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 3irz_1_A DATA FIRST_RESID 393 DATA SEQUENCE QSGRNVNHLV FANTSYEILG GGKKYNQVFM TMDGKLKIKI DYTVDDSVVE DATA SEQUENCE GDYFTVDFGK YIHPGTSRKP YRVNNIHDAN GRTIAIGSYD SATNTAKYTF DATA SEQUENCE TNYVDIYNNV RGSFSLLSWP FKELVTTDKQ SVPVGITVAG EDYTQNVIFN DATA SEQUENCE YGNRTVPVIS DINYLTKDFA EFTTYINQNR AFNTGSKVRL SGQGFKFTSP DATA SEQUENCE DEIEVYKVLN NSQFRDSFSP DYANLTQVRN PKIIINSDGS ATVDLGDIGT DATA SEQUENCE LGYIIRSKPN TLPDFSGIGV LKSEYTFTNN KNQRDTRAHA SSIQFVRAEL DATA SEQUENCE AGFGGFGGYV WFDXXXXXXX XXXXAAAAGI TVNLLDPTGI RLATTTTDIT DATA SEQUENCE GHYNFDNLTN GNYLVEFVMP EGYIPTQXXX XXXXXDSDVV FENGRYIAHV DATA SEQUENCE TIKDADNMTI DAGLVSD 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 393 Q HA 0.000 nan 4.340 nan 0.000 0.214 393 Q C 0.000 176.035 176.000 0.059 0.000 1.003 393 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 393 Q CB 0.000 28.794 28.738 0.093 0.000 1.108 394 S N -0.524 115.216 115.700 0.067 0.000 2.496 394 S HA 0.388 4.854 4.470 -0.007 0.000 0.224 394 S C 0.822 175.499 174.600 0.129 0.000 0.996 394 S CA 0.880 59.130 58.200 0.084 0.000 0.927 394 S CB 0.476 63.719 63.200 0.072 0.000 0.774 394 S HN 0.804 nan 8.310 nan 0.000 0.524 395 G N 1.068 109.982 108.800 0.191 0.000 2.428 395 G HA2 0.494 4.450 3.960 -0.007 0.000 0.305 395 G HA3 0.494 4.450 3.960 -0.007 0.000 0.305 395 G C -1.643 173.390 174.900 0.222 0.000 1.260 395 G CA -1.081 44.132 45.100 0.188 0.000 0.853 395 G HN 0.441 nan 8.290 nan 0.000 0.480 396 R N -0.567 119.996 120.500 0.106 0.000 2.674 396 R HA 0.534 4.870 4.340 -0.007 0.000 0.266 396 R C -0.307 175.748 176.300 -0.408 0.000 1.016 396 R CA -0.759 55.338 56.100 -0.005 0.000 1.062 396 R CB 1.208 31.522 30.300 0.024 0.000 1.142 396 R HN 0.491 nan 8.270 nan 0.000 0.517 397 N N 0.695 119.071 118.700 -0.539 0.000 2.438 397 N HA 0.011 4.747 4.740 -0.007 0.000 0.267 397 N C 0.329 175.711 175.510 -0.213 0.000 1.222 397 N CA -0.389 52.216 53.050 -0.742 0.000 0.930 397 N CB 0.752 39.076 38.487 -0.273 0.000 1.083 397 N HN 0.535 nan 8.380 nan 0.000 0.476 398 V N 1.157 120.961 119.914 -0.183 0.000 2.940 398 V HA 0.319 4.435 4.120 -0.007 0.000 0.366 398 V C 0.939 176.987 176.094 -0.076 0.000 1.353 398 V CA -0.599 61.653 62.300 -0.080 0.000 1.232 398 V CB 0.074 31.837 31.823 -0.100 0.000 1.278 398 V HN 0.579 nan 8.190 nan 0.000 0.546 399 N N 2.979 121.712 118.700 0.056 0.000 2.137 399 N HA -0.207 4.529 4.740 -0.007 0.000 0.190 399 N C 1.788 177.275 175.510 -0.040 0.000 1.017 399 N CA 2.230 55.309 53.050 0.048 0.000 0.859 399 N CB -0.466 38.089 38.487 0.113 0.000 1.002 399 N HN 0.946 nan 8.380 nan 0.000 0.428 400 H N -0.775 118.246 119.070 -0.082 0.000 2.559 400 H HA 0.096 4.648 4.556 -0.007 0.000 0.273 400 H C 1.226 176.464 175.328 -0.151 0.000 1.000 400 H CA 0.477 56.493 56.048 -0.053 0.000 1.195 400 H CB -0.338 29.432 29.762 0.015 0.000 1.368 400 H HN 0.220 nan 8.280 nan 0.000 0.592 401 L N 0.777 121.551 121.223 -0.750 0.000 2.906 401 L HA 0.287 4.623 4.340 -0.007 0.000 0.255 401 L C -0.383 175.841 176.870 -1.077 0.000 1.166 401 L CA -0.181 54.185 54.840 -0.790 0.000 0.977 401 L CB 1.272 42.988 42.059 -0.571 0.000 1.313 401 L HN -0.051 nan 8.230 nan 0.000 0.549 402 V N 0.291 119.555 119.914 -1.083 0.000 2.444 402 V HA 0.381 4.497 4.120 -0.007 0.000 0.294 402 V C -0.798 174.766 176.094 -0.884 0.000 1.022 402 V CA -0.317 61.470 62.300 -0.855 0.000 0.850 402 V CB 1.589 33.039 31.823 -0.621 0.000 0.992 402 V HN 0.013 nan 8.190 nan 0.000 0.426 403 F N 3.568 123.480 119.950 -0.063 0.000 2.347 403 F HA 0.781 5.305 4.527 -0.006 0.000 0.366 403 F C 0.514 176.302 175.800 -0.019 0.000 1.107 403 F CA -0.536 57.442 58.000 -0.037 0.000 1.058 403 F CB 1.504 40.488 39.000 -0.026 0.000 1.236 403 F HN 0.529 nan 8.300 nan 0.000 0.456 404 A N 3.689 126.552 122.820 0.071 0.000 2.342 404 A HA 0.688 5.004 4.320 -0.007 0.000 0.323 404 A C -0.729 176.857 177.584 0.005 0.000 1.125 404 A CA -0.846 51.206 52.037 0.026 0.000 0.785 404 A CB 0.925 19.891 19.000 -0.056 0.000 1.221 404 A HN 0.683 nan 8.150 nan 0.000 0.463 405 N N 1.288 119.969 118.700 -0.032 0.000 2.342 405 N HA 0.533 5.269 4.740 -0.007 0.000 0.293 405 N C -1.081 174.313 175.510 -0.194 0.000 1.026 405 N CA -0.132 52.864 53.050 -0.089 0.000 0.857 405 N CB 2.147 40.597 38.487 -0.062 0.000 1.256 405 N HN 0.572 nan 8.380 nan 0.000 0.484 406 T N 0.315 114.658 114.554 -0.352 0.000 2.887 406 T HA 0.648 4.994 4.350 -0.007 0.000 0.288 406 T C -0.089 174.124 174.700 -0.812 0.000 1.021 406 T CA -0.641 61.111 62.100 -0.580 0.000 1.000 406 T CB 1.458 69.883 68.868 -0.738 0.000 1.034 406 T HN 0.595 nan 8.240 nan 0.000 0.467 407 S N 1.009 116.378 115.700 -0.552 0.000 2.607 407 S HA 0.796 5.262 4.470 -0.007 0.000 0.273 407 S C -1.978 172.589 174.600 -0.054 0.000 1.148 407 S CA -0.942 57.028 58.200 -0.384 0.000 0.833 407 S CB 1.149 64.262 63.200 -0.146 0.000 1.130 407 S HN 0.472 nan 8.310 nan 0.000 0.470 408 Y N 0.529 120.848 120.300 0.032 0.000 2.487 408 Y HA 0.747 5.292 4.550 -0.009 0.000 0.337 408 Y C 0.242 176.150 175.900 0.015 0.000 1.076 408 Y CA -1.522 56.607 58.100 0.048 0.000 1.115 408 Y CB 1.506 40.036 38.460 0.117 0.000 1.235 408 Y HN 0.953 nan 8.280 nan 0.000 0.468 409 E N 2.227 122.529 120.200 0.170 0.000 2.263 409 E HA 0.481 4.827 4.350 -0.007 0.000 0.268 409 E C -1.579 175.037 176.600 0.025 0.000 0.884 409 E CA -0.508 55.933 56.400 0.069 0.000 0.766 409 E CB 1.551 31.272 29.700 0.035 0.000 1.196 409 E HN 0.638 nan 8.360 nan 0.000 0.416 410 I N 5.363 125.925 120.570 -0.013 0.000 2.395 410 I HA 0.207 4.373 4.170 -0.007 0.000 0.289 410 I C -0.104 175.981 176.117 -0.052 0.000 1.023 410 I CA -0.303 60.962 61.300 -0.059 0.000 1.350 410 I CB 0.583 38.516 38.000 -0.111 0.000 1.409 410 I HN 0.413 nan 8.210 nan 0.000 0.507 411 L N 5.439 126.644 121.223 -0.031 0.000 2.334 411 L HA 0.844 5.180 4.340 -0.007 0.000 0.270 411 L C 0.576 177.438 176.870 -0.013 0.000 1.018 411 L CA -0.539 54.292 54.840 -0.016 0.000 0.811 411 L CB 1.579 43.648 42.059 0.018 0.000 1.271 411 L HN 0.854 nan 8.230 nan 0.000 0.443 412 G N 0.422 109.216 108.800 -0.011 0.000 2.549 412 G HA2 -0.125 3.831 3.960 -0.007 0.000 0.404 412 G HA3 -0.125 3.831 3.960 -0.007 0.000 0.404 412 G C 0.526 175.405 174.900 -0.036 0.000 1.292 412 G CA -0.311 44.801 45.100 0.019 0.000 0.935 412 G HN 0.950 nan 8.290 nan 0.000 0.512 413 G N -0.360 108.465 108.800 0.042 0.000 2.479 413 G HA2 0.299 4.255 3.960 -0.007 0.000 0.220 413 G HA3 0.299 4.255 3.960 -0.007 0.000 0.220 413 G C 1.552 176.298 174.900 -0.256 0.000 1.115 413 G CA 1.807 46.943 45.100 0.060 0.000 0.757 413 G HN 1.877 nan 8.290 nan 0.000 0.560 414 G N 0.496 108.851 108.800 -0.741 0.000 3.088 414 G HA2 0.127 4.082 3.960 -0.007 0.000 0.217 414 G HA3 0.127 4.082 3.960 -0.007 0.000 0.217 414 G C 1.495 176.020 174.900 -0.626 0.000 1.159 414 G CA 0.620 44.900 45.100 -1.368 0.000 0.760 414 G HN 0.624 nan 8.290 nan 0.000 0.550 415 K N 0.828 120.979 120.400 -0.416 0.000 2.113 415 K HA -0.083 4.233 4.320 -0.007 0.000 0.208 415 K C 1.946 178.339 176.600 -0.346 0.000 1.047 415 K CA 1.285 57.393 56.287 -0.298 0.000 0.928 415 K CB -0.123 32.258 32.500 -0.198 0.000 0.716 415 K HN -0.009 nan 8.250 nan 0.000 0.446 416 K N 0.463 120.541 120.400 -0.537 0.000 2.209 416 K HA -0.084 4.232 4.320 -0.007 0.000 0.204 416 K C 1.052 177.308 176.600 -0.573 0.000 1.048 416 K CA 1.289 57.210 56.287 -0.610 0.000 0.940 416 K CB -0.190 31.816 32.500 -0.823 0.000 0.729 416 K HN 0.472 nan 8.250 nan 0.000 0.451 417 Y N -0.732 119.458 120.300 -0.184 0.000 2.485 417 Y HA 0.202 4.747 4.550 -0.007 0.000 0.260 417 Y C 0.243 176.062 175.900 -0.135 0.000 1.173 417 Y CA -0.652 57.365 58.100 -0.138 0.000 1.252 417 Y CB -0.021 38.363 38.460 -0.127 0.000 1.123 417 Y HN 0.004 nan 8.280 nan 0.000 0.524 418 N N 1.756 120.402 118.700 -0.091 0.000 2.735 418 N HA -0.227 4.509 4.740 -0.007 0.000 0.248 418 N C -1.060 174.390 175.510 -0.101 0.000 1.083 418 N CA 0.754 53.750 53.050 -0.090 0.000 0.703 418 N CB -0.909 37.551 38.487 -0.045 0.000 1.005 418 N HN 0.557 nan 8.380 nan 0.000 0.550 419 Q N -0.966 118.741 119.800 -0.155 0.000 2.397 419 Q HA 0.513 4.849 4.340 -0.007 0.000 0.275 419 Q C -0.685 175.193 176.000 -0.203 0.000 1.090 419 Q CA -1.022 54.701 55.803 -0.134 0.000 0.809 419 Q CB 2.202 30.991 28.738 0.086 0.000 1.362 419 Q HN 0.042 nan 8.270 nan 0.000 0.431 420 V N 2.894 122.664 119.914 -0.240 0.000 2.372 420 V HA 0.145 4.261 4.120 -0.007 0.000 0.261 420 V C -0.593 175.571 176.094 0.116 0.000 1.055 420 V CA -0.038 62.163 62.300 -0.165 0.000 0.930 420 V CB -0.365 31.224 31.823 -0.391 0.000 1.031 420 V HN 0.570 nan 8.190 nan 0.000 0.479 421 F N 6.097 126.010 119.950 -0.063 0.000 2.462 421 F HA 0.317 4.839 4.527 -0.008 0.000 0.354 421 F C 1.319 177.099 175.800 -0.033 0.000 1.192 421 F CA -1.105 56.876 58.000 -0.031 0.000 1.173 421 F CB 0.967 39.992 39.000 0.041 0.000 1.402 421 F HN 0.456 nan 8.300 nan 0.000 0.595 422 M N 1.012 120.605 119.600 -0.012 0.000 2.346 422 M HA -0.122 4.354 4.480 -0.007 0.000 0.263 422 M C 1.686 178.012 176.300 0.043 0.000 1.064 422 M CA 1.243 56.457 55.300 -0.144 0.000 1.083 422 M CB -1.275 31.006 32.600 -0.532 0.000 1.399 422 M HN 0.482 nan 8.290 nan 0.000 0.435 423 T N -4.130 110.485 114.554 0.102 0.000 3.174 423 T HA 0.406 4.752 4.350 -0.007 0.000 0.269 423 T C 0.653 175.452 174.700 0.164 0.000 1.017 423 T CA -0.200 61.983 62.100 0.138 0.000 0.899 423 T CB -0.004 68.929 68.868 0.107 0.000 1.077 423 T HN 0.230 nan 8.240 nan 0.000 0.552 424 M N 2.110 121.836 119.600 0.211 0.000 3.053 424 M HA 0.280 4.756 4.480 -0.007 0.000 0.293 424 M C -0.662 175.770 176.300 0.220 0.000 1.470 424 M CA -0.299 55.138 55.300 0.229 0.000 0.582 424 M CB 0.791 33.574 32.600 0.306 0.000 1.435 424 M HN -0.025 nan 8.290 nan 0.000 0.451 425 D N -0.667 119.860 120.400 0.212 0.000 3.077 425 D HA -0.132 4.504 4.640 -0.007 0.000 0.217 425 D C 0.584 177.010 176.300 0.209 0.000 1.162 425 D CA 1.596 55.711 54.000 0.191 0.000 0.943 425 D CB -1.190 39.687 40.800 0.128 0.000 1.122 425 D HN 0.752 nan 8.370 nan 0.000 0.413 426 G N 0.381 109.330 108.800 0.249 0.000 2.365 426 G HA2 0.381 4.337 3.960 -0.007 0.000 0.249 426 G HA3 0.381 4.337 3.960 -0.007 0.000 0.249 426 G C 0.182 175.286 174.900 0.341 0.000 1.288 426 G CA -0.063 45.167 45.100 0.216 0.000 0.887 426 G HN 0.184 nan 8.290 nan 0.000 0.524 427 K N 1.212 121.755 120.400 0.237 0.000 2.555 427 K HA 0.449 4.765 4.320 -0.007 0.000 0.279 427 K C -1.787 174.890 176.600 0.127 0.000 0.986 427 K CA -1.159 55.305 56.287 0.294 0.000 0.880 427 K CB 2.182 34.790 32.500 0.180 0.000 1.474 427 K HN 0.305 nan 8.250 nan 0.000 0.433 428 L N 1.806 123.097 121.223 0.114 0.000 2.265 428 L HA 0.347 4.683 4.340 -0.007 0.000 0.289 428 L C -0.535 176.324 176.870 -0.019 0.000 1.033 428 L CA -0.064 54.772 54.840 -0.007 0.000 0.814 428 L CB 0.859 42.884 42.059 -0.056 0.000 1.203 428 L HN 0.564 nan 8.230 nan 0.000 0.423 429 K N 5.733 126.131 120.400 -0.003 0.000 2.201 429 K HA 0.486 4.801 4.320 -0.007 0.000 0.278 429 K C -1.035 175.593 176.600 0.047 0.000 1.027 429 K CA -0.434 55.864 56.287 0.019 0.000 0.909 429 K CB 0.657 33.172 32.500 0.025 0.000 1.062 429 K HN 0.676 nan 8.250 nan 0.000 0.465 430 I N 4.818 125.424 120.570 0.059 0.000 2.354 430 I HA 0.244 4.410 4.170 -0.007 0.000 0.292 430 I C -0.352 175.766 176.117 0.003 0.000 0.989 430 I CA -0.671 60.698 61.300 0.114 0.000 1.188 430 I CB 1.568 39.659 38.000 0.151 0.000 1.342 430 I HN 0.411 nan 8.210 nan 0.000 0.457 431 K N 7.561 127.936 120.400 -0.041 0.000 2.358 431 K HA 0.669 4.985 4.320 -0.007 0.000 0.260 431 K C -1.071 175.381 176.600 -0.246 0.000 0.956 431 K CA -0.517 55.688 56.287 -0.136 0.000 0.834 431 K CB 2.336 34.791 32.500 -0.074 0.000 1.102 431 K HN 0.476 nan 8.250 nan 0.000 0.431 432 I N 2.536 122.870 120.570 -0.392 0.000 2.436 432 I HA 0.211 4.377 4.170 -0.007 0.000 0.289 432 I C -0.787 175.218 176.117 -0.187 0.000 1.010 432 I CA -0.756 60.305 61.300 -0.399 0.000 1.098 432 I CB 1.861 39.411 38.000 -0.750 0.000 1.266 432 I HN 0.436 nan 8.210 nan 0.000 0.434 433 D N 6.506 126.857 120.400 -0.083 0.000 2.217 433 D HA 0.461 5.097 4.640 -0.007 0.000 0.243 433 D C -1.138 175.191 176.300 0.049 0.000 1.054 433 D CA 0.015 53.995 54.000 -0.034 0.000 0.838 433 D CB 2.054 42.809 40.800 -0.075 0.000 1.162 433 D HN 0.372 nan 8.370 nan 0.000 0.472 434 Y N -1.798 118.485 120.300 -0.029 0.000 2.615 434 Y HA 0.682 5.229 4.550 -0.005 0.000 0.341 434 Y C -0.545 175.357 175.900 0.002 0.000 1.089 434 Y CA -1.089 56.989 58.100 -0.037 0.000 1.049 434 Y CB 1.250 39.645 38.460 -0.107 0.000 1.296 434 Y HN 0.221 nan 8.280 nan 0.000 0.470 435 T N -0.571 114.071 114.554 0.147 0.000 2.916 435 T HA 0.820 5.165 4.350 -0.007 0.000 0.292 435 T C -1.558 173.261 174.700 0.199 0.000 1.055 435 T CA -0.868 61.310 62.100 0.130 0.000 1.009 435 T CB 1.609 70.568 68.868 0.152 0.000 1.118 435 T HN 0.762 nan 8.240 nan 0.000 0.497 436 V N 1.591 121.583 119.914 0.130 0.000 2.588 436 V HA 0.412 4.528 4.120 -0.007 0.000 0.304 436 V C -0.197 175.905 176.094 0.014 0.000 1.042 436 V CA -0.945 61.346 62.300 -0.014 0.000 0.877 436 V CB 1.584 33.352 31.823 -0.092 0.000 0.996 436 V HN 1.141 nan 8.190 nan 0.000 0.425 437 D N 2.592 122.993 120.400 0.001 0.000 2.443 437 D HA 0.029 4.665 4.640 -0.007 0.000 0.239 437 D C 0.846 177.125 176.300 -0.034 0.000 1.136 437 D CA 0.125 54.154 54.000 0.049 0.000 0.879 437 D CB 1.015 41.846 40.800 0.053 0.000 1.195 437 D HN 0.575 nan 8.370 nan 0.000 0.443 438 D N 0.834 121.232 120.400 -0.003 0.000 2.309 438 D HA -0.131 4.505 4.640 -0.007 0.000 0.212 438 D C 1.753 178.034 176.300 -0.033 0.000 0.968 438 D CA 0.789 54.779 54.000 -0.016 0.000 0.882 438 D CB -0.173 40.629 40.800 0.003 0.000 0.918 438 D HN 0.411 nan 8.370 nan 0.000 0.503 439 S N -0.529 115.151 115.700 -0.034 0.000 2.561 439 S HA 0.006 4.472 4.470 -0.007 0.000 0.225 439 S C 0.969 175.534 174.600 -0.057 0.000 0.977 439 S CA -0.280 57.902 58.200 -0.031 0.000 0.926 439 S CB -0.109 63.083 63.200 -0.012 0.000 0.769 439 S HN -0.091 nan 8.310 nan 0.000 0.533 440 V N 3.154 122.999 119.914 -0.115 0.000 2.637 440 V HA 0.395 4.511 4.120 -0.007 0.000 0.296 440 V C 0.480 176.506 176.094 -0.113 0.000 1.046 440 V CA -0.164 62.038 62.300 -0.165 0.000 1.066 440 V CB 0.844 32.443 31.823 -0.373 0.000 0.968 440 V HN 0.489 nan 8.190 nan 0.000 0.483 441 V N 1.810 121.702 119.914 -0.036 0.000 3.046 441 V HA 0.618 4.734 4.120 -0.007 0.000 0.316 441 V C -0.008 176.148 176.094 0.103 0.000 1.104 441 V CA -1.124 61.191 62.300 0.025 0.000 1.006 441 V CB 1.727 33.572 31.823 0.036 0.000 1.058 441 V HN 0.874 nan 8.190 nan 0.000 0.440 442 E N 0.717 120.988 120.200 0.118 0.000 2.608 442 E HA 0.309 4.655 4.350 -0.007 0.000 0.259 442 E C 1.238 177.936 176.600 0.163 0.000 0.951 442 E CA 1.414 57.913 56.400 0.164 0.000 0.945 442 E CB 0.060 29.832 29.700 0.120 0.000 0.916 442 E HN 1.742 nan 8.360 nan 0.000 0.477 443 G N 4.052 112.973 108.800 0.201 0.000 2.268 443 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.240 443 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.240 443 G C -0.011 175.043 174.900 0.258 0.000 1.010 443 G CA 0.129 45.339 45.100 0.184 0.000 0.618 443 G HN 0.659 nan 8.290 nan 0.000 0.516 444 D N 0.365 120.935 120.400 0.284 0.000 2.378 444 D HA 0.528 5.164 4.640 -0.007 0.000 0.238 444 D C 0.419 176.974 176.300 0.425 0.000 1.180 444 D CA 1.101 55.279 54.000 0.296 0.000 0.895 444 D CB 0.377 41.314 40.800 0.229 0.000 1.192 444 D HN 0.703 nan 8.370 nan 0.000 0.438 445 Y N -1.351 119.081 120.300 0.221 0.000 2.571 445 Y HA 0.598 5.142 4.550 -0.010 0.000 0.341 445 Y C -1.142 174.863 175.900 0.175 0.000 1.076 445 Y CA -1.558 56.581 58.100 0.064 0.000 1.029 445 Y CB 0.804 39.225 38.460 -0.065 0.000 1.308 445 Y HN 0.290 nan 8.280 nan 0.000 0.461 446 F N -0.101 119.894 119.950 0.075 0.000 2.618 446 F HA 0.979 5.501 4.527 -0.008 0.000 0.332 446 F C -0.578 175.339 175.800 0.196 0.000 1.061 446 F CA -0.692 57.356 58.000 0.080 0.000 0.974 446 F CB 1.841 40.854 39.000 0.021 0.000 1.310 446 F HN 0.754 nan 8.300 nan 0.000 0.491 447 T N -0.811 113.951 114.554 0.347 0.000 2.916 447 T HA 0.776 5.122 4.350 -0.007 0.000 0.292 447 T C -1.500 173.359 174.700 0.266 0.000 1.055 447 T CA -0.816 61.405 62.100 0.201 0.000 1.009 447 T CB 1.569 70.543 68.868 0.176 0.000 1.118 447 T HN 0.728 nan 8.240 nan 0.000 0.497 448 V N 2.198 122.206 119.914 0.157 0.000 2.443 448 V HA 0.446 4.561 4.120 -0.007 0.000 0.293 448 V C -0.887 175.105 176.094 -0.170 0.000 1.021 448 V CA -0.767 61.531 62.300 -0.004 0.000 0.848 448 V CB 1.480 33.280 31.823 -0.038 0.000 0.998 448 V HN 1.054 nan 8.190 nan 0.000 0.424 449 D N 3.475 123.807 120.400 -0.113 0.000 2.317 449 D HA 0.334 4.970 4.640 -0.007 0.000 0.234 449 D C 0.380 176.644 176.300 -0.060 0.000 1.112 449 D CA -0.338 53.661 54.000 -0.001 0.000 0.840 449 D CB 1.220 42.062 40.800 0.069 0.000 1.078 449 D HN 0.369 nan 8.370 nan 0.000 0.486 450 F N 2.469 122.558 119.950 0.232 0.000 2.811 450 F HA 0.209 4.730 4.527 -0.011 0.000 0.301 450 F C 2.029 177.967 175.800 0.229 0.000 1.151 450 F CA 0.657 58.796 58.000 0.232 0.000 1.412 450 F CB -0.148 38.995 39.000 0.237 0.000 1.113 450 F HN 0.643 nan 8.300 nan 0.000 0.579 451 G N 0.785 109.776 108.800 0.318 0.000 2.539 451 G HA2 -0.340 3.615 3.960 -0.007 0.000 0.256 451 G HA3 -0.340 3.615 3.960 -0.007 0.000 0.256 451 G C 0.913 175.952 174.900 0.231 0.000 1.233 451 G CA 0.280 45.522 45.100 0.237 0.000 0.936 451 G HN 0.298 nan 8.290 nan 0.000 0.571 452 K N -0.925 119.536 120.400 0.101 0.000 2.284 452 K HA 0.276 4.592 4.320 -0.007 0.000 0.198 452 K C 1.959 178.547 176.600 -0.020 0.000 1.048 452 K CA 1.326 57.534 56.287 -0.132 0.000 0.987 452 K CB 0.270 32.436 32.500 -0.557 0.000 0.800 452 K HN 0.460 nan 8.250 nan 0.000 0.486 453 Y N 0.418 120.919 120.300 0.335 0.000 2.462 453 Y HA 0.285 4.836 4.550 0.003 0.000 0.253 453 Y C 0.875 176.810 175.900 0.059 0.000 1.095 453 Y CA -0.764 57.496 58.100 0.266 0.000 1.283 453 Y CB 0.494 39.034 38.460 0.133 0.000 1.138 453 Y HN -0.052 nan 8.280 nan 0.000 0.522 454 I N -2.019 118.607 120.570 0.095 0.000 3.042 454 I HA 0.666 4.832 4.170 -0.007 0.000 0.310 454 I C -0.861 174.969 176.117 -0.478 0.000 1.117 454 I CA -1.258 59.839 61.300 -0.339 0.000 1.003 454 I CB 2.332 40.260 38.000 -0.120 0.000 1.228 454 I HN -0.027 nan 8.210 nan 0.000 0.443 455 H N 0.562 119.184 119.070 -0.746 0.000 2.865 455 H HA 0.755 5.306 4.556 -0.008 0.000 0.372 455 H C -3.093 171.702 175.328 -0.887 0.000 1.173 455 H CA -2.574 53.012 56.048 -0.770 0.000 1.147 455 H CB 1.400 30.602 29.762 -0.933 0.000 1.805 455 H HN 0.378 nan 8.280 nan 0.000 0.553 456 P HA 0.323 nan 4.420 nan 0.000 0.274 456 P C 0.501 177.492 177.300 -0.516 0.000 1.237 456 P CA 1.034 63.637 63.100 -0.827 0.000 0.793 456 P CB 0.812 31.942 31.700 -0.951 0.000 0.977 457 G N 0.503 109.093 108.800 -0.351 0.000 2.760 457 G HA2 -0.050 3.906 3.960 -0.007 0.000 0.246 457 G HA3 -0.050 3.906 3.960 -0.007 0.000 0.246 457 G C 0.282 174.955 174.900 -0.378 0.000 1.359 457 G CA 0.166 45.113 45.100 -0.255 0.000 0.861 457 G HN 0.791 nan 8.290 nan 0.000 0.541 458 T N -4.579 109.715 114.554 -0.434 0.000 2.614 458 T HA 0.536 4.882 4.350 -0.007 0.000 0.163 458 T C 2.453 176.769 174.700 -0.640 0.000 0.806 458 T CA 1.885 63.338 62.100 -1.079 0.000 1.020 458 T CB -0.258 67.659 68.868 -1.584 0.000 2.539 458 T HN 1.922 nan 8.240 nan 0.000 0.380 459 S N 0.695 116.025 115.700 -0.618 0.000 2.406 459 S HA 0.196 4.662 4.470 -0.007 0.000 0.224 459 S C 1.293 175.976 174.600 0.139 0.000 1.030 459 S CA -0.179 57.981 58.200 -0.067 0.000 0.958 459 S CB -0.576 62.627 63.200 0.004 0.000 0.811 459 S HN 0.551 nan 8.310 nan 0.000 0.489 460 R N 3.526 124.055 120.500 0.049 0.000 2.401 460 R HA 0.209 4.545 4.340 -0.007 0.000 0.299 460 R C -0.367 175.910 176.300 -0.038 0.000 1.064 460 R CA 0.134 56.246 56.100 0.020 0.000 1.000 460 R CB 0.441 30.734 30.300 -0.012 0.000 0.973 460 R HN 0.631 nan 8.270 nan 0.000 0.438 461 K N 4.254 124.521 120.400 -0.221 0.000 2.340 461 K HA 0.598 4.914 4.320 -0.007 0.000 0.244 461 K C -2.679 173.706 176.600 -0.358 0.000 0.973 461 K CA -2.115 53.806 56.287 -0.610 0.000 0.828 461 K CB 1.455 33.398 32.500 -0.929 0.000 1.226 461 K HN 0.238 nan 8.250 nan 0.000 0.437 462 P HA -0.058 nan 4.420 nan 0.000 0.266 462 P C -1.111 175.943 177.300 -0.411 0.000 1.193 462 P CA 0.194 63.033 63.100 -0.434 0.000 0.770 462 P CB 0.069 31.661 31.700 -0.180 0.000 0.836 463 Y N 1.555 121.792 120.300 -0.105 0.000 2.326 463 Y HA 0.407 4.951 4.550 -0.010 0.000 0.333 463 Y C 1.453 177.212 175.900 -0.234 0.000 1.240 463 Y CA 0.289 58.236 58.100 -0.255 0.000 1.365 463 Y CB 0.572 38.723 38.460 -0.514 0.000 1.289 463 Y HN 0.206 nan 8.280 nan 0.000 0.548 464 R N 0.361 120.814 120.500 -0.077 0.000 2.855 464 R HA 0.816 5.151 4.340 -0.007 0.000 0.266 464 R C -1.539 174.702 176.300 -0.099 0.000 1.034 464 R CA -1.308 54.755 56.100 -0.063 0.000 0.944 464 R CB 2.381 32.681 30.300 -0.000 0.000 1.219 464 R HN 0.508 nan 8.270 nan 0.000 0.474 465 V N -0.858 119.035 119.914 -0.036 0.000 2.823 465 V HA 0.565 4.681 4.120 -0.007 0.000 0.312 465 V C -0.529 175.589 176.094 0.039 0.000 1.072 465 V CA -1.208 61.101 62.300 0.015 0.000 0.937 465 V CB 1.954 33.811 31.823 0.058 0.000 1.013 465 V HN 0.580 nan 8.190 nan 0.000 0.430 466 N N 2.549 121.305 118.700 0.093 0.000 2.445 466 N HA 0.344 5.079 4.740 -0.007 0.000 0.264 466 N C -0.143 175.409 175.510 0.070 0.000 1.227 466 N CA -0.352 52.755 53.050 0.095 0.000 0.963 466 N CB 0.266 38.830 38.487 0.128 0.000 1.188 466 N HN 0.817 nan 8.380 nan 0.000 0.491 467 N N 0.432 119.142 118.700 0.016 0.000 2.371 467 N HA 0.206 4.941 4.740 -0.007 0.000 0.243 467 N C 0.058 175.358 175.510 -0.350 0.000 1.287 467 N CA -0.077 52.877 53.050 -0.161 0.000 0.911 467 N CB 0.555 38.915 38.487 -0.213 0.000 1.142 467 N HN 0.486 nan 8.380 nan 0.000 0.451 468 I N -1.808 118.441 120.570 -0.534 0.000 2.493 468 I HA 0.526 4.692 4.170 -0.007 0.000 0.298 468 I C -0.859 174.908 176.117 -0.583 0.000 0.998 468 I CA -0.762 60.233 61.300 -0.509 0.000 1.137 468 I CB 1.449 39.050 38.000 -0.665 0.000 1.310 468 I HN 0.364 nan 8.210 nan 0.000 0.445 469 H N 2.320 121.366 119.070 -0.040 0.000 2.865 469 H HA 0.460 5.012 4.556 -0.006 0.000 0.372 469 H C -0.960 174.331 175.328 -0.062 0.000 1.173 469 H CA -0.670 55.344 56.048 -0.057 0.000 1.147 469 H CB 1.431 31.179 29.762 -0.022 0.000 1.805 469 H HN 0.767 nan 8.280 nan 0.000 0.553 470 D N 0.149 120.562 120.400 0.022 0.000 2.447 470 D HA 0.188 4.823 4.640 -0.007 0.000 0.265 470 D C 1.200 177.526 176.300 0.043 0.000 1.250 470 D CA -0.239 53.759 54.000 -0.003 0.000 1.046 470 D CB 0.297 41.090 40.800 -0.012 0.000 1.095 470 D HN 0.553 nan 8.370 nan 0.000 0.555 471 A N -0.366 122.465 122.820 0.017 0.000 2.070 471 A HA -0.167 4.149 4.320 -0.007 0.000 0.220 471 A C 1.432 179.024 177.584 0.014 0.000 1.159 471 A CA 1.030 53.073 52.037 0.011 0.000 0.656 471 A CB -0.649 18.348 19.000 -0.005 0.000 0.800 471 A HN 0.547 nan 8.150 nan 0.000 0.453 472 N N -1.049 117.668 118.700 0.029 0.000 2.235 472 N HA 0.204 4.940 4.740 -0.007 0.000 0.209 472 N C 1.055 176.584 175.510 0.031 0.000 1.122 472 N CA 0.898 53.966 53.050 0.029 0.000 0.845 472 N CB 0.632 39.145 38.487 0.043 0.000 1.004 472 N HN 0.586 nan 8.380 nan 0.000 0.499 473 G N 1.175 109.993 108.800 0.030 0.000 2.179 473 G HA2 -0.309 3.647 3.960 -0.007 0.000 0.260 473 G HA3 -0.309 3.647 3.960 -0.007 0.000 0.260 473 G C 0.106 175.069 174.900 0.105 0.000 0.977 473 G CA -0.272 44.819 45.100 -0.015 0.000 0.641 473 G HN 0.307 nan 8.290 nan 0.000 0.533 474 R N 0.858 121.461 120.500 0.172 0.000 2.491 474 R HA 0.374 4.710 4.340 -0.007 0.000 0.283 474 R C -0.027 176.411 176.300 0.231 0.000 1.072 474 R CA 0.284 56.536 56.100 0.255 0.000 1.048 474 R CB 0.354 30.899 30.300 0.407 0.000 0.983 474 R HN 0.177 nan 8.270 nan 0.000 0.450 475 T N 3.909 118.597 114.554 0.223 0.000 2.779 475 T HA 0.148 4.494 4.350 -0.007 0.000 0.296 475 T C 1.684 176.352 174.700 -0.055 0.000 0.938 475 T CA -0.118 62.005 62.100 0.039 0.000 1.119 475 T CB 0.531 69.422 68.868 0.039 0.000 0.891 475 T HN 0.464 nan 8.240 nan 0.000 0.526 476 I N 1.665 122.081 120.570 -0.257 0.000 2.494 476 I HA 0.233 4.399 4.170 -0.007 0.000 0.250 476 I C 1.269 177.396 176.117 0.016 0.000 1.112 476 I CA 0.391 61.542 61.300 -0.248 0.000 1.438 476 I CB 0.119 37.941 38.000 -0.296 0.000 1.111 476 I HN 0.612 nan 8.210 nan 0.000 0.431 477 A N 0.538 123.260 122.820 -0.163 0.000 2.574 477 A HA 0.604 4.920 4.320 -0.007 0.000 0.297 477 A C -1.006 176.447 177.584 -0.217 0.000 1.062 477 A CA -0.511 51.382 52.037 -0.239 0.000 0.686 477 A CB 1.345 20.014 19.000 -0.552 0.000 1.285 477 A HN -0.036 nan 8.150 nan 0.000 0.403 478 I N 2.067 122.534 120.570 -0.172 0.000 2.371 478 I HA 0.384 4.550 4.170 -0.007 0.000 0.290 478 I C 1.031 177.018 176.117 -0.216 0.000 1.028 478 I CA 0.066 61.282 61.300 -0.140 0.000 1.345 478 I CB 0.590 38.536 38.000 -0.089 0.000 1.407 478 I HN 0.751 nan 8.210 nan 0.000 0.501 479 G N 4.833 113.511 108.800 -0.204 0.000 2.338 479 G HA2 0.537 4.493 3.960 -0.007 0.000 0.298 479 G HA3 0.537 4.493 3.960 -0.007 0.000 0.298 479 G C -0.284 174.429 174.900 -0.312 0.000 1.140 479 G CA -0.219 44.623 45.100 -0.430 0.000 0.860 479 G HN 0.699 nan 8.290 nan 0.000 0.470 480 S N 0.803 116.273 115.700 -0.383 0.000 2.599 480 S HA 0.717 5.183 4.470 -0.007 0.000 0.287 480 S C -1.426 173.096 174.600 -0.130 0.000 1.105 480 S CA -0.928 57.144 58.200 -0.214 0.000 0.899 480 S CB 2.067 65.137 63.200 -0.216 0.000 1.100 480 S HN 0.784 nan 8.310 nan 0.000 0.482 481 Y N 0.798 120.990 120.300 -0.180 0.000 2.425 481 Y HA 0.605 5.154 4.550 -0.001 0.000 0.344 481 Y C -1.531 174.320 175.900 -0.082 0.000 0.969 481 Y CA -0.795 57.245 58.100 -0.099 0.000 1.052 481 Y CB 1.956 40.386 38.460 -0.049 0.000 1.215 481 Y HN 0.890 nan 8.280 nan 0.000 0.451 482 D N 2.788 122.779 120.400 -0.682 0.000 2.392 482 D HA 0.223 4.859 4.640 -0.007 0.000 0.228 482 D C 0.594 176.380 176.300 -0.857 0.000 1.074 482 D CA 0.071 53.724 54.000 -0.579 0.000 0.838 482 D CB 1.358 41.962 40.800 -0.326 0.000 1.067 482 D HN 0.573 nan 8.370 nan 0.000 0.511 483 S N 2.829 118.180 115.700 -0.581 0.000 2.382 483 S HA -0.199 4.267 4.470 -0.007 0.000 0.228 483 S C 2.084 176.598 174.600 -0.142 0.000 1.027 483 S CA 0.742 58.773 58.200 -0.280 0.000 0.991 483 S CB -0.284 62.913 63.200 -0.005 0.000 0.823 483 S HN 0.468 nan 8.310 nan 0.000 0.469 484 A N 1.863 124.596 122.820 -0.145 0.000 1.972 484 A HA -0.000 4.315 4.320 -0.007 0.000 0.219 484 A C 2.392 179.934 177.584 -0.070 0.000 1.169 484 A CA 1.888 53.872 52.037 -0.089 0.000 0.635 484 A CB -1.119 17.831 19.000 -0.084 0.000 0.810 484 A HN 0.804 nan 8.150 nan 0.000 0.446 485 T N -4.532 109.967 114.554 -0.092 0.000 3.044 485 T HA 0.166 4.512 4.350 -0.007 0.000 0.260 485 T C 0.446 175.160 174.700 0.023 0.000 1.019 485 T CA 0.452 62.531 62.100 -0.036 0.000 0.921 485 T CB -0.719 68.124 68.868 -0.042 0.000 1.053 485 T HN 0.587 nan 8.240 nan 0.000 0.533 486 N N 0.836 119.538 118.700 0.003 0.000 2.714 486 N HA -0.161 4.575 4.740 -0.007 0.000 0.252 486 N C -1.292 174.451 175.510 0.388 0.000 1.014 486 N CA 0.721 53.917 53.050 0.243 0.000 0.735 486 N CB -0.878 37.865 38.487 0.427 0.000 0.924 486 N HN 0.490 nan 8.380 nan 0.000 0.540 487 T N 0.374 115.000 114.554 0.121 0.000 2.886 487 T HA 0.641 4.987 4.350 -0.007 0.000 0.292 487 T C -0.312 174.509 174.700 0.202 0.000 1.012 487 T CA -0.096 62.141 62.100 0.227 0.000 0.982 487 T CB 1.780 70.691 68.868 0.071 0.000 1.018 487 T HN 0.388 nan 8.240 nan 0.000 0.451 488 A N 2.901 125.945 122.820 0.372 0.000 2.303 488 A HA 0.753 5.069 4.320 -0.007 0.000 0.317 488 A C -0.101 177.371 177.584 -0.188 0.000 1.149 488 A CA -0.631 51.490 52.037 0.140 0.000 0.822 488 A CB 0.732 19.886 19.000 0.257 0.000 1.131 488 A HN 0.727 nan 8.150 nan 0.000 0.493 489 K N 1.538 121.680 120.400 -0.430 0.000 2.270 489 K HA 0.554 4.870 4.320 -0.007 0.000 0.255 489 K C -2.068 174.043 176.600 -0.815 0.000 0.936 489 K CA -0.389 55.623 56.287 -0.458 0.000 0.809 489 K CB 1.055 33.336 32.500 -0.365 0.000 1.131 489 K HN 0.677 nan 8.250 nan 0.000 0.427 490 Y N 1.693 121.610 120.300 -0.638 0.000 2.345 490 Y HA 0.236 4.782 4.550 -0.006 0.000 0.331 490 Y C -0.331 175.127 175.900 -0.738 0.000 0.959 490 Y CA -0.693 56.881 58.100 -0.877 0.000 1.204 490 Y CB 2.269 39.754 38.460 -1.625 0.000 1.135 490 Y HN 0.410 nan 8.280 nan 0.000 0.477 491 T N 4.938 119.268 114.554 -0.374 0.000 2.758 491 T HA 0.359 4.705 4.350 -0.007 0.000 0.285 491 T C -0.351 174.233 174.700 -0.192 0.000 0.981 491 T CA -0.629 61.357 62.100 -0.191 0.000 0.965 491 T CB 0.014 68.828 68.868 -0.091 0.000 0.927 491 T HN 0.187 nan 8.240 nan 0.000 0.448 492 F N 3.135 123.139 119.950 0.090 0.000 2.529 492 F HA 0.243 4.766 4.527 -0.007 0.000 0.365 492 F C 1.888 177.742 175.800 0.090 0.000 1.102 492 F CA -0.399 57.657 58.000 0.094 0.000 1.271 492 F CB 0.330 39.405 39.000 0.124 0.000 1.120 492 F HN 0.550 nan 8.300 nan 0.000 0.579 493 T N -1.094 113.641 114.554 0.302 0.000 2.865 493 T HA 0.143 4.489 4.350 -0.007 0.000 0.302 493 T C 1.074 175.923 174.700 0.249 0.000 1.078 493 T CA -0.215 62.018 62.100 0.222 0.000 0.942 493 T CB 0.208 69.195 68.868 0.198 0.000 1.387 493 T HN 0.700 nan 8.240 nan 0.000 0.557 494 N N -1.177 117.635 118.700 0.187 0.000 2.571 494 N HA -0.115 4.621 4.740 -0.007 0.000 0.189 494 N C 1.471 177.089 175.510 0.179 0.000 1.154 494 N CA -0.047 53.091 53.050 0.146 0.000 0.907 494 N CB -0.574 37.959 38.487 0.076 0.000 0.977 494 N HN 0.600 nan 8.380 nan 0.000 0.449 495 Y N 2.074 122.468 120.300 0.156 0.000 2.139 495 Y HA -0.265 4.281 4.550 -0.006 0.000 0.282 495 Y C 2.226 178.259 175.900 0.221 0.000 1.179 495 Y CA 1.877 60.122 58.100 0.242 0.000 1.161 495 Y CB -0.239 38.385 38.460 0.274 0.000 0.970 495 Y HN 0.169 nan 8.280 nan 0.000 0.511 496 V N -3.279 116.854 119.914 0.365 0.000 3.380 496 V HA -0.069 4.047 4.120 -0.007 0.000 0.268 496 V C 1.308 177.440 176.094 0.063 0.000 1.168 496 V CA 1.821 64.234 62.300 0.189 0.000 1.156 496 V CB -0.289 31.536 31.823 0.004 0.000 0.785 496 V HN 0.296 nan 8.190 nan 0.000 0.487 497 D N 0.365 120.790 120.400 0.042 0.000 2.355 497 D HA 0.243 4.879 4.640 -0.007 0.000 0.206 497 D C 1.988 178.231 176.300 -0.096 0.000 1.010 497 D CA 0.791 54.782 54.000 -0.016 0.000 0.875 497 D CB 0.578 41.379 40.800 0.002 0.000 0.966 497 D HN 0.504 nan 8.370 nan 0.000 0.512 498 I N -0.352 120.107 120.570 -0.185 0.000 2.480 498 I HA -0.132 4.034 4.170 -0.007 0.000 0.251 498 I C 0.149 175.927 176.117 -0.565 0.000 1.124 498 I CA 0.770 61.810 61.300 -0.434 0.000 1.444 498 I CB 0.173 37.774 38.000 -0.665 0.000 1.098 498 I HN -0.154 nan 8.210 nan 0.000 0.428 499 Y N 0.598 120.771 120.300 -0.213 0.000 2.468 499 Y HA 0.410 4.955 4.550 -0.007 0.000 0.342 499 Y C 0.138 175.989 175.900 -0.081 0.000 1.021 499 Y CA -1.176 56.809 58.100 -0.192 0.000 1.079 499 Y CB 0.818 39.063 38.460 -0.357 0.000 1.226 499 Y HN -0.093 nan 8.280 nan 0.000 0.460 500 N N 0.943 119.719 118.700 0.126 0.000 2.502 500 N HA 0.158 4.894 4.740 -0.007 0.000 0.280 500 N C -0.359 175.205 175.510 0.090 0.000 1.223 500 N CA -0.568 52.530 53.050 0.080 0.000 0.966 500 N CB 0.784 39.296 38.487 0.040 0.000 1.203 500 N HN 0.736 nan 8.380 nan 0.000 0.565 501 N N -0.358 118.379 118.700 0.060 0.000 2.725 501 N HA -0.170 4.566 4.740 -0.007 0.000 0.251 501 N C -1.392 174.155 175.510 0.061 0.000 1.031 501 N CA 0.203 53.282 53.050 0.047 0.000 0.720 501 N CB -1.291 37.214 38.487 0.030 0.000 0.930 501 N HN 0.279 nan 8.380 nan 0.000 0.543 502 V N 1.995 121.967 119.914 0.096 0.000 2.485 502 V HA 0.227 4.343 4.120 -0.007 0.000 0.287 502 V C 1.058 177.185 176.094 0.056 0.000 1.022 502 V CA 0.488 62.877 62.300 0.148 0.000 1.067 502 V CB 0.473 32.419 31.823 0.206 0.000 0.967 502 V HN 0.431 nan 8.190 nan 0.000 0.479 503 R N 3.817 124.296 120.500 -0.036 0.000 2.739 503 R HA 0.887 5.223 4.340 -0.007 0.000 0.271 503 R C -0.350 175.697 176.300 -0.422 0.000 1.010 503 R CA -0.570 55.381 56.100 -0.249 0.000 0.897 503 R CB 2.270 32.472 30.300 -0.164 0.000 1.236 503 R HN 0.795 nan 8.270 nan 0.000 0.466 504 G N 0.034 108.314 108.800 -0.866 0.000 2.428 504 G HA2 0.490 4.446 3.960 -0.007 0.000 0.304 504 G HA3 0.490 4.446 3.960 -0.007 0.000 0.304 504 G C -1.591 172.968 174.900 -0.570 0.000 1.303 504 G CA -0.210 44.525 45.100 -0.608 0.000 0.825 504 G HN 0.923 nan 8.290 nan 0.000 0.484 505 S N -1.366 114.294 115.700 -0.067 0.000 2.618 505 S HA 0.921 5.387 4.470 -0.007 0.000 0.277 505 S C -1.012 173.830 174.600 0.403 0.000 1.138 505 S CA -0.634 57.654 58.200 0.145 0.000 0.844 505 S CB 2.131 65.336 63.200 0.009 0.000 1.127 505 S HN 2.110 nan 8.310 nan 0.000 0.474 506 F N -1.396 118.632 119.950 0.129 0.000 2.741 506 F HA 0.890 5.411 4.527 -0.009 0.000 0.313 506 F C -0.933 174.907 175.800 0.068 0.000 1.153 506 F CA -0.632 57.421 58.000 0.089 0.000 0.931 506 F CB 1.044 40.081 39.000 0.062 0.000 1.335 506 F HN 0.946 nan 8.300 nan 0.000 0.460 507 S N 1.083 116.884 115.700 0.168 0.000 2.595 507 S HA 0.911 5.376 4.470 -0.007 0.000 0.281 507 S C -1.661 173.048 174.600 0.181 0.000 1.117 507 S CA -0.831 57.399 58.200 0.049 0.000 0.873 507 S CB 2.078 65.302 63.200 0.040 0.000 1.108 507 S HN 0.881 nan 8.310 nan 0.000 0.477 508 L N 1.265 122.569 121.223 0.136 0.000 2.401 508 L HA 0.581 4.917 4.340 -0.007 0.000 0.266 508 L C -0.946 175.968 176.870 0.073 0.000 0.991 508 L CA -0.775 54.165 54.840 0.167 0.000 0.818 508 L CB 1.843 44.073 42.059 0.285 0.000 1.321 508 L HN 0.616 nan 8.230 nan 0.000 0.413 509 L N 1.864 123.097 121.223 0.017 0.000 2.357 509 L HA 0.703 5.039 4.340 -0.007 0.000 0.273 509 L C 0.063 176.865 176.870 -0.113 0.000 1.080 509 L CA -0.230 54.586 54.840 -0.039 0.000 0.803 509 L CB 1.753 43.772 42.059 -0.067 0.000 1.174 509 L HN 0.756 nan 8.230 nan 0.000 0.443 510 S N 0.216 115.852 115.700 -0.107 0.000 2.588 510 S HA 0.719 5.184 4.470 -0.007 0.000 0.275 510 S C -1.750 172.816 174.600 -0.056 0.000 1.130 510 S CA -0.832 57.243 58.200 -0.208 0.000 0.855 510 S CB 2.099 65.196 63.200 -0.172 0.000 1.116 510 S HN 0.464 nan 8.310 nan 0.000 0.472 511 W N 1.230 122.136 121.300 -0.657 0.000 3.031 511 W HA 0.660 5.314 4.660 -0.009 0.000 0.337 511 W C -2.787 173.260 176.519 -0.786 0.000 1.187 511 W CA -1.991 55.019 57.345 -0.559 0.000 1.166 511 W CB 1.574 30.744 29.460 -0.483 0.000 1.437 511 W HN 0.525 nan 8.180 nan 0.000 0.551 512 P HA 0.187 nan 4.420 nan 0.000 0.277 512 P C -0.575 176.561 177.300 -0.274 0.000 1.240 512 P CA -0.120 62.647 63.100 -0.556 0.000 0.798 512 P CB 0.734 31.870 31.700 -0.940 0.000 0.979 513 F N 1.633 121.615 119.950 0.054 0.000 2.502 513 F HA 0.131 4.658 4.527 -0.000 0.000 0.371 513 F C 1.930 177.788 175.800 0.097 0.000 1.083 513 F CA 0.374 58.472 58.000 0.163 0.000 1.174 513 F CB -0.010 39.079 39.000 0.150 0.000 1.096 513 F HN 0.232 nan 8.300 nan 0.000 0.545 514 K N 1.810 122.385 120.400 0.291 0.000 2.442 514 K HA -0.121 4.195 4.320 -0.007 0.000 0.198 514 K C 0.949 177.607 176.600 0.097 0.000 1.042 514 K CA 0.980 57.360 56.287 0.154 0.000 0.958 514 K CB 0.048 32.621 32.500 0.122 0.000 0.766 514 K HN 0.557 nan 8.250 nan 0.000 0.474 515 E N 0.189 120.479 120.200 0.150 0.000 2.442 515 E HA 0.042 4.388 4.350 -0.007 0.000 0.195 515 E C 1.330 177.978 176.600 0.080 0.000 1.030 515 E CA 0.424 56.872 56.400 0.080 0.000 0.869 515 E CB 0.267 30.008 29.700 0.068 0.000 0.857 515 E HN 0.191 nan 8.360 nan 0.000 0.505 516 L N -0.849 120.464 121.223 0.148 0.000 2.526 516 L HA 0.195 4.531 4.340 -0.007 0.000 0.210 516 L C 0.252 177.233 176.870 0.185 0.000 1.048 516 L CA 0.078 55.024 54.840 0.177 0.000 0.852 516 L CB 0.617 42.824 42.059 0.246 0.000 1.128 516 L HN -0.155 nan 8.230 nan 0.000 0.482 517 V N 1.354 121.361 119.914 0.155 0.000 2.258 517 V HA 0.060 4.176 4.120 -0.007 0.000 0.258 517 V C 1.258 177.441 176.094 0.148 0.000 1.121 517 V CA 0.486 62.838 62.300 0.088 0.000 0.942 517 V CB 0.229 31.966 31.823 -0.143 0.000 1.170 517 V HN 0.432 nan 8.190 nan 0.000 0.487 518 T N -0.738 113.876 114.554 0.100 0.000 3.014 518 T HA 0.110 4.456 4.350 -0.007 0.000 0.250 518 T C 0.747 175.454 174.700 0.011 0.000 1.060 518 T CA 0.100 62.203 62.100 0.005 0.000 1.040 518 T CB 0.315 69.175 68.868 -0.014 0.000 0.971 518 T HN 0.476 nan 8.240 nan 0.000 0.497 519 T N 2.686 117.313 114.554 0.122 0.000 2.861 519 T HA 0.435 4.781 4.350 -0.007 0.000 0.287 519 T C -1.262 173.548 174.700 0.182 0.000 1.003 519 T CA -0.770 61.391 62.100 0.101 0.000 0.977 519 T CB 1.707 70.609 68.868 0.055 0.000 0.996 519 T HN 0.097 nan 8.240 nan 0.000 0.448 520 D N 2.679 123.173 120.400 0.156 0.000 2.458 520 D HA 0.128 4.764 4.640 -0.007 0.000 0.243 520 D C 0.758 177.111 176.300 0.089 0.000 1.146 520 D CA 0.574 54.658 54.000 0.140 0.000 0.877 520 D CB 0.467 41.314 40.800 0.077 0.000 1.176 520 D HN 0.598 nan 8.370 nan 0.000 0.461 521 K N 0.031 120.484 120.400 0.088 0.000 3.512 521 K HA -0.256 4.060 4.320 -0.007 0.000 0.309 521 K C 0.326 176.972 176.600 0.078 0.000 1.350 521 K CA 0.464 56.794 56.287 0.073 0.000 0.960 521 K CB -1.119 31.409 32.500 0.048 0.000 1.290 521 K HN 0.572 nan 8.250 nan 0.000 0.454 522 Q N 1.767 121.632 119.800 0.108 0.000 2.274 522 Q HA 0.102 4.438 4.340 -0.007 0.000 0.280 522 Q C -0.503 175.564 176.000 0.112 0.000 1.047 522 Q CA 0.359 56.223 55.803 0.101 0.000 0.907 522 Q CB 0.835 29.645 28.738 0.119 0.000 1.171 522 Q HN 0.165 nan 8.270 nan 0.000 0.381 523 S N 4.025 119.759 115.700 0.058 0.000 2.422 523 S HA 0.509 4.975 4.470 -0.007 0.000 0.308 523 S C -0.703 173.894 174.600 -0.006 0.000 1.097 523 S CA -0.782 57.440 58.200 0.037 0.000 1.099 523 S CB 0.432 63.640 63.200 0.013 0.000 0.976 523 S HN 0.481 nan 8.310 nan 0.000 0.471 524 V N 3.308 123.214 119.914 -0.014 0.000 2.715 524 V HA 0.805 4.921 4.120 -0.007 0.000 0.310 524 V C -2.728 173.270 176.094 -0.161 0.000 1.054 524 V CA -2.807 59.356 62.300 -0.229 0.000 0.928 524 V CB 1.609 33.092 31.823 -0.567 0.000 1.007 524 V HN 0.691 nan 8.190 nan 0.000 0.437 525 P HA 0.227 nan 4.420 nan 0.000 0.273 525 P C -0.271 177.102 177.300 0.122 0.000 1.428 525 P CA -0.034 63.068 63.100 0.003 0.000 0.995 525 P CB 0.928 32.663 31.700 0.058 0.000 1.286 526 V N 4.495 124.523 119.914 0.190 0.000 2.326 526 V HA 0.293 4.409 4.120 -0.007 0.000 0.249 526 V C 1.335 177.653 176.094 0.374 0.000 1.114 526 V CA 0.092 62.584 62.300 0.320 0.000 1.028 526 V CB 0.030 32.023 31.823 0.285 0.000 1.170 526 V HN 0.598 nan 8.190 nan 0.000 0.494 527 G N 5.819 114.824 108.800 0.342 0.000 2.335 527 G HA2 0.723 4.679 3.960 -0.007 0.000 0.314 527 G HA3 0.723 4.679 3.960 -0.007 0.000 0.314 527 G C -0.531 174.539 174.900 0.283 0.000 1.129 527 G CA -0.483 44.779 45.100 0.270 0.000 0.912 527 G HN 0.741 nan 8.290 nan 0.000 0.443 528 I N -0.817 119.926 120.570 0.289 0.000 3.206 528 I HA 0.871 5.037 4.170 -0.007 0.000 0.313 528 I C -0.672 175.543 176.117 0.164 0.000 1.103 528 I CA -1.044 60.386 61.300 0.216 0.000 0.985 528 I CB 2.667 40.794 38.000 0.211 0.000 1.240 528 I HN 0.253 nan 8.210 nan 0.000 0.464 529 T N 2.256 116.865 114.554 0.092 0.000 2.881 529 T HA 0.548 4.893 4.350 -0.007 0.000 0.291 529 T C -0.747 173.993 174.700 0.067 0.000 0.990 529 T CA -0.423 61.733 62.100 0.092 0.000 0.976 529 T CB 1.715 70.636 68.868 0.088 0.000 0.970 529 T HN 0.428 nan 8.240 nan 0.000 0.438 530 V N 2.582 122.547 119.914 0.085 0.000 2.350 530 V HA 0.634 4.750 4.120 -0.007 0.000 0.285 530 V C 0.704 176.857 176.094 0.099 0.000 1.014 530 V CA -0.686 61.668 62.300 0.091 0.000 0.831 530 V CB 0.700 32.545 31.823 0.037 0.000 1.000 530 V HN 1.260 nan 8.190 nan 0.000 0.433 531 A N 4.131 127.060 122.820 0.181 0.000 2.640 531 A HA 0.031 4.347 4.320 -0.007 0.000 0.300 531 A C 1.726 179.359 177.584 0.082 0.000 1.499 531 A CA 1.375 53.488 52.037 0.127 0.000 0.759 531 A CB -1.505 17.424 19.000 -0.118 0.000 1.048 531 A HN 2.632 nan 8.150 nan 0.000 0.450 532 G N -2.037 106.827 108.800 0.108 0.000 2.179 532 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.260 532 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.260 532 G C -0.203 174.750 174.900 0.088 0.000 0.977 532 G CA 0.831 45.988 45.100 0.095 0.000 0.641 532 G HN 1.272 nan 8.290 nan 0.000 0.533 533 E N 0.860 121.113 120.200 0.089 0.000 2.187 533 E HA 0.402 4.748 4.350 -0.007 0.000 0.268 533 E C -1.078 175.586 176.600 0.107 0.000 0.896 533 E CA -0.981 55.474 56.400 0.093 0.000 0.766 533 E CB 1.202 30.957 29.700 0.093 0.000 1.142 533 E HN 0.178 nan 8.360 nan 0.000 0.408 534 D N 1.546 122.009 120.400 0.106 0.000 2.382 534 D HA 0.097 4.733 4.640 -0.007 0.000 0.245 534 D C -1.033 175.369 176.300 0.170 0.000 1.120 534 D CA 0.560 54.633 54.000 0.122 0.000 0.890 534 D CB 0.480 41.333 40.800 0.087 0.000 1.201 534 D HN 0.319 nan 8.370 nan 0.000 0.433 535 Y N 0.356 120.676 120.300 0.033 0.000 2.421 535 Y HA 0.399 4.944 4.550 -0.008 0.000 0.339 535 Y C -0.896 175.020 175.900 0.027 0.000 0.996 535 Y CA -0.494 57.599 58.100 -0.011 0.000 1.046 535 Y CB 2.146 40.569 38.460 -0.061 0.000 1.226 535 Y HN 0.229 nan 8.280 nan 0.000 0.445 536 T N 5.984 120.194 114.554 -0.574 0.000 2.916 536 T HA 0.505 4.851 4.350 -0.007 0.000 0.298 536 T C -1.650 172.753 174.700 -0.495 0.000 1.031 536 T CA -0.471 61.445 62.100 -0.307 0.000 0.993 536 T CB 1.184 70.005 68.868 -0.079 0.000 1.045 536 T HN 0.732 nan 8.240 nan 0.000 0.454 537 Q N 2.826 122.532 119.800 -0.157 0.000 2.389 537 Q HA 0.376 4.712 4.340 -0.007 0.000 0.277 537 Q C -0.869 175.186 176.000 0.092 0.000 1.082 537 Q CA -0.890 54.872 55.803 -0.068 0.000 0.810 537 Q CB 2.239 30.979 28.738 0.003 0.000 1.374 537 Q HN 0.727 nan 8.270 nan 0.000 0.422 538 N N 0.301 119.022 118.700 0.034 0.000 2.497 538 N HA 0.284 5.020 4.740 -0.007 0.000 0.268 538 N C -1.015 174.517 175.510 0.038 0.000 1.171 538 N CA -0.048 53.023 53.050 0.034 0.000 0.948 538 N CB 0.914 39.403 38.487 0.004 0.000 1.069 538 N HN 0.113 nan 8.380 nan 0.000 0.460 539 V N 3.219 123.146 119.914 0.022 0.000 2.638 539 V HA 0.373 4.489 4.120 -0.007 0.000 0.306 539 V C -0.116 175.869 176.094 -0.183 0.000 1.052 539 V CA -0.738 61.496 62.300 -0.110 0.000 0.885 539 V CB 1.656 33.374 31.823 -0.174 0.000 0.999 539 V HN 0.540 nan 8.190 nan 0.000 0.424 540 I N 4.678 125.092 120.570 -0.260 0.000 2.342 540 I HA 0.452 4.618 4.170 -0.007 0.000 0.291 540 I C -0.769 175.113 176.117 -0.391 0.000 1.010 540 I CA 0.055 61.256 61.300 -0.165 0.000 1.308 540 I CB 0.824 38.786 38.000 -0.063 0.000 1.400 540 I HN 0.415 nan 8.210 nan 0.000 0.488 541 F N 4.655 124.570 119.950 -0.058 0.000 2.492 541 F HA 0.495 5.018 4.527 -0.005 0.000 0.327 541 F C 0.268 175.977 175.800 -0.151 0.000 1.079 541 F CA -0.689 57.222 58.000 -0.149 0.000 0.967 541 F CB 1.439 40.285 39.000 -0.258 0.000 1.169 541 F HN 0.388 nan 8.300 nan 0.000 0.472 542 N N 1.493 120.156 118.700 -0.061 0.000 2.425 542 N HA 0.213 4.948 4.740 -0.007 0.000 0.289 542 N C -0.919 174.444 175.510 -0.245 0.000 1.074 542 N CA -0.545 52.453 53.050 -0.086 0.000 0.905 542 N CB 1.049 39.524 38.487 -0.019 0.000 1.586 542 N HN 0.521 nan 8.380 nan 0.000 0.490 543 Y N 1.038 121.343 120.300 0.009 0.000 2.449 543 Y HA 0.284 4.830 4.550 -0.008 0.000 0.254 543 Y C 1.695 177.621 175.900 0.043 0.000 1.140 543 Y CA 0.217 58.347 58.100 0.051 0.000 1.272 543 Y CB 0.457 39.000 38.460 0.137 0.000 1.114 543 Y HN 0.776 nan 8.280 nan 0.000 0.525 544 G N 1.832 110.666 108.800 0.056 0.000 2.295 544 G HA2 -0.370 3.586 3.960 -0.007 0.000 0.287 544 G HA3 -0.370 3.586 3.960 -0.007 0.000 0.287 544 G C -0.192 174.764 174.900 0.093 0.000 1.055 544 G CA 0.285 45.374 45.100 -0.018 0.000 0.922 544 G HN 0.408 nan 8.290 nan 0.000 0.503 545 N N 0.311 119.078 118.700 0.111 0.000 2.549 545 N HA 0.240 4.976 4.740 -0.007 0.000 0.267 545 N C 0.885 176.387 175.510 -0.014 0.000 1.182 545 N CA -0.087 52.997 53.050 0.057 0.000 1.019 545 N CB 0.058 38.462 38.487 -0.138 0.000 1.380 545 N HN 0.559 nan 8.380 nan 0.000 0.505 546 R N 1.044 121.539 120.500 -0.008 0.000 2.539 546 R HA 0.200 4.535 4.340 -0.007 0.000 0.275 546 R C 0.015 176.265 176.300 -0.084 0.000 1.077 546 R CA -0.154 55.919 56.100 -0.045 0.000 1.097 546 R CB 0.570 30.847 30.300 -0.037 0.000 1.018 546 R HN 0.333 nan 8.270 nan 0.000 0.483 547 T N 3.037 117.534 114.554 -0.094 0.000 3.414 547 T HA 0.243 4.589 4.350 -0.007 0.000 0.304 547 T C 0.025 174.661 174.700 -0.107 0.000 1.241 547 T CA -0.429 61.590 62.100 -0.135 0.000 1.076 547 T CB -0.606 68.195 68.868 -0.110 0.000 1.134 547 T HN 0.417 nan 8.240 nan 0.000 0.759 548 V N 1.054 120.898 119.914 -0.118 0.000 3.167 548 V HA 0.594 4.710 4.120 -0.007 0.000 0.310 548 V C -2.445 173.604 176.094 -0.075 0.000 1.207 548 V CA -2.647 59.615 62.300 -0.063 0.000 1.059 548 V CB 1.712 33.519 31.823 -0.027 0.000 1.079 548 V HN 0.054 nan 8.190 nan 0.000 0.446 549 P HA 0.015 nan 4.420 nan 0.000 0.216 549 P C 0.099 177.410 177.300 0.018 0.000 1.150 549 P CA 1.366 64.462 63.100 -0.007 0.000 0.837 549 P CB 0.221 31.954 31.700 0.054 0.000 0.786 550 V N -0.739 119.212 119.914 0.062 0.000 2.817 550 V HA 0.599 4.715 4.120 -0.007 0.000 0.303 550 V C -1.635 174.454 176.094 -0.008 0.000 1.151 550 V CA -0.979 61.349 62.300 0.047 0.000 0.929 550 V CB 1.906 33.837 31.823 0.181 0.000 1.030 550 V HN -0.190 nan 8.190 nan 0.000 0.427 551 I N 5.475 126.012 120.570 -0.054 0.000 2.841 551 I HA 0.839 5.005 4.170 -0.007 0.000 0.298 551 I C -0.808 175.214 176.117 -0.158 0.000 1.304 551 I CA 0.082 61.245 61.300 -0.228 0.000 1.019 551 I CB 2.518 40.401 38.000 -0.195 0.000 1.282 551 I HN 0.886 nan 8.210 nan 0.000 0.432 552 S N 3.657 119.201 115.700 -0.261 0.000 2.607 552 S HA 0.783 5.249 4.470 -0.007 0.000 0.273 552 S C -1.497 172.763 174.600 -0.567 0.000 1.148 552 S CA -0.769 57.174 58.200 -0.428 0.000 0.833 552 S CB 2.344 65.291 63.200 -0.421 0.000 1.130 552 S HN 0.667 nan 8.310 nan 0.000 0.470 553 D N -0.580 119.401 120.400 -0.698 0.000 2.609 553 D HA 0.449 5.085 4.640 -0.007 0.000 0.239 553 D C -1.346 174.940 176.300 -0.023 0.000 1.229 553 D CA -0.604 53.138 54.000 -0.431 0.000 0.808 553 D CB 1.548 41.775 40.800 -0.956 0.000 1.448 553 D HN 0.641 nan 8.370 nan 0.000 0.433 554 I N 3.027 123.673 120.570 0.127 0.000 2.337 554 I HA 0.193 4.359 4.170 -0.007 0.000 0.291 554 I C 1.730 177.940 176.117 0.154 0.000 1.046 554 I CA -0.120 61.277 61.300 0.163 0.000 1.324 554 I CB 0.746 38.807 38.000 0.101 0.000 1.409 554 I HN 0.425 nan 8.210 nan 0.000 0.494 555 N N 5.780 124.546 118.700 0.109 0.000 2.062 555 N HA -0.124 4.612 4.740 -0.007 0.000 0.191 555 N C -0.364 175.356 175.510 0.350 0.000 1.042 555 N CA 1.123 54.289 53.050 0.193 0.000 0.845 555 N CB 0.322 38.897 38.487 0.147 0.000 1.024 555 N HN 0.597 nan 8.380 nan 0.000 0.424 556 Y N -1.557 118.880 120.300 0.228 0.000 2.670 556 Y HA 0.623 5.171 4.550 -0.004 0.000 0.334 556 Y C -1.607 174.334 175.900 0.069 0.000 1.185 556 Y CA -1.444 56.775 58.100 0.197 0.000 1.053 556 Y CB 0.742 39.307 38.460 0.175 0.000 1.298 556 Y HN -0.131 nan 8.280 nan 0.000 0.459 557 L N 2.171 123.527 121.223 0.222 0.000 2.381 557 L HA 0.895 5.231 4.340 -0.007 0.000 0.268 557 L C -0.380 176.473 176.870 -0.029 0.000 0.997 557 L CA -0.044 54.802 54.840 0.009 0.000 0.818 557 L CB 2.315 44.342 42.059 -0.054 0.000 1.310 557 L HN 1.114 nan 8.230 nan 0.000 0.416 558 T N -0.152 114.258 114.554 -0.241 0.000 2.910 558 T HA 0.393 4.738 4.350 -0.007 0.000 0.287 558 T C 0.844 175.383 174.700 -0.269 0.000 1.050 558 T CA -0.116 61.803 62.100 -0.302 0.000 1.011 558 T CB 1.296 69.856 68.868 -0.514 0.000 1.195 558 T HN 0.802 nan 8.240 nan 0.000 0.540 559 K N 0.353 120.645 120.400 -0.180 0.000 2.113 559 K HA -0.168 4.148 4.320 -0.007 0.000 0.208 559 K C 0.871 177.412 176.600 -0.098 0.000 1.047 559 K CA 1.931 58.148 56.287 -0.116 0.000 0.928 559 K CB -0.335 32.127 32.500 -0.064 0.000 0.716 559 K HN 0.552 nan 8.250 nan 0.000 0.446 560 D N -0.017 120.329 120.400 -0.090 0.000 2.338 560 D HA 0.116 4.752 4.640 -0.007 0.000 0.208 560 D C 0.445 176.854 176.300 0.181 0.000 0.997 560 D CA 0.569 54.612 54.000 0.072 0.000 0.880 560 D CB 0.286 41.218 40.800 0.220 0.000 0.980 560 D HN 0.319 nan 8.370 nan 0.000 0.509 561 F N -0.800 119.158 119.950 0.013 0.000 2.741 561 F HA 0.674 5.197 4.527 -0.008 0.000 0.311 561 F C -1.664 174.143 175.800 0.011 0.000 1.149 561 F CA -1.724 56.289 58.000 0.022 0.000 0.930 561 F CB 1.050 40.061 39.000 0.018 0.000 1.312 561 F HN -0.198 nan 8.300 nan 0.000 0.450 562 A N 0.698 123.603 122.820 0.141 0.000 2.306 562 A HA 0.633 4.949 4.320 -0.007 0.000 0.330 562 A C -0.961 176.630 177.584 0.013 0.000 1.146 562 A CA -0.648 51.339 52.037 -0.082 0.000 0.827 562 A CB 1.251 20.070 19.000 -0.302 0.000 1.178 562 A HN 0.894 nan 8.150 nan 0.000 0.490 563 E N 1.168 121.169 120.200 -0.330 0.000 2.134 563 E HA 0.480 4.826 4.350 -0.007 0.000 0.278 563 E C -1.630 174.929 176.600 -0.069 0.000 0.959 563 E CA -0.240 56.019 56.400 -0.235 0.000 0.783 563 E CB 0.670 30.059 29.700 -0.517 0.000 1.095 563 E HN 0.523 nan 8.360 nan 0.000 0.399 564 F N 3.476 123.352 119.950 -0.124 0.000 2.458 564 F HA 0.410 4.932 4.527 -0.007 0.000 0.336 564 F C -0.828 174.970 175.800 -0.003 0.000 1.114 564 F CA -0.634 57.307 58.000 -0.098 0.000 0.987 564 F CB 1.739 40.674 39.000 -0.108 0.000 1.130 564 F HN 0.273 nan 8.300 nan 0.000 0.458 565 T N 3.782 118.139 114.554 -0.328 0.000 2.786 565 T HA 0.349 4.695 4.350 -0.007 0.000 0.283 565 T C -0.643 173.759 174.700 -0.498 0.000 0.992 565 T CA -0.497 61.464 62.100 -0.233 0.000 0.954 565 T CB 1.444 70.291 68.868 -0.035 0.000 0.934 565 T HN 0.516 nan 8.240 nan 0.000 0.440 566 T N 3.903 118.283 114.554 -0.291 0.000 2.809 566 T HA 0.457 4.803 4.350 -0.007 0.000 0.284 566 T C -1.140 173.661 174.700 0.169 0.000 0.992 566 T CA -0.564 61.403 62.100 -0.221 0.000 0.957 566 T CB 0.436 69.159 68.868 -0.243 0.000 0.942 566 T HN 0.330 nan 8.240 nan 0.000 0.439 567 Y N 3.131 123.464 120.300 0.055 0.000 2.328 567 Y HA 0.533 5.078 4.550 -0.008 0.000 0.337 567 Y C 0.063 175.914 175.900 -0.081 0.000 1.008 567 Y CA -1.992 56.159 58.100 0.085 0.000 1.129 567 Y CB 0.774 39.225 38.460 -0.015 0.000 1.185 567 Y HN 0.390 nan 8.280 nan 0.000 0.476 568 I N 3.653 124.282 120.570 0.099 0.000 2.436 568 I HA 0.168 4.334 4.170 -0.007 0.000 0.289 568 I C 0.441 176.468 176.117 -0.149 0.000 1.010 568 I CA -0.850 60.331 61.300 -0.198 0.000 1.098 568 I CB 1.327 39.115 38.000 -0.354 0.000 1.266 568 I HN 0.717 nan 8.210 nan 0.000 0.434 569 N N 4.165 122.723 118.700 -0.237 0.000 2.780 569 N HA -0.198 4.538 4.740 -0.007 0.000 0.248 569 N C 0.955 176.357 175.510 -0.181 0.000 1.102 569 N CA 0.745 53.705 53.050 -0.150 0.000 0.697 569 N CB -0.630 37.818 38.487 -0.064 0.000 1.028 569 N HN 0.711 nan 8.380 nan 0.000 0.554 570 Q N -0.643 118.910 119.800 -0.412 0.000 2.234 570 Q HA -0.176 4.160 4.340 -0.007 0.000 0.206 570 Q C 1.514 177.362 176.000 -0.253 0.000 0.980 570 Q CA 1.825 57.270 55.803 -0.597 0.000 0.869 570 Q CB -0.208 28.047 28.738 -0.805 0.000 0.912 570 Q HN 0.898 nan 8.270 nan 0.000 0.436 571 N N -0.136 118.467 118.700 -0.162 0.000 2.512 571 N HA -0.094 4.642 4.740 -0.007 0.000 0.183 571 N C -0.267 175.223 175.510 -0.032 0.000 1.073 571 N CA 0.074 53.077 53.050 -0.078 0.000 0.911 571 N CB 0.230 38.689 38.487 -0.047 0.000 0.964 571 N HN -0.069 nan 8.380 nan 0.000 0.447 572 R N -1.066 119.416 120.500 -0.029 0.000 3.422 572 R HA -0.153 4.183 4.340 -0.007 0.000 0.267 572 R C -0.515 175.811 176.300 0.043 0.000 1.074 572 R CA 0.734 56.843 56.100 0.014 0.000 0.718 572 R CB -2.844 27.471 30.300 0.024 0.000 1.157 572 R HN 0.563 nan 8.270 nan 0.000 0.440 573 A N 0.379 123.222 122.820 0.038 0.000 2.332 573 A HA 0.509 4.824 4.320 -0.007 0.000 0.258 573 A C 0.137 177.801 177.584 0.133 0.000 1.087 573 A CA -0.424 51.670 52.037 0.095 0.000 0.802 573 A CB 0.262 19.317 19.000 0.092 0.000 1.042 573 A HN 0.275 nan 8.150 nan 0.000 0.489 574 F N 2.260 122.245 119.950 0.060 0.000 2.506 574 F HA 0.289 4.812 4.527 -0.007 0.000 0.371 574 F C -0.194 175.669 175.800 0.105 0.000 1.078 574 F CA 0.365 58.408 58.000 0.072 0.000 1.195 574 F CB 0.213 39.250 39.000 0.061 0.000 1.099 574 F HN 0.507 nan 8.300 nan 0.000 0.548 575 N N 2.913 121.368 118.700 -0.409 0.000 2.249 575 N HA 0.425 5.161 4.740 -0.007 0.000 0.296 575 N C -0.960 174.368 175.510 -0.302 0.000 1.051 575 N CA -0.628 52.327 53.050 -0.159 0.000 0.815 575 N CB 2.124 40.598 38.487 -0.022 0.000 1.487 575 N HN 0.595 nan 8.380 nan 0.000 0.475 576 T N -3.126 111.381 114.554 -0.078 0.000 2.916 576 T HA 0.667 5.013 4.350 -0.007 0.000 0.292 576 T C 0.619 175.336 174.700 0.027 0.000 1.055 576 T CA -0.482 61.586 62.100 -0.053 0.000 1.009 576 T CB 1.603 70.477 68.868 0.009 0.000 1.118 576 T HN 0.676 nan 8.240 nan 0.000 0.497 577 G N 1.431 110.241 108.800 0.016 0.000 2.338 577 G HA2 -0.204 3.752 3.960 -0.007 0.000 0.296 577 G HA3 -0.204 3.752 3.960 -0.007 0.000 0.296 577 G C 0.029 174.962 174.900 0.055 0.000 1.040 577 G CA 0.064 45.178 45.100 0.024 0.000 1.004 577 G HN 1.019 nan 8.290 nan 0.000 0.509 578 S N 0.747 116.495 115.700 0.080 0.000 2.474 578 S HA 0.501 4.966 4.470 -0.007 0.000 0.276 578 S C 0.419 175.115 174.600 0.159 0.000 1.227 578 S CA -0.165 58.159 58.200 0.207 0.000 1.050 578 S CB 1.238 64.583 63.200 0.241 0.000 0.939 578 S HN 0.451 nan 8.310 nan 0.000 0.490 579 K N 2.215 122.747 120.400 0.219 0.000 2.422 579 K HA 0.556 4.872 4.320 -0.007 0.000 0.251 579 K C -1.371 175.368 176.600 0.233 0.000 0.933 579 K CA -0.734 55.639 56.287 0.144 0.000 0.798 579 K CB 2.286 34.832 32.500 0.077 0.000 1.238 579 K HN 0.319 nan 8.250 nan 0.000 0.428 580 V N 2.447 122.439 119.914 0.130 0.000 2.444 580 V HA 0.408 4.524 4.120 -0.007 0.000 0.294 580 V C -0.164 175.975 176.094 0.075 0.000 1.022 580 V CA -0.929 61.450 62.300 0.132 0.000 0.850 580 V CB 1.728 33.578 31.823 0.046 0.000 0.992 580 V HN 0.645 nan 8.190 nan 0.000 0.426 581 R N 4.988 125.550 120.500 0.105 0.000 2.294 581 R HA 0.696 5.032 4.340 -0.007 0.000 0.319 581 R C -1.458 174.918 176.300 0.127 0.000 0.984 581 R CA -0.577 55.573 56.100 0.084 0.000 0.861 581 R CB 0.946 31.297 30.300 0.086 0.000 1.104 581 R HN 0.718 nan 8.270 nan 0.000 0.451 582 L N 4.135 125.428 121.223 0.117 0.000 2.296 582 L HA 0.476 4.812 4.340 -0.007 0.000 0.286 582 L C -0.314 176.751 176.870 0.326 0.000 1.023 582 L CA -0.538 54.457 54.840 0.259 0.000 0.812 582 L CB 1.768 43.974 42.059 0.245 0.000 1.223 582 L HN 0.806 nan 8.230 nan 0.000 0.421 583 S N 1.487 117.344 115.700 0.261 0.000 2.618 583 S HA 0.974 5.440 4.470 -0.007 0.000 0.277 583 S C -0.600 174.033 174.600 0.055 0.000 1.138 583 S CA -0.503 57.805 58.200 0.179 0.000 0.844 583 S CB 2.400 65.678 63.200 0.130 0.000 1.127 583 S HN 0.777 nan 8.310 nan 0.000 0.474 584 G N -0.125 108.702 108.800 0.044 0.000 2.684 584 G HA2 0.619 4.575 3.960 -0.007 0.000 0.290 584 G HA3 0.619 4.575 3.960 -0.007 0.000 0.290 584 G C -2.187 172.736 174.900 0.039 0.000 1.425 584 G CA -0.772 44.340 45.100 0.021 0.000 0.822 584 G HN 0.700 nan 8.290 nan 0.000 0.482 585 Q N -0.624 119.199 119.800 0.037 0.000 2.330 585 Q HA 0.541 4.877 4.340 -0.007 0.000 0.269 585 Q C 0.674 176.438 176.000 -0.394 0.000 1.022 585 Q CA 0.256 56.020 55.803 -0.064 0.000 0.796 585 Q CB 2.063 30.816 28.738 0.025 0.000 1.271 585 Q HN 1.675 nan 8.270 nan 0.000 0.450 586 G N 1.590 109.912 108.800 -0.797 0.000 2.176 586 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.253 586 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.253 586 G C -0.384 173.896 174.900 -1.034 0.000 0.979 586 G CA -0.107 43.995 45.100 -1.664 0.000 0.641 586 G HN 0.452 nan 8.290 nan 0.000 0.530 587 F N -0.239 119.522 119.950 -0.314 0.000 2.599 587 F HA 0.807 5.330 4.527 -0.007 0.000 0.311 587 F C 0.264 175.916 175.800 -0.247 0.000 1.076 587 F CA -0.890 56.951 58.000 -0.264 0.000 0.937 587 F CB 2.210 41.008 39.000 -0.336 0.000 1.282 587 F HN -0.050 nan 8.300 nan 0.000 0.460 588 K N 0.960 121.313 120.400 -0.079 0.000 2.536 588 K HA 0.577 4.893 4.320 -0.007 0.000 0.269 588 K C -1.814 174.631 176.600 -0.260 0.000 0.965 588 K CA -0.827 55.388 56.287 -0.119 0.000 0.860 588 K CB 2.529 35.020 32.500 -0.014 0.000 1.423 588 K HN 0.335 nan 8.250 nan 0.000 0.438 589 F N 0.303 120.286 119.950 0.056 0.000 2.397 589 F HA 0.231 4.753 4.527 -0.007 0.000 0.331 589 F C 1.621 177.439 175.800 0.029 0.000 1.090 589 F CA -0.114 57.910 58.000 0.039 0.000 1.065 589 F CB 1.803 40.821 39.000 0.031 0.000 1.184 589 F HN 0.706 nan 8.300 nan 0.000 0.499 590 T N -3.310 111.374 114.554 0.216 0.000 2.966 590 T HA 0.254 4.600 4.350 -0.007 0.000 0.254 590 T C 0.212 174.969 174.700 0.096 0.000 0.961 590 T CA 0.118 62.291 62.100 0.121 0.000 0.915 590 T CB 0.213 69.125 68.868 0.074 0.000 1.186 590 T HN 0.445 nan 8.240 nan 0.000 0.505 591 S N 0.943 116.707 115.700 0.107 0.000 2.541 591 S HA 0.584 5.050 4.470 -0.007 0.000 0.271 591 S C -2.595 172.024 174.600 0.032 0.000 1.133 591 S CA -1.311 56.920 58.200 0.052 0.000 0.876 591 S CB 1.965 65.185 63.200 0.032 0.000 1.105 591 S HN -0.110 nan 8.310 nan 0.000 0.470 592 P HA -0.023 nan 4.420 nan 0.000 0.222 592 P C 0.417 177.692 177.300 -0.042 0.000 1.147 592 P CA 0.905 63.977 63.100 -0.047 0.000 0.790 592 P CB 0.033 31.704 31.700 -0.049 0.000 0.780 593 D N -0.105 120.281 120.400 -0.024 0.000 2.265 593 D HA -0.153 4.483 4.640 -0.007 0.000 0.208 593 D C 1.392 177.675 176.300 -0.028 0.000 0.977 593 D CA 0.955 54.937 54.000 -0.031 0.000 0.871 593 D CB -0.457 40.327 40.800 -0.026 0.000 0.925 593 D HN 0.376 nan 8.370 nan 0.000 0.485 594 E N -0.448 119.759 120.200 0.010 0.000 2.511 594 E HA 0.101 4.447 4.350 -0.007 0.000 0.196 594 E C 0.222 176.857 176.600 0.059 0.000 1.066 594 E CA 0.205 56.636 56.400 0.053 0.000 0.871 594 E CB 0.466 30.290 29.700 0.208 0.000 0.863 594 E HN 0.292 nan 8.360 nan 0.000 0.520 595 I N 1.067 121.626 120.570 -0.019 0.000 2.499 595 I HA 0.225 4.391 4.170 -0.007 0.000 0.288 595 I C -0.492 175.577 176.117 -0.080 0.000 1.048 595 I CA -0.549 60.719 61.300 -0.053 0.000 1.062 595 I CB 2.085 39.996 38.000 -0.149 0.000 1.238 595 I HN -0.157 nan 8.210 nan 0.000 0.426 596 E N 4.965 125.123 120.200 -0.070 0.000 2.212 596 E HA 0.666 5.012 4.350 -0.007 0.000 0.268 596 E C -1.353 175.157 176.600 -0.150 0.000 0.902 596 E CA -0.813 55.494 56.400 -0.154 0.000 0.779 596 E CB 3.183 32.811 29.700 -0.120 0.000 1.172 596 E HN 0.206 nan 8.360 nan 0.000 0.409 597 V N 3.186 122.904 119.914 -0.326 0.000 2.540 597 V HA 0.411 4.527 4.120 -0.007 0.000 0.302 597 V C -1.342 174.567 176.094 -0.309 0.000 1.035 597 V CA -0.800 61.414 62.300 -0.144 0.000 0.873 597 V CB 0.799 32.578 31.823 -0.074 0.000 0.992 597 V HN 0.584 nan 8.190 nan 0.000 0.428 598 Y N 2.412 122.797 120.300 0.143 0.000 2.406 598 Y HA 0.499 5.045 4.550 -0.006 0.000 0.340 598 Y C 0.056 175.925 175.900 -0.051 0.000 0.975 598 Y CA -0.861 57.278 58.100 0.064 0.000 1.056 598 Y CB 1.936 40.435 38.460 0.065 0.000 1.210 598 Y HN 0.493 nan 8.280 nan 0.000 0.448 599 K N 3.469 123.806 120.400 -0.105 0.000 2.201 599 K HA 0.559 4.875 4.320 -0.007 0.000 0.278 599 K C -0.498 175.858 176.600 -0.406 0.000 1.027 599 K CA -0.646 55.272 56.287 -0.614 0.000 0.909 599 K CB 0.938 33.066 32.500 -0.621 0.000 1.062 599 K HN 0.657 nan 8.250 nan 0.000 0.465 600 V N 3.266 122.865 119.914 -0.525 0.000 2.775 600 V HA 0.108 4.224 4.120 -0.007 0.000 0.299 600 V C 1.137 177.028 176.094 -0.338 0.000 1.062 600 V CA -0.224 61.784 62.300 -0.487 0.000 1.063 600 V CB 0.924 32.275 31.823 -0.787 0.000 0.994 600 V HN 0.925 nan 8.190 nan 0.000 0.483 601 L N 3.047 124.113 121.223 -0.262 0.000 2.162 601 L HA 0.194 4.530 4.340 -0.007 0.000 0.205 601 L C 1.267 178.039 176.870 -0.163 0.000 1.086 601 L CA 1.227 55.958 54.840 -0.181 0.000 0.778 601 L CB -0.184 41.792 42.059 -0.139 0.000 0.928 601 L HN 1.078 nan 8.230 nan 0.000 0.446 602 N N -3.359 115.224 118.700 -0.194 0.000 2.934 602 N HA 0.062 4.798 4.740 -0.007 0.000 0.253 602 N C -0.460 174.948 175.510 -0.171 0.000 1.466 602 N CA -0.664 52.299 53.050 -0.144 0.000 0.858 602 N CB 0.961 39.389 38.487 -0.099 0.000 1.459 602 N HN -0.276 nan 8.380 nan 0.000 0.532 603 N N -0.037 118.624 118.700 -0.064 0.000 2.459 603 N HA -0.126 4.610 4.740 -0.007 0.000 0.181 603 N C 1.718 177.209 175.510 -0.032 0.000 1.046 603 N CA 1.263 54.342 53.050 0.049 0.000 0.904 603 N CB -0.021 38.523 38.487 0.094 0.000 0.964 603 N HN 0.623 nan 8.380 nan 0.000 0.444 604 S N 0.276 115.916 115.700 -0.100 0.000 2.420 604 S HA -0.239 4.227 4.470 -0.007 0.000 0.237 604 S C 1.616 176.104 174.600 -0.187 0.000 1.023 604 S CA 1.072 59.202 58.200 -0.118 0.000 0.991 604 S CB -0.291 62.845 63.200 -0.106 0.000 0.792 604 S HN 0.386 nan 8.310 nan 0.000 0.488 605 Q N -0.504 119.117 119.800 -0.299 0.000 2.435 605 Q HA 0.192 4.528 4.340 -0.007 0.000 0.207 605 Q C -0.432 175.245 176.000 -0.538 0.000 0.956 605 Q CA 0.265 55.816 55.803 -0.419 0.000 0.917 605 Q CB -0.100 28.348 28.738 -0.484 0.000 0.997 605 Q HN 0.598 nan 8.270 nan 0.000 0.497 606 F N 1.888 121.560 119.950 -0.465 0.000 2.652 606 F HA 0.145 4.668 4.527 -0.007 0.000 0.352 606 F C 0.706 176.216 175.800 -0.483 0.000 1.259 606 F CA -0.456 57.090 58.000 -0.758 0.000 1.249 606 F CB -0.156 38.400 39.000 -0.740 0.000 1.628 606 F HN -0.113 nan 8.300 nan 0.000 0.654 607 R N 1.659 122.033 120.500 -0.209 0.000 2.489 607 R HA -0.009 4.327 4.340 -0.007 0.000 0.287 607 R C 0.917 177.085 176.300 -0.220 0.000 1.053 607 R CA -0.163 55.835 56.100 -0.171 0.000 1.036 607 R CB 0.505 30.695 30.300 -0.184 0.000 0.966 607 R HN 0.428 nan 8.270 nan 0.000 0.432 608 D N 1.629 121.880 120.400 -0.248 0.000 2.178 608 D HA -0.162 4.473 4.640 -0.007 0.000 0.201 608 D C 1.589 177.500 176.300 -0.647 0.000 0.980 608 D CA 1.974 55.771 54.000 -0.338 0.000 0.842 608 D CB -0.004 40.739 40.800 -0.095 0.000 0.948 608 D HN 0.668 nan 8.370 nan 0.000 0.472 609 S N -0.270 114.946 115.700 -0.808 0.000 2.555 609 S HA -0.119 4.346 4.470 -0.007 0.000 0.230 609 S C 0.828 175.127 174.600 -0.501 0.000 0.978 609 S CA -0.097 57.259 58.200 -1.406 0.000 0.934 609 S CB -0.804 61.820 63.200 -0.959 0.000 0.766 609 S HN 0.267 nan 8.310 nan 0.000 0.533 610 F N 0.579 120.323 119.950 -0.343 0.000 3.057 610 F HA -0.173 4.349 4.527 -0.008 0.000 0.287 610 F C 0.767 176.496 175.800 -0.118 0.000 0.834 610 F CA 0.702 58.547 58.000 -0.258 0.000 1.147 610 F CB -2.220 36.575 39.000 -0.341 0.000 1.245 610 F HN 0.370 nan 8.300 nan 0.000 0.509 611 S N 0.416 116.112 115.700 -0.008 0.000 2.080 611 S HA 0.467 4.933 4.470 -0.007 0.000 0.162 611 S C -2.073 172.456 174.600 -0.118 0.000 1.618 611 S CA -1.417 56.805 58.200 0.037 0.000 1.200 611 S CB 0.447 63.704 63.200 0.096 0.000 1.135 611 S HN -0.116 nan 8.310 nan 0.000 0.455 612 P HA 0.106 nan 4.420 nan 0.000 0.270 612 P C -0.530 176.395 177.300 -0.626 0.000 1.227 612 P CA -0.155 62.599 63.100 -0.577 0.000 0.788 612 P CB 0.388 31.480 31.700 -1.014 0.000 0.926 613 D N 0.514 120.633 120.400 -0.469 0.000 2.517 613 D HA 0.047 4.683 4.640 -0.007 0.000 0.220 613 D C 0.382 176.475 176.300 -0.344 0.000 1.158 613 D CA -0.052 53.768 54.000 -0.301 0.000 0.992 613 D CB -0.663 40.022 40.800 -0.192 0.000 1.058 613 D HN 0.265 nan 8.370 nan 0.000 0.516 614 Y N 1.812 121.992 120.300 -0.199 0.000 2.352 614 Y HA -0.095 4.451 4.550 -0.008 0.000 0.292 614 Y C 2.472 178.282 175.900 -0.149 0.000 1.136 614 Y CA 0.813 58.717 58.100 -0.326 0.000 1.227 614 Y CB 0.011 38.274 38.460 -0.328 0.000 0.991 614 Y HN 0.508 nan 8.280 nan 0.000 0.545 615 A N 0.161 123.017 122.820 0.060 0.000 2.076 615 A HA -0.183 4.133 4.320 -0.007 0.000 0.220 615 A C 1.670 179.265 177.584 0.017 0.000 1.160 615 A CA 1.676 53.743 52.037 0.050 0.000 0.653 615 A CB -0.397 18.621 19.000 0.030 0.000 0.801 615 A HN 0.443 nan 8.150 nan 0.000 0.455 616 N N -0.845 117.836 118.700 -0.033 0.000 2.214 616 N HA 0.278 5.013 4.740 -0.007 0.000 0.214 616 N C -0.813 174.660 175.510 -0.063 0.000 1.132 616 N CA 0.128 53.147 53.050 -0.051 0.000 0.856 616 N CB 0.569 39.009 38.487 -0.079 0.000 1.020 616 N HN 0.345 nan 8.380 nan 0.000 0.509 617 L N 0.529 121.732 121.223 -0.034 0.000 2.346 617 L HA 0.364 4.700 4.340 -0.007 0.000 0.276 617 L C 0.015 177.021 176.870 0.227 0.000 1.006 617 L CA -0.395 54.464 54.840 0.031 0.000 0.817 617 L CB 2.210 44.206 42.059 -0.105 0.000 1.272 617 L HN -0.210 nan 8.230 nan 0.000 0.421 618 T N 2.316 116.985 114.554 0.191 0.000 2.767 618 T HA 0.241 4.587 4.350 -0.007 0.000 0.288 618 T C -0.150 174.623 174.700 0.122 0.000 0.963 618 T CA -0.497 61.692 62.100 0.149 0.000 1.019 618 T CB 0.915 69.812 68.868 0.048 0.000 0.923 618 T HN 0.462 nan 8.240 nan 0.000 0.468 619 Q N 1.709 121.487 119.800 -0.038 0.000 2.349 619 Q HA 0.118 4.454 4.340 -0.007 0.000 0.287 619 Q C 0.000 175.880 176.000 -0.200 0.000 1.044 619 Q CA -0.223 55.332 55.803 -0.412 0.000 0.918 619 Q CB 0.561 29.067 28.738 -0.388 0.000 1.242 619 Q HN 0.423 nan 8.270 nan 0.000 0.405 620 V N 3.834 123.626 119.914 -0.203 0.000 2.509 620 V HA -0.142 3.974 4.120 -0.007 0.000 0.297 620 V C 1.577 177.605 176.094 -0.111 0.000 1.014 620 V CA 0.759 63.005 62.300 -0.090 0.000 1.127 620 V CB 0.401 32.206 31.823 -0.030 0.000 0.925 620 V HN 0.774 nan 8.190 nan 0.000 0.480 621 R N 4.241 124.699 120.500 -0.070 0.000 2.066 621 R HA -0.057 4.279 4.340 -0.007 0.000 0.232 621 R C 1.082 177.343 176.300 -0.064 0.000 1.131 621 R CA 1.428 57.490 56.100 -0.064 0.000 0.955 621 R CB 0.103 30.379 30.300 -0.040 0.000 0.851 621 R HN 0.730 nan 8.270 nan 0.000 0.432 622 N N 0.751 119.419 118.700 -0.053 0.000 2.886 622 N HA 0.211 4.947 4.740 -0.007 0.000 0.285 622 N C -2.654 172.823 175.510 -0.055 0.000 1.706 622 N CA -1.810 51.210 53.050 -0.049 0.000 0.904 622 N CB 0.972 39.438 38.487 -0.035 0.000 1.224 622 N HN 0.106 nan 8.380 nan 0.000 0.488 623 P HA 0.170 nan 4.420 nan 0.000 0.274 623 P C -0.727 176.531 177.300 -0.071 0.000 1.231 623 P CA -0.084 62.970 63.100 -0.077 0.000 0.790 623 P CB 1.049 32.690 31.700 -0.098 0.000 0.951 624 K N 2.975 123.332 120.400 -0.070 0.000 2.250 624 K HA 0.438 4.754 4.320 -0.007 0.000 0.280 624 K C -0.148 176.410 176.600 -0.070 0.000 1.098 624 K CA -0.225 56.026 56.287 -0.061 0.000 0.916 624 K CB 0.152 32.621 32.500 -0.052 0.000 1.209 624 K HN 0.451 nan 8.250 nan 0.000 0.461 625 I N 4.249 124.777 120.570 -0.071 0.000 2.466 625 I HA 0.358 4.524 4.170 -0.007 0.000 0.289 625 I C -0.476 175.599 176.117 -0.069 0.000 1.026 625 I CA -0.936 60.312 61.300 -0.086 0.000 1.078 625 I CB 1.625 39.560 38.000 -0.109 0.000 1.249 625 I HN 0.300 nan 8.210 nan 0.000 0.429 626 I N 6.452 126.981 120.570 -0.068 0.000 2.433 626 I HA 0.389 4.554 4.170 -0.007 0.000 0.292 626 I C -0.253 175.835 176.117 -0.049 0.000 1.001 626 I CA -0.677 60.596 61.300 -0.045 0.000 1.119 626 I CB 2.008 39.992 38.000 -0.028 0.000 1.289 626 I HN 0.304 nan 8.210 nan 0.000 0.438 627 I N 5.678 126.234 120.570 -0.024 0.000 2.312 627 I HA 0.220 4.386 4.170 -0.007 0.000 0.291 627 I C 0.499 176.632 176.117 0.026 0.000 1.031 627 I CA -0.375 60.928 61.300 0.006 0.000 1.293 627 I CB -0.209 37.816 38.000 0.040 0.000 1.403 627 I HN 0.529 nan 8.210 nan 0.000 0.484 628 N N 3.190 121.913 118.700 0.038 0.000 2.445 628 N HA 0.164 4.900 4.740 -0.007 0.000 0.264 628 N C 1.114 176.655 175.510 0.052 0.000 1.227 628 N CA -0.362 52.713 53.050 0.041 0.000 0.963 628 N CB 0.730 39.243 38.487 0.044 0.000 1.188 628 N HN 0.419 nan 8.380 nan 0.000 0.491 629 S N 0.148 115.873 115.700 0.042 0.000 2.419 629 S HA -0.151 4.315 4.470 -0.007 0.000 0.233 629 S C 0.965 175.593 174.600 0.047 0.000 1.016 629 S CA 1.126 59.350 58.200 0.040 0.000 0.974 629 S CB -0.323 62.896 63.200 0.030 0.000 0.786 629 S HN 0.761 nan 8.310 nan 0.000 0.492 630 D N 0.343 120.775 120.400 0.054 0.000 2.349 630 D HA 0.187 4.823 4.640 -0.007 0.000 0.224 630 D C 1.250 177.595 176.300 0.074 0.000 1.029 630 D CA 0.713 54.747 54.000 0.057 0.000 0.879 630 D CB -0.644 40.189 40.800 0.054 0.000 0.906 630 D HN 0.374 nan 8.370 nan 0.000 0.528 631 G N 0.079 108.935 108.800 0.094 0.000 2.176 631 G HA2 -0.289 3.666 3.960 -0.007 0.000 0.253 631 G HA3 -0.289 3.666 3.960 -0.007 0.000 0.253 631 G C 0.454 175.490 174.900 0.226 0.000 0.979 631 G CA 0.514 45.692 45.100 0.131 0.000 0.641 631 G HN 0.820 nan 8.290 nan 0.000 0.530 632 S N -0.383 115.437 115.700 0.200 0.000 2.661 632 S HA 0.877 5.343 4.470 -0.007 0.000 0.265 632 S C 0.231 174.933 174.600 0.170 0.000 1.225 632 S CA 0.534 58.889 58.200 0.259 0.000 0.986 632 S CB 2.208 65.502 63.200 0.157 0.000 1.008 632 S HN 1.990 nan 8.310 nan 0.000 0.565 633 A N 0.393 123.221 122.820 0.013 0.000 2.449 633 A HA 0.721 5.037 4.320 -0.007 0.000 0.302 633 A C -0.497 177.009 177.584 -0.129 0.000 1.048 633 A CA -0.802 51.119 52.037 -0.194 0.000 0.708 633 A CB 1.543 20.137 19.000 -0.676 0.000 1.274 633 A HN 0.789 nan 8.150 nan 0.000 0.410 634 T N 1.443 115.939 114.554 -0.096 0.000 2.812 634 T HA 0.537 4.883 4.350 -0.007 0.000 0.282 634 T C -0.753 173.902 174.700 -0.075 0.000 0.990 634 T CA -0.340 61.727 62.100 -0.055 0.000 0.960 634 T CB 1.297 70.156 68.868 -0.016 0.000 0.948 634 T HN 0.503 nan 8.240 nan 0.000 0.438 635 V N 3.300 123.173 119.914 -0.068 0.000 2.347 635 V HA 0.345 4.461 4.120 -0.007 0.000 0.280 635 V C -0.222 175.836 176.094 -0.060 0.000 1.021 635 V CA -0.809 61.442 62.300 -0.081 0.000 0.847 635 V CB 1.527 33.291 31.823 -0.098 0.000 0.990 635 V HN 0.823 nan 8.190 nan 0.000 0.444 636 D N 4.484 124.845 120.400 -0.065 0.000 2.428 636 D HA 0.305 4.940 4.640 -0.007 0.000 0.221 636 D C 0.761 177.001 176.300 -0.100 0.000 1.123 636 D CA -0.135 53.832 54.000 -0.056 0.000 0.869 636 D CB 1.266 42.042 40.800 -0.040 0.000 1.032 636 D HN 0.433 nan 8.370 nan 0.000 0.506 637 L N 2.933 124.075 121.223 -0.135 0.000 2.418 637 L HA 0.233 4.568 4.340 -0.007 0.000 0.218 637 L C 1.688 178.447 176.870 -0.186 0.000 1.125 637 L CA 0.439 55.121 54.840 -0.264 0.000 0.835 637 L CB -0.660 41.131 42.059 -0.446 0.000 0.953 637 L HN 0.666 nan 8.230 nan 0.000 0.454 638 G N 0.440 109.185 108.800 -0.091 0.000 2.542 638 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.235 638 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.235 638 G C -0.693 174.178 174.900 -0.048 0.000 1.286 638 G CA -0.262 44.806 45.100 -0.054 0.000 0.904 638 G HN 0.203 nan 8.290 nan 0.000 0.577 639 D N 1.809 122.186 120.400 -0.039 0.000 2.517 639 D HA 0.339 4.975 4.640 -0.007 0.000 0.220 639 D C 1.860 178.112 176.300 -0.080 0.000 1.158 639 D CA 0.290 54.255 54.000 -0.059 0.000 0.992 639 D CB -0.036 40.750 40.800 -0.023 0.000 1.058 639 D HN 0.685 nan 8.370 nan 0.000 0.516 640 I N -1.423 119.092 120.570 -0.093 0.000 3.111 640 I HA 0.111 4.277 4.170 -0.007 0.000 0.272 640 I C 1.305 177.372 176.117 -0.083 0.000 1.268 640 I CA 0.116 61.409 61.300 -0.012 0.000 1.467 640 I CB -0.220 37.822 38.000 0.069 0.000 1.087 640 I HN 0.272 nan 8.210 nan 0.000 0.467 641 G N 2.634 111.220 108.800 -0.357 0.000 2.611 641 G HA2 -0.441 3.515 3.960 -0.007 0.000 0.301 641 G HA3 -0.441 3.515 3.960 -0.007 0.000 0.301 641 G C 0.740 175.498 174.900 -0.238 0.000 1.233 641 G CA 1.281 46.052 45.100 -0.548 0.000 0.993 641 G HN 0.665 nan 8.290 nan 0.000 0.553 642 T N -0.309 114.253 114.554 0.013 0.000 3.163 642 T HA 0.583 4.929 4.350 -0.007 0.000 0.252 642 T C 1.161 175.887 174.700 0.043 0.000 1.056 642 T CA 0.464 62.602 62.100 0.063 0.000 0.947 642 T CB -0.195 68.746 68.868 0.121 0.000 1.016 642 T HN 0.576 nan 8.240 nan 0.000 0.554 643 L N 1.563 122.812 121.223 0.043 0.000 2.452 643 L HA 0.570 4.906 4.340 -0.007 0.000 0.267 643 L C 1.076 177.984 176.870 0.063 0.000 1.188 643 L CA -0.630 54.222 54.840 0.020 0.000 0.821 643 L CB 0.336 42.405 42.059 0.016 0.000 1.102 643 L HN 0.315 nan 8.230 nan 0.000 0.470 644 G N 0.912 109.698 108.800 -0.024 0.000 2.400 644 G HA2 0.569 4.525 3.960 -0.007 0.000 0.333 644 G HA3 0.569 4.525 3.960 -0.007 0.000 0.333 644 G C -1.668 173.170 174.900 -0.104 0.000 1.143 644 G CA -0.196 44.995 45.100 0.152 0.000 0.914 644 G HN 0.356 nan 8.290 nan 0.000 0.480 645 Y N -0.242 120.138 120.300 0.133 0.000 2.545 645 Y HA 0.576 5.122 4.550 -0.007 0.000 0.348 645 Y C 0.095 176.082 175.900 0.145 0.000 1.002 645 Y CA -0.699 57.428 58.100 0.044 0.000 1.039 645 Y CB 2.630 41.086 38.460 -0.007 0.000 1.271 645 Y HN 0.339 nan 8.280 nan 0.000 0.467 646 I N 4.059 124.799 120.570 0.284 0.000 2.465 646 I HA 0.448 4.614 4.170 -0.007 0.000 0.291 646 I C -1.003 175.351 176.117 0.394 0.000 1.014 646 I CA -0.586 60.933 61.300 0.365 0.000 1.093 646 I CB 1.670 39.819 38.000 0.249 0.000 1.267 646 I HN 0.390 nan 8.210 nan 0.000 0.431 647 I N 6.124 126.872 120.570 0.296 0.000 2.378 647 I HA 0.421 4.587 4.170 -0.007 0.000 0.291 647 I C -0.030 176.189 176.117 0.171 0.000 0.992 647 I CA -0.574 60.842 61.300 0.194 0.000 1.154 647 I CB 1.550 39.588 38.000 0.064 0.000 1.315 647 I HN 0.488 nan 8.210 nan 0.000 0.448 648 R N 5.550 126.150 120.500 0.168 0.000 2.275 648 R HA 0.500 4.836 4.340 -0.007 0.000 0.326 648 R C -0.872 175.461 176.300 0.056 0.000 0.973 648 R CA -0.205 55.942 56.100 0.078 0.000 0.854 648 R CB 1.189 31.396 30.300 -0.154 0.000 1.156 648 R HN 0.811 nan 8.270 nan 0.000 0.487 649 S N 3.019 118.790 115.700 0.117 0.000 2.566 649 S HA 0.487 4.953 4.470 -0.007 0.000 0.298 649 S C -0.576 174.163 174.600 0.233 0.000 1.083 649 S CA -1.013 57.321 58.200 0.222 0.000 0.978 649 S CB 2.219 65.643 63.200 0.374 0.000 1.073 649 S HN 0.601 nan 8.310 nan 0.000 0.491 650 K N 2.027 122.573 120.400 0.243 0.000 2.762 650 K HA 0.352 4.668 4.320 -0.007 0.000 0.180 650 K C -2.794 173.824 176.600 0.030 0.000 1.067 650 K CA -1.877 54.465 56.287 0.092 0.000 0.973 650 K CB 1.180 33.583 32.500 -0.162 0.000 1.290 650 K HN 0.521 nan 8.250 nan 0.000 0.604 651 P HA -0.018 nan 4.420 nan 0.000 0.268 651 P C -0.850 176.383 177.300 -0.111 0.000 1.205 651 P CA -0.114 62.595 63.100 -0.652 0.000 0.771 651 P CB 0.570 31.729 31.700 -0.902 0.000 0.858 652 N N 0.268 118.917 118.700 -0.084 0.000 2.529 652 N HA 0.219 4.955 4.740 -0.007 0.000 0.278 652 N C 0.225 175.792 175.510 0.095 0.000 1.146 652 N CA -0.246 52.850 53.050 0.076 0.000 0.980 652 N CB 0.193 38.698 38.487 0.030 0.000 1.124 652 N HN 0.407 nan 8.380 nan 0.000 0.458 653 T N -0.360 114.221 114.554 0.045 0.000 2.930 653 T HA 0.209 4.555 4.350 -0.007 0.000 0.306 653 T C 0.248 174.907 174.700 -0.069 0.000 1.045 653 T CA -0.587 61.416 62.100 -0.161 0.000 1.134 653 T CB 0.219 68.982 68.868 -0.174 0.000 0.961 653 T HN 0.211 nan 8.240 nan 0.000 0.545 654 L N 4.287 125.449 121.223 -0.101 0.000 2.305 654 L HA 0.356 4.692 4.340 -0.007 0.000 0.281 654 L C -1.940 174.967 176.870 0.060 0.000 1.085 654 L CA -2.465 52.362 54.840 -0.022 0.000 0.813 654 L CB 0.751 42.780 42.059 -0.050 0.000 1.157 654 L HN 0.476 nan 8.230 nan 0.000 0.436 655 P HA 0.025 nan 4.420 nan 0.000 0.267 655 P C -0.320 177.016 177.300 0.059 0.000 1.200 655 P CA 0.228 63.359 63.100 0.052 0.000 0.772 655 P CB 0.452 32.171 31.700 0.032 0.000 0.855 656 D N -1.514 118.914 120.400 0.045 0.000 2.792 656 D HA -0.221 4.415 4.640 -0.007 0.000 0.192 656 D C 0.078 176.368 176.300 -0.017 0.000 1.007 656 D CA 0.841 54.846 54.000 0.007 0.000 1.020 656 D CB -1.824 38.975 40.800 -0.001 0.000 1.089 656 D HN 0.394 nan 8.370 nan 0.000 0.438 657 F N 1.608 121.480 119.950 -0.129 0.000 2.529 657 F HA 0.297 4.820 4.527 -0.007 0.000 0.365 657 F C 0.461 176.061 175.800 -0.334 0.000 1.102 657 F CA 0.645 58.494 58.000 -0.252 0.000 1.271 657 F CB 0.865 39.653 39.000 -0.354 0.000 1.120 657 F HN -0.170 nan 8.300 nan 0.000 0.579 658 S N 4.392 119.392 115.700 -1.167 0.000 2.750 658 S HA 0.727 5.193 4.470 -0.007 0.000 0.276 658 S C -0.420 173.525 174.600 -1.092 0.000 1.165 658 S CA 0.245 57.919 58.200 -0.877 0.000 1.047 658 S CB 0.402 63.336 63.200 -0.443 0.000 1.056 658 S HN 1.410 nan 8.310 nan 0.000 0.481 659 G N 3.377 111.611 108.800 -0.942 0.000 2.368 659 G HA2 0.185 4.140 3.960 -0.007 0.000 0.269 659 G HA3 0.185 4.140 3.960 -0.007 0.000 0.269 659 G C -1.803 172.996 174.900 -0.169 0.000 1.291 659 G CA -0.780 43.991 45.100 -0.549 0.000 0.903 659 G HN 0.592 nan 8.290 nan 0.000 0.483 660 I N 2.721 123.296 120.570 0.008 0.000 2.281 660 I HA 0.394 4.559 4.170 -0.007 0.000 0.293 660 I C 1.393 177.674 176.117 0.273 0.000 1.085 660 I CA 0.009 61.391 61.300 0.136 0.000 1.257 660 I CB -0.103 37.948 38.000 0.085 0.000 1.430 660 I HN 0.679 nan 8.210 nan 0.000 0.489 661 G N 5.728 114.719 108.800 0.318 0.000 2.569 661 G HA2 0.470 4.426 3.960 -0.007 0.000 0.249 661 G HA3 0.470 4.426 3.960 -0.007 0.000 0.249 661 G C -0.413 174.628 174.900 0.235 0.000 1.216 661 G CA -0.168 45.059 45.100 0.211 0.000 0.845 661 G HN 0.378 nan 8.290 nan 0.000 0.568 662 V N 1.096 121.121 119.914 0.185 0.000 2.841 662 V HA 0.515 4.630 4.120 -0.007 0.000 0.310 662 V C -0.320 175.739 176.094 -0.057 0.000 1.090 662 V CA -0.625 61.716 62.300 0.069 0.000 0.930 662 V CB 1.908 33.755 31.823 0.040 0.000 1.014 662 V HN 0.628 nan 8.190 nan 0.000 0.425 663 L N 3.666 124.718 121.223 -0.285 0.000 2.385 663 L HA 0.688 5.024 4.340 -0.007 0.000 0.273 663 L C -0.535 176.094 176.870 -0.402 0.000 0.990 663 L CA -0.432 54.006 54.840 -0.670 0.000 0.821 663 L CB 2.105 43.231 42.059 -1.554 0.000 1.279 663 L HN 0.636 nan 8.230 nan 0.000 0.412 664 K N 1.554 121.867 120.400 -0.145 0.000 2.422 664 K HA 0.650 4.966 4.320 -0.007 0.000 0.251 664 K C -1.299 175.505 176.600 0.339 0.000 0.933 664 K CA -0.436 55.939 56.287 0.146 0.000 0.798 664 K CB 2.103 34.652 32.500 0.082 0.000 1.238 664 K HN 0.514 nan 8.250 nan 0.000 0.428 665 S N 2.417 118.335 115.700 0.362 0.000 2.498 665 S HA 0.304 4.770 4.470 -0.007 0.000 0.317 665 S C -1.293 173.445 174.600 0.230 0.000 1.090 665 S CA -0.798 57.574 58.200 0.288 0.000 1.089 665 S CB 1.352 64.671 63.200 0.199 0.000 0.997 665 S HN 0.548 nan 8.310 nan 0.000 0.470 666 E N 1.988 122.313 120.200 0.208 0.000 2.158 666 E HA 0.289 4.635 4.350 -0.007 0.000 0.271 666 E C -1.632 175.131 176.600 0.271 0.000 0.911 666 E CA -0.652 55.872 56.400 0.206 0.000 0.767 666 E CB 1.471 31.262 29.700 0.151 0.000 1.120 666 E HN 0.563 nan 8.360 nan 0.000 0.405 667 Y N 2.482 122.872 120.300 0.149 0.000 2.345 667 Y HA 0.314 4.860 4.550 -0.006 0.000 0.331 667 Y C -0.992 175.086 175.900 0.296 0.000 0.959 667 Y CA -1.002 57.207 58.100 0.182 0.000 1.204 667 Y CB 1.066 39.614 38.460 0.146 0.000 1.135 667 Y HN 0.309 nan 8.280 nan 0.000 0.477 668 T N 8.445 123.054 114.554 0.091 0.000 2.794 668 T HA 0.656 5.002 4.350 -0.007 0.000 0.280 668 T C -1.191 173.434 174.700 -0.125 0.000 0.987 668 T CA -0.210 61.843 62.100 -0.079 0.000 0.993 668 T CB 0.274 69.126 68.868 -0.027 0.000 0.939 668 T HN 0.479 nan 8.240 nan 0.000 0.449 669 F N -0.881 118.821 119.950 -0.415 0.000 2.713 669 F HA 0.733 5.256 4.527 -0.006 0.000 0.311 669 F C -0.868 174.821 175.800 -0.185 0.000 1.141 669 F CA -1.175 56.620 58.000 -0.342 0.000 0.939 669 F CB 0.782 39.434 39.000 -0.581 0.000 1.325 669 F HN 0.295 nan 8.300 nan 0.000 0.453 670 T N 1.923 116.480 114.554 0.005 0.000 2.823 670 T HA 0.405 4.751 4.350 -0.007 0.000 0.279 670 T C -0.321 174.466 174.700 0.145 0.000 0.998 670 T CA -0.841 61.248 62.100 -0.019 0.000 0.994 670 T CB 1.056 69.928 68.868 0.008 0.000 0.960 670 T HN 0.860 nan 8.240 nan 0.000 0.448 671 N N 1.776 120.550 118.700 0.122 0.000 2.566 671 N HA 0.187 4.923 4.740 -0.007 0.000 0.299 671 N C 1.003 176.661 175.510 0.245 0.000 1.277 671 N CA -0.893 52.295 53.050 0.231 0.000 0.965 671 N CB 0.619 39.223 38.487 0.195 0.000 1.142 671 N HN 0.463 nan 8.380 nan 0.000 0.596 672 N N -0.430 118.425 118.700 0.259 0.000 2.459 672 N HA -0.179 4.557 4.740 -0.007 0.000 0.181 672 N C 0.091 175.649 175.510 0.080 0.000 1.046 672 N CA 1.020 54.180 53.050 0.184 0.000 0.904 672 N CB -0.313 38.229 38.487 0.091 0.000 0.964 672 N HN 0.660 nan 8.380 nan 0.000 0.444 673 K N -0.755 119.688 120.400 0.073 0.000 2.681 673 K HA 0.237 4.552 4.320 -0.007 0.000 0.211 673 K C -0.243 176.376 176.600 0.032 0.000 1.075 673 K CA -0.547 55.763 56.287 0.038 0.000 1.141 673 K CB -0.135 32.380 32.500 0.024 0.000 0.896 673 K HN -0.174 nan 8.250 nan 0.000 0.470 674 N N 1.912 120.642 118.700 0.049 0.000 2.741 674 N HA -0.186 4.550 4.740 -0.007 0.000 0.250 674 N C -1.330 174.180 175.510 -0.001 0.000 1.115 674 N CA 0.902 53.972 53.050 0.032 0.000 0.724 674 N CB -1.018 37.483 38.487 0.024 0.000 1.090 674 N HN 0.597 nan 8.380 nan 0.000 0.558 675 Q N 0.289 120.080 119.800 -0.014 0.000 2.278 675 Q HA 0.352 4.688 4.340 -0.007 0.000 0.257 675 Q C 0.055 175.979 176.000 -0.126 0.000 0.928 675 Q CA -0.510 55.258 55.803 -0.059 0.000 0.932 675 Q CB 1.657 30.364 28.738 -0.053 0.000 1.221 675 Q HN 0.230 nan 8.270 nan 0.000 0.434 676 R N 1.802 122.212 120.500 -0.150 0.000 2.407 676 R HA 0.396 4.732 4.340 -0.007 0.000 0.303 676 R C -1.246 174.876 176.300 -0.295 0.000 0.981 676 R CA -0.169 55.790 56.100 -0.235 0.000 0.905 676 R CB 0.897 31.107 30.300 -0.151 0.000 1.099 676 R HN 0.598 nan 8.270 nan 0.000 0.459 677 D N 0.647 120.754 120.400 -0.489 0.000 2.615 677 D HA 0.358 4.994 4.640 -0.007 0.000 0.267 677 D C -1.607 174.419 176.300 -0.456 0.000 1.236 677 D CA -0.206 53.546 54.000 -0.413 0.000 0.839 677 D CB 2.492 43.053 40.800 -0.398 0.000 1.380 677 D HN 0.442 nan 8.370 nan 0.000 0.433 678 T N 1.499 115.917 114.554 -0.227 0.000 2.812 678 T HA 0.570 4.916 4.350 -0.007 0.000 0.282 678 T C -0.215 174.494 174.700 0.016 0.000 0.990 678 T CA -0.669 61.375 62.100 -0.093 0.000 0.960 678 T CB 1.157 70.009 68.868 -0.026 0.000 0.948 678 T HN 0.150 nan 8.240 nan 0.000 0.438 679 R N 1.353 121.941 120.500 0.148 0.000 2.668 679 R HA 0.867 5.203 4.340 -0.007 0.000 0.279 679 R C -0.658 175.773 176.300 0.218 0.000 0.976 679 R CA -0.824 55.398 56.100 0.204 0.000 0.978 679 R CB 1.768 32.250 30.300 0.304 0.000 1.133 679 R HN 0.702 nan 8.270 nan 0.000 0.484 680 A N 1.133 124.068 122.820 0.193 0.000 2.556 680 A HA 0.570 4.886 4.320 -0.007 0.000 0.294 680 A C -1.781 175.947 177.584 0.240 0.000 1.091 680 A CA -0.565 51.592 52.037 0.199 0.000 0.704 680 A CB 1.752 20.838 19.000 0.144 0.000 1.300 680 A HN 0.832 nan 8.150 nan 0.000 0.406 681 H N -0.456 118.687 119.070 0.120 0.000 2.954 681 H HA 0.725 5.277 4.556 -0.007 0.000 0.361 681 H C -0.697 174.705 175.328 0.123 0.000 1.122 681 H CA 0.469 56.577 56.048 0.100 0.000 1.217 681 H CB 1.802 31.609 29.762 0.075 0.000 1.776 681 H HN 1.123 nan 8.280 nan 0.000 0.533 682 A N 2.866 125.500 122.820 -0.311 0.000 2.414 682 A HA 0.708 5.024 4.320 -0.007 0.000 0.306 682 A C -1.110 176.346 177.584 -0.214 0.000 1.054 682 A CA -0.655 51.298 52.037 -0.139 0.000 0.724 682 A CB 1.576 20.536 19.000 -0.066 0.000 1.267 682 A HN 0.591 nan 8.150 nan 0.000 0.418 683 S N 0.724 116.389 115.700 -0.058 0.000 2.500 683 S HA 0.668 5.134 4.470 -0.007 0.000 0.301 683 S C -0.157 174.444 174.600 0.003 0.000 1.092 683 S CA -0.470 57.722 58.200 -0.013 0.000 1.030 683 S CB 1.668 64.908 63.200 0.066 0.000 1.031 683 S HN 0.697 nan 8.310 nan 0.000 0.483 684 S N 2.081 117.810 115.700 0.048 0.000 2.608 684 S HA 0.718 5.184 4.470 -0.007 0.000 0.291 684 S C -0.546 174.138 174.600 0.140 0.000 1.146 684 S CA -0.646 57.608 58.200 0.091 0.000 1.043 684 S CB 0.859 64.110 63.200 0.085 0.000 1.037 684 S HN 0.693 nan 8.310 nan 0.000 0.520 685 I N 2.382 123.074 120.570 0.202 0.000 2.627 685 I HA 0.258 4.424 4.170 -0.007 0.000 0.288 685 I C -1.272 175.043 176.117 0.329 0.000 1.202 685 I CA -0.519 60.933 61.300 0.254 0.000 1.050 685 I CB 1.819 39.983 38.000 0.272 0.000 1.264 685 I HN 0.553 nan 8.210 nan 0.000 0.429 686 Q N 7.836 127.782 119.800 0.242 0.000 2.288 686 Q HA 0.541 4.877 4.340 -0.007 0.000 0.258 686 Q C -1.668 174.529 176.000 0.329 0.000 0.957 686 Q CA 0.258 56.186 55.803 0.208 0.000 0.919 686 Q CB 0.783 29.585 28.738 0.106 0.000 1.185 686 Q HN 0.488 nan 8.270 nan 0.000 0.408 687 F N 0.760 120.783 119.950 0.122 0.000 2.693 687 F HA 0.724 5.248 4.527 -0.006 0.000 0.309 687 F C -1.879 173.962 175.800 0.067 0.000 1.129 687 F CA -1.320 56.731 58.000 0.084 0.000 0.948 687 F CB 1.043 40.089 39.000 0.075 0.000 1.315 687 F HN 0.136 nan 8.300 nan 0.000 0.447 688 V N 3.662 123.653 119.914 0.128 0.000 2.350 688 V HA 0.415 4.531 4.120 -0.007 0.000 0.285 688 V C 1.061 177.268 176.094 0.189 0.000 1.014 688 V CA -0.607 61.694 62.300 0.002 0.000 0.831 688 V CB 1.104 32.911 31.823 -0.027 0.000 1.000 688 V HN 0.993 nan 8.190 nan 0.000 0.433 689 R N 3.691 124.328 120.500 0.227 0.000 2.105 689 R HA -0.152 4.184 4.340 -0.007 0.000 0.239 689 R C 2.013 178.381 176.300 0.114 0.000 1.135 689 R CA 1.738 58.004 56.100 0.277 0.000 0.967 689 R CB -0.038 30.420 30.300 0.264 0.000 0.861 689 R HN 0.833 nan 8.270 nan 0.000 0.442 690 A N 0.462 123.317 122.820 0.058 0.000 2.178 690 A HA -0.127 4.189 4.320 -0.007 0.000 0.218 690 A C 0.992 178.581 177.584 0.007 0.000 1.157 690 A CA 1.272 53.319 52.037 0.017 0.000 0.689 690 A CB -0.033 18.967 19.000 -0.001 0.000 0.787 690 A HN 0.475 nan 8.150 nan 0.000 0.465 691 E N -1.591 118.627 120.200 0.030 0.000 2.714 691 E HA 0.152 4.498 4.350 -0.007 0.000 0.219 691 E C 0.855 177.481 176.600 0.043 0.000 0.979 691 E CA -0.342 56.073 56.400 0.025 0.000 1.092 691 E CB 0.332 30.049 29.700 0.029 0.000 1.049 691 E HN 0.340 nan 8.360 nan 0.000 0.487 692 L N 1.104 122.359 121.223 0.053 0.000 2.156 692 L HA 0.070 4.406 4.340 -0.007 0.000 0.208 692 L C 2.133 179.014 176.870 0.019 0.000 1.095 692 L CA 1.603 56.475 54.840 0.053 0.000 0.770 692 L CB -0.307 41.782 42.059 0.051 0.000 0.914 692 L HN 0.136 nan 8.230 nan 0.000 0.439 693 A N -0.858 121.952 122.820 -0.016 0.000 1.930 693 A HA 0.198 4.514 4.320 -0.007 0.000 0.217 693 A C 1.981 179.658 177.584 0.156 0.000 1.175 693 A CA 1.408 53.449 52.037 0.008 0.000 0.627 693 A CB -0.893 17.976 19.000 -0.219 0.000 0.815 693 A HN 0.814 nan 8.150 nan 0.000 0.443 694 G N -2.590 106.265 108.800 0.090 0.000 2.175 694 G HA2 -0.187 3.769 3.960 -0.007 0.000 0.244 694 G HA3 -0.187 3.769 3.960 -0.007 0.000 0.244 694 G C 0.146 175.208 174.900 0.269 0.000 0.982 694 G CA 0.456 45.657 45.100 0.168 0.000 0.641 694 G HN 1.650 nan 8.290 nan 0.000 0.527 695 F N -1.647 118.329 119.950 0.043 0.000 2.686 695 F HA 0.844 5.369 4.527 -0.004 0.000 0.311 695 F C 0.235 176.069 175.800 0.057 0.000 1.128 695 F CA -0.512 57.522 58.000 0.056 0.000 0.946 695 F CB 1.116 40.141 39.000 0.042 0.000 1.336 695 F HN 0.744 nan 8.300 nan 0.000 0.457 696 G N -0.594 108.258 108.800 0.086 0.000 2.706 696 G HA2 0.684 4.640 3.960 -0.007 0.000 0.307 696 G HA3 0.684 4.640 3.960 -0.007 0.000 0.307 696 G C -1.550 173.441 174.900 0.151 0.000 1.307 696 G CA -0.494 44.597 45.100 -0.015 0.000 0.790 696 G HN 1.372 nan 8.290 nan 0.000 0.503 697 G N -1.661 107.221 108.800 0.137 0.000 2.708 697 G HA2 0.906 4.862 3.960 -0.007 0.000 0.289 697 G HA3 0.906 4.862 3.960 -0.007 0.000 0.289 697 G C -1.381 173.685 174.900 0.277 0.000 1.416 697 G CA -0.172 45.045 45.100 0.195 0.000 0.829 697 G HN 1.635 nan 8.290 nan 0.000 0.480 698 F N -1.751 118.221 119.950 0.038 0.000 2.741 698 F HA 0.926 5.449 4.527 -0.007 0.000 0.313 698 F C -0.035 175.730 175.800 -0.060 0.000 1.153 698 F CA -0.633 57.378 58.000 0.018 0.000 0.931 698 F CB 1.363 40.396 39.000 0.055 0.000 1.335 698 F HN 1.206 nan 8.300 nan 0.000 0.460 699 G N -0.916 107.696 108.800 -0.313 0.000 2.634 699 G HA2 0.773 4.729 3.960 -0.007 0.000 0.309 699 G HA3 0.773 4.729 3.960 -0.007 0.000 0.309 699 G C -1.089 173.418 174.900 -0.656 0.000 1.299 699 G CA -0.373 44.186 45.100 -0.902 0.000 0.798 699 G HN 1.861 nan 8.290 nan 0.000 0.490 700 G N -2.249 105.826 108.800 -1.208 0.000 2.341 700 G HA2 0.540 4.496 3.960 -0.007 0.000 0.299 700 G HA3 0.540 4.496 3.960 -0.007 0.000 0.299 700 G C -2.377 172.288 174.900 -0.392 0.000 1.274 700 G CA -0.631 44.250 45.100 -0.365 0.000 0.853 700 G HN 0.687 nan 8.290 nan 0.000 0.493 701 Y N -1.123 119.342 120.300 0.275 0.000 2.462 701 Y HA 0.636 5.182 4.550 -0.006 0.000 0.346 701 Y C -0.017 176.084 175.900 0.336 0.000 0.976 701 Y CA -0.751 57.569 58.100 0.367 0.000 1.044 701 Y CB 2.852 41.576 38.460 0.440 0.000 1.230 701 Y HN 0.368 nan 8.280 nan 0.000 0.455 702 V N 2.483 122.637 119.914 0.400 0.000 2.604 702 V HA 0.502 4.618 4.120 -0.007 0.000 0.305 702 V C -1.205 174.961 176.094 0.120 0.000 1.043 702 V CA -0.948 61.345 62.300 -0.011 0.000 0.888 702 V CB 1.194 32.948 31.823 -0.115 0.000 0.995 702 V HN 0.820 nan 8.190 nan 0.000 0.429 703 W N 3.039 124.239 121.300 -0.166 0.000 3.075 703 W HA 0.816 5.471 4.660 -0.007 0.000 0.334 703 W C -1.853 174.476 176.519 -0.316 0.000 1.243 703 W CA -1.510 55.736 57.345 -0.165 0.000 1.170 703 W CB 0.816 30.258 29.460 -0.030 0.000 1.452 703 W HN 0.344 nan 8.180 nan 0.000 0.572 704 F N 2.487 122.545 119.950 0.181 0.000 2.420 704 F HA 0.276 4.798 4.527 -0.007 0.000 0.352 704 F C 0.666 176.639 175.800 0.289 0.000 1.108 704 F CA 0.255 58.311 58.000 0.093 0.000 1.162 704 F CB 0.695 39.717 39.000 0.037 0.000 1.118 704 F HN 0.403 nan 8.300 nan 0.000 0.510 718 A N 1.341 124.304 122.820 0.238 0.000 2.531 718 A HA 0.548 4.864 4.320 -0.007 0.000 0.236 718 A C 0.796 178.543 177.584 0.273 0.000 1.062 718 A CA 0.591 52.784 52.037 0.260 0.000 0.760 718 A CB 0.065 19.189 19.000 0.206 0.000 0.995 718 A HN 2.398 nan 8.150 nan 0.000 0.501 719 A N 2.312 125.228 122.820 0.161 0.000 2.294 719 A HA 0.611 4.927 4.320 -0.007 0.000 0.316 719 A C 0.516 178.156 177.584 0.094 0.000 1.359 719 A CA 0.225 52.289 52.037 0.045 0.000 0.956 719 A CB -0.289 18.433 19.000 -0.462 0.000 1.155 719 A HN 1.939 nan 8.150 nan 0.000 0.544 720 A N 1.918 124.823 122.820 0.141 0.000 2.309 720 A HA 0.631 4.947 4.320 -0.007 0.000 0.298 720 A C 1.272 178.900 177.584 0.074 0.000 1.165 720 A CA 0.212 52.311 52.037 0.103 0.000 0.821 720 A CB 0.048 19.108 19.000 0.100 0.000 1.102 720 A HN 2.577 nan 8.150 nan 0.000 0.500 721 G N 1.183 110.014 108.800 0.050 0.000 2.176 721 G HA2 -0.171 3.785 3.960 -0.007 0.000 0.252 721 G HA3 -0.171 3.785 3.960 -0.007 0.000 0.252 721 G C 0.045 174.958 174.900 0.022 0.000 1.024 721 G CA 0.138 45.258 45.100 0.032 0.000 0.755 721 G HN 0.631 nan 8.290 nan 0.000 0.507 722 I N 1.564 122.141 120.570 0.011 0.000 2.496 722 I HA 0.188 4.354 4.170 -0.007 0.000 0.285 722 I C 1.186 177.291 176.117 -0.020 0.000 1.080 722 I CA 0.187 61.484 61.300 -0.006 0.000 1.404 722 I CB 0.526 38.508 38.000 -0.029 0.000 1.403 722 I HN 0.034 nan 8.210 nan 0.000 0.539 723 T N 6.408 120.954 114.554 -0.014 0.000 2.851 723 T HA 0.366 4.712 4.350 -0.007 0.000 0.298 723 T C 0.144 174.790 174.700 -0.089 0.000 0.977 723 T CA -0.276 61.804 62.100 -0.034 0.000 1.126 723 T CB 0.818 69.683 68.868 -0.006 0.000 0.916 723 T HN 0.305 nan 8.240 nan 0.000 0.529 724 V N 5.190 125.014 119.914 -0.150 0.000 2.444 724 V HA 0.423 4.539 4.120 -0.007 0.000 0.294 724 V C -0.229 175.825 176.094 -0.067 0.000 1.022 724 V CA -1.136 60.987 62.300 -0.295 0.000 0.850 724 V CB 1.756 33.195 31.823 -0.640 0.000 0.992 724 V HN 0.768 nan 8.190 nan 0.000 0.426 725 N N 3.099 121.724 118.700 -0.124 0.000 2.417 725 N HA 0.582 5.318 4.740 -0.007 0.000 0.300 725 N C -0.975 174.408 175.510 -0.211 0.000 1.102 725 N CA -0.539 52.469 53.050 -0.070 0.000 0.886 725 N CB 2.655 41.100 38.487 -0.070 0.000 1.203 725 N HN 0.548 nan 8.380 nan 0.000 0.496 726 L N 2.503 123.511 121.223 -0.358 0.000 2.272 726 L HA 0.507 4.843 4.340 -0.007 0.000 0.289 726 L C -1.040 175.718 176.870 -0.187 0.000 1.032 726 L CA -0.278 54.267 54.840 -0.492 0.000 0.810 726 L CB 0.380 41.858 42.059 -0.970 0.000 1.205 726 L HN 0.364 nan 8.230 nan 0.000 0.422 727 L N 3.079 124.252 121.223 -0.084 0.000 2.333 727 L HA 0.564 4.900 4.340 -0.007 0.000 0.269 727 L C -0.522 176.392 176.870 0.073 0.000 1.010 727 L CA -1.256 53.580 54.840 -0.007 0.000 0.818 727 L CB 1.763 43.797 42.059 -0.041 0.000 1.306 727 L HN 0.599 nan 8.230 nan 0.000 0.430 728 D N 0.548 120.986 120.400 0.064 0.000 2.377 728 D HA 0.152 4.788 4.640 -0.007 0.000 0.245 728 D C -2.158 174.132 176.300 -0.017 0.000 1.196 728 D CA -1.950 52.059 54.000 0.016 0.000 0.962 728 D CB 0.372 41.197 40.800 0.043 0.000 1.127 728 D HN 0.157 nan 8.370 nan 0.000 0.471 729 P HA -0.099 nan 4.420 nan 0.000 0.223 729 P C 1.068 178.364 177.300 -0.007 0.000 1.144 729 P CA 1.836 64.917 63.100 -0.032 0.000 0.783 729 P CB -0.082 31.593 31.700 -0.041 0.000 0.771 730 T N -5.528 109.034 114.554 0.013 0.000 3.129 730 T HA 0.299 4.645 4.350 -0.007 0.000 0.251 730 T C 1.493 176.212 174.700 0.032 0.000 1.117 730 T CA 0.612 62.733 62.100 0.035 0.000 1.034 730 T CB -0.711 68.202 68.868 0.074 0.000 0.968 730 T HN 0.210 nan 8.240 nan 0.000 0.526 731 G N 1.206 110.015 108.800 0.015 0.000 2.176 731 G HA2 -0.159 3.797 3.960 -0.007 0.000 0.232 731 G HA3 -0.159 3.797 3.960 -0.007 0.000 0.232 731 G C -0.013 174.902 174.900 0.025 0.000 0.986 731 G CA -0.128 44.971 45.100 -0.003 0.000 0.643 731 G HN 0.536 nan 8.290 nan 0.000 0.522 732 I N 1.175 121.789 120.570 0.073 0.000 2.648 732 I HA 0.176 4.342 4.170 -0.007 0.000 0.284 732 I C 1.257 177.417 176.117 0.072 0.000 1.153 732 I CA -0.304 61.060 61.300 0.107 0.000 1.426 732 I CB 0.868 38.982 38.000 0.189 0.000 1.381 732 I HN 0.280 nan 8.210 nan 0.000 0.571 733 R N 5.906 126.444 120.500 0.064 0.000 2.316 733 R HA 0.217 4.553 4.340 -0.007 0.000 0.314 733 R C 0.424 176.756 176.300 0.053 0.000 1.069 733 R CA -0.148 55.975 56.100 0.037 0.000 0.959 733 R CB 0.505 30.824 30.300 0.031 0.000 0.987 733 R HN 0.638 nan 8.270 nan 0.000 0.446 734 L N 3.118 124.356 121.223 0.026 0.000 2.357 734 L HA 0.397 4.732 4.340 -0.007 0.000 0.211 734 L C 0.594 177.467 176.870 0.005 0.000 1.075 734 L CA 0.207 55.066 54.840 0.030 0.000 0.830 734 L CB 0.226 42.320 42.059 0.057 0.000 0.996 734 L HN 0.702 nan 8.230 nan 0.000 0.467 735 A N -1.094 121.709 122.820 -0.029 0.000 2.601 735 A HA 0.660 4.976 4.320 -0.007 0.000 0.291 735 A C -1.000 176.645 177.584 0.101 0.000 1.075 735 A CA -0.277 51.786 52.037 0.042 0.000 0.671 735 A CB 1.847 20.889 19.000 0.070 0.000 1.277 735 A HN -0.148 nan 8.150 nan 0.000 0.417 736 T N -0.548 114.129 114.554 0.204 0.000 2.900 736 T HA 0.800 5.146 4.350 -0.007 0.000 0.303 736 T C -0.668 174.133 174.700 0.169 0.000 1.142 736 T CA 0.429 62.647 62.100 0.197 0.000 1.007 736 T CB 1.866 70.783 68.868 0.081 0.000 1.156 736 T HN 1.586 nan 8.240 nan 0.000 0.490 737 T N 0.725 115.319 114.554 0.067 0.000 2.671 737 T HA 0.794 5.140 4.350 -0.007 0.000 0.300 737 T C -1.396 173.247 174.700 -0.094 0.000 1.238 737 T CA -0.081 61.961 62.100 -0.097 0.000 1.020 737 T CB 1.456 70.107 68.868 -0.362 0.000 1.503 737 T HN 1.026 nan 8.240 nan 0.000 0.497 738 T N -0.361 114.134 114.554 -0.099 0.000 2.903 738 T HA 0.650 4.996 4.350 -0.007 0.000 0.299 738 T C 0.003 174.676 174.700 -0.046 0.000 1.093 738 T CA -0.459 61.603 62.100 -0.062 0.000 1.002 738 T CB 1.059 69.912 68.868 -0.026 0.000 1.127 738 T HN 0.929 nan 8.240 nan 0.000 0.488 739 T N 0.813 115.361 114.554 -0.010 0.000 2.930 739 T HA 0.361 4.707 4.350 -0.007 0.000 0.306 739 T C 0.241 174.967 174.700 0.043 0.000 1.045 739 T CA -0.471 61.655 62.100 0.042 0.000 1.134 739 T CB 0.010 68.928 68.868 0.083 0.000 0.961 739 T HN 0.852 nan 8.240 nan 0.000 0.545 740 D N 1.980 122.414 120.400 0.057 0.000 2.440 740 D HA 0.106 4.742 4.640 -0.007 0.000 0.269 740 D C 1.347 177.699 176.300 0.087 0.000 1.249 740 D CA -1.100 52.935 54.000 0.058 0.000 1.055 740 D CB 0.203 41.034 40.800 0.051 0.000 1.104 740 D HN 0.477 nan 8.370 nan 0.000 0.561 741 I N -0.857 119.760 120.570 0.077 0.000 2.567 741 I HA -0.219 3.947 4.170 -0.007 0.000 0.257 741 I C 1.757 177.943 176.117 0.116 0.000 1.184 741 I CA 1.699 63.049 61.300 0.084 0.000 1.451 741 I CB -0.165 37.871 38.000 0.060 0.000 1.089 741 I HN 0.627 nan 8.210 nan 0.000 0.441 742 T N -2.792 111.850 114.554 0.148 0.000 3.129 742 T HA 0.239 4.585 4.350 -0.007 0.000 0.251 742 T C 1.455 176.355 174.700 0.334 0.000 1.117 742 T CA 0.396 62.626 62.100 0.215 0.000 1.034 742 T CB 0.230 69.242 68.868 0.240 0.000 0.968 742 T HN 0.535 nan 8.240 nan 0.000 0.526 743 G N 0.800 109.767 108.800 0.277 0.000 2.159 743 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.256 743 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.256 743 G C -0.082 175.003 174.900 0.309 0.000 0.977 743 G CA 0.203 45.494 45.100 0.317 0.000 0.652 743 G HN 0.830 nan 8.290 nan 0.000 0.531 744 H N -0.216 118.883 119.070 0.048 0.000 2.487 744 H HA 0.601 5.153 4.556 -0.007 0.000 0.333 744 H C 0.036 175.280 175.328 -0.141 0.000 1.114 744 H CA 0.230 56.088 56.048 -0.316 0.000 1.310 744 H CB 1.102 30.536 29.762 -0.546 0.000 1.462 744 H HN 0.467 nan 8.280 nan 0.000 0.516 745 Y N 2.800 122.586 120.300 -0.858 0.000 2.609 745 Y HA 0.411 4.957 4.550 -0.007 0.000 0.342 745 Y C -1.359 174.023 175.900 -0.865 0.000 1.058 745 Y CA -1.202 56.507 58.100 -0.651 0.000 1.055 745 Y CB 1.397 39.568 38.460 -0.482 0.000 1.292 745 Y HN 0.671 nan 8.280 nan 0.000 0.476 746 N N 0.484 118.711 118.700 -0.790 0.000 2.710 746 N HA 0.421 5.157 4.740 -0.007 0.000 0.257 746 N C -2.318 172.669 175.510 -0.871 0.000 1.327 746 N CA -0.586 51.961 53.050 -0.839 0.000 0.861 746 N CB 2.127 40.343 38.487 -0.452 0.000 1.532 746 N HN 0.619 nan 8.380 nan 0.000 0.499 747 F N 0.583 120.220 119.950 -0.522 0.000 2.518 747 F HA 0.340 4.862 4.527 -0.008 0.000 0.323 747 F C -0.079 175.607 175.800 -0.189 0.000 1.129 747 F CA -0.506 57.309 58.000 -0.309 0.000 0.920 747 F CB 1.640 40.459 39.000 -0.301 0.000 1.160 747 F HN 0.458 nan 8.300 nan 0.000 0.440 748 D N 0.438 120.881 120.400 0.071 0.000 2.450 748 D HA 0.295 4.931 4.640 -0.007 0.000 0.238 748 D C -0.365 176.008 176.300 0.122 0.000 1.020 748 D CA -1.055 52.998 54.000 0.089 0.000 1.010 748 D CB 1.118 41.947 40.800 0.048 0.000 1.342 748 D HN 0.537 nan 8.370 nan 0.000 0.530 749 N N -1.373 117.448 118.700 0.202 0.000 2.727 749 N HA -0.154 4.582 4.740 -0.007 0.000 0.249 749 N C -0.969 174.628 175.510 0.145 0.000 1.048 749 N CA 0.390 53.548 53.050 0.179 0.000 0.714 749 N CB -1.211 37.260 38.487 -0.025 0.000 0.959 749 N HN 0.392 nan 8.380 nan 0.000 0.544 750 L N 0.471 121.817 121.223 0.206 0.000 2.276 750 L HA 0.296 4.632 4.340 -0.007 0.000 0.286 750 L C 0.808 177.832 176.870 0.256 0.000 1.061 750 L CA -0.610 54.315 54.840 0.141 0.000 0.807 750 L CB 1.119 43.166 42.059 -0.021 0.000 1.177 750 L HN 0.068 nan 8.230 nan 0.000 0.429 751 T N 2.575 117.283 114.554 0.257 0.000 2.934 751 T HA -0.026 4.320 4.350 -0.007 0.000 0.306 751 T C 0.451 175.333 174.700 0.302 0.000 1.042 751 T CA 0.040 62.298 62.100 0.264 0.000 1.145 751 T CB -0.192 68.795 68.868 0.198 0.000 0.982 751 T HN 0.548 nan 8.240 nan 0.000 0.544 752 N N 1.512 120.345 118.700 0.223 0.000 2.412 752 N HA 0.386 5.121 4.740 -0.007 0.000 0.254 752 N C 0.570 176.163 175.510 0.138 0.000 1.232 752 N CA 0.170 53.326 53.050 0.177 0.000 0.880 752 N CB 0.381 38.929 38.487 0.103 0.000 1.076 752 N HN 0.868 nan 8.380 nan 0.000 0.458 753 G N 1.322 110.195 108.800 0.121 0.000 2.343 753 G HA2 -0.012 3.944 3.960 -0.007 0.000 0.289 753 G HA3 -0.012 3.944 3.960 -0.007 0.000 0.289 753 G C -1.747 173.082 174.900 -0.119 0.000 1.295 753 G CA -0.952 44.116 45.100 -0.053 0.000 0.869 753 G HN 0.597 nan 8.290 nan 0.000 0.522 754 N N -0.428 118.096 118.700 -0.294 0.000 2.430 754 N HA 0.694 5.430 4.740 -0.007 0.000 0.292 754 N C -1.430 173.798 175.510 -0.470 0.000 1.051 754 N CA -0.333 52.585 53.050 -0.220 0.000 0.917 754 N CB 1.483 39.900 38.487 -0.117 0.000 1.164 754 N HN 0.449 nan 8.380 nan 0.000 0.484 755 Y N 0.267 120.525 120.300 -0.070 0.000 2.609 755 Y HA 0.483 5.029 4.550 -0.007 0.000 0.342 755 Y C -0.535 175.277 175.900 -0.147 0.000 1.058 755 Y CA -1.034 57.004 58.100 -0.104 0.000 1.055 755 Y CB 1.377 39.753 38.460 -0.139 0.000 1.292 755 Y HN 0.118 nan 8.280 nan 0.000 0.476 756 L N 2.085 123.309 121.223 0.001 0.000 2.325 756 L HA 0.757 5.092 4.340 -0.007 0.000 0.278 756 L C -1.055 175.744 176.870 -0.119 0.000 1.023 756 L CA -1.250 53.501 54.840 -0.149 0.000 0.811 756 L CB 1.556 43.494 42.059 -0.202 0.000 1.249 756 L HN 0.268 nan 8.230 nan 0.000 0.431 757 V N 1.364 121.199 119.914 -0.132 0.000 2.350 757 V HA 0.276 4.392 4.120 -0.007 0.000 0.285 757 V C -0.106 175.824 176.094 -0.273 0.000 1.014 757 V CA -0.600 61.602 62.300 -0.162 0.000 0.831 757 V CB 1.348 33.168 31.823 -0.004 0.000 1.000 757 V HN 0.770 nan 8.190 nan 0.000 0.433 758 E N 4.244 124.255 120.200 -0.316 0.000 2.174 758 E HA 0.481 4.827 4.350 -0.007 0.000 0.282 758 E C -1.543 174.820 176.600 -0.396 0.000 0.992 758 E CA -0.589 55.676 56.400 -0.225 0.000 0.803 758 E CB 0.887 30.513 29.700 -0.122 0.000 1.090 758 E HN 0.526 nan 8.360 nan 0.000 0.396 759 F N 3.689 123.639 119.950 -0.001 0.000 2.404 759 F HA 0.240 4.763 4.527 -0.006 0.000 0.354 759 F C -0.089 175.724 175.800 0.022 0.000 1.122 759 F CA -0.816 57.157 58.000 -0.044 0.000 1.080 759 F CB 1.518 40.470 39.000 -0.079 0.000 1.131 759 F HN 0.180 nan 8.300 nan 0.000 0.471 760 V N 5.562 125.550 119.914 0.124 0.000 2.408 760 V HA 0.148 4.264 4.120 -0.007 0.000 0.267 760 V C 0.448 176.611 176.094 0.115 0.000 1.047 760 V CA -0.655 61.716 62.300 0.119 0.000 0.937 760 V CB 0.448 32.309 31.823 0.064 0.000 0.999 760 V HN 0.564 nan 8.190 nan 0.000 0.472 761 M N 7.181 126.873 119.600 0.153 0.000 2.219 761 M HA 0.314 4.790 4.480 -0.007 0.000 0.353 761 M C -2.046 174.330 176.300 0.127 0.000 1.304 761 M CA -2.296 53.070 55.300 0.111 0.000 1.115 761 M CB 0.050 32.726 32.600 0.127 0.000 1.664 761 M HN 0.330 nan 8.290 nan 0.000 0.459 762 P HA 0.096 nan 4.420 nan 0.000 0.272 762 P C -0.351 177.110 177.300 0.269 0.000 1.223 762 P CA -0.370 62.833 63.100 0.171 0.000 0.784 762 P CB 0.360 32.143 31.700 0.138 0.000 0.923 763 E N 1.047 121.374 120.200 0.212 0.000 2.529 763 E HA 0.121 4.467 4.350 -0.007 0.000 0.259 763 E C 0.948 177.659 176.600 0.186 0.000 0.966 763 E CA 0.907 57.408 56.400 0.169 0.000 0.937 763 E CB -0.640 29.129 29.700 0.115 0.000 0.923 763 E HN 0.777 nan 8.360 nan 0.000 0.468 764 G N 3.305 112.145 108.800 0.067 0.000 2.159 764 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.256 764 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.256 764 G C -0.621 174.094 174.900 -0.309 0.000 0.977 764 G CA 0.418 45.450 45.100 -0.113 0.000 0.652 764 G HN 0.522 nan 8.290 nan 0.000 0.531 765 Y N -0.022 120.287 120.300 0.016 0.000 2.468 765 Y HA 0.720 5.266 4.550 -0.007 0.000 0.342 765 Y C 0.737 176.567 175.900 -0.117 0.000 1.021 765 Y CA -0.725 57.367 58.100 -0.013 0.000 1.079 765 Y CB 1.523 40.012 38.460 0.047 0.000 1.226 765 Y HN 0.407 nan 8.280 nan 0.000 0.460 766 I N -0.162 120.378 120.570 -0.050 0.000 2.934 766 I HA 0.764 4.930 4.170 -0.007 0.000 0.306 766 I C -3.093 172.843 176.117 -0.302 0.000 1.110 766 I CA -3.106 58.010 61.300 -0.305 0.000 1.019 766 I CB 2.446 40.307 38.000 -0.232 0.000 1.227 766 I HN 0.236 nan 8.210 nan 0.000 0.434 767 P HA 0.181 nan 4.420 nan 0.000 0.272 767 P C -0.319 176.873 177.300 -0.180 0.000 1.230 767 P CA -0.160 62.749 63.100 -0.318 0.000 0.788 767 P CB 0.499 32.025 31.700 -0.291 0.000 0.949 768 T N -1.206 113.252 114.554 -0.160 0.000 2.732 768 T HA 0.391 4.736 4.350 -0.007 0.000 0.287 768 T C 0.140 174.822 174.700 -0.029 0.000 0.993 768 T CA -0.160 61.899 62.100 -0.069 0.000 0.966 768 T CB 0.204 69.048 68.868 -0.040 0.000 1.047 768 T HN 0.593 nan 8.240 nan 0.000 0.527 779 S N -1.179 114.590 115.700 0.116 0.000 2.547 779 S HA -0.007 4.459 4.470 -0.007 0.000 0.235 779 S C 0.209 174.902 174.600 0.156 0.000 0.980 779 S CA 0.350 58.635 58.200 0.143 0.000 0.941 779 S CB -0.625 62.652 63.200 0.128 0.000 0.763 779 S HN 0.414 nan 8.310 nan 0.000 0.532 780 D N 2.223 122.706 120.400 0.137 0.000 2.425 780 D HA 0.191 4.827 4.640 -0.007 0.000 0.247 780 D C -0.344 176.054 176.300 0.164 0.000 1.147 780 D CA 0.067 54.142 54.000 0.125 0.000 0.879 780 D CB 1.506 42.367 40.800 0.102 0.000 1.179 780 D HN 0.041 nan 8.370 nan 0.000 0.456 781 V N 3.704 123.699 119.914 0.135 0.000 2.405 781 V HA 0.139 4.255 4.120 -0.007 0.000 0.264 781 V C 0.621 176.856 176.094 0.235 0.000 1.048 781 V CA -0.295 62.116 62.300 0.186 0.000 0.966 781 V CB 0.701 32.572 31.823 0.080 0.000 1.015 781 V HN 0.320 nan 8.190 nan 0.000 0.477 782 V N 2.672 122.749 119.914 0.272 0.000 2.914 782 V HA 0.649 4.765 4.120 -0.007 0.000 0.314 782 V C -0.739 175.505 176.094 0.250 0.000 1.084 782 V CA -1.114 61.349 62.300 0.272 0.000 0.963 782 V CB 1.998 33.939 31.823 0.195 0.000 1.025 782 V HN 0.492 nan 8.190 nan 0.000 0.432 783 F N 2.459 122.422 119.950 0.022 0.000 2.421 783 F HA 0.629 5.152 4.527 -0.007 0.000 0.358 783 F C 0.266 175.988 175.800 -0.131 0.000 1.115 783 F CA 0.203 58.045 58.000 -0.264 0.000 1.160 783 F CB 0.277 39.061 39.000 -0.359 0.000 1.123 783 F HN 0.891 nan 8.300 nan 0.000 0.508 784 E N 5.297 125.138 120.200 -0.597 0.000 2.291 784 E HA 0.191 4.537 4.350 -0.007 0.000 0.276 784 E C -0.652 175.645 176.600 -0.505 0.000 0.896 784 E CA -0.642 55.531 56.400 -0.379 0.000 0.774 784 E CB 0.819 30.438 29.700 -0.134 0.000 1.227 784 E HN 0.661 nan 8.360 nan 0.000 0.413 785 N N 2.936 121.403 118.700 -0.389 0.000 2.727 785 N HA -0.240 4.495 4.740 -0.007 0.000 0.249 785 N C 0.559 175.829 175.510 -0.399 0.000 1.048 785 N CA 1.529 54.399 53.050 -0.300 0.000 0.714 785 N CB -1.202 37.177 38.487 -0.179 0.000 0.959 785 N HN 0.995 nan 8.380 nan 0.000 0.544 786 G N -1.058 107.326 108.800 -0.694 0.000 2.162 786 G HA2 -0.358 3.598 3.960 -0.007 0.000 0.260 786 G HA3 -0.358 3.598 3.960 -0.007 0.000 0.260 786 G C 0.094 174.655 174.900 -0.564 0.000 0.976 786 G CA 0.823 45.599 45.100 -0.540 0.000 0.655 786 G HN 0.630 nan 8.290 nan 0.000 0.533 787 R N -1.179 118.848 120.500 -0.789 0.000 2.807 787 R HA 0.564 4.900 4.340 -0.007 0.000 0.276 787 R C -1.091 174.939 176.300 -0.450 0.000 0.979 787 R CA -0.972 54.891 56.100 -0.395 0.000 0.928 787 R CB 1.246 31.419 30.300 -0.211 0.000 1.191 787 R HN 0.130 nan 8.270 nan 0.000 0.471 788 Y N 2.912 123.268 120.300 0.093 0.000 2.452 788 Y HA 0.333 4.879 4.550 -0.007 0.000 0.348 788 Y C 0.535 176.509 175.900 0.123 0.000 0.985 788 Y CA -0.427 57.774 58.100 0.168 0.000 1.214 788 Y CB 0.534 39.132 38.460 0.230 0.000 1.136 788 Y HN 0.399 nan 8.280 nan 0.000 0.523 789 I N 0.248 120.933 120.570 0.192 0.000 2.730 789 I HA 0.984 5.150 4.170 -0.007 0.000 0.298 789 I C -0.832 175.363 176.117 0.130 0.000 1.089 789 I CA -1.234 60.120 61.300 0.089 0.000 1.041 789 I CB 2.110 40.040 38.000 -0.117 0.000 1.235 789 I HN 0.469 nan 8.210 nan 0.000 0.423 790 A N 4.028 126.933 122.820 0.141 0.000 2.299 790 A HA 0.677 4.993 4.320 -0.007 0.000 0.332 790 A C -0.799 176.754 177.584 -0.053 0.000 1.131 790 A CA -0.570 51.561 52.037 0.156 0.000 0.844 790 A CB 0.723 19.890 19.000 0.280 0.000 1.251 790 A HN 0.871 nan 8.150 nan 0.000 0.486 791 H N -0.472 118.629 119.070 0.051 0.000 2.472 791 H HA 0.604 5.156 4.556 -0.007 0.000 0.338 791 H C -1.226 174.084 175.328 -0.029 0.000 1.133 791 H CA -0.432 55.619 56.048 0.006 0.000 1.216 791 H CB 1.818 31.581 29.762 0.003 0.000 1.497 791 H HN 0.408 nan 8.280 nan 0.000 0.500 792 V N 2.572 122.493 119.914 0.011 0.000 2.888 792 V HA 0.242 4.358 4.120 -0.007 0.000 0.309 792 V C -0.617 175.461 176.094 -0.027 0.000 1.114 792 V CA -0.401 61.842 62.300 -0.095 0.000 0.940 792 V CB 2.548 34.114 31.823 -0.428 0.000 1.021 792 V HN 0.841 nan 8.190 nan 0.000 0.426 793 T N 7.362 121.906 114.554 -0.017 0.000 2.771 793 T HA 0.577 4.923 4.350 -0.007 0.000 0.281 793 T C -0.503 174.215 174.700 0.030 0.000 0.982 793 T CA -0.242 61.873 62.100 0.024 0.000 0.978 793 T CB 0.769 69.644 68.868 0.011 0.000 0.930 793 T HN 0.404 nan 8.240 nan 0.000 0.447 794 I N 4.067 124.698 120.570 0.103 0.000 2.336 794 I HA 0.470 4.636 4.170 -0.007 0.000 0.292 794 I C 0.483 176.651 176.117 0.085 0.000 0.991 794 I CA -0.550 60.813 61.300 0.106 0.000 1.227 794 I CB 1.282 39.394 38.000 0.187 0.000 1.366 794 I HN 0.547 nan 8.210 nan 0.000 0.466 795 K N 3.610 124.037 120.400 0.044 0.000 2.208 795 K HA 0.351 4.667 4.320 -0.007 0.000 0.241 795 K C 0.239 176.820 176.600 -0.031 0.000 1.087 795 K CA -0.836 55.459 56.287 0.014 0.000 0.883 795 K CB 1.006 33.508 32.500 0.004 0.000 1.360 795 K HN 0.237 nan 8.250 nan 0.000 0.496 796 D N 0.302 120.655 120.400 -0.077 0.000 2.149 796 D HA -0.074 4.562 4.640 -0.007 0.000 0.198 796 D C 0.168 176.383 176.300 -0.142 0.000 0.990 796 D CA 1.311 55.204 54.000 -0.179 0.000 0.839 796 D CB 0.100 40.800 40.800 -0.166 0.000 0.948 796 D HN 0.478 nan 8.370 nan 0.000 0.460 797 A N -0.901 121.879 122.820 -0.067 0.000 2.594 797 A HA 0.497 4.813 4.320 -0.007 0.000 0.291 797 A C -0.940 176.642 177.584 -0.004 0.000 1.105 797 A CA -0.449 51.565 52.037 -0.037 0.000 0.694 797 A CB 1.279 20.256 19.000 -0.038 0.000 1.291 797 A HN 0.032 nan 8.150 nan 0.000 0.410 798 D N -0.313 120.095 120.400 0.013 0.000 2.800 798 D HA -0.147 4.489 4.640 -0.007 0.000 0.232 798 D C -0.125 176.199 176.300 0.040 0.000 1.137 798 D CA 1.488 55.503 54.000 0.026 0.000 0.718 798 D CB -1.623 39.187 40.800 0.017 0.000 1.084 798 D HN 0.709 nan 8.370 nan 0.000 0.432 799 N N -0.065 118.669 118.700 0.057 0.000 2.508 799 N HA 0.143 4.879 4.740 -0.007 0.000 0.264 799 N C 0.783 176.351 175.510 0.096 0.000 1.216 799 N CA -0.482 52.611 53.050 0.073 0.000 0.943 799 N CB 0.375 38.925 38.487 0.104 0.000 1.113 799 N HN -0.018 nan 8.380 nan 0.000 0.447 800 M N 1.423 121.070 119.600 0.078 0.000 2.245 800 M HA -0.011 4.465 4.480 -0.007 0.000 0.335 800 M C -0.077 176.327 176.300 0.174 0.000 1.155 800 M CA 0.482 55.843 55.300 0.102 0.000 1.055 800 M CB -0.195 32.449 32.600 0.074 0.000 1.670 800 M HN 0.544 nan 8.290 nan 0.000 0.447 801 T N 5.196 119.860 114.554 0.183 0.000 2.907 801 T HA 0.423 4.769 4.350 -0.007 0.000 0.298 801 T C 0.166 175.034 174.700 0.280 0.000 1.017 801 T CA -0.340 61.900 62.100 0.233 0.000 1.118 801 T CB 0.459 69.452 68.868 0.207 0.000 0.948 801 T HN 0.340 nan 8.240 nan 0.000 0.531 802 I N 4.148 124.951 120.570 0.389 0.000 2.464 802 I HA 0.328 4.494 4.170 -0.007 0.000 0.277 802 I C -0.326 176.103 176.117 0.520 0.000 1.040 802 I CA -0.772 60.813 61.300 0.475 0.000 1.153 802 I CB 0.980 39.368 38.000 0.646 0.000 1.274 802 I HN 0.515 nan 8.210 nan 0.000 0.469 803 D N 4.676 125.265 120.400 0.315 0.000 2.268 803 D HA 0.758 5.394 4.640 -0.007 0.000 0.249 803 D C -0.132 176.016 176.300 -0.255 0.000 1.008 803 D CA -0.264 53.854 54.000 0.196 0.000 0.939 803 D CB 2.792 43.827 40.800 0.391 0.000 1.170 803 D HN 0.552 nan 8.370 nan 0.000 0.468 804 A N 0.307 122.729 122.820 -0.663 0.000 2.408 804 A HA 0.666 4.982 4.320 -0.007 0.000 0.295 804 A C -0.068 176.701 177.584 -1.358 0.000 1.040 804 A CA -0.717 50.727 52.037 -0.989 0.000 0.707 804 A CB 1.513 19.652 19.000 -1.435 0.000 1.235 804 A HN 0.463 nan 8.150 nan 0.000 0.418 805 G N 1.258 109.300 108.800 -1.263 0.000 2.348 805 G HA2 0.584 4.540 3.960 -0.007 0.000 0.312 805 G HA3 0.584 4.540 3.960 -0.007 0.000 0.312 805 G C -0.614 173.868 174.900 -0.695 0.000 1.126 805 G CA -0.487 43.782 45.100 -1.385 0.000 0.865 805 G HN 0.696 nan 8.290 nan 0.000 0.474 806 L N 1.858 122.735 121.223 -0.577 0.000 2.329 806 L HA 0.724 5.060 4.340 -0.007 0.000 0.279 806 L C -0.037 176.857 176.870 0.040 0.000 1.014 806 L CA -1.193 53.471 54.840 -0.294 0.000 0.814 806 L CB 1.964 43.746 42.059 -0.461 0.000 1.257 806 L HN 0.445 nan 8.230 nan 0.000 0.424 807 V N -0.985 119.014 119.914 0.141 0.000 2.962 807 V HA 0.544 4.660 4.120 -0.007 0.000 0.313 807 V C -0.011 176.173 176.094 0.150 0.000 1.099 807 V CA -0.809 61.614 62.300 0.205 0.000 0.971 807 V CB 1.743 33.608 31.823 0.071 0.000 1.028 807 V HN 0.758 nan 8.190 nan 0.000 0.430 808 S N 1.912 117.601 115.700 -0.018 0.000 2.549 808 S HA 0.195 4.661 4.470 -0.007 0.000 0.286 808 S C 0.065 174.548 174.600 -0.195 0.000 1.314 808 S CA 0.050 58.033 58.200 -0.361 0.000 1.062 808 S CB -0.092 62.925 63.200 -0.305 0.000 0.865 808 S HN 1.197 nan 8.310 nan 0.000 0.498 809 D N 0.000 120.269 120.400 -0.219 0.000 6.856 809 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 809 D CA 0.000 53.925 54.000 -0.125 0.000 0.868 809 D CB 0.000 40.737 40.800 -0.104 0.000 0.688 809 D HN 0.000 nan 8.370 nan 0.000 0.683