nan 8.290 nan 0.000 0.850 782 C N 1.515 120.799 119.300 -0.027 0.000 3.238 782 C HA 0.688 5.149 4.460 0.002 0.000 0.308 782 C C -0.714 174.263 174.990 -0.022 0.000 0.971 782 C CA -0.097 58.903 59.018 -0.030 0.000 1.207 782 C CB 0.742 28.451 27.740 -0.052 0.000 1.696 782 C HN 0.585 nan 8.230 nan 0.000 0.609 783 V N 4.314 124.216 119.914 -0.021 0.000 2.852 783 V HA 0.533 4.654 4.120 0.002 0.000 0.300 783 V C -0.413 175.631 176.094 -0.083 0.000 1.205 783 V CA -0.091 62.185 62.300 -0.040 0.000 0.940 783 V CB 1.995 33.803 31.823 -0.025 0.000 1.047 783 V HN 0.904 nan 8.190 nan 0.000 0.429 784 E N 5.576 125.722 120.200 -0.090 0.000 3.131 784 E HA 0.305 4.656 4.350 0.002 0.000 0.258 784 E C 1.037 177.509 176.600 -0.214 0.000 0.901 784 E CA 1.917 58.245 56.400 -0.119 0.000 0.964 784 E CB -0.078 29.561 29.700 -0.101 0.000 0.903 784 E HN 1.958 nan 8.360 nan 0.000 0.537 785 G N 2.855 111.523 108.800 -0.221 0.000 2.259 785 G HA2 -0.319 3.642 3.960 0.002 0.000 0.217 785 G HA3 -0.319 3.642 3.960 0.002 0.000 0.217 785 G C 0.161 174.838 174.900 -0.370 0.000 1.001 785 G CA 0.093 44.975 45.100 -0.363 0.000 0.627 785 G HN 0.842 nan 8.290 nan 0.000 0.501 786 Q N 1.976 121.649 119.800 -0.212 0.000 2.373 786 Q HA 0.587 4.928 4.340 0.002 0.000 0.255 786 Q C 0.683 176.740 176.000 0.094 0.000 0.980 786 Q CA 0.723 56.531 55.803 0.009 0.000 0.882 786 Q CB 0.776 29.569 28.738 0.092 0.000 1.249 786 Q HN 0.706 nan 8.270 nan 0.000 0.438 787 T N 0.206 114.872 114.554 0.187 0.000 2.945 787 T HA 0.658 5.009 4.350 0.002 0.000 0.286 787 T C -0.485 174.348 174.700 0.222 0.000 1.025 787 T CA -0.622 61.615 62.100 0.228 0.000 1.039 787 T CB 0.684 69.735 68.868 0.304 0.000 1.068 787 T HN 0.613 nan 8.240 nan 0.000 0.497 788 F N 1.914 121.921 119.950 0.095 0.000 2.409 788 F HA 0.211 4.740 4.527 0.002 0.000 0.375 788 F C 0.853 176.646 175.800 -0.012 0.000 1.394 788 F CA -1.185 56.776 58.000 -0.065 0.000 1.034 788 F CB 0.571 39.525 39.000 -0.077 0.000 1.629 788 F HN 0.821 nan 8.300 nan 0.000 0.484 789 W N 1.676 123.054 121.300 0.129 0.000 2.632 789 W HA 0.108 4.769 4.660 0.002 0.000 0.248 789 W C -0.051 176.540 176.519 0.121 0.000 1.259 789 W CA 0.744 58.165 57.345 0.125 0.000 1.288 789 W CB -0.528 28.993 29.460 0.101 0.000 1.136 789 W HN 0.277 nan 8.180 nan 0.000 0.640 790 K N -0.979 119.143 120.400 -0.463 0.000 2.625 790 K HA 0.080 4.401 4.320 0.002 0.000 0.284 790 K C -1.376 174.975 176.600 -0.414 0.000 0.984 790 K CA -0.725 55.313 56.287 -0.414 0.000 0.865 790 K CB 0.718 32.703 32.500 -0.858 0.000 1.468 790 K HN -0.015 nan 8.250 nan 0.000 0.407 791 W N 4.556 125.701 121.300 -0.258 0.000 2.304 791 W HA 0.253 4.914 4.660 0.002 0.000 0.313 791 W C -2.254 174.046 176.519 -0.366 0.000 1.323 791 W CA -1.321 55.896 57.345 -0.214 0.000 1.223 791 W CB 0.486 29.924 29.460 -0.037 0.000 1.237 791 W HN 0.436 nan 8.180 nan 0.000 0.535 792 P HA -0.096 nan 4.420 nan 0.000 0.266 792 P C 0.121 177.272 177.300 -0.248 0.000 1.180 792 P CA 0.949 63.698 63.100 -0.585 0.000 0.765 792 P CB 0.664 31.952 31.700 -0.686 0.000 0.806 793 A N 1.958 124.658 122.820 -0.199 0.000 1.956 793 A HA 0.015 4.336 4.320 0.002 0.000 0.212 793 A C 0.832 178.170 177.584 -0.410 0.000 1.188 793 A CA 1.192 53.089 52.037 -0.234 0.000 0.675 793 A CB -0.598 18.309 19.000 -0.155 0.000 0.845 793 A HN 0.629 nan 8.150 nan 0.000 0.455 794 Y N -0.897 119.355 120.300 -0.080 0.000 2.610 794 Y HA 0.299 4.850 4.550 0.002 0.000 0.254 794 Y C -0.072 175.772 175.900 -0.093 0.000 1.110 794 Y CA -0.547 57.515 58.100 -0.064 0.000 1.238 794 Y CB 0.880 39.306 38.460 -0.057 0.000 1.322 794 Y HN 0.227 nan 8.280 nan 0.000 0.547 795 N N 0.891 119.570 118.700 -0.035 0.000 2.687 795 N HA 0.185 4.926 4.740 0.002 0.000 0.275 795 N C 0.301 175.687 175.510 -0.208 0.000 1.789 795 N CA 0.026 53.009 53.050 -0.112 0.000 0.806 795 N CB 1.163 39.562 38.487 -0.147 0.000 1.256 795 N HN 0.290 nan 8.380 nan 0.000 0.500 796 G N 1.329 110.042 108.800 -0.146 0.000 2.647 796 G HA2 0.218 4.179 3.960 0.002 0.000 0.271 796 G HA3 0.218 4.179 3.960 0.002 0.000 0.271 796 G C -2.460 172.344 174.900 -0.159 0.000 1.300 796 G CA -0.429 44.563 45.100 -0.180 0.000 0.997 796 G HN 0.039 nan 8.290 nan 0.000 0.533 797 P HA 0.246 nan 4.420 nan 0.000 0.272 797 P C -0.406 176.914 177.300 0.033 0.000 1.230 797 P CA -0.148 62.860 63.100 -0.154 0.000 0.788 797 P CB 0.110 31.738 31.700 -0.120 0.000 0.949 798 F N -0.670 119.253 119.950 -0.044 0.000 2.969 798 F HA -0.209 4.319 4.527 0.002 0.000 0.273 798 F C 0.793 176.534 175.800 -0.098 0.000 0.986 798 F CA 0.519 58.484 58.000 -0.058 0.000 0.926 798 F CB -2.700 36.296 39.000 -0.006 0.000 0.887 798 F HN 0.172 nan 8.300 nan 0.000 0.816 799 S N -0.600 115.064 115.700 -0.060 0.000 2.539 799 S HA 0.413 4.884 4.470 0.002 0.000 0.221 799 S C 1.651 176.116 174.600 -0.225 0.000 0.987 799 S CA 0.307 58.448 58.200 -0.099 0.000 0.929 799 S CB 1.018 64.157 63.200 -0.101 0.000 0.832 799 S HN 1.148 nan 8.310 nan 0.000 0.492 800 G N 2.495 111.046 108.800 -0.416 0.000 2.160 800 G HA2 -0.272 3.689 3.960 0.002 0.000 0.251 800 G HA3 -0.272 3.689 3.960 0.002 0.000 0.251 800 G C 0.524 175.030 174.900 -0.657 0.000 1.008 800 G CA 0.641 45.205 45.100 -0.894 0.000 0.724 800 G HN 0.742 nan 8.290 nan 0.000 0.514 801 I N -1.409 118.929 120.570 -0.388 0.000 4.154 801 I HA 0.466 4.637 4.170 0.002 0.000 0.334 801 I C 1.158 177.130 176.117 -0.242 0.000 1.371 801 I CA 0.356 61.511 61.300 -0.240 0.000 1.110 801 I CB 0.327 38.207 38.000 -0.201 0.000 1.085 801 I HN 0.270 nan 8.210 nan 0.000 0.398 802 S N 0.792 116.343 115.700 -0.249 0.000 2.580 802 S HA 0.186 4.657 4.470 0.002 0.000 0.266 802 S C 1.262 175.765 174.600 -0.162 0.000 1.354 802 S CA -0.134 57.913 58.200 -0.254 0.000 1.008 802 S CB 1.547 64.643 63.200 -0.174 0.000 0.898 802 S HN 0.125 nan 8.310 nan 0.000 0.555 803 V N 1.105 120.864 119.914 -0.259 0.000 2.323 803 V HA -0.106 4.015 4.120 0.002 0.000 0.244 803 V C 2.732 178.849 176.094 0.039 0.000 1.041 803 V CA 2.084 64.310 62.300 -0.125 0.000 1.025 803 V CB -1.291 30.383 31.823 -0.249 0.000 0.656 803 V HN 1.036 nan 8.190 nan 0.000 0.451 804 E N -0.833 119.402 120.200 0.058 0.000 2.265 804 E HA -0.258 4.093 4.350 0.002 0.000 0.196 804 E C 2.043 178.705 176.600 0.102 0.000 0.996 804 E CA 1.283 57.739 56.400 0.093 0.000 0.832 804 E CB -0.091 29.665 29.700 0.093 0.000 0.756 804 E HN 0.754 nan 8.360 nan 0.000 0.491 805 Y N 0.829 121.118 120.300 -0.019 0.000 2.314 805 Y HA -0.020 4.531 4.550 0.002 0.000 0.294 805 Y C 1.903 177.802 175.900 -0.003 0.000 1.119 805 Y CA 1.362 59.456 58.100 -0.010 0.000 1.179 805 Y CB 0.197 38.643 38.460 -0.024 0.000 1.025 805 Y HN -0.019 nan 8.280 nan 0.000 0.541 806 Q N -0.071 119.853 119.800 0.207 0.000 2.389 806 Q HA -0.066 4.275 4.340 0.002 0.000 0.204 806 Q C 1.800 177.822 176.000 0.036 0.000 0.944 806 Q CA 0.594 56.471 55.803 0.122 0.000 0.908 806 Q CB 0.071 28.898 28.738 0.148 0.000 1.002 806 Q HN 0.416 nan 8.270 nan 0.000 0.493 807 K N 1.158 121.581 120.400 0.039 0.000 2.362 807 K HA -0.099 4.223 4.320 0.002 0.000 0.200 807 K C 1.249 177.841 176.600 -0.013 0.000 1.046 807 K CA 0.716 57.021 56.287 0.030 0.000 0.952 807 K CB 0.103 32.638 32.500 0.058 0.000 0.753 807 K HN 0.187 nan 8.250 nan 0.000 0.466 808 R N 0.410 120.873 120.500 -0.062 0.000 2.831 808 R HA 0.160 4.501 4.340 0.002 0.000 0.337 808 R C -1.034 175.190 176.300 -0.127 0.000 1.200 808 R CA -0.248 55.796 56.100 -0.094 0.000 1.088 808 R CB -0.015 30.216 30.300 -0.115 0.000 1.397 808 R HN -0.161 nan 8.270 nan 0.000 0.581 809 D N 0.681 121.027 120.400 -0.089 0.000 2.861 809 D HA 0.148 4.790 4.640 0.002 0.000 0.216 809 D C -2.172 174.113 176.300 -0.025 0.000 1.323 809 D CA -1.858 52.098 54.000 -0.073 0.000 0.917 809 D CB 2.216 42.955 40.800 -0.102 0.000 1.582 809 D HN -0.080 nan 8.370 nan 0.000 0.576 810 P HA -0.023 nan 4.420 nan 0.000 0.229 810 P C 0.578 177.883 177.300 0.009 0.000 1.160 810 P CA 0.600 63.694 63.100 -0.011 0.000 0.777 810 P CB 0.484 32.172 31.700 -0.020 0.000 0.814 811 D N 0.549 120.959 120.400 0.017 0.000 2.348 811 D HA -0.016 4.626 4.640 0.002 0.000 0.211 811 D C 0.326 176.659 176.300 0.055 0.000 0.998 811 D CA 0.077 54.098 54.000 0.036 0.000 0.873 811 D CB 0.318 41.136 40.800 0.031 0.000 0.925 811 D HN 0.150 nan 8.370 nan 0.000 0.524 812 S N 0.143 115.879 115.700 0.061 0.000 2.572 812 S HA 0.026 4.497 4.470 0.002 0.000 0.279 812 S C 1.559 176.215 174.600 0.094 0.000 1.341 812 S CA -0.624 57.627 58.200 0.085 0.000 1.043 812 S CB 0.939 64.200 63.200 0.101 0.000 0.887 812 S HN 0.012 nan 8.310 nan 0.000 0.516 813 I N 1.484 122.104 120.570 0.085 0.000 2.399 813 I HA -0.146 4.025 4.170 0.002 0.000 0.254 813 I C 2.097 178.306 176.117 0.153 0.000 1.146 813 I CA 0.966 62.325 61.300 0.097 0.000 1.412 813 I CB -1.028 37.016 38.000 0.074 0.000 1.076 813 I HN 0.652 nan 8.210 nan 0.000 0.432 814 L N -0.192 121.104 121.223 0.123 0.000 2.044 814 L HA -0.081 4.261 4.340 0.002 0.000 0.205 814 L C 2.558 179.480 176.870 0.085 0.000 1.075 814 L CA 1.687 56.598 54.840 0.118 0.000 0.747 814 L CB -0.906 41.221 42.059 0.112 0.000 0.903 814 L HN 0.129 nan 8.230 nan 0.000 0.435 815 S N -1.000 114.741 115.700 0.069 0.000 2.383 815 S HA -0.253 4.218 4.470 0.002 0.000 0.229 815 S C 1.996 176.601 174.600 0.007 0.000 1.030 815 S CA 1.318 59.532 58.200 0.024 0.000 1.002 815 S CB -0.658 62.552 63.200 0.018 0.000 0.829 815 S HN 0.658 nan 8.310 nan 0.000 0.467 816 H N 1.241 120.289 119.070 -0.037 0.000 2.357 816 H HA -0.051 4.507 4.556 0.002 0.000 0.301 816 H C 1.854 177.149 175.328 -0.054 0.000 1.082 816 H CA 1.890 57.895 56.048 -0.071 0.000 1.342 816 H CB -0.419 29.347 29.762 0.007 0.000 1.389 816 H HN 0.310 nan 8.280 nan 0.000 0.511 817 T N 1.713 116.353 114.554 0.143 0.000 2.777 817 T HA -0.051 4.300 4.350 0.002 0.000 0.266 817 T C 2.502 177.125 174.700 -0.128 0.000 1.040 817 T CA 0.936 63.073 62.100 0.062 0.000 1.141 817 T CB -0.225 68.723 68.868 0.133 0.000 0.868 817 T HN 0.189 nan 8.240 nan 0.000 0.444 818 L N 0.815 121.982 121.223 -0.093 0.000 1.989 818 L HA -0.090 4.251 4.340 0.002 0.000 0.211 818 L C 3.022 179.807 176.870 -0.142 0.000 1.071 818 L CA 1.604 56.373 54.840 -0.118 0.000 0.749 818 L CB -1.042 40.966 42.059 -0.085 0.000 0.890 818 L HN 0.367 nan 8.230 nan 0.000 0.431 819 G N -1.179 107.498 108.800 -0.205 0.000 2.440 819 G HA2 -0.286 3.675 3.960 0.002 0.000 0.218 819 G HA3 -0.286 3.675 3.960 0.002 0.000 0.218 819 G C 1.333 176.129 174.900 -0.173 0.000 1.154 819 G CA 0.551 45.499 45.100 -0.254 0.000 0.767 819 G HN 0.429 nan 8.290 nan 0.000 0.552 820 W N 1.184 122.307 121.300 -0.294 0.000 2.381 820 W HA -0.072 4.589 4.660 0.002 0.000 0.301 820 W C 3.281 179.607 176.519 -0.321 0.000 1.205 820 W CA 1.457 58.618 57.345 -0.308 0.000 1.285 820 W CB -0.086 29.051 29.460 -0.537 0.000 1.133 820 W HN 0.298 nan 8.180 nan 0.000 0.521 821 T N -1.362 113.042 114.554 -0.249 0.000 2.812 821 T HA -0.175 4.176 4.350 0.002 0.000 0.264 821 T C 1.698 176.397 174.700 -0.001 0.000 1.042 821 T CA 1.169 63.159 62.100 -0.185 0.000 1.140 821 T CB -0.425 68.325 68.868 -0.198 0.000 0.870 821 T HN -0.087 nan 8.240 nan 0.000 0.445 822 R N 0.983 121.481 120.500 -0.003 0.000 2.091 822 R HA 0.001 4.342 4.340 0.002 0.000 0.238 822 R C 2.018 178.364 176.300 0.077 0.000 1.136 822 R CA 1.652 57.762 56.100 0.017 0.000 0.959 822 R CB -1.399 28.897 30.300 -0.005 0.000 0.856 822 R HN 0.575 nan 8.270 nan 0.000 0.437 823 F N 0.830 120.800 119.950 0.034 0.000 2.051 823 F HA -0.147 4.381 4.527 0.002 0.000 0.296 823 F C 2.150 178.009 175.800 0.098 0.000 1.122 823 F CA 1.934 59.993 58.000 0.098 0.000 1.201 823 F CB -0.468 38.661 39.000 0.217 0.000 0.978 823 F HN 0.014 nan 8.300 nan 0.000 0.472 824 R N 1.313 121.692 120.500 -0.201 0.000 2.303 824 R HA -0.154 4.188 4.340 0.002 0.000 0.225 824 R C 2.016 178.170 176.300 -0.243 0.000 1.114 824 R CA 1.413 57.306 56.100 -0.346 0.000 1.007 824 R CB -0.749 29.649 30.300 0.163 0.000 0.861 824 R HN 0.531 nan 8.270 nan 0.000 0.471 825 K N 0.178 120.493 120.400 -0.142 0.000 2.243 825 K HA -0.041 4.280 4.320 0.002 0.000 0.201 825 K C 0.408 176.946 176.600 -0.103 0.000 1.051 825 K CA 1.226 57.464 56.287 -0.082 0.000 0.970 825 K CB 0.260 32.740 32.500 -0.033 0.000 0.755 825 K HN 0.302 nan 8.250 nan 0.000 0.465 826 E N 0.075 120.184 120.200 -0.153 0.000 2.465 826 E HA 0.045 4.396 4.350 0.002 0.000 0.195 826 E C -0.691 175.839 176.600 -0.117 0.000 1.028 826 E CA -0.051 56.294 56.400 -0.091 0.000 0.899 826 E CB 0.391 30.067 29.700 -0.040 0.000 1.032 826 E HN 0.237 nan 8.360 nan 0.000 0.468 827 N N 0.991 119.515 118.700 -0.294 0.000 2.703 827 N HA 0.049 4.790 4.740 0.002 0.000 0.283 827 N C 0.467 175.628 175.510 -0.581 0.000 1.851 827 N CA -0.106 52.672 53.050 -0.452 0.000 0.826 827 N CB 0.807 38.795 38.487 -0.833 0.000 1.239 827 N HN -0.093 nan 8.380 nan 0.000 0.495 828 Q N 0.091 119.751 119.800 -0.234 0.000 2.234 828 Q HA -0.137 4.205 4.340 0.002 0.000 0.206 828 Q C 1.521 177.409 176.000 -0.187 0.000 0.980 828 Q CA 1.135 56.839 55.803 -0.165 0.000 0.869 828 Q CB -0.086 28.632 28.738 -0.033 0.000 0.912 828 Q HN 0.758 nan 8.270 nan 0.000 0.436 829 W N 0.302 121.482 121.300 -0.201 0.000 2.387 829 W HA -0.107 4.554 4.660 0.002 0.000 0.272 829 W C 1.302 177.735 176.519 -0.144 0.000 1.224 829 W CA 0.402 57.640 57.345 -0.179 0.000 1.210 829 W CB -1.077 28.199 29.460 -0.306 0.000 1.125 829 W HN 0.044 nan 8.180 nan 0.000 0.572 830 I N 1.451 121.515 120.570 -0.845 0.000 2.614 830 I HA -0.252 3.919 4.170 0.002 0.000 0.258 830 I C 1.943 177.847 176.117 -0.354 0.000 1.189 830 I CA 1.455 62.315 61.300 -0.733 0.000 1.462 830 I CB -0.603 36.886 38.000 -0.853 0.000 1.092 830 I HN -0.152 nan 8.210 nan 0.000 0.442 831 D N 1.181 121.425 120.400 -0.260 0.000 2.117 831 D HA -0.096 4.545 4.640 0.002 0.000 0.198 831 D C 2.006 178.203 176.300 -0.171 0.000 0.982 831 D CA 1.039 54.930 54.000 -0.182 0.000 0.828 831 D CB -0.203 40.524 40.800 -0.123 0.000 0.967 831 D HN 0.265 nan 8.370 nan 0.000 0.464 832 R N 0.739 121.160 120.500 -0.132 0.000 2.317 832 R HA 0.334 4.675 4.340 0.002 0.000 0.208 832 R C 0.521 176.758 176.300 -0.106 0.000 0.914 832 R CA -0.201 55.828 56.100 -0.117 0.000 1.060 832 R CB -0.027 30.231 30.300 -0.071 0.000 1.015 832 R HN 0.023 nan 8.270 nan 0.000 0.498 833 A N 1.736 124.492 122.820 -0.107 0.000 2.492 833 A HA 0.116 4.437 4.320 0.002 0.000 0.236 833 A C 0.049 177.499 177.584 -0.223 0.000 1.078 833 A CA 0.299 52.286 52.037 -0.083 0.000 0.773 833 A CB 0.382 19.336 19.000 -0.077 0.000 1.023 833 A HN 0.112 nan 8.150 nan 0.000 0.504 834 K N -0.303 119.876 120.400 -0.368 0.000 2.156 834 K HA 0.598 4.919 4.320 0.002 0.000 0.254 834 K C -1.183 175.100 176.600 -0.529 0.000 0.950 834 K CA -0.580 55.369 56.287 -0.564 0.000 0.849 834 K CB 1.710 33.624 32.500 -0.976 0.000 1.100 834 K HN 0.457 nan 8.250 nan 0.000 0.434 835 L N 1.882 122.876 121.223 -0.381 0.000 2.381 835 L HA 0.440 4.781 4.340 0.002 0.000 0.268 835 L C -1.513 175.190 176.870 -0.278 0.000 0.997 835 L CA -0.120 54.506 54.840 -0.358 0.000 0.818 835 L CB 1.715 43.432 42.059 -0.569 0.000 1.310 835 L HN 0.805 nan 8.230 nan 0.000 0.416 836 E N 3.084 123.130 120.200 -0.256 0.000 2.335 836 E HA 0.365 4.716 4.350 0.002 0.000 0.280 836 E C -1.712 174.734 176.600 -0.258 0.000 0.918 836 E CA -0.600 55.687 56.400 -0.189 0.000 0.765 836 E CB 1.056 30.801 29.700 0.075 0.000 1.218 836 E HN 0.360 nan 8.360 nan 0.000 0.425 837 F N 3.065 123.060 119.950 0.076 0.000 2.434 837 F HA 0.219 4.747 4.527 0.002 0.000 0.358 837 F C 1.262 177.077 175.800 0.025 0.000 1.136 837 F CA -0.516 57.526 58.000 0.069 0.000 1.157 837 F CB 0.523 39.540 39.000 0.029 0.000 1.167 837 F HN 0.490 nan 8.300 nan 0.000 0.539 838 L N 1.948 123.256 121.223 0.142 0.000 2.156 838 L HA -0.039 4.302 4.340 0.002 0.000 0.208 838 L C 0.812 177.699 176.870 0.028 0.000 1.095 838 L CA 0.654 55.557 54.840 0.104 0.000 0.770 838 L CB -0.058 42.070 42.059 0.116 0.000 0.914 838 L HN 0.608 nan 8.230 nan 0.000 0.439 839 C N 0.405 119.617 119.300 -0.146 0.000 2.701 839 C HA 0.437 4.898 4.460 0.002 0.000 0.336 839 C C -0.893 173.863 174.990 -0.389 0.000 1.123 839 C CA -0.891 57.877 59.018 -0.417 0.000 1.326 839 C CB 1.209 28.259 27.740 -1.151 0.000 1.833 839 C HN 0.212 nan 8.230 nan 0.000 0.473 840 K N 4.636 124.846 120.400 -0.318 0.000 2.559 840 K HA 0.555 4.876 4.320 0.002 0.000 0.249 840 K C -0.935 175.502 176.600 -0.272 0.000 0.958 840 K CA -0.333 55.776 56.287 -0.297 0.000 0.901 840 K CB 1.468 33.836 32.500 -0.221 0.000 1.124 840 K HN 0.615 nan 8.250 nan 0.000 0.437 841 E N 1.864 121.865 120.200 -0.332 0.000 2.292 841 E HA 0.076 4.427 4.350 0.002 0.000 0.272 841 E C -0.262 176.317 176.600 -0.035 0.000 0.881 841 E CA -0.439 55.888 56.400 -0.123 0.000 0.754 841 E CB 2.003 31.729 29.700 0.043 0.000 1.201 841 E HN 0.453 nan 8.360 nan 0.000 0.425 842 D N 1.612 122.022 120.400 0.018 0.000 2.242 842 D HA -0.236 4.405 4.640 0.002 0.000 0.190 842 D C 0.899 177.233 176.300 0.057 0.000 1.012 842 D CA 1.930 55.944 54.000 0.024 0.000 0.875 842 D CB 0.233 41.050 40.800 0.030 0.000 0.922 842 D HN 0.259 nan 8.370 nan 0.000 0.448 843 K N -1.216 119.265 120.400 0.135 0.000 2.358 843 K HA 0.181 4.502 4.320 0.002 0.000 0.197 843 K C -0.308 176.453 176.600 0.268 0.000 1.025 843 K CA -0.218 56.164 56.287 0.158 0.000 1.104 843 K CB 0.687 33.253 32.500 0.110 0.000 0.855 843 K HN 0.223 nan 8.250 nan 0.000 0.531 844 F N -0.544 119.407 119.950 0.002 0.000 2.596 844 F HA 0.551 5.079 4.527 0.002 0.000 0.311 844 F C -1.721 174.078 175.800 -0.002 0.000 1.116 844 F CA -1.895 56.117 58.000 0.020 0.000 0.957 844 F CB 0.778 39.790 39.000 0.019 0.000 1.250 844 F HN -0.336 nan 8.300 nan 0.000 0.444 845 L N 4.038 125.164 121.223 -0.161 0.000 2.334 845 L HA 0.906 5.247 4.340 0.002 0.000 0.273 845 L C -1.232 175.447 176.870 -0.317 0.000 1.013 845 L CA -0.852 53.833 54.840 -0.258 0.000 0.816 845 L CB 2.071 44.140 42.059 0.015 0.000 1.278 845 L HN 0.679 nan 8.230 nan 0.000 0.431 846 V N 4.653 124.337 119.914 -0.384 0.000 2.686 846 V HA 0.588 4.709 4.120 0.002 0.000 0.306 846 V C -1.245 174.701 176.094 -0.246 0.000 1.065 846 V CA -0.555 61.470 62.300 -0.458 0.000 0.894 846 V CB 1.512 33.067 31.823 -0.448 0.000 1.004 846 V HN 0.739 nan 8.190 nan 0.000 0.424 847 Y N 2.038 122.213 120.300 -0.209 0.000 2.728 847 Y HA 0.833 5.384 4.550 0.002 0.000 0.330 847 Y C -0.742 175.053 175.900 -0.176 0.000 1.234 847 Y CA -2.161 55.836 58.100 -0.172 0.000 1.070 847 Y CB 1.474 39.781 38.460 -0.256 0.000 1.300 847 Y HN 0.584 nan 8.280 nan 0.000 0.467 848 R N 1.654 122.274 120.500 0.199 0.000 2.439 848 R HA 0.703 5.045 4.340 0.002 0.000 0.310 848 R C -2.017 174.439 176.300 0.259 0.000 0.955 848 R CA -0.596 55.625 56.100 0.203 0.000 0.853 848 R CB 1.002 31.389 30.300 0.145 0.000 1.171 848 R HN 0.864 nan 8.270 nan 0.000 0.449 849 L N 6.369 127.778 121.223 0.310 0.000 2.275 849 L HA 0.525 4.867 4.340 0.002 0.000 0.288 849 L C -0.827 176.364 176.870 0.535 0.000 1.046 849 L CA -0.869 54.153 54.840 0.303 0.000 0.805 849 L CB 0.779 43.007 42.059 0.283 0.000 1.193 849 L HN 0.716 nan 8.230 nan 0.000 0.426 850 Y N 1.088 121.558 120.300 0.283 0.000 2.638 850 Y HA 0.766 5.317 4.550 0.002 0.000 0.335 850 Y C -1.253 174.752 175.900 0.175 0.000 1.155 850 Y CA -1.253 56.961 58.100 0.190 0.000 1.046 850 Y CB 1.470 39.968 38.460 0.063 0.000 1.303 850 Y HN 0.574 nan 8.280 nan 0.000 0.460 851 D N -0.731 119.782 120.400 0.188 0.000 3.158 851 D HA 0.241 4.882 4.640 0.002 0.000 0.314 851 D C -0.269 176.100 176.300 0.116 0.000 1.308 851 D CA -0.176 53.888 54.000 0.107 0.000 1.001 851 D CB 0.248 41.152 40.800 0.173 0.000 1.389 851 D HN 0.435 nan 8.370 nan 0.000 0.595 852 D N -0.834 119.590 120.400 0.041 0.000 2.091 852 D HA -0.083 4.558 4.640 0.002 0.000 0.199 852 D C 1.609 177.845 176.300 -0.107 0.000 0.980 852 D CA 1.499 55.495 54.000 -0.008 0.000 0.831 852 D CB -0.003 40.785 40.800 -0.021 0.000 0.987 852 D HN 0.426 nan 8.370 nan 0.000 0.460 853 Q N 0.167 119.822 119.800 -0.241 0.000 2.319 853 Q HA 0.066 4.407 4.340 0.002 0.000 0.202 853 Q C 0.025 175.578 176.000 -0.745 0.000 0.896 853 Q CA 0.414 55.943 55.803 -0.457 0.000 0.942 853 Q CB 0.412 28.828 28.738 -0.537 0.000 1.083 853 Q HN 0.430 nan 8.270 nan 0.000 0.510 854 H N -0.095 118.745 119.070 -0.383 0.000 2.768 854 H HA 0.637 5.194 4.556 0.002 0.000 0.371 854 H C -0.983 174.059 175.328 -0.477 0.000 1.151 854 H CA -0.555 55.057 56.048 -0.728 0.000 1.165 854 H CB 2.298 31.017 29.762 -1.738 0.000 1.722 854 H HN -0.070 nan 8.280 nan 0.000 0.543 855 S N 1.785 117.335 115.700 -0.249 0.000 2.563 855 S HA 0.483 4.954 4.470 0.002 0.000 0.279 855 S C -1.913 172.796 174.600 0.182 0.000 1.155 855 S CA -0.549 57.684 58.200 0.056 0.000 0.928 855 S CB 1.031 64.262 63.200 0.051 0.000 1.107 855 S HN 0.357 nan 8.310 nan 0.000 0.462 856 L N 3.624 125.062 121.223 0.359 0.000 2.445 856 L HA 0.622 4.963 4.340 0.002 0.000 0.262 856 L C -1.177 175.838 176.870 0.240 0.000 0.974 856 L CA -0.282 54.780 54.840 0.370 0.000 0.822 856 L CB 2.132 44.550 42.059 0.598 0.000 1.339 856 L HN 0.656 nan 8.230 nan 0.000 0.409 857 K N 2.667 123.147 120.400 0.133 0.000 2.185 857 K HA 0.783 5.104 4.320 0.002 0.000 0.269 857 K C -1.346 175.083 176.600 -0.286 0.000 0.987 857 K CA -0.671 55.560 56.287 -0.094 0.000 0.865 857 K CB 2.080 34.519 32.500 -0.103 0.000 1.090 857 K HN 0.309 nan 8.250 nan 0.000 0.450 858 V N 3.855 123.435 119.914 -0.556 0.000 2.604 858 V HA 0.478 4.600 4.120 0.002 0.000 0.305 858 V C -1.070 174.397 176.094 -1.046 0.000 1.043 858 V CA -0.935 60.965 62.300 -0.667 0.000 0.888 858 V CB 1.087 32.591 31.823 -0.531 0.000 0.995 858 V HN 0.553 nan 8.190 nan 0.000 0.429 859 F N 3.249 122.956 119.950 -0.406 0.000 2.460 859 F HA 0.580 5.108 4.527 0.002 0.000 0.341 859 F C 0.194 175.815 175.800 -0.298 0.000 1.130 859 F CA -0.486 57.360 58.000 -0.256 0.000 0.962 859 F CB 1.215 40.214 39.000 -0.002 0.000 1.171 859 F HN 0.448 nan 8.300 nan 0.000 0.436 860 H N 1.973 121.109 119.070 0.111 0.000 2.481 860 H HA 0.261 4.818 4.556 0.002 0.000 0.333 860 H C -0.914 174.536 175.328 0.204 0.000 1.066 860 H CA -0.826 55.298 56.048 0.126 0.000 1.209 860 H CB 2.027 31.810 29.762 0.035 0.000 1.445 860 H HN 0.430 nan 8.280 nan 0.000 0.488 861 N N 3.440 122.336 118.700 0.327 0.000 2.501 861 N HA 0.091 4.833 4.740 0.002 0.000 0.245 861 N C 0.143 175.777 175.510 0.207 0.000 0.974 861 N CA -0.412 52.781 53.050 0.239 0.000 0.941 861 N CB 0.649 39.200 38.487 0.107 0.000 1.122 861 N HN 0.342 nan 8.380 nan 0.000 0.507 862 L N 1.425 122.768 121.223 0.200 0.000 2.554 862 L HA 0.197 4.538 4.340 0.002 0.000 0.226 862 L C 0.814 177.818 176.870 0.224 0.000 1.137 862 L CA 0.414 55.383 54.840 0.214 0.000 0.863 862 L CB -0.743 41.404 42.059 0.146 0.000 0.985 862 L HN 0.591 nan 8.230 nan 0.000 0.451 863 S N -2.156 113.556 115.700 0.021 0.000 2.690 863 S HA 0.588 5.059 4.470 0.002 0.000 0.291 863 S C 1.050 175.243 174.600 -0.679 0.000 1.138 863 S CA -0.182 57.950 58.200 -0.114 0.000 1.013 863 S CB 1.510 64.667 63.200 -0.071 0.000 1.053 863 S HN 0.069 nan 8.310 nan 0.000 0.539 864 G N -0.642 107.842 108.800 -0.527 0.000 2.985 864 G HA2 0.237 4.199 3.960 0.002 0.000 0.209 864 G HA3 0.237 4.199 3.960 0.002 0.000 0.209 864 G C 0.082 174.788 174.900 -0.324 0.000 1.165 864 G CA -0.078 44.629 45.100 -0.654 0.000 0.776 864 G HN 0.647 nan 8.290 nan 0.000 0.541 865 E N 0.657 120.708 120.200 -0.249 0.000 2.191 865 E HA 0.383 4.734 4.350 0.002 0.000 0.274 865 E C -0.000 176.494 176.600 -0.177 0.000 0.948 865 E CA -0.666 55.638 56.400 -0.159 0.000 0.802 865 E CB 0.905 30.541 29.700 -0.106 0.000 1.137 865 E HN 0.207 nan 8.360 nan 0.000 0.397 866 E N 0.743 120.858 120.200 -0.143 0.000 2.418 866 E HA 0.268 4.620 4.350 0.002 0.000 0.261 866 E C -0.930 175.563 176.600 -0.178 0.000 1.070 866 E CA 0.031 56.344 56.400 -0.145 0.000 0.931 866 E CB 1.217 30.852 29.700 -0.110 0.000 0.954 866 E HN 0.188 nan 8.360 nan 0.000 0.439 867 V N 2.479 122.260 119.914 -0.221 0.000 3.048 867 V HA 0.392 4.514 4.120 0.002 0.000 0.303 867 V C -1.506 174.406 176.094 -0.303 0.000 1.214 867 V CA -0.625 61.469 62.300 -0.344 0.000 0.984 867 V CB 2.392 33.844 31.823 -0.617 0.000 1.054 867 V HN 0.374 nan 8.190 nan 0.000 0.430 868 V N 5.314 125.064 119.914 -0.273 0.000 2.760 868 V HA 0.635 4.756 4.120 0.002 0.000 0.309 868 V C -1.208 174.884 176.094 -0.003 0.000 1.077 868 V CA -0.633 61.584 62.300 -0.138 0.000 0.910 868 V CB 1.768 33.530 31.823 -0.101 0.000 1.008 868 V HN 0.769 nan 8.190 nan 0.000 0.424 869 F N 2.965 122.872 119.950 -0.072 0.000 2.579 869 F HA 0.550 5.078 4.527 0.002 0.000 0.325 869 F C 0.356 176.192 175.800 0.061 0.000 1.162 869 F CA -0.584 57.479 58.000 0.104 0.000 0.946 869 F CB 1.379 40.639 39.000 0.434 0.000 1.211 869 F HN 0.806 nan 8.300 nan 0.000 0.447 870 E N 4.158 124.011 120.200 -0.579 0.000 2.240 870 E HA -0.197 4.154 4.350 0.002 0.000 0.194 870 E C 0.846 177.290 176.600 -0.260 0.000 1.385 870 E CA 0.780 56.874 56.400 -0.509 0.000 0.686 870 E CB -1.364 27.901 29.700 -0.724 0.000 1.125 870 E HN 1.372 nan 8.360 nan 0.000 0.359 871 G N -0.420 108.276 108.800 -0.174 0.000 2.305 871 G HA2 -0.269 3.693 3.960 0.002 0.000 0.287 871 G HA3 -0.269 3.693 3.960 0.002 0.000 0.287 871 G C 0.058 174.873 174.900 -0.141 0.000 1.036 871 G CA 0.360 45.383 45.100 -0.128 0.000 0.887 871 G HN 0.520 nan 8.290 nan 0.000 0.505 872 V N 0.709 120.524 119.914 -0.165 0.000 2.559 872 V HA 0.334 4.455 4.120 0.002 0.000 0.289 872 V C 0.370 176.357 176.094 -0.180 0.000 1.036 872 V CA -0.690 61.482 62.300 -0.213 0.000 0.887 872 V CB 1.592 33.172 31.823 -0.405 0.000 1.022 872 V HN 0.675 nan 8.190 nan 0.000 0.442 873 K N 4.577 124.893 120.400 -0.140 0.000 2.154 873 K HA 0.795 5.116 4.320 0.002 0.000 0.264 873 K C -0.767 175.761 176.600 -0.121 0.000 1.008 873 K CA -0.570 55.643 56.287 -0.124 0.000 0.937 873 K CB 1.416 33.856 32.500 -0.100 0.000 1.002 873 K HN 0.532 nan 8.250 nan 0.000 0.469 874 M N 2.547 122.082 119.600 -0.107 0.000 2.067 874 M HA 0.265 4.746 4.480 0.002 0.000 0.286 874 M C -0.890 175.372 176.300 -0.064 0.000 0.922 874 M CA -0.588 54.676 55.300 -0.060 0.000 0.937 874 M CB 2.141 34.741 32.600 -0.001 0.000 1.550 874 M HN 0.522 nan 8.290 nan 0.000 0.433 875 K N 2.051 122.424 120.400 -0.045 0.000 2.339 875 K HA 0.092 4.413 4.320 0.002 0.000 0.260 875 K C -2.402 174.150 176.600 -0.081 0.000 0.989 875 K CA -1.008 55.247 56.287 -0.053 0.000 0.888 875 K CB -0.301 32.188 32.500 -0.019 0.000 0.983 875 K HN 0.225 nan 8.250 nan 0.000 0.515 876 P HA -0.080 nan 4.420 nan 0.000 0.265 876 P C -1.111 176.056 177.300 -0.222 0.000 1.193 876 P CA 0.419 63.304 63.100 -0.357 0.000 0.765 876 P CB 0.063 31.517 31.700 -0.411 0.000 0.823 877 Y N 0.369 120.699 120.300 0.050 0.000 3.721 877 Y HA -0.267 4.285 4.550 0.002 0.000 0.218 877 Y C 0.699 176.664 175.900 0.108 0.000 1.188 877 Y CA 0.634 58.773 58.100 0.066 0.000 1.607 877 Y CB -2.175 36.301 38.460 0.026 0.000 1.496 877 Y HN 0.319 nan 8.280 nan 0.000 0.626 878 K N 0.014 120.536 120.400 0.203 0.000 2.139 878 K HA 0.770 5.091 4.320 0.002 0.000 0.243 878 K C 0.345 177.107 176.600 0.271 0.000 0.983 878 K CA -0.571 55.843 56.287 0.213 0.000 0.890 878 K CB 1.776 34.351 32.500 0.124 0.000 1.090 878 K HN 0.017 nan 8.250 nan 0.000 0.445 879 T N 1.204 115.942 114.554 0.307 0.000 2.861 879 T HA 0.383 4.734 4.350 0.002 0.000 0.287 879 T C -1.106 173.736 174.700 0.236 0.000 1.003 879 T CA -0.550 61.749 62.100 0.332 0.000 0.977 879 T CB 1.831 71.052 68.868 0.588 0.000 0.996 879 T HN 0.323 nan 8.240 nan 0.000 0.448 880 E N 1.575 121.891 120.200 0.193 0.000 2.314 880 E HA 0.643 4.994 4.350 0.002 0.000 0.272 880 E C -1.270 175.503 176.600 0.288 0.000 0.884 880 E CA -0.758 55.774 56.400 0.221 0.000 0.753 880 E CB 1.666 31.475 29.700 0.181 0.000 1.213 880 E HN 0.501 nan 8.360 nan 0.000 0.432 881 V N 0.997 121.040 119.914 0.216 0.000 2.735 881 V HA 0.954 5.075 4.120 0.002 0.000 0.310 881 V C -0.560 175.680 176.094 0.243 0.000 1.061 881 V CA -0.663 61.749 62.300 0.187 0.000 0.913 881 V CB 1.487 33.365 31.823 0.092 0.000 1.005 881 V HN 0.452 nan 8.190 nan 0.000 0.428 882 V N 0.000 120.082 119.914 0.280 0.000 2.409 882 V HA 0.000 4.121 4.120 0.002 0.000 0.244 882 V CA 0.000 62.460 62.300 0.266 0.000 1.235 882 V CB 0.000 32.029 31.823 0.343 0.000 1.184 882 V HN 0.000 nan 8.190 nan 0.000 0.556