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 1f06_1_B DATA FIRST_RESID 501 DATA SEQUENCE MTNIRVAIVG YGNLGRSVEK LIAKQPDMDL VGIFSRRATL DTKTPVFDVA DATA SEQUENCE DVDKHADDVD VLFLCMGSAT DIPEQAPKFA QFACTVDTYD NHRDIPRHRQ DATA SEQUENCE VMNEAATAAG NVALVSTGWD PGMFSINRVY AAAVLAEHQQ HTFWGPGLSQ DATA SEQUENCE GHSDALRRIP GVQKAVQYTL PSEDALEKAR RGEAGDLTGK QTHKRQCFVV DATA SEQUENCE ADAADHERIE NDIRTMPDYF VGYEVEVNFI DEATFDSEHT GMPHGGHVIT DATA SEQUENCE TGDTGGFNHT VEYILKLDRN PDFTASSQIA FGRAAHRMKQ QGQSGAFTVL DATA SEQUENCE EVAPYLLSPE NLDDLIARDV 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 501 M HA 0.000 nan 4.480 nan 0.000 0.227 501 M C 0.000 176.317 176.300 0.028 0.000 1.140 501 M CA 0.000 55.317 55.300 0.029 0.000 0.988 501 M CB 0.000 32.615 32.600 0.025 0.000 1.302 502 T N 0.398 114.973 114.554 0.034 0.000 2.888 502 T HA 0.390 4.741 4.350 0.001 0.000 0.301 502 T C 0.367 175.080 174.700 0.020 0.000 1.001 502 T CA -0.096 62.022 62.100 0.030 0.000 1.147 502 T CB -0.081 68.812 68.868 0.041 0.000 0.931 502 T HN 0.780 nan 8.240 nan 0.000 0.541 503 N N 1.598 120.300 118.700 0.004 0.000 2.482 503 N HA 0.261 5.002 4.740 0.001 0.000 0.260 503 N C -0.120 175.348 175.510 -0.069 0.000 1.236 503 N CA -0.653 52.386 53.050 -0.018 0.000 0.938 503 N CB 0.663 39.146 38.487 -0.007 0.000 1.128 503 N HN 0.549 nan 8.380 nan 0.000 0.448 504 I N 1.922 122.414 120.570 -0.131 0.000 2.416 504 I HA 0.124 4.295 4.170 0.001 0.000 0.288 504 I C 0.381 176.414 176.117 -0.141 0.000 1.051 504 I CA -0.115 61.016 61.300 -0.281 0.000 1.375 504 I CB 0.564 38.341 38.000 -0.373 0.000 1.407 504 I HN 0.286 nan 8.210 nan 0.000 0.516 505 R N 5.937 126.363 120.500 -0.123 0.000 2.210 505 R HA 0.416 4.757 4.340 0.001 0.000 0.338 505 R C -0.644 175.630 176.300 -0.044 0.000 1.062 505 R CA -0.443 55.631 56.100 -0.042 0.000 0.902 505 R CB 0.968 31.262 30.300 -0.010 0.000 1.050 505 R HN 0.562 nan 8.270 nan 0.000 0.461 506 V N -0.385 119.529 119.914 0.000 0.000 2.715 506 V HA 0.976 5.097 4.120 0.001 0.000 0.310 506 V C -0.378 175.769 176.094 0.089 0.000 1.054 506 V CA -0.929 61.368 62.300 -0.004 0.000 0.928 506 V CB 1.900 33.774 31.823 0.084 0.000 1.007 506 V HN 0.776 nan 8.190 nan 0.000 0.437 507 A N 4.152 127.028 122.820 0.093 0.000 2.454 507 A HA 0.919 5.240 4.320 0.001 0.000 0.302 507 A C -0.888 176.845 177.584 0.249 0.000 1.079 507 A CA -0.841 51.315 52.037 0.198 0.000 0.731 507 A CB 1.572 20.765 19.000 0.321 0.000 1.299 507 A HN 0.948 nan 8.150 nan 0.000 0.413 508 I N 1.241 121.967 120.570 0.261 0.000 2.377 508 I HA 0.423 4.594 4.170 0.001 0.000 0.293 508 I C -0.791 175.458 176.117 0.221 0.000 0.987 508 I CA -0.834 60.621 61.300 0.259 0.000 1.185 508 I CB 1.960 40.100 38.000 0.233 0.000 1.341 508 I HN 0.271 nan 8.210 nan 0.000 0.455 509 V N 5.251 125.241 119.914 0.126 0.000 2.313 509 V HA 0.753 4.874 4.120 0.001 0.000 0.278 509 V C 0.292 176.414 176.094 0.047 0.000 1.017 509 V CA -0.501 61.813 62.300 0.024 0.000 0.823 509 V CB 0.705 32.318 31.823 -0.349 0.000 1.010 509 V HN 1.064 nan 8.190 nan 0.000 0.443 510 G N 3.894 112.763 108.800 0.115 0.000 3.445 510 G HA2 -0.178 3.783 3.960 0.001 0.000 0.686 510 G HA3 -0.178 3.783 3.960 0.001 0.000 0.686 510 G C -1.106 173.908 174.900 0.191 0.000 1.113 510 G CA -0.766 44.409 45.100 0.125 0.000 0.974 510 G HN 0.818 nan 8.290 nan 0.000 0.492 511 Y N 3.399 123.715 120.300 0.027 0.000 2.850 511 Y HA 0.547 5.098 4.550 0.001 0.000 0.360 511 Y C 1.055 176.964 175.900 0.015 0.000 1.174 511 Y CA 0.194 58.303 58.100 0.016 0.000 1.373 511 Y CB 0.121 38.583 38.460 0.003 0.000 1.487 511 Y HN 0.806 nan 8.280 nan 0.000 0.553 512 G N 1.209 109.957 108.800 -0.087 0.000 2.940 512 G HA2 0.032 3.993 3.960 0.001 0.000 0.164 512 G HA3 0.032 3.993 3.960 0.001 0.000 0.164 512 G C 0.661 175.444 174.900 -0.195 0.000 1.326 512 G CA -0.453 44.577 45.100 -0.117 0.000 1.020 512 G HN 0.327 nan 8.290 nan 0.000 0.586 513 N N -0.567 118.068 118.700 -0.108 0.000 2.084 513 N HA -0.115 4.626 4.740 0.001 0.000 0.190 513 N C 2.170 177.628 175.510 -0.087 0.000 1.030 513 N CA 0.913 53.907 53.050 -0.094 0.000 0.849 513 N CB -0.422 38.046 38.487 -0.032 0.000 1.012 513 N HN 0.241 nan 8.380 nan 0.000 0.423 514 L N 1.272 122.465 121.223 -0.050 0.000 2.017 514 L HA 0.002 4.342 4.340 0.001 0.000 0.208 514 L C 2.174 179.012 176.870 -0.053 0.000 1.073 514 L CA 1.889 56.711 54.840 -0.030 0.000 0.745 514 L CB -1.231 40.828 42.059 0.001 0.000 0.894 514 L HN 0.159 nan 8.230 nan 0.000 0.432 515 G N -0.733 108.033 108.800 -0.056 0.000 2.440 515 G HA2 -0.282 3.679 3.960 0.001 0.000 0.218 515 G HA3 -0.282 3.679 3.960 0.001 0.000 0.218 515 G C 1.717 176.578 174.900 -0.065 0.000 1.154 515 G CA 0.915 46.010 45.100 -0.008 0.000 0.767 515 G HN 0.443 nan 8.290 nan 0.000 0.552 516 R N 0.275 120.596 120.500 -0.299 0.000 2.092 516 R HA 0.044 4.385 4.340 0.001 0.000 0.231 516 R C 2.928 179.176 176.300 -0.087 0.000 1.119 516 R CA 1.191 57.125 56.100 -0.277 0.000 0.970 516 R CB -0.349 29.714 30.300 -0.396 0.000 0.864 516 R HN 0.276 nan 8.270 nan 0.000 0.440 517 S N 0.618 116.268 115.700 -0.084 0.000 2.368 517 S HA -0.113 4.358 4.470 0.001 0.000 0.224 517 S C 2.086 176.649 174.600 -0.062 0.000 1.029 517 S CA 1.373 59.541 58.200 -0.053 0.000 0.988 517 S CB -0.157 63.020 63.200 -0.038 0.000 0.838 517 S HN 0.327 nan 8.310 nan 0.000 0.462 518 V N 1.423 121.286 119.914 -0.085 0.000 2.548 518 V HA -0.100 4.021 4.120 0.001 0.000 0.249 518 V C 2.054 178.104 176.094 -0.074 0.000 1.055 518 V CA 2.205 64.413 62.300 -0.153 0.000 1.065 518 V CB -0.487 31.154 31.823 -0.304 0.000 0.681 518 V HN 0.568 nan 8.190 nan 0.000 0.462 519 E N 0.854 121.062 120.200 0.014 0.000 2.031 519 E HA -0.327 4.024 4.350 0.001 0.000 0.193 519 E C 2.332 178.953 176.600 0.034 0.000 0.994 519 E CA 1.894 58.336 56.400 0.069 0.000 0.800 519 E CB -0.373 29.430 29.700 0.173 0.000 0.752 519 E HN 0.761 nan 8.360 nan 0.000 0.447 520 K N -0.029 120.384 120.400 0.022 0.000 2.103 520 K HA -0.161 4.160 4.320 0.001 0.000 0.207 520 K C 1.987 178.583 176.600 -0.006 0.000 1.048 520 K CA 1.178 57.471 56.287 0.010 0.000 0.930 520 K CB -0.025 32.476 32.500 0.002 0.000 0.716 520 K HN 0.150 nan 8.250 nan 0.000 0.444 521 L N 1.278 122.484 121.223 -0.028 0.000 2.313 521 L HA 0.067 4.408 4.340 0.001 0.000 0.214 521 L C 1.958 178.806 176.870 -0.036 0.000 1.119 521 L CA 1.056 55.872 54.840 -0.041 0.000 0.809 521 L CB -0.365 41.651 42.059 -0.071 0.000 0.933 521 L HN 0.246 nan 8.230 nan 0.000 0.449 522 I N -0.484 120.070 120.570 -0.026 0.000 2.454 522 I HA -0.263 3.908 4.170 0.001 0.000 0.254 522 I C 2.409 178.534 176.117 0.013 0.000 1.156 522 I CA 0.951 62.253 61.300 0.004 0.000 1.433 522 I CB -0.221 37.804 38.000 0.042 0.000 1.082 522 I HN 0.205 nan 8.210 nan 0.000 0.432 523 A N 0.333 123.158 122.820 0.009 0.000 2.015 523 A HA -0.166 4.155 4.320 0.001 0.000 0.219 523 A C 2.138 179.725 177.584 0.006 0.000 1.163 523 A CA 1.240 53.283 52.037 0.010 0.000 0.646 523 A CB -0.310 18.696 19.000 0.009 0.000 0.806 523 A HN 0.318 nan 8.150 nan 0.000 0.448 524 K N -0.054 120.345 120.400 -0.001 0.000 2.487 524 K HA 0.041 4.362 4.320 0.001 0.000 0.192 524 K C -0.250 176.349 176.600 -0.001 0.000 1.027 524 K CA 0.167 56.452 56.287 -0.003 0.000 1.054 524 K CB 0.155 32.649 32.500 -0.009 0.000 0.824 524 K HN 0.462 nan 8.250 nan 0.000 0.510 525 Q N 0.835 120.637 119.800 0.004 0.000 2.257 525 Q HA 0.129 4.470 4.340 0.001 0.000 0.255 525 Q C -1.753 174.255 176.000 0.012 0.000 0.920 525 Q CA -1.860 53.948 55.803 0.009 0.000 0.927 525 Q CB 1.153 29.903 28.738 0.019 0.000 1.229 525 Q HN 0.006 nan 8.270 nan 0.000 0.433 526 P HA -0.014 nan 4.420 nan 0.000 0.245 526 P C -0.172 177.137 177.300 0.014 0.000 1.206 526 P CA 0.617 63.724 63.100 0.012 0.000 0.781 526 P CB 0.594 32.301 31.700 0.012 0.000 0.994 527 D N -1.369 119.040 120.400 0.015 0.000 2.599 527 D HA 0.191 4.832 4.640 0.001 0.000 0.249 527 D C 0.186 176.489 176.300 0.004 0.000 1.313 527 D CA -0.154 53.853 54.000 0.012 0.000 0.815 527 D CB -0.325 40.484 40.800 0.016 0.000 1.077 527 D HN 0.129 nan 8.370 nan 0.000 0.492 528 M N 0.325 119.935 119.600 0.017 0.000 2.457 528 M HA 0.367 4.848 4.480 0.001 0.000 0.300 528 M C -1.526 174.792 176.300 0.030 0.000 1.141 528 M CA -0.629 54.686 55.300 0.025 0.000 0.901 528 M CB 2.740 35.380 32.600 0.066 0.000 1.687 528 M HN -0.272 nan 8.290 nan 0.000 0.449 529 D N 3.128 123.545 120.400 0.028 0.000 2.492 529 D HA 0.334 4.975 4.640 0.001 0.000 0.248 529 D C -1.094 175.237 176.300 0.052 0.000 1.101 529 D CA -0.311 53.709 54.000 0.033 0.000 0.840 529 D CB 2.507 43.320 40.800 0.022 0.000 1.209 529 D HN 0.516 nan 8.370 nan 0.000 0.524 530 L N 3.445 124.703 121.223 0.058 0.000 2.325 530 L HA 0.048 4.389 4.340 0.001 0.000 0.284 530 L C 1.555 178.460 176.870 0.059 0.000 1.089 530 L CA -0.287 54.596 54.840 0.072 0.000 0.836 530 L CB 0.906 43.002 42.059 0.062 0.000 1.184 530 L HN 0.276 nan 8.230 nan 0.000 0.444 531 V N 2.087 122.045 119.914 0.074 0.000 2.649 531 V HA 0.439 4.560 4.120 0.001 0.000 0.248 531 V C 0.871 177.036 176.094 0.118 0.000 1.054 531 V CA 0.901 63.253 62.300 0.086 0.000 1.073 531 V CB -0.541 31.334 31.823 0.086 0.000 0.699 531 V HN 0.891 nan 8.190 nan 0.000 0.463 532 G N -0.669 108.176 108.800 0.074 0.000 2.315 532 G HA2 0.480 4.441 3.960 0.001 0.000 0.294 532 G HA3 0.480 4.441 3.960 0.001 0.000 0.294 532 G C -1.848 172.983 174.900 -0.114 0.000 1.300 532 G CA -0.617 44.477 45.100 -0.009 0.000 0.843 532 G HN 0.209 nan 8.290 nan 0.000 0.527 533 I N 0.061 120.451 120.570 -0.299 0.000 2.436 533 I HA 0.459 4.630 4.170 0.001 0.000 0.289 533 I C -1.097 174.819 176.117 -0.335 0.000 1.010 533 I CA -0.577 60.578 61.300 -0.241 0.000 1.098 533 I CB 1.981 39.797 38.000 -0.307 0.000 1.266 533 I HN 0.275 nan 8.210 nan 0.000 0.434 534 F N 4.709 124.676 119.950 0.030 0.000 2.361 534 F HA 0.461 4.989 4.527 0.002 0.000 0.364 534 F C 0.610 176.427 175.800 0.028 0.000 1.120 534 F CA -0.093 57.935 58.000 0.047 0.000 1.102 534 F CB 1.454 40.467 39.000 0.022 0.000 1.183 534 F HN 0.325 nan 8.300 nan 0.000 0.476 535 S N 2.522 118.310 115.700 0.147 0.000 2.599 535 S HA 0.519 4.990 4.470 0.001 0.000 0.287 535 S C 0.844 175.514 174.600 0.118 0.000 1.105 535 S CA -0.743 57.525 58.200 0.113 0.000 0.899 535 S CB 1.455 64.680 63.200 0.041 0.000 1.100 535 S HN 0.726 nan 8.310 nan 0.000 0.482 536 R N 0.397 120.962 120.500 0.108 0.000 2.275 536 R HA 0.220 4.561 4.340 0.001 0.000 0.199 536 R C 0.254 176.593 176.300 0.066 0.000 0.989 536 R CA 0.501 56.658 56.100 0.094 0.000 1.016 536 R CB 0.185 30.540 30.300 0.091 0.000 0.918 536 R HN 0.388 nan 8.270 nan 0.000 0.473 537 R N -0.660 119.873 120.500 0.054 0.000 2.474 537 R HA 0.343 4.684 4.340 0.001 0.000 0.295 537 R C 0.453 176.758 176.300 0.007 0.000 0.980 537 R CA -0.192 55.929 56.100 0.034 0.000 0.934 537 R CB 1.475 31.800 30.300 0.041 0.000 1.101 537 R HN 0.004 nan 8.270 nan 0.000 0.469 538 A N 1.642 124.461 122.820 -0.000 0.000 1.935 538 A HA 0.014 4.334 4.320 0.001 0.000 0.214 538 A C 0.587 178.142 177.584 -0.048 0.000 1.178 538 A CA 0.999 53.023 52.037 -0.022 0.000 0.640 538 A CB 0.263 19.257 19.000 -0.010 0.000 0.825 538 A HN 0.578 nan 8.150 nan 0.000 0.447 539 T N 1.376 115.911 114.554 -0.032 0.000 2.770 539 T HA 0.565 4.916 4.350 0.001 0.000 0.297 539 T C -1.063 173.617 174.700 -0.033 0.000 0.997 539 T CA -0.191 61.886 62.100 -0.040 0.000 0.949 539 T CB 0.813 69.669 68.868 -0.021 0.000 0.941 539 T HN 0.027 nan 8.240 nan 0.000 0.457 540 L N 2.803 123.981 121.223 -0.075 0.000 2.342 540 L HA 0.475 4.815 4.340 0.001 0.000 0.271 540 L C 0.291 177.131 176.870 -0.049 0.000 1.008 540 L CA -0.842 53.957 54.840 -0.069 0.000 0.818 540 L CB 1.717 43.632 42.059 -0.241 0.000 1.296 540 L HN 0.499 nan 8.230 nan 0.000 0.427 541 D N 1.165 121.590 120.400 0.042 0.000 2.619 541 D HA 0.319 4.960 4.640 0.001 0.000 0.224 541 D C -0.542 175.788 176.300 0.050 0.000 1.133 541 D CA 0.404 54.433 54.000 0.048 0.000 1.017 541 D CB 0.058 40.906 40.800 0.081 0.000 1.077 541 D HN 0.502 nan 8.370 nan 0.000 0.503 542 T N 0.333 114.862 114.554 -0.042 0.000 2.886 542 T HA 0.171 4.522 4.350 0.001 0.000 0.330 542 T C 0.282 174.922 174.700 -0.100 0.000 1.488 542 T CA -0.709 61.355 62.100 -0.060 0.000 1.054 542 T CB 1.099 69.885 68.868 -0.136 0.000 1.348 542 T HN -0.017 nan 8.240 nan 0.000 0.489 543 K N 1.508 121.863 120.400 -0.075 0.000 2.426 543 K HA 0.122 4.443 4.320 0.001 0.000 0.193 543 K C 0.581 177.114 176.600 -0.112 0.000 1.028 543 K CA 0.236 56.475 56.287 -0.080 0.000 1.047 543 K CB -0.002 32.469 32.500 -0.047 0.000 0.821 543 K HN 0.589 nan 8.250 nan 0.000 0.513 544 T N 3.935 118.407 114.554 -0.137 0.000 2.901 544 T HA 0.136 4.487 4.350 0.001 0.000 0.301 544 T C -2.477 172.061 174.700 -0.269 0.000 1.012 544 T CA -1.124 60.876 62.100 -0.166 0.000 1.135 544 T CB 0.901 69.675 68.868 -0.158 0.000 0.936 544 T HN -0.052 nan 8.240 nan 0.000 0.539 545 P HA 0.162 nan 4.420 nan 0.000 0.264 545 P C -0.916 175.884 177.300 -0.833 0.000 1.193 545 P CA -0.150 62.635 63.100 -0.524 0.000 0.763 545 P CB 0.392 31.833 31.700 -0.431 0.000 0.810 546 V N 4.826 124.204 119.914 -0.894 0.000 2.513 546 V HA 0.511 4.632 4.120 0.001 0.000 0.299 546 V C -0.118 175.348 176.094 -1.047 0.000 1.035 546 V CA -0.228 61.583 62.300 -0.814 0.000 0.889 546 V CB 0.862 32.411 31.823 -0.458 0.000 0.988 546 V HN 0.388 nan 8.190 nan 0.000 0.440 547 F N 0.830 120.547 119.950 -0.389 0.000 2.603 547 F HA 0.466 4.994 4.527 0.001 0.000 0.317 547 F C 0.025 175.773 175.800 -0.086 0.000 1.066 547 F CA -0.982 56.830 58.000 -0.313 0.000 0.941 547 F CB 1.442 40.027 39.000 -0.692 0.000 1.291 547 F HN 0.390 nan 8.300 nan 0.000 0.472 548 D N 0.945 121.507 120.400 0.270 0.000 2.348 548 D HA 0.146 4.787 4.640 0.001 0.000 0.253 548 D C 1.160 177.693 176.300 0.388 0.000 1.161 548 D CA -0.122 54.024 54.000 0.244 0.000 0.876 548 D CB 1.718 42.628 40.800 0.183 0.000 1.160 548 D HN 0.395 nan 8.370 nan 0.000 0.459 549 V N 2.811 122.936 119.914 0.351 0.000 2.660 549 V HA -0.202 3.919 4.120 0.001 0.000 0.257 549 V C 1.994 178.231 176.094 0.238 0.000 1.088 549 V CA 1.783 64.301 62.300 0.363 0.000 1.106 549 V CB -1.352 30.662 31.823 0.319 0.000 0.686 549 V HN 0.556 nan 8.190 nan 0.000 0.481 550 A N 0.016 122.946 122.820 0.183 0.000 2.119 550 A HA -0.058 4.263 4.320 0.001 0.000 0.217 550 A C 1.589 179.215 177.584 0.069 0.000 1.153 550 A CA 1.301 53.399 52.037 0.100 0.000 0.692 550 A CB -0.396 18.655 19.000 0.085 0.000 0.799 550 A HN 0.571 nan 8.150 nan 0.000 0.458 551 D N -0.119 120.370 120.400 0.149 0.000 2.388 551 D HA 0.110 4.751 4.640 0.001 0.000 0.221 551 D C 1.881 178.260 176.300 0.132 0.000 1.133 551 D CA 0.689 54.779 54.000 0.150 0.000 0.831 551 D CB 0.239 41.199 40.800 0.266 0.000 0.962 551 D HN 0.343 nan 8.370 nan 0.000 0.502 552 V N 0.258 120.083 119.914 -0.148 0.000 2.332 552 V HA -0.274 3.846 4.120 0.001 0.000 0.248 552 V C 2.020 177.730 176.094 -0.640 0.000 1.055 552 V CA 1.971 63.938 62.300 -0.556 0.000 1.038 552 V CB -0.781 30.692 31.823 -0.584 0.000 0.651 552 V HN 0.129 nan 8.190 nan 0.000 0.450 553 D N 1.263 121.109 120.400 -0.924 0.000 2.265 553 D HA -0.266 4.374 4.640 0.001 0.000 0.208 553 D C 1.801 177.857 176.300 -0.408 0.000 0.977 553 D CA 1.751 55.140 54.000 -1.019 0.000 0.871 553 D CB -0.455 39.957 40.800 -0.646 0.000 0.925 553 D HN 0.578 nan 8.370 nan 0.000 0.485 554 K N -0.777 119.463 120.400 -0.267 0.000 2.444 554 K HA 0.053 4.374 4.320 0.001 0.000 0.193 554 K C 1.024 177.366 176.600 -0.430 0.000 1.024 554 K CA 0.328 56.450 56.287 -0.276 0.000 1.077 554 K CB 0.215 32.557 32.500 -0.263 0.000 0.833 554 K HN 0.408 nan 8.250 nan 0.000 0.517 555 H N -1.340 117.626 119.070 -0.174 0.000 2.923 555 H HA 0.253 4.809 4.556 0.001 0.000 0.268 555 H C 1.453 176.730 175.328 -0.084 0.000 1.148 555 H CA 0.165 56.142 56.048 -0.118 0.000 1.146 555 H CB 0.866 30.595 29.762 -0.054 0.000 1.607 555 H HN 0.132 nan 8.280 nan 0.000 0.566 556 A N 0.990 123.793 122.820 -0.028 0.000 2.042 556 A HA -0.190 4.131 4.320 0.001 0.000 0.222 556 A C 1.528 179.146 177.584 0.057 0.000 1.167 556 A CA 1.819 53.877 52.037 0.035 0.000 0.649 556 A CB -0.111 18.944 19.000 0.091 0.000 0.809 556 A HN 0.196 nan 8.150 nan 0.000 0.457 557 D N -0.853 119.563 120.400 0.026 0.000 2.369 557 D HA 0.059 4.700 4.640 0.001 0.000 0.211 557 D C 0.079 176.397 176.300 0.030 0.000 1.077 557 D CA 0.229 54.245 54.000 0.027 0.000 0.842 557 D CB 0.205 41.010 40.800 0.009 0.000 0.947 557 D HN 0.389 nan 8.370 nan 0.000 0.509 558 D N -0.110 120.317 120.400 0.044 0.000 2.433 558 D HA 0.080 4.721 4.640 0.001 0.000 0.211 558 D C 0.208 176.545 176.300 0.062 0.000 1.114 558 D CA 0.200 54.232 54.000 0.053 0.000 0.837 558 D CB 1.858 42.699 40.800 0.069 0.000 0.984 558 D HN -0.032 nan 8.370 nan 0.000 0.505 559 V N 1.310 121.263 119.914 0.065 0.000 2.709 559 V HA 0.210 4.331 4.120 0.001 0.000 0.308 559 V C 0.373 176.489 176.094 0.037 0.000 1.062 559 V CA -0.680 61.651 62.300 0.053 0.000 0.901 559 V CB 2.993 34.862 31.823 0.078 0.000 1.003 559 V HN -0.191 nan 8.190 nan 0.000 0.425 560 D N 1.613 122.015 120.400 0.002 0.000 2.259 560 D HA 0.094 4.735 4.640 0.001 0.000 0.216 560 D C 0.399 176.700 176.300 0.000 0.000 0.961 560 D CA 1.289 55.303 54.000 0.023 0.000 0.878 560 D CB 1.515 42.283 40.800 -0.053 0.000 1.009 560 D HN 0.403 nan 8.370 nan 0.000 0.490 561 V N 0.898 120.748 119.914 -0.106 0.000 2.760 561 V HA 0.439 4.559 4.120 0.001 0.000 0.309 561 V C -1.904 173.993 176.094 -0.328 0.000 1.077 561 V CA -0.834 61.337 62.300 -0.214 0.000 0.910 561 V CB 2.397 34.037 31.823 -0.305 0.000 1.008 561 V HN -0.187 nan 8.190 nan 0.000 0.424 562 L N 6.658 127.723 121.223 -0.264 0.000 2.265 562 L HA 0.605 4.946 4.340 0.001 0.000 0.289 562 L C -0.465 176.262 176.870 -0.239 0.000 1.033 562 L CA -0.180 54.534 54.840 -0.210 0.000 0.814 562 L CB 0.913 42.901 42.059 -0.118 0.000 1.203 562 L HN 0.671 nan 8.230 nan 0.000 0.423 563 F N 5.035 124.996 119.950 0.018 0.000 2.404 563 F HA 0.302 4.830 4.527 0.001 0.000 0.359 563 F C 0.392 176.179 175.800 -0.022 0.000 1.134 563 F CA -0.555 57.456 58.000 0.019 0.000 1.160 563 F CB 0.429 39.454 39.000 0.041 0.000 1.186 563 F HN 0.179 nan 8.300 nan 0.000 0.526 564 L N 4.564 125.867 121.223 0.132 0.000 2.342 564 L HA 0.150 4.491 4.340 0.001 0.000 0.285 564 L C -0.062 176.851 176.870 0.070 0.000 1.095 564 L CA -0.254 54.600 54.840 0.024 0.000 0.843 564 L CB 0.330 42.397 42.059 0.014 0.000 1.201 564 L HN 0.801 nan 8.230 nan 0.000 0.445 565 C N 3.462 122.796 119.300 0.055 0.000 2.863 565 C HA 0.229 4.690 4.460 0.001 0.000 0.284 565 C C 0.975 175.991 174.990 0.043 0.000 1.426 565 C CA -0.812 58.240 59.018 0.057 0.000 1.782 565 C CB -0.867 26.913 27.740 0.067 0.000 2.554 565 C HN 0.722 nan 8.230 nan 0.000 0.566 566 M N 0.606 120.230 119.600 0.039 0.000 2.159 566 M HA 0.483 4.964 4.480 0.001 0.000 0.293 566 M C 0.528 176.848 176.300 0.034 0.000 1.186 566 M CA 0.313 55.639 55.300 0.043 0.000 1.073 566 M CB -0.368 32.269 32.600 0.060 0.000 1.419 566 M HN 0.220 nan 8.290 nan 0.000 0.490 567 G N 0.784 109.599 108.800 0.025 0.000 2.380 567 G HA2 0.258 4.219 3.960 0.001 0.000 0.242 567 G HA3 0.258 4.219 3.960 0.001 0.000 0.242 567 G C 0.451 175.369 174.900 0.030 0.000 1.298 567 G CA -0.456 44.649 45.100 0.009 0.000 0.878 567 G HN 0.851 nan 8.290 nan 0.000 0.542 568 S N 2.151 117.885 115.700 0.056 0.000 2.368 568 S HA -0.114 4.357 4.470 0.001 0.000 0.224 568 S C 2.867 177.593 174.600 0.209 0.000 1.029 568 S CA 1.136 59.454 58.200 0.198 0.000 0.988 568 S CB -0.266 63.056 63.200 0.203 0.000 0.838 568 S HN 0.876 nan 8.310 nan 0.000 0.462 569 A N 1.286 124.133 122.820 0.045 0.000 1.903 569 A HA -0.204 4.117 4.320 0.001 0.000 0.219 569 A C 2.238 179.855 177.584 0.054 0.000 1.191 569 A CA 2.624 54.658 52.037 -0.006 0.000 0.638 569 A CB -0.943 17.912 19.000 -0.241 0.000 0.823 569 A HN 0.623 nan 8.150 nan 0.000 0.451 570 T N -3.912 110.657 114.554 0.025 0.000 3.176 570 T HA 0.080 4.431 4.350 0.001 0.000 0.259 570 T C 1.281 175.991 174.700 0.018 0.000 0.978 570 T CA 0.392 62.507 62.100 0.025 0.000 1.050 570 T CB -0.342 68.534 68.868 0.014 0.000 1.136 570 T HN 0.259 nan 8.240 nan 0.000 0.465 571 D N 2.473 122.885 120.400 0.020 0.000 2.087 571 D HA -0.060 4.581 4.640 0.001 0.000 0.192 571 D C 2.186 178.494 176.300 0.014 0.000 0.993 571 D CA 0.855 54.875 54.000 0.033 0.000 0.828 571 D CB -0.380 40.452 40.800 0.052 0.000 0.968 571 D HN 0.168 nan 8.370 nan 0.000 0.448 572 I N 1.374 121.925 120.570 -0.031 0.000 2.091 572 I HA -0.241 3.929 4.170 0.001 0.000 0.240 572 I C -0.490 175.504 176.117 -0.206 0.000 1.046 572 I CA 1.656 62.871 61.300 -0.142 0.000 1.306 572 I CB -2.405 35.399 38.000 -0.326 0.000 1.018 572 I HN -0.003 nan 8.210 nan 0.000 0.404 573 P HA -0.207 nan 4.420 nan 0.000 0.216 573 P C 1.379 178.641 177.300 -0.063 0.000 1.157 573 P CA 2.054 65.049 63.100 -0.176 0.000 0.880 573 P CB -0.056 31.595 31.700 -0.082 0.000 0.791 574 E N -1.208 118.970 120.200 -0.037 0.000 2.216 574 E HA -0.058 4.293 4.350 0.001 0.000 0.192 574 E C 2.008 178.591 176.600 -0.029 0.000 0.973 574 E CA 0.438 56.823 56.400 -0.025 0.000 0.851 574 E CB -0.668 29.023 29.700 -0.014 0.000 0.804 574 E HN 0.283 nan 8.360 nan 0.000 0.477 575 Q N 1.012 120.817 119.800 0.010 0.000 2.134 575 Q HA 0.104 4.445 4.340 0.001 0.000 0.195 575 Q C 2.400 178.436 176.000 0.060 0.000 0.958 575 Q CA 0.867 56.685 55.803 0.025 0.000 0.840 575 Q CB -0.171 28.695 28.738 0.212 0.000 0.918 575 Q HN 0.323 nan 8.270 nan 0.000 0.467 576 A N 2.092 125.018 122.820 0.177 0.000 1.909 576 A HA -0.231 4.090 4.320 0.001 0.000 0.221 576 A C -0.411 177.241 177.584 0.112 0.000 1.223 576 A CA 2.107 54.285 52.037 0.235 0.000 0.658 576 A CB -1.831 17.283 19.000 0.189 0.000 0.831 576 A HN 0.252 nan 8.150 nan 0.000 0.462 577 P HA -0.185 nan 4.420 nan 0.000 0.218 577 P C 1.625 178.834 177.300 -0.153 0.000 1.148 577 P CA 1.569 64.616 63.100 -0.089 0.000 0.822 577 P CB -0.051 31.590 31.700 -0.100 0.000 0.784 578 K N -0.474 119.789 120.400 -0.227 0.000 2.057 578 K HA -0.104 4.217 4.320 0.001 0.000 0.206 578 K C 1.832 178.200 176.600 -0.388 0.000 1.050 578 K CA 1.463 57.532 56.287 -0.362 0.000 0.935 578 K CB -0.660 31.561 32.500 -0.464 0.000 0.715 578 K HN 0.153 nan 8.250 nan 0.000 0.439 579 F N 0.975 120.906 119.950 -0.032 0.000 2.293 579 F HA -0.053 4.475 4.527 0.002 0.000 0.300 579 F C 2.361 178.122 175.800 -0.065 0.000 1.086 579 F CA 0.644 58.663 58.000 0.033 0.000 1.375 579 F CB -0.272 38.747 39.000 0.031 0.000 1.045 579 F HN 0.080 nan 8.300 nan 0.000 0.516 580 A N 0.434 123.268 122.820 0.023 0.000 2.125 580 A HA -0.215 4.106 4.320 0.001 0.000 0.219 580 A C 2.127 179.619 177.584 -0.153 0.000 1.156 580 A CA 1.468 53.477 52.037 -0.047 0.000 0.671 580 A CB -0.820 18.137 19.000 -0.073 0.000 0.794 580 A HN 0.611 nan 8.150 nan 0.000 0.459 581 Q N -2.354 117.233 119.800 -0.355 0.000 2.425 581 Q HA 0.094 4.435 4.340 0.001 0.000 0.204 581 Q C 0.692 176.365 176.000 -0.545 0.000 0.933 581 Q CA 0.602 56.101 55.803 -0.507 0.000 0.939 581 Q CB -0.177 28.140 28.738 -0.702 0.000 1.044 581 Q HN 0.534 nan 8.270 nan 0.000 0.513 582 F N 0.674 120.618 119.950 -0.010 0.000 2.694 582 F HA 0.579 5.107 4.527 0.001 0.000 0.292 582 F C 0.841 176.639 175.800 -0.003 0.000 1.121 582 F CA 0.010 58.004 58.000 -0.010 0.000 1.352 582 F CB 0.941 39.932 39.000 -0.014 0.000 1.107 582 F HN 0.198 nan 8.300 nan 0.000 0.597 583 A N -1.558 121.343 122.820 0.135 0.000 2.456 583 A HA 0.479 4.800 4.320 0.001 0.000 0.294 583 A C -1.278 176.335 177.584 0.047 0.000 1.057 583 A CA -1.079 51.008 52.037 0.083 0.000 0.623 583 A CB -0.196 18.850 19.000 0.077 0.000 1.338 583 A HN -0.074 nan 8.150 nan 0.000 0.464 584 C N 1.680 121.002 119.300 0.036 0.000 2.662 584 C HA 0.611 5.072 4.460 0.001 0.000 0.420 584 C C 1.195 176.182 174.990 -0.005 0.000 1.314 584 C CA 0.791 59.826 59.018 0.027 0.000 1.963 584 C CB -0.412 27.355 27.740 0.044 0.000 2.686 584 C HN 1.025 nan 8.230 nan 0.000 0.609 585 T N 0.031 114.593 114.554 0.013 0.000 2.907 585 T HA 0.759 5.110 4.350 0.001 0.000 0.292 585 T C -1.091 173.635 174.700 0.044 0.000 1.043 585 T CA -0.634 61.471 62.100 0.008 0.000 1.003 585 T CB 1.370 70.267 68.868 0.048 0.000 1.084 585 T HN 0.438 nan 8.240 nan 0.000 0.483 586 V N 2.648 122.604 119.914 0.071 0.000 2.569 586 V HA 0.606 4.727 4.120 0.001 0.000 0.301 586 V C -1.098 175.104 176.094 0.181 0.000 1.044 586 V CA -0.891 61.504 62.300 0.159 0.000 0.874 586 V CB 1.436 33.430 31.823 0.286 0.000 1.002 586 V HN 1.214 nan 8.190 nan 0.000 0.424 587 D N 1.748 122.235 120.400 0.144 0.000 2.493 587 D HA 0.609 5.249 4.640 0.001 0.000 0.239 587 D C 0.372 176.730 176.300 0.096 0.000 1.049 587 D CA -0.265 53.813 54.000 0.130 0.000 1.008 587 D CB 2.110 42.994 40.800 0.140 0.000 1.398 587 D HN 0.494 nan 8.370 nan 0.000 0.513 588 T N -3.315 111.283 114.554 0.074 0.000 3.266 588 T HA 0.157 4.508 4.350 0.001 0.000 0.278 588 T C -0.067 174.632 174.700 -0.003 0.000 1.010 588 T CA -0.684 61.427 62.100 0.019 0.000 0.909 588 T CB -1.247 67.627 68.868 0.010 0.000 1.122 588 T HN 0.462 nan 8.240 nan 0.000 0.536 589 Y N 3.592 123.810 120.300 -0.137 0.000 2.916 589 Y HA -0.023 4.528 4.550 0.001 0.000 0.344 589 Y C 0.765 176.500 175.900 -0.274 0.000 1.282 589 Y CA 0.088 58.052 58.100 -0.227 0.000 1.604 589 Y CB 0.556 38.788 38.460 -0.379 0.000 1.207 589 Y HN 0.435 nan 8.280 nan 0.000 0.561 590 D N 2.324 122.367 120.400 -0.594 0.000 2.431 590 D HA -0.039 4.602 4.640 0.001 0.000 0.213 590 D C -0.260 175.497 176.300 -0.904 0.000 1.130 590 D CA -0.131 53.441 54.000 -0.713 0.000 0.834 590 D CB -0.234 40.276 40.800 -0.483 0.000 0.985 590 D HN 0.315 nan 8.370 nan 0.000 0.504 591 N N 1.283 119.280 118.700 -1.172 0.000 2.605 591 N HA -0.034 4.707 4.740 0.001 0.000 0.258 591 N C 0.831 175.966 175.510 -0.625 0.000 1.156 591 N CA 0.002 52.536 53.050 -0.860 0.000 1.008 591 N CB -0.144 37.898 38.487 -0.742 0.000 1.354 591 N HN 0.182 nan 8.380 nan 0.000 0.509 592 H N 2.278 121.111 119.070 -0.395 0.000 2.321 592 H HA -0.155 4.402 4.556 0.001 0.000 0.295 592 H C 1.002 176.239 175.328 -0.151 0.000 1.102 592 H CA 1.543 57.455 56.048 -0.227 0.000 1.266 592 H CB 0.343 30.011 29.762 -0.156 0.000 1.363 592 H HN 0.528 nan 8.280 nan 0.000 0.492 593 R N 0.368 120.853 120.500 -0.025 0.000 2.328 593 R HA -0.088 4.253 4.340 0.001 0.000 0.207 593 R C 0.912 177.204 176.300 -0.013 0.000 1.056 593 R CA 0.932 57.020 56.100 -0.019 0.000 1.016 593 R CB 0.067 30.348 30.300 -0.032 0.000 0.872 593 R HN 0.316 nan 8.270 nan 0.000 0.471 594 D N -0.272 120.108 120.400 -0.033 0.000 2.469 594 D HA 0.133 4.774 4.640 0.001 0.000 0.213 594 D C 1.504 177.894 176.300 0.150 0.000 1.135 594 D CA -0.067 53.971 54.000 0.063 0.000 0.834 594 D CB 0.359 41.231 40.800 0.119 0.000 1.009 594 D HN 0.009 nan 8.370 nan 0.000 0.507 595 I N 1.331 121.943 120.570 0.070 0.000 2.163 595 I HA -0.171 4.000 4.170 0.001 0.000 0.243 595 I C -0.651 175.547 176.117 0.135 0.000 1.085 595 I CA 1.203 62.583 61.300 0.134 0.000 1.347 595 I CB -1.076 36.940 38.000 0.026 0.000 1.044 595 I HN 0.066 nan 8.210 nan 0.000 0.408 596 P HA -0.201 nan 4.420 nan 0.000 0.216 596 P C 1.623 178.948 177.300 0.042 0.000 1.153 596 P CA 1.440 64.566 63.100 0.043 0.000 0.858 596 P CB -0.148 31.569 31.700 0.027 0.000 0.789 597 R N -1.078 119.463 120.500 0.068 0.000 2.066 597 R HA -0.203 4.138 4.340 0.001 0.000 0.232 597 R C 2.345 178.686 176.300 0.069 0.000 1.131 597 R CA 1.642 57.776 56.100 0.057 0.000 0.955 597 R CB -0.950 29.390 30.300 0.068 0.000 0.851 597 R HN 0.207 nan 8.270 nan 0.000 0.432 598 H N 0.729 119.814 119.070 0.026 0.000 2.319 598 H HA -0.164 4.393 4.556 0.001 0.000 0.297 598 H C 2.208 177.514 175.328 -0.037 0.000 1.097 598 H CA 2.536 58.575 56.048 -0.015 0.000 1.285 598 H CB -0.183 29.611 29.762 0.053 0.000 1.368 598 H HN 0.164 nan 8.280 nan 0.000 0.495 599 R N 0.002 120.447 120.500 -0.092 0.000 2.083 599 R HA -0.163 4.177 4.340 0.001 0.000 0.237 599 R C 2.502 178.693 176.300 -0.181 0.000 1.137 599 R CA 1.939 57.935 56.100 -0.174 0.000 0.951 599 R CB -0.194 30.061 30.300 -0.074 0.000 0.851 599 R HN 0.485 nan 8.270 nan 0.000 0.434 600 Q N -0.205 119.527 119.800 -0.114 0.000 2.084 600 Q HA -0.141 4.200 4.340 0.001 0.000 0.202 600 Q C 2.157 178.082 176.000 -0.125 0.000 0.978 600 Q CA 1.917 57.656 55.803 -0.107 0.000 0.844 600 Q CB 0.081 28.780 28.738 -0.064 0.000 0.898 600 Q HN 0.292 nan 8.270 nan 0.000 0.426 601 V N 0.693 120.531 119.914 -0.126 0.000 2.307 601 V HA -0.270 3.851 4.120 0.001 0.000 0.245 601 V C 2.314 178.302 176.094 -0.176 0.000 1.045 601 V CA 1.317 63.540 62.300 -0.128 0.000 1.024 601 V CB -0.367 31.398 31.823 -0.095 0.000 0.651 601 V HN 0.410 nan 8.190 nan 0.000 0.449 602 M N 0.001 119.441 119.600 -0.267 0.000 2.229 602 M HA -0.127 4.354 4.480 0.001 0.000 0.264 602 M C 2.035 178.206 176.300 -0.214 0.000 1.063 602 M CA 1.574 56.710 55.300 -0.274 0.000 1.114 602 M CB -1.769 30.585 32.600 -0.409 0.000 1.387 602 M HN 0.470 nan 8.290 nan 0.000 0.420 603 N N 0.660 119.229 118.700 -0.219 0.000 2.142 603 N HA -0.150 4.591 4.740 0.001 0.000 0.186 603 N C 1.568 176.979 175.510 -0.165 0.000 1.023 603 N CA 1.468 54.388 53.050 -0.216 0.000 0.852 603 N CB 0.050 38.401 38.487 -0.227 0.000 0.998 603 N HN 0.397 nan 8.380 nan 0.000 0.424 604 E N -0.446 119.669 120.200 -0.141 0.000 2.077 604 E HA -0.139 4.212 4.350 0.001 0.000 0.193 604 E C 1.895 178.426 176.600 -0.116 0.000 0.989 604 E CA 1.094 57.425 56.400 -0.115 0.000 0.800 604 E CB -0.189 29.451 29.700 -0.100 0.000 0.746 604 E HN 0.510 nan 8.360 nan 0.000 0.452 605 A N 1.392 124.134 122.820 -0.129 0.000 1.873 605 A HA -0.097 4.224 4.320 0.001 0.000 0.215 605 A C 2.375 179.882 177.584 -0.129 0.000 1.186 605 A CA 1.708 53.663 52.037 -0.137 0.000 0.616 605 A CB -0.669 18.242 19.000 -0.148 0.000 0.823 605 A HN 0.299 nan 8.150 nan 0.000 0.442 606 A N -1.026 121.721 122.820 -0.121 0.000 1.902 606 A HA -0.077 4.244 4.320 0.001 0.000 0.217 606 A C 2.311 179.848 177.584 -0.079 0.000 1.181 606 A CA 2.314 54.295 52.037 -0.094 0.000 0.623 606 A CB -1.324 17.624 19.000 -0.087 0.000 0.818 606 A HN 0.429 nan 8.150 nan 0.000 0.443 607 T N 0.392 114.890 114.554 -0.092 0.000 2.708 607 T HA -0.052 4.299 4.350 0.001 0.000 0.266 607 T C 2.227 176.889 174.700 -0.062 0.000 1.037 607 T CA 1.682 63.739 62.100 -0.072 0.000 1.146 607 T CB -0.488 68.329 68.868 -0.084 0.000 0.865 607 T HN 0.603 nan 8.240 nan 0.000 0.435 608 A N 1.367 124.142 122.820 -0.076 0.000 1.902 608 A HA 0.150 4.471 4.320 0.001 0.000 0.217 608 A C 2.511 180.053 177.584 -0.070 0.000 1.181 608 A CA 1.811 53.805 52.037 -0.072 0.000 0.623 608 A CB -0.923 18.026 19.000 -0.085 0.000 0.818 608 A HN 0.521 nan 8.150 nan 0.000 0.443 609 A N -2.069 120.701 122.820 -0.084 0.000 2.169 609 A HA 0.405 4.726 4.320 0.001 0.000 0.212 609 A C 1.813 179.369 177.584 -0.045 0.000 1.153 609 A CA 1.245 53.234 52.037 -0.079 0.000 0.756 609 A CB -0.860 18.068 19.000 -0.119 0.000 0.813 609 A HN 1.957 nan 8.150 nan 0.000 0.471 610 G N -0.583 108.195 108.800 -0.036 0.000 2.147 610 G HA2 -0.226 3.735 3.960 0.001 0.000 0.244 610 G HA3 -0.226 3.735 3.960 0.001 0.000 0.244 610 G C -0.133 174.767 174.900 -0.001 0.000 1.005 610 G CA 0.256 45.348 45.100 -0.015 0.000 0.713 610 G HN 0.511 nan 8.290 nan 0.000 0.515 611 N N -1.209 117.489 118.700 -0.004 0.000 2.518 611 N HA 0.673 5.414 4.740 0.001 0.000 0.284 611 N C -0.273 175.265 175.510 0.047 0.000 1.230 611 N CA -0.437 52.623 53.050 0.017 0.000 0.941 611 N CB 1.887 40.378 38.487 0.008 0.000 1.219 611 N HN 0.058 nan 8.380 nan 0.000 0.560 612 V N 0.502 120.462 119.914 0.076 0.000 2.417 612 V HA 0.622 4.743 4.120 0.001 0.000 0.291 612 V C -0.346 175.820 176.094 0.120 0.000 1.024 612 V CA -0.811 61.581 62.300 0.155 0.000 0.861 612 V CB 1.112 33.036 31.823 0.168 0.000 0.985 612 V HN 0.787 nan 8.190 nan 0.000 0.436 613 A N 6.207 129.096 122.820 0.116 0.000 2.273 613 A HA 0.743 5.063 4.320 0.001 0.000 0.315 613 A C -0.878 176.777 177.584 0.118 0.000 1.256 613 A CA -0.485 51.591 52.037 0.065 0.000 0.851 613 A CB 0.702 19.685 19.000 -0.028 0.000 1.172 613 A HN 0.644 nan 8.150 nan 0.000 0.508 614 L N 4.619 125.913 121.223 0.118 0.000 2.255 614 L HA 0.427 4.768 4.340 0.001 0.000 0.289 614 L C 0.088 176.993 176.870 0.058 0.000 1.046 614 L CA -0.069 54.836 54.840 0.109 0.000 0.816 614 L CB 0.905 43.038 42.059 0.123 0.000 1.197 614 L HN 0.642 nan 8.230 nan 0.000 0.427 615 V N 1.260 121.198 119.914 0.039 0.000 2.612 615 V HA 0.604 4.725 4.120 0.001 0.000 0.301 615 V C 0.678 176.796 176.094 0.039 0.000 1.046 615 V CA -0.612 61.742 62.300 0.090 0.000 0.946 615 V CB 1.645 33.541 31.823 0.122 0.000 1.003 615 V HN 0.866 nan 8.190 nan 0.000 0.459 616 S N 1.375 117.122 115.700 0.080 0.000 3.711 616 S HA -0.155 4.316 4.470 0.001 0.000 0.374 616 S C 0.528 175.054 174.600 -0.123 0.000 0.969 616 S CA 0.997 59.185 58.200 -0.020 0.000 1.198 616 S CB -2.033 61.148 63.200 -0.031 0.000 0.903 616 S HN 1.848 nan 8.310 nan 0.000 0.493 617 T N -1.250 113.222 114.554 -0.137 0.000 2.852 617 T HA 0.832 5.183 4.350 0.001 0.000 0.281 617 T C 0.993 175.661 174.700 -0.053 0.000 0.993 617 T CA 0.319 62.288 62.100 -0.217 0.000 0.933 617 T CB 1.876 70.584 68.868 -0.266 0.000 1.187 617 T HN 1.780 nan 8.240 nan 0.000 0.559 618 G N -0.249 108.591 108.800 0.066 0.000 2.295 618 G HA2 -0.078 3.883 3.960 0.001 0.000 0.195 618 G HA3 -0.078 3.883 3.960 0.001 0.000 0.195 618 G C 0.141 175.220 174.900 0.298 0.000 1.269 618 G CA 0.099 45.289 45.100 0.150 0.000 1.170 618 G HN 1.135 nan 8.290 nan 0.000 0.511 619 W N -0.381 120.984 121.300 0.107 0.000 2.915 619 W HA 0.561 5.222 4.660 0.002 0.000 0.276 619 W C -0.226 176.223 176.519 -0.117 0.000 1.215 619 W CA 1.185 58.575 57.345 0.076 0.000 1.514 619 W CB 0.664 30.153 29.460 0.049 0.000 1.017 619 W HN 0.535 nan 8.180 nan 0.000 0.598 620 D N 1.619 121.724 120.400 -0.492 0.000 2.266 620 D HA 0.177 4.818 4.640 0.001 0.000 0.218 620 D C -2.713 173.342 176.300 -0.407 0.000 1.311 620 D CA -0.963 52.832 54.000 -0.343 0.000 0.918 620 D CB 1.689 42.287 40.800 -0.337 0.000 1.530 620 D HN -0.282 nan 8.370 nan 0.000 0.514 621 P HA 0.484 nan 4.420 nan 0.000 0.270 621 P C 0.623 177.889 177.300 -0.056 0.000 1.223 621 P CA 0.464 63.513 63.100 -0.084 0.000 0.785 621 P CB 1.407 32.989 31.700 -0.196 0.000 0.923 622 G N 0.854 109.681 108.800 0.046 0.000 2.055 622 G HA2 -0.181 3.780 3.960 0.001 0.000 0.160 622 G HA3 -0.181 3.780 3.960 0.001 0.000 0.160 622 G C 0.854 175.899 174.900 0.242 0.000 1.087 622 G CA 0.097 45.252 45.100 0.092 0.000 1.269 622 G HN 0.334 nan 8.290 nan 0.000 0.461 623 M N 0.504 120.331 119.600 0.379 0.000 2.082 623 M HA 0.136 4.617 4.480 0.001 0.000 0.258 623 M C 2.489 179.036 176.300 0.411 0.000 1.069 623 M CA 1.722 57.283 55.300 0.435 0.000 1.102 623 M CB -1.713 31.276 32.600 0.647 0.000 1.336 623 M HN 0.427 nan 8.290 nan 0.000 0.404 624 F N 0.658 120.761 119.950 0.255 0.000 2.171 624 F HA -0.221 4.306 4.527 0.001 0.000 0.300 624 F C 2.530 178.389 175.800 0.100 0.000 1.090 624 F CA 0.839 58.958 58.000 0.199 0.000 1.293 624 F CB -0.265 38.934 39.000 0.331 0.000 1.013 624 F HN 0.213 nan 8.300 nan 0.000 0.486 625 S N 0.770 116.650 115.700 0.301 0.000 2.382 625 S HA -0.174 4.297 4.470 0.001 0.000 0.228 625 S C 1.818 176.473 174.600 0.090 0.000 1.027 625 S CA 1.111 59.410 58.200 0.164 0.000 0.991 625 S CB -0.516 62.762 63.200 0.130 0.000 0.823 625 S HN 0.306 nan 8.310 nan 0.000 0.469 626 I N 2.431 123.066 120.570 0.108 0.000 2.202 626 I HA -0.189 3.982 4.170 0.001 0.000 0.242 626 I C 2.664 178.842 176.117 0.102 0.000 1.091 626 I CA 1.135 62.485 61.300 0.082 0.000 1.368 626 I CB -0.426 37.678 38.000 0.174 0.000 1.058 626 I HN 0.387 nan 8.210 nan 0.000 0.410 627 N N 1.240 119.955 118.700 0.025 0.000 2.188 627 N HA -0.187 4.554 4.740 0.001 0.000 0.184 627 N C 2.079 177.590 175.510 0.001 0.000 1.018 627 N CA 1.139 54.168 53.050 -0.034 0.000 0.858 627 N CB 0.062 38.345 38.487 -0.341 0.000 0.989 627 N HN 0.293 nan 8.380 nan 0.000 0.426 628 R N 0.216 120.708 120.500 -0.014 0.000 2.083 628 R HA -0.078 4.263 4.340 0.001 0.000 0.237 628 R C 2.305 178.575 176.300 -0.049 0.000 1.137 628 R CA 1.348 57.428 56.100 -0.033 0.000 0.951 628 R CB -0.199 30.096 30.300 -0.008 0.000 0.851 628 R HN 0.104 nan 8.270 nan 0.000 0.434 629 V N -0.337 119.552 119.914 -0.041 0.000 2.379 629 V HA -0.237 3.884 4.120 0.001 0.000 0.245 629 V C 1.785 177.838 176.094 -0.068 0.000 1.044 629 V CA 1.568 63.819 62.300 -0.082 0.000 1.036 629 V CB -0.542 31.206 31.823 -0.125 0.000 0.664 629 V HN 0.329 nan 8.190 nan 0.000 0.453 630 Y N 0.445 120.714 120.300 -0.052 0.000 2.114 630 Y HA -0.226 4.324 4.550 0.001 0.000 0.284 630 Y C 2.595 178.450 175.900 -0.075 0.000 1.143 630 Y CA 1.420 59.491 58.100 -0.048 0.000 1.135 630 Y CB -0.385 38.053 38.460 -0.037 0.000 0.980 630 Y HN 0.216 nan 8.280 nan 0.000 0.499 631 A N -0.157 122.710 122.820 0.078 0.000 1.933 631 A HA -0.160 4.161 4.320 0.001 0.000 0.218 631 A C 2.287 179.775 177.584 -0.160 0.000 1.175 631 A CA 1.700 53.721 52.037 -0.027 0.000 0.628 631 A CB -1.100 17.880 19.000 -0.034 0.000 0.814 631 A HN 0.448 nan 8.150 nan 0.000 0.444 632 A N -0.466 122.189 122.820 -0.274 0.000 1.968 632 A HA 0.319 4.640 4.320 0.001 0.000 0.217 632 A C 2.406 179.834 177.584 -0.260 0.000 1.169 632 A CA 1.596 53.264 52.037 -0.615 0.000 0.638 632 A CB -0.729 17.942 19.000 -0.548 0.000 0.812 632 A HN 0.915 nan 8.150 nan 0.000 0.446 633 A N -0.541 122.222 122.820 -0.096 0.000 1.897 633 A HA 0.084 4.405 4.320 0.001 0.000 0.215 633 A C 2.193 179.784 177.584 0.010 0.000 1.181 633 A CA 1.617 53.646 52.037 -0.014 0.000 0.620 633 A CB -0.727 18.276 19.000 0.003 0.000 0.821 633 A HN 0.304 nan 8.150 nan 0.000 0.443 634 V N 0.060 119.978 119.914 0.008 0.000 2.283 634 V HA -0.077 4.044 4.120 0.001 0.000 0.243 634 V C 1.214 177.310 176.094 0.003 0.000 1.039 634 V CA 1.032 63.337 62.300 0.008 0.000 1.016 634 V CB -0.590 31.235 31.823 0.004 0.000 0.650 634 V HN 0.466 nan 8.190 nan 0.000 0.449 635 L N 0.849 122.073 121.223 0.001 0.000 2.375 635 L HA 0.314 4.655 4.340 0.001 0.000 0.276 635 L C 1.568 178.538 176.870 0.166 0.000 1.162 635 L CA -0.080 54.797 54.840 0.061 0.000 0.991 635 L CB 0.373 42.480 42.059 0.080 0.000 1.315 635 L HN 0.250 nan 8.230 nan 0.000 0.431 636 A N 3.059 125.959 122.820 0.132 0.000 1.863 636 A HA -0.205 4.116 4.320 0.001 0.000 0.218 636 A C 1.087 178.778 177.584 0.179 0.000 1.233 636 A CA 1.351 53.478 52.037 0.149 0.000 0.655 636 A CB -0.270 18.778 19.000 0.081 0.000 0.839 636 A HN 0.666 nan 8.150 nan 0.000 0.454 637 E N 0.303 120.570 120.200 0.112 0.000 2.105 637 E HA 0.412 4.762 4.350 0.001 0.000 0.285 637 E C -0.766 175.893 176.600 0.099 0.000 1.055 637 E CA -0.085 56.339 56.400 0.040 0.000 0.843 637 E CB 0.322 30.047 29.700 0.043 0.000 1.067 637 E HN 0.809 nan 8.360 nan 0.000 0.398 638 H N 0.781 119.866 119.070 0.025 0.000 3.017 638 H HA 0.425 4.982 4.556 0.002 0.000 0.346 638 H C -1.153 174.179 175.328 0.006 0.000 1.286 638 H CA -1.021 55.042 56.048 0.025 0.000 1.120 638 H CB 1.057 30.831 29.762 0.020 0.000 1.860 638 H HN 0.206 nan 8.280 nan 0.000 0.542 639 Q N 0.923 120.818 119.800 0.159 0.000 2.337 639 Q HA 0.304 4.645 4.340 0.001 0.000 0.270 639 Q C -1.470 174.589 176.000 0.099 0.000 1.043 639 Q CA -0.889 54.962 55.803 0.080 0.000 0.794 639 Q CB 3.014 31.820 28.738 0.114 0.000 1.281 639 Q HN 0.704 nan 8.270 nan 0.000 0.446 640 Q N 1.957 121.695 119.800 -0.103 0.000 2.331 640 Q HA 0.470 4.811 4.340 0.001 0.000 0.272 640 Q C -1.825 173.844 176.000 -0.552 0.000 1.062 640 Q CA -0.518 55.194 55.803 -0.153 0.000 0.806 640 Q CB 1.717 30.430 28.738 -0.042 0.000 1.312 640 Q HN 0.728 nan 8.270 nan 0.000 0.431 641 H N -0.031 119.010 119.070 -0.049 0.000 2.996 641 H HA 0.531 5.088 4.556 0.001 0.000 0.368 641 H C -1.124 174.032 175.328 -0.286 0.000 1.185 641 H CA -0.541 55.384 56.048 -0.205 0.000 1.160 641 H CB 2.320 31.982 29.762 -0.165 0.000 1.820 641 H HN 0.632 nan 8.280 nan 0.000 0.547 642 T N 0.425 114.706 114.554 -0.455 0.000 2.893 642 T HA 0.741 5.092 4.350 0.001 0.000 0.291 642 T C -1.490 172.695 174.700 -0.858 0.000 1.028 642 T CA -0.670 61.156 62.100 -0.456 0.000 0.995 642 T CB 0.814 69.479 68.868 -0.337 0.000 1.051 642 T HN 0.306 nan 8.240 nan 0.000 0.470 643 F N 1.802 121.641 119.950 -0.184 0.000 2.569 643 F HA 0.685 5.213 4.527 0.001 0.000 0.312 643 F C -0.622 175.281 175.800 0.172 0.000 1.109 643 F CA -1.062 56.930 58.000 -0.014 0.000 0.919 643 F CB 1.864 40.901 39.000 0.062 0.000 1.211 643 F HN 0.509 nan 8.300 nan 0.000 0.446 644 W N 1.849 123.642 121.300 0.821 0.000 2.632 644 W HA 0.655 5.316 4.660 0.001 0.000 0.328 644 W C 0.265 177.187 176.519 0.671 0.000 1.044 644 W CA -1.352 56.347 57.345 0.590 0.000 1.225 644 W CB 1.431 31.049 29.460 0.263 0.000 1.396 644 W HN 0.880 nan 8.180 nan 0.000 0.499 645 G N 2.838 112.172 108.800 0.890 0.000 2.592 645 G HA2 -0.111 3.850 3.960 0.001 0.000 0.684 645 G HA3 -0.111 3.850 3.960 0.001 0.000 0.684 645 G C -3.179 171.971 174.900 0.417 0.000 1.291 645 G CA -1.448 44.057 45.100 0.674 0.000 0.891 645 G HN 0.202 nan 8.290 nan 0.000 0.544 646 P HA 0.561 nan 4.420 nan 0.000 0.276 646 P C 0.540 177.931 177.300 0.151 0.000 1.235 646 P CA 0.975 64.200 63.100 0.208 0.000 0.772 646 P CB 1.278 33.040 31.700 0.102 0.000 0.871 647 G N 1.960 110.765 108.800 0.008 0.000 2.441 647 G HA2 0.387 4.348 3.960 0.001 0.000 0.294 647 G HA3 0.387 4.348 3.960 0.001 0.000 0.294 647 G C -2.096 172.582 174.900 -0.371 0.000 1.393 647 G CA -0.581 44.354 45.100 -0.275 0.000 0.796 647 G HN 0.545 nan 8.290 nan 0.000 0.494 648 L N 1.627 122.701 121.223 -0.248 0.000 2.265 648 L HA 0.696 5.037 4.340 0.001 0.000 0.288 648 L C 0.315 177.156 176.870 -0.048 0.000 1.058 648 L CA -0.290 54.474 54.840 -0.127 0.000 0.809 648 L CB 0.922 42.978 42.059 -0.005 0.000 1.179 648 L HN 0.518 nan 8.230 nan 0.000 0.429 649 S N 4.309 120.004 115.700 -0.008 0.000 2.410 649 S HA 0.246 4.716 4.470 0.001 0.000 0.304 649 S C 0.939 175.601 174.600 0.104 0.000 1.095 649 S CA -0.425 57.873 58.200 0.163 0.000 1.089 649 S CB 0.773 64.051 63.200 0.131 0.000 0.968 649 S HN 0.786 nan 8.310 nan 0.000 0.480 650 Q N 3.543 123.409 119.800 0.111 0.000 2.084 650 Q HA -0.057 4.284 4.340 0.001 0.000 0.202 650 Q C 2.203 178.202 176.000 -0.000 0.000 0.978 650 Q CA 1.591 57.424 55.803 0.051 0.000 0.844 650 Q CB -0.411 28.364 28.738 0.061 0.000 0.898 650 Q HN 0.921 nan 8.270 nan 0.000 0.426 651 G N 0.439 109.228 108.800 -0.019 0.000 2.421 651 G HA2 -0.255 3.706 3.960 0.001 0.000 0.216 651 G HA3 -0.255 3.706 3.960 0.001 0.000 0.216 651 G C 1.126 175.866 174.900 -0.266 0.000 1.171 651 G CA 0.765 45.795 45.100 -0.116 0.000 0.775 651 G HN 0.384 nan 8.290 nan 0.000 0.543 652 H N 0.386 119.376 119.070 -0.133 0.000 2.428 652 H HA 0.023 4.580 4.556 0.001 0.000 0.296 652 H C 2.936 178.233 175.328 -0.051 0.000 1.062 652 H CA 1.280 57.243 56.048 -0.142 0.000 1.350 652 H CB 0.113 29.790 29.762 -0.143 0.000 1.403 652 H HN 0.318 nan 8.280 nan 0.000 0.533 653 S N 0.461 116.194 115.700 0.055 0.000 2.368 653 S HA -0.144 4.327 4.470 0.001 0.000 0.224 653 S C 1.863 176.453 174.600 -0.017 0.000 1.029 653 S CA 1.416 59.628 58.200 0.021 0.000 0.988 653 S CB -0.147 63.052 63.200 -0.001 0.000 0.838 653 S HN 0.504 nan 8.310 nan 0.000 0.462 654 D N 1.581 121.945 120.400 -0.061 0.000 2.144 654 D HA -0.016 4.625 4.640 0.001 0.000 0.200 654 D C 1.929 178.156 176.300 -0.122 0.000 0.978 654 D CA 1.153 55.105 54.000 -0.081 0.000 0.833 654 D CB -0.267 40.481 40.800 -0.088 0.000 0.961 654 D HN 0.297 nan 8.370 nan 0.000 0.470 655 A N 0.186 122.874 122.820 -0.219 0.000 1.933 655 A HA -0.092 4.229 4.320 0.001 0.000 0.218 655 A C 2.377 179.912 177.584 -0.082 0.000 1.175 655 A CA 1.120 53.006 52.037 -0.252 0.000 0.628 655 A CB -0.843 17.834 19.000 -0.539 0.000 0.814 655 A HN 0.389 nan 8.150 nan 0.000 0.444 656 L N -1.193 120.019 121.223 -0.019 0.000 2.093 656 L HA -0.152 4.189 4.340 0.001 0.000 0.208 656 L C 2.703 179.550 176.870 -0.039 0.000 1.085 656 L CA 1.293 56.117 54.840 -0.026 0.000 0.755 656 L CB -0.423 41.622 42.059 -0.024 0.000 0.904 656 L HN 0.345 nan 8.230 nan 0.000 0.435 657 R N -0.429 120.049 120.500 -0.037 0.000 2.235 657 R HA -0.027 4.314 4.340 0.001 0.000 0.213 657 R C 1.799 178.082 176.300 -0.029 0.000 1.059 657 R CA 0.333 56.413 56.100 -0.033 0.000 0.997 657 R CB -0.063 30.221 30.300 -0.027 0.000 0.884 657 R HN 0.205 nan 8.270 nan 0.000 0.462 658 R N 0.617 121.096 120.500 -0.035 0.000 2.313 658 R HA 0.157 4.498 4.340 0.001 0.000 0.199 658 R C 0.415 176.705 176.300 -0.016 0.000 0.958 658 R CA 0.281 56.366 56.100 -0.026 0.000 1.047 658 R CB -0.169 30.109 30.300 -0.035 0.000 0.955 658 R HN 0.205 nan 8.270 nan 0.000 0.481 659 I N 4.671 125.230 120.570 -0.017 0.000 2.337 659 I HA 0.120 4.290 4.170 0.001 0.000 0.291 659 I C -1.853 174.263 176.117 -0.001 0.000 1.046 659 I CA -2.083 59.212 61.300 -0.008 0.000 1.324 659 I CB 1.164 39.156 38.000 -0.014 0.000 1.409 659 I HN -0.269 nan 8.210 nan 0.000 0.494 660 P HA -0.010 nan 4.420 nan 0.000 0.262 660 P C 0.780 178.087 177.300 0.010 0.000 1.182 660 P CA 0.726 63.829 63.100 0.005 0.000 0.761 660 P CB 0.896 32.600 31.700 0.005 0.000 0.795 661 G N 1.734 110.539 108.800 0.008 0.000 2.254 661 G HA2 -0.213 3.748 3.960 0.001 0.000 0.225 661 G HA3 -0.213 3.748 3.960 0.001 0.000 0.225 661 G C -0.038 174.876 174.900 0.025 0.000 1.003 661 G CA -0.153 44.957 45.100 0.016 0.000 0.622 661 G HN 0.547 nan 8.290 nan 0.000 0.507 662 V N 2.133 122.057 119.914 0.017 0.000 2.439 662 V HA 0.303 4.423 4.120 0.001 0.000 0.271 662 V C 1.376 177.452 176.094 -0.030 0.000 1.040 662 V CA 1.008 63.310 62.300 0.004 0.000 1.002 662 V CB 1.285 33.100 31.823 -0.012 0.000 1.000 662 V HN 0.538 nan 8.190 nan 0.000 0.477 663 Q N 3.344 123.112 119.800 -0.052 0.000 2.134 663 Q HA 0.192 4.533 4.340 0.001 0.000 0.195 663 Q C 0.158 176.071 176.000 -0.145 0.000 0.958 663 Q CA 0.870 56.626 55.803 -0.079 0.000 0.840 663 Q CB 0.407 29.102 28.738 -0.072 0.000 0.918 663 Q HN 0.603 nan 8.270 nan 0.000 0.467 664 K N -0.519 119.722 120.400 -0.264 0.000 2.513 664 K HA 0.715 5.036 4.320 0.001 0.000 0.251 664 K C -1.769 174.548 176.600 -0.471 0.000 0.939 664 K CA -0.451 55.555 56.287 -0.468 0.000 0.793 664 K CB 2.429 34.359 32.500 -0.951 0.000 1.241 664 K HN 0.083 nan 8.250 nan 0.000 0.431 665 A N 1.659 124.363 122.820 -0.193 0.000 2.572 665 A HA 0.839 5.160 4.320 0.001 0.000 0.295 665 A C -1.698 175.985 177.584 0.165 0.000 1.072 665 A CA -0.691 51.346 52.037 -0.001 0.000 0.691 665 A CB 1.951 20.924 19.000 -0.046 0.000 1.291 665 A HN 0.368 nan 8.150 nan 0.000 0.404 666 V N 1.146 121.154 119.914 0.156 0.000 3.048 666 V HA 0.626 4.747 4.120 0.001 0.000 0.303 666 V C -1.410 174.610 176.094 -0.124 0.000 1.214 666 V CA -0.449 61.849 62.300 -0.005 0.000 0.984 666 V CB 2.186 33.971 31.823 -0.064 0.000 1.054 666 V HN 0.988 nan 8.190 nan 0.000 0.430 667 Q N 3.087 122.746 119.800 -0.234 0.000 2.347 667 Q HA 0.497 4.838 4.340 0.001 0.000 0.271 667 Q C -2.262 173.533 176.000 -0.343 0.000 1.064 667 Q CA -0.463 55.240 55.803 -0.166 0.000 0.800 667 Q CB 2.191 30.972 28.738 0.073 0.000 1.304 667 Q HN 0.745 nan 8.270 nan 0.000 0.438 668 Y N 0.596 120.939 120.300 0.072 0.000 2.393 668 Y HA 0.374 4.924 4.550 0.001 0.000 0.341 668 Y C 0.201 176.108 175.900 0.012 0.000 0.988 668 Y CA -0.702 57.416 58.100 0.030 0.000 1.078 668 Y CB 2.326 40.851 38.460 0.107 0.000 1.203 668 Y HN 0.341 nan 8.280 nan 0.000 0.453 669 T N 5.338 119.985 114.554 0.155 0.000 2.744 669 T HA 0.508 4.859 4.350 0.001 0.000 0.291 669 T C -0.503 174.391 174.700 0.322 0.000 0.957 669 T CA -0.574 61.648 62.100 0.204 0.000 1.002 669 T CB 0.029 69.056 68.868 0.266 0.000 0.919 669 T HN 0.355 nan 8.240 nan 0.000 0.468 670 L N 6.871 128.282 121.223 0.312 0.000 2.319 670 L HA 0.462 4.803 4.340 0.001 0.000 0.281 670 L C -2.168 174.866 176.870 0.273 0.000 1.005 670 L CA -2.202 52.797 54.840 0.264 0.000 0.828 670 L CB 1.685 43.847 42.059 0.172 0.000 1.227 670 L HN 0.352 nan 8.230 nan 0.000 0.415 671 P HA 0.104 nan 4.420 nan 0.000 0.284 671 P C -0.589 176.676 177.300 -0.059 0.000 1.258 671 P CA -0.582 62.521 63.100 0.004 0.000 0.824 671 P CB 1.872 33.650 31.700 0.131 0.000 1.038 672 S N 1.234 116.861 115.700 -0.121 0.000 2.416 672 S HA 0.057 4.528 4.470 0.001 0.000 0.302 672 S C 1.212 175.686 174.600 -0.210 0.000 1.120 672 S CA -0.244 57.893 58.200 -0.105 0.000 1.067 672 S CB -0.701 62.464 63.200 -0.059 0.000 1.057 672 S HN 0.302 nan 8.310 nan 0.000 0.518 673 E N 2.996 123.087 120.200 -0.181 0.000 2.171 673 E HA -0.207 4.144 4.350 0.001 0.000 0.197 673 E C 1.428 177.885 176.600 -0.238 0.000 0.997 673 E CA 1.332 57.595 56.400 -0.229 0.000 0.810 673 E CB 0.049 29.662 29.700 -0.145 0.000 0.738 673 E HN 0.748 nan 8.360 nan 0.000 0.467 674 D N 0.078 120.377 120.400 -0.169 0.000 2.084 674 D HA -0.164 4.477 4.640 0.001 0.000 0.194 674 D C 2.000 178.196 176.300 -0.173 0.000 0.990 674 D CA 1.393 55.309 54.000 -0.140 0.000 0.826 674 D CB 0.063 40.810 40.800 -0.088 0.000 0.971 674 D HN 0.154 nan 8.370 nan 0.000 0.453 675 A N 0.810 123.524 122.820 -0.176 0.000 1.940 675 A HA -0.161 4.160 4.320 0.001 0.000 0.219 675 A C 2.353 179.747 177.584 -0.317 0.000 1.176 675 A CA 0.912 52.859 52.037 -0.150 0.000 0.631 675 A CB -0.797 18.214 19.000 0.018 0.000 0.814 675 A HN 0.336 nan 8.150 nan 0.000 0.446 676 L N -0.686 120.130 121.223 -0.678 0.000 2.012 676 L HA -0.185 4.156 4.340 0.001 0.000 0.210 676 L C 2.596 179.214 176.870 -0.420 0.000 1.073 676 L CA 1.952 56.242 54.840 -0.918 0.000 0.748 676 L CB -0.248 41.247 42.059 -0.940 0.000 0.891 676 L HN 0.318 nan 8.230 nan 0.000 0.431 677 E N -0.136 119.885 120.200 -0.300 0.000 2.072 677 E HA -0.202 4.149 4.350 0.001 0.000 0.191 677 E C 2.186 178.709 176.600 -0.129 0.000 0.985 677 E CA 1.014 57.305 56.400 -0.182 0.000 0.801 677 E CB 0.005 29.619 29.700 -0.144 0.000 0.750 677 E HN 0.479 nan 8.360 nan 0.000 0.452 678 K N 0.264 120.585 120.400 -0.131 0.000 2.063 678 K HA -0.114 4.207 4.320 0.001 0.000 0.208 678 K C 2.146 178.698 176.600 -0.080 0.000 1.048 678 K CA 1.207 57.438 56.287 -0.094 0.000 0.928 678 K CB -0.168 32.275 32.500 -0.096 0.000 0.713 678 K HN 0.034 nan 8.250 nan 0.000 0.442 679 A N 1.600 124.361 122.820 -0.099 0.000 1.902 679 A HA -0.172 4.149 4.320 0.001 0.000 0.217 679 A C 2.098 179.704 177.584 0.038 0.000 1.181 679 A CA 1.293 53.310 52.037 -0.032 0.000 0.623 679 A CB -0.433 18.609 19.000 0.069 0.000 0.818 679 A HN 0.207 nan 8.150 nan 0.000 0.443 680 R N -0.842 119.653 120.500 -0.009 0.000 2.193 680 R HA -0.021 4.320 4.340 0.001 0.000 0.229 680 R C 1.302 177.608 176.300 0.010 0.000 1.110 680 R CA 1.141 57.243 56.100 0.004 0.000 0.988 680 R CB -0.075 30.204 30.300 -0.036 0.000 0.871 680 R HN 0.458 nan 8.270 nan 0.000 0.458 681 R N -1.008 119.490 120.500 -0.004 0.000 2.507 681 R HA 0.150 4.490 4.340 0.001 0.000 0.298 681 R C 0.447 176.756 176.300 0.014 0.000 0.999 681 R CA 0.425 56.524 56.100 -0.001 0.000 1.082 681 R CB 1.132 31.422 30.300 -0.017 0.000 1.246 681 R HN 0.224 nan 8.270 nan 0.000 0.553 682 G N 1.994 110.817 108.800 0.037 0.000 2.305 682 G HA2 -0.308 3.653 3.960 0.001 0.000 0.287 682 G HA3 -0.308 3.653 3.960 0.001 0.000 0.287 682 G C 0.253 175.176 174.900 0.038 0.000 1.036 682 G CA 0.560 45.696 45.100 0.061 0.000 0.887 682 G HN 0.484 nan 8.290 nan 0.000 0.505 683 E N -1.077 119.128 120.200 0.009 0.000 2.603 683 E HA 0.472 4.822 4.350 0.001 0.000 0.211 683 E C 1.915 178.498 176.600 -0.027 0.000 0.995 683 E CA 0.422 56.818 56.400 -0.007 0.000 0.990 683 E CB 0.442 30.131 29.700 -0.020 0.000 1.036 683 E HN 0.564 nan 8.360 nan 0.000 0.475 684 A N 0.748 123.535 122.820 -0.055 0.000 2.348 684 A HA 0.325 4.646 4.320 0.001 0.000 0.224 684 A C 1.264 178.821 177.584 -0.044 0.000 1.227 684 A CA 0.110 52.067 52.037 -0.133 0.000 0.885 684 A CB -0.005 18.784 19.000 -0.351 0.000 0.933 684 A HN 0.213 nan 8.150 nan 0.000 0.506 685 G N -0.047 108.802 108.800 0.082 0.000 2.238 685 G HA2 0.231 4.192 3.960 0.001 0.000 0.234 685 G HA3 0.231 4.192 3.960 0.001 0.000 0.234 685 G C -0.056 174.911 174.900 0.112 0.000 1.181 685 G CA 0.766 45.956 45.100 0.150 0.000 0.871 685 G HN 0.394 nan 8.290 nan 0.000 0.490 686 D N -1.467 119.010 120.400 0.128 0.000 2.828 686 D HA -0.129 4.511 4.640 0.001 0.000 0.241 686 D C -0.482 175.862 176.300 0.073 0.000 1.142 686 D CA 0.920 54.964 54.000 0.074 0.000 0.755 686 D CB -0.829 39.991 40.800 0.035 0.000 1.014 686 D HN 0.371 nan 8.370 nan 0.000 0.420 687 L N 0.816 122.109 121.223 0.117 0.000 2.562 687 L HA 0.421 4.761 4.340 0.001 0.000 0.266 687 L C 0.451 177.377 176.870 0.093 0.000 0.949 687 L CA -0.311 54.574 54.840 0.074 0.000 0.879 687 L CB 1.809 43.885 42.059 0.027 0.000 1.278 687 L HN 0.169 nan 8.230 nan 0.000 0.404 688 T N -0.187 114.392 114.554 0.040 0.000 2.862 688 T HA 0.509 4.860 4.350 0.001 0.000 0.276 688 T C 1.194 175.906 174.700 0.019 0.000 0.974 688 T CA -0.070 62.038 62.100 0.015 0.000 0.966 688 T CB 1.336 70.198 68.868 -0.011 0.000 1.072 688 T HN 0.624 nan 8.240 nan 0.000 0.538 689 G N -0.221 108.586 108.800 0.013 0.000 2.443 689 G HA2 -0.108 3.853 3.960 0.001 0.000 0.219 689 G HA3 -0.108 3.853 3.960 0.001 0.000 0.219 689 G C 1.389 176.487 174.900 0.331 0.000 1.131 689 G CA 0.153 45.327 45.100 0.122 0.000 0.775 689 G HN 0.729 nan 8.290 nan 0.000 0.547 690 K N 0.024 120.480 120.400 0.093 0.000 2.288 690 K HA -0.013 4.308 4.320 0.001 0.000 0.201 690 K C 2.243 178.876 176.600 0.054 0.000 1.048 690 K CA 0.761 56.987 56.287 -0.102 0.000 0.956 690 K CB 0.056 32.319 32.500 -0.395 0.000 0.746 690 K HN 0.432 nan 8.250 nan 0.000 0.461 691 Q N -0.248 119.597 119.800 0.074 0.000 2.319 691 Q HA 0.013 4.353 4.340 0.001 0.000 0.202 691 Q C 0.937 176.993 176.000 0.094 0.000 0.896 691 Q CA 0.772 56.618 55.803 0.071 0.000 0.942 691 Q CB 0.712 29.471 28.738 0.036 0.000 1.083 691 Q HN 0.250 nan 8.270 nan 0.000 0.510 692 T N -3.379 111.253 114.554 0.129 0.000 3.044 692 T HA 0.200 4.551 4.350 0.001 0.000 0.260 692 T C -0.133 174.497 174.700 -0.117 0.000 1.019 692 T CA -0.243 61.883 62.100 0.044 0.000 0.921 692 T CB 0.086 68.990 68.868 0.060 0.000 1.053 692 T HN 0.091 nan 8.240 nan 0.000 0.533 693 H N 0.197 119.426 119.070 0.266 0.000 2.806 693 H HA 0.650 5.207 4.556 0.001 0.000 0.367 693 H C -0.730 174.768 175.328 0.283 0.000 1.136 693 H CA -0.769 55.463 56.048 0.307 0.000 1.178 693 H CB 1.772 31.782 29.762 0.413 0.000 1.718 693 H HN -0.045 nan 8.280 nan 0.000 0.540 694 K N 2.120 122.713 120.400 0.321 0.000 2.207 694 K HA 0.484 4.805 4.320 0.001 0.000 0.255 694 K C -0.584 176.124 176.600 0.179 0.000 0.941 694 K CA -0.944 55.480 56.287 0.228 0.000 0.825 694 K CB 1.499 34.095 32.500 0.160 0.000 1.119 694 K HN 0.570 nan 8.250 nan 0.000 0.430 695 R N 2.768 123.351 120.500 0.138 0.000 2.310 695 R HA 0.168 4.509 4.340 0.001 0.000 0.324 695 R C -0.524 175.836 176.300 0.101 0.000 0.955 695 R CA -0.568 55.582 56.100 0.083 0.000 0.830 695 R CB 1.632 31.977 30.300 0.075 0.000 1.154 695 R HN 0.532 nan 8.270 nan 0.000 0.458 696 Q N 3.066 122.923 119.800 0.096 0.000 2.347 696 Q HA 0.307 4.648 4.340 0.001 0.000 0.262 696 Q C -1.158 174.811 176.000 -0.051 0.000 0.980 696 Q CA -0.491 55.325 55.803 0.023 0.000 0.867 696 Q CB 1.168 29.997 28.738 0.151 0.000 1.242 696 Q HN 0.673 nan 8.270 nan 0.000 0.453 697 C N 4.190 123.325 119.300 -0.274 0.000 2.355 697 C HA 0.586 5.047 4.460 0.001 0.000 0.332 697 C C -0.739 173.881 174.990 -0.615 0.000 1.255 697 C CA -0.697 58.135 59.018 -0.310 0.000 1.792 697 C CB -0.024 27.522 27.740 -0.323 0.000 2.300 697 C HN 0.771 nan 8.230 nan 0.000 0.515 698 F N 2.037 121.898 119.950 -0.149 0.000 2.434 698 F HA 0.528 5.056 4.527 0.002 0.000 0.355 698 F C 0.007 175.766 175.800 -0.069 0.000 1.115 698 F CA -0.487 57.435 58.000 -0.130 0.000 1.010 698 F CB 1.247 40.100 39.000 -0.244 0.000 1.234 698 F HN 0.284 nan 8.300 nan 0.000 0.439 699 V N 3.946 123.802 119.914 -0.098 0.000 2.555 699 V HA 0.497 4.618 4.120 0.001 0.000 0.302 699 V C -0.447 175.666 176.094 0.032 0.000 1.038 699 V CA -0.954 61.280 62.300 -0.110 0.000 0.887 699 V CB 2.098 33.750 31.823 -0.285 0.000 0.991 699 V HN 0.350 nan 8.190 nan 0.000 0.434 700 V N 4.011 123.892 119.914 -0.056 0.000 2.293 700 V HA 0.848 4.969 4.120 0.001 0.000 0.275 700 V C 0.287 176.413 176.094 0.054 0.000 1.021 700 V CA 0.074 62.364 62.300 -0.016 0.000 0.815 700 V CB 0.811 32.486 31.823 -0.247 0.000 1.025 700 V HN 1.106 nan 8.190 nan 0.000 0.448 701 A N 3.547 126.489 122.820 0.203 0.000 2.593 701 A HA 0.619 4.939 4.320 0.001 0.000 0.290 701 A C -0.851 176.852 177.584 0.198 0.000 1.126 701 A CA -0.720 51.425 52.037 0.180 0.000 0.695 701 A CB 1.262 20.389 19.000 0.212 0.000 1.290 701 A HN 0.573 nan 8.150 nan 0.000 0.414 702 D N 0.820 121.249 120.400 0.049 0.000 2.424 702 D HA 0.326 4.967 4.640 0.001 0.000 0.244 702 D C 1.517 177.583 176.300 -0.390 0.000 1.134 702 D CA 0.846 54.789 54.000 -0.094 0.000 0.881 702 D CB 1.549 42.298 40.800 -0.084 0.000 1.191 702 D HN 0.610 nan 8.370 nan 0.000 0.445 703 A N 3.572 126.024 122.820 -0.613 0.000 1.948 703 A HA -0.211 4.110 4.320 0.001 0.000 0.220 703 A C 2.091 179.246 177.584 -0.714 0.000 1.177 703 A CA 2.101 53.468 52.037 -1.116 0.000 0.636 703 A CB -0.413 18.260 19.000 -0.544 0.000 0.815 703 A HN 0.678 nan 8.150 nan 0.000 0.449 704 A N -0.185 122.416 122.820 -0.365 0.000 1.940 704 A HA -0.175 4.146 4.320 0.001 0.000 0.219 704 A C 1.484 178.972 177.584 -0.161 0.000 1.176 704 A CA 1.729 53.641 52.037 -0.208 0.000 0.631 704 A CB -0.395 18.526 19.000 -0.131 0.000 0.814 704 A HN 0.494 nan 8.150 nan 0.000 0.446 705 D N -1.602 118.710 120.400 -0.145 0.000 2.328 705 D HA 0.040 4.681 4.640 0.001 0.000 0.221 705 D C 0.947 177.249 176.300 0.003 0.000 1.072 705 D CA 0.163 54.136 54.000 -0.044 0.000 0.850 705 D CB -0.180 40.618 40.800 -0.003 0.000 0.922 705 D HN 0.468 nan 8.370 nan 0.000 0.516 706 H N 1.266 120.141 119.070 -0.325 0.000 2.299 706 H HA -0.068 4.489 4.556 0.001 0.000 0.302 706 H C 2.017 177.226 175.328 -0.199 0.000 1.078 706 H CA 1.060 56.781 56.048 -0.544 0.000 1.323 706 H CB -0.095 29.179 29.762 -0.813 0.000 1.381 706 H HN 0.294 nan 8.280 nan 0.000 0.498 707 E N 0.644 120.853 120.200 0.015 0.000 2.085 707 E HA -0.207 4.144 4.350 0.001 0.000 0.194 707 E C 2.442 179.068 176.600 0.043 0.000 0.994 707 E CA 0.905 57.326 56.400 0.035 0.000 0.801 707 E CB 0.136 29.844 29.700 0.014 0.000 0.743 707 E HN 0.258 nan 8.360 nan 0.000 0.453 708 R N 0.238 120.755 120.500 0.030 0.000 2.066 708 R HA -0.109 4.232 4.340 0.001 0.000 0.232 708 R C 2.486 178.813 176.300 0.045 0.000 1.131 708 R CA 1.424 57.542 56.100 0.030 0.000 0.955 708 R CB -0.244 30.066 30.300 0.017 0.000 0.851 708 R HN 0.255 nan 8.270 nan 0.000 0.432 709 I N 0.594 121.207 120.570 0.072 0.000 2.163 709 I HA -0.286 3.885 4.170 0.001 0.000 0.243 709 I C 2.534 178.697 176.117 0.078 0.000 1.085 709 I CA 1.555 62.910 61.300 0.091 0.000 1.347 709 I CB -0.414 37.691 38.000 0.175 0.000 1.044 709 I HN 0.368 nan 8.210 nan 0.000 0.408 710 E N 1.223 121.513 120.200 0.150 0.000 2.118 710 E HA -0.288 4.063 4.350 0.001 0.000 0.195 710 E C 2.041 178.645 176.600 0.007 0.000 0.992 710 E CA 1.417 57.862 56.400 0.076 0.000 0.804 710 E CB -0.150 29.643 29.700 0.155 0.000 0.741 710 E HN 0.461 nan 8.360 nan 0.000 0.458 711 N N 0.282 118.999 118.700 0.028 0.000 2.142 711 N HA -0.159 4.582 4.740 0.001 0.000 0.186 711 N C 1.134 176.650 175.510 0.009 0.000 1.023 711 N CA 1.466 54.527 53.050 0.019 0.000 0.852 711 N CB -0.080 38.423 38.487 0.027 0.000 0.998 711 N HN 0.111 nan 8.380 nan 0.000 0.424 712 D N 0.697 121.101 120.400 0.006 0.000 2.263 712 D HA -0.025 4.616 4.640 0.001 0.000 0.208 712 D C 1.939 178.223 176.300 -0.025 0.000 0.971 712 D CA 0.443 54.446 54.000 0.004 0.000 0.867 712 D CB 0.049 40.853 40.800 0.006 0.000 0.929 712 D HN 0.453 nan 8.370 nan 0.000 0.492 713 I N 0.255 120.765 120.570 -0.101 0.000 2.296 713 I HA -0.112 4.059 4.170 0.001 0.000 0.242 713 I C 2.262 178.263 176.117 -0.193 0.000 1.087 713 I CA 0.561 61.692 61.300 -0.282 0.000 1.393 713 I CB -0.070 37.656 38.000 -0.456 0.000 1.093 713 I HN -0.155 nan 8.210 nan 0.000 0.421 714 R N 0.425 120.868 120.500 -0.095 0.000 2.193 714 R HA -0.111 4.230 4.340 0.001 0.000 0.229 714 R C 1.670 178.029 176.300 0.099 0.000 1.110 714 R CA 1.778 57.889 56.100 0.019 0.000 0.988 714 R CB -0.508 29.802 30.300 0.016 0.000 0.871 714 R HN 0.486 nan 8.270 nan 0.000 0.458 715 T N -3.031 111.573 114.554 0.083 0.000 3.134 715 T HA 0.221 4.571 4.350 0.001 0.000 0.260 715 T C 0.561 175.341 174.700 0.133 0.000 1.027 715 T CA -0.324 61.837 62.100 0.101 0.000 0.913 715 T CB 0.181 69.089 68.868 0.067 0.000 1.046 715 T HN -0.023 nan 8.240 nan 0.000 0.553 716 M N 4.456 124.172 119.600 0.193 0.000 2.220 716 M HA 0.286 4.767 4.480 0.001 0.000 0.343 716 M C -2.339 174.122 176.300 0.268 0.000 1.470 716 M CA -2.244 53.202 55.300 0.243 0.000 1.161 716 M CB 0.910 33.717 32.600 0.345 0.000 1.737 716 M HN -0.017 nan 8.290 nan 0.000 0.464 717 P HA 0.003 nan 4.420 nan 0.000 0.269 717 P C -0.512 176.851 177.300 0.105 0.000 1.209 717 P CA 0.451 63.631 63.100 0.133 0.000 0.776 717 P CB 0.771 32.525 31.700 0.090 0.000 0.876 718 D N 0.456 120.869 120.400 0.021 0.000 3.322 718 D HA -0.273 4.368 4.640 0.001 0.000 0.190 718 D C 1.344 177.491 176.300 -0.254 0.000 1.485 718 D CA 2.030 55.941 54.000 -0.148 0.000 2.184 718 D CB -1.676 38.940 40.800 -0.307 0.000 1.315 718 D HN 0.487 nan 8.370 nan 0.000 0.435 719 Y N -0.856 119.393 120.300 -0.084 0.000 2.314 719 Y HA 0.151 4.702 4.550 0.001 0.000 0.294 719 Y C 2.334 177.970 175.900 -0.441 0.000 1.119 719 Y CA 1.161 59.048 58.100 -0.355 0.000 1.179 719 Y CB -0.104 38.055 38.460 -0.501 0.000 1.025 719 Y HN 0.103 nan 8.280 nan 0.000 0.541 720 F N -2.199 117.941 119.950 0.318 0.000 2.729 720 F HA 0.159 4.686 4.527 0.001 0.000 0.304 720 F C 0.555 176.545 175.800 0.317 0.000 1.008 720 F CA -0.656 57.523 58.000 0.299 0.000 1.188 720 F CB -0.039 39.075 39.000 0.189 0.000 0.980 720 F HN -0.352 nan 8.300 nan 0.000 0.627 721 V N 0.390 120.528 119.914 0.373 0.000 2.617 721 V HA 0.476 4.596 4.120 0.001 0.000 0.304 721 V C 1.064 177.251 176.094 0.155 0.000 1.040 721 V CA 0.406 62.842 62.300 0.226 0.000 1.149 721 V CB 0.103 32.012 31.823 0.142 0.000 0.914 721 V HN 0.715 nan 8.190 nan 0.000 0.487 722 G N 2.769 111.622 108.800 0.088 0.000 2.217 722 G HA2 -0.260 3.701 3.960 0.001 0.000 0.246 722 G HA3 -0.260 3.701 3.960 0.001 0.000 0.246 722 G C -0.163 174.669 174.900 -0.112 0.000 0.990 722 G CA 0.393 45.462 45.100 -0.051 0.000 0.627 722 G HN 0.980 nan 8.290 nan 0.000 0.522 723 Y N 0.750 121.121 120.300 0.118 0.000 2.376 723 Y HA 0.569 5.120 4.550 0.002 0.000 0.325 723 Y C 0.732 176.710 175.900 0.130 0.000 1.199 723 Y CA -0.470 57.709 58.100 0.132 0.000 1.206 723 Y CB 1.079 39.628 38.460 0.148 0.000 1.229 723 Y HN 0.187 nan 8.280 nan 0.000 0.480 724 E N 1.763 122.146 120.200 0.304 0.000 2.217 724 E HA 0.375 4.726 4.350 0.001 0.000 0.279 724 E C -1.587 175.138 176.600 0.209 0.000 1.068 724 E CA -0.234 56.285 56.400 0.199 0.000 0.882 724 E CB 0.464 30.258 29.700 0.157 0.000 1.039 724 E HN 0.383 nan 8.360 nan 0.000 0.418 725 V N 4.716 124.727 119.914 0.162 0.000 2.555 725 V HA 0.330 4.451 4.120 0.001 0.000 0.302 725 V C -0.453 175.657 176.094 0.027 0.000 1.038 725 V CA -0.731 61.643 62.300 0.124 0.000 0.887 725 V CB 1.896 33.809 31.823 0.149 0.000 0.991 725 V HN 0.739 nan 8.190 nan 0.000 0.434 726 E N 2.525 122.709 120.200 -0.027 0.000 2.191 726 E HA 0.583 4.934 4.350 0.001 0.000 0.263 726 E C -1.484 174.980 176.600 -0.226 0.000 0.881 726 E CA -0.485 55.855 56.400 -0.100 0.000 0.757 726 E CB 2.429 32.077 29.700 -0.087 0.000 1.147 726 E HN 0.453 nan 8.360 nan 0.000 0.414 727 V N 4.063 123.816 119.914 -0.268 0.000 2.417 727 V HA 0.342 4.463 4.120 0.001 0.000 0.291 727 V C -0.338 175.450 176.094 -0.510 0.000 1.024 727 V CA -0.908 61.120 62.300 -0.453 0.000 0.861 727 V CB 1.353 32.896 31.823 -0.467 0.000 0.985 727 V HN 0.623 nan 8.190 nan 0.000 0.436 728 N N 4.267 122.572 118.700 -0.658 0.000 2.399 728 N HA 0.489 5.230 4.740 0.001 0.000 0.280 728 N C -1.322 173.915 175.510 -0.455 0.000 1.008 728 N CA -0.273 52.499 53.050 -0.463 0.000 0.894 728 N CB 2.206 40.414 38.487 -0.464 0.000 1.273 728 N HN 0.487 nan 8.380 nan 0.000 0.486 729 F N 3.122 123.020 119.950 -0.086 0.000 2.313 729 F HA 0.430 4.957 4.527 0.001 0.000 0.369 729 F C 1.067 176.918 175.800 0.085 0.000 1.109 729 F CA -0.931 57.019 58.000 -0.084 0.000 1.132 729 F CB 0.542 39.346 39.000 -0.327 0.000 1.291 729 F HN 0.309 nan 8.300 nan 0.000 0.496 730 I N -1.487 119.262 120.570 0.298 0.000 2.947 730 I HA 0.511 4.682 4.170 0.001 0.000 0.314 730 I C -0.126 176.146 176.117 0.259 0.000 1.028 730 I CA -0.978 60.500 61.300 0.296 0.000 1.077 730 I CB 1.534 39.752 38.000 0.363 0.000 1.274 730 I HN 0.272 nan 8.210 nan 0.000 0.485 731 D N 2.316 122.847 120.400 0.219 0.000 2.424 731 D HA -0.062 4.579 4.640 0.001 0.000 0.244 731 D C 0.863 177.279 176.300 0.194 0.000 1.134 731 D CA 0.343 54.446 54.000 0.172 0.000 0.881 731 D CB 1.444 42.325 40.800 0.136 0.000 1.191 731 D HN 0.844 nan 8.370 nan 0.000 0.445 732 E N 3.101 123.387 120.200 0.143 0.000 2.130 732 E HA -0.253 4.098 4.350 0.001 0.000 0.196 732 E C 1.625 178.337 176.600 0.188 0.000 0.998 732 E CA 1.663 58.147 56.400 0.140 0.000 0.806 732 E CB 0.031 29.773 29.700 0.069 0.000 0.738 732 E HN 0.546 nan 8.360 nan 0.000 0.459 733 A N 0.080 122.984 122.820 0.140 0.000 1.858 733 A HA -0.166 4.155 4.320 0.001 0.000 0.216 733 A C 2.462 180.122 177.584 0.128 0.000 1.190 733 A CA 2.007 54.113 52.037 0.114 0.000 0.617 733 A CB -1.067 17.980 19.000 0.079 0.000 0.827 733 A HN 0.374 nan 8.150 nan 0.000 0.443 734 T N -0.885 113.755 114.554 0.143 0.000 2.833 734 T HA -0.121 4.230 4.350 0.001 0.000 0.269 734 T C 1.557 176.354 174.700 0.161 0.000 1.054 734 T CA 1.522 63.696 62.100 0.122 0.000 1.135 734 T CB -0.376 68.578 68.868 0.144 0.000 0.869 734 T HN 0.460 nan 8.240 nan 0.000 0.466 735 F N 2.396 122.426 119.950 0.135 0.000 2.060 735 F HA -0.094 4.433 4.527 0.001 0.000 0.295 735 F C 1.897 177.779 175.800 0.137 0.000 1.120 735 F CA 1.326 59.453 58.000 0.212 0.000 1.205 735 F CB -0.155 38.938 39.000 0.154 0.000 0.986 735 F HN 0.024 nan 8.300 nan 0.000 0.470 736 D N -0.397 120.213 120.400 0.348 0.000 2.351 736 D HA -0.132 4.509 4.640 0.001 0.000 0.216 736 D C 2.289 178.607 176.300 0.031 0.000 0.968 736 D CA 1.334 55.453 54.000 0.197 0.000 0.899 736 D CB -0.311 40.603 40.800 0.189 0.000 0.907 736 D HN 0.419 nan 8.370 nan 0.000 0.514 737 S N -0.697 114.992 115.700 -0.018 0.000 2.499 737 S HA 0.081 4.552 4.470 0.001 0.000 0.225 737 S C 1.530 176.024 174.600 -0.176 0.000 1.050 737 S CA -0.137 58.019 58.200 -0.073 0.000 0.928 737 S CB 0.276 63.449 63.200 -0.044 0.000 0.803 737 S HN 0.091 nan 8.310 nan 0.000 0.506 738 E N 0.159 120.173 120.200 -0.310 0.000 2.460 738 E HA 0.134 4.485 4.350 0.001 0.000 0.200 738 E C -0.356 175.751 176.600 -0.822 0.000 1.011 738 E CA 0.077 56.144 56.400 -0.555 0.000 0.912 738 E CB 0.288 29.577 29.700 -0.685 0.000 0.953 738 E HN 0.605 nan 8.360 nan 0.000 0.494 739 H N 0.443 119.285 119.070 -0.380 0.000 2.317 739 H HA 0.177 4.734 4.556 0.001 0.000 0.231 739 H C 0.484 175.623 175.328 -0.315 0.000 1.442 739 H CA 0.080 55.882 56.048 -0.410 0.000 1.336 739 H CB 0.523 29.827 29.762 -0.763 0.000 1.533 739 H HN 0.090 nan 8.280 nan 0.000 0.522 740 T N -2.204 112.284 114.554 -0.111 0.000 3.056 740 T HA 0.142 4.493 4.350 0.001 0.000 0.243 740 T C 1.498 176.190 174.700 -0.014 0.000 0.995 740 T CA 0.223 62.291 62.100 -0.054 0.000 1.091 740 T CB 0.276 69.112 68.868 -0.053 0.000 0.990 740 T HN 0.355 nan 8.240 nan 0.000 0.464 741 G N 1.554 110.348 108.800 -0.011 0.000 2.594 741 G HA2 0.502 4.463 3.960 0.001 0.000 0.243 741 G HA3 0.502 4.463 3.960 0.001 0.000 0.243 741 G C -0.049 174.882 174.900 0.052 0.000 1.229 741 G CA -0.648 44.459 45.100 0.012 0.000 0.843 741 G HN 0.434 nan 8.290 nan 0.000 0.578 742 M N 2.424 122.056 119.600 0.052 0.000 3.101 742 M HA 0.207 4.687 4.480 0.001 0.000 0.307 742 M C -2.588 173.763 176.300 0.085 0.000 1.315 742 M CA -1.274 54.070 55.300 0.075 0.000 0.734 742 M CB 1.632 34.273 32.600 0.067 0.000 1.392 742 M HN 0.309 nan 8.290 nan 0.000 0.496 743 P HA 0.356 nan 4.420 nan 0.000 0.276 743 P C -0.851 176.519 177.300 0.117 0.000 1.244 743 P CA 0.279 63.416 63.100 0.062 0.000 0.801 743 P CB 1.594 33.311 31.700 0.029 0.000 1.006 744 H N -1.114 117.947 119.070 -0.015 0.000 2.849 744 H HA 0.615 5.172 4.556 0.001 0.000 0.271 744 H C -0.365 174.824 175.328 -0.232 0.000 1.461 744 H CA 0.536 56.585 56.048 0.003 0.000 1.146 744 H CB 1.332 31.185 29.762 0.152 0.000 1.834 744 H HN 0.829 nan 8.280 nan 0.000 0.555 745 G N -1.247 107.479 108.800 -0.123 0.000 2.345 745 G HA2 0.541 4.502 3.960 0.001 0.000 0.285 745 G HA3 0.541 4.502 3.960 0.001 0.000 0.285 745 G C -0.717 174.231 174.900 0.081 0.000 1.297 745 G CA 0.217 45.055 45.100 -0.437 0.000 0.875 745 G HN 1.299 nan 8.290 nan 0.000 0.506 746 G N -1.884 107.069 108.800 0.256 0.000 2.320 746 G HA2 0.613 4.574 3.960 0.001 0.000 0.296 746 G HA3 0.613 4.574 3.960 0.001 0.000 0.296 746 G C -1.866 173.292 174.900 0.431 0.000 1.306 746 G CA -0.593 44.880 45.100 0.622 0.000 0.836 746 G HN 1.008 nan 8.290 nan 0.000 0.517 747 H N -1.173 118.083 119.070 0.310 0.000 2.717 747 H HA 0.572 5.129 4.556 0.002 0.000 0.366 747 H C -1.199 174.095 175.328 -0.056 0.000 1.132 747 H CA -0.615 55.493 56.048 0.101 0.000 1.180 747 H CB 2.701 32.542 29.762 0.131 0.000 1.678 747 H HN 0.324 nan 8.280 nan 0.000 0.537 748 V N 5.244 125.113 119.914 -0.075 0.000 2.326 748 V HA 0.284 4.405 4.120 0.001 0.000 0.281 748 V C 0.112 176.235 176.094 0.048 0.000 1.015 748 V CA -0.428 61.790 62.300 -0.136 0.000 0.823 748 V CB 0.974 32.607 31.823 -0.316 0.000 1.009 748 V HN 0.532 nan 8.190 nan 0.000 0.436 749 I N 4.065 124.706 120.570 0.118 0.000 2.354 749 I HA 0.555 4.726 4.170 0.001 0.000 0.292 749 I C 0.013 176.202 176.117 0.119 0.000 0.989 749 I CA -0.040 61.347 61.300 0.145 0.000 1.188 749 I CB 2.056 40.176 38.000 0.200 0.000 1.342 749 I HN 0.494 nan 8.210 nan 0.000 0.457 750 T N 3.288 117.900 114.554 0.096 0.000 2.879 750 T HA 0.488 4.839 4.350 0.001 0.000 0.290 750 T C -0.206 174.561 174.700 0.112 0.000 0.993 750 T CA -0.739 61.413 62.100 0.085 0.000 0.975 750 T CB 1.612 70.493 68.868 0.023 0.000 0.981 750 T HN 0.680 nan 8.240 nan 0.000 0.439 751 T N 0.116 114.752 114.554 0.137 0.000 2.885 751 T HA 0.894 5.245 4.350 0.001 0.000 0.285 751 T C -0.016 174.781 174.700 0.163 0.000 1.019 751 T CA -0.970 61.214 62.100 0.139 0.000 1.010 751 T CB 2.100 71.040 68.868 0.120 0.000 1.022 751 T HN 0.834 nan 8.240 nan 0.000 0.466 752 G N 0.448 109.354 108.800 0.177 0.000 2.704 752 G HA2 0.548 4.509 3.960 0.001 0.000 0.293 752 G HA3 0.548 4.509 3.960 0.001 0.000 0.293 752 G C -2.092 172.938 174.900 0.216 0.000 1.421 752 G CA -0.684 44.533 45.100 0.194 0.000 0.870 752 G HN 0.838 nan 8.290 nan 0.000 0.492 753 D N -0.061 120.447 120.400 0.180 0.000 2.362 753 D HA 0.452 5.093 4.640 0.001 0.000 0.247 753 D C 0.415 176.842 176.300 0.212 0.000 1.050 753 D CA -0.410 53.694 54.000 0.172 0.000 0.839 753 D CB 1.985 42.837 40.800 0.086 0.000 1.283 753 D HN 0.366 nan 8.370 nan 0.000 0.477 754 T N -0.120 114.614 114.554 0.300 0.000 3.269 754 T HA 0.479 4.830 4.350 0.001 0.000 0.269 754 T C 0.838 175.710 174.700 0.287 0.000 0.993 754 T CA -0.084 62.187 62.100 0.286 0.000 0.909 754 T CB 0.124 69.201 68.868 0.349 0.000 1.115 754 T HN 0.640 nan 8.240 nan 0.000 0.543 755 G N 0.018 108.933 108.800 0.192 0.000 2.754 755 G HA2 0.366 4.327 3.960 0.001 0.000 0.215 755 G HA3 0.366 4.327 3.960 0.001 0.000 0.215 755 G C 0.780 175.672 174.900 -0.013 0.000 1.121 755 G CA -0.146 45.029 45.100 0.126 0.000 0.954 755 G HN 1.697 nan 8.290 nan 0.000 0.511 756 G N -1.695 107.023 108.800 -0.137 0.000 2.141 756 G HA2 -0.021 3.940 3.960 0.001 0.000 0.231 756 G HA3 -0.021 3.940 3.960 0.001 0.000 0.231 756 G C 0.043 174.514 174.900 -0.715 0.000 0.984 756 G CA 0.426 45.273 45.100 -0.420 0.000 0.660 756 G HN 1.497 nan 8.290 nan 0.000 0.525 757 F N 0.355 120.294 119.950 -0.019 0.000 2.536 757 F HA 0.574 5.102 4.527 0.002 0.000 0.322 757 F C 0.008 175.685 175.800 -0.205 0.000 1.144 757 F CA -1.393 56.545 58.000 -0.103 0.000 0.924 757 F CB 1.825 40.790 39.000 -0.060 0.000 1.181 757 F HN 0.071 nan 8.300 nan 0.000 0.438 758 N N 1.376 120.002 118.700 -0.124 0.000 2.509 758 N HA 0.504 5.245 4.740 0.001 0.000 0.287 758 N C -1.570 173.688 175.510 -0.421 0.000 1.121 758 N CA -0.448 52.510 53.050 -0.154 0.000 0.977 758 N CB 0.671 39.127 38.487 -0.052 0.000 1.167 758 N HN 0.565 nan 8.380 nan 0.000 0.476 759 H N -0.335 118.788 119.070 0.089 0.000 2.759 759 H HA 0.407 4.964 4.556 0.001 0.000 0.354 759 H C -0.955 174.412 175.328 0.066 0.000 1.074 759 H CA -0.695 55.396 56.048 0.072 0.000 1.226 759 H CB 1.852 31.654 29.762 0.066 0.000 1.648 759 H HN 0.335 nan 8.280 nan 0.000 0.529 760 T N 2.909 117.555 114.554 0.153 0.000 2.807 760 T HA 0.462 4.813 4.350 0.001 0.000 0.279 760 T C -0.557 174.206 174.700 0.106 0.000 0.993 760 T CA -0.731 61.437 62.100 0.114 0.000 0.970 760 T CB 1.193 70.110 68.868 0.080 0.000 0.950 760 T HN 0.231 nan 8.240 nan 0.000 0.441 761 V N 3.175 123.147 119.914 0.097 0.000 2.444 761 V HA 0.520 4.641 4.120 0.001 0.000 0.294 761 V C -0.154 175.997 176.094 0.094 0.000 1.022 761 V CA -0.719 61.631 62.300 0.084 0.000 0.850 761 V CB 1.552 33.413 31.823 0.064 0.000 0.992 761 V HN 0.894 nan 8.190 nan 0.000 0.426 762 E N 3.466 123.727 120.200 0.102 0.000 2.224 762 E HA 0.458 4.809 4.350 0.001 0.000 0.265 762 E C -2.068 174.616 176.600 0.140 0.000 0.878 762 E CA -0.710 55.761 56.400 0.118 0.000 0.759 762 E CB 1.903 31.669 29.700 0.111 0.000 1.164 762 E HN 0.653 nan 8.360 nan 0.000 0.414 763 Y N 5.713 126.004 120.300 -0.014 0.000 2.334 763 Y HA 0.495 5.046 4.550 0.001 0.000 0.336 763 Y C -1.199 174.658 175.900 -0.072 0.000 0.960 763 Y CA -0.637 57.446 58.100 -0.028 0.000 1.164 763 Y CB 0.652 39.092 38.460 -0.034 0.000 1.155 763 Y HN 0.435 nan 8.280 nan 0.000 0.478 764 I N 7.041 127.332 120.570 -0.465 0.000 2.530 764 I HA 0.421 4.592 4.170 0.001 0.000 0.297 764 I C -1.084 174.732 176.117 -0.502 0.000 1.011 764 I CA -0.924 60.095 61.300 -0.469 0.000 1.107 764 I CB 2.033 39.767 38.000 -0.444 0.000 1.285 764 I HN 0.459 nan 8.210 nan 0.000 0.436 765 L N 5.774 126.797 121.223 -0.333 0.000 2.381 765 L HA 0.515 4.856 4.340 0.001 0.000 0.274 765 L C -0.539 176.095 176.870 -0.392 0.000 0.988 765 L CA -0.728 53.870 54.840 -0.403 0.000 0.824 765 L CB 1.842 43.646 42.059 -0.424 0.000 1.263 765 L HN 0.472 nan 8.230 nan 0.000 0.410 766 K N 5.805 125.971 120.400 -0.390 0.000 2.572 766 K HA 0.509 4.830 4.320 0.001 0.000 0.244 766 K C -1.301 175.114 176.600 -0.308 0.000 0.965 766 K CA -0.426 55.694 56.287 -0.277 0.000 0.943 766 K CB 1.513 33.901 32.500 -0.186 0.000 1.154 766 K HN 0.509 nan 8.250 nan 0.000 0.447 767 L N 2.557 123.581 121.223 -0.331 0.000 2.305 767 L HA 0.333 4.674 4.340 0.001 0.000 0.284 767 L C 0.786 177.582 176.870 -0.123 0.000 1.013 767 L CA -0.765 53.905 54.840 -0.284 0.000 0.819 767 L CB 1.347 43.143 42.059 -0.439 0.000 1.227 767 L HN 0.330 nan 8.230 nan 0.000 0.417 768 D N 1.389 121.746 120.400 -0.071 0.000 2.224 768 D HA -0.028 4.613 4.640 0.001 0.000 0.205 768 D C 0.681 176.980 176.300 -0.003 0.000 0.965 768 D CA 1.242 55.224 54.000 -0.030 0.000 0.852 768 D CB 0.337 41.124 40.800 -0.021 0.000 0.947 768 D HN 0.374 nan 8.370 nan 0.000 0.494 769 R N 0.429 120.934 120.500 0.009 0.000 2.569 769 R HA 0.118 4.459 4.340 0.001 0.000 0.293 769 R C 0.542 176.886 176.300 0.073 0.000 1.186 769 R CA -0.410 55.715 56.100 0.041 0.000 0.956 769 R CB 0.535 30.857 30.300 0.036 0.000 1.196 769 R HN -0.268 nan 8.270 nan 0.000 0.444 770 N N 4.666 123.431 118.700 0.109 0.000 2.021 770 N HA -0.131 4.610 4.740 0.001 0.000 0.198 770 N C -1.033 174.609 175.510 0.220 0.000 1.041 770 N CA 1.960 55.127 53.050 0.196 0.000 0.862 770 N CB -0.412 38.259 38.487 0.307 0.000 1.048 770 N HN 0.487 nan 8.380 nan 0.000 0.427 771 P HA -0.084 nan 4.420 nan 0.000 0.219 771 P C 0.475 177.827 177.300 0.087 0.000 1.146 771 P CA 1.331 64.497 63.100 0.111 0.000 0.808 771 P CB -0.023 31.709 31.700 0.054 0.000 0.779 772 D N -0.965 119.487 120.400 0.087 0.000 2.123 772 D HA -0.100 4.541 4.640 0.001 0.000 0.200 772 D C 1.704 178.055 176.300 0.085 0.000 0.976 772 D CA 0.828 54.865 54.000 0.062 0.000 0.831 772 D CB -0.989 39.845 40.800 0.058 0.000 0.974 772 D HN 0.113 nan 8.370 nan 0.000 0.469 773 F N 1.046 120.998 119.950 0.003 0.000 2.206 773 F HA -0.124 4.403 4.527 0.001 0.000 0.298 773 F C 2.266 178.116 175.800 0.084 0.000 1.090 773 F CA 1.128 59.132 58.000 0.006 0.000 1.323 773 F CB -0.268 38.682 39.000 -0.084 0.000 1.028 773 F HN -0.144 nan 8.300 nan 0.000 0.492 774 T N 0.361 115.078 114.554 0.271 0.000 2.746 774 T HA -0.179 4.171 4.350 0.001 0.000 0.267 774 T C 2.218 176.945 174.700 0.044 0.000 1.039 774 T CA 1.348 63.588 62.100 0.234 0.000 1.142 774 T CB -0.755 68.270 68.868 0.261 0.000 0.866 774 T HN 0.342 nan 8.240 nan 0.000 0.444 775 A N 1.407 124.221 122.820 -0.009 0.000 1.902 775 A HA -0.090 4.231 4.320 0.001 0.000 0.217 775 A C 2.611 180.101 177.584 -0.157 0.000 1.181 775 A CA 1.925 53.902 52.037 -0.100 0.000 0.623 775 A CB -0.869 18.072 19.000 -0.099 0.000 0.818 775 A HN 0.447 nan 8.150 nan 0.000 0.443 776 S N -0.357 115.239 115.700 -0.174 0.000 2.370 776 S HA -0.165 4.306 4.470 0.001 0.000 0.226 776 S C 2.327 176.800 174.600 -0.211 0.000 1.033 776 S CA 1.552 59.619 58.200 -0.221 0.000 1.011 776 S CB -0.406 62.610 63.200 -0.307 0.000 0.852 776 S HN 0.704 nan 8.310 nan 0.000 0.457 777 S N 1.011 116.577 115.700 -0.223 0.000 2.355 777 S HA -0.166 4.305 4.470 0.001 0.000 0.222 777 S C 2.072 176.780 174.600 0.180 0.000 1.031 777 S CA 1.492 59.674 58.200 -0.031 0.000 0.993 777 S CB -0.446 62.791 63.200 0.062 0.000 0.859 777 S HN 0.572 nan 8.310 nan 0.000 0.453 778 Q N 0.099 119.967 119.800 0.114 0.000 2.096 778 Q HA -0.127 4.214 4.340 0.001 0.000 0.204 778 Q C 2.109 178.208 176.000 0.165 0.000 0.982 778 Q CA 1.975 57.873 55.803 0.160 0.000 0.850 778 Q CB -0.280 28.475 28.738 0.028 0.000 0.901 778 Q HN 0.684 nan 8.270 nan 0.000 0.422 779 I N 0.467 120.989 120.570 -0.080 0.000 2.179 779 I HA -0.286 3.884 4.170 0.001 0.000 0.242 779 I C 2.467 178.657 176.117 0.121 0.000 1.088 779 I CA 1.025 62.286 61.300 -0.066 0.000 1.357 779 I CB -0.467 37.417 38.000 -0.193 0.000 1.051 779 I HN 0.280 nan 8.210 nan 0.000 0.409 780 A N 0.589 123.415 122.820 0.011 0.000 1.908 780 A HA -0.220 4.101 4.320 0.001 0.000 0.218 780 A C 2.115 179.643 177.584 -0.093 0.000 1.181 780 A CA 1.625 53.609 52.037 -0.088 0.000 0.627 780 A CB -1.099 17.765 19.000 -0.226 0.000 0.818 780 A HN 0.390 nan 8.150 nan 0.000 0.445 781 F N 0.128 120.126 119.950 0.079 0.000 2.407 781 F HA 0.032 4.560 4.527 0.002 0.000 0.299 781 F C 2.490 178.366 175.800 0.128 0.000 1.097 781 F CA 0.645 58.697 58.000 0.087 0.000 1.422 781 F CB -0.224 38.832 39.000 0.093 0.000 1.067 781 F HN 0.320 nan 8.300 nan 0.000 0.539 782 G N -0.142 108.887 108.800 0.380 0.000 2.402 782 G HA2 -0.240 3.721 3.960 0.001 0.000 0.216 782 G HA3 -0.240 3.721 3.960 0.001 0.000 0.216 782 G C 1.706 176.712 174.900 0.177 0.000 1.162 782 G CA 0.496 45.785 45.100 0.314 0.000 0.777 782 G HN 0.243 nan 8.290 nan 0.000 0.539 783 R N 0.561 121.154 120.500 0.155 0.000 2.081 783 R HA 0.030 4.370 4.340 0.001 0.000 0.235 783 R C 2.795 179.142 176.300 0.078 0.000 1.131 783 R CA 1.534 57.693 56.100 0.097 0.000 0.960 783 R CB -0.391 29.936 30.300 0.044 0.000 0.856 783 R HN 0.263 nan 8.270 nan 0.000 0.436 784 A N 0.798 123.640 122.820 0.037 0.000 1.902 784 A HA -0.095 4.226 4.320 0.001 0.000 0.217 784 A C 2.387 179.984 177.584 0.021 0.000 1.181 784 A CA 1.659 53.689 52.037 -0.011 0.000 0.623 784 A CB -0.835 18.157 19.000 -0.013 0.000 0.818 784 A HN 0.554 nan 8.150 nan 0.000 0.443 785 A N -0.854 122.021 122.820 0.092 0.000 1.883 785 A HA -0.214 4.107 4.320 0.001 0.000 0.217 785 A C 2.047 179.669 177.584 0.064 0.000 1.186 785 A CA 2.257 54.343 52.037 0.080 0.000 0.624 785 A CB -0.942 18.125 19.000 0.111 0.000 0.822 785 A HN 0.767 nan 8.150 nan 0.000 0.444 786 H N -0.313 118.756 119.070 -0.002 0.000 2.293 786 H HA -0.063 4.494 4.556 0.002 0.000 0.300 786 H C 2.259 177.580 175.328 -0.012 0.000 1.082 786 H CA 2.163 58.206 56.048 -0.008 0.000 1.308 786 H CB -0.147 29.611 29.762 -0.007 0.000 1.375 786 H HN 0.434 nan 8.280 nan 0.000 0.495 787 R N -0.586 119.888 120.500 -0.043 0.000 2.091 787 R HA -0.145 4.196 4.340 0.001 0.000 0.238 787 R C 2.570 178.793 176.300 -0.127 0.000 1.136 787 R CA 1.915 57.953 56.100 -0.102 0.000 0.959 787 R CB -0.222 30.046 30.300 -0.054 0.000 0.856 787 R HN 0.408 nan 8.270 nan 0.000 0.437 788 M N 0.306 119.836 119.600 -0.116 0.000 2.159 788 M HA -0.171 4.310 4.480 0.001 0.000 0.263 788 M C 2.382 178.624 176.300 -0.097 0.000 1.063 788 M CA 1.479 56.702 55.300 -0.128 0.000 1.110 788 M CB -0.158 32.331 32.600 -0.185 0.000 1.374 788 M HN 0.015 nan 8.290 nan 0.000 0.411 789 K N 0.204 120.546 120.400 -0.097 0.000 2.057 789 K HA -0.171 4.150 4.320 0.001 0.000 0.206 789 K C 1.963 178.498 176.600 -0.108 0.000 1.050 789 K CA 1.263 57.503 56.287 -0.078 0.000 0.935 789 K CB 0.010 32.464 32.500 -0.076 0.000 0.715 789 K HN 0.388 nan 8.250 nan 0.000 0.439 790 Q N 0.505 120.194 119.800 -0.185 0.000 2.096 790 Q HA -0.195 4.146 4.340 0.001 0.000 0.204 790 Q C 1.801 177.753 176.000 -0.080 0.000 0.982 790 Q CA 1.433 57.143 55.803 -0.155 0.000 0.850 790 Q CB -0.242 28.379 28.738 -0.195 0.000 0.901 790 Q HN 0.514 nan 8.270 nan 0.000 0.422 791 Q N -0.532 119.227 119.800 -0.069 0.000 2.515 791 Q HA 0.044 4.385 4.340 0.001 0.000 0.212 791 Q C 0.702 176.688 176.000 -0.024 0.000 0.970 791 Q CA 0.499 56.281 55.803 -0.036 0.000 0.941 791 Q CB 0.116 28.835 28.738 -0.032 0.000 0.998 791 Q HN 0.607 nan 8.270 nan 0.000 0.518 792 G N 0.396 109.180 108.800 -0.026 0.000 2.157 792 G HA2 -0.255 3.706 3.960 0.001 0.000 0.248 792 G HA3 -0.255 3.706 3.960 0.001 0.000 0.248 792 G C -0.003 174.903 174.900 0.010 0.000 0.979 792 G CA -0.258 44.837 45.100 -0.008 0.000 0.650 792 G HN 0.300 nan 8.290 nan 0.000 0.529 793 Q N 0.220 120.025 119.800 0.009 0.000 2.260 793 Q HA 0.620 4.961 4.340 0.001 0.000 0.238 793 Q C 0.291 176.354 176.000 0.104 0.000 0.948 793 Q CA 0.488 56.326 55.803 0.059 0.000 0.895 793 Q CB 1.708 30.451 28.738 0.008 0.000 1.218 793 Q HN 0.877 nan 8.270 nan 0.000 0.470 794 S N -0.666 115.146 115.700 0.187 0.000 2.547 794 S HA 0.843 5.314 4.470 0.001 0.000 0.270 794 S C -0.429 174.247 174.600 0.127 0.000 1.150 794 S CA 0.096 58.387 58.200 0.150 0.000 0.850 794 S CB 1.978 65.210 63.200 0.054 0.000 1.118 794 S HN 1.072 nan 8.310 nan 0.000 0.461 795 G N 0.673 109.479 108.800 0.011 0.000 2.331 795 G HA2 0.514 4.475 3.960 0.001 0.000 0.479 795 G HA3 0.514 4.475 3.960 0.001 0.000 0.479 795 G C -0.532 174.138 174.900 -0.384 0.000 1.262 795 G CA -0.126 44.827 45.100 -0.245 0.000 1.029 795 G HN 1.978 nan 8.290 nan 0.000 0.487 796 A N -0.607 121.842 122.820 -0.617 0.000 2.330 796 A HA 0.950 5.270 4.320 0.001 0.000 0.327 796 A C -0.936 176.197 177.584 -0.751 0.000 1.155 796 A CA -0.405 51.350 52.037 -0.470 0.000 0.803 796 A CB 0.689 19.505 19.000 -0.306 0.000 1.208 796 A HN 1.318 nan 8.150 nan 0.000 0.477 797 F N 0.130 120.056 119.950 -0.040 0.000 2.599 797 F HA 0.611 5.139 4.527 0.002 0.000 0.311 797 F C 0.900 176.674 175.800 -0.043 0.000 1.076 797 F CA -0.374 57.608 58.000 -0.030 0.000 0.937 797 F CB 2.466 41.460 39.000 -0.010 0.000 1.282 797 F HN 0.673 nan 8.300 nan 0.000 0.460 798 T N -2.204 112.437 114.554 0.145 0.000 2.897 798 T HA 0.372 4.723 4.350 0.001 0.000 0.278 798 T C 1.064 175.769 174.700 0.008 0.000 0.981 798 T CA -0.211 61.911 62.100 0.037 0.000 0.973 798 T CB 1.326 70.208 68.868 0.023 0.000 1.092 798 T HN 0.663 nan 8.240 nan 0.000 0.543 799 V N -0.485 119.370 119.914 -0.098 0.000 3.078 799 V HA 0.040 4.161 4.120 0.001 0.000 0.265 799 V C 2.033 178.163 176.094 0.059 0.000 1.122 799 V CA 1.075 63.315 62.300 -0.101 0.000 1.141 799 V CB -1.438 30.259 31.823 -0.209 0.000 0.735 799 V HN 0.782 nan 8.190 nan 0.000 0.498 800 L N 0.091 121.329 121.223 0.026 0.000 2.478 800 L HA 0.125 4.466 4.340 0.001 0.000 0.223 800 L C 2.024 178.903 176.870 0.016 0.000 1.140 800 L CA 0.995 55.835 54.840 -0.001 0.000 0.842 800 L CB -0.421 41.627 42.059 -0.019 0.000 0.953 800 L HN 0.421 nan 8.230 nan 0.000 0.452 801 E N 0.005 120.243 120.200 0.064 0.000 2.501 801 E HA 0.085 4.436 4.350 0.001 0.000 0.200 801 E C -0.162 176.441 176.600 0.004 0.000 1.016 801 E CA -0.159 56.281 56.400 0.068 0.000 0.921 801 E CB 0.956 30.770 29.700 0.189 0.000 1.034 801 E HN 0.223 nan 8.360 nan 0.000 0.468 802 V N -1.546 118.392 119.914 0.040 0.000 2.448 802 V HA 0.774 4.895 4.120 0.001 0.000 0.295 802 V C 0.023 176.134 176.094 0.028 0.000 1.025 802 V CA -1.234 61.071 62.300 0.008 0.000 0.859 802 V CB 1.298 33.180 31.823 0.099 0.000 0.988 802 V HN 0.062 nan 8.190 nan 0.000 0.431 803 A N 5.860 128.672 122.820 -0.014 0.000 2.511 803 A HA 0.522 4.843 4.320 0.001 0.000 0.242 803 A C -1.004 176.581 177.584 0.002 0.000 1.069 803 A CA -0.647 51.426 52.037 0.060 0.000 0.763 803 A CB -0.126 18.978 19.000 0.174 0.000 1.001 803 A HN 0.844 nan 8.150 nan 0.000 0.498 804 P HA -0.268 nan 4.420 nan 0.000 0.216 804 P C 1.226 178.529 177.300 0.005 0.000 1.157 804 P CA 2.245 65.386 63.100 0.069 0.000 0.880 804 P CB -0.223 31.562 31.700 0.141 0.000 0.791 805 Y N -0.983 119.318 120.300 0.002 0.000 2.384 805 Y HA -0.120 4.431 4.550 0.001 0.000 0.289 805 Y C 1.769 177.654 175.900 -0.024 0.000 1.152 805 Y CA 0.819 58.913 58.100 -0.011 0.000 1.258 805 Y CB -1.667 36.792 38.460 -0.002 0.000 0.979 805 Y HN -0.118 nan 8.280 nan 0.000 0.549 806 L N 0.452 121.217 121.223 -0.763 0.000 2.265 806 L HA -0.160 4.181 4.340 0.001 0.000 0.215 806 L C 2.136 178.833 176.870 -0.289 0.000 1.117 806 L CA 0.789 55.261 54.840 -0.613 0.000 0.782 806 L CB -0.343 41.389 42.059 -0.545 0.000 0.914 806 L HN 0.410 nan 8.230 nan 0.000 0.441 807 L N -1.860 119.208 121.223 -0.259 0.000 2.341 807 L HA 0.040 4.381 4.340 0.001 0.000 0.214 807 L C 1.426 178.212 176.870 -0.140 0.000 1.115 807 L CA 0.037 54.728 54.840 -0.248 0.000 0.820 807 L CB -0.382 41.441 42.059 -0.392 0.000 0.944 807 L HN 0.095 nan 8.230 nan 0.000 0.452 808 S N 1.462 117.110 115.700 -0.087 0.000 2.545 808 S HA 0.206 4.677 4.470 0.001 0.000 0.275 808 S C -1.213 173.385 174.600 -0.003 0.000 1.299 808 S CA -1.314 56.869 58.200 -0.028 0.000 1.048 808 S CB 0.999 64.207 63.200 0.013 0.000 0.938 808 S HN 0.009 nan 8.310 nan 0.000 0.496 809 P HA 0.030 nan 4.420 nan 0.000 0.237 809 P C -0.177 177.139 177.300 0.028 0.000 1.178 809 P CA 0.521 63.630 63.100 0.015 0.000 0.766 809 P CB 0.170 31.876 31.700 0.010 0.000 0.876 810 E N 1.153 121.372 120.200 0.032 0.000 2.318 810 E HA 0.168 4.519 4.350 0.001 0.000 0.265 810 E C 0.288 176.924 176.600 0.060 0.000 1.069 810 E CA -0.607 55.817 56.400 0.039 0.000 0.893 810 E CB 0.718 30.439 29.700 0.034 0.000 1.076 810 E HN 0.306 nan 8.360 nan 0.000 0.414 811 N N 1.424 120.155 118.700 0.052 0.000 2.503 811 N HA -0.005 4.736 4.740 0.001 0.000 0.267 811 N C 0.981 176.524 175.510 0.055 0.000 1.214 811 N CA -0.444 52.642 53.050 0.060 0.000 0.959 811 N CB 1.241 39.750 38.487 0.036 0.000 1.142 811 N HN 0.259 nan 8.380 nan 0.000 0.455 812 L N 1.500 122.753 121.223 0.050 0.000 2.043 812 L HA -0.226 4.115 4.340 0.001 0.000 0.212 812 L C 1.463 178.309 176.870 -0.039 0.000 1.075 812 L CA 1.976 56.800 54.840 -0.027 0.000 0.752 812 L CB -0.684 41.258 42.059 -0.196 0.000 0.891 812 L HN 0.524 nan 8.230 nan 0.000 0.432 813 D N -0.312 120.070 120.400 -0.030 0.000 2.123 813 D HA -0.187 4.454 4.640 0.001 0.000 0.196 813 D C 1.819 178.112 176.300 -0.011 0.000 0.992 813 D CA 1.515 55.500 54.000 -0.025 0.000 0.833 813 D CB -0.225 40.564 40.800 -0.018 0.000 0.954 813 D HN 0.434 nan 8.370 nan 0.000 0.455 814 D N -0.350 120.051 120.400 0.001 0.000 2.144 814 D HA -0.090 4.551 4.640 0.001 0.000 0.200 814 D C 2.097 178.402 176.300 0.008 0.000 0.978 814 D CA 0.254 54.258 54.000 0.006 0.000 0.833 814 D CB -0.182 40.626 40.800 0.014 0.000 0.961 814 D HN 0.090 nan 8.370 nan 0.000 0.470 815 L N 0.664 121.895 121.223 0.013 0.000 1.994 815 L HA -0.078 4.263 4.340 0.001 0.000 0.208 815 L C 2.374 179.247 176.870 0.005 0.000 1.071 815 L CA 1.179 56.030 54.840 0.019 0.000 0.745 815 L CB -0.779 41.304 42.059 0.039 0.000 0.892 815 L HN 0.076 nan 8.230 nan 0.000 0.431 816 I N -0.932 119.631 120.570 -0.011 0.000 2.226 816 I HA -0.303 3.868 4.170 0.001 0.000 0.245 816 I C 2.497 178.607 176.117 -0.012 0.000 1.100 816 I CA 1.231 62.520 61.300 -0.019 0.000 1.374 816 I CB -0.510 37.468 38.000 -0.038 0.000 1.057 816 I HN 0.224 nan 8.210 nan 0.000 0.413 817 A N 0.264 123.079 122.820 -0.010 0.000 1.969 817 A HA -0.179 4.142 4.320 0.001 0.000 0.218 817 A C 2.471 180.054 177.584 -0.002 0.000 1.169 817 A CA 1.484 53.517 52.037 -0.006 0.000 0.635 817 A CB -0.383 18.614 19.000 -0.005 0.000 0.810 817 A HN 0.374 nan 8.150 nan 0.000 0.445 818 R N -1.368 119.132 120.500 0.001 0.000 2.191 818 R HA 0.017 4.358 4.340 0.001 0.000 0.196 818 R C 0.455 176.758 176.300 0.005 0.000 0.991 818 R CA 0.917 57.020 56.100 0.004 0.000 1.075 818 R CB 0.268 30.571 30.300 0.006 0.000 1.040 818 R HN 0.372 nan 8.270 nan 0.000 0.526 819 D N 0.285 120.690 120.400 0.007 0.000 2.392 819 D HA 0.072 4.713 4.640 0.001 0.000 0.206 819 D C 0.749 177.052 176.300 0.006 0.000 1.046 819 D CA 0.140 54.146 54.000 0.009 0.000 0.865 819 D CB 0.754 41.564 40.800 0.016 0.000 0.969 819 D HN -0.029 nan 8.370 nan 0.000 0.509 820 V N 0.000 119.915 119.914 0.002 0.000 2.409 820 V HA 0.000 4.121 4.120 0.001 0.000 0.244 820 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 820 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 820 V HN 0.000 nan 8.190 nan 0.000 0.556